----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 00:44:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.239188071699417 0.000000000000000 0.000000000000000 b -4.619594035849708 8.001371580433856 0.000000000000000 c 0.000000000000000 0.000000000000000 5.592286720000000 Atomic positions (fractional): *1 Dy 0.33333333333333 0.66666666666667 0.25000000000000 162.500 2 Dy 0.66666666666667 0.33333333333333 0.75000000000000 162.500 *3 Cl 0.29474767529922 0.90588989824927 0.75000000000000 35.453 4 Cl 0.61114222295005 0.70525232470078 0.75000000000000 35.453 5 Cl 0.09411010175073 0.38885777704995 0.75000000000000 35.453 6 Cl 0.90588989824927 0.61114222295005 0.25000000000000 35.453 7 Cl 0.38885777704995 0.29474767529922 0.25000000000000 35.453 8 Cl 0.70525232470078 0.09411010175073 0.25000000000000 35.453 *9 O 0.19291518304028 0.97960817630810 0.75000000000000 15.999 *10 O 0.52715062985117 0.97197877444968 0.25000000000000 15.999 *11 O 0.25780190798454 0.79792954834253 0.96007939836928 15.999 12 O 0.25780190798454 0.79792954834253 0.53992060163072 15.999 13 O 0.02802122555032 0.55517185540148 0.25000000000000 15.999 14 O 0.54012764035798 0.74219809201546 0.53992060163072 15.999 15 O 0.54012764035798 0.74219809201546 0.96007939836928 15.999 16 O 0.78669299326782 0.80708481695972 0.75000000000000 15.999 17 O 0.20207045165748 0.45987235964202 0.96007939836928 15.999 18 O 0.20207045165748 0.45987235964202 0.53992060163072 15.999 19 O 0.97960817630810 0.78669299326782 0.25000000000000 15.999 20 O 0.55517185540148 0.52715062985117 0.75000000000000 15.999 21 O 0.44482814459851 0.47284937014883 0.25000000000000 15.999 22 O 0.02039182369190 0.21330700673218 0.75000000000000 15.999 23 O 0.79792954834253 0.54012764035798 0.46007939836928 15.999 24 O 0.79792954834253 0.54012764035798 0.03992060163073 15.999 25 O 0.21330700673218 0.19291518304028 0.25000000000000 15.999 26 O 0.45987235964202 0.25780190798454 0.46007939836928 15.999 27 O 0.45987235964202 0.25780190798454 0.03992060163073 15.999 28 O 0.97197877444968 0.44482814459851 0.75000000000000 15.999 29 O 0.74219809201546 0.20207045165748 0.03992060163073 15.999 30 O 0.74219809201546 0.20207045165748 0.46007939836928 15.999 31 O 0.47284937014883 0.02802122555032 0.75000000000000 15.999 32 O 0.80708481695972 0.02039182369190 0.25000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.239188071699417 0.000000000000000 0.000000000000000 b -4.619594035849708 8.001371580433856 0.000000000000000 c 0.000000000000000 0.000000000000000 5.592286720000000 Atomic positions (fractional): *1 Dy 0.33333333333333 0.66666666666667 0.25000000000000 162.500 > 1 2 Dy 0.66666666666667 0.33333333333333 0.75000000000000 162.500 > 2 *3 Cl 0.29474767529922 0.90588989824927 0.75000000000000 35.453 > 3 4 Cl 0.61114222295005 0.70525232470078 0.75000000000000 35.453 > 4 5 Cl 0.09411010175073 0.38885777704995 0.75000000000000 35.453 > 5 6 Cl 0.90588989824927 0.61114222295005 0.25000000000000 35.453 > 6 7 Cl 0.38885777704995 0.29474767529922 0.25000000000000 35.453 > 7 8 Cl 0.70525232470078 0.09411010175073 0.25000000000000 35.453 > 8 *9 O 0.19291518304028 0.97960817630810 0.75000000000000 15.999 > 9 *10 O 0.52715062985117 0.97197877444968 0.25000000000000 15.999 > 10 *11 O 0.25780190798454 0.79792954834253 0.96007939836928 15.999 > 11 12 O 0.25780190798454 0.79792954834253 0.53992060163072 15.999 > 12 13 O 0.02802122555032 0.55517185540148 0.25000000000000 15.999 > 13 14 O 0.54012764035798 0.74219809201546 0.53992060163072 15.999 > 14 15 O 0.54012764035798 0.74219809201546 0.96007939836928 15.999 > 15 16 O 0.78669299326782 0.80708481695972 0.75000000000000 15.999 > 16 17 O 0.20207045165748 0.45987235964202 0.96007939836928 15.999 > 17 18 O 0.20207045165748 0.45987235964202 0.53992060163072 15.999 > 18 19 O 0.97960817630810 0.78669299326782 0.25000000000000 15.999 > 19 20 O 0.55517185540148 0.52715062985117 0.75000000000000 15.999 > 20 21 O 0.44482814459851 0.47284937014883 0.25000000000000 15.999 > 21 22 O 0.02039182369190 0.21330700673218 0.75000000000000 15.999 > 22 23 O 0.79792954834253 0.54012764035798 0.46007939836928 15.999 > 23 24 O 0.79792954834253 0.54012764035798 0.03992060163073 15.999 > 24 25 O 0.21330700673218 0.19291518304028 0.25000000000000 15.999 > 25 26 O 0.45987235964202 0.25780190798454 0.46007939836928 15.999 > 26 27 O 0.45987235964202 0.25780190798454 0.03992060163073 15.999 > 27 28 O 0.97197877444968 0.44482814459851 0.75000000000000 15.999 > 28 29 O 0.74219809201546 0.20207045165748 0.03992060163073 15.999 > 29 30 O 0.74219809201546 0.20207045165748 0.46007939836928 15.999 > 30 31 O 0.47284937014883 0.02802122555032 0.75000000000000 15.999 > 31 32 O 0.80708481695972 0.02039182369190 0.25000000000000 15.999 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.239188071699417 0.000000000000000 0.000000000000000 b -4.619594035849708 8.001371580433856 0.000000000000000 c 0.000000000000000 0.000000000000000 11.184573439999999 Atomic positions (fractional): *1 Dy 0.33333333333333 0.66666666666667 0.12500000000000 162.500 > 1 2 Dy 0.33333333333333 0.66666666666667 0.62500000000000 162.500 > 1 3 Dy 0.66666666666667 0.33333333333333 0.37500000000000 162.500 > 2 4 Dy 0.66666666666667 0.33333333333333 0.87500000000000 162.500 > 2 *5 Cl 0.29474767529922 0.90588989824927 0.37500000000000 35.453 > 3 6 Cl 0.29474767529922 0.90588989824927 0.87500000000000 35.453 > 3 7 Cl 0.61114222295005 0.70525232470078 0.37500000000000 35.453 > 4 8 Cl 0.61114222295005 0.70525232470078 0.87500000000000 35.453 > 4 9 Cl 0.09411010175073 0.38885777704995 0.37500000000000 35.453 > 5 10 Cl 0.09411010175073 0.38885777704995 0.87500000000000 35.453 > 5 11 Cl 0.90588989824927 0.61114222295005 0.12500000000000 35.453 > 6 12 Cl 0.90588989824927 0.61114222295005 0.62500000000000 35.453 > 6 13 Cl 0.38885777704995 0.29474767529922 0.12500000000000 35.453 > 7 14 Cl 0.38885777704995 0.29474767529922 0.62500000000000 35.453 > 7 15 Cl 0.70525232470078 0.09411010175073 0.12500000000000 35.453 > 8 16 Cl 0.70525232470078 0.09411010175073 0.62500000000000 35.453 > 8 *17 O 0.19291518304028 0.97960817630810 0.37500000000000 15.999 > 9 18 O 0.19291518304028 0.97960817630810 0.87500000000000 15.999 > 9 *19 O 0.52715062985117 0.97197877444968 0.12500000000000 15.999 > 10 20 O 0.52715062985117 0.97197877444968 0.62500000000000 15.999 > 10 *21 O 0.25780190798454 0.79792954834253 0.48003969918464 15.999 > 11 22 O 0.25780190798454 0.79792954834253 0.98003969918464 15.999 > 11 23 O 0.25780190798454 0.79792954834253 0.26996030081536 15.999 > 12 24 O 0.25780190798454 0.79792954834253 0.76996030081536 15.999 > 12 25 O 0.02802122555032 0.55517185540148 0.12500000000000 15.999 > 13 26 O 0.02802122555032 0.55517185540148 0.62500000000000 15.999 > 13 27 O 0.54012764035798 0.74219809201546 0.26996030081536 15.999 > 14 28 O 0.54012764035798 0.74219809201546 0.76996030081536 15.999 > 14 29 O 0.54012764035798 0.74219809201546 0.48003969918464 15.999 > 15 30 O 0.54012764035798 0.74219809201546 0.98003969918464 15.999 > 15 31 O 0.78669299326782 0.80708481695972 0.37500000000000 15.999 > 16 32 O 0.78669299326782 0.80708481695972 0.87500000000000 15.999 > 16 33 O 0.20207045165748 0.45987235964202 0.48003969918464 15.999 > 17 34 O 0.20207045165748 0.45987235964202 0.98003969918464 15.999 > 17 35 O 0.20207045165748 0.45987235964202 0.26996030081536 15.999 > 18 36 O 0.20207045165748 0.45987235964202 0.76996030081536 15.999 > 18 37 O 0.97960817630810 0.78669299326782 0.12500000000000 15.999 > 19 38 O 0.97960817630810 0.78669299326782 0.62500000000000 15.999 > 19 39 O 0.55517185540148 0.52715062985117 0.37500000000000 15.999 > 20 40 O 0.55517185540148 0.52715062985117 0.87500000000000 15.999 > 20 41 O 0.44482814459851 0.47284937014883 0.12500000000000 15.999 > 21 42 O 0.44482814459851 0.47284937014883 0.62500000000000 15.999 > 21 43 O 0.02039182369190 0.21330700673218 0.37500000000000 15.999 > 22 44 O 0.02039182369190 0.21330700673218 0.87500000000000 15.999 > 22 45 O 0.79792954834253 0.54012764035798 0.23003969918464 15.999 > 23 46 O 0.79792954834253 0.54012764035798 0.73003969918464 15.999 > 23 47 O 0.79792954834253 0.54012764035798 0.01996030081536 15.999 > 24 48 O 0.79792954834253 0.54012764035798 0.51996030081536 15.999 > 24 49 O 0.21330700673218 0.19291518304028 0.12500000000000 15.999 > 25 50 O 0.21330700673218 0.19291518304028 0.62500000000000 15.999 > 25 51 O 0.45987235964202 0.25780190798454 0.23003969918464 15.999 > 26 52 O 0.45987235964202 0.25780190798454 0.73003969918464 15.999 > 26 53 O 0.45987235964202 0.25780190798454 0.01996030081536 15.999 > 27 54 O 0.45987235964202 0.25780190798454 0.51996030081536 15.999 > 27 55 O 0.97197877444968 0.44482814459851 0.37500000000000 15.999 > 28 56 O 0.97197877444968 0.44482814459851 0.87500000000000 15.999 > 28 57 O 0.74219809201546 0.20207045165748 0.01996030081536 15.999 > 29 58 O 0.74219809201546 0.20207045165748 0.51996030081536 15.999 > 29 59 O 0.74219809201546 0.20207045165748 0.23003969918464 15.999 > 30 60 O 0.74219809201546 0.20207045165748 0.73003969918464 15.999 > 30 61 O 0.47284937014883 0.02802122555032 0.37500000000000 15.999 > 31 62 O 0.47284937014883 0.02802122555032 0.87500000000000 15.999 > 31 63 O 0.80708481695972 0.02039182369190 0.12500000000000 15.999 > 32 64 O 0.80708481695972 0.02039182369190 0.62500000000000 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6725176 0.0000004 0.0000000 -0.0000004 2.6725176 0.0000000 0.0000000 0.0000000 2.8674745 -------------------------- Born effective charges -------------------------- 1 Dy 4.1831176 0.6266629 0.0000000 -0.6266629 4.1831176 0.0000000 0.0000000 0.0000000 5.4342980 2 Dy 4.1831176 0.6266629 0.0000000 -0.6266629 4.1831176 0.0000000 0.0000000 0.0000000 5.4342980 3 Cl 2.7571925 -0.3119360 0.0000000 0.5569467 4.0878483 0.0000000 0.0000000 0.0000000 3.9641279 4 Cl 3.6490916 -1.0718848 0.0000000 -0.2030022 3.1959492 0.0000000 0.0000000 0.0000000 3.9641279 5 Cl 3.8612771 0.0804968 0.0000000 0.9493795 2.9837638 0.0000000 0.0000000 0.0000000 3.9641279 6 Cl 3.8612771 0.0804968 0.0000000 0.9493795 2.9837638 0.0000000 0.0000000 0.0000000 3.9641279 7 Cl 3.6490916 -1.0718848 0.0000000 -0.2030022 3.1959492 0.0000000 0.0000000 0.0000000 3.9641279 8 Cl 2.7571925 -0.3119360 0.0000000 0.5569467 4.0878483 0.0000000 0.0000000 0.0000000 3.9641279 9 O -1.0422669 0.2969120 0.0000000 0.2366438 -0.8273635 0.0000000 0.0000000 0.0000000 -0.6382075 10 O -1.1273997 -0.5324318 0.0000000 -0.9406776 -2.1187323 0.0000000 0.0000000 0.0000000 -0.7565394 11 O -0.7852874 0.2379683 -0.3560004 0.2466716 -1.4737243 0.9341031 -0.4468640 1.0088161 -2.1904068 12 O -0.7852874 0.2379683 0.3560004 0.2466716 -1.4737243 -0.9341031 0.4468640 -1.0088161 -2.1904068 13 O -2.5087742 0.1431406 0.0000000 -0.2651052 -0.7373578 0.0000000 0.0000000 0.0000000 -0.7565394 14 O -1.5114703 0.1725903 -0.9869572 0.1812936 -0.7475414 0.1587461 -1.0970923 0.1174125 -2.1904068 15 O -1.5114703 0.1725903 0.9869572 0.1812936 -0.7475414 -0.1587461 1.0970923 -0.1174125 -2.1904068 16 O -1.1121258 -0.1963108 0.0000000 -0.2565790 -0.7575046 0.0000000 0.0000000 0.0000000 -0.6382075 17 O -1.0917599 -0.4236136 -0.6309568 -0.4149102 -1.1672519 -0.7753569 -0.6502284 -0.8914036 -2.1904068 18 O -1.0917599 -0.4236136 0.6309568 -0.4149102 -1.1672519 0.7753569 0.6502284 0.8914036 -2.1904068 19 O -0.6500529 -0.0101989 0.0000000 -0.0704672 -1.2195775 0.0000000 0.0000000 0.0000000 -0.6382075 20 O -1.2330241 1.0016599 0.0000000 0.5934141 -2.0131079 0.0000000 0.0000000 0.0000000 -0.7565394 21 O -1.2330241 1.0016599 0.0000000 0.5934141 -2.0131079 0.0000000 0.0000000 0.0000000 -0.7565394 22 O -0.6500529 -0.0101989 0.0000000 -0.0704672 -1.2195775 0.0000000 0.0000000 0.0000000 -0.6382075 23 O -1.0917599 -0.4236136 0.6309568 -0.4149102 -1.1672519 0.7753569 0.6502284 0.8914036 -2.1904068 24 O -1.0917599 -0.4236136 -0.6309568 -0.4149102 -1.1672519 -0.7753569 -0.6502284 -0.8914036 -2.1904068 25 O -1.1121258 -0.1963108 0.0000000 -0.2565790 -0.7575046 0.0000000 0.0000000 0.0000000 -0.6382075 26 O -1.5114703 0.1725903 -0.9869572 0.1812936 -0.7475414 0.1587461 -1.0970923 0.1174125 -2.1904068 27 O -1.5114703 0.1725903 0.9869572 0.1812936 -0.7475414 -0.1587461 1.0970923 -0.1174125 -2.1904068 28 O -2.5087742 0.1431406 0.0000000 -0.2651052 -0.7373578 0.0000000 0.0000000 0.0000000 -0.7565394 29 O -0.7852874 0.2379683 -0.3560004 0.2466716 -1.4737243 0.9341031 -0.4468640 1.0088161 -2.1904068 30 O -0.7852874 0.2379683 0.3560004 0.2466716 -1.4737243 -0.9341031 0.4468640 -1.0088161 -2.1904068 31 O -1.1273997 -0.5324318 0.0000000 -0.9406776 -2.1187323 0.0000000 0.0000000 0.0000000 -0.7565394 32 O -1.0422669 0.2969120 0.0000000 0.2366438 -0.8273635 0.0000000 0.0000000 0.0000000 -0.6382075 ---------------------------------------------------------------------------- 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: 192/192 Permutation basis: 9312/9312 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 810 Number of blocks in projector: 363 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 112 Use standard eigh solver. Tree of FC basis block matrices: - (810, 784), data: False |-- (112, 107), data: True |-- (274, 270), data: True |-- (424, 407), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 320 - Time: 0.451 Solver_block: 200 / 320 - Time: 0.454 Solver_block: 300 / 320 - Time: 0.451 Solver_block: 320 / 320 - Time: 0.115 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.486 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 192/192 Permutation basis: 9312/9312 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 810 Number of blocks in projector: 363 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 112 Use standard eigh solver. Tree of FC basis block matrices: - (810, 784), data: False |-- (112, 107), data: True |-- (274, 270), data: True |-- (424, 407), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) 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 2026-01-09 00:44:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:44:44]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.239188071699417 0.000000000000000 0.000000000000000 b -4.619594035849708 8.001371580433856 0.000000000000000 c 0.000000000000000 0.000000000000000 5.592286720000000 Atomic positions (fractional): 1 Dy 0.33333333333333 0.66666666666667 0.25000000000000 162.500 2 Dy 0.66666666666667 0.33333333333333 0.75000000000000 162.500 3 Cl 0.29474767529922 0.90588989824927 0.75000000000000 35.453 4 Cl 0.61114222295005 0.70525232470078 0.75000000000000 35.453 5 Cl 0.09411010175073 0.38885777704995 0.75000000000000 35.453 6 Cl 0.90588989824927 0.61114222295005 0.25000000000000 35.453 7 Cl 0.38885777704995 0.29474767529922 0.25000000000000 35.453 8 Cl 0.70525232470078 0.09411010175073 0.25000000000000 35.453 9 O 0.19291518304028 0.97960817630810 0.75000000000000 15.999 10 O 0.52715062985117 0.97197877444968 0.25000000000000 15.999 11 O 0.25780190798454 0.79792954834253 0.96007939836928 15.999 12 O 0.25780190798454 0.79792954834253 0.53992060163072 15.999 13 O 0.02802122555032 0.55517185540148 0.25000000000000 15.999 14 O 0.54012764035798 0.74219809201546 0.53992060163072 15.999 15 O 0.54012764035798 0.74219809201546 0.96007939836928 15.999 16 O 0.78669299326782 0.80708481695972 0.75000000000000 15.999 17 O 0.20207045165748 0.45987235964202 0.96007939836928 15.999 18 O 0.20207045165748 0.45987235964202 0.53992060163072 15.999 19 O 0.97960817630810 0.78669299326782 0.25000000000000 15.999 20 O 0.55517185540148 0.52715062985117 0.75000000000000 15.999 21 O 0.44482814459851 0.47284937014883 0.25000000000000 15.999 22 O 0.02039182369190 0.21330700673218 0.75000000000000 15.999 23 O 0.79792954834253 0.54012764035798 0.46007939836928 15.999 24 O 0.79792954834253 0.54012764035798 0.03992060163073 15.999 25 O 0.21330700673218 0.19291518304028 0.25000000000000 15.999 26 O 0.45987235964202 0.25780190798454 0.46007939836928 15.999 27 O 0.45987235964202 0.25780190798454 0.03992060163073 15.999 28 O 0.97197877444968 0.44482814459851 0.75000000000000 15.999 29 O 0.74219809201546 0.20207045165748 0.03992060163073 15.999 30 O 0.74219809201546 0.20207045165748 0.46007939836928 15.999 31 O 0.47284937014883 0.02802122555032 0.75000000000000 15.999 32 O 0.80708481695972 0.02039182369190 0.25000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.239188071699417 0.000000000000000 0.000000000000000 b -4.619594035849708 8.001371580433856 0.000000000000000 c 0.000000000000000 0.000000000000000 11.184573439999999 Atomic positions (fractional): 1 Dy 0.33333333333333 0.66666666666667 0.12500000000000 162.500 > 1 2 Dy 0.33333333333333 0.66666666666667 0.62500000000000 162.500 > 1 3 Dy 0.66666666666667 0.33333333333333 0.37500000000000 162.500 > 3 4 Dy 0.66666666666667 0.33333333333333 0.87500000000000 162.500 > 3 5 Cl 0.29474767529922 0.90588989824927 0.37500000000000 35.453 > 5 6 Cl 0.29474767529922 0.90588989824927 0.87500000000000 35.453 > 5 7 Cl 0.61114222295005 0.70525232470078 0.37500000000000 35.453 > 7 8 Cl 0.61114222295005 0.70525232470078 0.87500000000000 35.453 > 7 9 Cl 0.09411010175073 0.38885777704995 0.37500000000000 35.453 > 9 10 Cl 0.09411010175073 0.38885777704995 0.87500000000000 35.453 > 9 11 Cl 0.90588989824927 0.61114222295005 0.12500000000000 35.453 > 11 12 Cl 0.90588989824927 0.61114222295005 0.62500000000000 35.453 > 11 13 Cl 0.38885777704995 0.29474767529922 0.12500000000000 35.453 > 13 14 Cl 0.38885777704995 0.29474767529922 0.62500000000000 35.453 > 13 15 Cl 0.70525232470078 0.09411010175073 0.12500000000000 35.453 > 15 16 Cl 0.70525232470078 0.09411010175073 0.62500000000000 35.453 > 15 17 O 0.19291518304028 0.97960817630810 0.37500000000000 15.999 > 17 18 O 0.19291518304028 0.97960817630810 0.87500000000000 15.999 > 17 19 O 0.52715062985117 0.97197877444968 0.12500000000000 15.999 > 19 20 O 0.52715062985117 0.97197877444968 0.62500000000000 15.999 > 19 21 O 0.25780190798454 0.79792954834253 0.48003969918464 15.999 > 21 22 O 0.25780190798454 0.79792954834253 0.98003969918464 15.999 > 21 23 O 0.25780190798454 0.79792954834253 0.26996030081536 15.999 > 23 24 O 0.25780190798454 0.79792954834253 0.76996030081536 15.999 > 23 25 O 0.02802122555032 0.55517185540148 0.12500000000000 15.999 > 25 26 O 0.02802122555032 0.55517185540148 0.62500000000000 15.999 > 25 27 O 0.54012764035798 0.74219809201546 0.26996030081536 15.999 > 27 28 O 0.54012764035798 0.74219809201546 0.76996030081536 15.999 > 27 29 O 0.54012764035798 0.74219809201546 0.48003969918464 15.999 > 29 30 O 0.54012764035798 0.74219809201546 0.98003969918464 15.999 > 29 31 O 0.78669299326782 0.80708481695972 0.37500000000000 15.999 > 31 32 O 0.78669299326782 0.80708481695972 0.87500000000000 15.999 > 31 33 O 0.20207045165748 0.45987235964202 0.48003969918464 15.999 > 33 34 O 0.20207045165748 0.45987235964202 0.98003969918464 15.999 > 33 35 O 0.20207045165748 0.45987235964202 0.26996030081536 15.999 > 35 36 O 0.20207045165748 0.45987235964202 0.76996030081536 15.999 > 35 37 O 0.97960817630810 0.78669299326782 0.12500000000000 15.999 > 37 38 O 0.97960817630810 0.78669299326782 0.62500000000000 15.999 > 37 39 O 0.55517185540148 0.52715062985117 0.37500000000000 15.999 > 39 40 O 0.55517185540148 0.52715062985117 0.87500000000000 15.999 > 39 41 O 0.44482814459851 0.47284937014883 0.12500000000000 15.999 > 41 42 O 0.44482814459851 0.47284937014883 0.62500000000000 15.999 > 41 43 O 0.02039182369190 0.21330700673218 0.37500000000000 15.999 > 43 44 O 0.02039182369190 0.21330700673218 0.87500000000000 15.999 > 43 45 O 0.79792954834253 0.54012764035798 0.23003969918464 15.999 > 45 46 O 0.79792954834253 0.54012764035798 0.73003969918464 15.999 > 45 47 O 0.79792954834253 0.54012764035798 0.01996030081536 15.999 > 47 48 O 0.79792954834253 0.54012764035798 0.51996030081536 15.999 > 47 49 O 0.21330700673218 0.19291518304028 0.12500000000000 15.999 > 49 50 O 0.21330700673218 0.19291518304028 0.62500000000000 15.999 > 49 51 O 0.45987235964202 0.25780190798454 0.23003969918464 15.999 > 51 52 O 0.45987235964202 0.25780190798454 0.73003969918464 15.999 > 51 53 O 0.45987235964202 0.25780190798454 0.01996030081536 15.999 > 53 54 O 0.45987235964202 0.25780190798454 0.51996030081536 15.999 > 53 55 O 0.97197877444968 0.44482814459851 0.37500000000000 15.999 > 55 56 O 0.97197877444968 0.44482814459851 0.87500000000000 15.999 > 55 57 O 0.74219809201546 0.20207045165748 0.01996030081536 15.999 > 57 58 O 0.74219809201546 0.20207045165748 0.51996030081536 15.999 > 57 59 O 0.74219809201546 0.20207045165748 0.23003969918464 15.999 > 59 60 O 0.74219809201546 0.20207045165748 0.73003969918464 15.999 > 59 61 O 0.47284937014883 0.02802122555032 0.37500000000000 15.999 > 61 62 O 0.47284937014883 0.02802122555032 0.87500000000000 15.999 > 61 63 O 0.80708481695972 0.02039182369190 0.12500000000000 15.999 > 63 64 O 0.80708481695972 0.02039182369190 0.62500000000000 15.999 > 63 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6725176 0.0000004 0.0000000 -0.0000004 2.6725176 0.0000000 0.0000000 0.0000000 2.8674745 -------------------------- Born effective charges -------------------------- 1 Dy 4.1831176 0.6266629 0.0000000 -0.6266629 4.1831176 0.0000000 0.0000000 0.0000000 5.4342980 2 Dy 4.1831176 0.6266629 0.0000000 -0.6266629 4.1831176 0.0000000 0.0000000 0.0000000 5.4342980 3 Cl 2.7571925 -0.3119360 0.0000000 0.5569467 4.0878483 0.0000000 0.0000000 0.0000000 3.9641279 4 Cl 3.6490916 -1.0718848 0.0000000 -0.2030022 3.1959492 0.0000000 0.0000000 0.0000000 3.9641279 5 Cl 3.8612771 0.0804968 0.0000000 0.9493795 2.9837638 0.0000000 0.0000000 0.0000000 3.9641279 6 Cl 3.8612771 0.0804968 0.0000000 0.9493795 2.9837638 0.0000000 0.0000000 0.0000000 3.9641279 7 Cl 3.6490916 -1.0718848 0.0000000 -0.2030022 3.1959492 0.0000000 0.0000000 0.0000000 3.9641279 8 Cl 2.7571925 -0.3119360 0.0000000 0.5569467 4.0878483 0.0000000 0.0000000 0.0000000 3.9641279 9 O -1.0422669 0.2969120 0.0000000 0.2366438 -0.8273635 0.0000000 0.0000000 0.0000000 -0.6382075 10 O -1.1273997 -0.5324318 0.0000000 -0.9406776 -2.1187323 0.0000000 0.0000000 0.0000000 -0.7565394 11 O -0.7852874 0.2379683 -0.3560004 0.2466716 -1.4737243 0.9341031 -0.4468640 1.0088161 -2.1904068 12 O -0.7852874 0.2379683 0.3560004 0.2466716 -1.4737243 -0.9341031 0.4468640 -1.0088161 -2.1904068 13 O -2.5087742 0.1431406 0.0000000 -0.2651052 -0.7373578 0.0000000 0.0000000 0.0000000 -0.7565394 14 O -1.5114703 0.1725903 -0.9869572 0.1812936 -0.7475414 0.1587461 -1.0970923 0.1174125 -2.1904068 15 O -1.5114703 0.1725903 0.9869572 0.1812936 -0.7475414 -0.1587461 1.0970923 -0.1174125 -2.1904068 16 O -1.1121258 -0.1963108 0.0000000 -0.2565790 -0.7575046 0.0000000 0.0000000 0.0000000 -0.6382075 17 O -1.0917599 -0.4236136 -0.6309568 -0.4149102 -1.1672519 -0.7753569 -0.6502284 -0.8914036 -2.1904068 18 O -1.0917599 -0.4236136 0.6309568 -0.4149102 -1.1672519 0.7753569 0.6502284 0.8914036 -2.1904068 19 O -0.6500529 -0.0101989 0.0000000 -0.0704672 -1.2195775 0.0000000 0.0000000 0.0000000 -0.6382075 20 O -1.2330241 1.0016599 0.0000000 0.5934141 -2.0131079 0.0000000 0.0000000 0.0000000 -0.7565394 21 O -1.2330241 1.0016599 0.0000000 0.5934141 -2.0131079 0.0000000 0.0000000 0.0000000 -0.7565394 22 O -0.6500529 -0.0101989 0.0000000 -0.0704672 -1.2195775 0.0000000 0.0000000 0.0000000 -0.6382075 23 O -1.0917599 -0.4236136 0.6309568 -0.4149102 -1.1672519 0.7753569 0.6502284 0.8914036 -2.1904068 24 O -1.0917599 -0.4236136 -0.6309568 -0.4149102 -1.1672519 -0.7753569 -0.6502284 -0.8914036 -2.1904068 25 O -1.1121258 -0.1963108 0.0000000 -0.2565790 -0.7575046 0.0000000 0.0000000 0.0000000 -0.6382075 26 O -1.5114703 0.1725903 -0.9869572 0.1812936 -0.7475414 0.1587461 -1.0970923 0.1174125 -2.1904068 27 O -1.5114703 0.1725903 0.9869572 0.1812936 -0.7475414 -0.1587461 1.0970923 -0.1174125 -2.1904068 28 O -2.5087742 0.1431406 0.0000000 -0.2651052 -0.7373578 0.0000000 0.0000000 0.0000000 -0.7565394 29 O -0.7852874 0.2379683 -0.3560004 0.2466716 -1.4737243 0.9341031 -0.4468640 1.0088161 -2.1904068 30 O -0.7852874 0.2379683 0.3560004 0.2466716 -1.4737243 -0.9341031 0.4468640 -1.0088161 -2.1904068 31 O -1.1273997 -0.5324318 0.0000000 -0.9406776 -2.1187323 0.0000000 0.0000000 0.0000000 -0.7565394 32 O -1.0422669 0.2969120 0.0000000 0.2366438 -0.8273635 0.0000000 0.0000000 0.0000000 -0.6382075 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000008 (zxx) -0.00000008 (zxx) -0.00000008 (zxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (xy) 0.00000001 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 00:44:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:44:53]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.239188071699417 0.000000000000000 0.000000000000000 b -4.619594035849708 8.001371580433856 0.000000000000000 c 0.000000000000000 0.000000000000000 5.592286720000000 Atomic positions (fractional): 1 Dy 0.33333333333333 0.66666666666667 0.25000000000000 162.500 2 Dy 0.66666666666667 0.33333333333333 0.75000000000000 162.500 3 Cl 0.29474767529922 0.90588989824927 0.75000000000000 35.453 4 Cl 0.61114222295005 0.70525232470078 0.75000000000000 35.453 5 Cl 0.09411010175073 0.38885777704995 0.75000000000000 35.453 6 Cl 0.90588989824927 0.61114222295005 0.25000000000000 35.453 7 Cl 0.38885777704995 0.29474767529922 0.25000000000000 35.453 8 Cl 0.70525232470078 0.09411010175073 0.25000000000000 35.453 9 O 0.19291518304028 0.97960817630810 0.75000000000000 15.999 10 O 0.52715062985117 0.97197877444968 0.25000000000000 15.999 11 O 0.25780190798454 0.79792954834253 0.96007939836928 15.999 12 O 0.25780190798454 0.79792954834253 0.53992060163072 15.999 13 O 0.02802122555032 0.55517185540148 0.25000000000000 15.999 14 O 0.54012764035798 0.74219809201546 0.53992060163072 15.999 15 O 0.54012764035798 0.74219809201546 0.96007939836928 15.999 16 O 0.78669299326782 0.80708481695972 0.75000000000000 15.999 17 O 0.20207045165748 0.45987235964202 0.96007939836928 15.999 18 O 0.20207045165748 0.45987235964202 0.53992060163072 15.999 19 O 0.97960817630810 0.78669299326782 0.25000000000000 15.999 20 O 0.55517185540148 0.52715062985117 0.75000000000000 15.999 21 O 0.44482814459851 0.47284937014883 0.25000000000000 15.999 22 O 0.02039182369190 0.21330700673218 0.75000000000000 15.999 23 O 0.79792954834253 0.54012764035798 0.46007939836928 15.999 24 O 0.79792954834253 0.54012764035798 0.03992060163073 15.999 25 O 0.21330700673218 0.19291518304028 0.25000000000000 15.999 26 O 0.45987235964202 0.25780190798454 0.46007939836928 15.999 27 O 0.45987235964202 0.25780190798454 0.03992060163073 15.999 28 O 0.97197877444968 0.44482814459851 0.75000000000000 15.999 29 O 0.74219809201546 0.20207045165748 0.03992060163073 15.999 30 O 0.74219809201546 0.20207045165748 0.46007939836928 15.999 31 O 0.47284937014883 0.02802122555032 0.75000000000000 15.999 32 O 0.80708481695972 0.02039182369190 0.25000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.239188071699417 0.000000000000000 0.000000000000000 b -4.619594035849708 8.001371580433856 0.000000000000000 c 0.000000000000000 0.000000000000000 11.184573439999999 Atomic positions (fractional): 1 Dy 0.33333333333333 0.66666666666667 0.12500000000000 162.500 > 1 2 Dy 0.33333333333333 0.66666666666667 0.62500000000000 162.500 > 1 3 Dy 0.66666666666667 0.33333333333333 0.37500000000000 162.500 > 3 4 Dy 0.66666666666667 0.33333333333333 0.87500000000000 162.500 > 3 5 Cl 0.29474767529922 0.90588989824927 0.37500000000000 35.453 > 5 6 Cl 0.29474767529922 0.90588989824927 0.87500000000000 35.453 > 5 7 Cl 0.61114222295005 0.70525232470078 0.37500000000000 35.453 > 7 8 Cl 0.61114222295005 0.70525232470078 0.87500000000000 35.453 > 7 9 Cl 0.09411010175073 0.38885777704995 0.37500000000000 35.453 > 9 10 Cl 0.09411010175073 0.38885777704995 0.87500000000000 35.453 > 9 11 Cl 0.90588989824927 0.61114222295005 0.12500000000000 35.453 > 11 12 Cl 0.90588989824927 0.61114222295005 0.62500000000000 35.453 > 11 13 Cl 0.38885777704995 0.29474767529922 0.12500000000000 35.453 > 13 14 Cl 0.38885777704995 0.29474767529922 0.62500000000000 35.453 > 13 15 Cl 0.70525232470078 0.09411010175073 0.12500000000000 35.453 > 15 16 Cl 0.70525232470078 0.09411010175073 0.62500000000000 35.453 > 15 17 O 0.19291518304028 0.97960817630810 0.37500000000000 15.999 > 17 18 O 0.19291518304028 0.97960817630810 0.87500000000000 15.999 > 17 19 O 0.52715062985117 0.97197877444968 0.12500000000000 15.999 > 19 20 O 0.52715062985117 0.97197877444968 0.62500000000000 15.999 > 19 21 O 0.25780190798454 0.79792954834253 0.48003969918464 15.999 > 21 22 O 0.25780190798454 0.79792954834253 0.98003969918464 15.999 > 21 23 O 0.25780190798454 0.79792954834253 0.26996030081536 15.999 > 23 24 O 0.25780190798454 0.79792954834253 0.76996030081536 15.999 > 23 25 O 0.02802122555032 0.55517185540148 0.12500000000000 15.999 > 25 26 O 0.02802122555032 0.55517185540148 0.62500000000000 15.999 > 25 27 O 0.54012764035798 0.74219809201546 0.26996030081536 15.999 > 27 28 O 0.54012764035798 0.74219809201546 0.76996030081536 15.999 > 27 29 O 0.54012764035798 0.74219809201546 0.48003969918464 15.999 > 29 30 O 0.54012764035798 0.74219809201546 0.98003969918464 15.999 > 29 31 O 0.78669299326782 0.80708481695972 0.37500000000000 15.999 > 31 32 O 0.78669299326782 0.80708481695972 0.87500000000000 15.999 > 31 33 O 0.20207045165748 0.45987235964202 0.48003969918464 15.999 > 33 34 O 0.20207045165748 0.45987235964202 0.98003969918464 15.999 > 33 35 O 0.20207045165748 0.45987235964202 0.26996030081536 15.999 > 35 36 O 0.20207045165748 0.45987235964202 0.76996030081536 15.999 > 35 37 O 0.97960817630810 0.78669299326782 0.12500000000000 15.999 > 37 38 O 0.97960817630810 0.78669299326782 0.62500000000000 15.999 > 37 39 O 0.55517185540148 0.52715062985117 0.37500000000000 15.999 > 39 40 O 0.55517185540148 0.52715062985117 0.87500000000000 15.999 > 39 41 O 0.44482814459851 0.47284937014883 0.12500000000000 15.999 > 41 42 O 0.44482814459851 0.47284937014883 0.62500000000000 15.999 > 41 43 O 0.02039182369190 0.21330700673218 0.37500000000000 15.999 > 43 44 O 0.02039182369190 0.21330700673218 0.87500000000000 15.999 > 43 45 O 0.79792954834253 0.54012764035798 0.23003969918464 15.999 > 45 46 O 0.79792954834253 0.54012764035798 0.73003969918464 15.999 > 45 47 O 0.79792954834253 0.54012764035798 0.01996030081536 15.999 > 47 48 O 0.79792954834253 0.54012764035798 0.51996030081536 15.999 > 47 49 O 0.21330700673218 0.19291518304028 0.12500000000000 15.999 > 49 50 O 0.21330700673218 0.19291518304028 0.62500000000000 15.999 > 49 51 O 0.45987235964202 0.25780190798454 0.23003969918464 15.999 > 51 52 O 0.45987235964202 0.25780190798454 0.73003969918464 15.999 > 51 53 O 0.45987235964202 0.25780190798454 0.01996030081536 15.999 > 53 54 O 0.45987235964202 0.25780190798454 0.51996030081536 15.999 > 53 55 O 0.97197877444968 0.44482814459851 0.37500000000000 15.999 > 55 56 O 0.97197877444968 0.44482814459851 0.87500000000000 15.999 > 55 57 O 0.74219809201546 0.20207045165748 0.01996030081536 15.999 > 57 58 O 0.74219809201546 0.20207045165748 0.51996030081536 15.999 > 57 59 O 0.74219809201546 0.20207045165748 0.23003969918464 15.999 > 59 60 O 0.74219809201546 0.20207045165748 0.73003969918464 15.999 > 59 61 O 0.47284937014883 0.02802122555032 0.37500000000000 15.999 > 61 62 O 0.47284937014883 0.02802122555032 0.87500000000000 15.999 > 61 63 O 0.80708481695972 0.02039182369190 0.12500000000000 15.999 > 63 64 O 0.80708481695972 0.02039182369190 0.62500000000000 15.999 > 63 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.6725176 0.0000004 0.0000000 -0.0000004 2.6725176 0.0000000 0.0000000 0.0000000 2.8674745 -------------------------- Born effective charges -------------------------- 1 Dy 4.1831176 0.6266629 0.0000000 -0.6266629 4.1831176 0.0000000 0.0000000 0.0000000 5.4342980 2 Dy 4.1831176 0.6266629 0.0000000 -0.6266629 4.1831176 0.0000000 0.0000000 0.0000000 5.4342980 3 Cl 2.7571925 -0.3119360 0.0000000 0.5569467 4.0878483 0.0000000 0.0000000 0.0000000 3.9641279 4 Cl 3.6490916 -1.0718848 0.0000000 -0.2030022 3.1959492 0.0000000 0.0000000 0.0000000 3.9641279 5 Cl 3.8612771 0.0804968 0.0000000 0.9493795 2.9837638 0.0000000 0.0000000 0.0000000 3.9641279 6 Cl 3.8612771 0.0804968 0.0000000 0.9493795 2.9837638 0.0000000 0.0000000 0.0000000 3.9641279 7 Cl 3.6490916 -1.0718848 0.0000000 -0.2030022 3.1959492 0.0000000 0.0000000 0.0000000 3.9641279 8 Cl 2.7571925 -0.3119360 0.0000000 0.5569467 4.0878483 0.0000000 0.0000000 0.0000000 3.9641279 9 O -1.0422669 0.2969120 0.0000000 0.2366438 -0.8273635 0.0000000 0.0000000 0.0000000 -0.6382075 10 O -1.1273997 -0.5324318 0.0000000 -0.9406776 -2.1187323 0.0000000 0.0000000 0.0000000 -0.7565394 11 O -0.7852874 0.2379683 -0.3560004 0.2466716 -1.4737243 0.9341031 -0.4468640 1.0088161 -2.1904068 12 O -0.7852874 0.2379683 0.3560004 0.2466716 -1.4737243 -0.9341031 0.4468640 -1.0088161 -2.1904068 13 O -2.5087742 0.1431406 0.0000000 -0.2651052 -0.7373578 0.0000000 0.0000000 0.0000000 -0.7565394 14 O -1.5114703 0.1725903 -0.9869572 0.1812936 -0.7475414 0.1587461 -1.0970923 0.1174125 -2.1904068 15 O -1.5114703 0.1725903 0.9869572 0.1812936 -0.7475414 -0.1587461 1.0970923 -0.1174125 -2.1904068 16 O -1.1121258 -0.1963108 0.0000000 -0.2565790 -0.7575046 0.0000000 0.0000000 0.0000000 -0.6382075 17 O -1.0917599 -0.4236136 -0.6309568 -0.4149102 -1.1672519 -0.7753569 -0.6502284 -0.8914036 -2.1904068 18 O -1.0917599 -0.4236136 0.6309568 -0.4149102 -1.1672519 0.7753569 0.6502284 0.8914036 -2.1904068 19 O -0.6500529 -0.0101989 0.0000000 -0.0704672 -1.2195775 0.0000000 0.0000000 0.0000000 -0.6382075 20 O -1.2330241 1.0016599 0.0000000 0.5934141 -2.0131079 0.0000000 0.0000000 0.0000000 -0.7565394 21 O -1.2330241 1.0016599 0.0000000 0.5934141 -2.0131079 0.0000000 0.0000000 0.0000000 -0.7565394 22 O -0.6500529 -0.0101989 0.0000000 -0.0704672 -1.2195775 0.0000000 0.0000000 0.0000000 -0.6382075 23 O -1.0917599 -0.4236136 0.6309568 -0.4149102 -1.1672519 0.7753569 0.6502284 0.8914036 -2.1904068 24 O -1.0917599 -0.4236136 -0.6309568 -0.4149102 -1.1672519 -0.7753569 -0.6502284 -0.8914036 -2.1904068 25 O -1.1121258 -0.1963108 0.0000000 -0.2565790 -0.7575046 0.0000000 0.0000000 0.0000000 -0.6382075 26 O -1.5114703 0.1725903 -0.9869572 0.1812936 -0.7475414 0.1587461 -1.0970923 0.1174125 -2.1904068 27 O -1.5114703 0.1725903 0.9869572 0.1812936 -0.7475414 -0.1587461 1.0970923 -0.1174125 -2.1904068 28 O -2.5087742 0.1431406 0.0000000 -0.2651052 -0.7373578 0.0000000 0.0000000 0.0000000 -0.7565394 29 O -0.7852874 0.2379683 -0.3560004 0.2466716 -1.4737243 0.9341031 -0.4468640 1.0088161 -2.1904068 30 O -0.7852874 0.2379683 0.3560004 0.2466716 -1.4737243 -0.9341031 0.4468640 -1.0088161 -2.1904068 31 O -1.1273997 -0.5324318 0.0000000 -0.9406776 -2.1187323 0.0000000 0.0000000 0.0000000 -0.7565394 32 O -1.0422669 0.2969120 0.0000000 0.2366438 -0.8273635 0.0000000 0.0000000 0.0000000 -0.6382075 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000008 (zxx) -0.00000008 (zxx) -0.00000008 (zxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- 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 6 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.56, Number of G-points: 283, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.852 ( 0.000 0.000 0.000) 0.000 1.852 ( 0.000 0.000 0.000) 0.000 1.994 ( 0.000 0.000 0.000) 0.000 1.994 ( 0.000 0.000 0.000) 0.000 2.154 ( 0.000 0.000 0.000) 0.000 2.154 ( 0.000 0.000 0.000) 0.000 2.337 ( 0.000 0.000 0.000) 0.000 2.479 ( 0.000 0.000 0.000) 0.000 3.321 ( 0.000 0.000 0.000) 0.000 3.321 ( 0.000 0.000 0.000) 0.000 3.717 ( 0.000 0.000 0.000) 0.000 3.717 ( 0.000 0.000 0.000) 0.000 3.806 ( 0.000 0.000 0.000) 0.000 3.806 ( 0.000 0.000 0.000) 0.000 3.903 ( 0.000 0.000 0.000) 0.000 4.015 ( 0.000 0.000 0.000) 0.000 4.100 ( 0.000 0.000 0.000) 0.000 4.116 ( 0.000 0.000 0.000) 0.000 4.137 ( 0.000 0.000 0.000) 0.000 4.137 ( 0.000 0.000 0.000) 0.000 4.475 ( 0.000 0.000 0.000) 0.000 4.475 ( 0.000 0.000 0.000) 0.000 4.546 ( 0.000 0.000 0.000) 0.000 4.756 ( 0.000 0.000 0.000) 0.000 4.812 ( 0.000 0.000 0.000) 0.000 4.812 ( 0.000 0.000 0.000) 0.000 4.858 ( 0.000 0.000 0.000) 0.000 4.858 ( 0.000 0.000 0.000) 0.000 5.173 ( 0.000 0.000 0.000) 0.000 5.221 ( 0.000 0.000 0.000) 0.000 5.221 ( 0.000 0.000 0.000) 0.000 5.320 ( 0.000 0.000 0.000) 0.000 5.764 ( 0.000 0.000 0.000) 0.000 5.782 ( 0.000 0.000 0.000) 0.000 6.025 ( 0.000 0.000 0.000) 0.000 6.025 ( 0.000 0.000 0.000) 0.000 6.096 ( 0.000 0.000 0.000) 0.000 6.194 ( 0.000 0.000 0.000) 0.000 6.194 ( 0.000 0.000 0.000) 0.000 12.755 ( 0.000 0.000 0.000) 0.000 12.755 ( 0.000 0.000 0.000) 0.000 12.823 ( 0.000 0.000 0.000) 0.000 12.990 ( 0.000 0.000 0.000) 0.000 12.990 ( 0.000 0.000 0.000) 0.000 13.138 ( 0.000 0.000 0.000) 0.000 13.185 ( 0.000 0.000 0.000) 0.000 13.185 ( 0.000 0.000 0.000) 0.000 13.230 ( 0.000 0.000 0.000) 0.000 13.264 ( 0.000 0.000 0.000) 0.000 13.364 ( 0.000 0.000 0.000) 0.000 13.364 ( 0.000 0.000 0.000) 0.000 17.363 ( 0.000 0.000 0.000) 0.000 17.363 ( 0.000 0.000 0.000) 0.000 17.438 ( 0.000 0.000 0.000) 0.000 17.438 ( 0.000 0.000 0.000) 0.000 17.556 ( 0.000 0.000 0.000) 0.000 17.664 ( 0.000 0.000 0.000) 0.000 17.816 ( 0.000 0.000 0.000) 0.000 17.816 ( 0.000 0.000 0.000) 0.000 17.838 ( 0.000 0.000 0.000) 0.000 17.838 ( 0.000 0.000 0.000) 0.000 17.908 ( 0.000 0.000 0.000) 0.000 17.920 ( 0.000 0.000 0.000) 0.000 17.996 ( 0.000 0.000 0.000) 0.000 18.005 ( 0.000 0.000 0.000) 0.000 18.005 ( 0.000 0.000 0.000) 0.000 18.110 ( 0.000 0.000 0.000) 0.000 18.177 ( 0.000 0.000 0.000) 0.000 18.177 ( 0.000 0.000 0.000) 0.000 27.585 ( 0.000 0.000 0.000) 0.000 27.585 ( 0.000 0.000 0.000) 0.000 27.604 ( 0.000 0.000 0.000) 0.000 27.614 ( 0.000 0.000 0.000) 0.000 27.614 ( 0.000 0.000 0.000) 0.000 28.174 ( 0.000 0.000 0.000) 0.000 28.507 ( 0.000 0.000 0.000) 0.000 28.507 ( 0.000 0.000 0.000) 0.000 28.785 ( 0.000 0.000 0.000) 0.000 28.785 ( 0.000 0.000 0.000) 0.000 29.353 ( 0.000 0.000 0.000) 0.000 29.443 ( 0.000 0.000 0.000) 0.000 29.944 ( 0.000 0.000 0.000) 0.000 30.213 ( 0.000 0.000 0.000) 0.000 30.213 ( 0.000 0.000 0.000) 0.000 30.783 ( 0.000 0.000 0.000) 0.000 30.783 ( 0.000 0.000 0.000) 0.000 32.822 ( 0.000 0.000 0.000) 0.000 36.056 ( 0.000 0.000 0.000) 0.000 36.056 ( 0.000 0.000 0.000) 0.000 36.335 ( 0.000 0.000 0.000) 0.000 36.335 ( 0.000 0.000 0.000) 0.000 36.348 ( 0.000 0.000 0.000) 0.000 37.492 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.302 ( 11.752 7.157 0.000) 13.760 0.628 ( 24.545 13.962 0.000) 28.238 0.695 ( 28.025 16.157 0.000) 32.349 1.839 ( -1.326 0.123 0.000) 1.332 1.902 ( 4.795 1.671 0.000) 5.077 1.911 ( -6.071 -3.307 0.000) 6.914 2.000 ( 0.571 0.204 0.000) 0.606 2.173 ( 1.161 1.326 0.000) 1.762 2.279 ( 5.516 2.408 0.000) 6.019 2.339 ( 3.276 2.228 0.000) 3.962 2.549 ( 5.010 2.879 0.000) 5.779 3.246 ( -5.019 -3.441 0.000) 6.086 3.498 ( -14.776 -7.377 0.000) 16.515 3.709 ( -8.102 -5.147 0.000) 9.599 3.723 ( -0.297 -1.365 0.000) 1.397 3.741 ( -5.233 -2.495 0.000) 5.797 3.795 ( 3.732 2.708 0.000) 4.611 3.853 ( -5.457 -2.825 0.000) 6.145 3.979 ( 0.528 0.319 0.000) 0.617 4.095 ( -1.538 -3.163 0.000) 3.517 4.152 ( 0.926 2.604 0.000) 2.764 4.213 ( 6.104 3.531 0.000) 7.052 4.344 ( 9.558 5.386 0.000) 10.971 4.465 ( -4.373 -2.540 0.000) 5.057 4.525 ( 4.119 2.462 0.000) 4.799 4.750 ( -0.491 -0.605 0.000) 0.779 4.774 ( -4.319 -1.144 0.000) 4.468 4.816 ( -2.194 -3.377 0.000) 4.027 4.820 ( 0.709 0.978 0.000) 1.208 4.880 ( 3.695 1.863 0.000) 4.139 5.020 ( 3.988 3.074 0.000) 5.035 5.197 ( 0.984 2.314 0.000) 2.515 5.259 ( 3.939 0.308 0.000) 3.951 5.326 ( 0.621 0.361 0.000) 0.718 5.658 ( -6.684 -3.859 0.000) 7.718 5.755 ( -2.362 -1.936 0.000) 3.054 5.857 ( -4.380 -1.386 0.000) 4.594 5.996 ( -2.312 -1.332 0.000) 2.668 6.081 ( -2.435 -1.715 0.000) 2.978 6.106 ( 4.664 2.690 0.000) 5.384 6.203 ( 2.502 -1.262 0.000) 2.803 6.220 ( 0.793 3.006 0.000) 3.109 12.741 ( -1.009 -0.587 0.000) 1.167 12.761 ( 0.478 0.282 0.000) 0.555 12.825 ( 0.206 0.117 0.000) 0.237 12.974 ( -1.159 -0.674 0.000) 1.341 12.998 ( 0.632 0.372 0.000) 0.733 13.150 ( 0.693 0.440 0.000) 0.821 13.172 ( -0.776 -0.713 0.000) 1.054 13.191 ( 0.476 0.547 0.000) 0.725 13.238 ( 0.470 0.223 0.000) 0.520 13.279 ( 1.142 0.659 0.000) 1.319 13.354 ( -0.748 -0.430 0.000) 0.863 13.363 ( -0.139 -0.082 0.000) 0.161 17.333 ( -2.198 -0.467 0.000) 2.247 17.357 ( 0.058 -1.040 0.000) 1.041 17.441 ( 0.092 0.356 0.000) 0.368 17.581 ( -2.833 -1.940 0.000) 3.433 17.599 ( 2.737 1.915 0.000) 3.340 17.729 ( 2.658 1.515 0.000) 3.059 17.815 ( -0.073 -0.050 0.000) 0.089 17.818 ( 0.207 0.129 0.000) 0.244 17.846 ( 0.525 0.299 0.000) 0.604 17.850 ( 0.861 0.499 0.000) 0.995 17.901 ( -0.520 -0.300 0.000) 0.600 17.918 ( -0.292 -0.171 0.000) 0.338 17.982 ( -1.286 -1.491 0.000) 1.969 17.987 ( -0.699 -0.404 0.000) 0.807 18.003 ( -0.444 0.585 0.000) 0.734 18.114 ( 0.236 -0.145 0.000) 0.277 18.185 ( 0.531 0.580 0.000) 0.786 18.247 ( -0.243 -0.260 0.000) 0.355 27.522 ( -2.059 -1.191 0.000) 2.379 27.583 ( 0.123 -1.011 0.000) 1.018 27.607 ( -1.041 0.959 0.000) 1.415 27.688 ( 3.426 1.587 0.000) 3.776 27.756 ( 1.477 0.772 0.000) 1.666 28.149 ( -2.034 -1.173 0.000) 2.348 28.478 ( -1.969 -1.136 0.000) 2.274 28.508 ( 0.127 0.073 0.000) 0.147 28.785 ( -0.033 -0.017 0.000) 0.037 28.810 ( 1.662 0.958 0.000) 1.918 29.390 ( 2.925 1.689 0.000) 3.377 29.475 ( 2.667 1.543 0.000) 3.082 29.910 ( -2.793 -1.612 0.000) 3.225 30.165 ( -4.063 -2.370 0.000) 4.704 30.771 ( 3.777 -8.135 0.000) 8.969 30.793 ( -3.724 8.383 0.000) 9.174 32.248 ( 3.166 1.446 0.000) 3.481 32.820 ( -0.132 0.099 0.000) 0.165 36.027 ( -1.093 -2.948 0.000) 3.144 36.035 ( -2.491 0.928 0.000) 2.658 36.348 ( 0.726 0.927 0.000) 1.178 36.391 ( 3.382 1.390 0.000) 3.657 37.142 ( -0.816 -0.464 0.000) 0.938 37.484 ( -0.641 -0.370 0.000) 0.740 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 7.588 5.216 0.000) 9.208 1.136 ( 17.183 9.271 0.000) 19.525 1.318 ( 23.079 12.807 0.000) 26.394 1.746 ( -6.762 -4.710 0.000) 8.241 1.813 ( -2.298 0.939 0.000) 2.482 2.018 ( 0.230 1.838 0.000) 1.853 2.031 ( 6.113 1.025 0.000) 6.199 2.209 ( -3.305 5.493 0.000) 6.411 2.235 ( 0.097 -7.174 0.000) 7.174 2.568 ( 9.322 5.834 0.000) 10.997 2.681 ( 5.737 2.094 0.000) 6.107 3.107 ( -5.490 -3.773 0.000) 6.662 3.184 ( -10.982 -5.078 0.000) 12.099 3.489 ( -8.615 -4.322 0.000) 9.638 3.598 ( -5.551 -4.002 0.000) 6.843 3.702 ( -0.802 -0.449 0.000) 0.919 3.765 ( -3.074 -0.435 0.000) 3.105 3.888 ( 2.967 1.520 0.000) 3.334 3.974 ( -0.377 -0.146 0.000) 0.404 4.017 ( -2.179 -3.739 0.000) 4.327 4.212 ( 2.288 3.165 0.000) 3.905 4.296 ( 1.175 0.677 0.000) 1.356 4.365 ( -2.819 -2.217 0.000) 3.586 4.549 ( 6.078 3.974 0.000) 7.262 4.641 ( 3.838 2.526 0.000) 4.594 4.714 ( -1.655 0.488 0.000) 1.726 4.727 ( -0.828 -1.186 0.000) 1.447 4.738 ( -1.882 -3.209 0.000) 3.720 4.862 ( 1.949 1.904 0.000) 2.725 4.925 ( 0.146 -0.312 0.000) 0.345 5.131 ( 4.529 4.197 0.000) 6.174 5.244 ( 1.536 1.651 0.000) 2.255 5.345 ( 4.547 -0.216 0.000) 4.552 5.356 ( 1.778 1.001 0.000) 2.040 5.504 ( -5.390 -3.081 0.000) 6.209 5.642 ( -6.017 -3.311 0.000) 6.868 5.795 ( -2.044 0.706 0.000) 2.162 5.929 ( -2.816 -1.622 0.000) 3.250 5.985 ( -3.802 -3.580 0.000) 5.222 6.200 ( 2.803 1.612 0.000) 3.234 6.240 ( 1.611 0.163 0.000) 1.619 6.267 ( 1.296 1.648 0.000) 2.097 12.715 ( -0.918 -0.540 0.000) 1.066 12.772 ( 0.352 0.226 0.000) 0.418 12.833 ( 0.401 0.218 0.000) 0.456 12.946 ( -0.915 -0.540 0.000) 1.063 13.017 ( 0.797 0.491 0.000) 0.936 13.149 ( -0.952 -0.400 0.000) 1.032 13.161 ( 0.348 -0.203 0.000) 0.403 13.214 ( 0.932 0.996 0.000) 1.364 13.245 ( 0.127 -0.144 0.000) 0.192 13.311 ( 1.366 0.783 0.000) 1.574 13.334 ( -0.819 -0.458 0.000) 0.938 13.356 ( -0.445 -0.265 0.000) 0.518 17.295 ( -1.420 -0.177 0.000) 1.431 17.346 ( -0.037 -1.005 0.000) 1.006 17.449 ( 0.209 0.653 0.000) 0.685 17.515 ( -2.136 -1.559 0.000) 2.644 17.677 ( 2.985 2.167 0.000) 3.688 17.781 ( 1.614 0.826 0.000) 1.813 17.814 ( 0.008 -0.006 0.000) 0.010 17.829 ( 0.699 0.421 0.000) 0.816 17.858 ( 0.425 0.228 0.000) 0.483 17.868 ( 0.062 0.051 0.000) 0.080 17.891 ( 0.258 0.143 0.000) 0.295 17.902 ( -0.936 -0.618 0.000) 1.122 17.942 ( -1.114 -1.458 0.000) 1.835 17.964 ( -1.151 -0.663 0.000) 1.328 18.005 ( -0.202 0.880 0.000) 0.903 18.111 ( -0.095 -0.550 0.000) 0.558 18.200 ( 0.088 0.628 0.000) 0.634 18.241 ( 0.025 -0.356 0.000) 0.357 27.497 ( -0.102 0.005 0.000) 0.102 27.558 ( -1.201 -1.566 0.000) 1.974 27.606 ( -0.390 1.078 0.000) 1.146 27.721 ( 0.341 0.052 0.000) 0.345 27.841 ( 4.731 2.369 0.000) 5.291 28.080 ( -3.484 -1.978 0.000) 4.006 28.432 ( -1.529 -0.881 0.000) 1.765 28.512 ( 0.129 0.072 0.000) 0.148 28.784 ( -0.035 -0.014 0.000) 0.038 28.847 ( 1.163 0.666 0.000) 1.340 29.485 ( 4.586 2.648 0.000) 5.296 29.569 ( 4.865 2.866 0.000) 5.647 29.819 ( -4.395 -2.537 0.000) 5.075 30.026 ( -6.690 -4.085 0.000) 7.838 30.761 ( 4.073 -7.403 0.000) 8.449 30.819 ( -3.414 8.489 0.000) 9.150 32.317 ( 2.757 0.422 0.000) 2.789 32.824 ( 0.132 0.674 0.000) 0.687 35.975 ( -1.140 -2.276 0.000) 2.546 36.001 ( -1.866 0.646 0.000) 1.975 36.370 ( 0.496 0.864 0.000) 0.996 36.472 ( 3.275 1.184 0.000) 3.482 37.118 ( -1.025 -0.562 0.000) 1.169 37.466 ( -0.693 -0.400 0.000) 0.800 ======================= Grid point 3 (4/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 0.000 0.000 0.000) 0.000 1.379 ( 0.000 0.000 0.000) 0.000 1.621 ( 0.000 0.000 0.000) 0.000 1.716 ( 0.000 0.000 0.000) 0.000 1.734 ( -0.000 -0.000 0.000) 0.000 2.036 ( 0.000 0.000 0.000) 0.000 2.064 ( 0.000 0.000 0.000) 0.000 2.153 ( 0.000 0.000 0.000) 0.000 2.245 ( 0.000 0.000 0.000) 0.000 2.697 ( 0.000 0.000 0.000) 0.000 2.755 ( 0.000 0.000 0.000) 0.000 3.031 ( 0.000 -0.000 0.000) 0.000 3.041 ( -0.000 0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.514 ( 0.000 0.000 0.000) 0.000 3.691 ( 0.000 0.000 0.000) 0.000 3.734 ( 0.000 0.000 0.000) 0.000 3.919 ( 0.000 0.000 0.000) 0.000 3.972 ( 0.000 0.000 0.000) 0.000 3.974 ( 0.000 0.000 0.000) 0.000 4.285 ( 0.000 -0.000 0.000) 0.000 4.298 ( 0.000 0.000 0.000) 0.000 4.304 ( 0.000 0.000 0.000) 0.000 4.635 ( 0.000 0.000 0.000) 0.000 4.681 ( 0.000 0.000 0.000) 0.000 4.697 ( 0.000 0.000 0.000) 0.000 4.707 ( 0.000 0.000 0.000) 0.000 4.716 ( 0.000 0.000 0.000) 0.000 4.899 ( 0.000 0.000 0.000) 0.000 4.912 ( 0.000 0.000 0.000) 0.000 5.229 ( 0.000 -0.000 0.000) 0.000 5.262 ( 0.000 0.000 0.000) 0.000 5.384 ( 0.000 0.000 0.000) 0.000 5.390 ( 0.000 0.000 0.000) 0.000 5.432 ( 0.000 0.000 0.000) 0.000 5.545 ( 0.000 0.000 0.000) 0.000 5.783 ( 0.000 0.000 0.000) 0.000 5.889 ( 0.000 -0.000 0.000) 0.000 5.921 ( 0.000 0.000 0.000) 0.000 6.234 ( 0.000 0.000 0.000) 0.000 6.256 ( 0.000 -0.000 0.000) 0.000 6.289 ( -0.000 0.000 0.000) 0.000 12.703 ( 0.000 0.000 0.000) 0.000 12.777 ( 0.000 0.000 0.000) 0.000 12.839 ( 0.000 0.000 0.000) 0.000 12.935 ( 0.000 0.000 0.000) 0.000 13.029 ( 0.000 0.000 0.000) 0.000 13.136 ( 0.000 0.000 0.000) 0.000 13.162 ( 0.000 0.000 0.000) 0.000 13.235 ( -0.000 -0.000 0.000) 0.000 13.238 ( 0.000 0.000 0.000) 0.000 13.323 ( 0.000 0.000 0.000) 0.000 13.339 ( -0.000 -0.000 0.000) 0.000 13.340 ( 0.000 0.000 0.000) 0.000 17.281 ( 0.000 0.000 0.000) 0.000 17.340 ( 0.000 0.000 0.000) 0.000 17.460 ( 0.000 0.000 0.000) 0.000 17.481 ( 0.000 0.000 0.000) 0.000 17.724 ( 0.000 0.000 0.000) 0.000 17.799 ( 0.000 0.000 0.000) 0.000 17.814 ( 0.000 0.000 0.000) 0.000 17.847 ( -0.000 -0.000 0.000) 0.000 17.855 ( 0.000 0.000 0.000) 0.000 17.863 ( 0.000 -0.000 0.000) 0.000 17.885 ( 0.000 0.000 0.000) 0.000 17.907 ( 0.000 0.000 0.000) 0.000 17.922 ( 0.000 0.000 0.000) 0.000 17.943 ( -0.000 0.000 0.000) 0.000 18.009 ( 0.000 0.000 0.000) 0.000 18.106 ( 0.000 0.000 0.000) 0.000 18.202 ( 0.000 0.000 0.000) 0.000 18.241 ( 0.000 0.000 0.000) 0.000 27.508 ( -0.000 -0.000 0.000) 0.000 27.526 ( 0.000 0.000 0.000) 0.000 27.609 ( 0.000 -0.000 0.000) 0.000 27.723 ( 0.000 0.000 0.000) 0.000 27.923 ( 0.000 0.000 0.000) 0.000 28.012 ( -0.000 -0.000 0.000) 0.000 28.413 ( 0.000 -0.000 0.000) 0.000 28.513 ( 0.000 0.000 0.000) 0.000 28.784 ( 0.000 -0.000 0.000) 0.000 28.861 ( 0.000 0.000 0.000) 0.000 29.564 ( 0.000 0.000 0.000) 0.000 29.658 ( 0.000 0.000 0.000) 0.000 29.743 ( 0.000 0.000 0.000) 0.000 29.912 ( 0.000 0.000 0.000) 0.000 30.760 ( 0.000 -0.000 0.000) 0.000 30.835 ( 0.000 0.000 0.000) 0.000 32.345 ( 0.000 0.000 0.000) 0.000 32.831 ( 0.000 0.000 0.000) 0.000 35.951 ( 0.000 0.000 0.000) 0.000 35.987 ( 0.000 0.000 0.000) 0.000 36.380 ( 0.000 -0.000 0.000) 0.000 36.511 ( 0.000 0.000 0.000) 0.000 37.103 ( 0.000 0.000 0.000) 0.000 37.457 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 8 (5/40) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 7.895 12.220 0.000) 14.549 1.000 ( 10.113 18.637 0.000) 21.204 1.166 ( 14.279 25.186 0.000) 28.952 1.787 ( -4.528 -6.867 0.000) 8.225 1.878 ( 5.619 0.231 0.000) 5.624 1.943 ( -2.713 5.867 0.000) 6.464 2.004 ( 0.374 -1.446 0.000) 1.493 2.159 ( -0.273 -3.284 0.000) 3.295 2.325 ( -1.027 0.805 0.000) 1.305 2.478 ( 6.204 9.629 0.000) 11.455 2.648 ( 3.040 6.462 0.000) 7.142 3.119 ( -5.189 -7.660 0.000) 9.252 3.274 ( -5.377 -11.388 0.000) 12.594 3.529 ( -5.660 -10.244 0.000) 11.704 3.663 ( -2.565 -3.743 0.000) 4.537 3.770 ( 0.922 1.835 0.000) 2.054 3.785 ( -1.391 -4.670 0.000) 4.873 3.816 ( 1.047 1.972 0.000) 2.233 3.974 ( -0.452 -0.843 0.000) 0.957 4.053 ( -5.065 -1.740 0.000) 5.355 4.149 ( 3.261 0.039 0.000) 3.261 4.285 ( 1.219 2.117 0.000) 2.443 4.387 ( -2.291 -3.365 0.000) 4.071 4.526 ( 5.189 8.445 0.000) 9.912 4.614 ( 3.201 5.086 0.000) 6.010 4.718 ( -0.661 -2.759 0.000) 2.837 4.739 ( -1.038 -0.461 0.000) 1.136 4.764 ( -2.560 -1.550 0.000) 2.993 4.849 ( 2.305 2.160 0.000) 3.159 4.920 ( 0.075 1.018 0.000) 1.020 5.143 ( 5.150 6.501 0.000) 8.294 5.188 ( 1.189 0.147 0.000) 1.198 5.321 ( -0.308 3.866 0.000) 3.879 5.329 ( -0.488 -0.842 0.000) 0.973 5.559 ( -2.067 -3.600 0.000) 4.151 5.723 ( -2.919 -1.324 0.000) 3.205 5.787 ( 0.838 -5.369 0.000) 5.434 5.935 ( -2.441 -4.236 0.000) 4.889 6.045 ( -3.889 -2.134 0.000) 4.436 6.102 ( -1.312 -4.275 0.000) 4.472 6.185 ( 2.231 3.874 0.000) 4.471 6.330 ( 2.675 4.343 0.000) 5.101 12.718 ( -0.758 -1.298 0.000) 1.503 12.775 ( 0.539 0.899 0.000) 1.048 12.828 ( 0.099 0.192 0.000) 0.216 12.952 ( -0.696 -1.186 0.000) 1.375 13.014 ( 0.645 1.071 0.000) 1.250 13.138 ( -0.758 -1.314 0.000) 1.517 13.180 ( 0.155 1.117 0.000) 1.128 13.203 ( 0.904 0.435 0.000) 1.004 13.243 ( -0.013 0.280 0.000) 0.280 13.301 ( 0.725 1.259 0.000) 1.453 13.338 ( -0.521 -0.916 0.000) 1.054 13.360 ( -0.127 -0.211 0.000) 0.246 17.299 ( -0.359 -1.548 0.000) 1.589 17.368 ( -0.711 0.774 0.000) 1.051 17.434 ( 0.393 -0.630 0.000) 0.742 17.527 ( -1.866 -2.762 0.000) 3.334 17.656 ( 2.243 3.227 0.000) 3.930 17.770 ( 1.081 2.012 0.000) 2.284 17.817 ( 0.097 0.243 0.000) 0.262 17.821 ( 0.207 0.275 0.000) 0.345 17.856 ( 0.240 0.434 0.000) 0.496 17.867 ( 0.621 1.061 0.000) 1.229 17.891 ( -0.334 -0.573 0.000) 0.663 17.909 ( -0.396 -0.666 0.000) 0.774 17.964 ( -2.282 -0.290 0.000) 2.300 17.971 ( -0.630 -1.092 0.000) 1.261 17.986 ( 1.142 -1.860 0.000) 2.183 18.121 ( -0.040 0.839 0.000) 0.840 18.199 ( 0.945 0.291 0.000) 0.989 18.235 ( -0.848 -0.623 0.000) 1.052 27.497 ( -0.446 -0.819 0.000) 0.933 27.567 ( -1.636 -0.806 0.000) 1.824 27.598 ( 1.047 -0.878 0.000) 1.366 27.764 ( 1.503 0.525 0.000) 1.592 27.777 ( 1.372 5.162 0.000) 5.341 28.102 ( -1.869 -3.268 0.000) 3.764 28.436 ( -1.327 -2.300 0.000) 2.655 28.524 ( 0.718 1.247 0.000) 1.439 28.760 ( -1.079 -1.876 0.000) 2.164 28.858 ( 1.568 2.720 0.000) 3.140 29.455 ( 2.547 4.411 0.000) 5.094 29.539 ( 2.671 4.566 0.000) 5.289 29.846 ( -2.480 -4.296 0.000) 4.961 30.107 ( -2.301 -3.691 0.000) 4.350 30.559 ( -6.214 -8.871 0.000) 10.831 30.982 ( 5.818 7.048 0.000) 9.140 32.322 ( 1.818 5.165 0.000) 5.476 32.797 ( -0.640 -2.172 0.000) 2.264 35.984 ( -1.579 -1.087 0.000) 1.917 36.035 ( 0.420 -1.220 0.000) 1.290 36.252 ( -2.200 -3.922 0.000) 4.497 36.553 ( 4.438 8.138 0.000) 9.270 37.112 ( -1.293 -2.291 0.000) 2.631 37.471 ( -0.453 -0.786 0.000) 0.907 ======================= Grid point 9 (6/40) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( -0.027 11.010 0.000) 11.010 1.320 ( 8.732 8.241 0.000) 12.007 1.624 ( 10.697 14.945 0.000) 18.379 1.630 ( -4.337 -5.791 0.000) 7.235 1.916 ( -7.378 7.438 0.000) 10.477 1.979 ( 1.099 -6.170 0.000) 6.267 2.050 ( 8.178 2.042 0.000) 8.429 2.068 ( -0.992 -8.409 0.000) 8.468 2.278 ( -3.957 -0.597 0.000) 4.002 2.648 ( 4.546 1.161 0.000) 4.692 2.769 ( 2.672 6.955 0.000) 7.450 2.975 ( -2.633 -6.153 0.000) 6.693 3.099 ( -3.478 -4.432 0.000) 5.634 3.373 ( -2.190 -4.517 0.000) 5.020 3.567 ( -4.436 0.657 0.000) 4.484 3.721 ( 0.051 -4.659 0.000) 4.659 3.767 ( -3.905 5.270 0.000) 6.559 3.879 ( 3.757 -1.361 0.000) 3.996 3.953 ( 0.106 -2.229 0.000) 2.231 3.982 ( -1.690 0.934 0.000) 1.931 4.223 ( 4.798 -0.397 0.000) 4.815 4.302 ( 0.122 -0.013 0.000) 0.123 4.306 ( -2.796 -3.137 0.000) 4.202 4.666 ( 1.827 4.728 0.000) 5.069 4.691 ( -0.027 -0.669 0.000) 0.670 4.693 ( 0.337 2.040 0.000) 2.067 4.714 ( -1.150 -0.053 0.000) 1.152 4.730 ( -0.559 0.407 0.000) 0.692 4.898 ( -0.506 0.239 0.000) 0.559 4.938 ( 0.878 3.986 0.000) 4.081 5.223 ( 0.745 -0.638 0.000) 0.981 5.266 ( 1.573 3.906 0.000) 4.211 5.269 ( 0.609 -7.934 0.000) 7.957 5.382 ( 3.113 5.768 0.000) 6.555 5.550 ( -1.945 6.191 0.000) 6.489 5.625 ( -6.545 0.011 0.000) 6.545 5.767 ( 0.983 -3.399 0.000) 3.538 5.846 ( -0.238 -5.987 0.000) 5.991 5.931 ( -3.065 -0.954 0.000) 3.210 6.085 ( 4.634 -8.545 0.000) 9.720 6.243 ( 0.569 2.020 0.000) 2.098 6.393 ( -0.822 4.470 0.000) 4.545 12.697 ( -0.152 -0.936 0.000) 0.948 12.791 ( -0.260 1.313 0.000) 1.338 12.832 ( 0.366 -0.336 0.000) 0.497 12.932 ( -0.227 -0.651 0.000) 0.689 13.037 ( 0.190 1.386 0.000) 1.399 13.112 ( 0.102 -1.974 0.000) 1.977 13.188 ( -0.658 1.546 0.000) 1.680 13.226 ( 0.960 -0.139 0.000) 0.970 13.241 ( -0.264 0.064 0.000) 0.271 13.314 ( 0.099 -0.684 0.000) 0.691 13.335 ( 0.491 0.751 0.000) 0.897 13.352 ( -0.564 -0.138 0.000) 0.580 17.286 ( -0.252 -0.277 0.000) 0.375 17.360 ( -1.170 1.842 0.000) 2.182 17.445 ( 1.639 -0.865 0.000) 1.853 17.470 ( -1.222 -2.412 0.000) 2.704 17.726 ( 1.406 2.282 0.000) 2.681 17.795 ( 0.286 0.105 0.000) 0.305 17.819 ( -0.256 0.535 0.000) 0.593 17.835 ( 0.974 0.143 0.000) 0.984 17.853 ( -0.424 -0.714 0.000) 0.830 17.878 ( -0.541 0.954 0.000) 1.097 17.897 ( -0.463 0.550 0.000) 0.719 17.897 ( 1.093 0.285 0.000) 1.129 17.925 ( -1.165 -0.241 0.000) 1.190 17.945 ( -0.745 -1.028 0.000) 1.270 17.984 ( 0.923 -2.402 0.000) 2.573 18.132 ( -0.630 2.196 0.000) 2.284 18.206 ( -0.712 -0.224 0.000) 0.747 18.221 ( 1.065 -1.340 0.000) 1.712 27.497 ( 0.734 0.129 0.000) 0.745 27.531 ( -1.080 -1.080 0.000) 1.527 27.601 ( 0.276 -0.766 0.000) 0.814 27.770 ( -1.863 3.277 0.000) 3.769 27.883 ( 4.406 2.076 0.000) 4.871 28.021 ( -2.531 -3.594 0.000) 4.396 28.399 ( -0.181 -1.614 0.000) 1.624 28.550 ( -0.806 3.175 0.000) 3.276 28.724 ( 1.128 -4.296 0.000) 4.441 28.901 ( -0.296 2.811 0.000) 2.827 29.557 ( 2.815 4.134 0.000) 5.001 29.649 ( 2.981 4.189 0.000) 5.141 29.746 ( -2.687 -4.257 0.000) 5.034 30.000 ( -6.876 2.077 0.000) 7.183 30.430 ( 6.473 -16.428 0.000) 17.657 31.100 ( -3.188 10.509 0.000) 10.983 32.399 ( -0.953 7.307 0.000) 7.369 32.763 ( 2.093 -6.490 0.000) 6.820 35.962 ( -0.498 0.726 0.000) 0.881 36.013 ( -2.157 0.785 0.000) 2.296 36.208 ( 4.174 -8.703 0.000) 9.652 36.686 ( -2.158 11.896 0.000) 12.090 37.061 ( 0.608 -5.029 0.000) 5.066 37.457 ( -0.239 -0.412 0.000) 0.476 ======================= Grid point 10 (7/40) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( -10.091 5.664 0.000) 11.572 1.328 ( -10.956 -3.496 0.000) 11.500 1.643 ( 7.712 0.608 0.000) 7.736 1.649 ( -19.865 -3.518 0.000) 20.174 1.847 ( -1.807 8.914 0.000) 9.095 1.955 ( 3.483 -3.462 0.000) 4.910 2.054 ( 4.545 -0.245 0.000) 4.551 2.110 ( -2.999 -6.588 0.000) 7.239 2.282 ( 3.968 3.350 0.000) 5.193 2.642 ( -3.643 -3.277 0.000) 4.900 2.805 ( -8.477 -0.098 0.000) 8.477 2.941 ( 8.708 0.561 0.000) 8.726 3.105 ( 5.153 0.390 0.000) 5.167 3.366 ( 4.572 -0.044 0.000) 4.572 3.581 ( 2.219 4.231 0.000) 4.778 3.704 ( 2.961 -2.379 0.000) 3.798 3.763 ( -2.677 5.759 0.000) 6.351 3.886 ( -0.680 -3.725 0.000) 3.786 3.950 ( 1.946 -1.151 0.000) 2.260 4.001 ( 1.833 1.557 0.000) 2.404 4.207 ( -2.996 -3.753 0.000) 4.802 4.302 ( -0.051 -0.110 0.000) 0.121 4.314 ( 4.178 0.246 0.000) 4.185 4.656 ( -5.120 1.131 0.000) 5.243 4.679 ( -0.893 0.403 0.000) 0.980 4.710 ( -1.653 -0.271 0.000) 1.675 4.722 ( 0.868 0.641 0.000) 1.079 4.727 ( 1.300 0.917 0.000) 1.590 4.908 ( 0.721 0.162 0.000) 0.739 4.928 ( -4.782 1.651 0.000) 5.059 5.188 ( -2.629 0.547 0.000) 2.685 5.270 ( 6.575 -4.511 0.000) 7.973 5.295 ( -2.574 -0.846 0.000) 2.710 5.400 ( -5.332 -0.645 0.000) 5.371 5.550 ( -4.414 4.798 0.000) 6.520 5.614 ( 3.795 7.043 0.000) 8.000 5.747 ( 0.899 -2.980 0.000) 3.112 5.846 ( 5.300 -2.786 0.000) 5.988 5.956 ( 3.406 3.011 0.000) 4.546 6.077 ( 4.976 -9.282 0.000) 10.532 6.243 ( -2.030 0.516 0.000) 2.094 6.392 ( -3.508 2.965 0.000) 4.593 12.697 ( 0.892 -0.338 0.000) 0.954 12.791 ( -1.021 0.883 0.000) 1.350 12.832 ( 0.117 -0.484 0.000) 0.498 12.932 ( 0.685 -0.132 0.000) 0.697 13.037 ( -1.313 0.534 0.000) 1.417 13.112 ( 1.673 -1.079 0.000) 1.991 13.191 ( -0.833 1.505 0.000) 1.720 13.219 ( -0.661 -0.837 0.000) 1.066 13.245 ( 0.192 0.036 0.000) 0.196 13.314 ( 0.556 -0.434 0.000) 0.705 13.335 ( -0.908 -0.032 0.000) 0.909 13.352 ( 0.401 0.408 0.000) 0.572 17.282 ( 0.050 0.213 0.000) 0.219 17.368 ( -0.453 1.990 0.000) 2.041 17.436 ( -0.104 -1.751 0.000) 1.754 17.476 ( 2.571 -0.467 0.000) 2.613 17.721 ( -2.927 0.074 0.000) 2.928 17.797 ( -0.221 -0.239 0.000) 0.326 17.820 ( -0.327 0.499 0.000) 0.596 17.834 ( -0.615 -0.771 0.000) 0.986 17.854 ( 0.833 -0.005 0.000) 0.833 17.878 ( -0.570 0.943 0.000) 1.102 17.896 ( -0.031 0.509 0.000) 0.510 17.897 ( -0.787 -0.797 0.000) 1.120 17.939 ( 1.318 1.753 0.000) 2.193 17.945 ( 1.263 0.132 0.000) 1.270 17.971 ( 0.873 -2.703 0.000) 2.840 18.135 ( -1.315 1.615 0.000) 2.083 18.198 ( 0.081 0.059 0.000) 0.100 18.227 ( 0.974 -1.187 0.000) 1.535 27.496 ( -0.457 -0.461 0.000) 0.649 27.536 ( 1.893 0.176 0.000) 1.901 27.595 ( -0.151 -0.407 0.000) 0.434 27.768 ( -1.959 3.084 0.000) 3.654 27.888 ( -3.772 -2.768 0.000) 4.679 28.020 ( 4.425 0.451 0.000) 4.448 28.399 ( 1.488 -0.650 0.000) 1.623 28.550 ( -2.345 2.285 0.000) 3.274 28.724 ( 3.154 -3.123 0.000) 4.439 28.901 ( -2.285 1.660 0.000) 2.824 29.557 ( -4.987 -0.371 0.000) 5.001 29.648 ( -5.147 -0.439 0.000) 5.166 29.746 ( 5.030 0.198 0.000) 5.034 30.004 ( 1.779 6.939 0.000) 7.163 30.435 ( 11.603 -14.210 0.000) 18.345 31.089 ( -8.602 8.535 0.000) 12.118 32.412 ( -5.092 4.401 0.000) 6.730 32.755 ( 4.208 -5.110 0.000) 6.620 35.974 ( 0.393 0.126 0.000) 0.413 36.000 ( -0.442 2.843 0.000) 2.877 36.208 ( 5.369 -7.803 0.000) 9.472 36.688 ( -9.063 7.746 0.000) 11.922 37.060 ( 4.036 -3.044 0.000) 5.055 37.457 ( 0.476 0.001 0.000) 0.476 ======================= Grid point 15 (8/40) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( -0.000 -0.000 0.000) 0.000 1.488 ( -3.598 -7.196 0.000) 8.046 1.488 ( 3.598 7.196 0.000) 8.046 1.883 ( -0.000 -0.000 0.000) 0.000 1.884 ( -3.868 -7.737 0.000) 8.650 1.884 ( 3.868 7.737 0.000) 8.650 2.019 ( -0.000 -0.000 0.000) 0.000 2.165 ( -3.540 -7.080 0.000) 7.916 2.165 ( 3.540 7.080 0.000) 7.916 2.646 ( -0.000 -0.000 0.000) 0.000 2.859 ( -0.000 -0.000 0.000) 0.000 2.976 ( -3.191 -6.381 0.000) 7.134 2.976 ( 3.191 6.381 0.000) 7.134 3.336 ( -0.000 -0.000 0.000) 0.000 3.615 ( -1.717 -3.434 0.000) 3.840 3.615 ( 1.717 3.434 0.000) 3.840 3.854 ( -0.000 -0.000 0.000) 0.000 3.882 ( -1.685 -3.370 0.000) 3.767 3.882 ( 1.685 3.370 0.000) 3.767 4.005 ( -0.000 -0.000 0.000) 0.000 4.243 ( -1.155 -2.310 0.000) 2.582 4.243 ( 1.155 2.310 0.000) 2.582 4.301 ( -0.000 -0.000 0.000) 0.000 4.691 ( -0.000 0.000 0.000) 0.000 4.712 ( -0.270 -0.541 0.000) 0.605 4.712 ( 0.270 0.541 0.000) 0.605 4.723 ( -0.241 -0.482 0.000) 0.539 4.723 ( 0.241 0.482 0.000) 0.539 4.892 ( -0.000 -0.000 0.000) 0.000 5.088 ( -3.980 -7.961 0.000) 8.901 5.088 ( 3.980 7.961 0.000) 8.901 5.251 ( -1.414 -2.829 0.000) 3.163 5.251 ( 1.414 2.829 0.000) 3.163 5.562 ( -3.278 -6.557 0.000) 7.330 5.562 ( 3.278 6.557 0.000) 7.330 5.700 ( -3.394 -6.789 0.000) 7.590 5.700 ( 3.394 6.789 0.000) 7.590 5.713 ( -0.000 -0.000 0.000) 0.000 5.950 ( -1.253 -2.506 0.000) 2.802 5.950 ( 1.253 2.506 0.000) 2.802 6.267 ( -0.000 -0.000 0.000) 0.000 6.439 ( -0.000 -0.000 0.000) 0.000 12.686 ( -0.000 -0.000 0.000) 0.000 12.817 ( -0.477 -0.954 0.000) 1.066 12.817 ( 0.477 0.954 0.000) 1.066 12.925 ( -0.000 -0.000 0.000) 0.000 13.072 ( -0.826 -1.652 0.000) 1.847 13.072 ( 0.826 1.652 0.000) 1.847 13.214 ( -0.353 -0.707 0.000) 0.790 13.214 ( 0.353 0.707 0.000) 0.790 13.243 ( -0.000 -0.000 0.000) 0.000 13.304 ( -0.000 -0.000 0.000) 0.000 13.347 ( -0.169 -0.337 0.000) 0.377 13.347 ( 0.169 0.337 0.000) 0.377 17.286 ( -0.000 -0.000 0.000) 0.000 17.407 ( -1.053 -2.106 0.000) 2.354 17.407 ( 1.053 2.106 0.000) 2.354 17.443 ( -0.000 -0.000 0.000) 0.000 17.773 ( -0.944 -1.888 0.000) 2.111 17.773 ( 0.944 1.888 0.000) 2.111 17.834 ( -0.254 -0.507 0.000) 0.567 17.834 ( 0.254 0.507 0.000) 0.567 17.839 ( -0.000 -0.000 0.000) 0.000 17.897 ( -0.232 -0.463 0.000) 0.518 17.897 ( 0.232 0.463 0.000) 0.518 17.924 ( 0.000 -0.000 0.000) 0.000 17.930 ( -0.391 -0.783 0.000) 0.875 17.930 ( -0.000 -0.000 0.000) 0.000 17.930 ( 0.391 0.783 0.000) 0.875 18.181 ( -0.942 -1.885 0.000) 2.107 18.181 ( 0.942 1.885 0.000) 2.107 18.205 ( 0.000 -0.000 0.000) 0.000 27.508 ( -0.442 -0.884 0.000) 0.989 27.508 ( 0.442 0.884 0.000) 0.989 27.594 ( -0.000 -0.000 0.000) 0.000 27.811 ( -0.000 -0.000 0.000) 0.000 27.941 ( -1.610 -3.219 0.000) 3.599 27.941 ( 1.610 3.219 0.000) 3.599 28.381 ( -0.000 -0.000 0.000) 0.000 28.631 ( -1.968 -3.936 0.000) 4.401 28.631 ( 1.968 3.936 0.000) 4.401 28.933 ( -0.000 -0.000 0.000) 0.000 29.651 ( -2.112 -4.223 0.000) 4.722 29.651 ( 2.112 4.223 0.000) 4.722 29.702 ( -0.000 -0.000 0.000) 0.000 30.134 ( -4.877 -9.755 0.000) 10.906 30.134 ( 4.877 9.755 0.000) 10.906 31.215 ( -0.000 -0.000 0.000) 0.000 32.585 ( -4.236 -8.473 0.000) 9.473 32.585 ( 4.236 8.473 0.000) 9.473 35.975 ( -0.000 -0.000 0.000) 0.000 36.065 ( -2.152 -4.304 0.000) 4.812 36.065 ( 2.152 4.304 0.000) 4.812 36.910 ( -4.132 -8.263 0.000) 9.238 36.910 ( 4.132 8.263 0.000) 9.238 37.452 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 43 (9/40) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( -0.000 0.000 26.166) 26.166 0.525 ( -0.000 0.000 26.166) 26.166 0.948 ( 0.000 0.000 47.191) 47.191 1.702 ( 0.000 0.000 -7.762) 7.762 1.702 ( 0.000 0.000 -7.762) 7.762 2.166 ( 0.000 0.000 1.223) 1.223 2.166 ( -0.000 0.000 1.223) 1.223 2.181 ( 0.000 0.000 11.279) 11.279 2.181 ( 0.000 -0.000 11.279) 11.279 2.394 ( -0.000 0.000 -3.060) 3.060 2.479 ( 0.000 -0.000 9.497) 9.497 3.272 ( 0.000 0.000 -4.657) 4.657 3.272 ( 0.000 -0.000 -4.657) 4.657 3.549 ( 0.000 -0.000 -9.341) 9.341 3.549 ( 0.000 0.000 -9.341) 9.341 3.863 ( 0.000 0.000 -9.342) 9.342 3.966 ( 0.000 0.000 8.630) 8.630 3.966 ( 0.000 0.000 8.630) 8.630 3.972 ( 0.000 -0.000 -3.928) 3.928 4.075 ( 0.000 0.000 -4.891) 4.891 4.075 ( 0.000 -0.000 -4.891) 4.891 4.207 ( -0.000 0.000 8.232) 8.232 4.515 ( 0.000 0.000 3.227) 3.227 4.515 ( 0.000 0.000 3.227) 3.227 4.669 ( 0.000 0.000 9.211) 9.211 4.765 ( 0.000 -0.000 0.367) 0.367 4.788 ( 0.000 0.000 -6.949) 6.949 4.788 ( -0.000 -0.000 -6.949) 6.949 4.871 ( 0.000 0.000 4.233) 4.233 4.871 ( 0.000 -0.000 4.233) 4.233 5.109 ( 0.000 0.000 0.773) 0.773 5.217 ( -0.000 0.000 4.314) 4.314 5.256 ( 0.000 0.000 4.445) 4.445 5.256 ( -0.000 0.000 4.445) 4.445 5.691 ( 0.000 -0.000 -4.294) 4.294 5.810 ( -0.000 -0.000 0.052) 0.052 5.893 ( 0.000 0.000 -9.922) 9.922 5.893 ( 0.000 0.000 -9.922) 9.922 6.040 ( -0.000 0.000 -5.303) 5.303 6.267 ( 0.000 -0.000 4.107) 4.107 6.267 ( 0.000 0.000 4.107) 4.107 6.483 ( 0.000 0.000 -1.930) 1.930 12.769 ( 0.000 -0.000 1.370) 1.370 12.769 ( 0.000 -0.000 1.370) 1.370 12.867 ( 0.000 -0.000 -0.033) 0.033 12.985 ( 0.000 -0.000 -0.470) 0.470 12.985 ( 0.000 -0.000 -0.470) 0.470 13.148 ( 0.000 0.000 1.023) 1.023 13.166 ( -0.000 -0.000 -4.255) 4.255 13.182 ( -0.000 -0.000 -0.254) 0.254 13.182 ( 0.000 -0.000 -0.254) 0.254 13.304 ( 0.000 0.000 1.973) 1.973 13.355 ( 0.000 -0.000 -0.960) 0.960 13.355 ( 0.000 0.000 -0.960) 0.960 17.360 ( -0.000 0.000 -0.265) 0.265 17.360 ( 0.000 -0.000 -0.265) 0.265 17.424 ( -0.000 0.000 -1.269) 1.269 17.424 ( 0.000 -0.000 -1.269) 1.269 17.562 ( 0.000 0.000 0.677) 0.677 17.666 ( 0.000 0.000 0.316) 0.316 17.816 ( 0.000 -0.000 -0.089) 0.089 17.816 ( 0.000 0.000 -0.089) 0.089 17.825 ( 0.000 -0.000 -1.108) 1.108 17.825 ( 0.000 -0.000 -1.108) 1.108 17.911 ( 0.000 0.000 -0.825) 0.825 17.973 ( -0.000 -0.000 1.621) 1.621 18.000 ( 0.000 -0.000 0.235) 0.235 18.023 ( 0.000 0.000 1.578) 1.578 18.023 ( -0.000 0.000 1.578) 1.578 18.108 ( -0.000 0.000 -0.121) 0.121 18.173 ( 0.000 0.000 -0.308) 0.308 18.173 ( 0.000 0.000 -0.308) 0.308 27.578 ( 0.000 -0.000 -0.551) 0.551 27.578 ( 0.000 0.000 -0.551) 0.551 27.600 ( -0.000 -0.000 -0.266) 0.266 27.612 ( 0.000 -0.000 -0.183) 0.183 27.612 ( 0.000 0.000 -0.183) 0.183 28.140 ( 0.000 -0.000 -3.269) 3.269 28.525 ( -0.000 0.000 1.774) 1.774 28.525 ( 0.000 -0.000 1.774) 1.774 28.794 ( -0.000 0.000 0.750) 0.750 28.794 ( 0.000 0.000 0.750) 0.750 29.433 ( 0.000 0.000 -0.954) 0.954 29.906 ( 0.000 -0.000 -3.761) 3.761 30.247 ( -0.000 -0.000 3.316) 3.316 30.247 ( -0.000 -0.000 3.316) 3.316 30.774 ( -0.000 -0.000 -0.913) 0.913 30.774 ( 0.000 -0.000 -0.913) 0.913 32.906 ( 0.000 -0.000 8.077) 8.077 33.638 ( -0.000 0.000 2.356) 2.356 36.057 ( 0.000 0.000 0.113) 0.113 36.057 ( 0.000 0.000 0.113) 0.113 36.319 ( -0.000 0.000 -1.571) 1.571 36.319 ( 0.000 0.000 -1.571) 1.571 36.342 ( 0.000 0.000 -0.431) 0.431 37.426 ( -0.000 0.000 -6.504) 6.504 ======================= Grid point 44 (10/40) ======================= q-point: ( 0.17 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 7.993 3.844 15.444) 17.810 0.609 ( 7.279 5.081 19.213) 21.164 1.286 ( 19.007 10.709 35.078) 41.309 1.730 ( 1.310 0.918 -5.636) 5.858 1.766 ( 5.128 3.019 -4.769) 7.626 2.049 ( -5.878 -4.659 5.840) 9.506 2.113 ( -3.005 1.174 6.950) 7.663 2.218 ( 2.619 -1.698 3.737) 4.869 2.315 ( 7.803 6.329 2.817) 10.434 2.467 ( 4.103 1.996 4.110) 6.141 2.510 ( 2.769 1.602 5.752) 6.582 3.208 ( -4.235 -2.831 -3.660) 6.272 3.278 ( -3.644 -1.370 -8.145) 9.027 3.574 ( 0.977 -0.269 -8.312) 8.373 3.615 ( 4.233 2.814 -8.420) 9.835 3.784 ( -7.821 -5.012 -3.052) 9.778 3.846 ( -6.902 -2.850 2.170) 7.777 3.900 ( -0.590 -0.902 0.531) 1.202 3.975 ( 2.423 1.596 -4.333) 5.214 4.051 ( -3.084 -1.380 0.996) 3.523 4.180 ( 1.990 0.201 4.307) 4.748 4.209 ( 2.544 1.765 2.315) 3.866 4.405 ( -6.143 -3.638 5.115) 8.783 4.544 ( -4.164 -2.286 7.497) 8.875 4.613 ( 2.940 2.134 1.015) 3.772 4.720 ( -1.357 -1.531 -4.605) 5.039 4.767 ( -0.639 -0.863 -3.137) 3.316 4.799 ( -0.684 0.341 -0.224) 0.797 4.865 ( 0.822 0.914 2.655) 2.926 4.896 ( 2.327 1.219 4.365) 5.095 5.182 ( 1.119 -0.147 6.068) 6.172 5.234 ( 0.406 2.005 3.393) 3.962 5.268 ( 3.166 0.551 1.973) 3.771 5.302 ( 3.300 2.032 -0.941) 3.987 5.572 ( -6.976 -3.733 -5.789) 9.804 5.765 ( -2.875 -2.237 -1.284) 3.862 5.915 ( 1.321 0.401 -6.022) 6.178 5.978 ( -1.629 0.486 -1.763) 2.449 6.004 ( 0.782 -0.348 -4.573) 4.652 6.191 ( -8.824 -4.658 9.035) 13.460 6.259 ( -2.361 -1.984 3.703) 4.819 6.262 ( -0.218 0.093 2.739) 2.749 12.756 ( -0.917 -0.530 1.497) 1.834 12.775 ( 0.432 0.250 1.308) 1.400 12.845 ( -0.716 -0.415 1.058) 1.343 12.972 ( -0.947 -0.553 -0.137) 1.105 12.994 ( 0.715 0.420 -0.357) 0.903 13.148 ( -0.898 -0.408 -2.536) 2.721 13.155 ( 0.494 0.132 0.529) 0.736 13.185 ( 0.338 0.249 -0.499) 0.652 13.206 ( 1.225 0.697 -1.592) 2.126 13.307 ( 0.271 0.152 1.532) 1.563 13.347 ( -0.657 -0.369 -0.830) 1.121 13.354 ( -0.081 -0.054 -0.871) 0.877 17.330 ( -2.079 -0.702 -0.327) 2.218 17.355 ( -0.024 -0.703 -0.222) 0.738 17.418 ( -0.558 -0.295 -2.827) 2.897 17.444 ( 0.330 0.374 -5.218) 5.242 17.601 ( 2.695 1.577 0.351) 3.142 17.691 ( 1.184 0.638 -2.306) 2.670 17.818 ( 0.420 0.104 -0.141) 0.455 17.827 ( 0.020 0.622 -0.870) 1.070 17.838 ( 1.054 0.131 -0.629) 1.234 17.866 ( 1.988 1.176 1.501) 2.755 17.908 ( -0.183 -0.067 0.165) 0.256 17.967 ( -0.494 -0.283 2.814) 2.871 17.993 ( -0.753 -0.582 0.348) 1.013 17.997 ( -1.326 -1.164 1.242) 2.157 18.020 ( -0.151 0.516 1.484) 1.579 18.114 ( 0.237 -0.106 0.091) 0.275 18.182 ( 0.495 0.649 -0.380) 0.900 18.200 ( 1.330 0.534 -2.353) 2.755 27.521 ( -1.935 -1.117 -0.004) 2.235 27.579 ( 0.250 -0.589 -0.352) 0.730 27.602 ( -1.216 0.629 -0.405) 1.428 27.653 ( 2.427 0.540 -2.562) 3.570 27.689 ( 4.430 2.823 -1.654) 5.507 28.107 ( -2.443 -1.410 -3.650) 4.613 28.531 ( 0.367 0.392 2.365) 2.425 28.561 ( 1.451 0.593 3.953) 4.252 28.791 ( -0.480 0.309 0.526) 0.776 28.823 ( 2.655 1.006 0.570) 2.896 29.344 ( -5.407 -3.115 -0.411) 6.253 29.862 ( -3.760 -2.459 -4.239) 6.177 29.970 ( -11.006 -5.877 19.704) 23.322 30.213 ( -2.655 -1.720 4.421) 5.436 30.782 ( 2.984 -3.766 -0.301) 4.814 30.802 ( -1.563 4.650 0.513) 4.932 32.823 ( -22.711 -13.781 34.544) 43.578 32.915 ( -1.796 -0.437 11.554) 11.701 36.029 ( -1.188 -2.523 0.228) 2.798 36.040 ( -1.905 0.835 0.587) 2.161 36.331 ( 0.794 0.622 -1.688) 1.966 36.376 ( 2.633 1.237 -1.317) 3.194 36.809 ( 15.109 8.747 -20.966) 27.283 37.410 ( -1.176 -0.679 -6.832) 6.965 ======================= Grid point 45 (11/40) ======================= q-point: ( 0.33 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 6.334 3.594 13.498) 15.338 0.957 ( 17.946 10.974 -2.851) 21.228 1.615 ( 1.062 3.567 7.068) 7.988 1.691 ( 1.942 -6.590 1.255) 6.984 1.890 ( -5.716 0.272 6.283) 8.499 1.981 ( 8.607 9.137 7.434) 14.589 2.139 ( 4.751 -0.241 5.936) 7.606 2.253 ( 2.576 0.306 4.166) 4.908 2.441 ( -1.806 0.917 14.889) 15.027 2.572 ( 6.090 1.144 -0.159) 6.199 2.637 ( 7.738 5.135 0.063) 9.287 3.090 ( -6.080 -1.450 -1.603) 6.453 3.129 ( -6.520 -4.765 -2.169) 8.362 3.553 ( -7.723 -4.753 2.637) 9.444 3.562 ( -1.373 -1.447 -3.878) 4.361 3.706 ( -3.507 -3.154 4.446) 6.482 3.718 ( 2.027 2.077 -7.022) 7.598 3.892 ( -3.732 0.918 -2.407) 4.535 3.948 ( -0.891 -2.346 3.595) 4.385 4.094 ( 4.031 1.193 -6.571) 7.800 4.179 ( 1.117 0.240 2.471) 2.722 4.264 ( -0.230 2.098 -2.861) 3.555 4.349 ( 1.613 -1.630 -3.347) 4.057 4.425 ( -4.792 -2.083 7.148) 8.854 4.649 ( -1.513 2.929 -3.630) 4.904 4.702 ( 0.912 -3.091 -2.190) 3.896 4.756 ( -0.807 -2.564 2.072) 3.394 4.821 ( 2.446 3.149 0.704) 4.049 4.898 ( 0.769 2.091 0.011) 2.228 4.967 ( 3.119 1.960 5.263) 6.424 5.168 ( 1.399 -2.876 -2.544) 4.086 5.243 ( -0.456 0.005 2.302) 2.346 5.333 ( -5.731 4.993 -6.019) 9.695 5.376 ( 5.005 0.021 1.770) 5.309 5.458 ( 1.028 -2.327 2.986) 3.923 5.642 ( -5.502 -4.783 2.650) 7.757 5.895 ( -3.979 2.999 2.272) 5.476 5.935 ( 1.792 -2.566 2.347) 3.912 5.992 ( -2.267 -2.874 1.928) 4.137 6.136 ( -0.204 2.994 -5.307) 6.097 6.218 ( -0.786 -1.970 -0.989) 2.340 6.275 ( 1.252 0.416 0.019) 1.319 12.733 ( -0.843 -0.485 1.727) 1.982 12.784 ( 0.267 0.155 1.122) 1.164 12.842 ( 0.219 0.121 0.704) 0.747 12.949 ( -0.808 -0.482 0.277) 0.981 13.017 ( 0.975 0.593 -0.006) 1.141 13.129 ( -0.769 -0.387 -1.875) 2.063 13.160 ( 0.092 -0.155 -0.106) 0.209 13.203 ( 0.872 0.740 -0.975) 1.503 13.227 ( 0.446 0.176 -1.405) 1.485 13.318 ( 0.676 0.133 0.298) 0.750 13.328 ( -0.824 -0.163 -0.516) 0.986 13.349 ( -0.321 -0.256 -0.692) 0.804 17.290 ( -1.440 -0.293 -0.444) 1.535 17.346 ( 0.018 -0.856 0.005) 0.856 17.400 ( -0.776 -0.449 -4.934) 5.015 17.446 ( -0.192 0.216 -3.609) 3.621 17.670 ( 2.527 1.849 -0.597) 3.187 17.715 ( 0.951 0.136 -3.935) 4.051 17.833 ( 1.091 -0.272 -0.120) 1.131 17.834 ( -0.337 1.351 -0.476) 1.472 17.858 ( 0.856 0.105 0.176) 0.880 17.879 ( -0.427 -0.388 0.380) 0.691 17.911 ( 0.015 0.558 2.121) 2.194 17.952 ( -0.873 -0.091 3.108) 3.230 17.953 ( -0.627 -2.033 1.476) 2.589 17.976 ( -0.881 -0.503 1.229) 1.594 18.031 ( 0.176 1.101 2.227) 2.491 18.110 ( -0.069 -0.648 -0.046) 0.653 18.196 ( 0.018 0.592 -0.402) 0.716 18.219 ( 0.710 0.063 -1.821) 1.956 27.497 ( -0.097 -0.022 0.125) 0.160 27.557 ( -1.229 -1.450 0.002) 1.900 27.599 ( -0.305 1.075 -0.593) 1.265 27.686 ( 1.041 0.086 -2.433) 2.648 27.802 ( 4.735 2.701 -2.750) 6.106 28.032 ( -3.647 -2.090 -4.147) 5.905 28.541 ( -0.506 1.123 5.709) 5.841 28.561 ( 0.280 -1.577 6.595) 6.787 28.784 ( -0.909 0.730 0.009) 1.166 28.881 ( 2.006 0.177 2.445) 3.168 29.309 ( 3.374 1.948 -6.609) 7.672 29.713 ( -7.383 -4.941 -4.021) 9.752 29.862 ( -1.317 0.538 11.660) 11.746 30.134 ( -2.959 -2.396 8.220) 9.059 30.793 ( 6.381 -10.577 2.041) 12.520 30.822 ( -5.426 11.583 0.144) 12.792 32.551 ( -3.525 -3.012 21.154) 21.656 32.921 ( 0.326 0.809 9.322) 9.362 35.979 ( -1.160 -2.054 0.464) 2.404 36.016 ( -1.493 0.718 1.521) 2.249 36.351 ( 0.562 0.594 -1.877) 2.047 36.440 ( 2.575 0.989 -2.878) 3.987 36.994 ( 3.140 1.851 -11.107) 11.690 37.379 ( -1.188 -0.685 -8.081) 8.197 ======================= Grid point 46 (12/40) ======================= q-point: (-0.50 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 0.000 0.000 12.696) 12.696 1.334 ( 0.000 0.000 0.009) 0.009 1.407 ( 0.000 -0.000 -11.912) 11.912 1.762 ( 0.000 0.000 0.740) 0.740 1.804 ( 0.000 0.000 4.829) 4.829 2.158 ( 0.000 0.000 8.696) 8.696 2.204 ( 0.000 0.000 1.112) 1.112 2.333 ( -0.000 0.000 19.646) 19.646 2.352 ( 0.000 0.000 16.627) 16.627 2.630 ( 0.000 0.000 -5.054) 5.054 2.795 ( 0.000 0.000 4.580) 4.580 2.979 ( 0.000 -0.000 -3.189) 3.189 3.041 ( 0.000 0.000 -0.200) 0.200 3.439 ( 0.000 0.000 5.579) 5.579 3.542 ( 0.000 0.000 -2.213) 2.213 3.650 ( 0.000 0.000 3.428) 3.428 3.771 ( 0.000 0.000 -5.147) 5.147 3.818 ( 0.000 0.000 2.110) 2.110 3.948 ( 0.000 0.000 -2.529) 2.529 4.126 ( 0.000 0.000 3.551) 3.551 4.224 ( 0.000 0.000 -3.007) 3.007 4.270 ( 0.000 0.000 -9.753) 9.753 4.327 ( 0.000 0.000 -4.169) 4.169 4.386 ( 0.000 0.000 5.842) 5.842 4.657 ( 0.000 -0.000 -2.970) 2.970 4.689 ( 0.000 0.000 -2.641) 2.641 4.729 ( 0.000 0.000 2.555) 2.555 4.870 ( 0.000 0.000 0.853) 0.853 4.912 ( 0.000 0.000 1.577) 1.577 5.016 ( 0.000 0.000 4.915) 4.915 5.207 ( -0.000 0.000 -8.027) 8.027 5.213 ( 0.000 -0.000 -5.426) 5.426 5.257 ( 0.000 0.000 -2.357) 2.357 5.433 ( 0.000 0.000 3.484) 3.484 5.506 ( 0.000 0.000 14.720) 14.720 5.531 ( -0.000 -0.000 -4.691) 4.691 5.879 ( 0.000 0.000 2.207) 2.207 5.929 ( 0.000 0.000 1.054) 1.054 5.951 ( 0.000 0.000 7.684) 7.684 6.158 ( 0.000 -0.000 -6.132) 6.132 6.194 ( 0.000 0.000 -4.450) 4.450 6.293 ( 0.000 0.000 -0.951) 0.951 12.722 ( 0.000 0.000 1.831) 1.831 12.787 ( 0.000 0.000 0.997) 0.997 12.846 ( 0.000 0.000 0.579) 0.579 12.938 ( 0.000 0.000 0.414) 0.414 13.031 ( 0.000 0.000 0.339) 0.339 13.118 ( 0.000 0.000 -1.712) 1.712 13.159 ( 0.000 0.000 -0.343) 0.343 13.221 ( -0.000 -0.000 -1.360) 1.360 13.226 ( 0.000 0.000 -1.079) 1.079 13.317 ( 0.000 0.000 -0.638) 0.638 13.335 ( 0.000 0.000 -0.541) 0.541 13.338 ( 0.000 0.000 -0.169) 0.169 17.275 ( 0.000 0.000 -0.544) 0.544 17.341 ( 0.000 0.000 0.148) 0.148 17.390 ( 0.000 0.000 -5.378) 5.378 17.445 ( 0.000 0.000 -2.903) 2.903 17.711 ( 0.000 0.000 -1.008) 1.008 17.722 ( 0.000 0.000 -4.708) 4.708 17.840 ( 0.000 -0.000 -1.153) 1.153 17.844 ( 0.000 0.000 0.540) 0.540 17.862 ( 0.000 0.000 0.381) 0.381 17.873 ( 0.000 0.000 1.123) 1.123 17.910 ( 0.000 0.000 1.804) 1.804 17.933 ( 0.000 0.000 0.706) 0.706 17.952 ( 0.000 -0.000 3.632) 3.632 17.958 ( -0.000 0.000 1.827) 1.827 18.040 ( 0.000 0.000 2.630) 2.630 18.105 ( 0.000 0.000 -0.059) 0.059 18.197 ( 0.000 0.000 -0.479) 0.479 18.227 ( 0.000 0.000 -1.285) 1.285 27.507 ( -0.000 -0.000 -0.018) 0.018 27.527 ( 0.000 0.000 0.173) 0.173 27.603 ( 0.000 -0.000 -0.494) 0.494 27.696 ( 0.000 0.000 -2.082) 2.082 27.890 ( 0.000 0.000 -2.850) 2.850 27.957 ( -0.000 -0.000 -4.532) 4.532 28.535 ( 0.000 0.000 9.983) 9.983 28.561 ( 0.000 0.000 4.231) 4.231 28.778 ( 0.000 0.000 -0.410) 0.410 28.897 ( 0.000 0.000 2.956) 2.956 29.418 ( 0.000 0.000 -9.221) 9.221 29.561 ( 0.000 0.000 -5.949) 5.949 29.863 ( 0.000 0.000 8.289) 8.289 30.087 ( 0.000 0.000 11.364) 11.364 30.795 ( 0.000 -0.000 2.675) 2.675 30.836 ( -0.000 0.000 -0.177) 0.177 32.513 ( 0.000 0.000 16.232) 16.232 32.930 ( 0.000 0.000 9.427) 9.427 35.957 ( 0.000 0.000 0.569) 0.569 36.006 ( 0.000 0.000 1.916) 1.916 36.360 ( 0.000 -0.000 -1.959) 1.959 36.472 ( 0.000 0.000 -3.672) 3.672 37.026 ( 0.000 0.000 -7.360) 7.360 37.363 ( 0.000 0.000 -8.916) 8.916 ======================= Grid point 51 (13/40) ======================= q-point: ( 0.17 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( 5.352 10.546 12.389) 17.128 0.821 ( 10.053 15.298 1.157) 18.342 1.557 ( 4.834 9.161 15.025) 18.249 1.768 ( -4.790 3.648 4.533) 7.537 1.846 ( 9.292 3.648 0.491) 9.994 1.998 ( 3.057 -8.420 2.672) 9.348 2.039 ( -4.470 5.516 8.355) 10.965 2.263 ( -0.718 1.047 5.696) 5.836 2.462 ( 7.411 5.779 0.575) 9.415 2.509 ( -1.711 3.398 14.471) 14.963 2.595 ( 3.825 6.452 -2.889) 8.038 3.091 ( -3.756 -7.392 -2.160) 8.569 3.197 ( -3.217 -6.182 -3.246) 7.688 3.594 ( -3.664 -6.825 -0.428) 7.758 3.635 ( -2.294 1.858 -1.295) 3.223 3.649 ( 0.923 -0.961 -7.367) 7.487 3.751 ( -1.949 -4.420 0.200) 4.834 3.885 ( 1.173 -0.419 -3.947) 4.139 3.997 ( -0.895 -2.457 8.591) 8.980 4.072 ( 0.411 3.579 -7.184) 8.037 4.187 ( -1.478 0.059 4.315) 4.561 4.220 ( 2.289 0.322 -0.941) 2.496 4.351 ( -0.966 0.600 -3.870) 4.034 4.458 ( -2.550 -5.169 6.618) 8.776 4.626 ( 0.611 -2.444 -3.878) 4.624 4.727 ( -2.730 -0.308 -3.071) 4.120 4.750 ( 0.072 2.683 1.052) 2.883 4.812 ( 2.119 0.464 2.680) 3.448 4.898 ( 2.714 1.165 0.615) 3.017 4.936 ( 0.890 2.698 3.363) 4.402 5.173 ( -2.266 0.742 -0.481) 2.432 5.264 ( -0.872 -2.622 -0.345) 2.785 5.276 ( 3.061 1.153 4.694) 5.721 5.365 ( 2.168 4.156 -0.711) 4.742 5.522 ( 0.119 0.021 -1.898) 1.902 5.723 ( -5.464 -0.650 -2.076) 5.881 5.822 ( 0.362 -7.924 4.466) 9.103 5.958 ( -1.079 -0.782 1.456) 1.974 6.045 ( -5.715 -0.874 -1.294) 5.924 6.076 ( 4.083 -3.500 -0.059) 5.378 6.199 ( -1.720 -1.518 1.602) 2.798 6.314 ( 1.427 2.899 -1.363) 3.507 12.735 ( -0.705 -1.223 1.655) 2.175 12.788 ( 0.479 0.827 1.188) 1.525 12.839 ( -0.069 -0.109 0.796) 0.806 12.953 ( -0.619 -1.048 0.198) 1.233 13.012 ( 0.709 1.184 -0.179) 1.392 13.127 ( -0.649 -1.186 -1.344) 1.907 13.172 ( 0.244 0.959 -0.467) 1.094 13.192 ( 0.558 0.374 -0.979) 1.187 13.223 ( 0.346 0.710 -1.485) 1.682 13.313 ( 0.091 0.304 0.613) 0.690 13.333 ( -0.340 -0.782 -0.582) 1.032 13.353 ( -0.099 -0.107 -0.726) 0.741 17.297 ( -0.418 -1.595 -0.216) 1.663 17.361 ( -0.660 0.654 -0.611) 1.112 17.400 ( -0.434 -1.008 -3.987) 4.136 17.441 ( -0.063 -0.796 -4.218) 4.293 17.651 ( 1.802 2.702 -0.330) 3.265 17.710 ( 0.414 1.188 -3.671) 3.880 17.819 ( 0.203 0.141 -0.476) 0.537 17.843 ( 1.003 0.613 0.077) 1.178 17.857 ( 0.207 1.390 -0.611) 1.533 17.879 ( -0.162 -0.095 1.013) 1.030 17.905 ( 0.209 -0.249 1.749) 1.779 17.951 ( -0.773 -0.959 2.983) 3.227 17.981 ( -0.464 -0.830 0.878) 1.294 17.984 ( -2.121 0.180 1.851) 2.821 18.005 ( 1.381 -1.570 1.658) 2.668 18.123 ( -0.056 0.893 0.276) 0.936 18.193 ( 1.058 0.164 -0.711) 1.286 18.210 ( -0.409 0.401 -1.822) 1.910 27.498 ( -0.434 -0.772 0.123) 0.895 27.565 ( -1.392 -0.888 -0.136) 1.657 27.595 ( 0.953 -0.662 -0.254) 1.187 27.702 ( 0.863 2.466 -3.674) 4.508 27.757 ( 2.417 4.022 -1.744) 5.006 28.055 ( -1.965 -3.418 -4.049) 5.652 28.538 ( 0.264 -1.020 5.915) 6.008 28.567 ( -0.377 1.335 4.711) 4.911 28.796 ( 0.817 -1.432 2.295) 2.826 28.858 ( 0.257 2.864 0.086) 2.877 29.295 ( 0.507 0.854 -4.783) 4.885 29.780 ( -4.154 -4.703 -4.729) 7.858 29.854 ( -0.673 -4.557 14.584) 15.294 30.180 ( -1.400 -1.393 6.559) 6.850 30.620 ( -5.224 -7.462 4.536) 10.176 30.963 ( 5.247 6.805 -1.926) 8.807 32.612 ( -3.515 -4.216 25.075) 25.668 32.888 ( -0.286 -1.830 8.771) 8.964 35.995 ( -1.754 -0.659 1.024) 2.135 36.038 ( 0.909 -1.339 0.358) 1.658 36.242 ( -2.287 -3.715 -0.941) 4.463 36.525 ( 4.100 7.460 -2.691) 8.927 36.953 ( 2.093 3.547 -13.658) 14.265 37.387 ( -0.768 -1.330 -7.704) 7.856 ======================= Grid point 52 (14/40) ======================= q-point: ( 0.33 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( -0.140 10.257 10.776) 14.878 1.187 ( 13.699 9.851 -4.249) 17.400 1.517 ( -7.836 -8.589 -5.600) 12.905 1.727 ( -1.840 6.112 -0.630) 6.413 1.949 ( -3.329 1.961 3.094) 4.950 2.086 ( 5.816 -0.435 6.963) 9.083 2.116 ( 6.402 1.573 10.664) 12.537 2.245 ( 2.546 -0.771 12.929) 13.200 2.447 ( -5.509 -1.803 17.741) 18.664 2.625 ( 3.790 3.438 -2.309) 5.614 2.754 ( 4.790 6.138 0.630) 7.811 2.990 ( -0.105 -5.175 0.152) 5.178 3.041 ( -5.605 -4.827 -2.261) 7.735 3.435 ( -2.791 -4.921 4.830) 7.438 3.614 ( -3.208 3.905 0.682) 5.099 3.663 ( -0.931 0.261 -0.740) 1.218 3.739 ( 2.461 -0.395 -6.788) 7.231 3.900 ( -5.516 0.475 8.287) 9.966 3.922 ( 1.862 -0.312 -2.964) 3.514 4.089 ( 1.526 -2.017 1.080) 2.750 4.196 ( 1.834 1.004 0.036) 2.091 4.279 ( 0.981 -1.696 -3.297) 3.835 4.345 ( -2.348 1.311 -6.206) 6.763 4.388 ( 0.253 0.858 -0.888) 1.261 4.599 ( 0.989 -5.151 -7.012) 8.757 4.695 ( -0.191 -0.488 -0.817) 0.971 4.756 ( -1.289 2.790 1.941) 3.635 4.858 ( 1.622 0.043 3.176) 3.567 4.928 ( -0.740 -0.029 2.059) 2.189 4.990 ( 2.754 0.466 1.133) 3.014 5.114 ( -1.229 -3.798 -5.534) 6.823 5.251 ( 0.213 3.796 -1.888) 4.245 5.377 ( 1.265 0.980 4.987) 5.238 5.437 ( 2.957 4.533 -0.601) 5.446 5.517 ( -6.389 6.320 -1.310) 9.082 5.576 ( -3.375 -2.209 1.210) 4.211 5.844 ( 6.896 -5.644 5.441) 10.441 5.882 ( -4.072 -5.230 2.624) 7.129 5.953 ( -1.444 0.368 1.885) 2.403 6.090 ( 2.056 -6.260 2.056) 6.902 6.185 ( -0.234 1.585 -5.463) 5.693 6.360 ( -0.726 4.021 -3.148) 5.158 12.715 ( -0.121 -0.923 1.793) 2.021 12.801 ( -0.304 1.243 0.982) 1.613 12.840 ( 0.339 -0.343 0.637) 0.799 12.936 ( -0.201 -0.627 0.394) 0.767 13.038 ( 0.352 1.397 0.135) 1.447 13.104 ( -0.098 -1.545 -0.819) 1.752 13.178 ( -0.638 1.353 -0.824) 1.708 13.211 ( 0.972 -0.012 -1.352) 1.665 13.227 ( -0.154 -0.135 -1.259) 1.276 13.307 ( -0.009 -0.823 -0.743) 1.109 13.335 ( 0.400 0.520 -0.055) 0.658 13.346 ( -0.523 -0.022 -0.577) 0.779 17.281 ( -0.362 -0.293 -0.464) 0.658 17.355 ( -0.813 1.368 -0.466) 1.658 17.387 ( -0.077 -0.642 -5.176) 5.216 17.430 ( 0.452 -1.622 -2.473) 2.992 17.704 ( 1.093 1.142 -1.650) 2.285 17.726 ( 0.234 0.913 -4.157) 4.262 17.827 ( 0.465 -0.013 -0.619) 0.775 17.859 ( -0.241 -0.497 0.759) 0.939 17.868 ( -0.213 0.803 -0.170) 0.848 17.875 ( 0.075 1.203 0.902) 1.505 17.915 ( 0.868 -0.272 1.275) 1.566 17.923 ( -0.869 -0.920 2.118) 2.467 17.954 ( -0.988 0.330 2.635) 2.833 17.964 ( -0.420 -0.448 1.953) 2.047 18.011 ( 1.085 -2.200 2.241) 3.322 18.134 ( -0.657 2.204 0.168) 2.306 18.199 ( -0.545 -0.331 -0.729) 0.969 18.211 ( 1.055 -0.775 -0.861) 1.567 27.497 ( 0.653 0.116 0.066) 0.666 27.531 ( -0.972 -1.150 0.054) 1.507 27.600 ( 0.169 -0.426 -0.095) 0.468 27.729 ( -0.970 3.024 -2.983) 4.357 27.851 ( 3.958 2.090 -2.719) 5.237 27.973 ( -2.739 -3.454 -4.173) 6.070 28.514 ( -0.113 -1.823 9.110) 9.292 28.597 ( -0.130 3.554 4.253) 5.544 28.766 ( -0.478 -3.169 3.437) 4.700 28.895 ( 0.703 1.410 -0.450) 1.638 29.394 ( 4.701 6.018 -8.812) 11.660 29.627 ( -7.032 -3.572 -6.344) 10.122 29.825 ( 1.414 -3.698 8.128) 9.041 30.144 ( -3.161 3.546 10.483) 11.509 30.507 ( 4.929 -13.486 6.119) 15.608 31.077 ( -2.561 9.507 -2.430) 10.142 32.571 ( -2.637 4.826 16.306) 17.208 32.867 ( 2.276 -5.743 9.940) 11.704 35.973 ( -0.781 1.238 0.984) 1.764 36.024 ( -1.598 0.248 1.270) 2.056 36.196 ( 3.812 -8.157 -1.140) 9.076 36.644 ( -2.454 11.203 -4.083) 12.174 36.979 ( 1.921 -3.495 -7.724) 8.693 37.364 ( -0.421 -0.625 -8.803) 8.835 ======================= Grid point 53 (15/40) ======================= q-point: (-0.50 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( -8.853 5.320 11.712) 15.615 1.186 ( -15.927 -6.932 -6.020) 18.384 1.501 ( 9.929 2.925 -4.890) 11.448 1.809 ( 4.720 4.990 -3.057) 7.518 1.912 ( -6.392 7.650 4.592) 10.975 1.983 ( -7.360 -11.041 11.266) 17.406 2.178 ( 1.559 -1.726 6.382) 6.793 2.272 ( -3.490 -5.681 14.034) 15.538 2.425 ( 4.149 5.206 16.589) 17.875 2.645 ( -2.776 -2.385 0.773) 3.741 2.760 ( -9.624 -0.733 -2.219) 9.904 2.941 ( 6.041 -0.227 0.502) 6.066 3.071 ( 5.920 0.685 -2.110) 6.322 3.436 ( 5.896 -0.102 5.588) 8.124 3.609 ( -1.954 3.907 -1.135) 4.513 3.679 ( 1.576 2.256 1.553) 3.160 3.731 ( -1.472 -2.968 -4.995) 5.994 3.871 ( -0.640 3.230 -0.900) 3.414 3.945 ( 1.464 0.024 3.442) 3.741 4.099 ( 1.964 -2.452 2.358) 3.928 4.197 ( -1.159 -1.342 -0.946) 2.010 4.260 ( -2.155 -0.412 -7.845) 8.146 4.350 ( 3.696 1.512 4.746) 6.202 4.399 ( -2.337 0.495 -6.553) 6.974 4.583 ( 2.658 -2.802 -8.348) 9.198 4.702 ( 1.299 -0.465 -0.482) 1.462 4.774 ( -0.201 2.489 1.947) 3.166 4.845 ( -1.726 -1.819 3.213) 4.076 4.913 ( -0.812 0.865 1.158) 1.657 4.989 ( -1.733 -1.472 3.231) 3.951 5.144 ( 7.300 -3.068 -6.279) 10.106 5.251 ( -4.194 1.902 -4.844) 6.684 5.320 ( -6.192 3.648 3.595) 8.036 5.445 ( -3.281 -0.580 2.417) 4.117 5.535 ( -0.541 1.416 -3.143) 3.490 5.624 ( 3.764 10.075 7.776) 13.272 5.772 ( 1.188 -9.274 -0.128) 9.351 5.924 ( 5.680 -2.398 5.318) 8.142 5.965 ( 1.480 1.760 1.161) 2.576 6.064 ( 2.025 -4.198 0.827) 4.734 6.192 ( -0.219 0.273 -4.569) 4.583 6.361 ( -2.935 2.548 -2.964) 4.888 12.715 ( 0.859 -0.357 1.787) 2.015 12.801 ( -0.925 0.884 0.997) 1.622 12.840 ( 0.132 -0.465 0.630) 0.794 12.936 ( 0.653 -0.143 0.399) 0.778 13.038 ( -1.404 0.402 0.135) 1.466 13.104 ( 1.372 -0.683 -0.848) 1.752 13.180 ( -0.720 1.331 -0.922) 1.772 13.207 ( -0.606 -0.856 -0.997) 1.447 13.229 ( 0.200 -0.030 -1.513) 1.527 13.308 ( 0.862 -0.477 -0.659) 1.185 13.333 ( -0.775 0.089 -0.233) 0.814 13.348 ( 0.271 0.335 -0.462) 0.632 17.278 ( 0.137 0.276 -0.433) 0.531 17.362 ( -0.242 1.435 -0.631) 1.586 17.386 ( 0.561 -0.355 -4.703) 4.750 17.427 ( 0.980 -1.262 -2.831) 3.251 17.698 ( -1.796 -0.117 -1.960) 2.661 17.732 ( -0.632 -0.011 -3.811) 3.863 17.825 ( -0.360 -0.284 -0.354) 0.579 17.858 ( -0.201 0.023 0.480) 0.521 17.864 ( -0.219 0.524 0.260) 0.625 17.881 ( -0.646 0.528 0.480) 0.963 17.905 ( -0.217 -0.378 1.307) 1.378 17.931 ( 1.215 -0.302 2.051) 2.403 17.960 ( 0.929 0.366 1.905) 2.150 17.969 ( 0.518 1.430 2.690) 3.090 18.000 ( 0.644 -2.603 2.252) 3.501 18.137 ( -1.262 1.614 0.213) 2.060 18.193 ( 0.082 -0.039 -0.525) 0.532 18.215 ( 0.474 -0.989 -1.100) 1.553 27.496 ( -0.410 -0.442 0.124) 0.616 27.535 ( 1.797 0.104 -0.097) 1.803 27.594 ( -0.306 -0.148 -0.008) 0.340 27.731 ( -1.907 2.250 -2.784) 4.056 27.852 ( -3.784 -2.419 -2.975) 5.387 27.972 ( 4.378 0.672 -4.101) 6.037 28.511 ( 1.320 -0.674 8.755) 8.880 28.603 ( -2.528 1.727 5.046) 5.903 28.756 ( 2.191 -0.961 2.346) 3.351 28.901 ( -0.916 -0.100 0.231) 0.950 29.394 ( -7.552 -1.082 -8.763) 11.619 29.632 ( 7.084 4.410 -6.777) 10.750 29.815 ( 1.597 -2.980 8.464) 9.114 30.150 ( -1.028 4.358 10.464) 11.382 30.511 ( 9.762 -11.381 6.079) 16.179 31.068 ( -7.823 7.407 -2.231) 11.002 32.582 ( -2.205 4.698 16.144) 16.957 32.859 ( 3.436 -4.936 9.974) 11.647 35.992 ( 0.410 1.258 1.624) 2.095 36.002 ( -0.629 1.403 0.480) 1.611 36.198 ( 5.170 -7.180 -0.957) 8.899 36.645 ( -8.347 7.678 -4.117) 12.065 36.979 ( 2.045 -3.417 -7.724) 8.690 37.364 ( 0.752 0.053 -8.803) 8.835 ======================= Grid point 58 (16/40) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( -0.000 -0.000 11.530) 11.530 1.351 ( -3.003 -6.006 -6.343) 9.237 1.351 ( 3.003 6.006 -6.343) 9.237 1.796 ( -0.000 -0.000 -7.034) 7.034 2.013 ( -2.454 -4.909 3.539) 6.530 2.013 ( 2.454 4.909 3.539) 6.530 2.121 ( 0.000 -0.000 9.660) 9.660 2.342 ( -2.919 -5.837 19.401) 20.469 2.342 ( 2.919 5.837 19.401) 20.469 2.643 ( -0.000 -0.000 1.149) 1.149 2.913 ( -0.000 0.000 2.265) 2.265 2.926 ( -3.019 -6.038 -2.999) 7.387 2.926 ( 3.019 6.038 -2.999) 7.387 3.379 ( -0.000 -0.000 5.445) 5.445 3.664 ( -0.763 -1.527 3.192) 3.620 3.664 ( 0.763 1.527 3.192) 3.620 3.739 ( -0.000 -0.000 -9.480) 9.480 3.917 ( -0.220 -0.440 2.783) 2.826 3.917 ( 0.220 0.440 2.783) 2.826 4.050 ( -0.000 -0.000 2.091) 2.091 4.231 ( -1.180 -2.360 -1.220) 2.907 4.231 ( 1.180 2.360 -1.220) 2.907 4.337 ( -0.000 -0.000 3.801) 3.801 4.486 ( -2.452 -4.905 -13.148) 14.246 4.486 ( 2.452 4.905 -13.148) 14.246 4.686 ( -0.000 -0.000 -0.580) 0.580 4.819 ( -1.245 -2.490 2.664) 3.853 4.819 ( 1.245 2.490 2.664) 3.853 4.926 ( -0.000 -0.000 3.401) 3.401 5.027 ( -1.528 -3.056 -1.673) 3.805 5.027 ( 1.528 3.056 -1.673) 3.805 5.355 ( -1.782 -3.563 -0.516) 4.017 5.355 ( 1.782 3.563 -0.516) 4.017 5.541 ( -1.051 -2.103 3.285) 4.039 5.541 ( 1.051 2.103 3.285) 4.039 5.601 ( -0.000 0.000 -10.522) 10.522 5.767 ( -2.018 -4.035 4.699) 6.514 5.767 ( 2.018 4.035 4.699) 6.514 5.993 ( -1.317 -2.634 4.858) 5.681 5.993 ( 1.317 2.634 4.858) 5.681 6.203 ( -0.000 -0.000 -6.087) 6.087 6.403 ( -0.000 -0.000 -3.601) 3.601 12.704 ( -0.000 -0.000 1.817) 1.817 12.826 ( -0.438 -0.876 0.770) 1.246 12.826 ( 0.438 0.876 0.770) 1.246 12.928 ( -0.000 -0.000 0.423) 0.423 13.071 ( -0.733 -1.465 -0.081) 1.640 13.071 ( 0.733 1.465 -0.081) 1.640 13.203 ( -0.344 -0.688 -1.025) 1.282 13.203 ( 0.344 0.688 -1.025) 1.282 13.224 ( -0.000 -0.000 -1.759) 1.759 13.296 ( -0.000 -0.000 -0.861) 0.861 13.344 ( -0.132 -0.265 -0.370) 0.473 13.344 ( 0.132 0.265 -0.370) 0.473 17.280 ( -0.000 -0.000 -0.535) 0.535 17.378 ( -0.000 -0.000 -5.020) 5.020 17.391 ( -0.799 -1.597 -1.392) 2.264 17.391 ( 0.799 1.597 -1.392) 2.264 17.727 ( -0.424 -0.847 -3.284) 3.418 17.727 ( 0.424 0.847 -3.284) 3.418 17.839 ( -0.455 -0.910 -0.046) 1.019 17.839 ( 0.455 0.910 -0.046) 1.019 17.881 ( -0.000 -0.000 1.920) 1.920 17.900 ( -0.000 -0.000 0.285) 0.285 17.908 ( -0.177 -0.354 0.800) 0.892 17.908 ( 0.177 0.354 0.800) 0.892 17.963 ( -0.329 -0.659 2.757) 2.854 17.963 ( 0.329 0.659 2.757) 2.854 17.973 ( -0.000 0.000 2.462) 2.462 18.178 ( -0.781 -1.561 -0.298) 1.771 18.178 ( 0.781 1.561 -0.298) 1.771 18.200 ( 0.000 -0.000 -0.477) 0.477 27.508 ( -0.422 -0.845 0.027) 0.945 27.508 ( 0.422 0.845 0.027) 0.945 27.596 ( -0.000 -0.000 0.232) 0.232 27.769 ( -0.000 -0.000 -3.131) 3.131 27.901 ( -1.339 -2.679 -3.511) 4.614 27.901 ( 1.339 2.679 -3.511) 4.614 28.494 ( -0.000 -0.000 9.353) 9.353 28.682 ( -1.896 -3.793 4.494) 6.179 28.682 ( 1.896 3.793 4.494) 6.179 28.913 ( -0.000 -0.000 -1.855) 1.855 29.531 ( -2.757 -5.515 -8.826) 10.766 29.531 ( 2.757 5.515 -8.826) 10.766 29.772 ( -0.000 -0.000 6.892) 6.892 30.271 ( -3.886 -7.771 9.991) 13.241 30.271 ( 3.886 7.771 9.991) 13.241 31.182 ( -0.000 -0.000 -3.364) 3.364 32.714 ( -3.492 -6.984 12.373) 14.630 32.714 ( 3.492 6.984 12.373) 14.630 35.996 ( -0.000 -0.000 2.171) 2.171 36.062 ( -2.014 -4.027 -0.249) 4.510 36.062 ( 2.014 4.027 -0.249) 4.510 36.852 ( -3.754 -7.507 -5.574) 10.075 36.852 ( 3.754 7.507 -5.574) 10.075 37.357 ( 0.000 -0.000 -9.097) 9.097 ======================= Grid point 86 (17/40) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 0.000 0.000 23.846) 23.846 1.027 ( 0.000 -0.000 23.846) 23.846 1.609 ( 0.000 0.000 -1.270) 1.270 1.609 ( 0.000 -0.000 -1.270) 1.270 1.861 ( -0.000 0.000 44.188) 44.188 2.206 ( 0.000 -0.000 2.971) 2.971 2.206 ( 0.000 -0.000 2.971) 2.971 2.316 ( 0.000 0.000 -1.935) 1.935 2.362 ( -0.000 -0.000 6.180) 6.180 2.362 ( 0.000 0.000 6.180) 6.180 2.780 ( -0.000 0.000 18.120) 18.120 3.155 ( -0.000 0.000 -6.415) 6.415 3.155 ( 0.000 0.000 -6.415) 6.415 3.407 ( 0.000 0.000 -4.237) 4.237 3.407 ( -0.000 -0.000 -4.237) 4.237 3.566 ( -0.000 -0.000 -16.800) 16.800 3.981 ( 0.000 0.000 1.591) 1.591 3.981 ( 0.000 0.000 -4.272) 4.272 3.981 ( 0.000 0.000 -4.272) 4.272 4.096 ( 0.000 0.000 3.740) 3.740 4.096 ( -0.000 -0.000 3.740) 3.740 4.403 ( -0.000 0.000 10.663) 10.663 4.570 ( -0.000 0.000 1.298) 1.298 4.570 ( 0.000 0.000 1.298) 1.298 4.595 ( 0.000 0.000 -11.750) 11.750 4.595 ( 0.000 0.000 -11.750) 11.750 4.738 ( 0.000 -0.000 -3.809) 3.809 4.827 ( 0.000 -0.000 5.993) 5.993 4.933 ( -0.000 0.000 2.739) 2.739 4.933 ( 0.000 0.000 2.739) 2.739 5.131 ( 0.000 0.000 1.441) 1.441 5.325 ( 0.000 -0.000 5.594) 5.594 5.423 ( 0.000 -0.000 11.793) 11.793 5.423 ( 0.000 -0.000 11.793) 11.793 5.625 ( -0.000 0.000 -1.905) 1.905 5.687 ( 0.000 0.000 -10.219) 10.219 5.687 ( 0.000 0.000 -10.219) 10.219 5.777 ( -0.000 0.000 -2.829) 2.829 5.909 ( 0.000 0.000 -7.248) 7.248 6.313 ( 0.000 0.000 0.242) 0.242 6.313 ( 0.000 -0.000 0.242) 0.242 6.414 ( 0.000 0.000 -5.180) 5.180 12.806 ( -0.000 -0.000 2.239) 2.239 12.806 ( 0.000 -0.000 2.239) 2.239 12.866 ( 0.000 0.000 0.016) 0.016 12.973 ( 0.000 -0.000 -0.735) 0.735 12.973 ( 0.000 0.000 -0.735) 0.735 13.078 ( 0.000 0.000 -4.494) 4.494 13.177 ( 0.000 0.000 1.886) 1.886 13.178 ( 0.000 -0.000 -0.087) 0.087 13.178 ( 0.000 0.000 -0.087) 0.087 13.326 ( 0.000 0.000 -1.840) 1.840 13.326 ( 0.000 -0.000 -1.840) 1.840 13.330 ( 0.000 0.000 0.599) 0.599 17.353 ( -0.000 0.000 -0.337) 0.337 17.353 ( 0.000 -0.000 -0.337) 0.337 17.395 ( 0.000 -0.000 -1.543) 1.543 17.395 ( -0.000 0.000 -1.543) 1.543 17.584 ( 0.000 -0.000 1.533) 1.533 17.684 ( 0.000 0.000 1.558) 1.558 17.802 ( 0.000 0.000 -1.060) 1.060 17.802 ( 0.000 0.000 -1.060) 1.060 17.810 ( 0.000 0.000 -0.490) 0.490 17.810 ( 0.000 0.000 -0.490) 0.490 17.889 ( 0.000 0.000 -1.272) 1.272 17.998 ( 0.000 0.000 -0.469) 0.469 18.007 ( -0.000 -0.000 1.532) 1.532 18.058 ( 0.000 0.000 1.835) 1.835 18.058 ( 0.000 0.000 1.835) 1.835 18.106 ( 0.000 0.000 -0.242) 0.242 18.165 ( 0.000 -0.000 -0.502) 0.502 18.165 ( 0.000 0.000 -0.502) 0.502 27.568 ( 0.000 0.000 -0.413) 0.413 27.568 ( -0.000 0.000 -0.413) 0.413 27.602 ( 0.000 0.000 0.670) 0.670 27.607 ( -0.000 -0.000 -0.341) 0.341 27.607 ( -0.000 -0.000 -0.341) 0.341 28.051 ( 0.000 0.000 -5.421) 5.421 28.572 ( 0.000 0.000 2.826) 2.826 28.572 ( 0.000 0.000 2.826) 2.826 28.806 ( 0.000 -0.000 0.178) 0.178 28.806 ( 0.000 -0.000 0.178) 0.178 29.412 ( 0.000 -0.000 -0.900) 0.900 29.802 ( -0.000 0.000 -6.404) 6.404 30.336 ( 0.000 -0.000 5.386) 5.386 30.336 ( 0.000 0.000 5.386) 5.386 30.748 ( 0.000 0.000 -1.721) 1.721 30.748 ( -0.000 0.000 -1.721) 1.721 33.119 ( -0.000 0.000 12.609) 12.609 33.694 ( 0.000 0.000 2.836) 2.836 36.062 ( 0.000 0.000 0.463) 0.463 36.062 ( 0.000 0.000 0.463) 0.463 36.275 ( -0.000 -0.000 -2.691) 2.691 36.275 ( 0.000 0.000 -2.691) 2.691 36.343 ( 0.000 0.000 0.936) 0.936 37.246 ( -0.000 -0.000 -11.254) 11.254 ======================= Grid point 87 (18/40) ======================= q-point: ( 0.17 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( -3.474 -2.828 22.447) 22.890 1.035 ( 1.013 1.731 21.251) 21.346 1.663 ( 4.479 -1.457 0.714) 4.763 1.676 ( 2.105 4.279 0.334) 4.781 2.007 ( 7.748 5.807 23.532) 25.447 2.181 ( -3.473 0.936 10.572) 11.168 2.221 ( 0.629 -3.638 5.483) 6.610 2.299 ( 2.551 0.723 4.043) 4.835 2.400 ( 6.278 5.393 7.484) 11.158 2.444 ( 4.446 1.893 1.382) 5.026 2.836 ( 3.679 2.151 18.595) 19.077 3.118 ( -2.502 -1.815 -5.050) 5.921 3.168 ( -0.019 0.548 -4.484) 4.518 3.420 ( 1.035 -0.213 -5.743) 5.840 3.471 ( 4.457 3.490 -5.049) 7.585 3.574 ( 0.942 0.199 -13.565) 13.599 3.870 ( -3.243 -1.545 -0.694) 3.659 3.895 ( -5.113 -3.323 -0.673) 6.135 3.984 ( -4.229 -2.069 1.677) 4.997 4.073 ( -2.561 -1.653 0.239) 3.058 4.174 ( 5.317 2.732 -1.627) 6.195 4.360 ( -3.049 -1.509 9.048) 9.666 4.481 ( -6.921 -4.552 1.470) 8.413 4.549 ( -2.825 0.213 -9.364) 9.783 4.615 ( 2.044 -0.530 -8.201) 8.468 4.641 ( 4.562 3.317 -1.507) 5.838 4.708 ( -6.626 -4.220 6.468) 10.175 4.789 ( 2.188 1.192 -1.843) 3.099 4.930 ( 0.664 0.355 0.157) 0.769 4.948 ( 1.044 0.703 4.338) 4.517 5.212 ( 2.449 1.806 -0.785) 3.142 5.303 ( -5.545 -4.957 4.607) 8.749 5.351 ( -0.215 -0.145 5.362) 5.368 5.395 ( -4.130 2.893 5.575) 7.517 5.485 ( -1.834 -5.718 -0.366) 6.016 5.679 ( -0.334 0.311 -5.880) 5.898 5.806 ( 2.208 1.907 -4.423) 5.298 5.858 ( 6.567 3.643 -7.119) 10.348 5.939 ( 2.116 1.103 -2.787) 3.669 6.277 ( -4.430 -2.168 0.044) 4.932 6.294 ( -1.474 -0.765 0.775) 1.832 6.317 ( -5.031 -3.361 0.376) 6.062 12.797 ( -0.655 -0.375 2.466) 2.579 12.809 ( 0.252 0.142 2.060) 2.080 12.858 ( -0.459 -0.266 0.319) 0.619 12.968 ( -0.388 -0.233 -0.294) 0.540 12.986 ( 1.023 0.599 -0.479) 1.279 13.080 ( 0.142 0.086 -3.866) 3.870 13.170 ( -0.692 -0.087 0.453) 0.831 13.178 ( 0.398 -0.432 0.293) 0.656 13.187 ( 0.527 0.656 -0.296) 0.892 13.320 ( -0.495 -0.506 -1.566) 1.719 13.326 ( -0.415 0.319 -0.649) 0.834 13.330 ( 0.263 -0.192 -0.882) 0.940 17.323 ( -1.972 -1.163 -0.275) 2.306 17.347 ( -1.194 -0.151 -0.768) 1.428 17.361 ( -1.161 -1.385 -1.491) 2.343 17.394 ( -0.158 0.107 -1.750) 1.760 17.614 ( 1.950 1.176 0.994) 2.485 17.659 ( -0.774 -0.509 -0.567) 1.086 17.805 ( 0.415 0.009 -1.027) 1.107 17.809 ( 0.497 0.709 -0.663) 1.090 17.827 ( 1.215 0.547 -0.569) 1.449 17.867 ( 1.247 0.703 -1.153) 1.838 17.922 ( 3.023 1.788 0.852) 3.614 17.991 ( -0.725 -0.478 -0.563) 1.035 18.007 ( 0.203 0.078 1.415) 1.432 18.025 ( -1.587 -0.943 1.452) 2.348 18.054 ( -0.056 0.034 1.732) 1.734 18.119 ( 0.006 0.071 0.287) 0.296 18.169 ( 0.664 -0.097 -0.808) 1.050 18.174 ( 0.398 0.655 -0.610) 0.979 27.527 ( -1.585 -0.915 0.633) 1.936 27.573 ( 0.465 -0.011 -0.208) 0.509 27.595 ( -1.166 0.029 -0.272) 1.198 27.623 ( 1.368 0.235 -0.834) 1.620 27.664 ( 3.314 2.046 -0.858) 3.988 28.016 ( -2.615 -1.511 -5.214) 6.025 28.587 ( 1.148 0.746 3.082) 3.373 28.632 ( 4.132 2.226 3.299) 5.737 28.800 ( -0.706 0.129 0.153) 0.734 28.829 ( 2.341 0.885 -0.017) 2.503 29.341 ( -5.135 -2.960 0.091) 5.928 29.749 ( -4.478 -2.617 -6.706) 8.478 30.221 ( -7.084 -3.849 9.063) 12.130 30.320 ( -1.102 -0.842 5.973) 6.132 30.762 ( 1.669 -0.236 -1.643) 2.354 30.788 ( 1.525 2.090 -1.854) 3.183 33.120 ( -0.194 -0.174 12.939) 12.941 33.380 ( -17.803 -10.231 17.800) 27.174 36.038 ( -1.282 -1.738 0.728) 2.279 36.060 ( -0.488 0.911 1.376) 1.721 36.284 ( 0.834 0.022 -2.904) 3.021 36.353 ( 0.790 0.719 -0.709) 1.282 36.498 ( 12.704 7.338 -10.831) 18.236 37.225 ( -1.673 -0.966 -11.413) 11.575 ======================= Grid point 88 (19/40) ======================= q-point: ( 0.33 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 4.464 0.635 10.791) 11.695 1.136 ( 5.631 6.966 16.230) 18.537 1.631 ( -7.237 -3.007 1.811) 8.043 1.746 ( 6.256 -5.089 2.119) 8.338 2.009 ( -8.109 1.967 6.825) 10.780 2.174 ( -0.393 3.306 3.889) 5.120 2.247 ( 4.222 1.176 6.208) 7.599 2.496 ( 11.321 4.939 11.221) 16.688 2.517 ( 5.035 -3.819 -1.016) 6.401 2.643 ( 7.991 9.764 15.338) 19.861 2.918 ( 2.840 1.514 20.295) 20.548 3.047 ( -2.193 -2.660 -3.226) 4.721 3.131 ( -4.483 -0.059 3.477) 5.674 3.432 ( 0.968 -0.534 -6.759) 6.849 3.564 ( -0.817 2.210 -4.163) 4.783 3.637 ( 7.428 -0.137 -2.722) 7.913 3.766 ( -3.529 -0.906 0.268) 3.653 3.839 ( -4.076 1.156 0.418) 4.258 3.894 ( -0.265 -4.619 -5.693) 7.336 4.010 ( -1.971 2.108 -1.277) 3.156 4.205 ( -2.333 -3.249 -1.358) 4.224 4.271 ( -7.592 -6.670 -1.592) 10.230 4.356 ( 2.473 2.291 6.328) 7.170 4.520 ( -3.396 5.645 -7.609) 10.065 4.565 ( -3.720 -3.280 3.454) 6.044 4.628 ( 1.599 -4.588 -5.577) 7.396 4.779 ( 5.037 3.378 -1.989) 6.382 4.804 ( -0.388 -0.425 2.266) 2.338 4.963 ( 0.043 1.542 4.528) 4.784 4.976 ( 3.287 -0.580 -2.525) 4.185 5.125 ( -4.034 -4.764 -0.583) 6.269 5.187 ( -8.075 2.063 -5.185) 9.815 5.308 ( -2.115 -0.411 2.062) 2.982 5.434 ( 0.433 2.124 -1.318) 2.536 5.449 ( 3.619 -3.921 3.119) 6.180 5.721 ( 5.019 -0.127 1.691) 5.298 5.855 ( 0.086 3.840 -4.342) 5.798 5.955 ( 1.230 0.078 -2.841) 3.097 6.003 ( 2.546 2.147 -2.482) 4.153 6.105 ( -7.389 -3.440 4.639) 9.378 6.243 ( -1.854 -1.762 1.600) 3.017 6.258 ( -1.228 -1.131 -0.610) 1.777 12.780 ( -0.607 -0.337 2.904) 2.986 12.813 ( 0.047 0.014 1.696) 1.696 12.853 ( 0.040 0.020 0.322) 0.325 12.957 ( -0.404 -0.267 0.496) 0.693 13.019 ( 1.562 0.925 0.172) 1.823 13.082 ( -0.075 -0.009 -2.574) 2.575 13.155 ( -0.709 -0.165 -0.454) 0.858 13.183 ( 0.543 -0.397 -0.897) 1.121 13.202 ( 0.232 0.638 -0.679) 0.960 13.303 ( -0.365 -0.775 -1.562) 1.781 13.320 ( -0.666 0.529 -0.841) 1.196 13.331 ( 0.176 -0.307 -0.837) 0.909 17.280 ( -1.429 -0.697 -0.519) 1.673 17.310 ( -1.353 -0.583 -3.056) 3.393 17.349 ( 0.124 -0.643 -0.026) 0.655 17.392 ( -0.274 0.218 -2.116) 2.145 17.640 ( -0.002 0.272 -1.973) 1.992 17.672 ( 1.635 0.648 -0.300) 1.784 17.814 ( 0.317 0.269 -0.963) 1.049 17.831 ( 0.932 0.642 -0.213) 1.151 17.855 ( 0.828 0.531 -0.688) 1.201 17.876 ( 0.294 0.044 -0.330) 0.444 17.951 ( -1.241 0.803 1.187) 1.895 17.960 ( -0.543 -1.703 0.106) 1.790 18.005 ( -0.032 -0.345 1.705) 1.740 18.018 ( 0.146 -0.177 2.530) 2.540 18.076 ( 1.217 1.234 1.844) 2.531 18.109 ( -0.345 -0.320 -0.071) 0.475 18.179 ( 0.621 -0.395 -1.460) 1.634 18.189 ( 0.217 0.846 -0.724) 1.135 27.506 ( -0.118 -0.083 0.846) 0.858 27.560 ( -1.189 -1.090 0.255) 1.633 27.590 ( 0.063 0.894 -0.140) 0.907 27.650 ( 1.145 0.092 -1.251) 1.698 27.750 ( 3.651 2.253 -2.362) 4.897 27.940 ( -3.551 -2.064 -4.825) 6.337 28.625 ( 1.594 1.396 3.758) 4.314 28.706 ( 2.251 -0.823 5.731) 6.212 28.788 ( -1.597 1.990 0.527) 2.606 28.911 ( 4.256 1.089 0.274) 4.402 29.237 ( -1.659 -0.915 -1.311) 2.304 29.593 ( -7.893 -4.661 -6.665) 11.333 30.088 ( -3.862 -1.548 10.661) 11.444 30.291 ( -0.799 -1.020 7.233) 7.349 30.795 ( 4.289 -4.269 -1.588) 6.256 30.819 ( -2.380 5.520 -1.197) 6.129 33.012 ( -7.209 -4.903 21.945) 23.613 33.168 ( -0.708 0.216 14.643) 14.662 35.995 ( -1.118 -1.575 1.171) 2.259 36.063 ( -0.474 1.176 3.192) 3.435 36.299 ( 0.939 -0.427 -3.214) 3.376 36.374 ( 0.591 0.769 -3.202) 3.346 36.745 ( 7.237 4.203 -12.582) 15.111 37.172 ( -2.431 -1.403 -12.214) 12.533 ======================= Grid point 89 (20/40) ======================= q-point: (-0.50 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 0.000 0.000 5.206) 5.206 1.346 ( 0.000 0.000 7.988) 7.988 1.418 ( 0.000 -0.000 7.138) 7.138 1.784 ( 0.000 0.000 2.472) 2.472 1.926 ( 0.000 0.000 7.722) 7.722 2.186 ( 0.000 0.000 -1.585) 1.585 2.317 ( 0.000 0.000 7.656) 7.656 2.536 ( 0.000 0.000 -1.879) 1.879 2.652 ( 0.000 0.000 5.931) 5.931 2.790 ( 0.000 0.000 19.604) 19.604 2.971 ( 0.000 0.000 10.742) 10.742 3.006 ( -0.000 -0.000 9.065) 9.065 3.048 ( 0.000 0.000 7.323) 7.323 3.442 ( 0.000 0.000 -7.048) 7.048 3.550 ( 0.000 0.000 3.647) 3.647 3.740 ( 0.000 0.000 -2.854) 2.854 3.752 ( -0.000 0.000 2.637) 2.637 3.768 ( 0.000 0.000 0.119) 0.119 3.860 ( 0.000 0.000 -5.932) 5.932 4.066 ( 0.000 0.000 -5.689) 5.689 4.092 ( -0.000 -0.000 -3.203) 3.203 4.172 ( 0.000 0.000 -4.158) 4.158 4.391 ( 0.000 -0.000 5.789) 5.789 4.512 ( 0.000 0.000 2.237) 2.237 4.551 ( 0.000 -0.000 -8.130) 8.130 4.585 ( 0.000 0.000 -4.025) 4.025 4.795 ( 0.000 -0.000 3.440) 3.440 4.857 ( 0.000 0.000 -1.867) 1.867 4.963 ( 0.000 0.000 2.700) 2.700 5.033 ( 0.000 0.000 -1.441) 1.441 5.068 ( 0.000 0.000 -2.338) 2.338 5.082 ( -0.000 0.000 -5.807) 5.807 5.287 ( 0.000 0.000 0.842) 0.842 5.420 ( 0.000 -0.000 -3.892) 3.892 5.490 ( 0.000 0.000 2.205) 2.205 5.802 ( 0.000 0.000 8.939) 8.939 5.875 ( -0.000 0.000 -2.062) 2.062 5.956 ( -0.000 0.000 -1.745) 1.745 5.978 ( -0.000 -0.000 -3.638) 3.638 6.057 ( 0.000 0.000 1.370) 1.370 6.218 ( 0.000 -0.000 5.488) 5.488 6.237 ( -0.000 0.000 -4.697) 4.697 12.772 ( 0.000 0.000 3.116) 3.116 12.813 ( 0.000 0.000 1.533) 1.533 12.854 ( 0.000 0.000 0.167) 0.167 12.952 ( 0.000 0.000 0.847) 0.847 13.046 ( 0.000 0.000 1.054) 1.054 13.077 ( 0.000 0.000 -2.173) 2.173 13.146 ( 0.000 0.000 -0.995) 0.995 13.187 ( 0.000 0.000 -1.917) 1.917 13.207 ( 0.000 0.000 -0.540) 0.540 13.296 ( 0.000 0.000 -1.501) 1.501 13.317 ( 0.000 0.000 -1.286) 1.286 13.331 ( 0.000 0.000 -0.590) 0.590 17.263 ( 0.000 0.000 -0.646) 0.646 17.294 ( 0.000 0.000 -3.530) 3.530 17.347 ( 0.000 0.000 0.208) 0.208 17.390 ( 0.000 0.000 -2.295) 2.295 17.642 ( 0.000 0.000 -2.872) 2.872 17.693 ( 0.000 0.000 -0.656) 0.656 17.820 ( 0.000 -0.000 -0.870) 0.870 17.845 ( 0.000 0.000 -0.258) 0.258 17.861 ( 0.000 0.000 -0.451) 0.451 17.886 ( 0.000 0.000 0.125) 0.125 17.940 ( 0.000 -0.000 -0.007) 0.007 17.944 ( 0.000 0.000 1.199) 1.199 18.006 ( 0.000 0.000 2.551) 2.551 18.012 ( 0.000 0.000 2.268) 2.268 18.094 ( -0.000 0.000 2.401) 2.401 18.105 ( 0.000 -0.000 0.137) 0.137 18.184 ( 0.000 0.000 -0.810) 0.810 18.195 ( 0.000 0.000 -1.772) 1.772 27.512 ( 0.000 -0.000 0.608) 0.608 27.535 ( 0.000 0.000 0.649) 0.649 27.597 ( 0.000 0.000 0.015) 0.015 27.661 ( 0.000 0.000 -1.287) 1.287 27.826 ( 0.000 0.000 -3.294) 3.294 27.865 ( -0.000 -0.000 -4.388) 4.388 28.654 ( 0.000 0.000 4.566) 4.566 28.711 ( 0.000 -0.000 5.217) 5.217 28.786 ( 0.000 0.000 2.614) 2.614 28.951 ( 0.000 0.000 1.953) 1.953 29.269 ( 0.000 0.000 -5.511) 5.511 29.446 ( 0.000 0.000 -5.589) 5.589 30.047 ( 0.000 0.000 10.175) 10.175 30.277 ( 0.000 0.000 7.909) 7.909 30.817 ( 0.000 -0.000 -1.894) 1.894 30.823 ( -0.000 0.000 -0.612) 0.612 32.920 ( 0.000 0.000 22.377) 22.377 33.170 ( 0.000 0.000 13.598) 13.598 35.975 ( 0.000 0.000 1.378) 1.378 36.065 ( 0.000 0.000 4.082) 4.082 36.306 ( 0.000 -0.000 -3.300) 3.300 36.385 ( 0.000 0.000 -4.529) 4.529 36.837 ( 0.000 0.000 -10.914) 10.914 37.134 ( 0.000 0.000 -13.272) 13.272 ======================= Grid point 94 (21/40) ======================= q-point: ( 0.17 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 0.694 4.848 14.944) 15.726 1.092 ( 5.394 3.271 17.300) 18.415 1.650 ( -0.537 -1.891 3.192) 3.748 1.739 ( -4.876 2.473 -2.466) 5.998 2.063 ( 5.179 -5.214 5.733) 9.320 2.124 ( -0.171 -0.454 10.235) 10.247 2.284 ( 0.664 3.200 8.677) 9.272 2.420 ( 1.054 8.273 -0.795) 8.377 2.440 ( 3.308 8.633 14.266) 16.999 2.607 ( 7.315 8.225 9.239) 14.371 2.900 ( 1.801 3.162 20.029) 20.357 3.055 ( -2.802 -3.541 -2.323) 5.078 3.154 ( -0.078 -2.999 -0.769) 3.097 3.457 ( -0.278 3.086 -7.343) 7.970 3.524 ( 3.381 0.395 -4.384) 5.551 3.614 ( -0.028 4.913 -6.419) 8.083 3.788 ( -2.809 -6.084 2.101) 7.023 3.844 ( -0.240 -3.945 0.970) 4.070 3.902 ( -1.272 2.054 -6.030) 6.496 4.087 ( 1.320 -4.010 -2.222) 4.771 4.200 ( -3.263 4.178 -2.467) 5.847 4.300 ( 0.020 -4.877 6.311) 7.976 4.339 ( -5.336 -6.768 2.407) 8.948 4.513 ( 1.055 -6.599 -6.050) 9.014 4.590 ( -1.698 -2.192 1.412) 3.112 4.638 ( -2.966 0.983 -3.863) 4.968 4.740 ( 2.847 5.120 -0.592) 5.888 4.832 ( 1.579 2.600 0.026) 3.042 4.930 ( -0.030 0.392 -1.198) 1.261 4.976 ( 0.744 1.646 4.374) 4.733 5.150 ( -4.002 -5.316 -1.681) 6.863 5.274 ( 3.380 -9.204 1.947) 9.996 5.297 ( -2.097 -0.452 -1.927) 2.884 5.365 ( -0.652 3.279 -0.063) 3.344 5.512 ( -1.664 3.493 2.576) 4.648 5.661 ( -0.561 0.647 -2.430) 2.577 5.849 ( 2.721 0.564 -2.655) 3.843 5.952 ( 1.977 3.709 -6.399) 7.655 5.974 ( 1.114 1.978 0.335) 2.295 6.153 ( -3.743 -8.080 4.750) 10.092 6.251 ( -1.518 -2.052 1.459) 2.940 6.281 ( -1.120 -0.865 -0.990) 1.727 12.781 ( -0.545 -0.961 2.800) 3.010 12.818 ( 0.300 0.536 1.726) 1.833 12.851 ( -0.125 -0.212 0.417) 0.485 12.959 ( -0.343 -0.543 0.346) 0.729 13.009 ( 0.923 1.561 -0.098) 1.816 13.082 ( 0.067 0.071 -2.822) 2.823 13.166 ( 0.613 -0.570 -0.785) 1.148 13.176 ( -1.074 0.610 0.161) 1.246 13.198 ( 0.635 0.218 -0.791) 1.037 13.304 ( -0.904 -0.947 -1.569) 2.043 13.322 ( 0.390 -0.316 -0.713) 0.872 13.334 ( -0.116 0.243 -0.937) 0.974 17.290 ( -0.853 -1.639 -0.554) 1.929 17.320 ( -0.618 -1.740 -2.531) 3.133 17.351 ( -0.738 0.304 -0.571) 0.981 17.390 ( 0.102 -0.558 -1.798) 1.885 17.647 ( 1.363 0.409 -0.397) 1.478 17.654 ( -0.356 1.379 -1.194) 1.859 17.804 ( 0.201 0.224 -0.807) 0.861 17.836 ( 0.976 1.295 -0.485) 1.693 17.848 ( 0.583 1.198 -0.643) 1.480 17.876 ( 0.066 0.278 -0.656) 0.715 17.942 ( -0.092 -0.855 1.089) 1.387 17.981 ( -0.519 -0.412 0.181) 0.687 18.006 ( -0.438 -0.159 1.700) 1.763 18.029 ( -0.550 1.262 2.129) 2.535 18.039 ( 0.933 -0.859 1.583) 2.028 18.129 ( 0.516 0.557 -0.012) 0.760 18.167 ( -0.310 0.437 -1.178) 1.294 18.189 ( 0.566 0.313 -0.691) 0.946 27.506 ( -0.405 -0.678 0.854) 1.163 27.565 ( -0.985 -0.936 0.162) 1.368 27.591 ( 0.821 -0.093 -0.099) 0.833 27.653 ( 0.586 2.081 -1.504) 2.634 27.719 ( 1.940 3.000 -1.783) 3.993 27.962 ( -1.979 -3.416 -4.959) 6.338 28.622 ( 1.813 2.253 3.581) 4.603 28.680 ( -0.219 1.913 5.013) 5.370 28.821 ( 3.848 -0.283 0.284) 3.869 28.860 ( -1.172 3.627 -0.071) 3.813 29.253 ( -2.126 -3.743 -0.309) 4.316 29.650 ( -3.916 -6.569 -7.206) 10.508 30.100 ( -2.986 -6.195 10.839) 12.836 30.319 ( -0.102 0.637 6.741) 6.772 30.683 ( -3.116 -4.390 1.367) 5.555 30.905 ( 4.048 5.793 -3.897) 8.070 33.111 ( -6.511 -2.115 17.158) 18.473 33.128 ( 0.093 -8.839 19.174) 21.113 36.019 ( -1.922 -0.055 1.248) 2.292 36.059 ( 1.955 -1.102 1.932) 2.961 36.221 ( -2.494 -2.988 -0.933) 4.002 36.458 ( 3.168 5.426 -3.638) 7.261 36.669 ( 4.430 7.610 -13.405) 16.039 37.188 ( -1.404 -2.433 -11.909) 12.236 ======================= Grid point 95 (22/40) ======================= q-point: ( 0.33 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 1.023 8.863 5.839) 10.663 1.281 ( 9.795 5.243 11.565) 16.037 1.502 ( -10.377 -8.676 3.594) 13.995 1.689 ( 1.217 1.268 0.248) 1.775 2.032 ( -1.265 -1.646 4.708) 5.145 2.145 ( 0.062 -3.914 0.905) 4.018 2.309 ( -0.062 1.991 9.720) 9.922 2.556 ( 3.845 8.164 0.287) 9.029 2.610 ( 4.500 5.567 9.902) 12.219 2.787 ( 2.711 2.270 13.578) 14.031 2.945 ( 1.761 0.988 17.103) 17.222 2.983 ( -0.488 -2.568 3.641) 4.482 3.075 ( -3.500 -5.513 7.418) 9.883 3.478 ( -1.104 3.671 -8.234) 9.082 3.546 ( -0.053 -1.757 3.740) 4.133 3.667 ( 1.989 1.944 -2.086) 3.476 3.729 ( 0.727 -1.741 2.392) 3.046 3.824 ( 0.221 1.411 -5.815) 5.987 3.958 ( -2.069 6.436 -6.098) 9.105 4.034 ( -0.028 -2.782 -1.870) 3.352 4.142 ( -6.736 -3.656 -7.084) 10.437 4.172 ( -0.086 0.679 -0.290) 0.743 4.351 ( 4.433 -1.036 6.366) 7.826 4.434 ( -0.015 -7.768 -5.556) 9.551 4.517 ( -1.885 -5.518 3.835) 6.979 4.641 ( 0.117 3.416 -4.526) 5.672 4.791 ( -0.601 1.637 1.241) 2.141 4.898 ( 0.569 2.680 1.188) 2.986 4.945 ( 1.791 0.420 -3.985) 4.389 5.000 ( 0.203 1.515 4.929) 5.160 5.065 ( -1.457 -0.677 -1.323) 2.081 5.183 ( -4.363 -2.531 -4.881) 7.019 5.318 ( 2.444 0.297 -3.409) 4.205 5.338 ( -1.659 -2.505 -6.756) 7.394 5.541 ( -1.009 5.400 2.443) 6.012 5.699 ( 5.241 -1.519 4.750) 7.235 5.877 ( 0.521 -1.943 -0.726) 2.139 5.930 ( -1.063 -4.924 0.390) 5.052 6.027 ( -2.273 0.360 -5.131) 5.623 6.066 ( 0.979 2.514 6.391) 6.937 6.198 ( -0.892 -2.375 5.357) 5.928 6.272 ( -0.787 1.816 -5.383) 5.735 12.765 ( -0.045 -0.816 3.109) 3.214 12.826 ( -0.329 0.896 1.336) 1.642 12.851 ( 0.210 -0.230 0.348) 0.467 12.949 ( -0.092 -0.426 0.914) 1.013 13.044 ( 0.899 1.383 0.370) 1.690 13.080 ( -0.326 -0.270 -1.474) 1.534 13.162 ( -1.095 0.782 -0.881) 1.608 13.177 ( 0.871 -0.082 -1.745) 1.952 13.204 ( 0.111 -0.597 -0.729) 0.949 13.282 ( -0.033 -1.062 -1.767) 2.062 13.327 ( 0.013 0.050 -1.062) 1.063 13.331 ( -0.239 0.313 -0.716) 0.817 17.267 ( -0.459 -0.458 -1.060) 1.243 17.297 ( -0.481 -0.477 -3.082) 3.156 17.347 ( -0.042 0.469 -0.295) 0.555 17.384 ( 0.098 -0.910 -1.955) 2.159 17.651 ( -0.426 0.770 -2.491) 2.642 17.681 ( 1.023 0.107 -0.911) 1.374 17.814 ( 0.400 0.383 -0.642) 0.848 17.853 ( -0.190 -0.250 -0.866) 0.921 17.863 ( 0.143 0.926 -0.136) 0.947 17.890 ( 0.273 1.360 0.250) 1.410 17.929 ( 0.379 -1.081 0.117) 1.151 17.957 ( -1.211 -0.521 1.021) 1.667 18.006 ( 0.198 0.439 2.211) 2.263 18.013 ( -0.565 -0.050 2.650) 2.710 18.055 ( 1.096 -1.818 1.939) 2.875 18.140 ( -0.598 1.886 0.460) 2.031 18.175 ( 0.578 -0.060 -1.521) 1.628 18.194 ( 0.092 -0.349 -0.895) 0.965 27.504 ( 0.459 0.061 0.738) 0.871 27.536 ( -0.724 -1.180 0.499) 1.472 27.601 ( 0.065 0.213 0.253) 0.337 27.681 ( -0.341 2.444 -1.739) 3.019 27.791 ( 3.209 1.596 -3.014) 4.683 27.883 ( -2.652 -3.108 -4.427) 6.024 28.673 ( -1.163 1.034 5.626) 5.838 28.693 ( 2.707 2.389 4.896) 6.083 28.829 ( -3.725 0.084 2.534) 4.506 28.895 ( 3.818 -1.934 0.661) 4.331 29.258 ( 2.645 3.602 -4.822) 6.575 29.488 ( -5.804 -5.325 -7.009) 10.544 30.015 ( -0.131 -4.316 10.890) 11.715 30.327 ( -1.820 4.084 7.613) 8.828 30.609 ( 3.181 -9.150 3.335) 10.245 31.002 ( -1.502 7.294 -5.122) 9.038 32.968 ( -4.103 0.878 21.300) 21.710 33.123 ( 2.163 -4.047 14.678) 15.379 35.996 ( -1.243 1.611 1.312) 2.421 36.073 ( -0.279 -0.139 3.777) 3.790 36.168 ( 2.738 -6.672 -1.436) 7.354 36.539 ( -2.946 9.223 -6.036) 11.409 36.785 ( 4.057 -0.839 -10.969) 11.725 37.138 ( -1.120 -1.507 -13.131) 13.265 ======================= Grid point 96 (23/40) ======================= q-point: (-0.50 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( -6.868 4.335 5.788) 9.973 1.217 ( -10.232 -4.725 9.528) 14.758 1.513 ( 9.985 2.733 5.846) 11.889 1.765 ( 4.688 -1.799 -0.282) 5.029 1.986 ( -2.424 1.607 4.249) 5.149 2.117 ( 1.524 -1.629 2.739) 3.533 2.303 ( -2.237 1.600 7.896) 8.361 2.611 ( -5.136 1.488 5.583) 7.731 2.631 ( -6.178 -4.513 2.071) 7.926 2.738 ( -5.461 0.698 15.729) 16.665 2.952 ( -1.577 -0.784 21.030) 21.103 2.991 ( 3.178 -2.863 2.211) 4.815 3.054 ( 5.003 2.205 6.102) 8.194 3.482 ( -1.833 2.767 -8.270) 8.911 3.538 ( 0.307 -0.852 2.627) 2.778 3.708 ( 1.538 -0.727 1.154) 2.056 3.721 ( -0.213 -3.387 -1.632) 3.765 3.805 ( -3.869 2.146 -2.514) 5.088 3.965 ( 0.768 6.847 -4.502) 8.230 4.002 ( -4.510 -2.651 -7.725) 9.329 4.134 ( 7.463 2.706 -1.802) 8.140 4.238 ( 2.970 2.922 3.214) 5.263 4.334 ( -1.911 -7.663 -3.624) 8.689 4.402 ( 3.876 -1.799 -3.585) 5.578 4.510 ( 4.659 -0.305 5.414) 7.149 4.666 ( -0.032 -0.287 -3.640) 3.651 4.793 ( -1.131 1.843 -0.209) 2.173 4.884 ( -2.645 0.397 1.994) 3.336 4.965 ( -1.443 -0.363 0.920) 1.749 5.013 ( -0.929 -1.479 0.871) 1.952 5.064 ( 2.623 0.869 -2.664) 3.838 5.135 ( 0.169 4.354 -3.780) 5.768 5.287 ( -0.487 -0.624 -5.028) 5.090 5.387 ( 3.738 -1.429 -5.194) 6.557 5.545 ( -3.498 3.414 3.961) 6.291 5.743 ( 0.835 -8.530 -1.350) 8.677 5.833 ( -0.684 2.155 6.085) 6.492 5.934 ( 5.730 -1.967 -1.564) 6.257 6.006 ( -2.445 2.639 -3.238) 4.841 6.073 ( -1.191 0.540 3.823) 4.040 6.206 ( 2.847 -0.762 6.068) 6.746 6.274 ( -0.935 1.577 -5.924) 6.201 12.765 ( 0.722 -0.365 3.110) 3.213 12.826 ( -0.605 0.729 1.328) 1.631 12.851 ( 0.096 -0.297 0.350) 0.469 12.949 ( 0.439 -0.143 0.917) 1.027 13.044 ( -1.672 -0.084 0.472) 1.740 13.079 ( 0.382 0.163 -1.554) 1.609 13.158 ( -0.337 0.929 -1.430) 1.738 13.191 ( -0.166 -0.390 -0.419) 0.596 13.194 ( 0.441 -0.376 -1.578) 1.681 13.285 ( 1.193 -0.644 -1.683) 2.161 13.321 ( -0.483 0.360 -1.013) 1.178 13.335 ( 0.071 0.136 -0.796) 0.811 17.266 ( 0.534 0.208 -0.841) 1.017 17.296 ( 0.553 0.175 -3.198) 3.250 17.354 ( 0.047 0.275 -0.497) 0.570 17.380 ( 0.510 -0.585 -1.853) 2.009 17.649 ( -0.634 0.725 -2.209) 2.410 17.684 ( -0.411 -0.808 -1.213) 1.514 17.814 ( -0.589 -0.137 -0.587) 0.843 17.853 ( 0.488 -0.027 -0.823) 0.958 17.861 ( -1.204 0.457 -0.198) 1.303 17.893 ( -1.247 0.468 0.292) 1.364 17.925 ( 0.562 -0.742 0.289) 0.975 17.959 ( 1.171 0.665 0.810) 1.572 18.005 ( -0.056 0.017 2.245) 2.246 18.025 ( 0.423 0.938 2.384) 2.596 18.047 ( 0.635 -2.304 2.269) 3.295 18.142 ( -1.316 1.320 0.079) 1.866 18.178 ( 0.118 -0.573 -0.920) 1.090 18.190 ( -0.057 -0.154 -1.235) 1.246 27.505 ( -0.269 -0.368 0.783) 0.906 27.537 ( 1.514 -0.010 0.380) 1.561 27.597 ( -0.593 0.195 0.353) 0.717 27.684 ( -1.622 1.435 -1.746) 2.782 27.789 ( -3.052 -1.965 -3.045) 4.738 27.884 ( 3.989 0.711 -4.415) 5.992 28.658 ( -1.688 0.874 5.429) 5.752 28.730 ( -1.782 -1.846 6.530) 7.016 28.786 ( 0.216 3.402 0.627) 3.466 28.917 ( 1.172 -3.088 1.160) 3.501 29.259 ( -4.529 -0.517 -4.853) 6.659 29.488 ( 7.620 2.389 -7.115) 10.696 30.010 ( 3.389 -1.886 11.105) 11.763 30.331 ( -2.301 3.500 7.435) 8.533 30.612 ( 6.716 -7.570 3.316) 10.650 30.997 ( -6.058 5.212 -4.959) 9.405 32.976 ( 1.844 4.175 21.161) 21.648 33.116 ( 1.957 -4.115 14.741) 15.429 36.009 ( -0.093 2.668 0.826) 2.795 36.050 ( -0.648 -1.030 3.656) 3.853 36.178 ( 4.658 -5.311 -0.742) 7.103 36.539 ( -6.523 7.188 -6.151) 11.492 36.785 ( -1.318 -3.939 -10.939) 11.701 37.138 ( 1.864 0.217 -13.132) 13.265 ======================= Grid point 101 (24/40) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( -0.000 -0.000 4.498) 4.498 1.342 ( -2.239 -4.477 5.113) 7.156 1.342 ( 2.239 4.477 5.113) 7.156 1.720 ( -0.000 -0.000 2.367) 2.367 2.034 ( -1.674 -3.349 0.676) 3.805 2.034 ( 1.674 3.349 0.676) 3.805 2.364 ( 0.000 -0.000 12.618) 12.618 2.681 ( -0.000 -0.000 1.981) 1.981 2.723 ( -2.790 -5.581 10.418) 12.144 2.723 ( 2.790 5.581 10.418) 12.144 2.935 ( -0.000 -0.000 2.169) 2.169 2.987 ( -1.113 -2.226 15.084) 15.288 2.987 ( 1.113 2.226 15.084) 15.288 3.521 ( -0.000 -0.000 -10.810) 10.810 3.536 ( -0.000 -0.000 7.708) 7.708 3.695 ( -0.494 -0.988 -0.656) 1.284 3.695 ( 0.494 0.988 -0.656) 1.284 3.917 ( -2.592 -5.185 -4.364) 7.256 3.917 ( 2.592 5.185 -4.364) 7.256 4.060 ( 0.000 -0.000 -0.410) 0.410 4.146 ( -2.661 -5.322 -8.947) 10.745 4.146 ( 2.661 5.322 -8.947) 10.745 4.347 ( -0.750 -1.500 2.937) 3.382 4.347 ( 0.750 1.500 2.937) 3.382 4.428 ( -0.000 -0.000 3.531) 3.531 4.664 ( -0.000 -0.000 -1.590) 1.590 4.850 ( -1.490 -2.979 0.402) 3.355 4.850 ( 1.490 2.979 0.402) 3.355 5.020 ( -0.000 0.000 5.711) 5.711 5.021 ( -1.531 -3.061 0.175) 3.427 5.021 ( 1.531 3.061 0.175) 3.427 5.225 ( -2.527 -5.053 -8.589) 10.280 5.225 ( 2.527 5.053 -8.589) 10.280 5.359 ( -0.000 -0.000 -11.296) 11.296 5.641 ( -1.773 -3.545 3.887) 5.552 5.641 ( 1.773 3.545 3.887) 5.552 5.848 ( -0.153 -0.307 3.486) 3.503 5.848 ( 0.153 0.307 3.486) 3.503 6.046 ( -0.000 -0.000 -9.134) 9.134 6.134 ( -1.667 -3.335 7.766) 8.614 6.134 ( 1.667 3.335 7.766) 8.614 6.296 ( -0.000 -0.000 -7.232) 7.232 12.755 ( -0.000 -0.000 3.226) 3.226 12.842 ( -0.270 -0.541 0.724) 0.943 12.842 ( 0.270 0.541 0.724) 0.943 12.944 ( -0.000 -0.000 1.138) 1.138 13.069 ( -0.371 -0.741 -0.157) 0.844 13.069 ( 0.371 0.741 -0.157) 0.844 13.178 ( 0.000 -0.000 -2.745) 2.745 13.183 ( -0.301 -0.603 -0.647) 0.934 13.183 ( 0.301 0.603 -0.647) 0.934 13.268 ( -0.000 -0.000 -1.981) 1.981 13.332 ( -0.121 -0.243 -0.908) 0.948 13.332 ( 0.121 0.243 -0.908) 0.948 17.262 ( -0.000 -0.000 -1.424) 1.424 17.293 ( -0.000 -0.000 -2.909) 2.909 17.363 ( -0.387 -0.773 -1.194) 1.474 17.363 ( 0.387 0.773 -1.194) 1.474 17.671 ( -0.439 -0.878 -1.984) 2.214 17.671 ( 0.439 0.878 -1.984) 2.214 17.833 ( -0.520 -1.040 -0.535) 1.279 17.833 ( 0.520 1.040 -0.535) 1.279 17.878 ( -0.000 -0.000 -0.176) 0.176 17.916 ( -0.152 -0.303 -0.096) 0.352 17.916 ( 0.152 0.303 -0.096) 0.352 17.941 ( -0.000 -0.000 1.598) 1.598 18.018 ( -0.000 -0.000 2.030) 2.030 18.020 ( -0.321 -0.642 2.682) 2.776 18.020 ( 0.321 0.642 2.682) 2.776 18.169 ( -0.341 -0.682 -0.545) 0.937 18.169 ( 0.341 0.682 -0.545) 0.937 18.186 ( 0.000 -0.000 -0.930) 0.930 27.513 ( -0.371 -0.741 0.613) 1.031 27.513 ( 0.371 0.741 0.613) 1.031 27.604 ( -0.000 -0.000 0.583) 0.583 27.716 ( -0.000 -0.000 -2.058) 2.058 27.825 ( -0.958 -1.915 -3.756) 4.323 27.825 ( 0.958 1.915 -3.756) 4.323 28.675 ( -0.000 -0.000 7.696) 7.696 28.778 ( -1.580 -3.161 4.603) 5.803 28.778 ( 1.580 3.161 4.603) 5.803 28.871 ( -0.000 -0.000 -2.059) 2.059 29.368 ( -2.702 -5.403 -7.152) 9.362 29.368 ( 2.702 5.403 -7.152) 9.362 29.963 ( -0.000 -0.000 11.825) 11.825 30.441 ( -3.026 -6.051 6.477) 9.366 30.441 ( 3.026 6.051 6.477) 9.366 31.084 ( -0.000 -0.000 -6.444) 6.444 33.029 ( -1.872 -3.744 17.676) 18.164 33.029 ( 1.872 3.744 17.676) 18.164 36.059 ( -1.642 -3.283 0.065) 3.672 36.059 ( 1.642 3.283 0.065) 3.672 36.062 ( -0.000 -0.000 4.527) 4.527 36.707 ( -2.852 -5.705 -8.504) 10.630 36.707 ( 2.852 5.705 -8.504) 10.630 37.121 ( -0.000 -0.000 -13.780) 13.780 ======================= Grid point 129 (25/40) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( 0.000 0.000 16.889) 16.889 1.441 ( 0.000 0.000 16.889) 16.889 1.641 ( -0.000 -0.000 3.749) 3.749 1.641 ( -0.000 0.000 3.749) 3.749 2.287 ( 0.000 0.000 4.711) 4.711 2.287 ( 0.000 -0.000 4.711) 4.711 2.352 ( 0.000 -0.000 5.685) 5.685 2.414 ( 0.000 0.000 -0.597) 0.597 2.414 ( 0.000 -0.000 -0.597) 0.597 2.655 ( 0.000 -0.000 32.346) 32.346 3.062 ( 0.000 0.000 -1.212) 1.212 3.062 ( 0.000 -0.000 -1.212) 1.212 3.149 ( 0.000 0.000 17.948) 17.948 3.259 ( 0.000 0.000 -11.250) 11.250 3.389 ( -0.000 0.000 1.703) 1.703 3.389 ( 0.000 0.000 1.703) 1.703 3.899 ( -0.000 -0.000 -4.250) 4.250 3.899 ( -0.000 -0.000 -4.250) 4.250 4.000 ( -0.000 0.000 0.117) 0.117 4.048 ( 0.000 0.000 -10.348) 10.348 4.048 ( 0.000 0.000 -10.348) 10.348 4.407 ( -0.000 0.000 -4.265) 4.265 4.407 ( 0.000 0.000 -4.265) 4.265 4.543 ( 0.000 0.000 -3.564) 3.564 4.543 ( -0.000 0.000 -3.564) 3.564 4.567 ( -0.000 -0.000 -5.873) 5.873 4.633 ( -0.000 0.000 4.175) 4.175 4.896 ( 0.000 0.000 1.055) 1.055 5.025 ( 0.000 0.000 6.635) 6.635 5.025 ( 0.000 0.000 6.635) 6.635 5.166 ( 0.000 0.000 2.193) 2.193 5.398 ( -0.000 -0.000 0.999) 0.999 5.499 ( -0.000 -0.000 -8.648) 8.648 5.499 ( 0.000 -0.000 -8.648) 8.648 5.588 ( -0.000 -0.000 -2.733) 2.733 5.683 ( -0.000 -0.000 13.480) 13.480 5.683 ( -0.000 -0.000 13.480) 13.480 5.769 ( -0.000 0.000 3.953) 3.953 5.774 ( -0.000 -0.000 -5.984) 5.984 6.272 ( 0.000 0.000 -4.346) 4.346 6.272 ( 0.000 0.000 -4.346) 4.346 6.277 ( 0.000 0.000 -8.444) 8.444 12.853 ( -0.000 -0.000 2.434) 2.434 12.853 ( -0.000 -0.000 2.434) 2.434 12.870 ( 0.000 0.000 0.446) 0.446 12.956 ( 0.000 0.000 -0.962) 0.962 12.956 ( 0.000 -0.000 -0.962) 0.962 12.994 ( -0.000 0.000 -3.869) 3.869 13.182 ( 0.000 0.000 0.552) 0.552 13.182 ( 0.000 -0.000 0.552) 0.552 13.220 ( 0.000 -0.000 2.328) 2.328 13.284 ( -0.000 0.000 -2.344) 2.344 13.284 ( 0.000 0.000 -2.344) 2.344 13.329 ( 0.000 -0.000 -0.666) 0.666 17.348 ( 0.000 -0.000 -0.207) 0.207 17.348 ( -0.000 0.000 -0.207) 0.207 17.368 ( -0.000 0.000 -1.098) 1.098 17.368 ( 0.000 0.000 -1.098) 1.098 17.623 ( -0.000 0.000 2.361) 2.361 17.721 ( 0.000 0.000 1.688) 1.688 17.786 ( 0.000 -0.000 -0.545) 0.545 17.786 ( 0.000 -0.000 -0.545) 0.545 17.798 ( 0.000 -0.000 -0.693) 0.693 17.798 ( 0.000 0.000 -0.693) 0.693 17.869 ( -0.000 0.000 -0.211) 0.211 17.986 ( -0.000 0.000 -0.600) 0.600 18.028 ( 0.000 0.000 0.551) 0.551 18.088 ( -0.000 0.000 -1.747) 1.747 18.092 ( 0.000 0.000 1.504) 1.504 18.092 ( 0.000 -0.000 1.504) 1.504 18.154 ( 0.000 0.000 -0.682) 0.682 18.154 ( 0.000 -0.000 -0.682) 0.682 27.565 ( 0.000 0.000 0.161) 0.161 27.565 ( 0.000 0.000 0.161) 0.161 27.598 ( -0.000 0.000 -0.526) 0.526 27.598 ( -0.000 0.000 -0.526) 0.526 27.634 ( -0.000 0.000 2.630) 2.630 27.934 ( -0.000 0.000 -6.205) 6.205 28.633 ( 0.000 0.000 3.220) 3.220 28.633 ( -0.000 0.000 3.220) 3.220 28.795 ( -0.000 0.000 -1.306) 1.306 28.795 ( -0.000 0.000 -1.306) 1.306 29.407 ( 0.000 0.000 0.608) 0.608 29.665 ( 0.000 -0.000 -7.111) 7.111 30.450 ( 0.000 -0.000 5.762) 5.762 30.450 ( -0.000 0.000 5.762) 5.762 30.705 ( -0.000 0.000 -2.585) 2.585 30.705 ( 0.000 0.000 -2.585) 2.585 33.375 ( 0.000 0.000 12.395) 12.395 33.733 ( -0.000 -0.000 0.722) 0.722 36.078 ( 0.000 0.000 1.140) 1.140 36.078 ( 0.000 -0.000 1.140) 1.140 36.217 ( 0.000 -0.000 -3.093) 3.093 36.217 ( 0.000 -0.000 -3.093) 3.093 36.394 ( 0.000 0.000 4.457) 4.457 36.997 ( -0.000 -0.000 -13.236) 13.236 ======================= Grid point 130 (26/40) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( -5.366 -4.763 18.110) 19.480 1.412 ( -1.760 1.504 16.226) 16.390 1.691 ( 3.988 -1.125 2.103) 4.647 1.716 ( 2.323 3.624 2.766) 5.117 2.211 ( -4.034 0.853 5.692) 7.029 2.283 ( 1.837 -4.246 2.825) 5.420 2.348 ( -1.658 -0.411 5.038) 5.320 2.425 ( 0.145 7.125 4.740) 8.559 2.469 ( 5.416 -2.217 0.552) 5.878 2.799 ( 7.622 4.540 17.521) 19.639 3.052 ( -0.264 0.209 2.081) 2.108 3.113 ( 4.916 2.053 3.990) 6.656 3.188 ( 2.784 2.140 14.876) 15.285 3.308 ( 3.656 2.073 -9.751) 10.618 3.400 ( 0.760 0.606 2.883) 3.042 3.438 ( 4.055 2.160 0.950) 4.692 3.829 ( -2.489 -1.535 -3.327) 4.429 3.858 ( -3.214 -1.653 -3.213) 4.836 3.973 ( -2.709 -5.669 -6.918) 9.346 4.013 ( -5.629 3.675 -6.210) 9.151 4.096 ( 4.628 -0.929 -5.234) 7.048 4.356 ( -2.306 -1.017 -5.059) 5.652 4.406 ( -1.121 0.670 -5.229) 5.390 4.493 ( -2.935 -2.394 -2.059) 4.311 4.567 ( -1.163 -1.352 5.398) 5.685 4.600 ( 3.474 2.529 -3.889) 5.796 4.709 ( 5.379 2.912 -4.711) 7.721 4.812 ( -6.516 -3.773 3.841) 8.453 4.947 ( -2.441 -1.511 1.991) 3.494 5.048 ( 1.184 0.801 6.031) 6.198 5.234 ( 0.781 1.085 2.739) 3.048 5.305 ( -6.704 -5.965 -4.667) 10.114 5.372 ( -6.191 -2.030 -2.538) 6.993 5.465 ( -5.574 -0.528 3.699) 6.711 5.572 ( 2.531 -1.801 -2.339) 3.888 5.634 ( 1.104 -2.410 2.834) 3.881 5.711 ( -0.291 4.359 -1.219) 4.535 5.800 ( 3.789 1.396 3.599) 5.409 5.926 ( 5.653 3.126 2.106) 6.794 6.229 ( -3.629 -1.506 -4.538) 6.002 6.263 ( -0.493 -1.751 -5.166) 5.477 6.279 ( -0.005 0.876 -2.711) 2.849 12.849 ( -0.295 -0.139 2.552) 2.573 12.851 ( -0.128 -0.110 2.140) 2.147 12.863 ( -0.414 -0.236 0.343) 0.587 12.959 ( 0.176 0.148 -0.649) 0.689 12.974 ( 1.390 0.737 -0.746) 1.741 13.007 ( 1.029 0.612 -3.228) 3.443 13.174 ( -0.777 -0.166 0.500) 0.939 13.181 ( -0.056 -0.379 0.288) 0.479 13.209 ( -0.530 -0.217 1.651) 1.748 13.278 ( -0.409 -0.374 -2.319) 2.385 13.290 ( 0.244 0.268 -1.963) 1.996 13.323 ( -0.398 -0.241 -0.766) 0.896 17.319 ( -1.949 -1.235 -0.139) 2.312 17.329 ( -2.561 -1.290 -0.718) 2.956 17.348 ( -0.046 -0.119 -0.265) 0.294 17.366 ( -0.164 -0.082 -1.071) 1.087 17.642 ( 1.109 0.631 1.918) 2.303 17.671 ( -1.920 -1.110 1.597) 2.733 17.787 ( 0.171 0.051 -0.837) 0.856 17.799 ( 0.930 0.747 -0.336) 1.239 17.809 ( 0.882 0.416 -1.383) 1.692 17.836 ( 1.544 0.838 -1.568) 2.354 17.932 ( 3.702 2.158 0.268) 4.293 17.974 ( -1.058 -0.637 -0.981) 1.577 18.027 ( 0.280 0.158 0.717) 0.786 18.049 ( -1.090 -0.605 0.808) 1.486 18.086 ( -0.260 -0.345 1.488) 1.550 18.121 ( 0.046 0.432 -0.029) 0.435 18.154 ( 0.460 -0.510 -0.751) 1.018 18.161 ( 0.442 0.802 -0.793) 1.211 27.546 ( -0.976 -0.563 1.208) 1.652 27.573 ( 0.684 0.243 0.296) 0.784 27.590 ( -0.778 -0.099 -0.286) 0.835 27.610 ( 0.938 0.315 -0.611) 1.163 27.663 ( 1.902 1.127 0.984) 2.420 27.907 ( -2.030 -1.172 -5.616) 6.085 28.648 ( 1.212 0.722 3.060) 3.369 28.692 ( 4.443 2.483 2.724) 5.773 28.792 ( -0.429 0.051 -1.054) 1.139 28.819 ( 2.146 0.996 -1.062) 2.593 29.351 ( -4.245 -2.448 1.136) 5.030 29.609 ( -4.500 -2.601 -7.006) 8.723 30.385 ( -4.217 -2.396 7.717) 9.115 30.441 ( -0.636 -0.377 6.036) 6.082 30.717 ( 1.240 -0.032 -2.930) 3.182 30.733 ( 1.287 1.467 -3.540) 4.042 33.379 ( 0.218 0.111 12.310) 12.312 33.614 ( -8.105 -4.668 6.784) 11.554 36.060 ( -1.077 -1.082 1.524) 2.157 36.094 ( 1.071 1.357 1.960) 2.614 36.221 ( 0.552 -0.266 -3.363) 3.418 36.311 ( 5.187 3.399 -5.537) 8.314 36.396 ( 1.240 0.617 2.341) 2.720 36.975 ( -1.849 -1.068 -13.253) 13.424 ======================= Grid point 131 (27/40) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( -4.303 -3.841 15.004) 16.075 1.445 ( 1.140 5.892 13.936) 15.174 1.680 ( -0.973 -5.946 2.369) 6.474 1.787 ( 2.659 1.036 0.576) 2.911 2.157 ( -4.809 2.476 7.747) 9.448 2.227 ( -1.364 -4.711 2.870) 5.683 2.371 ( 1.729 5.422 4.848) 7.476 2.518 ( 4.317 -5.951 -0.334) 7.359 2.576 ( 4.557 7.383 2.956) 9.166 2.908 ( 2.832 0.575 0.912) 3.031 3.084 ( 1.854 2.462 5.914) 6.669 3.234 ( 2.286 0.516 8.493) 8.811 3.303 ( 6.480 4.746 15.381) 17.351 3.403 ( 2.812 1.417 3.081) 4.405 3.436 ( 3.717 2.262 -1.750) 4.690 3.562 ( 5.084 2.852 -1.922) 6.138 3.769 ( -3.073 -1.622 -1.882) 3.952 3.807 ( 0.528 -2.012 -2.415) 3.187 3.875 ( -1.569 -3.071 -1.246) 3.667 3.937 ( -6.225 4.622 -5.141) 9.303 4.106 ( 1.593 -8.236 -7.139) 11.016 4.262 ( -7.227 -1.841 1.445) 7.597 4.371 ( -4.672 6.169 -4.991) 9.208 4.477 ( 2.523 -4.174 -5.922) 7.672 4.525 ( -0.743 -1.729 6.386) 6.658 4.586 ( -4.836 -2.087 -1.157) 5.392 4.753 ( 3.397 1.700 -1.071) 3.946 4.824 ( 3.323 1.407 -1.298) 3.835 4.921 ( 0.597 -0.604 -1.625) 1.834 5.055 ( -2.226 0.598 3.675) 4.338 5.121 ( -4.482 -5.863 -2.151) 7.687 5.154 ( -5.438 0.116 2.668) 6.058 5.260 ( -5.141 -1.673 -4.322) 6.922 5.452 ( -0.019 4.168 2.782) 5.011 5.552 ( 2.033 -8.669 5.229) 10.326 5.714 ( 5.335 2.387 -3.509) 6.817 5.741 ( -0.215 4.996 -5.090) 7.135 5.889 ( 2.859 1.842 0.064) 3.402 5.997 ( -0.029 -0.171 0.823) 0.841 6.138 ( -3.247 -2.241 -4.017) 5.631 6.221 ( -2.080 -0.985 0.388) 2.334 6.288 ( 0.442 0.073 0.286) 0.532 12.843 ( -0.263 -0.013 2.992) 3.004 12.846 ( -0.178 -0.272 1.579) 1.612 12.856 ( -0.147 -0.062 0.277) 0.320 12.963 ( 0.065 0.165 -0.022) 0.179 13.014 ( 1.915 0.671 -0.868) 2.207 13.037 ( 1.204 0.962 -1.757) 2.337 13.151 ( -1.498 0.059 0.449) 1.565 13.168 ( -0.251 -1.296 -0.315) 1.357 13.206 ( -0.122 0.393 0.687) 0.801 13.264 ( -0.224 -0.802 -2.216) 2.368 13.291 ( -0.532 0.337 -1.719) 1.831 13.315 ( -0.083 -0.209 -0.988) 1.013 17.270 ( -1.406 -1.466 -0.513) 2.095 17.274 ( -2.027 -0.450 -0.661) 2.179 17.349 ( 0.126 -0.091 -0.101) 0.185 17.361 ( -0.257 -0.056 -0.979) 1.014 17.629 ( -0.833 -0.553 1.001) 1.415 17.679 ( 0.953 0.619 1.068) 1.560 17.792 ( 0.247 0.155 -1.471) 1.499 17.821 ( 0.594 0.241 -1.744) 1.858 17.837 ( 1.165 1.043 -0.095) 1.567 17.869 ( 1.272 0.496 -0.406) 1.425 17.942 ( -1.319 -0.369 -0.968) 1.677 17.966 ( -0.450 -0.598 -0.462) 0.880 18.038 ( 0.299 0.017 1.618) 1.645 18.063 ( 0.648 0.598 2.036) 2.219 18.088 ( 1.935 -0.285 -0.260) 1.973 18.115 ( -0.916 1.312 0.631) 1.720 18.156 ( 0.500 -0.804 -0.884) 1.296 18.174 ( -0.112 0.434 -0.943) 1.044 27.531 ( -0.194 -0.163 1.578) 1.598 27.567 ( -0.896 -0.588 0.397) 1.143 27.594 ( 0.540 0.706 0.499) 1.019 27.632 ( 0.981 0.216 -0.657) 1.200 27.714 ( 2.304 1.410 -1.050) 2.898 27.847 ( -2.783 -1.607 -4.428) 5.471 28.687 ( 1.847 1.157 2.544) 3.350 28.768 ( 0.060 -1.391 0.639) 1.532 28.815 ( 2.680 3.835 2.080) 5.121 28.900 ( 4.905 1.815 -1.075) 5.339 29.237 ( -4.161 -2.378 1.074) 4.912 29.463 ( -7.073 -4.063 -6.243) 10.272 30.294 ( -2.963 -1.552 10.041) 10.583 30.426 ( -0.471 -0.334 6.511) 6.536 30.743 ( 2.681 -2.172 -3.609) 4.993 30.761 ( -0.943 3.119 -4.452) 5.517 33.366 ( -1.957 -1.449 13.883) 14.095 33.450 ( -3.666 -1.825 12.007) 12.686 36.028 ( -0.909 -1.043 2.165) 2.569 36.137 ( 0.921 2.693 3.818) 4.762 36.230 ( 1.661 -1.730 -3.536) 4.272 36.336 ( -1.725 0.165 -0.271) 1.754 36.525 ( 6.627 3.710 -8.971) 11.754 36.913 ( -3.052 -1.759 -13.386) 13.842 ======================= Grid point 132 (28/40) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( 0.000 0.000 11.232) 11.232 1.555 ( 0.000 0.000 9.354) 9.354 1.569 ( 0.000 -0.000 7.429) 7.429 1.819 ( 0.000 0.000 -1.276) 1.276 2.116 ( 0.000 0.000 10.418) 10.418 2.188 ( 0.000 0.000 2.796) 2.796 2.444 ( 0.000 0.000 3.942) 3.942 2.505 ( 0.000 0.000 -2.494) 2.494 2.662 ( 0.000 0.000 0.593) 0.593 2.947 ( 0.000 0.000 0.654) 0.654 3.133 ( 0.000 0.000 9.342) 9.342 3.234 ( 0.000 0.000 -0.373) 0.373 3.372 ( 0.000 -0.000 15.948) 15.948 3.458 ( 0.000 0.000 17.361) 17.361 3.557 ( 0.000 0.000 -8.610) 8.610 3.559 ( -0.000 -0.000 -1.374) 1.374 3.776 ( 0.000 0.000 -1.974) 1.974 3.789 ( 0.000 -0.000 -0.534) 0.534 3.851 ( -0.000 0.000 2.541) 2.541 3.915 ( 0.000 0.000 -9.730) 9.730 4.034 ( 0.000 0.000 -5.136) 5.136 4.174 ( 0.000 0.000 6.801) 6.801 4.364 ( 0.000 -0.000 -7.176) 7.176 4.422 ( 0.000 0.000 -6.299) 6.299 4.528 ( 0.000 -0.000 6.223) 6.223 4.555 ( 0.000 0.000 -3.702) 3.702 4.808 ( 0.000 0.000 -2.345) 2.345 4.849 ( 0.000 0.000 1.500) 1.500 4.947 ( 0.000 0.000 -4.682) 4.682 5.004 ( 0.000 0.000 1.397) 1.397 5.054 ( 0.000 -0.000 0.606) 0.606 5.116 ( 0.000 0.000 4.560) 4.560 5.188 ( 0.000 0.000 -6.541) 6.541 5.481 ( 0.000 -0.000 7.447) 7.447 5.517 ( 0.000 0.000 0.145) 0.145 5.760 ( 0.000 0.000 -8.082) 8.082 5.815 ( 0.000 0.000 -3.402) 3.402 5.938 ( 0.000 0.000 0.099) 0.099 5.953 ( -0.000 -0.000 2.425) 2.425 6.091 ( 0.000 0.000 -7.468) 7.468 6.195 ( 0.000 0.000 4.907) 4.907 6.293 ( 0.000 -0.000 1.562) 1.562 12.840 ( 0.000 0.000 3.396) 3.396 12.843 ( 0.000 -0.000 1.252) 1.252 12.855 ( 0.000 0.000 0.217) 0.217 12.965 ( 0.000 0.000 0.278) 0.278 13.040 ( 0.000 0.000 -1.441) 1.441 13.057 ( 0.000 0.000 -0.521) 0.521 13.134 ( 0.000 0.000 0.480) 0.480 13.155 ( 0.000 -0.000 -0.916) 0.916 13.207 ( 0.000 0.000 0.313) 0.313 13.259 ( 0.000 -0.000 -2.149) 2.149 13.286 ( 0.000 0.000 -1.629) 1.629 13.314 ( 0.000 0.000 -1.074) 1.074 17.250 ( 0.000 -0.000 -1.114) 1.114 17.252 ( -0.000 0.000 -0.407) 0.407 17.350 ( 0.000 0.000 0.031) 0.031 17.358 ( 0.000 0.000 -0.998) 0.998 17.619 ( 0.000 0.000 0.671) 0.671 17.692 ( 0.000 0.000 0.709) 0.709 17.796 ( 0.000 -0.000 -1.838) 1.838 17.827 ( 0.000 0.000 -1.814) 1.814 17.857 ( 0.000 0.000 0.377) 0.377 17.882 ( 0.000 0.000 -0.227) 0.227 17.934 ( 0.000 -0.000 -0.577) 0.577 17.948 ( 0.000 0.000 -0.690) 0.690 18.052 ( 0.000 0.000 1.852) 1.852 18.052 ( -0.000 -0.000 2.023) 2.023 18.110 ( 0.000 0.000 0.314) 0.314 18.124 ( 0.000 -0.000 0.509) 0.509 18.164 ( -0.000 -0.000 -1.212) 1.212 18.164 ( 0.000 0.000 -1.157) 1.157 27.532 ( 0.000 -0.000 1.327) 1.327 27.552 ( 0.000 0.000 0.928) 0.928 27.604 ( 0.000 0.000 0.679) 0.679 27.643 ( 0.000 0.000 -0.633) 0.633 27.767 ( 0.000 0.000 -2.542) 2.542 27.788 ( 0.000 -0.000 -3.287) 3.287 28.726 ( 0.000 0.000 2.434) 2.434 28.743 ( -0.000 -0.000 0.345) 0.345 28.870 ( 0.000 0.000 3.688) 3.688 28.967 ( 0.000 0.000 -0.263) 0.263 29.200 ( 0.000 0.000 -1.548) 1.548 29.340 ( 0.000 0.000 -4.975) 4.975 30.258 ( 0.000 0.000 10.740) 10.740 30.420 ( 0.000 0.000 6.728) 6.728 30.759 ( 0.000 0.000 -3.855) 3.855 30.767 ( 0.000 0.000 -4.793) 4.793 33.321 ( 0.000 0.000 16.626) 16.626 33.425 ( 0.000 0.000 11.105) 11.105 36.013 ( 0.000 0.000 2.460) 2.460 36.163 ( 0.000 0.000 4.753) 4.753 36.241 ( 0.000 -0.000 -2.172) 2.172 36.312 ( 0.000 0.000 -2.302) 2.302 36.621 ( 0.000 0.000 -10.184) 10.184 36.861 ( 0.000 0.000 -13.707) 13.707 ======================= Grid point 137 (29/40) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( -4.221 -2.566 17.188) 17.884 1.400 ( 4.464 -2.315 13.052) 13.987 1.693 ( -4.098 3.281 0.035) 5.249 1.759 ( 0.657 -1.439 4.223) 4.509 2.162 ( 0.288 -4.654 4.586) 6.540 2.290 ( -2.625 0.029 5.464) 6.061 2.370 ( 4.166 -1.927 2.464) 5.210 2.423 ( 0.399 7.645 3.509) 8.422 2.597 ( 3.909 7.227 2.513) 8.592 2.883 ( 0.685 2.235 2.580) 3.481 3.063 ( 1.718 1.073 6.848) 7.141 3.219 ( 1.707 6.309 12.368) 13.989 3.261 ( 4.870 5.117 11.478) 13.478 3.386 ( 2.784 5.154 -7.727) 9.696 3.418 ( 1.094 0.932 5.548) 5.731 3.517 ( 2.355 4.963 -1.111) 5.605 3.795 ( -1.244 -2.950 -2.441) 4.026 3.809 ( -2.635 -1.679 -2.837) 4.221 3.864 ( -2.852 -3.592 -3.291) 5.646 3.975 ( 2.184 -6.173 -6.126) 8.967 4.126 ( -6.046 3.775 -4.636) 8.503 4.318 ( -0.526 -2.332 -1.052) 2.612 4.345 ( 2.021 -8.779 -6.089) 10.874 4.480 ( -1.237 1.030 -1.639) 2.297 4.533 ( -1.753 0.168 4.995) 5.296 4.631 ( -1.673 -3.461 -2.229) 4.444 4.729 ( 0.050 1.364 -0.208) 1.381 4.807 ( 2.833 4.956 -2.534) 6.246 4.916 ( -1.192 -1.037 0.048) 1.581 5.058 ( 0.220 -0.991 3.244) 3.399 5.149 ( -3.471 -5.225 0.724) 6.315 5.238 ( -3.382 -4.031 -1.715) 5.534 5.283 ( -0.010 -6.658 -2.629) 7.158 5.389 ( -0.877 -3.657 3.676) 5.259 5.573 ( -4.899 5.388 0.934) 7.342 5.666 ( 2.660 0.968 1.062) 3.023 5.766 ( 4.002 1.312 -3.915) 5.751 5.856 ( 1.817 3.534 -0.243) 3.981 5.991 ( 0.653 1.580 1.436) 2.233 6.182 ( -1.451 -3.241 -5.723) 6.735 6.208 ( -1.657 -1.907 0.572) 2.590 6.294 ( 0.105 0.186 -0.643) 0.677 12.841 ( -0.244 -0.492 3.062) 3.110 12.851 ( -0.080 -0.008 1.499) 1.501 12.857 ( -0.126 -0.269 0.247) 0.386 12.963 ( 0.229 0.183 -0.096) 0.308 13.003 ( 0.816 1.979 -0.632) 2.232 13.029 ( 0.914 1.270 -2.294) 2.777 13.154 ( -0.360 -1.470 -0.048) 1.514 13.180 ( -0.775 0.154 0.202) 0.815 13.204 ( 0.366 -0.336 1.163) 1.265 13.264 ( -1.001 -0.935 -2.331) 2.704 13.294 ( 0.378 -0.069 -1.748) 1.790 13.318 ( -0.198 -0.148 -0.986) 1.016 17.278 ( -1.367 -2.111 -0.424) 2.550 17.293 ( -0.907 -1.980 -0.706) 2.290 17.344 ( -0.161 -0.025 -0.094) 0.188 17.363 ( -0.117 -0.300 -0.974) 1.026 17.644 ( -0.597 -0.796 1.104) 1.486 17.664 ( 0.629 0.867 1.338) 1.714 17.787 ( 0.152 0.237 -1.090) 1.126 17.819 ( 0.244 0.539 -2.228) 2.305 17.832 ( 1.254 1.632 0.062) 2.059 17.862 ( 0.717 1.606 -0.664) 1.880 17.943 ( -0.650 -1.534 -0.628) 1.780 17.975 ( -0.089 0.210 -0.839) 0.869 18.039 ( -0.189 0.198 1.565) 1.588 18.054 ( 1.583 1.852 0.697) 2.534 18.075 ( -0.872 0.054 1.888) 2.080 18.120 ( 0.844 -0.739 -0.468) 1.216 18.155 ( -0.802 0.555 -0.495) 1.094 18.173 ( 0.620 0.234 -0.938) 1.149 27.532 ( -0.370 -0.581 1.573) 1.718 27.570 ( -0.641 -0.884 0.297) 1.132 27.593 ( 0.818 0.681 0.331) 1.115 27.632 ( 0.563 1.579 -0.804) 1.860 27.696 ( 1.138 1.814 -0.356) 2.171 27.865 ( -1.559 -2.704 -4.769) 5.700 28.684 ( 1.576 2.518 2.748) 4.046 28.753 ( 0.258 2.415 2.264) 3.320 28.817 ( 3.931 1.402 -0.446) 4.197 28.852 ( -0.220 3.338 -0.696) 3.417 29.265 ( -2.869 -5.003 1.355) 5.924 29.509 ( -3.824 -6.630 -6.742) 10.199 30.308 ( -2.217 -4.065 10.178) 11.182 30.442 ( 0.241 0.463 5.694) 5.718 30.678 ( -1.794 -2.237 -1.613) 3.290 30.808 ( 2.676 3.887 -5.813) 7.487 33.382 ( -0.161 0.117 12.276) 12.277 33.473 ( -3.935 -7.175 12.320) 14.791 36.047 ( -1.133 -0.254 1.753) 2.103 36.107 ( 2.062 -0.187 2.427) 3.190 36.209 ( -1.801 -0.291 -0.361) 1.860 36.408 ( 2.061 1.108 -0.493) 2.391 36.441 ( 3.035 6.938 -9.462) 12.120 36.932 ( -1.687 -2.926 -13.335) 13.756 ======================= Grid point 138 (30/40) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( -3.242 3.076 10.635) 11.536 1.492 ( 6.816 -2.721 7.752) 10.675 1.596 ( -5.293 -2.678 5.354) 7.991 1.768 ( 1.310 1.527 4.848) 5.249 2.125 ( 1.556 -3.602 4.321) 5.836 2.188 ( -3.872 -4.735 4.825) 7.791 2.432 ( 0.283 2.440 1.922) 3.119 2.559 ( 2.322 9.988 -0.398) 10.262 2.719 ( -0.840 5.779 4.728) 7.514 2.893 ( 2.629 -1.951 -0.746) 3.358 3.104 ( 1.714 -1.838 9.820) 10.137 3.284 ( -1.269 4.048 3.187) 5.306 3.387 ( 2.208 3.079 18.494) 18.878 3.431 ( 0.205 0.283 12.330) 12.335 3.505 ( 4.071 4.365 -6.513) 8.834 3.608 ( 0.949 1.321 -3.858) 4.187 3.711 ( -0.076 -4.102 -0.874) 4.194 3.764 ( 0.871 -0.891 -2.662) 2.939 3.846 ( -0.479 -2.030 -8.560) 8.810 3.950 ( 2.146 -2.882 -0.647) 3.651 4.015 ( -6.445 2.014 -3.855) 7.775 4.244 ( 0.304 -7.768 2.506) 8.168 4.309 ( -3.576 0.731 -4.915) 6.122 4.464 ( 0.314 0.568 0.506) 0.823 4.539 ( -1.716 -2.964 -1.025) 3.575 4.566 ( 0.468 4.562 -0.124) 4.588 4.778 ( 0.793 0.593 -2.286) 2.491 4.866 ( 0.941 -0.421 -3.458) 3.609 4.916 ( 0.949 3.242 0.167) 3.382 5.034 ( 0.341 -1.222 -1.229) 1.766 5.077 ( -4.015 0.155 0.123) 4.020 5.148 ( -1.565 -0.967 4.401) 4.770 5.196 ( -2.980 -4.369 -5.779) 7.834 5.345 ( 3.326 -7.297 4.210) 9.057 5.582 ( -0.625 5.675 1.491) 5.901 5.740 ( 2.739 -0.465 -0.872) 2.912 5.816 ( 0.337 2.134 -5.233) 5.661 5.914 ( 1.985 0.231 0.128) 2.002 5.971 ( -2.015 -2.359 1.241) 3.341 6.112 ( -1.818 0.059 -8.025) 8.228 6.207 ( 0.001 0.700 3.842) 3.906 6.285 ( -0.078 -0.820 1.832) 2.009 12.833 ( 0.009 -0.480 3.587) 3.619 12.849 ( -0.167 0.209 0.876) 0.916 12.854 ( 0.008 -0.106 0.213) 0.238 12.968 ( -0.024 0.188 0.729) 0.753 13.036 ( 0.713 1.401 -1.133) 1.938 13.058 ( 0.633 0.748 -0.917) 1.342 13.134 ( -0.339 -1.125 -1.154) 1.647 13.166 ( -0.779 0.807 0.563) 1.255 13.206 ( -0.024 -0.539 0.737) 0.914 13.238 ( 0.221 -1.433 -2.437) 2.836 13.298 ( -0.233 0.356 -1.700) 1.753 13.313 ( -0.053 -0.068 -1.161) 1.164 17.244 ( -0.423 -0.971 -0.800) 1.327 17.263 ( -0.748 -0.438 -0.914) 1.259 17.345 ( 0.254 -0.077 0.012) 0.266 17.357 ( -0.121 -0.424 -0.852) 0.960 17.632 ( -0.709 0.813 0.655) 1.262 17.679 ( 0.749 -0.695 0.754) 1.270 17.796 ( 0.212 0.483 -1.564) 1.651 17.824 ( 0.121 -0.231 -2.112) 2.128 17.866 ( 0.398 1.382 0.459) 1.510 17.886 ( 0.031 1.087 -0.428) 1.169 17.924 ( 0.391 -1.018 -0.478) 1.191 17.958 ( -0.976 -0.361 -0.781) 1.301 18.046 ( 0.489 0.675 1.898) 2.073 18.060 ( -0.653 -0.255 1.999) 2.119 18.086 ( 0.764 -0.600 1.293) 1.617 18.139 ( 0.716 0.853 -0.930) 1.451 18.152 ( 0.102 0.499 -0.473) 0.695 18.173 ( -0.467 -0.535 -1.255) 1.442 27.527 ( 0.212 -0.099 1.418) 1.437 27.549 ( -0.380 -0.991 0.788) 1.322 27.611 ( 0.117 0.704 0.715) 1.011 27.656 ( -0.113 1.885 -0.866) 2.077 27.740 ( 2.190 0.955 -1.974) 3.099 27.803 ( -2.024 -2.399 -3.573) 4.756 28.743 ( 0.309 4.014 1.981) 4.487 28.764 ( -0.196 0.936 2.009) 2.225 28.869 ( -0.709 0.598 1.596) 1.846 28.909 ( 4.338 -1.333 0.349) 4.551 29.200 ( -0.017 0.005 -1.167) 1.167 29.360 ( -4.335 -5.457 -5.775) 9.051 30.246 ( -0.568 -2.320 12.016) 12.251 30.454 ( -1.093 2.776 5.389) 6.160 30.636 ( 1.911 -5.448 -0.420) 5.789 30.874 ( -0.812 4.748 -7.609) 9.005 33.343 ( -2.565 -0.330 15.365) 15.581 33.402 ( 0.959 -2.597 12.232) 12.541 36.029 ( -1.029 1.111 2.111) 2.599 36.142 ( 2.768 -4.237 -0.675) 5.106 36.175 ( -0.566 0.464 5.911) 5.956 36.424 ( -3.319 6.024 -4.856) 8.420 36.572 ( 4.843 0.565 -9.814) 10.958 36.867 ( -1.669 -2.331 -13.729) 14.025 ======================= Grid point 139 (31/40) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( -0.044 4.755 9.920) 11.001 1.425 ( -3.529 -4.137 9.833) 11.237 1.653 ( 7.525 -0.418 5.307) 9.217 1.784 ( -1.792 -0.867 1.247) 2.349 2.108 ( 0.846 -1.925 7.718) 7.999 2.178 ( 5.616 0.421 4.383) 7.137 2.419 ( -4.226 2.331 2.655) 5.508 2.606 ( -6.462 -0.221 -1.489) 6.635 2.684 ( -5.065 4.989 1.817) 7.338 2.921 ( 0.819 -3.158 2.185) 3.927 3.081 ( -0.168 -1.844 8.751) 8.945 3.283 ( -2.914 3.096 2.753) 5.065 3.374 ( -3.025 -0.047 18.378) 18.626 3.448 ( -1.372 -0.685 14.569) 14.650 3.513 ( -6.498 -1.870 -5.983) 9.029 3.586 ( -0.097 0.964 -4.547) 4.649 3.744 ( 4.068 -2.704 -0.414) 4.903 3.765 ( 0.859 -2.391 -4.565) 5.224 3.832 ( 2.653 0.292 -8.157) 8.583 3.906 ( -3.072 0.915 0.243) 3.214 4.108 ( 8.616 5.420 -3.573) 10.788 4.193 ( 3.557 -8.698 -5.857) 11.073 4.283 ( -3.056 6.714 2.260) 7.715 4.481 ( 0.638 -2.113 4.933) 5.405 4.530 ( 3.439 1.566 -2.098) 4.322 4.582 ( -2.876 1.264 -3.721) 4.870 4.773 ( -0.828 -0.301 -1.218) 1.503 4.887 ( 0.465 -1.939 -5.554) 5.901 4.925 ( -2.786 0.593 1.295) 3.129 5.015 ( -0.202 0.715 -1.391) 1.577 5.087 ( 3.415 4.262 2.625) 6.060 5.124 ( 0.202 -0.648 0.212) 0.711 5.181 ( 3.732 0.247 -1.937) 4.212 5.356 ( 4.503 -5.426 2.015) 7.333 5.630 ( -0.386 3.226 4.055) 5.196 5.712 ( -2.231 -3.954 -2.227) 5.056 5.808 ( -3.793 1.824 -6.758) 7.961 5.907 ( -0.857 -1.586 0.857) 1.996 5.970 ( 2.617 0.539 1.194) 2.926 6.126 ( 1.755 1.233 -8.625) 8.887 6.196 ( -1.178 0.499 4.814) 4.981 6.289 ( 0.855 -0.397 1.709) 1.951 12.833 ( 0.386 -0.234 3.511) 3.540 12.849 ( -0.049 0.244 1.047) 1.076 12.854 ( 0.070 -0.070 0.138) 0.170 12.967 ( -0.239 0.144 0.570) 0.634 13.047 ( -1.802 -0.280 -0.461) 1.881 13.049 ( -0.613 0.132 -1.361) 1.499 13.129 ( 0.715 0.028 -1.045) 1.267 13.175 ( 0.275 0.981 0.157) 1.031 13.199 ( 0.157 -0.428 0.687) 0.824 13.244 ( 1.509 -1.041 -2.170) 2.841 13.294 ( -0.536 0.549 -1.660) 1.829 13.315 ( 0.181 -0.015 -1.210) 1.224 17.245 ( 1.147 -0.172 -0.833) 1.428 17.262 ( 0.614 0.490 -0.826) 1.140 17.347 ( 0.011 -0.324 -0.240) 0.403 17.355 ( 0.404 -0.053 -0.659) 0.775 17.633 ( -0.298 1.039 0.720) 1.298 17.678 ( 0.174 -1.012 0.691) 1.238 17.796 ( -0.529 0.061 -1.552) 1.641 17.824 ( 0.165 -0.247 -2.137) 2.157 17.862 ( -1.533 0.470 0.340) 1.639 17.893 ( -1.067 0.533 -0.202) 1.209 17.918 ( 0.739 -0.775 -0.631) 1.243 17.961 ( 0.901 0.505 -0.625) 1.207 18.046 ( -0.583 -0.033 1.942) 2.028 18.064 ( 0.337 0.409 1.770) 1.847 18.085 ( 0.696 -1.137 1.590) 2.075 18.132 ( -2.099 0.138 -0.986) 2.323 18.160 ( 0.301 -0.324 -1.051) 1.140 18.169 ( 0.391 0.411 -0.826) 1.003 27.527 ( 0.002 -0.263 1.435) 1.459 27.549 ( 1.052 -0.143 0.741) 1.295 27.609 ( -0.850 0.321 0.785) 1.201 27.659 ( -1.366 0.982 -0.946) 1.930 27.739 ( -1.955 -1.410 -1.907) 3.074 27.803 ( 3.065 0.539 -3.600) 4.759 28.736 ( -3.019 1.328 2.569) 4.181 28.784 ( -0.952 1.724 0.049) 1.970 28.837 ( -1.327 -1.030 3.488) 3.872 28.929 ( -0.161 -3.190 -0.191) 3.200 29.200 ( -0.058 0.011 -1.174) 1.176 29.359 ( 6.907 1.063 -5.781) 9.070 30.245 ( 2.192 -0.626 12.162) 12.373 30.454 ( -1.819 2.291 5.164) 5.935 30.639 ( 4.090 -4.531 -0.334) 6.113 30.872 ( -4.002 3.243 -7.558) 9.146 33.349 ( 1.963 2.353 15.201) 15.507 33.396 ( 1.394 -2.434 12.370) 12.684 36.035 ( -0.074 1.666 1.863) 2.500 36.116 ( 0.090 -2.801 1.647) 3.250 36.199 ( 2.030 -1.425 4.052) 4.751 36.420 ( -3.971 6.039 -5.196) 8.902 36.573 ( -2.826 -3.853 -9.683) 10.797 36.866 ( 2.852 0.282 -13.733) 14.029 ======================= Grid point 144 (32/40) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( -0.000 -0.000 4.061) 4.061 1.492 ( -2.346 -4.691 7.922) 9.501 1.492 ( 2.346 4.691 7.922) 9.501 1.827 ( 0.000 -0.000 3.398) 3.398 2.090 ( -0.660 -1.320 5.727) 5.914 2.090 ( 0.660 1.320 5.727) 5.914 2.473 ( -0.000 -0.000 -0.453) 0.453 2.776 ( -0.000 -0.000 3.940) 3.940 2.787 ( -3.988 -7.976 0.142) 8.919 2.787 ( 3.988 7.976 0.142) 8.919 3.063 ( -0.000 -0.000 12.730) 12.730 3.364 ( -0.000 -0.000 -2.487) 2.487 3.413 ( -0.440 -0.881 21.281) 21.304 3.413 ( 0.440 0.881 21.281) 21.304 3.607 ( -0.998 -1.996 -8.011) 8.316 3.607 ( 0.998 1.995 -8.011) 8.316 3.624 ( -0.000 0.000 -0.204) 0.204 3.776 ( -0.927 -1.854 -7.615) 7.892 3.776 ( 0.927 1.854 -7.615) 7.892 4.024 ( -2.874 -5.749 -1.581) 6.619 4.024 ( 2.874 5.749 -1.581) 6.619 4.053 ( -0.000 0.000 -1.753) 1.753 4.403 ( 0.000 0.000 -4.857) 4.857 4.464 ( -0.415 -0.831 5.007) 5.092 4.464 ( 0.415 0.831 5.007) 5.092 4.625 ( -0.000 -0.000 -3.086) 3.086 4.811 ( -1.353 -2.707 -3.752) 4.820 4.811 ( 1.353 2.707 -3.752) 4.820 5.012 ( -1.550 -3.101 -1.323) 3.711 5.012 ( 1.550 3.101 -1.323) 3.710 5.101 ( -1.442 -2.885 -2.836) 4.295 5.101 ( 1.442 2.885 -2.836) 4.295 5.133 ( 0.000 0.000 5.752) 5.752 5.264 ( 0.000 -0.000 2.585) 2.585 5.683 ( -1.526 -3.052 0.615) 3.467 5.683 ( 1.526 3.052 0.615) 3.467 5.864 ( -0.000 -0.000 -8.415) 8.415 5.916 ( -0.813 -1.625 3.439) 3.890 5.916 ( 0.813 1.625 3.439) 3.890 6.118 ( -0.000 -0.000 -10.493) 10.493 6.248 ( -1.156 -2.312 3.318) 4.206 6.248 ( 1.156 2.312 3.318) 4.206 12.828 ( -0.000 -0.000 3.963) 3.963 12.852 ( -0.046 -0.092 0.287) 0.305 12.852 ( 0.046 0.092 0.287) 0.305 12.970 ( -0.000 -0.000 1.223) 1.223 13.060 ( -0.210 -0.420 -0.723) 0.862 13.060 ( 0.210 0.420 -0.723) 0.862 13.124 ( -0.000 -0.000 -2.384) 2.384 13.187 ( -0.445 -0.889 1.114) 1.493 13.187 ( 0.445 0.889 1.114) 1.493 13.218 ( -0.000 -0.000 -2.972) 2.972 13.308 ( -0.222 -0.444 -1.471) 1.553 13.308 ( 0.222 0.444 -1.471) 1.553 17.233 ( -0.000 -0.000 -0.963) 0.963 17.259 ( -0.000 -0.000 -1.114) 1.114 17.347 ( -0.137 -0.274 -0.344) 0.461 17.347 ( 0.137 0.274 -0.344) 0.461 17.656 ( -0.570 -1.140 0.544) 1.386 17.656 ( 0.570 1.140 0.544) 1.386 17.812 ( -0.380 -0.759 -1.822) 2.010 17.812 ( 0.380 0.759 -1.822) 2.010 17.884 ( -0.000 -0.000 0.723) 0.723 17.906 ( -0.205 -0.411 -0.700) 0.837 17.906 ( 0.205 0.411 -0.700) 0.837 17.952 ( -0.000 -0.000 -0.373) 0.373 18.055 ( -0.000 -0.000 1.785) 1.785 18.067 ( -0.334 -0.667 2.047) 2.179 18.067 ( 0.334 0.667 2.047) 2.179 18.156 ( -0.178 -0.356 -0.844) 0.933 18.156 ( 0.178 0.356 -0.844) 0.933 18.162 ( 0.000 -0.000 -1.484) 1.484 27.532 ( -0.260 -0.520 1.123) 1.264 27.532 ( 0.260 0.520 1.123) 1.264 27.619 ( -0.000 -0.000 0.949) 0.949 27.685 ( -0.000 -0.000 -1.224) 1.224 27.760 ( -0.626 -1.252 -2.679) 3.023 27.760 ( 0.626 1.252 -2.679) 3.023 28.783 ( -0.000 0.000 3.235) 3.235 28.838 ( -0.000 -0.000 -1.141) 1.141 28.852 ( -1.066 -2.132 2.669) 3.579 28.852 ( 1.066 2.132 2.669) 3.579 29.252 ( -1.965 -3.931 -4.458) 6.260 29.252 ( 1.965 3.931 -4.458) 6.260 30.220 ( -0.000 -0.000 13.545) 13.545 30.531 ( -2.015 -4.029 2.843) 5.327 30.531 ( 2.015 4.029 2.843) 5.327 30.929 ( -0.000 -0.000 -9.078) 9.078 33.356 ( -0.625 -1.250 14.048) 14.118 33.356 ( 0.625 1.250 14.048) 14.118 36.069 ( -1.129 -2.258 0.977) 2.707 36.069 ( 1.129 2.258 0.977) 2.707 36.178 ( -0.000 -0.000 7.136) 7.136 36.537 ( -1.800 -3.601 -8.064) 9.013 36.537 ( 1.800 3.601 -8.064) 9.013 36.838 ( -0.000 -0.000 -14.239) 14.239 ======================= Grid point 172 (33/40) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( 0.000 0.000 6.636) 6.636 1.676 ( 0.000 0.000 6.636) 6.636 1.713 ( -0.000 0.000 2.117) 2.117 1.713 ( 0.000 -0.000 2.117) 2.117 2.352 ( 0.000 0.000 1.413) 1.413 2.352 ( 0.000 -0.000 1.413) 1.413 2.378 ( 0.000 0.000 -1.936) 1.936 2.378 ( 0.000 0.000 -1.936) 1.936 2.531 ( 0.000 0.000 11.781) 11.781 2.786 ( 0.000 0.000 -12.116) 12.116 3.167 ( 0.000 0.000 11.489) 11.489 3.167 ( 0.000 0.000 11.489) 11.489 3.388 ( -0.000 0.000 -5.625) 5.625 3.388 ( 0.000 0.000 -5.625) 5.625 3.415 ( 0.000 -0.000 16.124) 16.124 3.446 ( 0.000 0.000 10.247) 10.247 3.808 ( 0.000 -0.000 -7.610) 7.610 3.808 ( -0.000 0.000 -7.610) 7.610 3.810 ( 0.000 0.000 -4.287) 4.287 3.810 ( 0.000 0.000 -4.287) 4.287 4.017 ( -0.000 0.000 4.739) 4.739 4.280 ( 0.000 0.000 -17.683) 17.683 4.401 ( 0.000 0.000 1.976) 1.976 4.401 ( 0.000 0.000 1.976) 1.976 4.462 ( -0.000 0.000 -3.930) 3.930 4.462 ( 0.000 0.000 -3.930) 3.930 4.784 ( 0.000 0.000 6.515) 6.515 4.876 ( -0.000 0.000 -2.872) 2.872 5.177 ( 0.000 0.000 8.131) 8.131 5.177 ( 0.000 0.000 8.131) 8.131 5.228 ( 0.000 0.000 4.372) 4.372 5.337 ( 0.000 0.000 -7.961) 7.961 5.337 ( -0.000 0.000 -7.961) 7.961 5.338 ( 0.000 0.000 -5.931) 5.931 5.588 ( -0.000 0.000 3.120) 3.120 5.671 ( 0.000 0.000 -4.639) 4.639 5.904 ( 0.000 0.000 8.592) 8.592 5.937 ( 0.000 0.000 11.831) 11.831 5.937 ( -0.000 0.000 11.831) 11.831 6.091 ( -0.000 0.000 -9.814) 9.814 6.142 ( -0.000 0.000 -8.583) 8.583 6.142 ( 0.000 0.000 -8.583) 8.583 12.887 ( -0.000 -0.000 1.406) 1.406 12.898 ( -0.000 0.000 2.059) 2.059 12.898 ( -0.000 -0.000 2.059) 2.059 12.928 ( -0.000 0.000 -2.691) 2.691 12.933 ( -0.000 0.000 -1.429) 1.429 12.933 ( 0.000 0.000 -1.429) 1.429 13.201 ( -0.000 0.000 1.438) 1.438 13.201 ( -0.000 0.000 1.438) 1.438 13.238 ( -0.000 0.000 -2.181) 2.181 13.238 ( -0.000 0.000 -2.181) 2.181 13.266 ( 0.000 0.000 2.228) 2.228 13.305 ( -0.000 0.000 -1.641) 1.641 17.346 ( 0.000 0.000 0.077) 0.077 17.346 ( -0.000 0.000 0.077) 0.077 17.352 ( 0.000 0.000 -0.521) 0.521 17.352 ( 0.000 0.000 -0.521) 0.521 17.675 ( 0.000 -0.000 2.728) 2.728 17.722 ( -0.000 -0.000 -1.661) 1.661 17.781 ( 0.000 0.000 0.016) 0.016 17.781 ( 0.000 0.000 0.016) 0.016 17.786 ( 0.000 -0.000 -0.477) 0.477 17.786 ( 0.000 -0.000 -0.477) 0.477 17.903 ( 0.000 -0.000 3.388) 3.388 17.966 ( 0.000 0.000 -2.016) 2.016 18.032 ( 0.000 -0.000 0.057) 0.057 18.046 ( -0.000 -0.000 -1.762) 1.762 18.118 ( 0.000 0.000 1.142) 1.142 18.118 ( -0.000 0.000 1.142) 1.142 18.138 ( 0.000 -0.000 -0.888) 0.888 18.138 ( 0.000 -0.000 -0.888) 0.888 27.573 ( 0.000 0.000 0.602) 0.602 27.573 ( 0.000 -0.000 0.602) 0.602 27.586 ( -0.000 -0.000 -0.680) 0.680 27.586 ( 0.000 0.000 -0.680) 0.680 27.706 ( -0.000 0.000 4.611) 4.611 27.812 ( 0.000 -0.000 -5.879) 5.879 28.697 ( 0.000 0.000 3.181) 3.181 28.697 ( -0.000 0.000 3.181) 3.181 28.756 ( -0.000 0.000 -2.588) 2.588 28.756 ( -0.000 0.000 -2.588) 2.588 29.443 ( 0.000 0.000 3.190) 3.190 29.534 ( 0.000 0.000 -5.778) 5.778 30.557 ( 0.000 0.000 4.935) 4.935 30.557 ( 0.000 0.000 4.935) 4.935 30.643 ( 0.000 0.000 -3.698) 3.698 30.643 ( 0.000 0.000 -3.698) 3.698 33.588 ( -0.000 0.000 8.601) 8.601 33.708 ( -0.000 0.000 -3.528) 3.528 36.109 ( 0.000 0.000 2.015) 2.015 36.109 ( 0.000 0.000 2.015) 2.015 36.157 ( 0.000 0.000 -2.785) 2.785 36.157 ( 0.000 -0.000 -2.785) 2.785 36.526 ( -0.000 0.000 8.870) 8.870 36.739 ( 0.000 0.000 -12.263) 12.263 ======================= Grid point 173 (34/40) ======================= q-point: ( 0.17 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( -4.208 -2.689 8.722) 10.051 1.671 ( -0.339 0.772 9.082) 9.121 1.711 ( -0.483 -0.772 -1.243) 1.540 1.754 ( 1.638 0.644 0.077) 1.762 2.295 ( -3.633 0.791 3.510) 5.113 2.332 ( 0.933 -4.814 2.257) 5.398 2.392 ( -1.720 4.508 -1.813) 5.154 2.434 ( 4.195 -0.929 -3.994) 5.866 2.562 ( 2.820 2.051 10.823) 11.371 2.793 ( 1.127 0.622 -10.171) 10.252 3.191 ( 1.829 1.201 11.784) 11.986 3.200 ( 2.927 1.583 7.733) 8.419 3.364 ( -1.253 -1.089 -1.964) 2.571 3.428 ( 2.726 2.130 -5.108) 6.169 3.476 ( 2.991 1.253 6.748) 7.487 3.485 ( 4.054 2.686 8.412) 9.717 3.748 ( -2.701 -1.244 -3.349) 4.479 3.771 ( -1.791 -0.849 -4.116) 4.569 3.802 ( 0.916 -1.803 -3.044) 3.655 3.834 ( 0.412 1.985 -6.523) 6.831 4.092 ( 2.960 1.509 4.956) 5.967 4.268 ( -1.443 -0.334 -7.339) 7.487 4.393 ( -0.917 -0.033 2.134) 2.323 4.434 ( -0.678 -2.252 -2.224) 3.237 4.492 ( 2.777 4.637 -4.829) 7.248 4.511 ( 6.009 1.502 -5.775) 8.468 4.762 ( -1.345 -0.798 5.667) 5.878 4.837 ( -3.086 -1.814 -1.530) 3.893 5.026 ( -6.799 -4.023 5.871) 9.843 5.164 ( -7.871 -4.018 -7.302) 11.464 5.178 ( -0.278 -0.708 6.334) 6.379 5.297 ( -3.814 -2.019 -4.820) 6.470 5.332 ( 2.576 1.607 6.008) 6.732 5.473 ( 5.264 2.694 -6.392) 8.707 5.517 ( -6.397 -1.587 0.124) 6.592 5.546 ( -2.558 -3.499 -2.320) 4.916 5.896 ( -2.422 -1.764 10.813) 11.221 5.924 ( 0.467 0.886 7.584) 7.650 5.999 ( 1.708 0.884 2.402) 3.077 6.102 ( -3.248 -1.669 -8.439) 9.195 6.144 ( 4.161 2.031 -3.941) 6.080 6.195 ( 3.320 2.051 -5.298) 6.580 12.873 ( -0.761 -0.446 0.668) 1.106 12.879 ( -0.920 -0.506 0.552) 1.186 12.901 ( 0.256 0.104 2.353) 2.369 12.939 ( 0.449 0.371 -1.415) 1.530 12.956 ( 1.695 0.712 -0.763) 1.990 12.962 ( 1.832 1.239 -1.186) 2.509 13.194 ( -0.695 -0.151 1.462) 1.626 13.197 ( -0.321 -0.497 1.320) 1.446 13.224 ( -0.907 -0.293 -0.946) 1.343 13.233 ( -0.360 -0.402 -2.174) 2.240 13.271 ( 0.162 0.122 0.789) 0.814 13.299 ( -0.401 -0.239 -1.512) 1.582 17.317 ( -2.061 -1.149 -0.006) 2.360 17.320 ( -2.256 -1.352 -0.253) 2.642 17.346 ( -0.023 0.044 0.049) 0.070 17.351 ( -0.035 -0.069 -0.466) 0.473 17.687 ( 0.771 0.425 2.398) 2.555 17.707 ( -1.055 -0.603 1.282) 1.766 17.768 ( -0.711 -0.343 -1.686) 1.861 17.769 ( -0.573 -0.398 -1.138) 1.335 17.802 ( 1.610 1.005 0.332) 1.927 17.814 ( 1.917 1.065 -0.786) 2.330 17.939 ( 1.542 0.885 0.516) 1.852 17.954 ( -0.858 -0.513 -0.963) 1.388 18.039 ( 0.886 0.506 0.601) 1.184 18.052 ( 0.483 0.253 -0.478) 0.725 18.113 ( -0.322 -0.228 1.277) 1.337 18.125 ( 0.171 0.368 0.593) 0.718 18.137 ( 0.037 -0.209 -1.038) 1.060 18.143 ( 0.428 0.284 -0.976) 1.103 27.568 ( -0.334 -0.184 0.902) 0.979 27.581 ( -0.000 -0.236 -0.138) 0.274 27.584 ( 0.452 0.544 0.242) 0.748 27.597 ( 0.839 0.427 -0.697) 1.171 27.709 ( 0.198 0.115 3.615) 3.622 27.799 ( -1.054 -0.608 -5.173) 5.314 28.707 ( 0.765 0.454 2.838) 2.974 28.743 ( 3.589 1.912 2.409) 4.727 28.759 ( 0.156 0.315 -2.191) 2.220 28.788 ( 2.652 1.452 -2.008) 3.630 29.393 ( -3.938 -2.271 3.239) 5.582 29.482 ( -4.150 -2.394 -5.586) 7.359 30.528 ( -1.908 -1.274 6.556) 6.946 30.555 ( -0.336 0.101 5.316) 5.328 30.643 ( 0.438 -0.784 -4.774) 4.858 30.651 ( 0.088 0.963 -4.470) 4.573 33.582 ( -0.425 -0.249 7.674) 7.690 33.670 ( -2.793 -1.610 -0.965) 3.365 36.099 ( -0.635 -0.557 2.432) 2.574 36.138 ( 1.647 2.048 2.433) 3.581 36.156 ( 0.631 -0.714 -2.815) 2.972 36.209 ( 3.762 2.345 -4.307) 6.181 36.510 ( -1.329 -0.769 8.442) 8.581 36.718 ( -1.763 -1.018 -12.136) 12.305 ======================= Grid point 174 (35/40) ======================= q-point: ( 0.33 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( -4.954 -2.791 13.077) 14.259 1.671 ( -1.335 2.665 7.623) 8.185 1.683 ( 0.223 -2.801 -4.038) 4.919 1.757 ( -0.853 -1.430 -1.856) 2.494 2.262 ( -2.048 1.998 2.451) 3.768 2.283 ( -1.088 -2.699 1.443) 3.248 2.418 ( 0.269 2.734 1.012) 2.927 2.470 ( 2.161 -3.431 -3.650) 5.456 2.678 ( 4.685 4.579 7.763) 10.158 2.846 ( 2.940 1.125 -6.792) 7.486 3.246 ( 2.256 1.815 10.776) 11.158 3.304 ( 5.575 3.061 1.399) 6.512 3.345 ( 0.368 -0.954 3.722) 3.860 3.491 ( 0.536 1.843 -3.653) 4.127 3.555 ( 3.541 1.242 -0.297) 3.764 3.589 ( 2.549 4.151 -3.041) 5.742 3.718 ( 1.576 -0.500 1.450) 2.199 3.762 ( 2.018 -2.018 -2.431) 3.749 3.811 ( 0.690 -0.569 1.248) 1.535 3.849 ( -0.790 1.358 -2.797) 3.208 4.074 ( -3.530 -2.096 5.903) 7.190 4.236 ( -3.083 1.946 -7.023) 7.913 4.369 ( -0.947 -0.728 3.690) 3.878 4.409 ( 0.489 -1.581 1.079) 1.976 4.524 ( -3.170 -1.287 -1.949) 3.938 4.596 ( -0.205 -1.148 -3.577) 3.762 4.763 ( 2.085 0.149 1.641) 2.657 4.785 ( 1.440 1.640 -0.370) 2.214 4.916 ( -1.708 -2.026 1.541) 3.066 5.004 ( -4.400 -2.139 -6.378) 8.038 5.127 ( -3.729 -2.036 2.710) 5.039 5.173 ( -6.131 -2.063 -1.873) 6.735 5.304 ( -2.077 -1.375 7.853) 8.239 5.463 ( -2.138 1.735 -5.622) 6.260 5.548 ( 5.747 -1.330 0.255) 5.905 5.611 ( 5.289 3.413 -4.605) 7.799 5.808 ( -4.379 -1.897 9.138) 10.309 5.947 ( 0.518 0.813 3.723) 3.846 5.998 ( -3.031 -3.188 -7.205) 8.441 6.006 ( -2.361 -0.102 -2.302) 3.299 6.232 ( 2.654 1.354 0.885) 3.108 6.265 ( 2.102 1.284 -2.047) 3.203 12.859 ( -0.389 -0.235 0.307) 0.548 12.862 ( -0.468 -0.232 0.199) 0.559 12.909 ( 0.383 0.112 2.997) 3.023 12.953 ( 0.480 0.449 -1.205) 1.373 12.995 ( 1.597 0.604 -0.450) 1.766 13.007 ( 1.543 1.124 -1.335) 2.330 13.175 ( -1.441 0.438 1.655) 2.238 13.179 ( -0.202 -1.614 1.455) 2.182 13.207 ( -0.827 0.060 -1.083) 1.365 13.220 ( -0.319 -0.584 -2.198) 2.297 13.271 ( -0.172 0.065 0.265) 0.322 13.292 ( -0.151 -0.166 -1.327) 1.346 17.265 ( -1.850 -1.131 0.009) 2.169 17.268 ( -1.768 -0.950 -0.211) 2.018 17.347 ( 0.004 0.077 -0.007) 0.077 17.350 ( -0.027 -0.100 -0.304) 0.321 17.674 ( -0.891 -0.631 3.233) 3.413 17.713 ( 0.693 0.492 1.930) 2.108 17.748 ( -0.665 -0.400 -2.691) 2.801 17.772 ( 0.368 0.243 -2.785) 2.819 17.846 ( 1.604 1.182 0.708) 2.114 17.860 ( 1.700 0.922 -0.583) 2.020 17.931 ( -0.936 -0.437 0.078) 1.036 17.946 ( -0.556 -0.624 -1.199) 1.462 18.066 ( 0.828 0.336 1.016) 1.353 18.078 ( 1.860 0.675 -0.309) 2.003 18.104 ( -0.440 0.080 1.679) 1.738 18.127 ( -0.511 0.724 0.392) 0.969 18.138 ( 0.382 -0.343 -0.808) 0.958 18.152 ( 0.158 -0.142 -1.220) 1.238 27.561 ( -0.222 -0.166 1.134) 1.168 27.572 ( -0.438 -0.210 -0.032) 0.486 27.607 ( 0.908 0.620 0.671) 1.289 27.620 ( 0.985 0.450 -0.619) 1.247 27.716 ( 0.419 0.254 1.378) 1.462 27.767 ( -1.456 -0.833 -3.507) 3.887 28.730 ( 1.008 0.585 1.834) 2.172 28.760 ( -0.073 -0.090 -1.102) 1.108 28.850 ( 4.427 2.946 1.421) 5.505 28.876 ( 4.600 2.272 -1.234) 5.277 29.276 ( -5.116 -2.933 2.853) 6.550 29.352 ( -6.021 -3.444 -4.783) 8.425 30.482 ( -1.414 -1.078 8.786) 8.965 30.549 ( -0.497 0.423 5.737) 5.774 30.643 ( 1.053 -1.845 -6.622) 6.955 30.662 ( -0.473 1.716 -5.048) 5.353 33.568 ( -0.721 -0.481 6.197) 6.258 33.602 ( -2.249 -1.236 2.989) 3.939 36.081 ( -0.570 -0.538 3.100) 3.198 36.147 ( -0.552 0.417 -3.260) 3.332 36.221 ( 4.226 1.531 3.425) 5.651 36.308 ( 3.100 2.228 -4.539) 5.931 36.472 ( -1.189 -0.749 5.606) 5.779 36.659 ( -2.972 -1.710 -11.758) 12.248 ======================= Grid point 175 (36/40) ======================= q-point: (-0.50 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.426 ( 0.000 0.000 15.488) 15.488 1.671 ( 0.000 0.000 -2.839) 2.839 1.689 ( 0.000 0.000 4.129) 4.129 1.718 ( 0.000 0.000 -3.794) 3.794 2.255 ( 0.000 -0.000 2.322) 2.322 2.257 ( -0.000 0.000 1.944) 1.944 2.452 ( 0.000 -0.000 -1.126) 1.126 2.453 ( 0.000 0.000 -1.169) 1.169 2.754 ( -0.000 0.000 7.046) 7.046 2.885 ( 0.000 -0.000 -5.421) 5.421 3.291 ( -0.000 0.000 6.024) 6.024 3.335 ( 0.000 0.000 9.572) 9.572 3.439 ( 0.000 0.000 -3.283) 3.283 3.445 ( 0.000 0.000 0.445) 0.445 3.583 ( 0.000 0.000 -4.182) 4.182 3.663 ( 0.000 0.000 -9.925) 9.925 3.761 ( 0.000 0.000 4.076) 4.076 3.777 ( -0.000 0.000 1.039) 1.039 3.796 ( 0.000 -0.000 0.248) 0.248 3.849 ( 0.000 0.000 0.552) 0.552 4.011 ( 0.000 0.000 7.505) 7.505 4.215 ( 0.000 0.000 -9.060) 9.060 4.343 ( 0.000 -0.000 4.381) 4.381 4.400 ( 0.000 0.000 7.436) 7.436 4.469 ( 0.000 0.000 -4.059) 4.059 4.559 ( 0.000 0.000 -4.212) 4.212 4.798 ( 0.000 0.000 0.602) 0.602 4.828 ( 0.000 0.000 -2.828) 2.828 4.903 ( 0.000 0.000 1.613) 1.613 4.975 ( 0.000 0.000 -3.924) 3.924 5.068 ( 0.000 -0.000 0.665) 0.665 5.082 ( -0.000 0.000 -1.155) 1.155 5.280 ( 0.000 0.000 8.651) 8.651 5.450 ( 0.000 0.000 -7.415) 7.415 5.644 ( 0.000 0.000 6.420) 6.420 5.662 ( -0.000 -0.000 -0.514) 0.514 5.759 ( 0.000 0.000 0.097) 0.097 5.904 ( 0.000 0.000 -10.088) 10.088 5.969 ( 0.000 0.000 2.058) 2.058 5.988 ( -0.000 -0.000 0.431) 0.431 6.262 ( 0.000 0.000 1.933) 1.933 6.292 ( 0.000 -0.000 -1.160) 1.160 12.854 ( 0.000 0.000 0.201) 0.201 12.857 ( 0.000 0.000 0.148) 0.148 12.914 ( 0.000 0.000 3.361) 3.361 12.961 ( 0.000 0.000 -0.961) 0.961 13.015 ( 0.000 0.000 -0.694) 0.694 13.029 ( 0.000 -0.000 -1.652) 1.652 13.162 ( -0.000 0.000 1.534) 1.534 13.166 ( 0.000 -0.000 2.200) 2.200 13.199 ( -0.000 0.000 -1.487) 1.487 13.213 ( 0.000 -0.000 -2.392) 2.392 13.270 ( 0.000 0.000 0.378) 0.378 13.290 ( 0.000 0.000 -1.297) 1.297 17.241 ( 0.000 0.000 0.042) 0.042 17.245 ( 0.000 0.000 -0.303) 0.303 17.348 ( 0.000 0.000 -0.131) 0.131 17.348 ( 0.000 0.000 -0.128) 0.128 17.663 ( 0.000 0.000 3.424) 3.424 17.722 ( 0.000 0.000 2.130) 2.130 17.740 ( 0.000 0.000 -3.536) 3.536 17.778 ( 0.000 0.000 -2.881) 2.881 17.872 ( 0.000 -0.000 0.854) 0.854 17.881 ( 0.000 0.000 -0.038) 0.038 17.922 ( 0.000 -0.000 -0.380) 0.380 17.928 ( 0.000 0.000 -0.961) 0.961 18.083 ( 0.000 0.000 1.147) 1.147 18.085 ( -0.000 -0.000 1.125) 1.125 18.117 ( -0.000 -0.000 0.304) 0.304 18.120 ( 0.000 0.000 -0.417) 0.417 18.142 ( 0.000 -0.000 -0.742) 0.742 18.146 ( 0.000 0.000 -0.740) 0.740 27.558 ( 0.000 0.000 1.047) 1.047 27.566 ( 0.000 0.000 0.293) 0.293 27.620 ( 0.000 0.000 0.815) 0.815 27.633 ( 0.000 0.000 -0.472) 0.472 27.731 ( 0.000 0.000 -0.914) 0.914 27.738 ( 0.000 0.000 -1.633) 1.633 28.750 ( 0.000 0.000 0.375) 0.375 28.752 ( -0.000 -0.000 0.374) 0.374 28.921 ( 0.000 0.000 1.740) 1.740 28.950 ( 0.000 0.000 -1.227) 1.227 29.201 ( 0.000 0.000 1.509) 1.509 29.253 ( 0.000 0.000 -3.610) 3.610 30.463 ( 0.000 0.000 9.644) 9.644 30.547 ( 0.000 0.000 5.813) 5.813 30.643 ( 0.000 0.000 -7.293) 7.293 30.668 ( 0.000 0.000 -5.236) 5.236 33.553 ( 0.000 0.000 6.455) 6.455 33.578 ( 0.000 0.000 3.653) 3.653 36.072 ( 0.000 0.000 3.394) 3.394 36.143 ( 0.000 0.000 -3.592) 3.592 36.304 ( 0.000 0.000 1.451) 1.451 36.314 ( 0.000 0.000 4.209) 4.209 36.474 ( 0.000 0.000 -1.949) 1.949 36.606 ( 0.000 0.000 -11.457) 11.457 ======================= Grid point 180 (37/40) ======================= q-point: ( 0.17 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( -2.955 -4.637 10.381) 11.748 1.600 ( -0.574 -2.588 7.079) 7.559 1.693 ( -1.361 -1.824 0.513) 2.333 1.782 ( -0.329 0.575 -3.287) 3.353 2.245 ( -0.039 -2.385 4.123) 4.764 2.320 ( -1.568 -1.643 -2.249) 3.197 2.422 ( 3.466 2.493 3.667) 5.628 2.513 ( -1.734 6.944 -2.410) 7.553 2.604 ( 4.635 1.631 7.909) 9.311 2.823 ( 0.804 2.098 -9.341) 9.607 3.249 ( 3.730 2.913 10.927) 11.908 3.258 ( 1.106 5.059 6.162) 8.049 3.350 ( -0.578 0.743 -1.039) 1.402 3.485 ( 3.181 1.883 -3.786) 5.291 3.524 ( 0.244 3.033 1.609) 3.442 3.565 ( 4.052 4.143 2.358) 6.257 3.713 ( -0.536 -1.792 -1.376) 2.322 3.744 ( -2.998 0.578 -3.779) 4.859 3.804 ( -0.269 0.351 2.629) 2.666 3.861 ( 1.452 0.383 -5.297) 5.506 4.099 ( -1.634 -1.725 4.402) 5.002 4.219 ( 0.069 -4.522 -4.501) 6.381 4.388 ( 0.225 -1.212 3.042) 3.283 4.423 ( -1.288 1.592 -1.739) 2.687 4.534 ( 0.900 -0.052 -3.049) 3.180 4.592 ( -0.013 1.807 -3.700) 4.117 4.759 ( 0.196 1.619 1.881) 2.490 4.777 ( -0.618 -1.872 0.708) 2.095 4.934 ( -2.364 -3.039 2.592) 4.641 5.030 ( -3.310 -6.092 -5.872) 9.086 5.164 ( -1.348 -2.459 3.064) 4.154 5.227 ( -1.831 -5.409 -2.913) 6.411 5.313 ( -1.748 -2.495 6.717) 7.375 5.424 ( -0.418 -3.621 -2.119) 4.216 5.545 ( -0.361 4.346 -1.394) 4.579 5.579 ( 3.049 4.796 -4.871) 7.485 5.849 ( -1.888 -3.465 8.580) 9.444 5.933 ( 1.068 0.607 5.661) 5.793 6.001 ( -1.130 -1.423 -2.467) 3.064 6.040 ( -1.751 -3.334 -7.373) 8.279 6.208 ( 1.557 3.139 0.568) 3.550 6.251 ( 1.598 2.568 -3.024) 4.277 12.862 ( -0.293 -0.486 0.368) 0.677 12.866 ( -0.291 -0.578 0.202) 0.678 12.905 ( 0.045 0.247 2.899) 2.910 12.950 ( 0.508 0.616 -1.396) 1.608 12.989 ( 0.653 2.051 -0.468) 2.203 12.995 ( 1.438 1.708 -1.101) 2.489 13.169 ( -0.886 -1.761 1.484) 2.468 13.192 ( -0.552 -0.271 0.657) 0.900 13.213 ( 0.155 -1.033 -1.127) 1.536 13.224 ( -0.560 0.034 -0.963) 1.115 13.271 ( 0.052 -0.173 0.127) 0.221 13.293 ( -0.242 -0.311 -1.435) 1.488 17.276 ( -1.316 -2.247 0.167) 2.610 17.282 ( -1.160 -2.054 -0.436) 2.399 17.345 ( 0.016 -0.057 0.142) 0.154 17.350 ( -0.097 -0.069 -0.397) 0.414 17.688 ( -0.686 -0.788 2.915) 3.096 17.703 ( 0.540 0.577 2.303) 2.435 17.753 ( -0.435 -0.707 -2.288) 2.434 17.766 ( 0.103 0.109 -2.905) 2.909 17.838 ( 1.343 1.939 0.477) 2.406 17.849 ( 1.097 2.027 -0.634) 2.391 17.935 ( -0.545 -1.022 0.179) 1.172 17.951 ( -0.286 -0.153 -1.268) 1.309 18.062 ( 0.407 0.791 0.605) 1.076 18.065 ( 0.801 1.822 0.347) 2.021 18.109 ( -0.036 -0.085 1.472) 1.475 18.119 ( 0.245 -0.697 0.296) 0.796 18.141 ( -0.117 0.045 -0.661) 0.672 18.150 ( 0.093 0.511 -1.308) 1.408 27.560 ( -0.277 -0.440 1.110) 1.226 27.572 ( -0.329 -0.604 -0.155) 0.705 27.603 ( 0.778 1.191 0.629) 1.556 27.617 ( 0.678 1.350 -0.725) 1.676 27.712 ( 0.117 0.186 2.134) 2.145 27.776 ( -0.832 -1.450 -4.022) 4.356 28.733 ( 1.073 1.798 2.159) 3.008 28.766 ( 0.361 0.996 -0.910) 1.396 28.817 ( 2.969 3.764 0.662) 4.839 28.835 ( 1.254 3.284 -0.996) 3.653 29.308 ( -3.107 -5.410 3.085) 6.960 29.390 ( -3.451 -6.012 -5.141) 8.631 30.499 ( -1.074 -1.209 8.829) 8.975 30.546 ( 0.413 -0.703 4.732) 4.802 30.627 ( -1.411 -0.634 -3.398) 3.734 30.676 ( 1.332 1.284 -7.318) 7.548 33.573 ( -0.373 -0.578 6.353) 6.390 33.616 ( -1.701 -3.012 2.287) 4.146 36.090 ( -0.563 -0.362 2.521) 2.609 36.131 ( 0.218 -1.032 -0.735) 1.286 36.209 ( 1.575 4.102 1.520) 4.649 36.286 ( 3.039 4.634 -5.898) 8.093 36.479 ( -1.221 -2.056 7.389) 7.767 36.677 ( -1.648 -2.860 -11.904) 12.353 ======================= Grid point 181 (38/40) ======================= q-point: ( 0.33 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( -3.312 -1.206 14.196) 14.627 1.596 ( 2.540 -2.946 2.932) 4.871 1.668 ( 0.973 -2.859 0.851) 3.137 1.742 ( -2.183 -0.702 -7.816) 8.145 2.227 ( -0.043 -0.971 5.863) 5.943 2.288 ( -0.614 -1.804 2.110) 2.843 2.481 ( -0.854 3.866 3.623) 5.367 2.543 ( -2.653 8.933 -0.951) 9.367 2.735 ( 4.147 1.250 0.498) 4.360 2.843 ( 1.630 -2.006 -6.214) 6.730 3.320 ( 0.080 4.906 4.616) 6.737 3.359 ( -0.393 2.885 8.721) 9.194 3.384 ( 4.455 3.983 2.379) 6.433 3.514 ( -1.919 -0.294 -2.185) 2.923 3.571 ( 1.802 -0.654 -2.603) 3.233 3.676 ( 0.376 -2.920 -0.789) 3.048 3.694 ( 3.900 1.860 -2.875) 5.190 3.703 ( 0.538 0.440 -0.867) 1.112 3.786 ( -0.032 -2.140 5.378) 5.788 3.860 ( -1.134 -0.319 -6.073) 6.186 4.045 ( -1.763 -0.533 7.014) 7.252 4.175 ( 0.290 -6.439 -3.205) 7.198 4.385 ( 0.348 0.783 2.156) 2.320 4.412 ( -3.091 1.678 1.811) 3.956 4.475 ( -1.150 -2.276 -3.634) 4.439 4.554 ( -1.415 -2.333 -5.252) 5.919 4.782 ( 1.499 1.687 2.504) 3.371 4.818 ( 0.674 -0.150 -0.891) 1.127 4.911 ( 0.584 3.071 0.662) 3.195 4.973 ( 0.204 -0.278 -4.141) 4.155 5.094 ( -2.717 -1.429 1.589) 3.457 5.127 ( -3.825 -2.641 -1.872) 5.011 5.280 ( -0.225 -0.662 7.298) 7.332 5.392 ( 1.549 -4.689 -2.106) 5.369 5.613 ( 2.345 4.589 2.399) 5.685 5.677 ( 2.189 2.178 -3.692) 4.813 5.779 ( -2.403 -1.366 3.059) 4.123 5.919 ( -2.376 -2.249 -8.219) 8.846 5.966 ( 0.758 -0.076 1.942) 2.086 5.996 ( -1.268 -0.973 -0.219) 1.613 6.256 ( 0.954 1.032 1.561) 2.100 6.285 ( 0.627 0.305 -1.264) 1.443 12.855 ( -0.122 -0.094 0.192) 0.246 12.858 ( -0.149 -0.181 0.060) 0.242 12.909 ( 0.223 -0.097 3.506) 3.515 12.963 ( 0.194 0.427 -1.577) 1.645 13.020 ( 0.368 1.641 -0.167) 1.690 13.032 ( 0.674 1.201 -1.249) 1.860 13.136 ( -0.205 -2.114 1.328) 2.505 13.176 ( -0.005 -1.257 -1.913) 2.289 13.200 ( -0.945 0.632 1.192) 1.647 13.225 ( 0.036 0.304 -0.116) 0.327 13.270 ( -0.091 -0.068 -0.484) 0.497 13.286 ( 0.031 -0.357 -1.434) 1.478 17.239 ( -0.537 -1.050 0.236) 1.203 17.249 ( -0.629 -0.799 -0.629) 1.196 17.346 ( 0.134 -0.095 0.059) 0.174 17.347 ( -0.063 -0.104 -0.175) 0.213 17.673 ( -0.652 0.503 3.195) 3.300 17.712 ( 0.538 -0.751 2.510) 2.674 17.744 ( -0.313 0.378 -3.474) 3.509 17.771 ( 0.400 -0.381 -3.087) 3.136 17.878 ( 0.711 1.450 0.505) 1.692 17.882 ( 0.396 0.975 -0.032) 1.053 17.918 ( -0.128 -0.713 0.189) 0.748 17.935 ( -0.744 -0.230 -1.287) 1.505 18.079 ( 0.479 0.920 1.242) 1.618 18.088 ( 0.113 0.506 0.578) 0.777 18.112 ( 0.003 0.216 1.481) 1.497 18.125 ( 0.843 -0.317 -0.069) 0.903 18.139 ( 0.184 -0.093 -0.923) 0.945 18.144 ( -0.745 -0.451 -1.546) 1.774 27.554 ( 0.044 -0.344 1.040) 1.096 27.561 ( -0.075 -0.646 0.243) 0.694 27.627 ( 0.248 1.065 0.828) 1.372 27.642 ( 0.158 1.439 -0.682) 1.600 27.719 ( 0.655 0.018 0.029) 0.656 27.744 ( -0.969 -1.299 -2.303) 2.816 28.769 ( -0.207 3.063 0.939) 3.210 28.781 ( -0.889 2.009 -0.068) 2.198 28.893 ( 2.318 0.472 0.871) 2.520 28.906 ( 3.609 0.252 -0.511) 3.654 29.206 ( -1.931 -2.838 1.686) 3.824 29.263 ( -3.152 -4.529 -3.926) 6.772 30.476 ( -0.845 0.460 10.529) 10.573 30.551 ( 0.059 -0.020 4.871) 4.871 30.601 ( 0.507 -1.865 -2.982) 3.554 30.704 ( -0.335 1.860 -9.365) 9.554 33.556 ( -0.706 -0.512 5.838) 5.903 33.572 ( -0.195 -1.431 4.225) 4.464 36.079 ( -0.508 0.325 2.724) 2.789 36.124 ( 0.573 -1.752 -1.476) 2.362 36.291 ( 2.259 4.059 4.218) 6.275 36.365 ( -1.398 2.957 -2.859) 4.345 36.446 ( 1.489 -1.727 1.198) 2.576 36.609 ( -1.772 -2.760 -11.710) 12.161 ======================= Grid point 182 (39/40) ======================= q-point: (-0.50 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 2.619 2.215 13.136) 13.576 1.602 ( 0.851 -3.787 7.925) 8.825 1.653 ( 2.158 -1.389 -4.822) 5.462 1.757 ( 2.301 0.720 -5.730) 6.216 2.225 ( 0.389 -0.272 4.511) 4.535 2.275 ( 1.111 -0.015 1.920) 2.219 2.475 ( -3.527 3.006 4.971) 6.796 2.587 ( -3.611 8.427 -3.748) 9.905 2.694 ( -4.296 -5.500 4.696) 8.412 2.858 ( 0.884 -2.319 -8.155) 8.525 3.313 ( -4.700 2.333 8.501) 9.990 3.361 ( -2.691 0.432 9.637) 10.015 3.409 ( -5.706 -1.069 -1.155) 5.919 3.476 ( 1.689 1.912 -3.408) 4.257 3.571 ( 0.179 -1.806 -5.679) 5.962 3.633 ( -3.688 0.300 -0.310) 3.713 3.722 ( 1.816 -3.352 1.530) 4.108 3.754 ( 1.750 -1.717 -0.755) 2.565 3.800 ( 1.622 -2.511 6.071) 6.767 3.853 ( 0.104 1.802 -7.104) 7.329 4.039 ( 1.341 2.101 4.656) 5.281 4.138 ( 2.958 -2.375 -1.459) 4.065 4.382 ( -0.949 0.449 3.834) 3.975 4.435 ( 1.323 2.800 -3.378) 4.583 4.465 ( 2.369 -0.619 -2.156) 3.263 4.566 ( 3.362 -0.141 -3.955) 5.193 4.795 ( -1.890 -1.166 2.738) 3.526 4.808 ( -0.581 0.031 -0.314) 0.661 4.929 ( -1.958 0.443 -0.249) 2.023 4.966 ( -0.345 -0.154 -3.613) 3.633 5.093 ( 2.183 1.434 0.335) 2.633 5.106 ( 3.582 2.718 -0.601) 4.536 5.282 ( 0.784 -0.117 7.258) 7.302 5.387 ( 2.520 -3.228 -1.600) 4.397 5.645 ( -3.936 -1.411 -1.579) 4.469 5.671 ( -2.619 -0.597 -2.702) 3.810 5.764 ( 2.154 2.469 5.549) 6.444 5.927 ( 3.484 0.612 -8.696) 9.388 5.957 ( -0.660 -0.426 2.765) 2.875 5.997 ( 1.235 0.542 -0.988) 1.672 6.256 ( -1.292 -0.315 1.752) 2.199 6.286 ( -0.598 -0.402 -1.332) 1.515 12.855 ( 0.147 0.059 0.171) 0.233 12.857 ( 0.208 0.043 0.098) 0.234 12.909 ( 0.045 -0.272 3.496) 3.507 12.962 ( -0.572 0.094 -1.370) 1.488 13.024 ( -1.294 0.531 -0.754) 1.589 13.030 ( -1.650 -0.034 -1.011) 1.935 13.134 ( 1.850 -0.820 1.627) 2.596 13.179 ( 1.441 -0.880 -2.356) 2.898 13.198 ( -0.387 1.284 1.615) 2.100 13.226 ( -0.159 0.155 -0.468) 0.518 13.268 ( -0.006 0.056 -0.219) 0.226 13.287 ( 0.343 -0.207 -1.492) 1.545 17.240 ( 1.196 -0.070 0.211) 1.216 17.248 ( 0.983 0.157 -0.601) 1.162 17.345 ( -0.007 -0.116 0.076) 0.139 17.348 ( 0.151 -0.047 -0.194) 0.250 17.674 ( -0.028 0.837 3.180) 3.289 17.711 ( 0.299 -0.860 2.526) 2.685 17.745 ( -0.137 0.472 -3.439) 3.474 17.770 ( 0.099 -0.552 -3.123) 3.173 17.872 ( -1.532 0.262 0.632) 1.678 17.885 ( -1.331 0.039 -0.580) 1.453 17.917 ( 0.750 -0.064 0.699) 1.027 17.939 ( 0.720 0.300 -1.358) 1.566 18.081 ( -0.946 -0.030 1.554) 1.819 18.097 ( 0.324 0.314 1.462) 1.530 18.105 ( -0.856 -0.291 -0.354) 0.971 18.116 ( -0.669 -0.197 -0.157) 0.715 18.138 ( 0.443 -0.212 -0.660) 0.823 18.151 ( 0.577 0.051 -1.103) 1.246 27.554 ( 0.296 -0.230 0.994) 1.063 27.561 ( 0.570 -0.235 0.288) 0.680 27.626 ( -1.097 0.341 0.890) 1.454 27.642 ( -1.255 0.550 -0.763) 1.569 27.719 ( -0.349 -0.557 0.051) 0.659 27.744 ( 1.603 0.193 -2.305) 2.814 28.769 ( -2.478 1.600 1.005) 3.117 28.782 ( -1.343 1.950 -0.342) 2.392 28.886 ( -1.912 -2.201 1.726) 3.388 28.914 ( -1.673 -2.659 -1.169) 3.352 29.206 ( 3.397 0.258 1.664) 3.791 29.262 ( 5.486 0.490 -3.901) 6.749 30.479 ( 0.219 0.968 10.910) 10.955 30.543 ( -0.453 -0.072 3.815) 3.843 30.610 ( 1.970 -1.566 -2.205) 3.346 30.701 ( -1.795 1.415 -9.458) 9.730 33.558 ( 0.855 0.431 5.650) 5.731 33.570 ( 1.279 -0.623 4.407) 4.631 36.081 ( 0.117 0.653 2.533) 2.618 36.120 ( 0.891 -1.347 -0.943) 1.870 36.298 ( -4.423 -0.443 3.546) 5.686 36.356 ( -1.849 3.012 -2.089) 4.105 36.449 ( 0.710 -2.043 0.763) 2.293 36.609 ( 3.277 0.161 -11.716) 12.166 ======================= Grid point 187 (40/40) ======================= q-point: ( 0.33 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( -0.000 -0.000 13.613) 13.613 1.601 ( -1.090 -2.179 2.661) 3.608 1.601 ( 1.090 2.179 2.661) 3.608 1.727 ( -0.000 -0.000 -12.612) 12.612 2.240 ( -0.820 -1.641 6.896) 7.136 2.240 ( 0.820 1.641 6.896) 7.136 2.534 ( -0.000 0.000 7.364) 7.364 2.705 ( -0.000 -0.000 -8.261) 8.261 2.758 ( -2.483 -4.966 -2.484) 6.082 2.758 ( 2.483 4.966 -2.484) 6.082 3.402 ( -0.000 -0.000 10.874) 10.874 3.442 ( -0.903 -1.806 -4.995) 5.388 3.442 ( 0.903 1.806 -4.995) 5.388 3.451 ( -0.000 -0.000 15.582) 15.582 3.554 ( -0.000 -0.000 -4.613) 4.613 3.644 ( -0.570 -1.140 -2.816) 3.091 3.644 ( 0.570 1.140 -2.816) 3.091 3.757 ( -0.280 -0.560 8.007) 8.032 3.757 ( 0.280 0.560 8.007) 8.032 3.857 ( -0.000 -0.000 -17.694) 17.694 4.068 ( -1.302 -2.604 4.822) 5.632 4.068 ( 1.302 2.604 4.822) 5.632 4.401 ( -0.000 0.000 5.060) 5.060 4.434 ( -0.716 -1.432 -6.189) 6.393 4.434 ( 0.716 1.432 -6.189) 6.393 4.527 ( -0.000 -0.000 -6.364) 6.364 4.808 ( -0.171 -0.341 2.963) 2.987 4.808 ( 0.171 0.341 2.963) 2.987 4.973 ( -0.521 -1.042 -2.116) 2.416 4.973 ( 0.521 1.042 -2.116) 2.416 5.083 ( -0.356 -0.711 0.027) 0.796 5.083 ( 0.356 0.711 0.027) 0.796 5.269 ( -0.000 -0.000 6.986) 6.986 5.341 ( -0.000 -0.000 1.383) 1.383 5.679 ( -0.630 -1.260 -0.475) 1.487 5.679 ( 0.630 1.260 -0.475) 1.487 5.765 ( -0.000 -0.000 0.536) 0.536 5.898 ( -0.000 -0.000 -10.676) 10.676 5.973 ( -0.442 -0.883 1.815) 2.067 5.973 ( 0.442 0.883 1.815) 2.067 6.277 ( -0.420 -0.840 0.220) 0.965 6.277 ( 0.420 0.840 0.220) 0.965 12.855 ( -0.029 -0.059 0.056) 0.086 12.855 ( 0.029 0.059 0.056) 0.086 12.907 ( -0.000 -0.000 3.823) 3.823 12.969 ( -0.000 -0.000 -1.885) 1.885 13.047 ( -0.146 -0.291 -0.434) 0.543 13.047 ( 0.146 0.291 -0.434) 0.543 13.107 ( -0.000 -0.000 1.173) 1.173 13.156 ( -0.000 -0.000 -3.150) 3.150 13.218 ( -0.373 -0.745 1.592) 1.797 13.218 ( 0.373 0.745 1.592) 1.797 13.276 ( -0.267 -0.533 -1.511) 1.624 13.276 ( 0.267 0.533 -1.511) 1.624 17.228 ( -0.000 -0.000 0.282) 0.282 17.240 ( -0.000 -0.000 -0.839) 0.839 17.345 ( -0.031 -0.061 0.018) 0.071 17.345 ( 0.031 0.061 0.018) 0.071 17.691 ( -0.468 -0.937 2.742) 2.935 17.691 ( 0.468 0.937 2.742) 2.935 17.758 ( -0.331 -0.662 -3.301) 3.383 17.758 ( 0.331 0.662 -3.301) 3.383 17.896 ( -0.116 -0.232 -0.235) 0.350 17.896 ( 0.116 0.232 -0.235) 0.350 17.905 ( 0.000 -0.000 1.339) 1.339 17.933 ( -0.000 -0.000 -1.342) 1.342 18.091 ( -0.000 -0.000 1.857) 1.857 18.104 ( -0.305 -0.610 1.698) 1.830 18.104 ( 0.305 0.610 1.698) 1.830 18.128 ( -0.000 0.000 -1.832) 1.832 18.134 ( -0.313 -0.625 -1.305) 1.480 18.134 ( 0.313 0.625 -1.305) 1.480 27.552 ( -0.088 -0.176 0.663) 0.691 27.552 ( 0.088 0.176 0.663) 0.691 27.640 ( -0.000 -0.000 1.122) 1.122 27.662 ( -0.000 -0.000 -1.093) 1.093 27.722 ( -0.232 -0.464 -1.063) 1.183 27.722 ( 0.232 0.464 -1.063) 1.183 28.818 ( -0.000 -0.000 0.698) 0.698 28.825 ( -0.000 -0.000 -0.319) 0.319 28.885 ( -0.392 -0.785 0.785) 1.177 28.885 ( 0.392 0.785 0.785) 1.177 29.192 ( -0.739 -1.477 -1.535) 2.255 29.192 ( 0.739 1.477 -1.535) 2.255 30.485 ( -0.000 -0.000 12.899) 12.899 30.565 ( -0.708 -1.415 0.786) 1.767 30.565 ( 0.708 1.415 0.786) 1.767 30.726 ( -0.000 -0.000 -11.243) 11.243 33.553 ( -0.110 -0.220 5.200) 5.206 33.553 ( 0.110 0.220 5.200) 5.206 36.093 ( -0.459 -0.919 1.053) 1.471 36.093 ( 0.459 0.919 1.053) 1.471 36.347 ( -0.000 -0.000 9.893) 9.893 36.411 ( -0.672 -1.344 -3.795) 4.082 36.411 ( 0.672 1.344 -3.795) 4.082 36.570 ( -0.000 -0.000 -12.484) 12.484 =================== 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 3/31104 10.0 24.034 24.034 32.090 0.000 0.000 -0.000 3/31104 20.0 5.705 5.705 12.582 0.000 0.000 -0.000 3/31104 30.0 2.809 2.809 6.941 0.000 0.000 -0.000 3/31104 40.0 1.780 1.780 4.677 0.000 0.000 -0.000 3/31104 50.0 1.295 1.295 3.525 0.000 0.000 -0.000 3/31104 60.0 1.024 1.024 2.842 0.000 0.000 -0.000 3/31104 70.0 0.854 0.854 2.392 0.000 0.000 -0.000 3/31104 80.0 0.736 0.736 2.074 0.000 0.000 -0.000 3/31104 90.0 0.650 0.650 1.835 0.000 0.000 -0.000 3/31104 100.0 0.583 0.583 1.649 0.000 0.000 -0.000 3/31104 110.0 0.530 0.530 1.500 0.000 0.000 -0.000 3/31104 120.0 0.486 0.486 1.377 0.000 0.000 -0.000 3/31104 130.0 0.450 0.450 1.273 0.000 0.000 -0.000 3/31104 140.0 0.419 0.419 1.185 0.000 0.000 -0.000 3/31104 150.0 0.392 0.392 1.109 0.000 0.000 -0.000 3/31104 160.0 0.368 0.368 1.043 0.000 0.000 -0.000 3/31104 170.0 0.348 0.348 0.985 0.000 0.000 -0.000 3/31104 180.0 0.329 0.329 0.934 0.000 0.000 -0.000 3/31104 190.0 0.313 0.313 0.888 0.000 0.000 -0.000 3/31104 200.0 0.298 0.298 0.847 0.000 0.000 -0.000 3/31104 210.0 0.285 0.285 0.810 0.000 0.000 -0.000 3/31104 220.0 0.273 0.273 0.777 0.000 0.000 -0.000 3/31104 230.0 0.263 0.263 0.746 0.000 0.000 -0.000 3/31104 240.0 0.253 0.253 0.719 0.000 0.000 -0.000 3/31104 250.0 0.244 0.244 0.694 0.000 0.000 -0.000 3/31104 260.0 0.235 0.235 0.671 0.000 0.000 -0.000 3/31104 270.0 0.228 0.228 0.650 0.000 0.000 -0.000 3/31104 280.0 0.220 0.220 0.630 0.000 0.000 -0.000 3/31104 290.0 0.214 0.214 0.612 0.000 0.000 -0.000 3/31104 300.0 0.208 0.208 0.595 0.000 0.000 -0.000 3/31104 310.0 0.202 0.202 0.580 0.000 0.000 -0.000 3/31104 320.0 0.196 0.196 0.565 0.000 0.000 -0.000 3/31104 330.0 0.191 0.191 0.551 0.000 0.000 -0.000 3/31104 340.0 0.187 0.187 0.539 0.000 0.000 -0.000 3/31104 350.0 0.182 0.182 0.527 0.000 0.000 -0.000 3/31104 360.0 0.178 0.178 0.515 0.000 0.000 -0.000 3/31104 370.0 0.174 0.174 0.505 0.000 0.000 -0.000 3/31104 380.0 0.170 0.170 0.495 0.000 0.000 -0.000 3/31104 390.0 0.167 0.167 0.485 0.000 0.000 -0.000 3/31104 400.0 0.163 0.163 0.476 0.000 0.000 -0.000 3/31104 410.0 0.160 0.160 0.467 0.000 0.000 -0.000 3/31104 420.0 0.157 0.157 0.459 0.000 0.000 -0.000 3/31104 430.0 0.154 0.154 0.451 0.000 0.000 -0.000 3/31104 440.0 0.151 0.151 0.443 0.000 0.000 -0.000 3/31104 450.0 0.148 0.148 0.436 0.000 0.000 -0.000 3/31104 460.0 0.146 0.146 0.429 0.000 0.000 -0.000 3/31104 470.0 0.143 0.143 0.422 0.000 0.000 -0.000 3/31104 480.0 0.141 0.141 0.416 0.000 0.000 -0.000 3/31104 490.0 0.138 0.138 0.410 0.000 0.000 -0.000 3/31104 500.0 0.136 0.136 0.404 0.000 0.000 -0.000 3/31104 510.0 0.134 0.134 0.398 0.000 0.000 -0.000 3/31104 520.0 0.132 0.132 0.392 0.000 0.000 -0.000 3/31104 530.0 0.130 0.130 0.387 0.000 0.000 -0.000 3/31104 540.0 0.128 0.128 0.381 0.000 0.000 -0.000 3/31104 550.0 0.126 0.126 0.376 0.000 0.000 -0.000 3/31104 560.0 0.124 0.124 0.371 0.000 0.000 -0.000 3/31104 570.0 0.122 0.122 0.366 0.000 0.000 -0.000 3/31104 580.0 0.120 0.120 0.362 0.000 0.000 -0.000 3/31104 590.0 0.119 0.119 0.357 0.000 0.000 -0.000 3/31104 600.0 0.117 0.117 0.353 0.000 0.000 -0.000 3/31104 610.0 0.115 0.115 0.348 0.000 0.000 -0.000 3/31104 620.0 0.114 0.114 0.344 0.000 0.000 -0.000 3/31104 630.0 0.112 0.112 0.340 0.000 0.000 -0.000 3/31104 640.0 0.111 0.111 0.336 0.000 0.000 -0.000 3/31104 650.0 0.110 0.110 0.332 0.000 0.000 -0.000 3/31104 660.0 0.108 0.108 0.328 0.000 0.000 -0.000 3/31104 670.0 0.107 0.107 0.325 0.000 0.000 -0.000 3/31104 680.0 0.106 0.106 0.321 0.000 0.000 -0.000 3/31104 690.0 0.104 0.104 0.317 0.000 0.000 -0.000 3/31104 700.0 0.103 0.103 0.314 0.000 0.000 -0.000 3/31104 710.0 0.102 0.102 0.310 0.000 0.000 -0.000 3/31104 720.0 0.101 0.101 0.307 0.000 0.000 -0.000 3/31104 730.0 0.099 0.099 0.304 0.000 0.000 -0.000 3/31104 740.0 0.098 0.098 0.301 0.000 0.000 -0.000 3/31104 750.0 0.097 0.097 0.298 0.000 0.000 -0.000 3/31104 760.0 0.096 0.096 0.295 0.000 0.000 -0.000 3/31104 770.0 0.095 0.095 0.292 0.000 0.000 -0.000 3/31104 780.0 0.094 0.094 0.289 0.000 0.000 -0.000 3/31104 790.0 0.093 0.093 0.286 0.000 0.000 -0.000 3/31104 800.0 0.092 0.092 0.283 0.000 0.000 -0.000 3/31104 810.0 0.091 0.091 0.280 0.000 0.000 -0.000 3/31104 820.0 0.090 0.090 0.277 0.000 0.000 -0.000 3/31104 830.0 0.089 0.089 0.275 0.000 0.000 -0.000 3/31104 840.0 0.088 0.088 0.272 0.000 0.000 -0.000 3/31104 850.0 0.087 0.087 0.270 0.000 0.000 -0.000 3/31104 860.0 0.086 0.086 0.267 0.000 0.000 -0.000 3/31104 870.0 0.086 0.086 0.265 0.000 0.000 -0.000 3/31104 880.0 0.085 0.085 0.262 0.000 0.000 -0.000 3/31104 890.0 0.084 0.084 0.260 0.000 0.000 -0.000 3/31104 900.0 0.083 0.083 0.257 0.000 0.000 -0.000 3/31104 910.0 0.082 0.082 0.255 0.000 0.000 -0.000 3/31104 920.0 0.082 0.082 0.253 0.000 0.000 -0.000 3/31104 930.0 0.081 0.081 0.251 0.000 0.000 -0.000 3/31104 940.0 0.080 0.080 0.248 0.000 0.000 -0.000 3/31104 950.0 0.079 0.079 0.246 0.000 0.000 -0.000 3/31104 960.0 0.079 0.079 0.244 0.000 0.000 -0.000 3/31104 970.0 0.078 0.078 0.242 0.000 0.000 -0.000 3/31104 980.0 0.077 0.077 0.240 0.000 0.000 -0.000 3/31104 990.0 0.076 0.076 0.238 0.000 0.000 -0.000 3/31104 1000.0 0.076 0.076 0.236 0.000 0.000 -0.000 3/31104 Thermal conductivity related properties were written into "kappa-m669.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 00:48:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|