----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:57:34]------------------------- 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 9.338246532308549 0.000000000000000 0.000000000000000 b -4.669123266154275 8.087158723781144 0.000000000000000 c 0.000000000000000 0.000000000000000 5.805280300000000 Atomic positions (fractional): *1 O 0.19492668235443 0.98280448741813 0.75000000000000 15.999 2 O 0.21212219493631 0.19492668235443 0.25000000000000 15.999 3 O 0.98280448741813 0.78787780506369 0.25000000000000 15.999 4 O 0.01719551258187 0.21212219493631 0.75000000000000 15.999 5 O 0.78787780506369 0.80507331764557 0.75000000000000 15.999 6 O 0.80507331764557 0.01719551258187 0.25000000000000 15.999 *7 O 0.74301225030223 0.19894210081582 0.04743600582662 15.999 8 O 0.54407014948641 0.74301225030223 0.54743600582662 15.999 *9 O 0.52943427759812 0.97246428419379 0.25000000000000 15.999 10 O 0.55696999340433 0.52943427759812 0.75000000000000 15.999 11 O 0.97246428419379 0.44303000659567 0.75000000000000 15.999 12 O 0.02753571580621 0.55696999340433 0.25000000000000 15.999 13 O 0.44303000659567 0.47056572240188 0.25000000000000 15.999 14 O 0.47056572240188 0.02753571580621 0.75000000000000 15.999 15 O 0.74301225030223 0.19894210081582 0.45256399417338 15.999 16 O 0.54407014948641 0.74301225030223 0.95256399417338 15.999 17 O 0.19894210081582 0.45592985051359 0.95256399417338 15.999 18 O 0.80105789918418 0.54407014948641 0.45256399417338 15.999 19 O 0.45592985051359 0.25698774969777 0.45256399417338 15.999 20 O 0.25698774969777 0.80105789918418 0.95256399417338 15.999 21 O 0.25698774969777 0.80105789918418 0.54743600582662 15.999 22 O 0.45592985051359 0.25698774969777 0.04743600582662 15.999 23 O 0.80105789918418 0.54407014948641 0.04743600582662 15.999 24 O 0.19894210081582 0.45592985051359 0.54743600582662 15.999 *25 Cl 0.29341281805468 0.90719115161640 0.75000000000000 35.453 26 Cl 0.38622166643828 0.29341281805468 0.25000000000000 35.453 27 Cl 0.90719115161640 0.61377833356172 0.25000000000000 35.453 28 Cl 0.09280884838360 0.38622166643828 0.75000000000000 35.453 29 Cl 0.61377833356172 0.70658718194532 0.75000000000000 35.453 30 Cl 0.70658718194532 0.09280884838360 0.25000000000000 35.453 *31 Nd 0.66666666666667 0.33333333333333 0.75000000000000 144.242 32 Nd 0.33333333333333 0.66666666666667 0.25000000000000 144.242 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.338246532308549 0.000000000000000 0.000000000000000 b -4.669123266154275 8.087158723781144 0.000000000000000 c 0.000000000000000 0.000000000000000 5.805280300000000 Atomic positions (fractional): *1 O 0.19492668235443 0.98280448741813 0.75000000000000 15.999 > 1 2 O 0.21212219493631 0.19492668235443 0.25000000000000 15.999 > 2 3 O 0.98280448741813 0.78787780506369 0.25000000000000 15.999 > 3 4 O 0.01719551258187 0.21212219493631 0.75000000000000 15.999 > 4 5 O 0.78787780506369 0.80507331764557 0.75000000000000 15.999 > 5 6 O 0.80507331764557 0.01719551258187 0.25000000000000 15.999 > 6 *7 O 0.74301225030223 0.19894210081582 0.04743600582662 15.999 > 7 8 O 0.54407014948641 0.74301225030223 0.54743600582662 15.999 > 8 *9 O 0.52943427759812 0.97246428419379 0.25000000000000 15.999 > 9 10 O 0.55696999340433 0.52943427759812 0.75000000000000 15.999 > 10 11 O 0.97246428419379 0.44303000659567 0.75000000000000 15.999 > 11 12 O 0.02753571580621 0.55696999340433 0.25000000000000 15.999 > 12 13 O 0.44303000659567 0.47056572240188 0.25000000000000 15.999 > 13 14 O 0.47056572240188 0.02753571580621 0.75000000000000 15.999 > 14 15 O 0.74301225030223 0.19894210081582 0.45256399417338 15.999 > 15 16 O 0.54407014948641 0.74301225030223 0.95256399417338 15.999 > 16 17 O 0.19894210081582 0.45592985051359 0.95256399417338 15.999 > 17 18 O 0.80105789918418 0.54407014948641 0.45256399417338 15.999 > 18 19 O 0.45592985051359 0.25698774969777 0.45256399417338 15.999 > 19 20 O 0.25698774969777 0.80105789918418 0.95256399417338 15.999 > 20 21 O 0.25698774969777 0.80105789918418 0.54743600582662 15.999 > 21 22 O 0.45592985051359 0.25698774969777 0.04743600582662 15.999 > 22 23 O 0.80105789918418 0.54407014948641 0.04743600582662 15.999 > 23 24 O 0.19894210081582 0.45592985051359 0.54743600582662 15.999 > 24 *25 Cl 0.29341281805468 0.90719115161640 0.75000000000000 35.453 > 25 26 Cl 0.38622166643828 0.29341281805468 0.25000000000000 35.453 > 26 27 Cl 0.90719115161640 0.61377833356172 0.25000000000000 35.453 > 27 28 Cl 0.09280884838360 0.38622166643828 0.75000000000000 35.453 > 28 29 Cl 0.61377833356172 0.70658718194532 0.75000000000000 35.453 > 29 30 Cl 0.70658718194532 0.09280884838360 0.25000000000000 35.453 > 30 *31 Nd 0.66666666666667 0.33333333333333 0.75000000000000 144.242 > 31 32 Nd 0.33333333333333 0.66666666666667 0.25000000000000 144.242 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.338246532308549 0.000000000000000 0.000000000000000 b -4.669123266154275 8.087158723781144 0.000000000000000 c 0.000000000000000 0.000000000000000 11.610560599999999 Atomic positions (fractional): *1 O 0.19492668235443 0.98280448741813 0.37500000000000 15.999 > 1 2 O 0.19492668235443 0.98280448741813 0.87500000000000 15.999 > 1 3 O 0.21212219493631 0.19492668235443 0.12500000000000 15.999 > 2 4 O 0.21212219493631 0.19492668235443 0.62500000000000 15.999 > 2 5 O 0.98280448741813 0.78787780506369 0.12500000000000 15.999 > 3 6 O 0.98280448741813 0.78787780506369 0.62500000000000 15.999 > 3 7 O 0.01719551258187 0.21212219493631 0.37500000000000 15.999 > 4 8 O 0.01719551258187 0.21212219493631 0.87500000000000 15.999 > 4 9 O 0.78787780506369 0.80507331764557 0.37500000000000 15.999 > 5 10 O 0.78787780506369 0.80507331764557 0.87500000000000 15.999 > 5 11 O 0.80507331764557 0.01719551258187 0.12500000000000 15.999 > 6 12 O 0.80507331764557 0.01719551258187 0.62500000000000 15.999 > 6 *13 O 0.74301225030223 0.19894210081582 0.02371800291331 15.999 > 7 14 O 0.74301225030223 0.19894210081582 0.52371800291331 15.999 > 7 15 O 0.54407014948641 0.74301225030223 0.27371800291331 15.999 > 8 16 O 0.54407014948641 0.74301225030223 0.77371800291331 15.999 > 8 *17 O 0.52943427759812 0.97246428419379 0.12500000000000 15.999 > 9 18 O 0.52943427759812 0.97246428419379 0.62500000000000 15.999 > 9 19 O 0.55696999340433 0.52943427759812 0.37500000000000 15.999 > 10 20 O 0.55696999340433 0.52943427759812 0.87500000000000 15.999 > 10 21 O 0.97246428419379 0.44303000659567 0.37500000000000 15.999 > 11 22 O 0.97246428419379 0.44303000659567 0.87500000000000 15.999 > 11 23 O 0.02753571580621 0.55696999340433 0.12500000000000 15.999 > 12 24 O 0.02753571580621 0.55696999340433 0.62500000000000 15.999 > 12 25 O 0.44303000659567 0.47056572240188 0.12500000000000 15.999 > 13 26 O 0.44303000659567 0.47056572240188 0.62500000000000 15.999 > 13 27 O 0.47056572240188 0.02753571580621 0.37500000000000 15.999 > 14 28 O 0.47056572240188 0.02753571580621 0.87500000000000 15.999 > 14 29 O 0.74301225030223 0.19894210081582 0.22628199708669 15.999 > 15 30 O 0.74301225030223 0.19894210081582 0.72628199708669 15.999 > 15 31 O 0.54407014948641 0.74301225030223 0.47628199708669 15.999 > 16 32 O 0.54407014948641 0.74301225030223 0.97628199708669 15.999 > 16 33 O 0.19894210081582 0.45592985051359 0.47628199708669 15.999 > 17 34 O 0.19894210081582 0.45592985051359 0.97628199708669 15.999 > 17 35 O 0.80105789918418 0.54407014948641 0.22628199708669 15.999 > 18 36 O 0.80105789918418 0.54407014948641 0.72628199708669 15.999 > 18 37 O 0.45592985051359 0.25698774969777 0.22628199708669 15.999 > 19 38 O 0.45592985051359 0.25698774969777 0.72628199708669 15.999 > 19 39 O 0.25698774969777 0.80105789918418 0.47628199708669 15.999 > 20 40 O 0.25698774969777 0.80105789918418 0.97628199708669 15.999 > 20 41 O 0.25698774969777 0.80105789918418 0.27371800291331 15.999 > 21 42 O 0.25698774969777 0.80105789918418 0.77371800291331 15.999 > 21 43 O 0.45592985051359 0.25698774969777 0.02371800291331 15.999 > 22 44 O 0.45592985051359 0.25698774969777 0.52371800291331 15.999 > 22 45 O 0.80105789918418 0.54407014948641 0.02371800291331 15.999 > 23 46 O 0.80105789918418 0.54407014948641 0.52371800291331 15.999 > 23 47 O 0.19894210081582 0.45592985051359 0.27371800291331 15.999 > 24 48 O 0.19894210081582 0.45592985051359 0.77371800291331 15.999 > 24 *49 Cl 0.29341281805468 0.90719115161640 0.37500000000000 35.453 > 25 50 Cl 0.29341281805468 0.90719115161640 0.87500000000000 35.453 > 25 51 Cl 0.38622166643828 0.29341281805468 0.12500000000000 35.453 > 26 52 Cl 0.38622166643828 0.29341281805468 0.62500000000000 35.453 > 26 53 Cl 0.90719115161640 0.61377833356172 0.12500000000000 35.453 > 27 54 Cl 0.90719115161640 0.61377833356172 0.62500000000000 35.453 > 27 55 Cl 0.09280884838360 0.38622166643828 0.37500000000000 35.453 > 28 56 Cl 0.09280884838360 0.38622166643828 0.87500000000000 35.453 > 28 57 Cl 0.61377833356172 0.70658718194532 0.37500000000000 35.453 > 29 58 Cl 0.61377833356172 0.70658718194532 0.87500000000000 35.453 > 29 59 Cl 0.70658718194532 0.09280884838360 0.12500000000000 35.453 > 30 60 Cl 0.70658718194532 0.09280884838360 0.62500000000000 35.453 > 30 *61 Nd 0.66666666666667 0.33333333333333 0.37500000000000 144.242 > 31 62 Nd 0.66666666666667 0.33333333333333 0.87500000000000 144.242 > 31 63 Nd 0.33333333333333 0.66666666666667 0.12500000000000 144.242 > 32 64 Nd 0.33333333333333 0.66666666666667 0.62500000000000 144.242 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6384122 0.0000000 0.0000000 -0.0000000 2.6384122 0.0000000 0.0000000 0.0000000 2.8201221 -------------------------- Born effective charges -------------------------- 1 O -1.0617854 0.3234956 -0.0000000 0.2397999 -0.8521845 0.0000000 0.0000000 -0.0000000 -0.6519109 2 O -1.1484988 -0.1897359 -0.0000000 -0.2734316 -0.7654710 0.0000000 0.0000000 -0.0000000 -0.6519109 3 O -0.6606705 -0.0082162 -0.0000000 -0.0919119 -1.2532993 0.0000000 0.0000000 -0.0000000 -0.6519109 4 O -0.6606705 -0.0082162 -0.0000000 -0.0919119 -1.2532993 0.0000000 0.0000000 -0.0000000 -0.6519109 5 O -1.1484988 -0.1897359 -0.0000000 -0.2734316 -0.7654710 0.0000000 0.0000000 -0.0000000 -0.6519109 6 O -1.0617854 0.3234956 -0.0000000 0.2397999 -0.8521845 0.0000000 0.0000000 -0.0000000 -0.6519109 7 O -0.7596470 0.2284391 -0.3371939 0.2240229 -1.4690302 0.9459879 -0.4248718 0.9889137 -2.1757457 8 O -1.4876062 0.1962645 -0.9878465 0.1918483 -0.7410710 0.1809754 -1.0688603 0.1265071 -2.1757457 9 O -1.1575085 -0.5951538 -0.0000000 -1.0158796 -2.2148794 0.0000000 0.0000000 -0.0000000 -0.7641569 10 O -1.2529388 1.0709763 -0.0000000 0.6502505 -2.1194491 0.0000000 0.0000000 -0.0000000 -0.7641569 11 O -2.6481346 0.1552662 -0.0000000 -0.2654596 -0.7242533 0.0000000 0.0000000 -0.0000000 -0.7641569 12 O -2.6481346 0.1552662 -0.0000000 -0.2654596 -0.7242533 0.0000000 0.0000000 -0.0000000 -0.7641569 13 O -1.2529388 1.0709763 -0.0000000 0.6502505 -2.1194491 0.0000000 0.0000000 -0.0000000 -0.7641569 14 O -1.1575085 -0.5951538 -0.0000000 -1.0158796 -2.2148794 0.0000000 0.0000000 -0.0000000 -0.7641569 15 O -0.7596470 0.2284391 0.3371939 0.2240229 -1.4690302 -0.9459879 0.4248718 -0.9889137 -2.1757457 16 O -1.4876062 0.1962645 0.9878465 0.1918483 -0.7410710 -0.1809754 1.0688603 -0.1265071 -2.1757457 17 O -1.0957626 -0.4180793 -0.6506526 -0.4224956 -1.1329146 -0.7650125 -0.6439885 -0.8624066 -2.1757457 18 O -1.0957626 -0.4180793 0.6506526 -0.4224956 -1.1329146 0.7650125 0.6439885 0.8624066 -2.1757457 19 O -1.4876062 0.1962645 -0.9878465 0.1918483 -0.7410710 0.1809754 -1.0688603 0.1265071 -2.1757457 20 O -0.7596470 0.2284391 -0.3371939 0.2240229 -1.4690302 0.9459879 -0.4248718 0.9889137 -2.1757457 21 O -0.7596470 0.2284391 0.3371939 0.2240229 -1.4690302 -0.9459879 0.4248718 -0.9889137 -2.1757457 22 O -1.4876062 0.1962645 0.9878465 0.1918483 -0.7410710 -0.1809754 1.0688603 -0.1265071 -2.1757457 23 O -1.0957626 -0.4180793 -0.6506526 -0.4224956 -1.1329146 -0.7650125 -0.6439885 -0.8624066 -2.1757457 24 O -1.0957626 -0.4180793 0.6506526 -0.4224956 -1.1329146 0.7650125 0.6439885 0.8624066 -2.1757457 25 Cl 2.7736189 -0.2751690 -0.0000000 0.6315424 4.1356938 0.0000000 0.0000000 -0.0000000 3.9674349 26 Cl 3.6408608 -1.1322448 -0.0000000 -0.2255333 3.2684518 0.0000000 0.0000000 -0.0000000 3.9674349 27 Cl 3.9494893 0.0473466 -0.0000000 0.9540581 2.9598234 0.0000000 0.0000000 -0.0000000 3.9674349 28 Cl 3.9494893 0.0473466 -0.0000000 0.9540581 2.9598234 0.0000000 0.0000000 -0.0000000 3.9674349 29 Cl 3.6408608 -1.1322448 -0.0000000 -0.2255333 3.2684518 0.0000000 0.0000000 -0.0000000 3.9674349 30 Cl 2.7736189 -0.2751690 -0.0000000 0.6315424 4.1356938 0.0000000 0.0000000 -0.0000000 3.9674349 31 Nd 4.2515993 0.5901861 -0.0000000 -0.5901861 4.2515993 0.0000000 0.0000000 -0.0000000 5.4003732 32 Nd 4.2515993 0.5901861 -0.0000000 -0.5901861 4.2515993 0.0000000 0.0000000 -0.0000000 5.4003732 ---------------------------------------------------------------------------- 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: 365 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): 0.003 Solver_block: 100 / 320 - Time: 0.446 Solver_block: 200 / 320 - Time: 0.446 Solver_block: 300 / 320 - Time: 0.446 Solver_block: 320 / 320 - Time: 0.110 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.465 --------------------------------- 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: 365 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 2026-01-08 08:57:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:57:44]------------------------- 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 9.338246532308549 0.000000000000000 0.000000000000000 b -4.669123266154275 8.087158723781144 0.000000000000000 c 0.000000000000000 0.000000000000000 5.805280300000000 Atomic positions (fractional): 1 O 0.19492668235443 0.98280448741813 0.75000000000000 15.999 2 O 0.21212219493631 0.19492668235443 0.25000000000000 15.999 3 O 0.98280448741813 0.78787780506369 0.25000000000000 15.999 4 O 0.01719551258187 0.21212219493631 0.75000000000000 15.999 5 O 0.78787780506369 0.80507331764557 0.75000000000000 15.999 6 O 0.80507331764557 0.01719551258187 0.25000000000000 15.999 7 O 0.74301225030223 0.19894210081582 0.04743600582662 15.999 8 O 0.54407014948641 0.74301225030223 0.54743600582662 15.999 9 O 0.52943427759812 0.97246428419379 0.25000000000000 15.999 10 O 0.55696999340433 0.52943427759812 0.75000000000000 15.999 11 O 0.97246428419379 0.44303000659567 0.75000000000000 15.999 12 O 0.02753571580621 0.55696999340433 0.25000000000000 15.999 13 O 0.44303000659567 0.47056572240188 0.25000000000000 15.999 14 O 0.47056572240188 0.02753571580621 0.75000000000000 15.999 15 O 0.74301225030223 0.19894210081582 0.45256399417338 15.999 16 O 0.54407014948641 0.74301225030223 0.95256399417338 15.999 17 O 0.19894210081582 0.45592985051359 0.95256399417338 15.999 18 O 0.80105789918418 0.54407014948641 0.45256399417338 15.999 19 O 0.45592985051359 0.25698774969777 0.45256399417338 15.999 20 O 0.25698774969777 0.80105789918418 0.95256399417338 15.999 21 O 0.25698774969777 0.80105789918418 0.54743600582662 15.999 22 O 0.45592985051359 0.25698774969777 0.04743600582662 15.999 23 O 0.80105789918418 0.54407014948641 0.04743600582662 15.999 24 O 0.19894210081582 0.45592985051359 0.54743600582662 15.999 25 Cl 0.29341281805468 0.90719115161640 0.75000000000000 35.453 26 Cl 0.38622166643828 0.29341281805468 0.25000000000000 35.453 27 Cl 0.90719115161640 0.61377833356172 0.25000000000000 35.453 28 Cl 0.09280884838360 0.38622166643828 0.75000000000000 35.453 29 Cl 0.61377833356172 0.70658718194532 0.75000000000000 35.453 30 Cl 0.70658718194532 0.09280884838360 0.25000000000000 35.453 31 Nd 0.66666666666667 0.33333333333333 0.75000000000000 144.242 32 Nd 0.33333333333333 0.66666666666667 0.25000000000000 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.338246532308549 0.000000000000000 0.000000000000000 b -4.669123266154275 8.087158723781144 0.000000000000000 c 0.000000000000000 0.000000000000000 11.610560599999999 Atomic positions (fractional): 1 O 0.19492668235443 0.98280448741813 0.37500000000000 15.999 > 1 2 O 0.19492668235443 0.98280448741813 0.87500000000000 15.999 > 1 3 O 0.21212219493631 0.19492668235443 0.12500000000000 15.999 > 3 4 O 0.21212219493631 0.19492668235443 0.62500000000000 15.999 > 3 5 O 0.98280448741813 0.78787780506369 0.12500000000000 15.999 > 5 6 O 0.98280448741813 0.78787780506369 0.62500000000000 15.999 > 5 7 O 0.01719551258187 0.21212219493631 0.37500000000000 15.999 > 7 8 O 0.01719551258187 0.21212219493631 0.87500000000000 15.999 > 7 9 O 0.78787780506369 0.80507331764557 0.37500000000000 15.999 > 9 10 O 0.78787780506369 0.80507331764557 0.87500000000000 15.999 > 9 11 O 0.80507331764557 0.01719551258187 0.12500000000000 15.999 > 11 12 O 0.80507331764557 0.01719551258187 0.62500000000000 15.999 > 11 13 O 0.74301225030223 0.19894210081582 0.02371800291331 15.999 > 13 14 O 0.74301225030223 0.19894210081582 0.52371800291331 15.999 > 13 15 O 0.54407014948641 0.74301225030223 0.27371800291331 15.999 > 15 16 O 0.54407014948641 0.74301225030223 0.77371800291331 15.999 > 15 17 O 0.52943427759812 0.97246428419379 0.12500000000000 15.999 > 17 18 O 0.52943427759812 0.97246428419379 0.62500000000000 15.999 > 17 19 O 0.55696999340433 0.52943427759812 0.37500000000000 15.999 > 19 20 O 0.55696999340433 0.52943427759812 0.87500000000000 15.999 > 19 21 O 0.97246428419379 0.44303000659567 0.37500000000000 15.999 > 21 22 O 0.97246428419379 0.44303000659567 0.87500000000000 15.999 > 21 23 O 0.02753571580621 0.55696999340433 0.12500000000000 15.999 > 23 24 O 0.02753571580621 0.55696999340433 0.62500000000000 15.999 > 23 25 O 0.44303000659567 0.47056572240188 0.12500000000000 15.999 > 25 26 O 0.44303000659567 0.47056572240188 0.62500000000000 15.999 > 25 27 O 0.47056572240188 0.02753571580621 0.37500000000000 15.999 > 27 28 O 0.47056572240188 0.02753571580621 0.87500000000000 15.999 > 27 29 O 0.74301225030223 0.19894210081582 0.22628199708669 15.999 > 29 30 O 0.74301225030223 0.19894210081582 0.72628199708669 15.999 > 29 31 O 0.54407014948641 0.74301225030223 0.47628199708669 15.999 > 31 32 O 0.54407014948641 0.74301225030223 0.97628199708669 15.999 > 31 33 O 0.19894210081582 0.45592985051359 0.47628199708669 15.999 > 33 34 O 0.19894210081582 0.45592985051359 0.97628199708669 15.999 > 33 35 O 0.80105789918418 0.54407014948641 0.22628199708669 15.999 > 35 36 O 0.80105789918418 0.54407014948641 0.72628199708669 15.999 > 35 37 O 0.45592985051359 0.25698774969777 0.22628199708669 15.999 > 37 38 O 0.45592985051359 0.25698774969777 0.72628199708669 15.999 > 37 39 O 0.25698774969777 0.80105789918418 0.47628199708669 15.999 > 39 40 O 0.25698774969777 0.80105789918418 0.97628199708669 15.999 > 39 41 O 0.25698774969777 0.80105789918418 0.27371800291331 15.999 > 41 42 O 0.25698774969777 0.80105789918418 0.77371800291331 15.999 > 41 43 O 0.45592985051359 0.25698774969777 0.02371800291331 15.999 > 43 44 O 0.45592985051359 0.25698774969777 0.52371800291331 15.999 > 43 45 O 0.80105789918418 0.54407014948641 0.02371800291331 15.999 > 45 46 O 0.80105789918418 0.54407014948641 0.52371800291331 15.999 > 45 47 O 0.19894210081582 0.45592985051359 0.27371800291331 15.999 > 47 48 O 0.19894210081582 0.45592985051359 0.77371800291331 15.999 > 47 49 Cl 0.29341281805468 0.90719115161640 0.37500000000000 35.453 > 49 50 Cl 0.29341281805468 0.90719115161640 0.87500000000000 35.453 > 49 51 Cl 0.38622166643828 0.29341281805468 0.12500000000000 35.453 > 51 52 Cl 0.38622166643828 0.29341281805468 0.62500000000000 35.453 > 51 53 Cl 0.90719115161640 0.61377833356172 0.12500000000000 35.453 > 53 54 Cl 0.90719115161640 0.61377833356172 0.62500000000000 35.453 > 53 55 Cl 0.09280884838360 0.38622166643828 0.37500000000000 35.453 > 55 56 Cl 0.09280884838360 0.38622166643828 0.87500000000000 35.453 > 55 57 Cl 0.61377833356172 0.70658718194532 0.37500000000000 35.453 > 57 58 Cl 0.61377833356172 0.70658718194532 0.87500000000000 35.453 > 57 59 Cl 0.70658718194532 0.09280884838360 0.12500000000000 35.453 > 59 60 Cl 0.70658718194532 0.09280884838360 0.62500000000000 35.453 > 59 61 Nd 0.66666666666667 0.33333333333333 0.37500000000000 144.242 > 61 62 Nd 0.66666666666667 0.33333333333333 0.87500000000000 144.242 > 61 63 Nd 0.33333333333333 0.66666666666667 0.12500000000000 144.242 > 63 64 Nd 0.33333333333333 0.66666666666667 0.62500000000000 144.242 > 63 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6384122 0.0000000 0.0000000 -0.0000000 2.6384122 0.0000000 0.0000000 0.0000000 2.8201221 -------------------------- Born effective charges -------------------------- 1 O -1.0617854 0.3234956 -0.0000000 0.2397999 -0.8521845 0.0000000 0.0000000 -0.0000000 -0.6519109 2 O -1.1484988 -0.1897359 -0.0000000 -0.2734316 -0.7654710 0.0000000 0.0000000 -0.0000000 -0.6519109 3 O -0.6606705 -0.0082162 -0.0000000 -0.0919119 -1.2532993 0.0000000 0.0000000 -0.0000000 -0.6519109 4 O -0.6606705 -0.0082162 -0.0000000 -0.0919119 -1.2532993 0.0000000 0.0000000 -0.0000000 -0.6519109 5 O -1.1484988 -0.1897359 -0.0000000 -0.2734316 -0.7654710 0.0000000 0.0000000 -0.0000000 -0.6519109 6 O -1.0617854 0.3234956 -0.0000000 0.2397999 -0.8521845 0.0000000 0.0000000 -0.0000000 -0.6519109 7 O -0.7596470 0.2284391 -0.3371939 0.2240229 -1.4690302 0.9459879 -0.4248718 0.9889137 -2.1757457 8 O -1.4876062 0.1962645 -0.9878465 0.1918483 -0.7410710 0.1809754 -1.0688603 0.1265071 -2.1757457 9 O -1.1575085 -0.5951538 -0.0000000 -1.0158796 -2.2148794 0.0000000 0.0000000 -0.0000000 -0.7641569 10 O -1.2529388 1.0709763 -0.0000000 0.6502505 -2.1194491 0.0000000 0.0000000 -0.0000000 -0.7641569 11 O -2.6481346 0.1552662 -0.0000000 -0.2654596 -0.7242533 0.0000000 0.0000000 -0.0000000 -0.7641569 12 O -2.6481346 0.1552662 -0.0000000 -0.2654596 -0.7242533 0.0000000 0.0000000 -0.0000000 -0.7641569 13 O -1.2529388 1.0709763 -0.0000000 0.6502505 -2.1194491 0.0000000 0.0000000 -0.0000000 -0.7641569 14 O -1.1575085 -0.5951538 -0.0000000 -1.0158796 -2.2148794 0.0000000 0.0000000 -0.0000000 -0.7641569 15 O -0.7596470 0.2284391 0.3371939 0.2240229 -1.4690302 -0.9459879 0.4248718 -0.9889137 -2.1757457 16 O -1.4876062 0.1962645 0.9878465 0.1918483 -0.7410710 -0.1809754 1.0688603 -0.1265071 -2.1757457 17 O -1.0957626 -0.4180793 -0.6506526 -0.4224956 -1.1329146 -0.7650125 -0.6439885 -0.8624066 -2.1757457 18 O -1.0957626 -0.4180793 0.6506526 -0.4224956 -1.1329146 0.7650125 0.6439885 0.8624066 -2.1757457 19 O -1.4876062 0.1962645 -0.9878465 0.1918483 -0.7410710 0.1809754 -1.0688603 0.1265071 -2.1757457 20 O -0.7596470 0.2284391 -0.3371939 0.2240229 -1.4690302 0.9459879 -0.4248718 0.9889137 -2.1757457 21 O -0.7596470 0.2284391 0.3371939 0.2240229 -1.4690302 -0.9459879 0.4248718 -0.9889137 -2.1757457 22 O -1.4876062 0.1962645 0.9878465 0.1918483 -0.7410710 -0.1809754 1.0688603 -0.1265071 -2.1757457 23 O -1.0957626 -0.4180793 -0.6506526 -0.4224956 -1.1329146 -0.7650125 -0.6439885 -0.8624066 -2.1757457 24 O -1.0957626 -0.4180793 0.6506526 -0.4224956 -1.1329146 0.7650125 0.6439885 0.8624066 -2.1757457 25 Cl 2.7736189 -0.2751690 -0.0000000 0.6315424 4.1356938 0.0000000 0.0000000 -0.0000000 3.9674349 26 Cl 3.6408608 -1.1322448 -0.0000000 -0.2255333 3.2684518 0.0000000 0.0000000 -0.0000000 3.9674349 27 Cl 3.9494893 0.0473466 -0.0000000 0.9540581 2.9598234 0.0000000 0.0000000 -0.0000000 3.9674349 28 Cl 3.9494893 0.0473466 -0.0000000 0.9540581 2.9598234 0.0000000 0.0000000 -0.0000000 3.9674349 29 Cl 3.6408608 -1.1322448 -0.0000000 -0.2255333 3.2684518 0.0000000 0.0000000 -0.0000000 3.9674349 30 Cl 2.7736189 -0.2751690 -0.0000000 0.6315424 4.1356938 0.0000000 0.0000000 -0.0000000 3.9674349 31 Nd 4.2515993 0.5901861 -0.0000000 -0.5901861 4.2515993 0.0000000 0.0000000 -0.0000000 5.4003732 32 Nd 4.2515993 0.5901861 -0.0000000 -0.5901861 4.2515993 0.0000000 0.0000000 -0.0000000 5.4003732 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, 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[ 49, 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[ 61, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000014 (zzz) 0.00000014 (zzz) 0.00000014 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000002 (yx) -0.00000002 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:57:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:57:53]------------------------- 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 9.338246532308549 0.000000000000000 0.000000000000000 b -4.669123266154275 8.087158723781144 0.000000000000000 c 0.000000000000000 0.000000000000000 5.805280300000000 Atomic positions (fractional): 1 O 0.19492668235443 0.98280448741813 0.75000000000000 15.999 2 O 0.21212219493631 0.19492668235443 0.25000000000000 15.999 3 O 0.98280448741813 0.78787780506369 0.25000000000000 15.999 4 O 0.01719551258187 0.21212219493631 0.75000000000000 15.999 5 O 0.78787780506369 0.80507331764557 0.75000000000000 15.999 6 O 0.80507331764557 0.01719551258187 0.25000000000000 15.999 7 O 0.74301225030223 0.19894210081582 0.04743600582662 15.999 8 O 0.54407014948641 0.74301225030223 0.54743600582662 15.999 9 O 0.52943427759812 0.97246428419379 0.25000000000000 15.999 10 O 0.55696999340433 0.52943427759812 0.75000000000000 15.999 11 O 0.97246428419379 0.44303000659567 0.75000000000000 15.999 12 O 0.02753571580621 0.55696999340433 0.25000000000000 15.999 13 O 0.44303000659567 0.47056572240188 0.25000000000000 15.999 14 O 0.47056572240188 0.02753571580621 0.75000000000000 15.999 15 O 0.74301225030223 0.19894210081582 0.45256399417338 15.999 16 O 0.54407014948641 0.74301225030223 0.95256399417338 15.999 17 O 0.19894210081582 0.45592985051359 0.95256399417338 15.999 18 O 0.80105789918418 0.54407014948641 0.45256399417338 15.999 19 O 0.45592985051359 0.25698774969777 0.45256399417338 15.999 20 O 0.25698774969777 0.80105789918418 0.95256399417338 15.999 21 O 0.25698774969777 0.80105789918418 0.54743600582662 15.999 22 O 0.45592985051359 0.25698774969777 0.04743600582662 15.999 23 O 0.80105789918418 0.54407014948641 0.04743600582662 15.999 24 O 0.19894210081582 0.45592985051359 0.54743600582662 15.999 25 Cl 0.29341281805468 0.90719115161640 0.75000000000000 35.453 26 Cl 0.38622166643828 0.29341281805468 0.25000000000000 35.453 27 Cl 0.90719115161640 0.61377833356172 0.25000000000000 35.453 28 Cl 0.09280884838360 0.38622166643828 0.75000000000000 35.453 29 Cl 0.61377833356172 0.70658718194532 0.75000000000000 35.453 30 Cl 0.70658718194532 0.09280884838360 0.25000000000000 35.453 31 Nd 0.66666666666667 0.33333333333333 0.75000000000000 144.242 32 Nd 0.33333333333333 0.66666666666667 0.25000000000000 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.338246532308549 0.000000000000000 0.000000000000000 b -4.669123266154275 8.087158723781144 0.000000000000000 c 0.000000000000000 0.000000000000000 11.610560599999999 Atomic positions (fractional): 1 O 0.19492668235443 0.98280448741813 0.37500000000000 15.999 > 1 2 O 0.19492668235443 0.98280448741813 0.87500000000000 15.999 > 1 3 O 0.21212219493631 0.19492668235443 0.12500000000000 15.999 > 3 4 O 0.21212219493631 0.19492668235443 0.62500000000000 15.999 > 3 5 O 0.98280448741813 0.78787780506369 0.12500000000000 15.999 > 5 6 O 0.98280448741813 0.78787780506369 0.62500000000000 15.999 > 5 7 O 0.01719551258187 0.21212219493631 0.37500000000000 15.999 > 7 8 O 0.01719551258187 0.21212219493631 0.87500000000000 15.999 > 7 9 O 0.78787780506369 0.80507331764557 0.37500000000000 15.999 > 9 10 O 0.78787780506369 0.80507331764557 0.87500000000000 15.999 > 9 11 O 0.80507331764557 0.01719551258187 0.12500000000000 15.999 > 11 12 O 0.80507331764557 0.01719551258187 0.62500000000000 15.999 > 11 13 O 0.74301225030223 0.19894210081582 0.02371800291331 15.999 > 13 14 O 0.74301225030223 0.19894210081582 0.52371800291331 15.999 > 13 15 O 0.54407014948641 0.74301225030223 0.27371800291331 15.999 > 15 16 O 0.54407014948641 0.74301225030223 0.77371800291331 15.999 > 15 17 O 0.52943427759812 0.97246428419379 0.12500000000000 15.999 > 17 18 O 0.52943427759812 0.97246428419379 0.62500000000000 15.999 > 17 19 O 0.55696999340433 0.52943427759812 0.37500000000000 15.999 > 19 20 O 0.55696999340433 0.52943427759812 0.87500000000000 15.999 > 19 21 O 0.97246428419379 0.44303000659567 0.37500000000000 15.999 > 21 22 O 0.97246428419379 0.44303000659567 0.87500000000000 15.999 > 21 23 O 0.02753571580621 0.55696999340433 0.12500000000000 15.999 > 23 24 O 0.02753571580621 0.55696999340433 0.62500000000000 15.999 > 23 25 O 0.44303000659567 0.47056572240188 0.12500000000000 15.999 > 25 26 O 0.44303000659567 0.47056572240188 0.62500000000000 15.999 > 25 27 O 0.47056572240188 0.02753571580621 0.37500000000000 15.999 > 27 28 O 0.47056572240188 0.02753571580621 0.87500000000000 15.999 > 27 29 O 0.74301225030223 0.19894210081582 0.22628199708669 15.999 > 29 30 O 0.74301225030223 0.19894210081582 0.72628199708669 15.999 > 29 31 O 0.54407014948641 0.74301225030223 0.47628199708669 15.999 > 31 32 O 0.54407014948641 0.74301225030223 0.97628199708669 15.999 > 31 33 O 0.19894210081582 0.45592985051359 0.47628199708669 15.999 > 33 34 O 0.19894210081582 0.45592985051359 0.97628199708669 15.999 > 33 35 O 0.80105789918418 0.54407014948641 0.22628199708669 15.999 > 35 36 O 0.80105789918418 0.54407014948641 0.72628199708669 15.999 > 35 37 O 0.45592985051359 0.25698774969777 0.22628199708669 15.999 > 37 38 O 0.45592985051359 0.25698774969777 0.72628199708669 15.999 > 37 39 O 0.25698774969777 0.80105789918418 0.47628199708669 15.999 > 39 40 O 0.25698774969777 0.80105789918418 0.97628199708669 15.999 > 39 41 O 0.25698774969777 0.80105789918418 0.27371800291331 15.999 > 41 42 O 0.25698774969777 0.80105789918418 0.77371800291331 15.999 > 41 43 O 0.45592985051359 0.25698774969777 0.02371800291331 15.999 > 43 44 O 0.45592985051359 0.25698774969777 0.52371800291331 15.999 > 43 45 O 0.80105789918418 0.54407014948641 0.02371800291331 15.999 > 45 46 O 0.80105789918418 0.54407014948641 0.52371800291331 15.999 > 45 47 O 0.19894210081582 0.45592985051359 0.27371800291331 15.999 > 47 48 O 0.19894210081582 0.45592985051359 0.77371800291331 15.999 > 47 49 Cl 0.29341281805468 0.90719115161640 0.37500000000000 35.453 > 49 50 Cl 0.29341281805468 0.90719115161640 0.87500000000000 35.453 > 49 51 Cl 0.38622166643828 0.29341281805468 0.12500000000000 35.453 > 51 52 Cl 0.38622166643828 0.29341281805468 0.62500000000000 35.453 > 51 53 Cl 0.90719115161640 0.61377833356172 0.12500000000000 35.453 > 53 54 Cl 0.90719115161640 0.61377833356172 0.62500000000000 35.453 > 53 55 Cl 0.09280884838360 0.38622166643828 0.37500000000000 35.453 > 55 56 Cl 0.09280884838360 0.38622166643828 0.87500000000000 35.453 > 55 57 Cl 0.61377833356172 0.70658718194532 0.37500000000000 35.453 > 57 58 Cl 0.61377833356172 0.70658718194532 0.87500000000000 35.453 > 57 59 Cl 0.70658718194532 0.09280884838360 0.12500000000000 35.453 > 59 60 Cl 0.70658718194532 0.09280884838360 0.62500000000000 35.453 > 59 61 Nd 0.66666666666667 0.33333333333333 0.37500000000000 144.242 > 61 62 Nd 0.66666666666667 0.33333333333333 0.87500000000000 144.242 > 61 63 Nd 0.33333333333333 0.66666666666667 0.12500000000000 144.242 > 63 64 Nd 0.33333333333333 0.66666666666667 0.62500000000000 144.242 > 63 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.6384122 0.0000000 0.0000000 -0.0000000 2.6384122 0.0000000 0.0000000 0.0000000 2.8201221 -------------------------- Born effective charges -------------------------- 1 O -1.0617854 0.3234956 -0.0000000 0.2397999 -0.8521845 0.0000000 0.0000000 -0.0000000 -0.6519109 2 O -1.1484988 -0.1897359 -0.0000000 -0.2734316 -0.7654710 0.0000000 0.0000000 -0.0000000 -0.6519109 3 O -0.6606705 -0.0082162 -0.0000000 -0.0919119 -1.2532993 0.0000000 0.0000000 -0.0000000 -0.6519109 4 O -0.6606705 -0.0082162 -0.0000000 -0.0919119 -1.2532993 0.0000000 0.0000000 -0.0000000 -0.6519109 5 O -1.1484988 -0.1897359 -0.0000000 -0.2734316 -0.7654710 0.0000000 0.0000000 -0.0000000 -0.6519109 6 O -1.0617854 0.3234956 -0.0000000 0.2397999 -0.8521845 0.0000000 0.0000000 -0.0000000 -0.6519109 7 O -0.7596470 0.2284391 -0.3371939 0.2240229 -1.4690302 0.9459879 -0.4248718 0.9889137 -2.1757457 8 O -1.4876062 0.1962645 -0.9878465 0.1918483 -0.7410710 0.1809754 -1.0688603 0.1265071 -2.1757457 9 O -1.1575085 -0.5951538 -0.0000000 -1.0158796 -2.2148794 0.0000000 0.0000000 -0.0000000 -0.7641569 10 O -1.2529388 1.0709763 -0.0000000 0.6502505 -2.1194491 0.0000000 0.0000000 -0.0000000 -0.7641569 11 O -2.6481346 0.1552662 -0.0000000 -0.2654596 -0.7242533 0.0000000 0.0000000 -0.0000000 -0.7641569 12 O -2.6481346 0.1552662 -0.0000000 -0.2654596 -0.7242533 0.0000000 0.0000000 -0.0000000 -0.7641569 13 O -1.2529388 1.0709763 -0.0000000 0.6502505 -2.1194491 0.0000000 0.0000000 -0.0000000 -0.7641569 14 O -1.1575085 -0.5951538 -0.0000000 -1.0158796 -2.2148794 0.0000000 0.0000000 -0.0000000 -0.7641569 15 O -0.7596470 0.2284391 0.3371939 0.2240229 -1.4690302 -0.9459879 0.4248718 -0.9889137 -2.1757457 16 O -1.4876062 0.1962645 0.9878465 0.1918483 -0.7410710 -0.1809754 1.0688603 -0.1265071 -2.1757457 17 O -1.0957626 -0.4180793 -0.6506526 -0.4224956 -1.1329146 -0.7650125 -0.6439885 -0.8624066 -2.1757457 18 O -1.0957626 -0.4180793 0.6506526 -0.4224956 -1.1329146 0.7650125 0.6439885 0.8624066 -2.1757457 19 O -1.4876062 0.1962645 -0.9878465 0.1918483 -0.7410710 0.1809754 -1.0688603 0.1265071 -2.1757457 20 O -0.7596470 0.2284391 -0.3371939 0.2240229 -1.4690302 0.9459879 -0.4248718 0.9889137 -2.1757457 21 O -0.7596470 0.2284391 0.3371939 0.2240229 -1.4690302 -0.9459879 0.4248718 -0.9889137 -2.1757457 22 O -1.4876062 0.1962645 0.9878465 0.1918483 -0.7410710 -0.1809754 1.0688603 -0.1265071 -2.1757457 23 O -1.0957626 -0.4180793 -0.6506526 -0.4224956 -1.1329146 -0.7650125 -0.6439885 -0.8624066 -2.1757457 24 O -1.0957626 -0.4180793 0.6506526 -0.4224956 -1.1329146 0.7650125 0.6439885 0.8624066 -2.1757457 25 Cl 2.7736189 -0.2751690 -0.0000000 0.6315424 4.1356938 0.0000000 0.0000000 -0.0000000 3.9674349 26 Cl 3.6408608 -1.1322448 -0.0000000 -0.2255333 3.2684518 0.0000000 0.0000000 -0.0000000 3.9674349 27 Cl 3.9494893 0.0473466 -0.0000000 0.9540581 2.9598234 0.0000000 0.0000000 -0.0000000 3.9674349 28 Cl 3.9494893 0.0473466 -0.0000000 0.9540581 2.9598234 0.0000000 0.0000000 -0.0000000 3.9674349 29 Cl 3.6408608 -1.1322448 -0.0000000 -0.2255333 3.2684518 0.0000000 0.0000000 -0.0000000 3.9674349 30 Cl 2.7736189 -0.2751690 -0.0000000 0.6315424 4.1356938 0.0000000 0.0000000 -0.0000000 3.9674349 31 Nd 4.2515993 0.5901861 -0.0000000 -0.5901861 4.2515993 0.0000000 0.0000000 -0.0000000 5.4003732 32 Nd 4.2515993 0.5901861 -0.0000000 -0.5901861 4.2515993 0.0000000 0.0000000 -0.0000000 5.4003732 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000014 (zzz) 0.00000014 (zzz) 0.00000014 (zzz) 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: 0.55, Number of G-points: 283, Lambda: 0.09 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 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 1.609 ( 0.000 0.000 0.000) 0.000 1.609 ( 0.000 0.000 0.000) 0.000 1.939 ( 0.000 0.000 0.000) 0.000 1.939 ( 0.000 0.000 0.000) 0.000 2.163 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.312 ( 0.000 0.000 0.000) 0.000 3.264 ( 0.000 0.000 0.000) 0.000 3.264 ( 0.000 0.000 0.000) 0.000 3.315 ( 0.000 0.000 0.000) 0.000 3.315 ( 0.000 0.000 0.000) 0.000 3.443 ( 0.000 0.000 0.000) 0.000 3.538 ( 0.000 0.000 0.000) 0.000 3.628 ( 0.000 0.000 0.000) 0.000 3.628 ( 0.000 0.000 0.000) 0.000 3.814 ( 0.000 0.000 0.000) 0.000 3.814 ( 0.000 0.000 0.000) 0.000 3.951 ( 0.000 0.000 0.000) 0.000 3.964 ( 0.000 0.000 0.000) 0.000 4.022 ( 0.000 0.000 0.000) 0.000 4.177 ( 0.000 0.000 0.000) 0.000 4.177 ( 0.000 0.000 0.000) 0.000 4.386 ( 0.000 0.000 0.000) 0.000 4.386 ( 0.000 0.000 0.000) 0.000 4.607 ( 0.000 0.000 0.000) 0.000 4.639 ( 0.000 0.000 0.000) 0.000 4.639 ( 0.000 0.000 0.000) 0.000 4.672 ( 0.000 0.000 0.000) 0.000 4.983 ( 0.000 0.000 0.000) 0.000 5.010 ( 0.000 0.000 0.000) 0.000 5.050 ( 0.000 0.000 0.000) 0.000 5.050 ( 0.000 0.000 0.000) 0.000 5.244 ( 0.000 0.000 0.000) 0.000 5.244 ( 0.000 0.000 0.000) 0.000 5.438 ( 0.000 0.000 0.000) 0.000 5.599 ( 0.000 0.000 0.000) 0.000 5.811 ( 0.000 0.000 0.000) 0.000 5.811 ( 0.000 0.000 0.000) 0.000 12.711 ( 0.000 0.000 0.000) 0.000 12.711 ( 0.000 0.000 0.000) 0.000 12.734 ( 0.000 0.000 0.000) 0.000 12.976 ( 0.000 0.000 0.000) 0.000 12.976 ( 0.000 0.000 0.000) 0.000 13.057 ( 0.000 0.000 0.000) 0.000 13.115 ( 0.000 0.000 0.000) 0.000 13.125 ( 0.000 0.000 0.000) 0.000 13.125 ( 0.000 0.000 0.000) 0.000 13.146 ( 0.000 0.000 0.000) 0.000 13.146 ( 0.000 0.000 0.000) 0.000 13.160 ( 0.000 0.000 0.000) 0.000 17.374 ( 0.000 0.000 0.000) 0.000 17.374 ( 0.000 0.000 0.000) 0.000 17.416 ( 0.000 0.000 0.000) 0.000 17.416 ( 0.000 0.000 0.000) 0.000 17.608 ( 0.000 0.000 0.000) 0.000 17.653 ( 0.000 0.000 0.000) 0.000 17.765 ( 0.000 0.000 0.000) 0.000 17.765 ( 0.000 0.000 0.000) 0.000 17.790 ( 0.000 0.000 0.000) 0.000 17.790 ( 0.000 0.000 0.000) 0.000 17.845 ( 0.000 0.000 0.000) 0.000 17.935 ( 0.000 0.000 0.000) 0.000 17.972 ( 0.000 0.000 0.000) 0.000 18.044 ( 0.000 0.000 0.000) 0.000 18.065 ( 0.000 0.000 0.000) 0.000 18.065 ( 0.000 0.000 0.000) 0.000 18.149 ( 0.000 0.000 0.000) 0.000 18.149 ( 0.000 0.000 0.000) 0.000 27.494 ( 0.000 0.000 0.000) 0.000 27.533 ( 0.000 0.000 0.000) 0.000 27.533 ( 0.000 0.000 0.000) 0.000 27.558 ( 0.000 0.000 0.000) 0.000 27.558 ( 0.000 0.000 0.000) 0.000 28.034 ( 0.000 0.000 0.000) 0.000 28.925 ( 0.000 0.000 0.000) 0.000 28.925 ( 0.000 0.000 0.000) 0.000 29.062 ( 0.000 0.000 0.000) 0.000 29.207 ( 0.000 0.000 0.000) 0.000 29.207 ( 0.000 0.000 0.000) 0.000 29.653 ( 0.000 0.000 0.000) 0.000 29.858 ( 0.000 0.000 0.000) 0.000 29.858 ( 0.000 0.000 0.000) 0.000 30.274 ( 0.000 0.000 0.000) 0.000 30.297 ( 0.000 0.000 0.000) 0.000 30.297 ( 0.000 0.000 0.000) 0.000 32.420 ( 0.000 0.000 0.000) 0.000 35.910 ( 0.000 0.000 0.000) 0.000 35.910 ( 0.000 0.000 0.000) 0.000 36.142 ( 0.000 0.000 0.000) 0.000 36.142 ( 0.000 0.000 0.000) 0.000 36.278 ( 0.000 0.000 0.000) 0.000 37.246 ( 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.249 ( 10.818 5.428 0.000) 12.103 0.617 ( 24.082 14.270 0.000) 27.993 0.655 ( 26.681 15.390 0.000) 30.802 1.599 ( -0.958 0.096 0.000) 0.963 1.654 ( 4.461 1.752 0.000) 4.793 1.964 ( 1.650 1.673 0.000) 2.350 2.049 ( -8.995 -5.297 0.000) 10.439 2.073 ( 8.927 4.319 0.000) 9.917 2.159 ( 0.326 0.480 0.000) 0.580 2.228 ( 0.365 0.622 0.000) 0.721 2.455 ( 6.905 3.609 0.000) 7.791 3.167 ( -3.298 -5.914 0.000) 6.771 3.186 ( -9.291 -0.416 0.000) 9.300 3.324 ( -2.042 -1.982 0.000) 2.845 3.427 ( 2.988 1.631 0.000) 3.404 3.450 ( -6.604 -3.092 0.000) 7.292 3.485 ( 0.597 0.399 0.000) 0.718 3.534 ( -5.591 -6.496 0.000) 8.571 3.587 ( -7.731 -0.539 0.000) 7.750 3.719 ( -2.916 -6.038 0.000) 6.705 3.768 ( -1.939 2.219 0.000) 2.947 3.976 ( 1.507 0.204 0.000) 1.521 4.015 ( 4.156 2.351 0.000) 4.775 4.079 ( 2.854 1.996 0.000) 3.483 4.204 ( 2.463 1.451 0.000) 2.859 4.321 ( 8.342 4.712 0.000) 9.581 4.402 ( 0.885 0.549 0.000) 1.042 4.496 ( -5.590 -3.904 0.000) 6.818 4.568 ( -3.135 -1.766 0.000) 3.598 4.630 ( -1.364 3.493 0.000) 3.750 4.705 ( 4.414 -3.630 0.000) 5.715 4.761 ( 4.002 4.595 0.000) 6.093 4.961 ( -2.434 -0.525 0.000) 2.490 4.971 ( -1.609 -1.852 0.000) 2.453 5.033 ( -1.003 -0.151 0.000) 1.014 5.221 ( -1.706 -0.919 0.000) 1.937 5.302 ( 3.740 2.131 0.000) 4.304 5.441 ( 0.184 0.188 0.000) 0.263 5.574 ( -2.004 -1.149 0.000) 2.310 5.745 ( -4.848 -3.660 0.000) 6.074 5.859 ( 3.179 2.516 0.000) 4.055 6.253 ( 1.307 0.693 0.000) 1.480 12.700 ( -0.804 -0.475 0.000) 0.934 12.715 ( 0.169 0.116 0.000) 0.205 12.738 ( 0.411 0.229 0.000) 0.470 12.959 ( -1.143 -0.665 0.000) 1.322 12.983 ( 0.435 0.257 0.000) 0.505 13.071 ( 0.809 0.474 0.000) 0.938 13.116 ( -0.530 -0.565 0.000) 0.774 13.124 ( 0.603 0.347 0.000) 0.696 13.130 ( 0.318 0.515 0.000) 0.605 13.139 ( -0.600 -0.344 0.000) 0.692 13.148 ( 0.184 0.105 0.000) 0.212 13.166 ( 0.420 0.164 0.000) 0.450 17.351 ( -1.864 -0.323 0.000) 1.892 17.372 ( 0.260 -0.906 0.000) 0.943 17.418 ( -0.056 0.287 0.000) 0.292 17.546 ( -3.032 -1.870 0.000) 3.562 17.638 ( 2.093 1.385 0.000) 2.509 17.707 ( 2.545 1.453 0.000) 2.931 17.763 ( -0.136 -0.066 0.000) 0.151 17.767 ( 0.207 0.101 0.000) 0.230 17.796 ( 0.355 0.243 0.000) 0.430 17.801 ( 0.772 0.412 0.000) 0.875 17.839 ( -0.383 -0.219 0.000) 0.441 17.928 ( -0.575 -0.332 0.000) 0.664 17.972 ( -0.143 -0.071 0.000) 0.160 18.018 ( -1.388 -1.370 0.000) 1.951 18.054 ( -1.463 1.360 0.000) 1.997 18.066 ( 0.629 -1.524 0.000) 1.648 18.167 ( 0.956 0.961 0.000) 1.356 18.214 ( 0.456 0.043 0.000) 0.458 27.448 ( -1.696 -1.049 0.000) 1.994 27.535 ( 0.263 -1.490 0.000) 1.513 27.545 ( -1.362 1.659 0.000) 2.146 27.603 ( 3.634 1.274 0.000) 3.851 27.671 ( 1.153 0.762 0.000) 1.382 28.012 ( -1.853 -1.069 0.000) 2.139 28.894 ( -2.095 -1.209 0.000) 2.418 28.926 ( 0.095 0.054 0.000) 0.110 29.091 ( 2.473 1.431 0.000) 2.857 29.208 ( 0.005 0.004 0.000) 0.006 29.232 ( 1.643 0.947 0.000) 1.897 29.692 ( 3.185 1.839 0.000) 3.677 29.793 ( -5.221 -3.050 0.000) 6.047 30.238 ( -2.939 -1.697 0.000) 3.394 30.288 ( 1.538 -4.098 0.000) 4.377 30.323 ( -0.190 5.055 0.000) 5.058 31.931 ( 2.309 0.961 0.000) 2.501 32.423 ( 0.330 0.410 0.000) 0.527 35.888 ( -1.106 -1.858 0.000) 2.162 35.906 ( -0.855 0.824 0.000) 1.187 36.153 ( 0.815 0.446 0.000) 0.929 36.301 ( 1.889 1.012 0.000) 2.143 36.935 ( -0.784 -0.449 0.000) 0.904 37.237 ( -0.703 -0.406 0.000) 0.812 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( 8.882 3.599 0.000) 9.583 1.113 ( 16.081 10.349 0.000) 19.123 1.239 ( 21.513 12.008 0.000) 24.638 1.584 ( -1.017 0.888 0.000) 1.351 1.783 ( 6.581 1.608 0.000) 6.775 1.834 ( -8.211 -5.532 0.000) 9.901 2.007 ( -2.694 4.393 0.000) 5.153 2.085 ( 0.130 -5.564 0.000) 5.565 2.241 ( -0.381 1.895 0.000) 1.933 2.346 ( 9.079 5.935 0.000) 10.847 2.587 ( 5.070 0.044 0.000) 5.070 2.981 ( -9.564 -0.765 0.000) 9.595 3.066 ( -1.891 -5.015 0.000) 5.360 3.245 ( -10.716 -3.099 0.000) 11.155 3.284 ( -1.446 0.303 0.000) 1.478 3.351 ( -4.362 -8.418 0.000) 9.481 3.470 ( -4.777 2.073 0.000) 5.207 3.480 ( 0.789 0.245 0.000) 0.826 3.508 ( 1.752 0.710 0.000) 1.890 3.597 ( -3.527 -5.200 0.000) 6.283 3.800 ( 0.787 3.010 0.000) 3.112 4.004 ( 1.677 -1.274 0.000) 2.106 4.093 ( 1.990 0.590 0.000) 2.076 4.143 ( 2.545 2.341 0.000) 3.457 4.275 ( 2.386 1.780 0.000) 2.977 4.370 ( -3.662 -2.389 0.000) 4.372 4.428 ( 0.683 1.357 0.000) 1.520 4.442 ( -1.276 -2.233 0.000) 2.572 4.527 ( 2.985 2.983 0.000) 4.221 4.655 ( 0.071 1.590 0.000) 1.592 4.724 ( 0.827 -0.565 0.000) 1.002 4.888 ( 6.820 0.315 0.000) 6.827 4.895 ( -3.748 -0.606 0.000) 3.796 4.934 ( -0.374 -2.093 0.000) 2.126 5.035 ( -0.605 3.258 0.000) 3.313 5.180 ( -1.545 -0.630 0.000) 1.669 5.381 ( 2.508 1.410 0.000) 2.877 5.438 ( -1.057 -0.459 0.000) 1.153 5.520 ( -1.875 -0.919 0.000) 2.088 5.596 ( -5.549 -4.713 0.000) 7.280 5.945 ( 2.838 2.238 0.000) 3.615 6.283 ( 1.065 0.459 0.000) 1.160 12.680 ( -0.735 -0.443 0.000) 0.859 12.717 ( -0.012 0.037 0.000) 0.039 12.752 ( 0.652 0.351 0.000) 0.740 12.934 ( -0.815 -0.483 0.000) 0.947 12.996 ( 0.542 0.337 0.000) 0.638 13.084 ( 0.212 0.295 0.000) 0.363 13.099 ( -0.451 -0.698 0.000) 0.831 13.122 ( -0.659 -0.384 0.000) 0.763 13.136 ( 0.337 0.206 0.000) 0.395 13.146 ( 0.566 0.868 0.000) 1.036 13.156 ( 0.381 0.213 0.000) 0.437 13.173 ( 0.260 -0.134 0.000) 0.293 17.318 ( -1.284 -0.194 0.000) 1.299 17.366 ( 0.170 -0.867 0.000) 0.883 17.418 ( -0.347 0.429 0.000) 0.551 17.484 ( -1.741 -1.387 0.000) 2.226 17.696 ( 2.114 1.763 0.000) 2.752 17.753 ( 1.272 0.574 0.000) 1.395 17.760 ( -0.070 -0.024 0.000) 0.074 17.776 ( 0.627 0.299 0.000) 0.694 17.804 ( 0.151 0.385 0.000) 0.413 17.813 ( -0.117 -0.360 0.000) 0.379 17.837 ( 0.585 0.381 0.000) 0.698 17.909 ( -0.936 -0.541 0.000) 1.081 17.959 ( -0.891 -0.491 0.000) 1.018 17.982 ( -0.834 -1.213 0.000) 1.472 18.050 ( -1.282 1.958 0.000) 2.341 18.061 ( 1.187 -1.676 0.000) 2.053 18.187 ( 0.011 0.659 0.000) 0.660 18.222 ( 0.584 -0.140 0.000) 0.601 27.428 ( 0.069 -0.023 0.000) 0.073 27.501 ( -1.687 -1.253 0.000) 2.102 27.553 ( 0.003 1.001 0.000) 1.001 27.647 ( 0.885 -0.066 0.000) 0.887 27.740 ( 4.172 2.326 0.000) 4.777 27.949 ( -3.306 -1.889 0.000) 3.807 28.847 ( -1.604 -0.926 0.000) 1.852 28.928 ( 0.095 0.054 0.000) 0.109 29.179 ( 4.714 2.778 0.000) 5.471 29.208 ( 0.003 0.007 0.000) 0.008 29.267 ( 1.063 0.609 0.000) 1.225 29.631 ( -7.447 -4.564 0.000) 8.734 29.794 ( 5.002 2.888 0.000) 5.776 30.143 ( -4.665 -2.694 0.000) 5.387 30.275 ( 1.320 -3.170 0.000) 3.434 30.379 ( 0.212 4.676 0.000) 4.681 31.974 ( 1.619 -0.183 0.000) 1.629 32.444 ( 0.846 1.174 0.000) 1.447 35.847 ( -1.050 -1.597 0.000) 1.911 35.899 ( -0.769 0.752 0.000) 1.076 36.172 ( 0.641 0.363 0.000) 0.737 36.353 ( 2.169 1.033 0.000) 2.402 36.912 ( -0.984 -0.553 0.000) 1.129 37.218 ( -0.760 -0.438 0.000) 0.877 ======================= Grid point 3 (4/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 0.000 0.000 0.000) 0.000 1.338 ( 0.000 0.000 0.000) 0.000 1.536 ( 0.000 0.000 0.000) 0.000 1.602 ( 0.000 0.000 0.000) 0.000 1.702 ( 0.000 0.000 0.000) 0.000 1.886 ( 0.000 0.000 0.000) 0.000 1.906 ( 0.000 0.000 0.000) 0.000 2.085 ( 0.000 0.000 0.000) 0.000 2.250 ( 0.000 0.000 0.000) 0.000 2.471 ( 0.000 0.000 0.000) 0.000 2.626 ( 0.000 0.000 0.000) 0.000 2.891 ( 0.000 -0.000 0.000) 0.000 3.018 ( 0.000 0.000 0.000) 0.000 3.116 ( 0.000 -0.000 0.000) 0.000 3.255 ( 0.000 0.000 0.000) 0.000 3.274 ( 0.000 0.000 0.000) 0.000 3.445 ( -0.000 -0.000 0.000) 0.000 3.485 ( 0.000 0.000 0.000) 0.000 3.526 ( 0.000 0.000 0.000) 0.000 3.531 ( 0.000 0.000 0.000) 0.000 3.828 ( 0.000 0.000 0.000) 0.000 4.009 ( 0.000 0.000 0.000) 0.000 4.107 ( 0.000 0.000 0.000) 0.000 4.197 ( 0.000 0.000 0.000) 0.000 4.296 ( 0.000 -0.000 0.000) 0.000 4.324 ( 0.000 0.000 0.000) 0.000 4.397 ( 0.000 0.000 0.000) 0.000 4.448 ( 0.000 0.000 0.000) 0.000 4.590 ( 0.000 0.000 0.000) 0.000 4.656 ( 0.000 -0.000 0.000) 0.000 4.735 ( 0.000 0.000 0.000) 0.000 4.849 ( 0.000 0.000 0.000) 0.000 4.918 ( 0.000 0.000 0.000) 0.000 4.962 ( -0.000 0.000 0.000) 0.000 5.057 ( 0.000 0.000 0.000) 0.000 5.162 ( 0.000 -0.000 0.000) 0.000 5.406 ( 0.000 0.000 0.000) 0.000 5.412 ( 0.000 0.000 0.000) 0.000 5.503 ( 0.000 -0.000 0.000) 0.000 5.512 ( 0.000 0.000 0.000) 0.000 5.985 ( 0.000 -0.000 0.000) 0.000 6.295 ( 0.000 0.000 0.000) 0.000 12.671 ( 0.000 0.000 0.000) 0.000 12.716 ( 0.000 0.000 0.000) 0.000 12.761 ( 0.000 0.000 0.000) 0.000 12.924 ( 0.000 0.000 0.000) 0.000 13.004 ( 0.000 0.000 0.000) 0.000 13.087 ( 0.000 0.000 0.000) 0.000 13.090 ( 0.000 0.000 0.000) 0.000 13.113 ( 0.000 0.000 0.000) 0.000 13.140 ( 0.000 0.000 0.000) 0.000 13.159 ( 0.000 -0.000 0.000) 0.000 13.161 ( 0.000 0.000 0.000) 0.000 13.173 ( 0.000 0.000 0.000) 0.000 17.305 ( 0.000 0.000 0.000) 0.000 17.362 ( 0.000 0.000 0.000) 0.000 17.416 ( 0.000 0.000 0.000) 0.000 17.461 ( 0.000 0.000 0.000) 0.000 17.730 ( 0.000 0.000 0.000) 0.000 17.760 ( 0.000 0.000 0.000) 0.000 17.764 ( 0.000 0.000 0.000) 0.000 17.790 ( -0.000 0.000 0.000) 0.000 17.800 ( 0.000 0.000 0.000) 0.000 17.808 ( 0.000 -0.000 0.000) 0.000 17.852 ( 0.000 0.000 0.000) 0.000 17.893 ( 0.000 0.000 0.000) 0.000 17.945 ( 0.000 0.000 0.000) 0.000 17.968 ( 0.000 0.000 0.000) 0.000 18.046 ( 0.000 0.000 0.000) 0.000 18.069 ( 0.000 -0.000 0.000) 0.000 18.187 ( 0.000 0.000 0.000) 0.000 18.228 ( 0.000 0.000 0.000) 0.000 27.439 ( 0.000 -0.000 0.000) 0.000 27.469 ( 0.000 0.000 0.000) 0.000 27.559 ( 0.000 -0.000 0.000) 0.000 27.653 ( 0.000 0.000 0.000) 0.000 27.822 ( 0.000 0.000 0.000) 0.000 27.879 ( -0.000 -0.000 0.000) 0.000 28.827 ( 0.000 0.000 0.000) 0.000 28.930 ( 0.000 0.000 0.000) 0.000 29.208 ( 0.000 -0.000 0.000) 0.000 29.266 ( 0.000 0.000 0.000) 0.000 29.280 ( 0.000 0.000 0.000) 0.000 29.507 ( 0.000 0.000 0.000) 0.000 29.880 ( 0.000 0.000 0.000) 0.000 30.063 ( 0.000 0.000 0.000) 0.000 30.270 ( 0.000 -0.000 0.000) 0.000 30.408 ( 0.000 0.000 0.000) 0.000 31.986 ( 0.000 0.000 0.000) 0.000 32.461 ( 0.000 0.000 0.000) 0.000 35.828 ( 0.000 0.000 0.000) 0.000 35.896 ( 0.000 0.000 0.000) 0.000 36.180 ( 0.000 -0.000 0.000) 0.000 36.381 ( 0.000 0.000 0.000) 0.000 36.898 ( 0.000 0.000 0.000) 0.000 37.208 ( 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.421 ( 4.169 9.831 0.000) 10.679 1.005 ( 12.201 19.586 0.000) 23.076 1.099 ( 13.627 23.937 0.000) 27.544 1.647 ( 5.857 0.740 0.000) 5.904 1.688 ( -2.879 5.520 0.000) 6.225 1.895 ( -5.339 -8.141 0.000) 9.736 1.981 ( 1.741 -1.512 0.000) 2.306 2.137 ( -2.845 0.171 0.000) 2.850 2.217 ( -0.036 -2.955 0.000) 2.955 2.269 ( 6.964 10.211 0.000) 12.359 2.566 ( 2.150 7.085 0.000) 7.404 3.004 ( -3.068 -9.579 0.000) 10.059 3.090 ( -4.786 -5.229 0.000) 7.089 3.298 ( -4.908 -13.163 0.000) 14.048 3.351 ( 1.775 1.133 0.000) 2.105 3.389 ( -6.491 -2.478 0.000) 6.948 3.443 ( -0.236 1.015 0.000) 1.042 3.494 ( 0.229 0.561 0.000) 0.606 3.504 ( -0.451 -7.977 0.000) 7.990 3.668 ( -5.134 0.696 0.000) 5.180 3.759 ( 4.065 -1.879 0.000) 4.479 3.969 ( -2.359 -0.635 0.000) 2.443 4.083 ( 1.596 3.461 0.000) 3.812 4.142 ( 2.885 3.812 0.000) 4.781 4.260 ( 2.123 3.284 0.000) 3.910 4.397 ( -1.284 -0.242 0.000) 1.307 4.425 ( -0.788 -4.144 0.000) 4.219 4.458 ( 1.964 6.857 0.000) 7.133 4.504 ( -0.363 -3.770 0.000) 3.788 4.642 ( 2.383 0.317 0.000) 2.404 4.711 ( -0.861 2.099 0.000) 2.269 4.874 ( 0.373 5.052 0.000) 5.065 4.894 ( -1.848 -4.322 0.000) 4.701 4.968 ( -0.684 0.425 0.000) 0.806 5.017 ( 2.924 0.222 0.000) 2.932 5.174 ( -1.594 -3.205 0.000) 3.580 5.371 ( 2.032 3.580 0.000) 4.116 5.449 ( 0.360 0.413 0.000) 0.548 5.529 ( -1.585 -2.949 0.000) 3.348 5.733 ( -4.155 -1.923 0.000) 4.578 5.827 ( 1.694 -1.214 0.000) 2.084 6.283 ( 0.896 1.783 0.000) 1.996 12.681 ( -0.654 -1.108 0.000) 1.286 12.724 ( 0.356 0.528 0.000) 0.637 12.745 ( 0.233 0.468 0.000) 0.523 12.939 ( -0.621 -1.057 0.000) 1.226 12.994 ( 0.453 0.749 0.000) 0.876 13.075 ( -0.182 -0.373 0.000) 0.415 13.112 ( -0.205 0.417 0.000) 0.465 13.120 ( -0.467 -0.806 0.000) 0.931 13.138 ( 0.711 0.152 0.000) 0.727 13.142 ( 0.404 0.677 0.000) 0.788 13.151 ( 0.104 0.199 0.000) 0.225 13.173 ( 0.066 0.488 0.000) 0.492 17.324 ( -0.305 -1.450 0.000) 1.482 17.378 ( -0.823 0.775 0.000) 1.131 17.413 ( 0.505 -0.674 0.000) 0.842 17.495 ( -1.767 -2.485 0.000) 3.050 17.679 ( 1.790 2.288 0.000) 2.905 17.744 ( 0.892 1.733 0.000) 1.949 17.764 ( 0.101 0.085 0.000) 0.132 17.769 ( 0.076 0.270 0.000) 0.281 17.801 ( 0.171 0.087 0.000) 0.192 17.816 ( 0.460 1.044 0.000) 1.141 17.833 ( -0.126 -0.303 0.000) 0.329 17.914 ( -0.523 -0.905 0.000) 1.046 17.966 ( -0.224 -0.630 0.000) 0.669 17.994 ( -1.910 -0.713 0.000) 2.039 18.021 ( 0.317 -2.011 0.000) 2.036 18.089 ( 0.310 1.504 0.000) 1.536 18.185 ( 1.227 0.351 0.000) 1.276 18.213 ( -0.726 0.047 0.000) 0.727 27.428 ( -0.406 -0.583 0.000) 0.710 27.507 ( -1.118 -1.457 0.000) 1.837 27.553 ( 0.857 -0.189 0.000) 0.878 27.676 ( 0.793 4.732 0.000) 4.798 27.686 ( 1.748 0.732 0.000) 1.895 27.969 ( -1.741 -3.033 0.000) 3.498 28.851 ( -1.376 -2.384 0.000) 2.752 28.941 ( 0.701 1.216 0.000) 1.403 29.151 ( 2.551 4.361 0.000) 5.052 29.180 ( -1.166 -2.024 0.000) 2.336 29.282 ( 1.644 2.851 0.000) 3.292 29.721 ( -2.879 -4.590 0.000) 5.418 29.762 ( 2.744 4.753 0.000) 5.488 30.096 ( -5.536 -8.217 0.000) 9.908 30.172 ( -2.618 -4.535 0.000) 5.237 30.507 ( 5.573 7.261 0.000) 9.153 31.991 ( 1.331 4.298 0.000) 4.500 32.409 ( -0.207 -1.643 0.000) 1.656 35.871 ( -1.983 0.111 0.000) 1.986 35.901 ( 1.598 -1.306 0.000) 2.064 36.101 ( -2.006 -3.160 0.000) 3.743 36.403 ( 3.614 6.507 0.000) 7.444 36.907 ( -1.253 -2.195 0.000) 2.527 37.223 ( -0.497 -0.861 0.000) 0.994 ======================= Grid point 9 (6/40) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 3.187 4.518 0.000) 5.529 1.358 ( 6.531 12.049 0.000) 13.705 1.520 ( 8.402 13.752 0.000) 16.116 1.682 ( -3.738 6.738 0.000) 7.705 1.717 ( -5.154 -5.416 0.000) 7.476 1.803 ( 7.533 1.989 0.000) 7.791 1.946 ( -1.582 -7.415 0.000) 7.582 2.064 ( -2.983 -0.809 0.000) 3.090 2.168 ( 1.434 -7.967 0.000) 8.095 2.458 ( 3.815 4.205 0.000) 5.678 2.662 ( 1.275 7.204 0.000) 7.315 2.884 ( -3.197 -6.468 0.000) 7.215 2.985 ( 0.286 -3.159 0.000) 3.172 3.089 ( -3.023 -9.169 0.000) 9.655 3.289 ( -3.053 1.148 0.000) 3.262 3.361 ( -3.911 5.026 0.000) 6.369 3.422 ( -0.508 -5.107 0.000) 5.132 3.457 ( 1.991 -1.859 0.000) 2.724 3.505 ( 1.278 -1.150 0.000) 1.719 3.616 ( -4.271 5.776 0.000) 7.183 3.820 ( 2.761 -0.735 0.000) 2.857 3.909 ( 1.143 -6.286 0.000) 6.389 4.125 ( -0.114 2.452 0.000) 2.454 4.238 ( 1.905 5.398 0.000) 5.724 4.313 ( -0.072 1.476 0.000) 1.478 4.348 ( -2.207 0.049 0.000) 2.208 4.396 ( -2.429 -2.484 0.000) 3.474 4.421 ( 1.745 -1.950 0.000) 2.617 4.602 ( 2.248 4.356 0.000) 4.902 4.655 ( -0.132 -0.914 0.000) 0.923 4.747 ( 0.606 2.529 0.000) 2.600 4.813 ( -0.904 -5.206 0.000) 5.284 4.880 ( 1.486 -1.853 0.000) 2.375 4.962 ( -1.630 2.891 0.000) 3.319 5.123 ( 0.671 -4.356 0.000) 4.407 5.131 ( 1.844 6.134 0.000) 6.405 5.425 ( 0.407 2.183 0.000) 2.221 5.442 ( -1.794 0.533 0.000) 1.872 5.486 ( 0.224 -2.134 0.000) 2.146 5.595 ( -7.908 3.637 0.000) 8.705 5.875 ( 6.145 -7.450 0.000) 9.657 6.310 ( -0.030 1.523 0.000) 1.523 12.663 ( -0.080 -0.866 0.000) 0.870 12.731 ( -0.463 1.010 0.000) 1.111 12.755 ( 0.513 -0.049 0.000) 0.515 12.922 ( -0.206 -0.538 0.000) 0.576 13.010 ( 0.106 0.987 0.000) 0.993 13.063 ( 0.198 -1.419 0.000) 1.433 13.105 ( -0.041 -0.893 0.000) 0.894 13.115 ( -0.504 1.166 0.000) 1.270 13.150 ( 0.552 -0.541 0.000) 0.773 13.150 ( -0.294 0.695 0.000) 0.755 13.159 ( 0.354 0.086 0.000) 0.364 13.178 ( -0.051 0.566 0.000) 0.568 17.309 ( -0.302 -0.367 0.000) 0.475 17.374 ( -0.548 1.357 0.000) 1.464 17.414 ( 0.047 -0.659 0.000) 0.661 17.451 ( -0.253 -1.727 0.000) 1.745 17.730 ( 1.024 1.424 0.000) 1.754 17.764 ( 0.169 0.365 0.000) 0.402 17.765 ( -0.260 0.425 0.000) 0.499 17.779 ( 0.816 0.038 0.000) 0.817 17.797 ( -0.317 -0.758 0.000) 0.822 17.824 ( -0.534 1.055 0.000) 1.183 17.844 ( 0.934 0.215 0.000) 0.959 17.894 ( -0.558 -0.837 0.000) 1.006 17.954 ( -0.872 0.189 0.000) 0.892 17.962 ( -0.141 -0.682 0.000) 0.696 18.009 ( 0.720 -2.188 0.000) 2.303 18.112 ( -0.575 2.889 0.000) 2.946 18.191 ( -0.876 -0.300 0.000) 0.926 18.208 ( 1.304 -1.099 0.000) 1.705 27.430 ( 0.651 0.265 0.000) 0.702 27.471 ( -0.939 -1.451 0.000) 1.729 27.560 ( 0.074 -0.114 0.000) 0.136 27.691 ( -1.659 3.494 0.000) 3.868 27.777 ( 4.526 1.449 0.000) 4.752 27.893 ( -2.635 -3.450 0.000) 4.341 28.814 ( -0.206 -1.628 0.000) 1.641 28.966 ( -0.835 3.182 0.000) 3.290 29.142 ( 1.216 -4.541 0.000) 4.701 29.257 ( 3.036 4.250 0.000) 5.223 29.326 ( -0.430 3.107 0.000) 3.136 29.594 ( -7.374 1.375 0.000) 7.502 29.871 ( 3.120 4.325 0.000) 5.333 29.985 ( 6.524 -15.582 0.000) 16.892 30.067 ( -2.900 -4.506 0.000) 5.359 30.624 ( -2.671 9.901 0.000) 10.255 32.047 ( -1.755 7.002 0.000) 7.218 32.391 ( 2.650 -6.162 0.000) 6.708 35.850 ( -1.207 1.671 0.000) 2.062 35.905 ( -0.563 -0.053 0.000) 0.565 36.055 ( 3.101 -7.312 0.000) 7.942 36.515 ( -1.873 10.421 0.000) 10.588 36.858 ( 0.574 -4.806 0.000) 4.841 37.208 ( -0.261 -0.448 0.000) 0.519 ======================= Grid point 10 (7/40) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( -4.508 -0.859 0.000) 4.589 1.343 ( -14.120 0.821 0.000) 14.144 1.546 ( -18.445 -2.387 0.000) 18.599 1.636 ( -2.823 7.120 0.000) 7.660 1.732 ( 7.541 1.433 0.000) 7.676 1.841 ( -4.338 -5.355 0.000) 6.891 1.902 ( 5.391 0.410 0.000) 5.407 2.099 ( 4.625 0.510 0.000) 4.653 2.149 ( 4.712 -4.572 0.000) 6.566 2.452 ( -6.023 -1.028 0.000) 6.110 2.721 ( -7.903 0.809 0.000) 7.944 2.812 ( 7.528 1.085 0.000) 7.605 3.012 ( 4.582 -2.442 0.000) 5.192 3.073 ( 8.018 -1.234 0.000) 8.113 3.331 ( 3.886 3.321 0.000) 5.112 3.349 ( -3.078 5.639 0.000) 6.424 3.388 ( 1.838 -2.459 0.000) 3.069 3.464 ( 0.773 -1.982 0.000) 2.127 3.507 ( 0.552 -1.863 0.000) 1.943 3.638 ( -1.125 7.088 0.000) 7.177 3.782 ( -1.855 -3.836 0.000) 4.261 3.935 ( 5.445 -4.158 0.000) 6.851 4.132 ( -1.631 1.125 0.000) 1.981 4.235 ( -5.829 1.058 0.000) 5.924 4.309 ( -1.645 1.135 0.000) 1.998 4.345 ( 1.162 2.197 0.000) 2.486 4.405 ( 4.210 0.537 0.000) 4.244 4.414 ( 0.151 -2.521 0.000) 2.525 4.594 ( -5.543 0.402 0.000) 5.557 4.650 ( 0.242 -0.181 0.000) 0.302 4.745 ( -2.178 0.724 0.000) 2.296 4.810 ( 4.503 -1.610 0.000) 4.782 4.906 ( 3.491 -3.493 0.000) 4.938 4.970 ( -1.061 2.660 0.000) 2.864 5.105 ( -8.815 2.892 0.000) 9.278 5.119 ( 3.281 -2.800 0.000) 4.313 5.425 ( -2.075 0.731 0.000) 2.200 5.444 ( 0.350 2.130 0.000) 2.158 5.481 ( 1.624 -1.464 0.000) 2.186 5.613 ( 1.863 8.669 0.000) 8.867 5.867 ( 2.904 -9.470 0.000) 9.905 6.311 ( -1.211 0.747 0.000) 1.423 12.663 ( 0.799 -0.368 0.000) 0.880 12.730 ( -0.671 0.901 0.000) 1.123 12.756 ( -0.194 -0.461 0.000) 0.500 12.922 ( 0.577 -0.093 0.000) 0.584 13.010 ( -0.922 0.406 0.000) 1.007 13.063 ( 1.112 -0.867 0.000) 1.410 13.105 ( 0.794 -0.411 0.000) 0.894 13.118 ( -0.554 1.086 0.000) 1.219 13.145 ( -0.182 -0.716 0.000) 0.739 13.150 ( -0.462 0.596 0.000) 0.754 13.159 ( -0.245 -0.257 0.000) 0.355 13.180 ( -0.272 0.212 0.000) 0.345 17.306 ( 0.184 0.181 0.000) 0.258 17.384 ( -0.378 1.500 0.000) 1.547 17.404 ( 0.204 -0.814 0.000) 0.840 17.456 ( 1.836 -0.686 0.000) 1.960 17.724 ( -2.054 0.015 0.000) 2.054 17.764 ( -0.250 0.417 0.000) 0.487 17.767 ( -0.350 -0.057 0.000) 0.355 17.780 ( -0.451 -0.747 0.000) 0.873 17.795 ( 0.752 0.027 0.000) 0.753 17.826 ( -0.515 0.986 0.000) 1.112 17.843 ( -0.700 -0.746 0.000) 1.023 17.894 ( 1.003 0.064 0.000) 1.005 17.951 ( 0.359 0.367 0.000) 0.514 17.974 ( 1.134 0.578 0.000) 1.273 18.002 ( 1.032 -2.059 0.000) 2.304 18.114 ( -2.031 1.947 0.000) 2.814 18.184 ( 0.135 0.137 0.000) 0.192 18.214 ( 0.760 -1.240 0.000) 1.454 27.430 ( -0.520 -0.444 0.000) 0.684 27.472 ( 1.824 0.056 0.000) 1.825 27.556 ( -0.409 0.064 0.000) 0.414 27.692 ( -1.928 3.035 0.000) 3.596 27.779 ( -3.499 -3.226 0.000) 4.759 27.892 ( 4.343 0.600 0.000) 4.384 28.814 ( 1.513 -0.636 0.000) 1.641 28.966 ( -2.337 2.314 0.000) 3.289 29.142 ( 3.323 -3.323 0.000) 4.699 29.256 ( -5.222 -0.454 0.000) 5.241 29.326 ( -2.474 1.925 0.000) 3.135 29.598 ( 2.663 7.041 0.000) 7.528 29.871 ( -5.306 -0.539 0.000) 5.333 29.988 ( 10.668 -13.769 0.000) 17.418 30.067 ( 5.353 0.259 0.000) 5.359 30.616 ( -8.102 7.671 0.000) 11.157 32.060 ( -4.449 4.998 0.000) 6.691 32.382 ( 3.571 -5.454 0.000) 6.519 35.865 ( -0.003 3.169 0.000) 3.169 35.886 ( -0.628 -0.978 0.000) 1.162 36.058 ( 4.812 -6.150 0.000) 7.809 36.516 ( -7.993 6.793 0.000) 10.490 36.858 ( 3.868 -2.904 0.000) 4.837 37.208 ( 0.518 0.003 0.000) 0.518 ======================= Grid point 15 (8/40) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( -0.000 -0.000 0.000) 0.000 1.580 ( -4.096 -8.192 0.000) 9.159 1.580 ( 4.096 8.192 0.000) 9.159 1.745 ( 0.000 0.000 0.000) 0.000 1.763 ( -3.612 -7.224 0.000) 8.076 1.763 ( 3.612 7.224 0.000) 8.076 1.953 ( -3.849 -7.697 0.000) 8.606 1.953 ( 3.849 7.697 0.000) 8.606 2.060 ( -0.000 -0.000 0.000) 0.000 2.503 ( -0.000 -0.000 0.000) 0.000 2.743 ( -0.000 -0.000 0.000) 0.000 2.882 ( -2.946 -5.893 0.000) 6.588 2.882 ( 2.946 5.893 0.000) 6.588 2.986 ( -0.000 -0.000 0.000) 0.000 3.333 ( -1.174 -2.348 0.000) 2.625 3.333 ( 1.174 2.348 0.000) 2.625 3.431 ( -0.000 -0.000 0.000) 0.000 3.456 ( -1.483 -2.965 0.000) 3.315 3.456 ( 1.483 2.965 0.000) 3.315 3.741 ( -0.000 -0.000 0.000) 0.000 3.795 ( -0.849 -1.698 0.000) 1.898 3.795 ( 0.849 1.698 0.000) 1.898 4.157 ( -0.000 -0.000 0.000) 0.000 4.332 ( -1.558 -3.116 0.000) 3.484 4.332 ( 1.558 3.116 0.000) 3.484 4.332 ( -0.000 -0.000 0.000) 0.000 4.373 ( -0.999 -1.998 0.000) 2.233 4.373 ( 0.999 1.998 0.000) 2.233 4.641 ( -0.000 -0.000 0.000) 0.000 4.704 ( -2.400 -4.801 0.000) 5.367 4.704 ( 2.400 4.801 0.000) 5.367 4.815 ( -1.754 -3.508 0.000) 3.922 4.815 ( 1.754 3.508 0.000) 3.922 5.032 ( -1.738 -3.476 0.000) 3.886 5.032 ( 1.738 3.476 0.000) 3.886 5.220 ( -0.000 -0.000 0.000) 0.000 5.450 ( -0.000 -0.000 0.000) 0.000 5.453 ( -0.258 -0.516 0.000) 0.577 5.453 ( 0.258 0.516 0.000) 0.577 5.708 ( -3.163 -6.325 0.000) 7.072 5.708 ( 3.163 6.325 0.000) 7.072 6.327 ( -0.000 -0.000 0.000) 0.000 12.653 ( -0.000 -0.000 0.000) 0.000 12.749 ( -0.279 -0.557 0.000) 0.623 12.749 ( 0.279 0.557 0.000) 0.623 12.916 ( -0.000 -0.000 0.000) 0.000 13.034 ( -0.592 -1.185 0.000) 1.325 13.034 ( 0.592 1.185 0.000) 1.325 13.094 ( -0.000 -0.000 0.000) 0.000 13.135 ( -0.337 -0.674 0.000) 0.753 13.135 ( 0.337 0.674 0.000) 0.753 13.159 ( -0.067 -0.134 0.000) 0.150 13.159 ( 0.067 0.134 0.000) 0.150 13.185 ( -0.000 -0.000 0.000) 0.000 17.307 ( -0.000 -0.000 0.000) 0.000 17.399 ( -0.000 -0.000 0.000) 0.000 17.414 ( -0.780 -1.559 0.000) 1.743 17.414 ( 0.780 1.559 0.000) 1.743 17.757 ( -0.499 -0.997 0.000) 1.115 17.757 ( 0.499 0.997 0.000) 1.115 17.776 ( -0.237 -0.473 0.000) 0.529 17.776 ( 0.237 0.473 0.000) 0.529 17.785 ( -0.000 -0.000 0.000) 0.000 17.842 ( -0.215 -0.430 0.000) 0.481 17.842 ( 0.215 0.430 0.000) 0.481 17.882 ( -0.000 -0.000 0.000) 0.000 17.959 ( -0.200 -0.399 0.000) 0.446 17.959 ( 0.200 0.399 0.000) 0.446 17.979 ( -0.000 -0.000 0.000) 0.000 18.166 ( -0.982 -1.963 0.000) 2.195 18.166 ( 0.982 1.963 0.000) 2.195 18.193 ( 0.000 -0.000 0.000) 0.000 27.444 ( -0.492 -0.984 0.000) 1.100 27.444 ( 0.492 0.984 0.000) 1.100 27.559 ( -0.000 -0.000 0.000) 0.000 27.741 ( -0.000 -0.000 0.000) 0.000 27.818 ( -1.398 -2.795 0.000) 3.125 27.818 ( 1.398 2.795 0.000) 3.125 28.795 ( -0.000 -0.000 0.000) 0.000 29.047 ( -2.010 -4.019 0.000) 4.494 29.047 ( 2.010 4.019 0.000) 4.494 29.312 ( -0.000 -0.000 0.000) 0.000 29.361 ( -0.000 -0.000 0.000) 0.000 29.709 ( -4.480 -8.960 0.000) 10.018 29.709 ( 4.480 8.960 0.000) 10.018 29.967 ( -2.213 -4.426 0.000) 4.948 29.967 ( 2.213 4.426 0.000) 4.948 30.732 ( -0.000 -0.000 0.000) 0.000 32.223 ( -4.021 -8.042 0.000) 8.991 32.223 ( 4.021 8.042 0.000) 8.991 35.882 ( -0.000 -0.000 0.000) 0.000 35.933 ( -1.925 -3.850 0.000) 4.305 35.933 ( 1.925 3.850 0.000) 4.305 36.717 ( -3.869 -7.738 0.000) 8.651 36.717 ( 3.869 7.738 0.000) 8.651 37.203 ( 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 0.000 0.000 25.188) 25.188 0.480 ( -0.000 0.000 25.188) 25.188 0.882 ( 0.000 -0.000 45.629) 45.629 1.557 ( 0.000 0.000 -3.880) 3.880 1.557 ( 0.000 -0.000 -3.880) 3.880 1.950 ( 0.000 -0.000 1.158) 1.158 1.950 ( 0.000 -0.000 1.158) 1.158 2.226 ( 0.000 0.000 -2.741) 2.741 2.292 ( 0.000 0.000 7.931) 7.931 2.326 ( 0.000 0.000 9.333) 9.333 2.326 ( -0.000 0.000 9.333) 9.333 3.202 ( -0.000 0.000 -5.176) 5.176 3.202 ( 0.000 0.000 -5.176) 5.176 3.265 ( -0.000 0.000 -5.049) 5.049 3.265 ( 0.000 0.000 -5.049) 5.049 3.348 ( 0.000 0.000 -9.583) 9.583 3.624 ( 0.000 0.000 8.112) 8.112 3.671 ( 0.000 0.000 3.401) 3.401 3.671 ( 0.000 -0.000 3.401) 3.401 3.785 ( 0.000 0.000 -2.488) 2.488 3.785 ( -0.000 0.000 -2.488) 2.488 3.833 ( -0.000 -0.000 -4.362) 4.362 4.140 ( -0.000 0.000 8.547) 8.547 4.170 ( -0.000 0.000 0.526) 0.526 4.170 ( 0.000 -0.000 0.526) 0.526 4.470 ( -0.000 -0.000 6.254) 6.254 4.470 ( -0.000 0.000 6.254) 6.254 4.540 ( 0.000 -0.000 -3.199) 3.199 4.544 ( 0.000 0.000 -9.543) 9.543 4.544 ( -0.000 -0.000 -9.543) 9.543 4.567 ( -0.000 0.000 -0.034) 0.034 4.806 ( 0.000 0.000 8.953) 8.953 4.956 ( 0.000 0.000 -4.413) 4.413 5.055 ( 0.000 0.000 1.134) 1.134 5.055 ( 0.000 0.000 1.134) 1.134 5.211 ( 0.000 0.000 -3.297) 3.297 5.211 ( 0.000 0.000 -3.297) 3.297 5.451 ( 0.000 0.000 1.005) 1.005 5.568 ( 0.000 0.000 -3.044) 3.044 5.816 ( -0.000 -0.000 0.286) 0.286 5.816 ( 0.000 -0.000 0.286) 0.286 6.599 ( 0.000 0.000 -4.396) 4.396 12.723 ( -0.000 0.000 1.158) 1.158 12.723 ( -0.000 0.000 1.158) 1.158 12.786 ( -0.000 0.000 0.389) 0.389 12.970 ( -0.000 0.000 -0.657) 0.657 12.970 ( 0.000 -0.000 -0.657) 0.657 13.064 ( 0.000 -0.000 0.708) 0.708 13.076 ( 0.000 0.000 -3.090) 3.090 13.121 ( 0.000 0.000 -0.327) 0.327 13.121 ( 0.000 0.000 -0.327) 0.327 13.143 ( -0.000 0.000 -0.362) 0.362 13.143 ( 0.000 0.000 -0.362) 0.362 13.180 ( 0.000 -0.000 1.168) 1.168 17.371 ( -0.000 0.000 -0.269) 0.269 17.371 ( 0.000 -0.000 -0.269) 0.269 17.406 ( 0.000 0.000 -1.011) 1.011 17.406 ( 0.000 0.000 -1.011) 1.011 17.611 ( 0.000 0.000 0.308) 0.308 17.652 ( 0.000 0.000 0.016) 0.016 17.766 ( -0.000 -0.000 0.074) 0.074 17.766 ( 0.000 0.000 0.074) 0.074 17.786 ( 0.000 0.000 -0.419) 0.419 17.786 ( 0.000 -0.000 -0.419) 0.419 17.895 ( 0.000 0.000 0.077) 0.077 17.937 ( 0.000 0.000 0.203) 0.203 17.978 ( 0.000 -0.000 0.639) 0.639 18.045 ( -0.000 -0.000 0.068) 0.068 18.071 ( 0.000 0.000 0.641) 0.641 18.071 ( 0.000 0.000 0.641) 0.641 18.148 ( 0.000 0.000 -0.171) 0.171 18.148 ( 0.000 0.000 -0.171) 0.171 27.501 ( -0.000 0.000 0.728) 0.728 27.531 ( -0.000 -0.000 -0.224) 0.224 27.531 ( -0.000 0.000 -0.224) 0.224 27.556 ( -0.000 0.000 -0.155) 0.155 27.556 ( 0.000 0.000 -0.155) 0.155 28.008 ( -0.000 0.000 -2.592) 2.592 28.908 ( 0.000 0.000 -1.470) 1.470 28.908 ( 0.000 -0.000 -1.470) 1.470 29.060 ( 0.000 0.000 -0.064) 0.064 29.179 ( -0.000 -0.000 -2.808) 2.808 29.179 ( 0.000 0.000 -2.808) 2.808 29.913 ( 0.000 0.000 5.395) 5.395 29.913 ( 0.000 0.000 5.395) 5.395 30.168 ( 0.000 -0.000 -10.348) 10.348 30.317 ( -0.000 0.000 1.845) 1.845 30.317 ( -0.000 0.000 1.845) 1.845 32.549 ( 0.000 0.000 12.591) 12.591 33.686 ( 0.000 -0.000 1.508) 1.508 35.911 ( 0.000 0.000 0.141) 0.141 35.911 ( 0.000 0.000 0.141) 0.141 36.129 ( -0.000 0.000 -1.299) 1.299 36.129 ( 0.000 -0.000 -1.299) 1.299 36.271 ( 0.000 0.000 -0.542) 0.542 37.188 ( -0.000 0.000 -5.984) 5.984 ======================= Grid point 44 (10/40) ======================= q-point: ( 0.17 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 5.228 2.593 19.821) 20.663 0.588 ( 11.282 6.919 13.984) 19.254 1.195 ( 18.588 10.573 34.276) 40.399 1.577 ( 1.238 1.625 -1.426) 2.491 1.635 ( 6.733 3.124 -0.925) 7.480 1.945 ( -1.414 -1.617 0.119) 2.152 2.057 ( 4.836 5.964 -0.506) 7.695 2.094 ( -3.825 -4.710 2.636) 6.615 2.266 ( -0.193 -0.027 7.543) 7.546 2.358 ( 1.023 0.973 12.261) 12.341 2.432 ( 4.926 2.436 0.224) 5.500 3.117 ( -5.712 -2.628 -3.604) 7.247 3.139 ( -3.495 -2.242 -2.879) 5.053 3.255 ( -1.898 -2.424 -7.405) 8.020 3.319 ( 0.732 1.931 -7.458) 7.738 3.380 ( 2.790 1.102 -6.286) 6.965 3.533 ( -5.992 -2.662 5.270) 8.413 3.569 ( -5.651 -4.617 3.673) 8.170 3.650 ( -1.533 -1.258 3.530) 4.049 3.758 ( -2.518 2.975 -0.554) 3.937 3.792 ( 0.470 -3.178 -1.910) 3.738 3.927 ( 4.104 2.260 -2.492) 5.307 4.041 ( -4.950 -2.968 6.490) 8.686 4.137 ( -3.499 -2.026 1.190) 4.215 4.251 ( 4.179 2.408 1.155) 4.959 4.318 ( -1.708 -0.761 5.817) 6.110 4.465 ( -1.243 -1.638 -0.771) 2.196 4.506 ( -1.581 -0.312 -1.639) 2.299 4.544 ( 0.586 1.222 -2.193) 2.578 4.582 ( 2.654 0.681 -4.239) 5.048 4.699 ( 2.534 2.611 -2.646) 4.499 4.781 ( -0.464 -1.813 4.952) 5.294 4.933 ( -0.425 -2.552 -1.349) 2.918 4.980 ( -6.233 2.928 -0.236) 6.891 5.039 ( 1.623 -3.122 0.492) 3.553 5.211 ( -1.045 0.665 -1.448) 1.905 5.269 ( 3.804 1.346 -2.875) 4.955 5.475 ( 1.698 1.100 2.741) 3.406 5.559 ( -0.880 -0.477 -1.916) 2.162 5.794 ( -2.240 -2.874 1.572) 3.969 5.852 ( 2.085 2.706 -0.826) 3.515 6.358 ( -9.892 -5.781 5.177) 12.573 12.712 ( -0.762 -0.438 1.222) 1.505 12.726 ( 0.205 0.116 1.170) 1.193 12.764 ( -0.584 -0.336 1.685) 1.814 12.956 ( -0.985 -0.567 -0.288) 1.173 12.976 ( 0.472 0.270 -0.688) 0.877 13.072 ( 0.501 0.420 0.124) 0.665 13.078 ( 0.143 -0.071 -2.789) 2.793 13.121 ( -0.031 -0.053 -0.576) 0.579 13.125 ( 0.307 0.246 -0.515) 0.648 13.139 ( -0.312 -0.180 -0.098) 0.373 13.147 ( 0.308 0.180 -0.185) 0.402 13.179 ( -0.053 -0.042 0.869) 0.872 17.347 ( -1.809 -0.530 -0.369) 1.921 17.369 ( 0.156 -0.679 -0.351) 0.780 17.397 ( -0.828 -0.314 -2.589) 2.736 17.428 ( 0.450 0.338 -4.667) 4.700 17.636 ( 1.756 1.084 -0.073) 2.065 17.669 ( 0.912 0.475 -2.352) 2.567 17.771 ( 0.486 0.135 0.278) 0.576 17.789 ( -0.040 0.984 -0.076) 0.988 17.794 ( 1.079 -0.229 0.002) 1.103 17.811 ( 1.737 1.009 1.338) 2.414 17.889 ( -0.400 -0.201 2.393) 2.435 17.933 ( -0.375 -0.219 0.451) 0.626 17.978 ( -0.168 -0.074 0.539) 0.570 18.017 ( -1.483 -1.286 0.007) 1.963 18.060 ( -1.116 1.167 0.654) 1.742 18.071 ( 0.481 -1.298 0.496) 1.471 18.164 ( 0.903 0.950 -0.330) 1.351 18.180 ( 1.595 0.616 -1.752) 2.448 27.454 ( -1.681 -1.011 0.633) 2.061 27.534 ( 0.426 -1.052 -0.133) 1.142 27.542 ( -1.413 1.211 -0.181) 1.870 27.592 ( 2.851 0.179 -1.354) 3.162 27.613 ( 3.547 2.828 -1.951) 4.938 27.981 ( -2.055 -1.186 -2.808) 3.676 28.910 ( 0.233 0.251 -1.275) 1.321 28.950 ( 0.661 0.198 1.490) 1.642 29.028 ( -0.131 -0.069 -2.042) 2.047 29.173 ( -0.889 0.562 -3.410) 3.569 29.208 ( 3.136 0.726 -3.133) 4.491 29.791 ( -6.061 -4.228 7.606) 10.605 29.884 ( -2.696 -0.069 6.972) 7.475 30.119 ( -2.725 -2.752 -10.305) 11.009 30.350 ( 3.886 -1.937 2.065) 4.808 30.356 ( -0.475 4.436 3.051) 5.405 32.546 ( -1.578 -1.205 13.987) 14.128 32.727 ( -30.412 -17.305 46.461) 58.163 35.890 ( -1.086 -1.737 0.223) 2.060 35.911 ( -0.507 0.954 0.468) 1.177 36.140 ( 0.776 0.328 -1.417) 1.648 36.288 ( 1.348 0.747 -1.272) 1.998 36.623 ( 14.610 8.450 -20.804) 26.789 37.172 ( -1.143 -0.660 -6.267) 6.405 ======================= Grid point 45 (11/40) ======================= q-point: ( 0.33 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 6.349 2.902 15.205) 16.731 0.976 ( 17.611 10.887 -1.375) 20.750 1.540 ( 8.132 0.819 10.681) 13.450 1.643 ( 0.363 7.309 5.724) 9.291 1.779 ( -6.081 -5.665 3.960) 9.206 1.846 ( 10.573 2.444 8.149) 13.571 2.061 ( -0.146 4.453 2.086) 4.920 2.155 ( 1.493 -0.742 2.879) 3.327 2.350 ( -2.742 0.143 12.193) 12.498 2.366 ( 6.831 2.244 4.076) 8.265 2.524 ( 4.380 1.256 -4.815) 6.629 2.957 ( -8.915 -1.394 -1.121) 9.093 3.054 ( -2.315 -3.813 -1.600) 4.739 3.187 ( -1.760 -3.613 -3.893) 5.596 3.297 ( -4.343 0.788 -0.633) 4.459 3.392 ( -2.073 -1.773 -0.693) 2.815 3.443 ( -1.623 -2.814 4.925) 5.900 3.466 ( 0.075 0.990 -1.768) 2.027 3.609 ( -2.656 0.578 5.924) 6.518 3.645 ( -5.187 -4.726 3.084) 7.665 3.797 ( 1.031 1.450 -1.140) 2.113 3.976 ( -0.160 -1.825 -2.858) 3.395 4.027 ( 2.330 2.783 -5.677) 6.738 4.110 ( 1.560 -0.665 -0.588) 1.795 4.308 ( 0.077 0.615 2.914) 2.980 4.313 ( -0.316 0.601 -2.836) 2.916 4.405 ( -0.307 -2.555 0.766) 2.685 4.460 ( -3.625 -0.507 0.094) 3.662 4.604 ( 2.081 2.771 -1.596) 3.815 4.641 ( 2.806 0.368 0.947) 2.985 4.666 ( -2.976 -0.305 -8.891) 9.381 4.823 ( 4.959 -3.715 0.898) 6.261 4.895 ( -4.045 2.155 -0.064) 4.584 4.946 ( -0.666 2.982 -0.765) 3.150 5.048 ( 1.950 -1.810 0.099) 2.663 5.195 ( -0.740 0.402 1.106) 1.390 5.345 ( 2.602 1.305 -3.361) 4.446 5.501 ( -0.398 -0.318 5.388) 5.412 5.542 ( -0.189 0.995 1.523) 1.829 5.677 ( -4.320 -5.634 6.856) 9.870 5.926 ( 1.936 3.527 -1.971) 4.480 6.224 ( -2.364 -2.015 -4.702) 5.635 12.693 ( -0.699 -0.401 1.346) 1.569 12.728 ( -0.014 -0.014 1.168) 1.169 12.767 ( 0.484 0.284 1.373) 1.483 12.933 ( -0.763 -0.442 -0.004) 0.882 12.990 ( 0.592 0.335 -0.625) 0.924 13.073 ( -0.528 0.195 -2.166) 2.238 13.083 ( 0.443 -0.378 -0.208) 0.619 13.117 ( -0.242 -0.349 -0.821) 0.924 13.132 ( -0.095 0.543 -0.506) 0.748 13.140 ( 0.577 0.195 -0.362) 0.708 13.157 ( 0.460 0.228 -0.118) 0.527 13.176 ( -0.240 -0.206 0.239) 0.397 17.312 ( -1.328 -0.298 -0.543) 1.465 17.363 ( 0.008 -0.816 -1.136) 1.399 17.375 ( -0.929 -0.377 -3.386) 3.532 17.431 ( -0.069 0.085 -3.183) 3.185 17.676 ( 0.830 1.045 -2.732) 3.040 17.692 ( 1.342 0.298 -2.084) 2.497 17.786 ( 1.046 0.037 0.511) 1.165 17.798 ( -0.151 1.156 -0.207) 1.184 17.812 ( 0.755 0.198 1.230) 1.456 17.829 ( 0.024 -0.310 1.443) 1.476 17.886 ( 0.145 0.345 4.028) 4.045 17.920 ( -0.663 -0.451 1.131) 1.386 17.965 ( -0.862 -0.545 0.507) 1.139 17.982 ( -0.758 -1.182 0.063) 1.405 18.055 ( -1.043 1.103 0.505) 1.600 18.072 ( 1.131 -0.759 1.042) 1.714 18.183 ( -0.024 0.593 -0.414) 0.723 18.204 ( 0.926 0.106 -1.564) 1.821 27.434 ( 0.016 -0.054 0.609) 0.612 27.502 ( -1.632 -1.129 0.150) 1.990 27.551 ( 0.116 0.942 -0.159) 0.963 27.626 ( 1.124 -0.092 -1.760) 2.090 27.714 ( 4.324 2.617 -2.052) 5.455 27.917 ( -3.304 -1.903 -3.039) 4.876 28.905 ( -2.048 -1.252 4.378) 4.993 28.924 ( 0.635 0.677 -0.430) 1.023 29.081 ( 2.864 -0.388 -4.885) 5.676 29.171 ( -1.505 3.899 -5.415) 6.841 29.297 ( 6.392 -0.322 -0.319) 6.408 29.633 ( -7.530 -4.198 2.786) 9.061 29.861 ( -0.829 3.344 5.977) 6.899 30.035 ( -1.953 -5.108 -8.389) 10.014 30.365 ( 1.299 -2.307 5.595) 6.190 30.410 ( 0.253 4.491 2.106) 4.967 32.302 ( -6.507 -4.777 28.614) 29.731 32.592 ( 0.630 1.140 14.717) 14.775 35.851 ( -1.019 -1.518 0.392) 1.870 35.912 ( -0.499 0.951 1.293) 1.680 36.156 ( 0.675 0.165 -1.601) 1.745 36.324 ( 1.517 0.770 -2.737) 3.222 36.797 ( 2.949 1.720 -10.760) 11.288 37.142 ( -1.214 -0.699 -7.369) 7.501 ======================= Grid point 46 (12/40) ======================= q-point: (-0.50 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 0.000 0.000 13.332) 13.332 1.299 ( 0.000 0.000 1.263) 1.263 1.502 ( 0.000 0.000 -9.007) 9.007 1.592 ( 0.000 0.000 2.918) 2.918 1.780 ( 0.000 -0.000 9.883) 9.883 2.002 ( 0.000 0.000 8.716) 8.716 2.094 ( 0.000 0.000 3.124) 3.124 2.188 ( -0.000 0.000 19.557) 19.557 2.280 ( 0.000 0.000 6.312) 6.312 2.427 ( 0.000 0.000 -3.757) 3.757 2.621 ( 0.000 0.000 -0.144) 0.144 2.830 ( 0.000 0.000 -3.622) 3.622 3.005 ( 0.000 -0.000 -1.154) 1.154 3.149 ( 0.000 0.000 4.013) 4.013 3.241 ( 0.000 0.000 -1.855) 1.855 3.367 ( 0.000 0.000 7.168) 7.168 3.427 ( 0.000 0.000 1.932) 1.932 3.471 ( 0.000 0.000 -4.155) 4.155 3.552 ( 0.000 0.000 0.211) 0.211 3.602 ( 0.000 0.000 6.801) 6.801 3.826 ( 0.000 0.000 -0.043) 0.043 3.951 ( 0.000 0.000 -5.631) 5.631 4.071 ( 0.000 0.000 -10.151) 10.151 4.128 ( 0.000 0.000 1.807) 1.807 4.297 ( 0.000 -0.000 -2.986) 2.986 4.321 ( -0.000 0.000 2.240) 2.240 4.402 ( 0.000 0.000 0.679) 0.679 4.408 ( 0.000 0.000 0.282) 0.282 4.629 ( 0.000 0.000 -12.058) 12.058 4.646 ( 0.000 -0.000 -1.522) 1.522 4.671 ( 0.000 -0.000 2.267) 2.267 4.843 ( 0.000 -0.000 -3.816) 3.816 4.875 ( -0.000 0.000 3.110) 3.110 4.959 ( 0.000 0.000 1.144) 1.144 5.058 ( 0.000 0.000 -2.857) 2.857 5.198 ( 0.000 0.000 2.412) 2.412 5.375 ( 0.000 0.000 -3.770) 3.770 5.486 ( 0.000 0.000 5.042) 5.042 5.550 ( 0.000 0.000 6.488) 6.488 5.597 ( 0.000 0.000 8.035) 8.035 5.967 ( 0.000 -0.000 -1.543) 1.543 6.195 ( 0.000 0.000 -9.483) 9.483 12.684 ( 0.000 0.000 1.407) 1.407 12.728 ( 0.000 0.000 1.151) 1.151 12.774 ( 0.000 0.000 1.296) 1.296 12.924 ( 0.000 0.000 0.069) 0.069 12.998 ( 0.000 0.000 -0.533) 0.533 13.067 ( 0.000 0.000 -2.028) 2.028 13.085 ( 0.000 0.000 -0.259) 0.259 13.112 ( 0.000 0.000 -0.517) 0.517 13.134 ( 0.000 0.000 -0.591) 0.591 13.150 ( 0.000 0.000 -0.697) 0.697 13.165 ( 0.000 0.000 0.254) 0.254 13.168 ( 0.000 0.000 -0.486) 0.486 17.299 ( 0.000 0.000 -0.658) 0.658 17.355 ( 0.000 0.000 -3.511) 3.511 17.365 ( 0.000 0.000 -1.158) 1.158 17.430 ( 0.000 0.000 -2.638) 2.638 17.687 ( 0.000 0.000 -4.218) 4.218 17.709 ( 0.000 0.000 -1.560) 1.560 17.799 ( -0.000 0.000 -0.498) 0.498 17.805 ( 0.000 -0.000 0.372) 0.372 17.820 ( -0.000 0.000 1.826) 1.826 17.821 ( 0.000 0.000 2.331) 2.331 17.896 ( 0.000 0.000 3.673) 3.673 17.905 ( 0.000 0.000 1.453) 1.453 17.950 ( 0.000 0.000 0.483) 0.483 17.969 ( 0.000 0.000 0.155) 0.155 18.051 ( 0.000 0.000 0.471) 0.471 18.082 ( 0.000 -0.000 1.302) 1.302 18.182 ( 0.000 0.000 -0.467) 0.467 18.214 ( 0.000 0.000 -1.330) 1.330 27.442 ( 0.000 -0.000 0.444) 0.444 27.472 ( 0.000 0.000 0.374) 0.374 27.557 ( 0.000 0.000 -0.088) 0.088 27.635 ( 0.000 0.000 -1.550) 1.550 27.799 ( 0.000 0.000 -2.120) 2.120 27.844 ( -0.000 -0.000 -3.188) 3.188 28.880 ( 0.000 0.000 4.193) 4.193 28.936 ( 0.000 0.000 0.497) 0.497 29.098 ( 0.000 0.000 -5.631) 5.631 29.186 ( 0.000 0.000 -7.041) 7.041 29.409 ( 0.000 0.000 8.565) 8.565 29.479 ( 0.000 -0.000 -4.566) 4.566 29.896 ( 0.000 0.000 4.096) 4.096 29.969 ( 0.000 0.000 -7.407) 7.407 30.363 ( 0.000 0.000 6.219) 6.219 30.438 ( 0.000 0.000 2.075) 2.075 32.229 ( 0.000 0.000 23.102) 23.102 32.607 ( 0.000 0.000 14.063) 14.063 35.833 ( 0.000 0.000 0.469) 0.469 35.912 ( 0.000 0.000 1.684) 1.684 36.164 ( 0.000 -0.000 -1.675) 1.675 36.344 ( 0.000 0.000 -3.560) 3.560 36.827 ( 0.000 0.000 -7.086) 7.086 37.125 ( 0.000 0.000 -8.152) 8.152 ======================= Grid point 51 (13/40) ======================= q-point: ( 0.17 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 3.697 7.836 17.277) 19.328 0.857 ( 10.753 17.301 -0.089) 20.370 1.476 ( 5.326 12.855 17.500) 22.358 1.665 ( 9.686 2.636 4.971) 11.202 1.737 ( 0.369 10.114 7.342) 12.503 1.891 ( -9.823 -4.465 0.798) 10.820 1.966 ( 4.859 -4.402 0.562) 6.581 2.233 ( -1.555 -2.477 4.830) 5.646 2.262 ( 5.084 10.201 -0.769) 11.424 2.351 ( -0.435 -1.745 14.633) 14.744 2.521 ( 2.136 5.478 -2.612) 6.433 2.985 ( -2.103 -9.085 -0.867) 9.366 3.064 ( -4.732 -4.144 -2.274) 6.689 3.226 ( -3.795 -2.923 -5.927) 7.621 3.331 ( 3.463 -0.421 -4.073) 5.363 3.414 ( -0.969 0.580 -0.262) 1.159 3.437 ( -1.962 -3.675 2.585) 4.903 3.487 ( -2.921 -1.859 0.007) 3.463 3.591 ( -0.882 -3.602 7.288) 8.177 3.719 ( -0.664 -2.848 1.066) 3.113 3.790 ( -1.662 -2.346 2.732) 3.966 3.943 ( -1.270 -1.001 -3.349) 3.719 4.025 ( 2.082 3.511 -2.692) 4.890 4.115 ( -0.131 1.225 -1.372) 1.844 4.297 ( 0.666 0.035 -2.996) 3.069 4.305 ( 0.345 0.194 3.514) 3.537 4.425 ( -2.529 -1.140 0.247) 2.785 4.492 ( -0.472 -3.602 -0.668) 3.694 4.571 ( 2.620 2.924 -2.242) 4.521 4.615 ( 0.049 1.322 -0.713) 1.503 4.714 ( 2.146 -2.325 0.179) 3.169 4.775 ( -5.458 1.711 -5.657) 8.045 4.889 ( 2.451 1.004 1.726) 3.161 4.976 ( 3.255 -1.354 -0.615) 3.579 5.067 ( -2.541 2.524 1.116) 3.752 5.164 ( -0.438 -3.303 0.353) 3.351 5.331 ( 1.737 3.521 -3.822) 5.479 5.517 ( 1.017 2.041 5.199) 5.677 5.542 ( 0.196 -1.198 0.998) 1.572 5.778 ( -8.832 1.540 -0.184) 8.967 5.831 ( 6.243 -5.123 3.157) 8.671 6.251 ( -2.089 -2.827 -2.331) 4.217 12.694 ( -0.619 -1.076 1.304) 1.801 12.735 ( 0.318 0.563 1.179) 1.344 12.761 ( 0.093 0.152 1.443) 1.454 12.938 ( -0.573 -0.991 -0.059) 1.147 12.988 ( 0.444 0.782 -0.667) 1.120 13.068 ( -0.212 -0.672 -1.248) 1.433 13.091 ( 0.228 0.967 -1.201) 1.559 13.116 ( -0.568 -0.684 -0.519) 1.030 13.127 ( 0.480 0.055 -0.968) 1.082 13.143 ( 0.274 0.546 -0.146) 0.628 13.153 ( 0.192 0.364 -0.042) 0.414 13.178 ( -0.116 -0.109 0.388) 0.419 17.320 ( -0.370 -1.499 -0.385) 1.591 17.370 ( -1.118 -0.023 -1.560) 1.920 17.380 ( -0.009 -0.660 -2.937) 3.010 17.427 ( -0.052 -0.399 -3.499) 3.522 17.668 ( 1.336 1.365 -0.935) 2.126 17.683 ( 0.153 1.074 -3.420) 3.587 17.778 ( 0.102 0.589 0.448) 0.747 17.794 ( 0.799 0.342 0.182) 0.888 17.818 ( 0.744 0.959 0.156) 1.224 17.827 ( -0.035 0.767 1.916) 2.064 17.881 ( -0.110 -0.528 3.861) 3.898 17.924 ( -0.401 -0.624 0.921) 1.182 17.972 ( -0.202 -0.610 0.510) 0.820 17.995 ( -1.758 -0.663 0.159) 1.885 18.029 ( 0.231 -1.748 0.799) 1.936 18.095 ( 0.341 1.472 0.586) 1.620 18.179 ( 1.134 0.293 -0.724) 1.377 18.195 ( -0.351 0.629 -1.322) 1.505 27.434 ( -0.406 -0.599 0.648) 0.971 27.508 ( -1.023 -1.430 0.136) 1.763 27.552 ( 0.849 -0.038 -0.105) 0.856 27.641 ( 0.202 2.848 -3.023) 4.158 27.667 ( 2.662 3.163 -0.940) 4.239 27.937 ( -1.752 -3.037 -3.014) 4.623 28.911 ( -1.519 -2.840 4.378) 5.435 28.929 ( 0.854 1.403 -1.183) 2.024 29.066 ( 0.595 3.153 -4.528) 5.550 29.184 ( 3.736 -2.514 -2.125) 4.979 29.253 ( -1.032 6.434 -4.216) 7.762 29.708 ( -3.280 -3.687 5.380) 7.300 29.850 ( 2.149 -4.747 2.722) 5.879 30.036 ( -5.962 -2.454 -5.211) 8.290 30.253 ( -2.033 -4.694 6.001) 7.885 30.511 ( 4.951 6.932 0.303) 8.524 32.396 ( -6.348 -8.219 33.955) 35.508 32.546 ( 0.537 -1.485 13.381) 13.474 35.877 ( -2.139 0.345 0.531) 2.231 35.906 ( 2.015 -1.307 0.629) 2.482 36.092 ( -2.049 -2.914 -0.867) 3.667 36.379 ( 3.264 5.810 -2.405) 7.084 36.758 ( 1.940 3.320 -13.286) 13.831 37.150 ( -0.777 -1.348 -7.028) 7.198 ======================= Grid point 52 (14/40) ======================= q-point: ( 0.33 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 1.656 6.278 16.096) 17.356 1.229 ( 11.157 12.202 -3.988) 17.007 1.576 ( -2.257 -3.522 -2.909) 5.095 1.657 ( -9.278 4.634 0.687) 10.394 1.821 ( 1.914 3.774 7.120) 8.282 1.930 ( 6.286 3.406 7.673) 10.488 2.034 ( 6.561 0.367 14.798) 16.191 2.134 ( -0.717 -8.223 -0.985) 8.313 2.283 ( -4.210 -4.050 18.586) 19.483 2.434 ( 3.353 4.807 -2.224) 6.268 2.630 ( 2.668 7.477 -2.683) 8.380 2.880 ( -4.143 -5.886 -0.620) 7.225 2.926 ( -0.423 -5.963 -2.569) 6.507 3.112 ( -1.639 -5.168 1.987) 5.775 3.349 ( -3.954 4.362 0.648) 5.923 3.379 ( 0.238 0.949 4.580) 4.683 3.420 ( -0.086 -0.113 -1.086) 1.095 3.490 ( 0.716 0.952 -0.660) 1.362 3.550 ( -0.634 -3.325 7.191) 7.948 3.633 ( -3.771 2.089 1.835) 4.685 3.805 ( 3.400 -1.322 -1.635) 3.998 3.872 ( -0.730 -6.331 -3.275) 7.166 4.126 ( 0.993 2.554 0.063) 2.741 4.136 ( -0.048 6.230 -9.761) 11.580 4.292 ( -0.805 -1.563 -3.036) 3.508 4.318 ( 2.120 -0.125 0.010) 2.123 4.382 ( -1.589 -0.632 0.873) 1.920 4.427 ( -1.548 -2.870 -0.209) 3.268 4.600 ( -0.106 -1.139 -7.862) 7.945 4.661 ( 1.008 -0.320 1.243) 1.632 4.670 ( 0.842 -1.312 -2.257) 2.743 4.775 ( -0.090 2.046 0.886) 2.232 4.936 ( 1.060 0.733 1.488) 1.968 5.007 ( -1.814 0.838 0.616) 2.092 5.048 ( -0.504 3.119 -4.523) 5.517 5.153 ( 2.439 -2.798 1.202) 3.901 5.391 ( 0.685 2.504 -3.325) 4.219 5.507 ( -1.309 0.895 4.160) 4.452 5.572 ( 1.584 -1.410 7.753) 8.037 5.631 ( -6.990 3.370 3.915) 8.692 5.873 ( 4.797 -7.387 0.674) 8.834 6.220 ( -0.978 1.158 -8.450) 8.584 12.677 ( -0.062 -0.861 1.386) 1.633 12.742 ( -0.466 1.042 1.164) 1.631 12.769 ( 0.486 -0.115 1.298) 1.390 12.922 ( -0.187 -0.535 0.048) 0.569 13.004 ( 0.160 1.018 -0.600) 1.192 13.054 ( 0.012 -1.230 -0.997) 1.583 13.099 ( -0.308 0.469 -0.825) 0.998 13.102 ( 0.008 -0.202 -0.723) 0.751 13.133 ( 0.277 -0.346 -1.119) 1.204 13.154 ( -0.035 0.731 -0.248) 0.772 13.161 ( 0.434 0.188 -0.023) 0.474 13.173 ( -0.303 -0.078 -0.300) 0.433 17.304 ( -0.386 -0.368 -0.581) 0.789 17.353 ( -0.207 -0.566 -3.901) 3.947 17.374 ( -0.538 0.812 -1.237) 1.574 17.422 ( 0.293 -0.904 -2.261) 2.453 17.690 ( -0.070 0.378 -3.691) 3.711 17.702 ( 0.879 0.513 -2.285) 2.502 17.789 ( 0.419 0.334 0.066) 0.540 17.811 ( 0.380 0.079 0.698) 0.799 17.822 ( -0.120 0.083 1.982) 1.987 17.839 ( -0.696 1.760 1.558) 2.452 17.883 ( 1.206 -0.550 3.536) 3.776 17.905 ( -0.742 -1.074 1.406) 1.919 17.960 ( -1.047 0.269 0.436) 1.166 17.965 ( -0.046 -0.574 0.330) 0.664 18.020 ( 0.705 -1.927 1.051) 2.305 18.117 ( -0.449 2.590 0.508) 2.677 18.185 ( -0.613 -0.368 -0.702) 1.002 18.199 ( 1.077 -0.681 -0.868) 1.542 27.434 ( 0.573 0.230 0.530) 0.814 27.474 ( -0.870 -1.412 0.325) 1.690 27.560 ( 0.054 0.055 0.059) 0.097 27.664 ( -1.040 3.180 -2.230) 4.021 27.756 ( 4.129 1.574 -1.912) 4.815 27.861 ( -2.694 -3.311 -2.953) 5.191 28.867 ( -0.345 -1.663 4.238) 4.565 28.967 ( -0.083 2.995 0.066) 2.997 29.080 ( 0.383 -0.219 -4.325) 4.347 29.204 ( -0.223 -1.949 -4.974) 5.347 29.356 ( 4.719 8.295 -1.068) 9.603 29.584 ( -7.979 -1.356 2.355) 8.429 29.820 ( 3.380 -11.122 -5.993) 13.078 29.971 ( -0.616 3.425 3.598) 5.005 30.189 ( 2.013 -7.743 7.174) 10.746 30.625 ( -1.965 8.798 -0.191) 9.017 32.291 ( -3.886 3.527 22.825) 23.421 32.544 ( 2.816 -5.346 14.802) 15.988 35.855 ( -1.329 1.807 0.507) 2.299 35.918 ( -0.177 -0.203 1.458) 1.483 36.045 ( 2.788 -6.881 -1.024) 7.495 36.476 ( -2.201 9.782 -3.872) 10.749 36.782 ( 1.824 -3.346 -7.445) 8.364 37.126 ( -0.436 -0.650 -8.042) 8.080 ======================= Grid point 53 (15/40) ======================= q-point: (-0.50 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( -5.756 1.559 15.798) 16.886 1.222 ( -16.667 -3.361 -4.120) 17.494 1.564 ( 6.154 1.579 -4.381) 7.718 1.679 ( -2.780 8.691 4.312) 10.092 1.820 ( -3.553 1.609 9.105) 9.906 1.955 ( -0.130 -7.019 -1.486) 7.176 1.982 ( -6.381 -2.994 13.597) 15.315 2.160 ( 3.920 -5.025 5.585) 8.474 2.262 ( 5.382 3.264 17.314) 18.423 2.448 ( -4.369 -1.086 0.112) 4.504 2.650 ( -8.382 1.004 -5.485) 10.068 2.817 ( 6.106 0.619 0.984) 6.215 2.965 ( 6.785 -1.811 -3.572) 7.879 3.121 ( 6.441 -1.902 4.281) 7.964 3.331 ( -3.566 4.981 -1.868) 6.404 3.387 ( -0.587 -0.100 4.142) 4.184 3.433 ( 1.621 1.806 3.149) 3.975 3.473 ( -1.668 0.377 -3.007) 3.459 3.542 ( 1.815 -1.311 6.882) 7.237 3.658 ( 1.170 4.466 1.539) 4.867 3.774 ( -0.501 -4.045 -0.893) 4.173 3.894 ( 5.746 -3.021 -3.902) 7.574 4.107 ( -4.666 1.979 -5.709) 7.634 4.170 ( -2.953 1.477 -2.466) 4.121 4.280 ( 1.137 -0.343 -4.472) 4.627 4.315 ( -1.356 -1.007 0.154) 1.696 4.393 ( 3.830 0.016 0.329) 3.844 4.421 ( 1.558 0.399 -0.362) 1.648 4.598 ( 0.833 0.154 -1.965) 2.140 4.621 ( -1.188 -1.528 -3.551) 4.044 4.716 ( 1.270 -0.946 -1.854) 2.438 4.770 ( -0.488 0.121 -0.663) 0.832 4.945 ( -1.371 -1.125 -0.168) 1.782 4.973 ( -2.693 3.461 1.242) 4.558 5.079 ( -0.366 2.813 -2.408) 3.721 5.139 ( 0.943 -4.575 1.176) 4.817 5.389 ( -2.498 0.724 -3.685) 4.511 5.514 ( 0.274 1.919 4.267) 4.687 5.545 ( -0.847 -0.449 6.251) 6.324 5.684 ( 3.363 7.407 8.028) 11.429 5.842 ( 1.928 -9.442 -2.439) 9.940 6.225 ( -0.071 1.192 -7.943) 8.032 12.677 ( 0.775 -0.376 1.377) 1.625 12.742 ( -0.666 0.926 1.206) 1.660 12.769 ( -0.147 -0.479 1.264) 1.360 12.922 ( 0.559 -0.106 0.042) 0.571 13.004 ( -0.961 0.371 -0.554) 1.169 13.053 ( 0.961 -0.578 -1.092) 1.566 13.101 ( 0.324 0.080 -0.495) 0.597 13.105 ( -0.119 0.271 -1.013) 1.055 13.129 ( -0.121 -0.388 -1.085) 1.158 13.153 ( -0.573 0.345 -0.157) 0.687 13.162 ( -0.402 -0.246 0.014) 0.471 13.173 ( 0.289 0.209 -0.443) 0.569 17.301 ( 0.244 0.234 -0.565) 0.658 17.354 ( 0.806 -0.161 -4.332) 4.409 17.379 ( -0.256 0.889 -0.565) 1.084 17.420 ( 0.562 -0.767 -2.551) 2.722 17.685 ( -0.721 0.204 -3.194) 3.281 17.706 ( -0.517 -0.438 -2.740) 2.823 17.790 ( -0.363 -0.290 0.212) 0.511 17.806 ( -0.624 0.067 0.712) 0.949 17.824 ( -0.233 0.018 2.255) 2.267 17.840 ( -0.778 1.407 1.078) 1.936 17.880 ( -0.219 -1.118 3.121) 3.323 17.907 ( 1.213 -0.032 1.734) 2.116 17.957 ( 0.446 0.312 0.481) 0.726 17.976 ( 0.992 0.553 0.318) 1.179 18.014 ( 0.853 -1.733 1.151) 2.249 18.119 ( -1.829 1.671 0.519) 2.531 18.179 ( 0.145 0.039 -0.509) 0.530 18.202 ( 0.422 -0.986 -1.077) 1.520 27.435 ( -0.455 -0.404 0.547) 0.818 27.474 ( 1.718 0.040 0.276) 1.740 27.556 ( -0.494 0.145 0.104) 0.526 27.668 ( -1.824 2.419 -2.096) 3.683 27.756 ( -3.521 -2.860 -2.113) 5.004 27.861 ( 4.220 0.688 -2.895) 5.163 28.867 ( 1.617 -0.542 4.286) 4.613 28.963 ( -2.670 1.589 -0.414) 3.134 29.107 ( 2.703 -1.498 -3.072) 4.357 29.154 ( -3.306 1.054 -5.556) 6.550 29.411 ( -8.094 -2.670 -0.312) 8.529 29.561 ( 7.012 8.339 0.829) 10.927 29.786 ( 3.972 -6.900 -4.243) 9.022 30.013 ( 1.269 0.628 1.634) 2.162 30.180 ( 5.449 -6.014 7.868) 11.304 30.618 ( -7.298 6.428 -0.040) 9.725 32.302 ( -0.405 5.236 22.727) 23.326 32.535 ( 2.693 -5.285 14.796) 15.941 35.870 ( -0.155 3.291 0.324) 3.311 35.898 ( -0.639 -1.399 1.436) 2.104 36.049 ( 4.673 -5.619 -0.787) 7.351 36.477 ( -7.309 6.778 -3.911) 10.708 36.782 ( 1.976 -3.257 -7.440) 8.359 37.126 ( 0.780 0.053 -8.043) 8.080 ======================= Grid point 58 (16/40) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( -0.000 -0.000 18.134) 18.134 1.442 ( -3.577 -7.155 -5.797) 9.879 1.442 ( 3.577 7.155 -5.797) 9.879 1.825 ( -0.000 -0.000 7.673) 7.673 1.863 ( -2.843 -5.685 1.366) 6.501 1.863 ( 2.843 5.685 1.366) 6.501 1.980 ( -0.000 -0.000 -6.794) 6.794 2.166 ( -3.134 -6.268 22.187) 23.268 2.166 ( 3.134 6.268 22.187) 23.268 2.486 ( -0.000 -0.000 -1.449) 1.449 2.783 ( -0.000 -0.000 2.892) 2.892 2.806 ( -2.942 -5.884 -5.690) 8.697 2.806 ( 2.942 5.884 -5.690) 8.697 3.038 ( -0.000 -0.000 6.181) 6.181 3.398 ( -0.213 -0.425 2.227) 2.278 3.398 ( 0.213 0.425 2.227) 2.278 3.437 ( -0.000 -0.000 -0.945) 0.945 3.502 ( -0.522 -1.044 6.514) 6.618 3.502 ( 0.522 1.044 6.514) 6.618 3.693 ( -0.000 -0.000 -4.023) 4.023 3.774 ( -0.955 -1.911 -2.027) 2.944 3.774 ( 0.955 1.911 -2.027) 2.944 4.166 ( -0.000 0.000 1.032) 1.032 4.244 ( -1.527 -3.054 -8.153) 8.839 4.244 ( 1.527 3.054 -8.153) 8.839 4.340 ( 0.000 -0.000 0.533) 0.533 4.363 ( -0.826 -1.653 -2.159) 2.842 4.363 ( 0.826 1.653 -2.159) 2.842 4.617 ( -1.030 -2.059 -2.155) 3.154 4.617 ( 1.030 2.059 -2.155) 3.154 4.649 ( -0.000 -0.000 0.695) 0.695 4.872 ( -2.417 -4.835 0.231) 5.410 4.872 ( 2.417 4.835 0.231) 5.410 5.052 ( -1.373 -2.746 1.854) 3.587 5.052 ( 1.373 2.746 1.854) 3.587 5.146 ( 0.000 -0.000 -7.209) 7.209 5.423 ( -0.000 -0.000 -2.935) 2.935 5.535 ( -0.617 -1.234 6.120) 6.273 5.535 ( 0.617 1.234 6.120) 6.273 5.725 ( -2.103 -4.206 2.833) 5.490 5.725 ( 2.103 4.206 2.833) 5.490 6.235 ( -0.000 -0.000 -8.832) 8.832 12.667 ( -0.000 -0.000 1.403) 1.403 12.761 ( -0.294 -0.589 1.219) 1.385 12.761 ( 0.294 0.589 1.219) 1.385 12.916 ( -0.000 -0.000 0.053) 0.053 13.028 ( -0.564 -1.129 -0.618) 1.405 13.028 ( 0.564 1.129 -0.618) 1.405 13.090 ( -0.000 -0.000 -0.534) 0.534 13.121 ( -0.334 -0.668 -1.150) 1.371 13.121 ( 0.334 0.668 -1.150) 1.371 13.163 ( -0.077 -0.154 0.218) 0.277 13.163 ( 0.077 0.154 0.218) 0.277 13.171 ( -0.000 -0.000 -1.307) 1.307 17.301 ( -0.000 -0.000 -0.616) 0.616 17.345 ( -0.000 -0.000 -4.395) 4.395 17.398 ( -0.549 -1.098 -1.422) 1.878 17.398 ( 0.549 1.098 -1.422) 1.878 17.701 ( -0.264 -0.527 -3.305) 3.357 17.701 ( 0.264 0.527 -3.305) 3.357 17.801 ( -0.311 -0.622 0.357) 0.782 17.801 ( 0.311 0.622 0.357) 0.782 17.829 ( -0.000 -0.000 3.446) 3.446 17.874 ( -0.307 -0.614 2.873) 2.953 17.874 ( 0.307 0.614 2.873) 2.953 17.876 ( -0.000 0.000 -0.417) 0.417 17.963 ( -0.201 -0.403 0.448) 0.635 17.963 ( 0.201 0.403 0.448) 0.635 17.996 ( -0.000 -0.000 1.551) 1.551 18.164 ( -0.802 -1.605 -0.235) 1.809 18.164 ( 0.802 1.605 -0.235) 1.809 18.187 ( 0.000 -0.000 -0.583) 0.583 27.447 ( -0.465 -0.930 0.432) 1.126 27.447 ( 0.465 0.930 0.432) 1.126 27.561 ( -0.000 -0.000 0.232) 0.232 27.711 ( -0.000 -0.000 -2.549) 2.549 27.793 ( -1.205 -2.410 -2.358) 3.581 27.793 ( 1.205 2.410 -2.358) 3.581 28.849 ( -0.000 -0.000 4.416) 4.416 29.037 ( -1.611 -3.222 -0.983) 3.734 29.037 ( 1.611 3.222 -0.983) 3.734 29.188 ( -0.000 -0.000 -6.255) 6.255 29.538 ( -0.000 0.000 11.835) 11.835 29.583 ( -3.741 -7.482 -9.667) 12.784 29.583 ( 3.741 7.482 -9.667) 12.784 30.061 ( -2.130 -4.260 6.570) 8.115 30.061 ( 2.130 4.260 6.570) 8.115 30.722 ( -0.000 -0.000 -1.105) 1.105 32.408 ( -3.023 -6.047 17.733) 18.978 32.408 ( 3.023 6.047 17.733) 18.978 35.901 ( -0.000 -0.000 1.964) 1.964 35.929 ( -1.807 -3.613 -0.278) 4.049 35.929 ( 1.807 3.613 -0.278) 4.049 36.664 ( -3.507 -7.013 -5.324) 9.478 36.664 ( 3.507 7.013 -5.324) 9.478 37.119 ( 0.000 -0.000 -8.321) 8.321 ======================= Grid point 86 (17/40) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 0.000 0.000 24.597) 24.597 0.960 ( 0.000 0.000 24.597) 24.597 1.512 ( 0.000 -0.000 -0.157) 0.157 1.512 ( -0.000 0.000 -0.157) 0.157 1.733 ( 0.000 -0.000 42.791) 42.791 1.984 ( 0.000 0.000 2.606) 2.606 1.984 ( 0.000 -0.000 2.606) 2.606 2.135 ( -0.000 -0.000 -3.320) 3.320 2.499 ( 0.000 -0.000 6.800) 6.800 2.499 ( 0.000 0.000 6.800) 6.800 2.560 ( 0.000 0.000 16.835) 16.835 3.112 ( 0.000 0.000 -13.988) 13.988 3.123 ( 0.000 0.000 -1.581) 1.581 3.123 ( -0.000 0.000 -1.581) 1.581 3.139 ( -0.000 0.000 -7.327) 7.327 3.139 ( 0.000 -0.000 -7.327) 7.327 3.721 ( 0.000 -0.000 1.126) 1.126 3.721 ( 0.000 0.000 1.126) 1.126 3.739 ( 0.000 0.000 -2.104) 2.104 3.739 ( -0.000 0.000 -2.104) 2.104 3.780 ( 0.000 0.000 -1.905) 1.905 3.811 ( 0.000 0.000 10.732) 10.732 4.197 ( 0.000 0.000 1.326) 1.326 4.197 ( -0.000 0.000 1.326) 1.326 4.271 ( 0.000 0.000 4.812) 4.812 4.299 ( 0.000 0.000 -15.044) 15.044 4.299 ( 0.000 0.000 -15.044) 15.044 4.487 ( 0.000 0.000 -3.204) 3.204 4.554 ( -0.000 0.000 2.216) 2.216 4.554 ( 0.000 0.000 2.216) 2.216 4.566 ( 0.000 0.000 0.030) 0.030 4.788 ( 0.000 0.000 -7.917) 7.917 5.051 ( 0.000 0.000 11.419) 11.419 5.124 ( 0.000 0.000 -5.653) 5.653 5.124 ( 0.000 0.000 -5.653) 5.653 5.129 ( 0.000 0.000 7.056) 7.056 5.129 ( 0.000 -0.000 7.056) 7.056 5.467 ( 0.000 0.000 0.747) 0.747 5.493 ( 0.000 -0.000 -4.461) 4.461 5.811 ( 0.000 0.000 -1.057) 1.057 5.811 ( -0.000 0.000 -1.057) 1.057 6.472 ( 0.000 0.000 -8.810) 8.810 12.754 ( 0.000 0.000 2.006) 2.006 12.754 ( 0.000 0.000 2.006) 2.006 12.797 ( 0.000 -0.000 0.719) 0.719 12.952 ( -0.000 -0.000 -1.152) 1.152 12.952 ( 0.000 0.000 -1.152) 1.152 13.011 ( 0.000 0.000 -3.592) 3.592 13.083 ( 0.000 -0.000 1.318) 1.318 13.114 ( 0.000 0.000 -0.429) 0.429 13.114 ( -0.000 0.000 -0.429) 0.429 13.133 ( 0.000 0.000 -0.681) 0.681 13.133 ( 0.000 0.000 -0.681) 0.681 13.194 ( 0.000 -0.000 0.270) 0.270 17.365 ( 0.000 -0.000 -0.404) 0.404 17.365 ( -0.000 0.000 -0.404) 0.404 17.383 ( 0.000 0.000 -1.223) 1.223 17.383 ( 0.000 0.000 -1.223) 1.223 17.622 ( 0.000 0.000 0.880) 0.880 17.660 ( 0.000 0.000 1.013) 1.013 17.766 ( 0.000 0.000 -0.115) 0.115 17.766 ( 0.000 0.000 -0.115) 0.115 17.776 ( 0.000 -0.000 -0.556) 0.556 17.776 ( 0.000 0.000 -0.556) 0.556 17.891 ( 0.000 -0.000 -0.533) 0.533 17.940 ( 0.000 0.000 0.094) 0.094 17.993 ( 0.000 0.000 0.713) 0.713 18.044 ( -0.000 0.000 -0.323) 0.323 18.087 ( 0.000 -0.000 0.891) 0.891 18.087 ( 0.000 0.000 0.891) 0.891 18.143 ( -0.000 0.000 -0.276) 0.276 18.143 ( -0.000 -0.000 -0.276) 0.276 27.525 ( 0.000 0.000 1.890) 1.890 27.527 ( 0.000 0.000 -0.115) 0.115 27.527 ( 0.000 0.000 -0.115) 0.115 27.552 ( 0.000 0.000 -0.238) 0.238 27.552 ( 0.000 0.000 -0.238) 0.238 27.940 ( 0.000 0.000 -4.380) 4.380 28.880 ( 0.000 0.000 -1.208) 1.208 28.880 ( 0.000 0.000 -1.208) 1.208 29.066 ( 0.000 0.000 0.899) 0.899 29.108 ( 0.000 0.000 -4.389) 4.389 29.108 ( 0.000 0.000 -4.389) 4.389 29.918 ( 0.000 -0.000 -14.744) 14.744 30.043 ( 0.000 0.000 7.589) 7.589 30.043 ( -0.000 -0.000 7.589) 7.589 30.356 ( 0.000 -0.000 1.966) 1.966 30.356 ( 0.000 0.000 1.966) 1.966 32.853 ( 0.000 -0.000 17.906) 17.906 33.716 ( 0.000 0.000 1.317) 1.317 35.917 ( -0.000 -0.000 0.469) 0.469 35.917 ( 0.000 0.000 0.469) 0.469 36.095 ( 0.000 -0.000 -2.243) 2.243 36.095 ( 0.000 0.000 -2.243) 2.243 36.267 ( 0.000 0.000 0.499) 0.499 37.028 ( 0.000 -0.000 -10.314) 10.314 ======================= Grid point 87 (18/40) ======================= q-point: ( 0.17 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( -0.357 -1.042 22.130) 22.157 0.966 ( 0.969 1.613 21.696) 21.778 1.562 ( 4.900 -0.650 1.898) 5.295 1.608 ( 4.415 6.057 2.267) 7.830 1.855 ( 6.517 3.401 18.485) 19.893 2.030 ( 3.116 2.270 11.538) 12.165 2.072 ( 5.647 3.699 7.769) 10.292 2.112 ( 0.648 -0.499 0.747) 1.108 2.407 ( -3.213 -1.135 7.348) 8.100 2.483 ( -1.019 -1.663 4.238) 4.665 2.651 ( 3.522 2.536 15.618) 16.210 3.024 ( -4.217 -2.186 -9.299) 10.442 3.100 ( -0.950 -1.676 -1.373) 2.365 3.107 ( -0.949 -0.238 -2.094) 2.311 3.188 ( 2.872 2.729 -5.662) 6.910 3.230 ( 4.474 2.031 -8.844) 10.117 3.593 ( -6.739 -4.209 2.200) 8.244 3.626 ( -3.667 -1.166 0.430) 3.872 3.707 ( -0.814 -4.323 -2.146) 4.894 3.749 ( -3.206 2.197 -1.446) 4.147 3.801 ( -1.606 -0.762 8.619) 8.800 3.880 ( 4.296 1.414 -2.272) 5.062 4.128 ( -3.470 -2.168 1.461) 4.345 4.173 ( -5.210 -3.350 2.464) 6.666 4.280 ( -1.951 1.755 -9.632) 9.983 4.285 ( 1.027 -2.104 -7.441) 7.801 4.327 ( 2.422 2.410 -5.117) 6.152 4.475 ( 1.253 0.393 3.021) 3.294 4.483 ( -0.527 -0.526 -2.062) 2.193 4.580 ( 2.178 1.057 -0.206) 2.429 4.680 ( 1.063 -0.531 -0.751) 1.406 4.758 ( -1.794 0.256 -5.618) 5.903 4.976 ( -6.880 -1.727 2.019) 7.375 5.039 ( -0.633 -0.989 5.208) 5.338 5.068 ( -0.184 -2.940 4.832) 5.659 5.157 ( -0.024 -0.005 -3.100) 3.100 5.221 ( 2.672 2.977 -0.752) 4.070 5.513 ( 1.467 0.667 -2.364) 2.861 5.517 ( 4.099 2.240 1.468) 4.896 5.796 ( -0.799 -1.684 -0.784) 2.022 5.823 ( 0.283 1.470 -2.328) 2.768 6.366 ( -7.603 -4.426 -3.854) 9.605 12.745 ( -0.641 -0.348 2.116) 2.238 12.757 ( 0.216 0.093 1.995) 2.009 12.791 ( -0.159 -0.081 1.247) 1.260 12.947 ( -0.452 -0.247 -0.671) 0.845 12.958 ( 0.497 0.268 -1.155) 1.285 13.016 ( 0.374 0.225 -3.396) 3.424 13.080 ( -0.104 -0.043 0.613) 0.623 13.107 ( -0.445 -0.368 -0.706) 0.913 13.114 ( 0.087 0.142 -0.531) 0.556 13.133 ( -0.006 -0.015 -0.537) 0.537 13.141 ( 0.440 0.264 -0.466) 0.693 13.189 ( -0.373 -0.216 0.117) 0.446 17.339 ( -1.677 -1.284 -0.553) 2.183 17.343 ( -2.479 -0.910 -1.566) 3.070 17.365 ( 0.010 -0.322 -0.475) 0.574 17.384 ( -0.040 0.095 -1.480) 1.484 17.632 ( -0.702 -0.419 -0.540) 0.980 17.643 ( 0.957 0.570 0.089) 1.117 17.772 ( 0.687 -0.188 -0.243) 0.752 17.779 ( -0.036 0.811 -0.636) 1.032 17.793 ( 1.341 0.599 -0.159) 1.477 17.826 ( 2.239 1.234 -0.020) 2.557 17.918 ( 2.172 1.298 0.951) 2.703 17.941 ( 0.105 0.026 0.345) 0.362 17.990 ( -0.386 -0.174 0.586) 0.723 18.018 ( -1.510 -1.070 0.002) 1.851 18.076 ( -0.462 0.404 0.885) 1.077 18.084 ( -0.244 -0.702 0.756) 1.060 18.155 ( 0.844 0.500 -0.542) 1.121 18.159 ( 0.817 0.477 -0.688) 1.170 27.474 ( -1.579 -0.929 1.406) 2.309 27.532 ( 0.528 -0.441 0.001) 0.688 27.540 ( -1.204 0.567 -0.041) 1.332 27.569 ( 1.513 0.123 -0.797) 1.715 27.598 ( 3.092 2.038 -0.201) 3.709 27.912 ( -2.166 -1.252 -4.251) 4.933 28.885 ( 0.491 0.337 -1.070) 1.224 28.931 ( 3.662 2.019 -1.789) 4.548 29.035 ( -2.673 -1.266 1.160) 3.176 29.096 ( -0.812 -0.730 -4.278) 4.415 29.132 ( 2.530 1.451 -4.230) 5.138 29.851 ( -5.965 -3.659 -11.810) 13.727 29.977 ( -4.047 -0.921 7.365) 8.454 30.038 ( 0.233 -1.102 7.623) 7.706 30.383 ( 2.432 0.403 1.373) 2.822 30.398 ( 1.832 2.139 1.377) 3.135 32.857 ( 0.247 0.113 18.040) 18.042 33.340 ( -22.235 -12.818 19.516) 32.242 35.898 ( -1.052 -1.356 0.642) 1.832 35.925 ( 0.430 1.211 1.107) 1.696 36.102 ( 0.648 0.035 -2.452) 2.536 36.258 ( 1.118 0.833 -2.351) 2.734 36.329 ( 11.676 6.678 -9.355) 16.383 37.009 ( -1.582 -0.913 -10.483) 10.641 ======================= Grid point 88 (19/40) ======================= q-point: ( 0.33 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 3.950 0.715 15.524) 16.035 1.093 ( 8.983 7.865 12.593) 17.354 1.646 ( 3.242 -0.800 4.944) 5.966 1.670 ( -3.106 -2.668 1.342) 4.309 1.910 ( 0.892 -0.009 4.688) 4.773 2.019 ( -2.196 3.960 3.347) 5.631 2.145 ( 0.388 1.260 2.568) 2.887 2.314 ( 8.930 5.470 13.210) 16.858 2.406 ( 3.300 -8.463 2.803) 9.506 2.497 ( 4.629 8.301 9.260) 13.270 2.703 ( 0.065 1.637 18.246) 18.320 2.921 ( -5.088 -2.704 -1.944) 6.081 3.059 ( -3.170 0.893 3.377) 4.717 3.113 ( 4.107 -2.552 -4.100) 6.340 3.274 ( 0.953 4.050 -1.536) 4.435 3.318 ( 3.462 0.430 -7.408) 8.188 3.445 ( -3.545 -3.156 3.068) 5.651 3.569 ( -2.396 -0.523 3.316) 4.125 3.623 ( -4.239 -3.749 -4.070) 6.970 3.713 ( -2.167 0.788 1.320) 2.657 3.764 ( -0.277 0.469 1.845) 1.924 3.907 ( -2.057 -1.849 -2.262) 3.573 4.000 ( -5.425 -4.514 0.254) 7.062 4.095 ( 2.490 -0.254 -1.236) 2.791 4.263 ( -3.073 2.567 -6.998) 8.062 4.300 ( 1.181 0.277 -4.986) 5.132 4.389 ( 1.359 1.336 -0.845) 2.085 4.453 ( -1.277 -1.371 0.087) 1.876 4.528 ( -0.757 -7.737 -0.527) 7.792 4.564 ( -0.958 2.877 -1.969) 3.616 4.644 ( 2.666 1.151 -1.917) 3.479 4.757 ( -4.459 2.659 -5.384) 7.479 4.921 ( 2.408 0.057 -0.659) 2.497 4.996 ( -3.220 0.451 3.083) 4.481 5.049 ( 1.667 -5.389 4.283) 7.083 5.186 ( 1.560 2.306 -2.837) 3.975 5.268 ( -0.341 2.105 -3.642) 4.220 5.539 ( 0.429 0.445 0.871) 1.068 5.634 ( 5.566 1.871 4.355) 7.310 5.758 ( 0.436 -4.203 1.335) 4.432 5.858 ( 0.204 5.573 -5.169) 7.604 6.165 ( -8.294 -5.619 -1.383) 10.114 12.729 ( -0.591 -0.291 2.344) 2.434 12.759 ( 0.023 -0.091 1.978) 1.980 12.797 ( 0.451 0.318 1.611) 1.703 12.934 ( -0.520 -0.281 0.048) 0.593 12.974 ( 0.781 0.375 -1.019) 1.337 13.023 ( 0.022 0.124 -2.876) 2.878 13.080 ( -0.111 -0.007 -0.253) 0.276 13.095 ( -0.314 -0.441 -1.305) 1.413 13.119 ( 0.127 0.274 -0.537) 0.616 13.134 ( 0.164 -0.004 -0.484) 0.511 13.150 ( 0.291 0.218 -0.580) 0.685 13.177 ( -0.581 -0.343 -0.151) 0.692 17.295 ( -1.301 -0.971 -2.740) 3.185 17.299 ( -1.527 -0.481 -0.819) 1.799 17.363 ( 0.150 -0.383 -0.223) 0.468 17.383 ( -0.165 0.168 -1.873) 1.888 17.618 ( -0.274 -0.156 -2.247) 2.269 17.671 ( 0.929 0.563 -0.620) 1.250 17.779 ( 0.311 -0.083 -1.076) 1.124 17.794 ( 0.559 0.602 -0.377) 0.904 17.827 ( 1.230 1.045 0.459) 1.678 17.850 ( 0.502 0.022 0.642) 0.815 17.938 ( -0.314 0.499 0.926) 1.098 17.959 ( 0.247 0.368 2.822) 2.856 17.974 ( -0.297 -0.900 0.532) 1.086 17.988 ( -0.493 -0.881 0.693) 1.225 18.067 ( -0.728 0.077 0.700) 1.013 18.093 ( 1.241 0.491 0.872) 1.595 18.170 ( 0.221 -0.139 -1.049) 1.081 18.175 ( 0.502 0.619 -1.154) 1.403 27.453 ( -0.131 -0.141 1.405) 1.418 27.507 ( -1.381 -0.842 0.407) 1.667 27.550 ( 0.346 0.816 0.129) 0.896 27.596 ( 1.180 -0.012 -1.211) 1.691 27.678 ( 3.401 2.172 -1.610) 4.345 27.847 ( -3.144 -1.833 -3.953) 5.373 28.907 ( 1.271 0.668 -0.978) 1.737 28.971 ( -2.440 -0.230 1.822) 3.054 29.014 ( 2.679 -0.081 -2.352) 3.566 29.072 ( -1.269 0.477 -4.206) 4.419 29.231 ( 6.308 2.359 -4.974) 8.372 29.657 ( -9.378 -4.817 -5.888) 12.076 29.920 ( -2.255 0.621 4.444) 5.022 30.030 ( 0.577 -1.849 7.592) 7.836 30.430 ( 5.213 -6.085 1.278) 8.114 30.441 ( -2.509 7.968 1.033) 8.417 32.827 ( -4.340 -3.168 23.028) 23.647 32.968 ( -6.284 -3.041 22.641) 23.693 35.864 ( -0.941 -1.261 0.962) 1.844 35.949 ( 0.330 1.612 2.643) 3.114 36.114 ( 0.872 -0.490 -2.741) 2.918 36.263 ( -0.178 0.193 -3.238) 3.249 36.564 ( 6.973 4.018 -12.137) 14.562 36.959 ( -2.330 -1.342 -11.256) 11.572 ======================= Grid point 89 (20/40) ======================= q-point: (-0.50 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 0.000 0.000 13.192) 13.192 1.394 ( 0.000 0.000 -0.164) 0.164 1.407 ( -0.000 -0.000 8.509) 8.509 1.707 ( 0.000 0.000 8.688) 8.688 1.916 ( 0.000 0.000 2.042) 2.042 2.029 ( 0.000 0.000 1.820) 1.820 2.182 ( 0.000 -0.000 3.495) 3.495 2.323 ( 0.000 0.000 -3.115) 3.115 2.470 ( 0.000 0.000 -0.136) 0.136 2.637 ( 0.000 0.000 24.967) 24.967 2.734 ( 0.000 0.000 17.883) 17.883 2.805 ( -0.000 -0.000 1.341) 1.341 3.026 ( 0.000 -0.000 4.116) 4.116 3.176 ( -0.000 0.000 -5.176) 5.176 3.245 ( 0.000 0.000 4.611) 4.611 3.356 ( 0.000 0.000 -6.807) 6.807 3.466 ( -0.000 0.000 0.577) 0.577 3.496 ( 0.000 0.000 4.163) 4.163 3.554 ( 0.000 0.000 1.595) 1.595 3.694 ( 0.000 0.000 2.887) 2.887 3.807 ( 0.000 0.000 -8.854) 8.854 3.833 ( -0.000 -0.000 0.521) 0.521 3.927 ( 0.000 0.000 -3.055) 3.055 4.158 ( 0.000 0.000 0.183) 0.183 4.222 ( 0.000 -0.000 -5.847) 5.847 4.318 ( 0.000 0.000 -6.714) 6.714 4.415 ( -0.000 -0.000 -0.189) 0.189 4.417 ( 0.000 0.000 0.696) 0.696 4.437 ( 0.000 0.000 -1.468) 1.468 4.615 ( 0.000 0.000 -0.905) 0.905 4.668 ( 0.000 0.000 -2.315) 2.315 4.725 ( 0.000 0.000 -6.305) 6.305 4.952 ( 0.000 0.000 -2.169) 2.169 4.970 ( -0.000 0.000 -0.316) 0.316 5.031 ( 0.000 -0.000 6.202) 6.202 5.220 ( 0.000 0.000 0.096) 0.096 5.267 ( 0.000 0.000 -7.223) 7.223 5.541 ( 0.000 0.000 2.609) 2.609 5.708 ( 0.000 0.000 4.503) 4.503 5.733 ( 0.000 -0.000 4.779) 4.779 5.954 ( 0.000 0.000 1.283) 1.283 5.991 ( -0.000 -0.000 -10.032) 10.032 12.722 ( 0.000 0.000 2.460) 2.460 12.758 ( 0.000 0.000 1.996) 1.996 12.804 ( 0.000 0.000 1.632) 1.632 12.928 ( 0.000 0.000 0.292) 0.292 12.986 ( 0.000 0.000 -0.703) 0.703 13.021 ( 0.000 0.000 -2.689) 2.689 13.077 ( 0.000 0.000 -0.544) 0.544 13.090 ( 0.000 -0.000 -1.559) 1.559 13.122 ( 0.000 -0.000 -0.475) 0.475 13.137 ( 0.000 0.000 -0.703) 0.703 13.155 ( 0.000 0.000 -0.907) 0.907 13.167 ( 0.000 0.000 -0.084) 0.084 17.278 ( 0.000 0.000 -3.107) 3.107 17.282 ( 0.000 0.000 -0.958) 0.958 17.363 ( 0.000 0.000 -0.090) 0.090 17.383 ( 0.000 0.000 -2.048) 2.048 17.616 ( 0.000 0.000 -2.778) 2.778 17.682 ( 0.000 0.000 -1.095) 1.095 17.782 ( 0.000 0.000 -1.274) 1.274 17.802 ( 0.000 0.000 -0.627) 0.627 17.847 ( 0.000 -0.000 0.520) 0.520 17.853 ( 0.000 0.000 1.408) 1.408 17.941 ( 0.000 -0.000 1.509) 1.509 17.951 ( 0.000 0.000 0.718) 0.718 17.969 ( 0.000 0.000 2.507) 2.507 17.980 ( 0.000 -0.000 1.347) 1.347 18.063 ( 0.000 0.000 0.697) 0.697 18.110 ( 0.000 -0.000 1.263) 1.263 18.170 ( 0.000 0.000 -0.824) 0.824 18.183 ( 0.000 0.000 -1.810) 1.810 27.457 ( 0.000 -0.000 1.120) 1.120 27.484 ( 0.000 0.000 0.843) 0.843 27.558 ( 0.000 0.000 0.217) 0.217 27.607 ( 0.000 0.000 -1.222) 1.222 27.752 ( 0.000 0.000 -2.597) 2.597 27.777 ( -0.000 -0.000 -3.502) 3.502 28.932 ( 0.000 0.000 0.510) 0.510 28.941 ( 0.000 0.000 -0.090) 0.090 29.026 ( 0.000 0.000 -1.710) 1.710 29.071 ( 0.000 0.000 -4.436) 4.436 29.357 ( 0.000 0.000 -7.092) 7.092 29.490 ( -0.000 0.000 -2.744) 2.744 29.905 ( 0.000 0.000 3.578) 3.578 30.024 ( 0.000 0.000 8.023) 8.023 30.442 ( 0.000 0.000 1.852) 1.852 30.464 ( 0.000 0.000 0.494) 0.494 32.741 ( 0.000 0.000 27.241) 27.241 32.933 ( 0.000 0.000 18.230) 18.230 35.847 ( 0.000 0.000 1.110) 1.110 35.962 ( 0.000 0.000 3.540) 3.540 36.120 ( 0.000 -0.000 -2.772) 2.772 36.261 ( 0.000 0.000 -4.576) 4.576 36.652 ( 0.000 0.000 -10.436) 10.436 36.923 ( 0.000 0.000 -12.267) 12.267 ======================= Grid point 94 (21/40) ======================= q-point: ( 0.17 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 1.550 6.597 15.784) 17.178 1.037 ( 5.959 4.819 17.148) 18.782 1.585 ( -0.589 3.504 2.095) 4.125 1.754 ( 3.330 4.775 1.771) 6.085 1.865 ( -1.899 -2.118 3.477) 4.493 2.011 ( 1.264 -4.096 5.146) 6.697 2.200 ( 4.185 5.994 18.580) 19.966 2.236 ( 4.466 6.987 -0.240) 8.296 2.331 ( -3.690 1.559 9.827) 10.612 2.509 ( 2.054 2.939 5.076) 6.214 2.702 ( 2.409 1.241 17.187) 17.400 2.959 ( -1.561 -4.389 -7.271) 8.635 3.006 ( -3.293 -4.065 3.275) 6.172 3.180 ( -2.025 3.598 1.100) 4.273 3.220 ( 5.370 1.549 -7.314) 9.204 3.309 ( 1.896 4.312 -7.317) 8.702 3.501 ( -4.581 -4.476 1.582) 6.598 3.530 ( -1.168 -5.216 3.783) 6.549 3.671 ( -1.785 0.947 -3.981) 4.464 3.752 ( 1.282 -4.115 -5.415) 6.921 3.773 ( 0.038 -1.775 9.705) 9.866 3.891 ( -2.237 -0.205 -1.286) 2.589 4.051 ( -4.579 -5.680 1.460) 7.441 4.081 ( -1.495 -1.025 -1.421) 2.304 4.257 ( 1.829 -1.435 -5.482) 5.955 4.308 ( -0.041 -1.108 -6.405) 6.500 4.368 ( 1.353 1.215 -2.664) 3.226 4.472 ( -0.343 0.473 -1.559) 1.665 4.494 ( -1.453 0.713 1.902) 2.497 4.622 ( 0.430 2.872 -1.546) 3.290 4.658 ( -5.075 0.449 -4.171) 6.584 4.731 ( 6.318 -5.001 -1.007) 8.120 4.939 ( -0.737 -2.323 -1.584) 2.907 4.969 ( -1.094 -0.040 3.928) 4.077 5.080 ( -4.297 1.546 1.825) 4.918 5.173 ( 1.042 -1.377 -1.297) 2.160 5.251 ( 3.469 1.762 -2.353) 4.547 5.534 ( 0.881 1.319 -0.187) 1.597 5.617 ( 2.643 6.744 2.677) 7.723 5.745 ( -3.976 -2.384 -0.933) 4.729 5.854 ( 3.600 0.485 -2.406) 4.357 6.222 ( -5.222 -8.275 -1.350) 9.878 12.729 ( -0.512 -0.945 2.291) 2.530 12.766 ( 0.239 0.593 1.973) 2.074 12.791 ( 0.155 0.143 1.569) 1.583 12.937 ( -0.368 -0.672 -0.095) 0.773 12.970 ( 0.432 0.854 -1.132) 1.482 13.022 ( 0.193 0.200 -2.937) 2.950 13.082 ( 0.161 0.132 -0.266) 0.337 13.102 ( -0.874 -0.416 -0.791) 1.250 13.108 ( 0.345 -0.305 -0.725) 0.859 13.136 ( 0.077 0.218 -0.560) 0.606 13.148 ( 0.254 0.366 -0.451) 0.634 13.181 ( -0.306 -0.522 -0.096) 0.613 17.301 ( -1.044 -1.731 -2.056) 2.883 17.315 ( -0.722 -1.722 -1.108) 2.171 17.361 ( -0.359 0.212 -0.633) 0.758 17.384 ( 0.085 -0.256 -1.600) 1.622 17.627 ( -0.067 -0.098 -1.892) 1.896 17.657 ( 0.450 0.722 -0.372) 0.929 17.773 ( -0.052 0.242 -0.809) 0.846 17.795 ( 0.729 0.836 -0.395) 1.177 17.821 ( 1.160 1.610 0.230) 1.998 17.848 ( 0.269 0.825 0.399) 0.955 17.935 ( 0.323 -0.564 1.024) 1.213 17.950 ( 0.123 0.949 2.236) 2.432 17.982 ( -0.215 -0.623 0.389) 0.766 18.002 ( -1.094 -0.191 0.619) 1.271 18.048 ( -0.121 -1.211 1.112) 1.648 18.106 ( 0.634 1.261 0.378) 1.461 18.159 ( 0.171 0.365 -1.028) 1.104 18.176 ( 0.341 0.431 -0.856) 1.017 27.454 ( -0.428 -0.652 1.458) 1.653 27.512 ( -0.824 -1.279 0.349) 1.561 27.551 ( 0.860 0.334 0.038) 0.923 27.598 ( 0.425 2.230 -1.471) 2.705 27.648 ( 1.870 2.642 -0.946) 3.372 27.866 ( -1.729 -2.977 -4.068) 5.329 28.904 ( 0.910 1.488 -1.091) 2.057 28.968 ( -0.364 -1.058 0.775) 1.361 29.005 ( 0.559 1.301 -1.363) 1.965 29.120 ( 1.353 -0.908 -4.219) 4.523 29.157 ( 0.396 4.727 -4.517) 6.550 29.738 ( -4.361 -7.816 -11.474) 14.552 29.886 ( -1.421 -4.932 10.849) 12.002 30.060 ( -0.354 2.012 6.125) 6.457 30.337 ( -1.791 -2.659 2.894) 4.320 30.510 ( 3.942 5.791 -0.613) 7.032 32.861 ( -0.399 0.181 18.438) 18.444 33.011 ( -7.921 -14.488 26.616) 31.322 35.888 ( -1.645 0.174 0.690) 1.793 35.930 ( 2.212 -0.555 1.830) 2.924 36.072 ( -2.032 -1.939 -1.094) 3.014 36.323 ( 2.255 3.660 -2.959) 5.218 36.491 ( 4.292 7.464 -13.190) 15.752 36.974 ( -1.341 -2.325 -10.965) 11.288 ======================= Grid point 95 (22/40) ======================= q-point: ( 0.33 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( -0.081 7.787 12.793) 14.977 1.271 ( 11.587 7.976 8.649) 16.513 1.561 ( -11.385 -7.607 1.342) 13.758 1.668 ( 1.518 5.417 0.963) 5.707 1.939 ( 3.546 -0.203 3.512) 4.995 2.008 ( -0.133 -1.143 6.539) 6.639 2.118 ( -2.056 -10.895 1.448) 11.181 2.363 ( 1.001 7.861 -3.072) 8.499 2.442 ( 4.131 6.765 12.885) 15.128 2.639 ( 4.596 4.415 10.582) 12.353 2.720 ( -0.469 -0.320 22.987) 22.994 2.849 ( -5.372 -4.068 -0.799) 6.786 2.948 ( 2.717 -7.021 4.451) 8.746 3.165 ( -0.851 2.482 1.444) 2.995 3.326 ( 2.310 0.768 -5.541) 6.052 3.346 ( -3.711 2.438 -0.401) 4.458 3.408 ( 1.438 -0.374 -3.430) 3.738 3.527 ( 2.316 0.764 3.971) 4.660 3.624 ( -6.230 0.126 -1.318) 6.369 3.726 ( -1.955 0.113 6.405) 6.698 3.733 ( 2.433 -3.108 -4.888) 6.283 3.838 ( -1.120 -3.867 0.244) 4.034 3.970 ( -2.562 2.444 -5.278) 6.356 4.100 ( 3.949 0.359 -3.907) 5.567 4.232 ( -2.146 -4.476 -3.875) 6.297 4.316 ( 0.974 0.546 -3.537) 3.709 4.363 ( 0.884 -2.359 -0.074) 2.520 4.414 ( -1.709 -3.835 0.233) 4.205 4.495 ( -1.713 5.207 -2.088) 5.866 4.630 ( -1.026 2.052 -1.588) 2.790 4.689 ( 2.284 1.622 -0.582) 2.861 4.751 ( -1.708 -1.316 -4.134) 4.663 4.890 ( 2.258 -2.418 -3.531) 4.839 4.998 ( -3.925 0.083 -0.860) 4.019 5.019 ( 2.048 2.000 1.465) 3.215 5.178 ( 1.511 -3.567 0.756) 3.947 5.309 ( -0.214 2.415 -4.567) 5.170 5.560 ( -0.302 1.665 2.119) 2.712 5.659 ( -0.265 -2.590 0.299) 2.621 5.736 ( 3.029 4.674 5.860) 8.084 5.922 ( 2.593 -1.770 1.412) 3.442 6.045 ( -5.757 -3.280 -7.012) 9.647 12.714 ( -0.021 -0.794 2.488) 2.611 12.773 ( -0.441 1.038 1.902) 2.211 12.799 ( 0.456 -0.132 1.698) 1.763 12.925 ( -0.121 -0.473 0.278) 0.562 12.989 ( 0.393 1.039 -0.986) 1.485 13.022 ( -0.217 -0.289 -2.227) 2.256 13.082 ( -0.092 -0.806 -1.505) 1.709 13.086 ( -0.302 0.643 -0.369) 0.801 13.113 ( 0.483 -0.515 -0.761) 1.038 13.139 ( -0.009 0.226 -1.140) 1.162 13.156 ( 0.183 0.341 -0.471) 0.609 13.170 ( -0.376 -0.353 -0.203) 0.554 17.275 ( -0.323 -0.787 -2.887) 3.010 17.290 ( -0.615 -0.354 -1.115) 1.322 17.361 ( 0.085 0.244 -0.544) 0.602 17.381 ( -0.014 -0.446 -1.831) 1.884 17.626 ( -0.471 0.822 -2.473) 2.648 17.669 ( 0.761 -0.715 -1.252) 1.630 17.779 ( 0.188 0.464 -0.956) 1.079 17.806 ( 0.060 0.013 -0.885) 0.887 17.855 ( 0.193 1.216 0.354) 1.281 17.859 ( 0.196 1.310 1.524) 2.019 17.937 ( 0.282 -0.628 1.168) 1.355 17.942 ( -0.010 -1.658 1.727) 2.394 17.974 ( -0.195 0.806 1.454) 1.674 17.981 ( -0.807 -0.084 1.810) 1.984 18.043 ( 0.618 -1.310 1.169) 1.861 18.128 ( -0.109 1.817 0.509) 1.890 18.165 ( 0.202 -0.220 -1.252) 1.287 18.179 ( 0.167 -0.290 -1.096) 1.146 27.451 ( 0.376 0.103 1.233) 1.294 27.484 ( -0.660 -1.247 0.734) 1.590 27.564 ( 0.055 0.387 0.310) 0.499 27.625 ( -0.384 2.546 -1.642) 3.054 27.715 ( 3.222 1.311 -2.213) 4.123 27.796 ( -2.512 -2.927 -3.560) 5.249 28.920 ( -0.103 -0.040 0.648) 0.657 28.973 ( 0.637 1.333 0.736) 1.651 29.015 ( -0.322 0.776 -2.206) 2.360 29.103 ( -2.029 0.323 -4.814) 5.234 29.275 ( 6.570 3.727 -5.597) 9.401 29.554 ( -6.769 -6.348 -8.655) 12.690 29.839 ( 1.588 -4.951 9.852) 11.140 30.076 ( -1.406 4.358 6.421) 7.887 30.293 ( 2.316 -6.460 3.688) 7.791 30.608 ( -1.087 6.858 -1.777) 7.168 32.784 ( -4.589 -0.243 25.534) 25.944 32.892 ( 1.855 -4.203 19.876) 20.400 35.868 ( -1.314 1.637 0.897) 2.282 35.964 ( 0.893 -0.046 3.426) 3.540 36.020 ( 1.602 -5.612 -1.372) 5.996 36.380 ( -2.842 7.948 -5.654) 10.160 36.602 ( 3.933 -0.780 -10.525) 11.263 36.927 ( -1.081 -1.464 -12.132) 12.268 ======================= Grid point 96 (23/40) ======================= q-point: (-0.50 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( -5.503 4.508 14.502) 16.153 1.236 ( -13.858 -5.466 4.813) 15.656 1.550 ( 8.988 4.091 3.651) 10.529 1.784 ( 0.427 7.759 6.690) 10.254 1.857 ( -1.004 -10.144 -6.227) 11.945 1.989 ( -2.582 0.823 9.268) 9.656 2.100 ( 6.931 -1.707 2.639) 7.610 2.396 ( -3.954 0.803 0.170) 4.039 2.504 ( -4.403 -2.069 5.500) 7.343 2.577 ( -7.034 1.333 15.082) 16.696 2.714 ( -1.682 -0.418 20.225) 20.299 2.845 ( 5.785 1.984 2.186) 6.495 2.946 ( 4.346 -4.442 4.116) 7.454 3.211 ( 3.025 -1.509 2.649) 4.295 3.258 ( -5.545 3.819 -4.644) 8.179 3.367 ( -1.383 1.111 -5.941) 6.201 3.447 ( 2.870 -2.531 -0.304) 3.839 3.496 ( -3.520 0.650 3.969) 5.345 3.622 ( 3.004 4.732 -1.878) 5.911 3.718 ( -0.075 -1.150 -0.933) 1.483 3.746 ( 0.260 -0.320 4.148) 4.169 3.827 ( 4.633 -0.909 -1.098) 4.848 3.984 ( 0.426 2.954 -3.689) 4.745 4.125 ( -1.660 -5.334 -7.175) 9.093 4.199 ( 2.880 2.270 -2.982) 4.726 4.300 ( -0.606 -0.579 -2.003) 2.171 4.378 ( 0.815 -2.157 -2.020) 3.065 4.412 ( 4.232 -0.263 1.458) 4.484 4.539 ( -0.008 3.187 -1.162) 3.392 4.617 ( -1.345 2.717 0.281) 3.044 4.686 ( -1.744 -0.780 -6.603) 6.874 4.702 ( -2.565 -0.181 -1.258) 2.863 4.919 ( 2.114 -2.776 -2.611) 4.358 4.982 ( -0.389 1.911 -1.447) 2.428 5.060 ( 1.715 0.819 2.204) 2.911 5.158 ( 1.335 -3.591 1.049) 3.972 5.295 ( -3.262 1.915 -5.413) 6.604 5.556 ( -1.302 0.941 1.821) 2.429 5.673 ( 2.466 -0.754 3.688) 4.500 5.801 ( -3.480 -6.735 -0.299) 7.587 5.831 ( -1.302 4.667 3.451) 5.949 6.070 ( 5.742 1.601 -6.031) 8.479 12.714 ( 0.676 -0.367 2.476) 2.593 12.773 ( -0.615 0.909 1.953) 2.240 12.798 ( -0.158 -0.479 1.657) 1.732 12.925 ( 0.459 -0.128 0.270) 0.548 12.990 ( -1.077 0.151 -0.928) 1.430 13.020 ( 0.309 0.088 -2.224) 2.247 13.081 ( 0.330 -0.122 -1.480) 1.521 13.090 ( 0.184 0.412 -0.557) 0.717 13.111 ( 0.049 -0.701 -0.627) 0.941 13.140 ( -0.134 0.077 -1.076) 1.087 13.155 ( -0.420 0.039 -0.582) 0.718 13.170 ( 0.492 0.140 -0.178) 0.542 17.275 ( 0.856 -0.122 -2.763) 2.895 17.289 ( 0.482 0.392 -1.160) 1.316 17.366 ( 0.022 0.004 -0.727) 0.727 17.378 ( 0.254 -0.202 -1.743) 1.773 17.626 ( -0.479 0.829 -2.378) 2.563 17.668 ( 0.219 -1.017 -1.331) 1.689 17.781 ( -0.416 0.041 -0.995) 1.079 17.805 ( -0.129 -0.030 -0.749) 0.761 17.850 ( -1.480 0.631 0.433) 1.666 17.865 ( -1.038 0.352 1.473) 1.836 17.921 ( 0.566 -0.480 1.143) 1.363 17.958 ( 1.143 -0.962 2.270) 2.718 17.967 ( -0.170 0.634 0.985) 1.183 17.993 ( 0.609 0.659 1.543) 1.785 18.039 ( 0.552 -1.228 1.329) 1.892 18.129 ( -1.492 0.969 0.334) 1.810 18.166 ( 0.156 -0.276 -0.889) 0.944 18.178 ( 0.064 -0.272 -1.351) 1.380 27.452 ( -0.250 -0.310 1.245) 1.307 27.484 ( 1.413 -0.023 0.701) 1.577 27.561 ( -0.678 0.269 0.362) 0.814 27.630 ( -1.592 1.542 -1.681) 2.782 27.712 ( -2.839 -2.141 -2.218) 4.191 27.797 ( 3.746 0.667 -3.544) 5.200 28.927 ( 0.965 -0.356 1.091) 1.499 28.951 ( -2.653 1.040 -0.325) 2.868 29.047 ( 0.247 -1.226 -2.771) 3.040 29.076 ( -0.507 3.170 -2.743) 4.223 29.301 ( -5.882 -4.428 -7.305) 10.372 29.537 ( 8.951 3.421 -7.665) 12.271 29.834 ( 2.833 -3.473 10.246) 11.184 30.087 ( -2.160 3.071 5.494) 6.655 30.293 ( 4.650 -5.486 4.002) 8.230 30.603 ( -5.828 4.603 -1.675) 7.613 32.794 ( 3.255 4.338 25.449) 26.021 32.883 ( 2.020 -4.217 19.906) 20.448 35.878 ( -0.213 2.473 0.626) 2.559 35.941 ( -0.977 -1.747 2.738) 3.392 36.035 ( 4.155 -3.805 -0.329) 5.644 36.380 ( -5.539 6.479 -5.776) 10.297 36.602 ( -1.286 -3.795 -10.486) 11.226 36.927 ( 1.806 0.206 -12.134) 12.269 ======================= Grid point 101 (24/40) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( -0.000 -0.000 15.371) 15.371 1.408 ( -3.091 -6.182 1.521) 7.078 1.408 ( 3.091 6.182 1.521) 7.077 1.837 ( -0.000 -0.000 -3.994) 3.994 1.882 ( -1.776 -3.552 2.110) 4.497 1.882 ( 1.776 3.552 2.110) 4.497 2.047 ( 0.000 -0.000 11.983) 11.983 2.447 ( -0.000 -0.000 -1.924) 1.924 2.605 ( -2.640 -5.280 13.480) 14.716 2.605 ( 2.640 5.280 13.480) 14.716 2.757 ( -1.742 -3.484 8.850) 9.669 2.757 ( 1.742 3.484 8.850) 9.669 2.866 ( -0.000 -0.000 6.409) 6.409 3.182 ( -0.000 -0.000 5.497) 5.497 3.347 ( -0.000 -0.000 -6.243) 6.243 3.387 ( -0.668 -1.335 -2.612) 3.008 3.387 ( 0.668 1.335 -2.612) 3.008 3.606 ( -2.037 -4.075 -0.206) 4.560 3.606 ( 2.037 4.075 -0.206) 4.560 3.629 ( -0.000 -0.000 -2.682) 2.682 3.774 ( -0.931 -1.863 4.867) 5.294 3.774 ( 0.931 1.863 4.867) 5.294 4.051 ( -2.047 -4.094 -9.976) 10.976 4.051 ( 2.047 4.094 -9.976) 10.976 4.190 ( -0.000 -0.000 0.563) 0.563 4.337 ( -0.000 -0.000 -1.290) 1.290 4.342 ( -0.473 -0.946 0.193) 1.075 4.342 ( 0.473 0.946 0.193) 1.075 4.606 ( -2.029 -4.059 -0.858) 4.618 4.606 ( 2.029 4.059 -0.858) 4.618 4.658 ( -0.000 -0.000 -0.131) 0.131 4.823 ( -2.348 -4.697 -4.221) 6.737 4.823 ( 2.348 4.697 -4.221) 6.737 4.992 ( -0.000 0.000 -6.792) 6.792 5.089 ( -1.678 -3.356 1.887) 4.200 5.089 ( 1.678 3.356 1.887) 4.200 5.343 ( -0.000 -0.000 -4.933) 4.933 5.601 ( -1.190 -2.380 1.653) 3.132 5.601 ( 1.190 2.380 1.653) 3.132 5.835 ( -1.564 -3.129 6.598) 7.468 5.835 ( 1.564 3.129 6.598) 7.468 6.028 ( -0.000 -0.000 -11.882) 11.882 12.705 ( -0.000 -0.000 2.567) 2.567 12.791 ( -0.283 -0.567 1.789) 1.898 12.791 ( 0.283 0.567 1.789) 1.898 12.920 ( -0.000 -0.000 0.346) 0.346 13.011 ( -0.381 -0.761 -1.274) 1.532 13.011 ( 0.381 0.761 -1.274) 1.532 13.070 ( -0.000 -0.000 -1.563) 1.563 13.101 ( -0.287 -0.574 -0.726) 0.969 13.101 ( 0.287 0.574 -0.726) 0.969 13.141 ( -0.000 -0.000 -1.767) 1.767 13.163 ( -0.154 -0.308 -0.256) 0.429 13.163 ( 0.154 0.308 -0.256) 0.429 17.267 ( -0.000 -0.000 -3.008) 3.008 17.287 ( -0.000 -0.000 -1.126) 1.126 17.369 ( -0.205 -0.409 -1.318) 1.395 17.369 ( 0.205 0.409 -1.318) 1.395 17.648 ( -0.514 -1.029 -2.031) 2.334 17.648 ( 0.514 1.029 -2.031) 2.334 17.795 ( -0.371 -0.742 -0.873) 1.205 17.795 ( 0.371 0.742 -0.873) 1.205 17.871 ( -0.000 -0.000 0.013) 0.013 17.886 ( -0.000 -0.000 2.114) 2.114 17.920 ( -0.320 -0.639 1.421) 1.591 17.920 ( 0.320 0.639 1.421) 1.591 17.983 ( -0.216 -0.433 1.815) 1.878 17.983 ( 0.216 0.433 1.815) 1.878 18.027 ( -0.000 -0.000 1.558) 1.558 18.157 ( -0.384 -0.768 -0.522) 1.005 18.157 ( 0.384 0.768 -0.522) 1.005 18.171 ( 0.000 -0.000 -1.031) 1.031 27.461 ( -0.383 -0.765 0.997) 1.313 27.461 ( 0.383 0.765 0.997) 1.313 27.568 ( -0.000 -0.000 0.508) 0.508 27.664 ( -0.000 -0.000 -2.096) 2.096 27.741 ( -0.856 -1.712 -2.829) 3.415 27.741 ( 0.856 1.712 -2.829) 3.415 28.916 ( -0.000 -0.000 1.902) 1.902 29.014 ( -0.930 -1.860 -1.209) 2.405 29.014 ( 0.930 1.860 -1.209) 2.405 29.094 ( -0.000 -0.000 -3.658) 3.658 29.398 ( -3.207 -6.415 -9.281) 11.729 29.398 ( 3.207 6.415 -9.281) 11.729 29.788 ( -0.000 -0.000 13.914) 13.914 30.173 ( -2.259 -4.517 5.090) 7.170 30.173 ( 2.259 4.517 5.090) 7.170 30.685 ( -0.000 -0.000 -2.879) 2.879 32.814 ( -1.228 -2.456 22.424) 22.591 32.814 ( 1.228 2.456 22.424) 22.591 35.925 ( -1.481 -2.961 -0.137) 3.313 35.925 ( 1.481 2.961 -0.137) 3.313 35.959 ( -0.000 -0.000 4.139) 4.139 36.530 ( -2.639 -5.277 -8.064) 9.992 36.530 ( 2.639 5.277 -8.064) 9.992 36.910 ( -0.000 -0.000 -12.764) 12.764 ======================= Grid point 129 (25/40) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 0.000 0.000 19.071) 19.071 1.391 ( 0.000 -0.000 19.071) 19.071 1.552 ( 0.000 -0.000 3.911) 3.911 1.552 ( 0.000 0.000 3.911) 3.911 2.062 ( -0.000 0.000 6.097) 6.097 2.062 ( 0.000 0.000 6.097) 6.097 2.135 ( 0.000 0.000 3.574) 3.574 2.465 ( -0.000 0.000 28.412) 28.412 2.537 ( 0.000 -0.000 -2.799) 2.799 2.537 ( 0.000 0.000 -2.799) 2.799 2.870 ( 0.000 0.000 -6.461) 6.461 2.889 ( 0.000 0.000 16.548) 16.548 3.020 ( 0.000 -0.000 -4.082) 4.082 3.020 ( 0.000 0.000 -4.082) 4.082 3.170 ( -0.000 0.000 5.278) 5.278 3.170 ( 0.000 -0.000 5.278) 5.278 3.676 ( 0.000 0.000 -7.038) 7.038 3.676 ( 0.000 0.000 -7.038) 7.038 3.699 ( 0.000 -0.000 -2.387) 2.387 3.699 ( 0.000 0.000 -2.387) 2.387 3.743 ( 0.000 0.000 -2.062) 2.062 4.012 ( 0.000 0.000 9.653) 9.653 4.040 ( 0.000 -0.000 -9.206) 9.206 4.040 ( 0.000 -0.000 -9.206) 9.206 4.173 ( -0.000 0.000 -4.406) 4.406 4.173 ( -0.000 0.000 -4.406) 4.406 4.318 ( 0.000 0.000 0.154) 0.154 4.358 ( 0.000 0.000 -11.717) 11.717 4.570 ( 0.000 -0.000 0.374) 0.374 4.603 ( -0.000 -0.000 4.305) 4.305 4.603 ( 0.000 -0.000 4.305) 4.305 4.658 ( -0.000 0.000 -4.347) 4.347 5.003 ( 0.000 0.000 -6.828) 6.828 5.003 ( 0.000 0.000 -6.828) 6.828 5.247 ( 0.000 0.000 7.337) 7.337 5.305 ( 0.000 0.000 10.448) 10.448 5.305 ( -0.000 0.000 10.448) 10.448 5.411 ( 0.000 0.000 -3.785) 3.785 5.513 ( 0.000 0.000 5.853) 5.853 5.766 ( 0.000 -0.000 -3.832) 3.832 5.766 ( -0.000 0.000 -3.832) 3.832 6.265 ( 0.000 0.000 -12.707) 12.707 12.797 ( 0.000 0.000 2.437) 2.437 12.797 ( 0.000 -0.000 2.437) 2.437 12.814 ( -0.000 -0.000 1.147) 1.147 12.926 ( 0.000 0.000 -1.638) 1.638 12.926 ( 0.000 0.000 -1.638) 1.638 12.943 ( 0.000 -0.000 -3.365) 3.365 13.107 ( 0.000 0.000 -0.284) 0.284 13.107 ( -0.000 0.000 -0.284) 0.284 13.113 ( 0.000 -0.000 1.662) 1.662 13.119 ( -0.000 -0.000 -0.710) 0.710 13.119 ( 0.000 0.000 -0.710) 0.710 13.191 ( 0.000 0.000 -0.591) 0.591 17.357 ( -0.000 0.000 -0.365) 0.365 17.357 ( 0.000 0.000 -0.365) 0.365 17.363 ( 0.000 0.000 -0.815) 0.815 17.363 ( -0.000 0.000 -0.815) 0.815 17.645 ( 0.000 -0.000 1.516) 1.516 17.687 ( 0.000 0.000 1.485) 1.485 17.762 ( 0.000 0.000 -0.222) 0.222 17.762 ( -0.000 0.000 -0.222) 0.222 17.766 ( 0.000 -0.000 -0.436) 0.436 17.766 ( 0.000 0.000 -0.436) 0.436 17.882 ( 0.000 0.000 -0.011) 0.011 17.945 ( -0.000 0.000 0.464) 0.464 17.999 ( -0.000 0.000 -0.153) 0.153 18.024 ( 0.000 -0.000 -1.846) 1.846 18.103 ( -0.000 0.000 0.817) 0.817 18.103 ( 0.000 0.000 0.817) 0.817 18.137 ( 0.000 0.000 -0.382) 0.382 18.137 ( 0.000 0.000 -0.382) 0.382 27.527 ( 0.000 0.000 0.195) 0.195 27.527 ( 0.000 0.000 0.195) 0.195 27.547 ( 0.000 0.000 -0.291) 0.291 27.547 ( 0.000 0.000 -0.291) 0.291 27.575 ( 0.000 -0.000 3.345) 3.345 27.847 ( 0.000 0.000 -5.191) 5.191 28.869 ( 0.000 0.000 0.196) 0.196 28.869 ( -0.000 0.000 0.196) 0.196 29.021 ( 0.000 0.000 -4.514) 4.514 29.021 ( 0.000 -0.000 -4.514) 4.514 29.105 ( -0.000 -0.000 3.418) 3.418 29.634 ( 0.000 0.000 -14.394) 14.394 30.185 ( -0.000 -0.000 6.904) 6.904 30.185 ( -0.000 0.000 6.904) 6.904 30.381 ( 0.000 0.000 0.350) 0.350 30.381 ( -0.000 0.000 0.350) 0.350 33.194 ( 0.000 0.000 16.842) 16.842 33.720 ( 0.000 0.000 -1.360) 1.360 35.931 ( 0.000 0.000 1.052) 1.052 35.931 ( 0.000 0.000 1.052) 1.052 36.047 ( -0.000 -0.000 -2.611) 2.611 36.047 ( -0.000 0.000 -2.611) 2.611 36.303 ( -0.000 0.000 3.517) 3.517 36.810 ( 0.000 -0.000 -11.996) 11.996 ======================= Grid point 130 (26/40) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( -3.044 -4.456 18.005) 18.796 1.349 ( -2.866 1.839 17.793) 18.116 1.622 ( 5.235 1.019 3.819) 6.560 1.665 ( 5.219 3.842 3.677) 7.450 2.001 ( -2.839 -0.819 5.876) 6.577 2.100 ( 0.903 1.784 4.501) 4.925 2.135 ( 2.180 -0.706 3.541) 4.217 2.462 ( -6.047 0.744 3.305) 6.931 2.505 ( -0.490 -5.727 -1.244) 5.881 2.609 ( 6.691 5.439 11.161) 14.104 2.885 ( 2.961 1.761 5.820) 6.764 2.921 ( 1.542 0.749 11.650) 11.776 3.041 ( 2.934 1.348 -2.841) 4.301 3.077 ( 3.692 2.453 -5.034) 6.707 3.171 ( -0.109 0.428 6.008) 6.024 3.188 ( 1.746 0.524 4.159) 4.541 3.597 ( -3.371 -1.981 -3.036) 4.950 3.609 ( -4.308 -1.492 -2.309) 5.110 3.636 ( -2.151 -4.176 -4.967) 6.837 3.694 ( -3.128 1.441 -4.143) 5.387 3.826 ( 3.243 0.176 -2.421) 4.051 3.985 ( -1.418 -1.054 3.231) 3.682 4.037 ( -1.158 -0.564 -3.725) 3.942 4.056 ( 0.910 0.777 -9.121) 9.199 4.115 ( -3.178 -1.145 -3.727) 5.030 4.206 ( 0.430 0.090 -1.747) 1.802 4.330 ( 1.517 0.854 -0.600) 1.842 4.404 ( 2.604 1.399 -7.777) 8.320 4.520 ( 0.159 -0.233 0.415) 0.501 4.603 ( -0.174 -0.095 4.463) 4.468 4.638 ( -2.136 -1.570 -4.485) 5.210 4.679 ( 2.088 1.693 0.636) 2.763 4.954 ( -4.023 -1.715 -4.400) 6.203 5.005 ( 1.047 0.407 -6.470) 6.566 5.149 ( -7.744 -4.911 4.689) 10.300 5.235 ( -0.811 -1.412 3.588) 3.940 5.291 ( -1.844 0.161 9.051) 9.239 5.493 ( 3.867 2.089 0.938) 4.495 5.563 ( 4.135 2.213 4.729) 6.661 5.757 ( -1.082 0.092 -4.637) 4.762 5.769 ( 0.307 -0.396 -2.115) 2.173 6.232 ( -2.951 -1.712 -9.688) 10.271 12.791 ( -0.478 -0.205 2.561) 2.613 12.800 ( 0.176 -0.019 2.340) 2.347 12.815 ( 0.209 0.170 1.322) 1.349 12.928 ( 0.100 0.077 -1.477) 1.482 12.932 ( 0.555 0.298 -1.498) 1.625 12.953 ( 0.685 0.397 -3.149) 3.247 13.091 ( -0.939 -0.504 0.329) 1.115 13.097 ( -0.699 -0.416 -0.306) 0.869 13.110 ( 0.171 0.065 0.076) 0.198 13.121 ( 0.066 0.014 -0.712) 0.715 13.132 ( 0.411 0.270 -0.184) 0.524 13.184 ( -0.516 -0.298 -0.647) 0.879 17.323 ( -2.665 -1.544 -0.509) 3.122 17.330 ( -1.893 -1.128 -0.427) 2.244 17.357 ( -0.175 0.181 -0.442) 0.508 17.362 ( 0.025 -0.225 -0.778) 0.810 17.638 ( -2.053 -1.256 1.255) 2.714 17.656 ( 0.573 0.399 1.124) 1.323 17.759 ( -0.421 -0.379 -1.055) 1.197 17.766 ( 0.250 0.283 -0.916) 0.990 17.790 ( 1.704 1.072 -0.076) 2.015 17.814 ( 2.274 1.234 -0.938) 2.752 17.934 ( 3.599 2.136 0.954) 4.292 17.948 ( 0.212 0.054 0.499) 0.544 17.994 ( -0.525 -0.273 -0.271) 0.651 18.012 ( -0.624 -0.414 -0.742) 1.054 18.093 ( -0.261 -0.512 0.881) 1.052 18.099 ( -0.687 0.062 0.807) 1.062 18.144 ( 0.661 -0.111 -0.639) 0.926 18.147 ( 0.378 0.638 -0.696) 1.017 27.504 ( -1.165 -0.674 1.550) 2.052 27.534 ( 0.385 -0.388 0.203) 0.583 27.540 ( -0.548 0.580 0.023) 0.798 27.558 ( 0.969 0.243 -0.433) 1.089 27.607 ( 1.922 1.143 1.378) 2.627 27.825 ( -1.747 -1.008 -4.740) 5.151 28.876 ( 0.540 0.326 0.178) 0.655 28.908 ( 2.904 1.666 -0.432) 3.375 29.011 ( -1.273 0.036 -3.944) 4.145 29.026 ( 0.574 -0.585 -3.539) 3.633 29.100 ( 0.190 0.239 2.252) 2.273 29.588 ( -3.749 -2.147 -13.616) 14.285 30.141 ( -2.847 -1.617 8.248) 8.874 30.183 ( -0.151 -0.089 7.087) 7.089 30.396 ( 1.686 -0.092 -0.232) 1.704 30.407 ( 1.119 1.682 -0.596) 2.106 33.196 ( 0.211 0.114 16.470) 16.471 33.570 ( -10.434 -6.019 5.991) 13.453 35.916 ( -0.908 -0.917 1.311) 1.840 35.952 ( 1.522 1.577 1.684) 2.764 36.050 ( 0.401 -0.268 -2.873) 2.914 36.148 ( 6.448 3.946 -6.135) 9.736 36.295 ( -0.239 -0.167 2.507) 2.524 36.788 ( -1.794 -1.035 -12.063) 12.239 ======================= Grid point 131 (27/40) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( -1.037 -3.164 13.400) 13.808 1.372 ( 1.063 6.473 14.558) 15.968 1.703 ( -2.037 -4.549 2.412) 5.538 1.734 ( 6.891 -0.691 0.155) 6.927 1.968 ( -4.551 3.413 5.542) 7.942 2.108 ( 1.223 3.678 4.530) 5.961 2.194 ( 2.758 -2.782 3.229) 5.076 2.402 ( -1.516 -6.132 1.216) 6.432 2.404 ( -3.305 3.046 -0.502) 4.523 2.741 ( 3.601 2.796 -2.174) 5.051 2.938 ( 1.039 0.715 5.608) 5.748 3.031 ( 6.346 3.591 17.310) 18.783 3.129 ( 3.011 1.237 3.252) 4.601 3.162 ( 2.341 0.824 8.157) 8.526 3.186 ( 2.278 2.097 -1.185) 3.315 3.255 ( 4.070 2.214 0.110) 4.635 3.509 ( -3.260 -3.003 1.683) 4.741 3.537 ( -2.482 -1.088 -3.703) 4.588 3.573 ( -1.468 -0.602 -2.394) 2.872 3.647 ( -2.661 1.324 -4.480) 5.376 3.837 ( 1.038 -4.584 1.255) 4.865 3.891 ( -5.863 -3.873 -3.867) 8.021 4.002 ( -1.956 -0.114 6.325) 6.622 4.067 ( -2.506 4.881 -6.668) 8.635 4.088 ( 0.135 -0.472 -3.998) 4.029 4.185 ( 0.836 -2.366 -4.965) 5.563 4.388 ( 1.802 1.124 -0.387) 2.159 4.448 ( 1.666 0.165 -1.678) 2.370 4.527 ( -4.948 -4.108 -1.643) 6.638 4.571 ( 3.782 0.163 -4.521) 5.897 4.597 ( -0.904 0.583 4.300) 4.433 4.679 ( -2.973 1.152 -1.445) 3.501 4.884 ( -1.342 -1.191 -3.799) 4.201 4.985 ( -5.018 0.397 -3.028) 5.874 5.080 ( 4.793 -1.647 -3.298) 6.047 5.206 ( 0.265 -2.962 1.491) 3.327 5.249 ( -3.824 2.253 6.203) 7.627 5.570 ( 2.507 1.400 2.433) 3.764 5.671 ( 3.831 0.172 0.426) 3.859 5.752 ( 0.687 3.160 -4.366) 5.433 5.770 ( 1.030 -0.274 -0.231) 1.091 6.119 ( -6.256 -3.747 -4.421) 8.528 12.780 ( -0.414 -0.114 2.873) 2.905 12.801 ( 0.118 -0.191 2.264) 2.275 12.826 ( 0.428 0.382 1.375) 1.490 12.929 ( -0.030 0.017 -0.916) 0.916 12.950 ( 0.931 0.477 -1.387) 1.737 12.969 ( 0.523 0.324 -2.592) 2.664 13.073 ( -0.672 -0.298 -0.407) 0.841 13.078 ( -0.752 -0.438 -0.185) 0.890 13.115 ( 0.283 0.073 -0.101) 0.309 13.121 ( 0.094 -0.165 -0.797) 0.819 13.137 ( -0.127 0.170 -0.590) 0.627 13.170 ( -0.574 -0.349 -0.632) 0.922 17.265 ( -1.852 -1.140 -0.641) 2.267 17.285 ( -1.621 -0.840 -0.698) 1.954 17.356 ( -0.153 0.190 -0.642) 0.686 17.360 ( 0.057 -0.271 -0.517) 0.587 17.602 ( -0.899 -0.606 0.585) 1.232 17.669 ( 0.335 0.283 0.565) 0.715 17.749 ( -0.211 -0.150 -2.101) 2.117 17.776 ( 0.364 0.182 -1.593) 1.644 17.833 ( 1.399 1.170 0.313) 1.850 17.856 ( 1.380 0.563 -0.037) 1.491 17.946 ( -0.318 0.222 0.147) 0.415 17.974 ( -0.886 -0.780 -0.232) 1.203 18.007 ( 1.313 -0.322 1.303) 1.877 18.010 ( 0.970 1.271 1.746) 2.367 18.081 ( -0.403 -0.733 0.686) 1.082 18.101 ( 0.583 1.191 0.164) 1.337 18.150 ( 0.311 -0.448 -0.924) 1.073 18.156 ( -0.102 0.373 -1.011) 1.083 27.485 ( -0.318 -0.251 1.824) 1.868 27.516 ( -0.921 -0.497 0.501) 1.161 27.556 ( 0.581 0.717 0.440) 1.022 27.580 ( 0.994 0.146 -0.549) 1.145 27.656 ( 2.119 1.310 -0.566) 2.555 27.772 ( -2.485 -1.440 -3.737) 4.713 28.895 ( 1.111 0.516 -0.116) 1.231 28.969 ( -1.920 1.190 -1.720) 2.839 28.984 ( 1.896 -0.037 -0.973) 2.131 29.025 ( 0.460 -1.133 -0.849) 1.488 29.146 ( 3.604 2.242 -3.074) 5.241 29.466 ( -6.204 -3.332 -11.166) 13.202 30.081 ( -1.919 -1.027 9.591) 9.835 30.179 ( -0.149 -0.121 7.421) 7.424 30.428 ( 3.801 -4.086 -1.430) 5.761 30.438 ( -1.578 5.284 -1.365) 5.681 33.200 ( -0.005 -0.158 16.298) 16.299 33.336 ( -7.562 -4.228 14.144) 16.587 35.889 ( -0.796 -0.897 1.756) 2.126 36.006 ( 0.874 3.331 2.618) 4.326 36.059 ( 2.074 -1.777 -2.534) 3.725 36.217 ( -1.469 -0.107 -1.506) 2.106 36.366 ( 5.891 3.242 -7.583) 10.135 36.729 ( -2.961 -1.705 -12.309) 12.775 ======================= Grid point 132 (28/40) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( 0.000 0.000 9.682) 9.682 1.487 ( 0.000 0.000 7.588) 7.588 1.572 ( 0.000 -0.000 7.771) 7.771 1.820 ( 0.000 0.000 -8.390) 8.390 1.918 ( 0.000 0.000 11.972) 11.972 2.149 ( 0.000 0.000 6.207) 6.207 2.250 ( 0.000 -0.000 3.051) 3.051 2.285 ( 0.000 0.000 -1.354) 1.354 2.418 ( 0.000 0.000 -0.409) 0.409 2.796 ( 0.000 0.000 -3.752) 3.752 2.958 ( 0.000 0.000 2.293) 2.293 3.097 ( 0.000 0.000 12.151) 12.151 3.144 ( 0.000 -0.000 10.344) 10.344 3.226 ( 0.000 0.000 12.551) 12.551 3.239 ( 0.000 0.000 0.072) 0.072 3.300 ( 0.000 0.000 1.687) 1.687 3.461 ( 0.000 0.000 1.176) 1.176 3.510 ( 0.000 0.000 -3.511) 3.511 3.573 ( 0.000 -0.000 -1.615) 1.615 3.614 ( 0.000 0.000 -9.475) 9.475 3.803 ( 0.000 0.000 -3.856) 3.856 3.812 ( 0.000 0.000 9.702) 9.702 3.960 ( 0.000 0.000 3.997) 3.997 4.089 ( 0.000 0.000 -5.759) 5.759 4.098 ( 0.000 -0.000 -3.674) 3.674 4.169 ( 0.000 0.000 -7.690) 7.690 4.417 ( 0.000 0.000 0.512) 0.512 4.435 ( 0.000 0.000 0.257) 0.257 4.468 ( 0.000 0.000 1.498) 1.498 4.582 ( 0.000 0.000 -5.262) 5.262 4.634 ( 0.000 0.000 2.904) 2.904 4.645 ( 0.000 0.000 -2.744) 2.744 4.855 ( 0.000 0.000 -6.387) 6.387 4.950 ( 0.000 0.000 -2.436) 2.436 5.129 ( 0.000 -0.000 -5.612) 5.612 5.191 ( -0.000 0.000 3.647) 3.647 5.219 ( 0.000 0.000 4.372) 4.372 5.601 ( 0.000 0.000 3.552) 3.552 5.684 ( 0.000 -0.000 -5.055) 5.055 5.764 ( 0.000 0.000 0.041) 0.041 5.864 ( 0.000 0.000 -3.686) 3.686 5.988 ( -0.000 -0.000 0.205) 0.205 12.776 ( 0.000 0.000 3.054) 3.054 12.801 ( 0.000 -0.000 2.294) 2.294 12.832 ( 0.000 0.000 1.255) 1.255 12.928 ( 0.000 0.000 -0.575) 0.575 12.970 ( -0.000 -0.000 -1.125) 1.125 12.970 ( 0.000 0.000 -2.405) 2.405 13.063 ( 0.000 0.000 -0.890) 0.890 13.068 ( 0.000 -0.000 -0.178) 0.178 13.119 ( 0.000 0.000 -0.104) 0.104 13.121 ( 0.000 -0.000 -0.925) 0.925 13.135 ( 0.000 0.000 -0.948) 0.948 13.162 ( 0.000 0.000 -0.472) 0.472 17.242 ( 0.000 0.000 -0.852) 0.852 17.265 ( 0.000 0.000 -0.852) 0.852 17.355 ( 0.000 0.000 -0.830) 0.830 17.359 ( 0.000 0.000 -0.286) 0.286 17.591 ( 0.000 0.000 0.286) 0.286 17.673 ( 0.000 0.000 0.268) 0.268 17.747 ( 0.000 0.000 -2.456) 2.456 17.780 ( 0.000 0.000 -1.761) 1.761 17.853 ( 0.000 0.000 0.294) 0.294 17.872 ( 0.000 0.000 0.504) 0.504 17.951 ( -0.000 -0.000 -0.215) 0.215 17.953 ( 0.000 0.000 0.088) 0.088 18.019 ( 0.000 0.000 2.270) 2.270 18.020 ( -0.000 -0.000 2.385) 2.385 18.075 ( 0.000 0.000 0.659) 0.659 18.120 ( 0.000 -0.000 -0.474) 0.474 18.150 ( -0.000 0.000 -1.155) 1.155 18.153 ( 0.000 0.000 -1.099) 1.099 27.484 ( 0.000 -0.000 1.546) 1.546 27.503 ( 0.000 0.000 0.997) 0.997 27.566 ( 0.000 0.000 0.549) 0.549 27.590 ( 0.000 0.000 -0.533) 0.533 27.705 ( 0.000 0.000 -2.110) 2.110 27.718 ( 0.000 0.000 -2.601) 2.601 28.922 ( 0.000 0.000 -0.600) 0.600 28.932 ( -0.000 0.000 -0.748) 0.748 29.012 ( 0.000 0.000 -0.321) 0.321 29.022 ( 0.000 0.000 -0.827) 0.827 29.229 ( 0.000 0.000 -5.923) 5.923 29.354 ( 0.000 0.000 -8.839) 8.839 30.058 ( 0.000 0.000 9.895) 9.895 30.177 ( 0.000 0.000 7.598) 7.598 30.440 ( -0.000 0.000 -1.957) 1.957 30.454 ( 0.000 -0.000 -1.563) 1.563 33.191 ( 0.000 0.000 18.568) 18.568 33.252 ( 0.000 0.000 14.099) 14.099 35.877 ( 0.000 0.000 1.961) 1.961 36.029 ( 0.000 -0.000 0.562) 0.562 36.082 ( 0.000 0.000 1.736) 1.736 36.188 ( 0.000 0.000 -2.668) 2.668 36.455 ( 0.000 0.000 -9.395) 9.395 36.679 ( 0.000 0.000 -12.715) 12.715 ======================= Grid point 137 (29/40) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( -3.379 0.606 16.053) 16.416 1.358 ( 5.802 -1.884 14.265) 15.515 1.634 ( -1.749 3.865 2.890) 5.133 1.764 ( -1.982 0.885 0.226) 2.182 1.980 ( 3.894 -1.269 7.358) 8.421 2.096 ( 1.569 -0.821 3.791) 4.184 2.219 ( -0.596 8.802 1.568) 8.961 2.326 ( -2.515 -9.833 1.621) 10.278 2.515 ( -0.896 1.789 2.128) 2.920 2.685 ( 2.390 1.740 -1.668) 3.394 2.958 ( 4.637 3.866 13.164) 14.482 2.978 ( -0.526 4.030 10.803) 11.542 3.077 ( 2.419 4.265 0.422) 4.921 3.158 ( -0.162 1.365 7.615) 7.738 3.185 ( 4.378 3.284 -3.245) 6.363 3.222 ( 0.248 2.831 2.264) 3.634 3.530 ( -4.106 -5.001 -0.295) 6.478 3.550 ( -0.854 -2.721 -1.500) 3.223 3.583 ( -1.372 -1.294 -5.493) 5.808 3.648 ( 0.911 -3.752 -2.827) 4.785 3.870 ( -2.401 3.523 -1.284) 4.452 3.936 ( -5.146 -4.656 -1.673) 7.138 3.995 ( 1.946 -2.198 5.807) 6.507 4.061 ( 3.043 -1.370 -11.060) 11.553 4.106 ( -0.949 -1.921 -2.014) 2.941 4.185 ( -1.109 0.655 -2.193) 2.543 4.362 ( 0.803 1.288 -1.128) 1.891 4.440 ( 0.531 2.230 -3.543) 4.220 4.532 ( -2.307 -2.494 -0.966) 3.532 4.565 ( -0.805 0.102 -3.436) 3.530 4.626 ( 0.176 1.930 2.954) 3.533 4.698 ( 1.723 -2.231 -1.066) 3.014 4.896 ( -1.771 -3.559 -3.537) 5.321 4.989 ( 1.166 -1.928 -3.731) 4.359 5.101 ( -5.897 0.324 -1.288) 6.045 5.148 ( 0.568 -2.498 3.137) 4.050 5.298 ( 0.694 -1.436 5.247) 5.484 5.549 ( 1.642 3.096 2.308) 4.196 5.651 ( 1.837 5.960 2.816) 6.843 5.738 ( 0.873 -2.015 -2.470) 3.305 5.773 ( -0.039 0.915 -3.688) 3.800 6.158 ( -3.212 -5.424 -5.791) 8.560 12.779 ( -0.316 -0.683 2.839) 2.937 12.807 ( 0.011 0.558 2.160) 2.231 12.820 ( 0.387 0.265 1.468) 1.541 12.928 ( -0.012 -0.076 -1.079) 1.081 12.945 ( 0.476 0.907 -1.391) 1.728 12.966 ( 0.451 0.765 -2.777) 2.915 13.072 ( -0.515 -0.984 -0.398) 1.180 13.094 ( -0.130 -0.472 -0.123) 0.504 13.103 ( -0.274 -0.077 0.010) 0.285 13.123 ( -0.094 0.029 -0.677) 0.684 13.137 ( 0.238 0.143 -0.502) 0.573 13.174 ( -0.360 -0.609 -0.674) 0.977 17.276 ( -1.410 -2.343 -0.515) 2.783 17.299 ( -0.964 -1.806 -0.739) 2.177 17.352 ( 0.035 -0.194 -0.338) 0.391 17.361 ( -0.223 -0.096 -0.797) 0.833 17.615 ( -0.552 -0.753 0.706) 1.171 17.660 ( 0.104 -0.021 0.764) 0.771 17.749 ( -0.158 -0.205 -1.721) 1.740 17.774 ( 0.193 0.334 -1.734) 1.776 17.826 ( 1.458 1.984 0.321) 2.483 17.848 ( 0.838 1.805 -0.253) 2.006 17.944 ( -0.041 -0.547 0.267) 0.610 17.982 ( -0.498 -0.368 -0.152) 0.638 17.990 ( 0.788 1.482 1.417) 2.197 18.014 ( 0.485 1.076 0.419) 1.252 18.072 ( -0.632 -0.801 1.344) 1.688 18.108 ( 0.738 0.318 0.025) 0.804 18.144 ( -0.280 0.263 -0.636) 0.743 18.158 ( 0.308 0.198 -1.065) 1.126 27.487 ( -0.452 -0.700 1.836) 2.016 27.520 ( -0.589 -0.996 0.385) 1.220 27.554 ( 0.852 0.777 0.286) 1.188 27.579 ( 0.489 1.603 -0.645) 1.796 27.638 ( 1.054 1.655 0.123) 1.966 27.788 ( -1.388 -2.401 -4.039) 4.899 28.893 ( 0.704 1.330 0.049) 1.505 28.951 ( 1.178 1.392 -1.085) 2.122 29.000 ( 1.049 -0.596 -0.797) 1.446 29.036 ( -1.496 1.738 -4.073) 4.674 29.106 ( 1.087 0.711 -0.344) 1.344 29.502 ( -3.331 -6.049 -12.133) 13.960 30.094 ( -1.305 -2.392 10.317) 10.671 30.186 ( 0.227 0.414 6.333) 6.350 30.369 ( -1.439 -1.532 0.460) 2.151 30.481 ( 2.789 4.032 -2.640) 5.568 33.200 ( 0.051 0.245 15.981) 15.983 33.387 ( -5.475 -9.616 12.934) 17.021 35.907 ( -0.952 -0.181 1.335) 1.649 35.967 ( 1.899 -0.192 1.682) 2.544 36.054 ( -0.946 0.988 -0.621) 1.502 36.274 ( 5.405 5.373 -8.908) 11.724 36.290 ( -1.155 1.379 -0.108) 1.802 36.747 ( -1.637 -2.839 -12.225) 12.657 ======================= Grid point 138 (30/40) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( -1.501 4.877 9.574) 10.849 1.482 ( 8.569 0.816 9.687) 12.959 1.574 ( -8.379 -5.311 0.411) 9.929 1.720 ( 2.649 2.119 2.493) 4.210 2.010 ( -1.306 -0.675 6.507) 6.671 2.105 ( -0.943 -5.453 2.697) 6.157 2.206 ( 1.437 -2.084 5.033) 5.634 2.336 ( 1.493 9.605 0.176) 9.722 2.505 ( -5.032 3.467 2.266) 6.517 2.731 ( 4.179 -3.852 -5.583) 7.967 2.984 ( -0.538 3.034 6.199) 6.922 3.081 ( 1.736 0.229 5.911) 6.165 3.151 ( 3.704 0.788 18.734) 19.113 3.170 ( -0.725 0.550 8.165) 8.215 3.241 ( 0.881 3.383 -2.196) 4.129 3.315 ( 3.077 2.588 -1.372) 4.248 3.421 ( -1.529 -4.459 3.859) 6.092 3.527 ( -1.251 -0.624 -5.928) 6.091 3.552 ( 1.538 -1.296 -3.943) 4.427 3.617 ( -1.558 -2.926 -4.752) 5.794 3.801 ( -3.468 1.161 -0.832) 3.751 3.888 ( -0.482 2.926 6.887) 7.499 3.983 ( -1.650 -1.420 3.933) 4.495 4.017 ( -0.659 -7.226 -2.711) 7.746 4.114 ( 1.060 1.209 -7.931) 8.093 4.212 ( -0.047 4.719 -5.809) 7.484 4.378 ( 1.823 -1.556 0.008) 2.396 4.420 ( -2.025 -4.580 -0.670) 5.053 4.467 ( -0.006 2.311 -0.842) 2.460 4.623 ( 1.276 2.074 -6.222) 6.681 4.641 ( -1.171 2.116 2.252) 3.304 4.675 ( -1.230 -0.490 -0.911) 1.607 4.823 ( -0.891 -3.700 -4.125) 5.612 4.977 ( -2.203 -2.977 -2.876) 4.689 5.054 ( 3.130 1.274 1.209) 3.589 5.172 ( 1.520 -0.840 -0.643) 1.852 5.269 ( -2.283 -0.236 1.704) 2.859 5.605 ( 1.140 2.053 2.838) 3.683 5.680 ( -0.809 -0.287 2.623) 2.760 5.763 ( 0.985 1.308 -5.120) 5.375 5.835 ( 4.290 3.525 -3.301) 6.459 6.018 ( -5.145 -5.629 -1.100) 7.705 12.769 ( 0.023 -0.596 3.167) 3.222 12.811 ( -0.303 0.845 2.016) 2.207 12.829 ( 0.324 -0.017 1.442) 1.478 12.926 ( 0.025 -0.244 -0.573) 0.624 12.966 ( 0.578 0.959 -1.376) 1.774 12.977 ( -0.051 0.389 -2.232) 2.266 13.054 ( -0.217 -1.056 -1.066) 1.516 13.084 ( -0.753 0.574 0.183) 0.965 13.105 ( 0.780 -0.503 -0.549) 1.078 13.117 ( -0.175 -0.515 -0.640) 0.840 13.143 ( -0.039 0.442 -0.796) 0.911 13.162 ( -0.250 -0.361 -0.599) 0.743 17.240 ( -0.496 -0.988 -0.807) 1.369 17.271 ( -0.664 -0.530 -1.016) 1.324 17.353 ( 0.305 -0.250 -0.317) 0.506 17.356 ( -0.170 -0.188 -0.771) 0.811 17.604 ( -0.704 0.810 0.279) 1.109 17.659 ( 0.550 -1.231 0.292) 1.379 17.750 ( -0.086 0.489 -2.191) 2.246 17.778 ( 0.171 -0.216 -2.082) 2.100 17.861 ( 0.137 1.188 0.391) 1.258 17.879 ( 0.470 1.728 0.555) 1.875 17.944 ( 0.893 -0.397 -0.002) 0.977 17.953 ( -1.233 -1.189 -0.083) 1.715 18.011 ( 0.752 0.664 2.073) 2.303 18.027 ( -0.463 0.274 2.333) 2.395 18.063 ( 0.389 -0.675 0.979) 1.251 18.128 ( 0.416 1.025 -0.619) 1.267 18.144 ( 0.129 -0.038 -0.817) 0.828 18.156 ( -0.314 -0.378 -1.397) 1.481 27.480 ( 0.128 -0.145 1.608) 1.620 27.500 ( -0.339 -0.954 0.861) 1.329 27.572 ( 0.133 0.692 0.554) 0.897 27.603 ( -0.132 1.935 -0.734) 2.074 27.678 ( 2.095 0.767 -1.468) 2.671 27.733 ( -1.880 -2.239 -2.942) 4.148 28.917 ( 0.300 1.279 -0.211) 1.331 28.984 ( -0.945 0.118 0.271) 0.990 28.988 ( 0.148 1.014 -1.048) 1.466 29.034 ( -0.593 1.184 -2.127) 2.505 29.172 ( 4.814 1.050 -4.772) 6.859 29.365 ( -3.915 -6.329 -9.804) 12.309 30.060 ( -0.543 -0.807 11.682) 11.723 30.197 ( -0.577 1.933 5.899) 6.234 30.337 ( 1.597 -4.381 0.979) 4.764 30.551 ( -0.630 4.815 -4.247) 6.451 33.196 ( -0.715 -0.067 16.956) 16.971 33.246 ( -1.507 -3.851 15.572) 16.112 35.891 ( -0.979 1.048 1.578) 2.133 35.991 ( 2.062 -3.729 -1.189) 4.424 36.054 ( 0.272 1.089 5.313) 5.430 36.279 ( -3.500 4.974 -4.338) 7.470 36.408 ( 4.817 0.512 -9.059) 10.273 36.684 ( -1.628 -2.290 -12.734) 13.040 ======================= Grid point 139 (31/40) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( -1.395 6.515 9.482) 11.589 1.369 ( -5.811 -5.310 7.881) 11.139 1.663 ( 9.649 0.489 3.990) 10.453 1.748 ( -2.646 -3.230 -2.793) 5.023 1.951 ( -1.188 1.985 9.855) 10.123 2.132 ( 3.981 -1.629 4.705) 6.375 2.167 ( -0.671 -0.009 4.057) 4.112 2.396 ( -7.256 -2.038 0.771) 7.576 2.475 ( 0.749 9.459 -1.177) 9.561 2.729 ( 0.751 -5.443 -2.543) 6.055 2.998 ( -2.404 2.823 2.112) 4.267 3.054 ( -1.643 -2.174 9.816) 10.188 3.135 ( -0.574 -0.753 13.894) 13.926 3.211 ( -1.175 -1.845 13.365) 13.542 3.254 ( -3.055 0.971 -4.009) 5.133 3.289 ( -3.579 -0.554 2.483) 4.391 3.437 ( 4.925 -1.659 -0.681) 5.242 3.512 ( 0.076 0.892 -2.366) 2.530 3.542 ( 0.988 -1.139 -6.489) 6.662 3.623 ( 1.589 -0.226 -3.967) 4.279 3.820 ( 2.917 3.430 3.516) 5.713 3.933 ( -1.337 3.255 -2.616) 4.385 3.951 ( 1.480 -2.573 6.867) 7.481 3.975 ( 3.264 -0.494 -3.367) 4.715 4.108 ( -1.734 0.213 -5.745) 6.005 4.230 ( -2.203 0.938 -5.056) 5.594 4.372 ( 0.862 -2.250 0.368) 2.438 4.435 ( 5.232 -1.000 -0.094) 5.328 4.496 ( -1.489 1.175 -3.547) 4.023 4.572 ( -0.449 1.294 -3.634) 3.883 4.652 ( -1.193 1.002 2.677) 3.098 4.673 ( -2.422 0.899 -1.095) 2.806 4.836 ( 4.504 -1.148 -5.577) 7.260 4.942 ( 0.240 0.534 -2.831) 2.891 5.106 ( 2.160 -2.368 0.061) 3.206 5.161 ( -0.570 -2.402 -0.724) 2.573 5.256 ( -0.009 2.910 3.284) 4.388 5.604 ( -2.264 0.081 3.484) 4.156 5.691 ( 2.063 0.284 -0.328) 2.108 5.768 ( -2.115 -0.185 -5.919) 6.288 5.818 ( -5.845 -1.576 0.015) 6.054 6.022 ( 7.297 1.419 -1.830) 7.656 12.769 ( 0.456 -0.293 3.151) 3.198 12.813 ( -0.426 0.713 2.090) 2.249 12.828 ( -0.254 -0.342 1.390) 1.454 12.926 ( 0.179 -0.136 -0.570) 0.612 12.967 ( -1.150 -0.088 -1.533) 1.918 12.977 ( -0.254 0.301 -2.069) 2.106 13.054 ( 1.003 -0.352 -1.015) 1.469 13.082 ( -0.167 0.850 -0.110) 0.873 13.109 ( 0.051 -0.863 -0.042) 0.865 13.118 ( 0.743 -0.167 -0.894) 1.174 13.141 ( -0.520 0.363 -0.835) 1.049 13.163 ( 0.440 0.022 -0.587) 0.734 17.241 ( 1.141 -0.080 -0.818) 1.406 17.270 ( 0.733 0.331 -0.973) 1.263 17.352 ( -0.005 -0.234 -0.589) 0.634 17.357 ( 0.337 -0.109 -0.535) 0.642 17.605 ( -0.292 1.024 0.289) 1.103 17.658 ( 0.729 -1.098 0.289) 1.349 17.751 ( -0.360 0.324 -2.227) 2.279 17.778 ( 0.108 -0.279 -2.050) 2.072 17.858 ( -1.371 0.569 0.490) 1.563 17.882 ( -1.627 0.422 0.348) 1.716 17.933 ( 0.348 -0.416 0.382) 0.663 17.963 ( 1.238 -0.055 -0.275) 1.269 18.012 ( -0.803 -0.395 2.319) 2.485 18.028 ( 0.081 0.501 1.895) 1.962 18.064 ( 0.492 -0.717 1.237) 1.512 18.123 ( -1.458 0.272 -0.945) 1.758 18.148 ( 0.284 -0.242 -0.972) 1.041 18.155 ( 0.298 0.160 -1.062) 1.115 27.480 ( 0.093 -0.219 1.605) 1.623 27.499 ( 0.966 -0.144 0.858) 1.300 27.570 ( -0.865 0.315 0.616) 1.107 27.606 ( -1.357 1.010 -0.857) 1.896 27.677 ( -1.737 -1.420 -1.364) 2.625 27.733 ( 2.847 0.484 -2.980) 4.150 28.925 ( -1.223 -0.053 -0.178) 1.237 28.948 ( -0.865 1.494 -0.456) 1.786 29.016 ( -0.910 -0.503 -0.479) 1.145 29.036 ( 0.734 1.856 -1.543) 2.523 29.175 ( -3.639 -3.899 -5.536) 7.688 29.359 ( 7.414 0.448 -9.459) 12.027 30.059 ( 0.923 0.085 11.818) 11.854 30.197 ( -1.357 1.430 5.562) 5.901 30.341 ( 3.355 -3.742 1.106) 5.146 30.548 ( -4.164 3.126 -4.194) 6.686 33.201 ( 0.343 0.572 16.611) 16.624 33.241 ( 4.174 -0.612 15.900) 16.450 35.897 ( -0.100 1.548 1.383) 2.078 35.974 ( 0.585 -2.917 0.194) 2.981 36.069 ( 0.518 -0.804 4.296) 4.401 36.275 ( -2.985 5.626 -4.643) 7.881 36.410 ( -2.726 -3.824 -8.921) 10.081 36.684 ( 2.795 0.268 -12.738) 13.043 ======================= Grid point 144 (32/40) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( -0.000 0.000 7.060) 7.060 1.455 ( -2.547 -5.094 2.417) 6.187 1.455 ( 2.547 5.094 2.417) 6.187 1.823 ( 0.000 -0.000 0.222) 0.222 1.979 ( -0.659 -1.318 8.178) 8.310 1.979 ( 0.659 1.318 8.178) 8.310 2.215 ( -0.000 -0.000 4.673) 4.673 2.492 ( -0.000 -0.000 6.560) 6.560 2.594 ( -3.620 -7.240 -4.612) 9.317 2.594 ( 3.620 7.240 -4.612) 9.317 3.017 ( -0.000 -0.000 8.350) 8.350 3.108 ( 0.000 0.000 -5.168) 5.168 3.149 ( -0.716 -1.432 17.806) 17.878 3.149 ( 0.716 1.432 17.806) 17.878 3.319 ( -1.070 -2.140 -1.615) 2.887 3.319 ( 1.070 2.140 -1.615) 2.887 3.367 ( -0.000 -0.000 2.227) 2.227 3.530 ( -0.390 -0.780 -5.601) 5.669 3.530 ( 0.390 0.780 -5.601) 5.669 3.578 ( -0.000 -0.000 -2.317) 2.317 3.863 ( -1.918 -3.835 0.356) 4.303 3.863 ( 1.918 3.835 0.356) 4.303 3.962 ( -0.482 -0.963 3.104) 3.286 3.962 ( 0.482 0.963 3.104) 3.286 4.132 ( -0.000 -0.000 -6.769) 6.769 4.278 ( -0.000 -0.000 -5.161) 5.161 4.351 ( -0.235 -0.470 0.010) 0.526 4.351 ( 0.235 0.470 0.010) 0.526 4.557 ( -1.913 -3.827 -3.706) 5.661 4.557 ( 1.913 3.827 -3.706) 5.660 4.664 ( -0.000 -0.000 2.431) 2.431 4.744 ( -1.921 -3.841 -3.599) 5.603 4.744 ( 1.921 3.841 -3.599) 5.603 4.930 ( -0.000 0.000 -1.262) 1.262 5.115 ( -1.529 -3.058 0.599) 3.471 5.115 ( 1.529 3.058 0.599) 3.471 5.273 ( -0.000 -0.000 -0.686) 0.686 5.649 ( -0.960 -1.919 3.895) 4.447 5.649 ( 0.960 1.919 3.895) 4.447 5.796 ( -0.000 -0.000 -12.260) 12.260 5.909 ( -2.049 -4.099 0.617) 4.624 5.909 ( 2.049 4.099 0.617) 4.624 12.763 ( -0.000 -0.000 3.335) 3.335 12.825 ( -0.178 -0.357 1.673) 1.720 12.825 ( 0.178 0.357 1.673) 1.720 12.923 ( -0.000 -0.000 -0.400) 0.400 12.981 ( -0.076 -0.153 -1.704) 1.712 12.981 ( 0.076 0.153 -1.704) 1.712 13.039 ( -0.000 -0.000 -1.259) 1.259 13.098 ( -0.291 -0.582 0.365) 0.746 13.098 ( 0.291 0.582 0.365) 0.746 13.105 ( -0.000 0.000 -1.919) 1.919 13.153 ( -0.229 -0.459 -0.711) 0.877 13.153 ( 0.229 0.459 -0.711) 0.877 17.229 ( -0.000 -0.000 -0.912) 0.912 17.265 ( -0.000 -0.000 -1.210) 1.210 17.352 ( -0.061 -0.122 -0.532) 0.549 17.352 ( 0.061 0.122 -0.532) 0.549 17.629 ( -0.635 -1.271 0.141) 1.428 17.629 ( 0.635 1.271 0.141) 1.428 17.766 ( -0.369 -0.738 -2.211) 2.360 17.766 ( 0.369 0.738 -2.211) 2.360 17.876 ( 0.000 -0.000 0.529) 0.529 17.910 ( -0.000 -0.000 0.387) 0.387 17.934 ( -0.253 -0.507 0.287) 0.635 17.934 ( 0.253 0.507 0.287) 0.635 18.025 ( -0.192 -0.384 2.268) 2.308 18.025 ( 0.192 0.384 2.268) 2.308 18.055 ( -0.000 0.000 1.402) 1.402 18.143 ( -0.140 -0.280 -0.974) 1.023 18.143 ( 0.140 0.280 -0.974) 1.023 18.148 ( 0.000 -0.000 -1.460) 1.460 27.484 ( -0.240 -0.480 1.238) 1.349 27.484 ( 0.240 0.480 1.238) 1.349 27.581 ( -0.000 -0.000 0.757) 0.757 27.633 ( -0.000 0.000 -1.211) 1.211 27.693 ( -0.535 -1.071 -2.070) 2.391 27.693 ( 0.535 1.071 -2.070) 2.391 28.931 ( -0.000 -0.000 0.329) 0.329 29.000 ( -0.624 -1.247 -0.008) 1.394 29.000 ( 0.624 1.247 -0.008) 1.394 29.037 ( -0.000 -0.000 -2.666) 2.666 29.235 ( -2.315 -4.630 -7.672) 9.255 29.235 ( 2.315 4.630 -7.672) 9.255 30.052 ( -0.000 -0.000 13.259) 13.259 30.254 ( -1.577 -3.154 3.307) 4.835 30.254 ( 1.577 3.154 3.307) 4.835 30.606 ( -0.000 -0.000 -5.475) 5.475 33.199 ( -0.166 -0.332 16.596) 16.600 33.199 ( 0.166 0.332 16.596) 16.600 35.927 ( -1.011 -2.022 0.457) 2.307 35.927 ( 1.011 2.022 0.457) 2.307 36.061 ( -0.000 -0.000 6.604) 6.604 36.377 ( -1.625 -3.250 -7.429) 8.270 36.377 ( 1.625 3.250 -7.429) 8.270 36.656 ( -0.000 -0.000 -13.318) 13.318 ======================= Grid point 172 (33/40) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( -0.000 0.000 5.218) 5.218 1.629 ( -0.000 0.000 5.218) 5.218 1.632 ( -0.000 0.000 3.352) 3.352 1.632 ( 0.000 0.000 3.352) 3.352 2.232 ( -0.000 -0.000 10.955) 10.955 2.232 ( -0.000 -0.000 10.955) 10.955 2.266 ( 0.000 0.000 9.653) 9.653 2.425 ( -0.000 0.000 -8.293) 8.293 2.425 ( -0.000 0.000 -8.293) 8.293 2.482 ( -0.000 0.000 -11.884) 11.884 3.026 ( -0.000 0.000 5.534) 5.534 3.026 ( -0.000 0.000 5.534) 5.534 3.137 ( -0.000 0.000 15.533) 15.533 3.155 ( 0.000 0.000 9.738) 9.738 3.189 ( -0.000 -0.000 -7.010) 7.010 3.189 ( 0.000 0.000 -7.010) 7.010 3.557 ( 0.000 0.000 0.301) 0.301 3.557 ( -0.000 0.000 0.301) 0.301 3.634 ( -0.000 0.000 -4.612) 4.612 3.634 ( -0.000 0.000 -4.612) 4.612 3.749 ( 0.000 -0.000 6.320) 6.320 3.980 ( -0.000 0.000 1.411) 1.411 3.980 ( 0.000 0.000 1.411) 1.411 4.033 ( -0.000 0.000 -17.976) 17.976 4.058 ( -0.000 0.000 -6.162) 6.162 4.058 ( -0.000 0.000 -6.162) 6.162 4.185 ( 0.000 0.000 5.714) 5.714 4.283 ( 0.000 0.000 -3.671) 3.671 4.583 ( -0.000 0.000 1.023) 1.023 4.608 ( -0.000 0.000 -1.659) 1.659 4.721 ( -0.000 0.000 7.321) 7.321 4.721 ( -0.000 0.000 7.321) 7.321 4.865 ( 0.000 -0.000 -7.510) 7.510 4.865 ( -0.000 0.000 -7.510) 7.510 5.319 ( -0.000 0.000 1.704) 1.704 5.353 ( 0.000 0.000 -2.265) 2.265 5.502 ( 0.000 -0.000 9.616) 9.616 5.502 ( -0.000 0.000 9.616) 9.616 5.662 ( 0.000 0.000 -7.006) 7.006 5.662 ( 0.000 0.000 -7.006) 7.006 5.714 ( -0.000 0.000 13.833) 13.833 5.997 ( 0.000 0.000 -14.912) 14.912 12.842 ( 0.000 0.000 1.830) 1.830 12.844 ( 0.000 0.000 2.475) 2.475 12.844 ( 0.000 -0.000 2.475) 2.475 12.885 ( 0.000 0.000 -2.669) 2.669 12.889 ( -0.000 0.000 -2.159) 2.159 12.889 ( -0.000 -0.000 -2.159) 2.159 13.104 ( -0.000 0.000 0.016) 0.016 13.104 ( 0.000 -0.000 0.016) 0.016 13.108 ( 0.000 -0.000 -0.403) 0.403 13.108 ( -0.000 0.000 -0.403) 0.403 13.145 ( 0.000 0.000 1.629) 1.629 13.173 ( 0.000 0.000 -1.246) 1.246 17.352 ( 0.000 -0.000 -0.146) 0.146 17.352 ( 0.000 0.000 -0.146) 0.146 17.353 ( 0.000 0.000 -0.268) 0.268 17.353 ( 0.000 -0.000 -0.268) 0.268 17.677 ( -0.000 0.000 1.681) 1.681 17.700 ( 0.000 0.000 -0.402) 0.402 17.759 ( -0.000 0.000 -0.075) 0.075 17.759 ( 0.000 0.000 -0.075) 0.075 17.760 ( 0.000 0.000 -0.190) 0.190 17.760 ( -0.000 0.000 -0.190) 0.190 17.904 ( -0.000 0.000 2.423) 2.423 17.951 ( -0.000 0.000 -0.772) 0.772 17.981 ( -0.000 0.000 -1.508) 1.508 17.988 ( -0.000 0.000 -0.891) 0.891 18.117 ( -0.000 0.000 0.656) 0.656 18.117 ( -0.000 0.000 0.656) 0.656 18.128 ( -0.000 -0.000 -0.511) 0.511 18.128 ( 0.000 0.000 -0.511) 0.511 27.533 ( 0.000 0.000 0.383) 0.383 27.533 ( -0.000 0.000 0.383) 0.383 27.541 ( 0.000 0.000 -0.368) 0.368 27.541 ( -0.000 0.000 -0.368) 0.368 27.651 ( -0.000 0.000 4.577) 4.577 27.746 ( -0.000 0.000 -5.223) 5.223 28.890 ( 0.000 -0.000 1.933) 1.933 28.890 ( -0.000 0.000 1.933) 1.933 28.942 ( 0.000 -0.000 -3.527) 3.527 28.942 ( -0.000 0.000 -3.527) 3.527 29.205 ( 0.000 -0.000 7.239) 7.239 29.384 ( 0.000 0.000 -11.367) 11.367 30.298 ( 0.000 0.000 4.761) 4.761 30.298 ( -0.000 0.000 4.761) 4.761 30.364 ( -0.000 0.000 -2.139) 2.139 30.364 ( -0.000 0.000 -2.139) 2.139 33.474 ( 0.000 -0.000 12.107) 12.107 33.650 ( 0.000 0.000 -6.246) 6.246 35.958 ( -0.000 0.000 1.779) 1.779 35.958 ( -0.000 0.000 1.779) 1.779 35.998 ( 0.000 -0.000 -2.395) 2.395 35.998 ( -0.000 0.000 -2.395) 2.395 36.408 ( -0.000 0.000 7.538) 7.538 36.587 ( -0.000 -0.000 -10.854) 10.854 ======================= Grid point 173 (34/40) ======================= q-point: ( 0.17 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( -3.615 -2.835 8.176) 9.378 1.624 ( -1.909 4.283 8.051) 9.317 1.657 ( 2.810 -3.586 -0.101) 4.557 1.715 ( 3.473 2.328 0.174) 4.185 2.145 ( -5.018 -2.813 9.237) 10.882 2.223 ( -3.860 0.900 6.417) 7.543 2.265 ( 2.634 -1.945 8.820) 9.408 2.402 ( -0.623 -0.545 -5.561) 5.623 2.409 ( -2.726 -0.763 -7.332) 7.859 2.515 ( 3.693 2.019 -10.026) 10.874 3.045 ( 1.621 1.048 6.312) 6.600 3.057 ( 2.153 1.069 5.170) 5.701 3.158 ( 0.785 0.585 7.613) 7.675 3.189 ( 1.137 0.135 -4.954) 5.085 3.210 ( 3.206 2.775 6.456) 7.724 3.220 ( 2.845 1.202 -2.167) 3.773 3.527 ( -1.851 -1.001 0.186) 2.112 3.557 ( -2.773 -2.298 -0.741) 3.677 3.568 ( 0.016 0.418 -0.212) 0.469 3.613 ( -1.524 -0.744 -4.020) 4.363 3.821 ( 2.634 1.392 4.354) 5.276 3.929 ( -1.632 -1.070 -1.359) 2.378 3.981 ( 0.142 0.517 0.901) 1.048 4.025 ( -2.360 -0.964 -4.491) 5.164 4.119 ( 3.874 2.035 -5.282) 6.859 4.159 ( 5.205 2.715 -3.832) 7.011 4.194 ( 2.381 1.242 -2.005) 3.351 4.288 ( 0.644 0.438 -3.946) 4.022 4.539 ( -2.456 -1.532 1.612) 3.314 4.575 ( -2.688 -1.501 -2.134) 3.745 4.724 ( 0.145 0.083 6.624) 6.626 4.738 ( 0.255 0.157 5.464) 5.472 4.844 ( -1.710 -1.110 -6.323) 6.643 4.871 ( 0.182 0.440 -7.257) 7.273 5.218 ( -7.527 -5.183 2.343) 9.434 5.249 ( -5.327 -2.287 -0.956) 5.876 5.477 ( -1.715 -1.356 9.424) 9.674 5.556 ( 3.022 1.980 5.042) 6.203 5.638 ( -1.180 -0.625 -5.283) 5.450 5.647 ( 0.597 0.410 -3.785) 3.854 5.788 ( 3.001 1.653 8.652) 9.306 6.014 ( 0.521 0.308 -12.589) 12.603 12.838 ( -0.368 -0.049 1.916) 1.952 12.841 ( 0.081 -0.268 1.686) 1.709 12.845 ( 0.018 0.154 2.113) 2.118 12.890 ( 0.077 0.096 -2.273) 2.277 12.901 ( 1.168 0.484 -1.814) 2.211 12.903 ( 0.930 0.683 -1.633) 2.000 13.095 ( -0.511 -0.741 0.259) 0.937 13.097 ( -0.811 0.106 0.225) 0.848 13.106 ( 0.060 -0.293 -0.439) 0.531 13.108 ( -0.127 0.124 -0.564) 0.591 13.143 ( -0.136 -0.075 1.138) 1.148 13.166 ( -0.473 -0.274 -1.146) 1.270 17.319 ( -2.390 -1.343 0.028) 2.742 17.323 ( -2.075 -1.249 -0.308) 2.441 17.351 ( -0.158 0.093 -0.115) 0.216 17.353 ( 0.066 -0.132 -0.293) 0.328 17.672 ( -1.575 -0.948 1.863) 2.617 17.681 ( 0.243 0.170 1.130) 1.168 17.735 ( -1.674 -0.935 -1.097) 2.209 17.741 ( -0.650 -0.413 -1.447) 1.639 17.791 ( 2.120 1.299 0.211) 2.495 17.799 ( 2.403 1.348 -0.612) 2.822 17.957 ( 3.336 1.845 1.412) 4.065 17.962 ( -0.065 0.019 0.910) 0.912 17.981 ( -0.528 -0.352 -0.934) 1.129 17.989 ( 1.204 0.731 -1.561) 2.103 18.110 ( -0.321 -0.486 0.927) 1.095 18.115 ( -0.489 0.243 0.830) 0.994 18.129 ( 0.249 -0.279 -0.847) 0.926 18.132 ( 0.177 0.317 -0.797) 0.876 27.526 ( -0.499 -0.268 0.760) 0.948 27.535 ( -0.371 -0.324 -0.197) 0.530 27.543 ( 0.656 0.557 0.334) 0.924 27.551 ( 0.795 0.369 -0.407) 0.966 27.655 ( 0.253 0.147 3.545) 3.557 27.734 ( -0.929 -0.536 -4.580) 4.703 28.894 ( 0.336 0.181 1.718) 1.760 28.916 ( 2.041 1.253 1.335) 2.742 28.941 ( -0.101 -0.073 -3.161) 3.163 28.959 ( 1.367 0.729 -3.020) 3.395 29.186 ( -1.453 -0.829 6.627) 6.835 29.353 ( -2.547 -1.464 -10.686) 11.083 30.279 ( -1.224 -0.880 5.970) 6.158 30.300 ( 0.024 0.319 5.016) 5.026 30.367 ( 0.637 -0.682 -3.063) 3.202 30.374 ( 0.297 1.087 -2.713) 2.938 33.462 ( -0.951 -0.550 10.768) 10.824 33.596 ( -4.019 -2.319 -3.027) 5.540 35.949 ( -0.622 -0.526 2.083) 2.237 35.989 ( 0.733 2.215 0.996) 2.537 35.998 ( 1.720 -0.767 -1.212) 2.240 36.052 ( 4.005 2.448 -3.966) 6.145 36.389 ( -1.540 -0.891 7.237) 7.453 36.565 ( -1.810 -1.045 -10.806) 11.006 ======================= Grid point 174 (35/40) ======================= q-point: ( 0.33 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( -3.151 -1.940 10.367) 11.007 1.607 ( -3.890 4.562 3.614) 7.000 1.663 ( 1.709 -3.754 -0.413) 4.145 1.736 ( -0.508 -4.300 -0.249) 4.337 2.089 ( -1.440 2.379 5.130) 5.835 2.162 ( -1.676 1.023 0.185) 1.972 2.262 ( -0.177 -2.197 2.243) 3.145 2.337 ( -1.934 -3.950 -4.733) 6.461 2.459 ( 3.365 4.186 5.667) 7.808 2.611 ( 3.658 1.767 -7.807) 8.800 3.082 ( -0.163 1.501 9.409) 9.529 3.118 ( 4.831 0.236 4.183) 6.394 3.182 ( 1.085 1.023 0.519) 1.579 3.237 ( 1.116 1.442 -3.462) 3.913 3.283 ( 4.734 1.746 0.097) 5.047 3.307 ( 2.354 2.759 -1.667) 3.991 3.490 ( -0.830 -1.122 -0.700) 1.561 3.498 ( -1.606 -0.930 0.698) 1.983 3.551 ( -1.672 -2.565 0.110) 3.064 3.587 ( -0.638 -0.001 -0.847) 1.060 3.810 ( -2.327 -1.844 3.953) 4.944 3.926 ( -0.278 2.184 -2.367) 3.232 3.983 ( -1.217 1.830 1.370) 2.590 4.009 ( 1.314 0.004 -1.222) 1.794 4.139 ( -1.778 -1.384 3.192) 3.907 4.187 ( 0.553 -1.379 7.263) 7.414 4.311 ( 4.702 0.633 -9.003) 10.177 4.347 ( 2.982 2.933 -7.206) 8.332 4.499 ( -1.766 -1.401 -0.547) 2.320 4.507 ( -0.708 -0.741 -1.245) 1.613 4.688 ( -4.175 -1.649 3.798) 5.879 4.720 ( -0.751 -0.504 4.830) 4.914 4.790 ( -2.630 -1.513 -4.350) 5.304 4.864 ( -1.616 0.943 -7.262) 7.499 5.097 ( -0.520 -1.989 3.056) 3.684 5.162 ( -1.563 -0.809 -3.457) 3.880 5.421 ( -2.377 -1.594 9.027) 9.469 5.579 ( -2.167 -0.841 -6.608) 7.005 5.643 ( 2.819 1.766 3.154) 4.584 5.715 ( 3.861 2.301 -3.064) 5.439 5.824 ( 0.391 -0.022 7.535) 7.545 5.991 ( -2.494 -1.389 -8.559) 9.022 12.834 ( -0.118 0.229 2.313) 2.328 12.841 ( 0.198 -0.427 1.822) 1.881 12.848 ( 0.060 0.251 1.050) 1.082 12.893 ( 0.093 0.083 -2.535) 2.538 12.927 ( 0.890 0.633 -0.907) 1.420 12.930 ( 1.150 0.552 -1.346) 1.854 13.075 ( -0.669 -0.765 0.634) 1.198 13.081 ( -0.884 0.031 0.318) 0.940 13.102 ( 0.196 -0.689 -0.755) 1.041 13.106 ( -0.409 0.384 -0.844) 1.014 13.139 ( -0.208 -0.082 0.694) 0.729 13.155 ( -0.377 -0.245 -0.870) 0.979 17.263 ( -1.935 -1.132 0.310) 2.263 17.272 ( -1.788 -1.015 -0.597) 2.141 17.349 ( -0.099 0.046 -0.024) 0.112 17.353 ( 0.052 -0.078 -0.333) 0.346 17.637 ( -1.074 -0.683 2.801) 3.077 17.691 ( 0.386 0.253 0.396) 0.608 17.700 ( -1.140 -0.636 -1.680) 2.127 17.736 ( 0.063 0.034 -2.345) 2.346 17.841 ( 1.617 1.119 0.504) 2.030 17.851 ( 1.736 1.001 -0.439) 2.051 17.952 ( -0.404 -0.216 0.513) 0.688 17.964 ( -0.639 -0.620 -0.696) 1.130 18.026 ( 1.775 0.775 0.672) 2.050 18.031 ( 2.370 1.447 0.335) 2.797 18.096 ( -0.609 -0.660 0.989) 1.336 18.108 ( -0.792 0.657 0.326) 1.079 18.130 ( 0.243 -0.325 -0.795) 0.893 18.138 ( 0.115 -0.040 -0.935) 0.943 27.515 ( -0.375 -0.253 1.046) 1.139 27.523 ( -0.500 -0.244 0.091) 0.563 27.564 ( 0.831 0.602 0.410) 1.105 27.572 ( 0.930 0.393 -0.370) 1.075 27.662 ( 0.399 0.238 1.401) 1.476 27.707 ( -1.302 -0.745 -3.032) 3.383 28.904 ( 0.590 0.196 1.047) 1.217 28.933 ( -0.786 0.267 -1.825) 2.005 28.977 ( 2.634 1.004 0.483) 2.860 29.002 ( 2.131 0.957 -1.789) 2.942 29.150 ( -1.199 -0.541 3.758) 3.981 29.272 ( -3.914 -2.171 -8.594) 9.689 30.249 ( -0.900 -0.771 7.625) 7.716 30.304 ( -0.166 0.638 5.439) 5.479 30.370 ( 0.942 -1.438 -4.523) 4.838 30.393 ( 0.128 1.548 -3.400) 3.738 33.438 ( -0.803 -0.492 8.102) 8.156 33.495 ( -3.759 -2.143 2.468) 4.981 35.931 ( -0.581 -0.514 2.582) 2.696 35.986 ( -0.525 0.161 -2.986) 3.036 36.079 ( 4.403 1.977 3.258) 5.823 36.158 ( 3.610 2.400 -4.717) 6.406 36.344 ( -1.746 -1.050 5.247) 5.628 36.505 ( -3.026 -1.741 -10.624) 11.183 ======================= Grid point 175 (36/40) ======================= q-point: (-0.50 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 0.000 0.000 11.662) 11.662 1.628 ( 0.000 0.000 6.323) 6.323 1.631 ( -0.000 -0.000 -9.161) 9.161 1.682 ( 0.000 -0.000 0.690) 0.690 2.090 ( 0.000 0.000 5.674) 5.674 2.176 ( 0.000 0.000 -3.228) 3.228 2.256 ( -0.000 -0.000 -0.179) 0.179 2.277 ( 0.000 0.000 -0.587) 0.587 2.523 ( 0.000 0.000 8.463) 8.463 2.656 ( 0.000 -0.000 -6.744) 6.744 3.086 ( 0.000 0.000 9.719) 9.719 3.182 ( -0.000 -0.000 2.222) 2.222 3.206 ( 0.000 0.000 1.443) 1.443 3.246 ( 0.000 0.000 -2.601) 2.601 3.342 ( 0.000 -0.000 -4.437) 4.437 3.360 ( -0.000 0.000 -5.531) 5.531 3.474 ( 0.000 0.000 -0.260) 0.260 3.483 ( 0.000 -0.000 -2.719) 2.719 3.500 ( 0.000 -0.000 4.789) 4.789 3.582 ( 0.000 0.000 3.008) 3.008 3.772 ( 0.000 0.000 5.181) 5.181 3.935 ( 0.000 0.000 -6.075) 6.075 3.987 ( -0.000 -0.000 0.526) 0.526 4.013 ( 0.000 0.000 -2.239) 2.239 4.107 ( 0.000 0.000 9.361) 9.361 4.181 ( 0.000 -0.000 8.590) 8.590 4.358 ( 0.000 0.000 -8.493) 8.493 4.382 ( 0.000 0.000 -5.687) 5.687 4.483 ( 0.000 0.000 0.712) 0.712 4.507 ( 0.000 -0.000 -2.067) 2.067 4.635 ( 0.000 0.000 1.916) 1.916 4.691 ( -0.000 0.000 -0.876) 0.876 4.755 ( 0.000 0.000 0.529) 0.529 4.854 ( 0.000 0.000 -6.489) 6.489 5.100 ( 0.000 0.000 1.739) 1.739 5.154 ( 0.000 0.000 -3.167) 3.167 5.385 ( 0.000 0.000 8.909) 8.909 5.548 ( 0.000 -0.000 -7.904) 7.904 5.688 ( 0.000 0.000 4.699) 4.699 5.775 ( 0.000 0.000 -3.131) 3.131 5.830 ( 0.000 0.000 3.874) 3.874 5.936 ( -0.000 0.000 -5.177) 5.177 12.835 ( 0.000 0.000 3.019) 3.019 12.840 ( 0.000 -0.000 1.508) 1.508 12.851 ( 0.000 0.000 0.636) 0.636 12.895 ( 0.000 0.000 -2.687) 2.687 12.940 ( 0.000 0.000 -0.730) 0.730 12.945 ( 0.000 0.000 -1.162) 1.162 13.063 ( 0.000 0.000 0.769) 0.769 13.072 ( 0.000 0.000 0.323) 0.323 13.101 ( -0.000 0.000 -1.091) 1.091 13.103 ( 0.000 -0.000 -0.916) 0.916 13.136 ( 0.000 0.000 0.667) 0.667 13.150 ( 0.000 0.000 -0.715) 0.715 17.239 ( 0.000 0.000 0.349) 0.349 17.250 ( 0.000 0.000 -0.719) 0.719 17.348 ( 0.000 0.000 0.021) 0.021 17.353 ( 0.000 0.000 -0.352) 0.352 17.623 ( 0.000 0.000 2.845) 2.845 17.686 ( 0.000 0.000 -2.461) 2.461 17.696 ( 0.000 0.000 0.770) 0.770 17.738 ( 0.000 0.000 -2.456) 2.456 17.862 ( 0.000 0.000 0.610) 0.610 17.873 ( 0.000 0.000 -0.366) 0.366 17.949 ( 0.000 -0.000 0.037) 0.037 17.951 ( 0.000 0.000 -0.136) 0.136 18.057 ( -0.755 -0.204 1.460) 1.657 18.057 ( 0.755 0.204 1.464) 1.660 18.087 ( -0.000 0.000 0.303) 0.303 18.098 ( 0.000 -0.000 -1.269) 1.269 18.131 ( 0.000 0.000 -0.491) 0.491 18.137 ( 0.000 0.000 -0.744) 0.744 27.510 ( 0.000 0.000 0.999) 0.999 27.517 ( 0.000 0.000 0.315) 0.315 27.577 ( 0.000 0.000 0.509) 0.509 27.584 ( 0.000 0.000 -0.268) 0.268 27.676 ( 0.000 0.000 -0.785) 0.785 27.680 ( 0.000 0.000 -1.199) 1.199 28.917 ( 0.000 0.000 -0.042) 0.042 28.920 ( -0.000 0.000 -0.391) 0.391 29.015 ( -0.000 0.000 0.780) 0.780 29.026 ( 0.000 0.000 0.369) 0.369 29.150 ( 0.000 0.000 -1.342) 1.342 29.203 ( 0.000 0.000 -6.158) 6.158 30.236 ( 0.000 0.000 8.252) 8.252 30.306 ( 0.000 0.000 5.585) 5.585 30.371 ( 0.000 0.000 -4.962) 4.962 30.403 ( 0.000 0.000 -3.771) 3.771 33.432 ( 0.000 0.000 6.488) 6.488 33.442 ( -0.000 0.000 5.131) 5.131 35.922 ( 0.000 0.000 2.804) 2.804 35.981 ( 0.000 0.000 -3.232) 3.232 36.169 ( -0.000 -0.000 0.692) 0.692 36.170 ( 0.000 0.000 3.378) 3.378 36.334 ( 0.000 0.000 -0.953) 0.953 36.452 ( 0.000 0.000 -10.466) 10.466 ======================= Grid point 180 (37/40) ======================= q-point: ( 0.17 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( -3.614 -1.863 8.296) 9.239 1.546 ( 2.352 -4.866 4.877) 7.280 1.691 ( -1.941 -1.335 3.144) 3.929 1.750 ( -1.934 2.070 -2.146) 3.554 2.102 ( 2.261 -0.664 4.905) 5.441 2.158 ( -0.504 -3.333 1.288) 3.609 2.319 ( -0.036 4.658 5.855) 7.482 2.340 ( -2.527 -1.442 4.548) 5.399 2.460 ( 3.247 0.165 -5.878) 6.718 2.541 ( 0.277 2.280 -10.839) 11.080 3.061 ( 1.356 1.146 8.838) 9.015 3.123 ( 0.641 4.456 4.361) 6.267 3.173 ( 1.487 0.804 3.337) 3.741 3.210 ( 0.821 1.081 -4.015) 4.238 3.262 ( 1.432 3.208 -0.610) 3.565 3.286 ( 3.053 3.820 0.879) 4.968 3.483 ( -1.882 -2.397 -0.239) 3.057 3.513 ( -1.413 -2.429 -0.505) 2.855 3.569 ( -1.817 -0.807 2.029) 2.841 3.592 ( 0.420 -0.360 -2.169) 2.239 3.844 ( -1.384 -0.306 2.382) 2.772 3.909 ( 1.520 -1.094 -2.457) 3.090 3.968 ( 1.229 -0.264 3.581) 3.795 4.024 ( 0.784 0.742 -3.764) 3.916 4.158 ( -0.403 -1.618 2.887) 3.334 4.177 ( -1.217 0.978 4.375) 4.646 4.275 ( 0.536 4.816 -7.833) 9.211 4.316 ( 2.634 2.340 -7.308) 8.113 4.511 ( -1.031 -0.571 -0.350) 1.229 4.519 ( -1.489 -2.943 -1.147) 3.492 4.716 ( -1.150 -2.347 3.082) 4.041 4.735 ( 0.411 0.409 6.665) 6.690 4.803 ( -1.955 -3.144 -5.405) 6.551 4.868 ( 1.080 -1.009 -7.012) 7.166 5.122 ( -3.606 -2.446 2.118) 4.844 5.161 ( -1.139 -3.689 -1.504) 4.143 5.435 ( -1.848 -2.631 8.688) 9.264 5.604 ( -0.774 -2.311 -8.296) 8.646 5.618 ( 2.049 3.565 4.316) 5.961 5.691 ( 2.189 3.689 -2.478) 4.953 5.816 ( 0.068 0.506 8.466) 8.482 6.005 ( -0.958 -1.723 -9.778) 9.975 12.833 ( 0.022 -0.289 2.519) 2.535 12.841 ( -0.180 0.336 1.167) 1.228 12.849 ( 0.207 0.084 1.562) 1.578 12.892 ( 0.071 0.057 -2.462) 2.464 12.920 ( 0.680 1.138 -1.074) 1.706 12.924 ( 0.674 1.216 -1.412) 1.981 13.075 ( -0.767 -1.165 0.650) 1.539 13.091 ( -0.142 -0.858 -0.775) 1.165 13.099 ( -0.323 0.078 0.323) 0.463 13.111 ( 0.176 0.149 -0.701) 0.738 13.139 ( -0.155 -0.322 0.750) 0.830 13.157 ( -0.315 -0.513 -0.995) 1.163 17.276 ( -1.365 -2.349 0.339) 2.738 17.286 ( -1.190 -2.078 -0.655) 2.482 17.349 ( 0.050 -0.164 -0.007) 0.172 17.351 ( -0.165 -0.033 -0.306) 0.349 17.650 ( -0.652 -0.990 2.623) 2.878 17.686 ( 0.142 0.139 1.594) 1.606 17.707 ( -0.733 -1.277 -2.379) 2.798 17.732 ( -0.152 -0.261 -2.431) 2.449 17.833 ( 1.485 2.272 0.412) 2.745 17.841 ( 1.322 2.332 -0.417) 2.713 17.952 ( -0.380 -0.621 0.706) 1.014 17.969 ( -0.605 -0.720 -0.917) 1.313 18.011 ( 1.283 2.434 0.672) 2.832 18.017 ( 1.189 1.975 -0.043) 2.305 18.099 ( -0.472 -0.515 1.434) 1.595 18.113 ( 0.581 -0.628 0.380) 0.936 18.130 ( -0.460 0.326 -0.826) 1.000 18.135 ( 0.037 0.011 -1.105) 1.106 27.516 ( -0.372 -0.608 1.007) 1.234 27.524 ( -0.375 -0.687 -0.008) 0.783 27.561 ( 0.749 1.107 0.400) 1.396 27.569 ( 0.626 1.296 -0.461) 1.512 27.659 ( 0.115 0.186 2.112) 2.123 27.715 ( -0.749 -1.306 -3.516) 3.825 28.907 ( 0.467 1.063 1.392) 1.813 28.937 ( 1.044 0.232 -0.921) 1.411 28.966 ( 0.847 2.712 -1.363) 3.151 28.978 ( 0.552 1.284 -1.917) 2.372 29.154 ( -1.156 -2.186 5.140) 5.704 29.294 ( -2.308 -4.100 -9.327) 10.446 30.268 ( -0.732 -0.092 7.457) 7.494 30.291 ( 0.564 -0.914 4.485) 4.612 30.356 ( -1.179 -0.490 -1.658) 2.093 30.406 ( 1.575 1.926 -5.126) 5.698 33.443 ( -0.641 -1.081 8.786) 8.875 33.519 ( -2.506 -4.367 1.162) 5.167 35.940 ( -0.546 -0.420 2.020) 2.134 35.975 ( 0.004 -1.024 -1.140) 1.532 36.062 ( 1.979 4.357 1.970) 5.175 36.134 ( 3.113 4.935 -5.512) 8.027 36.354 ( -1.398 -2.384 6.471) 7.036 36.523 ( -1.682 -2.919 -10.712) 11.230 ======================= Grid point 181 (38/40) ======================= q-point: ( 0.33 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( -2.371 0.332 9.688) 9.980 1.562 ( 4.044 -4.963 -1.556) 6.588 1.608 ( -1.852 -5.168 3.747) 6.646 1.706 ( -2.552 2.771 -4.299) 5.717 2.154 ( 0.490 -0.363 3.744) 3.793 2.164 ( 0.461 2.401 5.844) 6.335 2.291 ( -1.263 2.259 3.875) 4.660 2.330 ( -4.212 5.343 -0.734) 6.843 2.514 ( 0.955 1.160 -1.488) 2.114 2.585 ( 4.795 -4.038 -7.815) 10.018 3.101 ( 0.143 1.631 8.316) 8.475 3.173 ( 2.163 3.210 6.880) 7.894 3.197 ( -0.064 0.494 -1.481) 1.563 3.239 ( 0.928 -1.325 -1.065) 1.937 3.314 ( 1.427 0.963 -1.190) 2.093 3.395 ( 2.289 5.162 -4.513) 7.229 3.433 ( 1.090 -3.025 -1.527) 3.559 3.459 ( -1.654 -3.371 -4.448) 5.821 3.515 ( -1.693 -0.143 7.060) 7.262 3.577 ( -0.828 -1.764 0.921) 2.156 3.821 ( -1.402 2.941 4.528) 5.579 3.948 ( 0.863 0.011 -4.204) 4.291 3.991 ( 0.282 -0.871 0.947) 1.317 4.033 ( -1.972 -0.115 -1.339) 2.386 4.079 ( -0.822 -3.043 7.357) 8.004 4.162 ( 0.930 -0.594 0.743) 1.330 4.330 ( 1.586 0.741 -4.883) 5.188 4.350 ( 0.927 -1.697 -4.352) 4.762 4.477 ( -0.226 0.304 1.408) 1.458 4.522 ( 0.180 1.257 -3.545) 3.765 4.669 ( -1.846 -0.138 1.466) 2.361 4.720 ( -2.249 -0.504 -1.178) 2.588 4.754 ( -0.179 -0.873 2.761) 2.901 4.872 ( -0.541 -0.301 -6.766) 6.795 5.087 ( 0.403 0.951 2.433) 2.643 5.140 ( 0.643 -0.878 -2.711) 2.922 5.381 ( -0.946 -2.067 8.790) 9.079 5.565 ( -1.311 -0.428 -9.685) 9.783 5.690 ( 1.479 2.654 4.466) 5.401 5.774 ( 1.443 2.288 -2.643) 3.782 5.809 ( 0.955 -0.462 5.850) 5.945 5.943 ( -2.235 -3.179 -6.256) 7.365 12.832 ( 0.074 -0.237 3.172) 3.181 12.844 ( -0.027 0.472 1.223) 1.311 12.852 ( -0.003 0.059 0.781) 0.783 12.893 ( 0.067 -0.070 -2.659) 2.661 12.943 ( 0.206 0.781 -0.861) 1.181 12.944 ( 0.531 0.721 -1.071) 1.396 13.052 ( -0.194 -1.170 0.853) 1.461 13.077 ( -0.227 -0.700 -1.481) 1.654 13.098 ( -0.235 0.470 0.779) 0.940 13.115 ( -0.118 0.348 -0.584) 0.689 13.134 ( -0.025 -0.278 0.316) 0.422 13.148 ( -0.077 -0.426 -0.845) 0.950 17.238 ( -0.581 -1.044 0.437) 1.272 17.252 ( -0.621 -0.846 -0.901) 1.383 17.348 ( -0.021 -0.124 -0.083) 0.150 17.349 ( 0.112 -0.169 -0.156) 0.256 17.634 ( -0.678 0.427 2.587) 2.708 17.677 ( 0.152 -1.358 0.801) 1.584 17.700 ( -0.186 0.637 -2.087) 2.190 17.731 ( 0.303 -0.560 -2.662) 2.737 17.871 ( 0.232 1.473 0.623) 1.616 17.881 ( 0.447 1.713 -0.277) 1.792 17.945 ( 0.302 -0.416 0.101) 0.524 17.949 ( -0.549 -0.780 -0.284) 0.995 18.045 ( 0.940 1.037 1.361) 1.952 18.057 ( 0.815 0.918 0.437) 1.303 18.086 ( -0.490 -0.288 1.627) 1.723 18.119 ( -0.403 0.161 -0.134) 0.454 18.121 ( 0.031 -0.420 -1.543) 1.600 18.132 ( 0.155 -0.441 -0.978) 1.084 27.506 ( -0.017 -0.424 0.967) 1.056 27.512 ( -0.084 -0.660 0.266) 0.716 27.583 ( 0.233 1.041 0.551) 1.201 27.593 ( 0.122 1.445 -0.455) 1.520 27.664 ( 0.607 -0.073 0.176) 0.636 27.685 ( -0.870 -1.232 -1.917) 2.439 28.924 ( -0.152 1.553 1.026) 1.867 28.955 ( -1.207 1.843 -2.026) 2.993 28.995 ( 1.617 0.750 1.167) 2.131 29.021 ( 1.214 1.050 -0.685) 1.745 29.120 ( 0.898 -2.209 0.622) 2.464 29.201 ( -2.332 -4.566 -6.916) 8.609 30.255 ( -1.080 1.307 7.539) 7.727 30.303 ( 0.973 -0.498 5.958) 6.057 30.331 ( 0.141 -1.780 -1.488) 2.324 30.444 ( -0.285 2.507 -6.918) 7.364 33.426 ( -0.044 -0.576 6.766) 6.790 33.446 ( -1.379 -2.186 4.807) 5.458 35.928 ( -0.477 0.208 2.130) 2.193 35.965 ( 0.438 -1.520 -1.614) 2.259 36.151 ( 2.517 4.182 3.870) 6.229 36.220 ( -0.683 3.289 -3.422) 4.795 36.310 ( 0.691 -2.193 2.019) 3.060 36.455 ( -1.816 -2.852 -10.722) 11.242 ======================= Grid point 182 (39/40) ======================= q-point: (-0.50 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( 1.024 3.239 6.900) 7.691 1.516 ( 0.654 -4.394 4.552) 6.361 1.631 ( 5.077 -2.236 0.152) 5.549 1.737 ( 2.092 1.715 -4.210) 5.005 2.112 ( -3.143 1.284 6.309) 7.164 2.178 ( -2.804 -0.059 0.092) 2.806 2.268 ( -0.050 3.461 6.864) 7.687 2.400 ( 0.464 8.417 -4.831) 9.716 2.466 ( -3.472 -5.320 4.106) 7.564 2.598 ( 1.059 -4.900 -8.735) 10.071 3.093 ( -2.100 0.633 9.561) 9.809 3.190 ( -1.227 0.750 3.369) 3.663 3.206 ( -2.362 -0.226 1.990) 3.097 3.221 ( 0.303 -1.869 -3.312) 3.815 3.314 ( -1.024 -0.722 -2.698) 2.975 3.378 ( -5.385 0.513 -0.872) 5.480 3.436 ( 2.614 -1.341 -2.477) 3.843 3.468 ( 2.769 -0.980 -2.254) 3.703 3.554 ( 1.744 1.128 2.655) 3.371 3.557 ( 2.154 -0.779 3.854) 4.484 3.829 ( -1.478 3.216 2.428) 4.292 3.903 ( -1.786 -0.230 -1.239) 2.186 3.980 ( -0.362 -0.315 0.902) 1.022 4.030 ( -0.317 1.617 -3.830) 4.170 4.093 ( 3.857 -1.336 7.617) 8.642 4.185 ( 1.544 -1.472 1.511) 2.614 4.339 ( -0.247 -1.284 -4.060) 4.265 4.349 ( 0.513 -1.624 -6.133) 6.365 4.485 ( -0.582 0.097 1.359) 1.482 4.518 ( -0.262 0.585 -2.077) 2.173 4.666 ( 0.059 1.679 1.086) 2.000 4.719 ( 2.373 2.017 -2.402) 3.933 4.748 ( 0.219 -0.357 3.066) 3.095 4.855 ( -0.797 0.661 -5.770) 5.862 5.107 ( 0.285 0.105 1.065) 1.108 5.139 ( 0.377 -1.415 -1.815) 2.332 5.380 ( 2.354 -0.196 8.683) 8.998 5.562 ( 0.775 1.011 -9.729) 9.812 5.688 ( -3.108 0.068 4.917) 5.817 5.772 ( -2.809 -0.073 -2.631) 3.849 5.813 ( 0.105 -1.141 5.438) 5.558 5.943 ( 3.853 0.380 -6.258) 7.359 12.831 ( 0.057 -0.119 3.108) 3.110 12.848 ( -0.061 0.263 1.411) 1.437 12.849 ( -0.252 -0.042 0.668) 0.715 12.893 ( 0.011 -0.090 -2.660) 2.662 12.941 ( -0.890 0.128 -0.782) 1.191 12.946 ( -0.791 -0.008 -1.171) 1.413 13.053 ( 1.176 -0.460 0.856) 1.525 13.076 ( 0.565 -0.053 -1.160) 1.291 13.100 ( -0.110 0.320 0.394) 0.519 13.114 ( -0.326 0.345 -0.658) 0.811 13.133 ( 0.238 -0.128 0.477) 0.548 13.148 ( 0.422 -0.149 -0.861) 0.970 17.238 ( 1.204 -0.023 0.422) 1.276 17.252 ( 1.031 0.120 -0.886) 1.364 17.347 ( 0.041 -0.067 0.035) 0.086 17.350 ( 0.170 -0.161 -0.272) 0.359 17.635 ( 0.012 0.805 2.559) 2.683 17.677 ( 1.063 -0.825 0.895) 1.616 17.700 ( -0.452 0.495 -2.142) 2.244 17.730 ( 0.327 -0.549 -2.679) 2.754 17.869 ( -1.519 0.570 0.675) 1.757 17.881 ( -1.712 0.484 -0.440) 1.832 17.942 ( 0.460 -0.287 0.585) 0.797 17.954 ( 0.867 -0.153 -0.612) 1.073 18.049 ( -1.429 -0.498 1.401) 2.062 18.057 ( -0.959 -0.145 0.770) 1.239 18.088 ( 0.534 0.101 1.137) 1.260 18.103 ( -0.402 0.582 -0.886) 1.133 18.129 ( 0.452 -0.120 -0.682) 0.827 18.135 ( 0.400 -0.337 -1.012) 1.139 27.506 ( 0.396 -0.214 0.919) 1.023 27.512 ( 0.585 -0.236 0.314) 0.705 27.583 ( -1.079 0.350 0.625) 1.295 27.593 ( -1.235 0.579 -0.544) 1.468 27.664 ( -0.246 -0.564 0.195) 0.645 27.685 ( 1.498 0.142 -1.921) 2.440 28.930 ( -1.046 0.679 0.568) 1.370 28.940 ( -1.556 1.744 -0.385) 2.368 29.007 ( -1.296 -0.545 -0.053) 1.407 29.024 ( -1.234 -0.565 -0.864) 1.608 29.117 ( 1.384 -1.920 0.784) 2.493 29.199 ( 5.076 -0.206 -6.857) 8.534 30.259 ( -0.390 1.895 7.878) 8.112 30.293 ( -0.380 -1.293 4.666) 4.857 30.340 ( 1.869 -1.265 -0.567) 2.327 30.441 ( -2.286 1.642 -6.887) 7.440 33.427 ( 0.480 -0.298 6.647) 6.671 33.445 ( 2.624 0.149 4.922) 5.579 35.930 ( 0.182 0.558 1.959) 2.045 35.962 ( 0.853 -1.138 -1.220) 1.874 36.156 ( -4.752 -0.438 3.377) 5.846 36.214 ( -2.450 2.497 -2.792) 4.476 36.312 ( 1.487 -1.657 1.661) 2.778 36.455 ( 3.380 0.153 -10.723) 11.244 ======================= Grid point 187 (40/40) ======================= q-point: ( 0.33 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( -1.030 -2.060 0.813) 2.443 1.486 ( 1.030 2.060 0.813) 2.443 1.534 ( -0.000 -0.000 9.888) 9.888 1.734 ( 0.000 -0.000 -9.358) 9.358 2.166 ( -0.829 -1.659 9.319) 9.502 2.166 ( 0.829 1.659 9.319) 9.502 2.338 ( -0.000 0.000 8.861) 8.861 2.476 ( -2.077 -4.153 -6.904) 8.320 2.476 ( 2.077 4.153 -6.904) 8.320 2.505 ( 0.000 0.000 -6.523) 6.523 3.139 ( -0.000 -0.000 8.839) 8.839 3.199 ( -0.282 -0.564 -1.731) 1.843 3.199 ( 0.282 0.563 -1.731) 1.842 3.217 ( -0.000 -0.000 8.635) 8.635 3.329 ( -0.000 -0.000 -2.827) 2.827 3.402 ( -0.694 -1.388 -2.210) 2.700 3.402 ( 0.694 1.388 -2.210) 2.700 3.490 ( -0.000 0.000 -9.580) 9.580 3.518 ( -0.353 -0.706 6.420) 6.468 3.518 ( 0.353 0.706 6.420) 6.468 3.904 ( -1.681 -3.362 5.346) 6.535 3.904 ( 1.681 3.362 5.346) 6.535 4.003 ( -1.352 -2.703 -1.886) 3.562 4.003 ( 1.352 2.703 -1.886) 3.562 4.046 ( -0.000 -0.000 1.054) 1.054 4.149 ( -0.000 -0.000 -7.508) 7.508 4.330 ( -0.010 -0.020 -1.357) 1.358 4.330 ( 0.010 0.020 -1.357) 1.358 4.513 ( -0.745 -1.490 -0.510) 1.742 4.513 ( 0.745 1.490 -0.510) 1.742 4.688 ( -0.685 -1.371 -1.926) 2.462 4.688 ( 0.685 1.371 -1.926) 2.462 4.756 ( -0.000 -0.000 6.159) 6.159 4.870 ( -0.000 -0.000 -5.163) 5.163 5.115 ( -0.613 -1.227 -0.261) 1.396 5.115 ( 0.613 1.227 -0.261) 1.396 5.356 ( -0.000 -0.000 8.705) 8.705 5.562 ( -0.000 -0.000 -11.978) 11.978 5.746 ( -1.219 -2.437 5.644) 6.268 5.746 ( 1.219 2.437 5.644) 6.268 5.867 ( -1.754 -3.509 -4.247) 5.781 5.867 ( 1.754 3.509 -4.247) 5.781 12.829 ( -0.000 -0.000 3.545) 3.545 12.851 ( -0.050 -0.099 0.855) 0.862 12.851 ( 0.050 0.099 0.855) 0.862 12.892 ( -0.000 -0.000 -2.730) 2.730 12.953 ( -0.035 -0.070 -0.966) 0.970 12.953 ( 0.035 0.070 -0.966) 0.970 13.037 ( -0.000 -0.000 1.043) 1.043 13.068 ( -0.000 -0.000 -1.931) 1.931 13.111 ( -0.276 -0.551 0.815) 1.022 13.111 ( 0.276 0.551 0.815) 1.022 13.137 ( -0.242 -0.484 -0.845) 1.003 13.137 ( 0.242 0.484 -0.845) 1.003 17.227 ( -0.000 -0.000 0.472) 0.472 17.242 ( -0.000 -0.000 -1.078) 1.078 17.347 ( -0.026 -0.053 -0.073) 0.094 17.347 ( 0.026 0.053 -0.073) 0.094 17.651 ( -0.494 -0.988 1.823) 2.131 17.651 ( 0.494 0.988 1.823) 2.131 17.716 ( -0.362 -0.723 -2.627) 2.749 17.716 ( 0.362 0.723 -2.627) 2.749 17.890 ( 0.000 -0.000 0.872) 0.872 17.906 ( -0.000 -0.000 -0.676) 0.676 17.937 ( -0.101 -0.201 0.086) 0.241 17.937 ( 0.101 0.201 0.086) 0.241 18.063 ( -0.138 -0.276 1.482) 1.514 18.063 ( 0.138 0.276 1.482) 1.514 18.084 ( -0.000 0.000 1.641) 1.641 18.117 ( -0.000 0.000 -1.725) 1.725 18.122 ( -0.164 -0.327 -1.040) 1.102 18.122 ( 0.164 0.327 -1.040) 1.102 27.503 ( -0.074 -0.148 0.614) 0.636 27.503 ( 0.074 0.148 0.614) 0.636 27.597 ( -0.000 -0.000 0.882) 0.882 27.614 ( 0.000 -0.000 -0.915) 0.915 27.665 ( -0.194 -0.388 -0.788) 0.900 27.665 ( 0.194 0.388 -0.788) 0.900 28.946 ( -0.000 -0.000 1.480) 1.480 28.986 ( -0.000 -0.000 -2.545) 2.545 29.019 ( -0.684 -1.368 1.848) 2.398 29.019 ( 0.684 1.368 1.848) 2.398 29.112 ( -1.288 -2.577 -4.698) 5.512 29.112 ( 1.288 2.577 -4.698) 5.511 30.286 ( -0.000 0.000 11.102) 11.102 30.298 ( -0.552 -1.105 1.167) 1.699 30.298 ( 0.552 1.105 1.167) 1.699 30.473 ( -0.000 -0.000 -8.390) 8.390 33.420 ( -0.067 -0.134 5.984) 5.986 33.420 ( 0.067 0.134 5.984) 5.986 35.939 ( -0.391 -0.783 0.547) 1.032 35.939 ( 0.391 0.783 0.547) 1.032 36.213 ( 0.000 -0.000 9.242) 9.242 36.268 ( -0.575 -1.151 -3.270) 3.514 36.268 ( 0.575 1.151 -3.270) 3.514 36.414 ( -0.000 -0.000 -11.710) 11.710 =================== 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 10.023 10.023 22.994 0.000 0.000 0.000 3/31104 20.0 3.083 3.083 8.976 0.000 0.000 0.000 3/31104 30.0 1.726 1.726 5.022 0.000 0.000 0.000 3/31104 40.0 1.163 1.163 3.412 0.000 0.000 0.000 3/31104 50.0 0.873 0.873 2.587 0.000 0.000 0.000 3/31104 60.0 0.703 0.703 2.095 0.000 0.000 0.000 3/31104 70.0 0.591 0.591 1.770 0.000 0.000 0.000 3/31104 80.0 0.512 0.512 1.538 0.000 0.000 0.000 3/31104 90.0 0.452 0.452 1.364 0.000 0.000 0.000 3/31104 100.0 0.406 0.406 1.227 0.000 0.000 0.000 3/31104 110.0 0.369 0.369 1.116 0.000 0.000 0.000 3/31104 120.0 0.338 0.338 1.025 0.000 0.000 0.000 3/31104 130.0 0.313 0.313 0.948 0.000 0.000 0.000 3/31104 140.0 0.291 0.291 0.883 0.000 0.000 0.000 3/31104 150.0 0.272 0.272 0.826 0.000 0.000 0.000 3/31104 160.0 0.255 0.255 0.777 0.000 0.000 0.000 3/31104 170.0 0.241 0.241 0.734 0.000 0.000 0.000 3/31104 180.0 0.228 0.228 0.696 0.000 0.000 0.000 3/31104 190.0 0.217 0.217 0.662 0.000 0.000 0.000 3/31104 200.0 0.207 0.207 0.632 0.000 0.000 0.000 3/31104 210.0 0.198 0.198 0.605 0.000 0.000 0.000 3/31104 220.0 0.190 0.190 0.581 0.000 0.000 0.000 3/31104 230.0 0.182 0.182 0.559 0.000 0.000 0.000 3/31104 240.0 0.176 0.176 0.539 0.000 0.000 0.000 3/31104 250.0 0.169 0.169 0.521 0.000 0.000 0.000 3/31104 260.0 0.164 0.164 0.505 0.000 0.000 0.000 3/31104 270.0 0.159 0.159 0.490 0.000 0.000 0.000 3/31104 280.0 0.154 0.154 0.476 0.000 0.000 0.000 3/31104 290.0 0.150 0.150 0.463 0.000 0.000 0.000 3/31104 300.0 0.146 0.146 0.452 0.000 0.000 0.000 3/31104 310.0 0.142 0.142 0.441 0.000 0.000 0.000 3/31104 320.0 0.138 0.138 0.431 0.000 0.000 0.000 3/31104 330.0 0.135 0.135 0.422 0.000 0.000 0.000 3/31104 340.0 0.132 0.132 0.413 0.000 0.000 0.000 3/31104 350.0 0.129 0.129 0.405 0.000 0.000 0.000 3/31104 360.0 0.126 0.126 0.397 0.000 0.000 0.000 3/31104 370.0 0.123 0.123 0.390 0.000 0.000 0.000 3/31104 380.0 0.121 0.121 0.383 0.000 0.000 0.000 3/31104 390.0 0.119 0.119 0.377 0.000 0.000 0.000 3/31104 400.0 0.116 0.116 0.371 0.000 0.000 0.000 3/31104 410.0 0.114 0.114 0.365 0.000 0.000 0.000 3/31104 420.0 0.112 0.112 0.359 0.000 0.000 0.000 3/31104 430.0 0.110 0.110 0.354 0.000 0.000 0.000 3/31104 440.0 0.108 0.108 0.349 0.000 0.000 0.000 3/31104 450.0 0.106 0.106 0.344 0.000 0.000 0.000 3/31104 460.0 0.105 0.105 0.339 0.000 0.000 0.000 3/31104 470.0 0.103 0.103 0.335 0.000 0.000 0.000 3/31104 480.0 0.101 0.101 0.330 0.000 0.000 0.000 3/31104 490.0 0.100 0.100 0.326 0.000 0.000 0.000 3/31104 500.0 0.098 0.098 0.322 0.000 0.000 0.000 3/31104 510.0 0.097 0.097 0.318 0.000 0.000 0.000 3/31104 520.0 0.096 0.096 0.314 0.000 0.000 0.000 3/31104 530.0 0.094 0.094 0.310 0.000 0.000 0.000 3/31104 540.0 0.093 0.093 0.306 0.000 0.000 0.000 3/31104 550.0 0.092 0.092 0.303 0.000 0.000 0.000 3/31104 560.0 0.090 0.090 0.299 0.000 0.000 0.000 3/31104 570.0 0.089 0.089 0.296 0.000 0.000 0.000 3/31104 580.0 0.088 0.088 0.293 0.000 0.000 0.000 3/31104 590.0 0.087 0.087 0.289 0.000 0.000 0.000 3/31104 600.0 0.086 0.086 0.286 0.000 0.000 0.000 3/31104 610.0 0.085 0.085 0.283 0.000 0.000 0.000 3/31104 620.0 0.084 0.084 0.280 0.000 0.000 0.000 3/31104 630.0 0.083 0.083 0.277 0.000 0.000 0.000 3/31104 640.0 0.082 0.082 0.274 0.000 0.000 0.000 3/31104 650.0 0.081 0.081 0.271 0.000 0.000 0.000 3/31104 660.0 0.080 0.080 0.269 0.000 0.000 0.000 3/31104 670.0 0.079 0.079 0.266 0.000 0.000 0.000 3/31104 680.0 0.078 0.078 0.263 0.000 0.000 0.000 3/31104 690.0 0.077 0.077 0.261 0.000 0.000 0.000 3/31104 700.0 0.076 0.076 0.258 0.000 0.000 0.000 3/31104 710.0 0.075 0.075 0.256 0.000 0.000 0.000 3/31104 720.0 0.074 0.074 0.253 0.000 0.000 0.000 3/31104 730.0 0.074 0.074 0.251 0.000 0.000 0.000 3/31104 740.0 0.073 0.073 0.248 0.000 0.000 0.000 3/31104 750.0 0.072 0.072 0.246 0.000 0.000 0.000 3/31104 760.0 0.071 0.071 0.244 0.000 0.000 0.000 3/31104 770.0 0.071 0.071 0.241 0.000 0.000 0.000 3/31104 780.0 0.070 0.070 0.239 0.000 0.000 0.000 3/31104 790.0 0.069 0.069 0.237 0.000 0.000 0.000 3/31104 800.0 0.068 0.068 0.235 0.000 0.000 0.000 3/31104 810.0 0.068 0.068 0.233 0.000 0.000 0.000 3/31104 820.0 0.067 0.067 0.231 0.000 0.000 0.000 3/31104 830.0 0.066 0.066 0.229 0.000 0.000 0.000 3/31104 840.0 0.066 0.066 0.227 0.000 0.000 0.000 3/31104 850.0 0.065 0.065 0.225 0.000 0.000 0.000 3/31104 860.0 0.064 0.064 0.223 0.000 0.000 0.000 3/31104 870.0 0.064 0.064 0.221 0.000 0.000 0.000 3/31104 880.0 0.063 0.063 0.219 0.000 0.000 0.000 3/31104 890.0 0.063 0.063 0.217 0.000 0.000 0.000 3/31104 900.0 0.062 0.062 0.215 0.000 0.000 0.000 3/31104 910.0 0.062 0.062 0.214 0.000 0.000 0.000 3/31104 920.0 0.061 0.061 0.212 0.000 0.000 0.000 3/31104 930.0 0.060 0.060 0.210 0.000 0.000 0.000 3/31104 940.0 0.060 0.060 0.208 0.000 0.000 0.000 3/31104 950.0 0.059 0.059 0.207 0.000 0.000 0.000 3/31104 960.0 0.059 0.059 0.205 0.000 0.000 0.000 3/31104 970.0 0.058 0.058 0.204 0.000 0.000 0.000 3/31104 980.0 0.058 0.058 0.202 0.000 0.000 0.000 3/31104 990.0 0.057 0.057 0.200 0.000 0.000 0.000 3/31104 1000.0 0.057 0.057 0.199 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 2026-01-08 09:01:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|