----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:51:49]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.980207180000001 0.000000000000000 0.000000000000000 b 0.000000000000000 3.751329140000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.646886569999998 Atomic positions (fractional): *1 S 0.51029543927184 0.25000000000000 0.89242029697471 32.065 2 S 0.48970456072816 0.75000000000000 0.10757970302529 32.065 3 S 0.01029543927184 0.25000000000000 0.60757970302529 32.065 4 S 0.98970456072816 0.75000000000000 0.39242029697471 32.065 *5 S 0.66781016599461 0.25000000000000 0.48552151186500 32.065 6 S 0.33218983400538 0.75000000000000 0.51447848813500 32.065 7 S 0.16781016599462 0.25000000000000 0.01447848813500 32.065 8 S 0.83218983400539 0.75000000000000 0.98552151186500 32.065 *9 S 0.72688751556152 0.75000000000000 0.71849843276315 32.065 10 S 0.27311248443848 0.25000000000000 0.28150156723685 32.065 11 S 0.22688751556152 0.75000000000000 0.78150156723685 32.065 12 S 0.77311248443848 0.25000000000000 0.21849843276315 32.065 *13 Zr 0.66643024624168 0.25000000000000 0.04995219304628 91.224 14 Zr 0.33356975375832 0.75000000000000 0.95004780695372 91.224 15 Zr 0.16643024624168 0.25000000000000 0.45004780695372 91.224 16 Zr 0.83356975375832 0.75000000000000 0.54995219304628 91.224 *17 Pb 0.01528720377888 0.25000000000000 0.82825329738614 207.200 18 Pb 0.98471279622112 0.75000000000000 0.17174670261386 207.200 19 Pb 0.51528720377888 0.25000000000000 0.67174670261386 207.200 20 Pb 0.48471279622112 0.75000000000000 0.32825329738614 207.200 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.980207180000001 0.000000000000000 0.000000000000000 b 0.000000000000000 3.751329140000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.646886569999998 Atomic positions (fractional): *1 S 0.51029543927184 0.25000000000000 0.89242029697471 32.065 > 1 2 S 0.48970456072816 0.75000000000000 0.10757970302529 32.065 > 2 3 S 0.01029543927184 0.25000000000000 0.60757970302529 32.065 > 3 4 S 0.98970456072816 0.75000000000000 0.39242029697471 32.065 > 4 *5 S 0.66781016599461 0.25000000000000 0.48552151186500 32.065 > 5 6 S 0.33218983400538 0.75000000000000 0.51447848813500 32.065 > 6 7 S 0.16781016599462 0.25000000000000 0.01447848813500 32.065 > 7 8 S 0.83218983400539 0.75000000000000 0.98552151186500 32.065 > 8 *9 S 0.72688751556152 0.75000000000000 0.71849843276315 32.065 > 9 10 S 0.27311248443848 0.25000000000000 0.28150156723685 32.065 > 10 11 S 0.22688751556152 0.75000000000000 0.78150156723685 32.065 > 11 12 S 0.77311248443848 0.25000000000000 0.21849843276315 32.065 > 12 *13 Zr 0.66643024624168 0.25000000000000 0.04995219304628 91.224 > 13 14 Zr 0.33356975375832 0.75000000000000 0.95004780695372 91.224 > 14 15 Zr 0.16643024624168 0.25000000000000 0.45004780695372 91.224 > 15 16 Zr 0.83356975375832 0.75000000000000 0.54995219304628 91.224 > 16 *17 Pb 0.01528720377888 0.25000000000000 0.82825329738614 207.200 > 17 18 Pb 0.98471279622112 0.75000000000000 0.17174670261386 207.200 > 18 19 Pb 0.51528720377888 0.25000000000000 0.67174670261386 207.200 > 19 20 Pb 0.48471279622112 0.75000000000000 0.32825329738614 207.200 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.960414360000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.253987420000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.646886569999998 Atomic positions (fractional): *1 S 0.25514771963592 0.08333333333333 0.89242029697471 32.065 > 1 2 S 0.75514771963592 0.08333333333333 0.89242029697471 32.065 > 1 3 S 0.25514771963592 0.41666666666667 0.89242029697471 32.065 > 1 4 S 0.75514771963592 0.41666666666667 0.89242029697471 32.065 > 1 5 S 0.25514771963592 0.75000000000000 0.89242029697471 32.065 > 1 6 S 0.75514771963592 0.75000000000000 0.89242029697471 32.065 > 1 7 S 0.24485228036408 0.25000000000000 0.10757970302529 32.065 > 2 8 S 0.74485228036408 0.25000000000000 0.10757970302529 32.065 > 2 9 S 0.24485228036408 0.58333333333333 0.10757970302529 32.065 > 2 10 S 0.74485228036408 0.58333333333333 0.10757970302529 32.065 > 2 11 S 0.24485228036408 0.91666666666667 0.10757970302529 32.065 > 2 12 S 0.74485228036408 0.91666666666667 0.10757970302529 32.065 > 2 13 S 0.00514771963592 0.08333333333333 0.60757970302529 32.065 > 3 14 S 0.50514771963592 0.08333333333333 0.60757970302529 32.065 > 3 15 S 0.00514771963592 0.41666666666667 0.60757970302529 32.065 > 3 16 S 0.50514771963592 0.41666666666667 0.60757970302529 32.065 > 3 17 S 0.00514771963592 0.75000000000000 0.60757970302529 32.065 > 3 18 S 0.50514771963592 0.75000000000000 0.60757970302529 32.065 > 3 19 S 0.49485228036408 0.25000000000000 0.39242029697471 32.065 > 4 20 S 0.99485228036408 0.25000000000000 0.39242029697471 32.065 > 4 21 S 0.49485228036408 0.58333333333333 0.39242029697471 32.065 > 4 22 S 0.99485228036408 0.58333333333333 0.39242029697471 32.065 > 4 23 S 0.49485228036408 0.91666666666667 0.39242029697471 32.065 > 4 24 S 0.99485228036408 0.91666666666667 0.39242029697471 32.065 > 4 *25 S 0.33390508299731 0.08333333333333 0.48552151186500 32.065 > 5 26 S 0.83390508299731 0.08333333333333 0.48552151186500 32.065 > 5 27 S 0.33390508299731 0.41666666666667 0.48552151186500 32.065 > 5 28 S 0.83390508299731 0.41666666666667 0.48552151186500 32.065 > 5 29 S 0.33390508299731 0.75000000000000 0.48552151186500 32.065 > 5 30 S 0.83390508299731 0.75000000000000 0.48552151186500 32.065 > 5 31 S 0.16609491700269 0.25000000000000 0.51447848813500 32.065 > 6 32 S 0.66609491700269 0.25000000000000 0.51447848813500 32.065 > 6 33 S 0.16609491700269 0.58333333333333 0.51447848813500 32.065 > 6 34 S 0.66609491700269 0.58333333333333 0.51447848813500 32.065 > 6 35 S 0.16609491700269 0.91666666666667 0.51447848813500 32.065 > 6 36 S 0.66609491700269 0.91666666666667 0.51447848813500 32.065 > 6 37 S 0.08390508299731 0.08333333333333 0.01447848813500 32.065 > 7 38 S 0.58390508299731 0.08333333333333 0.01447848813500 32.065 > 7 39 S 0.08390508299731 0.41666666666667 0.01447848813500 32.065 > 7 40 S 0.58390508299731 0.41666666666667 0.01447848813500 32.065 > 7 41 S 0.08390508299731 0.75000000000000 0.01447848813500 32.065 > 7 42 S 0.58390508299731 0.75000000000000 0.01447848813500 32.065 > 7 43 S 0.41609491700269 0.25000000000000 0.98552151186500 32.065 > 8 44 S 0.91609491700269 0.25000000000000 0.98552151186500 32.065 > 8 45 S 0.41609491700269 0.58333333333333 0.98552151186500 32.065 > 8 46 S 0.91609491700269 0.58333333333333 0.98552151186500 32.065 > 8 47 S 0.41609491700269 0.91666666666667 0.98552151186500 32.065 > 8 48 S 0.91609491700269 0.91666666666667 0.98552151186500 32.065 > 8 *49 S 0.36344375778076 0.25000000000000 0.71849843276315 32.065 > 9 50 S 0.86344375778076 0.25000000000000 0.71849843276315 32.065 > 9 51 S 0.36344375778076 0.58333333333333 0.71849843276315 32.065 > 9 52 S 0.86344375778076 0.58333333333333 0.71849843276315 32.065 > 9 53 S 0.36344375778076 0.91666666666667 0.71849843276315 32.065 > 9 54 S 0.86344375778076 0.91666666666667 0.71849843276315 32.065 > 9 55 S 0.13655624221924 0.08333333333333 0.28150156723685 32.065 > 10 56 S 0.63655624221924 0.08333333333333 0.28150156723685 32.065 > 10 57 S 0.13655624221924 0.41666666666667 0.28150156723685 32.065 > 10 58 S 0.63655624221924 0.41666666666667 0.28150156723685 32.065 > 10 59 S 0.13655624221924 0.75000000000000 0.28150156723685 32.065 > 10 60 S 0.63655624221924 0.75000000000000 0.28150156723685 32.065 > 10 61 S 0.11344375778076 0.25000000000000 0.78150156723685 32.065 > 11 62 S 0.61344375778076 0.25000000000000 0.78150156723685 32.065 > 11 63 S 0.11344375778076 0.58333333333333 0.78150156723685 32.065 > 11 64 S 0.61344375778076 0.58333333333333 0.78150156723685 32.065 > 11 65 S 0.11344375778076 0.91666666666667 0.78150156723685 32.065 > 11 66 S 0.61344375778076 0.91666666666667 0.78150156723685 32.065 > 11 67 S 0.38655624221924 0.08333333333333 0.21849843276315 32.065 > 12 68 S 0.88655624221924 0.08333333333333 0.21849843276315 32.065 > 12 69 S 0.38655624221924 0.41666666666667 0.21849843276315 32.065 > 12 70 S 0.88655624221924 0.41666666666667 0.21849843276315 32.065 > 12 71 S 0.38655624221924 0.75000000000000 0.21849843276315 32.065 > 12 72 S 0.88655624221924 0.75000000000000 0.21849843276315 32.065 > 12 *73 Zr 0.33321512312084 0.08333333333333 0.04995219304628 91.224 > 13 74 Zr 0.83321512312084 0.08333333333333 0.04995219304628 91.224 > 13 75 Zr 0.33321512312084 0.41666666666667 0.04995219304628 91.224 > 13 76 Zr 0.83321512312084 0.41666666666667 0.04995219304628 91.224 > 13 77 Zr 0.33321512312084 0.75000000000000 0.04995219304628 91.224 > 13 78 Zr 0.83321512312084 0.75000000000000 0.04995219304628 91.224 > 13 79 Zr 0.16678487687916 0.25000000000000 0.95004780695372 91.224 > 14 80 Zr 0.66678487687916 0.25000000000000 0.95004780695372 91.224 > 14 81 Zr 0.16678487687916 0.58333333333333 0.95004780695372 91.224 > 14 82 Zr 0.66678487687916 0.58333333333333 0.95004780695372 91.224 > 14 83 Zr 0.16678487687916 0.91666666666667 0.95004780695372 91.224 > 14 84 Zr 0.66678487687916 0.91666666666667 0.95004780695372 91.224 > 14 85 Zr 0.08321512312084 0.08333333333333 0.45004780695372 91.224 > 15 86 Zr 0.58321512312084 0.08333333333333 0.45004780695372 91.224 > 15 87 Zr 0.08321512312084 0.41666666666667 0.45004780695372 91.224 > 15 88 Zr 0.58321512312084 0.41666666666667 0.45004780695372 91.224 > 15 89 Zr 0.08321512312084 0.75000000000000 0.45004780695372 91.224 > 15 90 Zr 0.58321512312084 0.75000000000000 0.45004780695372 91.224 > 15 91 Zr 0.41678487687916 0.25000000000000 0.54995219304628 91.224 > 16 92 Zr 0.91678487687916 0.25000000000000 0.54995219304628 91.224 > 16 93 Zr 0.41678487687916 0.58333333333333 0.54995219304628 91.224 > 16 94 Zr 0.91678487687916 0.58333333333333 0.54995219304628 91.224 > 16 95 Zr 0.41678487687916 0.91666666666667 0.54995219304628 91.224 > 16 96 Zr 0.91678487687916 0.91666666666667 0.54995219304628 91.224 > 16 *97 Pb 0.00764360188944 0.08333333333333 0.82825329738614 207.200 > 17 98 Pb 0.50764360188944 0.08333333333333 0.82825329738614 207.200 > 17 99 Pb 0.00764360188944 0.41666666666667 0.82825329738614 207.200 > 17 100 Pb 0.50764360188944 0.41666666666667 0.82825329738614 207.200 > 17 101 Pb 0.00764360188944 0.75000000000000 0.82825329738614 207.200 > 17 102 Pb 0.50764360188944 0.75000000000000 0.82825329738614 207.200 > 17 103 Pb 0.49235639811056 0.25000000000000 0.17174670261386 207.200 > 18 104 Pb 0.99235639811056 0.25000000000000 0.17174670261386 207.200 > 18 105 Pb 0.49235639811056 0.58333333333333 0.17174670261386 207.200 > 18 106 Pb 0.99235639811056 0.58333333333333 0.17174670261386 207.200 > 18 107 Pb 0.49235639811056 0.91666666666667 0.17174670261386 207.200 > 18 108 Pb 0.99235639811056 0.91666666666667 0.17174670261386 207.200 > 18 109 Pb 0.25764360188944 0.08333333333333 0.67174670261386 207.200 > 19 110 Pb 0.75764360188944 0.08333333333333 0.67174670261386 207.200 > 19 111 Pb 0.25764360188944 0.41666666666667 0.67174670261386 207.200 > 19 112 Pb 0.75764360188944 0.41666666666667 0.67174670261386 207.200 > 19 113 Pb 0.25764360188944 0.75000000000000 0.67174670261386 207.200 > 19 114 Pb 0.75764360188944 0.75000000000000 0.67174670261386 207.200 > 19 115 Pb 0.24235639811056 0.25000000000000 0.32825329738614 207.200 > 20 116 Pb 0.74235639811056 0.25000000000000 0.32825329738614 207.200 > 20 117 Pb 0.24235639811056 0.58333333333333 0.32825329738614 207.200 > 20 118 Pb 0.74235639811056 0.58333333333333 0.32825329738614 207.200 > 20 119 Pb 0.24235639811056 0.91666666666667 0.32825329738614 207.200 > 20 120 Pb 0.74235639811056 0.91666666666667 0.32825329738614 207.200 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.2069681 0.0000000 0.0000000 0.0000000 12.1789551 0.0000000 0.0000000 0.0000000 9.2497438 -------------------------- Born effective charges -------------------------- 1 S -2.7805460 0.0000000 -0.4654955 0.0000000 -3.8283619 0.0000000 -0.5499524 0.0000000 -2.7025774 2 S -2.7805460 0.0000000 -0.4654955 0.0000000 -3.8283619 0.0000000 -0.5499524 0.0000000 -2.7025774 3 S -2.7805460 0.0000000 0.4654955 0.0000000 -3.8283619 0.0000000 0.5499524 0.0000000 -2.7025774 4 S -2.7805460 0.0000000 0.4654955 0.0000000 -3.8283619 0.0000000 0.5499524 0.0000000 -2.7025774 5 S -2.7515319 0.0000000 -0.8663518 0.0000000 -4.5596418 0.0000000 -0.2011651 0.0000000 -1.9484021 6 S -2.7515319 0.0000000 -0.8663518 0.0000000 -4.5596418 0.0000000 -0.2011651 0.0000000 -1.9484021 7 S -2.7515319 0.0000000 0.8663518 0.0000000 -4.5596418 0.0000000 0.2011651 0.0000000 -1.9484021 8 S -2.7515319 0.0000000 0.8663518 0.0000000 -4.5596418 0.0000000 0.2011651 0.0000000 -1.9484021 9 S -2.9852625 0.0000000 0.5895935 0.0000000 -2.3987209 0.0000000 0.4128739 0.0000000 -2.3189704 10 S -2.9852625 0.0000000 0.5895935 0.0000000 -2.3987209 0.0000000 0.4128739 0.0000000 -2.3189704 11 S -2.9852625 0.0000000 -0.5895935 0.0000000 -2.3987209 0.0000000 -0.4128739 0.0000000 -2.3189704 12 S -2.9852625 0.0000000 -0.5895935 0.0000000 -2.3987209 0.0000000 -0.4128739 0.0000000 -2.3189704 13 Zr 4.8641534 0.0000000 1.3730215 0.0000000 7.5277707 0.0000000 1.1513962 0.0000000 3.3320703 14 Zr 4.8641534 0.0000000 1.3730215 0.0000000 7.5277707 0.0000000 1.1513962 0.0000000 3.3320703 15 Zr 4.8641534 0.0000000 -1.3730215 0.0000000 7.5277707 0.0000000 -1.1513962 0.0000000 3.3320703 16 Zr 4.8641534 0.0000000 -1.3730215 0.0000000 7.5277707 0.0000000 -1.1513962 0.0000000 3.3320703 17 Pb 3.6531869 0.0000000 0.0943526 0.0000000 3.2589539 0.0000000 0.5991086 0.0000000 3.6378796 18 Pb 3.6531869 0.0000000 0.0943526 0.0000000 3.2589539 0.0000000 0.5991086 0.0000000 3.6378796 19 Pb 3.6531869 0.0000000 -0.0943526 0.0000000 3.2589539 0.0000000 -0.5991086 0.0000000 3.6378796 20 Pb 3.6531869 0.0000000 -0.0943526 0.0000000 3.2589539 0.0000000 -0.5991086 0.0000000 3.6378796 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 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: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 320 - Time: 2.079 Solver_block: 200 / 320 - Time: 2.095 Solver_block: 300 / 320 - Time: 2.097 Solver_block: 320 / 320 - Time: 0.516 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.820 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 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: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:52:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:52:11]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.980207180000001 0.000000000000000 0.000000000000000 b 0.000000000000000 3.751329140000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.646886569999998 Atomic positions (fractional): 1 S 0.51029543927184 0.25000000000000 0.89242029697471 32.065 2 S 0.48970456072816 0.75000000000000 0.10757970302529 32.065 3 S 0.01029543927184 0.25000000000000 0.60757970302529 32.065 4 S 0.98970456072816 0.75000000000000 0.39242029697471 32.065 5 S 0.66781016599461 0.25000000000000 0.48552151186500 32.065 6 S 0.33218983400538 0.75000000000000 0.51447848813500 32.065 7 S 0.16781016599462 0.25000000000000 0.01447848813500 32.065 8 S 0.83218983400539 0.75000000000000 0.98552151186500 32.065 9 S 0.72688751556152 0.75000000000000 0.71849843276315 32.065 10 S 0.27311248443848 0.25000000000000 0.28150156723685 32.065 11 S 0.22688751556152 0.75000000000000 0.78150156723685 32.065 12 S 0.77311248443848 0.25000000000000 0.21849843276315 32.065 13 Zr 0.66643024624168 0.25000000000000 0.04995219304628 91.224 14 Zr 0.33356975375832 0.75000000000000 0.95004780695372 91.224 15 Zr 0.16643024624168 0.25000000000000 0.45004780695372 91.224 16 Zr 0.83356975375832 0.75000000000000 0.54995219304628 91.224 17 Pb 0.01528720377888 0.25000000000000 0.82825329738614 207.200 18 Pb 0.98471279622112 0.75000000000000 0.17174670261386 207.200 19 Pb 0.51528720377888 0.25000000000000 0.67174670261386 207.200 20 Pb 0.48471279622112 0.75000000000000 0.32825329738614 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.960414360000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.253987420000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.646886569999998 Atomic positions (fractional): 1 S 0.25514771963592 0.08333333333333 0.89242029697471 32.065 > 1 2 S 0.75514771963592 0.08333333333333 0.89242029697471 32.065 > 1 3 S 0.25514771963592 0.41666666666667 0.89242029697471 32.065 > 1 4 S 0.75514771963592 0.41666666666667 0.89242029697471 32.065 > 1 5 S 0.25514771963592 0.75000000000000 0.89242029697471 32.065 > 1 6 S 0.75514771963592 0.75000000000000 0.89242029697471 32.065 > 1 7 S 0.24485228036408 0.25000000000000 0.10757970302529 32.065 > 7 8 S 0.74485228036408 0.25000000000000 0.10757970302529 32.065 > 7 9 S 0.24485228036408 0.58333333333333 0.10757970302529 32.065 > 7 10 S 0.74485228036408 0.58333333333333 0.10757970302529 32.065 > 7 11 S 0.24485228036408 0.91666666666667 0.10757970302529 32.065 > 7 12 S 0.74485228036408 0.91666666666667 0.10757970302529 32.065 > 7 13 S 0.00514771963592 0.08333333333333 0.60757970302529 32.065 > 13 14 S 0.50514771963592 0.08333333333333 0.60757970302529 32.065 > 13 15 S 0.00514771963592 0.41666666666667 0.60757970302529 32.065 > 13 16 S 0.50514771963592 0.41666666666667 0.60757970302529 32.065 > 13 17 S 0.00514771963592 0.75000000000000 0.60757970302529 32.065 > 13 18 S 0.50514771963592 0.75000000000000 0.60757970302529 32.065 > 13 19 S 0.49485228036408 0.25000000000000 0.39242029697471 32.065 > 19 20 S 0.99485228036408 0.25000000000000 0.39242029697471 32.065 > 19 21 S 0.49485228036408 0.58333333333333 0.39242029697471 32.065 > 19 22 S 0.99485228036408 0.58333333333333 0.39242029697471 32.065 > 19 23 S 0.49485228036408 0.91666666666667 0.39242029697471 32.065 > 19 24 S 0.99485228036408 0.91666666666667 0.39242029697471 32.065 > 19 25 S 0.33390508299731 0.08333333333333 0.48552151186500 32.065 > 25 26 S 0.83390508299731 0.08333333333333 0.48552151186500 32.065 > 25 27 S 0.33390508299731 0.41666666666667 0.48552151186500 32.065 > 25 28 S 0.83390508299731 0.41666666666667 0.48552151186500 32.065 > 25 29 S 0.33390508299731 0.75000000000000 0.48552151186500 32.065 > 25 30 S 0.83390508299731 0.75000000000000 0.48552151186500 32.065 > 25 31 S 0.16609491700269 0.25000000000000 0.51447848813500 32.065 > 31 32 S 0.66609491700269 0.25000000000000 0.51447848813500 32.065 > 31 33 S 0.16609491700269 0.58333333333333 0.51447848813500 32.065 > 31 34 S 0.66609491700269 0.58333333333333 0.51447848813500 32.065 > 31 35 S 0.16609491700269 0.91666666666667 0.51447848813500 32.065 > 31 36 S 0.66609491700269 0.91666666666667 0.51447848813500 32.065 > 31 37 S 0.08390508299731 0.08333333333333 0.01447848813500 32.065 > 37 38 S 0.58390508299731 0.08333333333333 0.01447848813500 32.065 > 37 39 S 0.08390508299731 0.41666666666667 0.01447848813500 32.065 > 37 40 S 0.58390508299731 0.41666666666667 0.01447848813500 32.065 > 37 41 S 0.08390508299731 0.75000000000000 0.01447848813500 32.065 > 37 42 S 0.58390508299731 0.75000000000000 0.01447848813500 32.065 > 37 43 S 0.41609491700269 0.25000000000000 0.98552151186500 32.065 > 43 44 S 0.91609491700269 0.25000000000000 0.98552151186500 32.065 > 43 45 S 0.41609491700269 0.58333333333333 0.98552151186500 32.065 > 43 46 S 0.91609491700269 0.58333333333333 0.98552151186500 32.065 > 43 47 S 0.41609491700269 0.91666666666667 0.98552151186500 32.065 > 43 48 S 0.91609491700269 0.91666666666667 0.98552151186500 32.065 > 43 49 S 0.36344375778076 0.25000000000000 0.71849843276315 32.065 > 49 50 S 0.86344375778076 0.25000000000000 0.71849843276315 32.065 > 49 51 S 0.36344375778076 0.58333333333333 0.71849843276315 32.065 > 49 52 S 0.86344375778076 0.58333333333333 0.71849843276315 32.065 > 49 53 S 0.36344375778076 0.91666666666667 0.71849843276315 32.065 > 49 54 S 0.86344375778076 0.91666666666667 0.71849843276315 32.065 > 49 55 S 0.13655624221924 0.08333333333333 0.28150156723685 32.065 > 55 56 S 0.63655624221924 0.08333333333333 0.28150156723685 32.065 > 55 57 S 0.13655624221924 0.41666666666667 0.28150156723685 32.065 > 55 58 S 0.63655624221924 0.41666666666667 0.28150156723685 32.065 > 55 59 S 0.13655624221924 0.75000000000000 0.28150156723685 32.065 > 55 60 S 0.63655624221924 0.75000000000000 0.28150156723685 32.065 > 55 61 S 0.11344375778076 0.25000000000000 0.78150156723685 32.065 > 61 62 S 0.61344375778076 0.25000000000000 0.78150156723685 32.065 > 61 63 S 0.11344375778076 0.58333333333333 0.78150156723685 32.065 > 61 64 S 0.61344375778076 0.58333333333333 0.78150156723685 32.065 > 61 65 S 0.11344375778076 0.91666666666667 0.78150156723685 32.065 > 61 66 S 0.61344375778076 0.91666666666667 0.78150156723685 32.065 > 61 67 S 0.38655624221924 0.08333333333333 0.21849843276315 32.065 > 67 68 S 0.88655624221924 0.08333333333333 0.21849843276315 32.065 > 67 69 S 0.38655624221924 0.41666666666667 0.21849843276315 32.065 > 67 70 S 0.88655624221924 0.41666666666667 0.21849843276315 32.065 > 67 71 S 0.38655624221924 0.75000000000000 0.21849843276315 32.065 > 67 72 S 0.88655624221924 0.75000000000000 0.21849843276315 32.065 > 67 73 Zr 0.33321512312084 0.08333333333333 0.04995219304628 91.224 > 73 74 Zr 0.83321512312084 0.08333333333333 0.04995219304628 91.224 > 73 75 Zr 0.33321512312084 0.41666666666667 0.04995219304628 91.224 > 73 76 Zr 0.83321512312084 0.41666666666667 0.04995219304628 91.224 > 73 77 Zr 0.33321512312084 0.75000000000000 0.04995219304628 91.224 > 73 78 Zr 0.83321512312084 0.75000000000000 0.04995219304628 91.224 > 73 79 Zr 0.16678487687916 0.25000000000000 0.95004780695372 91.224 > 79 80 Zr 0.66678487687916 0.25000000000000 0.95004780695372 91.224 > 79 81 Zr 0.16678487687916 0.58333333333333 0.95004780695372 91.224 > 79 82 Zr 0.66678487687916 0.58333333333333 0.95004780695372 91.224 > 79 83 Zr 0.16678487687916 0.91666666666667 0.95004780695372 91.224 > 79 84 Zr 0.66678487687916 0.91666666666667 0.95004780695372 91.224 > 79 85 Zr 0.08321512312084 0.08333333333333 0.45004780695372 91.224 > 85 86 Zr 0.58321512312084 0.08333333333333 0.45004780695372 91.224 > 85 87 Zr 0.08321512312084 0.41666666666667 0.45004780695372 91.224 > 85 88 Zr 0.58321512312084 0.41666666666667 0.45004780695372 91.224 > 85 89 Zr 0.08321512312084 0.75000000000000 0.45004780695372 91.224 > 85 90 Zr 0.58321512312084 0.75000000000000 0.45004780695372 91.224 > 85 91 Zr 0.41678487687916 0.25000000000000 0.54995219304628 91.224 > 91 92 Zr 0.91678487687916 0.25000000000000 0.54995219304628 91.224 > 91 93 Zr 0.41678487687916 0.58333333333333 0.54995219304628 91.224 > 91 94 Zr 0.91678487687916 0.58333333333333 0.54995219304628 91.224 > 91 95 Zr 0.41678487687916 0.91666666666667 0.54995219304628 91.224 > 91 96 Zr 0.91678487687916 0.91666666666667 0.54995219304628 91.224 > 91 97 Pb 0.00764360188944 0.08333333333333 0.82825329738614 207.200 > 97 98 Pb 0.50764360188944 0.08333333333333 0.82825329738614 207.200 > 97 99 Pb 0.00764360188944 0.41666666666667 0.82825329738614 207.200 > 97 100 Pb 0.50764360188944 0.41666666666667 0.82825329738614 207.200 > 97 101 Pb 0.00764360188944 0.75000000000000 0.82825329738614 207.200 > 97 102 Pb 0.50764360188944 0.75000000000000 0.82825329738614 207.200 > 97 103 Pb 0.49235639811056 0.25000000000000 0.17174670261386 207.200 > 103 104 Pb 0.99235639811056 0.25000000000000 0.17174670261386 207.200 > 103 105 Pb 0.49235639811056 0.58333333333333 0.17174670261386 207.200 > 103 106 Pb 0.99235639811056 0.58333333333333 0.17174670261386 207.200 > 103 107 Pb 0.49235639811056 0.91666666666667 0.17174670261386 207.200 > 103 108 Pb 0.99235639811056 0.91666666666667 0.17174670261386 207.200 > 103 109 Pb 0.25764360188944 0.08333333333333 0.67174670261386 207.200 > 109 110 Pb 0.75764360188944 0.08333333333333 0.67174670261386 207.200 > 109 111 Pb 0.25764360188944 0.41666666666667 0.67174670261386 207.200 > 109 112 Pb 0.75764360188944 0.41666666666667 0.67174670261386 207.200 > 109 113 Pb 0.25764360188944 0.75000000000000 0.67174670261386 207.200 > 109 114 Pb 0.75764360188944 0.75000000000000 0.67174670261386 207.200 > 109 115 Pb 0.24235639811056 0.25000000000000 0.32825329738614 207.200 > 115 116 Pb 0.74235639811056 0.25000000000000 0.32825329738614 207.200 > 115 117 Pb 0.24235639811056 0.58333333333333 0.32825329738614 207.200 > 115 118 Pb 0.74235639811056 0.58333333333333 0.32825329738614 207.200 > 115 119 Pb 0.24235639811056 0.91666666666667 0.32825329738614 207.200 > 115 120 Pb 0.74235639811056 0.91666666666667 0.32825329738614 207.200 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.2069681 0.0000000 0.0000000 0.0000000 12.1789551 0.0000000 0.0000000 0.0000000 9.2497438 -------------------------- Born effective charges -------------------------- 1 S -2.7805460 0.0000000 -0.4654955 0.0000000 -3.8283619 0.0000000 -0.5499524 0.0000000 -2.7025774 2 S -2.7805460 0.0000000 -0.4654955 0.0000000 -3.8283619 0.0000000 -0.5499524 0.0000000 -2.7025774 3 S -2.7805460 0.0000000 0.4654955 0.0000000 -3.8283619 0.0000000 0.5499524 0.0000000 -2.7025774 4 S -2.7805460 0.0000000 0.4654955 0.0000000 -3.8283619 0.0000000 0.5499524 0.0000000 -2.7025774 5 S -2.7515319 0.0000000 -0.8663518 0.0000000 -4.5596418 0.0000000 -0.2011651 0.0000000 -1.9484021 6 S -2.7515319 0.0000000 -0.8663518 0.0000000 -4.5596418 0.0000000 -0.2011651 0.0000000 -1.9484021 7 S -2.7515319 0.0000000 0.8663518 0.0000000 -4.5596418 0.0000000 0.2011651 0.0000000 -1.9484021 8 S -2.7515319 0.0000000 0.8663518 0.0000000 -4.5596418 0.0000000 0.2011651 0.0000000 -1.9484021 9 S -2.9852625 0.0000000 0.5895935 0.0000000 -2.3987209 0.0000000 0.4128739 0.0000000 -2.3189704 10 S -2.9852625 0.0000000 0.5895935 0.0000000 -2.3987209 0.0000000 0.4128739 0.0000000 -2.3189704 11 S -2.9852625 0.0000000 -0.5895935 0.0000000 -2.3987209 0.0000000 -0.4128739 0.0000000 -2.3189704 12 S -2.9852625 0.0000000 -0.5895935 0.0000000 -2.3987209 0.0000000 -0.4128739 0.0000000 -2.3189704 13 Zr 4.8641534 0.0000000 1.3730215 0.0000000 7.5277707 0.0000000 1.1513962 0.0000000 3.3320703 14 Zr 4.8641534 0.0000000 1.3730215 0.0000000 7.5277707 0.0000000 1.1513962 0.0000000 3.3320703 15 Zr 4.8641534 0.0000000 -1.3730215 0.0000000 7.5277707 0.0000000 -1.1513962 0.0000000 3.3320703 16 Zr 4.8641534 0.0000000 -1.3730215 0.0000000 7.5277707 0.0000000 -1.1513962 0.0000000 3.3320703 17 Pb 3.6531869 0.0000000 0.0943526 0.0000000 3.2589539 0.0000000 0.5991086 0.0000000 3.6378796 18 Pb 3.6531869 0.0000000 0.0943526 0.0000000 3.2589539 0.0000000 0.5991086 0.0000000 3.6378796 19 Pb 3.6531869 0.0000000 -0.0943526 0.0000000 3.2589539 0.0000000 -0.5991086 0.0000000 3.6378796 20 Pb 3.6531869 0.0000000 -0.0943526 0.0000000 3.2589539 0.0000000 -0.5991086 0.0000000 3.6378796 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zxz) -0.00000000 (zxz) -0.00000000 (zzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:52:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:52:31]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.980207180000001 0.000000000000000 0.000000000000000 b 0.000000000000000 3.751329140000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.646886569999998 Atomic positions (fractional): 1 S 0.51029543927184 0.25000000000000 0.89242029697471 32.065 2 S 0.48970456072816 0.75000000000000 0.10757970302529 32.065 3 S 0.01029543927184 0.25000000000000 0.60757970302529 32.065 4 S 0.98970456072816 0.75000000000000 0.39242029697471 32.065 5 S 0.66781016599461 0.25000000000000 0.48552151186500 32.065 6 S 0.33218983400538 0.75000000000000 0.51447848813500 32.065 7 S 0.16781016599462 0.25000000000000 0.01447848813500 32.065 8 S 0.83218983400539 0.75000000000000 0.98552151186500 32.065 9 S 0.72688751556152 0.75000000000000 0.71849843276315 32.065 10 S 0.27311248443848 0.25000000000000 0.28150156723685 32.065 11 S 0.22688751556152 0.75000000000000 0.78150156723685 32.065 12 S 0.77311248443848 0.25000000000000 0.21849843276315 32.065 13 Zr 0.66643024624168 0.25000000000000 0.04995219304628 91.224 14 Zr 0.33356975375832 0.75000000000000 0.95004780695372 91.224 15 Zr 0.16643024624168 0.25000000000000 0.45004780695372 91.224 16 Zr 0.83356975375832 0.75000000000000 0.54995219304628 91.224 17 Pb 0.01528720377888 0.25000000000000 0.82825329738614 207.200 18 Pb 0.98471279622112 0.75000000000000 0.17174670261386 207.200 19 Pb 0.51528720377888 0.25000000000000 0.67174670261386 207.200 20 Pb 0.48471279622112 0.75000000000000 0.32825329738614 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.960414360000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.253987420000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.646886569999998 Atomic positions (fractional): 1 S 0.25514771963592 0.08333333333333 0.89242029697471 32.065 > 1 2 S 0.75514771963592 0.08333333333333 0.89242029697471 32.065 > 1 3 S 0.25514771963592 0.41666666666667 0.89242029697471 32.065 > 1 4 S 0.75514771963592 0.41666666666667 0.89242029697471 32.065 > 1 5 S 0.25514771963592 0.75000000000000 0.89242029697471 32.065 > 1 6 S 0.75514771963592 0.75000000000000 0.89242029697471 32.065 > 1 7 S 0.24485228036408 0.25000000000000 0.10757970302529 32.065 > 7 8 S 0.74485228036408 0.25000000000000 0.10757970302529 32.065 > 7 9 S 0.24485228036408 0.58333333333333 0.10757970302529 32.065 > 7 10 S 0.74485228036408 0.58333333333333 0.10757970302529 32.065 > 7 11 S 0.24485228036408 0.91666666666667 0.10757970302529 32.065 > 7 12 S 0.74485228036408 0.91666666666667 0.10757970302529 32.065 > 7 13 S 0.00514771963592 0.08333333333333 0.60757970302529 32.065 > 13 14 S 0.50514771963592 0.08333333333333 0.60757970302529 32.065 > 13 15 S 0.00514771963592 0.41666666666667 0.60757970302529 32.065 > 13 16 S 0.50514771963592 0.41666666666667 0.60757970302529 32.065 > 13 17 S 0.00514771963592 0.75000000000000 0.60757970302529 32.065 > 13 18 S 0.50514771963592 0.75000000000000 0.60757970302529 32.065 > 13 19 S 0.49485228036408 0.25000000000000 0.39242029697471 32.065 > 19 20 S 0.99485228036408 0.25000000000000 0.39242029697471 32.065 > 19 21 S 0.49485228036408 0.58333333333333 0.39242029697471 32.065 > 19 22 S 0.99485228036408 0.58333333333333 0.39242029697471 32.065 > 19 23 S 0.49485228036408 0.91666666666667 0.39242029697471 32.065 > 19 24 S 0.99485228036408 0.91666666666667 0.39242029697471 32.065 > 19 25 S 0.33390508299731 0.08333333333333 0.48552151186500 32.065 > 25 26 S 0.83390508299731 0.08333333333333 0.48552151186500 32.065 > 25 27 S 0.33390508299731 0.41666666666667 0.48552151186500 32.065 > 25 28 S 0.83390508299731 0.41666666666667 0.48552151186500 32.065 > 25 29 S 0.33390508299731 0.75000000000000 0.48552151186500 32.065 > 25 30 S 0.83390508299731 0.75000000000000 0.48552151186500 32.065 > 25 31 S 0.16609491700269 0.25000000000000 0.51447848813500 32.065 > 31 32 S 0.66609491700269 0.25000000000000 0.51447848813500 32.065 > 31 33 S 0.16609491700269 0.58333333333333 0.51447848813500 32.065 > 31 34 S 0.66609491700269 0.58333333333333 0.51447848813500 32.065 > 31 35 S 0.16609491700269 0.91666666666667 0.51447848813500 32.065 > 31 36 S 0.66609491700269 0.91666666666667 0.51447848813500 32.065 > 31 37 S 0.08390508299731 0.08333333333333 0.01447848813500 32.065 > 37 38 S 0.58390508299731 0.08333333333333 0.01447848813500 32.065 > 37 39 S 0.08390508299731 0.41666666666667 0.01447848813500 32.065 > 37 40 S 0.58390508299731 0.41666666666667 0.01447848813500 32.065 > 37 41 S 0.08390508299731 0.75000000000000 0.01447848813500 32.065 > 37 42 S 0.58390508299731 0.75000000000000 0.01447848813500 32.065 > 37 43 S 0.41609491700269 0.25000000000000 0.98552151186500 32.065 > 43 44 S 0.91609491700269 0.25000000000000 0.98552151186500 32.065 > 43 45 S 0.41609491700269 0.58333333333333 0.98552151186500 32.065 > 43 46 S 0.91609491700269 0.58333333333333 0.98552151186500 32.065 > 43 47 S 0.41609491700269 0.91666666666667 0.98552151186500 32.065 > 43 48 S 0.91609491700269 0.91666666666667 0.98552151186500 32.065 > 43 49 S 0.36344375778076 0.25000000000000 0.71849843276315 32.065 > 49 50 S 0.86344375778076 0.25000000000000 0.71849843276315 32.065 > 49 51 S 0.36344375778076 0.58333333333333 0.71849843276315 32.065 > 49 52 S 0.86344375778076 0.58333333333333 0.71849843276315 32.065 > 49 53 S 0.36344375778076 0.91666666666667 0.71849843276315 32.065 > 49 54 S 0.86344375778076 0.91666666666667 0.71849843276315 32.065 > 49 55 S 0.13655624221924 0.08333333333333 0.28150156723685 32.065 > 55 56 S 0.63655624221924 0.08333333333333 0.28150156723685 32.065 > 55 57 S 0.13655624221924 0.41666666666667 0.28150156723685 32.065 > 55 58 S 0.63655624221924 0.41666666666667 0.28150156723685 32.065 > 55 59 S 0.13655624221924 0.75000000000000 0.28150156723685 32.065 > 55 60 S 0.63655624221924 0.75000000000000 0.28150156723685 32.065 > 55 61 S 0.11344375778076 0.25000000000000 0.78150156723685 32.065 > 61 62 S 0.61344375778076 0.25000000000000 0.78150156723685 32.065 > 61 63 S 0.11344375778076 0.58333333333333 0.78150156723685 32.065 > 61 64 S 0.61344375778076 0.58333333333333 0.78150156723685 32.065 > 61 65 S 0.11344375778076 0.91666666666667 0.78150156723685 32.065 > 61 66 S 0.61344375778076 0.91666666666667 0.78150156723685 32.065 > 61 67 S 0.38655624221924 0.08333333333333 0.21849843276315 32.065 > 67 68 S 0.88655624221924 0.08333333333333 0.21849843276315 32.065 > 67 69 S 0.38655624221924 0.41666666666667 0.21849843276315 32.065 > 67 70 S 0.88655624221924 0.41666666666667 0.21849843276315 32.065 > 67 71 S 0.38655624221924 0.75000000000000 0.21849843276315 32.065 > 67 72 S 0.88655624221924 0.75000000000000 0.21849843276315 32.065 > 67 73 Zr 0.33321512312084 0.08333333333333 0.04995219304628 91.224 > 73 74 Zr 0.83321512312084 0.08333333333333 0.04995219304628 91.224 > 73 75 Zr 0.33321512312084 0.41666666666667 0.04995219304628 91.224 > 73 76 Zr 0.83321512312084 0.41666666666667 0.04995219304628 91.224 > 73 77 Zr 0.33321512312084 0.75000000000000 0.04995219304628 91.224 > 73 78 Zr 0.83321512312084 0.75000000000000 0.04995219304628 91.224 > 73 79 Zr 0.16678487687916 0.25000000000000 0.95004780695372 91.224 > 79 80 Zr 0.66678487687916 0.25000000000000 0.95004780695372 91.224 > 79 81 Zr 0.16678487687916 0.58333333333333 0.95004780695372 91.224 > 79 82 Zr 0.66678487687916 0.58333333333333 0.95004780695372 91.224 > 79 83 Zr 0.16678487687916 0.91666666666667 0.95004780695372 91.224 > 79 84 Zr 0.66678487687916 0.91666666666667 0.95004780695372 91.224 > 79 85 Zr 0.08321512312084 0.08333333333333 0.45004780695372 91.224 > 85 86 Zr 0.58321512312084 0.08333333333333 0.45004780695372 91.224 > 85 87 Zr 0.08321512312084 0.41666666666667 0.45004780695372 91.224 > 85 88 Zr 0.58321512312084 0.41666666666667 0.45004780695372 91.224 > 85 89 Zr 0.08321512312084 0.75000000000000 0.45004780695372 91.224 > 85 90 Zr 0.58321512312084 0.75000000000000 0.45004780695372 91.224 > 85 91 Zr 0.41678487687916 0.25000000000000 0.54995219304628 91.224 > 91 92 Zr 0.91678487687916 0.25000000000000 0.54995219304628 91.224 > 91 93 Zr 0.41678487687916 0.58333333333333 0.54995219304628 91.224 > 91 94 Zr 0.91678487687916 0.58333333333333 0.54995219304628 91.224 > 91 95 Zr 0.41678487687916 0.91666666666667 0.54995219304628 91.224 > 91 96 Zr 0.91678487687916 0.91666666666667 0.54995219304628 91.224 > 91 97 Pb 0.00764360188944 0.08333333333333 0.82825329738614 207.200 > 97 98 Pb 0.50764360188944 0.08333333333333 0.82825329738614 207.200 > 97 99 Pb 0.00764360188944 0.41666666666667 0.82825329738614 207.200 > 97 100 Pb 0.50764360188944 0.41666666666667 0.82825329738614 207.200 > 97 101 Pb 0.00764360188944 0.75000000000000 0.82825329738614 207.200 > 97 102 Pb 0.50764360188944 0.75000000000000 0.82825329738614 207.200 > 97 103 Pb 0.49235639811056 0.25000000000000 0.17174670261386 207.200 > 103 104 Pb 0.99235639811056 0.25000000000000 0.17174670261386 207.200 > 103 105 Pb 0.49235639811056 0.58333333333333 0.17174670261386 207.200 > 103 106 Pb 0.99235639811056 0.58333333333333 0.17174670261386 207.200 > 103 107 Pb 0.49235639811056 0.91666666666667 0.17174670261386 207.200 > 103 108 Pb 0.99235639811056 0.91666666666667 0.17174670261386 207.200 > 103 109 Pb 0.25764360188944 0.08333333333333 0.67174670261386 207.200 > 109 110 Pb 0.75764360188944 0.08333333333333 0.67174670261386 207.200 > 109 111 Pb 0.25764360188944 0.41666666666667 0.67174670261386 207.200 > 109 112 Pb 0.75764360188944 0.41666666666667 0.67174670261386 207.200 > 109 113 Pb 0.25764360188944 0.75000000000000 0.67174670261386 207.200 > 109 114 Pb 0.75764360188944 0.75000000000000 0.67174670261386 207.200 > 109 115 Pb 0.24235639811056 0.25000000000000 0.32825329738614 207.200 > 115 116 Pb 0.74235639811056 0.25000000000000 0.32825329738614 207.200 > 115 117 Pb 0.24235639811056 0.58333333333333 0.32825329738614 207.200 > 115 118 Pb 0.74235639811056 0.58333333333333 0.32825329738614 207.200 > 115 119 Pb 0.24235639811056 0.91666666666667 0.32825329738614 207.200 > 115 120 Pb 0.74235639811056 0.91666666666667 0.32825329738614 207.200 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.2069681 0.0000000 0.0000000 0.0000000 12.1789551 0.0000000 0.0000000 0.0000000 9.2497438 -------------------------- Born effective charges -------------------------- 1 S -2.7805460 0.0000000 -0.4654955 0.0000000 -3.8283619 0.0000000 -0.5499524 0.0000000 -2.7025774 2 S -2.7805460 0.0000000 -0.4654955 0.0000000 -3.8283619 0.0000000 -0.5499524 0.0000000 -2.7025774 3 S -2.7805460 0.0000000 0.4654955 0.0000000 -3.8283619 0.0000000 0.5499524 0.0000000 -2.7025774 4 S -2.7805460 0.0000000 0.4654955 0.0000000 -3.8283619 0.0000000 0.5499524 0.0000000 -2.7025774 5 S -2.7515319 0.0000000 -0.8663518 0.0000000 -4.5596418 0.0000000 -0.2011651 0.0000000 -1.9484021 6 S -2.7515319 0.0000000 -0.8663518 0.0000000 -4.5596418 0.0000000 -0.2011651 0.0000000 -1.9484021 7 S -2.7515319 0.0000000 0.8663518 0.0000000 -4.5596418 0.0000000 0.2011651 0.0000000 -1.9484021 8 S -2.7515319 0.0000000 0.8663518 0.0000000 -4.5596418 0.0000000 0.2011651 0.0000000 -1.9484021 9 S -2.9852625 0.0000000 0.5895935 0.0000000 -2.3987209 0.0000000 0.4128739 0.0000000 -2.3189704 10 S -2.9852625 0.0000000 0.5895935 0.0000000 -2.3987209 0.0000000 0.4128739 0.0000000 -2.3189704 11 S -2.9852625 0.0000000 -0.5895935 0.0000000 -2.3987209 0.0000000 -0.4128739 0.0000000 -2.3189704 12 S -2.9852625 0.0000000 -0.5895935 0.0000000 -2.3987209 0.0000000 -0.4128739 0.0000000 -2.3189704 13 Zr 4.8641534 0.0000000 1.3730215 0.0000000 7.5277707 0.0000000 1.1513962 0.0000000 3.3320703 14 Zr 4.8641534 0.0000000 1.3730215 0.0000000 7.5277707 0.0000000 1.1513962 0.0000000 3.3320703 15 Zr 4.8641534 0.0000000 -1.3730215 0.0000000 7.5277707 0.0000000 -1.1513962 0.0000000 3.3320703 16 Zr 4.8641534 0.0000000 -1.3730215 0.0000000 7.5277707 0.0000000 -1.1513962 0.0000000 3.3320703 17 Pb 3.6531869 0.0000000 0.0943526 0.0000000 3.2589539 0.0000000 0.5991086 0.0000000 3.6378796 18 Pb 3.6531869 0.0000000 0.0943526 0.0000000 3.2589539 0.0000000 0.5991086 0.0000000 3.6378796 19 Pb 3.6531869 0.0000000 -0.0943526 0.0000000 3.2589539 0.0000000 -0.5991086 0.0000000 3.6378796 20 Pb 3.6531869 0.0000000 -0.0943526 0.0000000 3.2589539 0.0000000 -0.5991086 0.0000000 3.6378796 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zxz) -0.00000000 (zxz) -0.00000000 (zzx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 13 4 ] 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: 0.54, Number of G-points: 283, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.781 ( 0.000 0.000 0.000) 0.000 0.790 ( 0.000 0.000 0.000) 0.000 1.127 ( 0.000 0.000 0.000) 0.000 1.166 ( 0.000 0.000 0.000) 0.000 1.170 ( 0.000 0.000 0.000) 0.000 1.218 ( 0.000 0.000 0.000) 0.000 1.245 ( 0.000 0.000 0.000) 0.000 1.398 ( 0.000 0.000 0.000) 0.000 1.661 ( 0.000 0.000 0.000) 0.000 1.675 ( 0.000 0.000 0.000) 0.000 1.901 ( 0.000 0.000 0.000) 0.000 1.990 ( 0.000 0.000 0.000) 0.000 2.258 ( 0.000 0.000 0.000) 0.000 2.262 ( 0.000 0.000 0.000) 0.000 2.288 ( 0.000 0.000 0.000) 0.000 2.309 ( 0.000 0.000 0.000) 0.000 2.381 ( 0.000 0.000 0.000) 0.000 2.846 ( 0.000 0.000 0.000) 0.000 2.985 ( 0.000 0.000 0.000) 0.000 4.453 ( 0.000 0.000 0.000) 0.000 4.547 ( 0.000 0.000 0.000) 0.000 4.744 ( 0.000 0.000 0.000) 0.000 4.862 ( 0.000 0.000 0.000) 0.000 5.004 ( 0.000 0.000 0.000) 0.000 5.020 ( 0.000 0.000 0.000) 0.000 5.361 ( 0.000 0.000 0.000) 0.000 5.433 ( 0.000 0.000 0.000) 0.000 5.548 ( 0.000 0.000 0.000) 0.000 5.713 ( 0.000 0.000 0.000) 0.000 5.875 ( 0.000 0.000 0.000) 0.000 5.886 ( 0.000 0.000 0.000) 0.000 5.935 ( 0.000 0.000 0.000) 0.000 5.950 ( 0.000 0.000 0.000) 0.000 5.996 ( 0.000 0.000 0.000) 0.000 6.253 ( 0.000 0.000 0.000) 0.000 6.318 ( 0.000 0.000 0.000) 0.000 6.733 ( 0.000 0.000 0.000) 0.000 7.064 ( 0.000 0.000 0.000) 0.000 7.106 ( 0.000 0.000 0.000) 0.000 7.387 ( 0.000 0.000 0.000) 0.000 7.438 ( 0.000 0.000 0.000) 0.000 7.800 ( 0.000 0.000 0.000) 0.000 7.818 ( 0.000 0.000 0.000) 0.000 7.826 ( 0.000 0.000 0.000) 0.000 8.000 ( 0.000 0.000 0.000) 0.000 8.146 ( 0.000 0.000 0.000) 0.000 8.483 ( 0.000 0.000 0.000) 0.000 8.785 ( 0.000 0.000 0.000) 0.000 8.982 ( 0.000 0.000 0.000) 0.000 8.987 ( 0.000 0.000 0.000) 0.000 8.989 ( 0.000 0.000 0.000) 0.000 9.354 ( 0.000 0.000 0.000) 0.000 9.561 ( 0.000 0.000 0.000) 0.000 9.604 ( 0.000 0.000 0.000) 0.000 9.757 ( 0.000 0.000 0.000) 0.000 9.911 ( 0.000 0.000 0.000) 0.000 10.160 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.288 ( 15.161 0.000 0.000) 15.161 0.443 ( 22.047 0.000 0.000) 22.047 0.477 ( 23.592 0.000 0.000) 23.592 0.793 ( 1.401 0.000 0.000) 1.401 0.848 ( 6.281 0.000 0.000) 6.281 1.123 ( -0.547 0.000 0.000) 0.547 1.137 ( -1.557 0.000 0.000) 1.557 1.158 ( -1.431 0.000 0.000) 1.431 1.273 ( 2.766 0.000 0.000) 2.766 1.290 ( 5.904 0.000 0.000) 5.904 1.401 ( -0.287 0.000 0.000) 0.287 1.686 ( 2.706 0.000 0.000) 2.706 1.696 ( 2.308 0.000 0.000) 2.308 1.866 ( -4.314 0.000 0.000) 4.314 2.037 ( 3.812 0.000 0.000) 3.812 2.230 ( -5.454 0.000 0.000) 5.454 2.237 ( -2.642 0.000 0.000) 2.642 2.254 ( 0.866 0.000 0.000) 0.866 2.279 ( -3.159 0.000 0.000) 3.159 2.583 ( -3.135 0.000 0.000) 3.135 2.959 ( 0.944 0.000 0.000) 0.944 3.011 ( 2.374 0.000 0.000) 2.374 4.404 ( -4.704 0.000 0.000) 4.704 4.479 ( -6.581 0.000 0.000) 6.581 4.800 ( 5.860 0.000 0.000) 5.860 4.919 ( 2.875 0.000 0.000) 2.875 5.033 ( 2.991 0.000 0.000) 2.991 5.046 ( 2.090 0.000 0.000) 2.090 5.344 ( -1.700 0.000 0.000) 1.700 5.389 ( -4.091 0.000 0.000) 4.091 5.530 ( -2.060 0.000 0.000) 2.060 5.645 ( -6.593 0.000 0.000) 6.593 5.852 ( -2.011 0.000 0.000) 2.011 5.867 ( -1.476 0.000 0.000) 1.476 5.984 ( 2.593 0.000 0.000) 2.593 6.007 ( 0.951 0.000 0.000) 0.951 6.281 ( 2.854 0.000 0.000) 2.854 6.365 ( 3.936 0.000 0.000) 3.936 6.758 ( 2.580 0.000 0.000) 2.580 6.899 ( 0.391 0.000 0.000) 0.391 7.097 ( 3.384 0.000 0.000) 3.384 7.128 ( 2.234 0.000 0.000) 2.234 7.376 ( -1.231 0.000 0.000) 1.231 7.423 ( -1.610 0.000 0.000) 1.610 7.786 ( -1.524 0.000 0.000) 1.524 7.793 ( -2.310 0.000 0.000) 2.310 7.998 ( 3.624 0.000 0.000) 3.624 8.186 ( 4.537 0.000 0.000) 4.537 8.446 ( -3.700 0.000 0.000) 3.700 8.786 ( 0.101 0.000 0.000) 0.101 8.888 ( -3.433 0.000 0.000) 3.433 8.947 ( -4.326 0.000 0.000) 4.326 9.131 ( 8.192 0.000 0.000) 8.192 9.368 ( 1.614 0.000 0.000) 1.614 9.478 ( -0.637 0.000 0.000) 0.637 9.563 ( -0.974 0.000 0.000) 0.974 9.614 ( 1.047 0.000 0.000) 1.047 9.748 ( -0.884 0.000 0.000) 0.884 9.905 ( -0.650 0.000 0.000) 0.650 10.120 ( -5.833 0.000 0.000) 5.833 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 13.457 0.000 0.000) 13.457 0.792 ( 15.129 0.000 0.000) 15.129 0.800 ( 8.077 0.000 0.000) 8.077 0.883 ( 8.543 0.000 0.000) 8.543 0.972 ( 6.065 0.000 0.000) 6.065 1.105 ( -1.429 0.000 0.000) 1.429 1.113 ( -3.612 0.000 0.000) 3.612 1.134 ( 1.708 0.000 0.000) 1.708 1.337 ( 3.565 0.000 0.000) 3.565 1.363 ( -2.859 0.000 0.000) 2.859 1.410 ( 6.257 0.000 0.000) 6.257 1.733 ( -9.590 0.000 0.000) 9.590 1.755 ( 4.230 0.000 0.000) 4.230 1.757 ( 3.867 0.000 0.000) 3.867 2.079 ( 0.344 0.000 0.000) 0.344 2.125 ( -4.756 0.000 0.000) 4.756 2.174 ( -3.654 0.000 0.000) 3.654 2.201 ( -4.744 0.000 0.000) 4.744 2.325 ( 6.192 0.000 0.000) 6.192 2.518 ( -3.698 0.000 0.000) 3.698 2.987 ( 2.274 0.000 0.000) 2.274 3.049 ( 1.009 0.000 0.000) 1.009 4.309 ( -4.611 0.000 0.000) 4.611 4.343 ( -6.840 0.000 0.000) 6.840 4.947 ( 9.265 0.000 0.000) 9.265 4.982 ( 3.601 0.000 0.000) 3.601 5.071 ( 0.147 0.000 0.000) 0.147 5.101 ( 3.484 0.000 0.000) 3.484 5.307 ( -2.026 0.000 0.000) 2.026 5.313 ( -3.358 0.000 0.000) 3.358 5.470 ( -4.167 0.000 0.000) 4.167 5.499 ( -8.066 0.000 0.000) 8.066 5.820 ( -1.036 0.000 0.000) 1.036 5.839 ( -1.489 0.000 0.000) 1.489 6.024 ( 1.437 0.000 0.000) 1.437 6.025 ( 0.938 0.000 0.000) 0.938 6.349 ( 4.000 0.000 0.000) 4.000 6.420 ( 1.355 0.000 0.000) 1.355 6.820 ( 3.624 0.000 0.000) 3.624 6.901 ( -0.463 0.000 0.000) 0.463 7.175 ( 4.486 0.000 0.000) 4.486 7.182 ( 3.269 0.000 0.000) 3.269 7.344 ( -2.051 0.000 0.000) 2.051 7.379 ( -3.017 0.000 0.000) 3.017 7.747 ( -2.221 0.000 0.000) 2.221 7.749 ( -2.060 0.000 0.000) 2.060 8.086 ( 5.587 0.000 0.000) 5.587 8.282 ( 0.783 0.000 0.000) 0.783 8.399 ( 3.931 0.000 0.000) 3.931 8.769 ( -4.255 0.000 0.000) 4.255 8.845 ( -4.332 0.000 0.000) 4.332 8.848 ( -1.282 0.000 0.000) 1.282 9.272 ( 6.641 0.000 0.000) 6.641 9.417 ( 3.659 0.000 0.000) 3.659 9.447 ( -2.912 0.000 0.000) 2.912 9.539 ( -1.739 0.000 0.000) 1.739 9.642 ( 1.998 0.000 0.000) 1.998 9.727 ( -1.497 0.000 0.000) 1.497 9.893 ( -0.427 0.000 0.000) 0.427 9.993 ( -6.818 0.000 0.000) 6.818 ======================= Grid point 3 (4/84) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( -8.488 0.000 0.000) 8.488 0.768 ( 8.488 0.000 0.000) 8.488 1.002 ( -7.443 0.000 0.000) 7.443 1.002 ( 7.443 0.000 0.000) 7.443 1.065 ( -2.692 0.000 0.000) 2.692 1.065 ( 2.692 0.000 0.000) 2.692 1.072 ( -9.661 0.000 0.000) 9.661 1.072 ( 9.661 0.000 0.000) 9.661 1.367 ( -1.288 0.000 0.000) 1.288 1.367 ( 1.288 0.000 0.000) 1.288 1.545 ( -9.272 0.000 0.000) 9.272 1.545 ( 9.272 0.000 0.000) 9.272 1.805 ( -0.064 0.000 0.000) 0.064 1.805 ( 0.064 0.000 0.000) 0.064 2.077 ( -0.528 0.000 0.000) 0.528 2.077 ( 0.528 0.000 0.000) 0.528 2.138 ( -0.895 0.000 0.000) 0.895 2.138 ( 0.895 0.000 0.000) 0.895 2.438 ( -5.235 0.000 0.000) 5.235 2.438 ( 5.235 0.000 0.000) 5.235 3.036 ( -2.270 0.000 0.000) 2.270 3.036 ( 2.270 0.000 0.000) 2.270 4.267 ( -0.748 0.000 0.000) 0.748 4.267 ( 0.748 0.000 0.000) 0.748 5.044 ( -2.822 0.000 0.000) 2.822 5.044 ( 2.822 0.000 0.000) 2.822 5.100 ( -5.250 0.000 0.000) 5.250 5.100 ( 5.250 0.000 0.000) 5.250 5.283 ( -0.155 0.000 0.000) 0.155 5.283 ( 0.155 0.000 0.000) 0.155 5.411 ( -0.248 0.000 0.000) 0.248 5.411 ( 0.248 0.000 0.000) 0.248 5.817 ( -0.655 0.000 0.000) 0.655 5.817 ( 0.655 0.000 0.000) 0.655 6.036 ( -0.053 0.000 0.000) 0.053 6.036 ( 0.053 0.000 0.000) 0.053 6.411 ( -2.237 0.000 0.000) 2.237 6.411 ( 2.237 0.000 0.000) 2.237 6.876 ( -2.226 0.000 0.000) 2.226 6.876 ( 2.226 0.000 0.000) 2.226 7.227 ( -0.320 0.000 0.000) 0.320 7.227 ( 0.320 0.000 0.000) 0.320 7.326 ( -1.465 0.000 0.000) 1.465 7.326 ( 1.465 0.000 0.000) 1.465 7.725 ( -0.116 0.000 0.000) 0.116 7.725 ( 0.116 0.000 0.000) 0.116 8.198 ( -6.228 0.000 0.000) 6.228 8.198 ( 6.228 0.000 0.000) 6.228 8.591 ( -12.222 0.000 0.000) 12.222 8.591 ( 12.222 0.000 0.000) 12.222 8.830 ( -0.694 0.000 0.000) 0.694 8.830 ( 0.694 0.000 0.000) 0.694 9.375 ( -4.640 0.000 0.000) 4.640 9.375 ( 4.640 0.000 0.000) 4.640 9.490 ( -3.610 0.000 0.000) 3.610 9.490 ( 3.610 0.000 0.000) 3.610 9.687 ( -2.650 0.000 0.000) 2.650 9.687 ( 2.650 0.000 0.000) 2.650 9.904 ( -2.316 0.000 0.000) 2.316 9.904 ( 2.316 0.000 0.000) 2.316 ======================= Grid point 7 (5/84) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.330 ( 0.000 15.984 0.000) 15.984 0.333 ( 0.000 18.942 0.000) 18.942 0.722 ( 0.000 32.327 0.000) 32.327 0.870 ( 0.000 6.981 0.000) 6.981 0.940 ( 0.000 12.295 0.000) 12.295 1.151 ( 0.000 -1.010 0.000) 1.010 1.207 ( 0.000 -2.225 0.000) 2.225 1.215 ( 0.000 -0.128 0.000) 0.128 1.241 ( 0.000 9.248 0.000) 9.248 1.279 ( 0.000 9.184 0.000) 9.184 1.368 ( 0.000 -2.021 0.000) 2.021 1.600 ( 0.000 -3.248 0.000) 3.248 1.779 ( 0.000 9.833 0.000) 9.833 1.911 ( 0.000 3.139 0.000) 3.139 2.109 ( 0.000 -3.167 0.000) 3.167 2.310 ( 0.000 19.171 0.000) 19.171 2.339 ( 0.000 6.922 0.000) 6.922 2.376 ( 0.000 9.662 0.000) 9.662 2.469 ( 0.000 11.961 0.000) 11.961 2.477 ( 0.000 8.015 0.000) 8.015 3.006 ( 0.000 15.768 0.000) 15.768 3.122 ( 0.000 13.643 0.000) 13.643 4.454 ( 0.000 -0.080 0.000) 0.080 4.536 ( 0.000 -0.983 0.000) 0.983 4.793 ( 0.000 -5.176 0.000) 5.176 4.990 ( 0.000 -2.644 0.000) 2.644 5.333 ( 0.000 -2.594 0.000) 2.594 5.339 ( 0.000 3.788 0.000) 3.788 5.573 ( 0.000 30.071 0.000) 30.071 5.619 ( 0.000 5.622 0.000) 5.622 5.791 ( 0.000 2.617 0.000) 2.617 5.872 ( 0.000 7.823 0.000) 7.823 5.988 ( 0.000 4.665 0.000) 4.665 6.008 ( 0.000 5.719 0.000) 5.719 6.017 ( 0.000 16.024 0.000) 16.024 6.186 ( 0.000 17.419 0.000) 17.419 6.229 ( 0.000 -2.224 0.000) 2.224 6.318 ( 0.000 0.034 0.000) 0.034 6.670 ( 0.000 -1.773 0.000) 1.773 7.062 ( 0.000 2.908 0.000) 2.908 7.193 ( 0.000 6.241 0.000) 6.241 7.351 ( 0.000 -3.429 0.000) 3.429 7.412 ( 0.000 -2.431 0.000) 2.431 7.765 ( 0.000 -3.380 0.000) 3.380 7.776 ( 0.000 -3.947 0.000) 3.947 7.799 ( 0.000 -2.762 0.000) 2.762 8.041 ( 0.000 3.924 0.000) 3.924 8.097 ( 0.000 -4.713 0.000) 4.713 8.473 ( 0.000 -0.724 0.000) 0.724 8.733 ( 0.000 -4.750 0.000) 4.750 8.937 ( 0.000 -4.653 0.000) 4.653 8.943 ( 0.000 -3.659 0.000) 3.659 8.979 ( 0.000 -1.081 0.000) 1.081 9.293 ( 0.000 2.187 0.000) 2.187 9.320 ( 0.000 -3.296 0.000) 3.296 9.524 ( 0.000 -3.470 0.000) 3.470 9.587 ( 0.000 -1.513 0.000) 1.513 9.745 ( 0.000 -1.105 0.000) 1.105 9.877 ( 0.000 -2.980 0.000) 2.980 10.059 ( 0.000 -9.190 0.000) 9.190 ======================= Grid point 8 (6/84) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.340 ( 8.398 10.911 0.000) 13.769 0.406 ( 7.606 10.586 0.000) 13.035 0.825 ( -1.289 5.103 0.000) 5.264 0.921 ( 13.993 22.913 0.000) 26.848 1.026 ( 6.340 12.344 0.000) 13.877 1.133 ( -1.284 -0.104 0.000) 1.288 1.234 ( 2.663 -2.044 0.000) 3.357 1.234 ( 1.583 5.771 0.000) 5.984 1.267 ( -1.353 8.889 0.000) 8.991 1.272 ( 2.855 2.030 0.000) 3.503 1.365 ( -0.740 -2.323 0.000) 2.438 1.582 ( -2.176 -6.083 0.000) 6.460 1.808 ( 2.977 9.679 0.000) 10.127 1.871 ( -3.051 2.981 0.000) 4.265 2.159 ( 4.209 -1.000 0.000) 4.326 2.323 ( -3.577 7.364 0.000) 8.186 2.344 ( 3.108 18.805 0.000) 19.060 2.359 ( 0.177 12.476 0.000) 12.477 2.466 ( -0.379 14.340 0.000) 14.346 2.507 ( 1.733 2.495 0.000) 3.038 3.023 ( 1.977 14.335 0.000) 14.471 3.136 ( 1.435 12.754 0.000) 12.835 4.408 ( -4.372 0.292 0.000) 4.382 4.474 ( -6.121 -0.519 0.000) 6.143 4.821 ( 2.738 -4.431 0.000) 5.208 4.997 ( 0.835 -2.384 0.000) 2.526 5.305 ( -2.924 -2.617 0.000) 3.924 5.315 ( -2.875 -0.637 0.000) 2.945 5.539 ( -2.660 30.761 0.000) 30.876 5.580 ( -5.977 11.876 0.000) 13.295 5.703 ( -9.853 17.211 0.000) 19.832 5.752 ( -3.942 5.065 0.000) 6.418 5.939 ( -3.151 8.145 0.000) 8.734 5.992 ( -0.702 10.640 0.000) 10.663 6.091 ( 3.533 12.121 0.000) 12.625 6.135 ( -2.549 8.720 0.000) 9.084 6.290 ( 4.235 4.909 0.000) 6.483 6.351 ( 2.882 -1.250 0.000) 3.141 6.721 ( 4.922 0.273 0.000) 4.930 7.087 ( 1.780 4.093 0.000) 4.463 7.199 ( 0.641 5.088 0.000) 5.128 7.307 ( -11.853 6.136 0.000) 13.347 7.386 ( -13.723 11.023 0.000) 17.602 7.402 ( -1.055 -1.995 0.000) 2.257 7.746 ( -1.829 -3.807 0.000) 4.224 7.760 ( -1.821 -3.287 0.000) 3.758 8.043 ( 2.538 4.163 0.000) 4.876 8.147 ( 5.418 -3.624 0.000) 6.519 8.448 ( -2.489 0.425 0.000) 2.525 8.745 ( 0.379 -4.255 0.000) 4.272 8.864 ( -3.665 -2.336 0.000) 4.346 8.905 ( -3.455 -3.872 0.000) 5.189 9.094 ( 7.400 -3.588 0.000) 8.224 9.328 ( 0.871 -3.772 0.000) 3.871 9.370 ( 3.320 -5.942 0.000) 6.806 9.509 ( -1.728 -4.167 0.000) 4.511 9.596 ( 0.952 -1.613 0.000) 1.873 9.727 ( -1.410 -1.717 0.000) 2.222 9.871 ( -0.589 -2.952 0.000) 3.010 10.030 ( -3.716 -7.872 0.000) 8.704 ======================= Grid point 9 (7/84) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 9.828 3.893 0.000) 10.571 0.582 ( 13.169 -2.474 0.000) 13.399 0.869 ( 5.882 1.751 0.000) 6.137 1.049 ( -1.378 4.738 0.000) 4.935 1.135 ( 4.451 11.384 0.000) 12.224 1.151 ( 2.772 9.302 0.000) 9.706 1.230 ( -2.224 7.717 0.000) 8.031 1.275 ( 3.190 10.393 0.000) 10.872 1.291 ( 2.983 -1.444 0.000) 3.314 1.316 ( -3.048 -3.526 0.000) 4.661 1.339 ( 2.568 -3.607 0.000) 4.428 1.511 ( -5.203 -10.143 0.000) 11.400 1.842 ( 0.611 6.088 0.000) 6.118 1.871 ( 2.918 8.660 0.000) 9.139 2.236 ( 3.470 2.781 0.000) 4.447 2.247 ( -3.134 9.532 0.000) 10.034 2.367 ( -1.539 15.106 0.000) 15.184 2.376 ( 0.909 18.213 0.000) 18.236 2.477 ( 1.985 18.003 0.000) 18.112 2.509 ( -0.856 1.271 0.000) 1.532 3.078 ( 3.657 12.186 0.000) 12.723 3.162 ( 0.756 11.792 0.000) 11.816 4.319 ( -4.403 1.025 0.000) 4.521 4.345 ( -6.474 0.382 0.000) 6.485 4.890 ( 4.696 -3.038 0.000) 5.593 5.014 ( 0.434 -2.058 0.000) 2.103 5.237 ( -4.666 -3.914 0.000) 6.090 5.239 ( -3.587 -2.350 0.000) 4.288 5.457 ( -3.274 23.789 0.000) 24.013 5.500 ( -1.754 26.243 0.000) 26.302 5.631 ( -1.240 11.335 0.000) 11.403 5.668 ( -4.244 10.458 0.000) 11.287 5.899 ( -1.148 6.785 0.000) 6.881 5.948 ( -3.251 12.313 0.000) 12.735 6.125 ( 0.873 6.805 0.000) 6.861 6.136 ( 1.297 11.161 0.000) 11.236 6.364 ( 3.429 4.893 0.000) 5.975 6.399 ( 1.816 -0.695 0.000) 1.944 6.822 ( 5.283 2.535 0.000) 5.859 7.016 ( -7.126 11.111 0.000) 13.200 7.192 ( 2.248 1.033 0.000) 2.474 7.214 ( 0.883 2.077 0.000) 2.257 7.330 ( -0.981 -1.218 0.000) 1.564 7.373 ( -1.992 -0.795 0.000) 2.145 7.708 ( -1.802 -3.858 0.000) 4.258 7.720 ( -2.158 -2.822 0.000) 3.552 8.116 ( 4.928 2.860 0.000) 5.698 8.261 ( 3.202 -2.140 0.000) 3.852 8.419 ( 2.718 2.166 0.000) 3.476 8.730 ( -3.499 -3.739 0.000) 5.121 8.818 ( -1.507 -2.850 0.000) 3.224 8.823 ( -3.957 -2.184 0.000) 4.519 9.229 ( 6.969 -4.591 0.000) 8.345 9.352 ( 1.677 -5.555 0.000) 5.803 9.390 ( -0.638 -5.672 0.000) 5.708 9.457 ( -3.771 -6.446 0.000) 7.468 9.622 ( 1.882 -1.823 0.000) 2.620 9.700 ( -1.611 -2.355 0.000) 2.853 9.860 ( -0.305 -2.839 0.000) 2.856 9.939 ( -5.081 -4.758 0.000) 6.961 ======================= Grid point 10 (8/84) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( -1.509 -1.213 0.000) 1.936 0.707 ( 1.509 -1.213 0.000) 1.936 0.990 ( -4.985 -0.371 0.000) 4.999 0.990 ( 4.985 -0.371 0.000) 4.999 1.156 ( -0.035 10.835 0.000) 10.835 1.156 ( 0.035 10.835 0.000) 10.835 1.237 ( -3.003 4.316 0.000) 5.258 1.237 ( 3.003 4.316 0.000) 5.258 1.323 ( -0.136 1.345 0.000) 1.352 1.323 ( 0.136 1.345 0.000) 1.352 1.413 ( -4.895 -7.043 0.000) 8.577 1.413 ( 4.895 -7.043 0.000) 8.577 1.879 ( -2.056 7.106 0.000) 7.398 1.879 ( 2.056 7.106 0.000) 7.398 2.244 ( -2.114 9.449 0.000) 9.683 2.244 ( 2.114 9.449 0.000) 9.683 2.362 ( -1.863 15.032 0.000) 15.147 2.362 ( 1.863 15.032 0.000) 15.147 2.503 ( -0.333 11.043 0.000) 11.048 2.503 ( 0.333 11.043 0.000) 11.048 3.144 ( -2.781 11.670 0.000) 11.996 3.144 ( 2.781 11.670 0.000) 11.996 4.276 ( -0.484 1.117 0.000) 1.217 4.276 ( 0.484 1.117 0.000) 1.217 4.981 ( -4.241 -2.229 0.000) 4.791 4.981 ( 4.241 -2.229 0.000) 4.791 5.193 ( -0.638 -3.603 0.000) 3.659 5.193 ( 0.638 -3.603 0.000) 3.659 5.459 ( -2.291 21.461 0.000) 21.583 5.459 ( 2.291 21.461 0.000) 21.583 5.623 ( -0.566 13.538 0.000) 13.549 5.623 ( 0.566 13.538 0.000) 13.549 5.901 ( -1.453 8.754 0.000) 8.874 5.901 ( 1.453 8.754 0.000) 8.874 6.142 ( -0.513 9.162 0.000) 9.177 6.142 ( 0.513 9.162 0.000) 9.177 6.407 ( -1.041 2.268 0.000) 2.495 6.407 ( 1.041 2.268 0.000) 2.495 6.912 ( -4.710 5.045 0.000) 6.902 6.912 ( 4.710 5.045 0.000) 6.902 7.223 ( -0.310 -0.598 0.000) 0.674 7.223 ( 0.310 -0.598 0.000) 0.674 7.335 ( -1.637 0.152 0.000) 1.644 7.335 ( 1.637 0.152 0.000) 1.644 7.693 ( -0.375 -3.104 0.000) 3.126 7.693 ( 0.375 -3.104 0.000) 3.126 8.214 ( -5.214 1.406 0.000) 5.400 8.214 ( 5.214 1.406 0.000) 5.400 8.580 ( -10.790 -0.836 0.000) 10.822 8.580 ( 10.790 -0.836 0.000) 10.822 8.801 ( -0.422 -2.848 0.000) 2.879 8.801 ( 0.422 -2.848 0.000) 2.879 9.344 ( -4.857 -3.057 0.000) 5.739 9.344 ( 4.857 -3.057 0.000) 5.739 9.390 ( -2.645 -9.087 0.000) 9.465 9.390 ( 2.645 -9.087 0.000) 9.465 9.663 ( -2.313 -2.213 0.000) 3.201 9.663 ( 2.313 -2.213 0.000) 3.201 9.871 ( -1.908 -2.978 0.000) 3.537 9.871 ( 1.908 -2.978 0.000) 3.537 ======================= Grid point 14 (9/84) ======================= q-point: ( 0.00 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 0.000 12.776 0.000) 12.776 0.740 ( 0.000 19.349 0.000) 19.349 1.034 ( 0.000 8.244 0.000) 8.244 1.063 ( 0.000 -0.013 0.000) 0.013 1.135 ( 0.000 -0.209 0.000) 0.209 1.179 ( 0.000 3.200 0.000) 3.200 1.305 ( 0.000 12.106 0.000) 12.106 1.323 ( 0.000 11.483 0.000) 11.483 1.348 ( 0.000 5.809 0.000) 5.809 1.450 ( 0.000 10.339 0.000) 10.339 1.490 ( 0.000 10.698 0.000) 10.698 1.573 ( 0.000 0.618 0.000) 0.618 1.979 ( 0.000 8.117 0.000) 8.117 2.055 ( 0.000 0.533 0.000) 0.533 2.069 ( 0.000 11.760 0.000) 11.760 2.520 ( 0.000 9.857 0.000) 9.857 2.657 ( 0.000 8.916 0.000) 8.916 2.697 ( 0.000 9.374 0.000) 9.374 2.745 ( 0.000 26.766 0.000) 26.766 2.854 ( 0.000 30.549 0.000) 30.549 3.462 ( 0.000 27.041 0.000) 27.041 3.529 ( 0.000 24.806 0.000) 24.806 4.441 ( 0.000 -1.469 0.000) 1.469 4.500 ( 0.000 -2.783 0.000) 2.783 4.706 ( 0.000 -2.692 0.000) 2.692 4.930 ( 0.000 -2.811 0.000) 2.811 5.265 ( 0.000 -3.741 0.000) 3.741 5.285 ( 0.000 -4.488 0.000) 4.488 5.739 ( 0.000 5.651 0.000) 5.651 5.782 ( 0.000 -2.956 0.000) 2.956 6.008 ( 0.000 6.782 0.000) 6.782 6.081 ( 0.000 11.037 0.000) 11.037 6.098 ( 0.000 5.539 0.000) 5.539 6.108 ( 0.000 0.361 0.000) 0.361 6.173 ( 0.000 -2.371 0.000) 2.371 6.322 ( 0.000 0.552 0.000) 0.552 6.469 ( 0.000 24.254 0.000) 24.254 6.629 ( 0.000 23.331 0.000) 23.331 6.933 ( 0.000 25.938 0.000) 25.938 7.126 ( 0.000 2.716 0.000) 2.716 7.253 ( 0.000 -5.909 0.000) 5.909 7.316 ( 0.000 6.395 0.000) 6.395 7.341 ( 0.000 -4.376 0.000) 4.376 7.665 ( 0.000 -6.557 0.000) 6.557 7.669 ( 0.000 -5.491 0.000) 5.491 7.723 ( 0.000 -4.072 0.000) 4.072 7.961 ( 0.000 -8.127 0.000) 8.127 8.148 ( 0.000 6.221 0.000) 6.221 8.472 ( 0.000 1.137 0.000) 1.137 8.604 ( 0.000 -7.505 0.000) 7.505 8.812 ( 0.000 -7.066 0.000) 7.066 8.844 ( 0.000 -5.621 0.000) 5.621 8.937 ( 0.000 -3.307 0.000) 3.307 9.223 ( 0.000 -5.856 0.000) 5.856 9.329 ( 0.000 0.742 0.000) 0.742 9.427 ( 0.000 -5.779 0.000) 5.779 9.556 ( 0.000 -1.040 0.000) 1.040 9.721 ( 0.000 -0.951 0.000) 0.951 9.816 ( 0.000 -2.349 0.000) 2.349 9.829 ( 0.000 -11.796 0.000) 11.796 ======================= Grid point 15 (10/84) ======================= q-point: ( 0.17 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( 2.755 12.061 0.000) 12.372 0.701 ( -1.840 19.553 0.000) 19.640 0.960 ( -3.613 6.687 0.000) 7.601 1.119 ( -1.582 0.056 0.000) 1.583 1.134 ( 4.127 0.217 0.000) 4.133 1.209 ( 2.230 0.308 0.000) 2.251 1.328 ( -0.797 -1.041 0.000) 1.311 1.350 ( 1.916 9.064 0.000) 9.264 1.376 ( 4.588 16.923 0.000) 17.534 1.463 ( 1.261 10.443 0.000) 10.519 1.464 ( -2.646 8.661 0.000) 9.056 1.534 ( -3.192 4.311 0.000) 5.364 2.001 ( 2.235 7.961 0.000) 8.269 2.014 ( -0.521 9.564 0.000) 9.578 2.166 ( 6.215 3.908 0.000) 7.342 2.496 ( -2.604 9.350 0.000) 9.706 2.634 ( -1.873 8.551 0.000) 8.754 2.687 ( -0.931 10.738 0.000) 10.778 2.783 ( 3.859 27.477 0.000) 27.747 2.895 ( 3.392 28.068 0.000) 28.272 3.465 ( 0.450 26.684 0.000) 26.687 3.529 ( 0.160 24.352 0.000) 24.353 4.407 ( -3.203 -0.693 0.000) 3.277 4.453 ( -4.567 -1.638 0.000) 4.852 4.744 ( 3.832 -2.421 0.000) 4.533 4.943 ( 1.404 -2.527 0.000) 2.891 5.243 ( -2.315 -3.243 0.000) 3.985 5.248 ( -3.648 -3.925 0.000) 5.358 5.734 ( -0.338 5.723 0.000) 5.733 5.749 ( -2.889 -3.424 0.000) 4.480 5.966 ( -7.828 9.514 0.000) 12.321 5.973 ( -3.353 7.143 0.000) 7.891 6.128 ( 1.042 5.413 0.000) 5.512 6.141 ( 1.243 -0.292 0.000) 1.277 6.196 ( 1.986 6.909 0.000) 7.189 6.306 ( -0.861 -0.017 0.000) 0.861 6.502 ( 3.361 22.505 0.000) 22.754 6.643 ( 1.236 22.382 0.000) 22.416 6.971 ( 3.571 22.853 0.000) 23.130 7.144 ( 1.620 1.168 0.000) 1.997 7.247 ( -0.438 -4.753 0.000) 4.773 7.293 ( -2.288 4.497 0.000) 5.045 7.340 ( -0.272 -4.062 0.000) 4.071 7.563 ( -10.822 -0.018 0.000) 10.822 7.639 ( -2.284 -5.873 0.000) 6.302 7.687 ( -2.117 -1.780 0.000) 2.766 8.045 ( 7.845 -6.070 0.000) 9.919 8.155 ( 1.217 6.529 0.000) 6.641 8.474 ( 0.252 2.247 0.000) 2.261 8.616 ( 0.906 -7.823 0.000) 7.876 8.798 ( -3.459 -3.807 0.000) 5.144 8.799 ( -1.484 -6.150 0.000) 6.327 8.986 ( 3.918 -6.826 0.000) 7.871 9.227 ( 0.517 -5.515 0.000) 5.539 9.289 ( -3.635 -3.477 0.000) 5.030 9.404 ( -2.400 -5.226 0.000) 5.751 9.561 ( 0.586 -1.324 0.000) 1.448 9.682 ( -2.649 -2.847 0.000) 3.889 9.808 ( -0.702 -2.538 0.000) 2.633 9.848 ( 0.337 -8.314 0.000) 8.321 ======================= Grid point 16 (11/84) ======================= q-point: ( 0.33 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 4.397 13.827 0.000) 14.510 0.734 ( 5.116 9.775 0.000) 11.033 0.944 ( 2.077 4.740 0.000) 5.175 1.073 ( -3.367 0.444 0.000) 3.396 1.198 ( 2.351 -1.273 0.000) 2.673 1.247 ( 1.398 -1.674 0.000) 2.181 1.291 ( -2.893 -0.533 0.000) 2.942 1.321 ( -4.576 -0.081 0.000) 4.577 1.432 ( 0.975 14.286 0.000) 14.319 1.452 ( 1.454 11.899 0.000) 11.988 1.487 ( -1.441 9.426 0.000) 9.535 1.494 ( 1.602 9.514 0.000) 9.648 2.032 ( 1.967 11.473 0.000) 11.641 2.050 ( 2.451 8.140 0.000) 8.501 2.280 ( 5.821 3.183 0.000) 6.634 2.437 ( -3.196 8.462 0.000) 9.046 2.597 ( -1.807 8.051 0.000) 8.252 2.655 ( -2.775 11.496 0.000) 11.826 2.873 ( 5.002 27.535 0.000) 27.985 2.942 ( 1.206 25.465 0.000) 25.493 3.484 ( 1.767 25.545 0.000) 25.606 3.538 ( 0.393 23.747 0.000) 23.750 4.342 ( -3.177 0.951 0.000) 3.316 4.358 ( -4.679 0.799 0.000) 4.747 4.837 ( 5.922 -1.737 0.000) 6.171 4.972 ( 1.121 -1.866 0.000) 2.177 5.168 ( -4.182 -2.768 0.000) 5.015 5.187 ( -3.348 -2.338 0.000) 4.084 5.698 ( -2.069 -1.827 0.000) 2.760 5.724 ( -1.300 5.778 0.000) 5.922 5.843 ( -3.812 7.631 0.000) 8.531 5.902 ( -3.885 6.797 0.000) 7.829 6.124 ( -0.907 10.147 0.000) 10.187 6.137 ( -1.174 1.636 0.000) 2.013 6.246 ( 3.013 9.089 0.000) 9.575 6.305 ( 0.180 1.779 0.000) 1.788 6.578 ( 4.347 19.195 0.000) 19.681 6.662 ( 0.404 20.087 0.000) 20.091 7.049 ( 4.762 18.846 0.000) 19.439 7.169 ( 0.880 -2.594 0.000) 2.739 7.240 ( -3.095 0.932 0.000) 3.233 7.242 ( -0.947 1.920 0.000) 2.141 7.330 ( -0.849 -3.728 0.000) 3.824 7.358 ( -8.659 7.781 0.000) 11.641 7.609 ( -0.686 -4.510 0.000) 4.562 7.647 ( -2.124 -2.498 0.000) 3.279 8.194 ( 6.440 -4.269 0.000) 7.727 8.196 ( 2.826 4.757 0.000) 5.533 8.491 ( 2.227 4.213 0.000) 4.766 8.623 ( -0.685 -6.607 0.000) 6.643 8.742 ( -2.234 -3.904 0.000) 4.498 8.757 ( -2.842 -4.010 0.000) 4.915 9.064 ( 4.297 -10.926 0.000) 11.740 9.216 ( -3.957 -10.311 0.000) 11.044 9.243 ( 1.299 -4.437 0.000) 4.623 9.345 ( -3.729 -3.900 0.000) 5.396 9.579 ( 1.280 -2.064 0.000) 2.429 9.641 ( -1.879 -3.268 0.000) 3.769 9.796 ( -0.432 -2.932 0.000) 2.964 9.829 ( -1.858 -5.099 0.000) 5.427 ======================= Grid point 17 (12/84) ======================= q-point: (-0.50 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( -0.394 8.661 0.000) 8.670 0.795 ( 0.394 8.661 0.000) 8.670 1.005 ( -3.596 1.550 0.000) 3.916 1.005 ( 3.596 1.550 0.000) 3.916 1.222 ( -1.891 0.567 0.000) 1.975 1.222 ( 1.891 0.567 0.000) 1.975 1.275 ( -0.531 -2.651 0.000) 2.704 1.275 ( 0.531 -2.651 0.000) 2.704 1.445 ( -0.998 14.099 0.000) 14.134 1.445 ( 0.998 14.099 0.000) 14.134 1.500 ( -0.992 8.427 0.000) 8.485 1.500 ( 0.992 8.427 0.000) 8.485 2.066 ( -0.978 10.087 0.000) 10.134 2.066 ( 0.978 10.087 0.000) 10.134 2.375 ( -4.136 4.886 0.000) 6.402 2.375 ( 4.136 4.886 0.000) 6.402 2.597 ( -2.348 10.693 0.000) 10.948 2.597 ( 2.348 10.693 0.000) 10.948 2.938 ( -1.709 25.472 0.000) 25.530 2.938 ( 1.709 25.472 0.000) 25.530 3.525 ( -1.939 24.285 0.000) 24.362 3.525 ( 1.939 24.285 0.000) 24.362 4.310 ( -0.208 1.938 0.000) 1.949 4.310 ( 0.208 1.938 0.000) 1.949 4.944 ( -4.617 -1.386 0.000) 4.821 4.944 ( 4.617 -1.386 0.000) 4.821 5.136 ( -1.309 -2.070 0.000) 2.449 5.136 ( 1.309 -2.070 0.000) 2.449 5.689 ( -1.262 2.582 0.000) 2.874 5.689 ( 1.262 2.582 0.000) 2.874 5.840 ( -2.360 6.249 0.000) 6.680 5.840 ( 2.360 6.249 0.000) 6.680 6.118 ( -0.465 7.587 0.000) 7.601 6.118 ( 0.465 7.587 0.000) 7.601 6.293 ( -1.697 6.015 0.000) 6.250 6.293 ( 1.697 6.015 0.000) 6.250 6.645 ( -2.400 18.271 0.000) 18.428 6.645 ( 2.400 18.271 0.000) 18.428 7.152 ( -6.220 15.483 0.000) 16.685 7.152 ( 6.220 15.483 0.000) 16.685 7.192 ( -1.687 -1.602 0.000) 2.327 7.192 ( 1.687 -1.602 0.000) 2.327 7.311 ( -0.900 -2.244 0.000) 2.418 7.311 ( 0.900 -2.244 0.000) 2.418 7.615 ( -1.153 -3.117 0.000) 3.324 7.615 ( 1.153 -3.117 0.000) 3.324 8.240 ( -1.064 0.616 0.000) 1.229 8.240 ( 1.064 0.616 0.000) 1.229 8.569 ( -4.998 -0.549 0.000) 5.028 8.569 ( 4.998 -0.549 0.000) 5.028 8.722 ( -0.281 -4.106 0.000) 4.116 8.722 ( 0.281 -4.106 0.000) 4.116 9.142 ( -4.100 -13.150 0.000) 13.774 9.142 ( 4.100 -13.150 0.000) 13.774 9.280 ( -2.830 -3.229 0.000) 4.293 9.280 ( 2.830 -3.229 0.000) 4.293 9.607 ( -1.730 -2.906 0.000) 3.382 9.607 ( 1.730 -2.906 0.000) 3.382 9.800 ( -0.973 -3.500 0.000) 3.633 9.800 ( 0.973 -3.500 0.000) 3.633 ======================= Grid point 21 (13/84) ======================= q-point: ( 0.00 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 0.000 8.193 0.000) 8.193 1.054 ( 0.000 7.789 0.000) 7.789 1.072 ( 0.000 1.188 0.000) 1.188 1.180 ( 0.000 7.489 0.000) 7.489 1.188 ( 0.000 6.384 0.000) 6.384 1.192 ( 0.000 0.273 0.000) 0.273 1.330 ( 0.000 0.913 0.000) 0.913 1.409 ( 0.000 -1.904 0.000) 1.904 1.656 ( 0.000 9.859 0.000) 9.859 1.673 ( 0.000 13.885 0.000) 13.885 1.704 ( 0.000 10.165 0.000) 10.165 1.711 ( 0.000 10.663 0.000) 10.663 2.100 ( 0.000 4.004 0.000) 4.004 2.124 ( 0.000 5.037 0.000) 5.037 2.346 ( 0.000 13.813 0.000) 13.813 2.674 ( 0.000 3.173 0.000) 3.173 2.839 ( 0.000 4.429 0.000) 4.429 2.853 ( 0.000 10.836 0.000) 10.836 3.400 ( 0.000 33.930 0.000) 33.930 3.485 ( 0.000 28.762 0.000) 28.762 4.049 ( 0.000 28.816 0.000) 28.816 4.077 ( 0.000 27.260 0.000) 27.260 4.388 ( 0.000 -3.264 0.000) 3.264 4.428 ( 0.000 -3.147 0.000) 3.147 4.688 ( 0.000 0.822 0.000) 0.822 4.888 ( 0.000 -0.955 0.000) 0.955 5.189 ( 0.000 -3.515 0.000) 3.515 5.194 ( 0.000 -4.050 0.000) 4.050 5.680 ( 0.000 -6.591 0.000) 6.591 5.839 ( 0.000 3.827 0.000) 3.827 5.906 ( 0.000 -10.097 0.000) 10.097 6.084 ( 0.000 -3.965 0.000) 3.965 6.201 ( 0.000 5.874 0.000) 5.874 6.209 ( 0.000 5.376 0.000) 5.376 6.333 ( 0.000 0.387 0.000) 0.387 6.349 ( 0.000 12.238 0.000) 12.238 6.914 ( 0.000 17.734 0.000) 17.734 7.021 ( 0.000 7.628 0.000) 7.628 7.149 ( 0.000 1.763 0.000) 1.763 7.154 ( 0.000 -0.311 0.000) 0.311 7.225 ( 0.000 1.251 0.000) 1.251 7.232 ( 0.000 -6.212 0.000) 6.212 7.514 ( 0.000 -0.526 0.000) 0.526 7.528 ( 0.000 -6.220 0.000) 6.220 7.653 ( 0.000 15.286 0.000) 15.286 7.659 ( 0.000 -1.313 0.000) 1.313 7.795 ( 0.000 -7.091 0.000) 7.091 8.279 ( 0.000 5.868 0.000) 5.868 8.436 ( 0.000 -8.646 0.000) 8.646 8.518 ( 0.000 2.124 0.000) 2.124 8.665 ( 0.000 -6.926 0.000) 6.926 8.742 ( 0.000 -2.933 0.000) 2.933 8.827 ( 0.000 -7.618 0.000) 7.618 9.107 ( 0.000 -4.758 0.000) 4.758 9.292 ( 0.000 -7.171 0.000) 7.171 9.311 ( 0.000 -2.419 0.000) 2.419 9.560 ( 0.000 1.689 0.000) 1.689 9.636 ( 0.000 -5.945 0.000) 5.945 9.711 ( 0.000 -0.174 0.000) 0.174 9.791 ( 0.000 -0.204 0.000) 0.204 ======================= Grid point 22 (14/84) ======================= q-point: ( 0.17 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 1.805 7.859 0.000) 8.063 1.030 ( -2.045 9.484 0.000) 9.702 1.055 ( -1.577 2.668 0.000) 3.099 1.138 ( -2.261 2.766 0.000) 3.572 1.192 ( 0.762 5.002 0.000) 5.060 1.232 ( 1.968 3.757 0.000) 4.241 1.326 ( -0.642 0.900 0.000) 1.105 1.387 ( -2.376 -1.261 0.000) 2.690 1.665 ( 0.683 9.489 0.000) 9.513 1.671 ( -1.449 10.220 0.000) 10.323 1.687 ( 1.238 12.694 0.000) 12.755 1.736 ( 0.715 11.193 0.000) 11.216 2.125 ( 2.583 4.298 0.000) 5.014 2.173 ( 4.737 5.675 0.000) 7.392 2.349 ( 0.362 11.941 0.000) 11.947 2.650 ( -2.670 3.685 0.000) 4.550 2.829 ( -2.065 10.849 0.000) 11.044 2.842 ( 0.158 4.690 0.000) 4.693 3.420 ( 1.846 31.865 0.000) 31.919 3.481 ( -0.623 26.635 0.000) 26.642 4.046 ( -0.171 28.416 0.000) 28.416 4.071 ( -0.378 27.038 0.000) 27.041 4.376 ( -1.126 -1.753 0.000) 2.083 4.416 ( -1.316 -1.036 0.000) 1.675 4.727 ( 3.988 0.688 0.000) 4.047 4.906 ( 1.855 -0.813 0.000) 2.026 5.172 ( -2.187 -3.264 0.000) 3.929 5.177 ( -1.237 -2.981 0.000) 3.227 5.634 ( -3.278 -6.946 0.000) 7.681 5.823 ( -1.694 2.795 0.000) 3.268 5.936 ( 1.286 -8.090 0.000) 8.192 6.034 ( -5.594 -2.422 0.000) 6.096 6.186 ( -0.549 6.197 0.000) 6.221 6.219 ( 2.354 5.184 0.000) 5.693 6.329 ( -0.421 1.676 0.000) 1.728 6.383 ( 2.469 9.858 0.000) 10.162 6.925 ( 1.149 16.786 0.000) 16.825 7.027 ( 0.556 8.270 0.000) 8.288 7.102 ( -2.731 -0.807 0.000) 2.847 7.191 ( 1.743 0.223 0.000) 1.757 7.209 ( -1.557 -0.291 0.000) 1.584 7.229 ( -0.517 -6.510 0.000) 6.531 7.432 ( -5.763 -0.341 0.000) 5.773 7.470 ( -4.663 -5.745 0.000) 7.400 7.668 ( 1.443 15.594 0.000) 15.660 7.691 ( 2.117 0.935 0.000) 2.314 7.912 ( 9.619 -6.519 0.000) 11.620 8.294 ( 1.270 6.202 0.000) 6.331 8.446 ( 0.966 -8.240 0.000) 8.297 8.515 ( -0.294 0.145 0.000) 0.328 8.666 ( 0.095 -6.613 0.000) 6.614 8.742 ( -0.041 -0.562 0.000) 0.563 8.825 ( -0.059 -8.124 0.000) 8.124 9.122 ( 1.659 -4.438 0.000) 4.738 9.173 ( -8.685 -6.963 0.000) 11.132 9.335 ( -0.485 -2.273 0.000) 2.324 9.557 ( -0.282 1.214 0.000) 1.247 9.604 ( -2.039 -3.755 0.000) 4.273 9.743 ( 1.767 -2.062 0.000) 2.715 9.779 ( -1.152 -0.340 0.000) 1.201 ======================= Grid point 23 (15/84) ======================= q-point: ( 0.33 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( 3.308 6.628 0.000) 7.408 0.999 ( -1.250 9.079 0.000) 9.165 1.036 ( 0.004 3.783 0.000) 3.783 1.095 ( -2.521 2.223 0.000) 3.361 1.218 ( 1.840 3.078 0.000) 3.586 1.259 ( 0.953 3.686 0.000) 3.808 1.303 ( -1.695 1.629 0.000) 2.351 1.331 ( -3.142 1.740 0.000) 3.592 1.655 ( -0.360 8.420 0.000) 8.428 1.667 ( -0.498 7.668 0.000) 7.684 1.712 ( 1.270 12.442 0.000) 12.507 1.738 ( -0.254 12.401 0.000) 12.404 2.189 ( 3.979 5.180 0.000) 6.532 2.259 ( 2.801 9.006 0.000) 9.431 2.373 ( 3.232 5.773 0.000) 6.616 2.577 ( -5.044 4.324 0.000) 6.644 2.798 ( -0.877 10.683 0.000) 10.718 2.834 ( -1.175 6.224 0.000) 6.334 3.450 ( 1.001 26.960 0.000) 26.978 3.463 ( -1.033 23.562 0.000) 23.585 4.051 ( 0.912 28.134 0.000) 28.149 4.072 ( 0.415 26.851 0.000) 26.854 4.355 ( -0.975 0.775 0.000) 1.245 4.382 ( -2.121 2.120 0.000) 2.999 4.823 ( 5.926 0.302 0.000) 5.934 4.944 ( 1.529 -0.752 0.000) 1.704 5.122 ( -2.661 -1.650 0.000) 3.131 5.144 ( -2.218 -1.748 0.000) 2.824 5.602 ( 0.459 -6.036 0.000) 6.054 5.767 ( -4.884 -0.956 0.000) 4.977 5.923 ( -4.325 0.823 0.000) 4.403 5.926 ( -1.782 -3.755 0.000) 4.156 6.201 ( 1.676 5.460 0.000) 5.712 6.263 ( 0.368 5.268 0.000) 5.281 6.338 ( 2.619 2.460 0.000) 3.593 6.415 ( 0.615 7.308 0.000) 7.333 6.953 ( 1.770 14.811 0.000) 14.916 7.025 ( -1.533 12.650 0.000) 12.742 7.070 ( 0.180 -6.079 0.000) 6.082 7.159 ( -3.598 -4.424 0.000) 5.703 7.215 ( 0.801 -1.534 0.000) 1.730 7.223 ( -0.082 -5.188 0.000) 5.189 7.358 ( -1.943 0.247 0.000) 1.959 7.391 ( -3.345 -4.103 0.000) 5.294 7.698 ( 1.531 15.166 0.000) 15.244 7.718 ( 0.705 6.163 0.000) 6.203 8.092 ( 9.157 -5.156 0.000) 10.509 8.303 ( -1.109 5.322 0.000) 5.436 8.466 ( 1.155 -8.160 0.000) 8.241 8.506 ( -0.707 -3.961 0.000) 4.023 8.674 ( 1.010 -3.815 0.000) 3.947 8.734 ( -1.016 4.050 0.000) 4.176 8.835 ( 1.607 -10.442 0.000) 10.565 9.012 ( -7.901 -8.572 0.000) 11.657 9.167 ( 3.168 -3.005 0.000) 4.366 9.300 ( -2.964 -1.016 0.000) 3.133 9.553 ( -0.085 -0.028 0.000) 0.089 9.573 ( -1.260 -2.703 0.000) 2.982 9.755 ( -0.297 -1.956 0.000) 1.978 9.756 ( -1.046 -0.731 0.000) 1.276 ======================= Grid point 24 (16/84) ======================= q-point: (-0.50 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( -2.550 6.196 0.000) 6.700 0.969 ( 2.550 6.196 0.000) 6.700 1.053 ( -1.646 3.249 0.000) 3.642 1.053 ( 1.646 3.249 0.000) 3.642 1.255 ( -1.928 1.876 0.000) 2.690 1.255 ( 1.928 1.876 0.000) 2.690 1.288 ( -1.142 4.347 0.000) 4.494 1.288 ( 1.142 4.347 0.000) 4.494 1.656 ( -0.449 6.934 0.000) 6.949 1.656 ( 0.449 6.934 0.000) 6.949 1.730 ( -0.663 12.858 0.000) 12.875 1.730 ( 0.663 12.858 0.000) 12.875 2.254 ( -2.510 7.576 0.000) 7.981 2.254 ( 2.510 7.576 0.000) 7.981 2.471 ( -6.110 3.935 0.000) 7.267 2.471 ( 6.110 3.935 0.000) 7.267 2.804 ( -1.474 9.194 0.000) 9.312 2.804 ( 1.474 9.194 0.000) 9.312 3.455 ( -0.111 23.421 0.000) 23.421 3.455 ( 0.111 23.421 0.000) 23.421 4.072 ( -0.775 27.484 0.000) 27.495 4.072 ( 0.775 27.484 0.000) 27.495 4.351 ( -0.825 2.488 0.000) 2.621 4.351 ( 0.825 2.488 0.000) 2.621 4.924 ( -4.090 -0.595 0.000) 4.133 4.924 ( 4.090 -0.595 0.000) 4.133 5.106 ( -1.267 -0.772 0.000) 1.483 5.106 ( 1.267 -0.772 0.000) 1.483 5.659 ( -5.343 -3.917 0.000) 6.625 5.659 ( 5.343 -3.917 0.000) 6.625 5.897 ( -0.758 -0.332 0.000) 0.828 5.897 ( 0.758 -0.332 0.000) 0.828 6.238 ( -2.100 5.729 0.000) 6.102 6.238 ( 2.100 5.729 0.000) 6.102 6.398 ( -2.491 4.375 0.000) 5.035 6.398 ( 2.491 4.375 0.000) 5.035 6.988 ( -1.994 12.629 0.000) 12.786 6.988 ( 1.994 12.629 0.000) 12.786 7.098 ( -2.552 -5.252 0.000) 5.839 7.098 ( 2.552 -5.252 0.000) 5.839 7.222 ( -0.093 -3.676 0.000) 3.677 7.222 ( 0.093 -3.676 0.000) 3.677 7.351 ( -0.981 -1.588 0.000) 1.866 7.351 ( 0.981 -1.588 0.000) 1.866 7.719 ( -0.579 11.733 0.000) 11.747 7.719 ( 0.579 11.733 0.000) 11.747 8.236 ( -6.021 -0.217 0.000) 6.025 8.236 ( 6.021 -0.217 0.000) 6.025 8.489 ( -1.181 -7.120 0.000) 7.217 8.489 ( 1.181 -7.120 0.000) 7.217 8.704 ( -1.960 1.925 0.000) 2.747 8.704 ( 1.960 1.925 0.000) 2.747 8.894 ( -4.752 -10.144 0.000) 11.202 8.894 ( 4.752 -10.144 0.000) 11.202 9.234 ( -3.820 -1.258 0.000) 4.022 9.234 ( 3.820 -1.258 0.000) 4.022 9.557 ( -0.546 -1.533 0.000) 1.627 9.557 ( 0.546 -1.533 0.000) 1.627 9.748 ( -0.142 -1.289 0.000) 1.296 9.748 ( 0.142 -1.289 0.000) 1.296 ======================= Grid point 28 (17/84) ======================= q-point: ( 0.00 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 0.000 6.266 0.000) 6.266 1.108 ( 0.000 2.359 0.000) 2.359 1.115 ( 0.000 1.644 0.000) 1.644 1.203 ( 0.000 0.757 0.000) 0.757 1.295 ( 0.000 4.383 0.000) 4.383 1.369 ( 0.000 2.863 0.000) 2.863 1.372 ( 0.000 -0.669 0.000) 0.669 1.373 ( 0.000 7.965 0.000) 7.965 1.856 ( 0.000 9.360 0.000) 9.360 1.870 ( 0.000 4.984 0.000) 4.984 1.892 ( 0.000 7.300 0.000) 7.300 1.907 ( 0.000 7.803 0.000) 7.803 2.153 ( 0.000 1.467 0.000) 1.467 2.214 ( 0.000 2.906 0.000) 2.906 2.532 ( 0.000 0.795 0.000) 0.795 2.626 ( 0.000 -7.491 0.000) 7.491 2.936 ( 0.000 8.183 0.000) 8.183 3.087 ( 0.000 11.374 0.000) 11.374 3.863 ( 0.000 4.251 0.000) 4.251 3.925 ( 0.000 9.014 0.000) 9.014 4.424 ( 0.000 13.256 0.000) 13.256 4.496 ( 0.000 12.657 0.000) 12.657 4.576 ( 0.000 18.664 0.000) 18.664 4.590 ( 0.000 20.573 0.000) 20.573 4.756 ( 0.000 8.713 0.000) 8.713 4.909 ( 0.000 4.191 0.000) 4.191 5.129 ( 0.000 -1.914 0.000) 1.914 5.130 ( 0.000 -1.826 0.000) 1.826 5.532 ( 0.000 -7.214 0.000) 7.214 5.699 ( 0.000 -9.202 0.000) 9.202 5.891 ( 0.000 1.334 0.000) 1.334 6.006 ( 0.000 -3.290 0.000) 3.290 6.302 ( 0.000 3.912 0.000) 3.912 6.325 ( 0.000 6.094 0.000) 6.094 6.335 ( 0.000 -0.147 0.000) 0.147 6.574 ( 0.000 9.194 0.000) 9.194 6.937 ( 0.000 -6.243 0.000) 6.243 7.073 ( 0.000 -5.977 0.000) 5.977 7.106 ( 0.000 -4.303 0.000) 4.303 7.171 ( 0.000 -4.905 0.000) 4.905 7.207 ( 0.000 8.516 0.000) 8.516 7.315 ( 0.000 5.538 0.000) 5.538 7.430 ( 0.000 -3.197 0.000) 3.197 7.448 ( 0.000 -2.637 0.000) 2.637 7.702 ( 0.000 5.562 0.000) 5.562 7.703 ( 0.000 -1.427 0.000) 1.427 7.953 ( 0.000 10.183 0.000) 10.183 8.261 ( 0.000 -8.156 0.000) 8.156 8.359 ( 0.000 1.565 0.000) 1.565 8.488 ( 0.000 -4.343 0.000) 4.343 8.538 ( 0.000 -5.318 0.000) 5.318 8.642 ( 0.000 -9.547 0.000) 9.547 8.780 ( 0.000 5.376 0.000) 5.376 9.037 ( 0.000 -2.156 0.000) 2.156 9.159 ( 0.000 -5.078 0.000) 5.078 9.242 ( 0.000 -3.890 0.000) 3.890 9.591 ( 0.000 0.805 0.000) 0.805 9.623 ( 0.000 4.038 0.000) 4.038 9.705 ( 0.000 -0.607 0.000) 0.607 9.792 ( 0.000 -0.107 0.000) 0.107 ======================= Grid point 29 (18/84) ======================= q-point: ( 0.17 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 0.814 5.782 0.000) 5.839 1.106 ( -0.179 2.785 0.000) 2.790 1.107 ( -0.897 1.772 0.000) 1.986 1.186 ( -1.665 1.393 0.000) 2.171 1.292 ( -0.160 4.467 0.000) 4.470 1.364 ( -0.252 3.337 0.000) 3.347 1.373 ( 0.179 0.372 0.000) 0.413 1.381 ( 0.377 6.882 0.000) 6.892 1.836 ( -2.417 5.026 0.000) 5.577 1.840 ( -1.615 7.073 0.000) 7.255 1.907 ( 1.388 8.830 0.000) 8.938 1.935 ( 1.723 7.868 0.000) 8.055 2.180 ( 2.858 1.217 0.000) 3.106 2.255 ( 4.284 2.008 0.000) 4.731 2.515 ( -1.877 0.717 0.000) 2.009 2.618 ( -1.002 -6.573 0.000) 6.649 2.939 ( 0.366 7.663 0.000) 7.672 3.062 ( -2.377 11.288 0.000) 11.536 3.841 ( -2.149 5.360 0.000) 5.774 3.902 ( -2.356 8.448 0.000) 8.771 4.429 ( 0.587 13.019 0.000) 13.032 4.496 ( -0.136 12.223 0.000) 12.224 4.578 ( 0.215 19.283 0.000) 19.285 4.593 ( 0.177 20.412 0.000) 20.413 4.789 ( 3.269 7.460 0.000) 8.145 4.923 ( 1.298 2.988 0.000) 3.258 5.124 ( -0.517 -0.857 0.000) 1.001 5.130 ( -0.034 -1.099 0.000) 1.100 5.499 ( -1.960 -5.412 0.000) 5.756 5.743 ( 3.318 -9.510 0.000) 10.073 5.849 ( -4.616 0.040 0.000) 4.616 5.976 ( -2.994 -2.525 0.000) 3.917 6.315 ( 1.784 3.859 0.000) 4.252 6.321 ( -0.045 6.751 0.000) 6.751 6.357 ( 1.820 0.909 0.000) 2.034 6.571 ( -0.447 7.902 0.000) 7.914 6.937 ( 0.086 -6.171 0.000) 6.172 7.057 ( -1.510 -6.205 0.000) 6.386 7.088 ( -1.705 -4.451 0.000) 4.766 7.141 ( -3.103 -4.381 0.000) 5.369 7.207 ( 0.066 6.758 0.000) 6.758 7.312 ( -0.254 4.905 0.000) 4.912 7.385 ( -3.942 -1.865 0.000) 4.361 7.396 ( -3.615 -0.344 0.000) 3.631 7.737 ( 3.091 4.189 0.000) 5.206 7.799 ( 7.360 -3.586 0.000) 8.187 7.974 ( 2.649 10.690 0.000) 11.014 8.275 ( 1.484 -7.207 0.000) 7.358 8.391 ( 2.350 1.735 0.000) 2.921 8.459 ( -2.718 -4.310 0.000) 5.095 8.538 ( 0.601 -5.524 0.000) 5.557 8.629 ( -0.354 -8.693 0.000) 8.700 8.819 ( 2.400 4.552 0.000) 5.146 9.051 ( 1.916 -2.400 0.000) 3.071 9.059 ( -8.150 -3.536 0.000) 8.884 9.270 ( 0.948 -4.134 0.000) 4.241 9.579 ( -1.001 1.306 0.000) 1.646 9.612 ( -1.079 3.813 0.000) 3.963 9.721 ( 1.189 -0.850 0.000) 1.462 9.781 ( -1.046 0.141 0.000) 1.056 ======================= Grid point 30 (19/84) ======================= q-point: ( 0.33 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 1.569 4.524 0.000) 4.788 1.084 ( -1.521 2.177 0.000) 2.656 1.106 ( 0.287 3.251 0.000) 3.264 1.150 ( -1.951 2.153 0.000) 2.905 1.296 ( 0.629 4.134 0.000) 4.182 1.348 ( -1.540 3.458 0.000) 3.785 1.381 ( 0.676 2.910 0.000) 2.987 1.390 ( 0.558 6.174 0.000) 6.199 1.793 ( -1.948 4.238 0.000) 4.664 1.801 ( -2.239 4.887 0.000) 5.375 1.936 ( 1.582 9.378 0.000) 9.510 1.957 ( 0.617 8.783 0.000) 8.804 2.254 ( 4.853 0.919 0.000) 4.939 2.353 ( 5.078 0.377 0.000) 5.092 2.467 ( -2.597 0.584 0.000) 2.662 2.582 ( -3.102 -4.172 0.000) 5.199 2.952 ( 1.053 7.126 0.000) 7.203 3.014 ( -2.490 10.251 0.000) 10.549 3.802 ( -1.433 7.236 0.000) 7.377 3.848 ( -3.156 7.840 0.000) 8.452 4.447 ( 1.237 11.788 0.000) 11.853 4.489 ( -0.666 11.241 0.000) 11.260 4.582 ( 0.220 20.478 0.000) 20.479 4.592 ( -0.252 20.286 0.000) 20.288 4.862 ( 4.186 4.696 0.000) 6.291 4.944 ( 0.547 0.803 0.000) 0.972 5.113 ( -0.487 1.490 0.000) 1.567 5.125 ( -0.575 0.400 0.000) 0.701 5.498 ( 2.273 -3.089 0.000) 3.835 5.726 ( -7.978 -1.985 0.000) 8.221 5.797 ( 2.604 -7.482 0.000) 7.922 5.910 ( -3.695 -1.688 0.000) 4.062 6.333 ( 1.296 6.881 0.000) 7.002 6.360 ( 1.688 4.004 0.000) 4.345 6.397 ( 3.330 2.789 0.000) 4.343 6.547 ( -2.373 5.474 0.000) 5.966 6.943 ( 0.758 -5.883 0.000) 5.932 7.024 ( -2.246 -6.927 0.000) 7.282 7.058 ( -1.093 -4.790 0.000) 4.913 7.076 ( -2.967 -3.480 0.000) 4.574 7.215 ( 0.961 3.856 0.000) 3.974 7.307 ( -2.443 5.470 0.000) 5.990 7.312 ( -1.325 -1.892 0.000) 2.310 7.345 ( -1.891 1.744 0.000) 2.572 7.797 ( 3.147 2.457 0.000) 3.993 7.876 ( 0.407 -1.173 0.000) 1.242 8.088 ( 9.299 6.396 0.000) 11.286 8.310 ( 1.906 -6.542 0.000) 6.814 8.387 ( -3.247 2.144 0.000) 3.891 8.406 ( -2.717 -4.422 0.000) 5.190 8.591 ( 4.819 -4.529 0.000) 6.614 8.643 ( 1.681 -8.345 0.000) 8.513 8.827 ( -1.522 3.786 0.000) 4.081 8.902 ( -7.895 -1.781 0.000) 8.093 9.116 ( 4.706 -2.197 0.000) 5.194 9.261 ( -1.877 -3.364 0.000) 3.852 9.565 ( -0.356 2.034 0.000) 2.065 9.588 ( -1.356 3.278 0.000) 3.547 9.735 ( 0.381 -0.494 0.000) 0.624 9.758 ( -1.226 0.493 0.000) 1.322 ======================= Grid point 31 (20/84) ======================= q-point: (-0.50 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( -1.903 3.099 0.000) 3.637 1.051 ( 1.903 3.099 0.000) 3.637 1.120 ( -1.239 2.820 0.000) 3.080 1.120 ( 1.239 2.820 0.000) 3.080 1.316 ( -1.566 3.937 0.000) 4.238 1.316 ( 1.566 3.937 0.000) 4.238 1.393 ( -0.393 4.913 0.000) 4.929 1.393 ( 0.393 4.913 0.000) 4.929 1.775 ( -0.212 3.971 0.000) 3.977 1.775 ( 0.212 3.971 0.000) 3.977 1.958 ( -0.603 9.263 0.000) 9.283 1.958 ( 0.603 9.263 0.000) 9.283 2.347 ( -4.590 0.694 0.000) 4.643 2.347 ( 4.590 0.694 0.000) 4.643 2.502 ( -5.067 -1.522 0.000) 5.290 2.502 ( 5.067 -1.522 0.000) 5.290 2.976 ( -1.569 8.209 0.000) 8.358 2.976 ( 1.569 8.209 0.000) 8.358 3.801 ( -1.433 7.864 0.000) 7.993 3.801 ( 1.433 7.864 0.000) 7.993 4.471 ( -1.231 10.773 0.000) 10.843 4.471 ( 1.231 10.773 0.000) 10.843 4.587 ( -0.281 20.727 0.000) 20.729 4.587 ( 0.281 20.727 0.000) 20.729 4.928 ( -2.445 1.589 0.000) 2.916 4.928 ( 2.445 1.589 0.000) 2.916 5.113 ( -0.482 1.815 0.000) 1.878 5.113 ( 0.482 1.815 0.000) 1.878 5.584 ( -6.627 -2.260 0.000) 7.002 5.584 ( 6.627 -2.260 0.000) 7.002 5.847 ( -3.004 -3.879 0.000) 4.906 5.847 ( 3.004 -3.879 0.000) 4.906 6.359 ( -1.157 5.773 0.000) 5.888 6.359 ( 1.157 5.773 0.000) 5.888 6.480 ( -4.622 3.571 0.000) 5.841 6.480 ( 4.622 3.571 0.000) 5.841 6.973 ( -2.558 -5.800 0.000) 6.339 6.973 ( 2.558 -5.800 0.000) 6.339 7.050 ( -0.209 -4.693 0.000) 4.698 7.050 ( 0.209 -4.693 0.000) 4.698 7.247 ( -2.551 1.837 0.000) 3.143 7.247 ( 2.551 1.837 0.000) 3.143 7.320 ( -0.906 2.513 0.000) 2.672 7.320 ( 0.906 2.513 0.000) 2.672 7.850 ( -2.460 1.124 0.000) 2.704 7.850 ( 2.460 1.124 0.000) 2.704 8.261 ( -8.093 1.342 0.000) 8.204 8.261 ( 8.093 1.342 0.000) 8.204 8.362 ( -1.921 -3.486 0.000) 3.980 8.362 ( 1.921 -3.486 0.000) 3.980 8.664 ( -1.202 -6.756 0.000) 6.862 8.664 ( 1.202 -6.756 0.000) 6.862 8.804 ( -1.372 1.721 0.000) 2.201 8.804 ( 1.372 1.721 0.000) 2.201 9.203 ( -4.224 -2.443 0.000) 4.880 9.203 ( 4.224 -2.443 0.000) 4.880 9.568 ( -0.712 2.672 0.000) 2.765 9.568 ( 0.712 2.672 0.000) 2.765 9.742 ( -0.521 0.267 0.000) 0.585 9.742 ( 0.521 0.267 0.000) 0.585 ======================= Grid point 35 (21/84) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 0.000 4.961 0.000) 4.961 1.154 ( 0.000 2.185 0.000) 2.185 1.168 ( 0.000 3.075 0.000) 3.075 1.220 ( 0.000 0.732 0.000) 0.732 1.383 ( 0.000 4.457 0.000) 4.457 1.394 ( 0.000 2.962 0.000) 2.962 1.445 ( 0.000 4.374 0.000) 4.374 1.490 ( 0.000 3.872 0.000) 3.872 1.890 ( 0.000 -2.954 0.000) 2.954 1.959 ( 0.000 -0.625 0.000) 0.625 1.998 ( 0.000 -0.044 0.000) 0.044 2.015 ( 0.000 5.224 0.000) 5.224 2.183 ( 0.000 1.755 0.000) 1.755 2.240 ( 0.000 0.172 0.000) 0.172 2.397 ( 0.000 -9.929 0.000) 9.929 2.405 ( 0.000 -12.346 0.000) 12.346 3.179 ( 0.000 13.281 0.000) 13.281 3.306 ( 0.000 9.845 0.000) 9.845 3.789 ( 0.000 -7.197 0.000) 7.197 3.853 ( 0.000 -8.920 0.000) 8.920 4.734 ( 0.000 3.420 0.000) 3.420 4.765 ( 0.000 10.787 0.000) 10.787 4.767 ( 0.000 8.477 0.000) 8.477 4.809 ( 0.000 3.171 0.000) 3.171 5.089 ( 0.000 16.440 0.000) 16.440 5.122 ( 0.000 12.528 0.000) 12.528 5.140 ( 0.000 3.267 0.000) 3.267 5.164 ( 0.000 6.876 0.000) 6.876 5.416 ( 0.000 -2.930 0.000) 2.930 5.559 ( 0.000 -3.825 0.000) 3.825 5.904 ( 0.000 0.331 0.000) 0.331 5.956 ( 0.000 -1.618 0.000) 1.618 6.334 ( 0.000 0.289 0.000) 0.289 6.361 ( 0.000 1.725 0.000) 1.725 6.459 ( 0.000 6.904 0.000) 6.904 6.709 ( 0.000 3.591 0.000) 3.591 6.841 ( 0.000 -2.650 0.000) 2.650 6.960 ( 0.000 -3.951 0.000) 3.951 6.994 ( 0.000 -5.986 0.000) 5.986 7.058 ( 0.000 -5.543 0.000) 5.543 7.335 ( 0.000 3.768 0.000) 3.768 7.371 ( 0.000 1.012 0.000) 1.012 7.390 ( 0.000 -0.939 0.000) 0.939 7.415 ( 0.000 -0.882 0.000) 0.882 7.739 ( 0.000 4.604 0.000) 4.604 7.841 ( 0.000 6.619 0.000) 6.619 8.061 ( 0.000 0.531 0.000) 0.531 8.112 ( 0.000 -6.174 0.000) 6.174 8.360 ( 0.000 -0.561 0.000) 0.561 8.399 ( 0.000 -3.607 0.000) 3.607 8.451 ( 0.000 -3.228 0.000) 3.228 8.468 ( 0.000 -6.815 0.000) 6.815 8.894 ( 0.000 5.142 0.000) 5.142 9.013 ( 0.000 -0.320 0.000) 0.320 9.095 ( 0.000 -1.359 0.000) 1.359 9.167 ( 0.000 -3.189 0.000) 3.189 9.625 ( 0.000 1.639 0.000) 1.639 9.683 ( 0.000 -1.377 0.000) 1.377 9.700 ( 0.000 2.933 0.000) 2.933 9.779 ( 0.000 -1.103 0.000) 1.103 ======================= Grid point 36 (22/84) ======================= q-point: ( 0.17 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( -0.047 4.662 0.000) 4.662 1.147 ( -0.730 2.213 0.000) 2.330 1.167 ( -0.139 2.728 0.000) 2.731 1.210 ( -1.054 0.899 0.000) 1.385 1.385 ( 0.321 5.029 0.000) 5.039 1.409 ( 1.529 3.107 0.000) 3.463 1.443 ( -0.233 4.479 0.000) 4.485 1.487 ( -0.226 3.525 0.000) 3.533 1.855 ( -2.871 -3.006 0.000) 4.157 1.917 ( -3.437 0.171 0.000) 3.441 2.035 ( 3.087 0.640 0.000) 3.153 2.052 ( 2.674 4.632 0.000) 5.348 2.187 ( 0.750 -0.133 0.000) 0.762 2.254 ( 1.359 -1.630 0.000) 2.122 2.390 ( -0.557 -8.948 0.000) 8.966 2.416 ( 0.984 -11.282 0.000) 11.325 3.170 ( -0.832 12.982 0.000) 13.009 3.281 ( -2.487 10.033 0.000) 10.336 3.792 ( 0.222 -6.522 0.000) 6.525 3.843 ( -1.019 -8.252 0.000) 8.315 4.704 ( -1.564 6.609 0.000) 6.792 4.745 ( -1.495 8.071 0.000) 8.208 4.803 ( 2.431 7.011 0.000) 7.421 4.833 ( 1.655 3.634 0.000) 3.993 5.046 ( -4.144 6.949 0.000) 8.091 5.070 ( -1.250 14.394 0.000) 14.448 5.191 ( 1.971 8.495 0.000) 8.721 5.192 ( 2.040 7.097 0.000) 7.384 5.439 ( 2.584 0.243 0.000) 2.596 5.590 ( 3.004 -4.399 0.000) 5.327 5.846 ( -5.825 0.220 0.000) 5.829 5.934 ( -2.523 -1.767 0.000) 3.080 6.364 ( 3.012 0.580 0.000) 3.068 6.377 ( 1.753 1.488 0.000) 2.300 6.461 ( 0.254 6.824 0.000) 6.828 6.689 ( -2.105 3.232 0.000) 3.857 6.840 ( -0.044 -2.902 0.000) 2.902 6.941 ( -1.761 -4.049 0.000) 4.416 6.979 ( -1.425 -5.547 0.000) 5.727 7.036 ( -2.308 -5.232 0.000) 5.718 7.302 ( -2.556 2.926 0.000) 3.886 7.334 ( -2.978 -0.093 0.000) 2.979 7.386 ( -0.697 -0.035 0.000) 0.698 7.418 ( -0.190 1.025 0.000) 1.043 7.786 ( 4.180 2.709 0.000) 4.981 7.853 ( 0.974 6.159 0.000) 6.236 8.090 ( 3.031 0.663 0.000) 3.102 8.139 ( 2.614 -5.759 0.000) 6.324 8.382 ( -1.624 -2.667 0.000) 3.123 8.396 ( 3.052 -0.648 0.000) 3.120 8.449 ( 0.295 -3.015 0.000) 3.029 8.469 ( 0.552 -6.321 0.000) 6.345 8.909 ( 0.644 3.985 0.000) 4.037 9.023 ( 1.470 -0.550 0.000) 1.570 9.028 ( -5.674 0.241 0.000) 5.679 9.181 ( 0.457 -4.159 0.000) 4.184 9.622 ( -0.188 2.036 0.000) 2.044 9.688 ( -1.226 2.986 0.000) 3.228 9.697 ( 1.187 -1.473 0.000) 1.892 9.774 ( -0.527 -0.887 0.000) 1.032 ======================= Grid point 37 (23/84) ======================= q-point: ( 0.33 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 0.301 3.966 0.000) 3.978 1.131 ( -0.905 2.449 0.000) 2.611 1.164 ( -0.159 2.126 0.000) 2.132 1.185 ( -1.366 1.318 0.000) 1.898 1.396 ( 0.900 5.800 0.000) 5.870 1.435 ( -0.672 4.844 0.000) 4.891 1.444 ( 1.974 3.229 0.000) 3.785 1.483 ( -0.282 3.080 0.000) 3.093 1.806 ( -1.944 -2.712 0.000) 3.337 1.847 ( -3.715 -0.367 0.000) 3.733 2.088 ( 2.156 3.012 0.000) 3.704 2.093 ( 1.562 5.497 0.000) 5.715 2.218 ( 2.450 -4.541 0.000) 5.160 2.277 ( 0.530 -7.365 0.000) 7.384 2.389 ( 0.748 -5.513 0.000) 5.564 2.430 ( 0.123 -8.915 0.000) 8.916 3.157 ( -0.254 12.067 0.000) 12.069 3.223 ( -3.393 10.395 0.000) 10.935 3.796 ( 0.213 -5.331 0.000) 5.335 3.821 ( -1.221 -6.616 0.000) 6.728 4.689 ( -0.067 7.243 0.000) 7.243 4.721 ( -1.196 8.031 0.000) 8.119 4.839 ( 1.266 5.622 0.000) 5.763 4.852 ( 0.294 4.399 0.000) 4.409 5.002 ( -0.193 6.034 0.000) 6.037 5.053 ( -0.889 12.066 0.000) 12.099 5.211 ( 0.233 6.662 0.000) 6.666 5.214 ( 0.296 8.554 0.000) 8.559 5.506 ( 4.290 3.787 0.000) 5.722 5.663 ( 4.790 -4.723 0.000) 6.727 5.714 ( -7.458 1.049 0.000) 7.531 5.864 ( -4.852 -2.650 0.000) 5.528 6.420 ( 2.614 1.793 0.000) 3.170 6.438 ( 4.720 1.046 0.000) 4.835 6.467 ( 0.176 5.883 0.000) 5.886 6.629 ( -4.374 2.167 0.000) 4.881 6.846 ( 0.837 -3.165 0.000) 3.274 6.906 ( -1.888 -4.029 0.000) 4.449 6.953 ( -1.026 -4.883 0.000) 4.990 6.984 ( -2.776 -4.628 0.000) 5.397 7.262 ( -1.530 2.179 0.000) 2.663 7.280 ( -2.479 -0.173 0.000) 2.485 7.376 ( -0.061 0.425 0.000) 0.429 7.405 ( -1.009 1.701 0.000) 1.978 7.852 ( 2.265 1.395 0.000) 2.660 7.867 ( 0.505 4.750 0.000) 4.776 8.163 ( 4.275 -0.935 0.000) 4.376 8.190 ( 2.381 -5.293 0.000) 5.803 8.357 ( -0.541 -0.037 0.000) 0.543 8.409 ( -1.352 0.516 0.000) 1.447 8.495 ( 2.141 -5.848 0.000) 6.227 8.501 ( 3.891 -3.804 0.000) 5.441 8.894 ( -1.960 3.239 0.000) 3.786 8.918 ( -5.361 2.568 0.000) 5.945 9.073 ( 3.497 -1.987 0.000) 4.023 9.173 ( -1.314 -4.758 0.000) 4.936 9.623 ( 0.354 2.724 0.000) 2.747 9.661 ( -1.539 3.129 0.000) 3.487 9.719 ( 1.156 -1.214 0.000) 1.676 9.760 ( -0.978 -0.573 0.000) 1.134 ======================= Grid point 38 (24/84) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( -0.730 3.123 0.000) 3.207 1.115 ( 0.730 3.123 0.000) 3.207 1.166 ( -0.557 1.691 0.000) 1.780 1.166 ( 0.557 1.691 0.000) 1.780 1.417 ( -1.169 5.621 0.000) 5.741 1.417 ( 1.169 5.621 0.000) 5.741 1.472 ( -1.007 3.041 0.000) 3.203 1.472 ( 1.007 3.041 0.000) 3.203 1.797 ( -1.205 -1.539 0.000) 1.955 1.797 ( 1.205 -1.539 0.000) 1.955 2.108 ( -0.036 5.103 0.000) 5.103 2.108 ( 0.036 5.103 0.000) 5.103 2.263 ( -1.911 -8.456 0.000) 8.669 2.263 ( 1.911 -8.456 0.000) 8.669 2.415 ( -1.550 -5.808 0.000) 6.011 2.415 ( 1.550 -5.808 0.000) 6.011 3.171 ( -1.906 10.992 0.000) 11.156 3.171 ( 1.906 10.992 0.000) 11.156 3.803 ( -0.648 -5.233 0.000) 5.273 3.803 ( 0.648 -5.233 0.000) 5.273 4.699 ( -1.024 7.534 0.000) 7.603 4.699 ( 1.024 7.534 0.000) 7.603 4.851 ( -0.253 5.352 0.000) 5.358 4.851 ( 0.253 5.352 0.000) 5.358 5.026 ( -1.955 8.384 0.000) 8.609 5.026 ( 1.955 8.384 0.000) 8.609 5.212 ( -0.124 7.435 0.000) 7.436 5.212 ( 0.124 7.435 0.000) 7.436 5.594 ( -5.395 3.103 0.000) 6.223 5.594 ( 5.395 3.103 0.000) 6.223 5.763 ( -5.705 -3.844 0.000) 6.880 5.763 ( 5.705 -3.844 0.000) 6.880 6.459 ( -1.265 3.679 0.000) 3.890 6.459 ( 1.265 3.679 0.000) 3.890 6.534 ( -5.482 1.412 0.000) 5.661 6.534 ( 5.482 1.412 0.000) 5.661 6.872 ( -1.773 -3.591 0.000) 4.005 6.872 ( 1.773 -3.591 0.000) 4.005 6.949 ( -0.752 -4.539 0.000) 4.601 6.949 ( 0.752 -4.539 0.000) 4.601 7.251 ( -0.498 0.904 0.000) 1.032 7.251 ( 0.498 0.904 0.000) 1.032 7.385 ( -0.964 1.119 0.000) 1.477 7.385 ( 0.964 1.119 0.000) 1.477 7.871 ( -0.137 2.759 0.000) 2.762 7.871 ( 0.137 2.759 0.000) 2.762 8.212 ( -0.449 -4.607 0.000) 4.629 8.212 ( 0.449 -4.607 0.000) 4.629 8.373 ( -2.039 2.140 0.000) 2.956 8.373 ( 2.039 2.140 0.000) 2.956 8.532 ( -0.914 -5.333 0.000) 5.411 8.532 ( 0.914 -5.333 0.000) 5.411 8.865 ( -0.080 3.798 0.000) 3.799 8.865 ( 0.080 3.798 0.000) 3.799 9.134 ( -2.794 -3.959 0.000) 4.845 9.134 ( 2.794 -3.959 0.000) 4.845 9.636 ( -1.047 3.125 0.000) 3.296 9.636 ( 1.047 3.125 0.000) 3.296 9.740 ( -1.102 -0.681 0.000) 1.295 9.740 ( 1.102 -0.681 0.000) 1.295 ======================= Grid point 42 (25/84) ======================= q-point: ( 0.00 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( 0.000 2.513 0.000) 2.513 1.199 ( 0.000 1.946 0.000) 1.946 1.206 ( 0.000 0.299 0.000) 0.299 1.225 ( 0.000 -0.439 0.000) 0.439 1.479 ( 0.000 4.330 0.000) 4.330 1.486 ( 0.000 4.483 0.000) 4.483 1.532 ( 0.000 3.262 0.000) 3.262 1.546 ( 0.000 1.577 0.000) 1.577 1.799 ( 0.000 -3.066 0.000) 3.066 1.880 ( 0.000 -9.146 0.000) 9.146 1.927 ( 0.000 -0.131 0.000) 0.131 2.007 ( 0.000 -6.019 0.000) 6.019 2.215 ( 0.000 1.075 0.000) 1.075 2.236 ( 0.000 -2.425 0.000) 2.425 2.242 ( 0.000 0.273 0.000) 0.273 2.264 ( 0.000 -2.625 0.000) 2.625 3.432 ( 0.000 11.003 0.000) 11.003 3.492 ( 0.000 8.519 0.000) 8.519 3.629 ( 0.000 -8.439 0.000) 8.439 3.666 ( 0.000 -8.770 0.000) 8.770 4.794 ( 0.000 2.551 0.000) 2.551 4.833 ( 0.000 -0.851 0.000) 0.851 4.838 ( 0.000 0.645 0.000) 0.645 4.838 ( 0.000 0.460 0.000) 0.460 5.207 ( 0.000 2.156 0.000) 2.156 5.234 ( 0.000 -0.263 0.000) 0.263 5.327 ( 0.000 6.148 0.000) 6.148 5.331 ( 0.000 5.554 0.000) 5.554 5.466 ( 0.000 5.361 0.000) 5.361 5.528 ( 0.000 -0.828 0.000) 0.828 5.915 ( 0.000 0.757 0.000) 0.757 5.932 ( 0.000 -0.898 0.000) 0.898 6.351 ( 0.000 1.266 0.000) 1.266 6.373 ( 0.000 -0.454 0.000) 0.454 6.600 ( 0.000 6.566 0.000) 6.566 6.710 ( 0.000 -3.359 0.000) 3.359 6.831 ( 0.000 1.390 0.000) 1.390 6.887 ( 0.000 -4.020 0.000) 4.020 6.922 ( 0.000 0.220 0.000) 0.220 6.962 ( 0.000 -3.512 0.000) 3.512 7.380 ( 0.000 0.112 0.000) 0.112 7.381 ( 0.000 -0.132 0.000) 0.132 7.382 ( 0.000 1.312 0.000) 1.312 7.401 ( 0.000 -0.680 0.000) 0.680 7.864 ( 0.000 6.916 0.000) 6.916 7.946 ( 0.000 3.657 0.000) 3.657 7.999 ( 0.000 -5.617 0.000) 5.617 8.013 ( 0.000 -3.585 0.000) 3.585 8.354 ( 0.000 -0.611 0.000) 0.611 8.364 ( 0.000 1.094 0.000) 1.094 8.374 ( 0.000 -2.551 0.000) 2.551 8.398 ( 0.000 -2.093 0.000) 2.093 8.978 ( 0.000 2.862 0.000) 2.862 9.010 ( 0.000 -0.438 0.000) 0.438 9.091 ( 0.000 0.718 0.000) 0.718 9.116 ( 0.000 -1.740 0.000) 1.740 9.645 ( 0.000 0.440 0.000) 0.440 9.657 ( 0.000 -0.975 0.000) 0.975 9.737 ( 0.000 0.940 0.000) 0.940 9.755 ( 0.000 -1.029 0.000) 1.029 ======================= Grid point 43 (26/84) ======================= q-point: ( 0.17 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( -0.414 2.420 0.000) 2.455 1.192 ( -0.707 1.922 0.000) 2.048 1.200 ( -0.583 0.304 0.000) 0.658 1.216 ( -0.808 -0.379 0.000) 0.892 1.475 ( 0.210 3.864 0.000) 3.870 1.502 ( 1.075 3.426 0.000) 3.590 1.529 ( -0.345 3.050 0.000) 3.070 1.541 ( -0.399 1.675 0.000) 1.722 1.780 ( -1.303 -0.683 0.000) 1.471 1.902 ( -2.507 0.878 0.000) 2.656 1.912 ( 2.660 -10.419 0.000) 10.753 2.010 ( 0.151 -7.885 0.000) 7.886 2.210 ( 0.011 2.403 0.000) 2.403 2.238 ( -0.383 0.755 0.000) 0.847 2.261 ( 1.942 -3.317 0.000) 3.844 2.274 ( 0.971 -2.818 0.000) 2.981 3.425 ( -0.669 11.455 0.000) 11.474 3.477 ( -1.563 9.138 0.000) 9.271 3.633 ( 0.358 -8.847 0.000) 8.854 3.661 ( -0.504 -8.974 0.000) 8.988 4.788 ( -0.448 3.103 0.000) 3.136 4.825 ( -0.764 1.628 0.000) 1.798 4.840 ( 0.548 -1.586 0.000) 1.678 4.849 ( 0.526 -0.752 0.000) 0.918 5.171 ( -2.173 4.883 0.000) 5.344 5.244 ( 0.762 -1.958 0.000) 2.101 5.311 ( -0.802 7.706 0.000) 7.748 5.351 ( 0.914 3.883 0.000) 3.989 5.514 ( 4.353 4.636 0.000) 6.359 5.560 ( 2.928 -0.221 0.000) 2.936 5.865 ( -4.916 1.515 0.000) 5.144 5.899 ( -3.583 -1.667 0.000) 3.952 6.376 ( 2.592 0.822 0.000) 2.719 6.390 ( 1.888 -0.245 0.000) 1.903 6.594 ( -0.754 5.899 0.000) 5.947 6.691 ( -2.135 -2.964 0.000) 3.653 6.825 ( -0.383 1.357 0.000) 1.410 6.880 ( -0.626 -3.807 0.000) 3.859 6.902 ( -1.857 0.205 0.000) 1.868 6.943 ( -1.933 -3.513 0.000) 4.010 7.343 ( -2.728 0.990 0.000) 2.902 7.358 ( -1.804 2.680 0.000) 3.231 7.369 ( -1.414 -1.290 0.000) 1.914 7.407 ( -0.159 -1.814 0.000) 1.821 7.892 ( 2.605 6.644 0.000) 7.137 7.962 ( 1.296 4.331 0.000) 4.521 8.026 ( 2.650 -5.756 0.000) 6.337 8.041 ( 2.576 -3.915 0.000) 4.686 8.356 ( 0.325 -0.023 0.000) 0.326 8.380 ( 0.819 -2.528 0.000) 2.657 8.389 ( 2.508 0.330 0.000) 2.529 8.408 ( 1.000 -1.358 0.000) 1.687 8.979 ( -0.224 2.697 0.000) 2.706 9.014 ( 0.525 -0.769 0.000) 0.931 9.055 ( -3.311 2.092 0.000) 3.916 9.108 ( -1.182 -3.013 0.000) 3.237 9.649 ( 0.483 0.774 0.000) 0.913 9.667 ( 0.988 -1.214 0.000) 1.565 9.728 ( -0.892 1.201 0.000) 1.496 9.751 ( -0.456 -1.174 0.000) 1.259 ======================= Grid point 44 (27/84) ======================= q-point: ( 0.33 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( -0.257 2.153 0.000) 2.168 1.178 ( -0.666 1.874 0.000) 1.988 1.189 ( -0.472 0.314 0.000) 0.567 1.199 ( -0.929 -0.123 0.000) 0.937 1.487 ( 0.832 2.953 0.000) 3.068 1.517 ( -0.811 2.691 0.000) 2.811 1.520 ( 0.854 1.707 0.000) 1.909 1.537 ( -0.081 1.604 0.000) 1.606 1.768 ( 0.187 3.105 0.000) 3.111 1.844 ( -3.367 2.864 0.000) 4.420 1.961 ( 2.350 -12.443 0.000) 12.663 2.008 ( -0.396 -11.073 0.000) 11.080 2.217 ( 0.584 3.747 0.000) 3.792 2.230 ( -0.342 2.429 0.000) 2.452 2.294 ( 1.399 -4.295 0.000) 4.518 2.295 ( 1.103 -3.751 0.000) 3.910 3.412 ( -0.507 12.228 0.000) 12.238 3.441 ( -1.975 10.697 0.000) 10.877 3.639 ( 0.269 -9.573 0.000) 9.577 3.651 ( -0.529 -9.485 0.000) 9.500 4.784 ( 0.107 3.591 0.000) 3.593 4.809 ( -0.973 2.485 0.000) 2.669 4.850 ( 0.494 -2.476 0.000) 2.524 4.856 ( 0.228 -2.000 0.000) 2.013 5.164 ( 1.847 7.688 0.000) 7.907 5.270 ( 2.095 -1.812 0.000) 2.770 5.290 ( -1.914 8.523 0.000) 8.735 5.351 ( -1.140 2.622 0.000) 2.859 5.598 ( 4.129 3.353 0.000) 5.319 5.622 ( 3.782 -0.006 0.000) 3.782 5.757 ( -5.928 2.546 0.000) 6.452 5.809 ( -5.700 -2.595 0.000) 6.263 6.439 ( 3.723 0.425 0.000) 3.747 6.446 ( 4.297 -0.110 0.000) 4.299 6.568 ( -2.214 3.927 0.000) 4.508 6.629 ( -4.396 -1.909 0.000) 4.793 6.824 ( 0.336 0.929 0.000) 0.988 6.866 ( -1.800 0.107 0.000) 1.803 6.869 ( -0.361 -3.231 0.000) 3.252 6.902 ( -2.144 -3.127 0.000) 3.791 7.301 ( -1.433 2.013 0.000) 2.471 7.323 ( -1.873 3.509 0.000) 3.977 7.350 ( -0.268 -2.337 0.000) 2.353 7.390 ( -1.473 -2.610 0.000) 2.997 7.941 ( 2.300 6.394 0.000) 6.795 7.978 ( 0.225 5.557 0.000) 5.562 8.078 ( 2.360 -6.204 0.000) 6.638 8.086 ( 1.798 -5.022 0.000) 5.335 8.375 ( 1.800 1.183 0.000) 2.153 8.409 ( 2.307 -2.596 0.000) 3.473 8.421 ( 0.494 0.746 0.000) 0.895 8.444 ( 2.168 -1.752 0.000) 2.788 8.966 ( -1.036 3.538 0.000) 3.686 8.989 ( -3.252 4.058 0.000) 5.200 9.029 ( 0.967 -2.538 0.000) 2.716 9.077 ( -1.808 -4.509 0.000) 4.858 9.663 ( 0.982 1.337 0.000) 1.659 9.690 ( 1.370 -1.458 0.000) 2.001 9.708 ( -1.271 1.619 0.000) 2.058 9.737 ( -0.984 -1.394 0.000) 1.706 ======================= Grid point 45 (28/84) ======================= q-point: (-0.50 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( -0.153 1.899 0.000) 1.905 1.170 ( 0.153 1.899 0.000) 1.905 1.187 ( -0.309 0.220 0.000) 0.379 1.187 ( 0.309 0.220 0.000) 0.379 1.502 ( -0.822 2.624 0.000) 2.750 1.502 ( 0.822 2.624 0.000) 2.750 1.533 ( -0.455 1.155 0.000) 1.241 1.533 ( 0.455 1.155 0.000) 1.241 1.790 ( -2.209 4.317 0.000) 4.850 1.790 ( 2.209 4.317 0.000) 4.850 1.994 ( -1.207 -12.987 0.000) 13.043 1.994 ( 1.207 -12.987 0.000) 13.043 2.225 ( -0.285 3.734 0.000) 3.745 2.225 ( 0.285 3.734 0.000) 3.745 2.307 ( -0.063 -4.454 0.000) 4.455 2.307 ( 0.063 -4.454 0.000) 4.455 3.414 ( -0.804 12.099 0.000) 12.125 3.414 ( 0.804 12.099 0.000) 12.125 3.643 ( -0.265 -9.843 0.000) 9.847 3.643 ( 0.265 -9.843 0.000) 9.847 4.792 ( -0.735 3.316 0.000) 3.396 4.792 ( 0.735 3.316 0.000) 3.396 4.857 ( -0.202 -2.647 0.000) 2.654 4.857 ( 0.202 -2.647 0.000) 2.654 5.229 ( -4.314 8.570 0.000) 9.595 5.229 ( 4.314 8.570 0.000) 9.595 5.315 ( -2.441 0.809 0.000) 2.572 5.315 ( 2.441 0.809 0.000) 2.572 5.666 ( -3.821 2.820 0.000) 4.749 5.666 ( 3.821 2.820 0.000) 4.749 5.705 ( -5.147 -1.738 0.000) 5.433 5.705 ( 5.147 -1.738 0.000) 5.433 6.511 ( -3.742 1.667 0.000) 4.097 6.511 ( 3.742 1.667 0.000) 4.097 6.537 ( -5.236 -0.847 0.000) 5.304 6.537 ( 5.236 -0.847 0.000) 5.304 6.838 ( -1.182 0.287 0.000) 1.217 6.838 ( 1.182 0.287 0.000) 1.217 6.873 ( -0.849 -2.822 0.000) 2.946 6.873 ( 0.849 -2.822 0.000) 2.946 7.296 ( -0.791 3.121 0.000) 3.219 7.296 ( 0.791 3.121 0.000) 3.219 7.362 ( -1.343 -2.785 0.000) 3.092 7.362 ( 1.343 -2.785 0.000) 3.092 7.971 ( -0.933 6.259 0.000) 6.328 7.971 ( 0.933 6.259 0.000) 6.328 8.102 ( -0.161 -6.078 0.000) 6.080 8.102 ( 0.161 -6.078 0.000) 6.080 8.411 ( -1.558 1.642 0.000) 2.264 8.411 ( 1.558 1.642 0.000) 2.264 8.451 ( -1.498 -2.674 0.000) 3.065 8.451 ( 1.498 -2.674 0.000) 3.065 8.954 ( -0.312 4.696 0.000) 4.706 8.954 ( 0.312 4.696 0.000) 4.706 9.049 ( -1.221 -4.400 0.000) 4.567 9.049 ( 1.221 -4.400 0.000) 4.567 9.684 ( -1.245 1.696 0.000) 2.103 9.684 ( 1.245 1.696 0.000) 2.103 9.715 ( -1.336 -1.495 0.000) 2.005 9.715 ( 1.336 -1.495 0.000) 2.005 ======================= Grid point 91 (29/84) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.292 ( 0.000 0.000 15.163) 15.163 0.304 ( 0.000 0.000 15.742) 15.742 0.588 ( 0.000 0.000 30.200) 30.200 0.717 ( 0.000 0.000 -6.823) 6.823 0.755 ( 0.000 0.000 -7.703) 7.703 1.138 ( 0.000 0.000 0.955) 0.955 1.144 ( 0.000 0.000 -1.567) 1.567 1.167 ( 0.000 0.000 -0.407) 0.407 1.237 ( 0.000 0.000 1.008) 1.008 1.257 ( 0.000 0.000 0.012) 0.012 1.398 ( 0.000 0.000 0.759) 0.759 1.662 ( 0.000 0.000 0.153) 0.153 1.672 ( 0.000 0.000 -0.271) 0.271 1.798 ( 0.000 0.000 -17.785) 17.785 2.209 ( 0.000 0.000 -4.587) 4.587 2.212 ( 0.000 0.000 -3.530) 3.530 2.270 ( 0.000 0.000 0.748) 0.748 2.303 ( 0.000 0.000 -0.682) 0.682 2.435 ( 0.000 0.000 3.794) 3.794 2.449 ( 0.000 0.000 3.703) 3.703 2.910 ( 0.000 0.000 5.578) 5.578 3.074 ( 0.000 0.000 -2.577) 2.577 4.468 ( 0.000 0.000 1.442) 1.442 4.532 ( 0.000 0.000 -1.453) 1.453 4.776 ( 0.000 0.000 3.366) 3.366 4.925 ( 0.000 0.000 6.217) 6.217 4.957 ( 0.000 0.000 -4.626) 4.626 5.179 ( 0.000 0.000 -4.872) 4.872 5.373 ( 0.000 0.000 1.165) 1.165 5.423 ( 0.000 0.000 -1.054) 1.054 5.579 ( 0.000 0.000 3.016) 3.016 5.692 ( 0.000 0.000 -2.133) 2.133 5.891 ( 0.000 0.000 1.434) 1.434 5.900 ( 0.000 0.000 1.586) 1.586 5.941 ( 0.000 0.000 -0.940) 0.940 5.970 ( 0.000 0.000 3.752) 3.752 5.980 ( 0.000 0.000 -1.693) 1.693 6.181 ( 0.000 0.000 -6.196) 6.196 6.526 ( 0.000 0.000 5.413) 5.413 6.704 ( 0.000 0.000 -3.120) 3.120 7.069 ( 0.000 0.000 0.604) 0.604 7.100 ( 0.000 0.000 -0.699) 0.699 7.395 ( 0.000 0.000 0.810) 0.810 7.431 ( 0.000 0.000 -0.713) 0.713 7.768 ( 0.000 0.000 -1.007) 1.007 7.802 ( 0.000 0.000 -1.591) 1.591 7.897 ( 0.000 0.000 5.286) 5.286 8.057 ( 0.000 0.000 5.909) 5.909 8.111 ( 0.000 0.000 -4.799) 4.799 8.387 ( 0.000 0.000 -10.019) 10.019 8.826 ( 0.000 0.000 3.795) 3.795 8.966 ( 0.000 0.000 -2.450) 2.450 9.095 ( 0.000 0.000 8.966) 8.966 9.322 ( 0.000 0.000 -3.080) 3.080 9.591 ( 0.000 0.000 2.325) 2.325 9.594 ( 0.000 0.000 1.145) 1.145 9.765 ( 0.000 0.000 0.870) 0.870 9.870 ( 0.000 0.000 -3.975) 3.975 10.161 ( 0.000 0.000 0.147) 0.147 10.194 ( 0.000 0.000 -1.303) 1.303 ======================= Grid point 92 (30/84) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( 6.572 0.000 8.759) 10.950 0.518 ( 17.600 0.000 7.263) 19.040 0.698 ( 3.882 0.000 0.987) 4.005 0.759 ( 8.492 0.000 11.795) 14.534 0.797 ( 7.524 0.000 -5.293) 9.199 1.116 ( -2.043 0.000 -1.657) 2.630 1.132 ( -0.723 0.000 0.803) 1.081 1.155 ( -1.334 0.000 -0.314) 1.371 1.267 ( 1.966 0.000 -0.289) 1.987 1.290 ( 3.277 0.000 -2.025) 3.852 1.407 ( 2.345 0.000 3.284) 4.035 1.687 ( 2.665 0.000 0.106) 2.667 1.694 ( 2.387 0.000 -0.192) 2.394 1.820 ( -0.480 0.000 -14.484) 14.492 2.031 ( -5.544 0.000 4.940) 7.425 2.166 ( -3.962 0.000 -3.830) 5.510 2.243 ( -2.732 0.000 0.664) 2.811 2.273 ( -3.095 0.000 -0.619) 3.156 2.364 ( 0.677 0.000 8.691) 8.718 2.598 ( 0.567 0.000 -1.270) 1.390 2.934 ( 2.430 0.000 1.401) 2.805 3.034 ( -1.290 0.000 -0.342) 1.334 4.415 ( -5.081 0.000 1.144) 5.208 4.469 ( -6.471 0.000 -1.128) 6.569 4.829 ( 5.547 0.000 3.050) 6.330 4.953 ( 2.286 0.000 3.679) 4.331 4.991 ( 3.579 0.000 -4.102) 5.444 5.060 ( -1.741 0.000 0.263) 1.761 5.353 ( -1.996 0.000 0.851) 2.170 5.384 ( -3.595 0.000 -0.528) 3.634 5.555 ( -2.776 0.000 2.352) 3.639 5.634 ( -5.890 0.000 -1.198) 6.011 5.856 ( -2.256 0.000 0.492) 2.309 5.870 ( -2.179 0.000 0.140) 2.183 5.983 ( 2.749 0.000 -0.037) 2.749 6.000 ( 1.498 0.000 -0.670) 1.641 6.247 ( 7.290 0.000 -1.859) 7.524 6.352 ( 7.854 0.000 -3.901) 8.769 6.722 ( 9.883 0.000 -6.910) 12.058 6.741 ( 6.808 0.000 -4.882) 8.377 7.101 ( 3.218 0.000 0.426) 3.246 7.123 ( 2.408 0.000 -0.519) 2.463 7.383 ( -1.295 0.000 0.751) 1.497 7.416 ( -1.561 0.000 -0.666) 1.697 7.764 ( -0.883 0.000 -0.699) 1.126 7.800 ( -0.534 0.000 -0.581) 0.789 8.010 ( 1.240 0.000 1.049) 1.624 8.185 ( 5.950 0.000 -4.400) 7.400 8.201 ( 11.264 0.000 -10.971) 15.724 8.458 ( 10.624 0.000 -13.153) 16.908 8.846 ( 1.579 0.000 2.809) 3.222 8.954 ( -2.215 0.000 -1.137) 2.490 9.120 ( 3.491 0.000 6.947) 7.774 9.331 ( 0.966 0.000 -3.282) 3.421 9.574 ( -1.519 0.000 2.642) 3.047 9.598 ( 0.076 0.000 1.139) 1.141 9.752 ( -1.359 0.000 0.866) 1.612 9.850 ( -2.863 0.000 -2.473) 3.783 9.962 ( -12.737 0.000 11.482) 17.148 10.112 ( -6.419 0.000 -1.026) 6.501 ======================= Grid point 93 (31/84) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 11.939 0.000 0.598) 11.954 0.784 ( 6.142 0.000 -7.422) 9.633 0.819 ( 13.608 0.000 2.751) 13.883 0.894 ( 1.590 0.000 4.889) 5.141 0.945 ( 7.287 0.000 -2.740) 7.785 1.097 ( -0.911 0.000 -4.248) 4.344 1.109 ( -1.860 0.000 0.279) 1.881 1.113 ( -3.360 0.000 0.016) 3.360 1.302 ( 3.213 0.000 -0.965) 3.355 1.363 ( 4.141 0.000 0.027) 4.141 1.471 ( 3.182 0.000 5.295) 6.177 1.702 ( -9.609 0.000 -4.473) 10.599 1.755 ( 4.199 0.000 0.023) 4.199 1.757 ( 3.953 0.000 -0.031) 3.953 2.047 ( 3.091 0.000 0.078) 3.092 2.143 ( 2.569 0.000 -1.800) 3.137 2.178 ( -3.836 0.000 0.413) 3.859 2.197 ( -4.605 0.000 -0.425) 4.625 2.377 ( 0.438 0.000 6.483) 6.498 2.544 ( -5.054 0.000 0.940) 5.141 2.984 ( 2.726 0.000 0.125) 2.729 3.037 ( 0.766 0.000 -1.328) 1.533 4.311 ( -5.169 0.000 0.199) 5.173 4.334 ( -6.761 0.000 -0.828) 6.812 4.967 ( 8.651 0.000 2.137) 8.911 5.002 ( 2.903 0.000 1.943) 3.493 5.065 ( 0.527 0.000 -0.800) 0.958 5.075 ( 4.679 0.000 -2.566) 5.336 5.306 ( -2.675 0.000 0.165) 2.680 5.316 ( -3.055 0.000 0.112) 3.057 5.477 ( -5.266 0.000 0.684) 5.310 5.498 ( -7.741 0.000 -0.194) 7.744 5.823 ( -1.038 0.000 0.358) 1.098 5.837 ( -1.376 0.000 -0.203) 1.390 6.023 ( 1.412 0.000 -0.061) 1.413 6.024 ( 1.047 0.000 -0.113) 1.053 6.362 ( 4.796 0.000 1.570) 5.046 6.425 ( 1.629 0.000 -0.029) 1.629 6.809 ( 4.161 0.000 -0.870) 4.251 6.860 ( 2.549 0.000 -3.662) 4.462 7.176 ( 4.326 0.000 0.079) 4.327 7.181 ( 3.474 0.000 -0.133) 3.477 7.349 ( -2.215 0.000 0.553) 2.284 7.374 ( -2.894 0.000 -0.508) 2.938 7.745 ( -0.838 0.000 0.858) 1.199 7.774 ( -2.018 0.000 1.239) 2.368 8.052 ( 3.605 0.000 -2.353) 4.305 8.205 ( -2.862 0.000 -9.153) 9.590 8.388 ( 11.934 0.000 2.424) 12.178 8.657 ( 7.388 0.000 -10.637) 12.951 8.836 ( -4.522 0.000 1.612) 4.801 8.881 ( -3.859 0.000 1.187) 4.037 9.219 ( 6.014 0.000 0.317) 6.023 9.347 ( 0.051 0.000 -4.189) 4.189 9.544 ( -0.940 0.000 4.352) 4.453 9.592 ( -0.991 0.000 1.615) 1.895 9.715 ( -2.005 0.000 3.527) 4.057 9.761 ( -3.420 0.000 5.198) 6.222 9.867 ( -1.029 0.000 -1.631) 1.929 9.975 ( -7.189 0.000 -1.965) 7.453 ======================= Grid point 94 (32/84) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( -9.628 0.000 -1.328) 9.719 0.744 ( 9.628 0.000 -1.328) 9.719 0.995 ( -8.920 0.000 -7.405) 11.593 0.995 ( 8.920 0.000 -7.405) 11.593 1.008 ( -6.171 0.000 0.598) 6.200 1.008 ( 6.171 0.000 0.598) 6.200 1.059 ( -2.875 0.000 -0.594) 2.936 1.059 ( 2.875 0.000 -0.594) 2.936 1.390 ( -3.080 0.000 2.393) 3.901 1.390 ( 3.080 0.000 2.393) 3.901 1.539 ( -6.448 0.000 -0.654) 6.481 1.539 ( 6.448 0.000 -0.654) 6.481 1.806 ( -0.050 0.000 0.028) 0.057 1.806 ( 0.050 0.000 0.028) 0.057 2.132 ( -4.908 0.000 4.691) 6.789 2.132 ( 4.908 0.000 4.691) 6.789 2.137 ( -0.634 0.000 -0.033) 0.635 2.137 ( 0.634 0.000 -0.033) 0.635 2.434 ( -5.976 0.000 -0.531) 5.999 2.434 ( 5.976 0.000 -0.531) 5.999 3.030 ( -1.780 0.000 -0.417) 1.828 3.030 ( 1.780 0.000 -0.417) 1.828 4.260 ( -0.512 0.000 -0.531) 0.737 4.260 ( 0.512 0.000 -0.531) 0.737 5.052 ( -2.033 0.000 0.641) 2.131 5.052 ( 2.033 0.000 0.641) 2.131 5.103 ( -3.774 0.000 0.235) 3.782 5.103 ( 3.774 0.000 0.235) 3.782 5.281 ( -0.435 0.000 -0.137) 0.456 5.281 ( 0.435 0.000 -0.137) 0.456 5.407 ( -0.547 0.000 -0.301) 0.624 5.407 ( 0.547 0.000 -0.301) 0.624 5.819 ( -0.468 0.000 0.158) 0.494 5.819 ( 0.468 0.000 0.158) 0.494 6.035 ( -0.038 0.000 -0.072) 0.081 6.035 ( 0.038 0.000 -0.072) 0.081 6.423 ( -1.779 0.000 1.101) 2.092 6.423 ( 1.779 0.000 1.101) 2.092 6.865 ( -1.592 0.000 -0.991) 1.875 6.865 ( 1.592 0.000 -0.991) 1.875 7.228 ( -0.239 0.000 0.032) 0.241 7.228 ( 0.239 0.000 0.032) 0.241 7.326 ( -1.042 0.000 -0.033) 1.043 7.326 ( 1.042 0.000 -0.033) 1.043 7.743 ( -0.858 0.000 1.751) 1.950 7.743 ( 0.858 0.000 1.751) 1.950 8.131 ( -4.514 0.000 -5.736) 7.299 8.131 ( 4.514 0.000 -5.736) 7.299 8.618 ( -11.333 0.000 2.562) 11.619 8.618 ( 11.333 0.000 2.562) 11.619 8.813 ( -3.951 0.000 -2.109) 4.479 8.813 ( 3.951 0.000 -2.109) 4.479 9.312 ( -3.694 0.000 -3.348) 4.985 9.312 ( 3.694 0.000 -3.348) 4.985 9.559 ( -2.099 0.000 3.746) 4.294 9.559 ( 2.099 0.000 3.746) 4.294 9.716 ( -1.797 0.000 3.133) 3.611 9.716 ( 1.797 0.000 3.133) 3.611 9.880 ( -2.738 0.000 -2.564) 3.751 9.880 ( 2.738 0.000 -2.564) 3.751 ======================= Grid point 98 (33/84) ======================= q-point: ( 0.00 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.395 ( 0.000 12.287 5.969) 13.660 0.476 ( 0.000 10.154 8.532) 13.263 0.792 ( 0.000 8.367 0.453) 8.379 0.860 ( 0.000 21.869 6.984) 22.957 0.897 ( 0.000 12.977 -4.320) 13.677 1.109 ( 0.000 -1.706 -2.972) 3.427 1.221 ( 0.000 2.608 0.747) 2.713 1.232 ( 0.000 -0.191 0.742) 0.766 1.262 ( 0.000 5.499 1.290) 5.648 1.275 ( 0.000 7.736 -0.387) 7.746 1.368 ( 0.000 -0.423 1.456) 1.516 1.569 ( 0.000 -3.113 -3.831) 4.936 1.791 ( 0.000 10.326 1.463) 10.429 2.004 ( 0.000 5.695 -9.737) 11.280 2.009 ( 0.000 -2.093 7.704) 7.983 2.220 ( 0.000 8.474 -5.486) 10.095 2.360 ( 0.000 9.287 -0.763) 9.319 2.364 ( 0.000 10.045 0.438) 10.055 2.502 ( 0.000 10.972 2.690) 11.297 2.517 ( 0.000 8.240 2.649) 8.655 3.038 ( 0.000 14.260 2.804) 14.533 3.112 ( 0.000 12.995 -1.000) 13.033 4.466 ( 0.000 -0.233 1.235) 1.257 4.521 ( 0.000 -0.918 -1.370) 1.649 4.823 ( 0.000 -4.633 2.792) 5.410 4.953 ( 0.000 -2.095 -3.544) 4.117 5.344 ( 0.000 -2.652 1.050) 2.853 5.358 ( 0.000 -0.178 1.315) 1.327 5.606 ( 0.000 29.425 4.774) 29.810 5.661 ( 0.000 11.464 4.231) 12.220 5.764 ( 0.000 4.263 -2.614) 5.000 5.874 ( 0.000 7.585 -0.528) 7.603 5.989 ( 0.000 5.686 0.444) 5.703 6.040 ( 0.000 6.179 3.305) 7.007 6.041 ( 0.000 16.135 2.406) 16.313 6.159 ( 0.000 2.382 -6.062) 6.513 6.166 ( 0.000 17.198 -1.884) 17.301 6.318 ( 0.000 1.604 -2.946) 3.354 6.672 ( 0.000 1.672 0.571) 1.766 7.051 ( 0.000 9.026 -4.263) 9.982 7.174 ( 0.000 5.636 -1.785) 5.912 7.339 ( 0.000 14.724 -21.998) 26.471 7.362 ( 0.000 -3.193 1.137) 3.390 7.522 ( 0.000 29.640 -36.955) 47.373 7.745 ( 0.000 -2.332 -0.537) 2.393 7.800 ( 0.000 4.405 -6.864) 8.156 7.857 ( 0.000 -3.673 4.815) 6.056 8.058 ( 0.000 -5.047 -4.680) 6.883 8.094 ( 0.000 3.522 5.503) 6.534 8.405 ( 0.000 1.917 -9.900) 10.083 8.827 ( 0.000 -0.059 3.089) 3.089 8.957 ( 0.000 -1.023 -2.364) 2.576 9.054 ( 0.000 -3.567 8.868) 9.559 9.286 ( 0.000 -3.455 -3.285) 4.768 9.555 ( 0.000 -3.452 2.370) 4.188 9.564 ( 0.000 -3.057 1.361) 3.347 9.745 ( 0.000 -2.287 1.319) 2.640 9.839 ( 0.000 -2.675 -3.551) 4.446 9.880 ( 0.000 -18.197 14.695) 23.390 10.050 ( 0.000 -9.862 -1.029) 9.916 ======================= Grid point 99 (34/84) ======================= q-point: ( 0.17 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.366 ( 2.260 9.541 5.078) 11.042 0.533 ( 5.611 5.079 5.666) 9.454 0.775 ( 0.344 5.480 -1.381) 5.662 0.972 ( 7.377 14.685 -2.196) 16.580 1.002 ( 8.887 15.114 2.999) 17.787 1.098 ( -0.447 0.607 -2.078) 2.210 1.234 ( 0.485 3.157 -0.392) 3.218 1.249 ( 0.668 4.395 1.406) 4.663 1.266 ( -0.005 6.705 0.581) 6.730 1.271 ( 1.486 0.646 -1.936) 2.524 1.376 ( 0.774 -1.208 2.751) 3.102 1.554 ( -1.758 -5.666 -3.290) 6.783 1.817 ( 2.599 9.895 1.246) 10.306 1.911 ( -4.651 2.287 0.975) 5.274 2.107 ( 5.096 4.279 -2.179) 7.002 2.248 ( 3.211 11.238 -6.366) 13.309 2.359 ( 0.047 10.025 1.050) 10.080 2.367 ( -0.088 11.801 0.600) 11.817 2.486 ( -1.717 11.755 2.609) 12.163 2.544 ( 1.662 4.145 1.733) 4.790 3.051 ( 1.481 13.752 2.494) 14.054 3.125 ( 1.331 12.554 -1.136) 12.676 4.416 ( -4.826 0.093 0.815) 4.896 4.461 ( -5.981 -0.462 -1.267) 6.131 4.850 ( 2.664 -4.024 2.785) 5.572 4.969 ( 1.618 -2.082 -2.825) 3.865 5.311 ( -3.320 -2.294 0.883) 4.131 5.328 ( -3.234 -2.488 0.776) 4.154 5.547 ( -4.444 29.785 1.602) 30.158 5.603 ( -8.731 18.347 1.484) 20.372 5.695 ( -5.865 12.724 -0.298) 14.013 5.752 ( -5.305 8.764 -0.515) 10.258 5.947 ( -3.218 8.685 0.845) 9.300 5.985 ( -1.417 10.551 -0.691) 10.668 6.099 ( 2.735 11.492 0.743) 11.836 6.134 ( -1.254 11.631 -0.230) 11.701 6.267 ( 6.740 3.812 -0.948) 7.801 6.357 ( 2.787 -0.211 -0.877) 2.929 6.729 ( 5.378 3.506 1.251) 6.541 7.046 ( -2.293 15.696 -9.136) 18.305 7.182 ( -0.170 6.052 -2.682) 6.622 7.196 ( -5.026 12.527 -7.697) 15.538 7.358 ( -0.935 -1.980 0.330) 2.215 7.405 ( -2.504 -0.442 -0.960) 2.718 7.738 ( -0.968 -2.654 -0.130) 2.828 7.765 ( -1.189 -3.198 0.083) 3.413 8.020 ( 1.310 0.668 -2.075) 2.543 8.152 ( 6.863 -2.628 -6.693) 9.940 8.218 ( 9.865 2.077 -8.942) 13.476 8.474 ( 8.409 1.186 -12.746) 15.316 8.837 ( 0.558 -1.011 2.397) 2.661 8.934 ( -2.655 -1.848 -0.315) 3.250 9.088 ( 3.758 -2.915 5.931) 7.602 9.292 ( 0.614 -3.720 -3.356) 5.047 9.534 ( -2.015 -3.813 2.859) 5.174 9.560 ( -0.800 -4.077 1.764) 4.514 9.733 ( -1.333 -1.895 0.717) 2.425 9.759 ( -6.891 -10.213 10.267) 16.037 9.850 ( -1.048 -4.401 0.650) 4.571 10.014 ( -4.194 -8.406 -1.837) 9.573 ======================= Grid point 100 (35/84) ======================= q-point: ( 0.33 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( 10.924 2.355 -0.317) 11.179 0.662 ( 6.782 -1.221 -0.076) 6.892 0.838 ( 5.729 2.112 -0.222) 6.110 1.029 ( -2.865 0.796 -2.857) 4.124 1.094 ( 5.022 11.692 -2.870) 13.044 1.153 ( 1.566 11.094 -1.115) 11.259 1.202 ( -2.295 3.773 -1.281) 4.598 1.250 ( -0.826 7.556 -2.245) 7.926 1.300 ( 3.387 4.912 1.515) 6.157 1.330 ( 3.901 -1.361 0.239) 4.139 1.380 ( -0.492 -5.254 4.205) 6.747 1.497 ( -4.174 -8.614 -1.584) 9.702 1.859 ( 0.242 6.757 1.029) 6.839 1.871 ( 2.040 8.012 -0.005) 8.267 2.190 ( 4.017 7.760 -0.228) 8.741 2.301 ( -0.240 5.318 -1.454) 5.519 2.358 ( -0.159 15.136 0.873) 15.161 2.389 ( 4.113 19.051 0.013) 19.489 2.445 ( -2.167 10.613 1.648) 10.957 2.546 ( -1.528 5.049 0.821) 5.339 3.094 ( 3.007 12.610 1.608) 13.063 3.153 ( 1.113 12.094 -1.002) 12.186 4.317 ( -4.910 0.827 -0.107) 4.980 4.335 ( -6.320 0.403 -0.933) 6.401 4.916 ( 4.378 -2.814 2.536) 5.789 5.003 ( 1.627 -2.022 -1.244) 2.878 5.235 ( -4.260 -2.981 0.428) 5.217 5.249 ( -4.484 -3.235 0.432) 5.546 5.461 ( -3.321 24.504 0.466) 24.732 5.491 ( -1.851 26.505 -0.878) 26.584 5.632 ( -2.543 9.864 0.303) 10.191 5.663 ( -4.352 10.745 -0.664) 11.612 5.910 ( -0.932 8.150 1.070) 8.272 5.944 ( -2.411 11.971 -0.448) 12.220 6.131 ( 0.832 7.958 0.523) 8.019 6.138 ( 0.996 11.113 0.192) 11.159 6.366 ( 3.918 3.206 0.573) 5.095 6.401 ( 1.765 -0.371 -0.112) 1.807 6.833 ( 5.019 4.461 1.406) 6.860 6.973 ( -3.781 11.395 -4.406) 12.789 7.194 ( 2.576 1.121 0.168) 2.815 7.209 ( 1.378 1.886 -0.477) 2.384 7.336 ( -1.053 -1.311 0.662) 1.807 7.368 ( -1.954 -0.861 -0.600) 2.218 7.716 ( -1.104 -2.932 0.998) 3.289 7.733 ( -1.998 -3.722 1.068) 4.357 8.068 ( 3.724 1.458 -3.439) 5.275 8.199 ( -1.443 -0.697 -8.772) 8.917 8.391 ( 11.067 0.614 1.690) 11.212 8.630 ( 6.054 -2.615 -9.057) 11.204 8.814 ( -3.895 -2.068 1.782) 4.756 8.864 ( -4.048 -1.624 1.299) 4.551 9.182 ( 5.682 -3.500 0.380) 6.684 9.301 ( -0.047 -4.232 -3.759) 5.660 9.488 ( -2.302 -5.280 4.275) 7.173 9.523 ( -2.951 -7.121 3.544) 8.484 9.676 ( -1.245 -3.775 5.189) 6.537 9.711 ( -1.320 -3.118 1.624) 3.755 9.835 ( -0.431 -2.663 -1.973) 3.342 9.917 ( -5.253 -5.044 -2.398) 7.667 ======================= Grid point 101 (36/84) ======================= q-point: (-0.50 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( -5.659 -0.962 -1.315) 5.889 0.686 ( 5.659 -0.962 -1.315) 5.889 0.954 ( -5.878 -0.191 -4.316) 7.295 0.954 ( 5.878 -0.191 -4.316) 7.295 1.136 ( -1.264 9.053 -1.062) 9.202 1.136 ( 1.264 9.053 -1.062) 9.202 1.212 ( -2.648 7.051 -1.795) 7.743 1.212 ( 2.648 7.051 -1.795) 7.743 1.353 ( -1.699 0.020 2.620) 3.123 1.353 ( 1.699 0.020 2.620) 3.123 1.416 ( -4.317 -6.148 -0.092) 7.513 1.416 ( 4.317 -6.148 -0.092) 7.513 1.884 ( -1.202 7.408 0.311) 7.511 1.884 ( 1.202 7.408 0.311) 7.511 2.255 ( -3.355 8.622 0.822) 9.288 2.255 ( 3.355 8.622 0.822) 9.288 2.386 ( -2.992 13.598 2.588) 14.161 2.386 ( 2.992 13.598 2.588) 14.161 2.491 ( -4.337 11.606 -1.416) 12.470 2.491 ( 4.337 11.606 -1.416) 12.470 3.146 ( -1.957 12.085 0.231) 12.244 3.146 ( 1.957 12.085 0.231) 12.244 4.268 ( -0.331 1.026 -0.692) 1.281 4.268 ( 0.331 1.026 -0.692) 1.281 4.996 ( -3.131 -2.040 1.232) 3.934 4.996 ( 3.131 -2.040 1.232) 3.934 5.193 ( -0.763 -3.616 0.050) 3.696 5.193 ( 0.763 -3.616 0.050) 3.696 5.459 ( -1.768 22.089 -0.055) 22.159 5.459 ( 1.768 22.089 -0.055) 22.159 5.610 ( -0.914 12.354 -1.046) 12.432 5.610 ( 0.914 12.354 -1.046) 12.432 5.911 ( -1.021 9.800 0.842) 9.889 5.911 ( 1.021 9.800 0.842) 9.889 6.144 ( -0.352 9.249 0.157) 9.257 6.144 ( 0.352 9.249 0.157) 9.257 6.411 ( -0.892 1.534 0.361) 1.811 6.411 ( 0.892 1.534 0.361) 1.811 6.909 ( -3.450 5.734 -0.249) 6.696 6.909 ( 3.450 5.734 -0.249) 6.696 7.225 ( -0.199 -0.470 0.123) 0.525 7.225 ( 0.199 -0.470 0.123) 0.525 7.335 ( -1.162 0.128 -0.044) 1.170 7.335 ( 1.162 0.128 -0.044) 1.170 7.708 ( -0.448 -3.356 1.431) 3.676 7.708 ( 0.448 -3.356 1.431) 3.676 8.143 ( -3.935 1.046 -6.068) 7.308 8.143 ( 3.935 1.046 -6.068) 7.308 8.600 ( -9.731 -1.672 1.913) 10.057 8.600 ( 9.731 -1.672 1.913) 10.057 8.793 ( -3.442 -1.788 -1.208) 4.063 8.793 ( 3.442 -1.788 -1.208) 4.063 9.272 ( -3.393 -3.918 -3.091) 6.035 9.272 ( 3.393 -3.918 -3.091) 6.035 9.477 ( -1.336 -7.553 4.393) 8.839 9.477 ( 1.336 -7.553 4.393) 8.839 9.685 ( -1.411 -2.714 2.357) 3.862 9.685 ( 1.411 -2.714 2.357) 3.862 9.847 ( -2.043 -2.900 -2.464) 4.319 9.847 ( 2.043 -2.900 -2.464) 4.319 ======================= Grid point 105 (37/84) ======================= q-point: ( 0.00 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 0.000 9.903 4.912) 11.054 0.736 ( 0.000 17.740 -0.103) 17.740 0.970 ( 0.000 8.793 -4.400) 9.832 1.015 ( 0.000 0.324 -3.980) 3.993 1.145 ( 0.000 1.861 0.530) 1.935 1.204 ( 0.000 2.036 -0.101) 2.039 1.298 ( 0.000 5.282 -0.154) 5.285 1.322 ( 0.000 8.564 -0.159) 8.566 1.374 ( 0.000 12.094 3.424) 12.570 1.457 ( 0.000 11.010 0.417) 11.018 1.495 ( 0.000 10.056 0.389) 10.064 1.553 ( 0.000 1.701 -2.192) 2.774 1.977 ( 0.000 7.031 0.195) 7.034 2.032 ( 0.000 2.149 -2.140) 3.033 2.142 ( 0.000 12.231 7.157) 14.171 2.454 ( 0.000 11.128 -6.728) 13.004 2.657 ( 0.000 10.099 0.049) 10.100 2.673 ( 0.000 13.028 -1.397) 13.103 2.779 ( 0.000 23.076 2.512) 23.213 2.845 ( 0.000 28.071 -0.902) 28.086 3.475 ( 0.000 26.469 1.269) 26.500 3.521 ( 0.000 25.050 -0.893) 25.066 4.449 ( 0.000 -1.696 0.818) 1.882 4.487 ( 0.000 -2.616 -1.077) 2.829 4.746 ( 0.000 -2.451 3.823) 4.541 4.899 ( 0.000 -2.495 -3.129) 4.002 5.274 ( 0.000 -3.819 0.852) 3.913 5.289 ( 0.000 -4.417 0.268) 4.425 5.751 ( 0.000 4.118 1.099) 4.262 5.780 ( 0.000 -1.982 -0.264) 2.000 6.020 ( 0.000 7.369 1.320) 7.486 6.077 ( 0.000 11.568 -0.578) 11.583 6.101 ( 0.000 2.152 0.760) 2.282 6.149 ( 0.000 -2.328 -2.004) 3.072 6.149 ( 0.000 1.931 3.814) 4.275 6.302 ( 0.000 -0.067 -2.524) 2.525 6.494 ( 0.000 23.747 2.615) 23.890 6.607 ( 0.000 23.273 -2.303) 23.387 7.020 ( 0.000 25.163 9.473) 26.887 7.144 ( 0.000 2.955 1.825) 3.473 7.262 ( 0.000 -4.321 0.572) 4.359 7.302 ( 0.000 6.066 -0.332) 6.075 7.322 ( 0.000 -4.195 -1.921) 4.614 7.635 ( 0.000 -4.933 -4.014) 6.360 7.674 ( 0.000 -4.288 0.989) 4.400 7.767 ( 0.000 -4.160 4.191) 5.905 7.915 ( 0.000 -8.072 -5.483) 9.758 8.149 ( 0.000 12.182 -29.654) 32.059 8.191 ( 0.000 5.553 4.415) 7.094 8.446 ( 0.000 1.017 -8.584) 8.645 8.790 ( 0.000 -4.596 2.718) 5.340 8.915 ( 0.000 -3.509 -2.401) 4.251 8.975 ( 0.000 -3.838 7.815) 8.706 9.189 ( 0.000 -5.547 -3.282) 6.445 9.449 ( 0.000 -7.764 4.883) 9.171 9.455 ( 0.000 -6.211 2.149) 6.572 9.608 ( 0.000 -5.024 5.987) 7.816 9.735 ( 0.000 -1.378 1.589) 2.104 9.772 ( 0.000 -5.487 -3.410) 6.460 9.827 ( 0.000 -8.172 -1.328) 8.279 ======================= Grid point 106 (38/84) ======================= q-point: ( 0.17 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( -1.587 15.695 1.634) 15.859 0.716 ( 0.949 12.481 2.220) 12.713 0.919 ( -2.619 7.538 -2.627) 8.401 1.036 ( 0.752 -0.191 -5.598) 5.651 1.161 ( 1.340 1.608 0.654) 2.193 1.222 ( 1.394 -0.266 -0.416) 1.478 1.319 ( 0.040 0.656 0.094) 0.664 1.347 ( 1.588 5.809 -0.303) 6.030 1.396 ( 3.229 15.811 2.005) 16.261 1.457 ( -0.073 10.364 -0.598) 10.382 1.475 ( -1.723 9.003 0.977) 9.218 1.525 ( -2.128 5.347 -1.069) 5.853 1.996 ( 1.944 7.283 0.182) 7.540 2.028 ( 0.429 7.516 -0.066) 7.529 2.199 ( 4.945 7.598 4.457) 10.102 2.447 ( -0.878 9.552 -5.276) 10.947 2.640 ( -1.664 9.623 0.697) 9.791 2.677 ( -0.346 10.866 -1.047) 10.922 2.802 ( 2.948 26.388 1.947) 26.624 2.881 ( 3.130 27.140 -1.497) 27.361 3.479 ( 0.430 26.092 1.255) 26.126 3.522 ( 0.266 24.591 -0.777) 24.604 4.411 ( -3.581 -0.814 0.484) 3.704 4.442 ( -4.426 -1.468 -0.985) 4.766 4.781 ( 3.543 -2.246 3.553) 5.498 4.918 ( 1.962 -2.304 -2.612) 3.998 5.248 ( -2.879 -3.411 0.639) 4.509 5.257 ( -3.032 -3.719 0.563) 4.831 5.743 ( -0.652 4.441 0.849) 4.569 5.754 ( -2.352 -2.367 0.381) 3.358 5.957 ( -7.644 7.247 -0.572) 10.548 5.965 ( -5.297 8.054 -0.759) 9.670 6.136 ( 1.141 3.943 1.174) 4.269 6.177 ( 2.009 3.067 2.969) 4.718 6.187 ( 2.014 5.513 -0.810) 5.925 6.291 ( -0.538 -0.117 -1.824) 1.906 6.522 ( 2.947 22.286 2.168) 22.584 6.623 ( 1.532 22.087 -2.030) 22.233 7.044 ( 2.155 22.133 7.723) 23.540 7.158 ( 1.284 1.674 1.376) 2.519 7.257 ( -0.519 -4.040 0.832) 4.157 7.277 ( -2.178 4.475 -1.058) 5.088 7.324 ( -0.073 -3.562 -1.494) 3.863 7.524 ( -10.756 2.803 -5.173) 12.260 7.656 ( -1.642 -4.901 1.829) 5.483 7.706 ( -2.992 -0.326 1.696) 3.455 7.988 ( 5.958 -4.627 -4.504) 8.786 8.150 ( 1.426 3.840 -9.328) 10.188 8.292 ( 6.965 4.688 -7.298) 11.124 8.479 ( 3.419 -1.086 -8.294) 9.037 8.784 ( -0.750 -4.594 2.775) 5.419 8.883 ( -2.728 -3.051 0.510) 4.124 9.009 ( 2.949 -5.004 4.579) 7.397 9.191 ( 0.234 -5.491 -3.100) 6.310 9.405 ( -4.435 -9.529 5.933) 12.069 9.429 ( -2.691 -6.199 1.949) 7.033 9.600 ( -0.461 -3.855 4.389) 5.860 9.684 ( -2.889 -3.370 0.161) 4.442 9.784 ( -0.081 -2.520 -1.802) 3.099 9.831 ( -0.284 -7.399 -2.002) 7.671 ======================= Grid point 107 (39/84) ======================= q-point: ( 0.33 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 3.785 13.922 -0.374) 14.432 0.760 ( 3.024 8.915 0.115) 9.415 0.916 ( 2.237 4.753 -1.652) 5.506 1.025 ( -2.024 -0.034 -4.470) 4.907 1.189 ( 1.424 0.583 -0.428) 1.597 1.247 ( 1.139 -2.078 -1.365) 2.734 1.290 ( -2.486 0.965 0.525) 2.718 1.308 ( -5.169 0.722 -0.737) 5.271 1.444 ( 0.780 13.281 1.271) 13.365 1.464 ( 1.533 10.444 1.022) 10.606 1.484 ( 0.452 9.558 -0.375) 9.576 1.493 ( 0.114 9.239 -0.265) 9.243 2.041 ( 2.609 9.507 0.729) 9.885 2.058 ( 2.283 10.055 0.358) 10.317 2.295 ( 4.930 4.353 2.101) 6.904 2.420 ( -1.956 6.979 -2.184) 7.570 2.604 ( -1.828 9.115 0.880) 9.338 2.647 ( -2.695 10.587 -0.866) 10.959 2.880 ( 4.415 27.177 0.808) 27.545 2.930 ( 1.679 25.409 -1.178) 25.491 3.496 ( 1.592 25.076 1.151) 25.153 3.533 ( 0.688 23.887 -0.516) 23.903 4.339 ( -3.581 1.026 -0.256) 3.734 4.350 ( -4.587 0.931 -0.741) 4.738 4.867 ( 5.430 -1.679 2.863) 6.365 4.962 ( 2.230 -1.795 -1.247) 3.122 5.175 ( -4.160 -2.546 0.784) 4.940 5.193 ( -3.673 -2.395 0.343) 4.398 5.709 ( -1.808 -0.481 1.138) 2.190 5.733 ( -0.832 4.050 0.739) 4.200 5.825 ( -4.964 7.996 -1.344) 9.507 5.872 ( -4.589 6.170 -2.707) 8.152 6.147 ( 0.173 8.587 2.295) 8.890 6.174 ( -1.197 4.822 2.963) 5.785 6.238 ( 2.807 7.819 -0.746) 8.341 6.292 ( 0.127 1.724 -1.506) 2.292 6.589 ( 3.764 19.326 1.197) 19.726 6.650 ( 0.898 19.873 -1.273) 19.934 7.091 ( 2.970 18.097 4.291) 18.834 7.179 ( 0.814 -1.369 0.907) 1.833 7.234 ( -2.354 1.517 -0.553) 2.855 7.241 ( -1.819 3.496 -0.141) 3.944 7.318 ( -0.670 -2.955 -1.122) 3.231 7.342 ( -6.540 5.747 -1.856) 8.902 7.629 ( -0.882 -4.053 2.031) 4.619 7.660 ( -2.184 -1.457 1.233) 2.901 8.094 ( 4.843 -0.082 -5.686) 7.469 8.177 ( 0.656 -0.568 -7.521) 7.571 8.425 ( 7.701 2.481 -1.389) 8.210 8.552 ( 3.388 -4.833 -5.175) 7.849 8.759 ( -1.819 -3.187 2.521) 4.452 8.820 ( -3.949 -2.245 1.708) 4.853 9.074 ( 3.886 -7.395 2.391) 8.689 9.191 ( -0.693 -5.854 -2.079) 6.250 9.318 ( -3.716 -10.695 4.981) 12.370 9.363 ( -4.002 -6.257 1.389) 7.556 9.601 ( 0.579 -3.130 2.296) 3.925 9.645 ( -1.606 -3.588 0.302) 3.942 9.777 ( -0.383 -2.553 -1.565) 3.018 9.808 ( -1.830 -4.679 -2.182) 5.478 ======================= Grid point 108 (40/84) ======================= q-point: (-0.50 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( -2.330 8.856 -1.059) 9.218 0.779 ( 2.330 8.856 -1.059) 9.218 0.974 ( -3.172 1.697 -3.162) 4.789 0.974 ( 3.172 1.697 -3.162) 4.789 1.218 ( -2.802 1.264 0.101) 3.075 1.218 ( 2.802 1.264 0.101) 3.075 1.264 ( -0.792 -1.508 -1.217) 2.094 1.264 ( 0.792 -1.508 -1.217) 2.094 1.454 ( -1.044 12.556 0.759) 12.622 1.454 ( 1.044 12.556 0.759) 12.622 1.502 ( -0.834 8.482 0.226) 8.526 1.502 ( 0.834 8.482 0.226) 8.526 2.078 ( -0.704 10.461 0.927) 10.526 2.078 ( 0.704 10.461 0.927) 10.526 2.373 ( -3.327 4.357 -0.044) 5.482 2.373 ( 3.327 4.357 -0.044) 5.482 2.598 ( -1.652 10.531 0.030) 10.660 2.598 ( 1.652 10.531 0.030) 10.660 2.935 ( -1.284 25.200 -0.259) 25.234 2.935 ( 1.284 25.200 -0.259) 25.234 3.529 ( -1.341 24.160 0.401) 24.200 3.529 ( 1.341 24.160 0.401) 24.200 4.302 ( -0.174 2.078 -0.659) 2.187 4.302 ( 0.174 2.078 -0.659) 2.187 4.960 ( -3.417 -1.394 1.342) 3.927 4.960 ( 3.417 -1.394 1.342) 3.927 5.138 ( -1.183 -1.954 0.178) 2.291 5.138 ( 1.183 -1.954 0.178) 2.291 5.703 ( -1.336 2.721 1.506) 3.384 5.703 ( 1.336 2.721 1.506) 3.384 5.807 ( -2.104 6.080 -3.034) 7.113 5.807 ( 2.104 6.080 -3.034) 7.113 6.154 ( -0.751 8.255 3.175) 8.876 6.154 ( 0.751 8.255 3.175) 8.876 6.280 ( -1.519 5.309 -1.372) 5.690 6.280 ( 1.519 5.309 -1.372) 5.690 6.644 ( -1.730 18.435 -0.081) 18.516 6.644 ( 1.730 18.435 -0.081) 18.516 7.159 ( -4.348 14.134 0.650) 14.802 7.159 ( 4.348 14.134 0.650) 14.802 7.201 ( -1.205 0.415 0.826) 1.519 7.201 ( 1.205 0.415 0.826) 1.519 7.305 ( -0.599 -2.902 -0.511) 3.007 7.305 ( 0.599 -2.902 -0.511) 3.007 7.629 ( -0.953 -2.505 1.491) 3.067 7.629 ( 0.953 -2.505 1.491) 3.067 8.161 ( -2.310 0.179 -6.896) 7.275 8.161 ( 2.310 0.179 -6.896) 7.275 8.552 ( -4.398 -3.077 -0.466) 5.388 8.552 ( 4.398 -3.077 -0.466) 5.388 8.753 ( -2.295 -1.510 1.463) 3.112 8.753 ( 2.295 -1.510 1.463) 3.112 9.147 ( -3.715 -8.487 0.777) 9.297 9.147 ( 3.715 -8.487 0.777) 9.297 9.302 ( -1.897 -7.486 1.713) 7.911 9.302 ( 1.897 -7.486 1.713) 7.911 9.619 ( -1.232 -3.427 1.087) 3.801 9.619 ( 1.232 -3.427 1.087) 3.801 9.780 ( -0.864 -3.089 -1.827) 3.691 9.780 ( 0.864 -3.089 -1.827) 3.691 ======================= Grid point 112 (41/84) ======================= q-point: ( 0.00 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 0.000 6.757 1.987) 7.043 1.013 ( 0.000 4.513 -5.063) 6.783 1.052 ( 0.000 6.105 -0.078) 6.105 1.124 ( 0.000 5.357 -3.797) 6.566 1.198 ( 0.000 5.318 1.165) 5.444 1.225 ( 0.000 1.694 0.610) 1.801 1.318 ( 0.000 0.919 -0.625) 1.112 1.375 ( 0.000 -1.716 -2.896) 3.366 1.673 ( 0.000 9.325 1.140) 9.395 1.674 ( 0.000 12.392 0.228) 12.394 1.704 ( 0.000 10.976 0.141) 10.977 1.715 ( 0.000 11.050 0.191) 11.052 2.097 ( 0.000 4.672 -0.041) 4.673 2.117 ( 0.000 5.240 -0.685) 5.284 2.415 ( 0.000 12.819 6.558) 14.399 2.644 ( 0.000 5.299 -3.418) 6.306 2.831 ( 0.000 4.848 -0.632) 4.889 2.839 ( 0.000 9.396 -1.128) 9.464 3.411 ( 0.000 32.987 1.141) 33.007 3.470 ( 0.000 29.370 -1.507) 29.408 4.053 ( 0.000 28.446 0.414) 28.449 4.072 ( 0.000 27.375 -0.478) 27.380 4.394 ( 0.000 -3.143 0.558) 3.192 4.420 ( 0.000 -2.967 -0.732) 3.056 4.727 ( 0.000 0.625 3.808) 3.859 4.865 ( 0.000 -0.579 -2.415) 2.484 5.198 ( 0.000 -3.469 0.745) 3.548 5.201 ( 0.000 -3.857 0.598) 3.903 5.695 ( 0.000 -6.107 1.519) 6.293 5.790 ( 0.000 -1.868 -3.401) 3.880 5.960 ( 0.000 -5.428 3.876) 6.669 6.069 ( 0.000 -4.103 -1.588) 4.400 6.216 ( 0.000 4.426 1.716) 4.747 6.233 ( 0.000 7.285 2.400) 7.671 6.309 ( 0.000 2.834 -2.273) 3.633 6.334 ( 0.000 9.825 -1.813) 9.990 6.930 ( 0.000 17.298 1.828) 17.394 7.015 ( 0.000 11.602 -1.048) 11.650 7.145 ( 0.000 -2.314 -0.005) 2.314 7.168 ( 0.000 -1.525 1.190) 1.935 7.213 ( 0.000 -5.484 -1.625) 5.719 7.228 ( 0.000 -0.048 -0.027) 0.055 7.500 ( 0.000 0.651 -0.576) 0.869 7.523 ( 0.000 -5.268 -0.550) 5.296 7.621 ( 0.000 0.898 0.965) 1.318 7.758 ( 0.000 -6.231 -3.747) 7.271 7.797 ( 0.000 10.972 9.946) 14.809 8.298 ( 0.000 2.264 -14.453) 14.630 8.306 ( 0.000 5.166 2.783) 5.868 8.449 ( 0.000 0.921 -4.198) 4.298 8.653 ( 0.000 -7.622 2.609) 8.056 8.797 ( 0.000 -7.968 -3.113) 8.554 8.882 ( 0.000 -4.773 8.435) 9.692 9.082 ( 0.000 -4.472 -2.578) 5.162 9.305 ( 0.000 -7.832 1.041) 7.901 9.318 ( 0.000 -4.883 0.440) 4.903 9.572 ( 0.000 0.696 1.201) 1.388 9.623 ( 0.000 -4.650 -1.193) 4.801 9.721 ( 0.000 -0.196 1.096) 1.113 9.778 ( 0.000 -0.204 -1.351) 1.366 ======================= Grid point 113 (42/84) ======================= q-point: ( 0.17 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 1.451 6.550 1.670) 6.913 1.007 ( -0.925 7.252 -3.791) 8.235 1.029 ( -1.765 4.974 -0.756) 5.331 1.089 ( -2.550 5.126 -3.637) 6.783 1.208 ( 0.420 3.739 0.767) 3.840 1.232 ( 0.910 2.503 -0.284) 2.678 1.320 ( -0.111 0.679 -0.152) 0.705 1.366 ( -1.100 -0.892 -1.874) 2.349 1.666 ( -0.322 9.426 0.146) 9.433 1.670 ( -0.777 10.032 -0.043) 10.062 1.701 ( 0.807 12.196 1.191) 12.280 1.733 ( 0.607 11.383 -0.349) 11.405 2.125 ( 2.944 5.005 0.331) 5.816 2.163 ( 4.493 5.660 -1.070) 7.305 2.412 ( -0.246 11.223 6.035) 12.745 2.621 ( -2.474 5.359 -3.182) 6.705 2.823 ( -1.367 9.307 -0.493) 9.420 2.832 ( -0.093 5.287 -0.842) 5.354 3.426 ( 1.384 30.996 0.697) 31.035 3.469 ( -0.311 27.278 -1.193) 27.306 4.049 ( -0.206 28.054 0.368) 28.057 4.067 ( -0.323 27.122 -0.410) 27.127 4.381 ( -1.218 -1.489 0.500) 1.988 4.408 ( -1.263 -0.940 -0.729) 1.735 4.763 ( 3.669 0.532 3.510) 5.105 4.887 ( 2.269 -0.491 -2.046) 3.095 5.180 ( -1.960 -3.055 0.745) 3.705 5.187 ( -1.416 -3.009 0.658) 3.390 5.655 ( -2.945 -6.493 2.237) 7.472 5.782 ( -1.102 -1.424 -3.621) 4.044 5.956 ( -1.359 -4.106 1.716) 4.653 6.021 ( -5.074 -2.008 -1.334) 5.617 6.213 ( 0.797 4.358 2.447) 5.061 6.244 ( 1.714 6.616 2.469) 7.267 6.315 ( 0.243 1.811 -1.424) 2.317 6.365 ( 2.368 9.269 -1.952) 9.764 6.938 ( 0.901 16.401 1.547) 16.498 7.019 ( 0.327 12.097 -1.246) 12.165 7.114 ( -2.118 -3.634 1.385) 4.428 7.183 ( 0.301 -2.892 -0.879) 3.037 7.213 ( -0.018 -2.265 -0.505) 2.321 7.217 ( -1.094 -3.604 -0.401) 3.788 7.434 ( -5.046 -0.380 0.441) 5.079 7.464 ( -4.637 -4.878 -0.583) 6.756 7.652 ( 2.706 4.938 1.569) 5.845 7.784 ( 1.021 8.872 4.201) 9.869 7.880 ( 7.741 -3.843 -0.414) 8.652 8.265 ( -1.879 5.609 -8.930) 10.712 8.359 ( 3.645 -0.014 -2.521) 4.432 8.455 ( 0.567 0.202 -3.854) 3.901 8.661 ( 0.881 -6.789 2.879) 7.427 8.796 ( -0.231 -6.630 -2.698) 7.162 8.884 ( 0.284 -5.042 8.401) 9.802 9.093 ( 1.058 -4.093 -2.848) 5.097 9.217 ( -6.655 -8.141 3.726) 11.156 9.324 ( -1.287 -3.943 -1.261) 4.335 9.567 ( -0.441 0.414 1.019) 1.185 9.601 ( -1.635 -3.304 -0.383) 3.706 9.740 ( 1.013 -1.226 -0.190) 1.601 9.767 ( -1.018 -0.350 -1.167) 1.588 ======================= Grid point 114 (43/84) ======================= q-point: ( 0.33 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 2.485 5.979 0.552) 6.498 0.983 ( -1.163 9.559 -1.477) 9.742 1.011 ( -0.095 3.265 -2.283) 3.985 1.048 ( -1.929 3.354 -4.020) 5.579 1.222 ( 1.256 2.558 0.297) 2.865 1.250 ( 0.972 3.090 -0.866) 3.353 1.306 ( -1.513 1.681 0.459) 2.307 1.329 ( -2.711 1.894 -0.291) 3.320 1.657 ( -0.221 8.244 0.168) 8.248 1.666 ( -0.163 7.660 -0.185) 7.664 1.716 ( 0.671 12.377 0.446) 12.403 1.735 ( -0.259 12.299 -0.353) 12.307 2.199 ( 4.569 5.868 1.142) 7.524 2.256 ( 4.378 7.595 -0.889) 8.812 2.410 ( 0.484 6.577 3.893) 7.658 2.555 ( -4.552 4.905 -2.354) 7.094 2.800 ( -0.729 9.822 0.271) 9.853 2.824 ( -0.921 6.685 -0.924) 6.811 3.447 ( 0.480 26.310 -0.274) 26.316 3.456 ( -0.869 23.971 -0.626) 23.995 4.055 ( 0.919 27.800 0.362) 27.818 4.069 ( 0.572 26.924 -0.276) 26.932 4.356 ( -1.208 1.231 0.236) 1.741 4.376 ( -1.990 2.187 -0.593) 3.016 4.852 ( 5.407 0.182 2.756) 6.072 4.937 ( 2.458 -0.537 -0.944) 2.687 5.132 ( -2.725 -1.605 0.965) 3.307 5.150 ( -2.415 -1.706 0.378) 2.981 5.623 ( 0.106 -5.920 2.245) 6.332 5.744 ( -3.283 -2.926 -2.619) 5.119 5.906 ( -3.577 -0.572 -0.975) 3.751 5.918 ( -4.152 0.487 -0.748) 4.247 6.245 ( 1.715 4.293 3.804) 5.987 6.276 ( 0.760 4.867 1.302) 5.095 6.333 ( 2.446 3.094 -0.436) 3.968 6.396 ( 0.676 7.107 -2.011) 7.417 6.963 ( 1.619 14.628 1.082) 14.757 7.017 ( -0.744 13.417 -0.939) 13.470 7.088 ( -0.198 -5.988 1.932) 6.295 7.159 ( -2.790 -3.933 -0.260) 4.829 7.200 ( -0.030 -5.227 -1.106) 5.343 7.216 ( -0.126 -3.221 -0.879) 3.341 7.363 ( -2.233 -0.328 0.543) 2.321 7.387 ( -3.268 -3.553 -0.472) 4.850 7.708 ( 3.097 9.585 2.840) 10.465 7.788 ( -0.678 12.788 5.145) 13.800 8.025 ( 7.230 -5.437 -5.585) 10.632 8.220 ( -3.222 4.012 -9.750) 11.025 8.426 ( 3.224 -4.095 -0.893) 5.288 8.468 ( 0.634 -2.205 -2.462) 3.365 8.690 ( 2.241 -3.550 2.772) 5.031 8.781 ( -1.535 -2.888 -0.940) 3.403 8.901 ( 1.819 -6.925 7.705) 10.518 9.067 ( -6.175 -6.301 4.576) 9.938 9.145 ( 1.888 -5.117 -1.857) 5.762 9.277 ( -3.536 -2.455 -2.626) 5.042 9.560 ( -0.228 -0.481 0.690) 0.871 9.575 ( -1.087 -2.427 0.096) 2.661 9.743 ( -0.475 -0.892 -0.909) 1.359 9.747 ( -0.894 -0.956 -0.913) 1.596 ======================= Grid point 115 (44/84) ======================= q-point: (-0.50 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -1.999 6.303 -0.753) 6.655 0.957 ( 1.999 6.303 -0.753) 6.655 1.020 ( -0.946 3.293 -3.090) 4.613 1.020 ( 0.946 3.293 -3.090) 4.613 1.255 ( -1.802 1.885 0.093) 2.609 1.255 ( 1.802 1.885 0.093) 2.609 1.285 ( -1.283 4.278 -0.265) 4.474 1.285 ( 1.283 4.278 -0.265) 4.474 1.660 ( -0.433 6.861 0.320) 6.882 1.660 ( 0.433 6.861 0.320) 6.882 1.727 ( -0.523 12.702 -0.229) 12.715 1.727 ( 0.523 12.702 -0.229) 12.715 2.273 ( -2.577 7.749 1.538) 8.310 2.273 ( 2.577 7.749 1.538) 8.310 2.462 ( -4.879 3.839 -0.684) 6.246 2.462 ( 4.879 3.839 -0.684) 6.246 2.803 ( -0.969 9.123 -0.119) 9.175 2.803 ( 0.969 9.123 -0.119) 9.175 3.447 ( -0.157 23.312 -0.651) 23.321 3.447 ( 0.157 23.312 -0.651) 23.321 4.073 ( -0.545 27.368 0.148) 27.374 4.073 ( 0.545 27.368 0.148) 27.374 4.348 ( -0.596 2.776 -0.244) 2.850 4.348 ( 0.596 2.776 -0.244) 2.850 4.939 ( -3.003 -0.625 1.291) 3.328 4.939 ( 3.003 -0.625 1.291) 3.328 5.110 ( -1.072 -0.701 0.347) 1.327 5.110 ( 1.072 -0.701 0.347) 1.327 5.666 ( -4.147 -4.541 0.640) 6.183 5.666 ( 4.147 -4.541 0.640) 6.183 5.875 ( -0.666 0.830 -1.837) 2.123 5.875 ( 0.666 0.830 -1.837) 2.123 6.270 ( -1.003 4.781 2.927) 5.695 6.270 ( 1.003 4.781 2.927) 5.695 6.384 ( -2.042 4.789 -1.480) 5.412 6.384 ( 2.042 4.789 -1.480) 5.412 6.994 ( -1.597 13.255 0.511) 13.361 6.994 ( 1.597 13.255 0.511) 13.361 7.108 ( -2.171 -5.287 0.992) 5.801 7.108 ( 2.171 -5.287 0.992) 5.801 7.207 ( -0.611 -4.515 -1.467) 4.787 7.207 ( 0.611 -4.515 -1.467) 4.787 7.350 ( -0.689 -1.621 -0.102) 1.764 7.350 ( 0.689 -1.621 -0.102) 1.764 7.759 ( -2.307 12.538 4.253) 13.439 7.759 ( 2.307 12.538 4.253) 13.439 8.141 ( -5.263 -1.163 -8.722) 10.254 8.141 ( 5.263 -1.163 -8.722) 10.254 8.467 ( -1.006 -4.938 -0.811) 5.104 8.467 ( 1.006 -4.938 -0.811) 5.104 8.739 ( -2.778 -1.058 1.392) 3.282 8.739 ( 2.778 -1.058 1.392) 3.282 8.960 ( -4.620 -7.728 6.753) 11.255 8.960 ( 4.620 -7.728 6.753) 11.255 9.205 ( -3.902 -2.572 -3.265) 5.701 9.205 ( 3.902 -2.572 -3.265) 5.701 9.561 ( -0.414 -1.581 0.404) 1.683 9.561 ( 0.414 -1.581 0.404) 1.683 9.737 ( -0.127 -0.878 -0.893) 1.259 9.737 ( 0.127 -0.878 -0.893) 1.259 ======================= Grid point 119 (45/84) ======================= q-point: ( 0.00 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 0.000 5.341 -0.158) 5.344 1.063 ( 0.000 2.419 -3.258) 4.058 1.131 ( 0.000 2.170 0.323) 2.194 1.181 ( 0.000 1.293 -2.179) 2.534 1.283 ( 0.000 3.489 -0.891) 3.601 1.318 ( 0.000 2.333 -3.377) 4.104 1.365 ( 0.000 3.421 -0.233) 3.429 1.379 ( 0.000 4.600 -0.610) 4.640 1.860 ( 0.000 7.695 0.383) 7.705 1.881 ( 0.000 7.463 -0.834) 7.509 1.882 ( 0.000 6.527 1.164) 6.630 1.908 ( 0.000 7.270 -0.084) 7.270 2.165 ( 0.000 1.952 1.105) 2.244 2.207 ( 0.000 2.827 -0.744) 2.923 2.562 ( 0.000 -1.393 2.610) 2.958 2.622 ( 0.000 -6.936 -0.507) 6.954 2.952 ( 0.000 9.511 1.799) 9.680 3.062 ( 0.000 11.503 -2.597) 11.793 3.866 ( 0.000 4.979 0.427) 4.998 3.911 ( 0.000 8.305 -1.435) 8.429 4.435 ( 0.000 13.181 1.137) 13.230 4.486 ( 0.000 12.918 -1.071) 12.963 4.582 ( 0.000 19.483 0.511) 19.490 4.591 ( 0.000 20.721 0.049) 20.721 4.786 ( 0.000 7.321 2.912) 7.879 4.891 ( 0.000 4.310 -1.837) 4.685 5.141 ( 0.000 -1.628 1.037) 1.930 5.142 ( 0.000 -1.434 1.063) 1.785 5.549 ( 0.000 -7.326 1.809) 7.546 5.659 ( 0.000 -8.199 -3.465) 8.901 5.918 ( 0.000 -0.279 2.374) 2.390 5.995 ( 0.000 -2.983 -1.213) 3.220 6.290 ( 0.000 3.398 -0.028) 3.398 6.325 ( 0.000 0.488 -1.022) 1.132 6.383 ( 0.000 6.644 4.649) 8.109 6.547 ( 0.000 8.846 -2.880) 9.303 6.950 ( 0.000 -6.623 1.438) 6.778 7.039 ( 0.000 -7.230 -2.844) 7.769 7.117 ( 0.000 -2.847 0.935) 2.997 7.163 ( 0.000 -4.764 -0.926) 4.853 7.224 ( 0.000 7.593 1.630) 7.766 7.299 ( 0.000 6.092 -1.701) 6.325 7.436 ( 0.000 -3.058 0.511) 3.101 7.447 ( 0.000 -2.621 -0.137) 2.625 7.680 ( 0.000 5.435 -1.417) 5.617 7.690 ( 0.000 -0.083 -1.174) 1.177 8.023 ( 0.000 7.608 6.507) 10.011 8.244 ( 0.000 -5.533 -2.518) 6.079 8.377 ( 0.000 1.310 1.815) 2.239 8.473 ( 0.000 -1.437 -2.570) 2.944 8.512 ( 0.000 -5.188 -0.107) 5.189 8.613 ( 0.000 -9.130 -2.989) 9.607 8.836 ( 0.000 1.156 4.945) 5.078 9.007 ( 0.000 -2.688 -3.099) 4.102 9.172 ( 0.000 -4.609 1.258) 4.778 9.229 ( 0.000 -3.914 -1.281) 4.119 9.598 ( 0.000 1.309 0.632) 1.453 9.620 ( 0.000 3.513 -0.328) 3.529 9.717 ( 0.000 -0.420 1.302) 1.368 9.779 ( 0.000 -0.080 -1.329) 1.332 ======================= Grid point 120 (46/84) ======================= q-point: ( 0.17 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 0.653 4.918 -0.335) 4.972 1.061 ( -0.170 2.381 -3.167) 3.966 1.119 ( -1.204 2.585 0.002) 2.851 1.163 ( -1.783 1.879 -2.218) 3.410 1.284 ( 0.203 3.862 -0.523) 3.903 1.324 ( 0.678 2.964 -3.091) 4.336 1.364 ( -0.005 3.515 0.120) 3.517 1.387 ( 0.541 4.010 -0.566) 4.086 1.833 ( -2.164 5.742 -0.069) 6.137 1.839 ( -2.392 6.237 -0.217) 6.683 1.914 ( 1.547 8.583 0.695) 8.749 1.933 ( 1.579 7.882 -0.221) 8.042 2.194 ( 3.095 1.624 1.343) 3.744 2.246 ( 4.075 2.076 -0.960) 4.673 2.545 ( -1.882 -1.167 2.656) 3.458 2.612 ( -1.186 -6.058 -0.694) 6.212 2.951 ( 0.086 8.905 1.472) 9.026 3.042 ( -1.917 11.258 -2.127) 11.616 3.843 ( -2.191 5.848 0.409) 6.258 3.887 ( -2.346 8.017 -1.449) 8.478 4.440 ( 0.508 12.956 1.094) 13.012 4.487 ( 0.029 12.497 -0.928) 12.532 4.582 ( 0.091 19.789 0.402) 19.793 4.593 ( 0.107 20.459 -0.061) 20.459 4.817 ( 3.071 6.385 2.736) 7.595 4.910 ( 1.836 3.431 -1.377) 4.127 5.134 ( -0.607 -0.841 1.011) 1.448 5.142 ( -0.205 -0.791 0.888) 1.207 5.521 ( -1.770 -5.691 2.393) 6.423 5.676 ( 0.721 -7.323 -5.214) 9.018 5.894 ( -2.584 -2.005 3.101) 4.507 5.968 ( -2.761 -2.515 -0.920) 3.846 6.296 ( 0.973 3.873 0.127) 3.995 6.345 ( 1.764 1.288 -1.276) 2.530 6.388 ( 0.738 6.579 4.724) 8.133 6.546 ( -0.206 7.760 -2.668) 8.208 6.950 ( 0.035 -6.620 1.355) 6.758 7.030 ( -0.754 -7.211 -2.370) 7.628 7.097 ( -1.970 -3.323 0.750) 3.935 7.133 ( -3.038 -4.705 -0.831) 5.662 7.222 ( -0.174 6.596 1.511) 6.769 7.296 ( -0.229 5.425 -1.672) 5.681 7.390 ( -3.961 -1.624 0.443) 4.304 7.397 ( -3.662 -0.594 0.096) 3.711 7.721 ( 3.846 3.729 -0.627) 5.394 7.781 ( 7.445 -1.948 -2.184) 8.000 8.033 ( 0.900 8.372 5.883) 10.272 8.260 ( 1.384 -4.944 -2.765) 5.831 8.379 ( -0.341 1.821 -0.207) 1.865 8.448 ( -2.140 -2.199 -1.984) 3.654 8.531 ( 2.412 -5.374 1.006) 5.976 8.619 ( 0.749 -8.977 -1.671) 9.162 8.857 ( 1.353 1.457 3.853) 4.336 9.018 ( 1.556 -2.880 -3.256) 4.617 9.099 ( -5.877 -3.225 3.765) 7.688 9.245 ( 0.186 -4.019 -2.668) 4.827 9.587 ( -0.898 1.643 0.795) 2.034 9.611 ( -0.958 3.419 -0.222) 3.557 9.726 ( 0.685 -0.526 0.675) 1.096 9.770 ( -0.874 0.172 -1.124) 1.434 ======================= Grid point 121 (47/84) ======================= q-point: ( 0.33 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 1.238 3.866 -0.869) 4.152 1.055 ( -0.687 2.069 -2.709) 3.477 1.097 ( -0.796 3.512 -0.832) 3.696 1.126 ( -1.931 2.693 -2.228) 3.993 1.294 ( 0.917 4.124 0.081) 4.225 1.336 ( 0.059 4.079 -1.566) 4.370 1.365 ( 0.377 3.502 -0.146) 3.525 1.392 ( -0.026 4.211 -0.520) 4.244 1.793 ( -1.928 4.264 -0.059) 4.680 1.797 ( -2.019 4.621 -0.319) 5.053 1.939 ( 1.148 9.257 0.274) 9.332 1.953 ( 0.544 8.818 -0.386) 8.843 2.273 ( 5.083 1.073 1.794) 5.496 2.341 ( 5.313 0.629 -1.259) 5.497 2.495 ( -3.112 -0.508 2.574) 4.070 2.572 ( -3.253 -3.741 -1.067) 5.071 2.958 ( 0.692 7.959 0.738) 8.023 3.004 ( -1.905 10.061 -1.048) 10.293 3.802 ( -1.700 7.422 0.135) 7.616 3.835 ( -2.929 7.861 -1.235) 8.479 4.454 ( 0.964 11.794 0.751) 11.857 4.484 ( -0.384 11.442 -0.515) 11.460 4.585 ( 0.140 20.555 0.236) 20.557 4.592 ( -0.182 20.501 -0.054) 20.501 4.885 ( 3.783 3.933 2.168) 5.872 4.944 ( 1.298 1.430 -0.251) 1.947 5.121 ( -0.643 1.176 0.816) 1.569 5.133 ( -0.775 0.649 0.578) 1.164 5.516 ( 1.546 -3.523 1.956) 4.316 5.658 ( -3.045 -4.312 -5.051) 7.306 5.843 ( -1.766 -4.268 2.896) 5.452 5.905 ( -3.604 -1.834 -0.629) 4.092 6.328 ( 2.184 4.208 0.358) 4.754 6.372 ( 0.585 3.598 -0.620) 3.698 6.420 ( 2.898 5.167 3.153) 6.711 6.531 ( -1.589 5.813 -1.743) 6.273 6.955 ( 0.754 -6.375 1.351) 6.560 7.018 ( -0.607 -7.125 -0.810) 7.196 7.056 ( -2.336 -5.237 -0.153) 5.736 7.069 ( -2.884 -3.831 -0.619) 4.835 7.225 ( 0.718 4.726 1.127) 4.911 7.293 ( -0.155 5.967 -1.618) 6.185 7.316 ( -3.503 -1.615 0.557) 3.897 7.340 ( -2.353 1.190 -0.497) 2.683 7.800 ( 4.372 1.770 1.079) 4.839 7.893 ( 2.637 -4.118 0.000) 4.890 8.070 ( 4.308 9.208 0.148) 10.167 8.269 ( -1.725 -1.431 -5.963) 6.370 8.362 ( -0.376 -0.575 0.738) 1.008 8.411 ( -1.760 -2.583 -0.655) 3.194 8.599 ( 4.134 -5.225 0.949) 6.730 8.642 ( 1.578 -8.204 -0.686) 8.382 8.862 ( -0.359 0.658 4.516) 4.578 8.983 ( -6.173 -1.547 6.905) 9.391 9.076 ( 4.394 -2.306 -4.023) 6.388 9.225 ( -2.379 -3.260 -3.964) 5.658 9.573 ( -0.423 2.201 0.803) 2.380 9.590 ( -1.138 3.109 0.088) 3.312 9.734 ( 0.143 -0.159 -0.044) 0.218 9.751 ( -1.024 0.562 -0.709) 1.366 ======================= Grid point 122 (48/84) ======================= q-point: (-0.50 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( -1.505 2.678 -1.686) 3.504 1.033 ( 1.505 2.678 -1.686) 3.504 1.098 ( -0.905 3.313 -1.875) 3.913 1.098 ( 0.905 3.313 -1.875) 3.913 1.318 ( -1.515 4.049 0.294) 4.333 1.318 ( 1.515 4.049 0.294) 4.333 1.383 ( -1.031 4.452 -0.980) 4.673 1.383 ( 1.031 4.452 -0.980) 4.673 1.774 ( -0.173 3.705 -0.033) 3.710 1.774 ( 0.173 3.705 -0.033) 3.710 1.954 ( -0.433 9.288 -0.287) 9.303 1.954 ( 0.433 9.288 -0.287) 9.303 2.365 ( -3.863 0.440 1.477) 4.159 2.365 ( 3.863 0.440 1.477) 4.159 2.496 ( -4.135 -1.266 -0.548) 4.360 2.496 ( 4.135 -1.266 -0.548) 4.360 2.976 ( -1.157 8.382 -0.052) 8.462 2.976 ( 1.157 8.382 -0.052) 8.462 3.795 ( -1.020 8.033 -0.571) 8.118 3.795 ( 1.020 8.033 -0.571) 8.118 4.472 ( -0.880 10.853 0.120) 10.889 4.472 ( 0.880 10.853 0.120) 10.889 4.588 ( -0.217 20.892 0.099) 20.893 4.588 ( 0.217 20.892 0.099) 20.894 4.941 ( -1.837 1.355 1.152) 2.557 4.941 ( 1.837 1.355 1.152) 2.557 5.119 ( -0.489 1.924 0.489) 2.044 5.119 ( 0.489 1.924 0.489) 2.044 5.577 ( -4.649 -2.908 -0.549) 5.511 5.577 ( 4.649 -2.908 -0.549) 5.511 5.849 ( -2.096 -3.012 0.112) 3.672 5.849 ( 2.096 -3.012 0.112) 3.672 6.363 ( -1.366 4.495 0.341) 4.710 6.363 ( 1.366 4.495 0.341) 4.710 6.484 ( -3.425 4.602 0.314) 5.745 6.484 ( 3.425 4.602 0.314) 5.745 6.984 ( -2.351 -6.115 1.130) 6.648 6.984 ( 2.351 -6.115 1.130) 6.648 7.040 ( -0.647 -5.302 -1.067) 5.447 7.040 ( 0.647 -5.302 -1.067) 5.447 7.253 ( -2.378 3.509 0.643) 4.287 7.253 ( 2.378 3.509 0.643) 4.287 7.308 ( -1.131 1.530 -1.136) 2.216 7.308 ( 1.131 1.530 -1.136) 2.216 7.875 ( -3.303 -0.590 2.469) 4.166 7.875 ( 3.303 -0.590 2.469) 4.166 8.184 ( -6.453 4.107 -6.247) 9.876 8.184 ( 6.453 4.107 -6.247) 9.876 8.380 ( -1.623 -2.836 1.057) 3.434 8.380 ( 1.623 -2.836 1.057) 3.434 8.653 ( -1.171 -6.466 -0.713) 6.610 8.653 ( 1.171 -6.466 -0.713) 6.610 8.886 ( -3.666 -0.308 7.389) 8.254 8.886 ( 3.666 -0.308 7.389) 8.254 9.161 ( -4.293 -2.429 -4.461) 6.650 9.161 ( 4.293 -2.429 -4.461) 6.650 9.574 ( -0.501 2.694 0.515) 2.788 9.574 ( 0.501 2.694 0.515) 2.788 9.737 ( -0.389 0.457 -0.376) 0.709 9.737 ( 0.389 0.457 -0.376) 0.709 ======================= Grid point 126 (49/84) ======================= q-point: ( 0.00 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 0.000 4.360 -1.706) 4.682 1.118 ( 0.000 2.811 -2.830) 3.988 1.174 ( 0.000 1.944 -0.095) 1.947 1.204 ( 0.000 0.904 -1.572) 1.813 1.369 ( 0.000 4.109 -1.826) 4.496 1.369 ( 0.000 5.095 -1.216) 5.238 1.441 ( 0.000 3.766 -0.120) 3.768 1.473 ( 0.000 3.562 -1.513) 3.870 1.898 ( 0.000 -2.715 0.826) 2.838 1.942 ( 0.000 -1.355 -1.395) 1.944 2.008 ( 0.000 1.330 0.772) 1.538 2.019 ( 0.000 4.595 0.278) 4.603 2.193 ( 0.000 1.242 0.991) 1.589 2.232 ( 0.000 0.129 -0.799) 0.810 2.404 ( 0.000 -10.370 0.591) 10.386 2.409 ( 0.000 -11.915 0.307) 11.918 3.199 ( 0.000 12.825 2.050) 12.987 3.288 ( 0.000 10.332 -1.806) 10.488 3.797 ( 0.000 -7.271 0.811) 7.316 3.842 ( 0.000 -8.524 -1.126) 8.598 4.750 ( 0.000 4.421 1.309) 4.611 4.762 ( 0.000 10.631 -0.198) 10.633 4.770 ( 0.000 7.918 0.536) 7.936 4.809 ( 0.000 3.134 -0.270) 3.145 5.093 ( 0.000 15.507 0.372) 15.512 5.111 ( 0.000 12.752 -0.701) 12.771 5.159 ( 0.000 4.007 1.851) 4.414 5.184 ( 0.000 6.769 1.294) 6.892 5.430 ( 0.000 -3.088 1.547) 3.453 5.529 ( 0.000 -3.491 -2.871) 4.520 5.914 ( 0.000 -0.120 0.926) 0.934 5.950 ( 0.000 -1.471 -0.658) 1.612 6.339 ( 0.000 0.949 0.402) 1.031 6.354 ( 0.000 2.494 -0.495) 2.543 6.506 ( 0.000 5.626 4.514) 7.213 6.679 ( 0.000 3.809 -3.145) 4.940 6.845 ( 0.000 -3.253 0.453) 3.284 6.913 ( 0.000 -4.496 -3.267) 5.558 7.019 ( 0.000 -5.434 1.300) 5.587 7.051 ( 0.000 -5.525 -0.671) 5.566 7.340 ( 0.000 3.439 0.546) 3.482 7.367 ( 0.000 1.561 -0.460) 1.628 7.397 ( 0.000 -0.953 0.575) 1.113 7.412 ( 0.000 -0.943 -0.252) 0.976 7.749 ( 0.000 5.201 1.053) 5.307 7.817 ( 0.000 6.706 -2.167) 7.047 8.089 ( 0.000 -0.932 2.395) 2.570 8.120 ( 0.000 -5.907 0.696) 5.947 8.370 ( 0.000 -1.142 0.972) 1.500 8.396 ( 0.000 -3.528 -0.225) 3.535 8.444 ( 0.000 -2.792 -0.667) 2.871 8.454 ( 0.000 -5.842 -1.288) 5.982 8.901 ( 0.000 3.960 0.812) 4.042 8.980 ( 0.000 -0.033 -2.848) 2.848 9.114 ( 0.000 -1.356 1.526) 2.042 9.160 ( 0.000 -2.751 -0.748) 2.851 9.637 ( 0.000 1.736 1.159) 2.087 9.681 ( 0.000 0.942 -0.608) 1.121 9.708 ( 0.000 0.508 1.152) 1.259 9.767 ( 0.000 -1.010 -1.221) 1.585 ======================= Grid point 127 (50/84) ======================= q-point: ( 0.17 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( -0.095 4.087 -1.762) 4.452 1.114 ( -0.417 2.696 -2.766) 3.886 1.166 ( -0.743 1.900 -0.411) 2.081 1.192 ( -1.143 1.104 -1.641) 2.285 1.376 ( 0.731 5.436 -0.784) 5.541 1.387 ( 1.739 4.039 -1.695) 4.713 1.439 ( -0.216 3.782 -0.126) 3.791 1.471 ( -0.183 3.230 -1.483) 3.559 1.863 ( -2.981 -2.541 0.770) 3.992 1.903 ( -3.308 -0.409 -1.213) 3.547 2.041 ( 2.787 1.555 0.552) 3.239 2.053 ( 2.547 4.228 0.055) 4.936 2.200 ( 0.964 -0.561 1.246) 1.672 2.246 ( 1.428 -1.607 -0.833) 2.306 2.400 ( -0.325 -9.414 0.870) 9.460 2.418 ( 0.751 -10.902 0.041) 10.928 3.188 ( -1.045 12.606 1.841) 12.783 3.266 ( -2.207 10.473 -1.544) 10.814 3.797 ( -0.005 -6.596 0.576) 6.621 3.834 ( -0.877 -7.849 -0.968) 7.957 4.717 ( -1.615 7.328 1.131) 7.589 4.745 ( -1.436 8.468 -0.157) 8.591 4.807 ( 2.285 6.105 0.501) 6.538 4.832 ( 1.670 3.778 -0.236) 4.137 5.056 ( -3.459 8.675 0.941) 9.386 5.076 ( -1.234 12.945 0.296) 13.007 5.197 ( 2.020 7.797 0.846) 8.099 5.206 ( 1.423 7.508 0.891) 7.694 5.452 ( 2.353 -0.364 1.418) 2.771 5.554 ( 2.345 -3.295 -3.302) 5.221 5.865 ( -4.813 -0.671 1.678) 5.141 5.924 ( -2.792 -1.869 -1.070) 3.526 6.363 ( 2.305 1.972 -0.006) 3.033 6.372 ( 2.095 1.901 -0.198) 2.836 6.510 ( 0.350 5.388 4.435) 6.987 6.665 ( -1.576 3.495 -2.599) 4.632 6.841 ( -0.198 -3.539 0.279) 3.556 6.904 ( -0.766 -4.506 -2.857) 5.390 6.997 ( -2.260 -5.234 1.044) 5.796 7.028 ( -2.352 -5.162 -0.724) 5.719 7.309 ( -2.440 2.559 0.687) 3.602 7.334 ( -2.657 0.392 -0.186) 2.692 7.391 ( -0.855 0.068 0.510) 0.998 7.413 ( -0.389 0.836 -0.454) 1.028 7.789 ( 3.625 3.692 0.419) 5.191 7.835 ( 1.759 5.910 -1.615) 6.374 8.111 ( 2.162 -0.736 2.014) 3.045 8.148 ( 2.634 -5.328 0.619) 5.976 8.378 ( -1.265 -1.651 -0.153) 2.085 8.397 ( 1.492 -1.418 -0.197) 2.067 8.445 ( 1.037 -3.181 -0.179) 3.351 8.464 ( 1.145 -5.529 -0.543) 5.672 8.907 ( -0.031 2.894 0.376) 2.918 8.989 ( 1.432 -0.164 -2.788) 3.138 9.066 ( -4.088 -0.365 2.965) 5.063 9.166 ( -0.110 -3.420 -1.628) 3.790 9.633 ( -0.258 2.069 1.118) 2.366 9.678 ( -0.628 2.228 -0.876) 2.475 9.711 ( 0.475 -0.704 1.250) 1.511 9.764 ( -0.377 -0.819 -1.068) 1.398 ======================= Grid point 128 (51/84) ======================= q-point: ( 0.33 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 0.225 3.511 -1.946) 4.021 1.103 ( -0.701 2.625 -2.523) 3.708 1.152 ( -0.609 1.803 -1.050) 2.174 1.167 ( -1.362 1.469 -1.664) 2.605 1.395 ( 1.171 5.708 -0.047) 5.827 1.424 ( 1.722 4.348 -1.459) 4.899 1.433 ( -0.157 3.515 -0.130) 3.521 1.467 ( -0.271 2.816 -1.458) 3.183 1.810 ( -2.270 -2.244 0.396) 3.217 1.837 ( -3.436 -0.619 -0.898) 3.605 2.087 ( 1.803 3.658 0.026) 4.078 2.093 ( 1.472 5.041 -0.107) 5.253 2.233 ( 2.465 -4.928 1.447) 5.697 2.275 ( 1.242 -6.782 -0.309) 6.902 2.399 ( 0.379 -6.217 0.959) 6.302 2.428 ( 0.058 -8.479 -0.284) 8.483 3.169 ( -0.665 11.913 1.226) 11.994 3.216 ( -2.881 10.710 -0.788) 11.118 3.796 ( -0.030 -5.351 0.114) 5.353 3.814 ( -1.049 -6.275 -0.636) 6.393 4.699 ( -0.257 7.705 0.959) 7.769 4.722 ( -1.044 8.319 -0.000) 8.384 4.839 ( 1.215 5.227 0.281) 5.374 4.855 ( 0.594 4.279 0.006) 4.320 5.018 ( -0.227 7.359 1.654) 7.546 5.059 ( -0.759 11.020 0.304) 11.051 5.218 ( -0.000 6.709 0.548) 6.732 5.218 ( 0.087 8.098 0.349) 8.106 5.511 ( 3.669 3.146 0.641) 4.876 5.598 ( 1.552 -1.142 -4.188) 4.610 5.771 ( -3.782 -2.073 3.445) 5.520 5.853 ( -4.446 -2.886 -1.108) 5.415 6.410 ( 2.676 3.343 -0.357) 4.297 6.428 ( 3.145 1.971 -0.521) 3.748 6.518 ( 0.583 4.069 3.850) 5.632 6.619 ( -3.303 2.410 -1.138) 4.244 6.846 ( 0.871 -3.871 0.173) 3.971 6.893 ( -0.373 -4.488 -1.460) 4.734 6.948 ( -2.449 -4.844 -0.153) 5.430 6.975 ( -2.956 -4.640 -0.907) 5.575 7.271 ( -1.375 1.788 0.911) 2.432 7.288 ( -2.085 0.163 0.535) 2.159 7.375 ( -0.511 0.824 -0.056) 0.971 7.397 ( -1.186 1.664 -0.857) 2.215 7.848 ( 2.286 2.988 0.017) 3.762 7.870 ( 1.510 3.144 -0.156) 3.491 8.157 ( 2.595 -1.020 0.141) 2.792 8.196 ( 1.775 -4.428 -0.174) 4.774 8.358 ( -0.248 0.450 0.351) 0.622 8.398 ( -0.992 0.516 -1.085) 1.558 8.494 ( 2.417 -5.027 0.056) 5.578 8.502 ( 3.134 -4.513 -0.065) 5.495 8.892 ( -0.857 2.259 1.614) 2.905 8.981 ( -4.731 0.972 4.536) 6.626 9.038 ( 3.373 -1.601 -3.368) 5.029 9.147 ( -1.883 -3.873 -2.749) 5.109 9.632 ( 0.175 2.673 0.866) 2.815 9.659 ( -1.156 2.959 -0.249) 3.187 9.724 ( 0.789 -0.957 0.523) 1.346 9.753 ( -0.726 -0.521 -0.665) 1.114 ======================= Grid point 129 (52/84) ======================= q-point: (-0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( -0.646 2.939 -2.220) 3.739 1.090 ( 0.646 2.939 -2.220) 3.739 1.149 ( -0.406 1.683 -1.493) 2.286 1.149 ( 0.406 1.683 -1.493) 2.286 1.417 ( -1.075 5.222 0.138) 5.334 1.417 ( 1.075 5.222 0.138) 5.334 1.456 ( -1.037 2.956 -1.474) 3.462 1.456 ( 1.037 2.956 -1.474) 3.462 1.794 ( -0.809 -1.427 -0.275) 1.663 1.794 ( 0.809 -1.427 -0.275) 1.663 2.105 ( -0.140 5.095 -0.223) 5.102 2.105 ( 0.140 5.095 -0.223) 5.102 2.275 ( -1.452 -8.600 0.988) 8.777 2.275 ( 1.452 -8.600 0.988) 8.777 2.416 ( -1.160 -5.501 0.034) 5.622 2.416 ( 1.160 -5.501 0.034) 5.622 3.174 ( -1.347 11.104 0.268) 11.189 3.174 ( 1.347 11.104 0.268) 11.189 3.800 ( -0.465 -5.080 -0.289) 5.109 3.800 ( 0.465 -5.080 -0.289) 5.109 4.705 ( -0.729 7.912 0.465) 7.959 4.705 ( 0.729 7.912 0.465) 7.959 4.855 ( -0.483 5.039 0.286) 5.070 4.855 ( 0.483 5.039 0.286) 5.070 5.037 ( -1.596 8.771 1.032) 8.974 5.037 ( 1.596 8.771 1.032) 8.974 5.215 ( -0.093 6.912 0.187) 6.916 5.215 ( 0.093 6.912 0.187) 6.916 5.578 ( -3.214 2.913 -1.336) 4.538 5.578 ( 3.214 2.913 -1.336) 4.538 5.774 ( -3.452 -3.735 0.865) 5.159 5.774 ( 3.452 -3.735 0.865) 5.159 6.451 ( -1.112 3.814 -0.553) 4.011 6.451 ( 1.112 3.814 -0.553) 4.011 6.552 ( -3.359 1.701 1.444) 4.033 6.552 ( 3.359 1.701 1.444) 4.033 6.874 ( -1.843 -4.073 0.292) 4.480 6.874 ( 1.843 -4.073 0.292) 4.480 6.933 ( -1.145 -4.713 -1.508) 5.079 6.933 ( 1.145 -4.713 -1.508) 5.079 7.263 ( -0.490 0.888 1.019) 1.437 7.263 ( 0.490 0.888 1.019) 1.437 7.377 ( -0.732 1.415 -0.793) 1.780 7.377 ( 0.732 1.415 -0.793) 1.780 7.877 ( -0.756 2.435 0.498) 2.598 7.877 ( 0.756 2.435 0.498) 2.598 8.198 ( -1.406 -2.938 -1.266) 3.494 8.198 ( 1.406 -2.938 -1.266) 3.494 8.373 ( -1.490 1.666 0.060) 2.236 8.373 ( 1.490 1.666 0.060) 2.236 8.528 ( -0.679 -5.085 -0.325) 5.140 8.528 ( 0.679 -5.085 -0.325) 5.140 8.906 ( -2.733 2.034 4.095) 5.327 8.906 ( 2.733 2.034 4.095) 5.327 9.100 ( -3.116 -3.292 -3.515) 5.736 9.100 ( 3.116 -3.292 -3.515) 5.736 9.641 ( -0.766 3.024 0.405) 3.146 9.641 ( 0.766 3.024 0.405) 3.146 9.739 ( -0.812 -0.563 -0.117) 0.995 9.739 ( 0.812 -0.563 -0.117) 0.995 ======================= Grid point 133 (53/84) ======================= q-point: ( 0.00 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 0.000 2.548 -2.298) 3.431 1.170 ( 0.000 1.753 -2.615) 3.149 1.196 ( 0.000 0.197 -0.981) 1.001 1.210 ( 0.000 -0.504 -1.445) 1.530 1.479 ( 0.000 4.480 0.136) 4.482 1.480 ( 0.000 4.946 -0.371) 4.960 1.514 ( 0.000 3.045 -1.510) 3.398 1.527 ( 0.000 1.735 -1.735) 2.454 1.807 ( 0.000 -3.632 0.821) 3.723 1.856 ( 0.000 -6.410 -1.740) 6.642 1.953 ( 0.000 -2.816 2.011) 3.461 2.003 ( 0.000 -5.585 -0.469) 5.604 2.217 ( 0.000 0.853 0.175) 0.871 2.226 ( 0.000 -0.464 -0.434) 0.635 2.255 ( 0.000 -1.653 0.785) 1.830 2.266 ( 0.000 -2.594 0.137) 2.598 3.442 ( 0.000 10.594 0.984) 10.640 3.484 ( 0.000 8.840 -0.865) 8.882 3.634 ( 0.000 -8.434 0.577) 8.454 3.661 ( 0.000 -8.687 -0.576) 8.706 4.807 ( 0.000 2.154 1.216) 2.473 4.835 ( 0.000 -0.154 0.054) 0.164 4.846 ( 0.000 0.598 0.638) 0.874 4.847 ( 0.000 0.746 0.705) 1.027 5.217 ( 0.000 1.732 0.834) 1.922 5.233 ( 0.000 0.361 -0.083) 0.370 5.331 ( 0.000 5.856 0.400) 5.870 5.338 ( 0.000 4.883 0.456) 4.904 5.470 ( 0.000 4.728 0.565) 4.762 5.514 ( 0.000 0.301 -1.333) 1.367 5.917 ( 0.000 0.432 0.246) 0.497 5.929 ( 0.000 -0.702 -0.309) 0.767 6.364 ( 0.000 1.368 1.188) 1.812 6.381 ( 0.000 0.092 0.601) 0.608 6.618 ( 0.000 5.162 1.907) 5.503 6.698 ( 0.000 -1.903 -1.327) 2.320 6.819 ( 0.000 0.511 -0.943) 1.073 6.850 ( 0.000 -2.170 -2.724) 3.483 6.935 ( 0.000 -1.773 0.625) 1.880 6.956 ( 0.000 -3.337 -0.597) 3.390 7.383 ( 0.000 0.243 0.258) 0.355 7.384 ( 0.000 0.929 0.169) 0.944 7.387 ( 0.000 0.108 0.533) 0.544 7.400 ( 0.000 -0.432 -0.104) 0.444 7.874 ( 0.000 6.391 1.020) 6.472 7.927 ( 0.000 3.648 -1.542) 3.960 8.015 ( 0.000 -5.017 1.070) 5.130 8.018 ( 0.000 -3.917 0.496) 3.948 8.354 ( 0.000 -0.494 0.041) 0.496 8.362 ( 0.000 0.640 -0.206) 0.673 8.374 ( 0.000 -2.219 0.149) 2.224 8.394 ( 0.000 -2.101 -0.494) 2.158 8.969 ( 0.000 2.270 -0.771) 2.398 8.988 ( 0.000 0.187 -1.794) 1.804 9.105 ( 0.000 0.249 1.006) 1.037 9.119 ( 0.000 -1.235 0.187) 1.249 9.657 ( 0.000 0.434 1.200) 1.276 9.668 ( 0.000 -0.837 1.029) 1.326 9.730 ( 0.000 0.755 -0.648) 0.995 9.745 ( 0.000 -0.926 -0.970) 1.341 ======================= Grid point 134 (54/84) ======================= q-point: ( 0.17 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( -0.400 2.499 -2.291) 3.414 1.164 ( -0.511 1.744 -2.544) 3.126 1.187 ( -0.857 0.204 -1.118) 1.423 1.201 ( -0.898 -0.465 -1.531) 1.835 1.473 ( 0.007 3.958 0.004) 3.958 1.495 ( 0.838 3.664 -0.537) 3.796 1.512 ( -0.357 2.846 -1.514) 3.244 1.522 ( -0.317 1.793 -1.645) 2.454 1.792 ( -1.006 -1.140 1.276) 1.985 1.861 ( -0.343 -3.014 -2.317) 3.818 1.953 ( 0.466 -6.227 2.369) 6.679 2.007 ( 0.274 -7.581 -0.430) 7.598 2.214 ( 0.074 2.075 0.403) 2.115 2.231 ( 0.069 0.751 -0.510) 0.910 2.270 ( 1.466 -3.067 0.621) 3.456 2.276 ( 0.994 -2.917 0.191) 3.088 3.434 ( -0.762 11.061 0.894) 11.124 3.470 ( -1.360 9.441 -0.680) 9.562 3.637 ( 0.218 -8.794 0.431) 8.807 3.657 ( -0.360 -8.878 -0.430) 8.896 4.801 ( -0.480 2.738 1.222) 3.037 4.829 ( -0.642 1.473 0.152) 1.614 4.847 ( 0.378 -0.931 0.668) 1.206 4.854 ( 0.404 -0.409 0.382) 0.690 5.187 ( -1.707 4.408 1.581) 4.985 5.238 ( 0.395 0.271 -0.640) 0.800 5.324 ( -0.429 5.536 1.159) 5.672 5.352 ( 0.643 3.613 -0.056) 3.670 5.515 ( 4.084 4.186 0.128) 5.850 5.546 ( 2.996 0.797 -1.287) 3.357 5.868 ( -4.847 0.820 0.298) 4.925 5.891 ( -3.951 -1.344 -0.778) 4.246 6.390 ( 2.643 1.092 1.259) 3.125 6.401 ( 2.071 0.336 0.875) 2.273 6.612 ( -0.743 4.521 1.876) 4.951 6.682 ( -1.838 -1.724 -1.021) 2.719 6.811 ( -0.592 0.454 -1.130) 1.354 6.841 ( -0.744 -2.108 -2.765) 3.556 6.917 ( -1.744 -1.653 0.681) 2.498 6.938 ( -1.832 -3.194 -0.485) 3.713 7.349 ( -2.553 1.226 0.475) 2.871 7.359 ( -1.837 2.278 0.037) 2.927 7.377 ( -1.320 -1.143 0.731) 1.893 7.403 ( -0.396 -1.611 -0.416) 1.711 7.899 ( 2.378 6.232 0.807) 6.719 7.946 ( 1.674 4.204 -1.407) 4.738 8.038 ( 2.199 -4.793 0.928) 5.354 8.049 ( 2.705 -4.509 0.541) 5.286 8.358 ( 0.457 -0.033 0.263) 0.529 8.375 ( 0.873 -1.410 -0.436) 1.715 8.391 ( 2.308 -0.611 0.213) 2.397 8.406 ( 1.256 -1.460 -0.296) 1.949 8.962 ( -0.751 2.205 -1.079) 2.567 8.989 ( 0.265 -0.358 -2.079) 2.126 9.076 ( -2.598 1.203 1.639) 3.299 9.110 ( -1.224 -2.095 0.018) 2.426 9.660 ( 0.348 0.739 1.088) 1.361 9.676 ( 0.775 -0.988 0.792) 1.485 9.723 ( -0.699 0.954 -0.442) 1.262 9.743 ( -0.326 -1.061 -0.858) 1.403 ======================= Grid point 135 (55/84) ======================= q-point: ( 0.33 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( -0.207 2.310 -2.286) 3.256 1.153 ( -0.592 1.888 -2.340) 3.065 1.170 ( -0.675 0.082 -1.505) 1.651 1.181 ( -1.070 -0.265 -1.729) 2.050 1.478 ( 0.439 2.668 -0.560) 2.761 1.500 ( -0.726 2.408 -1.484) 2.920 1.507 ( 0.470 1.577 -0.975) 1.913 1.519 ( -0.130 1.508 -1.522) 2.147 1.782 ( 0.078 3.139 1.385) 3.432 1.834 ( -2.183 2.791 -1.036) 3.692 1.976 ( 1.637 -11.561 1.425) 11.763 2.009 ( -0.076 -10.937 -0.015) 10.938 2.221 ( 0.518 3.515 0.345) 3.570 2.230 ( -0.072 2.524 -0.069) 2.526 2.297 ( 1.171 -3.956 0.279) 4.135 2.299 ( 1.218 -4.143 0.275) 4.327 3.419 ( -0.658 11.922 0.646) 11.957 3.440 ( -1.692 10.867 -0.225) 11.000 3.641 ( 0.155 -9.427 0.177) 9.430 3.649 ( -0.402 -9.339 -0.160) 9.349 4.795 ( -0.028 3.313 1.056) 3.477 4.814 ( -0.857 2.514 0.372) 2.682 4.855 ( 0.428 -2.138 0.465) 2.230 4.860 ( 0.217 -1.719 0.280) 1.755 5.184 ( 1.691 7.045 1.977) 7.510 5.255 ( 1.258 2.847 -1.192) 3.333 5.310 ( -1.181 4.096 1.469) 4.509 5.347 ( -1.271 2.592 -0.457) 2.923 5.595 ( 4.089 3.212 -0.202) 5.203 5.609 ( 3.649 1.256 -1.069) 4.004 5.764 ( -5.514 0.988 0.672) 5.642 5.798 ( -5.498 -2.300 -1.008) 6.045 6.453 ( 3.507 0.904 1.181) 3.809 6.455 ( 4.051 0.705 0.911) 4.212 6.586 ( -2.226 2.661 1.700) 3.864 6.628 ( -3.904 -1.237 -0.258) 4.103 6.808 ( 0.494 0.110 -1.251) 1.349 6.833 ( 0.076 -1.913 -2.366) 3.043 6.877 ( -2.301 -1.403 0.174) 2.700 6.896 ( -2.491 -2.763 -0.658) 3.778 7.310 ( -1.332 2.041 0.799) 2.565 7.325 ( -1.653 3.031 0.171) 3.457 7.356 ( -0.542 -2.053 0.582) 2.202 7.385 ( -1.395 -2.290 -0.599) 2.748 7.945 ( 2.170 6.138 0.438) 6.525 7.973 ( 0.887 5.477 -0.598) 5.581 8.079 ( 1.851 -5.315 0.418) 5.644 8.094 ( 1.606 -5.453 0.318) 5.693 8.378 ( 1.774 1.044 0.361) 2.090 8.400 ( 1.694 -0.874 -0.677) 2.023 8.428 ( 1.274 -0.704 0.520) 1.546 8.442 ( 2.049 -1.655 -0.209) 2.642 8.948 ( -0.363 2.896 -0.597) 2.979 8.999 ( 0.507 -1.642 -2.287) 2.860 9.021 ( -2.808 1.959 1.881) 3.907 9.075 ( -2.343 -3.094 -0.518) 3.915 9.670 ( 0.753 1.266 0.753) 1.654 9.693 ( 0.817 -0.617 0.084) 1.028 9.708 ( -0.721 0.766 0.245) 1.080 9.733 ( -0.732 -1.278 -0.507) 1.557 ======================= Grid point 136 (56/84) ======================= q-point: (-0.50 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( -0.279 2.077 -2.244) 3.070 1.145 ( 0.279 2.077 -2.244) 3.070 1.167 ( -0.333 -0.042 -1.800) 1.831 1.167 ( 0.333 -0.042 -1.800) 1.831 1.488 ( -0.593 2.159 -1.146) 2.516 1.488 ( 0.593 2.159 -1.146) 2.516 1.515 ( -0.342 0.869 -1.464) 1.736 1.515 ( 0.342 0.869 -1.464) 1.736 1.797 ( -1.499 4.853 0.579) 5.112 1.797 ( 1.499 4.853 0.579) 5.112 2.001 ( -0.898 -12.715 0.611) 12.762 2.001 ( 0.898 -12.715 0.611) 12.762 2.228 ( -0.210 3.654 0.214) 3.667 2.228 ( 0.210 3.654 0.214) 3.667 2.310 ( -0.111 -4.483 0.245) 4.491 2.310 ( 0.111 -4.483 0.245) 4.491 3.417 ( -0.578 12.013 0.271) 12.030 3.417 ( 0.578 12.013 0.271) 12.030 3.644 ( -0.207 -9.660 0.015) 9.662 3.644 ( 0.207 -9.660 0.015) 9.662 4.800 ( -0.573 3.203 0.711) 3.331 4.800 ( 0.573 3.203 0.711) 3.331 4.861 ( -0.156 -2.404 0.348) 2.434 4.861 ( 0.156 -2.404 0.348) 2.434 5.239 ( -3.363 8.067 0.927) 8.789 5.239 ( 3.363 8.067 0.927) 8.789 5.313 ( -1.919 1.135 -0.244) 2.243 5.313 ( 1.919 1.135 -0.244) 2.243 5.655 ( -1.570 3.459 -0.853) 3.894 5.655 ( 1.570 3.459 -0.853) 3.894 5.710 ( -2.542 -2.460 0.304) 3.550 5.710 ( 2.542 -2.460 0.304) 3.550 6.514 ( -1.410 2.418 0.402) 2.828 6.514 ( 1.410 2.418 0.402) 2.828 6.553 ( -2.420 -1.253 1.338) 3.035 6.553 ( 2.420 -1.253 1.338) 3.035 6.830 ( -1.494 -0.223 -0.698) 1.664 6.830 ( 1.494 -0.223 -0.698) 1.664 6.857 ( -1.256 -2.638 -1.482) 3.276 6.857 ( 1.256 -2.638 -1.482) 3.276 7.303 ( -0.563 2.779 0.659) 2.911 7.303 ( 0.563 2.779 0.659) 2.911 7.361 ( -0.973 -2.367 -0.115) 2.562 7.361 ( 0.973 -2.367 -0.115) 2.562 7.973 ( -0.800 6.193 0.207) 6.248 7.973 ( 0.800 6.193 0.207) 6.248 8.102 ( -0.569 -5.872 0.004) 5.900 8.102 ( 0.569 -5.872 0.004) 5.900 8.411 ( -1.087 1.739 -0.026) 2.051 8.411 ( 1.087 1.739 -0.026) 2.051 8.451 ( -1.034 -2.566 -0.012) 2.767 8.451 ( 1.034 -2.566 -0.012) 2.767 8.963 ( -2.070 3.270 0.982) 3.993 8.963 ( 2.070 3.270 0.982) 3.993 9.032 ( -2.094 -3.340 -1.640) 4.269 9.032 ( 2.094 -3.340 -1.640) 4.269 9.686 ( -0.917 1.606 0.231) 1.864 9.686 ( 0.917 1.606 0.231) 1.864 9.716 ( -0.982 -1.403 0.070) 1.714 9.716 ( 0.982 -1.403 0.070) 1.714 ======================= Grid point 182 (57/84) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 0.000 0.000 -11.879) 11.879 0.543 ( 0.000 0.000 11.879) 11.879 0.563 ( 0.000 0.000 -12.372) 12.372 0.563 ( 0.000 0.000 12.372) 12.372 1.044 ( 0.000 0.000 -15.035) 15.035 1.044 ( 0.000 0.000 15.035) 15.035 1.155 ( 0.000 0.000 -0.828) 0.828 1.155 ( 0.000 0.000 0.828) 0.828 1.237 ( 0.000 0.000 -0.328) 0.328 1.237 ( 0.000 0.000 0.328) 0.328 1.487 ( 0.000 0.000 -11.416) 11.416 1.487 ( 0.000 0.000 11.416) 11.416 1.667 ( 0.000 0.000 -0.291) 0.291 1.667 ( 0.000 0.000 0.291) 0.291 2.169 ( 0.000 0.000 -0.433) 0.433 2.169 ( 0.000 0.000 0.433) 0.433 2.287 ( 0.000 0.000 -1.006) 1.006 2.287 ( 0.000 0.000 1.006) 1.006 2.479 ( 0.000 0.000 -0.546) 0.546 2.479 ( 0.000 0.000 0.546) 0.546 3.008 ( 0.000 0.000 -4.595) 4.595 3.008 ( 0.000 0.000 4.595) 4.595 4.500 ( 0.000 0.000 -1.904) 1.904 4.500 ( 0.000 0.000 1.904) 1.904 4.859 ( 0.000 0.000 -5.413) 5.413 4.859 ( 0.000 0.000 5.413) 5.413 5.060 ( 0.000 0.000 -7.667) 7.667 5.060 ( 0.000 0.000 7.667) 7.667 5.398 ( 0.000 0.000 -1.484) 1.484 5.398 ( 0.000 0.000 1.484) 1.484 5.641 ( 0.000 0.000 -3.310) 3.310 5.641 ( 0.000 0.000 3.310) 3.310 5.918 ( 0.000 0.000 -1.450) 1.450 5.918 ( 0.000 0.000 1.450) 1.450 5.940 ( 0.000 0.000 -2.455) 2.455 5.940 ( 0.000 0.000 2.455) 2.455 6.064 ( 0.000 0.000 -6.125) 6.125 6.064 ( 0.000 0.000 6.125) 6.125 6.626 ( 0.000 0.000 -5.109) 5.109 6.626 ( 0.000 0.000 5.109) 5.109 7.084 ( 0.000 0.000 -0.911) 0.911 7.084 ( 0.000 0.000 0.911) 0.911 7.414 ( 0.000 0.000 -1.066) 1.066 7.414 ( 0.000 0.000 1.066) 1.066 7.772 ( 0.000 0.000 -1.243) 1.243 7.772 ( 0.000 0.000 1.243) 1.243 8.005 ( 0.000 0.000 -6.258) 6.258 8.005 ( 0.000 0.000 6.258) 6.258 8.201 ( 0.000 0.000 -9.455) 9.455 8.201 ( 0.000 0.000 9.455) 9.455 8.903 ( 0.000 0.000 -4.206) 4.206 8.903 ( 0.000 0.000 4.206) 4.206 9.241 ( 0.000 0.000 -6.147) 6.147 9.241 ( 0.000 0.000 6.147) 6.147 9.613 ( 0.000 0.000 -0.289) 0.289 9.613 ( 0.000 0.000 0.289) 0.289 9.798 ( 0.000 0.000 -3.071) 3.071 9.798 ( 0.000 0.000 3.071) 3.071 10.171 ( 0.000 0.000 -1.016) 1.016 10.171 ( 0.000 0.000 1.016) 1.016 ======================= Grid point 184 (58/84) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 0.301 0.000 -10.793) 10.798 0.540 ( 0.301 0.000 10.793) 10.798 0.669 ( 11.323 0.000 -8.242) 14.005 0.669 ( 11.323 0.000 8.242) 14.005 1.045 ( -0.745 0.000 -9.389) 9.419 1.045 ( -0.745 0.000 9.389) 9.419 1.146 ( -1.066 0.000 -0.666) 1.257 1.146 ( -1.066 0.000 0.666) 1.257 1.258 ( 2.650 0.000 -1.654) 3.124 1.258 ( 2.650 0.000 1.654) 3.124 1.538 ( 4.750 0.000 -12.225) 13.115 1.538 ( 4.750 0.000 12.225) 13.115 1.690 ( 2.545 0.000 -0.205) 2.553 1.690 ( 2.545 0.000 0.205) 2.553 2.101 ( -5.122 0.000 -3.284) 6.085 2.101 ( -5.122 0.000 3.284) 6.085 2.259 ( -2.927 0.000 -0.903) 3.063 2.259 ( -2.927 0.000 0.903) 3.063 2.517 ( 2.202 0.000 -6.929) 7.271 2.517 ( 2.202 0.000 6.929) 7.271 2.994 ( -0.671 0.000 -3.564) 3.627 2.994 ( -0.671 0.000 3.564) 3.627 4.442 ( -5.841 0.000 -1.633) 6.065 4.442 ( -5.841 0.000 1.633) 6.065 4.904 ( 4.684 0.000 -4.865) 6.754 4.904 ( 4.684 0.000 4.865) 6.754 5.029 ( -1.004 0.000 -3.583) 3.721 5.029 ( -1.004 0.000 3.583) 3.721 5.370 ( -2.683 0.000 -0.934) 2.841 5.370 ( -2.683 0.000 0.934) 2.841 5.601 ( -4.320 0.000 -2.358) 4.922 5.601 ( -4.320 0.000 2.358) 4.922 5.867 ( -2.733 0.000 -0.505) 2.779 5.867 ( -2.733 0.000 0.505) 2.779 5.987 ( 2.513 0.000 -0.530) 2.568 5.987 ( 2.513 0.000 0.530) 2.568 6.257 ( 12.612 0.000 -3.596) 13.115 6.257 ( 12.612 0.000 3.596) 13.115 6.687 ( 6.331 0.000 -2.145) 6.684 6.687 ( 6.331 0.000 2.145) 6.684 7.112 ( 2.817 0.000 -0.660) 2.893 7.112 ( 2.817 0.000 0.660) 2.893 7.400 ( -1.435 0.000 -0.994) 1.746 7.400 ( -1.435 0.000 0.994) 1.746 7.775 ( 0.120 0.000 -1.598) 1.602 7.775 ( 0.120 0.000 1.598) 1.602 8.042 ( 2.210 0.000 -3.324) 3.991 8.042 ( 2.210 0.000 3.324) 3.991 8.275 ( 8.500 0.000 -7.638) 11.427 8.275 ( 8.500 0.000 7.638) 11.427 8.908 ( -0.024 0.000 -3.413) 3.413 8.908 ( -0.024 0.000 3.413) 3.413 9.250 ( 0.916 0.000 -5.913) 5.983 9.250 ( 0.916 0.000 5.913) 5.983 9.608 ( -0.525 0.000 -0.675) 0.855 9.608 ( -0.525 0.000 0.675) 0.855 9.783 ( -1.314 0.000 -3.037) 3.309 9.783 ( -1.314 0.000 3.037) 3.309 10.077 ( -8.543 0.000 -3.051) 9.072 10.077 ( -8.543 0.000 3.051) 9.072 ======================= Grid point 186 (59/84) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 7.703 0.000 -8.427) 11.417 0.623 ( 7.703 0.000 8.427) 11.417 0.882 ( 10.291 0.000 -3.778) 10.963 0.882 ( 10.291 0.000 3.778) 10.963 0.989 ( -5.383 0.000 -5.994) 8.056 0.989 ( -5.383 0.000 5.994) 8.056 1.112 ( -2.688 0.000 -0.105) 2.690 1.112 ( -2.688 0.000 0.105) 2.690 1.341 ( 5.693 0.000 -2.964) 6.418 1.341 ( 5.693 0.000 2.964) 6.418 1.584 ( -1.714 0.000 -7.029) 7.235 1.584 ( -1.714 0.000 7.029) 7.235 1.756 ( 4.103 0.000 -0.040) 4.104 1.756 ( 4.103 0.000 0.040) 4.104 2.085 ( 5.080 0.000 -3.385) 6.104 2.085 ( 5.080 0.000 3.385) 6.104 2.187 ( -4.243 0.000 -0.594) 4.284 2.187 ( -4.243 0.000 0.594) 4.284 2.503 ( -4.083 0.000 -5.485) 6.838 2.503 ( -4.083 0.000 5.485) 6.838 3.004 ( 1.600 0.000 -1.894) 2.480 3.004 ( 1.600 0.000 1.894) 2.480 4.319 ( -6.196 0.000 -0.698) 6.235 4.319 ( -6.196 0.000 0.698) 6.235 5.019 ( 6.930 0.000 -3.268) 7.662 5.019 ( 6.930 0.000 3.268) 7.662 5.040 ( 1.532 0.000 -1.891) 2.434 5.040 ( 1.532 0.000 1.891) 2.434 5.313 ( -3.042 0.000 -0.423) 3.072 5.313 ( -3.042 0.000 0.423) 3.072 5.490 ( -6.864 0.000 -0.662) 6.896 5.490 ( -6.864 0.000 0.662) 6.896 5.831 ( -1.152 0.000 -0.411) 1.223 5.831 ( -1.152 0.000 0.411) 1.223 6.022 ( 1.271 0.000 -0.049) 1.272 6.022 ( 1.271 0.000 0.049) 1.272 6.402 ( 3.954 0.000 -2.337) 4.593 6.402 ( 3.954 0.000 2.337) 4.593 6.808 ( 4.992 0.000 -1.299) 5.158 6.808 ( 4.992 0.000 1.299) 5.158 7.178 ( 3.922 0.000 -0.148) 3.925 7.178 ( 3.922 0.000 0.148) 3.925 7.362 ( -2.575 0.000 -0.747) 2.681 7.362 ( -2.575 0.000 0.747) 2.681 7.772 ( -0.342 0.000 -1.463) 1.502 7.772 ( -0.342 0.000 1.463) 1.502 8.061 ( 0.237 0.000 -4.481) 4.488 8.061 ( 0.237 0.000 4.481) 4.488 8.483 ( 12.304 0.000 -7.563) 14.442 8.483 ( 12.304 0.000 7.563) 14.442 8.873 ( -4.351 0.000 -1.787) 4.703 8.873 ( -4.351 0.000 1.787) 4.703 9.271 ( 1.165 0.000 -4.002) 4.168 9.271 ( 1.165 0.000 4.002) 4.168 9.597 ( -0.551 0.000 -1.181) 1.304 9.597 ( -0.551 0.000 1.181) 1.304 9.764 ( -0.358 0.000 -3.010) 3.032 9.764 ( -0.358 0.000 3.010) 3.032 9.917 ( -7.478 0.000 -4.451) 8.702 9.917 ( -7.478 0.000 4.451) 8.702 ======================= Grid point 188 (60/84) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 0.000 0.000 0.000) 0.000 0.744 ( 0.000 0.000 0.000) 0.000 0.894 ( -0.000 0.000 -0.000) 0.000 0.894 ( 0.000 0.000 0.000) 0.000 1.016 ( -0.000 0.000 0.000) 0.000 1.016 ( 0.000 0.000 0.000) 0.000 1.051 ( -0.000 0.000 -0.000) 0.000 1.051 ( 0.000 0.000 0.000) 0.000 1.422 ( 0.000 0.000 -0.000) 0.000 1.422 ( 0.000 0.000 0.000) 0.000 1.528 ( 0.000 0.000 -0.000) 0.000 1.528 ( 0.000 0.000 0.000) 0.000 1.806 ( 0.000 0.000 0.000) 0.000 1.806 ( 0.000 0.000 0.000) 0.000 2.137 ( 0.000 0.000 0.000) 0.000 2.137 ( 0.000 0.000 0.000) 0.000 2.188 ( 0.000 0.000 0.000) 0.000 2.188 ( 0.000 0.000 0.000) 0.000 2.425 ( -0.000 0.000 0.000) 0.000 2.425 ( 0.000 0.000 0.000) 0.000 3.026 ( 0.000 0.000 -0.000) 0.000 3.026 ( 0.000 0.000 0.000) 0.000 4.254 ( 0.000 0.000 -0.000) 0.000 4.254 ( 0.000 0.000 0.000) 0.000 5.059 ( 0.000 0.000 0.000) 0.000 5.059 ( 0.000 0.000 0.000) 0.000 5.105 ( -0.000 0.000 -0.000) 0.000 5.105 ( 0.000 0.000 0.000) 0.000 5.280 ( 0.000 0.000 0.000) 0.000 5.280 ( 0.000 0.000 0.000) 0.000 5.404 ( 0.000 0.000 0.000) 0.000 5.404 ( 0.000 0.000 0.000) 0.000 5.821 ( 0.000 0.000 0.000) 0.000 5.821 ( 0.000 0.000 0.000) 0.000 6.034 ( 0.000 0.000 0.000) 0.000 6.034 ( 0.000 0.000 0.000) 0.000 6.436 ( 0.000 0.000 0.000) 0.000 6.436 ( 0.000 0.000 0.000) 0.000 6.853 ( 0.000 0.000 -0.000) 0.000 6.853 ( 0.000 0.000 0.000) 0.000 7.228 ( 0.000 0.000 0.000) 0.000 7.228 ( 0.000 0.000 0.000) 0.000 7.325 ( 0.000 0.000 0.000) 0.000 7.325 ( 0.000 0.000 0.000) 0.000 7.768 ( 0.000 0.000 0.000) 0.000 7.768 ( 0.000 0.000 0.000) 0.000 8.062 ( 0.000 0.000 0.000) 0.000 8.062 ( 0.000 0.000 0.000) 0.000 8.655 ( -0.000 0.000 -0.000) 0.000 8.655 ( -0.000 0.000 0.000) 0.000 8.778 ( 0.000 0.000 0.000) 0.000 8.778 ( 0.000 0.000 0.000) 0.000 9.283 ( 0.000 0.000 0.000) 0.000 9.283 ( 0.000 0.000 0.000) 0.000 9.591 ( 0.000 0.000 0.000) 0.000 9.591 ( 0.000 0.000 0.000) 0.000 9.770 ( 0.000 0.000 -0.000) 0.000 9.770 ( 0.000 0.000 0.000) 0.000 9.835 ( 0.000 0.000 -0.000) 0.000 9.835 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 196 (61/84) ======================= q-point: ( 0.00 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( 0.000 6.002 -4.576) 7.547 0.508 ( 0.000 6.002 4.576) 7.547 0.806 ( 0.000 12.651 -4.254) 13.347 0.806 ( 0.000 12.651 4.254) 13.347 1.037 ( 0.000 4.525 -6.668) 8.058 1.037 ( 0.000 4.525 6.668) 8.058 1.228 ( 0.000 1.135 -0.298) 1.174 1.228 ( 0.000 1.135 0.298) 1.174 1.273 ( 0.000 6.761 -0.068) 6.762 1.273 ( 0.000 6.761 0.068) 6.762 1.454 ( 0.000 -0.323 -7.376) 7.383 1.454 ( 0.000 -0.323 7.376) 7.383 1.849 ( 0.000 11.425 -5.611) 12.729 1.849 ( 0.000 11.425 5.611) 12.729 2.126 ( 0.000 1.001 -5.177) 5.273 2.126 ( 0.000 1.001 5.177) 5.273 2.361 ( 0.000 8.883 -0.516) 8.898 2.361 ( 0.000 8.883 0.516) 8.898 2.538 ( 0.000 8.717 -0.641) 8.740 2.538 ( 0.000 8.717 0.641) 8.740 3.085 ( 0.000 12.667 -2.023) 12.827 3.085 ( 0.000 12.667 2.023) 12.827 4.493 ( 0.000 -0.591 -1.592) 1.698 4.493 ( 0.000 -0.591 1.592) 1.698 4.883 ( 0.000 -2.706 -3.661) 4.552 4.883 ( 0.000 -2.706 3.661) 4.552 5.363 ( 0.000 -2.817 -0.735) 2.912 5.363 ( 0.000 -2.817 0.735) 2.912 5.703 ( 0.000 7.397 -4.113) 8.463 5.703 ( 0.000 7.397 4.113) 8.463 5.802 ( 0.000 22.392 -8.938) 24.110 5.802 ( 0.000 22.392 8.938) 24.110 6.032 ( 0.000 11.792 -5.724) 13.108 6.032 ( 0.000 11.792 5.724) 13.108 6.088 ( 0.000 13.051 -1.265) 13.112 6.088 ( 0.000 13.051 1.265) 13.112 6.175 ( 0.000 13.736 -7.199) 15.508 6.175 ( 0.000 13.736 7.199) 15.508 6.735 ( 0.000 20.114 -9.622) 22.297 6.735 ( 0.000 20.114 9.622) 22.297 7.141 ( 0.000 4.944 -1.249) 5.100 7.141 ( 0.000 4.944 1.249) 5.100 7.391 ( 0.000 -2.165 -2.045) 2.978 7.391 ( 0.000 -2.165 2.045) 2.978 7.754 ( 0.000 -1.653 -1.332) 2.123 7.754 ( 0.000 -1.653 1.332) 2.123 7.958 ( 0.000 -4.337 -5.873) 7.301 7.958 ( 0.000 -4.337 5.873) 7.301 8.229 ( 0.000 2.658 -8.867) 9.257 8.229 ( 0.000 2.658 8.867) 9.257 8.896 ( 0.000 -0.782 -3.947) 4.024 8.896 ( 0.000 -0.782 3.947) 4.024 9.201 ( 0.000 -3.718 -6.315) 7.328 9.201 ( 0.000 -3.718 6.315) 7.328 9.579 ( 0.000 -3.265 -0.034) 3.266 9.579 ( 0.000 -3.265 0.034) 3.266 9.776 ( 0.000 -1.907 -2.616) 3.237 9.776 ( 0.000 -1.907 2.616) 3.237 10.016 ( 0.000 -12.783 -3.181) 13.173 10.016 ( 0.000 -12.783 3.181) 13.173 ======================= Grid point 198 (62/84) ======================= q-point: ( 0.17 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 0.499 4.559 -7.106) 8.458 0.491 ( 0.499 4.559 7.106) 8.458 0.856 ( 4.408 7.643 -7.507) 11.584 0.856 ( 4.408 7.643 7.507) 11.584 1.073 ( 2.510 7.169 -2.042) 7.866 1.073 ( 2.510 7.169 2.042) 7.866 1.238 ( -0.175 3.152 -1.211) 3.381 1.238 ( -0.175 3.152 1.211) 3.381 1.269 ( 1.115 4.990 -0.543) 5.142 1.269 ( 1.115 4.990 0.543) 5.142 1.461 ( 0.446 -2.741 -5.980) 6.593 1.461 ( 0.446 -2.741 5.980) 6.593 1.862 ( 0.637 8.978 -3.722) 9.740 1.862 ( 0.637 8.978 3.722) 9.740 2.144 ( 2.801 6.368 -4.657) 8.371 2.144 ( 2.801 6.368 4.657) 8.371 2.370 ( 0.616 10.675 -0.438) 10.701 2.370 ( 0.616 10.675 0.438) 10.701 2.539 ( -0.215 6.756 -2.184) 7.104 2.539 ( -0.215 6.756 2.184) 7.104 3.096 ( 1.183 12.715 -2.087) 12.939 3.096 ( 1.183 12.715 2.087) 12.939 4.436 ( -5.579 -0.248 -1.307) 5.736 4.436 ( -5.579 -0.248 1.307) 5.736 4.909 ( 2.541 -2.645 -3.428) 5.020 4.909 ( 2.541 -2.645 3.428) 5.020 5.329 ( -3.509 -3.011 -0.704) 4.677 5.329 ( -3.509 -3.011 0.704) 4.677 5.594 ( -9.841 26.123 -2.528) 28.029 5.594 ( -9.841 26.123 2.528) 28.029 5.721 ( -3.920 11.341 -2.644) 12.288 5.721 ( -3.920 11.341 2.644) 12.288 5.967 ( -2.895 10.059 -1.212) 10.537 5.967 ( -2.895 10.059 1.212) 10.537 6.118 ( 1.514 12.434 -1.337) 12.597 6.118 ( 1.514 12.434 1.337) 12.597 6.299 ( 6.768 3.369 -4.203) 8.650 6.299 ( 6.768 3.369 4.203) 8.650 6.804 ( 5.554 16.069 -8.839) 19.163 6.804 ( 5.554 16.069 8.839) 19.163 7.159 ( 1.799 3.883 -1.129) 4.426 7.159 ( 1.799 3.883 1.129) 4.426 7.379 ( -1.167 -2.129 -1.550) 2.880 7.379 ( -1.167 -2.129 1.550) 2.880 7.752 ( -0.374 -2.132 -1.329) 2.539 7.752 ( -0.374 -2.132 1.329) 2.539 8.010 ( 3.843 -2.926 -2.442) 5.413 8.010 ( 3.843 -2.926 2.442) 5.413 8.294 ( 7.327 1.894 -7.819) 10.881 8.294 ( 7.327 1.894 7.819) 10.881 8.895 ( -0.575 -1.326 -3.232) 3.541 8.895 ( -0.575 -1.326 3.232) 3.541 9.209 ( 0.911 -3.700 -5.861) 6.991 9.209 ( 0.911 -3.700 5.861) 6.991 9.570 ( -1.046 -3.749 -0.719) 3.958 9.570 ( -1.046 -3.749 0.719) 3.958 9.758 ( -1.707 -2.403 -2.316) 3.749 9.758 ( -1.707 -2.403 2.316) 3.749 9.956 ( -5.530 -10.021 -4.892) 12.447 9.956 ( -5.530 -10.021 4.892) 12.447 ======================= Grid point 200 (63/84) ======================= q-point: ( 0.33 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 118 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 7.569 1.004 -6.204) 9.838 0.575 ( 7.569 1.004 6.204) 9.838 0.915 ( 0.408 0.436 -7.092) 7.117 0.915 ( 0.408 0.436 7.092) 7.117 1.106 ( 1.608 10.672 -2.900) 11.175 1.106 ( 1.608 10.672 2.900) 11.175 1.211 ( -1.634 5.772 -1.631) 6.217 1.211 ( -1.634 5.772 1.631) 6.217 1.328 ( 3.975 1.846 -0.951) 4.485 1.328 ( 3.975 1.846 0.951) 4.485 1.451 ( -1.872 -6.169 -3.362) 7.270 1.451 ( -1.872 -6.169 3.362) 7.270 1.869 ( 0.859 7.586 -0.287) 7.640 1.869 ( 0.859 7.586 0.287) 7.640 2.231 ( 4.748 8.377 -4.088) 10.461 2.231 ( 4.748 8.377 4.088) 10.461 2.376 ( 0.937 16.180 -0.869) 16.230 2.376 ( 0.937 16.180 0.869) 16.230 2.518 ( -2.343 5.968 -3.724) 7.415 2.518 ( -2.343 5.968 3.724) 7.415 3.127 ( 1.929 12.644 -1.724) 12.906 3.127 ( 1.929 12.644 1.724) 12.906 4.320 ( -5.798 0.531 -0.527) 5.846 4.320 ( -5.798 0.531 0.527) 5.846 4.967 ( 3.458 -2.291 -2.632) 4.913 4.967 ( 3.458 -2.291 2.632) 4.913 5.248 ( -4.583 -3.093 -0.595) 5.561 5.248 ( -4.583 -3.093 0.595) 5.561 5.474 ( -2.787 25.844 -0.889) 26.009 5.474 ( -2.787 25.844 0.889) 26.009 5.645 ( -4.068 9.899 -1.041) 10.753 5.645 ( -4.068 9.899 1.041) 10.753 5.931 ( -1.167 10.543 -1.042) 10.659 5.931 ( -1.167 10.543 1.042) 10.659 6.139 ( 0.724 10.146 -0.217) 10.175 6.139 ( 0.724 10.146 0.217) 10.175 6.387 ( 3.072 0.684 -1.350) 3.424 6.387 ( 3.072 0.684 1.350) 3.424 6.884 ( 2.616 8.985 -4.303) 10.300 6.884 ( 2.616 8.985 4.303) 10.300 7.200 ( 2.304 1.460 -0.483) 2.770 7.200 ( 2.304 1.460 0.483) 2.770 7.352 ( -1.509 -1.171 -0.985) 2.149 7.352 ( -1.509 -1.171 0.985) 2.149 7.738 ( -0.934 -3.185 -0.840) 3.424 7.738 ( -0.934 -3.185 0.840) 3.424 8.058 ( 1.425 -0.244 -3.828) 4.092 8.058 ( 1.425 -0.244 3.828) 4.092 8.478 ( 11.018 -0.496 -6.922) 13.022 8.478 ( 11.018 -0.496 6.922) 13.022 8.854 ( -4.248 -1.793 -2.004) 5.027 8.854 ( -4.248 -1.793 2.004) 5.027 9.232 ( 1.285 -3.592 -3.733) 5.337 9.232 ( 1.285 -3.592 3.733) 5.337 9.540 ( -1.929 -5.655 -1.190) 6.092 9.540 ( -1.929 -5.655 1.190) 6.092 9.729 ( -0.964 -3.321 -1.661) 3.836 9.729 ( -0.964 -3.321 1.661) 3.836 9.854 ( -4.530 -4.950 -3.997) 7.810 9.854 ( -4.530 -4.950 3.997) 7.810 ======================= Grid point 202 (64/84) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 0.000 -1.083 0.000) 1.083 0.679 ( 0.000 -1.083 0.000) 1.083 0.889 ( -0.000 0.999 0.000) 0.999 0.889 ( 0.000 0.999 0.000) 0.999 1.132 ( 0.000 8.263 -0.000) 8.263 1.132 ( 0.000 8.263 0.000) 8.263 1.192 ( 0.000 7.945 -0.000) 7.945 1.192 ( 0.000 7.945 0.000) 7.945 1.391 ( 0.000 -0.211 -0.000) 0.211 1.391 ( 0.000 -0.211 0.000) 0.211 1.405 ( 0.000 -6.214 -0.000) 6.214 1.405 ( -0.000 -6.214 0.000) 6.214 1.886 ( 0.000 7.675 0.000) 7.675 1.886 ( 0.000 7.675 0.000) 7.675 2.263 ( 0.000 8.467 0.000) 8.467 2.263 ( 0.000 8.467 0.000) 8.467 2.439 ( 0.000 3.074 -0.000) 3.074 2.439 ( 0.000 3.074 0.000) 3.074 2.453 ( -0.000 20.773 -0.000) 20.773 2.453 ( 0.000 20.773 0.000) 20.773 3.149 ( 0.000 12.469 0.000) 12.469 3.149 ( 0.000 12.469 0.000) 12.469 4.259 ( 0.000 0.940 0.000) 0.940 4.259 ( 0.000 0.940 0.000) 0.940 5.010 ( 0.000 -1.854 0.000) 1.854 5.010 ( 0.000 -1.854 0.000) 1.854 5.194 ( 0.000 -3.675 0.000) 3.675 5.194 ( 0.000 -3.675 0.000) 3.675 5.458 ( 0.000 22.835 0.000) 22.835 5.458 ( 0.000 22.835 0.000) 22.835 5.599 ( 0.000 11.207 0.000) 11.207 5.599 ( 0.000 11.207 0.000) 11.207 5.920 ( 0.000 10.738 0.000) 10.738 5.920 ( 0.000 10.738 0.000) 10.738 6.145 ( 0.000 9.349 0.000) 9.349 6.145 ( 0.000 9.349 0.000) 9.349 6.416 ( 0.000 0.758 0.000) 0.758 6.416 ( 0.000 0.758 0.000) 0.758 6.906 ( 0.000 6.475 -0.000) 6.475 6.906 ( 0.000 6.475 0.000) 6.475 7.226 ( 0.000 -0.354 0.000) 0.354 7.226 ( 0.000 -0.354 0.000) 0.354 7.334 ( 0.000 0.099 0.000) 0.099 7.334 ( 0.000 0.099 0.000) 0.099 7.728 ( 0.000 -3.658 0.000) 3.658 7.728 ( 0.000 -3.658 0.000) 3.658 8.071 ( 0.000 0.722 0.000) 0.722 8.071 ( 0.000 0.722 0.000) 0.722 8.627 ( -0.000 -2.680 -0.000) 2.680 8.627 ( -0.000 -2.680 0.000) 2.680 8.771 ( 0.000 -0.565 0.000) 0.565 8.771 ( 0.000 -0.565 0.000) 0.565 9.246 ( 0.000 -3.401 0.000) 3.401 9.246 ( 0.000 -3.401 0.000) 3.401 9.517 ( 0.000 -7.171 -0.000) 7.171 9.517 ( 0.000 -7.171 0.000) 7.171 9.724 ( 0.000 -3.939 -0.000) 3.939 9.724 ( 0.000 -3.939 0.000) 3.939 9.808 ( 0.000 -2.334 -0.000) 2.334 9.808 ( 0.000 -2.334 0.000) 2.334 ======================= Grid point 210 (65/84) ======================= q-point: ( 0.00 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 0.000 12.572 -0.005) 12.572 0.742 ( 0.000 12.572 0.005) 12.572 0.947 ( 0.000 4.582 -2.422) 5.183 0.947 ( 0.000 4.582 2.422) 5.183 1.167 ( 0.000 2.574 -2.255) 3.422 1.167 ( 0.000 2.574 2.255) 3.422 1.312 ( 0.000 5.173 -0.966) 5.262 1.312 ( 0.000 5.173 0.966) 5.262 1.443 ( 0.000 10.876 -2.714) 11.210 1.443 ( 0.000 10.876 2.714) 11.210 1.508 ( 0.000 6.660 -1.661) 6.865 1.508 ( 0.000 6.660 1.661) 6.865 1.994 ( 0.000 5.015 -1.650) 5.279 1.994 ( 0.000 5.015 1.650) 5.279 2.300 ( 0.000 12.470 -9.308) 15.561 2.300 ( 0.000 12.470 9.308) 15.561 2.659 ( 0.000 12.133 -0.224) 12.135 2.659 ( 0.000 12.133 0.224) 12.135 2.820 ( 0.000 24.296 -1.835) 24.365 2.820 ( 0.000 24.296 1.835) 24.365 3.500 ( 0.000 25.629 -1.300) 25.662 3.500 ( 0.000 25.629 1.300) 25.662 4.467 ( 0.000 -2.189 -1.068) 2.436 4.467 ( 0.000 -2.189 1.068) 2.436 4.826 ( 0.000 -2.179 -4.525) 5.022 4.826 ( 0.000 -2.179 4.525) 5.022 5.288 ( 0.000 -4.111 -0.443) 4.134 5.288 ( 0.000 -4.111 0.443) 4.134 5.770 ( 0.000 0.767 -0.823) 1.125 5.770 ( 0.000 0.767 0.823) 1.125 6.052 ( 0.000 9.897 -1.963) 10.090 6.052 ( 0.000 9.897 1.963) 10.090 6.119 ( 0.000 -0.613 -1.158) 1.310 6.119 ( 0.000 -0.613 1.158) 1.310 6.232 ( 0.000 0.332 -4.690) 4.701 6.232 ( 0.000 0.332 4.690) 4.701 6.552 ( 0.000 23.153 -3.401) 23.402 6.552 ( 0.000 23.153 3.401) 23.402 7.171 ( 0.000 6.008 -1.016) 6.094 7.171 ( 0.000 6.008 1.016) 6.094 7.279 ( 0.000 -1.305 -2.553) 2.868 7.279 ( 0.000 -1.305 2.553) 2.868 7.425 ( 0.000 13.686 -16.664) 21.564 7.425 ( 0.000 13.686 16.664) 21.564 7.727 ( 0.000 -0.059 -6.477) 6.477 7.727 ( 0.000 -0.059 6.477) 6.477 7.862 ( 0.000 -2.163 -6.208) 6.574 7.862 ( 0.000 -2.163 6.208) 6.574 8.300 ( 0.000 3.845 -7.243) 8.201 8.300 ( 0.000 3.845 7.243) 8.201 8.855 ( 0.000 -3.925 -3.814) 5.473 8.855 ( 0.000 -3.925 3.814) 5.473 9.106 ( 0.000 -4.911 -5.916) 7.688 9.106 ( 0.000 -4.911 5.916) 7.688 9.479 ( 0.000 -6.668 -0.225) 6.672 9.479 ( 0.000 -6.668 0.225) 6.672 9.706 ( 0.000 -6.883 -3.913) 7.918 9.706 ( 0.000 -6.883 3.913) 7.918 9.782 ( 0.000 -5.403 -3.164) 6.261 9.782 ( 0.000 -5.403 3.164) 6.261 ======================= Grid point 212 (66/84) ======================= q-point: ( 0.17 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( -1.569 13.815 -1.956) 14.040 0.720 ( -1.569 13.815 1.956) 14.040 0.936 ( -0.278 2.983 -4.480) 5.389 0.936 ( -0.278 2.983 4.480) 5.389 1.186 ( 1.283 1.361 -2.370) 3.019 1.186 ( 1.283 1.361 2.370) 3.019 1.336 ( 0.979 2.227 -1.026) 2.640 1.336 ( 0.979 2.227 1.026) 2.640 1.436 ( 0.206 12.220 -1.845) 12.360 1.436 ( 0.206 12.220 1.845) 12.360 1.499 ( -0.971 7.784 -1.536) 7.993 1.499 ( -0.971 7.784 1.536) 7.993 2.010 ( 1.680 6.676 -1.229) 6.993 2.010 ( 1.680 6.676 1.229) 6.993 2.321 ( 1.962 10.153 -7.717) 12.903 2.321 ( 1.962 10.153 7.717) 12.903 2.657 ( -0.680 10.425 -1.031) 10.498 2.657 ( -0.680 10.425 1.031) 10.498 2.844 ( 2.637 25.926 -2.340) 26.164 2.844 ( 2.637 25.926 2.340) 26.164 3.503 ( 0.398 25.192 -1.240) 25.226 3.503 ( 0.398 25.192 1.240) 25.226 4.424 ( -4.151 -1.118 -0.903) 4.392 4.424 ( -4.151 -1.118 0.903) 4.392 4.855 ( 2.909 -2.066 -4.078) 5.418 4.855 ( 2.909 -2.066 4.078) 5.418 5.259 ( -2.917 -3.541 -0.353) 4.601 5.259 ( -2.917 -3.541 0.353) 4.601 5.756 ( -1.333 0.937 -0.301) 1.657 5.756 ( -1.333 0.937 0.301) 1.657 5.954 ( -7.339 6.957 -0.271) 10.117 5.954 ( -7.339 6.957 0.271) 10.117 6.163 ( 2.142 5.962 -1.476) 6.504 6.163 ( 2.142 5.962 1.476) 6.504 6.241 ( 0.726 0.424 -3.408) 3.510 6.241 ( 0.726 0.424 3.408) 3.510 6.574 ( 2.150 21.840 -3.108) 22.165 6.574 ( 2.150 21.840 3.108) 22.165 7.173 ( 0.212 5.985 -1.767) 6.244 7.173 ( 0.212 5.985 1.767) 6.244 7.270 ( -1.185 1.345 -1.836) 2.566 7.270 ( -1.185 1.345 1.836) 2.566 7.360 ( -4.738 9.165 -9.454) 13.994 7.360 ( -4.738 9.165 9.454) 13.994 7.703 ( -1.918 -1.393 -2.671) 3.570 7.703 ( -1.918 -1.393 2.671) 3.570 7.951 ( 6.705 -1.392 -3.423) 7.656 7.951 ( 6.705 -1.392 3.423) 7.656 8.345 ( 4.783 2.679 -6.339) 8.381 8.345 ( 4.783 2.679 6.339) 8.381 8.845 ( -1.169 -3.832 -3.363) 5.231 8.845 ( -1.169 -3.832 3.363) 5.231 9.115 ( 0.935 -5.018 -5.373) 7.411 9.115 ( 0.935 -5.018 5.373) 7.411 9.450 ( -3.158 -7.878 -0.072) 8.488 9.450 ( -3.158 -7.878 0.072) 8.488 9.673 ( -2.450 -5.870 -2.094) 6.697 9.673 ( -2.450 -5.870 2.094) 6.697 9.783 ( -0.334 -4.407 -2.253) 4.960 9.783 ( -0.334 -4.407 2.253) 4.960 ======================= Grid point 214 (67/84) ======================= q-point: ( 0.33 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 118 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 2.632 11.721 -2.661) 12.304 0.726 ( 2.632 11.721 2.661) 12.304 0.937 ( -0.087 1.745 -3.962) 4.330 0.937 ( -0.087 1.745 3.962) 4.330 1.207 ( 1.070 0.437 -2.242) 2.523 1.207 ( 1.070 0.437 2.242) 2.523 1.300 ( -3.888 1.179 -0.442) 4.087 1.300 ( -3.888 1.179 0.442) 4.087 1.470 ( 0.841 10.401 -1.224) 10.507 1.470 ( 0.841 10.401 1.224) 10.507 1.482 ( 0.750 9.580 -0.846) 9.646 1.482 ( 0.750 9.580 0.846) 9.646 2.054 ( 2.788 9.687 -0.630) 10.100 2.054 ( 2.788 9.687 0.630) 10.100 2.358 ( 1.642 5.884 -4.132) 7.375 2.358 ( 1.642 5.884 4.132) 7.375 2.626 ( -2.283 9.712 -1.323) 10.064 2.626 ( -2.283 9.712 1.323) 10.064 2.903 ( 2.924 26.020 -1.601) 26.233 2.903 ( 2.924 26.020 1.601) 26.233 3.518 ( 1.208 24.328 -1.072) 24.382 3.518 ( 1.208 24.328 1.072) 24.382 4.339 ( -4.247 1.081 -0.334) 4.395 4.339 ( -4.247 1.081 0.334) 4.395 4.924 ( 4.125 -1.666 -2.873) 5.296 4.924 ( 4.125 -1.666 2.873) 5.296 5.191 ( -4.035 -2.396 -0.624) 4.734 5.191 ( -4.035 -2.396 0.624) 4.734 5.733 ( -0.770 1.612 -1.064) 2.079 5.733 ( -0.770 1.612 1.064) 2.079 5.825 ( -5.820 7.025 -1.758) 9.291 5.825 ( -5.820 7.025 1.758) 9.291 6.189 ( 0.855 9.518 -1.776) 9.720 6.189 ( 0.855 9.518 1.776) 9.720 6.252 ( 0.427 2.012 -2.513) 3.247 6.252 ( 0.427 2.012 2.513) 3.247 6.619 ( 2.272 19.543 -1.875) 19.764 6.619 ( 2.272 19.543 1.875) 19.764 7.174 ( -0.255 8.551 -2.965) 9.054 7.174 ( -0.255 8.551 2.965) 9.054 7.230 ( -2.275 6.440 -0.708) 6.866 7.230 ( -2.275 6.440 0.708) 6.866 7.308 ( -1.103 -1.783 -0.827) 2.254 7.308 ( -1.103 -1.783 0.827) 2.254 7.667 ( -1.661 -1.776 -1.221) 2.722 7.667 ( -1.661 -1.776 1.221) 2.722 8.048 ( 3.373 -0.927 -2.549) 4.328 8.048 ( 3.373 -0.927 2.549) 4.328 8.464 ( 7.200 -0.861 -4.090) 8.326 8.464 ( 7.200 -0.861 4.090) 8.326 8.806 ( -3.018 -2.654 -2.359) 4.660 8.806 ( -3.018 -2.654 2.359) 4.660 9.139 ( 1.571 -5.040 -3.652) 6.419 9.139 ( 1.571 -5.040 3.652) 6.419 9.372 ( -4.513 -9.757 -0.891) 10.787 9.372 ( -4.513 -9.757 0.891) 10.787 9.641 ( -0.935 -4.549 -1.211) 4.800 9.641 ( -0.935 -4.549 1.211) 4.800 9.768 ( -1.046 -2.926 -1.242) 3.346 9.768 ( -1.046 -2.926 1.242) 3.346 ======================= Grid point 216 (68/84) ======================= q-point: (-0.50 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 0.000 8.751 0.000) 8.751 0.771 ( 0.000 8.751 0.000) 8.751 0.931 ( 0.000 2.500 0.000) 2.500 0.931 ( 0.000 2.500 0.000) 2.500 1.227 ( 0.000 1.214 -0.000) 1.214 1.227 ( 0.000 1.214 0.000) 1.214 1.243 ( -0.000 -0.306 -0.000) 0.306 1.243 ( -0.000 -0.306 0.000) 0.306 1.463 ( 0.000 11.367 0.000) 11.367 1.463 ( 0.000 11.367 0.000) 11.367 1.505 ( 0.000 8.476 0.000) 8.476 1.505 ( 0.000 8.476 0.000) 8.476 2.087 ( 0.000 10.868 0.000) 10.868 2.087 ( 0.000 10.868 0.000) 10.868 2.374 ( 0.000 3.823 0.000) 3.823 2.374 ( 0.000 3.823 0.000) 3.823 2.598 ( 0.000 10.341 0.000) 10.341 2.598 ( 0.000 10.341 0.000) 10.341 2.932 ( 0.000 24.958 0.000) 24.958 2.932 ( 0.000 24.958 0.000) 24.958 3.534 ( 0.000 24.035 0.000) 24.035 3.534 ( 0.000 24.035 0.000) 24.035 4.294 ( 0.000 2.218 0.000) 2.218 4.294 ( 0.000 2.218 0.000) 2.218 4.976 ( 0.000 -1.415 0.000) 1.415 4.976 ( 0.000 -1.415 0.000) 1.415 5.140 ( 0.000 -1.840 0.000) 1.840 5.140 ( 0.000 -1.840 0.000) 1.840 5.733 ( 0.000 1.123 -0.000) 1.123 5.733 ( 0.000 1.123 0.000) 1.123 5.760 ( 0.000 7.697 -0.000) 7.697 5.760 ( 0.000 7.697 0.000) 7.697 6.197 ( 0.000 10.541 -0.000) 10.541 6.197 ( 0.000 10.541 0.000) 10.541 6.256 ( 0.000 2.940 0.000) 2.940 6.256 ( 0.000 2.940 0.000) 2.940 6.643 ( 0.000 18.607 0.000) 18.607 6.643 ( 0.000 18.607 0.000) 18.607 7.167 ( 0.000 12.698 -0.000) 12.698 7.167 ( 0.000 12.698 0.000) 12.698 7.211 ( 0.000 2.819 -0.000) 2.819 7.211 ( 0.000 2.819 -0.000) 2.819 7.299 ( 0.000 -3.873 0.000) 3.873 7.299 ( 0.000 -3.873 0.000) 3.873 7.651 ( 0.000 -1.644 0.000) 1.644 7.651 ( 0.000 -1.644 0.000) 1.644 8.078 ( 0.000 -0.612 0.000) 0.612 8.078 ( 0.000 -0.612 0.000) 0.612 8.553 ( -0.000 -4.312 0.000) 4.312 8.553 ( -0.000 -4.312 0.000) 4.312 8.761 ( 0.000 -0.203 -0.000) 0.203 8.761 ( 0.000 -0.203 0.000) 0.203 9.159 ( 0.000 -4.643 0.000) 4.643 9.159 ( 0.000 -4.643 0.000) 4.643 9.321 ( 0.000 -10.790 -0.000) 10.790 9.321 ( 0.000 -10.790 0.000) 10.790 9.634 ( 0.000 -4.351 0.000) 4.351 9.634 ( 0.000 -4.351 0.000) 4.351 9.756 ( 0.000 -2.308 -0.000) 2.308 9.756 ( 0.000 -2.308 0.000) 2.308 ======================= Grid point 224 (69/84) ======================= q-point: ( 0.00 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 0.000 5.110 -4.463) 6.784 0.920 ( 0.000 5.110 4.463) 6.784 1.067 ( 0.000 5.838 -2.056) 6.189 1.067 ( 0.000 5.838 2.056) 6.189 1.216 ( 0.000 3.512 -0.990) 3.649 1.216 ( 0.000 3.512 0.990) 3.649 1.329 ( 0.000 -0.754 -1.764) 1.918 1.329 ( 0.000 -0.754 1.764) 1.918 1.680 ( 0.000 10.145 -0.232) 10.148 1.680 ( 0.000 10.145 0.232) 10.148 1.712 ( 0.000 11.425 -0.483) 11.436 1.712 ( 0.000 11.425 0.483) 11.436 2.104 ( 0.000 5.304 -0.667) 5.345 2.104 ( 0.000 5.304 0.667) 5.345 2.547 ( 0.000 9.854 -6.937) 12.051 2.547 ( 0.000 9.854 6.937) 12.051 2.825 ( 0.000 6.439 -0.209) 6.442 2.825 ( 0.000 6.439 0.209) 6.442 3.438 ( 0.000 31.010 -1.762) 31.060 3.438 ( 0.000 31.010 1.762) 31.060 4.062 ( 0.000 27.792 -0.564) 27.798 4.062 ( 0.000 27.792 0.564) 27.798 4.406 ( 0.000 -2.939 -0.724) 3.026 4.406 ( 0.000 -2.939 0.724) 3.026 4.804 ( 0.000 0.141 -4.066) 4.068 4.804 ( 0.000 0.141 4.066) 4.068 5.207 ( 0.000 -3.541 -0.093) 3.542 5.207 ( 0.000 -3.541 0.093) 3.542 5.734 ( 0.000 -4.664 -2.655) 5.367 5.734 ( 0.000 -4.664 2.655) 5.367 6.025 ( 0.000 -4.431 -3.133) 5.426 6.025 ( 0.000 -4.431 3.133) 5.426 6.260 ( 0.000 3.436 -2.807) 4.437 6.260 ( 0.000 3.436 2.807) 4.437 6.286 ( 0.000 8.997 -3.094) 9.514 6.286 ( 0.000 8.997 3.094) 9.514 6.976 ( 0.000 16.169 -2.813) 16.412 6.976 ( 0.000 16.169 2.813) 16.412 7.161 ( 0.000 -6.685 -1.620) 6.878 7.161 ( 0.000 -6.685 1.620) 6.878 7.213 ( 0.000 -0.693 -1.383) 1.548 7.213 ( 0.000 -0.693 1.383) 1.548 7.508 ( 0.000 -2.510 -1.010) 2.706 7.508 ( 0.000 -2.510 1.010) 2.706 7.676 ( 0.000 -3.211 -4.502) 5.530 7.676 ( 0.000 -3.211 4.502) 5.530 8.019 ( 0.000 10.988 -14.285) 18.023 8.019 ( 0.000 10.988 14.285) 18.023 8.372 ( 0.000 3.109 -4.162) 5.195 8.372 ( 0.000 3.109 4.162) 5.195 8.724 ( 0.000 -8.336 -4.408) 9.430 8.724 ( 0.000 -8.336 4.408) 9.430 9.010 ( 0.000 -4.617 -5.429) 7.127 9.010 ( 0.000 -4.617 5.429) 7.127 9.319 ( 0.000 -7.596 -0.359) 7.605 9.319 ( 0.000 -7.596 0.359) 7.605 9.598 ( 0.000 -1.916 -1.485) 2.425 9.598 ( 0.000 -1.916 1.485) 2.425 9.748 ( 0.000 -0.163 -1.708) 1.716 9.748 ( 0.000 -0.163 1.708) 1.716 ======================= Grid point 226 (70/84) ======================= q-point: ( 0.17 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 0.606 5.242 -4.013) 6.629 0.926 ( 0.606 5.242 4.013) 6.629 1.037 ( -2.661 6.453 -1.703) 7.185 1.037 ( -2.661 6.453 1.703) 7.185 1.220 ( 0.341 2.808 -0.742) 2.925 1.220 ( 0.341 2.808 0.742) 2.925 1.333 ( 0.160 -0.189 -1.466) 1.487 1.333 ( 0.160 -0.189 1.466) 1.487 1.669 ( -0.778 9.510 -0.086) 9.543 1.669 ( -0.778 9.510 0.086) 9.543 1.721 ( 0.567 11.783 -0.900) 11.831 1.721 ( 0.567 11.783 0.900) 11.831 2.140 ( 3.741 5.634 -1.189) 6.867 2.140 ( 3.741 5.634 1.189) 6.867 2.533 ( -1.513 8.869 -6.260) 10.960 2.533 ( -1.513 8.869 6.260) 10.960 2.820 ( -0.529 6.752 -0.298) 6.779 2.820 ( -0.529 6.752 0.298) 6.779 3.445 ( 0.461 29.016 -1.287) 29.049 3.445 ( 0.461 29.016 1.287) 29.049 4.058 ( -0.253 27.455 -0.511) 27.461 4.058 ( -0.253 27.455 0.511) 27.461 4.393 ( -1.276 -1.053 -0.788) 1.833 4.393 ( -1.276 -1.053 0.788) 1.833 4.834 ( 3.024 0.115 -3.684) 4.768 4.834 ( 3.024 0.115 3.684) 4.768 5.191 ( -1.655 -2.936 -0.281) 3.382 5.191 ( -1.655 -2.936 0.281) 3.382 5.712 ( -1.945 -4.934 -3.747) 6.493 5.712 ( -1.945 -4.934 3.747) 6.493 5.990 ( -3.792 -1.873 -1.902) 4.638 5.990 ( -3.792 -1.873 1.902) 4.638 6.260 ( 1.072 3.503 -2.115) 4.230 6.260 ( 1.072 3.503 2.115) 4.230 6.317 ( 2.029 7.198 -2.754) 7.969 6.317 ( 2.029 7.198 2.754) 7.969 6.980 ( 0.387 15.501 -2.652) 15.731 6.980 ( 0.387 15.501 2.652) 15.731 7.150 ( -0.988 -6.331 -2.337) 6.820 7.150 ( -0.988 -6.331 2.337) 6.820 7.211 ( -0.395 -1.755 -0.502) 1.868 7.211 ( -0.395 -1.755 0.502) 1.868 7.449 ( -4.605 -2.599 -1.000) 5.381 7.449 ( -4.605 -2.599 1.000) 5.381 7.726 ( 3.994 0.816 -5.758) 7.055 7.726 ( 3.994 0.816 5.758) 7.055 8.029 ( 0.654 8.296 -12.667) 15.157 8.029 ( 0.654 8.296 12.667) 15.157 8.390 ( 1.908 1.538 -3.171) 4.007 8.390 ( 1.908 1.538 3.171) 4.007 8.730 ( 0.578 -7.194 -4.074) 8.288 8.730 ( 0.578 -7.194 4.074) 8.288 9.015 ( 0.588 -4.658 -5.724) 7.403 9.015 ( 0.588 -4.658 5.724) 7.403 9.284 ( -3.559 -7.008 -3.149) 8.467 9.284 ( -3.559 -7.008 3.149) 8.467 9.588 ( -0.894 -1.649 -1.042) 2.146 9.588 ( -0.894 -1.649 1.042) 2.146 9.745 ( -0.352 -0.357 -0.920) 1.048 9.745 ( -0.352 -0.357 0.920) 1.048 ======================= Grid point 228 (71/84) ======================= q-point: ( 0.33 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 118 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 1.005 6.118 -2.660) 6.746 0.941 ( 1.005 6.118 2.660) 6.746 0.993 ( -1.685 4.950 -1.174) 5.360 0.993 ( -1.685 4.950 1.174) 5.360 1.232 ( 1.116 2.622 -0.896) 2.987 1.232 ( 1.116 2.622 0.896) 2.987 1.319 ( -1.891 1.748 -0.744) 2.680 1.319 ( -1.891 1.748 0.744) 2.680 1.661 ( 0.012 7.906 -0.305) 7.912 1.661 ( 0.012 7.906 0.305) 7.912 1.726 ( -0.046 12.234 -0.565) 12.247 1.726 ( -0.046 12.234 0.565) 12.247 2.228 ( 5.109 6.640 -1.845) 8.579 2.228 ( 5.109 6.640 1.845) 8.579 2.492 ( -2.734 6.159 -4.359) 8.026 2.492 ( -2.734 6.159 4.359) 8.026 2.808 ( -0.616 8.050 -0.666) 8.101 2.808 ( -0.616 8.050 0.666) 8.101 3.446 ( -0.376 25.023 -0.287) 25.027 3.446 ( -0.376 25.023 0.287) 25.027 4.062 ( 0.828 27.236 -0.445) 27.252 4.062 ( 0.828 27.236 0.445) 27.252 4.364 ( -1.657 1.961 -0.596) 2.635 4.364 ( -1.657 1.961 0.596) 2.635 4.905 ( 4.124 -0.127 -2.579) 4.866 4.905 ( 4.124 -0.127 2.579) 4.866 5.149 ( -2.684 -1.611 -0.599) 3.187 5.149 ( -2.684 -1.611 0.599) 3.187 5.681 ( -1.027 -5.222 -3.757) 6.514 5.681 ( -1.027 -5.222 3.757) 6.514 5.904 ( -4.619 1.068 -0.571) 4.776 5.904 ( -4.619 1.068 0.571) 4.776 6.293 ( 1.878 2.700 -0.734) 3.370 6.293 ( 1.878 2.700 0.734) 3.370 6.347 ( 1.096 6.594 -2.754) 7.230 6.347 ( 1.096 6.594 2.754) 7.230 6.991 ( 0.743 14.311 -1.772) 14.440 6.991 ( 0.743 14.311 1.772) 14.440 7.132 ( -0.848 -5.422 -2.480) 6.022 7.132 ( -0.848 -5.422 2.480) 6.022 7.197 ( -0.920 -4.254 -0.789) 4.423 7.197 ( -0.920 -4.254 0.789) 4.423 7.375 ( -2.875 -2.038 -0.722) 3.598 7.375 ( -2.875 -2.038 0.722) 3.598 7.796 ( 3.202 9.892 -5.317) 11.677 7.796 ( 3.202 9.892 5.317) 11.677 8.030 ( -0.528 0.981 -8.201) 8.277 8.030 ( -0.528 0.981 8.201) 8.277 8.436 ( 2.507 -2.035 -1.205) 3.446 8.436 ( 2.507 -2.035 1.205) 3.446 8.741 ( 0.533 -4.278 -2.702) 5.088 8.741 ( 0.533 -4.278 2.702) 5.088 9.036 ( 1.814 -4.594 -6.223) 7.945 9.036 ( 1.814 -4.594 6.223) 7.945 9.201 ( -4.861 -5.861 -5.447) 9.362 9.201 ( -4.861 -5.861 5.447) 9.362 9.572 ( -0.651 -1.569 -0.493) 1.769 9.572 ( -0.651 -1.569 0.493) 1.769 9.735 ( -0.695 -0.450 -0.168) 0.844 9.735 ( -0.695 -0.450 0.168) 0.844 ======================= Grid point 230 (72/84) ======================= q-point: (-0.50 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -0.000 7.907 0.000) 7.907 0.957 ( -0.000 7.907 0.000) 7.907 0.975 ( 0.000 1.758 -0.000) 1.758 0.975 ( 0.000 1.758 0.000) 1.758 1.258 ( 0.000 2.077 -0.000) 2.077 1.258 ( 0.000 2.077 0.000) 2.077 1.281 ( 0.000 4.096 0.000) 4.096 1.281 ( 0.000 4.096 0.000) 4.096 1.663 ( 0.000 6.776 0.000) 6.776 1.663 ( 0.000 6.776 0.000) 6.776 1.724 ( 0.000 12.565 0.000) 12.565 1.724 ( 0.000 12.565 0.000) 12.565 2.290 ( 0.000 8.010 0.000) 8.010 2.290 ( 0.000 8.010 0.000) 8.010 2.455 ( 0.000 3.646 0.000) 3.646 2.455 ( 0.000 3.646 0.000) 3.646 2.802 ( 0.000 9.055 0.000) 9.055 2.802 ( 0.000 9.055 0.000) 9.055 3.440 ( 0.000 23.212 0.000) 23.212 3.440 ( 0.000 23.212 0.000) 23.212 4.075 ( -0.000 27.256 0.000) 27.256 4.075 ( 0.000 27.256 0.000) 27.256 4.345 ( 0.000 3.054 0.000) 3.054 4.345 ( 0.000 3.054 0.000) 3.054 4.954 ( 0.000 -0.654 0.000) 0.654 4.954 ( 0.000 -0.654 0.000) 0.654 5.114 ( 0.000 -0.631 0.000) 0.631 5.114 ( 0.000 -0.631 0.000) 0.631 5.674 ( 0.000 -5.376 0.000) 5.376 5.674 ( 0.000 -5.376 0.000) 5.376 5.854 ( 0.000 2.058 -0.000) 2.058 5.854 ( 0.000 2.058 -0.000) 2.058 6.312 ( 0.000 2.724 -0.000) 2.724 6.312 ( 0.000 2.724 0.000) 2.724 6.357 ( 0.000 6.456 -0.000) 6.456 6.357 ( 0.000 6.456 0.000) 6.456 7.000 ( 0.000 13.943 0.000) 13.943 7.000 ( 0.000 13.943 0.000) 13.943 7.123 ( 0.000 -4.779 -0.000) 4.779 7.123 ( 0.000 -4.779 0.000) 4.779 7.186 ( 0.000 -5.953 0.000) 5.953 7.186 ( 0.000 -5.953 0.000) 5.953 7.349 ( 0.000 -1.668 0.000) 1.668 7.349 ( 0.000 -1.668 0.000) 1.668 7.830 ( 0.000 16.529 -0.000) 16.529 7.830 ( 0.000 16.529 0.000) 16.529 8.021 ( 0.000 -4.922 0.000) 4.922 8.021 ( 0.000 -4.922 0.000) 4.922 8.463 ( 0.000 -4.187 0.000) 4.187 8.463 ( 0.000 -4.187 0.000) 4.187 8.747 ( 0.000 -2.430 0.000) 2.430 8.747 ( 0.000 -2.430 0.000) 2.430 9.069 ( 0.000 -3.914 -0.000) 3.914 9.069 ( 0.000 -3.914 0.000) 3.914 9.136 ( 0.000 -5.857 0.000) 5.857 9.136 ( 0.000 -5.857 0.000) 5.857 9.566 ( 0.000 -1.645 0.000) 1.645 9.566 ( 0.000 -1.645 0.000) 1.645 9.727 ( 0.000 -0.421 -0.000) 0.421 9.727 ( 0.000 -0.421 0.000) 0.421 ======================= Grid point 238 (73/84) ======================= q-point: ( 0.00 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 0.000 3.586 -2.626) 4.444 1.003 ( 0.000 3.586 2.626) 4.444 1.142 ( 0.000 2.143 -1.443) 2.584 1.142 ( 0.000 2.143 1.443) 2.584 1.279 ( 0.000 2.221 -0.728) 2.337 1.279 ( 0.000 2.221 0.728) 2.337 1.367 ( 0.000 4.285 -0.449) 4.309 1.367 ( 0.000 4.285 0.449) 4.309 1.868 ( 0.000 7.214 -0.526) 7.233 1.868 ( 0.000 7.214 0.526) 7.233 1.901 ( 0.000 7.071 -0.721) 7.108 1.901 ( 0.000 7.071 0.721) 7.108 2.188 ( 0.000 2.546 -1.258) 2.840 2.188 ( 0.000 2.546 1.258) 2.840 2.604 ( 0.000 -5.006 -1.630) 5.265 2.604 ( 0.000 -5.006 1.630) 5.265 3.002 ( 0.000 11.290 -3.467) 11.811 3.002 ( 0.000 11.290 3.467) 11.811 3.883 ( 0.000 6.639 -1.360) 6.777 3.883 ( 0.000 6.639 1.360) 6.777 4.461 ( 0.000 13.127 -1.521) 13.214 4.461 ( 0.000 13.127 1.521) 13.214 4.589 ( 0.000 20.515 -0.267) 20.517 4.589 ( 0.000 20.515 0.267) 20.517 4.845 ( 0.000 5.297 -3.110) 6.143 4.845 ( 0.000 5.297 3.110) 6.143 5.154 ( 0.000 -1.206 -0.074) 1.208 5.154 ( 0.000 -1.206 0.074) 1.208 5.596 ( 0.000 -7.601 -3.159) 8.231 5.596 ( 0.000 -7.601 3.159) 8.231 5.962 ( 0.000 -2.002 -2.244) 3.007 5.962 ( 0.000 -2.002 2.244) 3.007 6.303 ( 0.000 1.945 -1.201) 2.286 6.303 ( 0.000 1.945 1.201) 2.286 6.474 ( 0.000 7.900 -4.844) 9.267 6.474 ( 0.000 7.900 4.844) 9.267 6.987 ( 0.000 -7.342 -2.552) 7.773 6.987 ( 0.000 -7.342 2.552) 7.773 7.140 ( 0.000 -3.627 -1.436) 3.901 7.140 ( 0.000 -3.627 1.436) 3.901 7.261 ( 0.000 6.890 -2.196) 7.231 7.261 ( 0.000 6.890 2.196) 7.231 7.443 ( 0.000 -2.750 -0.281) 2.765 7.443 ( 0.000 -2.750 0.281) 2.765 7.671 ( 0.000 3.024 -0.518) 3.068 7.671 ( 0.000 3.024 0.518) 3.068 8.154 ( 0.000 1.879 -6.877) 7.129 8.154 ( 0.000 1.879 6.877) 7.129 8.419 ( 0.000 0.766 -2.705) 2.811 8.419 ( 0.000 0.766 2.705) 2.811 8.549 ( 0.000 -7.807 -3.389) 8.511 8.549 ( 0.000 -7.807 3.389) 8.511 8.931 ( 0.000 -2.241 -4.993) 5.473 8.931 ( 0.000 -2.241 4.993) 5.473 9.200 ( 0.000 -4.104 -1.735) 4.455 9.200 ( 0.000 -4.104 1.735) 4.455 9.611 ( 0.000 2.391 -0.701) 2.492 9.611 ( 0.000 2.391 0.701) 2.492 9.748 ( 0.000 -0.138 -1.878) 1.883 9.748 ( 0.000 -0.138 1.878) 1.883 ======================= Grid point 240 (74/84) ======================= q-point: ( 0.17 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 0.160 3.324 -2.354) 4.077 1.005 ( 0.160 3.324 2.354) 4.077 1.126 ( -1.624 2.550 -1.256) 3.273 1.126 ( -1.624 2.550 1.256) 3.273 1.286 ( 0.781 3.054 -0.968) 3.298 1.286 ( 0.781 3.054 0.968) 3.298 1.372 ( 0.453 3.764 -0.778) 3.870 1.372 ( 0.453 3.764 0.778) 3.870 1.835 ( -2.417 5.940 -0.203) 6.416 1.835 ( -2.417 5.940 0.203) 6.416 1.926 ( 1.477 8.139 -0.569) 8.292 1.926 ( 1.477 8.139 0.569) 8.292 2.222 ( 3.596 2.043 -1.571) 4.424 2.222 ( 3.596 2.043 1.571) 4.424 2.589 ( -1.610 -4.313 -1.872) 4.970 2.589 ( -1.610 -4.313 1.872) 4.970 2.993 ( -0.835 10.733 -2.848) 11.136 2.993 ( -0.835 10.733 2.848) 11.136 3.859 ( -2.285 6.949 -1.349) 7.438 3.859 ( -2.285 6.949 1.349) 7.438 4.464 ( 0.307 12.828 -1.424) 12.910 4.464 ( 0.307 12.828 1.424) 12.910 4.589 ( 0.009 20.358 -0.303) 20.360 4.589 ( 0.009 20.358 0.303) 20.360 4.871 ( 2.595 4.638 -2.787) 6.002 4.871 ( 2.595 4.638 2.787) 6.002 5.149 ( -0.514 -0.638 -0.301) 0.873 5.149 ( -0.514 -0.638 0.301) 0.873 5.585 ( -0.952 -6.362 -4.418) 7.803 5.585 ( -0.952 -6.362 4.418) 7.803 5.941 ( -2.321 -2.476 -2.040) 3.960 5.941 ( -2.321 -2.476 2.040) 3.960 6.315 ( 1.373 2.471 -1.687) 3.292 6.315 ( 1.373 2.471 1.687) 3.292 6.477 ( 0.355 7.320 -4.621) 8.664 6.477 ( 0.355 7.320 4.621) 8.664 6.985 ( -0.124 -7.379 -2.359) 7.748 6.985 ( -0.124 -7.379 2.359) 7.748 7.114 ( -2.550 -3.825 -1.089) 4.724 7.114 ( -2.550 -3.825 1.089) 4.724 7.258 ( -0.244 6.146 -2.237) 6.546 7.258 ( -0.244 6.146 2.237) 6.546 7.397 ( -3.851 -1.112 -0.181) 4.013 7.397 ( -3.851 -1.112 0.181) 4.013 7.735 ( 5.657 1.387 -2.116) 6.197 7.735 ( 5.657 1.387 2.116) 6.197 8.160 ( 0.184 2.878 -7.150) 7.710 8.160 ( 0.184 2.878 7.150) 7.710 8.403 ( -1.266 -0.290 -2.336) 2.673 8.403 ( -1.266 -0.290 2.336) 2.673 8.573 ( 2.316 -7.415 -2.878) 8.285 8.573 ( 2.316 -7.415 2.878) 8.285 8.941 ( 1.061 -1.992 -4.799) 5.303 8.941 ( 1.061 -1.992 4.799) 5.303 9.178 ( -2.272 -3.653 -4.368) 6.130 9.178 ( -2.272 -3.653 4.368) 6.130 9.602 ( -0.806 2.482 -0.737) 2.712 9.602 ( -0.806 2.482 0.737) 2.712 9.746 ( -0.269 0.017 -1.355) 1.382 9.746 ( -0.269 0.017 1.355) 1.382 ======================= Grid point 242 (75/84) ======================= q-point: ( 0.33 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 118 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 0.269 2.630 -1.571) 3.075 1.009 ( 0.269 2.630 1.571) 3.075 1.093 ( -1.611 3.452 -0.843) 3.901 1.093 ( -1.611 3.452 0.843) 3.901 1.306 ( 1.326 4.089 -1.297) 4.491 1.306 ( 1.326 4.089 1.297) 4.491 1.376 ( -0.196 3.468 -1.010) 3.618 1.376 ( -0.196 3.468 1.010) 3.618 1.793 ( -1.871 4.345 -0.109) 4.732 1.793 ( -1.871 4.345 0.109) 4.732 1.946 ( 0.614 9.003 -0.426) 9.034 1.946 ( 0.614 9.003 0.426) 9.034 2.310 ( 5.349 1.041 -2.035) 5.817 2.310 ( 5.349 1.041 2.035) 5.817 2.542 ( -3.431 -2.469 -2.232) 4.780 2.542 ( -3.431 -2.469 2.232) 4.780 2.979 ( -0.497 9.349 -1.424) 9.470 2.979 ( -0.497 9.349 1.424) 9.470 3.812 ( -2.335 7.735 -0.989) 8.140 3.812 ( -2.335 7.735 0.989) 8.140 4.470 ( 0.297 11.722 -0.919) 11.761 4.470 ( 0.297 11.722 0.919) 11.761 4.589 ( -0.027 20.646 -0.236) 20.647 4.589 ( -0.027 20.646 0.236) 20.647 4.925 ( 2.728 2.649 -1.849) 4.228 4.925 ( 2.728 2.649 1.849) 4.228 5.135 ( -0.906 0.880 -0.440) 1.337 5.135 ( -0.906 0.880 0.440) 1.337 5.572 ( -0.292 -4.330 -4.079) 5.956 5.572 ( -0.292 -4.330 4.079) 5.956 5.885 ( -3.175 -2.513 -1.657) 4.375 5.885 ( -3.175 -2.513 1.657) 4.375 6.348 ( 1.797 3.027 -1.547) 3.845 6.348 ( 1.797 3.027 1.547) 3.845 6.484 ( 0.317 6.210 -3.323) 7.050 6.484 ( 0.317 6.210 3.323) 7.050 6.989 ( 0.709 -7.188 -2.093) 7.519 6.989 ( 0.709 -7.188 2.093) 7.519 7.059 ( -3.015 -4.777 -0.454) 5.667 7.059 ( -3.015 -4.777 0.454) 5.667 7.256 ( 0.228 5.666 -2.118) 6.054 7.256 ( 0.228 5.666 2.118) 6.054 7.328 ( -3.178 -0.053 -0.742) 3.264 7.328 ( -3.178 -0.053 0.742) 3.264 7.847 ( 5.688 -1.340 -3.665) 6.898 7.847 ( 5.688 -1.340 3.665) 6.898 8.141 ( -2.243 5.826 -6.622) 9.101 8.141 ( -2.243 5.826 6.622) 9.101 8.389 ( -0.139 -2.022 -1.580) 2.570 8.389 ( -0.139 -2.022 1.580) 2.570 8.621 ( 2.390 -6.794 -1.316) 7.321 8.621 ( 2.390 -6.794 1.316) 7.321 8.970 ( 2.127 -1.825 -6.369) 6.958 8.970 ( 2.127 -1.825 6.369) 6.958 9.122 ( -3.519 -2.669 -6.884) 8.179 9.122 ( -3.519 -2.669 6.884) 8.179 9.587 ( -0.697 2.642 -0.512) 2.780 9.587 ( -0.697 2.642 0.512) 2.780 9.738 ( -0.469 0.412 -0.538) 0.824 9.738 ( -0.469 0.412 0.538) 0.824 ======================= Grid point 244 (76/84) ======================= q-point: (-0.50 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( 0.000 2.120 0.000) 2.120 1.012 ( 0.000 2.120 0.000) 2.120 1.076 ( -0.000 3.955 -0.000) 3.955 1.076 ( 0.000 3.955 0.000) 3.955 1.324 ( -0.000 4.148 -0.000) 4.148 1.324 ( 0.000 4.148 0.000) 4.148 1.369 ( 0.000 3.964 0.000) 3.964 1.369 ( 0.000 3.964 0.000) 3.964 1.774 ( 0.000 3.455 -0.000) 3.455 1.774 ( 0.000 3.455 0.000) 3.455 1.951 ( 0.000 9.325 0.000) 9.325 1.951 ( 0.000 9.325 0.000) 9.325 2.382 ( 0.000 0.191 0.000) 0.191 2.382 ( 0.000 0.191 0.000) 0.191 2.489 ( 0.000 -1.026 0.000) 1.026 2.489 ( -0.000 -1.026 0.000) 1.026 2.975 ( 0.000 8.563 0.000) 8.563 2.975 ( 0.000 8.563 0.000) 8.563 3.788 ( 0.000 8.194 0.000) 8.194 3.788 ( 0.000 8.194 0.000) 8.194 4.474 ( 0.000 10.932 0.000) 10.932 4.474 ( 0.000 10.932 0.000) 10.932 4.589 ( 0.000 21.038 0.000) 21.038 4.589 ( 0.000 21.038 0.000) 21.038 4.954 ( 0.000 1.163 0.000) 1.163 4.954 ( 0.000 1.163 0.000) 1.163 5.124 ( 0.000 2.020 0.000) 2.020 5.124 ( 0.000 2.020 0.000) 2.020 5.571 ( 0.000 -3.512 0.000) 3.512 5.571 ( 0.000 -3.512 0.000) 3.512 5.850 ( 0.000 -2.214 -0.000) 2.214 5.850 ( 0.000 -2.214 0.000) 2.214 6.367 ( 0.000 3.247 -0.000) 3.247 6.367 ( 0.000 3.247 0.000) 3.247 6.488 ( 0.000 5.630 0.000) 5.630 6.488 ( 0.000 5.630 0.000) 5.630 7.008 ( 0.000 -7.070 -0.000) 7.070 7.008 ( -0.000 -7.070 -0.000) 7.070 7.017 ( -0.000 -5.308 0.000) 5.308 7.017 ( -0.000 -5.308 0.000) 5.308 7.265 ( 0.000 8.063 -0.000) 8.063 7.265 ( 0.000 8.063 0.000) 8.063 7.291 ( -0.000 -2.306 -0.000) 2.306 7.291 ( 0.000 -2.306 0.000) 2.306 7.912 ( 0.000 -4.449 -0.000) 4.449 7.912 ( 0.000 -4.449 0.000) 4.449 8.107 ( 0.000 8.982 0.000) 8.982 8.107 ( 0.000 8.982 0.000) 8.982 8.390 ( 0.000 -2.609 0.000) 2.609 8.390 ( 0.000 -2.609 0.000) 2.609 8.646 ( 0.000 -6.394 -0.000) 6.394 8.646 ( 0.000 -6.394 0.000) 6.394 9.004 ( 0.000 -2.357 -0.000) 2.357 9.004 ( 0.000 -2.357 0.000) 2.357 9.074 ( 0.000 -1.715 0.000) 1.715 9.074 ( -0.000 -1.715 0.000) 1.715 9.580 ( 0.000 2.713 0.000) 2.713 9.580 ( 0.000 2.713 0.000) 2.713 9.733 ( 0.000 0.647 -0.000) 0.647 9.733 ( 0.000 0.647 0.000) 0.647 ======================= Grid point 252 (77/84) ======================= q-point: ( 0.00 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( 0.000 3.291 -1.252) 3.521 1.074 ( 0.000 3.291 1.252) 3.521 1.177 ( 0.000 1.299 -0.867) 1.561 1.177 ( 0.000 1.299 0.867) 1.561 1.353 ( 0.000 5.319 -0.196) 5.323 1.353 ( 0.000 5.319 0.196) 5.323 1.448 ( 0.000 3.314 -0.956) 3.449 1.448 ( 0.000 3.314 0.956) 3.449 1.917 ( 0.000 -2.121 -1.207) 2.441 1.917 ( 0.000 -2.121 1.207) 2.441 2.019 ( 0.000 3.159 -0.335) 3.176 2.019 ( 0.000 3.159 0.335) 3.176 2.214 ( 0.000 0.447 -1.150) 1.234 2.214 ( 0.000 0.447 1.150) 1.234 2.412 ( 0.000 -11.143 -0.105) 11.143 2.412 ( 0.000 -11.143 0.105) 11.143 3.245 ( 0.000 11.586 -2.706) 11.898 3.245 ( 0.000 11.586 2.706) 11.898 3.818 ( 0.000 -7.741 -1.382) 7.863 3.818 ( 0.000 -7.741 1.382) 7.863 4.760 ( 0.000 9.599 -0.031) 9.599 4.760 ( 0.000 9.599 0.031) 9.599 4.793 ( 0.000 3.574 -1.410) 3.842 4.793 ( 0.000 3.574 1.410) 3.842 5.101 ( 0.000 14.004 -0.463) 14.011 5.101 ( 0.000 14.004 0.463) 14.011 5.189 ( 0.000 5.446 -0.886) 5.518 5.189 ( 0.000 5.446 0.886) 5.518 5.472 ( 0.000 -3.201 -2.955) 4.357 5.472 ( 0.000 -3.201 2.955) 4.357 5.933 ( 0.000 -0.915 -1.061) 1.401 5.933 ( 0.000 -0.915 1.061) 1.401 6.346 ( 0.000 2.188 -0.374) 2.220 6.346 ( 0.000 2.188 0.374) 2.220 6.600 ( 0.000 4.447 -5.152) 6.806 6.600 ( 0.000 4.447 5.152) 6.806 6.864 ( 0.000 -4.218 -1.853) 4.607 6.864 ( 0.000 -4.218 1.853) 4.607 7.037 ( 0.000 -5.437 -0.825) 5.500 7.037 ( 0.000 -5.437 0.825) 5.500 7.354 ( 0.000 2.625 -0.863) 2.763 7.354 ( 0.000 2.625 0.863) 2.763 7.407 ( 0.000 -1.002 -0.404) 1.080 7.407 ( 0.000 -1.002 0.404) 1.080 7.777 ( 0.000 6.277 -1.966) 6.578 7.777 ( 0.000 6.277 1.966) 6.578 8.122 ( 0.000 -4.065 -0.845) 4.151 8.122 ( 0.000 -4.065 0.845) 4.151 8.389 ( 0.000 -2.760 -0.783) 2.869 8.389 ( 0.000 -2.760 0.783) 2.869 8.436 ( 0.000 -3.350 -0.213) 3.357 8.436 ( 0.000 -3.350 0.213) 3.357 8.929 ( 0.000 1.548 -2.349) 2.813 8.929 ( 0.000 1.548 2.349) 2.813 9.140 ( 0.000 -1.885 -1.309) 2.295 9.140 ( 0.000 -1.885 1.309) 2.295 9.662 ( 0.000 1.849 -1.357) 2.293 9.662 ( 0.000 1.849 1.357) 2.293 9.738 ( 0.000 -0.719 -1.823) 1.960 9.738 ( 0.000 -0.719 1.823) 1.960 ======================= Grid point 254 (78/84) ======================= q-point: ( 0.17 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( -0.274 3.146 -1.171) 3.368 1.071 ( -0.274 3.146 1.171) 3.368 1.166 ( -1.102 1.410 -0.778) 1.951 1.166 ( -1.102 1.410 0.778) 1.951 1.368 ( 1.505 5.278 -0.177) 5.492 1.368 ( 1.505 5.278 0.177) 5.492 1.446 ( -0.184 3.113 -0.970) 3.265 1.446 ( -0.184 3.113 0.970) 3.265 1.881 ( -3.147 -1.503 -1.154) 3.674 1.881 ( -3.147 -1.503 1.154) 3.674 2.051 ( 2.487 3.099 -0.365) 3.991 2.051 ( 2.487 3.099 0.365) 3.991 2.226 ( 1.323 -1.266 -1.375) 2.290 2.226 ( 1.323 -1.266 1.375) 2.290 2.414 ( 0.220 -10.192 -0.505) 10.207 2.414 ( 0.220 -10.192 0.505) 10.207 3.229 ( -1.594 11.564 -2.382) 11.914 3.229 ( -1.594 11.564 2.382) 11.914 3.813 ( -0.481 -7.061 -1.111) 7.164 3.813 ( -0.481 -7.061 1.111) 7.164 4.736 ( -1.488 8.514 -0.813) 8.681 4.736 ( -1.488 8.514 0.813) 8.681 4.821 ( 1.874 4.501 -0.893) 4.956 4.821 ( 1.874 4.501 0.893) 4.956 5.073 ( -1.979 10.970 -0.682) 11.168 5.073 ( -1.979 10.970 0.682) 11.168 5.212 ( 1.427 7.487 -0.416) 7.633 5.212 ( 1.427 7.487 0.416) 7.633 5.492 ( 2.010 -1.691 -3.005) 3.991 5.492 ( 2.010 -1.691 3.005) 3.991 5.897 ( -3.551 -1.647 -1.707) 4.271 5.897 ( -3.551 -1.647 1.707) 4.271 6.367 ( 2.141 2.498 -0.345) 3.308 6.367 ( 2.141 2.498 0.345) 3.308 6.597 ( -0.396 4.211 -4.568) 6.225 6.597 ( -0.396 4.211 4.568) 6.225 6.859 ( -0.371 -4.451 -1.786) 4.810 6.859 ( -0.371 -4.451 1.786) 4.810 7.013 ( -2.455 -5.148 -0.838) 5.764 7.013 ( -2.455 -5.148 0.838) 5.764 7.324 ( -2.327 1.546 -0.823) 2.912 7.324 ( -2.327 1.546 0.823) 2.912 7.402 ( -0.804 0.397 -0.694) 1.134 7.402 ( -0.804 0.397 0.694) 1.134 7.806 ( 2.724 5.171 -1.381) 6.006 7.806 ( 2.724 5.171 1.381) 6.006 8.145 ( 2.021 -3.577 -1.201) 4.281 8.145 ( 2.021 -3.577 1.201) 4.281 8.384 ( -0.608 -1.250 -0.852) 1.630 8.384 ( -0.608 -1.250 0.852) 1.630 8.451 ( 1.891 -4.120 -0.707) 4.588 8.451 ( 1.891 -4.120 0.707) 4.588 8.935 ( 0.596 0.968 -2.572) 2.811 8.935 ( 0.596 0.968 2.572) 2.811 9.123 ( -1.819 -1.808 -2.954) 3.912 9.123 ( -1.819 -1.808 2.954) 3.912 9.657 ( -0.423 2.156 -1.331) 2.568 9.657 ( -0.423 2.156 1.331) 2.568 9.738 ( 0.014 -0.713 -1.600) 1.752 9.738 ( 0.014 -0.713 1.600) 1.752 ======================= Grid point 256 (79/84) ======================= q-point: ( 0.33 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 118 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( -0.235 2.899 -0.783) 3.012 1.066 ( -0.235 2.899 0.783) 3.012 1.143 ( -1.123 1.559 -0.472) 1.978 1.143 ( -1.123 1.559 0.472) 1.978 1.401 ( 1.781 5.050 -0.838) 5.420 1.401 ( 1.781 5.050 0.838) 5.420 1.442 ( -0.316 2.885 -1.038) 3.082 1.442 ( -0.316 2.885 1.038) 3.082 1.821 ( -2.878 -1.331 -0.778) 3.265 1.821 ( -2.878 -1.331 0.778) 3.265 2.090 ( 1.444 4.446 -0.179) 4.678 2.090 ( 1.444 4.446 0.179) 4.678 2.261 ( 2.173 -5.758 -1.289) 6.288 2.261 ( 2.173 -5.758 1.289) 6.288 2.417 ( 0.029 -7.478 -0.866) 7.528 2.417 ( 0.029 -7.478 0.866) 7.528 3.195 ( -1.724 11.383 -1.422) 11.601 3.195 ( -1.724 11.383 1.422) 11.601 3.802 ( -0.572 -5.655 -0.550) 5.711 3.802 ( -0.572 -5.655 0.550) 5.711 4.716 ( -0.669 8.385 -0.684) 8.440 4.716 ( -0.669 8.385 0.684) 8.440 4.849 ( 1.008 4.553 -0.582) 4.699 4.849 ( 1.008 4.553 0.582) 4.699 5.050 ( -0.361 9.285 -1.373) 9.393 5.050 ( -0.361 9.285 1.373) 9.393 5.223 ( -0.258 7.193 -0.075) 7.198 5.223 ( -0.258 7.193 0.075) 7.198 5.537 ( 2.366 1.290 -2.360) 3.583 5.537 ( 2.366 1.290 2.360) 3.583 5.823 ( -3.750 -2.974 -2.239) 5.284 5.823 ( -3.750 -2.974 2.239) 5.284 6.415 ( 2.646 3.236 -0.744) 4.246 6.415 ( 2.646 3.236 0.744) 4.246 6.583 ( -1.095 3.151 -2.894) 4.416 6.583 ( -1.095 3.151 2.894) 4.416 6.861 ( 0.793 -4.816 -1.576) 5.129 6.861 ( 0.793 -4.816 1.576) 5.129 6.956 ( -3.292 -4.709 -0.944) 5.823 6.956 ( -3.292 -4.709 0.944) 5.823 7.288 ( -1.351 0.919 -0.631) 1.752 7.288 ( -1.351 0.919 0.631) 1.752 7.380 ( -1.264 1.453 -0.734) 2.061 7.380 ( -1.264 1.453 0.734) 2.061 7.858 ( 2.453 3.122 -0.894) 4.070 7.858 ( 2.453 3.122 0.894) 4.070 8.176 ( 0.952 -2.261 -1.572) 2.913 8.176 ( 0.952 -2.261 1.572) 2.913 8.374 ( -0.212 0.552 -1.321) 1.447 8.374 ( -0.212 0.552 1.321) 1.447 8.498 ( 2.538 -4.664 -0.272) 5.317 8.498 ( 2.538 -4.664 0.272) 5.317 8.953 ( 1.376 -0.087 -4.430) 4.639 8.953 ( 1.376 -0.087 4.430) 4.639 9.077 ( -2.936 -1.703 -4.692) 5.791 9.077 ( -2.936 -1.703 4.692) 5.791 9.649 ( -0.367 2.688 -0.848) 2.843 9.649 ( -0.367 2.688 0.848) 2.843 9.738 ( -0.049 -0.569 -0.922) 1.084 9.738 ( -0.049 -0.569 0.922) 1.084 ======================= Grid point 258 (80/84) ======================= q-point: (-0.50 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 0.000 2.795 0.000) 2.795 1.064 ( 0.000 2.795 0.000) 2.795 1.131 ( 0.000 1.602 -0.000) 1.602 1.131 ( 0.000 1.602 0.000) 1.602 1.424 ( -0.000 5.317 -0.000) 5.317 1.424 ( 0.000 5.317 0.000) 5.317 1.434 ( 0.000 2.411 -0.000) 2.411 1.434 ( 0.000 2.411 0.000) 2.411 1.791 ( 0.000 -1.316 0.000) 1.316 1.791 ( 0.000 -1.316 0.000) 1.316 2.103 ( 0.000 5.130 0.000) 5.130 2.103 ( 0.000 5.130 0.000) 5.130 2.286 ( 0.000 -8.797 0.000) 8.797 2.286 ( 0.000 -8.797 0.000) 8.797 2.416 ( 0.000 -5.185 0.000) 5.185 2.416 ( 0.000 -5.185 0.000) 5.185 3.177 ( 0.000 11.207 -0.000) 11.207 3.177 ( 0.000 11.207 0.000) 11.207 3.796 ( 0.000 -4.930 0.000) 4.930 3.796 ( 0.000 -4.930 0.000) 4.930 4.710 ( 0.000 8.272 0.000) 8.272 4.710 ( 0.000 8.272 0.000) 8.272 4.858 ( 0.000 4.780 -0.000) 4.780 4.858 ( 0.000 4.780 0.000) 4.780 5.050 ( 0.000 9.192 0.000) 9.192 5.050 ( 0.000 9.192 0.000) 9.192 5.216 ( 0.000 6.307 0.000) 6.307 5.216 ( 0.000 6.307 0.000) 6.307 5.563 ( 0.000 2.836 0.000) 2.836 5.563 ( 0.000 2.836 0.000) 2.836 5.783 ( 0.000 -3.725 -0.000) 3.725 5.783 ( 0.000 -3.725 0.000) 3.725 6.445 ( -0.000 4.027 -0.000) 4.027 6.445 ( 0.000 4.027 0.000) 4.027 6.568 ( 0.000 1.950 0.000) 1.950 6.568 ( 0.000 1.950 0.000) 1.950 6.881 ( 0.000 -4.775 -0.000) 4.775 6.881 ( 0.000 -4.775 0.000) 4.775 6.912 ( -0.000 -4.693 0.000) 4.693 6.912 ( 0.000 -4.693 0.000) 4.693 7.276 ( 0.000 0.765 0.000) 0.765 7.276 ( 0.000 0.765 0.000) 0.765 7.367 ( 0.000 1.815 0.000) 1.815 7.367 ( 0.000 1.815 0.000) 1.815 7.883 ( 0.000 2.036 0.000) 2.036 7.883 ( 0.000 2.036 0.000) 2.036 8.183 ( 0.000 -1.295 0.000) 1.295 8.183 ( 0.000 -1.295 0.000) 1.295 8.374 ( 0.000 1.189 0.000) 1.189 8.374 ( 0.000 1.189 0.000) 1.189 8.525 ( 0.000 -4.876 0.000) 4.876 8.525 ( 0.000 -4.876 0.000) 4.876 8.976 ( 0.000 -0.418 -0.000) 0.418 8.976 ( 0.000 -0.418 0.000) 0.418 9.037 ( 0.000 -1.805 -0.000) 1.805 9.037 ( -0.000 -1.805 0.000) 1.805 9.645 ( 0.000 2.920 0.000) 2.920 9.645 ( 0.000 2.920 0.000) 2.920 9.737 ( 0.000 -0.440 -0.000) 0.440 9.737 ( 0.000 -0.440 0.000) 0.440 ======================= Grid point 266 (81/84) ======================= q-point: ( 0.00 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 0.000 2.172 -0.548) 2.240 1.133 ( 0.000 2.172 0.548) 2.240 1.188 ( 0.000 -0.295 -0.486) 0.569 1.188 ( 0.000 -0.295 0.486) 0.569 1.480 ( 0.000 5.685 -0.310) 5.694 1.480 ( 0.000 5.685 0.310) 5.694 1.500 ( 0.000 1.624 -0.650) 1.749 1.500 ( 0.000 1.624 0.650) 1.749 1.827 ( 0.000 -4.781 -1.372) 4.974 1.827 ( 0.000 -4.781 1.372) 4.974 1.986 ( 0.000 -4.451 -1.416) 4.671 1.986 ( 0.000 -4.451 1.416) 4.671 2.221 ( 0.000 0.354 -0.242) 0.428 2.221 ( 0.000 0.354 0.242) 0.428 2.265 ( 0.000 -2.360 -0.304) 2.380 2.265 ( 0.000 -2.360 0.304) 2.380 3.463 ( 0.000 9.661 -1.254) 9.742 3.463 ( 0.000 9.661 1.254) 9.742 3.648 ( 0.000 -8.503 -0.780) 8.539 3.648 ( 0.000 -8.503 0.780) 8.539 4.828 ( 0.000 1.123 -0.869) 1.420 4.828 ( 0.000 1.123 0.869) 1.420 4.854 ( 0.000 0.821 -0.063) 0.823 4.854 ( 0.000 0.821 0.063) 0.823 5.229 ( 0.000 1.060 -0.411) 1.137 5.229 ( 0.000 1.060 0.411) 1.137 5.339 ( 0.000 4.989 -0.343) 5.000 5.339 ( 0.000 4.989 0.343) 5.000 5.488 ( 0.000 2.728 -1.337) 3.038 5.488 ( 0.000 2.728 1.337) 3.038 5.923 ( 0.000 -0.185 -0.353) 0.399 5.923 ( 0.000 -0.185 0.353) 0.399 6.383 ( 0.000 1.112 -0.550) 1.241 6.383 ( 0.000 1.112 0.550) 1.241 6.662 ( 0.000 1.633 -2.488) 2.976 6.662 ( 0.000 1.633 2.488) 2.976 6.814 ( 0.000 -0.958 -0.829) 1.267 6.814 ( 0.000 -0.958 0.829) 1.267 6.945 ( 0.000 -2.883 -0.584) 2.942 6.945 ( 0.000 -2.883 0.584) 2.942 7.386 ( 0.000 0.568 -0.004) 0.568 7.386 ( 0.000 0.568 0.004) 0.568 7.396 ( 0.000 -0.030 -0.366) 0.367 7.396 ( 0.000 -0.030 0.366) 0.367 7.898 ( 0.000 5.046 -1.500) 5.264 7.898 ( 0.000 5.046 1.500) 5.264 8.025 ( 0.000 -4.625 -0.020) 4.625 8.025 ( 0.000 -4.625 0.020) 4.625 8.357 ( 0.000 -0.077 -0.255) 0.267 8.357 ( 0.000 -0.077 0.255) 0.267 8.382 ( 0.000 -2.017 -0.671) 2.126 8.382 ( 0.000 -2.017 0.671) 2.126 8.964 ( 0.000 1.196 -0.537) 1.312 8.964 ( 0.000 1.196 0.537) 1.312 9.118 ( 0.000 -0.424 -0.394) 0.579 9.118 ( 0.000 -0.424 0.394) 0.579 9.678 ( 0.000 0.043 -0.527) 0.529 9.678 ( 0.000 0.043 0.527) 0.529 9.726 ( 0.000 -0.305 -0.651) 0.719 9.726 ( 0.000 -0.305 0.651) 0.719 ======================= Grid point 268 (82/84) ======================= q-point: ( 0.17 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( -0.428 2.143 -0.530) 2.249 1.129 ( -0.428 2.143 0.530) 2.249 1.177 ( -1.008 -0.271 -0.498) 1.156 1.177 ( -1.008 -0.271 0.498) 1.156 1.482 ( -0.004 4.351 -0.944) 4.452 1.482 ( -0.004 4.351 0.944) 4.452 1.499 ( -0.046 1.873 -0.581) 1.961 1.499 ( -0.046 1.873 0.581) 1.961 1.822 ( -0.537 -2.084 -1.929) 2.890 1.822 ( -0.537 -2.084 1.929) 2.890 1.990 ( 0.407 -6.818 -1.511) 6.996 1.990 ( 0.407 -6.818 1.511) 6.996 2.222 ( 0.160 1.401 -0.454) 1.481 2.222 ( 0.160 1.401 0.454) 1.481 2.277 ( 1.164 -3.070 -0.129) 3.286 2.277 ( 1.164 -3.070 0.129) 3.286 3.453 ( -1.007 10.197 -1.097) 10.305 3.453 ( -1.007 10.197 1.097) 10.305 3.647 ( -0.069 -8.753 -0.604) 8.774 3.647 ( -0.069 -8.753 0.604) 8.774 4.823 ( -0.519 1.913 -0.907) 2.180 4.823 ( -0.519 1.913 0.907) 2.180 4.857 ( 0.255 -0.237 -0.219) 0.411 4.857 ( 0.255 -0.237 0.219) 0.411 5.218 ( -0.573 2.976 -1.573) 3.414 5.218 ( -0.573 2.976 1.573) 3.414 5.344 ( 0.130 3.559 -0.830) 3.657 5.344 ( 0.130 3.559 0.830) 3.657 5.524 ( 3.422 2.781 -0.937) 4.507 5.524 ( 3.422 2.781 0.937) 4.507 5.877 ( -4.540 -0.415 -0.676) 4.609 5.877 ( -4.540 -0.415 0.676) 4.609 6.408 ( 2.509 1.189 -0.361) 2.800 6.408 ( 2.509 1.189 0.361) 2.800 6.652 ( -1.137 1.300 -2.141) 2.751 6.652 ( -1.137 1.300 2.141) 2.751 6.805 ( -0.770 -1.063 -0.835) 1.556 6.805 ( -0.770 -1.063 0.835) 1.556 6.928 ( -1.778 -2.583 -0.569) 3.186 6.928 ( -1.778 -2.583 0.569) 3.186 7.357 ( -2.133 1.700 -0.310) 2.745 7.357 ( -2.133 1.700 0.310) 2.745 7.392 ( -0.916 -1.235 -0.812) 1.739 7.392 ( -0.916 -1.235 0.812) 1.739 7.920 ( 1.999 5.182 -1.345) 5.714 7.920 ( 1.999 5.182 1.345) 5.714 8.051 ( 2.388 -4.701 -0.357) 5.285 8.051 ( 2.388 -4.701 0.357) 5.285 8.366 ( 0.749 -0.326 -0.559) 0.990 8.366 ( 0.749 -0.326 0.559) 0.990 8.398 ( 1.821 -1.395 -0.476) 2.343 8.398 ( 1.821 -1.395 0.476) 2.343 8.958 ( -0.448 0.854 -0.855) 1.289 8.958 ( -0.448 0.854 0.855) 1.289 9.102 ( -1.762 -0.406 -0.976) 2.054 9.102 ( -1.762 -0.406 0.976) 2.054 9.680 ( 0.244 0.280 -0.718) 0.809 9.680 ( 0.244 0.280 0.718) 0.809 9.724 ( -0.206 -0.431 -0.814) 0.944 9.724 ( -0.206 -0.431 0.814) 0.944 ======================= Grid point 270 (83/84) ======================= q-point: ( 0.33 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 118 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( -0.331 2.136 -0.393) 2.197 1.121 ( -0.331 2.136 0.393) 2.197 1.156 ( -1.076 -0.253 -0.393) 1.174 1.156 ( -1.076 -0.253 0.393) 1.174 1.478 ( -0.284 2.356 -0.679) 2.468 1.478 ( -0.284 2.356 0.679) 2.468 1.500 ( 0.008 1.412 -0.325) 1.449 1.500 ( 0.008 1.412 0.325) 1.449 1.810 ( -0.643 3.005 -1.489) 3.414 1.810 ( -0.643 3.005 1.489) 3.414 2.001 ( 0.662 -10.866 -1.002) 10.932 2.001 ( 0.662 -10.866 1.002) 10.932 2.227 ( 0.308 2.966 -0.274) 2.994 2.227 ( 0.308 2.966 0.274) 2.994 2.301 ( 1.156 -4.087 -0.090) 4.248 2.301 ( 1.156 -4.087 0.090) 4.248 3.432 ( -1.111 11.321 -0.635) 11.394 3.432 ( -1.111 11.321 0.635) 11.394 3.645 ( -0.116 -9.236 -0.275) 9.241 3.645 ( -0.116 -9.236 0.275) 9.241 4.813 ( -0.435 2.782 -0.634) 2.886 4.813 ( -0.435 2.782 0.634) 2.886 4.862 ( 0.274 -1.608 -0.165) 1.640 4.862 ( 0.274 -1.608 0.165) 1.640 5.225 ( 1.392 5.384 -2.152) 5.963 5.225 ( 1.392 5.384 2.152) 5.963 5.334 ( -1.354 2.679 -1.031) 3.174 5.334 ( -1.354 2.679 1.031) 3.174 5.595 ( 3.851 2.657 -0.329) 4.691 5.595 ( 3.851 2.657 0.329) 4.691 5.779 ( -5.273 -1.137 -0.982) 5.483 5.779 ( -5.273 -1.137 0.982) 5.483 6.467 ( 3.583 1.473 -0.056) 3.874 6.467 ( 3.583 1.473 0.056) 3.874 6.615 ( -2.821 0.400 -1.216) 3.098 6.615 ( -2.821 0.400 1.216) 3.098 6.800 ( 0.578 -1.276 -0.772) 1.599 6.800 ( 0.578 -1.276 0.772) 1.599 6.883 ( -2.845 -2.047 -0.554) 3.548 6.883 ( -2.845 -2.047 0.554) 3.548 7.323 ( -1.283 2.268 -0.496) 2.653 7.323 ( -1.283 2.268 0.496) 2.653 7.370 ( -1.109 -1.825 -0.910) 2.321 7.370 ( -1.109 -1.825 0.910) 2.321 7.958 ( 1.772 5.639 -0.878) 5.976 7.958 ( 1.772 5.639 0.878) 5.976 8.090 ( 1.397 -5.152 -0.614) 5.373 8.090 ( 1.397 -5.152 0.614) 5.373 8.388 ( 1.646 0.394 -0.650) 1.813 8.388 ( 1.646 0.394 0.650) 1.813 8.437 ( 1.756 -1.361 -0.385) 2.254 8.437 ( 1.756 -1.361 0.385) 2.254 8.957 ( 0.677 0.284 -1.648) 1.804 8.957 ( 0.677 0.284 1.648) 1.804 9.055 ( -3.114 -0.457 -1.624) 3.541 9.055 ( -3.114 -0.457 1.624) 3.541 9.686 ( 0.317 0.955 -0.760) 1.261 9.686 ( 0.317 0.955 0.760) 1.261 9.720 ( -0.249 -0.871 -0.822) 1.224 9.720 ( -0.249 -0.871 0.822) 1.224 ======================= Grid point 272 (84/84) ======================= q-point: (-0.50 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.43e-04 3.43e-04 3.43e-04 3.43e-04 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 0.000 2.214 0.000) 2.214 1.118 ( 0.000 2.214 0.000) 2.214 1.145 ( 0.000 -0.313 -0.000) 0.313 1.145 ( 0.000 -0.313 0.000) 0.313 1.475 ( 0.000 1.789 0.000) 1.789 1.475 ( 0.000 1.789 0.000) 1.789 1.499 ( 0.000 0.663 -0.000) 0.663 1.499 ( 0.000 0.663 0.000) 0.663 1.803 ( 0.000 5.299 -0.000) 5.299 1.803 ( 0.000 5.299 0.000) 5.299 2.008 ( 0.000 -12.489 0.000) 12.489 2.008 ( 0.000 -12.489 0.000) 12.489 2.230 ( 0.000 3.573 -0.000) 3.573 2.230 ( 0.000 3.573 0.000) 3.573 2.313 ( 0.000 -4.502 0.000) 4.502 2.313 ( 0.000 -4.502 0.000) 4.502 3.420 ( 0.000 11.923 -0.000) 11.923 3.420 ( 0.000 11.923 0.000) 11.923 3.644 ( 0.000 -9.477 -0.000) 9.477 3.644 ( 0.000 -9.477 0.000) 9.477 4.809 ( 0.000 3.101 0.000) 3.101 4.809 ( 0.000 3.101 0.000) 3.101 4.865 ( 0.000 -2.163 -0.000) 2.163 4.865 ( 0.000 -2.163 0.000) 2.163 5.251 ( 0.000 7.459 -0.000) 7.459 5.251 ( 0.000 7.459 0.000) 7.459 5.309 ( 0.000 1.572 0.000) 1.572 5.309 ( -0.000 1.572 0.000) 1.572 5.646 ( -0.000 3.958 0.000) 3.958 5.646 ( 0.000 3.958 0.000) 3.958 5.713 ( -0.000 -3.050 -0.000) 3.050 5.713 ( 0.000 -3.050 0.000) 3.050 6.520 ( -0.000 3.077 0.000) 3.077 6.520 ( 0.000 3.077 0.000) 3.077 6.569 ( -0.000 -1.536 0.000) 1.536 6.569 ( 0.000 -1.536 0.000) 1.536 6.823 ( 0.000 -0.930 -0.000) 0.930 6.823 ( 0.000 -0.930 0.000) 0.930 6.837 ( -0.000 -2.293 0.000) 2.293 6.837 ( 0.000 -2.293 0.000) 2.293 7.311 ( 0.000 2.370 0.000) 2.370 7.311 ( 0.000 2.370 0.000) 2.370 7.359 ( 0.000 -1.876 -0.000) 1.876 7.359 ( 0.000 -1.876 0.000) 1.876 7.976 ( 0.000 6.098 0.000) 6.098 7.976 ( 0.000 6.098 0.000) 6.098 8.102 ( 0.000 -5.632 0.000) 5.632 8.102 ( 0.000 -5.632 0.000) 5.632 8.410 ( 0.000 1.838 0.000) 1.838 8.410 ( 0.000 1.838 0.000) 1.838 8.451 ( 0.000 -2.468 0.000) 2.468 8.451 ( 0.000 -2.468 0.000) 2.468 8.982 ( 0.000 0.866 -0.000) 0.866 8.982 ( 0.000 0.866 0.000) 0.866 9.005 ( 0.000 -1.306 -0.000) 1.306 9.005 ( -0.000 -1.306 0.000) 1.306 9.689 ( -0.000 1.510 0.000) 1.510 9.689 ( 0.000 1.510 0.000) 1.510 9.717 ( 0.000 -1.304 -0.000) 1.304 9.717 ( 0.000 -1.304 0.000) 1.304 =================== 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 3/18720 10.0 27.244 46.313 18.533 0.000 0.000 0.000 3/18720 20.0 8.645 23.758 5.664 0.000 0.000 0.000 3/18720 30.0 4.929 17.401 3.240 0.000 0.000 0.000 3/18720 40.0 3.443 14.200 2.267 0.000 0.000 0.000 3/18720 50.0 2.636 11.985 1.739 0.000 0.000 0.000 3/18720 60.0 2.125 10.276 1.408 0.000 0.000 0.000 3/18720 70.0 1.774 8.925 1.182 0.000 0.000 0.000 3/18720 80.0 1.521 7.849 1.019 0.000 0.000 0.000 3/18720 90.0 1.330 6.984 0.896 0.000 0.000 0.000 3/18720 100.0 1.182 6.281 0.801 0.000 0.000 0.000 3/18720 110.0 1.064 5.701 0.724 0.000 0.000 0.000 3/18720 120.0 0.967 5.217 0.662 0.000 0.000 0.000 3/18720 130.0 0.888 4.808 0.610 0.000 0.000 0.000 3/18720 140.0 0.820 4.457 0.566 0.000 0.000 0.000 3/18720 150.0 0.763 4.154 0.528 0.000 0.000 0.000 3/18720 160.0 0.713 3.890 0.495 0.000 0.000 0.000 3/18720 170.0 0.669 3.657 0.466 0.000 0.000 0.000 3/18720 180.0 0.631 3.451 0.440 0.000 0.000 0.000 3/18720 190.0 0.596 3.267 0.417 0.000 0.000 0.000 3/18720 200.0 0.566 3.101 0.396 0.000 0.000 0.000 3/18720 210.0 0.538 2.952 0.377 0.000 0.000 0.000 3/18720 220.0 0.513 2.816 0.360 0.000 0.000 0.000 3/18720 230.0 0.490 2.693 0.345 0.000 0.000 0.000 3/18720 240.0 0.470 2.580 0.331 0.000 0.000 0.000 3/18720 250.0 0.451 2.476 0.318 0.000 0.000 0.000 3/18720 260.0 0.433 2.380 0.305 0.000 0.000 0.000 3/18720 270.0 0.417 2.291 0.294 0.000 0.000 0.000 3/18720 280.0 0.402 2.209 0.284 0.000 0.000 0.000 3/18720 290.0 0.388 2.132 0.274 0.000 0.000 0.000 3/18720 300.0 0.375 2.061 0.265 0.000 0.000 0.000 3/18720 310.0 0.363 1.994 0.257 0.000 0.000 0.000 3/18720 320.0 0.351 1.932 0.249 0.000 0.000 0.000 3/18720 330.0 0.341 1.873 0.241 0.000 0.000 0.000 3/18720 340.0 0.330 1.818 0.234 0.000 0.000 0.000 3/18720 350.0 0.321 1.766 0.228 0.000 0.000 0.000 3/18720 360.0 0.312 1.716 0.221 0.000 0.000 0.000 3/18720 370.0 0.304 1.670 0.215 0.000 0.000 0.000 3/18720 380.0 0.296 1.626 0.210 0.000 0.000 0.000 3/18720 390.0 0.288 1.584 0.204 0.000 0.000 0.000 3/18720 400.0 0.281 1.544 0.199 0.000 0.000 0.000 3/18720 410.0 0.274 1.507 0.195 0.000 0.000 0.000 3/18720 420.0 0.267 1.471 0.190 0.000 0.000 0.000 3/18720 430.0 0.261 1.437 0.186 0.000 0.000 0.000 3/18720 440.0 0.255 1.404 0.181 0.000 0.000 0.000 3/18720 450.0 0.249 1.373 0.177 0.000 0.000 0.000 3/18720 460.0 0.244 1.343 0.174 0.000 0.000 0.000 3/18720 470.0 0.239 1.314 0.170 0.000 0.000 0.000 3/18720 480.0 0.234 1.287 0.166 0.000 0.000 0.000 3/18720 490.0 0.229 1.261 0.163 0.000 0.000 0.000 3/18720 500.0 0.224 1.235 0.160 0.000 0.000 0.000 3/18720 510.0 0.220 1.211 0.157 0.000 0.000 0.000 3/18720 520.0 0.216 1.188 0.154 0.000 0.000 0.000 3/18720 530.0 0.212 1.165 0.151 0.000 0.000 0.000 3/18720 540.0 0.208 1.144 0.148 0.000 0.000 0.000 3/18720 550.0 0.204 1.123 0.145 0.000 0.000 0.000 3/18720 560.0 0.200 1.103 0.143 0.000 0.000 0.000 3/18720 570.0 0.197 1.084 0.140 0.000 0.000 0.000 3/18720 580.0 0.193 1.065 0.138 0.000 0.000 0.000 3/18720 590.0 0.190 1.047 0.136 0.000 0.000 0.000 3/18720 600.0 0.187 1.029 0.133 0.000 0.000 0.000 3/18720 610.0 0.184 1.013 0.131 0.000 0.000 0.000 3/18720 620.0 0.181 0.996 0.129 0.000 0.000 0.000 3/18720 630.0 0.178 0.980 0.127 0.000 0.000 0.000 3/18720 640.0 0.175 0.965 0.125 0.000 0.000 0.000 3/18720 650.0 0.173 0.950 0.123 0.000 0.000 0.000 3/18720 660.0 0.170 0.936 0.121 0.000 0.000 0.000 3/18720 670.0 0.167 0.922 0.119 0.000 0.000 0.000 3/18720 680.0 0.165 0.908 0.118 0.000 0.000 0.000 3/18720 690.0 0.163 0.895 0.116 0.000 0.000 0.000 3/18720 700.0 0.160 0.882 0.114 0.000 0.000 0.000 3/18720 710.0 0.158 0.870 0.113 0.000 0.000 0.000 3/18720 720.0 0.156 0.858 0.111 0.000 0.000 0.000 3/18720 730.0 0.154 0.846 0.110 0.000 0.000 0.000 3/18720 740.0 0.152 0.835 0.108 0.000 0.000 0.000 3/18720 750.0 0.150 0.824 0.107 0.000 0.000 0.000 3/18720 760.0 0.148 0.813 0.105 0.000 0.000 0.000 3/18720 770.0 0.146 0.802 0.104 0.000 0.000 0.000 3/18720 780.0 0.144 0.792 0.103 0.000 0.000 0.000 3/18720 790.0 0.142 0.782 0.101 0.000 0.000 0.000 3/18720 800.0 0.140 0.772 0.100 0.000 0.000 0.000 3/18720 810.0 0.139 0.763 0.099 0.000 0.000 0.000 3/18720 820.0 0.137 0.753 0.098 0.000 0.000 0.000 3/18720 830.0 0.135 0.744 0.096 0.000 0.000 0.000 3/18720 840.0 0.134 0.736 0.095 0.000 0.000 0.000 3/18720 850.0 0.132 0.727 0.094 0.000 0.000 0.000 3/18720 860.0 0.130 0.718 0.093 0.000 0.000 0.000 3/18720 870.0 0.129 0.710 0.092 0.000 0.000 0.000 3/18720 880.0 0.128 0.702 0.091 0.000 0.000 0.000 3/18720 890.0 0.126 0.694 0.090 0.000 0.000 0.000 3/18720 900.0 0.125 0.687 0.089 0.000 0.000 0.000 3/18720 910.0 0.123 0.679 0.088 0.000 0.000 0.000 3/18720 920.0 0.122 0.672 0.087 0.000 0.000 0.000 3/18720 930.0 0.121 0.664 0.086 0.000 0.000 0.000 3/18720 940.0 0.119 0.657 0.085 0.000 0.000 0.000 3/18720 950.0 0.118 0.650 0.084 0.000 0.000 0.000 3/18720 960.0 0.117 0.644 0.083 0.000 0.000 0.000 3/18720 970.0 0.116 0.637 0.083 0.000 0.000 0.000 3/18720 980.0 0.115 0.631 0.082 0.000 0.000 0.000 3/18720 990.0 0.113 0.624 0.081 0.000 0.000 0.000 3/18720 1000.0 0.112 0.618 0.080 0.000 0.000 0.000 3/18720 Thermal conductivity related properties were written into "kappa-m6134.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:54:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|