----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:41:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/m (11) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.276666910149285 0.000000000000000 0.000000000000000 b 0.000000000000000 6.778285970000002 0.000000000000000 c -1.070076129432454 0.000000000000000 11.610977320561954 Atomic positions (fractional): *1 Ba 0.77147782647606 0.75000000000000 0.95399736421982 137.327 *2 Ba 0.56620616229460 0.75000000000000 0.34707201061474 137.327 3 Ba 0.22852217352394 0.25000000000000 0.04600263578018 137.327 4 Ba 0.43379383770540 0.25000000000000 0.65292798938526 137.327 *5 P 0.99109169568139 0.75000000000000 0.54802432064170 30.974 *6 P 0.88314983361478 0.00219292965142 0.19368013676280 30.974 *7 P 0.67475566603837 0.25000000000000 0.22078613553666 30.974 *8 P 0.33162809077351 0.75000000000000 0.59265258947620 30.974 *9 P 0.85136073456126 0.57698276011733 0.68601572850702 30.974 10 P 0.85136073456126 0.92301723988267 0.68601572850702 30.974 11 P 0.14863926543875 0.07698276011733 0.31398427149298 30.974 12 P 0.11685016638522 0.99780707034858 0.80631986323720 30.974 13 P 0.32524433396163 0.75000000000000 0.77921386446334 30.974 14 P 0.11685016638522 0.50219292965142 0.80631986323720 30.974 15 P 0.14863926543875 0.42301723988267 0.31398427149298 30.974 16 P 0.66837190922649 0.25000000000000 0.40734741052380 30.974 17 P 0.88314983361478 0.49780707034858 0.19368013676280 30.974 18 P 0.00890830431861 0.25000000000000 0.45197567935830 30.974 *19 Cl 0.63810928458490 0.25000000000000 0.91134362417810 35.453 20 Cl 0.36189071541510 0.75000000000000 0.08865637582190 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.276666910149285 0.000000000000000 0.000000000000000 b 0.000000000000000 6.778285970000002 0.000000000000000 c -1.070076129432454 0.000000000000000 11.610977320561954 Atomic positions (fractional): *1 Ba 0.77147782647606 0.75000000000000 0.95399736421982 137.327 > 1 *2 Ba 0.56620616229460 0.75000000000000 0.34707201061474 137.327 > 2 3 Ba 0.22852217352394 0.25000000000000 0.04600263578018 137.327 > 3 4 Ba 0.43379383770540 0.25000000000000 0.65292798938526 137.327 > 4 *5 P 0.99109169568139 0.75000000000000 0.54802432064170 30.974 > 5 *6 P 0.88314983361478 0.00219292965142 0.19368013676280 30.974 > 6 *7 P 0.67475566603837 0.25000000000000 0.22078613553666 30.974 > 7 *8 P 0.33162809077351 0.75000000000000 0.59265258947620 30.974 > 8 *9 P 0.85136073456126 0.57698276011733 0.68601572850702 30.974 > 9 10 P 0.85136073456126 0.92301723988267 0.68601572850702 30.974 > 10 11 P 0.14863926543875 0.07698276011733 0.31398427149298 30.974 > 11 12 P 0.11685016638522 0.99780707034858 0.80631986323720 30.974 > 12 13 P 0.32524433396163 0.75000000000000 0.77921386446334 30.974 > 13 14 P 0.11685016638522 0.50219292965142 0.80631986323720 30.974 > 14 15 P 0.14863926543875 0.42301723988267 0.31398427149298 30.974 > 15 16 P 0.66837190922649 0.25000000000000 0.40734741052380 30.974 > 16 17 P 0.88314983361478 0.49780707034858 0.19368013676280 30.974 > 17 18 P 0.00890830431861 0.25000000000000 0.45197567935830 30.974 > 18 *19 Cl 0.63810928458490 0.25000000000000 0.91134362417810 35.453 > 19 20 Cl 0.36189071541510 0.75000000000000 0.08865637582190 35.453 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.553333820298571 0.000000000000000 0.000000000000000 b 0.000000000000000 13.556571940000005 0.000000000000000 c -1.070076129432454 0.000000000000000 11.610977320561954 Atomic positions (fractional): *1 Ba 0.38573891323803 0.37500000000000 0.95399736421982 137.327 > 1 2 Ba 0.88573891323803 0.37500000000000 0.95399736421982 137.327 > 1 3 Ba 0.38573891323803 0.87500000000000 0.95399736421982 137.327 > 1 4 Ba 0.88573891323803 0.87500000000000 0.95399736421982 137.327 > 1 *5 Ba 0.28310308114730 0.37500000000000 0.34707201061474 137.327 > 2 6 Ba 0.78310308114730 0.37500000000000 0.34707201061474 137.327 > 2 7 Ba 0.28310308114730 0.87500000000000 0.34707201061474 137.327 > 2 8 Ba 0.78310308114730 0.87500000000000 0.34707201061474 137.327 > 2 9 Ba 0.11426108676197 0.12500000000000 0.04600263578018 137.327 > 3 10 Ba 0.61426108676197 0.12500000000000 0.04600263578018 137.327 > 3 11 Ba 0.11426108676197 0.62500000000000 0.04600263578018 137.327 > 3 12 Ba 0.61426108676197 0.62500000000000 0.04600263578018 137.327 > 3 13 Ba 0.21689691885270 0.12500000000000 0.65292798938526 137.327 > 4 14 Ba 0.71689691885270 0.12500000000000 0.65292798938526 137.327 > 4 15 Ba 0.21689691885270 0.62500000000000 0.65292798938526 137.327 > 4 16 Ba 0.71689691885270 0.62500000000000 0.65292798938526 137.327 > 4 *17 P 0.49554584784069 0.37500000000000 0.54802432064170 30.974 > 5 18 P 0.99554584784069 0.37500000000000 0.54802432064170 30.974 > 5 19 P 0.49554584784069 0.87500000000000 0.54802432064170 30.974 > 5 20 P 0.99554584784069 0.87500000000000 0.54802432064170 30.974 > 5 *21 P 0.44157491680739 0.00109646482571 0.19368013676280 30.974 > 6 22 P 0.94157491680739 0.00109646482571 0.19368013676280 30.974 > 6 23 P 0.44157491680739 0.50109646482571 0.19368013676280 30.974 > 6 24 P 0.94157491680739 0.50109646482571 0.19368013676280 30.974 > 6 *25 P 0.33737783301919 0.12500000000000 0.22078613553666 30.974 > 7 26 P 0.83737783301919 0.12500000000000 0.22078613553666 30.974 > 7 27 P 0.33737783301919 0.62500000000000 0.22078613553666 30.974 > 7 28 P 0.83737783301919 0.62500000000000 0.22078613553666 30.974 > 7 *29 P 0.16581404538675 0.37500000000000 0.59265258947620 30.974 > 8 30 P 0.66581404538675 0.37500000000000 0.59265258947620 30.974 > 8 31 P 0.16581404538675 0.87500000000000 0.59265258947620 30.974 > 8 32 P 0.66581404538675 0.87500000000000 0.59265258947620 30.974 > 8 *33 P 0.42568036728063 0.28849138005866 0.68601572850702 30.974 > 9 34 P 0.92568036728063 0.28849138005866 0.68601572850702 30.974 > 9 35 P 0.42568036728063 0.78849138005867 0.68601572850702 30.974 > 9 36 P 0.92568036728063 0.78849138005867 0.68601572850702 30.974 > 9 37 P 0.42568036728063 0.46150861994134 0.68601572850702 30.974 > 10 38 P 0.92568036728063 0.46150861994134 0.68601572850702 30.974 > 10 39 P 0.42568036728063 0.96150861994133 0.68601572850702 30.974 > 10 40 P 0.92568036728063 0.96150861994133 0.68601572850702 30.974 > 10 41 P 0.07431963271937 0.03849138005867 0.31398427149298 30.974 > 11 42 P 0.57431963271937 0.03849138005867 0.31398427149298 30.974 > 11 43 P 0.07431963271937 0.53849138005867 0.31398427149298 30.974 > 11 44 P 0.57431963271937 0.53849138005867 0.31398427149298 30.974 > 11 45 P 0.05842508319261 0.49890353517429 0.80631986323720 30.974 > 12 46 P 0.55842508319261 0.49890353517429 0.80631986323720 30.974 > 12 47 P 0.05842508319261 0.99890353517429 0.80631986323720 30.974 > 12 48 P 0.55842508319261 0.99890353517429 0.80631986323720 30.974 > 12 49 P 0.16262216698081 0.37500000000000 0.77921386446334 30.974 > 13 50 P 0.66262216698081 0.37500000000000 0.77921386446334 30.974 > 13 51 P 0.16262216698081 0.87500000000000 0.77921386446334 30.974 > 13 52 P 0.66262216698081 0.87500000000000 0.77921386446334 30.974 > 13 53 P 0.05842508319261 0.25109646482571 0.80631986323720 30.974 > 14 54 P 0.55842508319261 0.25109646482571 0.80631986323720 30.974 > 14 55 P 0.05842508319261 0.75109646482571 0.80631986323720 30.974 > 14 56 P 0.55842508319261 0.75109646482571 0.80631986323720 30.974 > 14 57 P 0.07431963271937 0.21150861994133 0.31398427149298 30.974 > 15 58 P 0.57431963271937 0.21150861994133 0.31398427149298 30.974 > 15 59 P 0.07431963271937 0.71150861994133 0.31398427149298 30.974 > 15 60 P 0.57431963271937 0.71150861994133 0.31398427149298 30.974 > 15 61 P 0.33418595461325 0.12500000000000 0.40734741052380 30.974 > 16 62 P 0.83418595461325 0.12500000000000 0.40734741052380 30.974 > 16 63 P 0.33418595461325 0.62500000000000 0.40734741052380 30.974 > 16 64 P 0.83418595461325 0.62500000000000 0.40734741052380 30.974 > 16 65 P 0.44157491680739 0.24890353517429 0.19368013676280 30.974 > 17 66 P 0.94157491680739 0.24890353517429 0.19368013676280 30.974 > 17 67 P 0.44157491680739 0.74890353517429 0.19368013676280 30.974 > 17 68 P 0.94157491680739 0.74890353517429 0.19368013676280 30.974 > 17 69 P 0.00445415215931 0.12500000000000 0.45197567935830 30.974 > 18 70 P 0.50445415215931 0.12500000000000 0.45197567935830 30.974 > 18 71 P 0.00445415215931 0.62500000000000 0.45197567935830 30.974 > 18 72 P 0.50445415215931 0.62500000000000 0.45197567935830 30.974 > 18 *73 Cl 0.31905464229245 0.12500000000000 0.91134362417810 35.453 > 19 74 Cl 0.81905464229245 0.12500000000000 0.91134362417810 35.453 > 19 75 Cl 0.31905464229245 0.62500000000000 0.91134362417810 35.453 > 19 76 Cl 0.81905464229245 0.62500000000000 0.91134362417810 35.453 > 19 77 Cl 0.18094535770755 0.37500000000000 0.08865637582190 35.453 > 20 78 Cl 0.68094535770755 0.37500000000000 0.08865637582190 35.453 > 20 79 Cl 0.18094535770755 0.87500000000000 0.08865637582190 35.453 > 20 80 Cl 0.68094535770755 0.87500000000000 0.08865637582190 35.453 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.1557640 0.0000000 -0.1186148 0.0000000 7.9035165 0.0000000 -0.1186146 0.0000000 6.7594790 -------------------------- Born effective charges -------------------------- 1 Ba 2.6476595 -0.0000000 -0.4516425 -0.0000000 2.3216793 0.0000000 -0.3421524 0.0000000 4.0498279 2 Ba 2.9896111 -0.0000000 -0.2339293 -0.0000000 3.4218848 0.0000000 0.0647682 0.0000000 2.3671885 3 Ba 2.6476595 -0.0000000 -0.4516425 -0.0000000 2.3216793 0.0000000 -0.3421524 0.0000000 4.0498279 4 Ba 2.9896111 -0.0000000 -0.2339293 -0.0000000 3.4218848 0.0000000 0.0647682 0.0000000 2.3671885 5 P 0.1388321 -0.0000000 0.0724109 -0.0000000 0.1544065 0.0000000 -0.1294592 0.0000000 -0.6490162 6 P -1.0989464 -0.3441515 0.1963006 -0.0721581 -1.2237453 -0.3035562 0.0758064 -0.1288448 -1.2846932 7 P -0.3501691 -0.0000000 -0.6524732 -0.0000000 0.1541783 0.0000000 -0.4662866 0.0000000 0.2428337 8 P -0.8558827 -0.0000000 0.1868897 -0.0000000 -1.0185132 0.0000000 0.1339971 0.0000000 -1.1821327 9 P -0.3116448 -0.6314639 0.3366855 -0.7082425 -0.5327879 0.0089306 0.2849210 -0.0624832 -0.1265879 10 P -0.3116448 0.6314639 0.3366855 0.7082425 -0.5327879 -0.0089306 0.2849210 0.0624832 -0.1265879 11 P -0.3116448 0.6314639 0.3366855 0.7082425 -0.5327879 -0.0089306 0.2849210 0.0624832 -0.1265879 12 P -1.0989464 -0.3441515 0.1963006 -0.0721581 -1.2237453 -0.3035562 0.0758064 -0.1288448 -1.2846932 13 P -0.3501691 -0.0000000 -0.6524732 -0.0000000 0.1541783 0.0000000 -0.4662866 0.0000000 0.2428337 14 P -1.0989464 0.3441515 0.1963006 0.0721581 -1.2237453 0.3035562 0.0758064 0.1288448 -1.2846932 15 P -0.3116448 -0.6314639 0.3366855 -0.7082425 -0.5327879 0.0089306 0.2849210 -0.0624832 -0.1265879 16 P -0.8558827 -0.0000000 0.1868897 -0.0000000 -1.0185132 0.0000000 0.1339971 0.0000000 -1.1821327 17 P -1.0989464 0.3441515 0.1963006 0.0721581 -1.2237453 0.3035562 0.0758064 0.1288448 -1.2846932 18 P 0.1388321 -0.0000000 0.0724109 -0.0000000 0.1544065 0.0000000 -0.1294592 0.0000000 -0.6490162 19 Cl -1.7488684 -0.0000000 0.0127723 -0.0000000 -1.5205693 0.0000000 0.0176781 0.0000000 -2.0061389 20 Cl -1.7488684 -0.0000000 0.0127723 -0.0000000 -1.5205693 0.0000000 0.0176781 0.0000000 -2.0061389 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1926 Number of blocks in projector: 1926 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 472 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 266 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 266 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 266 Use standard eigh solver. Tree of FC basis block matrices: - (1926, 1879), data: False |-- (266, 258), data: True |-- (266, 258), data: True |-- (266, 258), data: True |-- (328, 324), data: True |-- (328, 324), data: True |-- (472, 457), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 640 - Time: 2.236 Solver_block: 200 / 640 - Time: 2.234 Solver_block: 300 / 640 - Time: 2.234 Solver_block: 400 / 640 - Time: 2.229 Solver_block: 500 / 640 - Time: 2.230 Solver_block: 600 / 640 - Time: 2.234 Solver_block: 640 / 640 - Time: 0.959 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.416 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1926 Number of blocks in projector: 1926 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 472 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 266 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 266 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 266 Use standard eigh solver. Tree of FC basis block matrices: - (1926, 1879), data: False |-- (266, 258), data: True |-- (266, 258), data: True |-- (266, 258), data: True |-- (328, 324), data: True |-- (328, 324), data: True |-- (472, 457), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 18:41:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:41:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/m (11) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.276666910149285 0.000000000000000 0.000000000000000 b 0.000000000000000 6.778285970000002 0.000000000000000 c -1.070076129432454 0.000000000000000 11.610977320561954 Atomic positions (fractional): 1 Ba 0.77147782647606 0.75000000000000 0.95399736421982 137.327 2 Ba 0.56620616229460 0.75000000000000 0.34707201061474 137.327 3 Ba 0.22852217352394 0.25000000000000 0.04600263578018 137.327 4 Ba 0.43379383770540 0.25000000000000 0.65292798938526 137.327 5 P 0.99109169568139 0.75000000000000 0.54802432064170 30.974 6 P 0.88314983361478 0.00219292965142 0.19368013676280 30.974 7 P 0.67475566603837 0.25000000000000 0.22078613553666 30.974 8 P 0.33162809077351 0.75000000000000 0.59265258947620 30.974 9 P 0.85136073456126 0.57698276011733 0.68601572850702 30.974 10 P 0.85136073456126 0.92301723988267 0.68601572850702 30.974 11 P 0.14863926543875 0.07698276011733 0.31398427149298 30.974 12 P 0.11685016638522 0.99780707034858 0.80631986323720 30.974 13 P 0.32524433396163 0.75000000000000 0.77921386446334 30.974 14 P 0.11685016638522 0.50219292965142 0.80631986323720 30.974 15 P 0.14863926543875 0.42301723988267 0.31398427149298 30.974 16 P 0.66837190922649 0.25000000000000 0.40734741052380 30.974 17 P 0.88314983361478 0.49780707034858 0.19368013676280 30.974 18 P 0.00890830431861 0.25000000000000 0.45197567935830 30.974 19 Cl 0.63810928458490 0.25000000000000 0.91134362417810 35.453 20 Cl 0.36189071541510 0.75000000000000 0.08865637582190 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.553333820298571 0.000000000000000 0.000000000000000 b 0.000000000000000 13.556571940000005 0.000000000000000 c -1.070076129432454 0.000000000000000 11.610977320561954 Atomic positions (fractional): 1 Ba 0.38573891323803 0.37500000000000 0.95399736421982 137.327 > 1 2 Ba 0.88573891323803 0.37500000000000 0.95399736421982 137.327 > 1 3 Ba 0.38573891323803 0.87500000000000 0.95399736421982 137.327 > 1 4 Ba 0.88573891323803 0.87500000000000 0.95399736421982 137.327 > 1 5 Ba 0.28310308114730 0.37500000000000 0.34707201061474 137.327 > 5 6 Ba 0.78310308114730 0.37500000000000 0.34707201061474 137.327 > 5 7 Ba 0.28310308114730 0.87500000000000 0.34707201061474 137.327 > 5 8 Ba 0.78310308114730 0.87500000000000 0.34707201061474 137.327 > 5 9 Ba 0.11426108676197 0.12500000000000 0.04600263578018 137.327 > 9 10 Ba 0.61426108676197 0.12500000000000 0.04600263578018 137.327 > 9 11 Ba 0.11426108676197 0.62500000000000 0.04600263578018 137.327 > 9 12 Ba 0.61426108676197 0.62500000000000 0.04600263578018 137.327 > 9 13 Ba 0.21689691885270 0.12500000000000 0.65292798938526 137.327 > 13 14 Ba 0.71689691885270 0.12500000000000 0.65292798938526 137.327 > 13 15 Ba 0.21689691885270 0.62500000000000 0.65292798938526 137.327 > 13 16 Ba 0.71689691885270 0.62500000000000 0.65292798938526 137.327 > 13 17 P 0.49554584784069 0.37500000000000 0.54802432064170 30.974 > 17 18 P 0.99554584784069 0.37500000000000 0.54802432064170 30.974 > 17 19 P 0.49554584784069 0.87500000000000 0.54802432064170 30.974 > 17 20 P 0.99554584784069 0.87500000000000 0.54802432064170 30.974 > 17 21 P 0.44157491680739 0.00109646482571 0.19368013676280 30.974 > 21 22 P 0.94157491680739 0.00109646482571 0.19368013676280 30.974 > 21 23 P 0.44157491680739 0.50109646482571 0.19368013676280 30.974 > 21 24 P 0.94157491680739 0.50109646482571 0.19368013676280 30.974 > 21 25 P 0.33737783301919 0.12500000000000 0.22078613553666 30.974 > 25 26 P 0.83737783301919 0.12500000000000 0.22078613553666 30.974 > 25 27 P 0.33737783301919 0.62500000000000 0.22078613553666 30.974 > 25 28 P 0.83737783301919 0.62500000000000 0.22078613553666 30.974 > 25 29 P 0.16581404538675 0.37500000000000 0.59265258947620 30.974 > 29 30 P 0.66581404538675 0.37500000000000 0.59265258947620 30.974 > 29 31 P 0.16581404538675 0.87500000000000 0.59265258947620 30.974 > 29 32 P 0.66581404538675 0.87500000000000 0.59265258947620 30.974 > 29 33 P 0.42568036728063 0.28849138005866 0.68601572850702 30.974 > 33 34 P 0.92568036728063 0.28849138005866 0.68601572850702 30.974 > 33 35 P 0.42568036728063 0.78849138005867 0.68601572850702 30.974 > 33 36 P 0.92568036728063 0.78849138005867 0.68601572850702 30.974 > 33 37 P 0.42568036728063 0.46150861994134 0.68601572850702 30.974 > 37 38 P 0.92568036728063 0.46150861994134 0.68601572850702 30.974 > 37 39 P 0.42568036728063 0.96150861994133 0.68601572850702 30.974 > 37 40 P 0.92568036728063 0.96150861994133 0.68601572850702 30.974 > 37 41 P 0.07431963271937 0.03849138005867 0.31398427149298 30.974 > 41 42 P 0.57431963271937 0.03849138005867 0.31398427149298 30.974 > 41 43 P 0.07431963271937 0.53849138005867 0.31398427149298 30.974 > 41 44 P 0.57431963271937 0.53849138005867 0.31398427149298 30.974 > 41 45 P 0.05842508319261 0.49890353517429 0.80631986323720 30.974 > 45 46 P 0.55842508319261 0.49890353517429 0.80631986323720 30.974 > 45 47 P 0.05842508319261 0.99890353517429 0.80631986323720 30.974 > 45 48 P 0.55842508319261 0.99890353517429 0.80631986323720 30.974 > 45 49 P 0.16262216698081 0.37500000000000 0.77921386446334 30.974 > 49 50 P 0.66262216698081 0.37500000000000 0.77921386446334 30.974 > 49 51 P 0.16262216698081 0.87500000000000 0.77921386446334 30.974 > 49 52 P 0.66262216698081 0.87500000000000 0.77921386446334 30.974 > 49 53 P 0.05842508319261 0.25109646482571 0.80631986323720 30.974 > 53 54 P 0.55842508319261 0.25109646482571 0.80631986323720 30.974 > 53 55 P 0.05842508319261 0.75109646482571 0.80631986323720 30.974 > 53 56 P 0.55842508319261 0.75109646482571 0.80631986323720 30.974 > 53 57 P 0.07431963271937 0.21150861994133 0.31398427149298 30.974 > 57 58 P 0.57431963271937 0.21150861994133 0.31398427149298 30.974 > 57 59 P 0.07431963271937 0.71150861994133 0.31398427149298 30.974 > 57 60 P 0.57431963271937 0.71150861994133 0.31398427149298 30.974 > 57 61 P 0.33418595461325 0.12500000000000 0.40734741052380 30.974 > 61 62 P 0.83418595461325 0.12500000000000 0.40734741052380 30.974 > 61 63 P 0.33418595461325 0.62500000000000 0.40734741052380 30.974 > 61 64 P 0.83418595461325 0.62500000000000 0.40734741052380 30.974 > 61 65 P 0.44157491680739 0.24890353517429 0.19368013676280 30.974 > 65 66 P 0.94157491680739 0.24890353517429 0.19368013676280 30.974 > 65 67 P 0.44157491680739 0.74890353517429 0.19368013676280 30.974 > 65 68 P 0.94157491680739 0.74890353517429 0.19368013676280 30.974 > 65 69 P 0.00445415215931 0.12500000000000 0.45197567935830 30.974 > 69 70 P 0.50445415215931 0.12500000000000 0.45197567935830 30.974 > 69 71 P 0.00445415215931 0.62500000000000 0.45197567935830 30.974 > 69 72 P 0.50445415215931 0.62500000000000 0.45197567935830 30.974 > 69 73 Cl 0.31905464229245 0.12500000000000 0.91134362417810 35.453 > 73 74 Cl 0.81905464229245 0.12500000000000 0.91134362417810 35.453 > 73 75 Cl 0.31905464229245 0.62500000000000 0.91134362417810 35.453 > 73 76 Cl 0.81905464229245 0.62500000000000 0.91134362417810 35.453 > 73 77 Cl 0.18094535770755 0.37500000000000 0.08865637582190 35.453 > 77 78 Cl 0.68094535770755 0.37500000000000 0.08865637582190 35.453 > 77 79 Cl 0.18094535770755 0.87500000000000 0.08865637582190 35.453 > 77 80 Cl 0.68094535770755 0.87500000000000 0.08865637582190 35.453 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.1557640 0.0000000 -0.1186148 0.0000000 7.9035165 0.0000000 -0.1186146 0.0000000 6.7594790 -------------------------- Born effective charges -------------------------- 1 Ba 2.6476595 -0.0000000 -0.4516425 -0.0000000 2.3216793 0.0000000 -0.3421524 0.0000000 4.0498279 2 Ba 2.9896111 -0.0000000 -0.2339293 -0.0000000 3.4218848 0.0000000 0.0647682 0.0000000 2.3671885 3 Ba 2.6476595 -0.0000000 -0.4516425 -0.0000000 2.3216793 0.0000000 -0.3421524 0.0000000 4.0498279 4 Ba 2.9896111 -0.0000000 -0.2339293 -0.0000000 3.4218848 0.0000000 0.0647682 0.0000000 2.3671885 5 P 0.1388321 -0.0000000 0.0724109 -0.0000000 0.1544065 0.0000000 -0.1294592 0.0000000 -0.6490162 6 P -1.0989464 -0.3441515 0.1963006 -0.0721581 -1.2237453 -0.3035562 0.0758064 -0.1288448 -1.2846932 7 P -0.3501691 -0.0000000 -0.6524732 -0.0000000 0.1541783 0.0000000 -0.4662866 0.0000000 0.2428337 8 P -0.8558827 -0.0000000 0.1868897 -0.0000000 -1.0185132 0.0000000 0.1339971 0.0000000 -1.1821327 9 P -0.3116448 -0.6314639 0.3366855 -0.7082425 -0.5327879 0.0089306 0.2849210 -0.0624832 -0.1265879 10 P -0.3116448 0.6314639 0.3366855 0.7082425 -0.5327879 -0.0089306 0.2849210 0.0624832 -0.1265879 11 P -0.3116448 0.6314639 0.3366855 0.7082425 -0.5327879 -0.0089306 0.2849210 0.0624832 -0.1265879 12 P -1.0989464 -0.3441515 0.1963006 -0.0721581 -1.2237453 -0.3035562 0.0758064 -0.1288448 -1.2846932 13 P -0.3501691 -0.0000000 -0.6524732 -0.0000000 0.1541783 0.0000000 -0.4662866 0.0000000 0.2428337 14 P -1.0989464 0.3441515 0.1963006 0.0721581 -1.2237453 0.3035562 0.0758064 0.1288448 -1.2846932 15 P -0.3116448 -0.6314639 0.3366855 -0.7082425 -0.5327879 0.0089306 0.2849210 -0.0624832 -0.1265879 16 P -0.8558827 -0.0000000 0.1868897 -0.0000000 -1.0185132 0.0000000 0.1339971 0.0000000 -1.1821327 17 P -1.0989464 0.3441515 0.1963006 0.0721581 -1.2237453 0.3035562 0.0758064 0.1288448 -1.2846932 18 P 0.1388321 -0.0000000 0.0724109 -0.0000000 0.1544065 0.0000000 -0.1294592 0.0000000 -0.6490162 19 Cl -1.7488684 -0.0000000 0.0127723 -0.0000000 -1.5205693 0.0000000 0.0176781 0.0000000 -2.0061389 20 Cl -1.7488684 -0.0000000 0.0127723 -0.0000000 -1.5205693 0.0000000 0.0176781 0.0000000 -2.0061389 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0009 0.0000 0.0100] [ 0.0009 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0009 0.0000 0.0100] [ 0.0009 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0009 0.0000 0.0100] [ 0.0009 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0009 0.0000 0.0100] [ 0.0009 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0009 0.0000 0.0100] [ 0.0009 0.0000 -0.0100] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0009 0.0000 0.0100] [ 0.0009 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0009 0.0000 0.0100] [ 0.0009 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0009 0.0000 0.0100] [ 0.0009 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000010 (yxy) -0.00000010 (yxy) -0.00000010 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000009 (zx) -0.00000009 (zx) 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 18:41:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:41:55]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/m (11) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.276666910149285 0.000000000000000 0.000000000000000 b 0.000000000000000 6.778285970000002 0.000000000000000 c -1.070076129432454 0.000000000000000 11.610977320561954 Atomic positions (fractional): 1 Ba 0.77147782647606 0.75000000000000 0.95399736421982 137.327 2 Ba 0.56620616229460 0.75000000000000 0.34707201061474 137.327 3 Ba 0.22852217352394 0.25000000000000 0.04600263578018 137.327 4 Ba 0.43379383770540 0.25000000000000 0.65292798938526 137.327 5 P 0.99109169568139 0.75000000000000 0.54802432064170 30.974 6 P 0.88314983361478 0.00219292965142 0.19368013676280 30.974 7 P 0.67475566603837 0.25000000000000 0.22078613553666 30.974 8 P 0.33162809077351 0.75000000000000 0.59265258947620 30.974 9 P 0.85136073456126 0.57698276011733 0.68601572850702 30.974 10 P 0.85136073456126 0.92301723988267 0.68601572850702 30.974 11 P 0.14863926543875 0.07698276011733 0.31398427149298 30.974 12 P 0.11685016638522 0.99780707034858 0.80631986323720 30.974 13 P 0.32524433396163 0.75000000000000 0.77921386446334 30.974 14 P 0.11685016638522 0.50219292965142 0.80631986323720 30.974 15 P 0.14863926543875 0.42301723988267 0.31398427149298 30.974 16 P 0.66837190922649 0.25000000000000 0.40734741052380 30.974 17 P 0.88314983361478 0.49780707034858 0.19368013676280 30.974 18 P 0.00890830431861 0.25000000000000 0.45197567935830 30.974 19 Cl 0.63810928458490 0.25000000000000 0.91134362417810 35.453 20 Cl 0.36189071541510 0.75000000000000 0.08865637582190 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.553333820298571 0.000000000000000 0.000000000000000 b 0.000000000000000 13.556571940000005 0.000000000000000 c -1.070076129432454 0.000000000000000 11.610977320561954 Atomic positions (fractional): 1 Ba 0.38573891323803 0.37500000000000 0.95399736421982 137.327 > 1 2 Ba 0.88573891323803 0.37500000000000 0.95399736421982 137.327 > 1 3 Ba 0.38573891323803 0.87500000000000 0.95399736421982 137.327 > 1 4 Ba 0.88573891323803 0.87500000000000 0.95399736421982 137.327 > 1 5 Ba 0.28310308114730 0.37500000000000 0.34707201061474 137.327 > 5 6 Ba 0.78310308114730 0.37500000000000 0.34707201061474 137.327 > 5 7 Ba 0.28310308114730 0.87500000000000 0.34707201061474 137.327 > 5 8 Ba 0.78310308114730 0.87500000000000 0.34707201061474 137.327 > 5 9 Ba 0.11426108676197 0.12500000000000 0.04600263578018 137.327 > 9 10 Ba 0.61426108676197 0.12500000000000 0.04600263578018 137.327 > 9 11 Ba 0.11426108676197 0.62500000000000 0.04600263578018 137.327 > 9 12 Ba 0.61426108676197 0.62500000000000 0.04600263578018 137.327 > 9 13 Ba 0.21689691885270 0.12500000000000 0.65292798938526 137.327 > 13 14 Ba 0.71689691885270 0.12500000000000 0.65292798938526 137.327 > 13 15 Ba 0.21689691885270 0.62500000000000 0.65292798938526 137.327 > 13 16 Ba 0.71689691885270 0.62500000000000 0.65292798938526 137.327 > 13 17 P 0.49554584784069 0.37500000000000 0.54802432064170 30.974 > 17 18 P 0.99554584784069 0.37500000000000 0.54802432064170 30.974 > 17 19 P 0.49554584784069 0.87500000000000 0.54802432064170 30.974 > 17 20 P 0.99554584784069 0.87500000000000 0.54802432064170 30.974 > 17 21 P 0.44157491680739 0.00109646482571 0.19368013676280 30.974 > 21 22 P 0.94157491680739 0.00109646482571 0.19368013676280 30.974 > 21 23 P 0.44157491680739 0.50109646482571 0.19368013676280 30.974 > 21 24 P 0.94157491680739 0.50109646482571 0.19368013676280 30.974 > 21 25 P 0.33737783301919 0.12500000000000 0.22078613553666 30.974 > 25 26 P 0.83737783301919 0.12500000000000 0.22078613553666 30.974 > 25 27 P 0.33737783301919 0.62500000000000 0.22078613553666 30.974 > 25 28 P 0.83737783301919 0.62500000000000 0.22078613553666 30.974 > 25 29 P 0.16581404538675 0.37500000000000 0.59265258947620 30.974 > 29 30 P 0.66581404538675 0.37500000000000 0.59265258947620 30.974 > 29 31 P 0.16581404538675 0.87500000000000 0.59265258947620 30.974 > 29 32 P 0.66581404538675 0.87500000000000 0.59265258947620 30.974 > 29 33 P 0.42568036728063 0.28849138005866 0.68601572850702 30.974 > 33 34 P 0.92568036728063 0.28849138005866 0.68601572850702 30.974 > 33 35 P 0.42568036728063 0.78849138005867 0.68601572850702 30.974 > 33 36 P 0.92568036728063 0.78849138005867 0.68601572850702 30.974 > 33 37 P 0.42568036728063 0.46150861994134 0.68601572850702 30.974 > 37 38 P 0.92568036728063 0.46150861994134 0.68601572850702 30.974 > 37 39 P 0.42568036728063 0.96150861994133 0.68601572850702 30.974 > 37 40 P 0.92568036728063 0.96150861994133 0.68601572850702 30.974 > 37 41 P 0.07431963271937 0.03849138005867 0.31398427149298 30.974 > 41 42 P 0.57431963271937 0.03849138005867 0.31398427149298 30.974 > 41 43 P 0.07431963271937 0.53849138005867 0.31398427149298 30.974 > 41 44 P 0.57431963271937 0.53849138005867 0.31398427149298 30.974 > 41 45 P 0.05842508319261 0.49890353517429 0.80631986323720 30.974 > 45 46 P 0.55842508319261 0.49890353517429 0.80631986323720 30.974 > 45 47 P 0.05842508319261 0.99890353517429 0.80631986323720 30.974 > 45 48 P 0.55842508319261 0.99890353517429 0.80631986323720 30.974 > 45 49 P 0.16262216698081 0.37500000000000 0.77921386446334 30.974 > 49 50 P 0.66262216698081 0.37500000000000 0.77921386446334 30.974 > 49 51 P 0.16262216698081 0.87500000000000 0.77921386446334 30.974 > 49 52 P 0.66262216698081 0.87500000000000 0.77921386446334 30.974 > 49 53 P 0.05842508319261 0.25109646482571 0.80631986323720 30.974 > 53 54 P 0.55842508319261 0.25109646482571 0.80631986323720 30.974 > 53 55 P 0.05842508319261 0.75109646482571 0.80631986323720 30.974 > 53 56 P 0.55842508319261 0.75109646482571 0.80631986323720 30.974 > 53 57 P 0.07431963271937 0.21150861994133 0.31398427149298 30.974 > 57 58 P 0.57431963271937 0.21150861994133 0.31398427149298 30.974 > 57 59 P 0.07431963271937 0.71150861994133 0.31398427149298 30.974 > 57 60 P 0.57431963271937 0.71150861994133 0.31398427149298 30.974 > 57 61 P 0.33418595461325 0.12500000000000 0.40734741052380 30.974 > 61 62 P 0.83418595461325 0.12500000000000 0.40734741052380 30.974 > 61 63 P 0.33418595461325 0.62500000000000 0.40734741052380 30.974 > 61 64 P 0.83418595461325 0.62500000000000 0.40734741052380 30.974 > 61 65 P 0.44157491680739 0.24890353517429 0.19368013676280 30.974 > 65 66 P 0.94157491680739 0.24890353517429 0.19368013676280 30.974 > 65 67 P 0.44157491680739 0.74890353517429 0.19368013676280 30.974 > 65 68 P 0.94157491680739 0.74890353517429 0.19368013676280 30.974 > 65 69 P 0.00445415215931 0.12500000000000 0.45197567935830 30.974 > 69 70 P 0.50445415215931 0.12500000000000 0.45197567935830 30.974 > 69 71 P 0.00445415215931 0.62500000000000 0.45197567935830 30.974 > 69 72 P 0.50445415215931 0.62500000000000 0.45197567935830 30.974 > 69 73 Cl 0.31905464229245 0.12500000000000 0.91134362417810 35.453 > 73 74 Cl 0.81905464229245 0.12500000000000 0.91134362417810 35.453 > 73 75 Cl 0.31905464229245 0.62500000000000 0.91134362417810 35.453 > 73 76 Cl 0.81905464229245 0.62500000000000 0.91134362417810 35.453 > 73 77 Cl 0.18094535770755 0.37500000000000 0.08865637582190 35.453 > 77 78 Cl 0.68094535770755 0.37500000000000 0.08865637582190 35.453 > 77 79 Cl 0.18094535770755 0.87500000000000 0.08865637582190 35.453 > 77 80 Cl 0.68094535770755 0.87500000000000 0.08865637582190 35.453 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.1557640 0.0000000 -0.1186148 0.0000000 7.9035165 0.0000000 -0.1186146 0.0000000 6.7594790 -------------------------- Born effective charges -------------------------- 1 Ba 2.6476595 -0.0000000 -0.4516425 -0.0000000 2.3216793 0.0000000 -0.3421524 0.0000000 4.0498279 2 Ba 2.9896111 -0.0000000 -0.2339293 -0.0000000 3.4218848 0.0000000 0.0647682 0.0000000 2.3671885 3 Ba 2.6476595 -0.0000000 -0.4516425 -0.0000000 2.3216793 0.0000000 -0.3421524 0.0000000 4.0498279 4 Ba 2.9896111 -0.0000000 -0.2339293 -0.0000000 3.4218848 0.0000000 0.0647682 0.0000000 2.3671885 5 P 0.1388321 -0.0000000 0.0724109 -0.0000000 0.1544065 0.0000000 -0.1294592 0.0000000 -0.6490162 6 P -1.0989464 -0.3441515 0.1963006 -0.0721581 -1.2237453 -0.3035562 0.0758064 -0.1288448 -1.2846932 7 P -0.3501691 -0.0000000 -0.6524732 -0.0000000 0.1541783 0.0000000 -0.4662866 0.0000000 0.2428337 8 P -0.8558827 -0.0000000 0.1868897 -0.0000000 -1.0185132 0.0000000 0.1339971 0.0000000 -1.1821327 9 P -0.3116448 -0.6314639 0.3366855 -0.7082425 -0.5327879 0.0089306 0.2849210 -0.0624832 -0.1265879 10 P -0.3116448 0.6314639 0.3366855 0.7082425 -0.5327879 -0.0089306 0.2849210 0.0624832 -0.1265879 11 P -0.3116448 0.6314639 0.3366855 0.7082425 -0.5327879 -0.0089306 0.2849210 0.0624832 -0.1265879 12 P -1.0989464 -0.3441515 0.1963006 -0.0721581 -1.2237453 -0.3035562 0.0758064 -0.1288448 -1.2846932 13 P -0.3501691 -0.0000000 -0.6524732 -0.0000000 0.1541783 0.0000000 -0.4662866 0.0000000 0.2428337 14 P -1.0989464 0.3441515 0.1963006 0.0721581 -1.2237453 0.3035562 0.0758064 0.1288448 -1.2846932 15 P -0.3116448 -0.6314639 0.3366855 -0.7082425 -0.5327879 0.0089306 0.2849210 -0.0624832 -0.1265879 16 P -0.8558827 -0.0000000 0.1868897 -0.0000000 -1.0185132 0.0000000 0.1339971 0.0000000 -1.1821327 17 P -1.0989464 0.3441515 0.1963006 0.0721581 -1.2237453 0.3035562 0.0758064 0.1288448 -1.2846932 18 P 0.1388321 -0.0000000 0.0724109 -0.0000000 0.1544065 0.0000000 -0.1294592 0.0000000 -0.6490162 19 Cl -1.7488684 -0.0000000 0.0127723 -0.0000000 -1.5205693 0.0000000 0.0176781 0.0000000 -2.0061389 20 Cl -1.7488684 -0.0000000 0.0127723 -0.0000000 -1.5205693 0.0000000 0.0176781 0.0000000 -2.0061389 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000010 (yxy) -0.00000010 (yxy) -0.00000010 (yyx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 7 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.53, Number of G-points: 305, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.941 ( 0.000 0.000 0.000) 0.000 0.993 ( 0.000 0.000 0.000) 0.000 1.285 ( 0.000 0.000 0.000) 0.000 1.648 ( 0.000 0.000 0.000) 0.000 1.711 ( 0.000 0.000 0.000) 0.000 1.939 ( 0.000 0.000 0.000) 0.000 1.948 ( 0.000 0.000 0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.184 ( 0.000 0.000 0.000) 0.000 2.285 ( 0.000 0.000 0.000) 0.000 2.402 ( 0.000 0.000 0.000) 0.000 2.511 ( 0.000 0.000 0.000) 0.000 2.596 ( 0.000 0.000 0.000) 0.000 2.597 ( 0.000 0.000 0.000) 0.000 2.803 ( 0.000 0.000 0.000) 0.000 2.819 ( 0.000 0.000 0.000) 0.000 2.925 ( 0.000 0.000 0.000) 0.000 3.072 ( 0.000 0.000 0.000) 0.000 3.253 ( 0.000 0.000 0.000) 0.000 3.341 ( 0.000 0.000 0.000) 0.000 3.518 ( 0.000 0.000 0.000) 0.000 3.561 ( 0.000 0.000 0.000) 0.000 3.666 ( 0.000 0.000 0.000) 0.000 3.852 ( 0.000 0.000 0.000) 0.000 3.906 ( 0.000 0.000 0.000) 0.000 4.261 ( 0.000 0.000 0.000) 0.000 4.427 ( 0.000 0.000 0.000) 0.000 5.871 ( 0.000 0.000 0.000) 0.000 5.904 ( 0.000 0.000 0.000) 0.000 6.320 ( 0.000 0.000 0.000) 0.000 6.405 ( 0.000 0.000 0.000) 0.000 6.874 ( 0.000 0.000 0.000) 0.000 6.959 ( 0.000 0.000 0.000) 0.000 7.980 ( 0.000 0.000 0.000) 0.000 8.109 ( 0.000 0.000 0.000) 0.000 8.341 ( 0.000 0.000 0.000) 0.000 8.460 ( 0.000 0.000 0.000) 0.000 8.591 ( 0.000 0.000 0.000) 0.000 8.606 ( 0.000 0.000 0.000) 0.000 9.442 ( 0.000 0.000 0.000) 0.000 9.470 ( 0.000 0.000 0.000) 0.000 10.277 ( 0.000 0.000 0.000) 0.000 10.419 ( 0.000 0.000 0.000) 0.000 12.270 ( 0.000 0.000 0.000) 0.000 12.288 ( 0.000 0.000 0.000) 0.000 12.978 ( 0.000 0.000 0.000) 0.000 12.984 ( 0.000 0.000 0.000) 0.000 13.176 ( 0.000 0.000 0.000) 0.000 13.179 ( 0.000 0.000 0.000) 0.000 13.197 ( 0.000 0.000 0.000) 0.000 13.209 ( 0.000 0.000 0.000) 0.000 13.723 ( 0.000 0.000 0.000) 0.000 13.826 ( 0.000 0.000 0.000) 0.000 13.993 ( 0.000 0.000 0.000) 0.000 14.042 ( 0.000 0.000 0.000) 0.000 14.127 ( 0.000 0.000 0.000) 0.000 14.139 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( 15.493 0.000 -9.309) 18.075 0.518 ( 25.647 0.000 -2.121) 25.734 0.678 ( 31.597 0.000 5.023) 31.993 0.952 ( -1.801 0.000 0.294) 1.825 1.033 ( 6.560 0.000 1.337) 6.695 1.319 ( 3.109 0.000 1.440) 3.426 1.677 ( 2.893 0.000 -1.767) 3.390 1.690 ( -1.890 0.000 0.916) 2.100 1.934 ( 1.550 0.000 -3.947) 4.241 1.968 ( -8.225 0.000 -0.781) 8.262 1.997 ( 2.768 0.000 2.429) 3.682 2.179 ( -0.538 0.000 -0.746) 0.920 2.291 ( -0.395 0.000 1.216) 1.279 2.382 ( -2.027 0.000 0.393) 2.065 2.466 ( -4.151 0.000 2.250) 4.722 2.560 ( -3.596 0.000 -0.505) 3.632 2.569 ( -3.224 0.000 -0.273) 3.236 2.782 ( -3.650 0.000 0.481) 3.682 2.799 ( -3.088 0.000 0.153) 3.092 2.936 ( 3.433 0.000 2.235) 4.097 3.082 ( -0.615 0.000 2.913) 2.977 3.383 ( 4.774 0.000 -8.764) 9.980 3.519 ( 0.156 0.000 -0.324) 0.360 3.554 ( -3.540 0.000 18.095) 18.438 3.567 ( 0.441 0.000 0.314) 0.541 3.768 ( -4.913 0.000 -3.155) 5.839 3.862 ( -0.998 0.000 -4.198) 4.315 4.085 ( 1.124 0.000 16.144) 16.183 4.265 ( 0.742 0.000 -2.854) 2.949 4.511 ( 1.220 0.000 -18.024) 18.065 5.870 ( -0.126 0.000 -0.075) 0.147 5.897 ( -0.640 0.000 -0.014) 0.640 6.329 ( 0.811 0.000 -0.240) 0.845 6.407 ( 0.118 0.000 0.300) 0.323 6.964 ( 0.297 0.000 1.074) 1.114 7.001 ( 0.417 0.000 -8.054) 8.064 7.966 ( -1.383 0.000 -0.030) 1.383 8.095 ( -1.378 0.000 0.126) 1.383 8.358 ( 1.636 0.000 0.097) 1.639 8.474 ( 1.290 0.000 -0.106) 1.294 8.576 ( -1.541 0.000 0.166) 1.550 8.597 ( -0.958 0.000 -0.281) 0.998 9.450 ( 0.646 0.000 -0.358) 0.739 9.483 ( 1.186 0.000 0.487) 1.282 10.277 ( 0.012 0.000 -0.011) 0.016 10.419 ( 0.025 0.000 0.013) 0.028 12.267 ( -0.262 0.000 -0.272) 0.378 12.285 ( -0.348 0.000 0.276) 0.444 12.987 ( 0.877 0.000 -0.001) 0.877 12.998 ( 1.221 0.000 -0.020) 1.221 13.175 ( 0.007 0.000 -0.560) 0.560 13.182 ( 0.217 0.000 0.587) 0.626 13.203 ( -0.141 0.000 -1.011) 1.021 13.224 ( 0.680 0.000 -0.613) 0.916 13.770 ( -0.020 0.000 2.020) 2.020 13.826 ( 0.005 0.000 -0.138) 0.138 13.995 ( 0.205 0.000 -0.186) 0.276 14.035 ( -0.657 0.000 0.142) 0.672 14.127 ( -0.013 0.000 0.048) 0.050 14.136 ( -0.285 0.000 -0.075) 0.295 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 8.549 0.000 -7.119) 11.125 0.896 ( -3.301 0.000 0.205) 3.307 0.993 ( 21.141 0.000 1.728) 21.212 1.210 ( 9.560 0.000 -0.104) 9.560 1.213 ( 19.283 0.000 1.465) 19.339 1.394 ( 3.197 0.000 2.772) 4.231 1.672 ( 1.142 0.000 2.299) 2.567 1.706 ( 0.156 0.000 -13.300) 13.301 1.905 ( 5.347 0.000 11.416) 12.606 1.983 ( 3.727 0.000 -4.101) 5.542 2.054 ( 2.509 0.000 1.336) 2.843 2.154 ( -1.700 0.000 -2.547) 3.062 2.246 ( -4.684 0.000 3.098) 5.616 2.327 ( -3.553 0.000 0.702) 3.621 2.382 ( -4.541 0.000 1.104) 4.673 2.460 ( -6.000 0.000 -0.772) 6.050 2.482 ( -4.818 0.000 0.919) 4.905 2.678 ( -7.079 0.000 -2.283) 7.438 2.686 ( -5.676 0.000 0.822) 5.736 3.041 ( -1.927 0.000 -0.345) 1.958 3.080 ( 6.596 0.000 8.208) 10.529 3.457 ( -1.435 0.000 -0.617) 1.562 3.506 ( 1.207 0.000 -3.017) 3.250 3.525 ( 0.535 0.000 -0.487) 0.723 3.576 ( 0.361 0.000 0.454) 0.580 3.668 ( -4.257 0.000 -1.071) 4.390 3.819 ( -2.142 0.000 -1.490) 2.609 4.125 ( 0.491 0.000 5.378) 5.400 4.287 ( 1.916 0.000 -1.483) 2.423 4.502 ( -0.039 0.000 -5.083) 5.083 5.865 ( -0.312 0.000 -0.083) 0.323 5.882 ( -0.796 0.000 -0.023) 0.796 6.349 ( 1.177 0.000 -0.408) 1.245 6.409 ( 0.021 0.000 0.478) 0.478 6.972 ( 0.166 0.000 1.633) 1.641 6.994 ( 0.024 0.000 -3.342) 3.342 7.928 ( -2.239 0.000 -0.053) 2.240 8.058 ( -2.125 0.000 0.145) 2.130 8.400 ( 2.320 0.000 0.133) 2.324 8.506 ( 1.827 0.000 -0.146) 1.833 8.541 ( -1.725 0.000 0.090) 1.727 8.568 ( -1.804 0.000 -0.291) 1.827 9.465 ( 0.921 0.000 -0.466) 1.033 9.516 ( 1.865 0.000 0.672) 1.982 10.278 ( 0.016 0.000 -0.015) 0.022 10.420 ( 0.029 0.000 0.018) 0.034 12.260 ( -0.294 0.000 -0.550) 0.624 12.276 ( -0.631 0.000 0.525) 0.821 13.009 ( 1.266 0.000 0.008) 1.266 13.026 ( 1.464 0.000 -0.049) 1.465 13.174 ( 0.038 0.000 -0.454) 0.455 13.189 ( 0.280 0.000 0.495) 0.569 13.202 ( 0.202 0.000 -0.366) 0.418 13.236 ( 0.553 0.000 -0.041) 0.555 13.774 ( 0.214 0.000 0.692) 0.724 13.826 ( -0.040 0.000 -0.143) 0.149 14.000 ( 0.250 0.000 -0.327) 0.412 14.020 ( -0.818 0.000 0.310) 0.874 14.125 ( -0.238 0.000 -0.267) 0.357 14.130 ( -0.182 0.000 0.225) 0.289 ======================= Grid point 3 (4/72) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 3.088 0.000 -3.594) 4.738 0.835 ( -2.527 0.000 0.183) 2.534 1.280 ( 5.643 0.000 4.589) 7.273 1.356 ( 4.369 0.000 -3.143) 5.382 1.435 ( 0.855 0.000 3.479) 3.582 1.472 ( 9.621 0.000 -2.603) 9.967 1.747 ( 7.301 0.000 -6.849) 10.011 1.781 ( 8.575 0.000 3.818) 9.386 2.042 ( 1.944 0.000 -2.170) 2.913 2.089 ( 0.837 0.000 4.462) 4.540 2.104 ( 2.530 0.000 -1.018) 2.727 2.124 ( -3.982 0.000 1.254) 4.175 2.167 ( 3.840 0.000 1.245) 4.036 2.237 ( -5.802 0.000 -0.821) 5.860 2.268 ( -4.956 0.000 -1.044) 5.065 2.346 ( -4.205 0.000 0.538) 4.239 2.418 ( -1.689 0.000 1.684) 2.385 2.577 ( -4.934 0.000 0.823) 5.002 2.579 ( -0.478 0.000 -2.532) 2.577 2.965 ( -4.291 0.000 2.973) 5.220 3.198 ( -1.128 0.000 2.072) 2.359 3.360 ( -1.350 0.000 5.159) 5.333 3.537 ( 0.684 0.000 -0.478) 0.834 3.567 ( 1.444 0.000 -6.502) 6.660 3.581 ( -0.012 0.000 0.441) 0.441 3.601 ( -1.340 0.000 -2.567) 2.896 3.792 ( -0.178 0.000 -0.259) 0.314 4.129 ( -0.409 0.000 1.244) 1.309 4.325 ( 1.571 0.000 0.432) 1.629 4.491 ( -0.363 0.000 -1.807) 1.843 5.859 ( -0.297 0.000 -0.010) 0.297 5.868 ( -0.508 0.000 -0.053) 0.511 6.370 ( 0.988 0.000 -0.421) 1.074 6.408 ( -0.213 0.000 0.461) 0.508 6.976 ( -0.000 0.000 1.516) 1.516 6.990 ( 0.036 0.000 -1.792) 1.792 7.886 ( -1.786 0.000 -0.061) 1.787 8.018 ( -1.673 0.000 0.082) 1.675 8.442 ( 1.644 0.000 0.092) 1.646 8.514 ( -0.860 0.000 0.016) 0.860 8.532 ( -1.576 0.000 -0.137) 1.582 8.539 ( 1.292 0.000 -0.100) 1.296 9.481 ( 0.666 0.000 -0.339) 0.748 9.551 ( 1.420 0.000 0.473) 1.497 10.278 ( 0.011 0.000 -0.011) 0.016 10.420 ( 0.016 0.000 0.012) 0.020 12.254 ( -0.089 0.000 -0.773) 0.778 12.264 ( -0.613 0.000 0.752) 0.970 13.032 ( 0.941 0.000 0.001) 0.941 13.050 ( 0.785 0.000 -0.049) 0.786 13.174 ( 0.031 0.000 -0.245) 0.247 13.194 ( 0.195 0.000 0.278) 0.339 13.208 ( 0.322 0.000 -0.054) 0.326 13.245 ( 0.352 0.000 -0.007) 0.352 13.780 ( 0.219 0.000 0.231) 0.318 13.824 ( -0.099 0.000 -0.070) 0.121 14.000 ( -0.215 0.000 -0.374) 0.431 14.010 ( -0.112 0.000 0.357) 0.374 14.118 ( -0.281 0.000 -0.237) 0.368 14.129 ( -0.013 0.000 0.204) 0.205 ======================= Grid point 4 (5/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 0.000 0.000 -0.000) 0.000 0.808 ( 0.000 0.000 -0.000) 0.000 1.330 ( 0.000 0.000 -0.000) 0.000 1.385 ( 0.000 0.000 0.000) 0.000 1.452 ( 0.000 0.000 -0.000) 0.000 1.553 ( 0.000 0.000 0.000) 0.000 1.932 ( 0.000 0.000 -0.000) 0.000 1.941 ( 0.000 0.000 0.000) 0.000 1.979 ( 0.000 0.000 0.000) 0.000 2.030 ( 0.000 0.000 0.000) 0.000 2.093 ( -0.000 0.000 -0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.133 ( 0.000 0.000 -0.000) 0.000 2.148 ( 0.000 0.000 -0.000) 0.000 2.300 ( 0.000 0.000 0.000) 0.000 2.310 ( 0.000 0.000 0.000) 0.000 2.405 ( 0.000 0.000 -0.000) 0.000 2.521 ( 0.000 0.000 0.000) 0.000 2.630 ( 0.000 0.000 0.000) 0.000 2.914 ( 0.000 0.000 0.000) 0.000 3.115 ( 0.000 0.000 0.000) 0.000 3.408 ( 0.000 0.000 -0.000) 0.000 3.536 ( 0.000 0.000 0.000) 0.000 3.545 ( 0.000 0.000 -0.000) 0.000 3.580 ( 0.000 0.000 -0.000) 0.000 3.607 ( 0.000 0.000 -0.000) 0.000 3.796 ( 0.000 0.000 0.000) 0.000 4.124 ( 0.000 0.000 0.000) 0.000 4.342 ( 0.000 0.000 -0.000) 0.000 4.485 ( 0.000 0.000 0.000) 0.000 5.856 ( 0.000 0.000 -0.000) 0.000 5.863 ( 0.000 0.000 -0.000) 0.000 6.382 ( 0.000 0.000 -0.000) 0.000 6.405 ( 0.000 0.000 -0.000) 0.000 6.978 ( 0.000 0.000 -0.000) 0.000 6.989 ( 0.000 0.000 0.000) 0.000 7.866 ( 0.000 0.000 -0.000) 0.000 8.001 ( 0.000 0.000 -0.000) 0.000 8.459 ( 0.000 0.000 0.000) 0.000 8.510 ( -0.000 0.000 -0.000) 0.000 8.511 ( 0.000 0.000 -0.000) 0.000 8.552 ( 0.000 0.000 0.000) 0.000 9.488 ( 0.000 0.000 0.000) 0.000 9.567 ( 0.000 0.000 -0.000) 0.000 10.278 ( 0.000 0.000 -0.000) 0.000 10.421 ( 0.000 0.000 0.000) 0.000 12.254 ( -0.000 0.000 0.000) 0.000 12.257 ( 0.000 0.000 -0.000) 0.000 13.043 ( 0.000 0.000 0.000) 0.000 13.057 ( 0.000 0.000 -0.000) 0.000 13.175 ( 0.000 0.000 0.000) 0.000 13.197 ( 0.000 0.000 -0.000) 0.000 13.212 ( 0.000 0.000 -0.000) 0.000 13.249 ( 0.000 0.000 -0.000) 0.000 13.783 ( 0.000 0.000 0.000) 0.000 13.823 ( 0.000 0.000 0.000) 0.000 13.996 ( 0.000 0.000 0.000) 0.000 14.010 ( 0.000 0.000 0.000) 0.000 14.115 ( 0.000 0.000 0.000) 0.000 14.130 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 9 (6/72) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.232 ( 0.000 13.803 0.000) 13.803 0.452 ( 0.000 21.992 0.000) 21.992 0.734 ( 0.000 29.716 0.000) 29.716 1.041 ( 0.000 8.153 0.000) 8.153 1.470 ( 0.000 6.074 0.000) 6.074 1.484 ( 0.000 15.117 0.000) 15.117 1.658 ( 0.000 2.202 0.000) 2.202 1.833 ( 0.000 3.219 0.000) 3.219 1.917 ( 0.000 -1.335 0.000) 1.335 1.985 ( 0.000 3.267 0.000) 3.267 2.077 ( 0.000 1.185 0.000) 1.185 2.215 ( 0.000 2.376 0.000) 2.376 2.298 ( 0.000 1.176 0.000) 1.176 2.435 ( 0.000 3.089 0.000) 3.089 2.444 ( 0.000 -5.798 0.000) 5.798 2.598 ( 0.000 0.131 0.000) 0.131 2.795 ( 0.000 -0.706 0.000) 0.706 2.800 ( 0.000 -1.447 0.000) 1.447 2.909 ( 0.000 -1.387 0.000) 1.387 3.051 ( 0.000 -1.930 0.000) 1.930 3.121 ( 0.000 2.326 0.000) 2.326 3.223 ( 0.000 -2.722 0.000) 2.722 3.358 ( 0.000 1.444 0.000) 1.444 3.602 ( 0.000 7.232 0.000) 7.232 3.656 ( 0.000 -0.849 0.000) 0.849 3.815 ( 0.000 2.294 0.000) 2.294 3.839 ( 0.000 0.400 0.000) 0.400 3.888 ( 0.000 -1.632 0.000) 1.632 4.262 ( 0.000 0.168 0.000) 0.168 4.405 ( 0.000 -1.848 0.000) 1.848 5.911 ( 0.000 1.607 0.000) 1.607 5.922 ( 0.000 1.563 0.000) 1.563 6.381 ( 0.000 2.987 0.000) 2.987 6.437 ( 0.000 2.877 0.000) 2.877 6.828 ( 0.000 -4.190 0.000) 4.190 6.906 ( 0.000 -4.676 0.000) 4.676 7.964 ( 0.000 -1.427 0.000) 1.427 8.082 ( 0.000 -2.388 0.000) 2.388 8.381 ( 0.000 2.953 0.000) 2.953 8.471 ( 0.000 0.911 0.000) 0.911 8.590 ( 0.000 -0.064 0.000) 0.064 8.597 ( 0.000 -0.783 0.000) 0.783 9.425 ( 0.000 -1.602 0.000) 1.602 9.449 ( 0.000 -1.876 0.000) 1.876 10.291 ( 0.000 1.250 0.000) 1.250 10.457 ( 0.000 -0.540 0.000) 0.540 12.253 ( 0.000 -1.432 0.000) 1.432 12.270 ( 0.000 -1.598 0.000) 1.598 12.975 ( 0.000 -0.276 0.000) 0.276 12.981 ( 0.000 -0.343 0.000) 0.343 13.154 ( 0.000 -1.541 0.000) 1.541 13.167 ( 0.000 -1.712 0.000) 1.712 13.230 ( 0.000 2.233 0.000) 2.233 13.242 ( 0.000 2.096 0.000) 2.096 13.704 ( 0.000 -1.710 0.000) 1.710 13.785 ( 0.000 -3.463 0.000) 3.463 13.972 ( 0.000 -1.408 0.000) 1.408 14.021 ( 0.000 -1.460 0.000) 1.460 14.167 ( 0.000 2.102 0.000) 2.102 14.188 ( 0.000 2.178 0.000) 2.178 ======================= Grid point 10 (7/72) ======================= q-point: ( 0.12 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 9.951 10.468 -2.727) 14.698 0.604 ( 18.553 6.116 11.605) 22.722 0.863 ( 10.540 13.365 -10.288) 19.889 1.200 ( 12.136 16.522 2.292) 20.628 1.319 ( -8.205 15.673 -0.175) 17.692 1.512 ( 2.446 13.985 1.001) 14.232 1.687 ( 2.797 2.631 -1.662) 4.184 1.793 ( -4.169 6.111 2.704) 7.876 1.881 ( 1.549 -2.854 -2.985) 4.411 1.998 ( -5.043 1.393 -2.610) 5.847 2.038 ( 2.293 4.701 1.175) 5.361 2.198 ( -2.514 1.360 0.665) 2.935 2.270 ( -2.076 0.391 0.315) 2.136 2.376 ( -4.342 -2.395 0.671) 5.004 2.440 ( -1.469 -0.341 1.673) 2.253 2.570 ( -3.031 0.352 1.820) 3.553 2.715 ( -7.808 2.385 0.065) 8.165 2.787 ( -1.532 1.526 -0.613) 2.247 2.825 ( -3.815 2.851 -0.821) 4.833 2.967 ( -0.120 3.948 -0.021) 3.950 3.056 ( -0.540 -2.233 2.208) 3.186 3.384 ( 2.737 -0.152 -6.225) 6.802 3.439 ( 3.010 -7.743 10.531) 13.413 3.611 ( 1.028 7.652 -0.615) 7.745 3.658 ( 0.414 3.432 1.409) 3.733 3.731 ( -5.290 0.258 -2.228) 5.746 3.841 ( -0.232 -1.782 -3.724) 4.135 3.988 ( 5.588 -4.578 6.523) 9.733 4.262 ( 0.378 0.012 -2.304) 2.335 4.432 ( 1.886 -3.874 -5.170) 6.730 5.898 ( -0.704 1.946 0.073) 2.071 5.920 ( -0.512 1.724 -0.292) 1.822 6.374 ( -0.000 3.504 -0.337) 3.521 6.438 ( 0.052 2.814 0.346) 2.836 6.882 ( 3.073 -7.209 -2.881) 8.349 6.910 ( 0.313 -4.767 0.629) 4.819 7.949 ( -1.424 -1.451 0.032) 2.033 8.068 ( -1.400 -2.409 0.130) 2.789 8.394 ( 1.344 2.990 0.045) 3.279 8.477 ( 0.293 0.140 0.050) 0.329 8.579 ( -1.040 -0.069 -0.120) 1.050 8.591 ( -0.468 -0.179 0.041) 0.503 9.430 ( 0.560 -1.725 -0.390) 1.855 9.462 ( 1.144 -1.911 0.473) 2.277 10.292 ( 0.074 1.272 -0.137) 1.282 10.438 ( -1.078 0.497 0.017) 1.187 12.250 ( -0.261 -1.427 -0.248) 1.472 12.267 ( -0.340 -1.599 0.235) 1.652 12.984 ( 0.864 -0.284 -0.014) 0.909 12.994 ( 1.176 -0.388 -0.003) 1.238 13.154 ( 0.124 -1.597 0.044) 1.602 13.171 ( 0.282 -1.109 -0.434) 1.224 13.235 ( 0.418 1.679 -0.067) 1.731 13.241 ( -0.027 2.337 -0.143) 2.342 13.721 ( 0.913 -2.948 0.827) 3.195 13.785 ( -0.015 -3.458 0.043) 3.458 13.974 ( 0.143 -1.459 -0.241) 1.485 14.012 ( -0.745 -1.420 0.124) 1.608 14.164 ( -0.282 2.087 0.060) 2.107 14.177 ( -0.685 2.776 -0.072) 2.860 ======================= Grid point 11 (8/72) ======================= q-point: ( 0.25 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 7.428 6.227 -5.388) 11.090 0.975 ( 10.942 -2.231 7.373) 13.382 1.084 ( 7.778 10.098 -0.226) 12.748 1.173 ( 6.766 9.320 -3.751) 12.112 1.506 ( 10.083 13.391 -0.125) 16.763 1.578 ( 3.471 13.314 2.312) 13.952 1.688 ( -0.327 1.835 -3.076) 3.597 1.779 ( -1.949 8.680 -8.019) 11.977 1.928 ( 7.677 1.444 8.738) 11.721 1.979 ( 3.529 -1.128 0.459) 3.733 2.086 ( 1.555 2.954 0.053) 3.338 2.129 ( -3.268 -0.535 -2.082) 3.911 2.202 ( -4.743 -0.170 1.263) 4.912 2.292 ( -3.756 -2.645 1.300) 4.775 2.397 ( -3.445 0.971 0.872) 3.684 2.489 ( -5.033 0.462 1.773) 5.356 2.548 ( -8.599 1.847 -0.394) 8.804 2.712 ( -5.000 5.940 -0.922) 7.818 2.748 ( -4.281 3.966 -0.590) 5.866 3.012 ( -1.938 -2.520 -0.924) 3.310 3.065 ( 5.674 -1.204 7.102) 9.170 3.384 ( -3.318 -5.403 1.738) 6.575 3.478 ( 2.468 -1.312 -4.957) 5.690 3.627 ( -4.413 -0.582 -0.161) 4.455 3.640 ( 1.460 7.789 -1.635) 8.092 3.674 ( 0.929 5.595 0.705) 5.715 3.820 ( -0.742 0.535 -1.613) 1.855 4.081 ( 2.427 -3.756 4.102) 6.068 4.277 ( 1.631 -0.629 -1.936) 2.608 4.446 ( 0.314 -4.089 -2.628) 4.871 5.886 ( -0.577 1.721 0.068) 1.816 5.904 ( -0.890 1.805 -0.213) 2.023 6.383 ( 0.874 3.041 -0.578) 3.217 6.439 ( -0.091 2.650 0.599) 2.719 6.911 ( 0.434 -5.779 0.670) 5.834 6.922 ( 0.844 -5.502 -1.596) 5.791 7.910 ( -2.323 -1.543 -0.010) 2.788 8.031 ( -2.170 -2.479 0.134) 3.297 8.430 ( 2.040 2.617 0.148) 3.321 8.473 ( -0.703 -1.752 -0.041) 1.888 8.550 ( -1.712 -0.695 -0.594) 1.941 8.589 ( 0.364 2.051 0.355) 2.113 9.444 ( 0.846 -1.891 -0.495) 2.130 9.493 ( 1.778 -2.041 0.653) 2.785 10.293 ( 0.016 1.321 -0.093) 1.325 10.425 ( -0.348 0.234 0.051) 0.422 12.244 ( -0.305 -1.430 -0.498) 1.544 12.258 ( -0.609 -1.582 0.473) 1.760 13.006 ( 1.243 -0.315 -0.009) 1.282 13.021 ( 1.407 -0.476 -0.041) 1.486 13.159 ( 0.388 -1.537 0.107) 1.589 13.175 ( 0.260 -0.466 -0.358) 0.643 13.242 ( 0.155 2.448 0.030) 2.453 13.244 ( 0.457 1.232 0.012) 1.314 13.735 ( 0.418 -3.162 0.426) 3.218 13.785 ( -0.036 -3.474 0.022) 3.475 13.976 ( 0.141 -1.590 -0.346) 1.634 13.996 ( -0.853 -1.516 0.268) 1.760 14.157 ( -0.435 2.081 -0.026) 2.126 14.167 ( -0.362 2.565 -0.007) 2.591 ======================= Grid point 12 (9/72) ======================= q-point: ( 0.38 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( 4.915 6.612 -2.283) 8.549 0.949 ( -5.041 9.776 0.667) 11.019 1.264 ( 6.635 -0.203 3.759) 7.628 1.441 ( 12.109 4.596 -3.589) 13.440 1.614 ( 1.611 12.682 0.162) 12.785 1.650 ( 2.451 13.551 0.193) 13.772 1.726 ( 3.743 -1.724 0.200) 4.125 1.774 ( 7.215 1.869 -2.967) 8.022 2.002 ( -2.976 -6.417 3.467) 7.878 2.031 ( -1.094 0.285 -0.325) 1.177 2.059 ( -2.772 -1.492 0.688) 3.222 2.143 ( 1.156 1.211 -0.800) 1.855 2.198 ( 2.464 2.966 0.781) 3.934 2.240 ( -0.956 -0.005 -1.773) 2.015 2.290 ( -7.012 -0.033 -0.268) 7.017 2.388 ( -2.187 2.659 -0.897) 3.557 2.431 ( -2.437 1.854 3.997) 5.035 2.633 ( -1.014 5.008 -1.957) 5.471 2.672 ( -3.001 6.934 0.117) 7.556 2.939 ( -4.281 -2.288 2.757) 5.582 3.167 ( -0.663 -2.617 0.684) 2.784 3.326 ( 0.476 -2.946 4.629) 5.508 3.509 ( 0.891 -1.049 -4.082) 4.308 3.556 ( -2.097 -1.111 -0.407) 2.407 3.641 ( -1.008 4.654 -0.937) 4.853 3.705 ( 1.625 8.027 -1.267) 8.288 3.823 ( 1.154 3.495 -0.780) 3.763 4.107 ( 0.165 -2.089 1.272) 2.451 4.312 ( 1.671 -1.054 0.098) 1.978 4.441 ( -0.324 -4.126 -1.356) 4.355 5.876 ( -0.378 1.558 0.078) 1.605 5.888 ( -0.626 1.657 -0.137) 1.777 6.401 ( 0.895 2.742 -0.614) 2.949 6.436 ( -0.327 2.442 0.631) 2.543 6.917 ( 0.106 -5.214 1.292) 5.372 6.931 ( 0.327 -5.267 -1.438) 5.469 7.866 ( -1.871 -1.691 -0.036) 2.522 7.990 ( -1.722 -2.582 0.071) 3.105 8.457 ( -0.734 -2.884 0.008) 2.976 8.466 ( 1.246 1.847 0.102) 2.230 8.517 ( -1.205 -0.566 -0.374) 1.383 8.603 ( 0.737 2.935 0.156) 3.030 9.459 ( 0.630 -1.984 -0.346) 2.111 9.527 ( 1.346 -2.203 0.460) 2.622 10.293 ( -0.002 1.315 -0.039) 1.316 10.421 ( -0.095 -0.021 0.028) 0.101 12.238 ( -0.114 -1.453 -0.690) 1.613 12.247 ( -0.577 -1.540 0.671) 1.777 13.028 ( 0.927 -0.351 -0.009) 0.992 13.043 ( 0.739 -0.550 -0.048) 0.923 13.168 ( 0.397 -1.386 0.151) 1.449 13.179 ( 0.182 -0.102 -0.241) 0.319 13.246 ( 0.169 2.432 0.070) 2.439 13.252 ( 0.295 1.053 0.024) 1.094 13.742 ( 0.236 -3.201 0.150) 3.213 13.784 ( -0.076 -3.486 0.004) 3.487 13.975 ( -0.267 -1.665 -0.287) 1.710 13.985 ( -0.195 -1.693 0.247) 1.722 14.149 ( -0.321 2.095 -0.084) 2.121 14.162 ( -0.146 2.219 0.057) 2.225 ======================= Grid point 13 (10/72) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( -0.000 10.680 0.000) 10.680 0.877 ( 0.000 5.999 -0.000) 5.999 1.331 ( 0.000 1.243 -0.000) 1.243 1.551 ( 0.000 8.227 -0.000) 8.227 1.634 ( 0.000 9.581 0.000) 9.581 1.649 ( -0.000 14.125 -0.000) 14.125 1.860 ( 0.000 -7.581 -0.000) 7.581 1.871 ( -0.000 -4.755 0.000) 4.755 1.975 ( 0.000 -0.073 -0.000) 0.073 2.002 ( -0.000 3.840 0.000) 3.840 2.007 ( 0.000 -5.292 0.000) 5.292 2.151 ( 0.000 0.003 0.000) 0.003 2.172 ( -0.000 2.617 0.000) 2.617 2.175 ( 0.000 1.307 -0.000) 1.307 2.220 ( 0.000 -2.559 -0.000) 2.559 2.380 ( 0.000 -2.390 0.000) 2.390 2.447 ( 0.000 8.757 -0.000) 8.757 2.640 ( 0.000 8.651 0.000) 8.651 2.661 ( 0.000 2.358 -0.000) 2.358 2.886 ( -0.000 -2.454 0.000) 2.454 3.112 ( 0.000 -0.284 0.000) 0.284 3.373 ( 0.000 -3.462 -0.000) 3.462 3.494 ( 0.000 -1.557 -0.000) 1.557 3.551 ( 0.000 -0.140 0.000) 0.140 3.622 ( 0.000 4.383 0.000) 4.383 3.720 ( 0.000 8.008 -0.000) 8.008 3.839 ( 0.000 4.448 0.000) 4.448 4.108 ( 0.000 -1.615 0.000) 1.615 4.330 ( 0.000 -0.969 -0.000) 0.969 4.435 ( 0.000 -4.265 0.000) 4.265 5.872 ( 0.000 1.521 -0.000) 1.521 5.881 ( 0.000 1.569 0.000) 1.569 6.411 ( 0.000 2.721 -0.000) 2.721 6.431 ( 0.000 2.277 -0.000) 2.277 6.920 ( 0.000 -5.113 -0.000) 5.113 6.932 ( 0.000 -5.114 0.000) 5.114 7.845 ( 0.000 -1.773 0.000) 1.773 7.971 ( 0.000 -2.637 -0.000) 2.637 8.449 ( 0.000 -3.208 0.000) 3.208 8.476 ( 0.000 0.580 -0.000) 0.580 8.507 ( 0.000 0.543 -0.000) 0.543 8.611 ( 0.000 3.030 0.000) 3.030 9.465 ( 0.000 -2.011 0.000) 2.011 9.542 ( 0.000 -2.277 -0.000) 2.277 10.293 ( 0.000 1.305 -0.000) 1.305 10.420 ( 0.000 -0.091 0.000) 0.091 12.237 ( -0.000 -1.487 0.000) 1.487 12.240 ( 0.000 -1.498 -0.000) 1.498 13.039 ( 0.000 -0.360 0.000) 0.360 13.050 ( -0.000 -0.582 -0.000) 0.582 13.173 ( 0.000 -1.347 -0.000) 1.347 13.181 ( 0.000 0.072 0.000) 0.072 13.248 ( 0.000 2.406 -0.000) 2.406 13.255 ( 0.000 0.991 -0.000) 0.991 13.745 ( 0.000 -3.223 0.000) 3.223 13.783 ( 0.000 -3.484 0.000) 3.484 13.971 ( 0.000 -1.686 -0.000) 1.686 13.984 ( 0.000 -1.789 0.000) 1.789 14.145 ( 0.000 2.084 0.000) 2.084 14.160 ( 0.000 2.100 -0.000) 2.100 ======================= Grid point 18 (11/72) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 0.000 16.400 0.000) 16.400 0.922 ( 0.000 22.200 0.000) 22.200 1.149 ( 0.000 8.409 0.000) 8.409 1.236 ( 0.000 9.866 0.000) 9.866 1.629 ( 0.000 7.616 0.000) 7.616 1.697 ( 0.000 -1.310 0.000) 1.310 1.754 ( 0.000 8.395 0.000) 8.395 1.800 ( 0.000 0.304 0.000) 0.304 1.992 ( 0.000 2.772 0.000) 2.772 2.008 ( 0.000 -0.724 0.000) 0.724 2.163 ( 0.000 5.181 0.000) 5.181 2.221 ( 0.000 -8.319 0.000) 8.319 2.352 ( 0.000 9.509 0.000) 9.509 2.389 ( 0.000 3.672 0.000) 3.672 2.529 ( 0.000 5.405 0.000) 5.405 2.593 ( 0.000 -0.909 0.000) 0.909 2.779 ( 0.000 -0.410 0.000) 0.410 2.784 ( 0.000 0.125 0.000) 0.125 2.865 ( 0.000 -2.898 0.000) 2.898 3.011 ( 0.000 -0.654 0.000) 0.654 3.137 ( 0.000 -5.520 0.000) 5.520 3.175 ( 0.000 2.237 0.000) 2.237 3.391 ( 0.000 1.672 0.000) 1.672 3.619 ( 0.000 -2.419 0.000) 2.419 3.776 ( 0.000 5.057 0.000) 5.057 3.785 ( 0.000 -2.110 0.000) 2.110 3.861 ( 0.000 2.089 0.000) 2.089 3.942 ( 0.000 5.895 0.000) 5.895 4.272 ( 0.000 0.834 0.000) 0.834 4.362 ( 0.000 -1.955 0.000) 1.955 5.952 ( 0.000 2.117 0.000) 2.117 5.961 ( 0.000 1.885 0.000) 1.885 6.456 ( 0.000 3.513 0.000) 3.513 6.512 ( 0.000 3.647 0.000) 3.647 6.718 ( 0.000 -5.516 0.000) 5.516 6.787 ( 0.000 -5.860 0.000) 5.860 7.931 ( 0.000 -1.339 0.000) 1.339 8.018 ( 0.000 -3.415 0.000) 3.415 8.457 ( 0.000 3.830 0.000) 3.830 8.493 ( 0.000 1.066 0.000) 1.066 8.577 ( 0.000 -0.982 0.000) 0.982 8.590 ( 0.000 0.142 0.000) 0.142 9.381 ( 0.000 -2.303 0.000) 2.303 9.398 ( 0.000 -2.753 0.000) 2.753 10.326 ( 0.000 1.969 0.000) 1.969 10.440 ( 0.000 -1.132 0.000) 1.132 12.218 ( 0.000 -1.677 0.000) 1.677 12.230 ( 0.000 -1.984 0.000) 1.984 12.968 ( 0.000 -0.320 0.000) 0.320 12.972 ( 0.000 -0.428 0.000) 0.428 13.121 ( 0.000 -1.443 0.000) 1.443 13.129 ( 0.000 -1.693 0.000) 1.693 13.280 ( 0.000 2.272 0.000) 2.272 13.288 ( 0.000 2.041 0.000) 2.041 13.661 ( 0.000 -2.073 0.000) 2.073 13.704 ( 0.000 -3.734 0.000) 3.734 13.950 ( 0.000 -0.545 0.000) 0.545 13.991 ( 0.000 -1.352 0.000) 1.352 14.210 ( 0.000 1.738 0.000) 1.738 14.227 ( 0.000 1.374 0.000) 1.374 ======================= Grid point 19 (12/72) ======================= q-point: ( 0.12 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 8.179 10.009 3.634) 13.427 0.855 ( -3.668 13.387 3.585) 14.336 1.112 ( 5.321 11.588 -6.910) 14.504 1.468 ( 9.158 6.279 -0.893) 11.140 1.587 ( -2.339 9.369 -1.545) 9.779 1.726 ( 1.500 2.412 -1.075) 3.037 1.737 ( 0.311 1.006 5.502) 5.602 1.849 ( 3.190 3.392 -6.684) 8.146 1.907 ( 0.811 4.454 1.466) 4.759 2.083 ( -1.570 3.456 2.908) 4.782 2.152 ( -2.941 -1.760 0.993) 3.568 2.176 ( 0.379 2.235 -0.898) 2.439 2.332 ( -2.259 1.773 2.403) 3.744 2.367 ( -1.124 9.894 0.482) 9.969 2.482 ( -4.074 3.655 -0.570) 5.503 2.567 ( -3.301 -1.147 4.046) 5.346 2.719 ( -5.669 0.305 -1.298) 5.823 2.801 ( 0.703 -0.530 -0.001) 0.880 2.846 ( -0.124 -0.051 -1.010) 1.019 3.001 ( -1.148 -1.991 -1.178) 2.583 3.072 ( -3.665 3.892 -0.798) 5.405 3.237 ( 1.533 -8.963 5.095) 10.423 3.414 ( 2.863 1.406 -4.453) 5.478 3.624 ( -0.648 -3.096 0.560) 3.212 3.787 ( 1.680 4.855 0.439) 5.156 3.792 ( -0.804 -1.792 -2.585) 3.246 3.848 ( 1.110 6.751 -0.520) 6.862 3.963 ( 1.472 2.976 2.571) 4.199 4.270 ( -0.007 0.813 -1.189) 1.440 4.367 ( 0.320 -2.489 -0.306) 2.528 5.944 ( -0.652 2.268 0.167) 2.365 5.958 ( -0.371 1.799 -0.277) 1.858 6.454 ( 0.006 3.639 -0.379) 3.659 6.511 ( -0.113 3.592 0.416) 3.617 6.736 ( 1.549 -6.427 -1.003) 6.686 6.789 ( 0.105 -5.973 0.625) 6.007 7.916 ( -1.483 -1.369 0.029) 2.019 8.003 ( -1.463 -3.449 0.082) 3.747 8.468 ( 0.988 3.552 0.124) 3.688 8.482 ( -1.218 0.363 -0.035) 1.272 8.564 ( -1.181 -0.837 -0.362) 1.492 8.599 ( 0.877 0.522 0.295) 1.062 9.384 ( 0.405 -2.340 -0.374) 2.404 9.409 ( 1.011 -2.843 0.417) 3.046 10.327 ( 0.076 1.934 -0.106) 1.939 10.433 ( -0.568 -0.812 0.050) 0.992 12.215 ( -0.265 -1.675 -0.173) 1.705 12.227 ( -0.328 -1.983 0.163) 2.017 12.977 ( 0.853 -0.310 -0.027) 0.908 12.984 ( 1.072 -0.495 0.003) 1.181 13.122 ( 0.193 -1.352 -0.005) 1.366 13.137 ( 0.637 -1.705 -0.088) 1.823 13.281 ( 0.146 2.276 -0.057) 2.281 13.290 ( 0.159 2.127 0.032) 2.133 13.663 ( 0.155 -2.419 0.172) 2.431 13.704 ( -0.055 -3.772 0.082) 3.773 13.950 ( -0.042 -0.672 -0.117) 0.683 13.983 ( -0.703 -1.298 0.067) 1.478 14.206 ( -0.370 1.684 0.080) 1.726 14.222 ( -0.498 1.441 -0.092) 1.527 ======================= Grid point 20 (13/72) ======================= q-point: ( 0.25 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 4.186 7.991 -1.420) 9.131 0.936 ( 10.664 -0.023 4.889) 11.731 1.290 ( 10.597 9.642 -1.596) 14.416 1.434 ( -5.244 12.157 -0.838) 13.266 1.613 ( 2.362 0.743 -2.529) 3.540 1.725 ( 0.231 3.037 -4.226) 5.209 1.782 ( 2.832 -1.891 2.526) 4.240 1.901 ( 1.372 1.384 -3.280) 3.816 1.937 ( -6.177 -0.787 3.275) 7.035 2.073 ( -1.674 -2.812 -3.041) 4.467 2.127 ( 10.290 13.101 4.081) 17.152 2.229 ( 1.928 7.553 0.396) 7.805 2.262 ( -4.526 3.302 3.238) 6.471 2.347 ( -1.123 11.326 -0.482) 11.392 2.396 ( -4.627 -0.216 -0.012) 4.632 2.476 ( -5.810 -1.683 4.427) 7.495 2.560 ( -8.188 1.047 -2.667) 8.675 2.807 ( -1.045 0.313 2.556) 2.779 2.846 ( -2.348 5.713 -1.240) 6.300 2.945 ( -2.856 -3.716 -1.806) 5.023 3.048 ( 2.249 0.152 2.878) 3.655 3.241 ( -0.975 -7.635 0.525) 7.715 3.465 ( 2.557 -0.111 -4.697) 5.349 3.582 ( -3.110 -2.448 1.127) 4.116 3.753 ( -1.722 1.694 -0.734) 2.524 3.841 ( 3.050 6.677 0.771) 7.381 3.901 ( 3.204 7.346 -1.685) 8.190 4.008 ( 2.390 -1.141 2.049) 3.349 4.272 ( 0.587 0.300 -1.420) 1.566 4.367 ( -0.313 -3.083 -0.260) 3.110 5.930 ( -0.703 2.321 0.192) 2.433 5.945 ( -0.845 1.883 -0.277) 2.082 6.458 ( 0.522 3.525 -0.688) 3.629 6.508 ( -0.357 3.442 0.721) 3.535 6.763 ( 1.216 -7.182 -0.886) 7.338 6.793 ( 0.131 -6.276 0.691) 6.315 7.875 ( -2.464 -1.455 0.016) 2.861 7.964 ( -2.313 -3.573 0.091) 4.257 8.447 ( -2.003 -0.609 -0.105) 2.096 8.486 ( 0.159 1.288 0.082) 1.300 8.539 ( -0.570 0.926 -0.349) 1.142 8.624 ( 1.343 1.058 0.294) 1.735 9.396 ( 0.739 -2.372 -0.448) 2.525 9.436 ( 1.540 -3.099 0.544) 3.503 10.328 ( 0.030 1.899 -0.107) 1.902 10.422 ( -0.448 -0.527 0.067) 0.695 12.208 ( -0.343 -1.692 -0.345) 1.761 12.218 ( -0.554 -1.958 0.330) 2.062 12.998 ( 1.207 -0.322 -0.032) 1.249 13.009 ( 1.307 -0.602 -0.024) 1.440 13.129 ( 0.522 -1.222 0.050) 1.330 13.151 ( 0.649 -1.555 -0.121) 1.690 13.286 ( 0.291 2.266 -0.038) 2.285 13.294 ( 0.245 2.255 0.078) 2.270 13.666 ( 0.116 -2.916 0.135) 2.921 13.702 ( -0.119 -3.867 0.081) 3.870 13.948 ( -0.093 -0.954 -0.198) 0.978 13.966 ( -0.908 -1.242 0.149) 1.546 14.197 ( -0.521 1.558 0.100) 1.646 14.210 ( -0.585 1.421 -0.128) 1.542 ======================= Grid point 21 (14/72) ======================= q-point: ( 0.38 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( 6.667 7.519 0.768) 10.078 1.136 ( 3.216 4.354 1.285) 5.564 1.311 ( 0.596 6.496 1.394) 6.670 1.522 ( 8.149 2.887 -3.640) 9.380 1.663 ( 0.698 -0.457 -2.107) 2.267 1.751 ( 4.819 -1.456 -2.904) 5.812 1.829 ( -3.078 -0.260 3.788) 4.888 1.847 ( 1.584 1.609 1.141) 2.530 1.875 ( -1.619 -2.144 1.794) 3.230 2.076 ( -0.260 -0.562 -1.669) 1.780 2.142 ( -2.902 6.116 -0.079) 6.770 2.223 ( -2.464 4.162 -0.534) 4.866 2.242 ( -4.313 3.391 -0.914) 5.562 2.295 ( -3.177 1.496 1.683) 3.894 2.328 ( -1.890 10.327 -0.354) 10.504 2.371 ( -5.482 0.476 -0.550) 5.530 2.535 ( 7.159 5.960 2.149) 9.560 2.739 ( -3.841 4.311 -1.106) 5.879 2.807 ( -0.477 4.737 0.735) 4.818 2.882 ( -4.156 -2.706 2.145) 5.403 3.108 ( 0.899 -2.486 -1.414) 2.998 3.239 ( 1.416 -5.271 2.518) 6.010 3.485 ( -0.463 -1.075 -0.821) 1.430 3.543 ( 0.335 -0.457 -1.600) 1.697 3.725 ( -1.106 3.293 -0.070) 3.475 3.893 ( 1.822 7.790 0.248) 8.004 3.956 ( 2.418 8.216 -1.174) 8.644 4.047 ( 1.049 -2.481 0.887) 2.836 4.290 ( 1.220 -0.822 -0.435) 1.534 4.354 ( -0.854 -3.438 -0.478) 3.575 5.919 ( -0.436 2.320 0.166) 2.367 5.928 ( -0.674 1.976 -0.193) 2.097 6.471 ( 0.810 3.306 -0.865) 3.512 6.499 ( -0.649 3.278 0.889) 3.458 6.780 ( 0.670 -7.079 -0.233) 7.115 6.795 ( -0.026 -6.740 0.230) 6.744 7.827 ( -2.038 -1.590 -0.007) 2.585 7.920 ( -1.868 -3.758 0.046) 4.197 8.411 ( -1.365 -1.281 -0.097) 1.874 8.468 ( -1.297 -1.599 -0.182) 2.067 8.549 ( 0.923 3.320 0.025) 3.446 8.648 ( 0.962 1.302 0.160) 1.627 9.409 ( 0.597 -2.353 -0.300) 2.446 9.466 ( 1.163 -3.368 0.382) 3.584 10.328 ( -0.011 1.883 -0.053) 1.884 10.416 ( -0.193 -0.497 0.039) 0.534 12.202 ( -0.187 -1.741 -0.465) 1.812 12.208 ( -0.491 -1.898 0.453) 2.012 13.020 ( 0.889 -0.362 -0.025) 0.960 13.030 ( 0.713 -0.639 -0.030) 0.958 13.140 ( 0.477 -1.145 0.075) 1.243 13.161 ( 0.423 -1.358 -0.096) 1.426 13.291 ( 0.231 2.263 -0.015) 2.275 13.299 ( 0.188 2.340 0.079) 2.348 13.669 ( 0.096 -3.223 0.065) 3.225 13.699 ( -0.129 -3.961 0.026) 3.963 13.945 ( -0.275 -1.142 -0.203) 1.192 13.952 ( -0.414 -1.303 0.175) 1.379 14.188 ( -0.378 1.456 0.047) 1.505 14.200 ( -0.352 1.268 -0.070) 1.318 ======================= Grid point 22 (15/72) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( -0.000 8.194 -0.000) 8.194 1.058 ( 0.000 11.343 0.000) 11.343 1.381 ( 0.000 2.756 -0.000) 2.756 1.599 ( 0.000 -2.638 -0.000) 2.638 1.685 ( 0.000 -6.660 -0.000) 6.660 1.764 ( -0.000 -4.202 0.000) 4.202 1.814 ( 0.000 5.131 0.000) 5.131 1.846 ( -0.000 1.412 0.000) 1.412 1.923 ( 0.000 -2.507 -0.000) 2.507 2.028 ( 0.000 1.648 0.000) 1.648 2.142 ( 0.000 -0.832 0.000) 0.832 2.173 ( -0.000 2.756 0.000) 2.756 2.186 ( 0.000 0.272 -0.000) 0.272 2.245 ( 0.000 15.723 -0.000) 15.723 2.310 ( 0.000 9.275 -0.000) 9.275 2.312 ( -0.000 -3.094 0.000) 3.094 2.634 ( 0.000 7.575 -0.000) 7.575 2.713 ( 0.000 2.901 0.000) 2.901 2.803 ( 0.000 5.378 0.000) 5.378 2.822 ( -0.000 -2.965 0.000) 2.965 3.100 ( 0.000 -0.892 0.000) 0.892 3.266 ( 0.000 -6.266 -0.000) 6.266 3.473 ( 0.000 -0.370 -0.000) 0.370 3.559 ( 0.000 0.038 0.000) 0.038 3.711 ( 0.000 4.144 0.000) 4.144 3.911 ( 0.000 8.312 -0.000) 8.312 3.981 ( 0.000 8.121 0.000) 8.121 4.057 ( 0.000 -2.432 0.000) 2.432 4.307 ( 0.000 -1.141 -0.000) 1.141 4.340 ( 0.000 -3.814 -0.000) 3.814 5.915 ( 0.000 2.320 -0.000) 2.320 5.921 ( 0.000 2.007 0.000) 2.007 6.486 ( -0.000 3.903 0.000) 3.903 6.486 ( 0.000 2.525 -0.000) 2.525 6.789 ( -0.000 -6.508 0.000) 6.508 6.793 ( 0.000 -7.387 -0.000) 7.387 7.805 ( 0.000 -1.671 0.000) 1.671 7.899 ( 0.000 -3.856 -0.000) 3.856 8.397 ( 0.000 -1.542 0.000) 1.542 8.453 ( 0.000 -1.920 -0.000) 1.920 8.560 ( 0.000 3.455 -0.000) 3.455 8.658 ( 0.000 1.361 0.000) 1.361 9.415 ( 0.000 -2.333 0.000) 2.333 9.479 ( 0.000 -3.481 -0.000) 3.481 10.328 ( 0.000 1.876 -0.000) 1.876 10.414 ( 0.000 -0.509 0.000) 0.509 12.200 ( -0.000 -1.791 0.000) 1.791 12.203 ( 0.000 -1.843 -0.000) 1.843 13.030 ( 0.000 -0.394 0.000) 0.394 13.036 ( -0.000 -0.620 -0.000) 0.620 13.146 ( 0.000 -1.134 -0.000) 1.134 13.166 ( 0.000 -1.275 0.000) 1.275 13.294 ( 0.000 2.267 0.000) 2.267 13.301 ( 0.000 2.368 -0.000) 2.368 13.670 ( 0.000 -3.329 0.000) 3.329 13.698 ( 0.000 -3.993 0.000) 3.993 13.940 ( 0.000 -1.145 -0.000) 1.145 13.949 ( 0.000 -1.407 0.000) 1.407 14.184 ( 0.000 1.421 0.000) 1.421 14.197 ( 0.000 1.184 -0.000) 1.184 ======================= Grid point 27 (16/72) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 0.000 14.306 0.000) 14.306 1.133 ( 0.000 -7.768 0.000) 7.768 1.350 ( 0.000 16.392 0.000) 16.392 1.463 ( 0.000 13.002 0.000) 13.002 1.583 ( 0.000 -7.590 0.000) 7.590 1.754 ( 0.000 -9.444 0.000) 9.444 1.779 ( 0.000 4.871 0.000) 4.871 1.834 ( 0.000 -0.024 0.000) 0.024 1.971 ( 0.000 -2.232 0.000) 2.232 1.982 ( 0.000 -1.486 0.000) 1.486 2.150 ( 0.000 3.336 0.000) 3.336 2.212 ( 0.000 -0.927 0.000) 0.927 2.449 ( 0.000 3.972 0.000) 3.972 2.534 ( 0.000 -3.615 0.000) 3.615 2.621 ( 0.000 10.182 0.000) 10.182 2.662 ( 0.000 5.943 0.000) 5.943 2.749 ( 0.000 -2.937 0.000) 2.937 2.783 ( 0.000 -4.845 0.000) 4.845 2.826 ( 0.000 4.863 0.000) 4.863 2.986 ( 0.000 -8.269 0.000) 8.269 3.074 ( 0.000 5.506 0.000) 5.506 3.177 ( 0.000 -2.799 0.000) 2.799 3.447 ( 0.000 4.081 0.000) 4.081 3.546 ( 0.000 -4.518 0.000) 4.518 3.753 ( 0.000 -0.632 0.000) 0.632 3.764 ( 0.000 -1.641 0.000) 1.641 3.994 ( 0.000 5.381 0.000) 5.381 4.032 ( 0.000 1.726 0.000) 1.726 4.297 ( 0.000 1.442 0.000) 1.442 4.327 ( 0.000 -1.413 0.000) 1.413 5.990 ( 0.000 1.182 0.000) 1.182 5.993 ( 0.000 0.908 0.000) 0.908 6.511 ( 0.000 1.774 0.000) 1.774 6.547 ( 0.000 -1.187 0.000) 1.187 6.648 ( 0.000 0.206 0.000) 0.206 6.689 ( 0.000 -3.168 0.000) 3.168 7.919 ( 0.000 0.430 0.000) 0.430 7.952 ( 0.000 -2.554 0.000) 2.554 8.512 ( 0.000 0.702 0.000) 0.702 8.516 ( 0.000 0.957 0.000) 0.957 8.570 ( 0.000 0.824 0.000) 0.824 8.590 ( 0.000 -0.444 0.000) 0.444 9.342 ( 0.000 -1.021 0.000) 1.021 9.348 ( 0.000 -1.585 0.000) 1.585 10.369 ( 0.000 2.065 0.000) 2.065 10.410 ( 0.000 -1.708 0.000) 1.708 12.192 ( 0.000 -0.601 0.000) 0.601 12.196 ( 0.000 -0.997 0.000) 0.997 12.963 ( 0.000 -0.100 0.000) 0.100 12.965 ( 0.000 -0.230 0.000) 0.230 13.099 ( 0.000 -0.529 0.000) 0.529 13.102 ( 0.000 -0.796 0.000) 0.796 13.317 ( 0.000 1.028 0.000) 1.028 13.320 ( 0.000 0.779 0.000) 0.779 13.630 ( 0.000 -0.580 0.000) 0.580 13.643 ( 0.000 -1.826 0.000) 1.826 13.949 ( 0.000 0.405 0.000) 0.405 13.965 ( 0.000 -1.033 0.000) 1.033 14.237 ( 0.000 0.823 0.000) 0.823 14.244 ( 0.000 0.199 0.000) 0.199 ======================= Grid point 28 (17/72) ======================= q-point: ( 0.12 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 0.097 9.562 0.559) 9.579 1.006 ( -7.321 -0.377 0.699) 7.364 1.388 ( 3.581 13.025 -0.386) 13.513 1.555 ( 4.517 4.198 -3.733) 7.209 1.605 ( 2.704 -4.958 0.088) 5.648 1.747 ( -2.738 3.417 0.691) 4.433 1.773 ( 0.900 -4.391 -1.480) 4.720 1.828 ( -0.162 -3.798 -1.469) 4.075 1.993 ( 3.088 1.441 1.955) 3.928 2.015 ( -1.283 -1.318 0.705) 1.970 2.187 ( 4.641 4.105 2.068) 6.532 2.240 ( 4.045 -0.005 -0.244) 4.052 2.397 ( -4.598 4.239 3.957) 7.401 2.496 ( -4.193 -4.258 4.856) 7.701 2.581 ( -6.735 6.164 -0.820) 9.166 2.639 ( 1.491 9.808 -1.167) 9.989 2.708 ( -6.745 -4.588 -1.461) 8.287 2.744 ( 1.033 -1.842 -2.015) 2.919 2.876 ( 3.107 3.533 -0.794) 4.772 3.028 ( 1.964 -5.322 -0.386) 5.686 3.035 ( -2.401 1.523 -0.960) 3.001 3.119 ( -5.062 -2.150 0.974) 5.585 3.460 ( 1.176 3.257 -1.679) 3.849 3.545 ( -0.428 -4.277 0.449) 4.322 3.766 ( 0.998 -0.126 -0.787) 1.277 3.786 ( 2.199 -1.660 0.436) 2.790 4.005 ( 1.347 5.469 -0.190) 5.635 4.042 ( 0.918 1.974 0.464) 2.226 4.295 ( -0.196 1.431 -0.317) 1.478 4.325 ( -0.219 -1.541 0.212) 1.570 5.985 ( -0.496 1.282 0.091) 1.378 5.989 ( -0.409 0.855 -0.124) 0.956 6.512 ( 0.108 1.900 -0.250) 1.919 6.549 ( 0.151 -1.025 0.123) 1.044 6.650 ( 0.212 -0.340 -0.275) 0.486 6.688 ( -0.103 -3.252 0.423) 3.281 7.904 ( -1.533 0.413 0.022) 1.588 7.936 ( -1.527 -2.571 0.039) 2.991 8.493 ( -1.746 0.737 -0.078) 1.897 8.508 ( -1.063 -0.206 -0.046) 1.083 8.573 ( 0.507 1.842 -0.025) 1.911 8.602 ( 1.089 -0.544 0.117) 1.223 9.347 ( 0.485 -0.886 -0.156) 1.022 9.356 ( 0.766 -1.760 0.187) 1.928 10.369 ( -0.026 1.992 -0.036) 1.992 10.407 ( -0.220 -1.571 0.020) 1.587 12.189 ( -0.283 -0.605 -0.061) 0.671 12.193 ( -0.308 -0.994 0.060) 1.042 12.972 ( 0.881 -0.061 -0.023) 0.884 12.975 ( 0.961 -0.294 -0.007) 1.005 13.102 ( 0.372 -0.382 -0.005) 0.533 13.108 ( 0.559 -0.923 -0.002) 1.079 13.319 ( 0.201 1.071 -0.032) 1.090 13.322 ( 0.235 0.779 0.016) 0.814 13.629 ( -0.146 -0.634 0.040) 0.652 13.642 ( -0.142 -1.869 0.052) 1.875 13.946 ( -0.329 0.264 -0.031) 0.423 13.959 ( -0.570 -0.940 0.021) 1.099 14.232 ( -0.458 0.792 0.030) 0.915 14.239 ( -0.481 0.204 -0.040) 0.524 ======================= Grid point 29 (18/72) ======================= q-point: ( 0.25 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 3.331 4.159 1.419) 5.515 0.958 ( 4.307 0.910 2.374) 5.002 1.480 ( 5.124 7.727 -0.150) 9.273 1.596 ( 1.303 -0.677 -2.445) 2.852 1.668 ( -2.965 5.733 -4.242) 7.724 1.694 ( 3.564 0.235 2.292) 4.244 1.753 ( -2.991 -1.248 -1.277) 3.484 1.821 ( -1.474 -7.713 1.279) 7.956 1.966 ( -1.296 2.802 -3.217) 4.458 2.017 ( 0.419 -2.051 -2.678) 3.400 2.307 ( -3.645 4.189 3.774) 6.714 2.322 ( 0.285 1.231 1.758) 2.165 2.325 ( 2.503 1.252 2.561) 3.794 2.384 ( -8.422 -2.441 4.188) 9.717 2.453 ( -1.512 5.214 0.739) 5.479 2.562 ( -4.411 -1.886 -1.280) 4.965 2.685 ( 2.201 11.659 0.254) 11.868 2.781 ( 1.918 -0.507 1.527) 2.503 2.876 ( -4.046 -0.428 -1.423) 4.310 2.958 ( -3.982 2.791 -1.014) 4.967 3.044 ( 0.539 -2.469 0.750) 2.636 3.078 ( 1.651 -5.717 -2.818) 6.584 3.476 ( 0.567 1.397 -1.388) 2.050 3.525 ( -1.394 -2.893 0.349) 3.231 3.784 ( 0.927 2.050 -0.108) 2.253 3.843 ( 3.005 -3.160 0.841) 4.442 4.048 ( 2.853 4.913 -0.678) 5.721 4.070 ( 1.723 2.854 0.214) 3.341 4.289 ( -0.280 1.181 -0.567) 1.340 4.318 ( -0.587 -1.673 0.055) 1.773 5.973 ( -0.649 1.354 0.116) 1.506 5.977 ( -0.706 0.923 -0.143) 1.171 6.516 ( 0.353 2.004 -0.432) 2.081 6.552 ( 0.045 -0.410 0.321) 0.523 6.655 ( 0.271 -1.538 -0.465) 1.629 6.686 ( -0.221 -3.454 0.664) 3.524 7.862 ( -2.540 0.389 0.023) 2.570 7.895 ( -2.480 -2.656 0.046) 3.634 8.449 ( -2.482 0.702 -0.177) 2.586 8.472 ( -2.240 -1.357 -0.204) 2.627 8.593 ( 1.328 2.690 0.104) 3.002 8.629 ( 1.476 -0.658 0.159) 1.624 9.360 ( 0.868 -0.614 -0.169) 1.077 9.377 ( 1.206 -2.119 0.248) 2.451 10.368 ( -0.058 1.849 -0.041) 1.851 10.402 ( -0.250 -1.333 0.028) 1.357 12.182 ( -0.409 -0.635 -0.123) 0.765 12.185 ( -0.485 -0.964 0.119) 1.086 12.994 ( 1.197 -0.024 -0.033) 1.198 12.998 ( 1.232 -0.379 -0.020) 1.289 13.113 ( 0.642 -0.231 0.019) 0.682 13.121 ( 0.721 -1.008 -0.015) 1.239 13.324 ( 0.330 1.131 -0.017) 1.178 13.328 ( 0.335 0.804 0.034) 0.871 13.625 ( -0.184 -0.764 0.043) 0.787 13.638 ( -0.219 -1.944 0.049) 1.957 13.937 ( -0.461 -0.060 -0.059) 0.469 13.945 ( -0.775 -0.734 0.047) 1.069 14.221 ( -0.639 0.715 0.043) 0.960 14.227 ( -0.662 0.197 -0.062) 0.694 ======================= Grid point 30 (19/72) ======================= q-point: ( 0.38 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 8.106 5.815 2.486) 10.281 1.134 ( 10.586 -2.731 2.569) 11.230 1.492 ( -7.833 8.308 -1.596) 11.529 1.583 ( 3.384 2.941 -1.615) 4.765 1.629 ( -7.300 -3.290 -5.785) 9.878 1.674 ( 2.124 -4.625 -1.867) 5.422 1.791 ( 3.743 -0.480 4.614) 5.961 1.807 ( 0.945 -1.825 4.652) 5.085 1.953 ( -0.447 4.491 -2.422) 5.122 2.033 ( 0.323 -2.948 -2.347) 3.782 2.195 ( -4.701 1.109 -0.832) 4.901 2.217 ( -6.688 -0.791 1.069) 6.819 2.273 ( -4.195 -0.654 0.479) 4.273 2.282 ( -3.542 -2.074 1.401) 4.337 2.497 ( 2.194 9.038 -0.883) 9.343 2.573 ( 2.096 3.189 -0.566) 3.858 2.693 ( -1.957 8.843 -0.186) 9.059 2.785 ( -1.634 -1.027 1.965) 2.755 2.817 ( -0.422 0.617 2.831) 2.928 2.882 ( -2.450 0.168 0.972) 2.641 3.075 ( 0.991 -0.541 -2.362) 2.617 3.117 ( 2.195 -5.231 -0.597) 5.704 3.480 ( 0.175 0.913 0.331) 0.987 3.517 ( 0.980 -1.985 -0.871) 2.379 3.799 ( 0.511 4.010 0.173) 4.046 3.894 ( 1.743 -4.578 0.712) 4.950 4.101 ( 2.151 4.208 -0.545) 4.757 4.104 ( 1.474 3.934 -0.171) 4.205 4.284 ( -0.011 0.365 -0.427) 0.562 4.303 ( -0.788 -1.492 -0.171) 1.696 5.962 ( -0.438 1.333 0.118) 1.408 5.963 ( -0.537 1.098 -0.124) 1.229 6.523 ( 0.449 1.879 -0.448) 1.984 6.552 ( -0.144 0.559 0.414) 0.710 6.659 ( 0.284 -2.758 -0.499) 2.817 6.682 ( -0.317 -3.597 0.631) 3.666 7.812 ( -2.122 0.382 0.006) 2.156 7.847 ( -2.045 -2.804 0.021) 3.470 8.404 ( -1.712 0.554 -0.160) 1.806 8.430 ( -1.703 -1.701 -0.188) 2.414 8.618 ( 1.026 2.786 0.113) 2.971 8.655 ( 1.023 -0.680 0.115) 1.234 9.377 ( 0.706 -0.356 -0.104) 0.798 9.400 ( 0.933 -2.447 0.180) 2.625 10.367 ( -0.054 1.748 -0.022) 1.749 10.398 ( -0.144 -1.191 0.018) 1.200 12.174 ( -0.285 -0.698 -0.162) 0.771 12.176 ( -0.388 -0.901 0.157) 0.994 13.015 ( 0.827 -0.052 -0.026) 0.829 13.019 ( 0.755 -0.374 -0.021) 0.843 13.125 ( 0.504 -0.179 0.028) 0.535 13.134 ( 0.505 -0.997 -0.015) 1.117 13.331 ( 0.255 1.164 0.002) 1.191 13.334 ( 0.247 0.843 0.037) 0.879 13.623 ( -0.100 -0.916 0.025) 0.922 13.634 ( -0.170 -1.972 0.016) 1.980 13.929 ( -0.379 -0.319 -0.072) 0.501 13.932 ( -0.478 -0.593 0.062) 0.764 14.209 ( -0.449 0.644 0.028) 0.786 14.215 ( -0.453 0.164 -0.044) 0.484 ======================= Grid point 31 (20/72) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( -0.000 6.896 -0.000) 6.896 1.250 ( 0.000 5.098 0.000) 5.098 1.399 ( 0.000 -0.331 -0.000) 0.331 1.488 ( 0.000 -6.522 -0.000) 6.522 1.625 ( 0.000 1.538 -0.000) 1.538 1.685 ( -0.000 -3.228 0.000) 3.228 1.835 ( -0.000 -0.653 -0.000) 0.653 1.851 ( 0.000 -1.753 0.000) 1.753 1.942 ( 0.000 3.966 0.000) 3.966 2.008 ( 0.000 -2.178 0.000) 2.178 2.145 ( 0.000 0.921 -0.000) 0.921 2.171 ( -0.000 -1.320 0.000) 1.320 2.215 ( 0.000 1.107 -0.000) 1.107 2.244 ( -0.000 -2.027 0.000) 2.027 2.548 ( -0.000 10.006 0.000) 10.006 2.550 ( 0.000 9.853 -0.000) 9.853 2.692 ( -0.000 -0.701 0.000) 0.701 2.738 ( 0.000 -4.637 -0.000) 4.637 2.822 ( 0.000 5.331 -0.000) 5.331 2.873 ( 0.000 0.578 0.000) 0.578 3.082 ( 0.000 -0.177 0.000) 0.177 3.135 ( 0.000 -5.300 -0.000) 5.300 3.486 ( 0.000 1.730 -0.000) 1.730 3.535 ( -0.000 -2.243 0.000) 2.243 3.804 ( 0.000 4.782 0.000) 4.782 3.912 ( 0.000 -5.070 0.000) 5.070 4.119 ( 0.000 4.388 -0.000) 4.388 4.124 ( 0.000 4.045 0.000) 4.045 4.288 ( 0.000 -0.533 -0.000) 0.533 4.291 ( -0.000 -1.009 -0.000) 1.009 5.957 ( -0.000 1.300 -0.000) 1.300 5.957 ( 0.000 1.196 0.000) 1.196 6.528 ( 0.000 1.680 0.000) 1.680 6.550 ( 0.000 1.166 -0.000) 1.166 6.663 ( 0.000 -3.406 -0.000) 3.406 6.678 ( 0.000 -3.534 -0.000) 3.534 7.789 ( 0.000 0.378 0.000) 0.378 7.825 ( 0.000 -2.885 -0.000) 2.885 8.386 ( 0.000 0.461 0.000) 0.461 8.412 ( 0.000 -1.767 -0.000) 1.767 8.629 ( 0.000 2.773 -0.000) 2.773 8.666 ( 0.000 -0.675 0.000) 0.675 9.384 ( 0.000 -0.250 0.000) 0.250 9.410 ( 0.000 -2.578 -0.000) 2.578 10.366 ( 0.000 1.716 -0.000) 1.716 10.397 ( 0.000 -1.152 0.000) 1.152 12.171 ( -0.000 -0.746 0.000) 0.746 12.172 ( 0.000 -0.852 -0.000) 0.852 13.024 ( 0.000 -0.113 -0.000) 0.113 13.026 ( -0.000 -0.312 -0.000) 0.312 13.131 ( 0.000 -0.178 -0.000) 0.178 13.140 ( 0.000 -0.978 0.000) 0.978 13.333 ( 0.000 1.175 0.000) 1.175 13.337 ( 0.000 0.861 -0.000) 0.861 13.622 ( 0.000 -0.994 0.000) 0.994 13.632 ( 0.000 -1.964 0.000) 1.964 13.924 ( 0.000 -0.336 -0.000) 0.336 13.927 ( 0.000 -0.624 0.000) 0.624 14.205 ( 0.000 0.618 0.000) 0.618 14.210 ( 0.000 0.141 -0.000) 0.141 ======================= Grid point 63 (21/72) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( -10.340 0.000 15.473) 18.610 0.524 ( -4.684 0.000 23.858) 24.314 0.886 ( 2.782 0.000 -5.328) 6.011 0.897 ( 0.796 0.000 39.800) 39.807 0.996 ( 0.319 0.000 0.228) 0.392 1.250 ( 1.097 0.000 -2.345) 2.589 1.455 ( 1.196 0.000 -15.729) 15.775 1.726 ( 0.666 0.000 1.105) 1.290 1.885 ( -1.865 0.000 -1.991) 2.728 2.016 ( 0.556 0.000 3.056) 3.106 2.041 ( -0.451 0.000 -0.411) 0.610 2.194 ( -2.629 0.000 -9.095) 9.467 2.281 ( 1.430 0.000 0.975) 1.730 2.390 ( 0.325 0.000 -0.913) 0.969 2.502 ( 3.326 0.000 -3.004) 4.482 2.534 ( -1.164 0.000 -1.860) 2.194 2.626 ( -0.691 0.000 2.428) 2.524 2.784 ( 0.531 0.000 -2.114) 2.179 2.790 ( 0.706 0.000 -2.478) 2.576 2.872 ( 0.400 0.000 -1.185) 1.250 3.127 ( -0.816 0.000 2.784) 2.901 3.292 ( 12.663 0.000 -2.363) 12.882 3.387 ( -5.382 0.000 2.550) 5.956 3.522 ( -0.357 0.000 0.274) 0.450 3.557 ( 0.355 0.000 -0.325) 0.481 3.815 ( 1.163 0.000 -0.695) 1.355 3.855 ( -2.121 0.000 0.727) 2.242 4.026 ( 2.418 0.000 -0.214) 2.427 4.285 ( 1.680 0.000 1.704) 2.393 5.061 ( -8.069 0.000 -0.510) 8.085 5.873 ( -0.078 0.000 0.167) 0.185 5.901 ( 0.011 0.000 -0.214) 0.215 6.333 ( -0.340 0.000 1.034) 1.088 6.395 ( 0.373 0.000 -0.851) 0.929 6.905 ( -3.999 0.000 -1.262) 4.194 6.986 ( -3.272 0.000 1.347) 3.539 7.996 ( 0.014 0.000 0.403) 0.403 8.103 ( -0.148 0.000 -0.455) 0.478 8.354 ( -0.003 0.000 1.092) 1.092 8.447 ( -0.003 0.000 -1.108) 1.108 8.594 ( 0.480 0.000 0.193) 0.517 8.604 ( -0.365 0.000 -0.137) 0.390 9.435 ( -0.222 0.000 -0.485) 0.533 9.478 ( 0.171 0.000 0.457) 0.488 10.276 ( -0.002 0.000 -0.073) 0.073 10.420 ( 0.003 0.000 0.069) 0.069 12.269 ( -0.173 0.000 -0.032) 0.176 12.291 ( 0.162 0.000 0.055) 0.171 12.978 ( -0.033 0.000 0.026) 0.042 12.985 ( 0.020 0.000 -0.067) 0.070 13.165 ( -0.086 0.000 -0.421) 0.430 13.190 ( 0.103 0.000 0.443) 0.455 13.204 ( -0.706 0.000 -0.244) 0.747 13.224 ( -0.904 0.000 0.322) 0.960 13.740 ( 1.743 0.000 0.020) 1.744 13.827 ( 0.102 0.000 0.084) 0.132 14.030 ( -0.139 0.000 -0.310) 0.340 14.046 ( -0.028 0.000 0.208) 0.210 14.125 ( 0.060 0.000 -0.102) 0.118 14.140 ( -0.077 0.000 0.082) 0.113 ======================= Grid point 64 (22/72) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( 6.880 0.000 10.665) 12.691 0.565 ( 11.368 0.000 15.545) 19.258 0.960 ( -0.461 0.000 0.150) 0.485 1.025 ( 7.286 0.000 -1.929) 7.537 1.222 ( 16.919 0.000 30.375) 34.769 1.304 ( 4.665 0.000 -2.629) 5.355 1.408 ( -1.748 0.000 -17.968) 18.053 1.711 ( -1.958 0.000 0.540) 2.031 1.876 ( 1.443 0.000 -0.867) 1.684 2.012 ( -1.031 0.000 2.118) 2.355 2.050 ( 1.862 0.000 2.194) 2.877 2.149 ( -0.903 0.000 -5.676) 5.747 2.286 ( -0.958 0.000 -1.311) 1.624 2.372 ( -1.821 0.000 -1.073) 2.113 2.496 ( -0.292 0.000 -5.235) 5.243 2.524 ( -2.130 0.000 1.475) 2.591 2.581 ( -4.074 0.000 2.287) 4.672 2.762 ( -2.986 0.000 -2.184) 3.700 2.801 ( -6.450 0.000 -0.521) 6.470 2.882 ( 8.249 0.000 -3.642) 9.017 3.134 ( 1.925 0.000 1.637) 2.527 3.302 ( -3.366 0.000 1.969) 3.899 3.518 ( -0.002 0.000 0.260) 0.260 3.563 ( 7.309 0.000 -11.003) 13.209 3.567 ( 0.628 0.000 -0.281) 0.688 3.795 ( -4.348 0.000 4.258) 6.086 3.821 ( -0.114 0.000 -0.059) 0.129 4.082 ( 4.833 0.000 -4.826) 6.830 4.307 ( -1.403 0.000 0.777) 1.604 4.678 ( -18.447 0.000 15.449) 24.062 5.871 ( -0.211 0.000 0.142) 0.254 5.894 ( -0.625 0.000 -0.210) 0.659 6.336 ( 0.437 0.000 0.815) 0.925 6.403 ( 0.508 0.000 -0.634) 0.812 6.889 ( 2.318 0.000 -1.409) 2.713 6.991 ( 1.084 0.000 1.637) 1.963 7.980 ( -1.588 0.000 0.895) 1.823 8.087 ( -1.283 0.000 -0.660) 1.443 8.373 ( 1.564 0.000 1.092) 1.908 8.459 ( 1.357 0.000 -1.108) 1.752 8.576 ( -1.711 0.000 -0.093) 1.713 8.597 ( -0.903 0.000 0.126) 0.912 9.440 ( 0.738 0.000 -0.381) 0.830 9.494 ( 1.279 0.000 0.343) 1.324 10.276 ( 0.022 0.000 -0.065) 0.068 10.420 ( 0.017 0.000 0.061) 0.063 12.262 ( -0.529 0.000 -0.117) 0.542 12.291 ( -0.136 0.000 0.175) 0.221 12.987 ( 0.874 0.000 0.010) 0.874 12.998 ( 1.196 0.000 -0.019) 1.196 13.165 ( 0.081 0.000 -0.312) 0.322 13.193 ( 0.149 0.000 0.325) 0.357 13.194 ( 0.072 0.000 0.237) 0.247 13.226 ( 0.467 0.000 0.356) 0.587 13.764 ( 0.623 0.000 -1.168) 1.324 13.830 ( -0.028 0.000 0.179) 0.181 14.013 ( -0.985 0.000 0.703) 1.210 14.038 ( -0.615 0.000 0.122) 0.627 14.124 ( -0.152 0.000 -0.184) 0.238 14.138 ( -0.151 0.000 0.173) 0.230 ======================= Grid point 65 (23/72) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 8.114 0.000 5.575) 9.845 0.914 ( -3.050 0.000 1.122) 3.249 0.948 ( 22.060 0.000 1.523) 22.113 1.191 ( 7.574 0.000 -1.101) 7.653 1.315 ( 0.108 0.000 -10.848) 10.849 1.414 ( 5.956 0.000 -1.456) 6.131 1.592 ( 10.116 0.000 14.400) 17.598 1.687 ( 0.936 0.000 -1.466) 1.740 1.935 ( 4.360 0.000 0.438) 4.382 2.033 ( 2.110 0.000 0.029) 2.110 2.084 ( 1.092 0.000 1.460) 1.823 2.147 ( 2.530 0.000 1.101) 2.759 2.229 ( -4.234 0.000 -3.161) 5.284 2.315 ( -3.840 0.000 -1.414) 4.092 2.434 ( -6.770 0.000 1.958) 7.048 2.483 ( -5.726 0.000 2.514) 6.253 2.488 ( -0.413 0.000 -0.986) 1.069 2.645 ( -8.035 0.000 -0.082) 8.036 2.673 ( -5.260 0.000 -2.029) 5.638 3.017 ( 4.616 0.000 -5.266) 7.003 3.216 ( 4.489 0.000 4.947) 6.680 3.280 ( 2.537 0.000 -2.705) 3.708 3.523 ( 0.373 0.000 0.269) 0.460 3.533 ( -6.203 0.000 -4.564) 7.701 3.579 ( 0.538 0.000 -0.229) 0.585 3.696 ( -5.957 0.000 3.300) 6.810 3.821 ( 0.227 0.000 1.545) 1.562 4.195 ( 3.480 0.000 -3.653) 5.045 4.242 ( -1.235 0.000 1.896) 2.263 4.496 ( -4.363 0.000 4.717) 6.426 5.865 ( -0.337 0.000 0.100) 0.352 5.879 ( -0.795 0.000 -0.220) 0.825 6.351 ( 0.864 0.000 0.538) 1.017 6.411 ( 0.319 0.000 -0.351) 0.474 6.930 ( 1.780 0.000 -1.974) 2.658 7.010 ( 0.357 0.000 1.800) 1.835 7.941 ( -2.381 0.000 1.022) 2.591 8.051 ( -2.115 0.000 -0.791) 2.258 8.414 ( 2.176 0.000 1.013) 2.400 8.492 ( 1.971 0.000 -1.030) 2.224 8.539 ( -1.781 0.000 -0.237) 1.796 8.568 ( -1.812 0.000 0.245) 1.829 9.458 ( 1.118 0.000 -0.108) 1.123 9.525 ( 1.695 0.000 0.114) 1.699 10.277 ( 0.034 0.000 -0.046) 0.057 10.421 ( 0.012 0.000 0.042) 0.044 12.250 ( -0.545 0.000 -0.264) 0.605 12.286 ( -0.407 0.000 0.319) 0.517 13.009 ( 1.261 0.000 -0.006) 1.261 13.026 ( 1.468 0.000 0.020) 1.468 13.167 ( 0.193 0.000 -0.171) 0.257 13.196 ( 0.112 0.000 0.157) 0.193 13.202 ( 0.541 0.000 0.307) 0.622 13.235 ( 0.392 0.000 -0.024) 0.392 13.771 ( 0.350 0.000 -0.777) 0.852 13.828 ( -0.162 0.000 0.215) 0.269 14.001 ( -0.475 0.000 0.283) 0.553 14.025 ( -0.532 0.000 0.193) 0.566 14.119 ( -0.253 0.000 -0.169) 0.305 14.135 ( -0.152 0.000 0.185) 0.240 ======================= Grid point 66 (24/72) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( 4.390 0.000 4.409) 6.222 0.859 ( -2.394 0.000 1.570) 2.863 1.299 ( 3.755 0.000 -1.785) 4.158 1.342 ( 8.656 0.000 1.974) 8.878 1.387 ( 14.574 0.000 -7.408) 16.349 1.484 ( 0.817 0.000 0.883) 1.203 1.680 ( -0.711 0.000 3.824) 3.889 1.779 ( 7.834 0.000 -4.210) 8.893 2.039 ( -2.347 0.000 -5.289) 5.786 2.040 ( 4.958 0.000 2.693) 5.642 2.098 ( 0.310 0.000 0.265) 0.408 2.125 ( -2.906 0.000 -2.050) 3.556 2.210 ( -5.867 0.000 -1.312) 6.012 2.246 ( -0.007 0.000 5.382) 5.382 2.311 ( -2.800 0.000 1.322) 3.096 2.386 ( -4.122 0.000 2.646) 4.898 2.459 ( -2.096 0.000 -0.198) 2.106 2.552 ( 0.170 0.000 1.760) 1.768 2.561 ( -5.004 0.000 -2.186) 5.461 3.038 ( -0.606 0.000 2.232) 2.312 3.255 ( -4.868 0.000 2.625) 5.531 3.385 ( 7.195 0.000 -6.910) 9.976 3.414 ( -1.471 0.000 -0.767) 1.659 3.533 ( 0.594 0.000 0.115) 0.605 3.582 ( -5.100 0.000 0.672) 5.144 3.585 ( 0.085 0.000 -0.047) 0.097 3.841 ( 1.056 0.000 3.369) 3.530 4.149 ( -2.531 0.000 0.839) 2.666 4.321 ( 3.432 0.000 -1.207) 3.638 4.454 ( -0.653 0.000 -0.586) 0.877 5.859 ( -0.328 0.000 0.014) 0.329 5.865 ( -0.452 0.000 -0.183) 0.487 6.369 ( 0.837 0.000 0.261) 0.877 6.413 ( -0.095 0.000 -0.064) 0.115 6.953 ( 0.825 0.000 -1.284) 1.526 7.014 ( -0.139 0.000 1.602) 1.608 7.898 ( -1.863 0.000 1.067) 2.147 8.008 ( -1.707 0.000 -0.917) 1.937 8.454 ( 1.465 0.000 0.913) 1.726 8.511 ( -0.786 0.000 -0.213) 0.814 8.526 ( 1.477 0.000 -0.930) 1.745 8.533 ( -1.625 0.000 0.151) 1.632 9.480 ( 0.974 0.000 0.251) 1.006 9.554 ( 1.027 0.000 -0.257) 1.059 10.277 ( 0.029 0.000 -0.027) 0.039 10.421 ( -0.002 0.000 0.024) 0.024 12.241 ( -0.234 0.000 -0.397) 0.461 12.278 ( -0.469 0.000 0.442) 0.645 13.032 ( 0.947 0.000 -0.005) 0.947 13.050 ( 0.820 0.000 0.074) 0.824 13.171 ( 0.230 0.000 -0.013) 0.230 13.197 ( -0.032 0.000 -0.032) 0.045 13.212 ( 0.411 0.000 0.449) 0.609 13.242 ( 0.280 0.000 -0.288) 0.402 13.776 ( 0.250 0.000 -0.468) 0.531 13.825 ( -0.137 0.000 0.113) 0.178 13.993 ( -0.323 0.000 -0.206) 0.383 14.020 ( -0.149 0.000 0.387) 0.415 14.116 ( -0.070 0.000 0.012) 0.071 14.132 ( -0.198 0.000 0.036) 0.201 ======================= Grid point 67 (25/72) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 2.054 0.000 4.141) 4.623 0.834 ( -0.324 0.000 1.759) 1.789 1.350 ( 1.895 0.000 -1.990) 2.748 1.365 ( -5.378 0.000 3.516) 6.426 1.473 ( -1.653 0.000 0.865) 1.866 1.591 ( 2.882 0.000 2.622) 3.896 1.774 ( 11.769 0.000 -8.971) 14.798 1.854 ( -3.887 0.000 -4.558) 5.990 1.883 ( -9.239 0.000 -7.734) 12.049 2.063 ( 0.653 0.000 1.423) 1.565 2.119 ( 1.340 0.000 -0.530) 1.441 2.150 ( 1.304 0.000 4.493) 4.678 2.192 ( 3.096 0.000 2.280) 3.845 2.210 ( 1.293 0.000 4.967) 5.133 2.293 ( -0.869 0.000 -0.337) 0.932 2.330 ( -1.391 0.000 1.945) 2.391 2.424 ( -2.134 0.000 -0.581) 2.212 2.491 ( -0.847 0.000 -2.526) 2.664 2.581 ( 0.451 0.000 -3.478) 3.508 3.024 ( -5.191 0.000 9.205) 10.568 3.145 ( 0.649 0.000 2.139) 2.235 3.354 ( -5.706 0.000 -3.166) 6.525 3.517 ( 6.230 0.000 -4.689) 7.798 3.544 ( 0.472 0.000 -0.054) 0.475 3.565 ( 3.313 0.000 -0.842) 3.418 3.582 ( -0.443 0.000 0.123) 0.459 3.860 ( -0.231 0.000 3.747) 3.754 4.120 ( -0.645 0.000 0.140) 0.660 4.343 ( -0.660 0.000 -0.034) 0.661 4.463 ( 1.460 0.000 -1.599) 2.165 5.855 ( -0.013 0.000 -0.082) 0.082 5.861 ( 0.075 0.000 -0.106) 0.130 6.383 ( 0.477 0.000 0.084) 0.484 6.407 ( -0.523 0.000 0.119) 0.536 6.957 ( -0.215 0.000 -0.797) 0.825 7.017 ( 0.237 0.000 1.318) 1.339 7.880 ( -0.041 0.000 1.092) 1.093 7.988 ( 0.030 0.000 -0.992) 0.993 8.469 ( -0.168 0.000 0.843) 0.860 8.509 ( -0.048 0.000 -0.092) 0.104 8.511 ( 0.141 0.000 -0.000) 0.141 8.542 ( 0.176 0.000 -0.860) 0.878 9.494 ( 0.280 0.000 0.510) 0.582 9.560 ( -0.374 0.000 -0.535) 0.653 10.278 ( 0.010 0.000 -0.020) 0.022 10.421 ( -0.011 0.000 0.016) 0.020 12.240 ( 0.253 0.000 -0.531) 0.588 12.271 ( -0.240 0.000 0.571) 0.620 13.043 ( 0.000 0.000 0.001) 0.001 13.058 ( 0.034 0.000 0.098) 0.104 13.176 ( 0.196 0.000 0.105) 0.223 13.195 ( -0.217 0.000 -0.166) 0.273 13.217 ( -0.045 0.000 0.476) 0.478 13.245 ( 0.047 0.000 -0.360) 0.363 13.777 ( -0.091 0.000 -0.357) 0.368 13.824 ( 0.026 0.000 0.061) 0.067 13.990 ( 0.122 0.000 -0.350) 0.371 14.018 ( -0.116 0.000 0.445) 0.460 14.117 ( 0.217 0.000 0.199) 0.295 14.128 ( -0.197 0.000 -0.137) 0.240 ======================= Grid point 68 (26/72) ======================= q-point: (-0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( -0.168 0.000 4.472) 4.475 0.855 ( 2.004 0.000 1.566) 2.543 1.194 ( -11.450 0.000 -1.830) 11.595 1.351 ( -2.244 0.000 -3.767) 4.384 1.423 ( -4.362 0.000 2.914) 5.246 1.519 ( -9.513 0.000 -1.183) 9.586 1.684 ( -7.775 0.000 -3.635) 8.583 1.789 ( 1.194 0.000 0.716) 1.392 1.970 ( 8.459 0.000 -7.623) 11.388 2.075 ( -0.942 0.000 0.866) 1.280 2.116 ( -10.798 0.000 3.392) 11.318 2.139 ( -2.719 0.000 1.610) 3.160 2.201 ( 0.792 0.000 3.263) 3.358 2.218 ( 3.018 0.000 -2.284) 3.785 2.355 ( 3.804 0.000 4.678) 6.029 2.390 ( 5.584 0.000 4.159) 6.963 2.393 ( 2.026 0.000 -1.002) 2.260 2.530 ( 4.826 0.000 -3.230) 5.807 2.596 ( 3.272 0.000 -1.178) 3.478 2.928 ( -4.158 0.000 -0.074) 4.159 3.151 ( -3.601 0.000 -1.033) 3.746 3.324 ( 4.510 0.000 2.398) 5.108 3.548 ( -0.153 0.000 0.260) 0.301 3.571 ( -0.513 0.000 -0.188) 0.546 3.603 ( 3.216 0.000 -2.618) 4.147 3.649 ( 4.246 0.000 -0.014) 4.246 3.838 ( -2.171 0.000 2.731) 3.488 4.105 ( -1.498 0.000 0.096) 1.501 4.318 ( -1.305 0.000 -0.325) 1.345 4.502 ( 3.029 0.000 -0.794) 3.131 5.859 ( 0.431 0.000 0.012) 0.431 5.867 ( 0.460 0.000 -0.181) 0.494 6.385 ( -0.536 0.000 0.762) 0.932 6.396 ( -0.294 0.000 -0.564) 0.637 6.946 ( -0.552 0.000 -0.997) 1.140 7.028 ( 0.641 0.000 1.302) 1.451 7.900 ( 1.694 0.000 1.077) 2.007 8.006 ( 1.781 0.000 -0.927) 2.008 8.451 ( -1.758 0.000 0.834) 1.945 8.511 ( 0.769 0.000 -0.206) 0.796 8.530 ( -1.171 0.000 -0.851) 1.448 8.536 ( 1.799 0.000 0.138) 1.804 9.491 ( -0.672 0.000 0.387) 0.775 9.540 ( -1.475 0.000 -0.384) 1.525 10.278 ( -0.012 0.000 -0.027) 0.030 10.421 ( -0.016 0.000 0.024) 0.029 12.248 ( 0.583 0.000 -0.641) 0.866 12.271 ( 0.133 0.000 0.686) 0.699 13.032 ( -0.954 0.000 -0.007) 0.954 13.052 ( -0.794 0.000 0.077) 0.798 13.179 ( 0.069 0.000 0.002) 0.069 13.189 ( -0.290 0.000 -0.047) 0.294 13.214 ( -0.241 0.000 0.484) 0.541 13.242 ( -0.276 0.000 -0.325) 0.427 13.771 ( -0.521 0.000 -0.428) 0.674 13.826 ( 0.169 0.000 0.071) 0.183 13.997 ( 0.647 0.000 -0.357) 0.739 14.016 ( -0.190 0.000 0.541) 0.574 14.123 ( 0.148 0.000 -0.100) 0.179 14.125 ( 0.142 0.000 0.148) 0.205 ======================= Grid point 69 (27/72) ======================= q-point: (-0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( -4.616 0.000 5.954) 7.534 0.888 ( -18.253 0.000 -0.380) 18.257 0.908 ( 2.796 0.000 1.111) 3.009 1.189 ( -12.912 0.000 -1.382) 12.986 1.325 ( -3.803 0.000 -2.671) 4.647 1.353 ( -6.558 0.000 -0.825) 6.609 1.631 ( 1.719 0.000 -0.802) 1.897 1.705 ( -16.876 0.000 2.119) 17.008 1.921 ( 2.009 0.000 4.884) 5.281 2.023 ( -3.983 0.000 -1.570) 4.281 2.071 ( -3.104 0.000 3.263) 4.503 2.133 ( 7.133 0.000 -4.705) 8.545 2.240 ( 1.207 0.000 4.290) 4.456 2.295 ( 4.086 0.000 -1.506) 4.355 2.388 ( 1.507 0.000 0.750) 1.683 2.495 ( 4.771 0.000 2.090) 5.209 2.511 ( 5.267 0.000 3.468) 6.306 2.641 ( 6.180 0.000 -3.078) 6.904 2.703 ( 6.320 0.000 -1.414) 6.476 2.814 ( -5.477 0.000 -10.258) 11.628 3.123 ( 0.219 0.000 5.266) 5.270 3.400 ( 1.156 0.000 -0.551) 1.281 3.540 ( -0.613 0.000 0.732) 0.955 3.562 ( -0.335 0.000 -0.686) 0.763 3.617 ( -2.457 0.000 -2.946) 3.837 3.707 ( 1.594 0.000 4.391) 4.671 3.833 ( 2.367 0.000 -0.558) 2.432 4.048 ( -3.897 0.000 -0.563) 3.938 4.297 ( -0.950 0.000 -0.177) 0.966 4.610 ( 8.496 0.000 3.105) 9.046 5.868 ( 0.374 0.000 0.145) 0.401 5.879 ( 0.807 0.000 -0.266) 0.849 6.367 ( -1.241 0.000 1.111) 1.665 6.393 ( 0.002 0.000 -0.923) 0.923 6.934 ( -0.379 0.000 -1.641) 1.684 7.048 ( 1.161 0.000 1.162) 1.643 7.942 ( 2.085 0.000 0.966) 2.298 8.048 ( 2.317 0.000 -0.712) 2.424 8.409 ( -2.360 0.000 0.898) 2.525 8.497 ( -1.784 0.000 -0.915) 2.005 8.537 ( 1.732 0.000 -0.207) 1.744 8.575 ( 1.852 0.000 0.174) 1.860 9.471 ( -1.265 0.000 -0.183) 1.278 9.508 ( -1.525 0.000 0.233) 1.543 10.277 ( -0.025 0.000 -0.046) 0.052 10.420 ( -0.020 0.000 0.042) 0.047 12.259 ( 0.572 0.000 -0.521) 0.774 12.278 ( 0.363 0.000 0.581) 0.685 13.009 ( -1.253 0.000 -0.001) 1.253 13.028 ( -1.517 0.000 0.018) 1.517 13.176 ( -0.266 0.000 -0.499) 0.565 13.186 ( -0.030 0.000 0.486) 0.487 13.212 ( -0.122 0.000 0.330) 0.352 13.236 ( -0.168 0.000 -0.114) 0.203 13.755 ( -0.902 0.000 -0.597) 1.082 13.829 ( 0.069 0.000 0.087) 0.111 14.013 ( 0.965 0.000 -0.288) 1.007 14.014 ( -0.015 0.000 0.789) 0.789 14.123 ( 0.013 0.000 -0.261) 0.261 14.133 ( 0.384 0.000 0.277) 0.473 ======================= Grid point 70 (28/72) ======================= q-point: (-0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( -11.293 0.000 15.301) 19.017 0.584 ( -12.090 0.000 10.884) 16.267 0.935 ( -4.812 0.000 -3.346) 5.861 0.978 ( -0.885 0.000 -1.481) 1.725 1.130 ( -20.232 0.000 26.828) 33.602 1.264 ( -1.800 0.000 -2.599) 3.162 1.462 ( -1.911 0.000 -15.350) 15.468 1.686 ( 2.869 0.000 0.546) 2.921 1.943 ( -3.346 0.000 -2.326) 4.075 2.006 ( 3.774 0.000 0.359) 3.791 2.026 ( -1.972 0.000 3.689) 4.184 2.232 ( 3.111 0.000 -2.119) 3.764 2.259 ( -0.665 0.000 -0.148) 0.681 2.362 ( 2.610 0.000 -1.070) 2.821 2.425 ( 2.980 0.000 -2.454) 3.860 2.552 ( 0.275 0.000 -0.913) 0.954 2.599 ( 2.776 0.000 2.810) 3.950 2.742 ( 2.782 0.000 -5.054) 5.769 2.744 ( 4.271 0.000 -2.756) 5.083 2.819 ( 3.602 0.000 0.176) 3.606 3.136 ( -0.361 0.000 5.121) 5.133 3.329 ( -7.691 0.000 -4.448) 8.885 3.509 ( -6.709 0.000 0.491) 6.727 3.530 ( -0.534 0.000 0.549) 0.766 3.556 ( -0.114 0.000 -0.565) 0.576 3.765 ( 3.401 0.000 0.486) 3.435 3.876 ( 0.628 0.000 -1.183) 1.340 3.992 ( -0.440 0.000 1.589) 1.648 4.277 ( -0.844 0.000 0.505) 0.984 4.869 ( 15.865 0.000 6.872) 17.289 5.873 ( 0.099 0.000 0.159) 0.187 5.894 ( 0.670 0.000 -0.229) 0.708 6.345 ( -1.040 0.000 1.132) 1.537 6.392 ( 0.113 0.000 -0.949) 0.956 6.927 ( 0.093 0.000 -2.158) 2.160 7.066 ( -0.400 0.000 -1.025) 1.100 7.979 ( 1.404 0.000 0.721) 1.579 8.088 ( 1.640 0.000 -0.443) 1.699 8.369 ( -1.626 0.000 1.007) 1.913 8.463 ( -1.301 0.000 -1.024) 1.656 8.571 ( 1.558 0.000 -0.078) 1.560 8.602 ( 0.747 0.000 0.039) 0.748 9.447 ( -0.919 0.000 -0.503) 1.048 9.484 ( -0.845 0.000 0.537) 1.001 10.276 ( -0.021 0.000 -0.065) 0.068 10.420 ( -0.015 0.000 0.061) 0.063 12.268 ( 0.322 0.000 -0.202) 0.380 12.286 ( 0.307 0.000 0.278) 0.415 12.987 ( -0.851 0.000 0.021) 0.851 12.998 ( -1.239 0.000 -0.035) 1.240 13.170 ( -0.249 0.000 -0.504) 0.562 13.187 ( 0.049 0.000 0.516) 0.519 13.209 ( -0.129 0.000 -0.114) 0.172 13.237 ( 0.145 0.000 -0.109) 0.182 13.734 ( -0.969 0.000 -0.179) 0.985 13.828 ( -0.121 0.000 0.062) 0.136 14.020 ( 0.587 0.000 0.748) 0.951 14.033 ( 0.942 0.000 0.110) 0.949 14.123 ( 0.101 0.000 -0.160) 0.189 14.139 ( 0.173 0.000 0.149) 0.228 ======================= Grid point 71 (29/72) ======================= q-point: ( 0.00 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( 5.675 5.057 18.195) 19.719 0.616 ( -0.298 13.014 12.048) 17.738 0.944 ( -13.364 9.785 7.294) 18.098 1.095 ( 4.169 13.471 10.211) 17.410 1.366 ( 0.945 17.446 -5.164) 18.218 1.452 ( -0.153 13.880 -3.219) 14.249 1.499 ( 2.649 5.174 -10.415) 11.927 1.822 ( 1.531 7.887 0.073) 8.034 1.876 ( -2.956 -0.486 -1.112) 3.196 2.005 ( 1.931 0.814 0.833) 2.255 2.038 ( -1.648 1.254 -1.013) 2.305 2.260 ( -0.020 1.203 -3.996) 4.173 2.282 ( -0.482 2.548 0.610) 2.664 2.427 ( 2.366 -5.382 -0.081) 5.880 2.433 ( -0.102 3.176 -1.354) 3.454 2.512 ( 1.051 0.332 -5.156) 5.273 2.772 ( 2.789 0.551 -2.392) 3.715 2.786 ( 0.978 0.816 -1.227) 1.769 2.811 ( -3.161 7.450 -5.641) 9.865 2.874 ( -0.535 0.018 -1.111) 1.233 3.110 ( -0.898 -1.945 1.785) 2.789 3.267 ( 9.103 -1.969 -1.020) 9.369 3.393 ( -5.194 0.550 2.393) 5.745 3.608 ( -0.261 7.457 0.304) 7.468 3.664 ( 0.628 7.882 -1.172) 7.994 3.774 ( 1.329 -3.361 -1.408) 3.879 3.841 ( -2.265 -1.166 1.164) 2.801 3.979 ( 1.909 -3.878 1.746) 4.662 4.269 ( 0.418 -0.869 1.049) 1.425 4.706 ( -5.360 -17.995 12.569) 22.595 5.908 ( 0.166 2.058 0.011) 2.065 5.921 ( -0.375 1.679 -0.183) 1.730 6.377 ( -0.285 3.257 0.078) 3.271 6.434 ( 0.343 3.223 -0.439) 3.271 6.847 ( -2.489 -4.629 0.508) 5.280 6.913 ( 0.010 -5.582 0.833) 5.644 7.975 ( -0.001 -1.653 0.721) 1.804 8.073 ( 0.092 -2.450 -0.579) 2.519 8.388 ( -0.026 2.906 0.734) 2.997 8.463 ( 0.156 1.281 -0.734) 1.485 8.590 ( 0.617 -0.299 0.046) 0.687 8.595 ( -0.614 -0.736 -0.157) 0.971 9.417 ( -0.165 -1.602 -0.479) 1.680 9.457 ( 0.180 -1.879 0.454) 1.941 10.293 ( -0.138 1.363 0.073) 1.372 10.437 ( 0.104 0.489 -0.957) 1.080 12.253 ( -0.161 -1.413 -0.014) 1.422 12.272 ( 0.141 -1.650 0.086) 1.658 12.975 ( -0.034 -0.286 0.016) 0.289 12.980 ( 0.029 -0.376 -0.049) 0.380 13.153 ( 0.066 -1.172 -0.068) 1.175 13.166 ( -0.406 -1.751 -0.040) 1.797 13.234 ( -0.092 2.187 0.197) 2.197 13.242 ( -0.172 1.764 0.036) 1.773 13.713 ( 0.711 -2.110 0.403) 2.263 13.786 ( 0.080 -3.514 0.050) 3.515 13.982 ( -0.238 -2.235 0.440) 2.290 14.022 ( 0.048 -1.592 0.081) 1.595 14.170 ( 0.052 2.177 0.096) 2.180 14.177 ( -0.011 2.764 -0.472) 2.804 ======================= Grid point 72 (30/72) ======================= q-point: ( 0.12 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( -3.903 14.024 11.569) 18.594 0.750 ( 11.357 14.094 5.101) 18.806 0.941 ( 8.726 -3.769 8.438) 12.710 1.264 ( -5.420 16.370 -0.821) 17.264 1.299 ( 10.035 8.771 1.448) 13.406 1.452 ( 1.028 4.921 -13.671) 14.566 1.552 ( 4.143 15.643 5.504) 17.093 1.797 ( -3.208 8.298 -0.573) 8.915 1.886 ( 3.639 0.743 2.576) 4.520 2.003 ( -0.531 -0.933 1.381) 1.749 2.058 ( 2.355 2.306 -0.002) 3.297 2.218 ( -2.905 4.554 -1.828) 5.703 2.259 ( -1.899 -0.428 -0.779) 2.096 2.386 ( -2.950 0.786 -0.395) 3.078 2.465 ( -0.394 -3.755 0.893) 3.879 2.516 ( 0.038 2.333 -6.003) 6.441 2.711 ( -5.469 4.457 -0.173) 7.057 2.767 ( -2.696 3.202 -1.388) 4.410 2.808 ( -4.937 0.675 -0.836) 5.053 2.875 ( 7.031 -0.203 -3.870) 8.028 3.112 ( 1.525 -2.399 1.936) 3.439 3.304 ( -3.253 0.326 0.234) 3.277 3.469 ( 5.599 -5.925 -5.565) 9.870 3.618 ( 1.515 7.471 0.092) 7.624 3.663 ( -0.623 6.912 -1.643) 7.132 3.769 ( -3.281 -2.951 5.059) 6.713 3.797 ( -0.499 -1.390 -0.860) 1.709 4.031 ( 4.114 -4.093 -1.851) 6.092 4.267 ( -1.490 -1.927 1.675) 2.956 4.554 ( -8.430 -7.697 10.928) 15.803 5.901 ( -0.640 2.173 0.186) 2.273 5.913 ( -0.534 1.648 -0.235) 1.749 6.373 ( 0.013 3.114 0.324) 3.131 6.439 ( 0.298 3.114 -0.333) 3.146 6.841 ( 1.577 -4.222 -0.493) 4.534 6.930 ( 0.966 -5.348 1.068) 5.538 7.961 ( -1.502 -1.608 0.843) 2.356 8.060 ( -1.286 -2.414 -0.701) 2.824 8.404 ( 1.408 2.767 0.823) 3.212 8.470 ( 0.425 0.658 -0.725) 1.068 8.571 ( -1.489 -0.477 -0.314) 1.595 8.594 ( -0.271 -0.003 0.064) 0.279 9.420 ( 0.599 -1.706 -0.348) 1.842 9.472 ( 1.221 -1.940 0.342) 2.318 10.291 ( -0.017 1.337 0.054) 1.339 10.431 ( -0.381 0.457 -0.420) 0.728 12.246 ( -0.505 -1.371 -0.094) 1.464 12.272 ( -0.133 -1.669 0.160) 1.682 12.983 ( 0.859 -0.302 0.004) 0.911 12.993 ( 1.162 -0.409 -0.037) 1.233 13.156 ( 0.274 -1.287 0.025) 1.316 13.163 ( 0.128 -1.141 -0.037) 1.148 13.235 ( 0.197 2.132 0.082) 2.143 13.243 ( 0.205 1.841 0.213) 1.865 13.728 ( 0.548 -2.829 -0.238) 2.891 13.787 ( 0.002 -3.573 0.093) 3.575 13.978 ( -0.226 -1.929 0.399) 1.983 14.015 ( -0.663 -1.528 0.081) 1.668 14.166 ( -0.462 2.409 -0.095) 2.454 14.173 ( -0.263 2.534 -0.045) 2.548 ======================= Grid point 73 (31/72) ======================= q-point: ( 0.25 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 5.855 8.193 5.804) 11.623 0.993 ( 8.135 4.286 -1.042) 9.254 1.123 ( 5.917 12.040 1.516) 13.501 1.181 ( 4.481 3.855 0.322) 5.920 1.484 ( 6.117 7.719 -9.016) 13.353 1.507 ( 8.444 3.334 -2.718) 9.477 1.661 ( 4.033 10.271 8.003) 13.631 1.726 ( -3.075 7.360 -0.335) 7.983 1.965 ( 1.642 -1.292 0.855) 2.257 2.056 ( 2.853 3.594 -0.319) 4.599 2.093 ( 3.287 1.197 1.338) 3.745 2.172 ( -0.614 3.343 3.477) 4.862 2.199 ( -3.774 -0.321 -0.339) 3.803 2.323 ( -3.239 0.118 1.155) 3.441 2.413 ( -4.890 -1.892 0.400) 5.259 2.462 ( -4.801 1.561 -2.481) 5.625 2.594 ( -5.451 0.802 2.106) 5.898 2.674 ( -5.817 6.507 -1.342) 8.830 2.713 ( -3.892 3.338 -2.527) 5.716 2.986 ( 3.594 -2.627 -3.544) 5.690 3.180 ( 3.149 -3.596 3.976) 6.217 3.285 ( 2.908 0.593 -3.320) 4.453 3.458 ( -3.859 -4.595 -2.364) 6.449 3.626 ( -0.845 6.429 -0.330) 6.492 3.651 ( -1.613 4.319 1.558) 4.867 3.695 ( -2.738 2.065 1.739) 3.845 3.809 ( 1.244 -0.458 0.776) 1.536 4.124 ( 3.205 -5.414 -1.596) 6.491 4.240 ( 0.590 0.052 0.499) 0.775 4.457 ( -3.282 -3.261 3.266) 5.663 5.889 ( -0.599 1.888 0.198) 1.990 5.898 ( -0.841 1.709 -0.248) 1.921 6.380 ( 0.604 2.670 0.287) 2.753 6.444 ( 0.181 2.892 -0.189) 2.904 6.877 ( 1.836 -4.688 -1.267) 5.191 6.945 ( 0.255 -5.629 1.414) 5.809 7.922 ( -2.422 -1.621 0.951) 3.066 8.023 ( -2.153 -2.478 -0.791) 3.376 8.441 ( 1.883 2.300 0.699) 3.054 8.470 ( -0.396 -1.355 -0.260) 1.435 8.540 ( -1.508 -0.422 -0.215) 1.581 8.588 ( -0.007 1.706 -0.329) 1.737 9.437 ( 1.032 -1.892 -0.093) 2.156 9.503 ( 1.616 -2.072 0.115) 2.630 10.292 ( 0.024 1.326 0.010) 1.327 10.424 ( -0.220 0.171 -0.078) 0.289 12.235 ( -0.530 -1.330 -0.230) 1.450 12.267 ( -0.405 -1.685 0.282) 1.755 13.005 ( 1.243 -0.330 -0.003) 1.287 13.020 ( 1.406 -0.501 -0.012) 1.492 13.164 ( 0.512 -1.246 0.180) 1.359 13.168 ( 0.302 -0.730 -0.106) 0.797 13.240 ( 0.294 2.062 -0.068) 2.084 13.249 ( 0.269 1.663 0.195) 1.696 13.736 ( 0.336 -2.955 -0.345) 2.994 13.786 ( -0.151 -3.587 0.034) 3.590 13.974 ( -0.224 -1.675 0.136) 1.695 14.001 ( -0.649 -1.634 0.150) 1.764 14.155 ( -0.502 2.382 -0.096) 2.437 14.168 ( -0.251 2.267 0.110) 2.284 ======================= Grid point 74 (32/72) ======================= q-point: ( 0.38 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 5.279 8.118 4.185) 10.549 0.971 ( -4.266 9.033 0.855) 10.026 1.298 ( 8.270 0.110 -1.613) 8.426 1.389 ( 12.161 3.448 -0.275) 12.643 1.599 ( 5.063 14.652 -4.706) 16.201 1.634 ( 2.676 7.970 0.772) 8.443 1.681 ( -1.398 4.983 0.785) 5.235 1.761 ( 7.309 -0.513 -0.727) 7.363 1.996 ( 2.434 -2.694 -1.410) 3.895 2.027 ( -3.493 -1.865 -1.943) 4.411 2.098 ( -4.431 1.561 3.003) 5.575 2.127 ( -0.203 1.704 -0.356) 1.753 2.208 ( -4.081 -1.746 -1.035) 4.558 2.268 ( -1.713 2.329 4.339) 5.214 2.305 ( -4.433 -1.074 0.760) 4.624 2.379 ( -1.669 1.197 0.455) 2.103 2.535 ( -1.887 2.333 3.455) 4.576 2.572 ( -2.567 4.400 -2.244) 5.566 2.644 ( -2.102 6.425 -2.853) 7.337 3.006 ( -0.276 -2.710 2.535) 3.722 3.186 ( -3.537 -5.268 0.560) 6.370 3.386 ( 1.173 -2.025 -0.241) 2.353 3.390 ( 3.250 0.460 -4.009) 5.182 3.569 ( -3.970 -0.200 1.253) 4.168 3.631 ( 0.534 6.481 0.192) 6.506 3.684 ( 0.134 8.139 -0.870) 8.186 3.845 ( 1.811 1.123 2.326) 3.155 4.122 ( -1.324 -2.435 0.232) 2.781 4.304 ( 3.488 -1.375 -0.945) 3.867 4.417 ( -1.084 -3.067 -0.186) 3.258 5.879 ( -0.454 1.698 0.164) 1.765 5.883 ( -0.525 1.595 -0.260) 1.699 6.395 ( 0.740 2.348 0.036) 2.462 6.444 ( -0.195 2.710 0.053) 2.717 6.904 ( 1.030 -4.388 -0.931) 4.602 6.947 ( -0.209 -5.889 1.325) 6.040 7.878 ( -1.944 -1.748 1.015) 2.805 7.980 ( -1.741 -2.555 -0.894) 3.218 8.457 ( -0.628 -2.635 0.042) 2.709 8.471 ( 0.799 0.953 0.259) 1.270 8.516 ( -0.651 0.163 0.374) 0.768 8.595 ( 0.574 2.868 -0.769) 3.024 9.458 ( 0.935 -1.997 0.243) 2.219 9.530 ( 0.969 -2.199 -0.238) 2.415 10.292 ( 0.021 1.316 -0.004) 1.316 10.421 ( -0.094 -0.034 -0.006) 0.100 12.226 ( -0.240 -1.317 -0.351) 1.384 12.259 ( -0.453 -1.678 0.392) 1.782 13.028 ( 0.938 -0.355 0.004) 1.003 13.043 ( 0.774 -0.588 0.031) 0.972 13.173 ( 0.194 -0.833 0.037) 0.856 13.175 ( 0.475 -0.727 0.114) 0.876 13.245 ( 0.196 2.051 -0.101) 2.062 13.254 ( 0.155 1.521 0.049) 1.530 13.741 ( 0.230 -3.015 -0.223) 3.032 13.783 ( -0.140 -3.632 -0.075) 3.635 13.968 ( -0.328 -1.574 -0.204) 1.621 13.993 ( -0.190 -1.828 0.353) 1.872 14.148 ( -0.244 2.163 -0.002) 2.177 14.163 ( -0.202 2.164 0.060) 2.174 ======================= Grid point 75 (33/72) ======================= q-point: (-0.50 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 2.241 10.112 3.505) 10.935 0.900 ( -1.875 5.567 1.646) 6.101 1.358 ( -3.904 0.861 2.803) 4.883 1.550 ( 3.602 9.886 -0.332) 10.527 1.636 ( -2.093 12.043 0.007) 12.223 1.663 ( 2.630 7.956 0.990) 8.437 1.737 ( 8.604 -2.833 -7.049) 11.478 1.849 ( -3.487 -0.708 -6.684) 7.572 1.872 ( -9.535 2.033 -1.472) 9.860 2.025 ( -0.107 -1.727 1.834) 2.522 2.068 ( 1.316 -3.283 1.595) 3.880 2.157 ( 4.266 0.660 0.390) 4.334 2.192 ( 3.625 -0.180 4.002) 5.403 2.205 ( -2.902 -0.808 -0.380) 3.036 2.282 ( 1.610 0.749 5.013) 5.318 2.372 ( 0.303 -0.351 0.377) 0.597 2.458 ( -5.207 4.887 -0.803) 7.186 2.568 ( 0.830 4.741 -4.695) 6.723 2.625 ( 0.418 4.609 -3.533) 5.822 2.985 ( -4.546 -3.375 7.729) 9.581 3.138 ( 1.977 -0.540 1.853) 2.763 3.334 ( -5.060 -2.175 -2.356) 5.990 3.465 ( 3.185 -1.307 -2.607) 4.318 3.555 ( 2.079 0.240 0.456) 2.142 3.643 ( 0.312 5.671 0.806) 5.737 3.692 ( 0.995 8.295 -2.186) 8.635 3.875 ( 0.358 2.069 2.458) 3.232 4.103 ( -0.637 -1.602 0.013) 1.724 4.331 ( -0.538 -1.062 -0.091) 1.194 4.420 ( 1.268 -3.704 -1.095) 4.065 5.872 ( -0.113 1.572 0.031) 1.576 5.879 ( 0.160 1.580 -0.147) 1.595 6.408 ( 0.581 2.274 -0.219) 2.358 6.436 ( -0.602 2.609 0.302) 2.694 6.910 ( -0.377 -4.225 -0.395) 4.260 6.950 ( 0.348 -5.986 0.934) 6.069 7.858 ( -0.055 -1.847 1.045) 2.123 7.960 ( 0.035 -2.584 -0.956) 2.755 8.450 ( -0.030 -2.923 0.118) 2.926 8.476 ( 0.014 -0.232 -0.047) 0.237 8.515 ( 0.142 1.150 0.716) 1.362 8.600 ( -0.035 2.971 -0.885) 3.100 9.471 ( 0.281 -2.040 0.488) 2.116 9.536 ( -0.364 -2.233 -0.500) 2.317 10.292 ( 0.025 1.320 -0.006) 1.320 10.420 ( -0.020 -0.105 0.003) 0.107 12.225 ( 0.228 -1.341 -0.471) 1.439 12.252 ( -0.216 -1.649 0.508) 1.739 13.039 ( 0.005 -0.355 0.007) 0.355 13.051 ( 0.039 -0.627 0.056) 0.631 13.174 ( -0.170 -0.923 0.062) 0.940 13.182 ( 0.207 -0.444 0.113) 0.502 13.246 ( -0.057 2.110 -0.094) 2.113 13.255 ( -0.016 1.371 -0.031) 1.372 13.742 ( -0.076 -3.017 -0.160) 3.022 13.781 ( 0.011 -3.664 -0.118) 3.666 13.965 ( 0.099 -1.594 -0.317) 1.628 13.992 ( -0.080 -1.883 0.422) 1.932 14.146 ( 0.075 1.963 0.060) 1.966 14.161 ( -0.061 2.235 0.008) 2.236 ======================= Grid point 76 (34/72) ======================= q-point: (-0.38 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( -2.534 4.003 4.051) 6.233 0.958 ( 4.143 9.736 1.286) 10.659 1.199 ( -11.129 1.173 -1.210) 11.256 1.512 ( -9.958 5.610 1.971) 11.598 1.579 ( -2.466 16.234 -2.374) 16.591 1.608 ( -11.462 1.032 -5.328) 12.681 1.684 ( 0.111 7.918 -0.998) 7.981 1.823 ( 2.930 1.426 2.680) 4.219 1.919 ( 8.611 -3.896 -4.466) 10.454 2.036 ( -3.285 1.488 0.540) 3.647 2.068 ( 0.019 -2.893 2.183) 3.624 2.163 ( -0.328 1.541 -0.807) 1.770 2.225 ( -4.056 1.711 1.043) 4.524 2.256 ( 1.991 -0.798 2.378) 3.202 2.335 ( 1.790 1.939 2.702) 3.777 2.393 ( 2.154 0.259 -0.651) 2.266 2.435 ( 6.943 1.091 4.114) 8.144 2.598 ( 3.381 5.613 -3.613) 7.483 2.658 ( 3.556 5.173 -2.608) 6.797 2.917 ( -2.479 -1.022 1.433) 3.040 3.130 ( -4.936 -1.790 -1.778) 5.543 3.305 ( 3.732 -1.670 2.759) 4.933 3.524 ( 3.186 -2.424 -1.758) 4.372 3.592 ( 0.692 0.994 1.751) 2.129 3.653 ( 0.835 4.143 -0.373) 4.242 3.705 ( 0.572 5.949 -1.726) 6.221 3.861 ( -1.963 2.672 1.844) 3.794 4.083 ( -1.905 -2.028 -0.081) 2.783 4.308 ( -1.207 -0.855 -0.375) 1.526 4.452 ( 2.237 -4.152 -0.392) 4.732 5.875 ( 0.392 1.491 0.038) 1.542 5.888 ( 0.702 1.777 -0.135) 1.916 6.416 ( 0.224 2.617 -0.016) 2.627 6.421 ( -0.805 2.478 0.105) 2.608 6.896 ( -0.716 -4.448 -0.608) 4.546 6.959 ( 0.323 -6.081 0.997) 6.171 7.879 ( 1.764 -1.794 1.030) 2.718 7.978 ( 1.812 -2.531 -0.907) 3.242 8.457 ( 0.590 -2.399 0.034) 2.470 8.468 ( -1.027 1.035 0.266) 1.482 8.527 ( 1.216 -0.127 0.476) 1.312 8.590 ( -0.747 2.797 -0.875) 3.024 9.469 ( -0.613 -2.005 0.371) 2.129 9.516 ( -1.412 -2.150 -0.360) 2.597 10.293 ( 0.041 1.365 -0.005) 1.366 10.420 ( 0.056 -0.064 -0.005) 0.085 12.232 ( 0.557 -1.381 -0.572) 1.595 12.253 ( 0.149 -1.621 0.613) 1.739 13.028 ( -0.933 -0.333 0.000) 0.990 13.044 ( -0.746 -0.601 0.036) 0.959 13.168 ( -0.425 -1.114 0.071) 1.195 13.183 ( -0.104 -0.505 0.086) 0.523 13.243 ( -0.205 2.146 -0.099) 2.158 13.253 ( -0.200 1.422 0.041) 1.436 13.737 ( -0.432 -2.896 -0.214) 2.936 13.782 ( 0.123 -3.704 -0.083) 3.707 13.972 ( 0.659 -1.575 -0.309) 1.735 13.990 ( -0.115 -1.814 0.459) 1.875 14.150 ( 0.283 1.880 -0.000) 1.901 14.162 ( 0.180 2.443 0.057) 2.450 ======================= Grid point 77 (35/72) ======================= q-point: (-0.25 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( -4.076 3.108 4.043) 6.528 0.877 ( -15.546 0.770 2.810) 15.816 1.090 ( 4.340 13.631 0.467) 14.313 1.255 ( -12.839 5.085 2.042) 13.960 1.451 ( -3.366 5.720 -9.358) 11.473 1.508 ( -3.439 12.347 -3.725) 13.348 1.709 ( 2.081 8.739 0.367) 8.991 1.796 ( -16.279 8.346 4.827) 18.919 1.932 ( 2.466 1.971 2.619) 4.101 2.013 ( 0.009 -3.655 1.753) 4.054 2.070 ( -0.302 3.077 -1.400) 3.394 2.148 ( 1.803 1.485 -2.445) 3.381 2.211 ( 3.366 1.185 2.512) 4.364 2.309 ( 2.561 -4.540 4.152) 6.664 2.396 ( 1.851 3.492 1.059) 4.091 2.447 ( 3.413 -1.632 -0.554) 3.824 2.587 ( 6.793 1.963 2.022) 7.354 2.689 ( 5.660 4.525 -2.634) 7.710 2.746 ( 5.112 3.936 -1.223) 6.566 2.835 ( -4.626 2.133 -9.326) 10.627 3.086 ( 0.642 -3.035 4.338) 5.333 3.365 ( 0.350 -3.206 0.411) 3.251 3.582 ( -1.452 1.740 3.484) 4.156 3.589 ( 2.677 -1.370 -4.321) 5.265 3.650 ( -0.766 6.099 -1.479) 6.323 3.710 ( -0.646 2.119 3.100) 3.810 3.838 ( 0.641 0.978 -0.305) 1.209 4.020 ( -4.005 -2.350 -0.387) 4.660 4.288 ( -0.818 -0.653 -0.438) 1.135 4.523 ( 5.111 -6.614 2.871) 8.838 5.886 ( 0.612 1.574 0.100) 1.692 5.905 ( 0.963 2.026 -0.157) 2.249 6.401 ( -1.065 2.964 0.821) 3.255 6.422 ( 0.267 2.668 -0.727) 2.778 6.882 ( -0.441 -4.526 -1.232) 4.712 6.964 ( -0.168 -7.034 1.275) 7.150 7.922 ( 2.152 -1.660 0.934) 2.874 8.020 ( 2.293 -2.476 -0.755) 3.458 8.435 ( -1.939 2.203 0.553) 2.986 8.472 ( 0.501 -1.357 -0.136) 1.453 8.557 ( 1.166 0.026 -0.236) 1.189 8.578 ( 0.227 1.229 -0.308) 1.288 9.450 ( -1.159 -1.861 -0.180) 2.200 9.485 ( -1.461 -2.026 0.224) 2.508 10.294 ( 0.052 1.435 0.004) 1.436 10.423 ( 0.215 0.113 -0.079) 0.255 12.243 ( 0.558 -1.406 -0.467) 1.583 12.259 ( 0.365 -1.615 0.522) 1.736 13.006 ( -1.237 -0.297 -0.002) 1.272 13.021 ( -1.454 -0.520 -0.012) 1.544 13.159 ( -0.373 -1.264 0.059) 1.319 13.180 ( -0.233 -0.906 0.001) 0.935 13.239 ( -0.199 2.081 -0.085) 2.093 13.249 ( -0.179 1.569 0.196) 1.591 13.725 ( -0.690 -2.571 -0.272) 2.676 13.785 ( 0.078 -3.716 -0.005) 3.717 13.984 ( 0.224 -1.828 0.036) 1.842 13.993 ( 0.662 -1.456 0.260) 1.620 14.157 ( 0.383 2.050 -0.073) 2.086 14.167 ( 0.348 2.591 0.081) 2.615 ======================= Grid point 78 (36/72) ======================= q-point: (-0.12 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( -10.264 1.688 10.244) 14.600 0.710 ( -8.346 7.974 12.496) 17.012 1.039 ( -3.714 8.637 1.580) 9.533 1.243 ( 2.488 15.792 -0.703) 16.002 1.332 ( -10.150 15.446 6.139) 19.476 1.466 ( 0.401 9.805 -6.738) 11.904 1.501 ( -6.254 8.394 -4.568) 11.421 1.766 ( 3.408 7.499 0.123) 8.238 1.937 ( -2.080 -1.160 0.488) 2.431 2.001 ( -1.658 2.127 -0.809) 2.816 2.053 ( 0.366 1.592 1.215) 2.036 2.230 ( 3.336 0.640 -2.841) 4.428 2.269 ( 2.104 1.386 1.724) 3.053 2.357 ( 2.514 -5.811 0.303) 6.339 2.434 ( 1.565 4.703 0.996) 5.056 2.495 ( 1.365 -1.747 -3.327) 3.998 2.708 ( 5.363 1.539 -1.275) 5.723 2.754 ( 0.752 4.987 -4.996) 7.099 2.801 ( 3.745 2.820 -1.197) 4.839 2.838 ( 3.542 2.466 -2.112) 4.805 3.112 ( 0.410 -1.938 3.798) 4.283 3.291 ( -6.736 -3.255 -2.744) 7.968 3.502 ( -5.669 -0.078 1.545) 5.877 3.614 ( 0.010 6.092 -0.467) 6.109 3.655 ( 0.358 8.303 -0.643) 8.335 3.725 ( 2.854 -2.936 0.419) 4.115 3.863 ( 0.542 -0.978 -1.205) 1.643 3.958 ( -1.249 -2.906 2.282) 3.900 4.271 ( -0.731 -0.342 -0.012) 0.807 4.658 ( 6.170 -13.476 8.479) 17.075 5.899 ( 0.604 1.838 0.130) 1.939 5.921 ( 0.548 1.992 -0.217) 2.077 6.384 ( -0.679 3.213 0.560) 3.331 6.427 ( 0.376 3.065 -0.580) 3.142 6.875 ( -0.156 -4.587 -1.550) 4.844 6.947 ( -2.125 -8.306 1.448) 8.695 7.960 ( 1.334 -1.595 0.785) 2.222 8.058 ( 1.515 -2.503 -0.585) 2.984 8.402 ( -1.366 2.741 0.704) 3.143 8.470 ( -0.517 0.591 -0.591) 0.983 8.573 ( 0.961 0.166 -0.364) 1.041 8.594 ( 0.661 -0.653 0.090) 0.934 9.428 ( -0.866 -1.693 -0.503) 1.967 9.463 ( -0.802 -1.932 0.527) 2.158 10.295 ( -0.022 1.431 0.026) 1.431 10.430 ( 0.520 0.401 -0.448) 0.795 12.252 ( 0.312 -1.419 -0.172) 1.463 12.267 ( 0.294 -1.623 0.243) 1.667 12.984 ( -0.851 -0.285 0.010) 0.897 12.993 ( -1.201 -0.421 -0.043) 1.274 13.154 ( -0.168 -1.278 0.005) 1.289 13.174 ( -0.317 -1.472 -0.120) 1.511 13.235 ( -0.125 2.099 0.033) 2.103 13.246 ( -0.138 1.459 0.149) 1.473 13.711 ( -0.528 -1.971 0.082) 2.042 13.785 ( 0.001 -3.613 0.041) 3.614 13.984 ( -0.089 -2.045 0.388) 2.083 14.011 ( 0.882 -1.450 0.097) 1.700 14.165 ( 0.417 2.199 -0.019) 2.238 14.174 ( 0.299 2.736 -0.131) 2.756 ======================= Grid point 79 (37/72) ======================= q-point: ( 0.00 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 4.469 7.126 10.104) 13.147 0.905 ( 4.003 12.248 0.639) 12.901 1.176 ( -14.077 11.406 1.368) 18.170 1.298 ( 2.708 4.718 -0.667) 5.481 1.603 ( 1.239 5.332 -9.254) 10.752 1.649 ( -0.827 8.923 0.577) 8.980 1.703 ( 2.960 7.268 5.365) 9.507 1.879 ( -1.857 1.494 4.928) 5.474 1.952 ( -1.285 1.502 2.467) 3.161 2.089 ( -0.162 3.584 -4.764) 5.964 2.106 ( 3.552 4.152 -0.065) 5.465 2.223 ( -1.076 -3.167 1.073) 3.513 2.365 ( 3.082 1.589 -1.761) 3.889 2.382 ( 0.055 8.986 1.357) 9.088 2.491 ( 2.006 -0.204 -6.250) 6.567 2.562 ( -0.394 5.302 0.936) 5.398 2.777 ( 0.315 0.352 -1.380) 1.459 2.804 ( -0.901 1.884 1.531) 2.589 2.847 ( -0.800 -1.999 -1.015) 2.380 2.952 ( -0.217 3.874 -4.132) 5.669 3.062 ( -1.075 -1.095 -2.293) 2.759 3.202 ( 4.507 -4.589 0.844) 6.487 3.407 ( -4.373 0.670 1.513) 4.676 3.647 ( 2.025 -5.654 -0.913) 6.074 3.771 ( 0.272 3.275 -0.179) 3.291 3.825 ( -3.670 1.037 3.683) 5.302 3.855 ( -1.185 6.077 -0.950) 6.263 3.920 ( 3.485 1.823 -0.884) 4.031 4.266 ( -0.200 0.694 0.056) 0.724 4.456 ( -1.300 -7.205 5.723) 9.293 5.953 ( 0.253 2.083 0.111) 2.102 5.961 ( -0.363 1.895 -0.039) 1.929 6.455 ( -0.283 3.762 -0.003) 3.773 6.510 ( 0.343 3.455 -0.179) 3.476 6.734 ( -1.212 -5.609 1.195) 5.862 6.782 ( 0.746 -6.072 -0.421) 6.132 7.938 ( -0.022 -1.539 0.575) 1.643 8.010 ( 0.114 -3.272 -0.583) 3.325 8.461 ( 0.080 3.578 0.335) 3.595 8.492 ( -0.013 1.324 -0.082) 1.326 8.576 ( -0.317 -0.816 -0.042) 0.876 8.588 ( 0.308 -0.014 -0.267) 0.408 9.374 ( -0.146 -2.176 -0.395) 2.216 9.405 ( 0.167 -2.852 0.391) 2.883 10.329 ( -0.112 1.938 0.182) 1.950 10.433 ( 0.090 -0.759 -0.496) 0.911 12.218 ( -0.118 -1.662 0.014) 1.666 12.231 ( 0.104 -2.007 0.055) 2.011 12.968 ( -0.037 -0.333 -0.005) 0.336 12.971 ( 0.029 -0.429 -0.061) 0.434 13.123 ( -0.025 -1.458 0.131) 1.464 13.129 ( -0.065 -1.666 -0.066) 1.669 13.282 ( -0.105 2.203 0.128) 2.209 13.287 ( 0.066 2.088 -0.096) 2.091 13.664 ( 0.134 -2.259 0.207) 2.272 13.703 ( 0.077 -3.774 -0.036) 3.775 13.953 ( -0.105 -0.674 0.151) 0.698 13.990 ( 0.045 -1.375 -0.024) 1.376 14.212 ( 0.065 1.675 0.172) 1.685 14.224 ( -0.062 1.574 -0.234) 1.592 ======================= Grid point 80 (38/72) ======================= q-point: ( 0.12 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 3.382 5.949 10.499) 12.533 0.895 ( -2.452 3.366 -2.491) 4.853 1.080 ( 7.529 16.267 5.687) 18.806 1.397 ( 6.432 1.557 -6.614) 9.357 1.562 ( -6.861 9.916 -0.190) 12.060 1.574 ( -0.709 6.770 -9.430) 11.630 1.819 ( 3.866 1.731 4.811) 6.410 1.858 ( -1.142 1.431 4.800) 5.137 2.000 ( 2.090 0.334 0.938) 2.316 2.032 ( 1.603 10.543 -0.801) 10.695 2.140 ( -1.395 1.953 -1.907) 3.066 2.227 ( 1.447 -1.090 2.478) 3.070 2.374 ( -1.090 10.110 1.593) 10.293 2.384 ( -1.115 1.663 0.188) 2.011 2.478 ( -2.981 4.647 -1.075) 5.625 2.564 ( 0.697 1.756 -3.474) 3.954 2.716 ( -7.540 -0.245 0.726) 7.579 2.820 ( -1.328 0.407 -1.137) 1.795 2.830 ( 3.897 -0.420 1.744) 4.290 2.925 ( -1.416 3.122 -4.143) 5.377 3.045 ( -0.108 -2.111 -0.621) 2.203 3.271 ( -0.382 -6.815 -2.363) 7.223 3.362 ( 1.024 -0.178 0.625) 1.213 3.668 ( -0.396 -5.284 1.567) 5.526 3.762 ( -2.328 0.068 0.700) 2.432 3.791 ( 1.729 4.679 -0.087) 4.989 3.843 ( 0.532 8.102 -0.029) 8.120 3.977 ( 2.642 0.723 -0.732) 2.835 4.258 ( -0.757 0.772 0.302) 1.123 4.422 ( -2.482 -4.835 3.977) 6.735 5.949 ( -0.658 2.238 0.183) 2.340 5.953 ( -0.438 1.878 -0.133) 1.933 6.450 ( -0.168 3.742 0.061) 3.747 6.515 ( 0.172 3.527 -0.138) 3.534 6.729 ( 0.601 -5.730 0.391) 5.775 6.798 ( 0.719 -6.318 0.170) 6.361 7.924 ( -1.500 -1.589 0.616) 2.271 7.996 ( -1.373 -3.333 -0.608) 3.656 8.473 ( 0.852 3.118 0.218) 3.240 8.482 ( -1.111 0.609 0.043) 1.267 8.558 ( -1.207 -0.437 -0.030) 1.284 8.599 ( 0.860 0.314 -0.335) 0.975 9.376 ( 0.428 -2.186 -0.263) 2.243 9.418 ( 1.059 -2.989 0.286) 3.183 10.327 ( -0.034 1.965 0.140) 1.971 10.429 ( -0.320 -0.627 -0.331) 0.778 12.212 ( -0.439 -1.585 -0.047) 1.645 12.230 ( -0.177 -2.073 0.108) 2.084 12.976 ( 0.843 -0.326 -0.015) 0.904 12.983 ( 1.065 -0.499 -0.053) 1.177 13.124 ( 0.257 -1.415 0.220) 1.455 13.134 ( 0.519 -1.522 -0.170) 1.617 13.282 ( 0.118 2.243 0.092) 2.248 13.290 ( 0.245 2.131 -0.010) 2.145 13.667 ( 0.088 -2.614 0.096) 2.617 13.704 ( -0.058 -3.842 -0.071) 3.843 13.950 ( -0.154 -0.707 0.135) 0.736 13.984 ( -0.636 -1.353 -0.014) 1.495 14.209 ( -0.400 1.631 0.128) 1.685 14.218 ( -0.427 1.577 -0.147) 1.640 ======================= Grid point 81 (39/72) ======================= q-point: ( 0.25 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( 3.309 8.867 3.484) 10.086 1.028 ( 7.988 0.173 3.348) 8.663 1.301 ( 11.147 9.440 2.255) 14.780 1.410 ( -6.725 10.714 -1.619) 12.753 1.513 ( 6.406 -0.750 -5.703) 8.609 1.587 ( 3.652 4.808 -4.581) 7.579 1.843 ( -0.394 2.960 1.259) 3.240 1.869 ( 1.448 -5.314 0.380) 5.521 1.944 ( -2.537 5.760 -0.502) 6.314 2.070 ( -3.994 -4.012 0.870) 5.728 2.189 ( 4.189 6.145 -0.771) 7.477 2.267 ( 1.419 6.046 2.066) 6.545 2.338 ( -2.930 12.068 2.910) 12.755 2.343 ( -2.608 0.635 2.479) 3.654 2.408 ( -3.421 5.434 0.701) 6.460 2.496 ( -6.660 2.140 -1.679) 7.194 2.573 ( -5.166 -1.576 2.196) 5.830 2.784 ( -1.647 4.169 -3.331) 5.585 2.839 ( -4.611 5.940 -0.733) 7.555 2.919 ( 1.893 -3.386 -0.608) 3.927 3.073 ( 1.775 -5.670 0.693) 5.982 3.256 ( 1.601 -5.751 -0.854) 6.031 3.384 ( 0.700 0.061 -1.278) 1.459 3.624 ( -3.838 -3.212 2.674) 5.674 3.739 ( -0.235 2.105 -0.374) 2.151 3.838 ( 2.509 5.751 -1.743) 6.512 3.881 ( 2.784 8.168 0.623) 8.652 4.030 ( 2.553 -1.855 -0.240) 3.165 4.248 ( 0.313 0.842 -0.177) 0.916 4.382 ( -2.015 -3.493 1.261) 4.225 5.935 ( -0.715 2.279 0.058) 2.389 5.939 ( -0.844 1.948 -0.064) 2.124 6.450 ( 0.226 3.536 0.003) 3.543 6.516 ( -0.037 3.499 0.007) 3.499 6.751 ( 1.295 -6.680 -0.158) 6.806 6.808 ( 0.165 -6.508 0.540) 6.532 7.884 ( -2.506 -1.674 0.692) 3.092 7.957 ( -2.292 -3.456 -0.658) 4.199 8.449 ( -1.929 -0.522 0.238) 2.013 8.484 ( -0.392 0.541 -0.276) 0.723 8.541 ( -0.006 1.646 0.540) 1.732 8.620 ( 1.229 1.019 -0.609) 1.709 9.390 ( 0.887 -2.257 -0.058) 2.426 9.444 ( 1.415 -3.220 0.105) 3.519 10.327 ( -0.002 1.936 0.070) 1.937 10.422 ( -0.331 -0.504 -0.120) 0.615 12.202 ( -0.500 -1.523 -0.146) 1.609 12.224 ( -0.416 -2.126 0.190) 2.174 12.998 ( 1.211 -0.341 -0.011) 1.258 13.008 ( 1.303 -0.604 -0.045) 1.437 13.134 ( 0.574 -1.321 0.332) 1.478 13.146 ( 0.623 -1.368 -0.295) 1.532 13.286 ( 0.272 2.286 0.068) 2.303 13.295 ( 0.281 2.193 0.033) 2.211 13.668 ( 0.066 -2.950 0.024) 2.951 13.701 ( -0.199 -3.930 -0.173) 3.939 13.947 ( -0.240 -0.901 0.062) 0.935 13.969 ( -0.787 -1.352 0.035) 1.565 14.198 ( -0.624 1.588 -0.020) 1.707 14.209 ( -0.452 1.437 0.070) 1.508 ======================= Grid point 82 (40/72) ======================= q-point: ( 0.38 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 6.596 8.521 3.535) 11.341 1.153 ( -0.417 6.069 0.033) 6.083 1.322 ( 3.659 2.755 -1.199) 4.735 1.472 ( 4.103 4.048 -0.419) 5.778 1.606 ( 3.821 -1.823 -1.824) 4.610 1.737 ( 9.097 -0.600 1.483) 9.236 1.827 ( -1.223 3.299 -1.183) 3.712 1.895 ( -0.305 5.269 0.711) 5.325 1.929 ( 3.195 -3.357 1.229) 4.795 2.038 ( 0.719 -0.311 0.459) 0.909 2.149 ( -6.401 -0.255 -0.857) 6.463 2.201 ( -6.385 4.324 -1.645) 7.885 2.245 ( -4.081 8.591 2.756) 9.903 2.316 ( -4.026 4.926 0.762) 6.407 2.330 ( -1.646 1.553 -0.947) 2.453 2.404 ( -4.410 3.911 3.278) 6.745 2.550 ( 2.022 0.913 -0.986) 2.428 2.714 ( -4.510 7.213 -1.077) 8.575 2.775 ( -1.092 4.959 -3.876) 6.388 2.937 ( -0.556 -3.701 2.837) 4.696 3.078 ( 0.302 -4.162 -0.907) 4.271 3.297 ( -0.265 -5.896 1.697) 6.141 3.425 ( 4.137 1.986 -2.798) 5.375 3.558 ( -2.370 -1.012 1.859) 3.177 3.744 ( 0.401 3.525 1.511) 3.856 3.871 ( 1.112 7.502 -2.346) 7.938 3.939 ( 2.716 7.810 0.213) 8.271 4.061 ( 0.514 -2.220 0.299) 2.298 4.277 ( 2.235 -0.872 -0.486) 2.447 4.348 ( -1.435 -3.056 -0.002) 3.377 5.923 ( -0.430 2.221 -0.044) 2.263 5.923 ( -0.682 2.059 -0.022) 2.169 6.458 ( 0.505 3.250 -0.274) 3.301 6.513 ( -0.353 3.434 0.297) 3.464 6.775 ( 1.142 -7.455 -0.098) 7.543 6.806 ( -0.410 -6.363 0.540) 6.399 7.837 ( -2.087 -1.811 0.758) 2.865 7.911 ( -1.866 -3.610 -0.724) 4.128 8.415 ( -1.272 -1.192 0.432) 1.796 8.462 ( -1.124 -1.437 -0.258) 1.843 8.556 ( 0.800 3.029 0.528) 3.177 8.641 ( 0.885 1.376 -0.760) 1.804 9.408 ( 0.848 -2.332 0.198) 2.489 9.468 ( 0.859 -3.387 -0.170) 3.498 10.327 ( 0.002 1.902 0.027) 1.902 10.416 ( -0.182 -0.500 -0.030) 0.533 12.194 ( -0.266 -1.515 -0.232) 1.556 12.216 ( -0.415 -2.126 0.263) 2.182 13.020 ( 0.907 -0.378 0.002) 0.983 13.029 ( 0.738 -0.650 -0.023) 0.984 13.145 ( 0.413 -1.248 0.354) 1.362 13.157 ( 0.510 -1.242 -0.313) 1.379 13.292 ( 0.212 2.330 0.024) 2.340 13.300 ( 0.141 2.266 0.014) 2.271 13.670 ( 0.075 -3.201 0.047) 3.202 13.696 ( -0.170 -3.987 -0.259) 3.999 13.940 ( -0.344 -1.009 -0.115) 1.072 13.957 ( -0.351 -1.482 0.184) 1.534 14.187 ( -0.420 1.493 -0.051) 1.552 14.201 ( -0.289 1.272 0.147) 1.313 ======================= Grid point 83 (41/72) ======================= q-point: (-0.50 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( -4.724 6.673 0.316) 8.182 1.094 ( 3.358 10.753 2.436) 11.525 1.382 ( -3.765 0.526 0.775) 3.880 1.575 ( 8.487 -4.186 -3.811) 10.202 1.669 ( 2.249 -0.905 1.366) 2.782 1.778 ( -2.336 0.929 -0.255) 2.527 1.831 ( 1.529 4.924 1.161) 5.285 1.881 ( -7.713 0.852 0.796) 7.800 1.943 ( -4.264 -1.426 3.726) 5.839 2.021 ( -1.627 2.403 -0.294) 2.917 2.113 ( 7.311 3.199 -1.937) 8.212 2.170 ( 3.835 -1.315 0.944) 4.162 2.194 ( -0.243 3.973 -0.614) 4.027 2.272 ( -0.584 9.468 0.288) 9.490 2.330 ( -1.723 1.155 3.773) 4.306 2.336 ( 1.264 3.204 1.257) 3.666 2.568 ( -1.799 3.111 -5.090) 6.231 2.650 ( 0.636 5.127 -3.221) 6.088 2.749 ( -0.429 5.202 -4.711) 7.031 2.900 ( -3.014 -4.421 4.696) 7.119 3.124 ( 3.042 -0.729 1.784) 3.600 3.258 ( -2.854 -4.695 -0.541) 5.521 3.462 ( -0.103 0.686 -0.702) 0.987 3.563 ( 1.847 -0.039 0.229) 1.861 3.749 ( -0.441 3.819 2.599) 4.641 3.877 ( 0.051 7.629 -2.740) 8.107 3.980 ( 1.058 7.505 -0.035) 7.580 4.061 ( -0.507 -1.478 0.482) 1.635 4.304 ( -0.205 -1.260 -0.232) 1.298 4.336 ( 0.826 -3.517 -0.321) 3.627 5.914 ( -0.169 2.169 -0.027) 2.175 5.920 ( 0.188 2.116 -0.065) 2.125 6.468 ( 0.575 3.053 -0.644) 3.172 6.504 ( -0.597 3.457 0.667) 3.571 6.791 ( -0.068 -7.785 0.195) 7.787 6.797 ( -0.007 -6.196 0.310) 6.204 7.815 ( -0.058 -1.906 0.788) 2.064 7.890 ( 0.038 -3.675 -0.760) 3.753 8.404 ( 0.033 -1.381 0.518) 1.475 8.451 ( 0.179 -1.707 -0.163) 1.724 8.564 ( -0.082 3.024 0.424) 3.055 8.648 ( -0.050 1.473 -0.813) 1.683 9.420 ( 0.238 -2.431 0.383) 2.472 9.474 ( -0.304 -3.370 -0.373) 3.405 10.328 ( 0.034 1.884 0.015) 1.885 10.414 ( -0.026 -0.511 -0.012) 0.512 12.192 ( 0.157 -1.563 -0.314) 1.602 12.210 ( -0.150 -2.078 0.340) 2.111 13.030 ( 0.019 -0.403 0.006) 0.403 13.036 ( 0.029 -0.648 -0.007) 0.649 13.149 ( -0.127 -1.165 0.281) 1.205 13.163 ( 0.131 -1.280 -0.236) 1.309 13.294 ( 0.011 2.346 0.008) 2.346 13.301 ( -0.069 2.319 -0.015) 2.320 13.670 ( -0.057 -3.286 0.065) 3.287 13.694 ( 0.021 -3.995 -0.283) 4.006 13.937 ( 0.078 -1.030 -0.198) 1.052 13.954 ( -0.064 -1.571 0.256) 1.593 14.183 ( -0.013 1.416 -0.039) 1.416 14.199 ( 0.020 1.227 0.151) 1.236 ======================= Grid point 84 (42/72) ======================= q-point: (-0.38 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( -4.629 4.924 2.781) 7.308 1.132 ( -6.488 2.910 1.420) 7.251 1.285 ( 1.089 8.804 -1.139) 8.944 1.571 ( -8.596 0.065 -1.116) 8.668 1.636 ( -6.733 3.990 -3.164) 8.442 1.788 ( -4.173 0.126 0.170) 4.178 1.801 ( 3.452 -0.599 0.515) 3.541 1.812 ( 0.635 -1.066 0.850) 1.504 1.901 ( 4.597 3.350 2.312) 6.140 2.076 ( 4.235 1.747 -0.006) 4.581 2.198 ( -1.108 0.114 0.321) 1.159 2.212 ( -0.527 7.914 -0.090) 7.932 2.230 ( 1.261 2.967 -1.549) 3.577 2.267 ( 3.552 4.301 1.989) 5.922 2.360 ( 2.860 -1.305 0.184) 3.149 2.422 ( 3.844 5.899 4.145) 8.170 2.491 ( -0.553 5.023 -1.194) 5.192 2.700 ( 2.386 3.256 -3.722) 5.491 2.773 ( 4.274 4.843 -3.547) 7.369 2.884 ( 1.404 -2.250 3.461) 4.360 3.093 ( -6.183 -1.078 -1.953) 6.573 3.254 ( 1.933 -3.357 2.900) 4.839 3.471 ( 1.754 -1.910 -1.552) 3.023 3.588 ( 0.364 -1.353 1.423) 1.998 3.741 ( -0.401 3.420 1.059) 3.602 3.859 ( -1.421 6.357 -2.539) 6.991 3.973 ( -1.740 7.381 0.222) 7.587 4.039 ( -1.960 -0.731 0.440) 2.138 4.290 ( -0.700 -0.693 -0.440) 1.079 4.360 ( 1.370 -3.875 -0.030) 4.110 5.916 ( 0.398 2.220 -0.033) 2.256 5.930 ( 0.785 2.016 -0.035) 2.163 6.476 ( 0.285 2.904 -0.899) 3.053 6.494 ( -0.466 3.704 0.922) 3.845 6.779 ( -0.683 -6.120 -0.190) 6.161 6.803 ( -0.013 -7.770 0.632) 7.796 7.837 ( 1.936 -1.838 0.770) 2.779 7.910 ( 1.929 -3.571 -0.735) 4.125 8.418 ( 1.288 -1.072 0.442) 1.733 8.467 ( 1.197 -1.279 -0.289) 1.775 8.556 ( -0.707 2.683 0.598) 2.838 8.636 ( -0.983 1.462 -0.812) 1.940 9.417 ( -0.553 -2.507 0.294) 2.584 9.457 ( -1.235 -3.187 -0.265) 3.428 10.329 ( 0.072 1.886 0.028) 1.887 10.415 ( 0.136 -0.493 -0.031) 0.513 12.198 ( 0.487 -1.632 -0.387) 1.747 12.212 ( 0.201 -2.020 0.418) 2.072 13.020 ( -0.884 -0.361 0.000) 0.955 13.030 ( -0.714 -0.676 -0.021) 0.984 13.142 ( -0.526 -1.132 0.238) 1.271 13.160 ( -0.356 -1.433 -0.198) 1.490 13.292 ( -0.190 2.346 0.027) 2.354 13.298 ( -0.204 2.294 0.011) 2.304 13.668 ( -0.166 -3.124 0.042) 3.129 13.696 ( 0.150 -3.972 -0.253) 3.983 13.944 ( 0.612 -1.068 -0.198) 1.246 13.954 ( 0.106 -1.453 0.267) 1.481 14.187 ( 0.362 1.447 -0.028) 1.492 14.203 ( 0.351 1.310 0.124) 1.362 ======================= Grid point 85 (43/72) ======================= q-point: (-0.25 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -6.960 3.577 -0.912) 7.879 0.914 ( -7.932 2.471 7.876) 11.448 1.347 ( -6.389 9.068 3.343) 11.585 1.431 ( 4.497 11.352 -2.261) 12.418 1.546 ( -0.549 5.118 -8.467) 9.909 1.656 ( -5.128 1.110 -4.626) 6.994 1.799 ( -2.723 -0.392 1.814) 3.295 1.937 ( 5.469 -2.323 0.956) 6.019 1.970 ( 1.071 0.147 1.749) 2.056 2.085 ( -7.317 11.033 1.885) 13.373 2.140 ( -2.939 -1.636 -1.526) 3.693 2.191 ( 4.172 3.657 -2.124) 5.940 2.249 ( -0.979 3.498 4.738) 5.970 2.346 ( 2.931 9.210 0.585) 9.683 2.417 ( 3.890 2.571 -0.970) 4.762 2.450 ( 1.623 0.978 4.417) 4.806 2.614 ( 7.972 1.296 1.608) 8.235 2.752 ( 3.743 0.667 -1.893) 4.248 2.851 ( 1.808 5.722 -0.656) 6.036 2.908 ( -0.813 4.304 -5.960) 7.396 3.010 ( 1.323 -3.867 2.083) 4.587 3.269 ( -1.432 -5.779 1.374) 6.111 3.526 ( 3.787 -3.591 -2.207) 5.667 3.572 ( -2.707 -1.790 2.780) 4.273 3.756 ( 2.205 2.121 -0.650) 3.128 3.817 ( -2.078 4.538 -1.148) 5.121 3.924 ( -2.708 7.464 -0.166) 7.941 3.983 ( -3.570 0.703 0.573) 3.684 4.279 ( -0.351 -0.050 -0.659) 0.748 4.394 ( 2.012 -4.935 1.527) 5.544 5.928 ( 0.727 2.235 0.012) 2.350 5.948 ( 0.919 1.883 -0.021) 2.095 6.471 ( -0.539 3.277 0.019) 3.321 6.494 ( 0.341 3.642 -0.012) 3.658 6.767 ( -0.364 -5.702 -0.580) 5.743 6.796 ( -0.802 -7.933 0.957) 8.031 7.884 ( 2.333 -1.682 0.699) 2.960 7.954 ( 2.388 -3.399 -0.659) 4.206 8.452 ( 1.851 -0.403 0.287) 1.916 8.481 ( -0.082 1.179 -0.300) 1.219 8.552 ( 0.510 0.668 0.641) 1.057 8.610 ( -1.274 1.260 -0.739) 1.939 9.402 ( -0.964 -2.450 -0.140) 2.637 9.430 ( -1.306 -2.981 0.191) 3.260 10.330 ( 0.047 1.882 0.073) 1.884 10.420 ( 0.333 -0.485 -0.125) 0.601 12.208 ( 0.522 -1.674 -0.317) 1.782 12.219 ( 0.384 -1.991 0.362) 2.060 12.999 ( -1.208 -0.322 -0.010) 1.250 13.009 ( -1.331 -0.624 -0.046) 1.471 13.132 ( -0.518 -1.220 0.230) 1.345 13.150 ( -0.614 -1.636 -0.198) 1.758 13.288 ( -0.229 2.320 0.085) 2.333 13.293 ( -0.255 2.193 0.015) 2.207 13.665 ( -0.160 -2.727 0.032) 2.732 13.699 ( 0.166 -3.908 -0.173) 3.915 13.952 ( 0.149 -1.114 0.063) 1.126 13.964 ( 0.884 -1.206 0.035) 1.495 14.196 ( 0.553 1.571 0.014) 1.666 14.212 ( 0.502 1.445 0.033) 1.531 ======================= Grid point 86 (44/72) ======================= q-point: (-0.12 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( -5.329 8.545 3.768) 10.752 0.878 ( -1.398 7.519 5.770) 9.581 1.243 ( -1.623 9.819 4.032) 10.738 1.460 ( -6.811 4.406 -3.585) 8.869 1.574 ( 0.831 5.757 -12.532) 13.816 1.607 ( 4.113 10.068 -0.478) 10.887 1.714 ( -4.063 4.458 6.056) 8.547 1.927 ( -3.966 2.646 3.295) 5.795 1.994 ( -0.829 -2.055 -1.374) 2.607 2.020 ( 1.833 10.232 3.934) 11.114 2.089 ( -0.161 -2.832 -3.312) 4.361 2.244 ( -0.986 0.071 3.673) 3.804 2.282 ( 4.844 1.663 -2.819) 5.846 2.369 ( 0.829 10.231 1.263) 10.342 2.469 ( 1.464 -0.325 -3.459) 3.770 2.527 ( 3.622 3.824 3.344) 6.239 2.757 ( 5.379 2.172 0.428) 5.817 2.793 ( -0.995 0.631 -0.497) 1.278 2.840 ( 1.524 1.584 -1.930) 2.925 2.934 ( 2.377 4.797 -4.779) 7.176 3.063 ( 2.005 -2.250 -0.120) 3.016 3.202 ( -4.264 -5.294 0.583) 6.823 3.497 ( -4.759 -0.611 2.054) 5.220 3.596 ( 3.305 -5.084 -1.865) 6.345 3.776 ( -0.714 2.893 -0.417) 3.009 3.832 ( 3.932 2.108 0.259) 4.469 3.878 ( -2.014 6.268 0.183) 6.587 3.911 ( -3.399 1.969 0.602) 3.974 4.271 ( -0.308 0.498 -0.477) 0.755 4.441 ( 1.676 -6.983 4.255) 8.347 5.943 ( 0.672 2.206 0.064) 2.307 5.962 ( 0.365 1.763 -0.019) 1.800 6.461 ( -0.431 3.660 0.149) 3.689 6.502 ( 0.448 3.518 -0.227) 3.553 6.759 ( -0.816 -5.786 0.290) 5.851 6.778 ( -0.662 -7.084 0.245) 7.119 7.923 ( 1.397 -1.561 0.610) 2.182 7.994 ( 1.553 -3.289 -0.592) 3.685 8.469 ( -0.752 3.146 0.153) 3.239 8.483 ( 1.028 0.640 0.090) 1.214 8.569 ( 0.771 -0.573 0.075) 0.963 8.590 ( -0.511 0.461 -0.420) 0.806 9.383 ( -0.701 -2.283 -0.426) 2.426 9.410 ( -0.711 -2.865 0.452) 2.987 10.330 ( -0.069 1.882 0.144) 1.889 10.427 ( 0.439 -0.609 -0.344) 0.826 12.216 ( 0.299 -1.688 -0.101) 1.718 12.226 ( 0.294 -1.984 0.162) 2.012 12.977 ( -0.853 -0.320 -0.011) 0.911 12.983 ( -1.085 -0.495 -0.057) 1.194 13.124 ( -0.228 -1.356 0.187) 1.388 13.137 ( -0.601 -1.776 -0.145) 1.881 13.284 ( -0.142 2.254 0.155) 2.264 13.288 ( -0.194 2.084 -0.082) 2.095 13.663 ( -0.038 -2.283 0.127) 2.287 13.701 ( 0.135 -3.817 -0.078) 3.821 13.954 ( -0.015 -0.857 0.143) 0.869 13.982 ( 0.752 -1.290 -0.019) 1.493 14.207 ( 0.454 1.669 0.098) 1.733 14.221 ( 0.353 1.544 -0.120) 1.588 ======================= Grid point 87 (45/72) ======================= q-point: ( 0.00 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 0.854 8.361 -1.243) 8.496 1.001 ( 0.643 -3.256 -7.211) 7.938 1.420 ( -0.275 8.712 0.477) 8.729 1.455 ( -3.692 13.977 0.030) 14.456 1.592 ( -1.062 -6.421 0.519) 6.529 1.693 ( 1.699 -4.907 -4.617) 6.949 1.848 ( -1.793 5.648 5.768) 8.269 1.914 ( -0.225 0.176 6.803) 6.809 1.952 ( 1.881 -0.810 1.101) 2.325 1.984 ( 1.579 -4.343 0.289) 4.631 2.221 ( 0.739 3.331 2.982) 4.531 2.236 ( -2.358 1.456 1.704) 3.253 2.399 ( 4.520 1.943 -3.818) 6.227 2.452 ( 4.217 -2.723 -5.693) 7.590 2.645 ( -1.923 9.032 0.703) 9.261 2.666 ( 0.191 4.767 0.632) 4.812 2.778 ( -1.943 -0.945 -0.239) 2.174 2.814 ( -2.418 -1.129 4.596) 5.315 2.818 ( -0.243 2.475 -0.504) 2.537 2.991 ( -0.061 -8.654 1.072) 8.720 3.044 ( -0.423 5.761 -2.584) 6.328 3.130 ( 1.535 -1.684 -3.501) 4.177 3.434 ( -1.768 2.737 -0.691) 3.331 3.528 ( 1.349 -5.463 -2.401) 6.118 3.769 ( -0.472 -0.297 1.044) 1.183 3.789 ( -0.732 -2.238 2.149) 3.188 3.993 ( -0.138 4.814 0.024) 4.816 4.015 ( 0.648 2.758 -1.127) 3.049 4.297 ( -0.035 2.146 0.118) 2.150 4.353 ( -0.085 -3.299 1.620) 3.677 5.989 ( 0.088 1.156 -0.026) 1.160 5.993 ( -0.114 0.864 -0.007) 0.871 6.516 ( -0.255 1.899 0.390) 1.955 6.547 ( 0.126 -0.630 -0.104) 0.651 6.655 ( -0.386 -0.693 0.592) 0.990 6.684 ( 0.477 -2.962 -0.438) 3.032 7.922 ( -0.001 0.163 0.206) 0.262 7.948 ( 0.054 -2.293 -0.252) 2.308 8.512 ( -0.008 0.779 0.047) 0.780 8.516 ( -0.015 0.786 -0.020) 0.787 8.572 ( -0.111 0.736 0.160) 0.761 8.587 ( 0.133 -0.275 -0.251) 0.395 9.339 ( -0.065 -0.751 -0.141) 0.767 9.351 ( 0.075 -1.834 0.181) 1.845 10.371 ( -0.039 1.961 0.081) 1.963 10.408 ( 0.029 -1.530 -0.132) 1.536 12.193 ( -0.044 -0.594 0.029) 0.597 12.197 ( 0.038 -1.005 0.037) 1.006 12.963 ( -0.021 -0.114 -0.029) 0.119 12.964 ( 0.008 -0.220 -0.050) 0.226 13.100 ( -0.038 -0.576 0.072) 0.581 13.102 ( 0.023 -0.752 -0.004) 0.753 13.317 ( -0.052 0.987 0.043) 0.989 13.319 ( 0.029 0.823 -0.019) 0.824 13.631 ( 0.030 -0.667 0.026) 0.669 13.642 ( 0.051 -1.806 -0.055) 1.808 13.950 ( -0.027 0.355 0.044) 0.359 13.965 ( 0.016 -1.007 -0.016) 1.007 14.238 ( 0.022 0.754 0.084) 0.759 14.243 ( -0.032 0.302 -0.036) 0.306 ======================= Grid point 88 (46/72) ======================= q-point: ( 0.12 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 3.851 3.279 1.769) 5.358 0.955 ( -2.036 -0.205 -3.971) 4.467 1.437 ( 2.117 10.690 1.847) 11.053 1.465 ( 3.682 11.125 -2.502) 11.983 1.581 ( 0.460 -4.950 -1.065) 5.084 1.726 ( 1.946 -0.861 -3.956) 4.492 1.774 ( -5.629 1.407 3.218) 6.635 1.872 ( -4.279 -3.255 3.877) 6.628 1.975 ( -1.389 -1.969 -2.812) 3.703 2.004 ( -0.605 -3.770 0.627) 3.869 2.251 ( 4.536 5.775 2.292) 7.693 2.282 ( 3.891 2.222 1.388) 4.691 2.443 ( 0.026 3.833 -0.422) 3.856 2.515 ( 1.887 -1.721 -3.303) 4.175 2.585 ( -4.830 4.503 1.001) 6.679 2.658 ( -1.150 4.218 1.232) 4.542 2.703 ( -4.853 1.147 2.746) 5.693 2.775 ( 1.340 -2.591 4.890) 5.694 2.853 ( 1.989 3.823 -1.081) 4.443 2.988 ( -3.373 3.669 -3.036) 5.837 3.013 ( 0.228 -4.362 -0.431) 4.389 3.104 ( -3.341 -6.076 -2.001) 7.217 3.420 ( 0.575 4.912 -1.374) 5.133 3.546 ( 0.441 -6.265 -0.816) 6.333 3.763 ( 0.042 0.738 0.613) 0.960 3.795 ( 1.438 -1.930 0.397) 2.439 4.004 ( 1.219 5.245 0.071) 5.385 4.037 ( 1.524 1.970 -0.647) 2.574 4.291 ( -0.604 2.208 0.018) 2.289 4.344 ( -1.041 -2.859 1.036) 3.214 5.986 ( -0.451 1.041 -0.121) 1.141 5.987 ( -0.489 1.051 0.069) 1.161 6.512 ( -0.141 2.103 0.299) 2.129 6.551 ( 0.275 -1.031 -0.040) 1.067 6.651 ( -0.096 -0.223 0.301) 0.386 6.692 ( 0.333 -3.472 -0.121) 3.490 7.907 ( -1.532 0.137 0.216) 1.553 7.933 ( -1.488 -2.327 -0.260) 2.774 8.494 ( -1.786 0.642 0.137) 1.903 8.505 ( -1.178 -0.157 -0.134) 1.196 8.575 ( 0.565 1.761 0.184) 1.859 8.600 ( 1.124 -0.443 -0.273) 1.239 9.344 ( 0.506 -0.554 -0.078) 0.755 9.361 ( 0.796 -2.074 0.142) 2.227 10.370 ( -0.066 1.952 0.068) 1.954 10.406 ( -0.159 -1.468 -0.097) 1.480 12.188 ( -0.351 -0.502 0.003) 0.613 12.195 ( -0.259 -1.095 0.054) 1.126 12.972 ( 0.871 -0.063 -0.034) 0.874 12.974 ( 0.955 -0.297 -0.047) 1.001 13.103 ( 0.399 -0.451 0.098) 0.610 13.108 ( 0.518 -0.833 -0.039) 0.982 13.319 ( 0.203 1.068 0.045) 1.088 13.322 ( 0.264 0.777 0.007) 0.820 13.630 ( -0.147 -0.729 0.010) 0.743 13.641 ( -0.147 -1.858 -0.085) 1.866 13.946 ( -0.362 0.258 0.038) 0.446 13.959 ( -0.551 -0.948 -0.015) 1.096 14.234 ( -0.458 0.692 0.077) 0.834 14.238 ( -0.473 0.334 -0.012) 0.579 ======================= Grid point 89 (47/72) ======================= q-point: ( 0.25 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 4.580 4.290 1.067) 6.366 1.024 ( 7.109 -0.799 3.916) 8.156 1.508 ( 4.372 4.733 0.298) 6.450 1.546 ( 2.983 8.281 -3.210) 9.369 1.560 ( -4.202 2.334 -2.446) 5.393 1.659 ( -2.443 1.181 0.647) 2.790 1.777 ( 2.005 -1.800 -0.779) 2.805 1.834 ( 2.647 -4.615 -0.926) 5.400 1.938 ( -1.603 -3.450 1.172) 3.981 1.967 ( -1.211 -2.299 -0.638) 2.676 2.289 ( -3.097 3.050 -2.034) 4.799 2.318 ( -2.527 0.047 -1.621) 3.002 2.425 ( -4.365 3.259 2.164) 5.862 2.463 ( -1.582 6.472 1.637) 6.861 2.496 ( -5.409 -3.229 2.066) 6.629 2.546 ( -5.029 0.032 0.876) 5.104 2.735 ( 1.877 14.739 3.503) 15.265 2.838 ( 1.439 -0.724 1.065) 1.931 2.858 ( -1.498 -0.720 0.781) 1.837 2.919 ( -2.704 2.587 -1.383) 3.989 2.998 ( -0.005 -1.407 -3.537) 3.807 3.070 ( 2.408 -10.551 1.401) 10.913 3.437 ( 1.128 4.030 -1.443) 4.427 3.536 ( -1.211 -4.845 0.528) 5.022 3.781 ( 1.576 2.503 -0.204) 2.965 3.843 ( 3.097 -3.007 -0.806) 4.392 4.040 ( 2.299 5.145 -0.011) 5.635 4.069 ( 1.700 2.223 -0.161) 2.803 4.277 ( -0.549 1.815 -0.291) 1.918 4.320 ( -1.302 -2.329 0.122) 2.671 5.973 ( -0.716 1.148 -0.185) 1.366 5.975 ( -0.664 1.080 0.079) 1.271 6.512 ( 0.113 2.311 0.146) 2.318 6.556 ( 0.270 -0.977 0.049) 1.014 6.652 ( 0.075 -0.741 0.123) 0.755 6.696 ( 0.039 -3.871 0.157) 3.875 7.865 ( -2.557 0.091 0.236) 2.569 7.892 ( -2.475 -2.401 -0.283) 3.460 8.450 ( -2.447 0.573 0.270) 2.527 8.469 ( -2.197 -1.121 -0.048) 2.467 8.595 ( 1.268 2.415 0.081) 2.729 8.626 ( 1.442 -0.508 -0.381) 1.576 9.358 ( 0.931 -0.344 0.006) 0.992 9.381 ( 1.161 -2.373 0.074) 2.643 10.368 ( -0.075 1.856 0.043) 1.858 10.402 ( -0.213 -1.309 -0.041) 1.327 12.180 ( -0.471 -0.435 -0.039) 0.642 12.188 ( -0.443 -1.163 0.076) 1.246 12.993 ( 1.201 -0.029 -0.030) 1.202 12.997 ( 1.231 -0.377 -0.045) 1.288 13.115 ( 0.660 -0.367 0.137) 0.767 13.120 ( 0.699 -0.849 -0.094) 1.104 13.325 ( 0.337 1.134 0.057) 1.184 13.329 ( 0.349 0.786 0.022) 0.860 13.626 ( -0.193 -0.860 -0.006) 0.882 13.637 ( -0.254 -1.894 -0.145) 1.917 13.937 ( -0.509 -0.016 0.016) 0.510 13.945 ( -0.740 -0.794 -0.006) 1.085 14.222 ( -0.670 0.668 0.034) 0.947 14.227 ( -0.615 0.270 0.071) 0.676 ======================= Grid point 90 (48/72) ======================= q-point: ( 0.38 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 7.092 5.651 2.052) 9.297 1.188 ( 7.818 -1.817 1.408) 8.149 1.417 ( -6.204 5.302 -3.621) 8.929 1.511 ( -4.886 -2.460 -3.107) 6.291 1.609 ( 4.601 3.723 2.966) 6.620 1.698 ( 4.662 -3.394 3.243) 6.617 1.869 ( 3.915 1.001 -0.013) 4.041 1.901 ( 1.676 -0.127 1.192) 2.061 1.926 ( 1.203 1.204 3.256) 3.674 1.994 ( 4.050 -3.274 -0.449) 5.228 2.155 ( -7.288 1.831 -1.418) 7.647 2.207 ( -6.443 -2.284 -1.140) 6.931 2.317 ( -4.636 1.032 2.333) 5.291 2.346 ( -8.463 -1.127 2.405) 8.870 2.459 ( 0.022 6.965 -1.348) 7.094 2.526 ( 1.163 0.528 -3.022) 3.281 2.671 ( -5.326 10.142 -0.863) 11.487 2.826 ( -2.623 -2.093 -0.716) 3.431 2.848 ( -0.998 2.717 -1.388) 3.210 2.854 ( -2.710 -0.036 -1.835) 3.273 3.045 ( 4.041 1.437 0.868) 4.376 3.149 ( 2.361 -7.421 2.614) 8.214 3.468 ( 2.281 2.248 -0.871) 3.319 3.520 ( 0.012 -2.447 0.917) 2.613 3.813 ( 1.214 3.554 0.787) 3.837 3.894 ( 1.718 -3.588 -0.826) 4.063 4.086 ( 2.129 4.562 -0.506) 5.059 4.100 ( 1.297 3.127 -0.118) 3.388 4.274 ( 0.326 0.563 -0.326) 0.728 4.297 ( -0.874 -1.687 -0.253) 1.917 5.960 ( -0.516 1.270 -0.186) 1.384 5.963 ( -0.473 1.100 0.016) 1.197 6.517 ( 0.318 2.369 -0.078) 2.392 6.560 ( 0.010 -0.338 0.240) 0.415 6.654 ( 0.190 -1.836 0.015) 1.845 6.694 ( -0.275 -4.032 0.368) 4.058 7.815 ( -2.142 0.055 0.259) 2.159 7.843 ( -2.044 -2.517 -0.309) 3.257 8.408 ( -1.583 0.435 0.463) 1.706 8.429 ( -1.535 -1.449 0.142) 2.116 8.618 ( 0.890 2.495 -0.111) 2.652 8.650 ( 0.952 -0.518 -0.497) 1.192 9.377 ( 0.791 -0.274 0.095) 0.843 9.402 ( 0.792 -2.516 -0.045) 2.638 10.367 ( -0.053 1.759 0.022) 1.760 10.399 ( -0.141 -1.191 -0.010) 1.199 12.171 ( -0.313 -0.436 -0.074) 0.542 12.179 ( -0.367 -1.164 0.096) 1.224 13.015 ( 0.846 -0.062 -0.019) 0.848 13.018 ( 0.773 -0.370 -0.036) 0.858 13.127 ( 0.481 -0.338 0.147) 0.606 13.133 ( 0.518 -0.827 -0.117) 0.983 13.331 ( 0.240 1.163 0.041) 1.188 13.335 ( 0.219 0.835 0.005) 0.863 13.623 ( -0.108 -1.023 0.000) 1.029 13.632 ( -0.180 -1.876 -0.180) 1.893 13.927 ( -0.413 -0.194 -0.043) 0.459 13.933 ( -0.445 -0.738 0.041) 0.863 14.210 ( -0.473 0.678 0.022) 0.827 14.216 ( -0.415 0.153 0.124) 0.459 ======================= Grid point 91 (49/72) ======================= q-point: (-0.50 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( -4.885 5.832 -1.849) 7.829 1.251 ( -0.932 0.998 -0.466) 1.442 1.374 ( 1.236 2.109 -0.759) 2.560 1.477 ( 5.367 -5.079 -0.964) 7.452 1.699 ( 3.591 3.666 5.373) 7.430 1.773 ( -0.184 -1.715 5.865) 6.114 1.839 ( -4.161 -0.724 0.461) 4.249 1.868 ( -5.792 -3.114 0.810) 6.626 1.975 ( 1.364 4.869 3.057) 5.909 2.038 ( 1.044 -0.905 2.529) 2.882 2.126 ( 0.525 -0.107 -0.964) 1.103 2.141 ( 1.895 -1.321 -1.411) 2.707 2.232 ( -0.085 0.967 0.205) 0.992 2.267 ( -0.665 -2.217 1.282) 2.645 2.494 ( 3.498 6.265 -3.098) 7.816 2.533 ( -1.130 5.083 -3.676) 6.373 2.619 ( 2.238 6.043 -2.628) 6.960 2.758 ( -2.895 1.211 -3.109) 4.417 2.799 ( -2.219 -2.543 1.112) 3.554 2.820 ( -1.027 0.713 -3.302) 3.530 3.116 ( 2.135 0.289 2.207) 3.084 3.159 ( -0.648 -3.986 1.465) 4.295 3.490 ( -0.562 1.987 0.362) 2.096 3.539 ( 0.810 -2.147 0.241) 2.307 3.823 ( -0.362 3.699 1.465) 3.996 3.905 ( -0.461 -3.445 -0.620) 3.531 4.112 ( 0.291 3.952 -0.427) 3.985 4.118 ( 0.498 3.828 -0.495) 3.891 4.284 ( 0.214 -0.532 -0.278) 0.637 4.288 ( 0.332 -1.067 -0.208) 1.137 5.954 ( -0.007 1.353 -0.173) 1.364 5.958 ( 0.027 1.079 -0.028) 1.080 6.523 ( 0.329 2.226 -0.283) 2.268 6.557 ( -0.328 0.463 0.445) 0.721 6.659 ( 0.304 -2.819 -0.134) 2.838 6.687 ( -0.444 -3.917 0.555) 3.981 7.792 ( -0.024 0.033 0.273) 0.276 7.821 ( 0.018 -2.571 -0.319) 2.590 8.394 ( 0.085 0.372 0.565) 0.682 8.415 ( 0.137 -1.526 0.241) 1.551 8.626 ( -0.081 2.493 -0.214) 2.504 8.659 ( -0.043 -0.519 -0.553) 0.760 9.386 ( 0.079 -0.414 0.158) 0.451 9.409 ( -0.145 -2.405 -0.130) 2.413 10.367 ( 0.014 1.708 0.015) 1.708 10.397 ( -0.013 -1.140 -0.003) 1.140 12.169 ( 0.056 -0.499 -0.105) 0.513 12.175 ( -0.054 -1.102 0.122) 1.110 13.024 ( 0.024 -0.127 -0.012) 0.130 13.026 ( 0.019 -0.311 -0.028) 0.313 13.132 ( -0.046 -0.299 0.129) 0.329 13.138 ( 0.031 -0.859 -0.104) 0.866 13.334 ( -0.006 1.154 0.030) 1.154 13.337 ( -0.034 0.885 -0.017) 0.886 13.622 ( -0.022 -1.088 0.005) 1.089 13.630 ( 0.014 -1.860 -0.185) 1.869 13.923 ( 0.033 -0.221 -0.076) 0.237 13.929 ( -0.024 -0.764 0.070) 0.767 14.205 ( -0.015 0.698 0.029) 0.699 14.212 ( 0.013 0.082 0.133) 0.157 ======================= Grid point 92 (50/72) ======================= q-point: (-0.38 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( -6.723 4.636 1.308) 8.271 1.113 ( -9.895 -3.110 0.978) 10.418 1.488 ( 7.983 8.418 -1.975) 11.768 1.589 ( 2.700 -0.371 -2.508) 3.704 1.680 ( -5.365 1.461 -0.625) 5.596 1.732 ( -5.275 -3.026 0.254) 6.087 1.771 ( 0.788 -1.057 3.551) 3.788 1.787 ( -1.320 -1.694 4.662) 5.133 1.998 ( -0.491 4.996 0.810) 5.085 2.075 ( 1.090 -1.662 1.010) 2.230 2.159 ( 3.694 -0.524 -1.900) 4.187 2.200 ( 4.982 -3.124 0.008) 5.880 2.278 ( 2.693 1.437 0.866) 3.173 2.318 ( 3.714 -2.140 2.311) 4.869 2.475 ( -2.883 7.852 -2.095) 8.623 2.545 ( 0.898 1.651 -2.382) 3.035 2.671 ( 1.833 9.202 -0.734) 9.411 2.754 ( 1.497 4.002 -1.811) 4.641 2.801 ( 3.960 -4.301 0.954) 5.924 2.839 ( 4.373 -0.875 -1.801) 4.810 3.100 ( -3.286 1.577 0.221) 3.652 3.164 ( -0.528 -4.500 2.328) 5.094 3.468 ( -0.654 1.946 -0.474) 2.107 3.535 ( -0.845 -3.489 0.507) 3.625 3.806 ( -1.379 3.149 0.662) 3.501 3.875 ( -2.302 -2.959 -0.771) 3.827 4.099 ( -1.381 4.011 -0.406) 4.261 4.108 ( -1.469 3.475 -0.075) 3.773 4.285 ( 0.189 0.260 -0.399) 0.512 4.302 ( 0.855 -1.609 -0.240) 1.838 5.958 ( 0.467 1.431 -0.143) 1.512 5.964 ( 0.574 0.932 -0.029) 1.095 6.528 ( 0.094 1.917 -0.232) 1.933 6.550 ( -0.372 0.827 0.399) 0.990 6.665 ( 0.282 -3.092 -0.322) 3.122 6.680 ( -0.418 -3.539 0.701) 3.632 7.815 ( 2.075 0.038 0.263) 2.092 7.843 ( 2.062 -2.487 -0.312) 3.246 8.413 ( 1.642 0.487 0.477) 1.778 8.435 ( 1.674 -1.470 0.151) 2.233 8.615 ( -0.955 2.468 -0.121) 2.649 8.647 ( -0.987 -0.486 -0.510) 1.213 9.380 ( -0.685 -0.667 0.130) 0.965 9.397 ( -0.971 -2.127 -0.079) 2.339 10.368 ( 0.080 1.705 0.023) 1.707 10.398 ( 0.121 -1.146 -0.011) 1.152 12.173 ( 0.392 -0.583 -0.130) 0.714 12.178 ( 0.288 -1.022 0.152) 1.073 13.015 ( -0.818 -0.071 -0.018) 0.822 13.019 ( -0.751 -0.371 -0.036) 0.838 13.126 ( -0.524 -0.261 0.117) 0.597 13.133 ( -0.483 -0.922 -0.087) 1.045 13.331 ( -0.233 1.119 0.050) 1.144 13.334 ( -0.248 0.897 -0.005) 0.931 13.622 ( 0.081 -0.991 -0.002) 0.994 13.631 ( 0.172 -1.875 -0.178) 1.892 13.929 ( 0.509 -0.307 -0.074) 0.599 13.932 ( 0.359 -0.637 0.071) 0.735 14.210 ( 0.438 0.739 0.035) 0.860 14.217 ( 0.438 0.086 0.111) 0.460 ======================= Grid point 93 (51/72) ======================= q-point: (-0.25 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( -5.463 2.785 0.048) 6.132 0.954 ( -3.175 0.582 3.650) 4.872 1.524 ( -5.051 7.923 2.882) 9.828 1.597 ( 0.321 4.352 -3.706) 5.725 1.637 ( -1.914 -2.574 -2.402) 4.007 1.690 ( 3.521 2.020 -2.897) 4.987 1.743 ( 0.282 1.545 2.746) 3.164 1.871 ( 4.441 -4.109 1.245) 6.177 1.965 ( -1.583 0.632 -2.600) 3.109 2.030 ( -4.068 -4.906 -2.369) 6.799 2.253 ( 2.878 2.108 -1.838) 4.013 2.259 ( 0.335 2.999 1.330) 3.298 2.312 ( -1.369 2.378 0.920) 2.894 2.366 ( 1.080 -2.201 2.216) 3.305 2.481 ( 4.820 4.340 2.676) 7.016 2.586 ( 5.525 -4.137 0.627) 6.930 2.701 ( 0.704 11.983 1.623) 12.113 2.793 ( 2.151 3.819 1.520) 4.639 2.897 ( 3.599 -2.288 0.369) 4.281 2.952 ( 5.849 0.296 -1.225) 5.983 3.019 ( -3.277 4.053 -1.702) 5.483 3.124 ( -3.307 -7.242 1.054) 8.031 3.478 ( 1.374 -0.155 -1.210) 1.838 3.519 ( -0.990 -3.027 -0.019) 3.185 3.783 ( -0.600 1.353 -0.223) 1.497 3.821 ( -2.462 -2.003 -0.725) 3.256 4.061 ( -2.160 3.881 -0.536) 4.474 4.063 ( -2.814 3.633 0.530) 4.626 4.289 ( 0.316 1.002 -0.481) 1.156 4.321 ( 1.021 -2.196 0.230) 2.433 5.970 ( 0.694 1.449 -0.085) 1.608 5.978 ( 0.735 0.747 -0.022) 1.048 6.526 ( -0.245 1.776 0.226) 1.807 6.546 ( -0.088 0.562 -0.041) 0.570 6.669 ( 0.073 -2.958 -0.011) 2.959 6.673 ( -0.243 -2.792 0.299) 2.819 7.864 ( 2.495 0.073 0.240) 2.507 7.891 ( 2.510 -2.353 -0.286) 3.452 8.455 ( 2.315 0.622 0.295) 2.415 8.474 ( 2.057 -1.067 -0.063) 2.318 8.592 ( -1.140 2.229 0.103) 2.506 8.622 ( -1.378 -0.375 -0.413) 1.486 9.363 ( -0.945 -0.839 -0.029) 1.264 9.375 ( -1.112 -1.877 0.109) 2.184 10.369 ( 0.084 1.756 0.045) 1.758 10.401 ( 0.216 -1.230 -0.043) 1.250 12.182 ( 0.475 -0.631 -0.102) 0.797 12.186 ( 0.427 -0.975 0.139) 1.074 12.994 ( -1.200 -0.044 -0.028) 1.201 12.998 ( -1.237 -0.366 -0.046) 1.291 13.114 ( -0.640 -0.316 0.116) 0.724 13.121 ( -0.705 -0.939 -0.074) 1.177 13.326 ( -0.308 1.063 0.077) 1.109 13.328 ( -0.333 0.877 0.003) 0.938 13.625 ( 0.181 -0.828 -0.003) 0.848 13.635 ( 0.241 -1.855 -0.147) 1.877 13.939 ( 0.469 -0.177 0.020) 0.501 13.944 ( 0.779 -0.657 -0.010) 1.019 14.221 ( 0.643 0.785 0.045) 1.016 14.228 ( 0.616 0.146 0.060) 0.636 ======================= Grid point 94 (52/72) ======================= q-point: (-0.12 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( -0.711 7.791 -1.166) 7.910 0.963 ( 2.441 -0.755 -1.492) 2.958 1.447 ( -2.909 9.696 2.898) 10.530 1.548 ( -2.884 5.178 -2.964) 6.626 1.640 ( -4.274 -5.203 2.325) 7.124 1.661 ( 2.016 -0.751 -6.319) 6.675 1.828 ( 3.707 6.372 1.696) 7.565 1.919 ( 0.092 -1.126 -1.272) 1.701 1.929 ( -1.730 -3.122 3.612) 5.078 1.974 ( -0.807 -4.157 1.270) 4.421 2.222 ( -1.146 6.624 2.498) 7.171 2.280 ( -1.798 0.606 1.833) 2.639 2.313 ( 3.459 1.878 -2.688) 4.766 2.389 ( 2.334 -3.869 -2.499) 5.163 2.608 ( 5.513 4.449 1.414) 7.223 2.676 ( -0.419 5.811 0.202) 5.830 2.740 ( 4.495 2.850 2.771) 6.000 2.815 ( -0.256 2.056 2.811) 3.493 2.884 ( -3.393 -0.039 0.351) 3.411 3.021 ( 2.319 4.404 -2.644) 5.636 3.029 ( -1.460 -6.876 -0.186) 7.032 3.079 ( 2.291 -1.619 -1.783) 3.324 3.479 ( -2.153 -0.418 0.284) 2.212 3.508 ( 1.127 -3.027 -3.311) 4.626 3.778 ( -0.515 -0.340 0.012) 0.617 3.794 ( -0.186 -2.028 1.228) 2.378 4.013 ( -1.994 4.375 0.516) 4.836 4.023 ( -1.254 3.516 -0.919) 3.844 4.294 ( 0.235 1.690 -0.193) 1.717 4.342 ( 0.849 -3.013 1.175) 3.344 5.983 ( 0.527 1.345 -0.038) 1.445 5.990 ( 0.403 0.703 -0.014) 0.810 6.521 ( -0.297 1.821 0.436) 1.896 6.545 ( 0.038 -0.040 -0.197) 0.205 6.663 ( -0.514 -1.933 0.848) 2.172 6.676 ( 0.393 -2.630 -0.647) 2.737 7.906 ( 1.510 0.132 0.216) 1.532 7.932 ( 1.573 -2.288 -0.260) 2.789 8.496 ( 1.594 0.642 0.169) 1.726 8.506 ( 1.008 0.101 -0.167) 1.027 8.576 ( -0.460 1.336 0.231) 1.431 8.596 ( -0.948 -0.232 -0.319) 1.027 9.346 ( -0.612 -0.846 -0.151) 1.055 9.357 ( -0.639 -1.778 0.215) 1.902 10.371 ( 0.021 1.863 0.071) 1.865 10.406 ( 0.200 -1.403 -0.101) 1.421 12.190 ( 0.297 -0.639 -0.016) 0.704 12.193 ( 0.300 -0.965 0.073) 1.013 12.972 ( -0.886 -0.082 -0.032) 0.890 12.974 ( -0.965 -0.275 -0.048) 1.005 13.104 ( -0.384 -0.466 0.102) 0.613 13.108 ( -0.540 -0.859 -0.043) 1.015 13.320 ( -0.221 0.984 0.085) 1.012 13.322 ( -0.243 0.865 -0.032) 0.899 13.629 ( 0.174 -0.698 0.014) 0.720 13.640 ( 0.202 -1.811 -0.088) 1.824 13.947 ( 0.312 0.172 0.041) 0.359 13.959 ( 0.588 -0.885 -0.017) 1.062 14.233 ( 0.478 0.795 0.064) 0.929 14.239 ( 0.426 0.229 0.000) 0.484 ======================= Grid point 119 (53/72) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( -0.000 0.000 0.000) 0.000 0.754 ( 0.000 0.000 0.000) 0.000 0.962 ( -0.000 0.000 0.000) 0.000 0.999 ( -0.000 0.000 0.000) 0.000 1.092 ( -0.000 0.000 0.000) 0.000 1.221 ( -0.000 0.000 0.000) 0.000 1.603 ( -0.000 0.000 0.000) 0.000 1.742 ( 0.000 0.000 0.000) 0.000 1.797 ( -0.000 0.000 -0.000) 0.000 1.862 ( -0.000 0.000 0.000) 0.000 2.043 ( -0.000 0.000 0.000) 0.000 2.054 ( -0.000 0.000 0.000) 0.000 2.291 ( -0.000 0.000 0.000) 0.000 2.377 ( -0.000 0.000 0.000) 0.000 2.467 ( -0.000 0.000 0.000) 0.000 2.532 ( -0.000 0.000 0.000) 0.000 2.672 ( -0.000 0.000 0.000) 0.000 2.743 ( 0.000 0.000 -0.000) 0.000 2.769 ( -0.000 0.000 0.000) 0.000 2.861 ( -0.000 0.000 0.000) 0.000 3.207 ( 0.000 0.000 -0.000) 0.000 3.219 ( -0.000 0.000 0.000) 0.000 3.416 ( 0.000 0.000 0.000) 0.000 3.526 ( 0.000 0.000 -0.000) 0.000 3.552 ( -0.000 0.000 0.000) 0.000 3.803 ( -0.000 0.000 0.000) 0.000 3.868 ( -0.000 0.000 0.000) 0.000 4.024 ( -0.000 0.000 0.000) 0.000 4.308 ( -0.000 0.000 0.000) 0.000 5.053 ( -0.000 0.000 0.000) 0.000 5.876 ( -0.000 0.000 0.000) 0.000 5.898 ( -0.000 0.000 0.000) 0.000 6.352 ( -0.000 0.000 0.000) 0.000 6.378 ( -0.000 0.000 -0.000) 0.000 6.891 ( -0.000 0.000 0.000) 0.000 7.002 ( 0.000 0.000 0.000) 0.000 8.002 ( -0.000 0.000 0.000) 0.000 8.096 ( -0.000 0.000 0.000) 0.000 8.373 ( -0.000 0.000 0.000) 0.000 8.428 ( -0.000 0.000 0.000) 0.000 8.598 ( 0.000 0.000 0.000) 0.000 8.601 ( -0.000 0.000 0.000) 0.000 9.429 ( 0.000 0.000 0.000) 0.000 9.483 ( -0.000 0.000 0.000) 0.000 10.275 ( -0.000 0.000 0.000) 0.000 10.421 ( -0.000 0.000 0.000) 0.000 12.269 ( 0.000 0.000 0.000) 0.000 12.292 ( -0.000 0.000 0.000) 0.000 12.979 ( 0.000 0.000 0.000) 0.000 12.984 ( 0.000 0.000 0.000) 0.000 13.161 ( -0.000 0.000 0.000) 0.000 13.195 ( -0.000 0.000 0.000) 0.000 13.202 ( -0.000 0.000 0.000) 0.000 13.228 ( -0.000 0.000 0.000) 0.000 13.741 ( -0.000 0.000 0.000) 0.000 13.828 ( -0.000 0.000 0.000) 0.000 14.027 ( 0.000 0.000 0.000) 0.000 14.049 ( -0.000 0.000 0.000) 0.000 14.124 ( 0.000 0.000 0.000) 0.000 14.141 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 121 (54/72) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 2.534 0.000 9.892) 10.212 0.918 ( 11.997 0.000 -4.241) 12.725 0.971 ( 2.817 0.000 -8.332) 8.796 0.983 ( -0.265 0.000 -0.903) 0.941 1.011 ( -4.600 0.000 9.331) 10.403 1.247 ( 2.756 0.000 -1.404) 3.093 1.704 ( -3.055 0.000 -0.903) 3.186 1.711 ( 10.226 0.000 -9.100) 13.689 1.894 ( 2.823 0.000 1.984) 3.450 1.930 ( 8.498 0.000 8.052) 11.707 2.040 ( -0.037 0.000 1.203) 1.203 2.073 ( 1.720 0.000 -0.433) 1.773 2.257 ( -3.158 0.000 -0.678) 3.229 2.352 ( -2.372 0.000 -0.389) 2.403 2.403 ( -1.728 0.000 -1.423) 2.239 2.565 ( -0.033 0.000 0.767) 0.768 2.637 ( -3.540 0.000 1.505) 3.846 2.707 ( -3.358 0.000 -1.531) 3.690 2.765 ( -4.572 0.000 -4.633) 6.509 2.817 ( -1.059 0.000 0.043) 1.060 3.214 ( 3.875 0.000 3.551) 5.256 3.289 ( 2.563 0.000 -4.903) 5.533 3.454 ( 2.855 0.000 2.520) 3.809 3.529 ( 0.207 0.000 0.603) 0.638 3.556 ( 0.468 0.000 -0.587) 0.751 3.802 ( 0.288 0.000 -1.445) 1.474 3.850 ( -2.360 0.000 1.318) 2.703 4.025 ( 1.305 0.000 -1.558) 2.033 4.299 ( -0.699 0.000 -1.124) 1.324 4.878 ( -14.906 0.000 4.369) 15.533 5.874 ( -0.175 0.000 0.094) 0.198 5.891 ( -0.664 0.000 -0.007) 0.664 6.357 ( 0.385 0.000 0.767) 0.858 6.383 ( 0.557 0.000 -0.826) 0.996 6.890 ( 0.452 0.000 1.027) 1.122 7.032 ( 1.422 0.000 1.881) 2.358 7.990 ( -1.183 0.000 -0.132) 1.191 8.079 ( -1.639 0.000 0.122) 1.643 8.389 ( 1.539 0.000 -0.215) 1.554 8.443 ( 1.384 0.000 0.223) 1.401 8.573 ( -1.759 0.000 -0.149) 1.765 8.600 ( -0.738 0.000 0.178) 0.759 9.438 ( 0.872 0.000 0.230) 0.902 9.494 ( 1.062 0.000 -0.271) 1.096 10.275 ( 0.031 0.000 0.011) 0.033 10.421 ( 0.007 0.000 -0.013) 0.014 12.263 ( -0.572 0.000 0.190) 0.602 12.291 ( -0.064 0.000 -0.169) 0.180 12.987 ( 0.850 0.000 0.015) 0.850 12.997 ( 1.246 0.000 0.001) 1.246 13.163 ( 0.179 0.000 0.124) 0.218 13.195 ( 0.025 0.000 -0.150) 0.153 13.202 ( 0.173 0.000 0.456) 0.488 13.232 ( 0.204 0.000 0.217) 0.298 13.743 ( 0.451 0.000 -0.765) 0.888 13.830 ( 0.096 0.000 -0.082) 0.126 14.021 ( -0.518 0.000 0.220) 0.563 14.038 ( -0.828 0.000 -0.128) 0.837 14.122 ( -0.176 0.000 -0.016) 0.176 14.141 ( -0.102 0.000 0.043) 0.111 ======================= Grid point 122 (55/72) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 4.224 0.000 7.446) 8.560 0.927 ( -2.553 0.000 -0.216) 2.563 1.005 ( 7.351 0.000 -7.589) 10.566 1.145 ( 11.595 0.000 8.540) 14.401 1.179 ( 9.595 0.000 -0.032) 9.595 1.338 ( 7.854 0.000 -4.062) 8.842 1.643 ( -2.143 0.000 -1.677) 2.721 1.873 ( 4.000 0.000 2.625) 4.785 1.978 ( 5.133 0.000 2.542) 5.727 1.989 ( -1.935 0.000 -4.636) 5.024 2.072 ( 0.472 0.000 -2.179) 2.229 2.106 ( 1.271 0.000 0.060) 1.272 2.235 ( 2.493 0.000 3.920) 4.645 2.286 ( -4.103 0.000 -0.784) 4.177 2.406 ( -0.619 0.000 -1.715) 1.823 2.515 ( -3.062 0.000 1.487) 3.404 2.548 ( -5.298 0.000 2.669) 5.932 2.611 ( -5.660 0.000 -2.831) 6.328 2.646 ( -5.266 0.000 -0.311) 5.276 2.820 ( 3.516 0.000 -7.742) 8.503 3.246 ( -1.159 0.000 -4.420) 4.569 3.363 ( 3.984 0.000 4.713) 6.171 3.481 ( -1.121 0.000 4.417) 4.557 3.535 ( 0.275 0.000 0.819) 0.864 3.567 ( 0.685 0.000 -0.781) 1.039 3.756 ( -6.711 0.000 1.401) 6.856 3.825 ( 2.037 0.000 -0.795) 2.187 4.095 ( 5.148 0.000 -4.087) 6.573 4.282 ( -0.634 0.000 1.213) 1.369 4.606 ( -11.048 0.000 3.445) 11.572 5.869 ( -0.332 0.000 0.163) 0.370 5.875 ( -0.872 0.000 -0.059) 0.874 6.368 ( 0.541 0.000 0.974) 1.114 6.395 ( 0.682 0.000 -1.043) 1.246 6.912 ( 1.342 0.000 0.217) 1.359 7.045 ( -0.199 0.000 1.184) 1.200 7.956 ( -2.078 0.000 -0.006) 2.078 8.037 ( -2.396 0.000 -0.063) 2.397 8.428 ( 2.214 0.000 -0.290) 2.233 8.478 ( 1.930 0.000 0.302) 1.953 8.535 ( -1.797 0.000 -0.052) 1.798 8.574 ( -1.824 0.000 0.213) 1.836 9.462 ( 1.396 0.000 0.411) 1.455 9.520 ( 1.415 0.000 -0.572) 1.526 10.276 ( 0.043 0.000 0.015) 0.045 10.421 ( 0.004 0.000 -0.018) 0.018 12.250 ( -0.670 0.000 0.251) 0.716 12.287 ( -0.283 0.000 -0.221) 0.359 13.009 ( 1.246 0.000 -0.003) 1.246 13.027 ( 1.532 0.000 0.047) 1.533 13.168 ( 0.291 0.000 0.232) 0.372 13.195 ( -0.009 0.000 -0.274) 0.274 13.211 ( 0.543 0.000 0.392) 0.670 13.234 ( 0.026 0.000 -0.052) 0.058 13.755 ( 0.739 0.000 -0.496) 0.890 13.830 ( -0.123 0.000 -0.001) 0.123 14.007 ( -0.907 0.000 0.272) 0.946 14.026 ( -0.294 0.000 -0.228) 0.372 14.118 ( -0.120 0.000 0.094) 0.153 14.137 ( -0.262 0.000 -0.053) 0.267 ======================= Grid point 123 (56/72) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 1.737 0.000 3.683) 4.072 0.878 ( -2.066 0.000 -0.211) 2.076 1.230 ( 14.510 0.000 -5.155) 15.399 1.292 ( 3.120 0.000 1.332) 3.392 1.419 ( 12.994 0.000 5.250) 14.015 1.475 ( 2.497 0.000 -1.611) 2.972 1.677 ( 7.565 0.000 -3.302) 8.255 1.813 ( -8.738 0.000 6.536) 10.912 1.899 ( -6.241 0.000 -6.682) 9.144 2.084 ( 2.972 0.000 0.205) 2.979 2.123 ( 5.435 0.000 1.053) 5.536 2.134 ( 2.955 0.000 2.899) 4.139 2.186 ( -5.487 0.000 -0.568) 5.517 2.278 ( -0.214 0.000 -1.909) 1.921 2.347 ( -2.551 0.000 2.100) 3.305 2.441 ( -4.683 0.000 -1.502) 4.918 2.453 ( -4.932 0.000 3.469) 6.030 2.489 ( -4.861 0.000 -4.291) 6.484 2.575 ( -3.050 0.000 0.039) 3.050 2.982 ( 12.805 0.000 -4.979) 13.739 3.203 ( -1.625 0.000 -4.862) 5.127 3.384 ( -2.087 0.000 -2.010) 2.897 3.456 ( -2.760 0.000 9.293) 9.694 3.541 ( 0.165 0.000 0.582) 0.605 3.578 ( 0.506 0.000 -0.540) 0.740 3.619 ( -6.234 0.000 2.200) 6.611 3.873 ( 2.431 0.000 -0.376) 2.459 4.142 ( -0.172 0.000 -2.030) 2.038 4.304 ( 2.617 0.000 0.477) 2.660 4.472 ( -3.542 0.000 1.624) 3.897 5.859 ( -0.575 0.000 0.004) 0.575 5.863 ( -0.292 0.000 0.058) 0.298 6.379 ( 0.375 0.000 0.637) 0.739 6.405 ( 0.421 0.000 -0.677) 0.797 6.937 ( 1.048 0.000 -0.164) 1.061 7.038 ( -0.494 0.000 0.427) 0.653 7.916 ( -1.721 0.000 0.076) 1.722 7.992 ( -1.855 0.000 -0.096) 1.857 8.467 ( 1.593 0.000 -0.201) 1.605 8.508 ( -0.725 0.000 -0.006) 0.725 8.513 ( 1.342 0.000 0.209) 1.358 8.536 ( -1.803 0.000 0.121) 1.807 9.489 ( 1.131 0.000 0.465) 1.223 9.543 ( 0.927 0.000 -0.590) 1.099 10.277 ( 0.029 0.000 0.011) 0.031 10.421 ( -0.001 0.000 -0.012) 0.012 12.239 ( -0.439 0.000 0.187) 0.477 12.281 ( -0.278 0.000 -0.165) 0.324 13.032 ( 0.955 0.000 -0.003) 0.955 13.052 ( 0.837 0.000 0.053) 0.838 13.174 ( 0.264 0.000 0.254) 0.366 13.193 ( -0.070 0.000 -0.286) 0.295 13.222 ( 0.422 0.000 0.112) 0.437 13.236 ( 0.126 0.000 -0.052) 0.136 13.768 ( 0.505 0.000 -0.189) 0.539 13.826 ( -0.185 0.000 0.026) 0.186 13.992 ( -0.589 0.000 0.105) 0.598 14.023 ( 0.004 0.000 -0.085) 0.085 14.118 ( 0.078 0.000 0.220) 0.233 14.131 ( -0.341 0.000 -0.188) 0.389 ======================= Grid point 124 (57/72) ======================= q-point: ( 0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( -0.000 0.000 0.000) 0.000 0.854 ( -0.000 0.000 0.000) 0.000 1.326 ( -0.000 0.000 0.000) 0.000 1.446 ( -0.000 0.000 0.000) 0.000 1.480 ( -0.000 0.000 0.000) 0.000 1.580 ( 0.000 0.000 0.000) 0.000 1.695 ( -0.000 0.000 0.000) 0.000 1.771 ( -0.000 0.000 0.000) 0.000 1.798 ( -0.000 0.000 0.000) 0.000 2.079 ( -0.000 0.000 0.000) 0.000 2.111 ( -0.000 0.000 0.000) 0.000 2.216 ( -0.000 0.000 0.000) 0.000 2.217 ( -0.000 0.000 0.000) 0.000 2.250 ( 0.000 0.000 0.000) 0.000 2.322 ( -0.000 0.000 0.000) 0.000 2.372 ( -0.000 0.000 0.000) 0.000 2.384 ( -0.000 0.000 -0.000) 0.000 2.443 ( -0.000 0.000 0.000) 0.000 2.531 ( -0.000 0.000 0.000) 0.000 3.171 ( -0.000 0.000 0.000) 0.000 3.190 ( -0.000 0.000 0.000) 0.000 3.316 ( -0.000 0.000 0.000) 0.000 3.409 ( -0.000 0.000 0.000) 0.000 3.544 ( -0.000 0.000 0.000) 0.000 3.560 ( -0.000 0.000 0.000) 0.000 3.583 ( -0.000 0.000 0.000) 0.000 3.900 ( -0.000 0.000 0.000) 0.000 4.131 ( -0.000 0.000 0.000) 0.000 4.340 ( -0.000 0.000 0.000) 0.000 4.441 ( -0.000 0.000 0.000) 0.000 5.853 ( -0.000 0.000 0.000) 0.000 5.860 ( -0.000 0.000 0.000) 0.000 6.384 ( -0.000 0.000 0.000) 0.000 6.408 ( -0.000 0.000 0.000) 0.000 6.948 ( 0.000 0.000 0.000) 0.000 7.032 ( -0.000 0.000 0.000) 0.000 7.897 ( -0.000 0.000 0.000) 0.000 7.972 ( -0.000 0.000 0.000) 0.000 8.484 ( -0.000 0.000 -0.000) 0.000 8.507 ( -0.000 0.000 0.000) 0.000 8.511 ( 0.000 0.000 0.000) 0.000 8.527 ( -0.000 0.000 0.000) 0.000 9.502 ( -0.000 0.000 -0.000) 0.000 9.552 ( -0.000 0.000 0.000) 0.000 10.277 ( -0.000 0.000 0.000) 0.000 10.421 ( -0.000 0.000 0.000) 0.000 12.234 ( -0.000 0.000 0.000) 0.000 12.278 ( -0.000 0.000 0.000) 0.000 13.043 ( -0.000 0.000 0.000) 0.000 13.060 ( -0.000 0.000 0.000) 0.000 13.177 ( -0.000 0.000 0.000) 0.000 13.192 ( -0.000 0.000 0.000) 0.000 13.226 ( -0.000 0.000 0.000) 0.000 13.237 ( -0.000 0.000 0.000) 0.000 13.773 ( -0.000 0.000 0.000) 0.000 13.824 ( -0.000 0.000 0.000) 0.000 13.986 ( -0.000 0.000 0.000) 0.000 14.024 ( -0.000 0.000 0.000) 0.000 14.121 ( -0.000 0.000 0.000) 0.000 14.125 ( -0.000 0.000 -0.000) 0.000 ======================= Grid point 129 (58/72) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( -0.000 3.147 0.000) 3.147 0.818 ( 0.000 12.115 -0.000) 12.115 1.010 ( -0.000 5.948 0.000) 5.948 1.165 ( 0.000 2.708 0.000) 2.708 1.247 ( -0.000 5.824 0.000) 5.824 1.305 ( 0.000 20.452 0.000) 20.452 1.726 ( -0.000 11.983 0.000) 11.983 1.773 ( -0.000 4.359 -0.000) 4.359 1.853 ( 0.000 5.663 0.000) 5.663 1.966 ( -0.000 7.328 0.000) 7.328 2.025 ( -0.000 -1.356 0.000) 1.356 2.141 ( -0.000 5.785 0.000) 5.785 2.268 ( -0.000 -1.311 0.000) 1.311 2.406 ( -0.000 1.334 0.000) 1.334 2.439 ( -0.000 -5.675 0.000) 5.675 2.468 ( -0.000 1.589 0.000) 1.589 2.761 ( -0.000 0.746 0.000) 0.746 2.765 ( -0.000 6.002 0.000) 6.002 2.768 ( 0.000 0.668 0.000) 0.668 2.862 ( -0.000 0.033 0.000) 0.033 3.155 ( 0.000 -4.539 0.000) 4.539 3.230 ( -0.000 0.525 0.000) 0.525 3.426 ( -0.000 0.739 0.000) 0.739 3.613 ( 0.000 7.427 0.000) 7.427 3.643 ( 0.000 7.901 0.000) 7.901 3.754 ( 0.000 -4.559 0.000) 4.559 3.859 ( 0.000 -0.642 0.000) 0.642 3.993 ( -0.000 -2.901 0.000) 2.901 4.284 ( -0.000 -1.537 0.000) 1.537 4.826 ( -0.000 -16.534 0.000) 16.534 5.911 ( -0.000 2.376 0.000) 2.376 5.917 ( 0.000 1.620 0.000) 1.620 6.381 ( -0.000 2.709 0.000) 2.709 6.425 ( -0.000 3.762 0.000) 3.762 6.849 ( -0.000 -3.724 0.000) 3.724 6.926 ( 0.000 -6.394 0.000) 6.394 7.984 ( -0.000 -1.545 0.000) 1.545 8.066 ( -0.000 -2.593 0.000) 2.593 8.402 ( -0.000 2.574 0.000) 2.574 8.449 ( -0.000 1.797 0.000) 1.797 8.592 ( 0.000 -0.474 0.000) 0.474 8.592 ( -0.000 -0.760 -0.000) 0.760 9.411 ( -0.000 -1.590 0.000) 1.590 9.463 ( -0.000 -1.891 0.000) 1.891 10.293 ( -0.000 1.518 0.000) 1.518 10.427 ( 0.000 0.335 0.000) 0.335 12.253 ( 0.000 -1.395 0.000) 1.395 12.273 ( -0.000 -1.653 0.000) 1.653 12.975 ( 0.000 -0.298 0.000) 0.298 12.979 ( 0.000 -0.379 0.000) 0.379 13.152 ( -0.000 -0.941 0.000) 0.941 13.166 ( -0.000 -1.755 0.000) 1.755 13.236 ( -0.000 2.207 0.000) 2.207 13.243 ( -0.000 1.511 0.000) 1.511 13.717 ( 0.000 -2.045 0.000) 2.045 13.787 ( 0.000 -3.564 0.000) 3.564 13.986 ( 0.000 -2.259 0.000) 2.259 14.023 ( -0.000 -1.696 0.000) 1.696 14.168 ( 0.000 2.668 0.000) 2.668 14.176 ( -0.000 2.417 0.000) 2.417 ======================= Grid point 131 (59/72) ======================= q-point: ( 0.12 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( -1.347 3.147 -0.040) 3.423 0.923 ( 5.318 6.517 -6.331) 10.528 1.051 ( 2.956 7.321 14.045) 16.112 1.145 ( 2.769 8.547 -6.731) 11.226 1.230 ( -4.928 16.109 -0.729) 16.862 1.335 ( 5.900 5.362 2.063) 8.235 1.767 ( 3.975 8.645 -1.935) 9.710 1.783 ( -2.649 7.503 -0.122) 7.957 1.912 ( 8.402 1.278 -3.644) 9.247 2.009 ( 1.416 2.888 -0.238) 3.225 2.025 ( 1.089 2.490 3.854) 4.716 2.154 ( 0.415 4.778 0.118) 4.797 2.255 ( -1.197 0.370 0.748) 1.459 2.352 ( -1.713 0.127 -0.535) 1.799 2.428 ( -1.194 3.200 -1.273) 3.644 2.490 ( 0.198 -4.132 0.586) 4.178 2.706 ( -5.047 1.695 -1.099) 5.437 2.741 ( -2.610 4.554 -0.963) 5.336 2.789 ( -2.558 2.016 -1.394) 3.543 2.815 ( -1.047 0.068 0.100) 1.054 3.174 ( 2.697 -4.044 1.391) 5.056 3.265 ( 2.176 -1.594 -2.900) 3.961 3.451 ( 1.469 -0.257 3.924) 4.198 3.619 ( 0.634 7.230 -0.204) 7.260 3.641 ( -0.213 7.386 -0.387) 7.399 3.763 ( 1.169 -3.482 -1.821) 4.100 3.838 ( -2.434 -0.994 1.541) 3.048 3.996 ( 1.329 -2.475 -1.417) 3.147 4.278 ( -0.509 -1.357 -0.331) 1.487 4.714 ( -9.716 -12.231 2.847) 15.877 5.903 ( -0.606 1.940 -0.147) 2.037 5.914 ( -0.522 2.001 0.326) 2.094 6.385 ( 0.300 2.613 0.589) 2.696 6.426 ( 0.173 3.541 -0.610) 3.598 6.847 ( 0.309 -3.820 0.864) 3.929 6.952 ( 1.507 -6.714 0.691) 6.915 7.972 ( -1.238 -1.599 -0.091) 2.024 8.050 ( -1.540 -2.539 -0.010) 2.970 8.416 ( 1.330 2.375 -0.192) 2.729 8.458 ( 0.707 1.230 0.112) 1.423 8.568 ( -1.434 -0.315 0.046) 1.469 8.595 ( -0.456 -0.423 0.008) 0.622 9.419 ( 0.774 -1.681 0.223) 1.865 9.473 ( 1.007 -1.949 -0.275) 2.211 10.293 ( -0.022 1.498 0.109) 1.502 10.426 ( -0.148 0.237 -0.049) 0.284 12.247 ( -0.546 -1.366 0.175) 1.482 12.272 ( -0.080 -1.673 -0.156) 1.682 12.984 ( 0.845 -0.305 0.021) 0.898 12.992 ( 1.194 -0.425 -0.004) 1.267 13.154 ( 0.256 -0.920 -0.063) 0.957 13.168 ( 0.233 -1.590 0.345) 1.644 13.236 ( 0.059 2.167 0.011) 2.167 13.247 ( 0.247 1.511 0.082) 1.533 13.719 ( 0.268 -2.146 -0.489) 2.217 13.787 ( 0.001 -3.671 -0.100) 3.672 13.985 ( -0.147 -2.096 0.230) 2.114 14.015 ( -0.732 -1.611 -0.108) 1.773 14.163 ( -0.395 2.569 -0.010) 2.600 14.174 ( -0.189 2.393 0.011) 2.400 ======================= Grid point 132 (60/72) ======================= q-point: ( 0.25 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 4.135 3.894 4.069) 6.987 0.978 ( 4.149 4.039 -2.342) 6.246 1.111 ( -2.619 11.084 -2.778) 11.723 1.220 ( 9.332 7.459 8.326) 14.561 1.337 ( 14.007 5.554 -6.099) 16.255 1.453 ( 5.393 9.096 0.404) 10.582 1.715 ( -2.987 8.121 -0.638) 8.677 1.857 ( 2.943 2.056 5.918) 6.922 1.981 ( -2.824 -2.874 0.644) 4.080 2.044 ( -1.690 3.453 -0.177) 3.849 2.061 ( 5.868 2.633 -6.384) 9.062 2.146 ( 0.284 3.392 -1.413) 3.685 2.229 ( -1.812 0.703 -0.018) 1.944 2.361 ( -0.294 2.149 1.613) 2.704 2.390 ( -2.635 3.065 0.031) 4.042 2.459 ( -2.779 -3.628 0.868) 4.652 2.608 ( -3.098 0.529 -0.258) 3.154 2.657 ( -5.251 3.589 -1.921) 6.644 2.683 ( -5.935 5.585 1.979) 8.386 2.834 ( 3.944 1.315 -6.679) 7.867 3.189 ( -1.314 -4.796 -4.031) 6.402 3.336 ( 4.043 -2.451 4.084) 6.248 3.457 ( -1.842 -1.359 4.802) 5.319 3.627 ( -0.432 6.704 0.563) 6.742 3.641 ( 0.910 6.180 -1.925) 6.537 3.738 ( -5.116 -1.816 0.860) 5.496 3.823 ( 2.449 0.638 0.580) 2.596 4.059 ( 4.461 -3.035 -3.177) 6.261 4.269 ( -0.106 -0.880 1.284) 1.560 4.531 ( -7.716 -5.962 2.208) 9.998 5.890 ( -0.639 1.587 -0.171) 1.719 5.899 ( -0.902 2.081 0.310) 2.289 6.394 ( 0.380 2.361 0.884) 2.549 6.431 ( 0.421 3.144 -0.909) 3.300 6.866 ( 1.278 -4.098 0.190) 4.297 6.970 ( 0.175 -6.512 0.632) 6.545 7.937 ( -2.153 -1.711 -0.007) 2.750 8.009 ( -2.360 -2.479 -0.098) 3.424 8.448 ( 1.660 1.590 -0.337) 2.324 8.467 ( -0.043 -0.656 0.209) 0.690 8.544 ( -0.959 0.354 0.572) 1.171 8.580 ( -0.634 0.839 -0.333) 1.103 9.441 ( 1.291 -1.866 0.427) 2.309 9.497 ( 1.352 -2.055 -0.563) 2.523 10.293 ( -0.030 1.436 0.087) 1.439 10.423 ( -0.119 0.053 -0.052) 0.140 12.235 ( -0.646 -1.320 0.228) 1.488 12.268 ( -0.294 -1.702 -0.202) 1.739 13.006 ( 1.236 -0.316 0.010) 1.276 13.021 ( 1.457 -0.537 0.041) 1.554 13.161 ( 0.440 -0.778 -0.145) 0.906 13.175 ( 0.337 -1.365 0.382) 1.457 13.239 ( 0.197 2.066 -0.049) 2.076 13.251 ( 0.165 1.658 -0.010) 1.666 13.727 ( 0.526 -2.467 -0.350) 2.547 13.785 ( -0.162 -3.790 -0.063) 3.794 13.979 ( -0.531 -1.734 0.291) 1.837 14.000 ( -0.464 -1.701 -0.205) 1.775 14.155 ( -0.402 2.310 0.051) 2.346 14.169 ( -0.291 2.335 -0.023) 2.353 ======================= Grid point 133 (61/72) ======================= q-point: ( 0.38 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 2.942 5.929 2.160) 6.962 0.976 ( -3.251 8.577 -0.247) 9.176 1.227 ( 12.804 1.498 -3.371) 13.325 1.444 ( 10.075 2.883 4.943) 11.587 1.547 ( 4.010 15.189 -0.002) 15.710 1.602 ( 11.493 4.675 -3.024) 12.770 1.669 ( -1.039 6.835 -0.551) 6.936 1.816 ( -7.423 -0.026 4.471) 8.666 1.929 ( -4.538 1.543 -4.919) 6.868 2.018 ( 2.839 -1.496 1.231) 3.437 2.121 ( 0.013 -0.801 -0.596) 0.999 2.149 ( -2.665 1.625 0.197) 3.128 2.195 ( 1.797 0.337 0.973) 2.071 2.301 ( -3.783 -0.056 -0.433) 3.808 2.354 ( -1.835 2.245 2.690) 3.955 2.397 ( -2.317 -1.276 -0.239) 2.656 2.530 ( -5.288 1.076 -3.679) 6.531 2.555 ( -5.112 5.907 -0.324) 7.819 2.594 ( -2.519 3.645 1.041) 4.552 2.984 ( 10.477 -0.027 -3.785) 11.140 3.150 ( -1.163 -4.258 -3.039) 5.359 3.365 ( -2.189 -1.768 -1.935) 3.415 3.428 ( -1.152 -1.304 6.292) 6.528 3.599 ( -3.101 1.327 1.234) 3.592 3.654 ( -0.636 5.930 -0.285) 5.971 3.657 ( -0.442 6.302 0.944) 6.387 3.878 ( 2.420 1.059 0.330) 2.662 4.110 ( 0.749 -2.720 -1.594) 3.241 4.295 ( 2.346 -0.826 0.467) 2.530 4.432 ( -2.895 -3.363 1.166) 4.588 5.878 ( -0.433 1.519 -0.189) 1.591 5.883 ( -0.634 1.826 0.247) 1.949 6.402 ( 0.255 2.091 0.607) 2.192 6.437 ( 0.302 2.881 -0.624) 2.964 6.892 ( 1.194 -4.056 -0.213) 4.234 6.967 ( -0.418 -6.272 0.354) 6.296 7.895 ( -1.798 -1.856 0.055) 2.585 7.964 ( -1.864 -2.496 -0.089) 3.116 8.458 ( -0.509 -2.208 -0.017) 2.266 8.473 ( 0.538 0.094 -0.093) 0.554 8.529 ( -0.491 0.786 0.498) 1.052 8.580 ( 0.486 2.658 -0.285) 2.717 9.467 ( 1.064 -2.020 0.465) 2.330 9.520 ( 0.887 -2.145 -0.573) 2.391 10.292 ( -0.016 1.365 0.038) 1.365 10.421 ( -0.058 -0.076 -0.028) 0.100 12.224 ( -0.425 -1.290 0.169) 1.369 12.261 ( -0.282 -1.714 -0.150) 1.743 13.028 ( 0.939 -0.338 0.005) 0.998 13.044 ( 0.786 -0.636 0.052) 1.012 13.170 ( 0.406 -0.614 -0.146) 0.751 13.182 ( 0.219 -1.087 0.241) 1.134 13.243 ( 0.198 1.929 -0.066) 1.940 13.254 ( 0.095 1.737 -0.034) 1.740 13.736 ( 0.406 -2.732 -0.142) 2.765 13.781 ( -0.177 -3.834 -0.012) 3.838 13.967 ( -0.577 -1.535 0.102) 1.643 13.996 ( -0.017 -1.895 -0.061) 1.896 14.149 ( -0.199 1.996 0.086) 2.008 14.163 ( -0.241 2.340 -0.060) 2.353 ======================= Grid point 134 (62/72) ======================= q-point: ( 0.50 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 0.000 9.309 0.000) 9.309 0.921 ( -0.000 5.395 0.000) 5.395 1.424 ( -0.000 2.159 0.000) 2.159 1.537 ( 0.000 -1.328 0.000) 1.328 1.601 ( -0.000 15.580 0.000) 15.580 1.640 ( -0.000 9.848 0.000) 9.848 1.725 ( -0.000 2.781 -0.000) 2.781 1.736 ( 0.000 -0.943 0.000) 0.943 1.860 ( -0.000 6.547 0.000) 6.547 2.048 ( -0.000 -2.411 0.000) 2.411 2.080 ( -0.000 -3.295 0.000) 3.295 2.160 ( -0.000 -1.231 0.000) 1.231 2.206 ( -0.000 -1.292 0.000) 1.292 2.267 ( -0.000 0.279 0.000) 0.279 2.342 ( -0.000 1.198 -0.000) 1.198 2.373 ( -0.000 -0.518 0.000) 0.518 2.459 ( -0.000 2.126 0.000) 2.126 2.488 ( 0.000 7.142 -0.000) 7.142 2.565 ( -0.000 2.981 0.000) 2.981 3.103 ( 0.000 -6.556 -0.000) 6.556 3.166 ( -0.000 -0.552 0.000) 0.552 3.305 ( -0.000 -1.477 0.000) 1.477 3.417 ( -0.000 1.123 0.000) 1.123 3.561 ( -0.000 0.290 0.000) 0.290 3.648 ( -0.000 7.766 0.000) 7.766 3.660 ( -0.000 6.888 0.000) 6.888 3.905 ( -0.000 0.911 0.000) 0.911 4.110 ( -0.000 -1.822 0.000) 1.822 4.327 ( -0.000 -1.089 0.000) 1.089 4.405 ( -0.000 -3.138 0.000) 3.138 5.873 ( -0.000 1.690 0.000) 1.690 5.877 ( -0.000 1.524 0.000) 1.524 6.405 ( -0.000 1.977 0.000) 1.977 6.440 ( -0.000 2.792 0.000) 2.792 6.906 ( -0.000 -3.830 0.000) 3.830 6.961 ( -0.000 -6.367 0.000) 6.367 7.875 ( -0.000 -1.935 0.000) 1.935 7.944 ( -0.000 -2.516 0.000) 2.516 8.452 ( -0.000 -2.578 0.000) 2.578 8.475 ( -0.000 -0.927 0.000) 0.927 8.527 ( -0.000 1.568 0.000) 1.568 8.586 ( -0.000 2.926 0.000) 2.926 9.479 ( -0.000 -2.084 -0.000) 2.084 9.528 ( -0.000 -2.176 0.000) 2.176 10.292 ( -0.000 1.335 0.000) 1.335 10.420 ( -0.000 -0.119 0.000) 0.119 12.220 ( -0.000 -1.279 0.000) 1.279 12.258 ( -0.000 -1.716 0.000) 1.716 13.039 ( -0.000 -0.351 0.000) 0.351 13.051 ( -0.000 -0.671 0.000) 0.671 13.175 ( -0.000 -0.526 0.000) 0.526 13.184 ( -0.000 -0.940 0.000) 0.940 13.245 ( -0.000 1.859 0.000) 1.859 13.254 ( -0.000 1.715 0.000) 1.715 13.740 ( -0.000 -2.817 0.000) 2.817 13.779 ( -0.000 -3.837 0.000) 3.837 13.961 ( -0.000 -1.540 0.000) 1.540 13.997 ( -0.000 -1.940 0.000) 1.940 14.147 ( -0.000 1.830 0.000) 1.830 14.161 ( -0.000 2.383 0.000) 2.383 ======================= Grid point 139 (63/72) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( -0.000 1.570 -0.000) 1.570 0.922 ( 0.000 -0.298 0.000) 0.298 1.210 ( -0.000 11.677 0.000) 11.677 1.214 ( -0.000 5.731 0.000) 5.731 1.453 ( -0.000 9.773 0.000) 9.773 1.665 ( -0.000 11.767 0.000) 11.767 1.854 ( 0.000 -0.302 0.000) 0.302 1.962 ( 0.000 3.406 0.000) 3.406 1.998 ( 0.000 5.581 0.000) 5.581 2.006 ( -0.000 3.438 -0.000) 3.438 2.107 ( -0.000 5.491 0.000) 5.491 2.219 ( -0.000 2.917 0.000) 2.917 2.304 ( 0.000 1.012 0.000) 1.012 2.402 ( 0.000 -0.983 0.000) 0.983 2.408 ( -0.000 8.564 0.000) 8.564 2.565 ( -0.000 6.051 0.000) 6.051 2.768 ( -0.000 0.893 0.000) 0.893 2.824 ( 0.000 4.936 0.000) 4.936 2.825 ( -0.000 -1.660 -0.000) 1.660 2.905 ( -0.000 3.723 0.000) 3.723 3.046 ( 0.000 -4.067 0.000) 4.067 3.207 ( 0.000 -3.644 0.000) 3.644 3.438 ( -0.000 0.149 0.000) 0.149 3.613 ( -0.000 -7.410 0.000) 7.410 3.769 ( 0.000 3.184 0.000) 3.184 3.839 ( 0.000 9.400 0.000) 9.400 3.878 ( -0.000 4.873 0.000) 4.873 3.910 ( -0.000 -4.459 0.000) 4.459 4.269 ( -0.000 0.322 0.000) 0.322 4.525 ( -0.000 -10.552 0.000) 10.552 5.956 ( 0.000 1.875 0.000) 1.875 5.959 ( -0.000 2.091 -0.000) 2.091 6.456 ( -0.000 3.897 0.000) 3.897 6.507 ( -0.000 3.366 0.000) 3.366 6.752 ( -0.000 -4.874 0.000) 4.874 6.774 ( 0.000 -7.041 0.000) 7.041 7.947 ( -0.000 -1.696 0.000) 1.696 8.002 ( -0.000 -3.168 0.000) 3.168 8.467 ( -0.000 3.129 0.000) 3.129 8.490 ( -0.000 1.792 0.000) 1.792 8.576 ( -0.000 -0.588 0.000) 0.588 8.583 ( -0.000 -0.247 0.000) 0.247 9.369 ( -0.000 -2.076 0.000) 2.076 9.409 ( -0.000 -2.924 0.000) 2.924 10.331 ( -0.000 1.940 0.000) 1.940 10.426 ( 0.000 -0.508 0.000) 0.508 12.218 ( -0.000 -1.648 0.000) 1.648 12.231 ( -0.000 -2.022 0.000) 2.022 12.968 ( 0.000 -0.351 0.000) 0.351 12.970 ( 0.000 -0.426 0.000) 0.426 13.125 ( -0.000 -1.412 0.000) 1.412 13.127 ( -0.000 -1.688 0.000) 1.688 13.284 ( 0.000 2.065 -0.000) 2.065 13.285 ( -0.000 2.191 0.000) 2.191 13.667 ( 0.000 -2.379 0.000) 2.379 13.703 ( -0.000 -3.819 0.000) 3.819 13.954 ( 0.000 -0.761 0.000) 0.761 13.990 ( -0.000 -1.398 0.000) 1.398 14.214 ( 0.000 1.692 0.000) 1.692 14.221 ( -0.000 1.663 0.000) 1.663 ======================= Grid point 141 (64/72) ======================= q-point: ( 0.12 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( -0.964 3.419 -5.688) 6.706 1.005 ( 5.022 -0.339 -1.073) 5.146 1.258 ( 4.533 10.461 6.345) 13.048 1.296 ( 2.683 6.746 5.502) 9.109 1.423 ( 1.930 8.104 -3.593) 9.072 1.582 ( -7.453 12.394 1.661) 14.557 1.855 ( -0.556 -3.571 -3.186) 4.818 1.950 ( -1.215 -1.270 -1.008) 2.026 1.975 ( -1.725 6.018 4.160) 7.516 2.056 ( 4.619 5.062 -0.971) 6.921 2.096 ( 0.183 2.853 -2.233) 3.628 2.247 ( 0.858 5.159 0.073) 5.230 2.334 ( 3.464 0.790 -5.505) 6.552 2.395 ( -0.630 2.009 -0.824) 2.261 2.426 ( 0.874 9.012 1.154) 9.127 2.555 ( -1.553 5.420 1.674) 5.881 2.737 ( -6.315 1.725 0.032) 6.547 2.794 ( -2.142 1.228 0.352) 2.494 2.814 ( 1.186 1.221 -1.465) 2.246 2.889 ( -1.474 5.159 0.135) 5.367 3.061 ( 1.261 -5.536 0.890) 5.747 3.217 ( 0.878 -3.912 -1.515) 4.286 3.436 ( -0.499 -1.079 5.282) 5.414 3.631 ( 1.868 -6.131 -3.492) 7.299 3.774 ( 0.039 2.061 -0.291) 2.082 3.813 ( -3.400 3.723 1.652) 5.306 3.855 ( 1.135 7.318 1.066) 7.482 3.954 ( 2.756 0.376 -1.558) 3.188 4.264 ( -0.403 0.311 0.220) 0.555 4.483 ( -3.780 -8.490 0.752) 9.323 5.946 ( -0.691 2.102 -0.216) 2.223 5.957 ( -0.412 1.923 0.321) 1.993 6.457 ( 0.044 3.739 0.461) 3.767 6.506 ( 0.043 3.479 -0.499) 3.515 6.746 ( -0.114 -5.297 0.917) 5.377 6.794 ( 1.283 -7.195 -0.564) 7.331 7.933 ( -1.370 -1.770 -0.035) 2.238 7.986 ( -1.512 -3.179 -0.065) 3.521 8.473 ( 0.419 2.493 -0.186) 2.534 8.484 ( -0.746 1.067 0.080) 1.304 8.564 ( -0.773 0.034 0.457) 0.899 8.590 ( 0.496 0.077 -0.370) 0.624 9.375 ( 0.602 -2.142 0.200) 2.233 9.419 ( 0.881 -2.998 -0.241) 3.134 10.331 ( -0.040 1.935 0.111) 1.939 10.424 ( -0.213 -0.481 -0.063) 0.530 12.213 ( -0.471 -1.595 0.125) 1.668 12.230 ( -0.143 -2.073 -0.115) 2.081 12.976 ( 0.842 -0.338 0.031) 0.908 12.982 ( 1.079 -0.496 -0.007) 1.187 13.128 ( 0.346 -1.374 -0.056) 1.418 13.133 ( 0.434 -1.632 0.140) 1.694 13.284 ( 0.095 2.216 0.112) 2.221 13.289 ( 0.292 2.098 -0.096) 2.120 13.666 ( -0.005 -2.468 -0.141) 2.472 13.701 ( -0.145 -3.886 -0.089) 3.889 13.954 ( -0.105 -0.857 0.125) 0.872 13.983 ( -0.669 -1.356 -0.072) 1.513 14.209 ( -0.493 1.687 -0.098) 1.760 14.219 ( -0.280 1.597 0.106) 1.625 ======================= Grid point 142 (65/72) ======================= q-point: ( 0.25 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 7.353 4.195 -0.736) 8.497 1.071 ( 3.320 2.349 -2.876) 4.982 1.333 ( -1.109 9.003 2.921) 9.530 1.404 ( 2.941 7.913 3.439) 9.116 1.425 ( 5.300 6.839 -3.488) 9.329 1.571 ( 7.856 3.502 2.781) 9.040 1.839 ( -0.804 -2.401 -1.096) 2.759 1.914 ( -2.762 -0.034 2.227) 3.548 1.956 ( -0.699 2.405 1.833) 3.103 2.087 ( 0.410 -2.317 1.374) 2.725 2.146 ( 2.449 5.118 -2.700) 6.283 2.230 ( -2.043 7.277 -3.903) 8.507 2.342 ( -2.502 -2.427 -1.855) 3.948 2.392 ( -3.291 2.296 -1.893) 4.437 2.407 ( -0.580 12.923 -0.623) 12.951 2.506 ( -3.373 3.209 1.202) 4.808 2.609 ( -5.726 0.627 1.833) 6.045 2.729 ( -3.011 3.593 -0.546) 4.720 2.827 ( -5.019 6.528 0.168) 8.236 2.870 ( 5.048 2.236 -2.587) 6.097 3.064 ( -1.292 -6.683 -2.074) 7.116 3.262 ( 3.732 -4.831 1.621) 6.316 3.427 ( -1.635 -1.216 4.675) 5.100 3.647 ( -1.151 -4.777 -1.914) 5.273 3.738 ( -0.700 2.662 0.479) 2.794 3.804 ( 0.904 5.327 -0.304) 5.411 3.906 ( 3.197 7.230 1.178) 7.992 4.010 ( 3.052 0.079 -1.336) 3.333 4.260 ( 0.064 0.170 0.910) 0.928 4.406 ( -3.537 -5.207 0.559) 6.320 5.931 ( -0.756 2.137 -0.209) 2.277 5.944 ( -0.894 2.006 0.291) 2.215 6.459 ( 0.028 3.404 0.698) 3.475 6.508 ( 0.195 3.585 -0.734) 3.664 6.755 ( 0.823 -5.965 0.469) 6.040 6.812 ( 0.459 -7.400 -0.279) 7.420 7.895 ( -2.333 -1.937 -0.007) 3.032 7.945 ( -2.411 -3.243 -0.094) 4.042 8.454 ( -1.726 -0.239 0.160) 1.750 8.478 ( -0.454 0.452 -0.111) 0.650 8.556 ( 0.043 1.344 0.469) 1.425 8.605 ( 1.104 1.169 -0.443) 1.668 9.393 ( 1.082 -2.301 0.384) 2.572 9.440 ( 1.212 -3.136 -0.476) 3.395 10.330 ( -0.074 1.925 0.110) 1.930 10.419 ( -0.224 -0.470 -0.072) 0.526 12.202 ( -0.583 -1.518 0.160) 1.634 12.225 ( -0.340 -2.145 -0.145) 2.176 12.998 ( 1.213 -0.342 0.033) 1.261 13.008 ( 1.327 -0.623 0.023) 1.466 13.138 ( 0.612 -1.265 -0.255) 1.429 13.143 ( 0.548 -1.501 0.323) 1.630 13.288 ( 0.214 2.336 0.053) 2.347 13.295 ( 0.290 2.138 -0.094) 2.160 13.667 ( 0.113 -2.760 -0.127) 2.766 13.697 ( -0.249 -3.978 -0.080) 3.986 13.950 ( -0.346 -1.010 0.198) 1.086 13.967 ( -0.710 -1.362 -0.148) 1.543 14.197 ( -0.609 1.612 -0.071) 1.725 14.212 ( -0.417 1.450 0.095) 1.512 ======================= Grid point 143 (66/72) ======================= q-point: ( 0.38 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 4.611 5.473 -1.567) 7.326 1.162 ( 0.981 6.106 0.322) 6.193 1.274 ( 4.087 3.729 -1.523) 5.738 1.504 ( 3.959 2.094 3.048) 5.417 1.595 ( 8.183 2.114 0.681) 8.479 1.779 ( 10.259 2.788 1.593) 10.750 1.806 ( -2.456 -1.498 -0.346) 2.898 1.858 ( -0.360 5.301 -2.902) 6.054 1.939 ( -1.447 0.890 -0.633) 1.813 2.077 ( -3.862 1.461 0.919) 4.230 2.155 ( -0.672 0.984 2.162) 2.469 2.184 ( -0.509 3.692 0.661) 3.785 2.253 ( -5.637 5.574 -2.416) 8.288 2.307 ( -2.618 2.981 0.198) 3.972 2.359 ( -3.942 0.097 1.073) 4.086 2.455 ( -2.492 6.260 0.752) 6.780 2.519 ( -2.955 -0.301 -1.897) 3.524 2.665 ( -3.315 4.097 -2.130) 5.684 2.716 ( -4.881 6.257 0.350) 7.944 2.958 ( 1.447 -3.426 -1.842) 4.151 3.068 ( 4.163 -2.047 0.195) 4.643 3.303 ( -1.532 -4.312 -1.146) 4.718 3.420 ( 1.633 0.735 2.307) 2.921 3.594 ( -2.673 -1.479 0.959) 3.202 3.764 ( 1.949 3.300 -0.435) 3.857 3.823 ( 0.938 7.233 -0.419) 7.306 3.961 ( 1.838 6.780 1.211) 7.128 4.057 ( 1.530 -1.103 -0.749) 2.030 4.277 ( 1.437 -0.653 0.481) 1.650 4.354 ( -1.860 -3.544 0.449) 4.027 5.918 ( -0.435 2.085 -0.166) 2.136 5.927 ( -0.747 2.135 0.190) 2.270 6.460 ( 0.012 3.117 0.482) 3.154 6.510 ( 0.157 3.589 -0.507) 3.628 6.776 ( 1.129 -6.780 0.095) 6.874 6.812 ( -0.347 -7.110 -0.091) 7.119 7.849 ( -1.965 -2.121 0.022) 2.892 7.899 ( -1.946 -3.360 -0.060) 3.884 8.424 ( -1.182 -0.954 0.108) 1.523 8.460 ( -1.055 -1.173 0.151) 1.585 8.565 ( 0.587 2.354 0.053) 2.427 8.626 ( 0.919 1.602 -0.220) 1.860 9.415 ( 0.920 -2.473 0.389) 2.667 9.460 ( 0.815 -3.219 -0.469) 3.354 10.328 ( -0.057 1.905 0.054) 1.907 10.415 ( -0.127 -0.497 -0.040) 0.515 12.193 ( -0.394 -1.474 0.118) 1.530 12.218 ( -0.298 -2.180 -0.106) 2.203 13.020 ( 0.900 -0.377 0.023) 0.976 13.029 ( 0.742 -0.687 0.033) 1.012 13.149 ( 0.548 -1.172 -0.369) 1.345 13.154 ( 0.358 -1.380 0.389) 1.478 13.292 ( 0.178 2.412 0.018) 2.419 13.299 ( 0.150 2.224 -0.082) 2.231 13.670 ( 0.157 -3.081 -0.071) 3.086 13.692 ( -0.203 -4.021 -0.020) 4.026 13.940 ( -0.534 -0.987 0.091) 1.125 13.958 ( -0.190 -1.578 -0.063) 1.591 14.186 ( -0.388 1.484 -0.024) 1.534 14.204 ( -0.303 1.313 0.045) 1.348 ======================= Grid point 144 (67/72) ======================= q-point: ( 0.50 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( -0.000 5.341 0.000) 5.341 1.127 ( -0.000 9.940 0.000) 9.940 1.408 ( -0.000 -3.470 0.000) 3.470 1.507 ( -0.000 -1.249 0.000) 1.249 1.697 ( 0.000 2.119 0.000) 2.119 1.764 ( -0.000 3.218 0.000) 3.218 1.847 ( 0.000 6.849 0.000) 6.849 1.883 ( -0.000 1.851 0.000) 1.851 1.994 ( -0.000 -3.883 0.000) 3.883 2.057 ( 0.000 8.266 0.000) 8.266 2.070 ( -0.000 3.545 0.000) 3.545 2.166 ( -0.000 1.280 0.000) 1.280 2.190 ( -0.000 -0.515 0.000) 0.515 2.291 ( -0.000 5.398 0.000) 5.398 2.345 ( -0.000 -0.265 0.000) 0.265 2.388 ( -0.000 2.786 0.000) 2.786 2.497 ( -0.000 1.306 0.000) 1.306 2.617 ( -0.000 4.895 0.000) 4.895 2.668 ( -0.000 6.289 0.000) 6.289 2.958 ( -0.000 -6.850 0.000) 6.850 3.151 ( -0.000 -0.688 0.000) 0.688 3.250 ( -0.000 -3.459 0.000) 3.459 3.453 ( -0.000 1.999 0.000) 1.999 3.565 ( -0.000 -0.248 0.000) 0.248 3.786 ( -0.000 3.978 -0.000) 3.978 3.833 ( -0.000 7.726 0.000) 7.726 3.980 ( -0.000 6.669 0.000) 6.669 4.070 ( -0.000 -1.140 0.000) 1.140 4.300 ( -0.000 -1.295 0.000) 1.295 4.332 ( -0.000 -3.223 0.000) 3.223 5.914 ( -0.000 1.987 0.000) 1.987 5.919 ( -0.000 2.255 0.000) 2.255 6.461 ( -0.000 3.009 0.000) 3.009 6.512 ( -0.000 3.579 0.000) 3.579 6.794 ( -0.000 -8.497 0.000) 8.497 6.802 ( -0.000 -5.567 0.000) 5.567 7.828 ( -0.000 -2.212 0.000) 2.212 7.878 ( -0.000 -3.423 0.000) 3.423 8.412 ( -0.000 -1.193 0.000) 1.193 8.448 ( -0.000 -1.496 0.000) 1.496 8.572 ( -0.000 2.491 0.000) 2.491 8.636 ( -0.000 1.665 0.000) 1.665 9.426 ( -0.000 -2.556 0.000) 2.556 9.468 ( -0.000 -3.233 0.000) 3.233 10.328 ( -0.000 1.893 0.000) 1.893 10.414 ( -0.000 -0.514 0.000) 0.514 12.189 ( -0.000 -1.461 0.000) 1.461 12.214 ( -0.000 -2.188 0.000) 2.188 13.030 ( -0.000 -0.408 0.000) 0.408 13.036 ( -0.000 -0.680 0.000) 0.680 13.155 ( 0.000 -1.117 -0.000) 1.117 13.157 ( -0.000 -1.364 0.000) 1.364 13.294 ( -0.000 2.428 0.000) 2.428 13.300 ( -0.000 2.269 0.000) 2.269 13.672 ( -0.000 -3.214 0.000) 3.214 13.690 ( -0.000 -4.028 0.000) 4.028 13.934 ( -0.000 -0.967 0.000) 0.967 13.957 ( -0.000 -1.684 0.000) 1.684 14.182 ( -0.000 1.420 0.000) 1.420 14.201 ( -0.000 1.260 0.000) 1.260 ======================= Grid point 149 (68/72) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( -0.000 0.439 -0.000) 0.439 0.894 ( -0.000 -1.445 0.000) 1.445 1.408 ( -0.000 11.374 0.000) 11.374 1.453 ( -0.000 10.312 0.000) 10.312 1.578 ( 0.000 0.279 -0.000) 0.279 1.646 ( -0.000 -9.992 0.000) 9.992 1.937 ( -0.000 6.862 0.000) 6.862 1.948 ( 0.000 0.533 0.000) 0.533 2.015 ( -0.000 -2.950 0.000) 2.950 2.049 ( 0.000 -2.243 0.000) 2.243 2.225 ( 0.000 5.157 0.000) 5.157 2.267 ( -0.000 1.655 0.000) 1.655 2.327 ( -0.000 1.397 0.000) 1.397 2.371 ( 0.000 -2.070 0.000) 2.070 2.655 ( -0.000 2.734 -0.000) 2.734 2.683 ( -0.000 7.916 0.000) 7.916 2.773 ( -0.000 1.904 0.000) 1.904 2.804 ( -0.000 2.228 0.000) 2.228 2.894 ( 0.000 -1.662 0.000) 1.662 2.976 ( -0.000 6.410 0.000) 6.410 3.054 ( 0.000 -9.669 -0.000) 9.669 3.055 ( -0.000 1.239 0.000) 1.239 3.433 ( -0.000 0.071 0.000) 0.071 3.479 ( -0.000 -4.547 0.000) 4.547 3.782 ( 0.000 0.396 0.000) 0.396 3.820 ( -0.000 -3.334 0.000) 3.334 3.996 ( 0.000 4.213 0.000) 4.213 4.000 ( -0.000 3.728 0.000) 3.728 4.299 ( -0.000 2.513 0.000) 2.513 4.373 ( -0.000 -4.735 0.000) 4.735 5.989 ( 0.000 1.088 0.000) 1.088 5.993 ( -0.000 0.866 0.000) 0.866 6.522 ( -0.000 2.000 0.000) 2.000 6.544 ( -0.000 -0.050 0.000) 0.050 6.670 ( 0.000 -2.203 -0.000) 2.203 6.671 ( -0.000 -2.148 0.000) 2.148 7.925 ( -0.000 -0.162 0.000) 0.162 7.945 ( -0.000 -1.976 0.000) 1.976 8.513 ( -0.000 0.942 0.000) 0.942 8.515 ( -0.000 0.526 0.000) 0.526 8.575 ( -0.000 0.528 0.000) 0.528 8.582 ( 0.000 0.018 0.000) 0.018 9.338 ( -0.000 -0.570 0.000) 0.570 9.353 ( -0.000 -1.994 0.000) 1.994 10.372 ( -0.000 1.855 0.000) 1.855 10.406 ( 0.000 -1.354 0.000) 1.354 12.193 ( 0.000 -0.588 0.000) 0.588 12.197 ( -0.000 -1.011 0.000) 1.011 12.962 ( -0.000 -0.132 0.000) 0.132 12.963 ( 0.000 -0.206 0.000) 0.206 13.101 ( 0.043 -0.667 -0.045) 0.670 13.101 ( -0.043 -0.663 0.045) 0.666 13.318 ( 0.000 0.942 0.000) 0.942 13.319 ( -0.000 0.869 0.000) 0.869 13.631 ( 0.000 -0.750 0.000) 0.750 13.642 ( -0.000 -1.786 0.000) 1.786 13.951 ( 0.000 0.306 0.000) 0.306 13.965 ( -0.000 -0.980 0.000) 0.980 14.239 ( 0.000 0.696 0.000) 0.696 14.243 ( -0.000 0.392 0.000) 0.392 ======================= Grid point 151 (69/72) ======================= q-point: ( 0.12 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 1.701 4.021 -2.321) 4.944 0.951 ( 4.312 -3.674 0.627) 5.700 1.427 ( 2.423 8.431 1.947) 8.986 1.515 ( 2.944 9.324 3.561) 10.406 1.568 ( 1.242 2.071 -0.748) 2.528 1.659 ( 0.718 -4.992 -1.097) 5.162 1.838 ( -8.207 4.159 1.443) 9.313 1.917 ( -2.410 1.600 -0.469) 2.930 1.970 ( -3.909 -6.945 0.740) 8.004 2.003 ( -2.852 -3.556 0.085) 4.559 2.249 ( 2.096 5.683 -1.879) 6.342 2.295 ( 1.509 0.764 0.338) 1.725 2.367 ( 3.237 2.671 -5.892) 7.234 2.409 ( 3.053 -0.678 -3.616) 4.781 2.620 ( -3.937 2.120 1.262) 4.646 2.674 ( -2.316 -0.236 -0.511) 2.384 2.773 ( 1.054 11.666 2.206) 11.920 2.833 ( 0.333 2.849 -0.815) 2.982 2.892 ( 1.522 -3.560 2.961) 4.874 2.938 ( -2.936 6.690 1.017) 7.376 3.023 ( -3.166 0.301 0.562) 3.229 3.065 ( 0.695 -10.228 -0.668) 10.273 3.429 ( -0.103 1.359 2.502) 2.849 3.506 ( 2.182 -5.296 -2.121) 6.108 3.777 ( -0.444 0.267 0.275) 0.586 3.804 ( -0.721 -2.056 0.312) 2.201 4.009 ( 1.410 4.618 0.417) 4.846 4.025 ( 2.053 2.918 -0.516) 3.605 4.292 ( -0.649 2.243 0.054) 2.336 4.357 ( -1.518 -4.062 -0.021) 4.336 5.983 ( -0.530 1.213 -0.072) 1.326 5.989 ( -0.434 0.793 0.104) 0.910 6.521 ( -0.108 2.060 0.388) 2.099 6.547 ( 0.261 -0.089 -0.282) 0.394 6.662 ( -0.372 -1.510 0.620) 1.674 6.682 ( 0.603 -3.150 -0.748) 3.293 7.910 ( -1.500 -0.213 -0.021) 1.515 7.929 ( -1.545 -1.975 -0.039) 2.508 8.498 ( -1.661 0.501 0.125) 1.739 8.503 ( -1.100 0.184 -0.002) 1.116 8.579 ( 0.492 1.183 0.087) 1.284 8.593 ( 1.014 -0.048 -0.177) 1.031 9.344 ( 0.580 -0.525 0.080) 0.786 9.361 ( 0.723 -2.081 -0.111) 2.206 10.371 ( -0.062 1.824 0.040) 1.826 10.405 ( -0.138 -1.303 -0.024) 1.310 12.189 ( -0.366 -0.524 0.045) 0.641 12.195 ( -0.249 -1.077 -0.044) 1.106 12.972 ( 0.875 -0.084 0.024) 0.879 12.974 ( 0.960 -0.278 0.005) 0.999 13.105 ( 0.431 -0.587 0.015) 0.729 13.107 ( 0.478 -0.716 -0.009) 0.861 13.320 ( 0.219 0.997 0.059) 1.022 13.322 ( 0.276 0.847 -0.044) 0.893 13.629 ( -0.170 -0.794 -0.035) 0.813 13.639 ( -0.210 -1.796 -0.054) 1.809 13.947 ( -0.349 0.168 0.034) 0.389 13.959 ( -0.565 -0.895 -0.023) 1.059 14.234 ( -0.487 0.726 -0.040) 0.875 14.239 ( -0.410 0.328 0.049) 0.527 ======================= Grid point 152 (70/72) ======================= q-point: ( 0.25 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 6.967 4.744 -2.039) 8.672 1.048 ( 5.475 -3.495 -3.136) 7.212 1.484 ( 0.955 5.036 2.891) 5.885 1.543 ( -0.416 2.333 1.914) 3.046 1.604 ( -1.155 9.575 2.989) 10.097 1.671 ( 4.560 6.102 -3.198) 8.262 1.748 ( -0.542 -3.471 2.646) 4.398 1.856 ( -1.636 -6.265 1.437) 6.633 1.940 ( 0.751 -2.013 -0.409) 2.187 1.977 ( 1.436 -5.951 1.186) 6.236 2.255 ( -2.257 4.324 -1.273) 5.041 2.294 ( -2.365 0.348 -0.581) 2.460 2.378 ( -2.060 3.646 -4.443) 6.105 2.434 ( -0.556 -0.505 -3.362) 3.445 2.522 ( -4.997 2.320 -0.170) 5.512 2.592 ( -4.858 -2.198 0.802) 5.393 2.747 ( -3.208 13.010 -2.048) 13.556 2.815 ( -2.823 4.835 -0.905) 5.671 2.899 ( -2.886 -2.877 0.136) 4.078 2.924 ( -5.110 -0.610 1.618) 5.395 2.968 ( 4.887 3.239 1.827) 6.141 3.115 ( 4.577 -8.808 1.887) 10.104 3.437 ( 0.330 2.831 1.561) 3.250 3.534 ( 0.590 -5.530 -0.835) 5.624 3.778 ( 1.209 1.860 0.089) 2.220 3.822 ( 2.318 -1.908 -0.762) 3.097 4.047 ( 2.147 4.628 0.602) 5.137 4.068 ( 2.158 2.528 0.027) 3.324 4.278 ( -0.575 1.545 0.367) 1.689 4.322 ( -1.666 -2.783 0.064) 3.244 5.970 ( -0.730 1.337 -0.068) 1.525 5.977 ( -0.721 0.812 0.094) 1.090 6.520 ( -0.084 2.237 0.489) 2.292 6.553 ( 0.401 -0.146 -0.387) 0.576 6.658 ( -0.110 -1.558 0.449) 1.625 6.690 ( 0.343 -3.829 -0.640) 3.897 7.868 ( -2.499 -0.319 -0.018) 2.519 7.887 ( -2.518 -2.004 -0.049) 3.219 8.457 ( -2.278 0.437 0.205) 2.328 8.470 ( -2.014 -0.761 0.187) 2.161 8.595 ( 1.064 1.857 -0.079) 2.141 8.618 ( 1.358 -0.142 -0.195) 1.380 9.360 ( 0.998 -0.492 0.141) 1.122 9.379 ( 1.077 -2.208 -0.220) 2.466 10.369 ( -0.102 1.764 0.043) 1.767 10.401 ( -0.179 -1.208 -0.030) 1.221 12.180 ( -0.503 -0.435 0.058) 0.668 12.188 ( -0.418 -1.169 -0.054) 1.243 12.993 ( 1.204 -0.050 0.034) 1.205 12.997 ( 1.235 -0.363 0.019) 1.288 13.117 ( 0.675 -0.533 -0.080) 0.864 13.119 ( 0.666 -0.700 0.075) 0.969 13.326 ( 0.317 1.073 0.034) 1.120 13.328 ( 0.345 0.852 -0.051) 0.921 13.625 ( -0.182 -0.937 -0.039) 0.955 13.634 ( -0.283 -1.794 -0.051) 1.817 13.938 ( -0.533 -0.114 0.063) 0.549 13.945 ( -0.727 -0.735 -0.050) 1.035 14.222 ( -0.661 0.763 -0.034) 1.010 14.228 ( -0.581 0.195 0.052) 0.615 ======================= Grid point 153 (71/72) ======================= q-point: ( 0.38 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 5.396 4.280 -3.143) 7.570 1.166 ( 6.693 -3.115 -3.059) 7.991 1.415 ( -5.074 7.145 3.393) 9.397 1.516 ( -3.005 -1.822 2.872) 4.538 1.669 ( 5.911 4.042 1.544) 7.325 1.750 ( 2.567 -3.436 0.042) 4.289 1.822 ( 8.839 2.542 -1.697) 9.352 1.881 ( 1.316 -1.754 -3.088) 3.787 1.981 ( 3.015 2.608 1.599) 4.295 2.052 ( 3.844 -3.368 3.365) 6.119 2.146 ( -7.369 1.591 0.035) 7.539 2.197 ( -5.270 -2.399 0.440) 5.807 2.303 ( -3.520 2.299 -2.061) 4.682 2.359 ( -7.068 -1.888 -1.353) 7.440 2.454 ( -1.059 5.570 -0.092) 5.670 2.506 ( -3.697 0.097 1.410) 3.958 2.669 ( -4.996 9.300 0.345) 10.562 2.745 ( -3.003 4.262 -2.666) 5.856 2.809 ( -3.564 1.419 -1.244) 4.033 2.841 ( -2.552 -6.460 -0.693) 6.981 3.085 ( 4.695 3.101 1.677) 5.871 3.187 ( 1.059 -6.085 0.406) 6.189 3.461 ( 2.255 3.090 0.149) 3.829 3.537 ( 0.181 -3.611 0.378) 3.635 3.820 ( 2.261 2.538 -0.304) 3.412 3.872 ( 2.235 -1.768 -0.652) 2.923 4.087 ( 1.576 4.104 0.538) 4.429 4.102 ( 1.058 2.798 0.323) 3.009 4.274 ( 0.123 0.470 0.355) 0.601 4.296 ( -0.941 -1.768 0.184) 2.012 5.957 ( -0.504 1.378 -0.032) 1.468 5.963 ( -0.547 0.925 0.038) 1.076 6.520 ( -0.020 2.452 0.319) 2.473 6.560 ( 0.306 -0.094 -0.280) 0.426 6.658 ( -0.003 -2.093 0.267) 2.110 6.694 ( 0.099 -4.074 -0.403) 4.095 7.820 ( -2.090 -0.402 -0.001) 2.128 7.838 ( -2.068 -2.086 -0.025) 2.937 8.417 ( -1.507 0.307 0.175) 1.547 8.434 ( -1.498 -1.136 0.197) 1.890 8.615 ( 0.794 2.089 -0.122) 2.239 8.641 ( 0.925 -0.260 -0.129) 0.969 9.380 ( 0.815 -0.552 0.136) 0.994 9.399 ( 0.786 -2.228 -0.212) 2.373 10.368 ( -0.079 1.717 0.023) 1.718 10.398 ( -0.118 -1.146 -0.018) 1.152 12.171 ( -0.360 -0.390 0.043) 0.533 12.180 ( -0.328 -1.215 -0.038) 1.259 13.015 ( 0.837 -0.082 0.027) 0.841 13.018 ( 0.769 -0.366 0.020) 0.851 13.129 ( 0.532 -0.521 -0.139) 0.758 13.131 ( 0.465 -0.652 0.126) 0.811 13.332 ( 0.221 1.118 0.007) 1.140 13.334 ( 0.217 0.890 -0.047) 0.917 13.623 ( -0.078 -1.123 -0.028) 1.126 13.629 ( -0.192 -1.754 -0.012) 1.765 13.927 ( -0.486 -0.196 0.038) 0.525 13.933 ( -0.384 -0.768 -0.028) 0.859 14.210 ( -0.452 0.769 -0.015) 0.892 14.218 ( -0.410 0.080 0.030) 0.419 ======================= Grid point 154 (72/72) ======================= q-point: ( 0.50 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( -0.000 4.902 0.000) 4.902 1.241 ( -0.000 -2.385 0.000) 2.385 1.371 ( -0.000 3.820 0.000) 3.820 1.465 ( -0.000 -3.320 0.000) 3.320 1.774 ( 0.000 4.509 0.000) 4.509 1.829 ( -0.000 2.601 -0.000) 2.601 1.870 ( 0.000 -1.368 0.000) 1.368 1.871 ( -0.000 -4.122 -0.000) 4.122 2.016 ( -0.000 5.525 0.000) 5.525 2.103 ( 0.000 0.966 -0.000) 0.966 2.122 ( -0.000 -0.430 0.000) 0.430 2.122 ( 0.000 -4.147 -0.000) 4.147 2.212 ( -0.000 2.567 0.000) 2.567 2.278 ( -0.000 -3.361 0.000) 3.361 2.459 ( 0.000 1.942 0.000) 1.942 2.460 ( -0.000 2.062 -0.000) 2.062 2.595 ( -0.000 9.479 0.000) 9.479 2.708 ( -0.000 2.761 0.000) 2.761 2.777 ( -0.000 2.650 0.000) 2.650 2.818 ( -0.000 -5.809 0.000) 5.809 3.144 ( -0.000 0.258 0.000) 0.258 3.176 ( -0.000 -2.964 0.000) 2.964 3.496 ( -0.000 2.100 0.000) 2.100 3.541 ( -0.000 -1.940 0.000) 1.940 3.845 ( -0.000 2.484 0.000) 2.484 3.894 ( -0.000 -1.488 0.000) 1.488 4.107 ( 0.000 3.260 0.000) 3.260 4.110 ( -0.000 3.662 0.000) 3.662 4.280 ( -0.000 -0.467 0.000) 0.467 4.285 ( -0.000 -1.110 0.000) 1.110 5.952 ( -0.000 1.367 0.000) 1.367 5.958 ( -0.000 1.000 0.000) 1.000 6.520 ( -0.000 2.553 0.000) 2.553 6.563 ( -0.000 -0.021 0.000) 0.021 6.658 ( -0.000 -2.437 0.000) 2.437 6.694 ( -0.000 -4.096 0.000) 4.096 7.797 ( -0.000 -0.432 0.000) 0.432 7.815 ( -0.000 -2.136 0.000) 2.136 8.402 ( -0.000 0.221 0.000) 0.221 8.418 ( -0.000 -1.203 0.000) 1.203 8.623 ( -0.000 2.143 0.000) 2.143 8.651 ( -0.000 -0.313 0.000) 0.313 9.389 ( -0.000 -0.609 0.000) 0.609 9.407 ( -0.000 -2.202 0.000) 2.202 10.367 ( -0.000 1.700 0.000) 1.700 10.397 ( -0.000 -1.128 0.000) 1.128 12.167 ( -0.000 -0.379 0.000) 0.379 12.176 ( -0.000 -1.226 0.000) 1.226 13.024 ( -0.000 -0.142 0.000) 0.142 13.025 ( -0.000 -0.310 0.000) 0.310 13.135 ( 0.000 -0.576 -0.000) 0.576 13.136 ( -0.000 -0.584 0.000) 0.584 13.334 ( -0.000 1.127 0.000) 1.127 13.336 ( -0.000 0.915 0.000) 0.915 13.622 ( -0.000 -1.218 0.000) 1.218 13.627 ( -0.000 -1.721 0.000) 1.721 13.922 ( -0.000 -0.151 0.000) 0.151 13.929 ( -0.000 -0.859 0.000) 0.859 14.206 ( -0.000 0.764 0.000) 0.764 14.214 ( -0.000 0.036 0.000) 0.036 =================== 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 3/13440 10.0 4.595 3.375 4.255 0.000 -0.864 0.000 3/13440 20.0 1.656 1.227 1.641 0.000 -0.168 0.000 3/13440 30.0 1.036 0.892 1.002 0.000 -0.087 0.000 3/13440 40.0 0.777 0.742 0.732 0.000 -0.060 0.000 3/13440 50.0 0.632 0.649 0.583 0.000 -0.047 0.000 3/13440 60.0 0.536 0.583 0.488 0.000 -0.039 0.000 3/13440 70.0 0.468 0.532 0.421 0.000 -0.034 0.000 3/13440 80.0 0.416 0.491 0.370 0.000 -0.030 0.000 3/13440 90.0 0.376 0.456 0.331 0.000 -0.027 0.000 3/13440 100.0 0.343 0.427 0.299 0.000 -0.025 0.000 3/13440 110.0 0.315 0.401 0.273 0.000 -0.023 0.000 3/13440 120.0 0.292 0.378 0.251 0.000 -0.021 0.000 3/13440 130.0 0.272 0.358 0.233 0.000 -0.019 0.000 3/13440 140.0 0.254 0.340 0.217 0.000 -0.018 0.000 3/13440 150.0 0.239 0.323 0.203 0.000 -0.017 0.000 3/13440 160.0 0.226 0.308 0.190 0.000 -0.016 0.000 3/13440 170.0 0.214 0.295 0.179 0.000 -0.015 0.000 3/13440 180.0 0.203 0.282 0.170 0.000 -0.014 0.000 3/13440 190.0 0.193 0.271 0.161 0.000 -0.014 0.000 3/13440 200.0 0.184 0.260 0.153 0.000 -0.013 0.000 3/13440 210.0 0.176 0.250 0.146 0.000 -0.012 0.000 3/13440 220.0 0.168 0.241 0.139 0.000 -0.012 0.000 3/13440 230.0 0.161 0.232 0.133 0.000 -0.011 0.000 3/13440 240.0 0.155 0.224 0.128 0.000 -0.011 0.000 3/13440 250.0 0.149 0.216 0.123 0.000 -0.010 0.000 3/13440 260.0 0.144 0.209 0.118 0.000 -0.010 0.000 3/13440 270.0 0.139 0.203 0.114 0.000 -0.010 0.000 3/13440 280.0 0.134 0.196 0.110 0.000 -0.009 0.000 3/13440 290.0 0.130 0.191 0.106 0.000 -0.009 0.000 3/13440 300.0 0.125 0.185 0.103 0.000 -0.009 0.000 3/13440 310.0 0.122 0.180 0.099 0.000 -0.008 0.000 3/13440 320.0 0.118 0.175 0.096 0.000 -0.008 0.000 3/13440 330.0 0.114 0.170 0.093 0.000 -0.008 0.000 3/13440 340.0 0.111 0.165 0.091 0.000 -0.008 0.000 3/13440 350.0 0.108 0.161 0.088 0.000 -0.007 0.000 3/13440 360.0 0.105 0.157 0.086 0.000 -0.007 0.000 3/13440 370.0 0.102 0.153 0.083 0.000 -0.007 0.000 3/13440 380.0 0.100 0.150 0.081 0.000 -0.007 0.000 3/13440 390.0 0.097 0.146 0.079 0.000 -0.007 0.000 3/13440 400.0 0.095 0.143 0.077 0.000 -0.007 0.000 3/13440 410.0 0.093 0.139 0.075 0.000 -0.006 0.000 3/13440 420.0 0.091 0.136 0.073 0.000 -0.006 0.000 3/13440 430.0 0.089 0.133 0.072 0.000 -0.006 0.000 3/13440 440.0 0.087 0.131 0.070 0.000 -0.006 0.000 3/13440 450.0 0.085 0.128 0.069 0.000 -0.006 0.000 3/13440 460.0 0.083 0.125 0.067 0.000 -0.006 0.000 3/13440 470.0 0.081 0.123 0.066 0.000 -0.006 0.000 3/13440 480.0 0.079 0.120 0.064 0.000 -0.005 0.000 3/13440 490.0 0.078 0.118 0.063 0.000 -0.005 0.000 3/13440 500.0 0.076 0.116 0.062 0.000 -0.005 0.000 3/13440 510.0 0.075 0.114 0.061 0.000 -0.005 0.000 3/13440 520.0 0.073 0.112 0.059 0.000 -0.005 0.000 3/13440 530.0 0.072 0.110 0.058 0.000 -0.005 0.000 3/13440 540.0 0.071 0.108 0.057 0.000 -0.005 0.000 3/13440 550.0 0.070 0.106 0.056 0.000 -0.005 0.000 3/13440 560.0 0.068 0.104 0.055 0.000 -0.005 0.000 3/13440 570.0 0.067 0.102 0.054 0.000 -0.005 0.000 3/13440 580.0 0.066 0.100 0.053 0.000 -0.005 0.000 3/13440 590.0 0.065 0.099 0.052 0.000 -0.004 0.000 3/13440 600.0 0.064 0.097 0.052 0.000 -0.004 0.000 3/13440 610.0 0.063 0.096 0.051 0.000 -0.004 0.000 3/13440 620.0 0.062 0.094 0.050 0.000 -0.004 0.000 3/13440 630.0 0.061 0.093 0.049 0.000 -0.004 0.000 3/13440 640.0 0.060 0.091 0.048 0.000 -0.004 0.000 3/13440 650.0 0.059 0.090 0.048 0.000 -0.004 0.000 3/13440 660.0 0.058 0.089 0.047 0.000 -0.004 0.000 3/13440 670.0 0.057 0.087 0.046 0.000 -0.004 0.000 3/13440 680.0 0.056 0.086 0.045 0.000 -0.004 0.000 3/13440 690.0 0.056 0.085 0.045 0.000 -0.004 0.000 3/13440 700.0 0.055 0.084 0.044 0.000 -0.004 0.000 3/13440 710.0 0.054 0.083 0.044 0.000 -0.004 0.000 3/13440 720.0 0.053 0.082 0.043 0.000 -0.004 0.000 3/13440 730.0 0.053 0.080 0.042 0.000 -0.004 0.000 3/13440 740.0 0.052 0.079 0.042 0.000 -0.004 0.000 3/13440 750.0 0.051 0.078 0.041 0.000 -0.004 0.000 3/13440 760.0 0.050 0.077 0.041 0.000 -0.003 0.000 3/13440 770.0 0.050 0.076 0.040 0.000 -0.003 0.000 3/13440 780.0 0.049 0.075 0.040 0.000 -0.003 0.000 3/13440 790.0 0.049 0.074 0.039 0.000 -0.003 0.000 3/13440 800.0 0.048 0.074 0.039 0.000 -0.003 0.000 3/13440 810.0 0.047 0.073 0.038 0.000 -0.003 0.000 3/13440 820.0 0.047 0.072 0.038 0.000 -0.003 0.000 3/13440 830.0 0.046 0.071 0.037 0.000 -0.003 0.000 3/13440 840.0 0.046 0.070 0.037 0.000 -0.003 0.000 3/13440 850.0 0.045 0.069 0.036 0.000 -0.003 0.000 3/13440 860.0 0.045 0.069 0.036 0.000 -0.003 0.000 3/13440 870.0 0.044 0.068 0.036 0.000 -0.003 0.000 3/13440 880.0 0.044 0.067 0.035 0.000 -0.003 0.000 3/13440 890.0 0.043 0.066 0.035 0.000 -0.003 0.000 3/13440 900.0 0.043 0.066 0.034 0.000 -0.003 0.000 3/13440 910.0 0.042 0.065 0.034 0.000 -0.003 0.000 3/13440 920.0 0.042 0.064 0.034 0.000 -0.003 0.000 3/13440 930.0 0.041 0.063 0.033 0.000 -0.003 0.000 3/13440 940.0 0.041 0.063 0.033 0.000 -0.003 0.000 3/13440 950.0 0.040 0.062 0.033 0.000 -0.003 0.000 3/13440 960.0 0.040 0.062 0.032 0.000 -0.003 0.000 3/13440 970.0 0.040 0.061 0.032 0.000 -0.003 0.000 3/13440 980.0 0.039 0.060 0.032 0.000 -0.003 0.000 3/13440 990.0 0.039 0.060 0.031 0.000 -0.003 0.000 3/13440 1000.0 0.038 0.059 0.031 0.000 -0.003 0.000 3/13440 Thermal conductivity related properties were written into "kappa-m874.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:43:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|