----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 12:04:04]------------------------- 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. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.822479450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.359014400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.540548590000000 Atomic positions (fractional): *1 K 0.22514787605228 0.33256434988708 0.00000000000000 39.098 2 K 0.77485212394772 0.66743565011292 0.00000000000000 39.098 3 K 0.72514787605228 0.16743565011292 0.50000000000000 39.098 *4 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 5 K 0.27485212394772 0.83256434988708 0.50000000000000 39.098 6 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 *7 Y 0.50000000000000 0.00000000000000 0.00000000000000 88.906 8 Y 0.00000000000000 0.50000000000000 0.50000000000000 88.906 *9 B 0.76459024055493 0.33340879683843 0.00000000000000 10.811 10 B 0.23540975944507 0.66659120316157 0.00000000000000 10.811 11 B 0.73540975944507 0.83340879683843 0.50000000000000 10.811 12 B 0.26459024055493 0.16659120316157 0.50000000000000 10.811 *13 O 0.30272614828122 0.09732270711190 0.71709614539677 15.999 14 O 0.19727385171879 0.59732270711190 0.21709614539677 15.999 *15 O 0.19143220143473 0.30524774000711 0.50000000000000 15.999 16 O 0.69727385171878 0.90267729288810 0.71709614539677 15.999 17 O 0.30272614828122 0.09732270711190 0.28290385460323 15.999 18 O 0.80272614828122 0.40267729288810 0.21709614539677 15.999 19 O 0.19727385171879 0.59732270711190 0.78290385460323 15.999 20 O 0.69727385171878 0.90267729288810 0.28290385460323 15.999 21 O 0.80272614828122 0.40267729288810 0.78290385460323 15.999 22 O 0.30856779856527 0.80524774000711 0.00000000000000 15.999 23 O 0.69143220143473 0.19475225999289 0.00000000000000 15.999 24 O 0.80856779856527 0.69475225999289 0.50000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.822479450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.359014400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.540548590000000 Atomic positions (fractional): *1 K 0.22514787605228 0.33256434988708 0.00000000000000 39.098 > 1 2 K 0.77485212394772 0.66743565011292 0.00000000000000 39.098 > 2 3 K 0.72514787605228 0.16743565011292 0.50000000000000 39.098 > 3 *4 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 4 5 K 0.27485212394772 0.83256434988708 0.50000000000000 39.098 > 5 6 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 6 *7 Y 0.50000000000000 0.00000000000000 0.00000000000000 88.906 > 7 8 Y 0.00000000000000 0.50000000000000 0.50000000000000 88.906 > 8 *9 B 0.76459024055493 0.33340879683843 0.00000000000000 10.811 > 9 10 B 0.23540975944507 0.66659120316157 0.00000000000000 10.811 > 10 11 B 0.73540975944507 0.83340879683843 0.50000000000000 10.811 > 11 12 B 0.26459024055493 0.16659120316157 0.50000000000000 10.811 > 12 *13 O 0.30272614828122 0.09732270711190 0.71709614539677 15.999 > 13 14 O 0.19727385171879 0.59732270711190 0.21709614539677 15.999 > 14 *15 O 0.19143220143473 0.30524774000711 0.50000000000000 15.999 > 15 16 O 0.69727385171878 0.90267729288810 0.71709614539677 15.999 > 16 17 O 0.30272614828122 0.09732270711190 0.28290385460323 15.999 > 17 18 O 0.80272614828122 0.40267729288810 0.21709614539677 15.999 > 18 19 O 0.19727385171879 0.59732270711190 0.78290385460323 15.999 > 19 20 O 0.69727385171878 0.90267729288810 0.28290385460323 15.999 > 20 21 O 0.80272614828122 0.40267729288810 0.78290385460323 15.999 > 21 22 O 0.30856779856527 0.80524774000711 0.00000000000000 15.999 > 22 23 O 0.69143220143473 0.19475225999289 0.00000000000000 15.999 > 23 24 O 0.80856779856527 0.69475225999289 0.50000000000000 15.999 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.644958900000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.359014400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.081097180000000 Atomic positions (fractional): *1 K 0.11257393802614 0.33256434988708 0.00000000000000 39.098 > 1 2 K 0.61257393802614 0.33256434988708 0.00000000000000 39.098 > 1 3 K 0.11257393802614 0.33256434988708 0.50000000000000 39.098 > 1 4 K 0.61257393802614 0.33256434988708 0.50000000000000 39.098 > 1 5 K 0.38742606197386 0.66743565011292 0.00000000000000 39.098 > 2 6 K 0.88742606197386 0.66743565011292 0.00000000000000 39.098 > 2 7 K 0.38742606197386 0.66743565011292 0.50000000000000 39.098 > 2 8 K 0.88742606197386 0.66743565011292 0.50000000000000 39.098 > 2 9 K 0.36257393802614 0.16743565011292 0.25000000000000 39.098 > 3 10 K 0.86257393802614 0.16743565011292 0.25000000000000 39.098 > 3 11 K 0.36257393802614 0.16743565011292 0.75000000000000 39.098 > 3 12 K 0.86257393802614 0.16743565011292 0.75000000000000 39.098 > 3 *13 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 4 14 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 4 15 K 0.25000000000000 0.50000000000000 0.75000000000000 39.098 > 4 16 K 0.75000000000000 0.50000000000000 0.75000000000000 39.098 > 4 17 K 0.13742606197386 0.83256434988708 0.25000000000000 39.098 > 5 18 K 0.63742606197386 0.83256434988708 0.25000000000000 39.098 > 5 19 K 0.13742606197386 0.83256434988708 0.75000000000000 39.098 > 5 20 K 0.63742606197386 0.83256434988708 0.75000000000000 39.098 > 5 21 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 6 22 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 6 23 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 6 24 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 6 *25 Y 0.25000000000000 0.00000000000000 0.00000000000000 88.906 > 7 26 Y 0.75000000000000 0.00000000000000 0.00000000000000 88.906 > 7 27 Y 0.25000000000000 0.00000000000000 0.50000000000000 88.906 > 7 28 Y 0.75000000000000 0.00000000000000 0.50000000000000 88.906 > 7 29 Y 0.00000000000000 0.50000000000000 0.25000000000000 88.906 > 8 30 Y 0.50000000000000 0.50000000000000 0.25000000000000 88.906 > 8 31 Y 0.00000000000000 0.50000000000000 0.75000000000000 88.906 > 8 32 Y 0.50000000000000 0.50000000000000 0.75000000000000 88.906 > 8 *33 B 0.38229512027746 0.33340879683843 0.00000000000000 10.811 > 9 34 B 0.88229512027746 0.33340879683843 0.00000000000000 10.811 > 9 35 B 0.38229512027746 0.33340879683843 0.50000000000000 10.811 > 9 36 B 0.88229512027746 0.33340879683843 0.50000000000000 10.811 > 9 37 B 0.11770487972254 0.66659120316157 0.00000000000000 10.811 > 10 38 B 0.61770487972254 0.66659120316157 0.00000000000000 10.811 > 10 39 B 0.11770487972254 0.66659120316157 0.50000000000000 10.811 > 10 40 B 0.61770487972254 0.66659120316157 0.50000000000000 10.811 > 10 41 B 0.36770487972254 0.83340879683843 0.25000000000000 10.811 > 11 42 B 0.86770487972254 0.83340879683843 0.25000000000000 10.811 > 11 43 B 0.36770487972254 0.83340879683843 0.75000000000000 10.811 > 11 44 B 0.86770487972254 0.83340879683843 0.75000000000000 10.811 > 11 45 B 0.13229512027746 0.16659120316157 0.25000000000000 10.811 > 12 46 B 0.63229512027746 0.16659120316157 0.25000000000000 10.811 > 12 47 B 0.13229512027746 0.16659120316157 0.75000000000000 10.811 > 12 48 B 0.63229512027746 0.16659120316157 0.75000000000000 10.811 > 12 *49 O 0.15136307414061 0.09732270711190 0.35854807269838 15.999 > 13 50 O 0.65136307414061 0.09732270711190 0.35854807269838 15.999 > 13 51 O 0.15136307414061 0.09732270711190 0.85854807269838 15.999 > 13 52 O 0.65136307414061 0.09732270711190 0.85854807269838 15.999 > 13 53 O 0.09863692585939 0.59732270711190 0.10854807269838 15.999 > 14 54 O 0.59863692585939 0.59732270711190 0.10854807269838 15.999 > 14 55 O 0.09863692585939 0.59732270711190 0.60854807269838 15.999 > 14 56 O 0.59863692585939 0.59732270711190 0.60854807269838 15.999 > 14 *57 O 0.09571610071737 0.30524774000711 0.25000000000000 15.999 > 15 58 O 0.59571610071737 0.30524774000711 0.25000000000000 15.999 > 15 59 O 0.09571610071737 0.30524774000711 0.75000000000000 15.999 > 15 60 O 0.59571610071737 0.30524774000711 0.75000000000000 15.999 > 15 61 O 0.34863692585939 0.90267729288810 0.35854807269838 15.999 > 16 62 O 0.84863692585939 0.90267729288810 0.35854807269838 15.999 > 16 63 O 0.34863692585939 0.90267729288810 0.85854807269838 15.999 > 16 64 O 0.84863692585939 0.90267729288810 0.85854807269838 15.999 > 16 65 O 0.15136307414061 0.09732270711190 0.14145192730162 15.999 > 17 66 O 0.65136307414061 0.09732270711190 0.14145192730162 15.999 > 17 67 O 0.15136307414061 0.09732270711190 0.64145192730162 15.999 > 17 68 O 0.65136307414061 0.09732270711190 0.64145192730162 15.999 > 17 69 O 0.40136307414061 0.40267729288810 0.10854807269838 15.999 > 18 70 O 0.90136307414061 0.40267729288810 0.10854807269838 15.999 > 18 71 O 0.40136307414061 0.40267729288810 0.60854807269838 15.999 > 18 72 O 0.90136307414061 0.40267729288810 0.60854807269838 15.999 > 18 73 O 0.09863692585939 0.59732270711190 0.39145192730162 15.999 > 19 74 O 0.59863692585939 0.59732270711190 0.39145192730162 15.999 > 19 75 O 0.09863692585939 0.59732270711190 0.89145192730162 15.999 > 19 76 O 0.59863692585939 0.59732270711190 0.89145192730162 15.999 > 19 77 O 0.34863692585939 0.90267729288810 0.14145192730162 15.999 > 20 78 O 0.84863692585939 0.90267729288810 0.14145192730162 15.999 > 20 79 O 0.34863692585939 0.90267729288810 0.64145192730162 15.999 > 20 80 O 0.84863692585939 0.90267729288810 0.64145192730162 15.999 > 20 81 O 0.40136307414061 0.40267729288810 0.39145192730162 15.999 > 21 82 O 0.90136307414061 0.40267729288810 0.39145192730162 15.999 > 21 83 O 0.40136307414061 0.40267729288810 0.89145192730162 15.999 > 21 84 O 0.90136307414061 0.40267729288810 0.89145192730162 15.999 > 21 85 O 0.15428389928263 0.80524774000711 0.00000000000000 15.999 > 22 86 O 0.65428389928263 0.80524774000711 0.00000000000000 15.999 > 22 87 O 0.15428389928263 0.80524774000711 0.50000000000000 15.999 > 22 88 O 0.65428389928263 0.80524774000711 0.50000000000000 15.999 > 22 89 O 0.34571610071737 0.19475225999289 0.00000000000000 15.999 > 23 90 O 0.84571610071737 0.19475225999289 0.00000000000000 15.999 > 23 91 O 0.34571610071737 0.19475225999289 0.50000000000000 15.999 > 23 92 O 0.84571610071737 0.19475225999289 0.50000000000000 15.999 > 23 93 O 0.40428389928263 0.69475225999289 0.25000000000000 15.999 > 24 94 O 0.90428389928263 0.69475225999289 0.25000000000000 15.999 > 24 95 O 0.40428389928263 0.69475225999289 0.75000000000000 15.999 > 24 96 O 0.90428389928263 0.69475225999289 0.75000000000000 15.999 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6789113 0.0000000 0.0000000 0.0000000 2.9686713 0.0000000 0.0000000 0.0000000 2.9951089 -------------------------- Born effective charges -------------------------- 1 K 1.0425008 -0.1689063 0.0000000 -0.1303051 1.2153377 0.0000000 0.0000000 0.0000000 1.2221225 2 K 1.0425008 -0.1689063 0.0000000 -0.1303051 1.2153377 0.0000000 0.0000000 0.0000000 1.2221225 3 K 1.0425008 0.1689063 0.0000000 0.1303051 1.2153377 0.0000000 0.0000000 0.0000000 1.2221225 4 K 1.4033336 -0.0226460 0.0000000 -0.0242761 1.1122715 0.0000000 0.0000000 0.0000000 1.0446748 5 K 1.0425008 0.1689063 0.0000000 0.1303051 1.2153377 0.0000000 0.0000000 0.0000000 1.2221225 6 K 1.4033336 0.0226460 0.0000000 0.0242761 1.1122715 0.0000000 0.0000000 0.0000000 1.0446748 7 Y 3.9227275 0.2128375 0.0000000 0.0344474 4.1478648 0.0000000 0.0000000 0.0000000 4.1452546 8 Y 3.9227275 -0.2128375 0.0000000 -0.0344474 4.1478648 0.0000000 0.0000000 0.0000000 4.1452546 9 B 0.6864876 1.1805746 0.0000000 0.9946284 2.7336815 0.0000000 0.0000000 0.0000000 3.0264278 10 B 0.6864876 1.1805746 0.0000000 0.9946284 2.7336815 0.0000000 0.0000000 0.0000000 3.0264278 11 B 0.6864876 -1.1805746 0.0000000 -0.9946284 2.7336815 0.0000000 0.0000000 0.0000000 3.0264278 12 B 0.6864876 -1.1805746 0.0000000 -0.9946284 2.7336815 0.0000000 0.0000000 0.0000000 3.0264278 13 O -1.4129977 0.4128585 -0.4375179 0.4419139 -1.8118817 0.6886555 -0.5511154 0.6978531 -2.6938773 14 O -1.4129977 -0.4128585 0.4375179 -0.4419139 -1.8118817 0.6886555 0.5511154 0.6978531 -2.6938773 15 O -1.5660237 1.0254143 0.0000000 0.9728214 -2.9553240 0.0000000 0.0000000 0.0000000 -1.4557605 16 O -1.4129977 0.4128585 0.4375179 0.4419139 -1.8118817 -0.6886555 0.5511154 -0.6978531 -2.6938773 17 O -1.4129977 0.4128585 0.4375179 0.4419139 -1.8118817 -0.6886555 0.5511154 -0.6978531 -2.6938773 18 O -1.4129977 -0.4128585 -0.4375179 -0.4419139 -1.8118817 -0.6886555 -0.5511154 -0.6978531 -2.6938773 19 O -1.4129977 -0.4128585 -0.4375179 -0.4419139 -1.8118817 -0.6886555 -0.5511154 -0.6978531 -2.6938773 20 O -1.4129977 0.4128585 -0.4375179 0.4419139 -1.8118817 0.6886555 -0.5511154 0.6978531 -2.6938773 21 O -1.4129977 -0.4128585 0.4375179 -0.4419139 -1.8118817 0.6886555 0.5511154 0.6978531 -2.6938773 22 O -1.5660237 -1.0254143 0.0000000 -0.9728214 -2.9553240 0.0000000 0.0000000 0.0000000 -1.4557605 23 O -1.5660237 -1.0254143 0.0000000 -0.9728214 -2.9553240 0.0000000 0.0000000 0.0000000 -1.4557605 24 O -1.5660237 1.0254143 0.0000000 0.9728214 -2.9553240 0.0000000 0.0000000 0.0000000 -1.4557605 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1429 Number of blocks in projector: 1429 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: 358 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 222 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 222 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 209 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 209 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 209 Use standard eigh solver. Tree of FC basis block matrices: - (1429, 1395), data: False |-- (209, 203), data: True |-- (209, 203), data: True |-- (209, 203), data: True |-- (222, 220), data: True |-- (222, 220), data: True |-- (358, 346), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 400 - Time: 1.648 Solver_block: 200 / 400 - Time: 1.971 Solver_block: 300 / 400 - Time: 1.774 Solver_block: 400 / 400 - Time: 1.666 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 7.181 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1429 Number of blocks in projector: 1429 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: 358 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 222 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 222 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 209 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 209 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 209 Use standard eigh solver. Tree of FC basis block matrices: - (1429, 1395), data: False |-- (209, 203), data: True |-- (209, 203), data: True |-- (209, 203), data: True |-- (222, 220), data: True |-- (222, 220), data: True |-- (358, 346), 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 2026-01-08 12:04:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:04:33]------------------------- 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. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.822479450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.359014400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.540548590000000 Atomic positions (fractional): 1 K 0.22514787605228 0.33256434988708 0.00000000000000 39.098 2 K 0.77485212394772 0.66743565011292 0.00000000000000 39.098 3 K 0.72514787605228 0.16743565011292 0.50000000000000 39.098 4 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 5 K 0.27485212394772 0.83256434988708 0.50000000000000 39.098 6 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 7 Y 0.50000000000000 0.00000000000000 0.00000000000000 88.906 8 Y 0.00000000000000 0.50000000000000 0.50000000000000 88.906 9 B 0.76459024055493 0.33340879683843 0.00000000000000 10.811 10 B 0.23540975944507 0.66659120316157 0.00000000000000 10.811 11 B 0.73540975944507 0.83340879683843 0.50000000000000 10.811 12 B 0.26459024055493 0.16659120316157 0.50000000000000 10.811 13 O 0.30272614828122 0.09732270711190 0.71709614539677 15.999 14 O 0.19727385171879 0.59732270711190 0.21709614539677 15.999 15 O 0.19143220143473 0.30524774000711 0.50000000000000 15.999 16 O 0.69727385171878 0.90267729288810 0.71709614539677 15.999 17 O 0.30272614828122 0.09732270711190 0.28290385460323 15.999 18 O 0.80272614828122 0.40267729288810 0.21709614539677 15.999 19 O 0.19727385171879 0.59732270711190 0.78290385460323 15.999 20 O 0.69727385171878 0.90267729288810 0.28290385460323 15.999 21 O 0.80272614828122 0.40267729288810 0.78290385460323 15.999 22 O 0.30856779856527 0.80524774000711 0.00000000000000 15.999 23 O 0.69143220143473 0.19475225999289 0.00000000000000 15.999 24 O 0.80856779856527 0.69475225999289 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.644958900000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.359014400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.081097180000000 Atomic positions (fractional): 1 K 0.11257393802614 0.33256434988708 0.00000000000000 39.098 > 1 2 K 0.61257393802614 0.33256434988708 0.00000000000000 39.098 > 1 3 K 0.11257393802614 0.33256434988708 0.50000000000000 39.098 > 1 4 K 0.61257393802614 0.33256434988708 0.50000000000000 39.098 > 1 5 K 0.38742606197386 0.66743565011292 0.00000000000000 39.098 > 5 6 K 0.88742606197386 0.66743565011292 0.00000000000000 39.098 > 5 7 K 0.38742606197386 0.66743565011292 0.50000000000000 39.098 > 5 8 K 0.88742606197386 0.66743565011292 0.50000000000000 39.098 > 5 9 K 0.36257393802614 0.16743565011292 0.25000000000000 39.098 > 9 10 K 0.86257393802614 0.16743565011292 0.25000000000000 39.098 > 9 11 K 0.36257393802614 0.16743565011292 0.75000000000000 39.098 > 9 12 K 0.86257393802614 0.16743565011292 0.75000000000000 39.098 > 9 13 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 13 14 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 13 15 K 0.25000000000000 0.50000000000000 0.75000000000000 39.098 > 13 16 K 0.75000000000000 0.50000000000000 0.75000000000000 39.098 > 13 17 K 0.13742606197386 0.83256434988708 0.25000000000000 39.098 > 17 18 K 0.63742606197386 0.83256434988708 0.25000000000000 39.098 > 17 19 K 0.13742606197386 0.83256434988708 0.75000000000000 39.098 > 17 20 K 0.63742606197386 0.83256434988708 0.75000000000000 39.098 > 17 21 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 21 22 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 21 23 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 21 24 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 21 25 Y 0.25000000000000 0.00000000000000 0.00000000000000 88.906 > 25 26 Y 0.75000000000000 0.00000000000000 0.00000000000000 88.906 > 25 27 Y 0.25000000000000 0.00000000000000 0.50000000000000 88.906 > 25 28 Y 0.75000000000000 0.00000000000000 0.50000000000000 88.906 > 25 29 Y 0.00000000000000 0.50000000000000 0.25000000000000 88.906 > 29 30 Y 0.50000000000000 0.50000000000000 0.25000000000000 88.906 > 29 31 Y 0.00000000000000 0.50000000000000 0.75000000000000 88.906 > 29 32 Y 0.50000000000000 0.50000000000000 0.75000000000000 88.906 > 29 33 B 0.38229512027746 0.33340879683843 0.00000000000000 10.811 > 33 34 B 0.88229512027746 0.33340879683843 0.00000000000000 10.811 > 33 35 B 0.38229512027746 0.33340879683843 0.50000000000000 10.811 > 33 36 B 0.88229512027746 0.33340879683843 0.50000000000000 10.811 > 33 37 B 0.11770487972254 0.66659120316157 0.00000000000000 10.811 > 37 38 B 0.61770487972254 0.66659120316157 0.00000000000000 10.811 > 37 39 B 0.11770487972254 0.66659120316157 0.50000000000000 10.811 > 37 40 B 0.61770487972254 0.66659120316157 0.50000000000000 10.811 > 37 41 B 0.36770487972254 0.83340879683843 0.25000000000000 10.811 > 41 42 B 0.86770487972254 0.83340879683843 0.25000000000000 10.811 > 41 43 B 0.36770487972254 0.83340879683843 0.75000000000000 10.811 > 41 44 B 0.86770487972254 0.83340879683843 0.75000000000000 10.811 > 41 45 B 0.13229512027746 0.16659120316157 0.25000000000000 10.811 > 45 46 B 0.63229512027746 0.16659120316157 0.25000000000000 10.811 > 45 47 B 0.13229512027746 0.16659120316157 0.75000000000000 10.811 > 45 48 B 0.63229512027746 0.16659120316157 0.75000000000000 10.811 > 45 49 O 0.15136307414061 0.09732270711190 0.35854807269838 15.999 > 49 50 O 0.65136307414061 0.09732270711190 0.35854807269838 15.999 > 49 51 O 0.15136307414061 0.09732270711190 0.85854807269838 15.999 > 49 52 O 0.65136307414061 0.09732270711190 0.85854807269838 15.999 > 49 53 O 0.09863692585939 0.59732270711190 0.10854807269838 15.999 > 53 54 O 0.59863692585939 0.59732270711190 0.10854807269838 15.999 > 53 55 O 0.09863692585939 0.59732270711190 0.60854807269838 15.999 > 53 56 O 0.59863692585939 0.59732270711190 0.60854807269838 15.999 > 53 57 O 0.09571610071737 0.30524774000711 0.25000000000000 15.999 > 57 58 O 0.59571610071737 0.30524774000711 0.25000000000000 15.999 > 57 59 O 0.09571610071737 0.30524774000711 0.75000000000000 15.999 > 57 60 O 0.59571610071737 0.30524774000711 0.75000000000000 15.999 > 57 61 O 0.34863692585939 0.90267729288810 0.35854807269838 15.999 > 61 62 O 0.84863692585939 0.90267729288810 0.35854807269838 15.999 > 61 63 O 0.34863692585939 0.90267729288810 0.85854807269838 15.999 > 61 64 O 0.84863692585939 0.90267729288810 0.85854807269838 15.999 > 61 65 O 0.15136307414061 0.09732270711190 0.14145192730162 15.999 > 65 66 O 0.65136307414061 0.09732270711190 0.14145192730162 15.999 > 65 67 O 0.15136307414061 0.09732270711190 0.64145192730162 15.999 > 65 68 O 0.65136307414061 0.09732270711190 0.64145192730162 15.999 > 65 69 O 0.40136307414061 0.40267729288810 0.10854807269838 15.999 > 69 70 O 0.90136307414061 0.40267729288810 0.10854807269838 15.999 > 69 71 O 0.40136307414061 0.40267729288810 0.60854807269838 15.999 > 69 72 O 0.90136307414061 0.40267729288810 0.60854807269838 15.999 > 69 73 O 0.09863692585939 0.59732270711190 0.39145192730162 15.999 > 73 74 O 0.59863692585939 0.59732270711190 0.39145192730162 15.999 > 73 75 O 0.09863692585939 0.59732270711190 0.89145192730162 15.999 > 73 76 O 0.59863692585939 0.59732270711190 0.89145192730162 15.999 > 73 77 O 0.34863692585939 0.90267729288810 0.14145192730162 15.999 > 77 78 O 0.84863692585939 0.90267729288810 0.14145192730162 15.999 > 77 79 O 0.34863692585939 0.90267729288810 0.64145192730162 15.999 > 77 80 O 0.84863692585939 0.90267729288810 0.64145192730162 15.999 > 77 81 O 0.40136307414061 0.40267729288810 0.39145192730162 15.999 > 81 82 O 0.90136307414061 0.40267729288810 0.39145192730162 15.999 > 81 83 O 0.40136307414061 0.40267729288810 0.89145192730162 15.999 > 81 84 O 0.90136307414061 0.40267729288810 0.89145192730162 15.999 > 81 85 O 0.15428389928263 0.80524774000711 0.00000000000000 15.999 > 85 86 O 0.65428389928263 0.80524774000711 0.00000000000000 15.999 > 85 87 O 0.15428389928263 0.80524774000711 0.50000000000000 15.999 > 85 88 O 0.65428389928263 0.80524774000711 0.50000000000000 15.999 > 85 89 O 0.34571610071737 0.19475225999289 0.00000000000000 15.999 > 89 90 O 0.84571610071737 0.19475225999289 0.00000000000000 15.999 > 89 91 O 0.34571610071737 0.19475225999289 0.50000000000000 15.999 > 89 92 O 0.84571610071737 0.19475225999289 0.50000000000000 15.999 > 89 93 O 0.40428389928263 0.69475225999289 0.25000000000000 15.999 > 93 94 O 0.90428389928263 0.69475225999289 0.25000000000000 15.999 > 93 95 O 0.40428389928263 0.69475225999289 0.75000000000000 15.999 > 93 96 O 0.90428389928263 0.69475225999289 0.75000000000000 15.999 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6789113 0.0000000 0.0000000 0.0000000 2.9686713 0.0000000 0.0000000 0.0000000 2.9951089 -------------------------- Born effective charges -------------------------- 1 K 1.0425008 -0.1689063 0.0000000 -0.1303051 1.2153377 0.0000000 0.0000000 0.0000000 1.2221225 2 K 1.0425008 -0.1689063 0.0000000 -0.1303051 1.2153377 0.0000000 0.0000000 0.0000000 1.2221225 3 K 1.0425008 0.1689063 0.0000000 0.1303051 1.2153377 0.0000000 0.0000000 0.0000000 1.2221225 4 K 1.4033336 -0.0226460 0.0000000 -0.0242761 1.1122715 0.0000000 0.0000000 0.0000000 1.0446748 5 K 1.0425008 0.1689063 0.0000000 0.1303051 1.2153377 0.0000000 0.0000000 0.0000000 1.2221225 6 K 1.4033336 0.0226460 0.0000000 0.0242761 1.1122715 0.0000000 0.0000000 0.0000000 1.0446748 7 Y 3.9227275 0.2128375 0.0000000 0.0344474 4.1478648 0.0000000 0.0000000 0.0000000 4.1452546 8 Y 3.9227275 -0.2128375 0.0000000 -0.0344474 4.1478648 0.0000000 0.0000000 0.0000000 4.1452546 9 B 0.6864876 1.1805746 0.0000000 0.9946284 2.7336815 0.0000000 0.0000000 0.0000000 3.0264278 10 B 0.6864876 1.1805746 0.0000000 0.9946284 2.7336815 0.0000000 0.0000000 0.0000000 3.0264278 11 B 0.6864876 -1.1805746 0.0000000 -0.9946284 2.7336815 0.0000000 0.0000000 0.0000000 3.0264278 12 B 0.6864876 -1.1805746 0.0000000 -0.9946284 2.7336815 0.0000000 0.0000000 0.0000000 3.0264278 13 O -1.4129977 0.4128585 -0.4375179 0.4419139 -1.8118817 0.6886555 -0.5511154 0.6978531 -2.6938773 14 O -1.4129977 -0.4128585 0.4375179 -0.4419139 -1.8118817 0.6886555 0.5511154 0.6978531 -2.6938773 15 O -1.5660237 1.0254143 0.0000000 0.9728214 -2.9553240 0.0000000 0.0000000 0.0000000 -1.4557605 16 O -1.4129977 0.4128585 0.4375179 0.4419139 -1.8118817 -0.6886555 0.5511154 -0.6978531 -2.6938773 17 O -1.4129977 0.4128585 0.4375179 0.4419139 -1.8118817 -0.6886555 0.5511154 -0.6978531 -2.6938773 18 O -1.4129977 -0.4128585 -0.4375179 -0.4419139 -1.8118817 -0.6886555 -0.5511154 -0.6978531 -2.6938773 19 O -1.4129977 -0.4128585 -0.4375179 -0.4419139 -1.8118817 -0.6886555 -0.5511154 -0.6978531 -2.6938773 20 O -1.4129977 0.4128585 -0.4375179 0.4419139 -1.8118817 0.6886555 -0.5511154 0.6978531 -2.6938773 21 O -1.4129977 -0.4128585 0.4375179 -0.4419139 -1.8118817 0.6886555 0.5511154 0.6978531 -2.6938773 22 O -1.5660237 -1.0254143 0.0000000 -0.9728214 -2.9553240 0.0000000 0.0000000 0.0000000 -1.4557605 23 O -1.5660237 -1.0254143 0.0000000 -0.9728214 -2.9553240 0.0000000 0.0000000 0.0000000 -1.4557605 24 O -1.5660237 1.0254143 0.0000000 0.9728214 -2.9553240 0.0000000 0.0000000 0.0000000 -1.4557605 ---------------------------------------------------------------------------- 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[ 13, 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000008 (xyy) 0.00000008 (xyy) 0.00000008 (xyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000002 (xy) 0.00000002 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:04:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:04:51]------------------------- 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. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.822479450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.359014400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.540548590000000 Atomic positions (fractional): 1 K 0.22514787605228 0.33256434988708 0.00000000000000 39.098 2 K 0.77485212394772 0.66743565011292 0.00000000000000 39.098 3 K 0.72514787605228 0.16743565011292 0.50000000000000 39.098 4 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 5 K 0.27485212394772 0.83256434988708 0.50000000000000 39.098 6 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 7 Y 0.50000000000000 0.00000000000000 0.00000000000000 88.906 8 Y 0.00000000000000 0.50000000000000 0.50000000000000 88.906 9 B 0.76459024055493 0.33340879683843 0.00000000000000 10.811 10 B 0.23540975944507 0.66659120316157 0.00000000000000 10.811 11 B 0.73540975944507 0.83340879683843 0.50000000000000 10.811 12 B 0.26459024055493 0.16659120316157 0.50000000000000 10.811 13 O 0.30272614828122 0.09732270711190 0.71709614539677 15.999 14 O 0.19727385171879 0.59732270711190 0.21709614539677 15.999 15 O 0.19143220143473 0.30524774000711 0.50000000000000 15.999 16 O 0.69727385171878 0.90267729288810 0.71709614539677 15.999 17 O 0.30272614828122 0.09732270711190 0.28290385460323 15.999 18 O 0.80272614828122 0.40267729288810 0.21709614539677 15.999 19 O 0.19727385171879 0.59732270711190 0.78290385460323 15.999 20 O 0.69727385171878 0.90267729288810 0.28290385460323 15.999 21 O 0.80272614828122 0.40267729288810 0.78290385460323 15.999 22 O 0.30856779856527 0.80524774000711 0.00000000000000 15.999 23 O 0.69143220143473 0.19475225999289 0.00000000000000 15.999 24 O 0.80856779856527 0.69475225999289 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.644958900000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.359014400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.081097180000000 Atomic positions (fractional): 1 K 0.11257393802614 0.33256434988708 0.00000000000000 39.098 > 1 2 K 0.61257393802614 0.33256434988708 0.00000000000000 39.098 > 1 3 K 0.11257393802614 0.33256434988708 0.50000000000000 39.098 > 1 4 K 0.61257393802614 0.33256434988708 0.50000000000000 39.098 > 1 5 K 0.38742606197386 0.66743565011292 0.00000000000000 39.098 > 5 6 K 0.88742606197386 0.66743565011292 0.00000000000000 39.098 > 5 7 K 0.38742606197386 0.66743565011292 0.50000000000000 39.098 > 5 8 K 0.88742606197386 0.66743565011292 0.50000000000000 39.098 > 5 9 K 0.36257393802614 0.16743565011292 0.25000000000000 39.098 > 9 10 K 0.86257393802614 0.16743565011292 0.25000000000000 39.098 > 9 11 K 0.36257393802614 0.16743565011292 0.75000000000000 39.098 > 9 12 K 0.86257393802614 0.16743565011292 0.75000000000000 39.098 > 9 13 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 13 14 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 13 15 K 0.25000000000000 0.50000000000000 0.75000000000000 39.098 > 13 16 K 0.75000000000000 0.50000000000000 0.75000000000000 39.098 > 13 17 K 0.13742606197386 0.83256434988708 0.25000000000000 39.098 > 17 18 K 0.63742606197386 0.83256434988708 0.25000000000000 39.098 > 17 19 K 0.13742606197386 0.83256434988708 0.75000000000000 39.098 > 17 20 K 0.63742606197386 0.83256434988708 0.75000000000000 39.098 > 17 21 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 21 22 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 21 23 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 21 24 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 21 25 Y 0.25000000000000 0.00000000000000 0.00000000000000 88.906 > 25 26 Y 0.75000000000000 0.00000000000000 0.00000000000000 88.906 > 25 27 Y 0.25000000000000 0.00000000000000 0.50000000000000 88.906 > 25 28 Y 0.75000000000000 0.00000000000000 0.50000000000000 88.906 > 25 29 Y 0.00000000000000 0.50000000000000 0.25000000000000 88.906 > 29 30 Y 0.50000000000000 0.50000000000000 0.25000000000000 88.906 > 29 31 Y 0.00000000000000 0.50000000000000 0.75000000000000 88.906 > 29 32 Y 0.50000000000000 0.50000000000000 0.75000000000000 88.906 > 29 33 B 0.38229512027746 0.33340879683843 0.00000000000000 10.811 > 33 34 B 0.88229512027746 0.33340879683843 0.00000000000000 10.811 > 33 35 B 0.38229512027746 0.33340879683843 0.50000000000000 10.811 > 33 36 B 0.88229512027746 0.33340879683843 0.50000000000000 10.811 > 33 37 B 0.11770487972254 0.66659120316157 0.00000000000000 10.811 > 37 38 B 0.61770487972254 0.66659120316157 0.00000000000000 10.811 > 37 39 B 0.11770487972254 0.66659120316157 0.50000000000000 10.811 > 37 40 B 0.61770487972254 0.66659120316157 0.50000000000000 10.811 > 37 41 B 0.36770487972254 0.83340879683843 0.25000000000000 10.811 > 41 42 B 0.86770487972254 0.83340879683843 0.25000000000000 10.811 > 41 43 B 0.36770487972254 0.83340879683843 0.75000000000000 10.811 > 41 44 B 0.86770487972254 0.83340879683843 0.75000000000000 10.811 > 41 45 B 0.13229512027746 0.16659120316157 0.25000000000000 10.811 > 45 46 B 0.63229512027746 0.16659120316157 0.25000000000000 10.811 > 45 47 B 0.13229512027746 0.16659120316157 0.75000000000000 10.811 > 45 48 B 0.63229512027746 0.16659120316157 0.75000000000000 10.811 > 45 49 O 0.15136307414061 0.09732270711190 0.35854807269838 15.999 > 49 50 O 0.65136307414061 0.09732270711190 0.35854807269838 15.999 > 49 51 O 0.15136307414061 0.09732270711190 0.85854807269838 15.999 > 49 52 O 0.65136307414061 0.09732270711190 0.85854807269838 15.999 > 49 53 O 0.09863692585939 0.59732270711190 0.10854807269838 15.999 > 53 54 O 0.59863692585939 0.59732270711190 0.10854807269838 15.999 > 53 55 O 0.09863692585939 0.59732270711190 0.60854807269838 15.999 > 53 56 O 0.59863692585939 0.59732270711190 0.60854807269838 15.999 > 53 57 O 0.09571610071737 0.30524774000711 0.25000000000000 15.999 > 57 58 O 0.59571610071737 0.30524774000711 0.25000000000000 15.999 > 57 59 O 0.09571610071737 0.30524774000711 0.75000000000000 15.999 > 57 60 O 0.59571610071737 0.30524774000711 0.75000000000000 15.999 > 57 61 O 0.34863692585939 0.90267729288810 0.35854807269838 15.999 > 61 62 O 0.84863692585939 0.90267729288810 0.35854807269838 15.999 > 61 63 O 0.34863692585939 0.90267729288810 0.85854807269838 15.999 > 61 64 O 0.84863692585939 0.90267729288810 0.85854807269838 15.999 > 61 65 O 0.15136307414061 0.09732270711190 0.14145192730162 15.999 > 65 66 O 0.65136307414061 0.09732270711190 0.14145192730162 15.999 > 65 67 O 0.15136307414061 0.09732270711190 0.64145192730162 15.999 > 65 68 O 0.65136307414061 0.09732270711190 0.64145192730162 15.999 > 65 69 O 0.40136307414061 0.40267729288810 0.10854807269838 15.999 > 69 70 O 0.90136307414061 0.40267729288810 0.10854807269838 15.999 > 69 71 O 0.40136307414061 0.40267729288810 0.60854807269838 15.999 > 69 72 O 0.90136307414061 0.40267729288810 0.60854807269838 15.999 > 69 73 O 0.09863692585939 0.59732270711190 0.39145192730162 15.999 > 73 74 O 0.59863692585939 0.59732270711190 0.39145192730162 15.999 > 73 75 O 0.09863692585939 0.59732270711190 0.89145192730162 15.999 > 73 76 O 0.59863692585939 0.59732270711190 0.89145192730162 15.999 > 73 77 O 0.34863692585939 0.90267729288810 0.14145192730162 15.999 > 77 78 O 0.84863692585939 0.90267729288810 0.14145192730162 15.999 > 77 79 O 0.34863692585939 0.90267729288810 0.64145192730162 15.999 > 77 80 O 0.84863692585939 0.90267729288810 0.64145192730162 15.999 > 77 81 O 0.40136307414061 0.40267729288810 0.39145192730162 15.999 > 81 82 O 0.90136307414061 0.40267729288810 0.39145192730162 15.999 > 81 83 O 0.40136307414061 0.40267729288810 0.89145192730162 15.999 > 81 84 O 0.90136307414061 0.40267729288810 0.89145192730162 15.999 > 81 85 O 0.15428389928263 0.80524774000711 0.00000000000000 15.999 > 85 86 O 0.65428389928263 0.80524774000711 0.00000000000000 15.999 > 85 87 O 0.15428389928263 0.80524774000711 0.50000000000000 15.999 > 85 88 O 0.65428389928263 0.80524774000711 0.50000000000000 15.999 > 85 89 O 0.34571610071737 0.19475225999289 0.00000000000000 15.999 > 89 90 O 0.84571610071737 0.19475225999289 0.00000000000000 15.999 > 89 91 O 0.34571610071737 0.19475225999289 0.50000000000000 15.999 > 89 92 O 0.84571610071737 0.19475225999289 0.50000000000000 15.999 > 89 93 O 0.40428389928263 0.69475225999289 0.25000000000000 15.999 > 93 94 O 0.90428389928263 0.69475225999289 0.25000000000000 15.999 > 93 95 O 0.40428389928263 0.69475225999289 0.75000000000000 15.999 > 93 96 O 0.90428389928263 0.69475225999289 0.75000000000000 15.999 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.6789113 0.0000000 0.0000000 0.0000000 2.9686713 0.0000000 0.0000000 0.0000000 2.9951089 -------------------------- Born effective charges -------------------------- 1 K 1.0425008 -0.1689063 0.0000000 -0.1303051 1.2153377 0.0000000 0.0000000 0.0000000 1.2221225 2 K 1.0425008 -0.1689063 0.0000000 -0.1303051 1.2153377 0.0000000 0.0000000 0.0000000 1.2221225 3 K 1.0425008 0.1689063 0.0000000 0.1303051 1.2153377 0.0000000 0.0000000 0.0000000 1.2221225 4 K 1.4033336 -0.0226460 0.0000000 -0.0242761 1.1122715 0.0000000 0.0000000 0.0000000 1.0446748 5 K 1.0425008 0.1689063 0.0000000 0.1303051 1.2153377 0.0000000 0.0000000 0.0000000 1.2221225 6 K 1.4033336 0.0226460 0.0000000 0.0242761 1.1122715 0.0000000 0.0000000 0.0000000 1.0446748 7 Y 3.9227275 0.2128375 0.0000000 0.0344474 4.1478648 0.0000000 0.0000000 0.0000000 4.1452546 8 Y 3.9227275 -0.2128375 0.0000000 -0.0344474 4.1478648 0.0000000 0.0000000 0.0000000 4.1452546 9 B 0.6864876 1.1805746 0.0000000 0.9946284 2.7336815 0.0000000 0.0000000 0.0000000 3.0264278 10 B 0.6864876 1.1805746 0.0000000 0.9946284 2.7336815 0.0000000 0.0000000 0.0000000 3.0264278 11 B 0.6864876 -1.1805746 0.0000000 -0.9946284 2.7336815 0.0000000 0.0000000 0.0000000 3.0264278 12 B 0.6864876 -1.1805746 0.0000000 -0.9946284 2.7336815 0.0000000 0.0000000 0.0000000 3.0264278 13 O -1.4129977 0.4128585 -0.4375179 0.4419139 -1.8118817 0.6886555 -0.5511154 0.6978531 -2.6938773 14 O -1.4129977 -0.4128585 0.4375179 -0.4419139 -1.8118817 0.6886555 0.5511154 0.6978531 -2.6938773 15 O -1.5660237 1.0254143 0.0000000 0.9728214 -2.9553240 0.0000000 0.0000000 0.0000000 -1.4557605 16 O -1.4129977 0.4128585 0.4375179 0.4419139 -1.8118817 -0.6886555 0.5511154 -0.6978531 -2.6938773 17 O -1.4129977 0.4128585 0.4375179 0.4419139 -1.8118817 -0.6886555 0.5511154 -0.6978531 -2.6938773 18 O -1.4129977 -0.4128585 -0.4375179 -0.4419139 -1.8118817 -0.6886555 -0.5511154 -0.6978531 -2.6938773 19 O -1.4129977 -0.4128585 -0.4375179 -0.4419139 -1.8118817 -0.6886555 -0.5511154 -0.6978531 -2.6938773 20 O -1.4129977 0.4128585 -0.4375179 0.4419139 -1.8118817 0.6886555 -0.5511154 0.6978531 -2.6938773 21 O -1.4129977 -0.4128585 0.4375179 -0.4419139 -1.8118817 0.6886555 0.5511154 0.6978531 -2.6938773 22 O -1.5660237 -1.0254143 0.0000000 -0.9728214 -2.9553240 0.0000000 0.0000000 0.0000000 -1.4557605 23 O -1.5660237 -1.0254143 0.0000000 -0.9728214 -2.9553240 0.0000000 0.0000000 0.0000000 -1.4557605 24 O -1.5660237 1.0254143 0.0000000 0.9728214 -2.9553240 0.0000000 0.0000000 0.0000000 -1.4557605 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000008 (xyy) 0.00000008 (xyy) 0.00000008 (xyy) 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 5 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: 0.59, Number of G-points: 313, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.093 ( 0.000 0.000 0.000) 0.000 2.129 ( 0.000 0.000 0.000) 0.000 2.187 ( 0.000 0.000 0.000) 0.000 2.196 ( 0.000 0.000 0.000) 0.000 2.352 ( 0.000 0.000 0.000) 0.000 2.783 ( 0.000 0.000 0.000) 0.000 2.951 ( 0.000 0.000 0.000) 0.000 3.099 ( 0.000 0.000 0.000) 0.000 3.259 ( 0.000 0.000 0.000) 0.000 3.335 ( 0.000 0.000 0.000) 0.000 3.792 ( 0.000 0.000 0.000) 0.000 3.887 ( 0.000 0.000 0.000) 0.000 4.289 ( 0.000 0.000 0.000) 0.000 4.521 ( 0.000 0.000 0.000) 0.000 4.532 ( 0.000 0.000 0.000) 0.000 4.576 ( 0.000 0.000 0.000) 0.000 4.750 ( 0.000 0.000 0.000) 0.000 5.150 ( 0.000 0.000 0.000) 0.000 5.374 ( 0.000 0.000 0.000) 0.000 5.385 ( 0.000 0.000 0.000) 0.000 5.490 ( 0.000 0.000 0.000) 0.000 5.576 ( 0.000 0.000 0.000) 0.000 5.610 ( 0.000 0.000 0.000) 0.000 5.675 ( 0.000 0.000 0.000) 0.000 5.732 ( 0.000 0.000 0.000) 0.000 5.769 ( 0.000 0.000 0.000) 0.000 5.905 ( 0.000 0.000 0.000) 0.000 5.977 ( 0.000 0.000 0.000) 0.000 5.992 ( 0.000 0.000 0.000) 0.000 6.473 ( 0.000 0.000 0.000) 0.000 6.642 ( 0.000 0.000 0.000) 0.000 6.764 ( 0.000 0.000 0.000) 0.000 6.987 ( 0.000 0.000 0.000) 0.000 7.201 ( 0.000 0.000 0.000) 0.000 7.353 ( 0.000 0.000 0.000) 0.000 7.380 ( 0.000 0.000 0.000) 0.000 7.653 ( 0.000 0.000 0.000) 0.000 7.785 ( 0.000 0.000 0.000) 0.000 7.803 ( 0.000 0.000 0.000) 0.000 7.939 ( 0.000 0.000 0.000) 0.000 7.968 ( 0.000 0.000 0.000) 0.000 8.299 ( 0.000 0.000 0.000) 0.000 8.433 ( 0.000 0.000 0.000) 0.000 8.804 ( 0.000 0.000 0.000) 0.000 10.235 ( 0.000 0.000 0.000) 0.000 16.978 ( 0.000 0.000 0.000) 0.000 17.077 ( 0.000 0.000 0.000) 0.000 17.099 ( 0.000 0.000 0.000) 0.000 17.125 ( 0.000 0.000 0.000) 0.000 17.249 ( 0.000 0.000 0.000) 0.000 17.301 ( 0.000 0.000 0.000) 0.000 17.355 ( 0.000 0.000 0.000) 0.000 17.746 ( 0.000 0.000 0.000) 0.000 21.812 ( 0.000 0.000 0.000) 0.000 21.864 ( 0.000 0.000 0.000) 0.000 21.931 ( 0.000 0.000 0.000) 0.000 22.062 ( 0.000 0.000 0.000) 0.000 27.892 ( 0.000 0.000 0.000) 0.000 27.943 ( 0.000 0.000 0.000) 0.000 27.993 ( 0.000 0.000 0.000) 0.000 28.507 ( 0.000 0.000 0.000) 0.000 35.309 ( 0.000 0.000 0.000) 0.000 35.464 ( 0.000 0.000 0.000) 0.000 35.478 ( 0.000 0.000 0.000) 0.000 35.503 ( 0.000 0.000 0.000) 0.000 35.516 ( 0.000 0.000 0.000) 0.000 35.625 ( 0.000 0.000 0.000) 0.000 35.810 ( 0.000 0.000 0.000) 0.000 39.424 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.288 ( 12.855 0.000 0.000) 12.855 0.322 ( 16.347 0.000 0.000) 16.347 1.010 ( 44.088 0.000 0.000) 44.088 1.205 ( 9.542 0.000 0.000) 9.542 2.113 ( -2.191 0.000 0.000) 2.191 2.346 ( 2.134 0.000 0.000) 2.134 2.443 ( 20.275 0.000 0.000) 20.275 2.526 ( -20.339 0.000 0.000) 20.339 2.579 ( -17.162 0.000 0.000) 17.162 2.766 ( 5.157 0.000 0.000) 5.157 3.250 ( -1.632 0.000 0.000) 1.632 3.269 ( -5.516 0.000 0.000) 5.516 3.493 ( 18.020 0.000 0.000) 18.020 3.798 ( 0.914 0.000 0.000) 0.914 3.954 ( 5.308 0.000 0.000) 5.308 4.358 ( 6.418 0.000 0.000) 6.418 4.520 ( -1.743 0.000 0.000) 1.743 4.585 ( 5.510 0.000 0.000) 5.510 4.631 ( 5.099 0.000 0.000) 5.099 4.768 ( -0.587 0.000 0.000) 0.587 5.185 ( 3.106 0.000 0.000) 3.106 5.347 ( -2.648 0.000 0.000) 2.648 5.387 ( -9.658 0.000 0.000) 9.658 5.476 ( -1.342 0.000 0.000) 1.342 5.531 ( 0.669 0.000 0.000) 0.669 5.629 ( -1.771 0.000 0.000) 1.771 5.661 ( 0.359 0.000 0.000) 0.359 5.813 ( 5.156 0.000 0.000) 5.156 5.897 ( 7.691 0.000 0.000) 7.691 5.958 ( -3.154 0.000 0.000) 3.154 5.983 ( -0.214 0.000 0.000) 0.214 6.209 ( -7.783 0.000 0.000) 7.783 6.420 ( -4.570 0.000 0.000) 4.570 6.579 ( -8.838 0.000 0.000) 8.838 7.041 ( 4.586 0.000 0.000) 4.586 7.196 ( -0.425 0.000 0.000) 0.425 7.206 ( -10.479 0.000 0.000) 10.479 7.361 ( -1.557 0.000 0.000) 1.557 7.678 ( 2.137 0.000 0.000) 2.137 7.739 ( -3.356 0.000 0.000) 3.356 7.820 ( 0.545 0.000 0.000) 0.545 7.822 ( -6.557 0.000 0.000) 6.557 7.952 ( 1.130 0.000 0.000) 1.130 7.983 ( 1.002 0.000 0.000) 1.002 8.400 ( 7.585 0.000 0.000) 7.585 8.491 ( 4.540 0.000 0.000) 4.540 10.266 ( 3.048 0.000 0.000) 3.048 10.953 ( -2.910 0.000 0.000) 2.910 16.995 ( 1.527 0.000 0.000) 1.527 17.072 ( -0.253 0.000 0.000) 0.253 17.114 ( 1.175 0.000 0.000) 1.175 17.120 ( -0.458 0.000 0.000) 0.458 17.244 ( -0.449 0.000 0.000) 0.449 17.276 ( -2.020 0.000 0.000) 2.020 17.397 ( 1.510 0.000 0.000) 1.510 17.725 ( -1.960 0.000 0.000) 1.960 21.870 ( 0.514 0.000 0.000) 0.514 21.931 ( -0.061 0.000 0.000) 0.061 22.068 ( 0.503 0.000 0.000) 0.503 22.146 ( -0.147 0.000 0.000) 0.147 27.915 ( 2.005 0.000 0.000) 2.005 27.939 ( -0.421 0.000 0.000) 0.421 27.993 ( 0.197 0.000 0.000) 0.197 28.474 ( -3.033 0.000 0.000) 3.033 35.318 ( 0.807 0.000 0.000) 0.807 35.468 ( 0.344 0.000 0.000) 0.344 35.489 ( -1.163 0.000 0.000) 1.163 35.492 ( 1.298 0.000 0.000) 1.298 35.518 ( 0.018 0.000 0.000) 0.018 35.622 ( -0.254 0.000 0.000) 0.254 36.862 ( 9.306 0.000 0.000) 9.306 39.250 ( -16.036 0.000 0.000) 16.036 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 14.135 0.000 0.000) 14.135 0.698 ( 19.693 0.000 0.000) 19.693 1.444 ( 12.374 0.000 0.000) 12.374 1.701 ( 16.476 0.000 0.000) 16.476 1.897 ( -18.900 0.000 0.000) 18.900 2.145 ( -23.142 0.000 0.000) 23.142 2.265 ( -0.131 0.000 0.000) 0.131 2.368 ( 0.904 0.000 0.000) 0.904 3.007 ( 29.519 0.000 0.000) 29.519 3.029 ( 20.007 0.000 0.000) 20.007 3.148 ( -5.174 0.000 0.000) 5.174 3.185 ( -4.104 0.000 0.000) 4.104 3.808 ( 11.407 0.000 0.000) 11.407 3.843 ( 3.460 0.000 0.000) 3.460 4.077 ( 6.297 0.000 0.000) 6.297 4.459 ( -4.063 0.000 0.000) 4.063 4.531 ( 9.126 0.000 0.000) 9.126 4.719 ( 6.612 0.000 0.000) 6.612 4.743 ( 4.422 0.000 0.000) 4.422 4.762 ( 0.320 0.000 0.000) 0.320 5.209 ( -7.271 0.000 0.000) 7.271 5.260 ( -5.648 0.000 0.000) 5.648 5.261 ( 3.692 0.000 0.000) 3.692 5.438 ( -2.219 0.000 0.000) 2.219 5.556 ( 1.723 0.000 0.000) 1.723 5.627 ( 1.691 0.000 0.000) 1.691 5.652 ( -1.316 0.000 0.000) 1.316 5.866 ( -12.326 0.000 0.000) 12.326 5.873 ( -4.603 0.000 0.000) 4.603 5.923 ( 5.218 0.000 0.000) 5.218 5.934 ( -17.830 0.000 0.000) 17.830 6.026 ( 4.994 0.000 0.000) 4.994 6.301 ( -6.408 0.000 0.000) 6.408 6.395 ( -7.675 0.000 0.000) 7.675 7.089 ( 1.638 0.000 0.000) 1.638 7.146 ( 4.433 0.000 0.000) 4.433 7.187 ( -0.356 0.000 0.000) 0.356 7.338 ( 0.278 0.000 0.000) 0.278 7.651 ( -5.041 0.000 0.000) 5.041 7.657 ( -8.915 0.000 0.000) 8.915 7.729 ( 2.483 0.000 0.000) 2.483 7.822 ( -0.313 0.000 0.000) 0.313 7.979 ( 1.207 0.000 0.000) 1.207 8.000 ( 0.516 0.000 0.000) 0.516 8.546 ( 5.587 0.000 0.000) 5.587 8.585 ( 3.840 0.000 0.000) 3.840 10.367 ( 6.548 0.000 0.000) 6.548 10.861 ( -5.880 0.000 0.000) 5.880 17.038 ( 2.564 0.000 0.000) 2.564 17.071 ( 0.144 0.000 0.000) 0.144 17.107 ( -0.728 0.000 0.000) 0.728 17.143 ( 1.515 0.000 0.000) 1.515 17.225 ( -2.794 0.000 0.000) 2.794 17.230 ( -0.913 0.000 0.000) 0.913 17.439 ( 2.549 0.000 0.000) 2.549 17.667 ( -3.455 0.000 0.000) 3.455 21.884 ( 0.820 0.000 0.000) 0.820 21.927 ( -0.302 0.000 0.000) 0.302 22.083 ( 0.940 0.000 0.000) 0.940 22.140 ( -0.463 0.000 0.000) 0.463 27.931 ( -0.257 0.000 0.000) 0.257 27.947 ( 0.303 0.000 0.000) 0.303 28.027 ( 3.727 0.000 0.000) 3.727 28.385 ( -5.276 0.000 0.000) 5.276 35.342 ( 1.475 0.000 0.000) 1.475 35.458 ( -1.717 0.000 0.000) 1.717 35.478 ( 0.589 0.000 0.000) 0.589 35.515 ( -0.340 0.000 0.000) 0.340 35.527 ( 1.890 0.000 0.000) 1.890 35.613 ( -0.616 0.000 0.000) 0.616 37.151 ( 18.208 0.000 0.000) 18.208 38.792 ( -26.458 0.000 0.000) 26.458 ======================= Grid point 3 (4/60) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 19.921 0.000 0.000) 19.921 1.145 ( 22.831 0.000 0.000) 22.831 1.379 ( -23.836 0.000 0.000) 23.836 1.642 ( -24.307 0.000 0.000) 24.307 1.687 ( 10.141 0.000 0.000) 10.141 1.840 ( -3.463 0.000 0.000) 3.463 2.340 ( 3.639 0.000 0.000) 3.639 2.378 ( -0.280 0.000 0.000) 0.280 3.079 ( -1.046 0.000 0.000) 1.046 3.103 ( -3.041 0.000 0.000) 3.041 3.487 ( 17.256 0.000 0.000) 17.256 3.522 ( 14.954 0.000 0.000) 14.954 3.931 ( 4.324 0.000 0.000) 4.324 3.959 ( 2.941 0.000 0.000) 2.941 4.216 ( 6.807 0.000 0.000) 6.807 4.352 ( -5.981 0.000 0.000) 5.981 4.702 ( 6.537 0.000 0.000) 6.537 4.784 ( -0.926 0.000 0.000) 0.926 4.790 ( 2.398 0.000 0.000) 2.398 4.824 ( 1.734 0.000 0.000) 1.734 5.093 ( -2.794 0.000 0.000) 2.794 5.132 ( -5.498 0.000 0.000) 5.498 5.330 ( 2.904 0.000 0.000) 2.904 5.387 ( -2.578 0.000 0.000) 2.578 5.525 ( -9.617 0.000 0.000) 9.617 5.566 ( -12.808 0.000 0.000) 12.808 5.602 ( 1.788 0.000 0.000) 1.788 5.653 ( -3.201 0.000 0.000) 3.201 5.690 ( 3.872 0.000 0.000) 3.872 5.777 ( -4.378 0.000 0.000) 4.378 6.035 ( 5.651 0.000 0.000) 5.651 6.134 ( 5.474 0.000 0.000) 5.474 6.163 ( -6.544 0.000 0.000) 6.544 6.255 ( -6.046 0.000 0.000) 6.046 7.185 ( 0.201 0.000 0.000) 0.201 7.190 ( 0.149 0.000 0.000) 0.149 7.234 ( 10.089 0.000 0.000) 10.089 7.403 ( 5.506 0.000 0.000) 5.506 7.454 ( -10.321 0.000 0.000) 10.321 7.532 ( -6.190 0.000 0.000) 6.190 7.776 ( 1.895 0.000 0.000) 1.895 7.807 ( -1.097 0.000 0.000) 1.097 7.998 ( 0.575 0.000 0.000) 0.575 8.004 ( -0.086 0.000 0.000) 0.086 8.627 ( 2.147 0.000 0.000) 2.147 8.638 ( 1.050 0.000 0.000) 1.050 10.530 ( 8.662 0.000 0.000) 8.662 10.711 ( -8.209 0.000 0.000) 8.209 17.078 ( 0.517 0.000 0.000) 0.517 17.091 ( -0.738 0.000 0.000) 0.738 17.098 ( 3.034 0.000 0.000) 3.034 17.163 ( -3.088 0.000 0.000) 3.088 17.176 ( 1.547 0.000 0.000) 1.547 17.206 ( -1.319 0.000 0.000) 1.319 17.504 ( 3.625 0.000 0.000) 3.625 17.587 ( -4.063 0.000 0.000) 4.063 21.902 ( 0.841 0.000 0.000) 0.841 21.918 ( -0.627 0.000 0.000) 0.627 22.105 ( 1.093 0.000 0.000) 1.093 22.126 ( -0.869 0.000 0.000) 0.869 27.931 ( 0.272 0.000 0.000) 0.272 27.940 ( -0.558 0.000 0.000) 0.558 28.133 ( 5.891 0.000 0.000) 5.891 28.262 ( -6.253 0.000 0.000) 6.253 35.378 ( 1.888 0.000 0.000) 1.888 35.419 ( -1.974 0.000 0.000) 1.974 35.491 ( 0.674 0.000 0.000) 0.674 35.505 ( -0.585 0.000 0.000) 0.585 35.566 ( 1.677 0.000 0.000) 1.677 35.595 ( -1.125 0.000 0.000) 1.125 37.614 ( 25.576 0.000 0.000) 25.576 38.196 ( -29.192 0.000 0.000) 29.192 ======================= Grid point 7 (5/60) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( 0.000 21.036 0.000) 21.036 0.902 ( 0.000 41.258 0.000) 41.258 1.136 ( 0.000 3.938 0.000) 3.938 1.618 ( 0.000 64.499 0.000) 64.499 1.938 ( 0.000 -5.004 0.000) 5.004 2.182 ( 0.000 -6.704 0.000) 6.704 2.272 ( 0.000 -1.004 0.000) 1.004 2.313 ( 0.000 6.732 0.000) 6.732 2.719 ( 0.000 -7.089 0.000) 7.089 3.100 ( 0.000 12.717 0.000) 12.717 3.187 ( 0.000 6.712 0.000) 6.712 3.291 ( 0.000 2.137 0.000) 2.137 3.341 ( 0.000 1.630 0.000) 1.630 3.684 ( 0.000 -15.597 0.000) 15.597 3.823 ( 0.000 -2.345 0.000) 2.345 3.974 ( 0.000 -16.203 0.000) 16.203 4.213 ( 0.000 -20.221 0.000) 20.221 4.720 ( 0.000 11.447 0.000) 11.447 4.868 ( 0.000 17.819 0.000) 17.819 4.910 ( 0.000 8.274 0.000) 8.274 5.182 ( 0.000 2.378 0.000) 2.378 5.327 ( 0.000 -3.948 0.000) 3.948 5.368 ( 0.000 -8.550 0.000) 8.550 5.485 ( 0.000 -4.900 0.000) 4.900 5.494 ( 0.000 -3.070 0.000) 3.070 5.606 ( 0.000 -1.837 0.000) 1.837 5.629 ( 0.000 -2.349 0.000) 2.349 5.711 ( 0.000 -1.844 0.000) 1.844 5.764 ( 0.000 -0.282 0.000) 0.282 5.846 ( 0.000 -5.674 0.000) 5.674 6.090 ( 0.000 7.413 0.000) 7.413 6.105 ( 0.000 4.524 0.000) 4.524 6.513 ( 0.000 4.301 0.000) 4.301 6.536 ( 0.000 -13.063 0.000) 13.063 6.828 ( 0.000 -11.606 0.000) 11.606 6.844 ( 0.000 17.384 0.000) 17.384 7.203 ( 0.000 -7.614 0.000) 7.614 7.346 ( 0.000 2.927 0.000) 2.927 7.526 ( 0.000 10.940 0.000) 10.940 7.616 ( 0.000 -2.963 0.000) 2.963 7.825 ( 0.000 2.588 0.000) 2.588 7.828 ( 0.000 1.817 0.000) 1.817 7.937 ( 0.000 -3.297 0.000) 3.297 8.153 ( 0.000 -10.712 0.000) 10.712 8.433 ( 0.000 0.049 0.000) 0.049 8.702 ( 0.000 -7.834 0.000) 7.834 10.394 ( 0.000 13.274 0.000) 13.274 11.315 ( 0.000 -8.314 0.000) 8.314 17.047 ( 0.000 5.936 0.000) 5.936 17.070 ( 0.000 -0.319 0.000) 0.319 17.094 ( 0.000 -0.496 0.000) 0.496 17.148 ( 0.000 1.752 0.000) 1.752 17.242 ( 0.000 -0.591 0.000) 0.591 17.310 ( 0.000 0.842 0.000) 0.842 17.351 ( 0.000 -0.441 0.000) 0.441 17.668 ( 0.000 -6.967 0.000) 6.967 21.816 ( 0.000 0.381 0.000) 0.381 21.857 ( 0.000 -0.571 0.000) 0.571 21.957 ( 0.000 1.051 0.000) 1.051 22.051 ( 0.000 -1.055 0.000) 1.055 27.899 ( 0.000 0.662 0.000) 0.662 27.971 ( 0.000 -0.186 0.000) 0.186 28.019 ( 0.000 5.073 0.000) 5.073 28.466 ( 0.000 -3.837 0.000) 3.837 35.323 ( 0.000 1.229 0.000) 1.229 35.446 ( 0.000 -1.531 0.000) 1.531 35.505 ( 0.000 0.163 0.000) 0.163 35.517 ( 0.000 0.026 0.000) 0.026 35.519 ( 0.000 3.629 0.000) 3.629 35.787 ( 0.000 -2.116 0.000) 2.116 39.280 ( 0.000 0.892 0.000) 0.892 39.404 ( 0.000 -1.753 0.000) 1.753 ======================= Grid point 8 (6/60) ======================= q-point: ( 0.14 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( 20.075 15.896 0.000) 25.606 0.945 ( 4.354 38.174 0.000) 38.421 1.223 ( 6.934 4.106 0.000) 8.059 1.671 ( 6.036 43.348 0.000) 43.766 1.996 ( 2.502 -6.823 0.000) 7.268 2.208 ( 1.561 -1.910 0.000) 2.466 2.447 ( 14.087 2.226 0.000) 14.261 2.549 ( 15.841 -7.177 0.000) 17.391 2.582 ( -12.847 -1.230 0.000) 12.905 2.770 ( -12.252 14.923 0.000) 19.308 3.140 ( -9.398 -7.998 0.000) 12.341 3.253 ( -6.958 -3.395 0.000) 7.742 3.544 ( 16.770 4.896 0.000) 17.470 3.821 ( 1.008 -0.666 0.000) 1.208 3.848 ( 10.738 -6.712 0.000) 12.664 4.084 ( 9.089 -13.234 0.000) 16.055 4.301 ( 6.742 -18.478 0.000) 19.669 4.717 ( -0.163 10.559 0.000) 10.561 4.873 ( 0.430 16.157 0.000) 16.163 4.911 ( -0.121 7.491 0.000) 7.492 5.211 ( -8.668 -12.768 0.000) 15.433 5.219 ( 3.121 2.309 0.000) 3.882 5.349 ( -1.570 -2.828 0.000) 3.235 5.483 ( -0.975 -2.467 0.000) 2.653 5.518 ( 2.398 -1.340 0.000) 2.747 5.579 ( -1.226 -1.146 0.000) 1.678 5.662 ( 0.237 -2.005 0.000) 2.020 5.762 ( 3.328 -2.697 0.000) 4.283 5.859 ( 6.668 -3.080 0.000) 7.345 5.969 ( 3.642 -6.741 0.000) 7.662 6.071 ( -1.507 7.818 0.000) 7.962 6.110 ( -0.440 -0.315 0.000) 0.541 6.442 ( -5.777 2.156 0.000) 6.166 6.535 ( -10.613 -2.716 0.000) 10.955 6.879 ( 3.908 -10.381 0.000) 11.092 6.935 ( 14.005 -11.221 0.000) 17.946 7.186 ( -1.647 -8.268 0.000) 8.430 7.311 ( -14.073 2.005 0.000) 14.215 7.358 ( 1.314 4.388 0.000) 4.581 7.640 ( 2.133 -2.987 0.000) 3.670 7.784 ( -2.754 3.054 0.000) 4.112 7.841 ( 0.062 1.375 0.000) 1.377 7.991 ( 3.347 1.267 0.000) 3.579 8.198 ( 1.673 -3.158 0.000) 3.573 8.487 ( 5.479 2.779 0.000) 6.143 8.755 ( 5.131 5.748 0.000) 7.705 10.352 ( -3.356 8.126 0.000) 8.792 11.028 ( -17.417 -1.480 0.000) 17.480 17.058 ( 1.111 5.734 0.000) 5.841 17.069 ( -0.006 -0.084 0.000) 0.084 17.102 ( 0.621 -0.665 0.000) 0.910 17.146 ( -0.152 1.686 0.000) 1.693 17.238 ( -0.459 -0.600 0.000) 0.756 17.273 ( -2.249 0.523 0.000) 2.309 17.383 ( 1.855 -0.886 0.000) 2.056 17.668 ( -0.682 -6.048 0.000) 6.086 21.864 ( 0.706 -0.428 0.000) 0.825 21.909 ( 2.721 -2.902 0.000) 3.978 21.994 ( 4.334 -3.017 0.000) 5.281 22.055 ( 0.457 -1.092 0.000) 1.184 27.919 ( 1.645 0.594 0.000) 1.749 27.981 ( 0.236 1.126 0.000) 1.150 28.021 ( 0.353 3.958 0.000) 3.974 28.425 ( -3.193 -3.823 0.000) 4.981 35.331 ( 0.757 1.181 0.000) 1.403 35.449 ( 0.277 -1.499 0.000) 1.524 35.494 ( -0.903 0.352 0.000) 0.969 35.517 ( -0.122 -0.144 0.000) 0.189 35.535 ( 1.992 5.060 0.000) 5.438 35.874 ( 6.171 1.815 0.000) 6.432 38.077 ( -60.757 58.191 0.000) 84.128 39.212 ( -17.771 -3.635 0.000) 18.139 ======================= Grid point 9 (7/60) ======================= q-point: ( 0.29 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 3.234 26.495 0.000) 26.691 1.099 ( 10.653 29.945 0.000) 31.784 1.386 ( 7.014 -1.902 0.000) 7.268 1.769 ( -1.861 1.687 0.000) 2.512 1.948 ( -4.501 -1.533 0.000) 4.755 2.223 ( -20.047 6.551 0.000) 21.090 2.316 ( 7.240 12.729 0.000) 14.644 2.490 ( -3.579 12.019 0.000) 12.541 2.932 ( 22.524 -5.671 0.000) 23.226 2.982 ( -5.416 -13.976 0.000) 14.988 3.009 ( 25.475 0.013 0.000) 25.475 3.095 ( -7.404 -8.526 0.000) 11.292 3.808 ( 8.379 0.574 0.000) 8.399 3.914 ( 7.793 4.506 0.000) 9.002 4.059 ( 9.244 -0.954 0.000) 9.293 4.275 ( 7.192 -8.397 0.000) 11.056 4.445 ( 6.500 -15.395 0.000) 16.711 4.723 ( 1.170 9.415 0.000) 9.487 4.880 ( -0.103 11.290 0.000) 11.290 4.885 ( -3.333 -1.025 0.000) 3.487 5.074 ( -2.638 -6.120 0.000) 6.664 5.288 ( 3.038 0.974 0.000) 3.191 5.296 ( -3.698 1.761 0.000) 4.096 5.453 ( -1.956 -0.464 0.000) 2.010 5.552 ( 0.895 -2.399 0.000) 2.561 5.589 ( 2.534 -0.886 0.000) 2.685 5.661 ( -0.320 -0.571 0.000) 0.655 5.806 ( 0.174 -2.303 0.000) 2.309 5.846 ( -11.750 -1.042 0.000) 11.796 5.987 ( -9.216 5.213 0.000) 10.588 6.008 ( -1.171 -5.479 0.000) 5.603 6.050 ( 0.145 7.360 0.000) 7.362 6.255 ( -9.542 -5.450 0.000) 10.989 6.306 ( -6.678 0.471 0.000) 6.694 6.960 ( 3.498 -10.028 0.000) 10.620 7.060 ( -0.030 -3.276 0.000) 3.276 7.139 ( -2.603 -8.945 0.000) 9.316 7.240 ( 4.847 -19.396 0.000) 19.993 7.407 ( 3.488 6.097 0.000) 7.024 7.686 ( 0.293 -0.945 0.000) 0.989 7.720 ( -1.652 2.323 0.000) 2.850 7.831 ( -0.939 0.455 0.000) 1.043 8.054 ( 2.669 5.731 0.000) 6.322 8.201 ( -0.974 8.591 0.000) 8.646 8.627 ( 7.341 7.318 0.000) 10.366 8.877 ( 4.642 16.599 0.000) 17.236 10.300 ( -0.466 -4.721 0.000) 4.744 10.737 ( -11.125 -10.346 0.000) 15.192 17.073 ( 0.341 0.245 0.000) 0.420 17.089 ( 1.745 4.572 0.000) 4.894 17.109 ( -0.161 -0.102 0.000) 0.191 17.150 ( 0.730 0.772 0.000) 1.063 17.223 ( -0.905 -0.599 0.000) 1.085 17.224 ( -2.425 0.444 0.000) 2.465 17.428 ( 2.615 -0.924 0.000) 2.774 17.633 ( -2.509 -3.771 0.000) 4.529 21.882 ( 0.957 -0.089 0.000) 0.961 21.925 ( -0.092 -0.445 0.000) 0.455 22.067 ( 1.304 -2.363 0.000) 2.699 22.071 ( 1.630 -3.149 0.000) 3.546 27.943 ( 0.315 1.109 0.000) 1.153 27.976 ( -0.623 1.612 0.000) 1.728 28.054 ( 3.226 2.778 0.000) 4.257 28.347 ( -4.250 -3.228 0.000) 5.337 35.353 ( 1.376 1.039 0.000) 1.724 35.451 ( -0.543 -0.863 0.000) 1.019 35.476 ( -0.347 0.104 0.000) 0.362 35.511 ( -0.473 -0.379 0.000) 0.606 35.607 ( 4.735 8.651 0.000) 9.862 35.947 ( -0.648 15.602 0.000) 15.615 37.417 ( -6.459 24.888 0.000) 25.713 38.717 ( -27.879 -7.141 0.000) 28.779 ======================= Grid point 10 (8/60) ======================= q-point: ( 0.43 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 7.338 16.668 0.000) 18.212 1.359 ( -10.170 0.925 0.000) 10.212 1.391 ( 16.929 20.417 0.000) 26.523 1.744 ( 4.501 0.820 0.000) 4.575 1.789 ( -20.539 12.744 0.000) 24.172 1.862 ( -5.047 -0.909 0.000) 5.128 2.426 ( 2.986 9.929 0.000) 10.368 2.458 ( -0.665 9.760 0.000) 9.783 2.920 ( -0.384 -13.944 0.000) 13.949 2.966 ( -4.543 -12.021 0.000) 12.851 3.386 ( 15.775 -8.097 0.000) 17.731 3.445 ( 11.192 -6.623 0.000) 13.005 3.976 ( 7.943 3.838 0.000) 8.821 4.047 ( 2.822 6.537 0.000) 7.120 4.232 ( 7.059 1.078 0.000) 7.140 4.333 ( -1.730 -1.791 0.000) 2.490 4.583 ( 7.711 -13.106 0.000) 15.206 4.766 ( -7.791 -10.325 0.000) 12.935 4.781 ( 3.951 6.540 0.000) 7.641 4.855 ( -2.514 6.690 0.000) 7.147 5.103 ( 3.877 3.871 0.000) 5.479 5.198 ( -5.121 4.593 0.000) 6.880 5.346 ( 2.700 -0.130 0.000) 2.703 5.403 ( -2.669 -0.019 0.000) 2.669 5.508 ( -6.771 -1.352 0.000) 6.905 5.528 ( -11.330 -1.382 0.000) 11.414 5.660 ( -0.067 1.501 0.000) 1.502 5.672 ( 4.740 0.126 0.000) 4.742 5.707 ( -6.563 1.848 0.000) 6.818 5.765 ( -3.682 -0.034 0.000) 3.682 6.073 ( 3.331 -4.150 0.000) 5.321 6.087 ( 3.190 3.933 0.000) 5.064 6.144 ( -3.547 -6.570 0.000) 7.466 6.177 ( -5.344 1.113 0.000) 5.459 7.025 ( 2.798 -9.808 0.000) 10.199 7.082 ( -2.760 -9.366 0.000) 9.765 7.148 ( 6.510 -6.443 0.000) 9.160 7.259 ( -2.947 -12.781 0.000) 13.116 7.499 ( 4.991 6.060 0.000) 7.851 7.606 ( -5.043 4.876 0.000) 7.015 7.758 ( 2.438 -1.510 0.000) 2.868 7.802 ( -1.781 -0.589 0.000) 1.876 8.109 ( 2.675 9.410 0.000) 9.783 8.164 ( -2.406 11.640 0.000) 11.886 8.783 ( 7.148 13.321 0.000) 15.118 8.897 ( -2.863 18.628 0.000) 18.847 10.360 ( 6.076 -14.605 0.000) 15.818 10.527 ( -9.228 -15.721 0.000) 18.229 17.083 ( 0.647 0.488 0.000) 0.811 17.098 ( -0.718 0.512 0.000) 0.882 17.129 ( 1.994 2.762 0.000) 3.406 17.173 ( 1.320 -0.191 0.000) 1.333 17.174 ( -2.304 1.216 0.000) 2.606 17.200 ( -1.247 -0.510 0.000) 1.347 17.493 ( 3.515 -1.042 0.000) 3.666 17.569 ( -3.501 -1.950 0.000) 4.007 21.902 ( 0.856 0.026 0.000) 0.857 21.917 ( -0.570 -0.080 0.000) 0.575 22.085 ( 0.679 -1.661 0.000) 1.795 22.092 ( 0.157 -2.568 0.000) 2.573 27.946 ( 0.269 1.267 0.000) 1.295 27.959 ( -0.876 1.304 0.000) 1.571 28.144 ( 4.961 1.066 0.000) 5.075 28.250 ( -4.947 -1.128 0.000) 5.074 35.387 ( 1.737 0.796 0.000) 1.910 35.424 ( -1.716 0.388 0.000) 1.759 35.483 ( 0.681 -0.680 0.000) 0.963 35.498 ( -0.696 -0.595 0.000) 0.916 35.726 ( 6.357 14.201 0.000) 15.559 35.862 ( -6.202 19.663 0.000) 20.618 37.595 ( 19.338 -0.943 0.000) 19.361 38.113 ( -28.345 -7.721 0.000) 29.378 ======================= Grid point 14 (9/60) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 0.000 16.789 0.000) 16.789 1.148 ( 0.000 -5.923 0.000) 5.923 1.739 ( 0.000 36.250 0.000) 36.250 1.755 ( 0.000 1.500 0.000) 1.500 1.937 ( 0.000 -12.470 0.000) 12.470 2.323 ( 0.000 2.721 0.000) 2.721 2.338 ( 0.000 2.232 0.000) 2.232 2.400 ( 0.000 -23.908 0.000) 23.908 3.006 ( 0.000 38.087 0.000) 38.087 3.308 ( 0.000 1.906 0.000) 1.906 3.313 ( 0.000 1.164 0.000) 1.164 3.399 ( 0.000 -8.408 0.000) 8.408 3.455 ( 0.000 8.244 0.000) 8.244 3.481 ( 0.000 20.606 0.000) 20.606 3.674 ( 0.000 -12.101 0.000) 12.101 3.789 ( 0.000 -17.365 0.000) 17.365 3.861 ( 0.000 16.700 0.000) 16.700 4.726 ( 0.000 -44.084 0.000) 44.084 4.983 ( 0.000 12.167 0.000) 12.167 5.085 ( 0.000 6.451 0.000) 6.451 5.185 ( 0.000 11.048 0.000) 11.048 5.186 ( 0.000 -4.570 0.000) 4.570 5.221 ( 0.000 -5.803 0.000) 5.803 5.351 ( 0.000 -6.759 0.000) 6.759 5.489 ( 0.000 2.116 0.000) 2.116 5.556 ( 0.000 -3.869 0.000) 3.869 5.629 ( 0.000 1.396 0.000) 1.396 5.664 ( 0.000 -2.209 0.000) 2.209 5.763 ( 0.000 -0.026 0.000) 0.026 5.767 ( 0.000 -1.037 0.000) 1.037 6.222 ( 0.000 5.903 0.000) 5.903 6.284 ( 0.000 10.959 0.000) 10.959 6.346 ( 0.000 -6.012 0.000) 6.012 6.552 ( 0.000 -13.465 0.000) 13.465 6.676 ( 0.000 10.908 0.000) 10.908 6.949 ( 0.000 -13.618 0.000) 13.618 7.300 ( 0.000 23.138 0.000) 23.138 7.446 ( 0.000 4.822 0.000) 4.822 7.540 ( 0.000 -4.008 0.000) 4.008 7.735 ( 0.000 8.526 0.000) 8.526 7.753 ( 0.000 -16.896 0.000) 16.896 7.861 ( 0.000 1.031 0.000) 1.031 7.864 ( 0.000 0.870 0.000) 0.870 7.906 ( 0.000 -8.767 0.000) 8.767 8.453 ( 0.000 2.239 0.000) 2.239 8.541 ( 0.000 -6.160 0.000) 6.160 10.729 ( 0.000 16.694 0.000) 16.694 11.068 ( 0.000 -14.329 0.000) 14.329 17.070 ( 0.000 0.290 0.000) 0.290 17.081 ( 0.000 -0.633 0.000) 0.633 17.188 ( 0.000 1.848 0.000) 1.848 17.218 ( 0.000 9.231 0.000) 9.231 17.222 ( 0.000 -1.292 0.000) 1.292 17.333 ( 0.000 -1.496 0.000) 1.496 17.337 ( 0.000 2.000 0.000) 2.000 17.475 ( 0.000 -10.122 0.000) 10.122 21.827 ( 0.000 0.651 0.000) 0.651 21.843 ( 0.000 -0.739 0.000) 0.739 21.986 ( 0.000 1.585 0.000) 1.585 22.021 ( 0.000 -1.615 0.000) 1.615 27.920 ( 0.000 1.240 0.000) 1.240 27.949 ( 0.000 -1.380 0.000) 1.380 28.175 ( 0.000 8.352 0.000) 8.352 28.346 ( 0.000 -7.162 0.000) 7.162 35.359 ( 0.000 2.042 0.000) 2.042 35.405 ( 0.000 -2.173 0.000) 2.173 35.510 ( 0.000 0.267 0.000) 0.267 35.515 ( 0.000 -0.206 0.000) 0.206 35.617 ( 0.000 5.099 0.000) 5.099 35.719 ( 0.000 -4.162 0.000) 4.162 39.310 ( 0.000 1.860 0.000) 1.860 39.357 ( 0.000 -2.394 0.000) 2.394 ======================= Grid point 15 (10/60) ======================= q-point: ( 0.14 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 17.797 11.775 0.000) 21.340 1.287 ( 9.838 -0.757 0.000) 9.867 1.740 ( 0.415 34.925 0.000) 34.928 1.772 ( 1.155 -2.405 0.000) 2.668 1.881 ( -5.230 -9.547 0.000) 10.886 2.370 ( -2.736 -21.475 0.000) 21.649 2.408 ( 9.289 4.228 0.000) 10.206 2.479 ( 11.663 -2.218 0.000) 11.872 2.963 ( -1.672 26.832 0.000) 26.884 3.032 ( -17.820 1.021 0.000) 17.849 3.107 ( -11.029 13.521 0.000) 17.449 3.136 ( -13.285 -6.578 0.000) 14.825 3.702 ( 11.514 11.634 0.000) 16.368 3.779 ( 15.353 0.749 0.000) 15.371 3.815 ( 4.690 3.078 0.000) 5.610 3.867 ( 13.241 -7.182 0.000) 15.063 3.993 ( 9.690 -2.737 0.000) 10.069 4.629 ( -7.266 -37.995 0.000) 38.683 4.959 ( -1.700 11.334 0.000) 11.461 5.105 ( 1.892 7.258 0.000) 7.500 5.132 ( -2.528 1.382 0.000) 2.881 5.239 ( 2.087 3.394 0.000) 3.984 5.258 ( 2.629 -6.234 0.000) 6.766 5.371 ( 1.497 -5.384 0.000) 5.588 5.493 ( -0.076 0.892 0.000) 0.896 5.564 ( 0.555 -5.220 0.000) 5.250 5.621 ( 0.211 3.411 0.000) 3.417 5.702 ( 2.797 -3.422 0.000) 4.420 5.823 ( 4.664 0.248 0.000) 4.671 5.851 ( 5.210 -2.470 0.000) 5.766 6.219 ( -1.220 6.753 0.000) 6.862 6.258 ( -2.268 9.718 0.000) 9.979 6.372 ( -0.317 -7.943 0.000) 7.949 6.451 ( -6.945 -5.315 0.000) 8.745 6.744 ( 3.919 2.483 0.000) 4.639 6.941 ( -0.750 -12.401 0.000) 12.424 7.072 ( -13.382 12.450 0.000) 18.278 7.277 ( -20.786 -5.737 0.000) 21.563 7.468 ( 2.097 4.981 0.000) 5.405 7.564 ( 2.189 -4.045 0.000) 4.599 7.839 ( -1.817 1.847 0.000) 2.591 7.858 ( -0.883 0.047 0.000) 0.884 8.034 ( 9.638 2.855 0.000) 10.052 8.112 ( 11.083 -4.198 0.000) 11.852 8.571 ( 10.838 5.389 0.000) 12.104 8.709 ( 14.271 -6.484 0.000) 15.675 10.592 ( -12.241 13.272 0.000) 18.055 10.870 ( -16.666 -11.575 0.000) 20.291 17.073 ( 0.303 0.445 0.000) 0.538 17.086 ( 0.505 -0.743 0.000) 0.898 17.184 ( -0.365 1.786 0.000) 1.823 17.218 ( -0.455 -1.280 0.000) 1.359 17.218 ( -0.179 8.060 0.000) 8.062 17.293 ( -2.263 0.638 0.000) 2.351 17.369 ( 1.812 0.403 0.000) 1.856 17.490 ( 1.157 -9.415 0.000) 9.486 21.856 ( 1.384 -0.167 0.000) 1.394 21.863 ( 2.400 -0.968 0.000) 2.587 21.994 ( 0.877 1.225 0.000) 1.506 22.026 ( 0.450 -1.560 0.000) 1.624 27.940 ( 1.620 1.263 0.000) 2.054 27.968 ( 1.411 -1.290 0.000) 1.912 28.159 ( -1.169 7.597 0.000) 7.686 28.315 ( -2.593 -6.491 0.000) 6.990 35.365 ( 0.622 1.961 0.000) 2.057 35.410 ( 0.438 -2.083 0.000) 2.129 35.502 ( -0.656 0.431 0.000) 0.785 35.511 ( -0.387 -0.376 0.000) 0.539 35.674 ( 5.494 7.246 0.000) 9.094 35.817 ( 8.619 -5.478 0.000) 10.212 38.816 ( -38.958 18.936 0.000) 43.316 39.087 ( -23.997 -8.390 0.000) 25.421 ======================= Grid point 16 (11/60) ======================= q-point: ( 0.29 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 7.235 6.699 0.000) 9.859 1.441 ( 4.710 7.275 0.000) 8.666 1.714 ( -6.779 -3.544 0.000) 7.650 1.774 ( 3.251 30.786 0.000) 30.957 1.799 ( -1.815 -8.880 0.000) 9.064 2.284 ( -5.983 -9.983 0.000) 11.639 2.622 ( 7.808 11.537 0.000) 13.931 2.697 ( -12.745 -3.492 0.000) 13.215 2.815 ( 18.764 -6.563 0.000) 19.879 2.861 ( -12.266 -12.053 0.000) 17.197 2.919 ( -6.387 18.109 0.000) 19.202 3.047 ( 10.584 2.711 0.000) 10.925 3.875 ( 8.590 9.817 0.000) 13.044 4.009 ( 10.500 3.309 0.000) 11.009 4.063 ( 11.693 1.632 0.000) 11.806 4.133 ( 11.002 -4.903 0.000) 12.045 4.189 ( 7.867 -5.395 0.000) 9.539 4.502 ( -3.747 -27.109 0.000) 27.367 4.933 ( -0.445 10.035 0.000) 10.044 5.077 ( -2.796 1.622 0.000) 3.232 5.161 ( 3.337 8.253 0.000) 8.902 5.266 ( 0.749 1.217 0.000) 1.429 5.309 ( 1.804 -3.009 0.000) 3.508 5.383 ( -0.900 -5.443 0.000) 5.517 5.478 ( -1.180 -0.733 0.000) 1.389 5.569 ( -0.261 -6.777 0.000) 6.782 5.657 ( 3.231 5.645 0.000) 6.505 5.761 ( 2.400 -3.118 0.000) 3.935 5.846 ( -7.362 1.034 0.000) 7.434 5.888 ( -3.145 -3.129 0.000) 4.436 6.113 ( -7.767 5.554 0.000) 9.549 6.202 ( -11.864 -2.634 0.000) 12.153 6.204 ( -2.537 6.699 0.000) 7.163 6.305 ( -6.499 -1.814 0.000) 6.747 6.811 ( 2.474 -1.602 0.000) 2.948 6.919 ( -1.369 -9.799 0.000) 9.894 6.975 ( 2.433 -1.902 0.000) 3.088 7.012 ( -2.718 -4.638 0.000) 5.376 7.530 ( 3.659 5.063 0.000) 6.247 7.624 ( 3.237 -3.762 0.000) 4.963 7.788 ( -2.946 2.745 0.000) 4.027 7.828 ( -2.010 -0.937 0.000) 2.218 8.200 ( 6.666 6.711 0.000) 9.459 8.289 ( 6.240 -0.579 0.000) 6.267 8.843 ( 13.661 11.872 0.000) 18.099 9.036 ( 14.845 -2.882 0.000) 15.122 10.277 ( -15.884 4.707 0.000) 16.566 10.480 ( -18.548 -12.363 0.000) 22.291 17.083 ( 0.605 0.680 0.000) 0.910 17.099 ( 0.579 -0.734 0.000) 0.935 17.175 ( -0.395 1.428 0.000) 1.482 17.204 ( -0.804 -1.178 0.000) 1.426 17.207 ( -0.727 5.094 0.000) 5.146 17.245 ( -2.144 0.911 0.000) 2.330 17.417 ( 2.655 0.889 0.000) 2.800 17.510 ( 0.510 -6.760 0.000) 6.779 21.885 ( 1.246 0.425 0.000) 1.316 21.903 ( 1.096 -1.253 0.000) 1.665 22.022 ( 1.539 -0.210 0.000) 1.554 22.039 ( 0.707 -1.370 0.000) 1.542 27.969 ( 0.754 1.157 0.000) 1.381 27.988 ( 0.151 -0.414 0.000) 0.441 28.147 ( 0.445 5.342 0.000) 5.360 28.259 ( -2.352 -4.850 0.000) 5.390 35.384 ( 1.094 1.704 0.000) 2.025 35.422 ( 0.612 -1.724 0.000) 1.830 35.485 ( -0.935 0.621 0.000) 1.122 35.499 ( -0.749 -0.663 0.000) 1.000 35.840 ( 9.880 11.594 0.000) 15.233 36.036 ( 10.828 -4.995 0.000) 11.924 38.023 ( -31.307 26.634 0.000) 41.104 38.476 ( -31.355 -15.825 0.000) 35.122 ======================= Grid point 17 (12/60) ======================= q-point: ( 0.43 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 0.049 8.705 0.000) 8.705 1.480 ( -1.777 12.678 0.000) 12.802 1.655 ( 2.252 -8.080 0.000) 8.388 1.734 ( -4.107 -9.850 0.000) 10.672 1.892 ( 8.171 23.669 0.000) 25.040 2.101 ( -10.767 11.765 0.000) 15.948 2.558 ( -0.364 -15.601 0.000) 15.605 2.645 ( -7.846 -16.156 0.000) 17.961 2.729 ( 3.748 16.542 0.000) 16.961 2.807 ( -4.009 16.720 0.000) 17.194 3.167 ( 11.548 -10.849 0.000) 15.844 3.250 ( 4.186 -11.686 0.000) 12.413 4.099 ( 10.820 8.278 0.000) 13.623 4.199 ( 4.268 7.479 0.000) 8.611 4.254 ( 5.970 1.135 0.000) 6.077 4.288 ( 3.115 -2.034 0.000) 3.720 4.320 ( 7.216 -10.294 0.000) 12.572 4.458 ( -2.731 -15.528 0.000) 15.766 4.949 ( 2.027 8.065 0.000) 8.316 5.011 ( -3.435 4.840 0.000) 5.935 5.239 ( 3.803 7.474 0.000) 8.386 5.289 ( 1.759 -2.916 0.000) 3.406 5.307 ( -2.311 4.038 0.000) 4.653 5.339 ( -2.744 -5.244 0.000) 5.919 5.455 ( -1.061 -1.771 0.000) 2.065 5.528 ( -7.504 -2.158 0.000) 7.808 5.588 ( -5.754 -3.578 0.000) 6.776 5.651 ( -11.098 -5.515 0.000) 12.393 5.736 ( 3.607 4.348 0.000) 5.649 5.784 ( -0.569 0.390 0.000) 0.690 6.055 ( 0.681 1.978 0.000) 2.092 6.083 ( -2.050 -0.534 0.000) 2.119 6.168 ( -0.449 3.060 0.000) 3.092 6.198 ( -3.387 0.316 0.000) 3.402 6.853 ( 1.697 -4.406 0.000) 4.721 6.887 ( -1.592 -7.049 0.000) 7.227 7.031 ( 2.903 -3.160 0.000) 4.291 7.052 ( 1.488 -5.497 0.000) 5.695 7.614 ( 4.122 4.482 0.000) 6.089 7.678 ( 0.069 -0.175 0.000) 0.188 7.733 ( -0.577 0.887 0.000) 1.058 7.777 ( -2.766 -1.870 0.000) 3.339 8.319 ( 4.446 7.900 0.000) 9.065 8.364 ( 0.622 4.554 0.000) 4.596 9.113 ( 11.447 15.524 0.000) 19.288 9.240 ( 2.061 8.522 0.000) 8.767 10.035 ( -4.066 -10.079 0.000) 10.868 10.145 ( -12.446 -16.706 0.000) 20.832 17.097 ( 0.643 0.659 0.000) 0.920 17.105 ( -0.074 -0.021 0.000) 0.077 17.173 ( 0.278 0.317 0.000) 0.422 17.186 ( -0.854 -0.770 0.000) 1.150 17.197 ( -0.056 2.746 0.000) 2.746 17.209 ( -1.209 1.443 0.000) 1.883 17.471 ( 2.283 -0.363 0.000) 2.311 17.506 ( -0.961 -3.271 0.000) 3.409 21.905 ( 0.672 0.297 0.000) 0.735 21.913 ( -0.046 -0.334 0.000) 0.337 22.047 ( 0.710 -1.052 0.000) 1.269 22.051 ( 0.313 -1.197 0.000) 1.238 27.973 ( -0.004 0.950 0.000) 0.950 27.979 ( -0.611 0.392 0.000) 0.726 28.177 ( 1.989 1.858 0.000) 2.722 28.217 ( -1.838 -1.814 0.000) 2.583 35.409 ( 1.217 1.168 0.000) 1.687 35.428 ( -0.322 -0.315 0.000) 0.450 35.471 ( -0.062 -0.089 0.000) 0.109 35.482 ( -0.823 -0.822 0.000) 1.163 36.060 ( 10.050 13.929 0.000) 17.176 36.180 ( 0.673 5.345 0.000) 5.387 37.646 ( -2.784 7.332 0.000) 7.843 37.884 ( -22.693 -12.718 0.000) 26.014 ======================= Grid point 35 (13/60) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.324 ( 0.000 0.000 15.842) 15.842 0.862 ( 0.000 0.000 38.866) 38.866 1.166 ( 0.000 0.000 9.452) 9.452 1.552 ( 0.000 0.000 72.484) 72.484 2.057 ( 0.000 0.000 -4.822) 4.822 2.137 ( 0.000 0.000 -4.706) 4.706 2.187 ( 0.000 0.000 -1.101) 1.101 2.240 ( 0.000 0.000 -9.707) 9.707 2.926 ( 0.000 0.000 11.855) 11.855 3.007 ( 0.000 0.000 5.796) 5.796 3.109 ( 0.000 0.000 1.014) 1.014 3.388 ( 0.000 0.000 11.927) 11.927 3.443 ( 0.000 0.000 7.368) 7.368 3.786 ( 0.000 0.000 -0.384) 0.384 3.910 ( 0.000 0.000 1.913) 1.913 4.312 ( 0.000 0.000 0.712) 0.712 4.478 ( 0.000 0.000 -4.865) 4.865 4.651 ( 0.000 0.000 5.129) 5.129 4.736 ( 0.000 0.000 21.292) 21.292 4.780 ( 0.000 0.000 4.655) 4.655 5.056 ( 0.000 0.000 -8.019) 8.019 5.295 ( 0.000 0.000 -6.708) 6.708 5.373 ( 0.000 0.000 -1.123) 1.123 5.513 ( 0.000 0.000 -4.456) 4.456 5.533 ( 0.000 0.000 -3.874) 3.874 5.541 ( 0.000 0.000 -4.614) 4.614 5.734 ( 0.000 0.000 2.740) 2.740 5.823 ( 0.000 0.000 7.946) 7.946 5.849 ( 0.000 0.000 6.978) 6.978 5.904 ( 0.000 0.000 -0.171) 0.171 6.023 ( 0.000 0.000 2.604) 2.604 6.037 ( 0.000 0.000 6.524) 6.524 6.376 ( 0.000 0.000 -18.974) 18.974 6.543 ( 0.000 0.000 6.126) 6.126 6.752 ( 0.000 0.000 -0.988) 0.988 7.190 ( 0.000 0.000 11.243) 11.243 7.198 ( 0.000 0.000 -0.376) 0.376 7.391 ( 0.000 0.000 3.213) 3.213 7.456 ( 0.000 0.000 8.409) 8.409 7.830 ( 0.000 0.000 2.299) 2.299 7.844 ( 0.000 0.000 5.644) 5.644 7.973 ( 0.000 0.000 0.416) 0.416 7.975 ( 0.000 0.000 3.332) 3.332 8.183 ( 0.000 0.000 -10.955) 10.955 8.407 ( 0.000 0.000 -2.593) 2.593 8.707 ( 0.000 0.000 -9.163) 9.163 10.086 ( 0.000 0.000 -14.042) 14.042 10.963 ( 0.000 0.000 -9.929) 9.929 16.981 ( 0.000 0.000 0.287) 0.287 17.045 ( 0.000 0.000 -2.579) 2.579 17.150 ( 0.000 0.000 3.938) 3.938 17.215 ( 0.000 0.000 8.180) 8.180 17.255 ( 0.000 0.000 0.635) 0.635 17.330 ( 0.000 0.000 2.832) 2.832 17.376 ( 0.000 0.000 1.547) 1.547 17.723 ( 0.000 0.000 -2.094) 2.094 21.815 ( 0.000 0.000 0.308) 0.308 21.868 ( 0.000 0.000 0.387) 0.387 21.928 ( 0.000 0.000 -0.361) 0.361 22.053 ( 0.000 0.000 -0.924) 0.924 27.893 ( 0.000 0.000 0.074) 0.074 27.936 ( 0.000 0.000 -0.607) 0.607 27.968 ( 0.000 0.000 -2.181) 2.181 28.465 ( 0.000 0.000 -4.035) 4.035 35.363 ( 0.000 0.000 4.965) 4.965 35.455 ( 0.000 0.000 -2.122) 2.122 35.544 ( 0.000 0.000 2.604) 2.604 35.566 ( 0.000 0.000 5.520) 5.520 35.608 ( 0.000 0.000 -1.458) 1.458 35.782 ( 0.000 0.000 -2.644) 2.644 39.362 ( 0.000 0.000 -5.425) 5.425 39.386 ( 0.000 0.000 2.924) 2.924 ======================= Grid point 36 (14/60) ======================= q-point: ( 0.14 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 1.162 0.000 35.552) 35.571 0.953 ( 32.150 0.000 9.445) 33.508 1.269 ( 8.665 0.000 8.109) 11.867 1.613 ( 8.385 0.000 62.002) 62.567 2.044 ( -1.196 0.000 -3.937) 4.115 2.205 ( -2.327 0.000 -10.129) 10.392 2.395 ( 21.582 0.000 -4.339) 22.014 2.466 ( 6.684 0.000 -9.280) 11.436 2.634 ( -11.249 0.000 1.849) 11.399 2.776 ( -11.137 0.000 14.945) 18.639 3.377 ( -2.513 0.000 7.188) 7.615 3.400 ( -0.562 0.000 13.136) 13.148 3.490 ( 16.316 0.000 2.934) 16.578 3.763 ( -1.200 0.000 -2.262) 2.561 3.998 ( 7.682 0.000 3.249) 8.341 4.386 ( 6.178 0.000 0.930) 6.248 4.483 ( -0.369 0.000 -4.418) 4.433 4.675 ( 1.738 0.000 2.712) 3.222 4.759 ( 2.101 0.000 16.880) 17.010 4.803 ( 1.949 0.000 5.636) 5.963 5.090 ( 2.870 0.000 -7.186) 7.738 5.281 ( -0.473 0.000 -5.512) 5.533 5.402 ( -6.746 0.000 0.730) 6.785 5.451 ( 2.400 0.000 -2.137) 3.213 5.489 ( -1.857 0.000 -4.367) 4.745 5.561 ( 0.801 0.000 -4.915) 4.980 5.691 ( -1.664 0.000 2.585) 3.074 5.866 ( 1.341 0.000 4.991) 5.168 5.956 ( -4.722 0.000 -1.001) 4.827 5.970 ( 7.321 0.000 4.137) 8.409 6.049 ( 1.485 0.000 8.526) 8.654 6.077 ( -1.540 0.000 -6.852) 7.023 6.438 ( 0.526 0.000 -2.887) 2.934 6.506 ( 0.130 0.000 -6.215) 6.217 6.810 ( 7.468 0.000 -11.203) 13.464 7.166 ( -4.514 0.000 -1.307) 4.699 7.235 ( 4.496 0.000 6.831) 8.178 7.281 ( -5.657 0.000 5.075) 7.599 7.432 ( -1.754 0.000 6.654) 6.881 7.768 ( -3.900 0.000 2.303) 4.529 7.868 ( 0.920 0.000 4.709) 4.798 7.988 ( 1.105 0.000 3.386) 3.561 7.992 ( 1.345 0.000 1.142) 1.764 8.284 ( 7.274 0.000 -10.846) 13.059 8.412 ( -2.530 0.000 1.127) 2.770 8.548 ( -8.060 0.000 4.990) 9.480 10.119 ( 3.146 0.000 -13.898) 14.249 10.817 ( -8.677 0.000 -10.802) 13.855 16.995 ( 1.347 0.000 0.126) 1.353 17.087 ( 2.563 0.000 -1.507) 2.973 17.153 ( 0.319 0.000 4.170) 4.182 17.210 ( -0.485 0.000 8.135) 8.149 17.251 ( -0.392 0.000 0.693) 0.796 17.287 ( -2.818 0.000 2.194) 3.571 17.380 ( 0.518 0.000 0.296) 0.597 17.701 ( -2.034 0.000 -2.165) 2.971 21.867 ( 0.676 0.000 -0.383) 0.777 21.927 ( -0.046 0.000 -0.345) 0.348 21.963 ( 7.421 0.000 -7.237) 10.365 22.057 ( 0.424 0.000 -0.988) 1.075 27.916 ( 2.046 0.000 0.027) 2.046 27.932 ( -0.353 0.000 -0.541) 0.646 27.966 ( -0.046 0.000 -2.332) 2.332 28.418 ( -3.699 0.000 -4.386) 5.738 35.351 ( -1.842 0.000 1.404) 2.316 35.432 ( 0.764 0.000 2.251) 2.377 35.528 ( -1.880 0.000 2.511) 3.137 35.556 ( -0.089 0.000 3.038) 3.039 35.631 ( 1.598 0.000 2.085) 2.627 35.845 ( 3.512 0.000 3.690) 5.094 38.086 ( -60.276 0.000 68.617) 91.332 39.193 ( -15.573 0.000 -4.948) 16.341 ======================= Grid point 37 (15/60) ======================= q-point: ( 0.29 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 5.172 0.000 27.479) 27.962 1.341 ( 8.924 0.000 29.073) 30.412 1.477 ( 10.086 0.000 4.692) 11.124 1.863 ( 5.671 0.000 13.142) 14.313 1.928 ( -13.633 0.000 10.740) 17.355 2.084 ( -9.393 0.000 -5.500) 10.885 2.278 ( 0.665 0.000 6.985) 7.016 2.560 ( -6.661 0.000 16.815) 18.086 2.901 ( 19.897 0.000 -7.128) 21.135 2.970 ( 28.033 0.000 -2.592) 28.153 3.328 ( 0.879 0.000 12.900) 12.930 3.355 ( -2.249 0.000 14.554) 14.727 3.768 ( 1.955 0.000 -4.798) 5.181 3.779 ( 9.678 0.000 -1.290) 9.763 4.181 ( 8.502 0.000 6.714) 10.834 4.454 ( -2.048 0.000 -1.831) 2.747 4.539 ( 8.140 0.000 0.078) 8.140 4.701 ( 0.884 0.000 -1.304) 1.575 4.812 ( 2.476 0.000 7.812) 8.195 4.863 ( 2.967 0.000 7.353) 7.929 5.151 ( 2.184 0.000 -4.324) 4.844 5.252 ( -2.754 0.000 -2.199) 3.525 5.288 ( -3.517 0.000 3.429) 4.912 5.421 ( -3.546 0.000 -1.192) 3.741 5.509 ( 2.160 0.000 -3.298) 3.942 5.582 ( 0.890 0.000 -3.583) 3.692 5.662 ( -1.612 0.000 0.242) 1.630 5.833 ( -5.984 0.000 -4.709) 7.614 5.877 ( -14.177 0.000 -3.731) 14.660 5.880 ( -4.421 0.000 0.878) 4.507 5.919 ( -5.073 0.000 3.958) 6.434 6.177 ( 7.351 0.000 11.350) 13.523 6.274 ( -10.251 0.000 0.658) 10.272 6.517 ( -2.077 0.000 7.524) 7.805 7.001 ( 8.202 0.000 -14.250) 16.442 7.085 ( 0.681 0.000 -0.375) 0.778 7.243 ( 0.246 0.000 4.935) 4.941 7.351 ( 4.988 0.000 -1.585) 5.234 7.402 ( -0.558 0.000 5.626) 5.654 7.674 ( -5.073 0.000 1.858) 5.403 7.884 ( 0.706 0.000 5.505) 5.550 8.009 ( -0.044 0.000 2.086) 2.086 8.014 ( 1.236 0.000 3.591) 3.798 8.227 ( -10.061 0.000 18.018) 20.636 8.423 ( 5.565 0.000 -11.398) 12.684 8.534 ( 1.830 0.000 -5.062) 5.382 10.217 ( 6.041 0.000 -14.243) 15.471 10.661 ( -6.723 0.000 -16.832) 18.125 17.034 ( 2.265 0.000 -0.284) 2.282 17.127 ( 1.192 0.000 0.496) 1.291 17.161 ( 0.299 0.000 5.610) 5.618 17.196 ( -0.742 0.000 8.094) 8.128 17.235 ( -1.998 0.000 1.098) 2.280 17.239 ( -0.759 0.000 0.849) 1.139 17.406 ( 2.119 0.000 -2.164) 3.029 17.640 ( -3.615 0.000 -2.388) 4.333 21.883 ( 0.825 0.000 -0.164) 0.841 21.924 ( -0.271 0.000 -0.295) 0.401 22.062 ( 2.462 0.000 -5.647) 6.160 22.070 ( 0.701 0.000 -1.257) 1.439 27.925 ( -0.205 0.000 -0.463) 0.506 27.944 ( -0.118 0.000 -0.453) 0.468 27.998 ( 3.779 0.000 -2.400) 4.477 28.326 ( -4.953 0.000 -4.888) 6.959 35.329 ( 0.311 0.000 -2.445) 2.464 35.478 ( -2.757 0.000 0.125) 2.759 35.478 ( 2.696 0.000 6.791) 7.307 35.558 ( 0.005 0.000 4.868) 4.868 35.670 ( 2.214 0.000 5.577) 6.001 35.865 ( -1.692 0.000 14.580) 14.678 37.489 ( -3.779 0.000 32.614) 32.832 38.750 ( -25.479 0.000 -3.502) 25.719 ======================= Grid point 38 (16/60) ======================= q-point: ( 0.43 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 14.060 0.000 18.050) 22.880 1.501 ( -18.929 0.000 10.627) 21.708 1.510 ( 6.778 0.000 19.540) 20.683 1.630 ( 1.558 0.000 1.044) 1.876 1.878 ( -6.263 0.000 10.433) 12.168 1.886 ( -2.696 0.000 7.303) 7.785 2.395 ( 5.208 0.000 10.503) 11.724 2.472 ( -2.906 0.000 12.900) 13.223 3.155 ( 3.711 0.000 5.605) 6.722 3.214 ( -2.288 0.000 8.415) 8.721 3.552 ( 14.834 0.000 7.583) 16.660 3.557 ( 15.054 0.000 5.195) 15.925 3.838 ( 4.092 0.000 -6.465) 7.651 3.882 ( 0.685 0.000 -5.379) 5.422 4.321 ( 4.861 0.000 6.581) 8.182 4.403 ( -3.057 0.000 2.573) 3.996 4.703 ( 5.885 0.000 -0.789) 5.937 4.727 ( 1.540 0.000 -2.340) 2.801 4.847 ( 1.209 0.000 2.217) 2.526 4.886 ( -1.156 0.000 5.373) 5.496 5.150 ( -2.094 0.000 5.292) 5.691 5.165 ( -4.524 0.000 2.648) 5.242 5.264 ( 0.623 0.000 -5.111) 5.149 5.320 ( -4.897 0.000 -5.262) 7.188 5.524 ( -5.206 0.000 -1.333) 5.373 5.554 ( -0.888 0.000 -3.010) 3.138 5.602 ( -6.512 0.000 3.034) 7.184 5.618 ( -1.556 0.000 -0.420) 1.611 5.732 ( -1.459 0.000 1.365) 1.998 5.747 ( -2.258 0.000 -4.550) 5.080 5.952 ( 3.924 0.000 -0.433) 3.948 6.078 ( -7.987 0.000 -0.690) 8.017 6.321 ( 6.404 0.000 12.325) 13.890 6.441 ( -4.881 0.000 11.581) 12.568 7.131 ( 4.011 0.000 -6.606) 7.728 7.152 ( 2.404 0.000 -2.582) 3.528 7.277 ( 3.544 0.000 3.964) 5.318 7.355 ( -2.570 0.000 -0.584) 2.635 7.463 ( 4.111 0.000 3.861) 5.639 7.562 ( -5.340 0.000 2.511) 5.901 7.908 ( 1.933 0.000 7.432) 7.679 7.973 ( -3.571 0.000 6.904) 7.773 8.038 ( 1.150 0.000 4.845) 4.979 8.077 ( -3.557 0.000 11.309) 11.855 8.514 ( 3.140 0.000 -10.447) 10.909 8.552 ( -0.396 0.000 -8.146) 8.155 10.361 ( 7.456 0.000 -15.869) 17.533 10.517 ( -7.220 0.000 -17.653) 19.073 17.085 ( 2.486 0.000 -0.877) 2.636 17.129 ( -1.283 0.000 -1.306) 1.831 17.168 ( 0.495 0.000 7.877) 7.893 17.181 ( -0.709 0.000 8.138) 8.169 17.211 ( -0.155 0.000 1.795) 1.802 17.221 ( -0.847 0.000 1.233) 1.496 17.469 ( 3.772 0.000 -3.071) 4.864 17.556 ( -4.303 0.000 -2.775) 5.120 21.900 ( 0.821 0.000 -0.169) 0.838 21.915 ( -0.593 0.000 -0.224) 0.634 22.084 ( 0.547 0.000 -1.916) 1.992 22.088 ( 0.317 0.000 -3.242) 3.258 27.925 ( 0.254 0.000 -0.504) 0.565 27.934 ( -0.544 0.000 -0.648) 0.846 28.097 ( 5.356 0.000 -3.029) 6.153 28.214 ( -5.621 0.000 -4.156) 6.991 35.360 ( 2.333 0.000 -2.977) 3.782 35.417 ( -2.947 0.000 -1.813) 3.460 35.527 ( 1.776 0.000 7.912) 8.109 35.552 ( -0.665 0.000 6.941) 6.973 35.726 ( 3.172 0.000 10.149) 10.633 35.801 ( -3.763 0.000 15.184) 15.643 37.686 ( 19.002 0.000 8.158) 20.680 38.185 ( -26.943 0.000 -0.343) 26.946 ======================= Grid point 42 (17/60) ======================= q-point: ( 0.00 0.20 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 0.000 17.298 8.761) 19.390 1.182 ( 0.000 5.015 4.884) 7.000 1.396 ( 0.000 30.363 31.626) 43.842 1.812 ( 0.000 -6.076 -2.297) 6.495 2.096 ( 0.000 -8.240 -7.966) 11.461 2.125 ( 0.000 27.116 29.391) 39.989 2.263 ( 0.000 2.058 -0.907) 2.250 2.303 ( 0.000 20.182 7.974) 21.700 2.871 ( 0.000 -5.390 12.800) 13.889 3.121 ( 0.000 10.798 3.257) 11.279 3.156 ( 0.000 2.833 -2.136) 3.548 3.403 ( 0.000 1.223 9.818) 9.893 3.492 ( 0.000 4.726 13.482) 14.287 3.763 ( 0.000 -11.422 6.657) 13.220 3.785 ( 0.000 -0.495 -1.868) 1.932 4.022 ( 0.000 -15.347 2.409) 15.535 4.307 ( 0.000 -18.744 8.940) 20.766 4.748 ( 0.000 8.336 2.161) 8.612 4.820 ( 0.000 10.777 -2.042) 10.968 5.026 ( 0.000 12.669 10.903) 16.715 5.043 ( 0.000 -0.651 -11.100) 11.119 5.258 ( 0.000 -2.815 -5.289) 5.991 5.337 ( 0.000 -3.281 -3.828) 5.042 5.496 ( 0.000 -2.619 -2.393) 3.547 5.518 ( 0.000 -6.658 3.988) 7.761 5.554 ( 0.000 0.613 -3.234) 3.291 5.709 ( 0.000 -6.078 0.720) 6.120 5.743 ( 0.000 0.426 5.886) 5.901 5.797 ( 0.000 -4.053 4.883) 6.346 5.866 ( 0.000 -3.504 1.334) 3.750 6.037 ( 0.000 3.573 -1.838) 4.018 6.178 ( 0.000 8.050 5.335) 9.658 6.475 ( 0.000 -7.157 -9.522) 11.912 6.584 ( 0.000 4.962 -8.579) 9.911 6.587 ( 0.000 4.482 7.049) 8.353 7.006 ( 0.000 -8.493 6.203) 10.517 7.233 ( 0.000 -6.727 2.804) 7.288 7.467 ( 0.000 6.724 6.312) 9.222 7.566 ( 0.000 9.947 7.061) 12.198 7.742 ( 0.000 -12.790 5.565) 13.948 7.840 ( 0.000 0.044 1.633) 1.633 7.885 ( 0.000 2.766 5.664) 6.303 7.968 ( 0.000 -1.801 2.136) 2.794 8.122 ( 0.000 -5.378 -4.873) 7.257 8.418 ( 0.000 -0.091 -1.290) 1.293 8.624 ( 0.000 -6.348 -7.327) 9.694 10.230 ( 0.000 12.091 -15.348) 19.539 11.007 ( 0.000 -2.354 -20.559) 20.694 17.037 ( 0.000 4.817 -0.443) 4.837 17.056 ( 0.000 0.954 -1.827) 2.061 17.148 ( 0.000 0.139 3.801) 3.803 17.211 ( 0.000 -0.271 6.242) 6.248 17.264 ( 0.000 -1.384 -0.911) 1.657 17.326 ( 0.000 1.795 5.021) 5.332 17.381 ( 0.000 0.381 2.722) 2.749 17.646 ( 0.000 -6.812 -1.853) 7.060 21.819 ( 0.000 0.380 0.309) 0.489 21.860 ( 0.000 -0.597 0.327) 0.681 21.946 ( 0.000 1.315 -0.714) 1.496 22.042 ( 0.000 -1.013 -0.875) 1.338 27.900 ( 0.000 0.579 0.049) 0.581 27.958 ( 0.000 -0.583 -1.405) 1.522 27.999 ( 0.000 5.280 -1.608) 5.520 28.424 ( 0.000 -3.756 -3.947) 5.449 35.198 ( 0.000 -4.110 -6.775) 7.924 35.369 ( 0.000 0.124 3.915) 3.917 35.528 ( 0.000 -2.798 1.580) 3.213 35.540 ( 0.000 -0.609 3.441) 3.494 35.814 ( 0.000 2.568 2.950) 3.911 35.884 ( 0.000 6.351 10.010) 11.855 39.283 ( 0.000 -4.018 1.575) 4.316 39.340 ( 0.000 -1.912 -5.583) 5.902 ======================= Grid point 43 (18/60) ======================= q-point: ( 0.14 0.20 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 22.904 8.795 9.288) 26.234 1.257 ( 5.405 6.775 4.679) 9.849 1.408 ( 2.048 24.228 28.089) 37.151 1.864 ( 3.490 -4.449 -0.535) 5.680 2.058 ( -3.700 -1.138 7.171) 8.149 2.170 ( 2.830 18.035 12.429) 22.085 2.452 ( 17.076 4.330 -0.162) 17.618 2.465 ( 12.977 4.072 -0.937) 13.633 2.713 ( -14.286 9.244 6.403) 18.180 2.816 ( -9.074 2.643 9.734) 13.568 3.297 ( -5.224 -4.775 11.877) 13.826 3.400 ( -5.792 -2.174 13.380) 14.741 3.544 ( 15.577 4.835 1.930) 16.423 3.765 ( -0.093 -0.083 -3.247) 3.250 3.927 ( 11.427 -4.302 6.205) 13.696 4.132 ( 8.186 -12.280 2.450) 14.960 4.380 ( 5.669 -17.212 7.316) 19.543 4.752 ( 0.377 7.263 3.031) 7.880 4.803 ( -1.290 10.017 -3.373) 10.649 4.998 ( -1.481 6.852 1.520) 7.173 5.094 ( 2.811 2.472 -2.293) 4.390 5.260 ( -0.474 -3.381 -2.064) 3.989 5.303 ( -2.828 -4.773 -2.552) 6.106 5.479 ( -1.322 -6.394 0.981) 6.602 5.482 ( -1.800 -0.480 -3.440) 3.912 5.529 ( -0.117 -1.779 -2.530) 3.095 5.714 ( 0.156 2.260 2.199) 3.157 5.810 ( 1.277 -3.346 3.708) 5.155 5.884 ( 4.151 -3.753 1.721) 5.855 5.978 ( 7.294 -6.708 0.681) 9.933 6.013 ( -1.341 2.891 -0.678) 3.258 6.176 ( -1.194 6.867 4.682) 8.397 6.431 ( -6.039 -4.474 -2.065) 7.794 6.517 ( -4.127 6.514 -4.768) 9.067 6.684 ( 8.907 -2.952 -4.404) 10.366 7.025 ( 2.332 -9.901 4.612) 11.168 7.222 ( -2.536 -6.291 2.652) 7.283 7.297 ( -12.522 -0.610 1.164) 12.590 7.466 ( -1.572 5.224 9.023) 10.544 7.793 ( -1.495 -0.523 2.747) 3.170 7.858 ( 3.120 -3.802 8.162) 9.529 7.874 ( -0.194 -0.242 5.035) 5.044 8.021 ( 3.342 1.903 2.620) 4.653 8.207 ( 4.426 -3.416 -1.531) 5.796 8.450 ( 3.797 2.575 -3.038) 5.502 8.664 ( 3.597 2.892 -8.462) 9.639 10.199 ( -2.466 7.461 -14.580) 16.563 10.824 ( -13.462 -2.491 -15.874) 20.962 17.036 ( 0.429 2.923 -1.333) 3.241 17.086 ( 1.837 1.003 -0.445) 2.139 17.152 ( 0.345 0.198 3.980) 4.000 17.214 ( 0.169 0.597 6.868) 6.896 17.252 ( -1.051 -1.610 -0.297) 1.946 17.297 ( -1.926 2.340 3.999) 5.018 17.380 ( 0.099 -0.044 0.909) 0.915 17.647 ( -0.491 -5.470 -1.656) 5.736 21.862 ( 1.005 -0.436 -0.382) 1.160 21.893 ( 3.261 -2.228 -1.049) 4.086 21.962 ( 2.142 0.650 -1.709) 2.817 22.046 ( 0.394 -1.030 -0.921) 1.437 27.916 ( 1.333 0.410 -0.286) 1.424 27.964 ( 0.237 0.168 -1.649) 1.675 27.998 ( 0.190 4.740 -1.693) 5.037 28.381 ( -3.522 -3.345 -3.997) 6.290 35.227 ( 2.692 -2.135 -7.108) 7.895 35.392 ( 1.954 0.481 5.158) 5.537 35.535 ( 0.083 -1.418 3.833) 4.088 35.546 ( 0.697 -1.460 3.419) 3.783 35.861 ( 3.958 2.630 1.912) 5.122 35.876 ( -0.661 7.095 8.487) 11.082 38.454 ( -53.526 23.044 27.592) 64.478 39.157 ( -17.069 -3.471 -4.773) 18.060 ======================= Grid point 44 (19/60) ======================= q-point: ( 0.29 0.20 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 2.254 17.567 13.679) 22.379 1.407 ( 7.501 -1.038 3.302) 8.261 1.494 ( 4.508 10.661 20.105) 23.199 1.894 ( -2.334 -4.254 -4.611) 6.694 1.932 ( -7.126 -0.012 12.918) 14.753 2.151 ( -7.212 9.634 1.988) 12.198 2.503 ( -0.684 19.073 14.746) 24.118 2.617 ( -3.711 5.060 11.799) 13.364 2.843 ( 16.425 -3.945 -2.195) 17.034 2.956 ( 22.481 -1.584 -1.802) 22.609 3.219 ( 1.142 -6.981 17.624) 18.990 3.307 ( -0.740 -4.254 16.131) 16.699 3.770 ( 5.596 1.054 -2.262) 6.128 3.854 ( 8.287 5.352 -3.466) 10.456 4.160 ( 9.963 -1.052 7.116) 12.289 4.295 ( 6.436 -8.072 1.057) 10.378 4.501 ( 5.566 -13.590 4.926) 15.490 4.763 ( 0.664 7.123 3.075) 7.787 4.791 ( 0.584 5.771 -3.752) 6.908 4.949 ( -3.577 -0.399 0.540) 3.640 5.130 ( 0.588 0.148 4.503) 4.544 5.247 ( 0.701 -1.182 -1.874) 2.324 5.272 ( -1.581 0.608 -3.039) 3.479 5.430 ( -3.234 0.547 -3.273) 4.634 5.457 ( 0.284 -8.868 -4.575) 9.982 5.551 ( 0.621 -2.135 -1.743) 2.825 5.712 ( -0.776 4.203 2.001) 4.719 5.787 ( -4.783 -2.477 0.112) 5.388 5.828 ( -7.805 -0.488 -3.215) 8.455 5.936 ( -4.443 4.198 -3.071) 6.840 6.029 ( -9.647 2.550 2.253) 10.230 6.161 ( 2.758 -2.145 8.194) 8.908 6.220 ( -6.936 -1.432 2.643) 7.559 6.474 ( -1.708 0.507 10.048) 10.205 6.886 ( 8.628 -6.902 -7.641) 13.434 7.073 ( -0.473 -3.354 -1.895) 3.881 7.108 ( 1.903 -7.999 3.889) 9.096 7.230 ( -0.563 -11.090 2.813) 11.455 7.476 ( 2.390 5.898 5.617) 8.488 7.728 ( -3.953 3.504 1.133) 5.403 7.874 ( 0.190 -2.412 6.847) 7.262 7.915 ( 1.450 -6.000 10.991) 12.605 8.079 ( 2.296 5.856 2.261) 6.684 8.233 ( -1.264 5.188 2.568) 5.925 8.563 ( 6.027 7.458 -6.209) 11.424 8.751 ( 3.505 13.404 -11.769) 18.179 10.162 ( -0.162 -3.655 -13.323) 13.816 10.561 ( -10.964 -8.752 -14.959) 20.508 17.055 ( 1.304 1.374 -1.760) 2.586 17.116 ( 0.926 -0.176 -0.674) 1.159 17.160 ( 0.329 0.210 4.961) 4.976 17.207 ( -0.860 0.650 6.782) 6.867 17.233 ( -0.603 0.208 2.078) 2.174 17.259 ( -1.766 1.643 2.959) 3.817 17.402 ( 2.229 -0.332 -1.854) 2.918 17.616 ( -2.431 -2.960 -1.298) 4.045 21.881 ( 0.940 -0.095 -0.157) 0.958 21.920 ( 0.073 -0.603 -0.479) 0.773 22.028 ( 2.780 -2.057 -3.197) 4.710 22.057 ( 0.606 -1.107 -1.122) 1.689 27.935 ( 0.252 0.819 -0.753) 1.140 27.961 ( -0.482 0.946 -1.463) 1.808 28.028 ( 2.955 2.985 -2.062) 4.679 28.297 ( -4.281 -2.577 -4.281) 6.580 35.305 ( 4.507 1.554 -6.460) 8.029 35.440 ( 2.330 0.560 6.167) 6.616 35.527 ( -0.725 -0.151 5.997) 6.043 35.558 ( 0.263 -1.077 4.914) 5.037 35.859 ( -0.618 6.792 9.130) 11.396 35.937 ( 1.780 8.915 1.058) 9.152 37.683 ( -17.177 17.126 24.635) 34.572 38.682 ( -26.681 -6.463 -2.838) 27.598 ======================= Grid point 45 (20/60) ======================= q-point: ( 0.43 0.20 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 5.923 10.174 10.676) 15.893 1.424 ( -6.766 -2.006 5.645) 9.036 1.595 ( 6.020 5.420 8.869) 12.012 1.736 ( -7.188 3.684 0.927) 8.130 1.895 ( 1.134 3.518 10.703) 11.323 1.982 ( -6.689 7.684 8.277) 13.126 2.534 ( 1.657 12.255 12.646) 17.688 2.562 ( -1.399 7.766 12.541) 14.817 3.032 ( 2.583 -9.185 7.849) 12.355 3.081 ( -2.401 -10.202 10.675) 14.960 3.486 ( 12.175 -5.664 10.585) 17.099 3.503 ( 11.977 -5.073 6.941) 14.743 3.906 ( 7.286 5.470 -4.659) 10.233 3.971 ( 2.168 7.004 -5.097) 8.929 4.316 ( 4.780 -0.512 5.187) 7.073 4.368 ( 0.180 -2.939 1.744) 3.422 4.635 ( 7.846 -11.097 5.253) 14.570 4.786 ( -3.093 -0.458 0.668) 3.198 4.797 ( 2.210 4.485 -0.315) 5.010 4.855 ( -4.221 -1.480 1.173) 4.625 5.143 ( 0.988 1.777 3.920) 4.415 5.198 ( -4.148 2.457 0.478) 4.845 5.285 ( 1.348 1.478 -6.466) 6.768 5.342 ( -4.643 1.125 -5.596) 7.358 5.486 ( 0.052 -5.332 -1.910) 5.664 5.532 ( -1.830 -3.792 -4.217) 5.959 5.548 ( -7.509 -1.734 0.387) 7.717 5.617 ( -6.477 -0.314 -4.291) 7.776 5.775 ( 0.395 3.420 1.057) 3.601 5.811 ( -3.868 4.982 3.000) 6.985 5.953 ( 1.802 -0.322 -1.768) 2.545 6.036 ( -5.869 -3.725 -0.003) 6.951 6.313 ( 5.851 0.574 13.148) 14.403 6.417 ( -3.894 0.058 13.497) 14.048 7.030 ( 5.175 -7.620 -1.332) 9.307 7.097 ( -0.507 -4.923 1.022) 5.054 7.158 ( 3.460 -7.898 2.167) 8.891 7.217 ( -1.278 -10.051 -0.207) 10.135 7.548 ( 4.035 5.690 3.544) 7.824 7.638 ( -4.462 4.986 1.828) 6.936 7.885 ( 1.001 -3.014 8.714) 9.274 7.913 ( -1.287 -4.961 11.316) 12.422 8.128 ( 2.567 8.891 1.745) 9.418 8.186 ( -2.800 10.385 2.045) 10.948 8.686 ( 5.438 12.382 -9.337) 16.434 8.770 ( -1.928 16.212 -12.059) 20.297 10.215 ( 5.136 -12.424 -13.728) 19.214 10.361 ( -8.400 -13.479 -15.034) 21.869 17.087 ( 1.641 0.148 -2.066) 2.643 17.117 ( -0.974 -0.579 -2.490) 2.736 17.171 ( 0.917 0.363 6.706) 6.778 17.191 ( -0.727 0.453 7.388) 7.438 17.221 ( -0.378 1.049 2.668) 2.891 17.227 ( -1.021 0.747 1.898) 2.281 17.469 ( 3.835 -0.121 -1.934) 4.297 17.550 ( -3.694 -0.973 -1.400) 4.068 21.900 ( 0.821 -0.012 -0.202) 0.846 21.914 ( -0.511 -0.144 -0.292) 0.606 22.064 ( 0.799 -1.780 -2.339) 3.046 22.067 ( 0.295 -1.341 -1.600) 2.108 27.937 ( 0.212 0.980 -0.815) 1.292 27.947 ( -0.691 0.949 -1.086) 1.599 28.109 ( 4.441 1.090 -3.004) 5.471 28.205 ( -4.547 -0.877 -3.927) 6.072 35.400 ( 4.121 3.594 -2.826) 6.155 35.462 ( -1.268 2.172 2.270) 3.388 35.524 ( 1.149 -0.139 7.658) 7.745 35.552 ( -0.938 -0.528 6.270) 6.362 35.863 ( 1.405 9.249 8.172) 12.422 35.916 ( -2.934 12.363 6.253) 14.161 37.675 ( 13.243 -0.311 8.769) 15.886 38.111 ( -26.001 -6.751 0.633) 26.871 ======================= Grid point 49 (21/60) ======================= q-point: ( 0.00 0.40 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 0.000 15.971 5.274) 16.819 1.202 ( 0.000 -6.181 5.247) 8.108 1.689 ( 0.000 2.399 -6.078) 6.534 1.872 ( 0.000 -11.533 -6.236) 13.111 2.067 ( 0.000 29.533 25.729) 39.168 2.302 ( 0.000 2.458 -2.987) 3.869 2.307 ( 0.000 1.408 -1.118) 1.798 2.619 ( 0.000 -19.746 18.163) 26.829 3.075 ( 0.000 22.203 6.934) 23.261 3.193 ( 0.000 0.791 -5.533) 5.589 3.328 ( 0.000 7.025 0.488) 7.042 3.551 ( 0.000 -8.538 8.518) 12.060 3.580 ( 0.000 10.626 12.398) 16.329 3.659 ( 0.000 9.893 15.183) 18.122 3.739 ( 0.000 -10.390 4.367) 11.271 3.911 ( 0.000 -16.191 13.340) 20.979 3.915 ( 0.000 28.295 8.084) 29.427 4.828 ( 0.000 -37.575 9.558) 38.772 4.943 ( 0.000 4.322 -4.544) 6.271 5.019 ( 0.000 5.277 -3.582) 6.378 5.029 ( 0.000 -1.400 -12.923) 12.999 5.158 ( 0.000 -6.230 -3.607) 7.199 5.276 ( 0.000 8.034 5.690) 9.845 5.388 ( 0.000 3.976 -4.745) 6.190 5.399 ( 0.000 -5.526 -1.316) 5.681 5.533 ( 0.000 -5.327 1.067) 5.433 5.722 ( 0.000 2.537 0.694) 2.630 5.734 ( 0.000 1.180 4.746) 4.890 5.757 ( 0.000 -0.558 2.721) 2.777 5.791 ( 0.000 -3.133 3.930) 5.026 6.147 ( 0.000 6.211 -4.393) 7.607 6.284 ( 0.000 -6.802 -4.780) 8.314 6.369 ( 0.000 10.082 5.572) 11.520 6.597 ( 0.000 -9.596 2.678) 9.963 6.741 ( 0.000 9.678 6.065) 11.422 6.964 ( 0.000 -7.713 -0.652) 7.741 7.127 ( 0.000 11.007 -5.269) 12.203 7.454 ( 0.000 -14.958 -6.237) 16.207 7.636 ( 0.000 7.969 6.252) 10.129 7.774 ( 0.000 9.201 6.869) 11.483 7.786 ( 0.000 -5.425 1.708) 5.688 7.931 ( 0.000 1.341 5.893) 6.043 7.933 ( 0.000 -2.237 3.705) 4.328 7.976 ( 0.000 -6.713 6.892) 9.621 8.427 ( 0.000 1.546 -2.062) 2.577 8.495 ( 0.000 -4.877 -4.235) 6.459 10.536 ( 0.000 15.225 -17.647) 23.307 10.838 ( 0.000 -12.130 -19.788) 23.210 17.081 ( 0.000 1.272 0.037) 1.272 17.102 ( 0.000 -0.170 1.265) 1.277 17.209 ( 0.000 0.196 2.429) 2.437 17.212 ( 0.000 2.622 -2.700) 3.764 17.247 ( 0.000 4.673 3.814) 6.032 17.370 ( 0.000 1.758 4.365) 4.706 17.382 ( 0.000 -0.905 4.301) 4.395 17.458 ( 0.000 -9.653 -0.853) 9.691 21.830 ( 0.000 0.645 0.307) 0.714 21.845 ( 0.000 -0.728 0.301) 0.788 21.978 ( 0.000 1.610 -0.710) 1.760 22.013 ( 0.000 -1.575 -0.775) 1.756 27.916 ( 0.000 0.972 -0.291) 1.014 27.939 ( 0.000 -1.072 -0.941) 1.426 28.147 ( 0.000 7.854 -2.528) 8.251 28.309 ( 0.000 -6.838 -3.492) 7.679 35.225 ( 0.000 4.448 -9.989) 10.935 35.330 ( 0.000 -4.214 -4.310) 6.028 35.496 ( 0.000 0.389 3.007) 3.032 35.520 ( 0.000 -1.260 4.323) 4.503 35.875 ( 0.000 2.811 10.987) 11.341 35.921 ( 0.000 -1.117 15.701) 15.741 39.255 ( 0.000 0.679 -3.976) 4.034 39.291 ( 0.000 -2.333 -5.595) 6.062 ======================= Grid point 50 (22/60) ======================= q-point: ( 0.14 0.40 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( 17.401 11.078 4.986) 21.222 1.339 ( 9.192 -0.548 5.171) 10.561 1.712 ( 1.952 -2.551 -5.702) 6.545 1.798 ( -6.068 -3.665 -1.999) 7.365 2.090 ( 1.315 21.934 21.928) 31.043 2.361 ( 6.019 2.956 -1.949) 6.983 2.419 ( 8.789 -1.758 -2.878) 9.414 2.600 ( -0.721 -17.330 16.424) 23.887 2.900 ( -9.669 12.825 -1.400) 16.123 3.039 ( -9.461 3.201 1.147) 10.054 3.298 ( -6.445 6.882 16.854) 19.312 3.405 ( -7.603 1.861 18.058) 19.682 3.703 ( 11.227 8.890 3.314) 14.699 3.800 ( 4.689 4.047 1.699) 6.423 3.893 ( 13.377 0.800 7.355) 15.286 3.991 ( 7.774 10.490 9.349) 16.059 4.043 ( 9.492 -10.571 7.884) 16.248 4.713 ( -8.053 -32.687 7.828) 34.563 4.920 ( -0.870 7.658 -4.761) 9.059 5.006 ( -0.497 1.572 -5.240) 5.493 5.127 ( 5.645 -2.278 -8.949) 10.823 5.168 ( 0.963 -3.752 -1.653) 4.211 5.280 ( 0.245 6.580 3.498) 7.456 5.344 ( -2.431 0.048 -6.525) 6.963 5.413 ( 0.103 -2.756 -2.236) 3.550 5.504 ( -2.026 -5.029 0.332) 5.432 5.746 ( 1.296 2.134 4.906) 5.505 5.793 ( 1.382 -0.528 5.986) 6.166 5.829 ( 4.895 -0.848 -1.372) 5.154 5.855 ( 6.648 -2.538 3.691) 8.017 6.132 ( -1.612 6.534 -4.226) 7.947 6.276 ( -1.595 -6.402 -4.517) 7.996 6.367 ( -0.751 9.156 5.980) 10.961 6.564 ( -3.133 -5.659 5.859) 8.727 6.769 ( 1.862 6.450 2.660) 7.221 6.944 ( -2.315 -1.719 -3.204) 4.311 7.031 ( -5.424 -0.952 2.661) 6.116 7.215 ( -15.846 -8.145 -3.512) 18.160 7.588 ( -1.515 5.545 8.071) 9.909 7.700 ( 0.667 -5.167 8.163) 9.684 7.861 ( -1.279 1.007 2.903) 3.329 7.875 ( -0.607 -0.241 2.488) 2.573 8.078 ( 8.236 3.222 3.952) 9.686 8.145 ( 9.045 -2.869 2.645) 9.851 8.524 ( 9.215 4.508 -4.399) 11.162 8.631 ( 11.471 -4.595 -7.405) 14.406 10.418 ( -10.480 12.181 -15.970) 22.655 10.674 ( -14.086 -10.633 -17.033) 24.528 17.080 ( -0.032 1.539 -1.051) 1.864 17.105 ( 0.251 -0.496 0.680) 0.878 17.183 ( -0.858 1.703 1.515) 2.436 17.215 ( -0.839 -1.606 0.261) 1.831 17.278 ( 1.947 6.509 4.423) 8.106 17.347 ( -1.973 1.892 4.672) 5.414 17.373 ( -0.238 -0.542 1.589) 1.696 17.481 ( 1.668 -9.056 0.009) 9.209 21.855 ( 1.492 -0.031 -0.119) 1.497 21.863 ( 1.804 -0.776 0.054) 1.965 21.985 ( 0.732 1.395 -0.810) 1.772 22.017 ( 0.417 -1.522 -0.798) 1.769 27.931 ( 1.232 0.963 -0.730) 1.725 27.953 ( 1.023 -0.928 -1.414) 1.977 28.132 ( -1.097 7.120 -2.392) 7.591 28.278 ( -2.551 -6.113 -3.357) 7.426 35.274 ( 4.399 4.791 -8.933) 11.051 35.373 ( 3.618 -3.253 -1.814) 5.192 35.503 ( 0.559 -0.141 2.981) 3.037 35.521 ( 0.130 -1.225 4.894) 5.047 35.905 ( 2.580 2.129 10.355) 10.882 35.938 ( 2.200 -0.365 11.604) 11.817 38.835 ( -34.063 12.799 2.241) 36.457 39.042 ( -22.284 -7.284 -3.627) 23.723 ======================= Grid point 51 (23/60) ======================= q-point: ( 0.29 0.40 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 4.594 5.040 2.479) 7.256 1.475 ( 4.668 6.982 3.613) 9.142 1.644 ( -6.607 -0.235 -0.650) 6.643 1.742 ( -1.202 -7.942 -4.246) 9.086 2.103 ( 0.353 18.419 20.533) 27.586 2.367 ( -6.211 6.425 4.568) 10.037 2.561 ( 0.892 -7.607 4.492) 8.880 2.671 ( 2.778 -10.238 -3.715) 11.240 2.898 ( 9.538 5.741 3.440) 11.652 2.948 ( 5.523 2.210 7.781) 9.794 3.211 ( 0.562 3.563 19.582) 19.912 3.265 ( -4.341 1.780 25.441) 25.870 3.872 ( 6.907 11.069 1.666) 13.153 3.972 ( 9.387 4.428 -2.081) 10.585 4.152 ( 10.175 -2.887 2.101) 10.784 4.180 ( 9.092 4.427 7.800) 12.771 4.239 ( 8.507 -8.561 5.804) 13.392 4.575 ( -4.059 -25.082 7.579) 26.515 4.914 ( 0.405 7.270 -2.929) 7.849 4.998 ( -0.301 3.115 -5.259) 6.120 5.194 ( 1.536 -0.152 -0.519) 1.629 5.231 ( 3.590 -1.897 -5.901) 7.163 5.285 ( 0.684 3.401 -0.563) 3.514 5.308 ( -1.089 0.585 -9.605) 9.684 5.395 ( -1.894 -3.327 -3.431) 5.141 5.456 ( -2.558 -6.324 -1.203) 6.927 5.761 ( -1.781 1.391 2.638) 3.474 5.781 ( -3.114 -0.172 0.886) 3.242 5.858 ( -2.601 3.055 1.103) 4.161 5.936 ( -0.526 -4.651 4.172) 6.270 6.036 ( -7.808 4.717 -2.625) 9.492 6.132 ( -12.362 -3.773 -1.662) 13.031 6.336 ( 0.516 9.668 9.237) 13.381 6.493 ( -2.007 -2.352 12.085) 12.474 6.810 ( 2.449 1.286 -0.091) 2.767 6.955 ( 4.064 -4.402 -1.879) 6.279 6.976 ( -1.103 -8.189 5.318) 9.826 7.013 ( -1.976 -4.126 1.775) 4.907 7.605 ( 2.479 6.050 5.809) 8.746 7.733 ( 1.799 -5.512 6.333) 8.586 7.815 ( -2.428 2.051 4.855) 5.803 7.862 ( -1.071 -1.868 3.947) 4.496 8.219 ( 5.832 6.206 1.849) 8.715 8.299 ( 5.768 -0.436 0.979) 5.867 8.757 ( 11.484 9.679 -8.459) 17.237 8.895 ( 12.016 -0.957 -13.552) 18.137 10.150 ( -13.404 4.215 -11.955) 18.449 10.333 ( -16.719 -11.251 -12.916) 23.936 17.083 ( 0.392 1.441 -2.761) 3.139 17.110 ( 0.199 -0.828 -1.518) 1.740 17.174 ( -0.064 0.930 3.539) 3.660 17.197 ( -0.651 -1.166 2.262) 2.627 17.281 ( -1.377 3.035 4.657) 5.727 17.298 ( -2.498 1.407 4.624) 5.441 17.406 ( 3.007 1.826 -0.370) 3.537 17.509 ( 0.755 -6.308 0.665) 6.387 21.883 ( 1.174 0.349 -0.200) 1.241 21.898 ( 1.105 -1.093 -0.437) 1.615 22.009 ( 1.402 0.313 -1.110) 1.816 22.029 ( 0.627 -1.315 -0.889) 1.707 27.954 ( 0.635 0.858 -1.341) 1.714 27.968 ( 0.201 -0.286 -1.804) 1.837 28.118 ( 0.176 4.977 -2.462) 5.556 28.222 ( -2.497 -4.374 -3.352) 6.050 35.385 ( 5.421 4.536 -5.076) 8.702 35.450 ( 3.126 -0.684 3.385) 4.658 35.515 ( 0.427 -0.584 4.146) 4.209 35.526 ( 0.305 -1.361 6.031) 6.190 35.965 ( 3.853 4.928 8.779) 10.780 36.042 ( 6.771 -0.689 0.443) 6.820 38.109 ( -30.009 19.868 8.552) 36.992 38.470 ( -29.543 -13.454 0.038) 32.462 ======================= Grid point 52 (24/60) ======================= q-point: ( 0.43 0.40 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( -0.318 5.842 1.249) 5.983 1.484 ( -2.612 9.263 0.992) 9.675 1.598 ( 2.302 -5.053 -1.064) 5.653 1.674 ( -4.356 -7.420 -3.283) 9.209 2.132 ( 2.747 16.123 16.146) 22.983 2.224 ( -6.030 12.526 9.731) 16.969 2.569 ( 1.145 -10.385 2.835) 10.825 2.619 ( -3.585 -10.574 -0.001) 11.165 3.029 ( 1.622 11.034 21.601) 24.310 3.052 ( 0.181 13.852 17.032) 21.955 3.305 ( 7.050 -11.570 16.342) 21.228 3.341 ( 5.242 -10.530 10.906) 16.041 4.054 ( 8.931 8.072 -2.320) 12.259 4.124 ( 3.951 5.379 -4.517) 8.059 4.284 ( 3.122 -2.897 0.608) 4.302 4.310 ( 1.919 -1.621 1.967) 3.190 4.421 ( 9.001 -5.111 8.716) 13.531 4.538 ( -1.386 -13.820 8.089) 16.073 4.937 ( 1.687 6.936 -2.306) 7.501 4.982 ( -1.738 5.227 -3.273) 6.407 5.225 ( 1.532 3.837 -1.757) 4.490 5.268 ( -1.676 3.136 -2.565) 4.384 5.278 ( 1.236 -1.438 -3.351) 3.850 5.325 ( -0.858 -3.194 -6.384) 7.190 5.349 ( 0.341 -3.291 -6.427) 7.228 5.405 ( -2.083 -6.776 -5.758) 9.133 5.559 ( -10.191 1.663 -0.514) 10.338 5.600 ( -11.100 -1.542 -3.321) 11.688 5.842 ( 0.935 2.190 6.141) 6.587 5.870 ( -2.231 -0.098 7.205) 7.544 5.947 ( -0.929 0.614 -4.141) 4.288 5.970 ( -3.195 -1.650 -1.757) 4.003 6.395 ( 3.671 6.069 14.522) 16.161 6.458 ( -2.153 1.736 16.349) 16.581 6.868 ( 2.880 -5.076 1.054) 5.930 6.928 ( -2.738 -9.025 3.438) 10.038 7.047 ( 3.074 -2.403 1.271) 4.104 7.056 ( 2.370 -3.419 1.807) 4.536 7.669 ( 3.336 5.424 3.641) 7.336 7.735 ( -2.504 3.094 0.752) 4.051 7.794 ( 1.284 -3.778 9.611) 10.407 7.831 ( -1.814 -3.445 6.359) 7.457 8.328 ( 4.194 7.472 0.774) 8.603 8.371 ( 0.617 4.240 0.565) 4.321 8.975 ( 8.701 12.607 -13.508) 20.423 9.061 ( 2.111 7.333 -17.027) 18.659 9.947 ( -3.683 -8.024 -8.425) 12.203 10.033 ( -10.700 -13.970 -9.969) 20.225 17.096 ( 0.731 0.717 -4.071) 4.198 17.109 ( -0.381 -0.378 -4.143) 4.178 17.178 ( 0.459 0.321 6.127) 6.153 17.188 ( -0.359 -0.527 5.653) 5.689 17.252 ( -0.927 1.375 2.717) 3.183 17.255 ( -1.270 1.188 2.955) 3.429 17.468 ( 2.609 0.582 0.448) 2.710 17.507 ( -1.002 -2.622 0.769) 2.911 21.902 ( 0.634 0.226 -0.307) 0.740 21.909 ( 0.003 -0.348 -0.386) 0.519 22.034 ( 0.770 -0.657 -1.192) 1.564 22.039 ( 0.211 -1.026 -1.049) 1.482 27.958 ( 0.008 0.727 -1.369) 1.550 27.963 ( -0.437 0.306 -1.528) 1.619 28.141 ( 1.658 1.748 -3.126) 3.946 28.178 ( -1.821 -1.578 -3.486) 4.238 35.472 ( 2.524 2.606 1.114) 3.795 35.493 ( 0.646 0.733 3.210) 3.356 35.520 ( 0.394 -0.228 7.730) 7.743 35.530 ( -0.130 -1.307 6.693) 6.820 36.077 ( 6.020 9.160 1.236) 11.031 36.146 ( 1.147 4.618 -3.264) 5.770 37.725 ( -4.526 5.990 8.196) 11.115 37.917 ( -20.580 -10.494 3.902) 23.428 ======================= Grid point 70 (25/60) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 0.000 0.000 14.953) 14.953 1.243 ( 0.000 0.000 9.582) 9.582 1.723 ( 0.000 0.000 29.126) 29.126 1.844 ( 0.000 0.000 -9.596) 9.596 2.011 ( 0.000 0.000 -12.282) 12.282 2.044 ( 0.000 0.000 1.394) 1.394 2.142 ( 0.000 0.000 -3.652) 3.652 2.909 ( 0.000 0.000 47.506) 47.506 3.141 ( 0.000 0.000 2.073) 2.073 3.178 ( 0.000 0.000 12.252) 12.252 3.206 ( 0.000 0.000 16.753) 16.753 3.655 ( 0.000 0.000 10.034) 10.034 3.682 ( 0.000 0.000 21.041) 21.041 3.823 ( 0.000 0.000 8.000) 8.000 3.938 ( 0.000 0.000 0.303) 0.303 4.331 ( 0.000 0.000 2.039) 2.039 4.366 ( 0.000 0.000 -5.619) 5.619 4.683 ( 0.000 0.000 -1.284) 1.284 4.875 ( 0.000 0.000 -9.268) 9.268 4.979 ( 0.000 0.000 12.249) 12.249 5.142 ( 0.000 0.000 -7.968) 7.968 5.163 ( 0.000 0.000 10.169) 10.169 5.355 ( 0.000 0.000 0.176) 0.176 5.406 ( 0.000 0.000 -8.069) 8.069 5.444 ( 0.000 0.000 -4.900) 4.900 5.502 ( 0.000 0.000 9.306) 9.306 5.756 ( 0.000 0.000 -0.322) 0.322 5.891 ( 0.000 0.000 -2.599) 2.599 5.992 ( 0.000 0.000 -16.912) 16.912 6.000 ( 0.000 0.000 7.539) 7.539 6.065 ( 0.000 0.000 17.703) 17.703 6.073 ( 0.000 0.000 1.789) 1.789 6.246 ( 0.000 0.000 13.723) 13.723 6.702 ( 0.000 0.000 -4.248) 4.248 6.727 ( 0.000 0.000 11.930) 11.930 7.181 ( 0.000 0.000 -1.547) 1.547 7.346 ( 0.000 0.000 4.870) 4.870 7.453 ( 0.000 0.000 2.229) 2.229 7.697 ( 0.000 0.000 13.474) 13.474 7.765 ( 0.000 0.000 -16.067) 16.067 7.980 ( 0.000 0.000 0.152) 0.152 7.997 ( 0.000 0.000 8.992) 8.992 7.998 ( 0.000 0.000 0.078) 0.078 8.059 ( 0.000 0.000 4.635) 4.635 8.332 ( 0.000 0.000 -4.879) 4.879 8.475 ( 0.000 0.000 -12.557) 12.557 9.731 ( 0.000 0.000 -19.423) 19.423 10.675 ( 0.000 0.000 -18.405) 18.405 16.990 ( 0.000 0.000 0.642) 0.642 16.999 ( 0.000 0.000 -1.667) 1.667 17.256 ( 0.000 0.000 6.078) 6.078 17.272 ( 0.000 0.000 0.973) 0.973 17.397 ( 0.000 0.000 8.134) 8.134 17.398 ( 0.000 0.000 0.425) 0.425 17.408 ( 0.000 0.000 4.915) 4.915 17.683 ( 0.000 0.000 -0.908) 0.908 21.824 ( 0.000 0.000 0.618) 0.618 21.880 ( 0.000 0.000 0.766) 0.766 21.917 ( 0.000 0.000 -0.687) 0.687 22.027 ( 0.000 0.000 -1.563) 1.563 27.895 ( 0.000 0.000 0.219) 0.219 27.922 ( 0.000 0.000 -1.882) 1.882 27.923 ( 0.000 0.000 -0.575) 0.575 28.354 ( 0.000 0.000 -6.713) 6.713 35.407 ( 0.000 0.000 -2.246) 2.246 35.481 ( 0.000 0.000 5.887) 5.887 35.560 ( 0.000 0.000 -2.132) 2.132 35.621 ( 0.000 0.000 3.654) 3.654 35.672 ( 0.000 0.000 3.585) 3.585 35.716 ( 0.000 0.000 -3.425) 3.425 39.255 ( 0.000 0.000 -3.832) 3.832 39.453 ( 0.000 0.000 3.280) 3.280 ======================= Grid point 71 (26/60) ======================= q-point: ( 0.14 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 31.314 0.000 8.913) 32.558 1.291 ( 3.244 0.000 9.686) 10.214 1.742 ( 0.928 0.000 32.641) 32.654 1.837 ( -0.369 0.000 -8.695) 8.703 1.989 ( -1.494 0.000 -10.783) 10.886 2.274 ( 10.466 0.000 -6.033) 12.081 2.296 ( 22.744 0.000 -4.122) 23.114 2.733 ( -14.785 0.000 12.574) 19.409 2.948 ( -3.607 0.000 45.758) 45.900 3.094 ( -6.203 0.000 15.617) 16.804 3.466 ( 9.103 0.000 3.369) 9.707 3.626 ( -2.767 0.000 3.193) 4.226 3.729 ( 5.495 0.000 22.596) 23.255 3.814 ( -0.305 0.000 12.796) 12.799 4.053 ( 9.492 0.000 1.850) 9.671 4.372 ( 0.271 0.000 -5.783) 5.789 4.399 ( 5.683 0.000 1.119) 5.792 4.679 ( -0.373 0.000 -1.760) 1.799 4.882 ( 0.476 0.000 -7.506) 7.521 5.001 ( 1.647 0.000 10.833) 10.958 5.101 ( -4.207 0.000 3.859) 5.709 5.156 ( 1.038 0.000 -6.515) 6.598 5.350 ( -2.626 0.000 -8.828) 9.210 5.420 ( 4.645 0.000 0.072) 4.645 5.432 ( -1.403 0.000 -2.847) 3.174 5.540 ( 3.473 0.000 10.958) 11.495 5.751 ( -1.930 0.000 3.251) 3.780 5.886 ( -6.906 0.000 -5.778) 9.004 5.987 ( -1.099 0.000 6.137) 6.235 6.001 ( -3.735 0.000 -3.164) 4.895 6.103 ( 2.009 0.000 11.798) 11.968 6.193 ( 17.729 0.000 -10.413) 20.561 6.299 ( 5.072 0.000 15.487) 16.296 6.537 ( -9.820 0.000 1.200) 9.893 6.811 ( 2.704 0.000 6.965) 7.471 7.131 ( -4.705 0.000 -2.534) 5.344 7.356 ( 0.976 0.000 4.340) 4.448 7.383 ( -3.391 0.000 4.480) 5.619 7.633 ( -4.118 0.000 11.461) 12.178 7.743 ( -2.336 0.000 -9.865) 10.138 7.984 ( 0.225 0.000 5.579) 5.584 8.023 ( 2.645 0.000 1.845) 3.225 8.059 ( 2.536 0.000 -0.061) 2.537 8.094 ( 3.786 0.000 1.638) 4.125 8.348 ( 1.338 0.000 -5.282) 5.449 8.465 ( -1.301 0.000 -9.737) 9.823 9.764 ( 2.995 0.000 -19.708) 19.934 10.542 ( -10.981 0.000 -16.822) 20.089 17.002 ( 1.067 0.000 0.522) 1.188 17.042 ( 3.628 0.000 -2.163) 4.224 17.241 ( -1.443 0.000 4.442) 4.670 17.269 ( -0.314 0.000 1.000) 1.048 17.371 ( -1.534 0.000 4.117) 4.394 17.391 ( -0.592 0.000 7.970) 7.992 17.406 ( -0.644 0.000 3.052) 3.119 17.661 ( -2.121 0.000 -0.830) 2.278 21.853 ( 1.596 0.000 -0.602) 1.706 21.906 ( 2.830 0.000 -0.285) 2.845 21.917 ( 0.006 0.000 -0.649) 0.649 22.031 ( 0.298 0.000 -1.599) 1.626 27.907 ( 0.748 0.000 -1.596) 1.762 27.921 ( -0.190 0.000 -0.453) 0.491 27.927 ( 0.796 0.000 -0.342) 0.867 28.310 ( -3.728 0.000 -6.171) 7.210 35.337 ( -4.204 0.000 -1.480) 4.457 35.524 ( -3.037 0.000 -1.996) 3.634 35.540 ( 4.906 0.000 6.650) 8.264 35.641 ( 2.120 0.000 4.924) 5.361 35.707 ( 2.662 0.000 3.290) 4.232 35.810 ( 6.949 0.000 -4.305) 8.174 38.938 ( -39.389 0.000 23.569) 45.902 39.099 ( -14.342 0.000 -3.083) 14.669 ======================= Grid point 72 (27/60) ======================= q-point: ( 0.29 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( 2.713 0.000 11.202) 11.525 1.581 ( 10.156 0.000 4.231) 11.002 1.762 ( 0.880 0.000 23.850) 23.866 1.832 ( -0.295 0.000 -3.988) 3.999 1.956 ( -1.074 0.000 -5.718) 5.818 2.240 ( -14.102 0.000 8.687) 16.563 2.795 ( 19.040 0.000 2.417) 19.193 2.848 ( 19.619 0.000 2.681) 19.801 2.917 ( 2.791 0.000 35.823) 35.932 3.014 ( 5.775 0.000 14.428) 15.541 3.578 ( 4.148 0.000 8.316) 9.294 3.580 ( -0.713 0.000 0.560) 0.907 3.806 ( 0.044 0.000 14.989) 14.990 3.870 ( 5.318 0.000 15.986) 16.847 4.274 ( 9.960 0.000 2.345) 10.232 4.384 ( 1.404 0.000 -4.025) 4.263 4.534 ( 6.675 0.000 -0.309) 6.682 4.672 ( -0.129 0.000 -2.009) 2.014 4.882 ( -0.544 0.000 -1.680) 1.766 5.012 ( -1.425 0.000 4.230) 4.463 5.046 ( -0.348 0.000 -6.024) 6.034 5.158 ( -0.741 0.000 -5.493) 5.543 5.356 ( 2.326 0.000 -4.610) 5.164 5.406 ( -1.004 0.000 0.658) 1.201 5.504 ( 1.801 0.000 2.771) 3.305 5.596 ( -1.906 0.000 10.633) 10.802 5.660 ( -3.909 0.000 -0.127) 3.911 5.677 ( -10.394 0.000 -8.999) 13.749 5.865 ( -8.061 0.000 2.244) 8.368 5.924 ( -6.173 0.000 3.190) 6.948 6.080 ( -2.856 0.000 12.075) 12.408 6.316 ( -9.716 0.000 2.518) 10.037 6.447 ( 7.884 0.000 15.317) 17.227 6.564 ( 12.984 0.000 -6.122) 14.355 6.855 ( 2.850 0.000 4.189) 5.067 7.066 ( 0.314 0.000 -1.816) 1.843 7.363 ( 0.665 0.000 6.529) 6.563 7.385 ( 1.524 0.000 2.619) 3.031 7.578 ( -0.858 0.000 10.645) 10.679 7.675 ( -3.700 0.000 -4.257) 5.640 7.991 ( 0.375 0.000 4.194) 4.211 8.058 ( 0.517 0.000 2.586) 2.637 8.107 ( 2.510 0.000 2.582) 3.601 8.188 ( 4.715 0.000 -5.563) 7.292 8.371 ( 0.466 0.000 -5.949) 5.968 8.403 ( -4.733 0.000 -3.618) 5.957 9.848 ( 4.788 0.000 -20.893) 21.435 10.296 ( -11.126 0.000 -18.495) 21.584 17.033 ( 1.849 0.000 0.249) 1.865 17.120 ( 2.756 0.000 -1.117) 2.973 17.205 ( -1.206 0.000 0.599) 1.347 17.259 ( -0.609 0.000 1.030) 1.197 17.359 ( 0.513 0.000 7.956) 7.972 17.375 ( -0.777 0.000 7.602) 7.641 17.388 ( -0.710 0.000 1.295) 1.477 17.597 ( -3.827 0.000 -0.586) 3.871 21.877 ( 0.952 0.000 -0.330) 1.007 21.916 ( -0.172 0.000 -0.535) 0.562 21.976 ( 3.089 0.000 -2.568) 4.017 22.038 ( 0.316 0.000 -1.773) 1.801 27.913 ( -0.009 0.000 -2.462) 2.462 27.916 ( -0.251 0.000 -0.380) 0.455 27.968 ( 2.868 0.000 -0.222) 2.876 28.220 ( -4.556 0.000 -5.368) 7.040 35.282 ( -0.795 0.000 -1.942) 2.098 35.449 ( -3.914 0.000 -2.355) 4.568 35.652 ( 4.873 0.000 9.342) 10.537 35.695 ( 2.398 0.000 7.642) 8.009 35.782 ( 4.862 0.000 3.933) 6.253 35.950 ( 5.532 0.000 -3.377) 6.481 38.201 ( -25.561 0.000 31.991) 40.949 38.697 ( -22.666 0.000 -0.623) 22.674 ======================= Grid point 73 (28/60) ======================= q-point: ( 0.43 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 6.879 0.000 9.166) 11.460 1.606 ( -5.891 0.000 0.300) 5.899 1.763 ( -0.469 0.000 12.527) 12.536 1.784 ( -3.328 0.000 10.782) 11.284 1.967 ( 1.989 0.000 2.721) 3.371 2.028 ( -4.693 0.000 6.386) 7.925 2.881 ( 0.255 0.000 30.060) 30.061 2.894 ( -1.083 0.000 24.159) 24.183 3.250 ( 12.434 0.000 4.117) 13.098 3.334 ( 5.345 0.000 3.839) 6.581 3.656 ( 7.532 0.000 -4.761) 8.910 3.691 ( 4.726 0.000 -1.772) 5.047 3.857 ( 5.949 0.000 16.752) 17.777 3.928 ( 1.115 0.000 17.836) 17.871 4.411 ( 2.648 0.000 2.601) 3.711 4.420 ( 1.031 0.000 -0.103) 1.036 4.654 ( 3.666 0.000 -3.467) 5.045 4.676 ( 0.396 0.000 -2.833) 2.860 4.887 ( 1.694 0.000 0.521) 1.772 4.945 ( -3.834 0.000 -1.539) 4.131 5.080 ( 3.219 0.000 -8.357) 8.956 5.142 ( -1.060 0.000 -4.277) 4.407 5.271 ( -8.393 0.000 0.149) 8.395 5.314 ( -10.572 0.000 4.684) 11.563 5.460 ( -0.413 0.000 -3.794) 3.816 5.493 ( -0.279 0.000 -2.020) 2.040 5.609 ( 0.760 0.000 -7.870) 7.906 5.657 ( -1.408 0.000 0.845) 1.642 5.744 ( -1.282 0.000 10.638) 10.715 5.784 ( -4.656 0.000 7.376) 8.722 6.062 ( 1.361 0.000 10.015) 10.107 6.143 ( -6.342 0.000 5.674) 8.510 6.592 ( 5.692 0.000 14.465) 15.544 6.672 ( -1.219 0.000 10.363) 10.434 6.984 ( 7.884 0.000 -5.892) 9.842 7.088 ( -0.931 0.000 -3.707) 3.822 7.382 ( 0.985 0.000 5.320) 5.411 7.400 ( -0.310 0.000 2.727) 2.745 7.587 ( 1.096 0.000 8.788) 8.856 7.613 ( -1.803 0.000 2.557) 3.129 8.009 ( 1.492 0.000 3.135) 3.472 8.046 ( -1.530 0.000 2.855) 3.239 8.173 ( 3.982 0.000 3.041) 5.010 8.281 ( -6.175 0.000 1.508) 6.357 8.285 ( 4.293 0.000 -7.238) 8.415 8.355 ( -2.150 0.000 -7.046) 7.367 9.959 ( 5.816 0.000 -22.433) 23.175 10.098 ( -7.820 0.000 -21.971) 23.321 17.076 ( 2.166 0.000 0.082) 2.167 17.119 ( -1.826 0.000 0.420) 1.873 17.218 ( 1.493 0.000 -0.466) 1.564 17.243 ( -0.908 0.000 0.805) 1.213 17.363 ( -0.348 0.000 7.318) 7.326 17.363 ( -0.315 0.000 8.103) 8.109 17.416 ( 3.562 0.000 0.149) 3.565 17.507 ( -4.638 0.000 -0.131) 4.640 21.896 ( 0.783 0.000 -0.278) 0.831 21.909 ( -0.492 0.000 -0.383) 0.623 22.023 ( 1.455 0.000 -2.692) 3.060 22.040 ( -0.227 0.000 -2.180) 2.192 27.912 ( -0.042 0.000 -1.594) 1.594 27.912 ( -0.103 0.000 -0.783) 0.790 28.040 ( 3.849 0.000 -2.131) 4.400 28.126 ( -4.344 0.000 -4.047) 5.937 35.301 ( 2.310 0.000 -2.593) 3.473 35.367 ( -3.747 0.000 -2.718) 4.629 35.721 ( 1.657 0.000 9.894) 10.032 35.728 ( 0.752 0.000 8.941) 8.973 35.905 ( 6.227 0.000 6.026) 8.666 35.999 ( -1.534 0.000 3.102) 3.460 37.960 ( 2.406 0.000 17.945) 18.105 38.225 ( -20.183 0.000 5.122) 20.823 ======================= Grid point 77 (29/60) ======================= q-point: ( 0.00 0.20 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 0.000 12.013 11.374) 16.543 1.317 ( 0.000 5.063 7.993) 9.461 1.662 ( 0.000 -11.221 -8.910) 14.329 1.898 ( 0.000 -7.613 -10.834) 13.242 1.949 ( 0.000 18.030 15.308) 23.652 2.208 ( 0.000 10.597 8.468) 13.565 2.225 ( 0.000 4.369 -3.180) 5.404 3.056 ( 0.000 11.420 29.028) 31.193 3.105 ( 0.000 -1.002 3.398) 3.543 3.170 ( 0.000 -3.419 9.629) 10.219 3.270 ( 0.000 4.316 12.298) 13.033 3.707 ( 0.000 5.174 13.466) 14.425 3.777 ( 0.000 9.609 18.515) 20.860 3.869 ( 0.000 6.086 19.023) 19.972 3.897 ( 0.000 -4.042 5.441) 6.778 4.050 ( 0.000 -14.821 1.370) 14.884 4.428 ( 0.000 -4.618 1.271) 4.790 4.724 ( 0.000 3.118 -4.069) 5.127 4.817 ( 0.000 -3.854 -10.624) 11.301 4.922 ( 0.000 -1.146 10.208) 10.272 5.117 ( 0.000 -1.905 -8.201) 8.419 5.217 ( 0.000 -2.258 -5.305) 5.765 5.293 ( 0.000 2.546 9.741) 10.068 5.391 ( 0.000 -1.566 -7.372) 7.536 5.492 ( 0.000 3.094 -2.428) 3.933 5.619 ( 0.000 6.146 4.426) 7.574 5.775 ( 0.000 0.594 -0.550) 0.809 5.817 ( 0.000 -12.464 9.398) 15.610 5.891 ( 0.000 -1.773 2.181) 2.811 5.966 ( 0.000 -1.496 7.431) 7.580 6.035 ( 0.000 -2.223 2.298) 3.197 6.234 ( 0.000 8.242 -6.569) 10.540 6.330 ( 0.000 6.699 10.272) 12.263 6.481 ( 0.000 -9.862 -4.815) 10.975 6.779 ( 0.000 4.382 11.493) 12.300 7.114 ( 0.000 -9.793 4.504) 10.780 7.296 ( 0.000 -3.314 2.562) 4.189 7.508 ( 0.000 5.325 0.056) 5.326 7.686 ( 0.000 -14.250 -14.121) 20.062 7.807 ( 0.000 8.609 13.285) 15.830 7.872 ( 0.000 -0.656 0.941) 1.147 7.987 ( 0.000 -2.948 0.547) 2.999 8.022 ( 0.000 1.579 6.814) 6.995 8.065 ( 0.000 2.222 2.712) 3.506 8.381 ( 0.000 2.155 -2.356) 3.193 8.443 ( 0.000 -2.235 -9.214) 9.481 9.847 ( 0.000 9.989 -20.789) 23.064 10.609 ( 0.000 -6.472 -20.054) 21.073 17.021 ( 0.000 1.942 -1.222) 2.294 17.031 ( 0.000 3.574 -0.144) 3.577 17.196 ( 0.000 -3.074 0.671) 3.147 17.307 ( 0.000 1.403 5.582) 5.756 17.314 ( 0.000 -4.001 1.987) 4.468 17.438 ( 0.000 2.370 5.542) 6.028 17.463 ( 0.000 2.218 5.084) 5.547 17.622 ( 0.000 -5.301 0.571) 5.332 21.829 ( 0.000 0.391 0.632) 0.743 21.871 ( 0.000 -0.656 0.714) 0.969 21.931 ( 0.000 1.131 -0.802) 1.387 22.017 ( 0.000 -0.894 -1.478) 1.728 27.901 ( 0.000 0.444 0.123) 0.461 27.915 ( 0.000 -0.051 -2.415) 2.416 27.976 ( 0.000 4.143 -0.527) 4.177 28.318 ( 0.000 -3.286 -6.282) 7.090 35.118 ( 0.000 -8.970 -2.154) 9.225 35.414 ( 0.000 -7.703 -1.102) 7.781 35.579 ( 0.000 -0.218 4.532) 4.537 35.627 ( 0.000 0.587 4.728) 4.764 35.889 ( 0.000 8.840 3.221) 9.409 35.940 ( 0.000 15.794 -1.921) 15.910 39.230 ( 0.000 -2.044 -3.947) 4.445 39.343 ( 0.000 -7.931 3.656) 8.734 ======================= Grid point 78 (30/60) ======================= q-point: ( 0.14 0.20 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 24.707 4.561 9.887) 27.000 1.372 ( 3.714 5.329 6.611) 9.268 1.731 ( 3.881 -7.793 -7.195) 11.295 1.864 ( -2.992 -1.986 1.940) 4.081 2.010 ( 3.615 13.770 12.336) 18.838 2.308 ( 11.228 2.503 -1.848) 11.651 2.368 ( 15.104 4.007 -3.146) 15.940 2.738 ( -17.239 3.041 8.197) 19.329 3.094 ( -5.127 -0.840 15.765) 16.599 3.119 ( -3.141 9.435 28.210) 29.912 3.458 ( 8.935 0.220 4.337) 9.934 3.673 ( -3.367 5.161 5.005) 7.939 3.778 ( 4.268 6.917 25.686) 26.941 3.808 ( -1.952 -1.898 13.918) 14.182 4.066 ( 10.621 2.781 8.219) 13.714 4.163 ( 7.939 -10.283 1.649) 13.095 4.466 ( 3.185 -3.871 0.052) 5.013 4.714 ( -0.910 3.326 -4.340) 5.543 4.834 ( 1.722 -3.954 -9.293) 10.245 4.911 ( -1.569 -1.702 7.749) 8.088 5.124 ( 0.293 -1.984 -7.157) 7.432 5.201 ( -1.412 2.792 0.346) 3.148 5.266 ( 0.051 -4.793 0.199) 4.798 5.364 ( -2.722 1.955 -6.064) 6.928 5.496 ( -0.070 -2.935 -0.977) 3.094 5.648 ( 0.266 3.189 11.803) 12.229 5.720 ( -0.153 -0.147 0.189) 0.284 5.866 ( -2.806 -2.619 0.918) 3.947 5.930 ( -1.629 -5.061 5.425) 7.596 5.984 ( -0.048 1.800 1.108) 2.114 6.102 ( 10.443 -5.695 5.964) 13.307 6.251 ( 2.244 9.553 -3.944) 10.576 6.370 ( 2.449 -0.040 4.436) 5.068 6.403 ( -4.005 -2.360 -0.529) 4.679 6.799 ( 1.236 2.118 10.369) 10.654 7.103 ( -1.778 -8.035 2.492) 8.598 7.263 ( -5.111 -3.009 1.067) 6.026 7.351 ( -4.879 -6.108 3.152) 8.429 7.635 ( -3.044 0.612 4.566) 5.522 7.802 ( -2.641 2.312 -2.168) 4.125 7.943 ( 3.697 -1.278 3.873) 5.505 8.028 ( 1.484 -1.994 4.972) 5.559 8.068 ( 6.070 3.395 1.278) 7.072 8.130 ( 4.855 3.162 -0.606) 5.826 8.394 ( 1.094 2.210 -2.627) 3.603 8.459 ( 1.134 -0.033 -10.439) 10.500 9.828 ( -1.432 6.390 -20.309) 21.339 10.485 ( -10.547 -5.793 -17.942) 21.604 17.007 ( -0.081 0.546 -1.295) 1.407 17.076 ( 2.636 3.120 -0.247) 4.092 17.188 ( -0.604 -2.942 -0.065) 3.004 17.296 ( -0.580 -0.199 4.448) 4.490 17.326 ( 0.404 -1.782 2.193) 2.854 17.394 ( -2.242 1.667 4.228) 5.067 17.455 ( -1.331 2.075 7.197) 7.607 17.632 ( 0.276 -2.943 1.142) 3.169 21.852 ( 1.469 -0.031 -0.275) 1.495 21.887 ( 1.479 -1.021 0.213) 1.810 21.938 ( 0.826 1.208 -0.883) 1.709 22.021 ( 0.314 -0.875 -1.490) 1.756 27.908 ( 0.553 0.210 -0.466) 0.753 27.917 ( 0.139 0.130 -2.471) 2.478 27.978 ( 0.283 3.830 -0.259) 3.849 28.280 ( -3.277 -2.792 -5.785) 7.211 35.136 ( 1.918 -6.328 -2.697) 7.141 35.474 ( 4.726 -6.562 0.286) 8.092 35.603 ( 2.158 -1.129 4.644) 5.244 35.648 ( 1.900 0.412 5.813) 6.129 35.845 ( -2.283 13.226 -1.565) 13.512 35.976 ( 2.078 9.638 1.255) 9.939 38.912 ( -33.343 -1.403 16.471) 37.216 39.072 ( -15.669 -2.741 -2.102) 16.046 ======================= Grid point 79 (31/60) ======================= q-point: ( 0.29 0.20 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 1.814 6.025 7.499) 9.789 1.503 ( 6.733 -3.019 6.264) 9.679 1.782 ( 0.108 -5.936 -5.097) 7.825 1.792 ( -2.377 -1.786 7.889) 8.430 2.051 ( 1.049 12.909 10.128) 16.441 2.345 ( -13.014 7.477 8.611) 17.304 2.719 ( 18.516 -4.314 0.789) 19.028 2.817 ( 18.295 -1.591 3.773) 18.748 3.015 ( 0.078 1.059 15.962) 15.997 3.086 ( 4.520 5.701 18.158) 19.561 3.560 ( 2.320 -0.021 11.185) 11.423 3.643 ( 1.958 8.101 10.688) 13.554 3.805 ( 2.053 -0.034 12.427) 12.595 3.913 ( 5.945 4.050 14.460) 16.151 4.281 ( 8.774 1.140 5.232) 10.279 4.313 ( 5.690 -5.282 1.207) 7.857 4.562 ( 6.594 -2.906 0.286) 7.212 4.697 ( -0.380 3.698 -4.590) 5.907 4.844 ( -3.485 -0.539 -0.840) 3.625 4.891 ( 2.379 -5.668 -3.071) 6.872 5.122 ( -0.643 0.097 -3.456) 3.517 5.160 ( -2.625 0.121 -6.937) 7.418 5.302 ( -2.155 -0.689 0.973) 2.463 5.321 ( 3.680 -4.279 -1.024) 5.735 5.464 ( -3.450 -11.287 1.531) 11.901 5.610 ( -5.019 -0.742 6.411) 8.176 5.712 ( -1.672 5.687 -6.367) 8.699 5.736 ( -7.669 6.087 1.675) 9.933 5.835 ( -7.570 -3.293 5.036) 9.670 5.936 ( -2.952 0.914 3.069) 4.355 6.109 ( -7.080 3.375 5.278) 9.454 6.232 ( -6.455 -7.201 2.964) 10.115 6.429 ( 9.427 -0.304 12.250) 15.460 6.592 ( 11.962 4.311 -0.684) 12.733 6.824 ( 2.211 -0.846 6.018) 6.466 7.051 ( 0.009 -3.454 -0.714) 3.527 7.224 ( 1.601 -8.173 6.295) 10.439 7.319 ( -0.998 -8.061 4.943) 9.509 7.600 ( 0.002 3.208 5.798) 6.626 7.739 ( -3.147 3.473 -0.588) 4.723 8.002 ( 2.367 -0.580 5.554) 6.065 8.074 ( 2.499 -3.363 3.557) 5.496 8.135 ( 1.416 6.090 3.039) 6.952 8.238 ( 3.104 5.399 -3.500) 7.144 8.420 ( 1.282 3.772 -5.550) 6.832 8.474 ( 0.201 5.175 -13.431) 14.395 9.811 ( 0.434 -1.723 -19.700) 19.780 10.234 ( -12.112 -6.165 -16.769) 21.585 17.017 ( 0.950 -1.255 -1.758) 2.360 17.105 ( -0.457 -1.283 -0.089) 1.365 17.191 ( 1.377 -0.042 -1.036) 1.724 17.282 ( -0.914 1.219 2.722) 3.119 17.318 ( -0.523 -2.114 3.072) 3.766 17.383 ( -0.058 0.460 0.639) 0.790 17.425 ( -0.143 2.879 10.738) 11.119 17.615 ( -1.901 0.354 2.333) 3.030 21.876 ( 0.980 -0.046 -0.267) 1.017 21.908 ( 0.309 -0.711 -0.541) 0.945 21.975 ( 2.343 0.110 -1.770) 2.938 22.028 ( 0.341 -0.818 -1.584) 1.815 27.917 ( 0.138 0.195 -1.144) 1.169 27.919 ( -0.019 0.400 -2.299) 2.333 27.998 ( 1.805 2.565 -0.636) 3.201 28.200 ( -3.987 -1.816 -4.977) 6.630 35.205 ( 4.692 -1.096 -3.625) 6.030 35.537 ( -0.558 -0.171 0.701) 0.912 35.657 ( 2.834 -0.740 7.508) 8.059 35.695 ( 2.204 0.234 7.480) 7.802 35.852 ( 3.769 9.073 -2.877) 10.238 36.016 ( 1.712 4.494 1.406) 5.010 38.234 ( -25.853 3.295 26.115) 36.894 38.648 ( -23.330 -4.528 0.586) 23.772 ======================= Grid point 80 (32/60) ======================= q-point: ( 0.43 0.20 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( 2.671 2.280 7.546) 8.323 1.532 ( -2.190 -3.344 4.314) 5.881 1.735 ( -1.000 -3.746 6.159) 7.277 1.760 ( -2.832 -3.396 3.054) 5.374 2.079 ( 1.940 10.821 8.428) 13.852 2.146 ( -5.318 9.698 8.178) 13.755 2.889 ( 0.876 -3.050 16.216) 16.523 2.905 ( -0.904 -1.897 19.052) 19.168 3.206 ( 10.184 0.388 9.940) 14.236 3.290 ( 3.141 -1.470 8.932) 9.582 3.677 ( 9.127 0.929 3.893) 9.967 3.747 ( 3.961 3.793 6.692) 8.652 3.902 ( 7.260 4.501 10.583) 13.601 3.981 ( 0.830 4.419 12.916) 13.676 4.394 ( 1.907 -2.152 1.863) 3.426 4.396 ( 2.073 -1.474 3.604) 4.411 4.702 ( 1.504 2.582 -3.637) 4.707 4.721 ( 2.886 5.396 -5.247) 8.060 4.792 ( 3.168 -6.772 3.217) 8.139 4.912 ( -2.210 -4.630 1.730) 5.414 5.092 ( -0.050 0.291 -10.795) 10.799 5.129 ( -0.942 -1.541 -7.201) 7.424 5.230 ( -4.780 -1.125 0.602) 4.947 5.265 ( -9.211 -3.596 -0.069) 9.888 5.436 ( -0.065 -3.698 -2.412) 4.416 5.489 ( -4.198 -0.565 -0.339) 4.249 5.556 ( -0.953 -4.261 1.937) 4.776 5.662 ( -6.519 -3.853 4.638) 8.880 5.754 ( 2.690 5.377 1.792) 6.273 5.848 ( -5.537 4.832 2.099) 7.643 6.044 ( 1.606 -0.493 7.760) 7.940 6.115 ( -4.580 -2.573 6.800) 8.593 6.594 ( 6.305 0.718 14.493) 15.822 6.687 ( -1.997 2.400 12.876) 13.249 6.967 ( 9.186 -1.387 -3.568) 9.952 7.081 ( -0.437 -1.685 -1.633) 2.387 7.261 ( 1.395 -8.216 6.545) 10.596 7.290 ( -1.433 -9.004 5.325) 10.559 7.625 ( 1.988 3.618 4.181) 5.876 7.676 ( -2.816 3.974 2.313) 5.392 8.056 ( 2.794 -0.952 6.340) 6.994 8.099 ( -0.697 -2.733 4.957) 5.703 8.170 ( 2.444 6.499 2.022) 7.232 8.232 ( -2.818 6.483 1.599) 7.248 8.448 ( 1.413 7.657 -12.252) 14.517 8.471 ( -0.588 8.310 -15.232) 17.361 9.864 ( 4.774 -7.552 -19.421) 21.377 10.010 ( -9.003 -7.974 -18.264) 21.869 17.043 ( 1.499 -2.450 -1.897) 3.442 17.077 ( -1.669 -2.930 -1.371) 3.640 17.226 ( 1.628 0.881 0.137) 1.856 17.257 ( -1.359 1.270 0.971) 2.098 17.322 ( 0.862 -1.830 4.661) 5.081 17.352 ( -1.851 -0.960 3.897) 4.420 17.477 ( 3.747 3.883 5.877) 7.978 17.556 ( -3.550 2.754 3.657) 5.793 21.894 ( 0.741 -0.075 -0.303) 0.804 21.906 ( -0.374 -0.249 -0.431) 0.623 22.016 ( 1.348 -0.578 -2.091) 2.554 22.031 ( -0.206 -0.737 -1.831) 1.985 27.917 ( -0.041 0.369 -1.179) 1.236 27.917 ( -0.097 0.438 -1.785) 1.840 28.050 ( 3.031 0.920 -2.338) 3.937 28.120 ( -3.608 -0.564 -3.925) 5.361 35.324 ( 6.388 3.501 -3.803) 8.217 35.457 ( -5.831 5.108 -2.454) 8.131 35.711 ( 1.927 -0.561 9.431) 9.642 35.727 ( 0.520 -0.178 9.119) 9.135 35.958 ( 5.078 4.608 2.125) 7.179 36.030 ( -1.163 2.619 2.095) 3.550 37.952 ( -0.235 -0.324 17.621) 17.626 38.178 ( -19.241 -4.250 6.598) 20.780 ======================= Grid point 84 (33/60) ======================= q-point: ( 0.00 0.40 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( 0.000 13.643 6.569) 15.142 1.334 ( 0.000 -9.361 6.269) 11.266 1.533 ( 0.000 5.222 -7.555) 9.184 1.716 ( 0.000 -9.305 -8.108) 12.342 2.220 ( 0.000 5.745 -4.439) 7.260 2.276 ( 0.000 0.036 -2.283) 2.283 2.567 ( 0.000 21.598 21.392) 30.399 2.976 ( 0.000 -14.937 13.058) 19.840 3.138 ( 0.000 4.043 2.316) 4.659 3.236 ( 0.000 -2.557 6.752) 7.220 3.369 ( 0.000 13.190 5.369) 14.241 3.686 ( 0.000 -14.532 5.689) 15.606 3.785 ( 0.000 2.800 6.392) 6.979 3.856 ( 0.000 -4.184 6.767) 7.956 3.993 ( 0.000 9.481 18.142) 20.470 4.222 ( 0.000 -11.741 14.206) 18.430 4.340 ( 0.000 34.749 29.981) 45.895 4.760 ( 0.000 -0.074 -10.251) 10.251 4.765 ( 0.000 -0.679 -12.162) 12.180 4.970 ( 0.000 3.294 -0.472) 3.328 5.059 ( 0.000 -3.478 -5.399) 6.422 5.089 ( 0.000 -24.461 5.312) 25.031 5.215 ( 0.000 -1.180 -0.665) 1.354 5.310 ( 0.000 -5.779 -5.998) 8.329 5.568 ( 0.000 3.378 2.138) 3.997 5.581 ( 0.000 -0.302 18.605) 18.608 5.696 ( 0.000 0.886 -1.502) 1.744 5.734 ( 0.000 -3.430 -0.203) 3.436 5.882 ( 0.000 1.205 4.358) 4.521 5.931 ( 0.000 -2.653 9.387) 9.755 6.069 ( 0.000 5.297 -3.209) 6.193 6.189 ( 0.000 -5.585 -4.080) 6.916 6.500 ( 0.000 8.659 7.825) 11.671 6.589 ( 0.000 6.354 -4.144) 7.586 6.892 ( 0.000 5.206 7.932) 9.488 6.923 ( 0.000 -3.393 0.431) 3.421 7.169 ( 0.000 -5.324 5.280) 7.498 7.303 ( 0.000 -17.441 -9.231) 19.733 7.659 ( 0.000 7.456 -1.313) 7.571 7.805 ( 0.000 -5.852 -0.067) 5.852 7.979 ( 0.000 5.727 10.790) 12.215 7.994 ( 0.000 1.821 -0.114) 1.825 8.041 ( 0.000 0.579 3.059) 3.114 8.083 ( 0.000 -1.022 5.710) 5.801 8.400 ( 0.000 0.106 -0.326) 0.342 8.407 ( 0.000 -0.913 -3.110) 3.241 10.112 ( 0.000 13.857 -22.318) 26.270 10.402 ( 0.000 -12.376 -21.932) 25.183 17.074 ( 0.000 2.797 -0.325) 2.815 17.123 ( 0.000 2.520 0.385) 2.550 17.139 ( 0.000 -0.281 -3.062) 3.075 17.228 ( 0.000 -4.207 -1.418) 4.440 17.352 ( 0.000 3.393 5.959) 6.858 17.455 ( 0.000 -4.845 2.587) 5.492 17.488 ( 0.000 1.932 6.323) 6.611 17.517 ( 0.000 -1.747 6.844) 7.063 21.840 ( 0.000 0.656 0.662) 0.932 21.855 ( 0.000 -0.741 0.687) 1.011 21.960 ( 0.000 1.478 -1.042) 1.809 21.992 ( 0.000 -1.423 -1.278) 1.912 27.910 ( 0.000 0.320 -0.353) 0.476 27.914 ( 0.000 -0.096 -1.451) 1.454 28.090 ( 0.000 6.134 -2.620) 6.671 28.220 ( 0.000 -5.647 -4.906) 7.481 35.075 ( 0.000 3.692 -5.307) 6.465 35.221 ( 0.000 -8.924 -5.635) 10.555 35.610 ( 0.000 1.774 6.820) 7.047 35.633 ( 0.000 -0.283 6.206) 6.213 36.058 ( 0.000 6.406 5.997) 8.775 36.122 ( 0.000 1.668 4.048) 4.379 39.189 ( 0.000 -1.191 -3.313) 3.520 39.209 ( 0.000 -3.621 -0.043) 3.621 ======================= Grid point 85 (34/60) ======================= q-point: ( 0.14 0.40 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( 16.078 8.978 6.015) 19.373 1.486 ( 8.697 -1.287 8.825) 12.457 1.562 ( 3.535 -0.520 -8.379) 9.109 1.721 ( 0.321 -8.549 -3.779) 9.352 2.307 ( 9.002 5.318 -2.282) 10.702 2.353 ( 7.824 -0.085 -1.608) 7.989 2.534 ( -1.895 16.909 16.232) 23.516 2.834 ( -12.060 -2.626 1.639) 12.451 3.006 ( -4.508 -0.559 15.609) 16.256 3.140 ( -6.669 -6.277 7.316) 11.722 3.537 ( 7.350 6.880 6.972) 12.246 3.704 ( 1.250 -7.171 9.665) 12.100 3.822 ( 4.849 6.713 7.287) 11.031 3.951 ( 7.223 -4.619 8.175) 11.846 4.061 ( 5.100 8.186 12.866) 16.080 4.259 ( 2.578 -5.223 13.171) 14.401 4.347 ( 2.318 20.609 23.394) 31.263 4.750 ( -0.517 -3.695 -8.448) 9.235 4.774 ( 0.448 1.626 -7.944) 8.121 4.972 ( -0.460 5.129 -3.484) 6.218 5.026 ( -3.396 -20.187 2.686) 20.646 5.076 ( 0.168 -7.557 -4.929) 9.024 5.204 ( 0.201 1.168 -1.837) 2.186 5.296 ( -1.277 -6.429 -4.061) 7.711 5.472 ( -4.599 5.883 5.482) 9.264 5.595 ( -1.748 -4.469 11.975) 12.901 5.776 ( 4.086 0.530 -2.207) 4.674 5.800 ( 3.153 -1.317 0.700) 3.488 5.898 ( 0.747 2.495 5.001) 5.639 5.979 ( 2.498 -4.259 5.187) 7.161 6.083 ( 2.787 5.657 1.028) 6.389 6.209 ( 1.566 -5.915 -1.758) 6.366 6.494 ( -1.435 9.662 4.894) 10.925 6.575 ( -0.091 6.667 -2.601) 7.157 6.884 ( -0.842 4.098 7.666) 8.733 6.911 ( -0.482 -5.331 1.462) 5.549 7.137 ( -5.161 -6.950 2.447) 8.996 7.165 ( -5.452 -9.562 1.110) 11.063 7.685 ( 0.530 3.980 0.837) 4.101 7.776 ( -0.636 -3.835 0.550) 3.926 7.951 ( 0.808 1.443 4.767) 5.045 7.988 ( -1.166 -1.889 6.422) 6.795 8.158 ( 7.970 3.701 2.381) 9.104 8.186 ( 6.052 1.184 1.704) 6.398 8.426 ( 2.900 1.505 -4.064) 5.215 8.457 ( 4.159 -0.863 -7.713) 8.805 10.031 ( -7.250 11.856 -20.513) 24.778 10.293 ( -9.662 -11.579 -19.441) 24.604 17.039 ( -1.928 2.521 -2.315) 3.929 17.102 ( -2.128 -2.660 -0.864) 3.514 17.173 ( 2.399 2.919 -1.381) 4.023 17.239 ( 0.812 -3.089 0.605) 3.250 17.361 ( 0.325 3.141 3.600) 4.789 17.414 ( -2.094 -0.635 2.224) 3.120 17.492 ( -0.600 1.583 8.502) 8.669 17.547 ( 2.296 -4.011 6.520) 7.992 21.855 ( 1.150 0.373 0.210) 1.227 21.867 ( 1.068 -0.757 0.408) 1.371 21.966 ( 0.594 1.397 -1.044) 1.842 21.996 ( 0.398 -1.364 -1.256) 1.896 27.915 ( 0.390 0.310 -0.880) 1.012 27.919 ( 0.353 -0.061 -1.799) 1.835 28.080 ( -0.779 5.466 -2.335) 5.995 28.195 ( -2.143 -4.939 -4.498) 7.016 35.129 ( 5.010 4.687 -5.575) 8.840 35.287 ( 5.834 -9.093 -5.520) 12.132 35.626 ( 1.536 1.690 7.510) 7.849 35.650 ( 1.605 -0.451 7.124) 7.316 36.048 ( -0.831 6.438 3.845) 7.545 36.109 ( -1.087 1.489 3.770) 4.196 38.916 ( -24.391 2.071 5.516) 25.093 38.990 ( -18.425 -4.305 -0.380) 18.925 ======================= Grid point 86 (35/60) ======================= q-point: ( 0.29 0.40 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( 2.717 3.693 1.556) 4.842 1.583 ( 0.921 6.591 6.674) 9.426 1.625 ( 0.419 -7.405 -2.688) 7.889 1.714 ( -1.436 -5.244 3.874) 6.676 2.393 ( -1.620 16.311 8.597) 18.509 2.507 ( -5.886 7.589 8.013) 12.508 2.624 ( 11.727 -5.502 2.824) 13.258 2.722 ( 3.244 -9.014 4.269) 10.488 3.017 ( 9.664 1.508 9.878) 13.901 3.090 ( 5.897 -3.664 7.118) 9.943 3.621 ( 2.675 5.513 15.072) 16.270 3.741 ( 2.194 -3.979 17.164) 17.755 3.959 ( 5.240 11.453 2.168) 12.780 4.034 ( 2.155 5.634 13.258) 14.566 4.215 ( 8.344 -0.412 6.047) 10.313 4.324 ( 3.393 -1.824 7.484) 8.417 4.454 ( 7.179 3.269 14.277) 16.311 4.741 ( -0.500 -11.098 4.301) 11.912 4.788 ( 1.220 4.555 -8.393) 9.627 4.934 ( -2.442 4.082 -3.036) 5.643 4.986 ( -0.065 -11.507 -9.620) 14.999 5.080 ( -0.146 -4.709 -9.331) 10.453 5.236 ( 2.334 -0.964 0.744) 2.633 5.265 ( -1.536 -3.800 -1.683) 4.431 5.385 ( -3.959 5.958 2.513) 7.582 5.530 ( -4.179 -6.624 7.793) 11.049 5.771 ( -6.445 1.129 -1.552) 6.725 5.780 ( -6.136 -0.544 0.847) 6.218 5.885 ( -1.423 5.591 1.263) 5.905 5.960 ( -2.747 -0.782 0.542) 2.907 6.111 ( -2.576 -0.646 7.415) 7.877 6.146 ( -7.510 -1.910 2.325) 8.091 6.523 ( 6.221 8.368 8.254) 13.299 6.663 ( 8.440 -1.012 2.958) 9.000 6.865 ( -0.506 4.358 6.856) 8.139 6.940 ( 3.441 -3.716 1.921) 5.416 7.072 ( 1.624 -5.103 3.799) 6.566 7.119 ( -1.664 -8.694 7.455) 11.573 7.694 ( 0.857 4.988 2.332) 5.572 7.773 ( -0.535 -1.117 -0.154) 1.248 7.976 ( 0.937 -1.059 7.055) 7.196 7.992 ( 1.261 -3.030 7.372) 8.070 8.265 ( 3.857 5.107 2.339) 6.814 8.320 ( 5.123 0.626 0.290) 5.169 8.518 ( 5.206 4.233 -14.772) 16.224 8.553 ( 4.304 1.313 -16.860) 17.450 9.849 ( -8.772 6.065 -16.245) 19.433 10.044 ( -12.862 -10.569 -14.776) 22.259 17.010 ( -0.754 1.045 -3.658) 3.878 17.056 ( -2.009 -2.800 -3.064) 4.612 17.217 ( 1.841 1.857 0.611) 2.685 17.258 ( 1.096 -2.008 2.386) 3.305 17.339 ( -2.058 2.358 1.283) 3.383 17.379 ( -1.990 -1.072 1.308) 2.612 17.501 ( 1.823 3.981 10.164) 11.067 17.583 ( 0.934 -3.201 7.010) 7.763 21.878 ( 0.987 0.307 -0.164) 1.046 21.890 ( 0.858 -0.794 -0.265) 1.199 21.985 ( 1.159 0.813 -1.147) 1.822 22.007 ( 0.541 -1.117 -1.236) 1.752 27.922 ( 0.255 0.272 -1.655) 1.696 27.925 ( 0.156 0.085 -2.221) 2.228 28.068 ( -0.222 3.697 -2.180) 4.298 28.145 ( -2.396 -3.279 -3.870) 5.610 35.270 ( 7.858 6.248 -5.684) 11.537 35.429 ( 6.405 -7.616 -4.376) 10.871 35.670 ( 2.374 1.332 9.293) 9.683 35.692 ( 2.088 -0.619 8.925) 9.187 36.036 ( 0.116 5.968 -1.457) 6.145 36.087 ( -0.712 1.091 2.284) 2.629 38.347 ( -25.896 7.047 13.993) 30.267 38.512 ( -24.766 -7.708 4.823) 26.383 ======================= Grid point 87 (36/60) ======================= q-point: ( 0.43 0.40 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( 0.417 2.744 3.661) 4.594 1.544 ( -2.378 4.118 5.435) 7.221 1.625 ( 0.401 -5.456 2.183) 5.890 1.660 ( -2.856 -5.308 3.184) 6.817 2.365 ( -0.269 14.316 5.750) 15.430 2.394 ( -3.299 12.182 4.930) 13.550 2.710 ( 0.128 -11.495 11.232) 16.072 2.722 ( -1.266 -12.538 12.653) 17.858 3.299 ( 10.316 4.809 9.141) 14.598 3.328 ( 8.054 2.318 8.566) 11.985 3.707 ( 5.413 2.569 17.918) 18.893 3.771 ( -0.124 -1.859 21.837) 21.917 4.048 ( 4.103 6.665 -1.079) 7.901 4.077 ( 1.178 3.294 4.306) 5.548 4.345 ( 3.293 -0.868 6.469) 7.311 4.369 ( 0.417 -1.416 6.006) 6.184 4.626 ( 8.411 -2.844 10.673) 13.883 4.732 ( -0.942 -9.730 9.422) 13.577 4.828 ( 2.581 6.388 -7.925) 10.502 4.884 ( -2.248 7.399 -6.579) 10.153 5.021 ( 2.587 -6.793 -14.533) 16.250 5.060 ( -1.611 -4.945 -12.646) 13.673 5.227 ( -2.266 0.623 -1.719) 2.911 5.244 ( -3.607 0.514 -0.036) 3.644 5.338 ( 1.883 -0.587 2.496) 3.181 5.425 ( -5.561 -5.923 3.671) 8.915 5.547 ( -8.560 0.928 -1.232) 8.698 5.567 ( -9.086 -1.752 1.834) 9.433 5.885 ( 1.498 4.877 0.347) 5.113 5.926 ( -1.644 1.500 1.149) 2.505 6.038 ( -1.319 -0.210 8.205) 8.313 6.058 ( -2.166 -2.160 8.164) 8.719 6.673 ( 6.695 6.916 12.585) 15.844 6.776 ( -1.872 4.198 14.515) 15.225 6.891 ( 5.493 -5.122 1.709) 7.703 6.989 ( -1.869 -7.424 2.742) 8.133 7.117 ( 2.395 -3.355 5.803) 7.118 7.133 ( 2.038 -3.486 5.134) 6.532 7.716 ( 1.207 4.127 1.058) 4.428 7.747 ( -1.646 1.802 0.289) 2.458 7.996 ( 0.981 -2.407 9.131) 9.494 8.008 ( 0.038 -3.524 8.723) 9.408 8.343 ( 3.368 6.446 0.504) 7.291 8.381 ( 0.437 3.496 0.098) 3.525 8.605 ( 2.622 5.522 -21.808) 22.648 8.618 ( 1.521 4.310 -24.334) 24.760 9.727 ( -1.541 -2.696 -12.208) 12.597 9.806 ( -8.605 -8.969 -11.688) 17.062 17.006 ( 0.325 -0.541 -4.311) 4.357 17.022 ( -1.198 -1.886 -4.170) 4.731 17.254 ( 1.769 1.522 1.386) 2.714 17.287 ( 1.658 -1.380 2.777) 3.516 17.294 ( -2.038 1.729 1.443) 3.037 17.330 ( -2.361 -1.321 2.366) 3.594 17.549 ( 2.251 2.650 8.436) 9.125 17.583 ( -0.898 -0.358 7.480) 7.542 21.894 ( 0.523 0.113 -0.374) 0.653 21.900 ( 0.053 -0.336 -0.453) 0.566 22.007 ( 0.782 -0.061 -1.277) 1.498 22.014 ( 0.086 -0.673 -1.268) 1.438 27.924 ( 0.003 0.272 -1.790) 1.811 27.925 ( -0.077 0.210 -1.994) 2.007 28.075 ( 0.893 1.312 -2.908) 3.313 28.102 ( -1.649 -1.115 -3.533) 4.055 35.428 ( 6.448 5.134 -4.245) 9.271 35.504 ( -0.034 -1.157 -2.601) 2.847 35.709 ( 1.204 0.399 9.634) 9.717 35.720 ( 0.319 -0.478 9.522) 9.540 36.063 ( 1.974 3.779 -3.710) 5.652 36.085 ( 0.057 1.559 -1.473) 2.145 37.971 ( -7.571 2.578 15.456) 17.403 38.064 ( -15.300 -5.623 10.737) 19.519 ======================= Grid point 105 (37/60) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 0.000 0.000 14.381) 14.381 1.439 ( 0.000 0.000 9.806) 9.806 1.665 ( 0.000 0.000 -7.355) 7.355 1.748 ( 0.000 0.000 -9.794) 9.794 1.776 ( 0.000 0.000 -10.462) 10.462 2.037 ( 0.000 0.000 -6.812) 6.812 2.547 ( 0.000 0.000 30.728) 30.728 3.182 ( 0.000 0.000 1.637) 1.637 3.351 ( 0.000 0.000 12.934) 12.934 3.395 ( 0.000 0.000 9.111) 9.111 3.536 ( 0.000 0.000 8.530) 8.530 3.743 ( 0.000 0.000 3.476) 3.476 3.910 ( 0.000 0.000 -3.133) 3.133 4.142 ( 0.000 0.000 19.220) 19.220 4.261 ( 0.000 0.000 -5.244) 5.244 4.409 ( 0.000 0.000 5.669) 5.669 4.460 ( 0.000 0.000 41.714) 41.714 4.615 ( 0.000 0.000 -5.250) 5.250 4.708 ( 0.000 0.000 -6.863) 6.863 4.994 ( 0.000 0.000 -6.058) 6.058 5.130 ( 0.000 0.000 -6.188) 6.188 5.139 ( 0.000 0.000 2.853) 2.853 5.280 ( 0.000 0.000 0.060) 0.060 5.348 ( 0.000 0.000 -4.649) 4.649 5.391 ( 0.000 0.000 -2.964) 2.964 5.632 ( 0.000 0.000 -8.668) 8.668 5.733 ( 0.000 0.000 -1.730) 1.730 5.766 ( 0.000 0.000 10.792) 10.792 5.965 ( 0.000 0.000 7.185) 7.185 6.085 ( 0.000 0.000 -0.557) 0.557 6.147 ( 0.000 0.000 7.158) 7.158 6.489 ( 0.000 0.000 16.588) 16.588 6.556 ( 0.000 0.000 16.546) 16.546 6.590 ( 0.000 0.000 -6.449) 6.449 6.997 ( 0.000 0.000 14.134) 14.134 7.159 ( 0.000 0.000 2.738) 2.738 7.312 ( 0.000 0.000 -25.932) 25.932 7.368 ( 0.000 0.000 -3.722) 3.722 7.468 ( 0.000 0.000 -0.376) 0.376 7.937 ( 0.000 0.000 9.662) 9.662 7.966 ( 0.000 0.000 -2.245) 2.245 8.064 ( 0.000 0.000 3.417) 3.417 8.151 ( 0.000 0.000 4.240) 4.240 8.167 ( 0.000 0.000 6.693) 6.693 8.221 ( 0.000 0.000 -5.552) 5.552 8.269 ( 0.000 0.000 -6.526) 6.526 9.401 ( 0.000 0.000 -10.820) 10.820 10.244 ( 0.000 0.000 -23.867) 23.867 16.984 ( 0.000 0.000 0.163) 0.163 17.004 ( 0.000 0.000 0.610) 0.610 17.293 ( 0.000 0.000 1.194) 1.194 17.364 ( 0.000 0.000 4.227) 4.227 17.390 ( 0.000 0.000 -1.147) 1.147 17.478 ( 0.000 0.000 0.229) 0.229 17.531 ( 0.000 0.000 7.150) 7.150 17.716 ( 0.000 0.000 3.247) 3.247 21.840 ( 0.000 0.000 0.883) 0.883 21.899 ( 0.000 0.000 1.131) 1.131 21.901 ( 0.000 0.000 -0.935) 0.935 21.993 ( 0.000 0.000 -1.807) 1.807 27.901 ( 0.000 0.000 0.334) 0.334 27.909 ( 0.000 0.000 0.771) 0.771 27.915 ( 0.000 0.000 -0.242) 0.242 28.209 ( 0.000 0.000 -7.495) 7.495 35.384 ( 0.000 0.000 0.424) 0.424 35.516 ( 0.000 0.000 -1.830) 1.830 35.548 ( 0.000 0.000 -0.255) 0.255 35.674 ( 0.000 0.000 -3.512) 3.512 35.685 ( 0.000 0.000 1.324) 1.324 35.693 ( 0.000 0.000 3.074) 3.074 39.244 ( 0.000 0.000 2.899) 2.899 39.495 ( 0.000 0.000 0.378) 0.378 ======================= Grid point 106 (38/60) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( 26.042 0.000 10.115) 27.937 1.469 ( 2.108 0.000 8.335) 8.597 1.679 ( 1.672 0.000 -6.312) 6.529 1.781 ( 0.789 0.000 -9.080) 9.114 2.054 ( 24.685 0.000 -3.592) 24.945 2.148 ( 11.506 0.000 -6.539) 13.234 2.508 ( -1.988 0.000 25.185) 25.264 2.913 ( -15.242 0.000 7.202) 16.858 3.370 ( -1.856 0.000 11.455) 11.604 3.507 ( -2.472 0.000 10.176) 10.471 3.556 ( 9.344 0.000 7.643) 12.072 3.635 ( -5.804 0.000 0.971) 5.885 4.063 ( 9.887 0.000 0.280) 9.891 4.166 ( 1.864 0.000 18.057) 18.153 4.257 ( -0.101 0.000 -4.075) 4.076 4.431 ( -1.336 0.000 31.491) 31.520 4.447 ( 3.507 0.000 3.861) 5.216 4.630 ( 0.767 0.000 0.004) 0.767 4.735 ( 2.713 0.000 -5.783) 6.387 5.023 ( 1.668 0.000 -7.754) 7.932 5.053 ( -5.972 0.000 -5.269) 7.964 5.112 ( -3.843 0.000 1.813) 4.249 5.220 ( -0.408 0.000 -0.427) 0.591 5.346 ( -0.075 0.000 -4.331) 4.332 5.442 ( 3.567 0.000 -3.075) 4.710 5.711 ( -0.515 0.000 2.537) 2.589 5.784 ( 4.127 0.000 -0.822) 4.208 5.860 ( 3.651 0.000 6.945) 7.846 5.941 ( 0.301 0.000 1.452) 1.483 6.102 ( 5.021 0.000 -0.971) 5.114 6.105 ( -3.609 0.000 5.745) 6.785 6.408 ( -4.145 0.000 12.536) 13.203 6.502 ( -7.109 0.000 -3.747) 8.036 6.642 ( 4.450 0.000 16.171) 16.772 7.029 ( 2.110 0.000 13.213) 13.380 7.049 ( -5.945 0.000 -6.578) 8.866 7.380 ( 0.960 0.000 -3.050) 3.198 7.400 ( 6.087 0.000 -8.845) 10.737 7.465 ( -0.662 0.000 -3.166) 3.235 7.812 ( -4.663 0.000 4.495) 6.477 8.061 ( -0.378 0.000 2.991) 3.015 8.069 ( 3.064 0.000 3.222) 4.447 8.147 ( -0.075 0.000 5.792) 5.792 8.189 ( 1.759 0.000 4.760) 5.075 8.217 ( -0.391 0.000 -7.258) 7.268 8.295 ( 2.252 0.000 -5.031) 5.512 9.414 ( 1.250 0.000 -12.637) 12.699 10.146 ( -8.813 0.000 -22.221) 23.905 17.014 ( 0.986 0.000 0.649) 1.180 17.015 ( 2.810 0.000 -0.436) 2.844 17.290 ( -0.384 0.000 1.080) 1.146 17.317 ( -3.549 0.000 2.615) 4.408 17.396 ( -0.101 0.000 0.402) 0.415 17.464 ( -1.289 0.000 -0.150) 1.298 17.533 ( 0.269 0.000 7.525) 7.530 17.701 ( -1.390 0.000 3.739) 3.989 21.852 ( 0.978 0.000 0.399) 1.057 21.902 ( 0.107 0.000 -0.867) 0.874 21.913 ( 1.393 0.000 0.789) 1.601 21.996 ( 0.306 0.000 -1.747) 1.774 27.884 ( -0.702 0.000 -0.187) 0.726 27.914 ( -0.088 0.000 -0.233) 0.249 27.936 ( 1.679 0.000 0.943) 1.926 28.179 ( -2.513 0.000 -6.602) 7.064 35.324 ( -4.002 0.000 0.578) 4.044 35.479 ( -3.239 0.000 -2.173) 3.900 35.631 ( 7.374 0.000 0.317) 7.381 35.699 ( 3.338 0.000 -2.339) 4.076 35.743 ( 3.438 0.000 3.077) 4.614 35.746 ( 4.337 0.000 0.103) 4.338 39.102 ( -13.054 0.000 3.314) 13.468 39.226 ( -23.107 0.000 7.389) 24.260 ======================= Grid point 107 (39/60) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.513 ( 2.020 0.000 6.960) 7.247 1.616 ( 2.638 0.000 -0.022) 2.638 1.789 ( 7.430 0.000 -0.474) 7.445 1.807 ( 1.724 0.000 -5.771) 6.023 2.298 ( -3.208 0.000 23.194) 23.415 2.394 ( -1.423 0.000 7.109) 7.250 2.813 ( 17.437 0.000 1.363) 17.490 2.815 ( 30.084 0.000 -3.484) 30.285 3.344 ( -0.181 0.000 14.602) 14.603 3.444 ( -3.176 0.000 14.513) 14.857 3.552 ( -1.972 0.000 0.109) 1.975 3.659 ( 0.545 0.000 2.610) 2.666 4.179 ( 1.571 0.000 18.461) 18.528 4.275 ( 2.029 0.000 1.955) 2.818 4.290 ( 9.227 0.000 -0.021) 9.227 4.438 ( 1.964 0.000 19.402) 19.501 4.534 ( 4.191 0.000 0.288) 4.201 4.639 ( 0.260 0.000 1.581) 1.602 4.818 ( 4.583 0.000 -2.988) 5.471 4.932 ( -4.539 0.000 -4.615) 6.473 4.958 ( -6.268 0.000 -6.146) 8.779 5.085 ( 0.613 0.000 -0.640) 0.886 5.289 ( 5.638 0.000 -1.978) 5.975 5.352 ( 0.892 0.000 -3.129) 3.253 5.470 ( -3.328 0.000 -8.145) 8.798 5.654 ( -9.822 0.000 8.213) 12.803 5.660 ( -6.831 0.000 0.467) 6.847 5.812 ( -7.459 0.000 6.868) 10.139 5.933 ( -1.317 0.000 2.950) 3.231 6.002 ( -5.413 0.000 4.473) 7.022 6.330 ( -3.621 0.000 7.961) 8.746 6.335 ( -3.821 0.000 -4.627) 6.001 6.414 ( 15.344 0.000 -0.997) 15.376 6.746 ( 6.226 0.000 11.719) 13.270 7.009 ( 1.618 0.000 -3.733) 4.069 7.059 ( 0.559 0.000 13.166) 13.178 7.398 ( 0.632 0.000 -2.454) 2.534 7.432 ( -2.242 0.000 -3.616) 4.254 7.547 ( 7.776 0.000 1.145) 7.860 7.780 ( 1.159 0.000 7.570) 7.658 8.048 ( -0.665 0.000 2.090) 2.193 8.090 ( -0.324 0.000 -0.020) 0.325 8.144 ( -0.417 0.000 5.084) 5.101 8.190 ( -2.495 0.000 -7.805) 8.194 8.238 ( 2.885 0.000 3.403) 4.462 8.341 ( 1.534 0.000 -2.180) 2.665 9.452 ( 2.425 0.000 -16.570) 16.747 9.915 ( -12.118 0.000 -19.899) 23.299 17.044 ( 1.807 0.000 0.781) 1.969 17.090 ( 3.879 0.000 -1.364) 4.111 17.236 ( -3.731 0.000 1.990) 4.229 17.276 ( -0.943 0.000 0.605) 1.120 17.387 ( -0.583 0.000 0.387) 0.700 17.429 ( -1.885 0.000 -0.884) 2.082 17.544 ( 0.793 0.000 8.095) 8.133 17.661 ( -2.293 0.000 5.089) 5.582 21.873 ( 0.963 0.000 -0.007) 0.963 21.904 ( 0.009 0.000 -0.677) 0.677 21.951 ( 1.944 0.000 -0.259) 1.961 22.003 ( 0.249 0.000 -1.614) 1.633 27.876 ( -0.085 0.000 -0.896) 0.900 27.909 ( -0.480 0.000 -0.396) 0.623 27.975 ( 1.960 0.000 0.706) 2.083 28.119 ( -2.965 0.000 -4.584) 5.459 35.262 ( -1.485 0.000 0.219) 1.501 35.399 ( -4.068 0.000 -2.412) 4.729 35.778 ( 3.099 0.000 -2.294) 3.856 35.819 ( 4.065 0.000 5.315) 6.691 35.832 ( 8.893 0.000 -5.373) 10.390 35.846 ( 6.902 0.000 5.263) 8.680 38.683 ( -24.960 0.000 16.145) 29.727 38.745 ( -19.369 0.000 4.990) 20.001 ======================= Grid point 108 (40/60) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( 2.544 0.000 4.633) 5.285 1.611 ( -1.937 0.000 0.935) 2.151 1.849 ( 2.014 0.000 -1.585) 2.563 1.871 ( 0.681 0.000 -0.150) 0.698 2.225 ( -2.019 0.000 17.845) 17.959 2.253 ( -5.282 0.000 13.899) 14.869 3.292 ( 8.083 0.000 11.046) 13.687 3.293 ( 15.887 0.000 3.954) 16.371 3.389 ( -0.503 0.000 14.677) 14.686 3.406 ( 7.508 0.000 4.884) 8.957 3.552 ( 2.043 0.000 -1.816) 2.733 3.619 ( -3.248 0.000 -2.551) 4.130 4.236 ( 4.778 0.000 15.843) 16.547 4.314 ( -0.046 0.000 8.919) 8.919 4.446 ( 4.944 0.000 1.862) 5.283 4.482 ( 1.198 0.000 9.478) 9.553 4.608 ( 2.650 0.000 -0.709) 2.743 4.640 ( -0.477 0.000 0.827) 0.955 4.826 ( -2.140 0.000 -5.303) 5.719 4.839 ( -4.099 0.000 -5.549) 6.899 4.962 ( 5.658 0.000 -2.533) 6.199 5.072 ( -3.023 0.000 -2.158) 3.714 5.274 ( -5.999 0.000 0.605) 6.029 5.366 ( -7.343 0.000 0.758) 7.382 5.419 ( -3.487 0.000 1.267) 3.710 5.455 ( 7.551 0.000 -5.846) 9.549 5.505 ( -5.670 0.000 2.025) 6.021 5.634 ( -8.809 0.000 -2.119) 9.061 5.934 ( 1.014 0.000 6.022) 6.107 5.947 ( -0.501 0.000 6.417) 6.437 6.245 ( -2.093 0.000 1.798) 2.759 6.258 ( -2.771 0.000 5.021) 5.736 6.733 ( 11.568 0.000 -0.997) 11.611 6.845 ( 1.099 0.000 8.192) 8.265 7.048 ( 0.907 0.000 2.115) 2.301 7.057 ( -0.443 0.000 12.007) 12.015 7.394 ( -0.618 0.000 -3.662) 3.714 7.401 ( -0.439 0.000 -3.106) 3.137 7.711 ( 7.171 0.000 6.953) 9.989 7.803 ( -0.814 0.000 10.937) 10.968 8.049 ( 1.106 0.000 1.141) 1.589 8.081 ( -0.495 0.000 -0.759) 0.906 8.121 ( -2.899 0.000 -6.658) 7.261 8.124 ( -1.429 0.000 0.509) 1.517 8.302 ( 2.928 0.000 1.759) 3.416 8.347 ( -1.029 0.000 -0.104) 1.034 9.527 ( 5.106 0.000 -19.390) 20.051 9.680 ( -9.613 0.000 -19.609) 21.838 17.088 ( 2.390 0.000 1.060) 2.615 17.137 ( -1.304 0.000 0.827) 1.544 17.197 ( 1.693 0.000 -1.008) 1.970 17.246 ( -2.003 0.000 -0.566) 2.082 17.379 ( 0.028 0.000 -0.135) 0.138 17.393 ( -1.311 0.000 -0.928) 1.606 17.569 ( 1.630 0.000 7.981) 8.145 17.611 ( -2.342 0.000 6.804) 7.196 21.890 ( 0.681 0.000 -0.192) 0.708 21.901 ( -0.304 0.000 -0.422) 0.520 21.986 ( 1.288 0.000 -1.082) 1.682 22.003 ( -0.345 0.000 -1.440) 1.480 27.880 ( 0.519 0.000 -1.206) 1.313 27.895 ( -0.785 0.000 -0.901) 1.195 28.017 ( 2.070 0.000 -0.332) 2.096 28.063 ( -2.364 0.000 -2.247) 3.262 35.264 ( 1.553 0.000 -0.842) 1.766 35.319 ( -3.415 0.000 -1.908) 3.912 35.827 ( 1.669 0.000 -0.767) 1.837 35.846 ( -0.006 0.000 -0.220) 0.220 35.990 ( 5.272 0.000 4.504) 6.934 36.005 ( 4.596 0.000 1.770) 4.925 38.315 ( -7.813 0.000 15.409) 17.277 38.381 ( -12.726 0.000 9.191) 15.698 ======================= Grid point 112 (41/60) ======================= q-point: ( 0.00 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( 0.000 6.493 10.565) 12.400 1.413 ( 0.000 -4.752 -3.742) 6.049 1.565 ( 0.000 -2.008 4.891) 5.287 1.699 ( 0.000 -4.983 -8.091) 9.503 1.913 ( 0.000 10.198 -7.675) 12.764 2.128 ( 0.000 5.889 -6.437) 8.724 2.667 ( 0.000 10.050 24.893) 26.845 3.127 ( 0.000 -4.049 0.901) 4.148 3.374 ( 0.000 2.035 10.541) 10.735 3.389 ( 0.000 -1.175 9.404) 9.477 3.478 ( 0.000 -3.584 7.991) 8.758 3.800 ( 0.000 4.294 4.915) 6.527 3.939 ( 0.000 2.251 -1.340) 2.620 4.107 ( 0.000 -12.446 3.853) 13.029 4.192 ( 0.000 4.629 16.890) 17.513 4.421 ( 0.000 0.579 -0.544) 0.794 4.536 ( 0.000 2.328 18.870) 19.013 4.627 ( 0.000 0.619 -5.180) 5.216 4.669 ( 0.000 0.955 5.080) 5.169 4.913 ( 0.000 -10.000 -10.501) 14.501 4.976 ( 0.000 0.135 -2.943) 2.946 5.259 ( 0.000 1.267 6.365) 6.490 5.263 ( 0.000 0.156 -2.436) 2.441 5.413 ( 0.000 0.207 3.617) 3.623 5.477 ( 0.000 7.866 2.651) 8.301 5.680 ( 0.000 -3.034 -0.831) 3.146 5.749 ( 0.000 0.985 -1.535) 1.824 5.763 ( 0.000 6.649 -5.571) 8.675 5.960 ( 0.000 -0.474 5.001) 5.023 6.005 ( 0.000 -3.985 -0.831) 4.070 6.166 ( 0.000 -0.092 8.233) 8.233 6.363 ( 0.000 -5.449 -5.037) 7.420 6.543 ( 0.000 -5.659 24.926) 25.560 6.590 ( 0.000 3.442 14.937) 15.329 7.019 ( 0.000 2.047 11.402) 11.584 7.173 ( 0.000 -4.581 1.295) 4.760 7.268 ( 0.000 -6.920 -24.245) 25.213 7.303 ( 0.000 -2.137 -2.130) 3.017 7.475 ( 0.000 2.033 -3.478) 4.028 7.883 ( 0.000 -3.706 -0.748) 3.781 7.979 ( 0.000 -6.755 -1.960) 7.033 8.025 ( 0.000 5.236 4.913) 7.180 8.114 ( 0.000 -1.469 4.555) 4.786 8.164 ( 0.000 4.152 5.726) 7.072 8.336 ( 0.000 4.804 -1.698) 5.095 8.336 ( 0.000 3.907 -0.403) 3.927 9.487 ( 0.000 7.754 -12.724) 14.901 10.180 ( 0.000 -6.183 -22.624) 23.454 17.013 ( 0.000 2.464 0.383) 2.494 17.032 ( 0.000 2.129 0.211) 2.139 17.206 ( 0.000 -4.313 0.599) 4.354 17.302 ( 0.000 -5.827 -2.156) 6.213 17.430 ( 0.000 2.689 5.401) 6.034 17.519 ( 0.000 1.471 0.746) 1.650 17.548 ( 0.000 1.790 5.751) 6.023 17.689 ( 0.000 -2.133 4.298) 4.798 21.844 ( 0.000 0.425 0.906) 1.001 21.887 ( 0.000 -0.625 0.732) 0.963 21.915 ( 0.000 0.890 -0.637) 1.094 21.985 ( 0.000 -0.729 -1.710) 1.859 27.880 ( 0.000 -0.519 -0.815) 0.966 27.903 ( 0.000 0.085 -0.001) 0.085 27.976 ( 0.000 3.478 0.559) 3.523 28.186 ( 0.000 -1.993 -6.498) 6.797 35.103 ( 0.000 -10.602 0.666) 10.623 35.344 ( 0.000 -11.855 -4.917) 12.834 35.682 ( 0.000 2.506 4.721) 5.345 35.714 ( 0.000 1.777 3.580) 3.997 35.875 ( 0.000 16.953 -3.402) 17.291 35.907 ( 0.000 11.273 -1.465) 11.367 39.215 ( 0.000 -2.304 2.469) 3.377 39.401 ( 0.000 -7.646 1.512) 7.794 ======================= Grid point 113 (42/60) ======================= q-point: ( 0.14 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 21.166 1.337 7.212) 22.401 1.457 ( 4.151 -2.122 -0.690) 4.712 1.651 ( 2.893 -0.904 1.530) 3.395 1.768 ( 5.331 -0.610 -2.527) 5.930 2.106 ( 20.485 4.846 -5.229) 21.690 2.230 ( 11.824 5.354 -6.528) 14.529 2.602 ( -4.888 8.028 20.904) 22.920 2.878 ( -15.451 -2.183 5.915) 16.688 3.359 ( -2.378 -1.505 10.896) 11.254 3.417 ( -3.711 -6.050 5.658) 9.077 3.575 ( 9.140 2.239 7.697) 12.157 3.746 ( -1.564 7.649 4.990) 9.266 4.053 ( 5.370 -1.801 4.701) 7.361 4.138 ( 4.374 -4.639 5.430) 8.375 4.233 ( 3.351 1.188 10.475) 11.062 4.432 ( 0.432 -0.053 0.402) 0.592 4.513 ( 0.249 4.141 14.011) 14.613 4.642 ( 0.554 -0.395 -0.950) 1.168 4.694 ( 2.362 -0.892 1.625) 3.003 4.876 ( -3.035 -7.941 -8.225) 11.828 4.988 ( 1.147 -1.575 -4.648) 5.040 5.184 ( -6.267 1.724 -2.961) 7.142 5.286 ( 1.434 3.103 4.455) 5.615 5.409 ( 0.793 0.986 9.571) 9.654 5.469 ( 0.387 1.752 -2.692) 3.235 5.664 ( -2.263 -1.972 -1.498) 3.355 5.811 ( 0.927 0.491 2.642) 2.843 5.911 ( -1.302 2.839 2.491) 3.995 5.933 ( 6.872 1.831 -3.618) 7.979 6.021 ( 4.477 -1.987 0.650) 4.941 6.158 ( 0.747 0.956 6.091) 6.211 6.291 ( -5.822 -4.101 -2.982) 7.720 6.479 ( -3.227 -3.311 16.312) 16.955 6.659 ( 3.386 0.424 16.350) 16.702 7.014 ( -2.002 -0.496 7.180) 7.470 7.073 ( -3.882 -0.466 -4.407) 5.892 7.269 ( 1.781 -8.728 -0.263) 8.912 7.362 ( 2.514 -5.226 -2.934) 6.499 7.507 ( 2.163 4.344 -9.314) 10.502 7.818 ( -3.635 -0.501 0.786) 3.752 7.986 ( 1.834 -4.436 -0.351) 4.813 8.088 ( 2.413 1.017 3.639) 4.483 8.124 ( 1.010 -2.287 0.371) 2.528 8.179 ( 0.982 5.348 4.525) 7.074 8.323 ( -0.442 4.678 -2.299) 5.231 8.359 ( 1.203 3.381 0.044) 3.589 9.473 ( -1.142 5.826 -12.907) 14.207 10.094 ( -7.772 -5.238 -20.974) 22.973 16.990 ( -0.720 -0.536 -0.341) 0.961 17.078 ( 2.784 3.884 0.446) 4.799 17.191 ( -1.334 -5.632 0.492) 5.809 17.308 ( 0.400 -4.654 -2.081) 5.113 17.384 ( -3.610 2.700 2.670) 5.240 17.469 ( -2.151 -0.094 3.537) 4.141 17.593 ( 1.691 3.342 5.956) 7.036 17.700 ( 0.756 -0.307 4.288) 4.365 21.855 ( 0.842 0.275 0.491) 1.013 21.893 ( 0.449 -0.626 0.197) 0.795 21.924 ( 0.947 0.809 -0.328) 1.288 21.989 ( 0.366 -0.674 -1.627) 1.799 27.881 ( -0.039 -0.175 -0.890) 0.907 27.901 ( -0.097 -0.243 -0.329) 0.421 27.982 ( 0.508 2.961 0.632) 3.070 28.162 ( -2.164 -1.633 -5.709) 6.320 35.110 ( 1.046 -8.208 0.148) 8.276 35.407 ( 5.117 -11.753 -5.353) 13.891 35.712 ( 2.904 2.469 4.804) 6.133 35.752 ( 1.861 3.183 3.660) 5.195 35.801 ( -2.092 13.483 -1.726) 13.753 35.960 ( 2.049 10.568 -2.487) 11.049 39.063 ( -14.130 -3.004 3.644) 14.899 39.165 ( -20.112 -5.048 6.789) 21.819 ======================= Grid point 114 (43/60) ======================= q-point: ( 0.29 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 3.393 -1.185 1.775) 4.008 1.628 ( 2.533 2.590 6.354) 7.314 1.685 ( 3.821 -5.089 -4.254) 7.655 1.859 ( 2.414 1.160 2.210) 3.472 2.389 ( -3.919 7.375 17.338) 19.244 2.468 ( -4.760 5.837 4.931) 9.002 2.755 ( 20.207 -3.450 2.318) 20.630 2.812 ( 28.145 -1.169 -2.209) 28.256 3.310 ( -1.849 -3.007 12.297) 12.794 3.339 ( -2.550 -5.542 7.202) 9.439 3.676 ( 1.488 5.307 4.031) 6.828 3.763 ( 1.708 10.971 6.015) 12.628 4.126 ( 3.049 -4.562 12.187) 13.366 4.239 ( 2.850 -0.657 7.922) 8.445 4.341 ( 7.125 0.979 1.873) 7.432 4.455 ( 2.462 -0.084 3.537) 4.310 4.565 ( 3.333 4.087 3.317) 6.230 4.640 ( -0.560 -1.001 0.595) 1.292 4.760 ( 2.208 -4.391 -4.226) 6.482 4.827 ( 0.732 -4.091 -0.449) 4.180 5.014 ( 0.732 -2.711 -5.356) 6.047 5.044 ( -6.328 1.479 -2.300) 6.894 5.292 ( -0.806 5.188 3.043) 6.069 5.421 ( -1.385 -2.904 3.254) 4.576 5.524 ( 3.652 -4.668 0.554) 5.953 5.566 ( -6.776 0.706 -1.724) 7.027 5.674 ( -9.028 3.163 2.797) 9.967 5.804 ( -11.202 0.811 3.411) 11.738 5.968 ( -0.951 1.359 4.715) 4.998 6.025 ( -5.141 1.587 4.336) 6.910 6.151 ( -3.464 -5.626 -2.231) 6.973 6.362 ( 0.376 -1.819 5.621) 5.920 6.476 ( 13.329 3.656 2.329) 14.016 6.758 ( 7.165 0.078 11.050) 13.170 6.986 ( 0.983 -1.514 2.145) 2.804 7.061 ( 0.415 0.067 7.155) 7.167 7.319 ( 2.269 -6.469 1.439) 7.005 7.388 ( -0.466 -6.151 1.551) 6.361 7.563 ( 3.903 2.920 -7.273) 8.755 7.784 ( 0.101 -0.156 4.530) 4.534 8.030 ( 1.949 -2.289 -3.543) 4.647 8.103 ( -0.276 2.538 2.415) 3.514 8.166 ( 2.687 -3.429 -1.473) 4.598 8.186 ( -0.022 5.059 1.100) 5.177 8.304 ( -1.660 5.521 -3.438) 6.712 8.376 ( -0.143 1.661 0.789) 1.844 9.456 ( 0.101 1.630 -13.864) 13.960 9.886 ( -11.191 -3.421 -18.079) 21.536 16.989 ( 0.602 -3.180 -0.959) 3.376 17.109 ( -1.170 -2.641 0.352) 2.910 17.176 ( 1.251 -0.691 -0.123) 1.435 17.301 ( -1.779 0.003 -1.329) 2.220 17.334 ( -0.066 -0.403 0.582) 0.711 17.426 ( -2.087 -0.862 2.465) 3.343 17.619 ( 1.147 4.322 8.112) 9.263 17.705 ( -0.406 2.974 5.193) 5.998 21.873 ( 0.865 0.068 0.039) 0.869 21.899 ( 0.124 -0.399 -0.392) 0.573 21.954 ( 1.681 0.337 -0.427) 1.767 21.997 ( 0.355 -0.513 -1.442) 1.571 27.879 ( -0.009 0.281 -1.212) 1.244 27.900 ( -0.066 -0.506 -0.655) 0.830 27.997 ( 0.894 1.727 0.292) 1.967 28.109 ( -2.608 -0.934 -3.945) 4.820 35.159 ( 3.674 -3.287 -0.989) 5.028 35.480 ( -0.543 -3.823 -5.063) 6.368 35.722 ( 1.415 5.761 -2.574) 6.467 35.818 ( 5.107 0.571 6.015) 7.911 35.882 ( 6.261 2.807 5.307) 8.674 35.985 ( 0.841 6.827 -3.672) 7.797 38.643 ( -22.595 -2.634 13.646) 26.527 38.725 ( -20.168 -2.294 6.938) 21.451 ======================= Grid point 115 (44/60) ======================= q-point: ( 0.43 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( 2.029 0.494 3.550) 4.119 1.610 ( -1.766 1.240 4.263) 4.778 1.781 ( 4.167 -4.808 0.702) 6.401 1.855 ( -2.451 -2.345 3.108) 4.601 2.298 ( -2.593 5.736 11.632) 13.226 2.314 ( -4.574 5.248 8.740) 11.174 3.158 ( 7.900 -8.405 11.062) 15.982 3.213 ( 1.492 -9.166 12.059) 15.221 3.370 ( 10.780 2.742 3.952) 11.805 3.399 ( 8.316 0.765 1.341) 8.458 3.712 ( 3.102 9.367 3.556) 10.489 3.775 ( -0.878 11.679 2.334) 11.942 4.200 ( 4.418 -3.631 11.519) 12.860 4.268 ( -0.415 -3.325 7.223) 7.963 4.478 ( 4.622 1.456 3.941) 6.246 4.506 ( 1.347 0.404 3.162) 3.461 4.613 ( 0.729 1.342 -0.288) 1.554 4.624 ( -0.613 0.196 -3.355) 3.416 4.783 ( 3.060 -1.334 -4.611) 5.692 4.887 ( -4.193 -0.228 -8.065) 9.093 4.956 ( 4.926 -0.510 6.214) 7.946 5.031 ( 0.100 -4.579 -0.062) 4.581 5.221 ( -6.740 0.990 -0.182) 6.815 5.277 ( -10.502 -6.893 1.080) 12.608 5.397 ( -1.683 1.704 -1.140) 2.652 5.498 ( -9.704 0.159 1.526) 9.824 5.633 ( 1.698 4.677 0.578) 5.009 5.638 ( 2.053 0.139 0.643) 2.156 5.910 ( -3.123 -0.422 7.222) 7.880 5.917 ( -3.732 -1.388 4.850) 6.275 6.167 ( 3.929 -2.263 2.614) 5.234 6.270 ( -5.342 -1.592 6.094) 8.259 6.795 ( 11.682 4.598 1.342) 12.625 6.892 ( 2.874 3.659 9.442) 10.526 7.011 ( 1.706 -2.163 7.245) 7.751 7.067 ( -1.031 0.216 3.117) 3.290 7.341 ( -0.071 -4.492 -0.203) 4.497 7.352 ( -1.793 -4.632 -0.289) 4.975 7.678 ( 6.282 -2.082 1.716) 6.837 7.776 ( -2.186 -2.239 6.515) 7.228 8.064 ( 1.403 0.756 -5.310) 5.544 8.090 ( -0.973 1.905 -1.762) 2.771 8.189 ( 1.288 6.602 -0.260) 6.731 8.226 ( 0.130 0.224 -1.488) 1.510 8.270 ( 1.023 2.593 -2.251) 3.583 8.339 ( -3.246 -0.339 -0.205) 3.270 9.503 ( 4.857 -1.369 -15.354) 16.162 9.660 ( -9.725 -2.302 -16.403) 19.208 17.014 ( 1.722 -5.015 -1.039) 5.403 17.060 ( -2.581 -5.959 -0.464) 6.511 17.220 ( 2.147 1.904 -0.463) 2.907 17.261 ( -1.857 1.418 -0.565) 2.404 17.351 ( 1.282 -1.209 0.087) 1.765 17.384 ( -1.833 -1.193 1.005) 2.407 17.648 ( 1.628 5.188 8.274) 9.900 17.683 ( -1.562 4.919 6.875) 8.596 21.889 ( 0.607 -0.099 -0.202) 0.647 21.898 ( -0.248 -0.241 -0.377) 0.512 21.985 ( 1.149 -0.034 -0.934) 1.481 22.000 ( -0.228 -0.289 -1.236) 1.290 27.883 ( 0.425 0.250 -1.337) 1.425 27.894 ( -0.508 -0.055 -0.999) 1.122 28.022 ( 1.505 0.424 -0.672) 1.702 28.059 ( -2.078 -0.336 -2.083) 2.961 35.261 ( 5.881 1.474 -2.315) 6.490 35.392 ( -6.171 3.700 -3.520) 8.010 35.799 ( 4.218 -0.563 -1.664) 4.569 35.864 ( -1.295 0.327 2.632) 2.952 36.007 ( 4.366 1.173 4.309) 6.246 36.026 ( 2.290 1.786 0.067) 2.905 38.299 ( -7.632 -1.192 14.984) 16.858 38.360 ( -12.357 -1.931 10.278) 16.188 ======================= Grid point 119 (45/60) ======================= q-point: ( 0.00 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 0.000 6.243 0.602) 6.272 1.278 ( 0.000 -6.212 -8.469) 10.503 1.573 ( 0.000 1.276 8.325) 8.422 1.613 ( 0.000 -2.789 -0.572) 2.847 2.119 ( 0.000 7.754 -5.421) 9.461 2.205 ( 0.000 0.128 -4.792) 4.794 2.907 ( 0.000 10.371 11.725) 15.654 3.047 ( 0.000 -3.587 -0.009) 3.587 3.339 ( 0.000 -2.762 11.273) 11.606 3.339 ( 0.000 -3.302 5.832) 6.702 3.552 ( 0.000 9.869 11.297) 15.001 3.811 ( 0.000 -13.466 6.908) 15.134 3.903 ( 0.000 5.101 6.263) 8.078 3.977 ( 0.000 -0.566 4.713) 4.747 4.310 ( 0.000 5.226 11.175) 12.337 4.394 ( 0.000 -3.121 3.124) 4.416 4.481 ( 0.000 -1.666 -10.729) 10.858 4.554 ( 0.000 -6.960 -9.257) 11.582 4.817 ( 0.000 6.071 0.977) 6.149 4.831 ( 0.000 2.039 -14.065) 14.212 5.029 ( 0.000 5.508 7.581) 9.370 5.191 ( 0.000 -6.860 13.207) 14.882 5.257 ( 0.000 -0.563 3.540) 3.585 5.313 ( 0.000 -6.871 3.621) 7.766 5.641 ( 0.000 5.420 3.020) 6.205 5.644 ( 0.000 1.523 -1.745) 2.316 5.764 ( 0.000 3.057 6.228) 6.938 5.901 ( 0.000 -2.459 1.525) 2.894 5.941 ( 0.000 2.306 -0.028) 2.306 5.977 ( 0.000 0.169 -4.135) 4.139 6.165 ( 0.000 1.318 13.036) 13.103 6.257 ( 0.000 -6.645 13.224) 14.800 6.532 ( 0.000 8.836 5.172) 10.238 6.681 ( 0.000 2.523 9.356) 9.690 6.962 ( 0.000 -10.653 -5.496) 11.988 6.986 ( 0.000 -9.275 4.593) 10.350 7.138 ( 0.000 2.862 -1.950) 3.463 7.237 ( 0.000 -4.731 0.105) 4.732 7.594 ( 0.000 7.717 -5.733) 9.614 7.765 ( 0.000 -7.786 -4.746) 9.118 7.947 ( 0.000 2.686 -2.157) 3.445 8.013 ( 0.000 -2.993 -3.055) 4.277 8.198 ( 0.000 4.518 9.444) 10.469 8.231 ( 0.000 1.382 7.657) 7.781 8.398 ( 0.000 1.550 1.565) 2.203 8.400 ( 0.000 1.330 0.266) 1.356 9.710 ( 0.000 12.483 -16.465) 20.662 9.982 ( 0.000 -11.875 -19.787) 23.077 17.070 ( 0.000 2.218 -0.257) 2.233 17.073 ( 0.000 1.583 -2.183) 2.697 17.151 ( 0.000 -0.950 1.088) 1.444 17.185 ( 0.000 -4.406 -1.889) 4.794 17.471 ( 0.000 1.789 5.549) 5.830 17.513 ( 0.000 -1.738 2.855) 3.343 17.598 ( 0.000 2.463 4.426) 5.066 17.644 ( 0.000 -1.933 4.840) 5.212 21.857 ( 0.000 0.690 0.948) 1.173 21.872 ( 0.000 -0.731 0.932) 1.184 21.938 ( 0.000 1.184 -1.102) 1.618 21.964 ( 0.000 -1.168 -1.458) 1.868 27.885 ( 0.000 0.699 -1.315) 1.489 27.900 ( 0.000 -0.491 -0.762) 0.907 28.054 ( 0.000 3.654 -0.937) 3.772 28.129 ( 0.000 -3.249 -3.881) 5.061 35.003 ( 0.000 0.989 -1.974) 2.208 35.116 ( 0.000 -8.751 -4.742) 9.954 35.735 ( 0.000 1.832 5.165) 5.481 35.746 ( 0.000 0.793 4.669) 4.736 36.104 ( 0.000 6.130 -0.772) 6.179 36.122 ( 0.000 5.256 -2.562) 5.847 39.179 ( 0.000 -0.161 1.983) 1.990 39.239 ( 0.000 -5.948 2.225) 6.350 ======================= Grid point 120 (46/60) ======================= q-point: ( 0.14 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( 11.169 0.838 -2.001) 11.378 1.393 ( 8.288 -2.958 -7.412) 11.505 1.681 ( 7.916 3.164 9.536) 12.792 1.744 ( 9.869 -2.110 7.170) 12.380 2.228 ( 13.628 5.367 -5.245) 15.557 2.295 ( 11.182 -0.182 -4.729) 12.143 2.790 ( -9.526 7.331 8.837) 14.919 2.857 ( -13.729 -0.165 1.481) 13.810 3.299 ( -3.432 -3.561 8.655) 9.968 3.303 ( -3.075 -3.030 12.219) 12.959 3.674 ( 7.815 7.253 7.671) 13.135 3.851 ( 3.897 -5.642 6.960) 9.771 3.965 ( 4.607 3.612 6.781) 8.958 4.075 ( 8.273 -2.911 4.680) 9.940 4.314 ( 0.316 4.442 8.156) 9.292 4.394 ( 0.105 -3.378 0.640) 3.439 4.521 ( 3.578 -0.994 -8.209) 9.010 4.565 ( 1.269 -5.079 -7.957) 9.525 4.772 ( -2.689 5.777 -2.957) 7.025 4.840 ( -0.336 1.701 -6.498) 6.726 4.989 ( -2.628 2.554 4.440) 5.758 5.135 ( -5.620 -7.866 5.437) 11.092 5.265 ( 2.189 -1.991 7.961) 8.493 5.293 ( -0.667 -5.187 3.749) 6.435 5.614 ( -3.745 10.840 9.650) 14.989 5.719 ( 2.989 2.807 -2.882) 5.012 5.797 ( 0.101 -1.109 2.732) 2.950 5.862 ( -2.101 -5.085 3.402) 6.469 6.004 ( 2.430 1.810 1.683) 3.467 6.020 ( 4.300 -0.139 4.004) 5.878 6.208 ( 5.558 1.923 7.906) 9.854 6.257 ( -0.595 -2.375 6.290) 6.750 6.462 ( -4.124 8.157 4.146) 10.037 6.670 ( -1.790 -3.125 4.318) 5.623 6.915 ( -0.846 -3.935 -0.071) 4.025 7.029 ( 2.914 -10.408 4.683) 11.779 7.124 ( -0.628 3.960 2.329) 4.637 7.239 ( 0.100 -5.816 1.183) 5.936 7.619 ( 1.793 5.986 -7.126) 9.478 7.750 ( -0.779 -5.667 -3.767) 6.849 7.966 ( 1.827 2.226 -2.243) 3.650 8.029 ( 1.529 -3.324 -2.431) 4.392 8.207 ( 0.537 4.997 4.696) 6.878 8.258 ( 1.664 0.952 4.780) 5.150 8.389 ( -0.467 1.661 0.382) 1.767 8.402 ( -0.030 0.601 1.607) 1.716 9.664 ( -4.172 11.413 -14.935) 19.254 9.916 ( -5.999 -11.001 -17.991) 21.925 16.999 ( -3.093 1.720 -1.570) 3.872 17.072 ( -3.427 -4.929 -1.828) 6.275 17.165 ( 3.143 3.767 0.447) 4.926 17.233 ( 2.535 -2.803 -0.499) 3.812 17.430 ( -3.428 1.765 2.783) 4.756 17.460 ( -2.963 -0.920 2.522) 3.999 17.648 ( 2.656 1.951 6.486) 7.275 17.682 ( 3.091 -1.281 5.840) 6.731 21.864 ( 0.608 0.578 0.627) 1.047 21.878 ( 0.495 -0.724 0.609) 1.067 21.945 ( 0.709 1.108 -0.944) 1.619 21.969 ( 0.516 -1.086 -1.334) 1.796 27.885 ( 0.012 0.526 -1.428) 1.522 27.896 ( -0.264 -0.393 -0.998) 1.104 28.049 ( -0.432 3.163 -0.789) 3.288 28.113 ( -1.349 -2.757 -3.384) 4.569 35.048 ( 4.219 2.153 -2.553) 5.381 35.176 ( 5.412 -9.109 -5.216) 11.810 35.762 ( 2.690 2.008 5.492) 6.437 35.782 ( 3.054 0.269 5.571) 6.359 36.055 ( -3.656 8.020 -2.267) 9.101 36.114 ( -1.444 2.697 -2.178) 3.755 39.013 ( -15.137 -0.716 4.258) 15.741 39.054 ( -16.152 -4.301 5.226) 17.513 ======================= Grid point 121 (47/60) ======================= q-point: ( 0.29 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( 5.221 0.690 -0.696) 5.312 1.557 ( 6.260 -4.602 -2.770) 8.249 1.751 ( -1.621 5.669 8.612) 10.437 1.844 ( -0.398 -2.633 7.457) 7.919 2.542 ( -5.884 5.472 5.715) 9.860 2.583 ( -10.718 2.883 1.385) 11.185 2.708 ( 24.355 0.419 4.116) 24.704 2.768 ( 23.461 -3.037 0.286) 23.659 3.245 ( -0.515 -2.176 10.674) 10.905 3.247 ( 0.390 -2.505 9.407) 9.742 3.806 ( 5.047 7.160 6.349) 10.819 3.957 ( 5.632 -3.440 6.640) 9.362 4.053 ( 2.257 7.123 6.414) 9.847 4.213 ( 2.002 -3.958 5.213) 6.845 4.357 ( 5.521 2.126 3.353) 6.800 4.424 ( 3.479 -3.169 0.073) 4.706 4.599 ( 1.726 -0.941 -8.478) 8.703 4.611 ( 4.018 -0.685 -10.016) 10.813 4.731 ( -0.601 3.632 0.247) 3.690 4.822 ( -0.768 0.448 -1.113) 1.424 4.944 ( -1.812 -2.516 2.083) 3.735 5.015 ( -5.226 -5.776 2.311) 8.125 5.274 ( -1.161 -2.049 3.025) 3.834 5.335 ( 3.613 -5.554 8.903) 11.098 5.512 ( -5.739 10.030 10.681) 15.736 5.650 ( -8.677 -0.256 0.483) 8.694 5.750 ( -4.337 3.006 0.455) 5.296 5.810 ( -6.903 -2.061 1.242) 7.311 5.959 ( -6.278 0.226 6.070) 8.736 6.002 ( -2.188 -2.011 3.926) 4.924 6.190 ( -3.490 5.012 2.041) 6.439 6.289 ( -2.324 -4.399 10.208) 11.356 6.589 ( 15.695 7.184 -0.402) 17.266 6.732 ( 9.683 -3.915 2.866) 10.831 6.962 ( 4.059 1.895 5.272) 6.918 7.085 ( 0.143 -0.976 8.396) 8.453 7.143 ( 4.244 -5.261 3.388) 7.562 7.234 ( -0.646 -6.923 3.065) 7.598 7.648 ( 0.742 4.550 -8.434) 9.612 7.743 ( -0.291 -3.769 -3.207) 4.957 8.020 ( 3.132 1.528 -2.895) 4.530 8.076 ( 2.863 -3.495 -1.384) 4.725 8.203 ( -1.065 5.103 -3.392) 6.220 8.273 ( -0.407 0.186 -1.775) 1.830 8.371 ( -1.122 2.292 -0.657) 2.635 8.406 ( 0.266 0.275 2.382) 2.413 9.561 ( -4.793 8.007 -11.573) 14.867 9.753 ( -8.833 -8.641 -14.028) 18.695 16.949 ( -1.575 0.031 -2.319) 2.803 17.000 ( -3.047 -4.562 -2.356) 5.970 17.226 ( 2.425 2.933 0.502) 3.838 17.278 ( 1.727 -1.819 -0.038) 2.508 17.360 ( -2.829 1.941 1.100) 3.603 17.401 ( -2.666 -1.575 1.071) 3.277 17.699 ( 2.272 3.071 8.545) 9.360 17.739 ( 1.888 -0.270 7.114) 7.366 21.878 ( 0.632 0.358 0.101) 0.733 21.888 ( 0.371 -0.578 -0.007) 0.687 21.966 ( 1.132 0.722 -0.736) 1.531 21.983 ( 0.657 -0.802 -1.080) 1.497 27.886 ( 0.078 0.325 -1.578) 1.613 27.892 ( -0.032 -0.299 -1.273) 1.308 28.038 ( -0.485 2.044 -0.792) 2.245 28.080 ( -1.691 -1.725 -2.416) 3.416 35.172 ( 7.270 4.255 -3.804) 9.243 35.315 ( 6.905 -8.434 -6.069) 12.476 35.834 ( 2.843 1.768 6.356) 7.184 35.845 ( 1.872 1.048 5.482) 5.887 35.990 ( -0.777 6.637 -2.123) 7.012 36.068 ( -2.349 0.226 -3.168) 3.950 38.611 ( -20.377 0.260 10.959) 23.138 38.656 ( -19.902 -3.418 8.621) 21.956 ======================= Grid point 122 (48/60) ======================= q-point: ( 0.43 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( 3.994 2.254 3.582) 5.819 1.662 ( 1.074 -1.406 2.415) 2.993 1.690 ( -0.141 1.026 7.480) 7.551 1.779 ( -4.676 -4.411 6.772) 9.337 2.418 ( -3.027 4.358 0.382) 5.320 2.429 ( -3.966 3.702 0.433) 5.443 3.007 ( 3.633 -4.132 16.133) 17.046 3.034 ( 0.867 -6.261 16.168) 17.359 3.424 ( 12.502 1.727 2.992) 12.970 3.430 ( 12.113 1.153 2.275) 12.379 3.909 ( 5.441 8.942 6.021) 12.076 4.025 ( -3.872 10.172 3.836) 11.540 4.082 ( 5.519 -6.840 6.836) 11.135 4.186 ( -3.416 -4.932 4.088) 7.260 4.483 ( 4.139 0.357 2.025) 4.621 4.503 ( 2.001 -0.745 1.677) 2.715 4.624 ( 2.147 1.391 -12.078) 12.346 4.665 ( -0.092 -0.376 -13.148) 13.154 4.774 ( 4.947 1.276 -0.222) 5.113 4.834 ( 1.303 -2.458 -1.062) 2.978 4.911 ( -1.210 -4.023 4.811) 6.387 4.925 ( -2.949 -3.522 5.384) 7.077 5.224 ( -3.620 2.815 1.550) 4.841 5.290 ( -10.771 0.583 3.893) 11.468 5.418 ( 0.813 1.893 5.609) 5.975 5.489 ( -7.190 -1.915 2.634) 7.893 5.573 ( -1.442 0.952 4.909) 5.204 5.661 ( -6.738 -5.358 6.027) 10.508 5.921 ( 2.014 4.599 3.460) 6.098 5.974 ( -1.980 1.056 3.786) 4.401 6.162 ( 1.102 1.581 3.754) 4.220 6.218 ( -3.505 -2.924 6.789) 8.181 6.880 ( 9.743 3.589 7.113) 12.585 6.955 ( 8.654 -2.365 4.744) 10.148 7.010 ( -1.365 5.370 8.255) 9.942 7.069 ( -0.813 0.141 5.545) 5.606 7.222 ( 1.057 -4.925 3.241) 5.990 7.238 ( 1.880 -5.142 4.659) 7.189 7.662 ( 1.426 1.055 -8.585) 8.767 7.715 ( -2.605 -3.225 -4.677) 6.250 8.088 ( 3.101 1.714 -2.322) 4.236 8.132 ( 0.585 -1.139 3.690) 3.906 8.179 ( 0.624 1.283 -12.966) 13.044 8.237 ( -2.955 -2.361 -7.860) 8.723 8.367 ( 1.046 4.695 -0.252) 4.817 8.398 ( -1.221 2.396 0.057) 2.690 9.504 ( 0.204 1.933 -9.331) 9.531 9.581 ( -6.740 -4.520 -10.447) 13.229 16.933 ( 0.045 -1.784 -2.830) 3.345 16.951 ( -1.610 -3.355 -2.832) 4.676 17.267 ( 1.696 2.354 0.313) 2.918 17.298 ( -0.700 1.191 -0.524) 1.478 17.324 ( 0.258 -0.843 1.347) 1.609 17.352 ( -1.909 -1.792 0.594) 2.685 17.740 ( 1.494 2.881 8.872) 9.447 17.757 ( -0.062 1.419 8.230) 8.352 21.888 ( 0.357 0.063 -0.222) 0.425 21.892 ( -0.002 -0.272 -0.285) 0.395 21.986 ( 0.703 0.162 -0.760) 1.048 21.992 ( 0.147 -0.355 -0.883) 0.963 27.889 ( 0.227 0.232 -1.482) 1.517 27.893 ( -0.058 -0.114 -1.305) 1.311 28.034 ( 0.189 0.684 -1.232) 1.422 28.049 ( -1.171 -0.631 -1.705) 2.163 35.329 ( 6.867 4.257 -4.959) 9.480 35.408 ( 0.499 -2.263 -5.897) 6.336 35.823 ( -0.231 2.161 0.682) 2.278 35.858 ( -1.979 -0.886 2.958) 3.667 36.036 ( 2.835 1.437 2.089) 3.804 36.053 ( 0.733 0.258 -0.199) 0.802 38.284 ( -8.452 0.140 14.059) 16.405 38.311 ( -10.658 -2.205 12.353) 16.464 ======================= Grid point 140 (49/60) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 0.000 0.000 13.961) 13.961 1.474 ( 0.000 0.000 -11.215) 11.215 1.573 ( 0.000 0.000 -1.448) 1.448 1.613 ( 0.000 0.000 -5.371) 5.371 1.684 ( 0.000 0.000 8.605) 8.605 1.874 ( 0.000 0.000 -9.165) 9.165 3.022 ( 0.000 0.000 15.288) 15.288 3.182 ( 0.000 0.000 -2.510) 2.510 3.534 ( 0.000 0.000 4.455) 4.455 3.549 ( 0.000 0.000 4.517) 4.517 3.660 ( 0.000 0.000 6.933) 6.933 3.812 ( 0.000 0.000 -6.650) 6.650 3.878 ( 0.000 0.000 10.594) 10.594 4.114 ( 0.000 0.000 -10.457) 10.457 4.470 ( 0.000 0.000 7.257) 7.257 4.516 ( 0.000 0.000 -3.010) 3.010 4.552 ( 0.000 0.000 8.395) 8.395 4.682 ( 0.000 0.000 10.590) 10.590 4.722 ( 0.000 0.000 -6.907) 6.907 4.967 ( 0.000 0.000 0.858) 0.858 5.015 ( 0.000 0.000 -4.411) 4.411 5.046 ( 0.000 0.000 -18.666) 18.666 5.209 ( 0.000 0.000 0.156) 0.156 5.262 ( 0.000 0.000 -3.754) 3.754 5.647 ( 0.000 0.000 2.734) 2.734 5.693 ( 0.000 0.000 -2.104) 2.104 5.704 ( 0.000 0.000 32.966) 32.966 5.917 ( 0.000 0.000 4.390) 4.390 6.067 ( 0.000 0.000 0.722) 0.722 6.248 ( 0.000 0.000 18.270) 18.270 6.287 ( 0.000 0.000 6.557) 6.557 6.405 ( 0.000 0.000 -21.518) 21.518 6.467 ( 0.000 0.000 -3.928) 3.928 6.779 ( 0.000 0.000 -25.692) 25.692 6.891 ( 0.000 0.000 15.995) 15.995 7.191 ( 0.000 0.000 -12.951) 12.951 7.251 ( 0.000 0.000 10.099) 10.099 7.356 ( 0.000 0.000 3.362) 3.362 7.521 ( 0.000 0.000 13.473) 13.473 7.834 ( 0.000 0.000 -12.121) 12.121 8.069 ( 0.000 0.000 3.666) 3.666 8.101 ( 0.000 0.000 0.196) 0.196 8.164 ( 0.000 0.000 0.827) 0.827 8.213 ( 0.000 0.000 1.658) 1.658 8.214 ( 0.000 0.000 -1.968) 1.968 8.220 ( 0.000 0.000 0.218) 0.218 9.392 ( 0.000 0.000 10.570) 10.570 9.757 ( 0.000 0.000 -23.286) 23.286 16.997 ( 0.000 0.000 0.861) 0.861 17.009 ( 0.000 0.000 -0.180) 0.180 17.322 ( 0.000 0.000 1.643) 1.643 17.358 ( 0.000 0.000 -1.882) 1.882 17.425 ( 0.000 0.000 2.100) 2.100 17.459 ( 0.000 0.000 -1.439) 1.439 17.671 ( 0.000 0.000 6.029) 6.029 17.746 ( 0.000 0.000 -1.074) 1.074 21.859 ( 0.000 0.000 1.043) 1.043 21.880 ( 0.000 0.000 -1.061) 1.061 21.925 ( 0.000 0.000 1.468) 1.468 21.957 ( 0.000 0.000 -1.728) 1.728 27.908 ( 0.000 0.000 0.275) 0.275 27.912 ( 0.000 0.000 -0.144) 0.144 27.957 ( 0.000 0.000 4.050) 4.050 28.065 ( 0.000 0.000 -6.506) 6.506 35.434 ( 0.000 0.000 4.654) 4.654 35.495 ( 0.000 0.000 -0.095) 0.095 35.514 ( 0.000 0.000 -1.834) 1.834 35.558 ( 0.000 0.000 -6.959) 6.959 35.727 ( 0.000 0.000 1.651) 1.651 35.735 ( 0.000 0.000 0.910) 0.910 39.347 ( 0.000 0.000 6.306) 6.306 39.458 ( 0.000 0.000 -4.041) 4.041 ======================= Grid point 141 (50/60) ======================= q-point: ( 0.14 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( 16.631 0.000 8.110) 18.503 1.588 ( 3.430 0.000 1.383) 3.698 1.605 ( 4.466 0.000 -0.750) 4.529 1.641 ( 3.082 0.000 -4.226) 5.230 1.964 ( 28.836 0.000 -2.132) 28.915 2.017 ( 17.059 0.000 -5.981) 18.077 2.907 ( -9.693 0.000 12.012) 15.435 3.002 ( -12.998 0.000 1.000) 13.036 3.540 ( 0.529 0.000 5.217) 5.244 3.581 ( 1.038 0.000 0.770) 1.292 3.699 ( -5.154 0.000 4.558) 6.881 3.713 ( 2.463 0.000 4.542) 5.167 4.061 ( 11.040 0.000 0.877) 11.075 4.142 ( 3.618 0.000 -6.420) 7.369 4.462 ( -0.706 0.000 6.664) 6.702 4.513 ( -0.130 0.000 -2.414) 2.417 4.559 ( 0.718 0.000 8.284) 8.315 4.725 ( 3.355 0.000 7.246) 7.985 4.734 ( 0.632 0.000 -5.886) 5.920 4.862 ( -5.680 0.000 -5.078) 7.619 4.968 ( -3.115 0.000 -1.210) 3.342 5.106 ( 2.521 0.000 -10.378) 10.680 5.238 ( 2.697 0.000 -1.719) 3.199 5.270 ( 0.895 0.000 -3.121) 3.247 5.632 ( -5.431 0.000 26.196) 26.753 5.730 ( 1.000 0.000 0.423) 1.086 5.783 ( 8.535 0.000 3.244) 9.131 5.960 ( 3.103 0.000 2.207) 3.808 6.056 ( -3.139 0.000 1.305) 3.399 6.197 ( -6.943 0.000 0.186) 6.945 6.204 ( -1.740 0.000 12.827) 12.945 6.344 ( -5.791 0.000 -15.548) 16.591 6.445 ( -0.888 0.000 1.717) 1.933 6.727 ( -2.647 0.000 -17.902) 18.096 6.949 ( 4.420 0.000 12.351) 13.118 7.218 ( 2.133 0.000 -11.661) 11.854 7.282 ( 2.425 0.000 10.110) 10.396 7.420 ( 4.179 0.000 -2.676) 4.962 7.517 ( 1.312 0.000 14.654) 14.713 7.775 ( -2.500 0.000 -8.133) 8.508 8.092 ( -1.045 0.000 0.101) 1.050 8.103 ( 0.004 0.000 -2.437) 2.437 8.154 ( -0.303 0.000 3.655) 3.667 8.201 ( -0.484 0.000 -0.404) 0.630 8.264 ( 4.222 0.000 0.638) 4.270 8.264 ( 3.671 0.000 1.709) 4.050 9.357 ( -3.162 0.000 8.171) 8.762 9.687 ( -6.375 0.000 -21.974) 22.879 17.018 ( 1.885 0.000 0.406) 1.928 17.022 ( 1.247 0.000 0.069) 1.249 17.312 ( -0.920 0.000 1.187) 1.502 17.333 ( -2.325 0.000 -0.629) 2.409 17.414 ( -0.869 0.000 1.331) 1.590 17.442 ( -1.495 0.000 -1.392) 2.043 17.672 ( 0.115 0.000 5.693) 5.694 17.740 ( -0.604 0.000 -0.681) 0.910 21.865 ( 0.519 0.000 0.846) 0.993 21.883 ( 0.266 0.000 -0.955) 0.991 21.934 ( 0.849 0.000 1.245) 1.507 21.963 ( 0.502 0.000 -1.577) 1.655 27.895 ( -0.920 0.000 0.926) 1.305 27.909 ( -0.307 0.000 -0.398) 0.503 27.971 ( 1.085 0.000 2.851) 3.050 28.056 ( -0.761 0.000 -5.452) 5.505 35.367 ( -4.239 0.000 3.484) 5.487 35.435 ( -4.154 0.000 -2.619) 4.910 35.592 ( 5.832 0.000 -1.591) 6.045 35.614 ( 4.307 0.000 -3.940) 5.837 35.786 ( 4.874 0.000 1.771) 5.186 35.792 ( 4.829 0.000 1.207) 4.978 39.202 ( -13.130 0.000 5.563) 14.260 39.280 ( -15.890 0.000 -1.308) 15.944 ======================= Grid point 142 (51/60) ======================= q-point: ( 0.29 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( 1.925 0.000 0.916) 2.131 1.626 ( 1.011 0.000 2.795) 2.972 1.727 ( 4.642 0.000 -0.842) 4.717 1.768 ( 5.548 0.000 -2.295) 6.003 2.545 ( 16.054 0.000 8.108) 17.985 2.651 ( 10.945 0.000 10.720) 15.320 2.711 ( 13.502 0.000 -5.726) 14.666 2.805 ( 6.297 0.000 -3.150) 7.041 3.556 ( 0.935 0.000 5.998) 6.071 3.591 ( 0.072 0.000 2.060) 2.061 3.616 ( -2.616 0.000 5.457) 6.052 3.694 ( -3.389 0.000 -0.697) 3.460 4.268 ( 7.123 0.000 0.592) 7.147 4.288 ( 9.727 0.000 -0.338) 9.733 4.446 ( -0.437 0.000 5.396) 5.414 4.515 ( 0.255 0.000 -2.819) 2.830 4.581 ( 1.348 0.000 7.458) 7.579 4.713 ( -2.746 0.000 -0.451) 2.783 4.764 ( -0.548 0.000 -3.234) 3.280 4.789 ( -1.256 0.000 -9.392) 9.476 4.950 ( 2.105 0.000 8.211) 8.477 5.149 ( 1.725 0.000 -7.105) 7.312 5.305 ( 2.951 0.000 -0.488) 2.991 5.307 ( 2.787 0.000 -1.228) 3.045 5.492 ( -7.147 0.000 19.433) 20.706 5.673 ( -6.573 0.000 -0.065) 6.573 5.814 ( -10.790 0.000 8.119) 13.503 5.882 ( -12.605 0.000 1.191) 12.661 5.928 ( -1.082 0.000 -2.253) 2.499 6.065 ( -4.689 0.000 -2.467) 5.298 6.216 ( -0.983 0.000 -4.032) 4.150 6.232 ( -3.273 0.000 -12.109) 12.543 6.551 ( 12.495 0.000 11.479) 16.967 6.789 ( 9.187 0.000 -9.500) 13.216 7.025 ( 2.113 0.000 10.085) 10.304 7.249 ( 0.099 0.000 -7.882) 7.883 7.330 ( 1.932 0.000 8.236) 8.460 7.434 ( -1.337 0.000 0.629) 1.478 7.647 ( 8.667 0.000 7.264) 11.309 7.798 ( 4.622 0.000 -5.454) 7.149 8.060 ( -3.228 0.000 -2.016) 3.806 8.060 ( -1.724 0.000 -0.897) 1.944 8.141 ( -1.131 0.000 2.525) 2.766 8.186 ( -1.015 0.000 -1.222) 1.588 8.346 ( 3.550 0.000 5.271) 6.355 8.358 ( 3.769 0.000 2.498) 4.521 9.277 ( -3.799 0.000 1.544) 4.100 9.512 ( -9.596 0.000 -18.784) 21.094 17.059 ( 2.222 0.000 0.672) 2.321 17.071 ( 3.051 0.000 -0.597) 3.109 17.269 ( -3.554 0.000 1.073) 3.712 17.281 ( -2.147 0.000 -0.182) 2.155 17.395 ( -0.849 0.000 0.440) 0.956 17.407 ( -1.556 0.000 -0.842) 1.770 17.676 ( 0.301 0.000 4.785) 4.795 17.723 ( -0.961 0.000 0.402) 1.042 21.878 ( 0.640 0.000 0.463) 0.790 21.890 ( 0.284 0.000 -0.677) 0.734 21.956 ( 1.117 0.000 0.654) 1.294 21.975 ( 0.561 0.000 -1.187) 1.313 27.877 ( -0.722 0.000 0.824) 1.096 27.897 ( -0.858 0.000 -0.885) 1.232 27.996 ( 1.219 0.000 1.523) 1.951 28.041 ( -0.550 0.000 -3.054) 3.103 35.293 ( -2.488 0.000 2.660) 3.642 35.351 ( -3.636 0.000 -2.637) 4.491 35.709 ( 4.012 0.000 -2.683) 4.826 35.716 ( 4.847 0.000 -3.534) 5.999 35.917 ( 7.663 0.000 2.581) 8.086 35.923 ( 7.505 0.000 1.909) 7.744 38.853 ( -18.340 0.000 4.402) 18.860 38.872 ( -20.618 0.000 3.451) 20.905 ======================= Grid point 143 (52/60) ======================= q-point: ( 0.43 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( 0.391 0.000 2.597) 2.627 1.642 ( 0.250 0.000 1.615) 1.635 1.817 ( 3.311 0.000 -0.652) 3.374 1.840 ( 1.324 0.000 -2.278) 2.634 2.493 ( -4.087 0.000 8.252) 9.209 2.504 ( -5.091 0.000 7.925) 9.419 3.267 ( 16.285 0.000 -3.951) 16.757 3.269 ( 16.765 0.000 -3.294) 17.086 3.577 ( 1.349 0.000 5.621) 5.780 3.588 ( 0.002 0.000 3.996) 3.996 3.603 ( 1.092 0.000 3.909) 4.058 3.627 ( -2.006 0.000 1.930) 2.784 4.381 ( 2.491 0.000 2.766) 3.722 4.390 ( 0.361 0.000 3.226) 3.246 4.495 ( 3.999 0.000 -2.164) 4.547 4.521 ( 0.312 0.000 -4.368) 4.379 4.615 ( 1.822 0.000 5.092) 5.408 4.656 ( -2.303 0.000 1.489) 2.742 4.742 ( -0.207 0.000 -4.267) 4.272 4.765 ( -1.468 0.000 -6.132) 6.305 5.015 ( 3.489 0.000 7.341) 8.128 5.121 ( -5.673 0.000 0.053) 5.673 5.363 ( 0.668 0.000 -0.240) 0.709 5.370 ( -2.494 0.000 10.416) 10.710 5.372 ( 4.413 0.000 -0.934) 4.510 5.501 ( -6.881 0.000 2.070) 7.186 5.593 ( -6.693 0.000 6.062) 9.030 5.600 ( -9.860 0.000 1.513) 9.975 5.943 ( 1.749 0.000 -4.366) 4.703 5.995 ( -2.779 0.000 -4.455) 5.250 6.177 ( -1.437 0.000 -4.196) 4.435 6.179 ( -1.660 0.000 -6.523) 6.731 6.838 ( 12.175 0.000 9.862) 15.668 7.008 ( -2.250 0.000 9.880) 10.133 7.031 ( 9.315 0.000 -6.836) 11.554 7.201 ( -5.056 0.000 -5.328) 7.345 7.366 ( 1.590 0.000 5.219) 5.456 7.400 ( -1.726 0.000 3.372) 3.789 7.814 ( 6.689 0.000 3.613) 7.603 7.896 ( 1.069 0.000 -2.795) 2.992 8.004 ( -0.140 0.000 -2.352) 2.356 8.031 ( -1.075 0.000 -3.273) 3.445 8.119 ( -0.312 0.000 3.041) 3.057 8.150 ( -2.444 0.000 0.179) 2.450 8.399 ( 1.476 0.000 6.967) 7.122 8.406 ( 0.890 0.000 5.202) 5.277 9.235 ( 0.718 0.000 -7.308) 7.343 9.324 ( -7.421 0.000 -14.368) 16.171 17.112 ( 2.681 0.000 1.206) 2.940 17.134 ( 2.255 0.000 -0.905) 2.430 17.200 ( -2.267 0.000 1.058) 2.502 17.225 ( -2.931 0.000 -1.325) 3.216 17.382 ( -0.336 0.000 0.195) 0.388 17.384 ( -0.577 0.000 -0.085) 0.583 17.685 ( 0.620 0.000 3.462) 3.517 17.702 ( -0.934 0.000 1.901) 2.118 21.889 ( 0.391 0.000 0.076) 0.398 21.893 ( 0.007 0.000 -0.311) 0.311 21.976 ( 0.673 0.000 -0.042) 0.674 21.982 ( 0.067 0.000 -0.662) 0.666 27.869 ( 0.018 0.000 0.044) 0.048 27.878 ( -0.776 0.000 -0.730) 1.065 28.019 ( 0.864 0.000 0.391) 0.948 28.032 ( -0.439 0.000 -0.980) 1.074 35.267 ( -0.009 0.000 0.935) 0.935 35.290 ( -2.067 0.000 -1.155) 2.367 35.768 ( 1.582 0.000 -2.621) 3.061 35.775 ( 0.990 0.000 -3.387) 3.529 36.068 ( 4.885 0.000 2.261) 5.383 36.068 ( 4.731 0.000 2.253) 5.240 38.529 ( -9.583 0.000 5.420) 11.010 38.533 ( -9.628 0.000 4.582) 10.663 ======================= Grid point 147 (53/60) ======================= q-point: ( 0.00 0.20 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 0.000 -2.696 6.809) 7.323 1.297 ( 0.000 -9.275 -5.420) 10.743 1.614 ( 0.000 1.600 0.388) 1.647 1.678 ( 0.000 2.634 -1.331) 2.951 1.813 ( 0.000 11.256 3.541) 11.800 1.973 ( 0.000 7.080 -8.758) 11.262 3.034 ( 0.000 0.674 10.554) 10.576 3.132 ( 0.000 -4.110 -1.090) 4.252 3.515 ( 0.000 -3.091 3.895) 4.973 3.522 ( 0.000 -1.076 3.410) 3.576 3.676 ( 0.000 3.041 10.800) 11.220 3.857 ( 0.000 3.849 -6.726) 7.750 3.949 ( 0.000 5.038 10.279) 11.447 4.132 ( 0.000 -0.955 -4.040) 4.151 4.420 ( 0.000 -4.216 3.615) 5.554 4.421 ( 0.000 -5.031 0.453) 5.052 4.512 ( 0.000 -8.979 -1.431) 9.092 4.534 ( 0.000 -0.694 -3.480) 3.549 4.727 ( 0.000 -14.839 -4.566) 15.525 4.736 ( 0.000 -2.623 -3.296) 4.212 5.063 ( 0.000 8.644 7.671) 11.557 5.294 ( 0.000 9.655 -9.289) 13.398 5.310 ( 0.000 3.010 1.416) 3.327 5.320 ( 0.000 8.626 -3.722) 9.395 5.635 ( 0.000 -0.803 1.308) 1.535 5.651 ( 0.000 -0.780 2.673) 2.785 5.826 ( 0.000 6.384 15.955) 17.185 5.853 ( 0.000 -7.338 6.746) 9.967 5.968 ( 0.000 -6.616 -2.113) 6.946 6.075 ( 0.000 -9.981 0.138) 9.982 6.305 ( 0.000 1.780 5.347) 5.635 6.356 ( 0.000 4.757 10.076) 11.143 6.756 ( 0.000 11.346 -7.718) 13.722 6.773 ( 0.000 -0.576 -18.849) 18.858 6.906 ( 0.000 1.605 13.907) 13.999 7.173 ( 0.000 -2.001 -9.948) 10.147 7.216 ( 0.000 -3.641 6.598) 7.536 7.260 ( 0.000 -7.420 3.343) 8.138 7.481 ( 0.000 -3.029 10.089) 10.533 7.760 ( 0.000 -6.121 -12.017) 13.486 7.972 ( 0.000 -4.777 1.764) 5.092 8.016 ( 0.000 -3.114 -2.069) 3.739 8.229 ( 0.000 4.019 3.746) 5.494 8.250 ( 0.000 4.526 1.822) 4.879 8.326 ( 0.000 6.606 0.989) 6.680 8.349 ( 0.000 6.606 -0.183) 6.609 9.422 ( 0.000 2.689 7.235) 7.718 9.729 ( 0.000 -2.853 -20.962) 21.155 17.027 ( 0.000 2.334 0.745) 2.450 17.035 ( 0.000 1.790 -0.024) 1.791 17.222 ( 0.000 -5.238 1.139) 5.360 17.255 ( 0.000 -6.146 -2.150) 6.512 17.502 ( 0.000 3.786 1.965) 4.265 17.522 ( 0.000 2.950 -0.319) 2.967 17.665 ( 0.000 -0.346 5.249) 5.260 17.730 ( 0.000 -1.378 -0.696) 1.544 21.864 ( 0.000 0.453 1.049) 1.142 21.884 ( 0.000 0.314 -0.875) 0.930 21.922 ( 0.000 -0.224 1.187) 1.208 21.951 ( 0.000 -0.548 -1.625) 1.715 27.883 ( 0.000 -1.314 0.780) 1.529 27.898 ( 0.000 -0.756 -0.554) 0.937 28.002 ( 0.000 2.654 2.157) 3.420 28.071 ( 0.000 0.333 -4.762) 4.774 35.146 ( 0.000 -11.569 3.600) 12.117 35.238 ( 0.000 -12.269 -5.258) 13.348 35.748 ( 0.000 3.249 1.787) 3.708 35.758 ( 0.000 3.166 0.743) 3.252 35.834 ( 0.000 14.574 -0.304) 14.577 35.858 ( 0.000 12.722 -2.397) 12.946 39.303 ( 0.000 -3.557 5.267) 6.356 39.389 ( 0.000 -5.681 -2.709) 6.294 ======================= Grid point 148 (54/60) ======================= q-point: ( 0.14 0.20 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( 12.460 -7.026 -0.774) 14.325 1.410 ( 7.235 -7.059 -0.657) 10.129 1.726 ( 6.309 7.113 4.769) 10.637 1.832 ( 3.124 9.113 5.317) 11.004 1.983 ( 27.272 2.768 -4.810) 27.831 2.086 ( 16.572 4.978 -6.840) 18.607 2.900 ( -10.999 -0.854 6.649) 12.881 2.970 ( -12.418 -2.797 3.237) 13.135 3.496 ( -1.802 -3.395 3.243) 5.029 3.524 ( -0.518 -3.007 4.346) 5.310 3.706 ( 1.646 3.772 4.208) 5.886 3.870 ( 1.455 9.083 5.853) 10.903 4.076 ( 9.033 1.519 0.265) 9.164 4.170 ( 4.355 0.064 -1.582) 4.634 4.408 ( -1.042 -4.216 3.775) 5.755 4.424 ( 0.610 -6.144 1.387) 6.328 4.503 ( 0.397 -5.092 -1.335) 5.279 4.574 ( 1.501 -6.215 -8.131) 10.343 4.663 ( -1.414 -7.536 -3.256) 8.330 4.824 ( 3.722 -6.570 -0.011) 7.551 5.013 ( -2.637 9.115 6.243) 11.359 5.201 ( -5.175 1.362 0.221) 5.355 5.318 ( 1.034 10.395 -10.682) 14.941 5.380 ( 3.153 4.564 2.108) 5.934 5.649 ( -0.731 -2.854 2.624) 3.945 5.674 ( -3.445 1.278 8.960) 9.684 5.830 ( 5.481 0.441 3.698) 6.626 5.936 ( -2.714 -4.893 -2.097) 5.975 5.967 ( 6.790 -0.395 5.362) 8.660 6.154 ( 5.746 -5.899 5.031) 9.650 6.218 ( -7.648 1.375 4.311) 8.886 6.308 ( -3.545 6.065 8.154) 10.762 6.615 ( -7.336 5.525 -10.438) 13.904 6.719 ( -4.654 -0.132 -9.011) 10.143 6.975 ( 3.986 2.255 8.530) 9.682 7.194 ( 1.913 -2.559 -9.217) 9.755 7.240 ( 2.369 -3.199 8.468) 9.356 7.336 ( 4.746 -7.181 -0.557) 8.626 7.478 ( 0.495 -3.031 8.067) 8.632 7.750 ( 0.462 -3.244 -7.398) 8.091 7.958 ( -0.662 -4.822 -1.058) 4.981 8.076 ( 3.954 -5.005 -0.819) 6.431 8.210 ( -1.258 3.082 3.463) 4.803 8.246 ( -0.919 4.864 1.754) 5.252 8.292 ( -1.759 6.068 -1.074) 6.409 8.398 ( 2.600 5.563 1.909) 6.431 9.391 ( -2.807 2.959 5.798) 7.089 9.673 ( -5.197 -1.830 -19.575) 20.336 16.989 ( -1.332 -1.079 0.071) 1.716 17.089 ( 2.676 4.139 0.396) 4.944 17.205 ( -1.399 -8.438 0.769) 8.587 17.264 ( 0.501 -3.325 -1.701) 3.768 17.412 ( -4.830 2.909 0.475) 5.658 17.525 ( -1.976 0.980 1.555) 2.699 17.698 ( 2.454 2.325 4.146) 5.349 17.749 ( 1.390 0.658 0.113) 1.542 21.868 ( 0.361 0.302 0.764) 0.897 21.887 ( 0.202 0.235 -0.667) 0.736 21.931 ( 0.876 -0.183 0.883) 1.257 21.958 ( 0.624 -0.429 -1.381) 1.575 27.879 ( -0.392 -0.992 0.423) 1.148 27.895 ( -0.164 -0.924 -0.260) 0.974 28.002 ( -0.004 2.145 1.409) 2.566 28.063 ( -0.588 0.463 -3.716) 3.791 35.137 ( -0.030 -9.242 1.930) 9.442 35.301 ( 4.758 -12.216 -4.113) 13.740 35.743 ( -4.810 14.343 -0.907) 15.155 35.779 ( 3.903 2.888 1.272) 5.019 35.830 ( 5.384 2.616 1.642) 6.207 35.907 ( 1.363 10.697 -1.798) 10.932 39.155 ( -13.376 -3.628 4.370) 14.532 39.230 ( -14.272 -4.349 0.052) 14.920 ======================= Grid point 149 (55/60) ======================= q-point: ( 0.29 0.20 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 5.327 -3.324 1.231) 6.398 1.605 ( 7.646 -5.335 -2.978) 9.788 1.753 ( -0.652 6.677 4.570) 8.118 1.883 ( 0.836 5.464 -0.216) 5.532 2.570 ( 8.922 1.657 6.491) 11.157 2.655 ( -6.575 -0.830 7.245) 9.819 2.714 ( 29.788 1.020 -5.695) 30.345 2.790 ( 13.862 -1.058 -0.607) 13.916 3.453 ( -2.046 -4.590 4.135) 6.508 3.489 ( -2.585 -4.322 4.792) 6.951 3.743 ( 2.065 7.052 2.110) 7.646 3.874 ( -0.989 11.784 3.597) 12.361 4.251 ( 6.902 -1.538 2.592) 7.531 4.312 ( 7.319 0.567 0.500) 7.358 4.389 ( -0.224 -4.870 2.424) 5.444 4.449 ( 1.676 -5.158 1.377) 5.595 4.523 ( 1.119 -3.523 -3.320) 4.969 4.557 ( -1.818 -9.482 -8.354) 12.767 4.694 ( 2.935 -3.551 -2.184) 5.099 4.843 ( -1.722 -1.818 -2.036) 3.227 5.025 ( 3.398 7.333 9.453) 12.437 5.128 ( -1.164 -3.306 2.713) 4.432 5.333 ( -0.810 9.602 -9.672) 13.653 5.423 ( -0.657 -3.019 1.780) 3.566 5.545 ( -6.730 3.668 10.825) 13.264 5.619 ( -1.298 2.448 1.073) 2.972 5.788 ( -11.048 -3.749 4.828) 12.626 5.860 ( -8.451 -2.570 0.276) 8.838 6.007 ( -0.402 6.624 1.836) 6.886 6.054 ( -5.761 -0.582 -1.536) 5.991 6.154 ( -4.100 1.053 6.013) 7.354 6.343 ( 1.258 5.193 -7.445) 9.164 6.587 ( 7.541 2.292 5.834) 9.806 6.759 ( 10.524 -2.542 -8.424) 13.718 7.044 ( 2.182 1.602 7.733) 8.193 7.229 ( 0.328 -1.880 -6.848) 7.110 7.281 ( 1.584 -3.469 7.819) 8.700 7.382 ( -0.408 -4.302 -1.312) 4.516 7.554 ( 6.438 -7.162 3.347) 10.196 7.813 ( 4.805 -3.055 -1.234) 5.827 7.943 ( -0.447 -2.770 -2.692) 3.889 8.150 ( 2.217 -3.275 -1.019) 4.084 8.185 ( -0.990 0.531 3.444) 3.622 8.212 ( -1.575 4.400 1.980) 5.075 8.259 ( -1.259 3.355 -1.718) 3.974 8.424 ( -0.551 2.628 2.530) 3.690 9.322 ( -3.151 3.707 1.762) 5.175 9.529 ( -7.910 0.635 -16.028) 17.885 16.978 ( 0.270 -4.071 -0.253) 4.088 17.115 ( -1.434 -3.637 0.149) 3.912 17.184 ( 0.556 -2.238 0.591) 2.381 17.266 ( -0.443 -0.201 -1.330) 1.416 17.344 ( -1.180 1.694 0.232) 2.077 17.465 ( -3.255 -1.026 1.128) 3.594 17.742 ( 1.669 4.746 4.005) 6.430 17.774 ( 0.820 3.766 1.068) 4.000 21.878 ( 0.497 0.036 0.307) 0.585 21.891 ( 0.154 0.029 -0.391) 0.421 21.954 ( 1.192 -0.070 0.340) 1.241 21.973 ( 0.685 -0.204 -0.923) 1.167 27.869 ( -0.405 -0.445 -0.029) 0.602 27.891 ( -0.339 -0.680 -0.241) 0.797 28.003 ( 0.194 0.874 0.202) 0.918 28.050 ( -0.635 0.470 -1.623) 1.805 35.161 ( 2.429 -4.852 0.775) 5.481 35.381 ( 1.194 -6.665 -3.599) 7.668 35.676 ( -0.211 8.611 -1.290) 8.710 35.896 ( 0.737 2.701 0.387) 2.827 35.916 ( 5.421 5.341 -0.762) 7.648 35.964 ( 6.910 1.874 2.185) 7.485 38.804 ( -18.086 -2.980 4.093) 18.781 38.860 ( -19.007 -2.065 3.860) 19.505 ======================= Grid point 150 (56/60) ======================= q-point: ( 0.43 0.20 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( 3.284 0.328 2.159) 3.944 1.680 ( -1.182 2.022 1.653) 2.867 1.793 ( 5.032 -0.552 0.962) 5.153 1.874 ( -2.023 1.476 -0.688) 2.597 2.461 ( -4.055 -2.461 5.148) 7.000 2.481 ( -5.643 -2.160 4.834) 7.738 3.296 ( 17.936 1.123 1.092) 18.004 3.315 ( 16.614 3.041 -0.704) 16.905 3.429 ( 0.283 -3.599 2.335) 4.300 3.436 ( -1.656 -5.466 4.667) 7.376 3.797 ( 3.175 10.080 3.148) 11.026 3.849 ( -1.339 11.872 2.936) 12.303 4.347 ( 1.983 -3.840 5.327) 6.860 4.360 ( 0.041 -3.258 4.506) 5.560 4.449 ( 2.396 -3.956 -3.975) 6.099 4.472 ( -0.395 -3.716 -3.667) 5.236 4.539 ( 1.459 -5.347 -4.755) 7.303 4.550 ( 0.683 -5.036 -4.655) 6.892 4.747 ( 2.082 -0.522 -0.922) 2.336 4.794 ( -2.481 0.772 -2.211) 3.412 5.099 ( 3.268 6.133 8.400) 10.902 5.165 ( 4.369 -7.969 4.138) 9.986 5.219 ( -8.553 5.910 -1.895) 10.567 5.308 ( -8.426 -10.108 1.448) 13.239 5.455 ( -1.306 5.194 8.069) 9.685 5.537 ( -9.388 2.108 0.971) 9.670 5.620 ( 0.805 6.213 1.467) 6.435 5.675 ( -4.319 2.076 0.313) 4.802 5.995 ( -0.103 0.332 2.897) 2.917 6.023 ( -1.363 6.799 3.502) 7.769 6.121 ( 3.298 -2.115 -3.872) 5.509 6.243 ( -6.968 3.173 -8.177) 11.202 6.859 ( 12.962 2.193 6.192) 14.531 7.009 ( 10.427 -0.995 -3.796) 11.141 7.038 ( -3.332 2.475 5.731) 7.076 7.178 ( -5.230 -1.678 -2.958) 6.239 7.315 ( 1.645 -3.652 3.022) 5.018 7.352 ( -1.880 -3.648 1.408) 4.339 7.705 ( 7.363 -8.186 0.491) 11.021 7.831 ( -3.857 -7.593 -0.711) 8.546 8.007 ( 6.004 1.578 -0.242) 6.212 8.116 ( -3.958 1.804 0.652) 4.398 8.177 ( 0.213 3.050 0.859) 3.176 8.197 ( -1.239 2.251 -0.390) 2.598 8.282 ( 3.750 -3.888 1.627) 5.642 8.372 ( -4.070 -1.388 2.251) 4.854 9.291 ( 0.949 4.224 -4.398) 6.171 9.371 ( -6.363 3.124 -10.962) 13.054 17.001 ( 1.891 -6.461 -0.328) 6.741 17.055 ( -3.158 -8.013 -0.106) 8.613 17.215 ( 1.681 2.517 -0.023) 3.027 17.247 ( -1.304 1.654 -0.518) 2.169 17.354 ( 1.625 -0.279 0.113) 1.652 17.401 ( -2.735 -1.144 0.504) 3.007 17.769 ( 0.894 5.780 3.437) 6.784 17.780 ( -0.181 5.600 2.295) 6.055 21.887 ( 0.369 -0.134 -0.001) 0.393 21.892 ( -0.088 -0.132 -0.201) 0.256 21.976 ( 0.722 0.004 -0.127) 0.733 21.982 ( 0.105 -0.037 -0.513) 0.525 27.867 ( 0.289 -0.053 -0.319) 0.433 27.879 ( -0.729 -0.034 -0.438) 0.851 28.015 ( 0.896 -0.078 -0.153) 0.912 28.035 ( -0.899 0.041 -0.481) 1.021 35.235 ( 4.442 -0.517 -0.381) 4.488 35.334 ( -4.463 0.943 -1.818) 4.911 35.739 ( 4.859 0.962 -2.290) 5.457 35.838 ( -4.106 2.316 -2.204) 5.204 36.064 ( 5.189 0.468 1.814) 5.517 36.084 ( 3.313 0.637 2.265) 4.063 38.504 ( -8.000 -1.397 5.180) 9.633 38.530 ( -10.185 -0.940 5.079) 11.420 ======================= Grid point 154 (57/60) ======================= q-point: ( 0.00 0.40 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 0.000 -2.109 -1.621) 2.660 1.141 ( 0.000 -4.486 -4.192) 6.140 1.677 ( 0.000 3.119 4.868) 5.782 1.711 ( 0.000 0.172 3.399) 3.404 2.034 ( 0.000 7.728 -1.458) 7.865 2.093 ( 0.000 2.431 -5.757) 6.249 3.032 ( 0.000 -0.669 2.168) 2.269 3.047 ( 0.000 -2.771 -0.036) 2.771 3.475 ( 0.000 -0.006 5.488) 5.488 3.496 ( 0.000 -1.305 3.706) 3.929 3.783 ( 0.000 6.559 10.787) 12.624 3.919 ( 0.000 -2.181 0.215) 2.191 4.033 ( 0.000 -2.133 2.760) 3.488 4.043 ( 0.000 2.334 6.221) 6.644 4.301 ( 0.000 -3.142 -4.505) 5.492 4.393 ( 0.000 -5.623 -5.201) 7.659 4.419 ( 0.000 -0.381 1.299) 1.353 4.435 ( 0.000 -4.459 -2.050) 4.907 4.565 ( 0.000 2.787 -6.086) 6.693 4.661 ( 0.000 -4.404 -10.022) 10.947 5.257 ( 0.000 7.591 11.016) 13.378 5.341 ( 0.000 -1.570 -0.377) 1.614 5.366 ( 0.000 3.472 7.102) 7.905 5.482 ( 0.000 -2.127 8.956) 9.205 5.625 ( 0.000 -0.071 0.014) 0.073 5.639 ( 0.000 -0.639 -1.259) 1.412 5.735 ( 0.000 3.291 -7.397) 8.096 5.845 ( 0.000 -4.492 -7.890) 9.080 5.934 ( 0.000 2.821 4.715) 5.495 5.975 ( 0.000 -1.921 0.432) 1.969 6.359 ( 0.000 3.211 2.933) 4.349 6.423 ( 0.000 -0.542 3.382) 3.425 6.769 ( 0.000 1.974 6.465) 6.759 6.855 ( 0.000 -2.575 11.465) 11.750 6.963 ( 0.000 3.800 9.244) 9.995 7.071 ( 0.000 -6.204 3.378) 7.065 7.147 ( 0.000 -1.257 -0.835) 1.509 7.157 ( 0.000 -1.745 -7.045) 7.258 7.463 ( 0.000 3.000 -3.001) 4.243 7.597 ( 0.000 -8.140 -11.228) 13.869 7.943 ( 0.000 0.895 1.275) 1.558 7.971 ( 0.000 -1.457 -1.295) 1.950 8.307 ( 0.000 2.389 1.637) 2.896 8.318 ( 0.000 1.421 0.560) 1.527 8.446 ( 0.000 3.907 3.892) 5.514 8.460 ( 0.000 2.801 3.121) 4.194 9.505 ( 0.000 5.144 -2.494) 5.717 9.631 ( 0.000 -5.959 -13.777) 15.011 17.049 ( 0.000 -0.275 -0.274) 0.388 17.057 ( 0.000 -0.366 -0.851) 0.927 17.166 ( 0.000 -0.377 0.338) 0.506 17.167 ( 0.000 -1.184 -0.092) 1.188 17.554 ( 0.000 1.145 2.232) 2.509 17.559 ( 0.000 0.620 1.400) 1.531 17.667 ( 0.000 0.752 2.606) 2.713 17.695 ( 0.000 -1.659 0.264) 1.680 21.877 ( 0.000 0.648 0.979) 1.174 21.887 ( 0.000 -0.214 0.256) 0.334 21.921 ( 0.000 0.366 -0.206) 0.420 21.936 ( 0.000 -0.805 -1.271) 1.504 27.870 ( 0.000 0.079 -0.064) 0.102 27.881 ( 0.000 -0.789 -0.964) 1.246 28.050 ( 0.000 1.674 0.436) 1.730 28.072 ( 0.000 -0.402 -1.848) 1.891 34.993 ( 0.000 -2.517 0.923) 2.681 35.036 ( 0.000 -6.173 -3.171) 6.940 35.806 ( 0.000 1.731 1.813) 2.507 35.809 ( 0.000 1.419 1.485) 2.054 36.071 ( 0.000 5.841 -1.439) 6.016 36.071 ( 0.000 6.070 -1.616) 6.281 39.236 ( 0.000 -1.564 2.854) 3.255 39.267 ( 0.000 -4.421 0.062) 4.422 ======================= Grid point 155 (58/60) ======================= q-point: ( 0.14 0.40 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 10.788 -2.837 -2.882) 11.521 1.295 ( 10.870 -3.514 -2.138) 11.623 1.867 ( 10.831 5.263 8.292) 14.621 1.926 ( 10.474 0.018 8.440) 13.451 2.105 ( 15.902 6.507 -6.049) 18.215 2.168 ( 13.521 1.213 -7.135) 15.336 2.875 ( -12.333 -0.626 0.925) 12.384 2.903 ( -12.060 -2.922 2.071) 12.580 3.452 ( -2.066 -0.174 5.098) 5.504 3.475 ( -1.746 -1.827 4.359) 5.039 3.833 ( 3.580 7.791 6.653) 10.852 4.003 ( 4.949 -3.809 7.226) 9.551 4.089 ( 5.466 1.753 2.348) 6.202 4.129 ( 7.654 0.836 2.805) 8.195 4.300 ( 0.215 -3.487 -5.097) 6.179 4.365 ( -2.998 -4.016 0.486) 5.035 4.400 ( -0.074 -1.304 -7.500) 7.613 4.444 ( 0.000 -3.418 -4.110) 5.346 4.604 ( 3.085 2.000 -3.851) 5.324 4.699 ( 3.359 -5.690 -6.676) 9.393 5.159 ( -6.062 3.371 7.308) 10.075 5.211 ( -7.433 -1.110 1.373) 7.640 5.387 ( 0.011 2.381 6.756) 7.164 5.474 ( 1.008 -0.937 7.080) 7.212 5.656 ( 1.017 4.223 -2.529) 5.026 5.717 ( 0.443 -0.478 0.816) 1.044 5.797 ( 2.629 1.172 -3.802) 4.768 5.849 ( -0.784 -2.538 -2.092) 3.381 6.044 ( 12.249 4.044 1.359) 12.971 6.093 ( 9.401 -1.020 4.327) 10.399 6.267 ( -7.896 3.736 1.703) 8.900 6.375 ( -2.454 -2.699 -0.955) 3.771 6.649 ( -8.292 2.323 5.559) 10.249 6.725 ( -8.815 -1.814 8.166) 12.152 7.022 ( 2.960 2.106 6.507) 7.452 7.103 ( 2.849 -5.433 1.451) 6.304 7.187 ( 2.808 -1.178 2.762) 4.111 7.202 ( 3.359 -2.999 -2.283) 5.049 7.465 ( 0.140 3.350 -4.599) 5.691 7.607 ( 0.980 -8.482 -9.192) 12.546 7.942 ( 0.334 1.885 -0.054) 1.915 7.994 ( 1.766 -2.806 -0.605) 3.370 8.279 ( -2.176 2.712 1.555) 3.809 8.307 ( -1.479 0.520 0.246) 1.587 8.426 ( -1.320 5.395 2.469) 6.079 8.479 ( 0.674 1.023 3.688) 3.886 9.478 ( -2.447 5.163 -2.327) 6.169 9.596 ( -3.248 -5.162 -12.495) 13.904 16.978 ( -3.500 0.660 -0.495) 3.596 17.043 ( -3.389 -5.610 -0.851) 6.609 17.177 ( 2.960 3.553 0.490) 4.650 17.227 ( 2.699 -1.298 -0.141) 2.998 17.463 ( -5.021 2.051 0.760) 5.477 17.506 ( -4.313 -1.870 1.457) 4.921 17.742 ( 4.561 1.452 2.814) 5.553 17.758 ( 4.203 -0.029 1.494) 4.461 21.877 ( 0.104 0.531 0.613) 0.818 21.887 ( 0.015 -0.282 0.165) 0.327 21.933 ( 0.978 0.394 -0.179) 1.070 21.945 ( 0.851 -0.689 -0.941) 1.443 27.868 ( -0.172 -0.009 -0.214) 0.275 27.877 ( -0.287 -0.740 -0.825) 1.144 28.044 ( -0.539 1.579 0.154) 1.676 28.066 ( -0.537 -0.403 -1.358) 1.515 35.025 ( 3.198 -0.999 0.068) 3.351 35.091 ( 4.861 -6.881 -2.854) 8.895 35.836 ( 3.370 2.350 1.820) 4.493 35.860 ( 3.981 0.352 1.998) 4.468 36.006 ( -4.327 8.191 -1.673) 9.414 36.065 ( -2.039 2.822 -1.736) 3.890 39.094 ( -12.788 -1.103 2.890) 13.157 39.128 ( -12.551 -4.059 1.731) 13.304 ======================= Grid point 156 (59/60) ======================= q-point: ( 0.29 0.40 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 8.886 -0.842 0.258) 8.929 1.513 ( 9.843 -2.869 -1.576) 10.373 1.899 ( -2.880 5.838 5.007) 8.213 1.958 ( -2.311 0.745 2.887) 3.772 2.587 ( -7.748 0.357 1.100) 7.833 2.616 ( -10.396 -2.194 0.005) 10.625 2.746 ( 32.213 1.723 -0.487) 32.262 2.775 ( 29.654 -0.734 1.357) 29.695 3.404 ( -1.903 -0.124 5.367) 5.696 3.426 ( -2.581 -1.833 5.306) 6.178 3.916 ( 4.426 9.252 4.103) 11.046 4.090 ( 3.263 -0.049 7.009) 7.732 4.180 ( 1.831 2.072 5.482) 6.140 4.299 ( 3.489 -0.961 -5.190) 6.327 4.306 ( 1.211 -2.782 4.343) 5.297 4.338 ( 3.145 -5.667 -7.362) 9.808 4.402 ( 0.699 -1.771 -7.281) 7.526 4.442 ( 0.056 -3.770 -6.720) 7.706 4.679 ( 3.963 2.348 -2.215) 5.111 4.773 ( 2.934 -4.946 -2.366) 6.219 5.061 ( -3.258 -1.058 4.123) 5.360 5.092 ( -3.608 -3.508 3.551) 6.159 5.372 ( -1.642 6.010 6.712) 9.158 5.512 ( 2.195 -0.383 3.928) 4.516 5.601 ( -9.286 2.463 -0.923) 9.651 5.669 ( -4.340 -0.034 2.407) 4.963 5.778 ( -2.639 2.742 1.194) 3.989 5.809 ( -4.517 -1.139 -1.544) 4.907 6.043 ( -7.263 0.317 1.193) 7.367 6.069 ( -5.281 -0.815 2.090) 5.738 6.301 ( -0.635 10.441 8.981) 13.786 6.435 ( -1.454 0.873 1.908) 2.553 6.617 ( 7.951 1.074 2.919) 8.537 6.683 ( 15.129 -4.446 -5.529) 16.710 7.084 ( 2.831 2.316 4.615) 5.889 7.170 ( 2.741 -4.386 -1.649) 5.429 7.230 ( 1.301 -0.689 5.197) 5.401 7.263 ( 2.074 -4.789 1.842) 5.534 7.467 ( 0.043 2.345 -5.557) 6.032 7.630 ( 0.609 -10.620 -6.036) 12.231 7.967 ( 2.214 2.786 -1.084) 3.720 8.039 ( 2.471 -4.171 -0.504) 4.874 8.223 ( -3.078 2.260 1.252) 4.019 8.258 ( -2.930 -0.575 -0.122) 2.989 8.391 ( -1.894 6.300 1.084) 6.667 8.467 ( -2.033 -0.193 2.393) 3.146 9.416 ( -3.000 4.801 -2.106) 6.040 9.506 ( -4.954 -2.993 -9.330) 10.979 16.919 ( -2.045 -0.742 -0.749) 2.301 16.967 ( -3.351 -5.389 -0.869) 6.405 17.238 ( 2.401 2.989 0.517) 3.868 17.272 ( 1.514 -0.133 -0.329) 1.555 17.377 ( -3.019 1.442 0.422) 3.372 17.419 ( -3.666 -2.477 0.565) 4.460 17.822 ( 3.023 2.448 3.422) 5.181 17.837 ( 2.944 1.293 2.338) 3.976 21.881 ( 0.223 0.287 0.171) 0.402 21.888 ( 0.038 -0.297 -0.022) 0.301 21.957 ( 1.195 0.319 -0.154) 1.247 21.966 ( 0.950 -0.437 -0.541) 1.177 27.865 ( -0.026 0.100 -0.507) 0.517 27.874 ( 0.055 -0.736 -0.512) 0.898 28.029 ( -0.761 1.318 -0.245) 1.541 28.050 ( -0.896 -0.541 -0.585) 1.200 35.124 ( 6.002 1.460 -0.944) 6.249 35.216 ( 6.347 -6.756 -3.082) 9.769 35.876 ( -4.701 6.959 -0.525) 8.414 35.922 ( 2.248 0.931 1.857) 3.061 35.990 ( 5.188 0.912 1.195) 5.401 36.008 ( -1.001 0.955 -1.761) 2.240 38.763 ( -16.786 -0.241 4.094) 17.280 38.797 ( -17.190 -3.016 4.028) 17.911 ======================= Grid point 157 (60/60) ======================= q-point: ( 0.43 0.40 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( 6.404 1.780 2.136) 6.981 1.691 ( 5.709 -1.195 0.506) 5.855 1.825 ( -2.672 3.194 4.671) 6.257 1.880 ( -4.880 -1.202 2.407) 5.573 2.415 ( -4.395 -1.107 0.041) 4.532 2.429 ( -5.470 -2.100 -0.480) 5.879 3.273 ( 8.700 -1.000 8.174) 11.980 3.294 ( 6.988 -2.758 7.835) 10.855 3.442 ( 9.723 2.690 0.318) 10.094 3.449 ( 9.397 2.071 -0.164) 9.624 4.016 ( 4.938 10.313 4.263) 12.203 4.099 ( -2.382 10.246 3.957) 11.239 4.221 ( 2.478 -6.737 6.505) 9.687 4.262 ( -1.634 -4.452 3.474) 5.878 4.375 ( 0.996 -5.136 -10.002) 11.288 4.387 ( 0.977 -3.754 -6.609) 7.663 4.438 ( 1.395 -1.796 -5.566) 6.012 4.450 ( 0.240 -3.372 -7.411) 8.145 4.761 ( 3.428 2.214 -0.562) 4.119 4.803 ( -0.273 -0.445 -0.873) 1.017 5.026 ( 0.207 -3.820 3.270) 5.033 5.049 ( -1.091 -6.847 3.888) 7.950 5.277 ( -6.907 5.110 2.939) 9.081 5.323 ( -12.369 1.732 -0.559) 12.503 5.538 ( -1.070 1.442 4.286) 4.647 5.551 ( -1.569 -0.053 2.907) 3.303 5.706 ( -1.142 2.748 5.278) 6.059 5.741 ( -2.643 1.691 1.666) 3.552 6.008 ( 2.947 1.745 4.610) 5.743 6.060 ( 0.807 -2.267 2.112) 3.201 6.212 ( -2.410 7.311 3.563) 8.483 6.292 ( -7.544 0.168 -0.610) 7.570 6.941 ( 14.925 4.881 0.013) 15.703 6.995 ( 11.282 -0.430 -2.295) 11.521 7.113 ( -1.263 3.466 1.895) 4.147 7.159 ( -4.336 -0.012 1.947) 4.754 7.259 ( 1.173 -0.918 2.477) 2.891 7.285 ( -0.580 -1.938 0.191) 2.032 7.494 ( 3.967 -7.360 -3.444) 9.043 7.600 ( -3.986 -12.345 -3.877) 13.540 8.034 ( 3.756 1.466 -0.710) 4.094 8.083 ( 0.645 -3.473 -0.361) 3.551 8.164 ( -1.452 1.249 0.286) 1.937 8.194 ( -2.932 -1.414 -0.373) 3.276 8.365 ( 0.056 4.789 -0.110) 4.790 8.404 ( -3.257 1.292 0.288) 3.515 9.376 ( -0.356 3.135 -2.901) 4.286 9.411 ( -3.564 0.099 -5.621) 6.657 16.895 ( -0.159 -2.532 -0.952) 2.710 16.912 ( -1.761 -4.172 -0.975) 4.632 17.273 ( 1.083 2.539 0.280) 2.775 17.287 ( -0.125 1.594 -0.438) 1.658 17.343 ( -0.192 -0.683 0.508) 0.872 17.361 ( -1.804 -2.117 0.232) 2.791 17.868 ( 1.301 2.856 3.448) 4.662 17.875 ( 0.692 2.325 3.042) 3.890 21.886 ( 0.186 0.026 -0.048) 0.194 21.888 ( -0.051 -0.186 -0.102) 0.218 21.977 ( 0.612 0.121 -0.211) 0.658 21.980 ( 0.315 -0.146 -0.326) 0.476 27.869 ( 0.356 0.187 -0.514) 0.652 27.875 ( -0.107 -0.326 -0.456) 0.571 28.020 ( 0.013 0.483 -0.308) 0.573 28.030 ( -0.887 -0.418 -0.300) 1.025 35.255 ( 5.594 2.122 -1.999) 6.308 35.310 ( 1.288 -2.553 -2.997) 4.142 35.801 ( -0.884 3.611 -1.205) 3.908 35.854 ( -4.865 -0.947 -1.245) 5.110 36.082 ( 3.712 0.850 1.485) 4.088 36.091 ( 2.965 -0.025 1.879) 3.510 38.485 ( -7.584 -0.142 5.367) 9.292 38.501 ( -8.937 -1.395 5.334) 10.500 =================== 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 3/22680 10.0 47.014 86.872 36.326 0.000 0.000 0.000 3/22680 20.0 16.979 35.218 18.661 0.000 0.000 0.000 3/22680 30.0 9.776 19.072 12.477 0.000 0.000 0.000 3/22680 40.0 6.664 11.952 8.951 0.000 0.000 0.000 3/22680 50.0 4.993 8.326 6.905 0.000 0.000 0.000 3/22680 60.0 3.981 6.286 5.626 0.000 0.000 0.000 3/22680 70.0 3.315 5.032 4.767 0.000 0.000 0.000 3/22680 80.0 2.848 4.200 4.154 0.000 0.000 0.000 3/22680 90.0 2.502 3.613 3.695 0.000 0.000 0.000 3/22680 100.0 2.237 3.179 3.337 0.000 0.000 0.000 3/22680 110.0 2.026 2.844 3.049 0.000 0.000 0.000 3/22680 120.0 1.854 2.577 2.812 0.000 0.000 0.000 3/22680 130.0 1.710 2.360 2.612 0.000 0.000 0.000 3/22680 140.0 1.589 2.179 2.441 0.000 0.000 0.000 3/22680 150.0 1.484 2.026 2.292 0.000 0.000 0.000 3/22680 160.0 1.393 1.895 2.162 0.000 0.000 0.000 3/22680 170.0 1.314 1.780 2.047 0.000 0.000 0.000 3/22680 180.0 1.243 1.680 1.944 0.000 0.000 0.000 3/22680 190.0 1.180 1.591 1.851 0.000 0.000 0.000 3/22680 200.0 1.123 1.512 1.767 0.000 0.000 0.000 3/22680 210.0 1.072 1.440 1.691 0.000 0.000 0.000 3/22680 220.0 1.026 1.376 1.622 0.000 0.000 0.000 3/22680 230.0 0.983 1.317 1.558 0.000 0.000 0.000 3/22680 240.0 0.945 1.263 1.499 0.000 0.000 0.000 3/22680 250.0 0.909 1.214 1.445 0.000 0.000 0.000 3/22680 260.0 0.877 1.169 1.394 0.000 0.000 0.000 3/22680 270.0 0.846 1.127 1.347 0.000 0.000 0.000 3/22680 280.0 0.819 1.088 1.303 0.000 0.000 0.000 3/22680 290.0 0.793 1.052 1.262 0.000 0.000 0.000 3/22680 300.0 0.769 1.019 1.224 0.000 0.000 0.000 3/22680 310.0 0.746 0.987 1.188 0.000 0.000 0.000 3/22680 320.0 0.725 0.958 1.154 0.000 0.000 0.000 3/22680 330.0 0.706 0.930 1.122 0.000 0.000 0.000 3/22680 340.0 0.687 0.904 1.092 0.000 0.000 0.000 3/22680 350.0 0.670 0.879 1.064 0.000 0.000 0.000 3/22680 360.0 0.654 0.856 1.037 0.000 0.000 0.000 3/22680 370.0 0.638 0.834 1.011 0.000 0.000 0.000 3/22680 380.0 0.624 0.813 0.987 0.000 0.000 0.000 3/22680 390.0 0.610 0.793 0.964 0.000 0.000 0.000 3/22680 400.0 0.597 0.775 0.942 0.000 0.000 0.000 3/22680 410.0 0.584 0.757 0.920 0.000 0.000 0.000 3/22680 420.0 0.572 0.740 0.900 0.000 0.000 0.000 3/22680 430.0 0.561 0.723 0.881 0.000 0.000 0.000 3/22680 440.0 0.550 0.708 0.863 0.000 0.000 0.000 3/22680 450.0 0.540 0.693 0.845 0.000 0.000 0.000 3/22680 460.0 0.530 0.679 0.828 0.000 0.000 0.000 3/22680 470.0 0.521 0.665 0.812 0.000 0.000 0.000 3/22680 480.0 0.512 0.652 0.797 0.000 0.000 0.000 3/22680 490.0 0.503 0.639 0.782 0.000 0.000 0.000 3/22680 500.0 0.495 0.627 0.767 0.000 0.000 0.000 3/22680 510.0 0.487 0.616 0.753 0.000 0.000 0.000 3/22680 520.0 0.479 0.605 0.740 0.000 0.000 0.000 3/22680 530.0 0.472 0.594 0.727 0.000 0.000 0.000 3/22680 540.0 0.465 0.583 0.715 0.000 0.000 0.000 3/22680 550.0 0.458 0.573 0.703 0.000 0.000 0.000 3/22680 560.0 0.451 0.564 0.691 0.000 0.000 0.000 3/22680 570.0 0.444 0.554 0.680 0.000 0.000 0.000 3/22680 580.0 0.438 0.545 0.669 0.000 0.000 0.000 3/22680 590.0 0.432 0.537 0.658 0.000 0.000 0.000 3/22680 600.0 0.426 0.528 0.648 0.000 0.000 0.000 3/22680 610.0 0.420 0.520 0.638 0.000 0.000 0.000 3/22680 620.0 0.415 0.512 0.629 0.000 0.000 0.000 3/22680 630.0 0.410 0.504 0.620 0.000 0.000 0.000 3/22680 640.0 0.404 0.497 0.611 0.000 0.000 0.000 3/22680 650.0 0.399 0.490 0.602 0.000 0.000 0.000 3/22680 660.0 0.394 0.483 0.593 0.000 0.000 0.000 3/22680 670.0 0.389 0.476 0.585 0.000 0.000 0.000 3/22680 680.0 0.385 0.469 0.577 0.000 0.000 0.000 3/22680 690.0 0.380 0.463 0.569 0.000 0.000 0.000 3/22680 700.0 0.376 0.457 0.562 0.000 0.000 0.000 3/22680 710.0 0.371 0.451 0.554 0.000 0.000 0.000 3/22680 720.0 0.367 0.445 0.547 0.000 0.000 0.000 3/22680 730.0 0.363 0.439 0.540 0.000 0.000 0.000 3/22680 740.0 0.359 0.433 0.533 0.000 0.000 0.000 3/22680 750.0 0.355 0.428 0.527 0.000 0.000 0.000 3/22680 760.0 0.351 0.422 0.520 0.000 0.000 0.000 3/22680 770.0 0.347 0.417 0.514 0.000 0.000 0.000 3/22680 780.0 0.343 0.412 0.508 0.000 0.000 0.000 3/22680 790.0 0.340 0.407 0.502 0.000 0.000 0.000 3/22680 800.0 0.336 0.402 0.496 0.000 0.000 0.000 3/22680 810.0 0.333 0.398 0.490 0.000 0.000 0.000 3/22680 820.0 0.329 0.393 0.484 0.000 0.000 0.000 3/22680 830.0 0.326 0.389 0.479 0.000 0.000 0.000 3/22680 840.0 0.323 0.384 0.473 0.000 0.000 0.000 3/22680 850.0 0.320 0.380 0.468 0.000 0.000 0.000 3/22680 860.0 0.316 0.376 0.463 0.000 0.000 0.000 3/22680 870.0 0.313 0.372 0.458 0.000 0.000 0.000 3/22680 880.0 0.310 0.368 0.453 0.000 0.000 0.000 3/22680 890.0 0.307 0.364 0.448 0.000 0.000 0.000 3/22680 900.0 0.305 0.360 0.444 0.000 0.000 0.000 3/22680 910.0 0.302 0.356 0.439 0.000 0.000 0.000 3/22680 920.0 0.299 0.352 0.434 0.000 0.000 0.000 3/22680 930.0 0.296 0.349 0.430 0.000 0.000 0.000 3/22680 940.0 0.294 0.345 0.426 0.000 0.000 0.000 3/22680 950.0 0.291 0.342 0.421 0.000 0.000 0.000 3/22680 960.0 0.288 0.338 0.417 0.000 0.000 0.000 3/22680 970.0 0.286 0.335 0.413 0.000 0.000 0.000 3/22680 980.0 0.283 0.332 0.409 0.000 0.000 0.000 3/22680 990.0 0.281 0.329 0.405 0.000 0.000 0.000 3/22680 1000.0 0.278 0.325 0.401 0.000 0.000 0.000 3/22680 Thermal conductivity related properties were written into "kappa-m759.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:08:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|