# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/5d1ef029-0669-43ab-abb3-15e5b0746c06/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for Ba(LaSe2)2 / I-42d (122) / materials id 37741](https://mdr.nims.go.jp/datasets/75bb2126-b72f-4598-8514-a7ae09f6874d) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 09:30:03]-------------------------Compiled with OpenMP support (max 32 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I-42d (122)Number of symmetry operations in supercell: 32------------------------------ primitive cell ------------------------------Lattice vectors: a -4.588212624999999 4.588212624999999 4.564320135000000 b 4.588212624999999 -4.588212624999999 4.564320135000000 c 4.588212624999999 4.588212624999999 -4.564320135000000Atomic positions (fractional): *1 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 2 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 *3 La 0.37500000000000 0.99717004899729 0.12217004899729 138.905 4 La 0.74717004899729 0.62500000000000 0.62217004899729 138.905 5 La 0.87500000000000 0.25282995100271 0.87782995100271 138.905 6 La 0.00282995100271 0.12500000000000 0.37782995100271 138.905 *7 Se 0.10753844610494 0.51979570261605 0.74665486745928 78.960 8 Se 0.63911642135434 0.89246155389506 0.41225725651110 78.960 9 Se 0.26979570261605 0.35753844610495 0.24665486745928 78.960 10 Se 0.97685916484324 0.73020429738395 0.08774274348890 78.960 11 Se 0.64246155389505 0.88911642135434 0.91225725651110 78.960 12 Se 0.48020429738395 0.22685916484324 0.58774274348890 78.960 13 Se 0.77314083515676 0.36088357864566 0.25334513254072 78.960 14 Se 0.11088357864566 0.02314083515676 0.75334513254072 78.960-------------------------------- unit cell ---------------------------------Lattice vectors: a 9.176425249999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.176425249999998 0.000000000000000 c 0.000000000000000 0.000000000000000 9.128640270000000Atomic positions (fractional): *1 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 1 2 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 2 3 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 2 *5 La 0.37217004899729 0.75000000000000 0.62500000000000 138.905 > 3 6 La 0.25000000000000 0.37217004899729 0.37500000000000 138.905 > 4 7 La 0.12782995100271 0.75000000000000 0.12500000000000 138.905 > 5 8 La 0.25000000000000 0.12782995100271 0.87500000000000 138.905 > 6 9 La 0.87217004899729 0.25000000000000 0.12500000000000 138.905 > 3 10 La 0.75000000000000 0.87217004899729 0.87500000000000 138.905 > 4 11 La 0.62782995100271 0.25000000000000 0.62500000000000 138.905 > 5 12 La 0.75000000000000 0.62782995100271 0.37500000000000 138.905 > 6 *13 Se 0.57945606198519 0.16719880547409 0.94033964063085 78.960 > 7 14 Se 0.33280119452591 0.07945606198519 0.55966035936915 78.960 > 8 15 Se 0.16719880547409 0.07945606198519 0.19033964063085 78.960 > 9 16 Se 0.92054393801481 0.16719880547409 0.80966035936915 78.960 > 10 17 Se 0.57945606198519 0.33280119452591 0.30966035936915 78.960 > 11 18 Se 0.16719880547409 0.42054393801481 0.05966035936915 78.960 > 12 19 Se 0.92054393801481 0.33280119452591 0.44033964063085 78.960 > 13 20 Se 0.33280119452591 0.42054393801481 0.69033964063085 78.960 > 14 21 Se 0.07945606198519 0.66719880547409 0.44033964063085 78.960 > 7 22 Se 0.83280119452591 0.57945606198519 0.05966035936915 78.960 > 8 23 Se 0.66719880547409 0.57945606198519 0.69033964063085 78.960 > 9 24 Se 0.42054393801481 0.66719880547409 0.30966035936915 78.960 > 10 25 Se 0.07945606198519 0.83280119452591 0.80966035936915 78.960 > 11 26 Se 0.66719880547409 0.92054393801481 0.55966035936915 78.960 > 12 27 Se 0.42054393801481 0.83280119452591 0.94033964063085 78.960 > 13 28 Se 0.83280119452591 0.92054393801481 0.19033964063085 78.960 > 14-------------------------------- super cell --------------------------------Lattice vectors: a 9.176425249999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.176425249999998 0.000000000000000 c 0.000000000000000 0.000000000000000 18.257280540000000Atomic positions (fractional): *1 Ba 0.00000000000000 0.50000000000000 0.37500000000000 137.327 > 1 2 Ba 0.00000000000000 0.50000000000000 0.87500000000000 137.327 > 1 3 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 2 4 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 2 5 Ba 0.50000000000000 0.00000000000000 0.12500000000000 137.327 > 1 6 Ba 0.50000000000000 0.00000000000000 0.62500000000000 137.327 > 1 7 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 2 8 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 2 *9 La 0.37217004899729 0.75000000000000 0.31250000000000 138.905 > 3 10 La 0.37217004899729 0.75000000000000 0.81250000000000 138.905 > 3 11 La 0.25000000000000 0.37217004899729 0.18750000000000 138.905 > 4 12 La 0.25000000000000 0.37217004899729 0.68750000000000 138.905 > 4 13 La 0.12782995100271 0.75000000000000 0.06250000000000 138.905 > 5 14 La 0.12782995100271 0.75000000000000 0.56250000000000 138.905 > 5 15 La 0.25000000000000 0.12782995100271 0.43750000000000 138.905 > 6 16 La 0.25000000000000 0.12782995100271 0.93750000000000 138.905 > 6 17 La 0.87217004899729 0.25000000000000 0.06250000000000 138.905 > 3 18 La 0.87217004899729 0.25000000000000 0.56250000000000 138.905 > 3 19 La 0.75000000000000 0.87217004899729 0.43750000000000 138.905 > 4 20 La 0.75000000000000 0.87217004899729 0.93750000000000 138.905 > 4 21 La 0.62782995100271 0.25000000000000 0.31250000000000 138.905 > 5 22 La 0.62782995100271 0.25000000000000 0.81250000000000 138.905 > 5 23 La 0.75000000000000 0.62782995100271 0.18750000000000 138.905 > 6 24 La 0.75000000000000 0.62782995100271 0.68750000000000 138.905 > 6 *25 Se 0.57945606198519 0.16719880547409 0.47016982031543 78.960 > 7 26 Se 0.57945606198519 0.16719880547409 0.97016982031543 78.960 > 7 27 Se 0.33280119452591 0.07945606198519 0.27983017968457 78.960 > 8 28 Se 0.33280119452591 0.07945606198519 0.77983017968457 78.960 > 8 29 Se 0.16719880547409 0.07945606198519 0.09516982031543 78.960 > 9 30 Se 0.16719880547409 0.07945606198519 0.59516982031543 78.960 > 9 31 Se 0.92054393801481 0.16719880547409 0.40483017968457 78.960 > 10 32 Se 0.92054393801481 0.16719880547409 0.90483017968457 78.960 > 10 33 Se 0.57945606198519 0.33280119452591 0.15483017968457 78.960 > 11 34 Se 0.57945606198519 0.33280119452591 0.65483017968457 78.960 > 11 35 Se 0.16719880547409 0.42054393801481 0.02983017968457 78.960 > 12 36 Se 0.16719880547409 0.42054393801481 0.52983017968457 78.960 > 12 37 Se 0.92054393801481 0.33280119452591 0.22016982031543 78.960 > 13 38 Se 0.92054393801481 0.33280119452591 0.72016982031543 78.960 > 13 39 Se 0.33280119452591 0.42054393801481 0.34516982031543 78.960 > 14 40 Se 0.33280119452591 0.42054393801481 0.84516982031543 78.960 > 14 41 Se 0.07945606198519 0.66719880547409 0.22016982031543 78.960 > 7 42 Se 0.07945606198519 0.66719880547409 0.72016982031543 78.960 > 7 43 Se 0.83280119452591 0.57945606198519 0.02983017968457 78.960 > 8 44 Se 0.83280119452591 0.57945606198519 0.52983017968457 78.960 > 8 45 Se 0.66719880547409 0.57945606198519 0.34516982031543 78.960 > 9 46 Se 0.66719880547409 0.57945606198519 0.84516982031543 78.960 > 9 47 Se 0.42054393801481 0.66719880547409 0.15483017968457 78.960 > 10 48 Se 0.42054393801481 0.66719880547409 0.65483017968457 78.960 > 10 49 Se 0.07945606198519 0.83280119452591 0.40483017968457 78.960 > 11 50 Se 0.07945606198519 0.83280119452591 0.90483017968457 78.960 > 11 51 Se 0.66719880547409 0.92054393801481 0.27983017968457 78.960 > 12 52 Se 0.66719880547409 0.92054393801481 0.77983017968457 78.960 > 12 53 Se 0.42054393801481 0.83280119452591 0.47016982031543 78.960 > 13 54 Se 0.42054393801481 0.83280119452591 0.97016982031543 78.960 > 13 55 Se 0.83280119452591 0.92054393801481 0.09516982031543 78.960 > 14 56 Se 0.83280119452591 0.92054393801481 0.59516982031543 78.960 > 14----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 9.0389094 0.0000000 0.0000000 0.0000000 9.0389094 0.0000000 0.0000000 0.0000000 8.6195052-------------------------- Born effective charges -------------------------- 1 Ba 2.5206178 0.1183151 0.0000000 -0.1183151 2.5206178 0.0000000 0.0000000 0.0000000 2.9132031 2 Ba 2.5206178 -0.1183151 0.0000000 0.1183151 2.5206178 0.0000000 0.0000000 0.0000000 2.9132031 3 La 3.8908841 0.0000000 0.0000000 0.0000000 4.2486079 0.5179581 0.0000000 0.4635854 4.0041500 4 La 4.2486079 0.0000000 0.5179581 0.0000000 3.8908841 0.0000000 0.4635854 0.0000000 4.0041500 5 La 3.8908841 0.0000000 0.0000000 0.0000000 4.2486079 -0.5179581 0.0000000 -0.4635854 4.0041500 6 La 4.2486079 0.0000000 -0.5179581 0.0000000 3.8908841 0.0000000 -0.4635854 0.0000000 4.0041500 7 Se -2.9457071 0.1700448 -0.2348342 0.1515932 -2.3843478 0.1829133 -0.3329649 0.1102141 -2.7303758 8 Se -2.3843478 -0.1515932 0.1829133 -0.1700448 -2.9457071 0.2348342 0.1102141 0.3329649 -2.7303758 9 Se -2.3843478 0.1515932 0.1829133 0.1700448 -2.9457071 -0.2348342 0.1102141 -0.3329649 -2.7303758 10 Se -2.9457071 -0.1700448 -0.2348342 -0.1515932 -2.3843478 -0.1829133 -0.3329649 -0.1102141 -2.7303758 11 Se -2.9457071 -0.1700448 0.2348342 -0.1515932 -2.3843478 0.1829133 0.3329649 0.1102141 -2.7303758 12 Se -2.3843478 -0.1515932 -0.1829133 -0.1700448 -2.9457071 -0.2348342 -0.1102141 -0.3329649 -2.7303758 13 Se -2.9457071 0.1700448 0.2348342 0.1515932 -2.3843478 -0.1829133 0.3329649 -0.1102141 -2.7303758 14 Se -2.3843478 0.1515932 -0.1829133 0.1700448 -2.9457071 0.2348342 -0.1102141 0.3329649 -2.7303758----------------------------------------------------------------------------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: 168/168Permutation basis: 4326/4326Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 474Number of blocks in projector: 474Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 192Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 123Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 96Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 63Use standard eigh solver.Tree of FC basis block matrices:- (474, 457), data: False|-- (63, 60), data: True|-- (96, 93), data: True|-- (123, 118), data: True|-- (192, 186), data: True-----Solver_atoms: 1 -- 56 / 56Time (Solver_compr_matrix_reshape): 0.001Solver_block: 100 / 240 - Time: 0.137Solver_block: 200 / 240 - Time: 0.138Solver_block: 240 / 240 - Time: 0.061Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.341--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 168/168Permutation basis: 4326/4326Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 474Number of blocks in projector: 474Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 192Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 123Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 96Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 63Use standard eigh solver.Tree of FC basis block matrices:- (474, 457), data: False|-- (63, 60), data: True|-- (96, 93), data: True|-- (123, 118), data: True|-- (192, 186), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 09:30:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 09:30:10]-------------------------Compiled with OpenMP support (max 32 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [1 1 2]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I-42d (122)------------------------------ primitive cell ------------------------------Lattice vectors: a -4.588212624999999 4.588212624999999 4.564320135000000 b 4.588212624999999 -4.588212624999999 4.564320135000000 c 4.588212624999999 4.588212624999999 -4.564320135000000Atomic positions (fractional): 1 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 2 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 3 La 0.37500000000000 0.99717004899729 0.12217004899729 138.905 4 La 0.74717004899729 0.62500000000000 0.62217004899729 138.905 5 La 0.87500000000000 0.25282995100271 0.87782995100271 138.905 6 La 0.00282995100271 0.12500000000000 0.37782995100271 138.905 7 Se 0.10753844610494 0.51979570261605 0.74665486745928 78.960 8 Se 0.63911642135434 0.89246155389506 0.41225725651110 78.960 9 Se 0.26979570261605 0.35753844610495 0.24665486745928 78.960 10 Se 0.97685916484324 0.73020429738395 0.08774274348890 78.960 11 Se 0.64246155389505 0.88911642135434 0.91225725651110 78.960 12 Se 0.48020429738395 0.22685916484324 0.58774274348890 78.960 13 Se 0.77314083515676 0.36088357864566 0.25334513254072 78.960 14 Se 0.11088357864566 0.02314083515676 0.75334513254072 78.960-------------------------------- supercell ---------------------------------Lattice vectors: a 9.176425249999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.176425249999998 0.000000000000000 c 0.000000000000000 0.000000000000000 18.257280540000000Atomic positions (fractional): 1 Ba 0.00000000000000 0.50000000000000 0.37500000000000 137.327 > 1 2 Ba 0.00000000000000 0.50000000000000 0.87500000000000 137.327 > 1 3 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 3 4 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 3 5 Ba 0.50000000000000 0.00000000000000 0.12500000000000 137.327 > 1 6 Ba 0.50000000000000 0.00000000000000 0.62500000000000 137.327 > 1 7 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 3 8 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 3 9 La 0.37217004899729 0.75000000000000 0.31250000000000 138.905 > 9 10 La 0.37217004899729 0.75000000000000 0.81250000000000 138.905 > 9 11 La 0.25000000000000 0.37217004899729 0.18750000000000 138.905 > 11 12 La 0.25000000000000 0.37217004899729 0.68750000000000 138.905 > 11 13 La 0.12782995100271 0.75000000000000 0.06250000000000 138.905 > 13 14 La 0.12782995100271 0.75000000000000 0.56250000000000 138.905 > 13 15 La 0.25000000000000 0.12782995100271 0.43750000000000 138.905 > 15 16 La 0.25000000000000 0.12782995100271 0.93750000000000 138.905 > 15 17 La 0.87217004899729 0.25000000000000 0.06250000000000 138.905 > 9 18 La 0.87217004899729 0.25000000000000 0.56250000000000 138.905 > 9 19 La 0.75000000000000 0.87217004899729 0.43750000000000 138.905 > 11 20 La 0.75000000000000 0.87217004899729 0.93750000000000 138.905 > 11 21 La 0.62782995100271 0.25000000000000 0.31250000000000 138.905 > 13 22 La 0.62782995100271 0.25000000000000 0.81250000000000 138.905 > 13 23 La 0.75000000000000 0.62782995100271 0.18750000000000 138.905 > 15 24 La 0.75000000000000 0.62782995100271 0.68750000000000 138.905 > 15 25 Se 0.57945606198519 0.16719880547409 0.47016982031543 78.960 > 25 26 Se 0.57945606198519 0.16719880547409 0.97016982031543 78.960 > 25 27 Se 0.33280119452591 0.07945606198519 0.27983017968457 78.960 > 27 28 Se 0.33280119452591 0.07945606198519 0.77983017968457 78.960 > 27 29 Se 0.16719880547409 0.07945606198519 0.09516982031543 78.960 > 29 30 Se 0.16719880547409 0.07945606198519 0.59516982031543 78.960 > 29 31 Se 0.92054393801481 0.16719880547409 0.40483017968457 78.960 > 31 32 Se 0.92054393801481 0.16719880547409 0.90483017968457 78.960 > 31 33 Se 0.57945606198519 0.33280119452591 0.15483017968457 78.960 > 33 34 Se 0.57945606198519 0.33280119452591 0.65483017968457 78.960 > 33 35 Se 0.16719880547409 0.42054393801481 0.02983017968457 78.960 > 35 36 Se 0.16719880547409 0.42054393801481 0.52983017968457 78.960 > 35 37 Se 0.92054393801481 0.33280119452591 0.22016982031543 78.960 > 37 38 Se 0.92054393801481 0.33280119452591 0.72016982031543 78.960 > 37 39 Se 0.33280119452591 0.42054393801481 0.34516982031543 78.960 > 39 40 Se 0.33280119452591 0.42054393801481 0.84516982031543 78.960 > 39 41 Se 0.07945606198519 0.66719880547409 0.22016982031543 78.960 > 25 42 Se 0.07945606198519 0.66719880547409 0.72016982031543 78.960 > 25 43 Se 0.83280119452591 0.57945606198519 0.02983017968457 78.960 > 27 44 Se 0.83280119452591 0.57945606198519 0.52983017968457 78.960 > 27 45 Se 0.66719880547409 0.57945606198519 0.34516982031543 78.960 > 29 46 Se 0.66719880547409 0.57945606198519 0.84516982031543 78.960 > 29 47 Se 0.42054393801481 0.66719880547409 0.15483017968457 78.960 > 31 48 Se 0.42054393801481 0.66719880547409 0.65483017968457 78.960 > 31 49 Se 0.07945606198519 0.83280119452591 0.40483017968457 78.960 > 33 50 Se 0.07945606198519 0.83280119452591 0.90483017968457 78.960 > 33 51 Se 0.66719880547409 0.92054393801481 0.27983017968457 78.960 > 35 52 Se 0.66719880547409 0.92054393801481 0.77983017968457 78.960 > 35 53 Se 0.42054393801481 0.83280119452591 0.47016982031543 78.960 > 37 54 Se 0.42054393801481 0.83280119452591 0.97016982031543 78.960 > 37 55 Se 0.83280119452591 0.92054393801481 0.09516982031543 78.960 > 39 56 Se 0.83280119452591 0.92054393801481 0.59516982031543 78.960 > 39----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 9.0389094 0.0000000 0.0000000 0.0000000 9.0389094 0.0000000 0.0000000 0.0000000 8.6195052-------------------------- Born effective charges -------------------------- 1 Ba 2.5206178 0.1183151 0.0000000 -0.1183151 2.5206178 0.0000000 0.0000000 0.0000000 2.9132031 2 Ba 2.5206178 -0.1183151 0.0000000 0.1183151 2.5206178 0.0000000 0.0000000 0.0000000 2.9132031 3 La 3.8908841 0.0000000 0.0000000 0.0000000 4.2486079 0.5179581 0.0000000 0.4635854 4.0041500 4 La 4.2486079 0.0000000 0.5179581 0.0000000 3.8908841 0.0000000 0.4635854 0.0000000 4.0041500 5 La 3.8908841 0.0000000 0.0000000 0.0000000 4.2486079 -0.5179581 0.0000000 -0.4635854 4.0041500 6 La 4.2486079 0.0000000 -0.5179581 0.0000000 3.8908841 0.0000000 -0.4635854 0.0000000 4.0041500 7 Se -2.9457071 0.1700448 -0.2348342 0.1515932 -2.3843478 0.1829133 -0.3329649 0.1102141 -2.7303758 8 Se -2.3843478 -0.1515932 0.1829133 -0.1700448 -2.9457071 0.2348342 0.1102141 0.3329649 -2.7303758 9 Se -2.3843478 0.1515932 0.1829133 0.1700448 -2.9457071 -0.2348342 0.1102141 -0.3329649 -2.7303758 10 Se -2.9457071 -0.1700448 -0.2348342 -0.1515932 -2.3843478 -0.1829133 -0.3329649 -0.1102141 -2.7303758 11 Se -2.9457071 -0.1700448 0.2348342 -0.1515932 -2.3843478 0.1829133 0.3329649 0.1102141 -2.7303758 12 Se -2.3843478 -0.1515932 -0.1829133 -0.1700448 -2.9457071 -0.2348342 -0.1102141 -0.3329649 -2.7303758 13 Se -2.9457071 0.1700448 0.2348342 0.1515932 -2.3843478 -0.1829133 0.3329649 -0.1102141 -2.7303758 14 Se -2.3843478 0.1515932 -0.1829133 0.1700448 -2.9457071 0.2348342 -0.1102141 0.3329649 -2.7303758----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 9, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 25, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency 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 09:30:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 09:30:14]-------------------------Compiled with OpenMP support (max 32 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [1 1 2]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I-42d (122)------------------------------ primitive cell ------------------------------Lattice vectors: a -4.588212624999999 4.588212624999999 4.564320135000000 b 4.588212624999999 -4.588212624999999 4.564320135000000 c 4.588212624999999 4.588212624999999 -4.564320135000000Atomic positions (fractional): 1 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 2 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 3 La 0.37500000000000 0.99717004899729 0.12217004899729 138.905 4 La 0.74717004899729 0.62500000000000 0.62217004899729 138.905 5 La 0.87500000000000 0.25282995100271 0.87782995100271 138.905 6 La 0.00282995100271 0.12500000000000 0.37782995100271 138.905 7 Se 0.10753844610494 0.51979570261605 0.74665486745928 78.960 8 Se 0.63911642135434 0.89246155389506 0.41225725651110 78.960 9 Se 0.26979570261605 0.35753844610495 0.24665486745928 78.960 10 Se 0.97685916484324 0.73020429738395 0.08774274348890 78.960 11 Se 0.64246155389505 0.88911642135434 0.91225725651110 78.960 12 Se 0.48020429738395 0.22685916484324 0.58774274348890 78.960 13 Se 0.77314083515676 0.36088357864566 0.25334513254072 78.960 14 Se 0.11088357864566 0.02314083515676 0.75334513254072 78.960-------------------------------- supercell ---------------------------------Lattice vectors: a 9.176425249999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.176425249999998 0.000000000000000 c 0.000000000000000 0.000000000000000 18.257280540000000Atomic positions (fractional): 1 Ba 0.00000000000000 0.50000000000000 0.37500000000000 137.327 > 1 2 Ba 0.00000000000000 0.50000000000000 0.87500000000000 137.327 > 1 3 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 3 4 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 3 5 Ba 0.50000000000000 0.00000000000000 0.12500000000000 137.327 > 1 6 Ba 0.50000000000000 0.00000000000000 0.62500000000000 137.327 > 1 7 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 3 8 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 3 9 La 0.37217004899729 0.75000000000000 0.31250000000000 138.905 > 9 10 La 0.37217004899729 0.75000000000000 0.81250000000000 138.905 > 9 11 La 0.25000000000000 0.37217004899729 0.18750000000000 138.905 > 11 12 La 0.25000000000000 0.37217004899729 0.68750000000000 138.905 > 11 13 La 0.12782995100271 0.75000000000000 0.06250000000000 138.905 > 13 14 La 0.12782995100271 0.75000000000000 0.56250000000000 138.905 > 13 15 La 0.25000000000000 0.12782995100271 0.43750000000000 138.905 > 15 16 La 0.25000000000000 0.12782995100271 0.93750000000000 138.905 > 15 17 La 0.87217004899729 0.25000000000000 0.06250000000000 138.905 > 9 18 La 0.87217004899729 0.25000000000000 0.56250000000000 138.905 > 9 19 La 0.75000000000000 0.87217004899729 0.43750000000000 138.905 > 11 20 La 0.75000000000000 0.87217004899729 0.93750000000000 138.905 > 11 21 La 0.62782995100271 0.25000000000000 0.31250000000000 138.905 > 13 22 La 0.62782995100271 0.25000000000000 0.81250000000000 138.905 > 13 23 La 0.75000000000000 0.62782995100271 0.18750000000000 138.905 > 15 24 La 0.75000000000000 0.62782995100271 0.68750000000000 138.905 > 15 25 Se 0.57945606198519 0.16719880547409 0.47016982031543 78.960 > 25 26 Se 0.57945606198519 0.16719880547409 0.97016982031543 78.960 > 25 27 Se 0.33280119452591 0.07945606198519 0.27983017968457 78.960 > 27 28 Se 0.33280119452591 0.07945606198519 0.77983017968457 78.960 > 27 29 Se 0.16719880547409 0.07945606198519 0.09516982031543 78.960 > 29 30 Se 0.16719880547409 0.07945606198519 0.59516982031543 78.960 > 29 31 Se 0.92054393801481 0.16719880547409 0.40483017968457 78.960 > 31 32 Se 0.92054393801481 0.16719880547409 0.90483017968457 78.960 > 31 33 Se 0.57945606198519 0.33280119452591 0.15483017968457 78.960 > 33 34 Se 0.57945606198519 0.33280119452591 0.65483017968457 78.960 > 33 35 Se 0.16719880547409 0.42054393801481 0.02983017968457 78.960 > 35 36 Se 0.16719880547409 0.42054393801481 0.52983017968457 78.960 > 35 37 Se 0.92054393801481 0.33280119452591 0.22016982031543 78.960 > 37 38 Se 0.92054393801481 0.33280119452591 0.72016982031543 78.960 > 37 39 Se 0.33280119452591 0.42054393801481 0.34516982031543 78.960 > 39 40 Se 0.33280119452591 0.42054393801481 0.84516982031543 78.960 > 39 41 Se 0.07945606198519 0.66719880547409 0.22016982031543 78.960 > 25 42 Se 0.07945606198519 0.66719880547409 0.72016982031543 78.960 > 25 43 Se 0.83280119452591 0.57945606198519 0.02983017968457 78.960 > 27 44 Se 0.83280119452591 0.57945606198519 0.52983017968457 78.960 > 27 45 Se 0.66719880547409 0.57945606198519 0.34516982031543 78.960 > 29 46 Se 0.66719880547409 0.57945606198519 0.84516982031543 78.960 > 29 47 Se 0.42054393801481 0.66719880547409 0.15483017968457 78.960 > 31 48 Se 0.42054393801481 0.66719880547409 0.65483017968457 78.960 > 31 49 Se 0.07945606198519 0.83280119452591 0.40483017968457 78.960 > 33 50 Se 0.07945606198519 0.83280119452591 0.90483017968457 78.960 > 33 51 Se 0.66719880547409 0.92054393801481 0.27983017968457 78.960 > 35 52 Se 0.66719880547409 0.92054393801481 0.77983017968457 78.960 > 35 53 Se 0.42054393801481 0.83280119452591 0.47016982031543 78.960 > 37 54 Se 0.42054393801481 0.83280119452591 0.97016982031543 78.960 > 37 55 Se 0.83280119452591 0.92054393801481 0.09516982031543 78.960 > 39 56 Se 0.83280119452591 0.92054393801481 0.59516982031543 78.960 > 39----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 9.0389094 0.0000000 0.0000000 0.0000000 9.0389094 0.0000000 0.0000000 0.0000000 8.6195052-------------------------- Born effective charges -------------------------- 1 Ba 2.5206178 0.1183151 0.0000000 -0.1183151 2.5206178 0.0000000 0.0000000 0.0000000 2.9132031 2 Ba 2.5206178 -0.1183151 0.0000000 0.1183151 2.5206178 0.0000000 0.0000000 0.0000000 2.9132031 3 La 3.8908841 0.0000000 0.0000000 0.0000000 4.2486079 0.5179581 0.0000000 0.4635854 4.0041500 4 La 4.2486079 0.0000000 0.5179581 0.0000000 3.8908841 0.0000000 0.4635854 0.0000000 4.0041500 5 La 3.8908841 0.0000000 0.0000000 0.0000000 4.2486079 -0.5179581 0.0000000 -0.4635854 4.0041500 6 La 4.2486079 0.0000000 -0.5179581 0.0000000 3.8908841 0.0000000 -0.4635854 0.0000000 4.0041500 7 Se -2.9457071 0.1700448 -0.2348342 0.1515932 -2.3843478 0.1829133 -0.3329649 0.1102141 -2.7303758 8 Se -2.3843478 -0.1515932 0.1829133 -0.1700448 -2.9457071 0.2348342 0.1102141 0.3329649 -2.7303758 9 Se -2.3843478 0.1515932 0.1829133 0.1700448 -2.9457071 -0.2348342 0.1102141 -0.3329649 -2.7303758 10 Se -2.9457071 -0.1700448 -0.2348342 -0.1515932 -2.3843478 -0.1829133 -0.3329649 -0.1102141 -2.7303758 11 Se -2.9457071 -0.1700448 0.2348342 -0.1515932 -2.3843478 0.1829133 0.3329649 0.1102141 -2.7303758 12 Se -2.3843478 -0.1515932 -0.1829133 -0.1700448 -2.9457071 -0.2348342 -0.1102141 -0.3329649 -2.7303758 13 Se -2.9457071 0.1700448 0.2348342 0.1515932 -2.3843478 -0.1829133 0.3329649 -0.1102141 -2.7303758 14 Se -2.3843478 0.1515932 -0.1829133 0.1700448 -2.9457071 0.2348342 -0.1102141 0.3329649 -2.7303758----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx)Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 8 8 8 ]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: 0.57, Number of G-points: 321, Lambda: 0.18Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/59) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 59Calculating Gamma of ph-isotope with tetrahedron methodFrequency 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 2.221 ( 0.000 -0.000 0.000) 0.000 2.221 ( 0.000 0.000 0.000) 0.000 2.293 ( 0.000 0.000 0.000) 0.000 2.381 ( -0.000 0.000 0.000) 0.000 2.485 ( -0.000 -0.000 0.000) 0.000 2.485 ( 0.000 0.000 0.000) 0.000 2.522 ( 0.000 -0.000 0.000) 0.000 2.579 ( 0.000 0.000 0.000) 0.000 2.837 ( 0.000 0.000 0.000) 0.000 2.860 ( -0.000 -0.000 0.000) 0.000 2.860 ( 0.000 0.000 0.000) 0.000 3.028 ( -0.000 0.000 0.000) 0.000 3.028 ( 0.000 0.000 0.000) 0.000 3.064 ( 0.000 0.000 0.000) 0.000 3.123 ( -0.000 0.000 0.000) 0.000 3.359 ( 0.000 0.000 0.000) 0.000 3.362 ( 0.000 0.000 0.000) 0.000 3.362 ( 0.000 0.000 0.000) 0.000 3.403 ( 0.000 -0.000 0.000) 0.000 3.714 ( -0.000 -0.000 0.000) 0.000 3.757 ( 0.000 0.000 0.000) 0.000 3.757 ( -0.000 0.000 0.000) 0.000 4.047 ( 0.000 0.000 0.000) 0.000 4.047 ( 0.000 0.000 0.000) 0.000 4.060 ( 0.000 0.000 0.000) 0.000 4.079 ( 0.000 0.000 0.000) 0.000 4.105 ( 0.000 0.000 0.000) 0.000 4.231 ( -0.000 -0.000 0.000) 0.000 4.231 ( 0.000 0.000 0.000) 0.000 4.444 ( 0.000 0.000 0.000) 0.000 4.463 ( 0.000 0.000 0.000) 0.000 4.510 ( -0.000 0.000 0.000) 0.000 4.561 ( -0.000 -0.000 0.000) 0.000 4.561 ( 0.000 0.000 0.000) 0.000 4.773 ( -0.000 -0.000 0.000) 0.000 4.896 ( 0.000 0.000 0.000) 0.000 4.901 ( 0.000 0.000 0.000) 0.000 4.901 ( 0.000 0.000 0.000) 0.000 5.136 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/59) =======================q-point: ( 0.12 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.391 ( 0.000 12.502 16.010) 20.313 0.451 ( 0.000 16.867 15.667) 23.021 0.762 ( 0.000 23.169 31.478) 39.085 2.183 ( -0.000 -3.357 -2.929) 4.456 2.205 ( -0.000 -1.725 -3.754) 4.131 2.224 ( -0.000 -1.018 -3.164) 3.324 2.416 ( -0.000 -5.081 3.964) 6.444 2.471 ( -0.000 0.144 -2.074) 2.079 2.478 ( -0.000 -0.125 -1.056) 1.063 2.536 ( 0.000 1.296 2.024) 2.404 2.569 ( -0.000 1.127 -3.783) 3.947 2.765 ( -0.000 -5.803 -3.944) 7.017 2.845 ( -0.000 -3.663 -0.471) 3.694 2.879 ( 0.000 -0.078 0.691) 0.696 2.988 ( -0.000 3.879 -6.894) 7.910 3.064 ( 0.000 0.291 1.689) 1.713 3.066 ( 0.000 2.131 1.358) 2.527 3.262 ( 0.000 1.127 7.742) 7.824 3.341 ( -0.000 -2.627 0.185) 2.634 3.381 ( 0.000 2.141 -0.471) 2.192 3.437 ( 0.000 1.990 0.569) 2.070 3.479 ( 0.000 4.874 -0.535) 4.903 3.702 ( -0.000 -1.870 -1.031) 2.135 3.743 ( -0.000 1.380 -3.326) 3.601 3.894 ( -0.000 6.984 -15.118) 16.654 3.947 ( -0.000 -0.551 -7.679) 7.698 4.024 ( -0.000 -5.908 0.529) 5.932 4.094 ( 0.000 1.092 1.469) 1.830 4.129 ( 0.000 0.692 0.392) 0.795 4.163 ( 0.000 -2.097 2.664) 3.390 4.241 ( 0.000 1.547 1.853) 2.414 4.284 ( 0.000 6.292 -1.188) 6.403 4.402 ( -0.000 -3.604 0.370) 3.623 4.458 ( 0.000 0.797 -0.132) 0.808 4.559 ( 0.000 0.879 -0.629) 1.081 4.630 ( 0.000 6.873 -0.258) 6.878 4.782 ( 0.000 1.603 -0.999) 1.888 4.887 ( -0.000 -1.832 1.797) 2.566 4.904 ( 0.000 -0.713 1.393) 1.565 4.924 ( 0.000 1.244 1.898) 2.270 5.127 ( -0.000 -0.978 0.063) 0.980 5.819 ( -0.000 -19.175 14.558) 24.075======================= Grid point 2 (3/59) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.772 ( 0.000 12.092 14.975) 19.248 0.885 ( 0.000 16.113 14.684) 21.800 1.473 ( 0.000 20.557 27.702) 34.496 2.053 ( -0.000 -6.886 -6.322) 9.348 2.087 ( -0.000 -5.668 -2.783) 6.314 2.210 ( -0.000 2.482 -3.213) 4.060 2.362 ( -0.000 -5.275 -0.909) 5.353 2.418 ( -0.000 -4.221 -1.299) 4.416 2.463 ( 0.000 2.043 -2.398) 3.150 2.500 ( -0.000 -1.184 -4.390) 4.546 2.596 ( 0.000 1.766 2.584) 3.129 2.685 ( -0.000 1.598 -3.002) 3.401 2.800 ( -0.000 -1.322 0.224) 1.341 2.877 ( -0.000 1.727 -4.014) 4.370 2.939 ( -0.000 -2.577 -1.572) 3.019 3.078 ( 0.000 -1.853 2.313) 2.964 3.136 ( 0.000 0.881 3.547) 3.655 3.292 ( -0.000 -3.116 -1.562) 3.485 3.334 ( 0.000 0.599 1.914) 2.006 3.365 ( -0.000 -0.444 -1.137) 1.221 3.504 ( 0.000 4.683 2.210) 5.178 3.569 ( 0.000 0.639 3.929) 3.980 3.669 ( -0.000 0.553 -2.346) 2.410 3.696 ( -0.000 -0.468 -5.059) 5.081 3.779 ( -0.000 2.338 -10.510) 10.767 3.855 ( -0.000 -0.119 -4.610) 4.612 3.916 ( -0.000 -7.243 -0.905) 7.300 4.067 ( -0.000 -3.085 -2.922) 4.249 4.105 ( -0.000 -4.178 -1.341) 4.388 4.186 ( 0.000 2.633 3.466) 4.353 4.307 ( 0.000 -0.702 4.947) 4.997 4.372 ( 0.000 3.873 2.889) 4.832 4.430 ( 0.000 2.908 3.520) 4.566 4.463 ( 0.000 0.530 -0.248) 0.585 4.578 ( 0.000 2.802 -0.003) 2.802 4.696 ( 0.000 3.782 -1.454) 4.052 4.773 ( -0.000 0.583 -2.490) 2.557 4.893 ( 0.000 -1.107 1.602) 1.947 4.915 ( 0.000 -0.518 0.949) 1.081 4.973 ( 0.000 1.537 1.701) 2.293 5.131 ( 0.000 0.444 2.403) 2.444 5.728 ( -0.000 -11.494 2.764) 11.821======================= Grid point 3 (4/59) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.125 ( 0.000 11.011 13.236) 17.217 1.278 ( 0.000 13.822 11.747) 18.139 1.841 ( -0.000 -8.608 -7.668) 11.528 1.946 ( -0.000 -5.515 -0.963) 5.598 2.029 ( 0.000 10.638 9.644) 14.359 2.154 ( -0.000 -4.029 -2.175) 4.579 2.297 ( -0.000 -1.637 -0.210) 1.650 2.377 ( -0.000 -0.985 -0.730) 1.226 2.450 ( 0.000 3.847 -0.239) 3.854 2.518 ( 0.000 3.946 4.809) 6.221 2.630 ( 0.000 0.735 -0.088) 0.740 2.696 ( 0.000 3.449 -0.806) 3.542 2.789 ( -0.000 0.362 -6.106) 6.117 2.847 ( 0.000 1.051 2.709) 2.906 2.893 ( -0.000 -2.635 0.327) 2.655 3.057 ( -0.000 -5.228 0.839) 5.295 3.130 ( -0.000 -4.388 -2.177) 4.898 3.230 ( -0.000 -3.288 -2.458) 4.106 3.351 ( 0.000 2.325 0.817) 2.464 3.387 ( 0.000 1.559 1.992) 2.529 3.561 ( -0.000 -2.114 -2.351) 3.162 3.587 ( 0.000 2.241 -1.865) 2.915 3.594 ( -0.000 -1.033 -3.239) 3.400 3.619 ( -0.000 -2.476 -2.619) 3.605 3.691 ( -0.000 0.467 -4.510) 4.534 3.826 ( 0.000 1.131 -1.037) 1.534 3.857 ( -0.000 -2.271 1.499) 2.721 3.981 ( -0.000 -3.210 -1.935) 3.748 4.055 ( -0.000 -1.153 -0.555) 1.280 4.264 ( 0.000 2.550 1.909) 3.185 4.355 ( 0.000 -0.887 3.684) 3.790 4.427 ( 0.000 0.125 0.089) 0.153 4.496 ( 0.000 4.178 1.818) 4.557 4.530 ( 0.000 2.427 4.082) 4.749 4.628 ( 0.000 1.561 1.508) 2.171 4.681 ( -0.000 -1.222 -2.081) 2.413 4.751 ( -0.000 1.820 -2.733) 3.284 4.880 ( -0.000 -2.122 -0.634) 2.214 4.916 ( -0.000 -0.424 0.411) 0.590 4.998 ( 0.000 0.514 0.243) 0.568 5.229 ( 0.000 5.096 5.680) 7.631 5.586 ( -0.000 -9.271 -2.526) 9.609======================= Grid point 4 (5/59) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 78Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.370 ( 0.000 0.000 0.000) 0.000 1.461 ( 0.000 0.000 0.000) 0.000 1.735 ( 0.000 0.000 0.000) 0.000 1.787 ( 0.000 0.000 0.000) 0.000 2.065 ( 0.000 -0.000 0.000) 0.000 2.202 ( 0.000 0.000 0.000) 0.000 2.317 ( 0.000 0.000 0.000) 0.000 2.321 ( -0.000 -0.000 -0.000) 0.000 2.501 ( 0.000 0.000 0.000) 0.000 2.637 ( 0.000 -0.000 0.000) 0.000 2.657 ( 0.000 0.000 0.000) 0.000 2.718 ( -0.000 -0.000 -0.000) 0.000 2.807 ( 0.000 0.000 0.000) 0.000 2.865 ( 0.000 -0.000 0.000) 0.000 2.905 ( 0.000 0.000 0.000) 0.000 2.955 ( 0.000 -0.000 0.000) 0.000 3.014 ( -0.000 -0.000 -0.000) 0.000 3.181 ( 0.000 0.000 0.000) 0.000 3.396 ( 0.000 0.000 0.000) 0.000 3.437 ( 0.000 0.000 0.000) 0.000 3.489 ( -0.000 -0.000 -0.000) 0.000 3.540 ( 0.000 -0.000 0.000) 0.000 3.565 ( 0.000 0.000 0.000) 0.000 3.622 ( 0.000 0.000 0.000) 0.000 3.666 ( 0.000 0.000 0.000) 0.000 3.833 ( 0.000 0.000 -0.000) 0.000 3.855 ( 0.000 -0.000 0.000) 0.000 3.944 ( 0.000 0.000 0.000) 0.000 4.046 ( 0.000 0.000 0.000) 0.000 4.295 ( 0.000 0.000 0.000) 0.000 4.377 ( 0.000 0.000 0.000) 0.000 4.422 ( 0.000 0.000 0.000) 0.000 4.578 ( -0.000 -0.000 0.000) 0.000 4.583 ( 0.000 -0.000 0.000) 0.000 4.593 ( 0.000 0.000 0.000) 0.000 4.678 ( 0.000 0.000 0.000) 0.000 4.748 ( 0.000 0.000 0.000) 0.000 4.847 ( 0.000 0.000 0.000) 0.000 4.915 ( 0.000 0.000 0.000) 0.000 5.002 ( 0.000 0.000 0.000) 0.000 5.369 ( -0.000 -0.000 -0.000) 0.000 5.442 ( 0.000 0.000 0.000) 0.000======================= Grid point 10 (6/59) =======================q-point: ( 0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.692 ( 7.512 7.512 16.707) 19.798 0.754 ( 10.440 10.440 16.234) 21.943 1.324 ( 11.393 11.393 33.197) 36.900 2.112 ( -2.779 -2.779 -4.080) 5.665 2.126 ( -3.092 -3.092 -4.251) 6.099 2.194 ( 1.706 1.706 -3.617) 4.348 2.391 ( -3.416 -3.416 -3.078) 5.729 2.431 ( -2.272 -2.272 0.045) 3.214 2.483 ( -0.496 -0.496 -5.711) 5.754 2.494 ( 1.495 1.495 -1.788) 2.769 2.562 ( -1.268 -1.268 2.552) 3.119 2.703 ( 0.584 0.584 -3.842) 3.929 2.783 ( -0.491 -0.491 -3.420) 3.489 2.890 ( 3.536 3.536 -7.856) 9.313 2.950 ( -1.221 -1.221 3.494) 3.897 3.099 ( -0.925 -0.925 4.230) 4.427 3.122 ( 0.813 0.813 4.320) 4.470 3.294 ( -3.189 -3.189 2.047) 4.953 3.353 ( -0.958 -0.958 1.528) 2.042 3.367 ( 0.725 0.725 -2.989) 3.160 3.465 ( 2.621 2.621 1.974) 4.200 3.557 ( 1.655 1.655 6.001) 6.441 3.657 ( -0.717 -0.717 -3.731) 3.866 3.699 ( 1.747 1.747 -6.258) 6.728 3.745 ( -0.582 -0.582 -5.324) 5.387 3.852 ( -0.001 -0.001 -5.770) 5.770 4.001 ( -3.883 -3.883 -2.710) 6.123 4.098 ( -3.277 -3.277 -2.702) 5.364 4.121 ( -1.979 -1.979 0.537) 2.850 4.162 ( -1.692 -1.692 4.327) 4.945 4.303 ( 3.393 3.393 -0.546) 4.829 4.336 ( 0.714 0.714 6.605) 6.682 4.426 ( 0.569 0.569 1.266) 1.500 4.441 ( 1.127 1.127 2.753) 3.181 4.602 ( 3.137 3.137 -0.824) 4.513 4.633 ( 4.169 4.169 -1.835) 6.175 4.774 ( 1.117 1.117 -1.573) 2.229 4.900 ( -0.998 -0.998 1.347) 1.951 4.926 ( -0.478 -0.478 1.674) 1.806 4.956 ( 1.263 1.263 1.796) 2.533 5.129 ( 0.093 0.093 0.361) 0.385 5.821 ( -8.802 -8.802 1.050) 12.492======================= Grid point 11 (7/59) =======================q-point: ( 0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.024 ( 5.137 8.705 15.256) 18.301 1.128 ( 6.004 12.739 14.084) 19.917 1.865 ( 3.828 9.122 15.541) 18.422 1.967 ( 0.625 -6.529 -4.727) 8.085 2.039 ( -2.251 -3.474 -0.583) 4.181 2.188 ( 2.908 1.486 0.369) 3.287 2.300 ( -4.015 -2.644 -3.588) 5.999 2.363 ( -2.849 -3.216 -2.229) 4.840 2.413 ( -2.449 -0.013 -2.478) 3.483 2.503 ( 4.019 3.467 0.307) 5.316 2.593 ( -1.387 3.148 0.044) 3.440 2.681 ( 3.766 0.111 -1.998) 4.264 2.759 ( -0.786 4.354 -4.298) 6.169 2.837 ( 3.444 2.373 -3.931) 5.740 2.964 ( -0.701 -4.868 3.958) 6.313 3.121 ( -0.656 -4.159 3.595) 5.537 3.175 ( -0.871 -2.088 1.640) 2.794 3.267 ( -1.218 -3.093 1.361) 3.592 3.336 ( -0.690 -0.417 -0.984) 1.272 3.352 ( -1.882 0.721 -0.427) 2.060 3.537 ( 0.092 1.552 1.584) 2.219 3.590 ( -0.074 -0.775 -3.122) 3.218 3.610 ( -0.623 -1.353 -1.356) 2.014 3.628 ( -0.963 0.660 -3.198) 3.405 3.697 ( 0.133 -1.110 -1.885) 2.192 3.798 ( -0.671 0.745 -2.912) 3.080 3.894 ( -2.960 -5.201 -0.968) 6.062 4.018 ( -2.313 -2.022 -3.314) 4.519 4.065 ( -1.963 -5.501 0.413) 5.856 4.189 ( -5.579 0.449 1.276) 5.740 4.352 ( 1.544 3.175 1.034) 3.678 4.416 ( 0.147 0.877 3.886) 3.987 4.493 ( 4.422 3.152 2.498) 5.977 4.522 ( 3.169 2.443 4.027) 5.677 4.614 ( 3.779 2.160 -0.824) 4.430 4.673 ( 0.644 4.267 -2.567) 5.021 4.759 ( 2.661 0.399 -2.095) 3.410 4.903 ( -0.575 -0.619 0.605) 1.039 4.928 ( 0.620 -1.212 0.538) 1.464 4.996 ( 1.243 1.043 0.947) 1.879 5.163 ( -1.036 2.537 3.018) 4.076 5.679 ( -4.663 -8.440 -3.942) 10.417======================= Grid point 12 (8/59) =======================q-point: ( 0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.332 ( 4.152 7.437 12.132) 14.824 1.437 ( 3.165 7.072 6.614) 10.187 1.753 ( 1.256 -4.710 -4.579) 6.688 1.873 ( -1.866 -7.063 -6.974) 10.100 2.044 ( 2.468 1.877 -3.790) 4.897 2.205 ( -4.233 -1.624 1.345) 4.729 2.284 ( -4.909 -1.024 -1.323) 5.186 2.328 ( 2.317 -0.076 0.846) 2.468 2.475 ( 1.672 5.989 2.355) 6.649 2.612 ( 0.807 1.963 -0.145) 2.127 2.642 ( 2.658 3.259 0.593) 4.247 2.696 ( 1.421 6.106 4.198) 7.545 2.751 ( 3.057 6.054 -1.080) 6.867 2.876 ( 0.702 1.702 1.640) 2.466 2.930 ( 0.226 -5.074 2.921) 5.859 3.050 ( -0.093 -8.659 -1.383) 8.769 3.110 ( 1.939 -9.694 -3.259) 10.410 3.182 ( -2.812 -3.099 0.074) 4.185 3.367 ( -1.793 2.094 0.883) 2.895 3.393 ( -2.453 3.484 2.245) 4.816 3.486 ( -2.769 -2.294 -2.919) 4.631 3.546 ( -0.114 -1.858 -0.968) 2.098 3.587 ( 1.481 -0.238 -1.398) 2.050 3.640 ( -0.623 0.576 1.882) 2.065 3.651 ( -0.801 -2.781 1.366) 3.200 3.790 ( -2.650 2.306 -1.904) 3.996 3.853 ( -3.684 -1.853 0.410) 4.144 3.955 ( -1.305 -1.692 -1.610) 2.676 4.027 ( -2.063 -2.270 1.513) 3.420 4.208 ( -7.709 0.892 0.004) 7.760 4.401 ( 2.400 1.167 0.770) 2.778 4.465 ( 2.391 1.115 1.009) 2.825 4.540 ( 4.600 2.710 -0.478) 5.360 4.592 ( 2.946 1.314 0.367) 3.247 4.633 ( 0.686 -0.045 0.248) 0.731 4.684 ( 1.389 2.205 -1.501) 3.007 4.746 ( 4.282 2.806 -1.584) 5.359 4.890 ( 1.023 -2.857 0.990) 3.192 4.919 ( 0.698 -0.360 -0.044) 0.787 5.008 ( 1.219 -0.104 0.352) 1.273 5.279 ( -2.607 6.238 3.964) 7.837 5.495 ( -3.227 -7.016 -6.929) 10.375======================= Grid point 13 (9/59) =======================q-point: (-0.50 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.304 ( 3.840 -10.564 -9.580) 14.769 1.469 ( 3.380 -9.287 -5.316) 11.222 1.748 ( 1.022 4.928 3.672) 6.230 1.839 ( -0.527 7.494 4.295) 8.654 2.076 ( -0.206 5.625 0.703) 5.673 2.183 ( -0.318 -5.343 0.487) 5.375 2.249 ( -4.121 1.277 -2.717) 5.099 2.336 ( -0.084 0.912 -0.649) 1.122 2.520 ( 2.239 -2.765 -1.457) 3.845 2.577 ( 0.428 -0.992 -5.895) 5.994 2.664 ( 3.197 -0.674 -0.769) 3.356 2.722 ( 0.202 -3.197 -2.106) 3.834 2.770 ( 2.314 3.458 -2.848) 5.042 2.863 ( 1.273 -0.925 -0.226) 1.590 2.938 ( 0.264 -5.124 0.346) 5.143 3.013 ( 1.142 0.218 4.518) 4.665 3.068 ( 0.979 5.133 6.515) 8.352 3.188 ( -3.264 -0.308 2.630) 4.203 3.372 ( -2.366 -0.565 -1.192) 2.708 3.410 ( 0.122 -3.189 -0.700) 3.268 3.488 ( -4.298 3.574 1.798) 5.871 3.545 ( -1.329 1.390 1.638) 2.526 3.611 ( 1.323 0.752 5.078) 5.301 3.643 ( 0.926 -2.056 0.729) 2.370 3.678 ( -3.017 -0.875 4.486) 5.476 3.797 ( -1.414 2.314 -1.533) 3.115 3.839 ( -4.245 -1.136 1.011) 4.509 3.940 ( -1.836 1.466 0.096) 2.352 4.033 ( -0.677 -1.192 2.728) 3.053 4.210 ( -7.497 0.051 -0.756) 7.535 4.388 ( 3.273 -0.901 -2.613) 4.283 4.467 ( 3.636 -1.242 -1.141) 4.008 4.548 ( 2.313 -0.117 -3.841) 4.485 4.568 ( 1.376 0.514 -2.299) 2.728 4.623 ( 3.135 0.856 -0.681) 3.320 4.706 ( 2.340 0.872 0.846) 2.636 4.770 ( 2.146 1.640 -0.791) 2.814 4.884 ( 1.825 -1.378 3.111) 3.861 4.914 ( 0.662 -0.096 -0.381) 0.770 5.009 ( 0.965 -0.339 0.151) 1.034 5.285 ( -2.623 -5.398 -7.291) 9.443 5.441 ( -3.189 8.263 1.105) 8.925======================= Grid point 14 (10/59) =======================q-point: (-0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.993 ( 5.745 -13.286 -10.866) 18.100 1.140 ( 4.834 -15.423 -12.765) 20.596 1.805 ( 5.855 -15.934 -14.482) 22.314 1.962 ( -0.696 5.970 5.144) 7.911 2.004 ( 0.744 2.890 2.817) 4.104 2.228 ( -1.538 3.362 3.285) 4.946 2.270 ( -2.673 3.025 0.471) 4.064 2.321 ( -2.740 2.479 -2.330) 4.368 2.456 ( -1.106 0.943 2.816) 3.169 2.536 ( 4.099 -0.583 0.356) 4.155 2.632 ( 0.209 -4.119 -1.117) 4.273 2.692 ( -0.018 1.285 -0.041) 1.286 2.803 ( 0.274 -0.037 -2.149) 2.167 2.888 ( 0.800 3.356 0.133) 3.452 2.904 ( 1.645 0.433 3.445) 3.842 3.061 ( 0.488 0.139 1.492) 1.576 3.149 ( 1.006 0.529 -0.227) 1.159 3.224 ( -4.111 1.535 0.367) 4.403 3.356 ( -0.015 -0.452 0.909) 1.015 3.372 ( -0.024 -2.354 1.047) 2.577 3.536 ( -2.921 -0.178 -0.533) 2.975 3.575 ( 0.935 0.750 -2.860) 3.101 3.630 ( -2.193 0.062 3.189) 3.870 3.698 ( -3.194 1.055 1.393) 3.641 3.737 ( -2.402 -0.416 6.608) 7.043 3.836 ( -3.376 1.024 3.675) 5.094 3.870 ( 0.855 3.251 4.023) 5.243 4.013 ( -0.682 3.458 4.942) 6.070 4.070 ( 0.249 -0.409 4.365) 4.392 4.186 ( -4.444 -1.273 -1.417) 4.835 4.319 ( 2.995 -0.493 -5.679) 6.439 4.401 ( -0.016 -2.592 -3.275) 4.177 4.482 ( 3.077 -1.904 -4.491) 5.767 4.518 ( 3.345 -2.230 -0.946) 4.130 4.639 ( 3.170 0.224 -0.153) 3.182 4.718 ( 1.557 0.149 0.685) 1.707 4.788 ( 0.656 0.596 1.224) 1.511 4.893 ( -0.159 -1.008 -0.450) 1.115 4.913 ( 1.252 -0.338 0.272) 1.325 4.995 ( 0.711 -1.122 -1.468) 1.979 5.139 ( -0.748 -1.240 -5.363) 5.555 5.555 ( -4.145 8.980 -2.658) 10.241======================= Grid point 15 (11/59) =======================q-point: (-0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.663 ( 9.348 -14.506 -8.953) 19.441 0.744 ( 7.818 -16.460 -12.349) 22.013 1.242 ( 13.329 -28.053 -16.130) 34.997 2.107 ( -1.434 5.054 2.670) 5.893 2.125 ( -2.440 5.373 4.222) 7.256 2.255 ( 1.539 -1.064 1.380) 2.325 2.343 ( 0.598 5.912 -2.551) 6.466 2.369 ( -8.089 5.410 1.743) 9.886 2.508 ( -1.461 -1.770 -0.189) 2.303 2.543 ( 2.300 -1.504 1.220) 3.007 2.583 ( -0.959 -1.121 2.685) 3.064 2.724 ( 1.801 2.766 1.340) 3.562 2.784 ( -0.673 1.455 -0.843) 1.811 2.907 ( 1.561 1.141 -0.594) 2.023 2.994 ( -0.392 2.672 3.731) 4.606 3.064 ( 0.188 -0.798 0.132) 0.831 3.108 ( 1.002 -2.788 -1.875) 3.506 3.237 ( -4.882 0.372 -1.553) 5.136 3.346 ( 2.379 -1.830 0.787) 3.103 3.410 ( 1.198 1.441 2.964) 3.507 3.475 ( -0.159 -3.292 -1.557) 3.645 3.512 ( 0.574 -1.825 -4.777) 5.146 3.678 ( -0.491 2.290 0.979) 2.538 3.732 ( -4.095 0.616 1.489) 4.401 3.810 ( -5.465 2.569 2.604) 6.576 3.914 ( -4.429 2.494 5.114) 7.211 4.016 ( 1.800 5.612 3.100) 6.659 4.106 ( 2.068 0.643 2.465) 3.281 4.143 ( -0.240 -2.503 5.539) 6.083 4.162 ( 0.552 -1.636 5.278) 5.553 4.240 ( 0.796 1.144 -4.779) 4.978 4.332 ( -0.747 -1.668 -2.242) 2.893 4.411 ( 1.483 -0.534 -1.559) 2.217 4.478 ( 2.387 -4.378 2.174) 5.440 4.631 ( 4.861 -1.082 0.246) 4.986 4.703 ( 0.084 -2.889 -1.536) 3.273 4.812 ( 1.147 -0.551 1.607) 2.050 4.864 ( -1.118 -0.554 -1.553) 1.992 4.894 ( -0.269 0.095 -1.797) 1.820 4.941 ( 0.170 -0.943 -3.100) 3.244 5.115 ( 1.637 2.154 -0.885) 2.847 5.593 ( -5.268 7.750 -9.197) 13.130======================= Grid point 16 (12/59) =======================q-point: (-0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 90Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.389 ( 14.169 -14.169 -0.000) 20.038 0.409 ( 14.955 -14.955 -0.000) 21.150 0.719 ( 25.944 -25.944 -0.000) 36.690 2.174 ( -2.670 2.670 0.000) 3.776 2.232 ( -3.765 3.765 0.000) 5.325 2.255 ( 0.720 -0.720 -0.000) 1.019 2.364 ( -0.910 0.910 0.000) 1.287 2.457 ( -3.456 3.456 0.000) 4.888 2.484 ( -2.070 2.070 0.000) 2.927 2.519 ( 2.158 -2.158 -0.000) 3.052 2.600 ( 0.663 -0.663 -0.000) 0.938 2.780 ( -2.175 2.175 0.000) 3.077 2.809 ( -1.916 1.916 0.000) 2.709 2.903 ( 0.697 -0.697 -0.000) 0.986 3.051 ( 1.638 -1.638 -0.000) 2.317 3.060 ( -0.319 0.319 0.000) 0.451 3.083 ( -2.618 2.618 0.000) 3.702 3.173 ( 3.897 -3.897 -0.000) 5.512 3.342 ( -0.047 0.047 0.000) 0.066 3.401 ( 2.729 -2.729 -0.000) 3.860 3.437 ( 1.984 -1.984 -0.000) 2.806 3.495 ( -2.677 2.677 0.000) 3.786 3.720 ( -0.348 0.348 0.000) 0.492 3.739 ( -1.419 1.419 0.000) 2.007 3.890 ( -6.127 6.127 0.000) 8.665 4.023 ( -4.051 4.051 0.000) 5.729 4.047 ( 0.314 -0.314 -0.000) 0.444 4.091 ( 1.006 -1.006 -0.000) 1.422 4.143 ( 1.599 -1.599 -0.000) 2.262 4.209 ( -0.307 0.307 0.000) 0.434 4.247 ( 2.626 -2.626 -0.000) 3.713 4.341 ( -3.775 3.775 0.000) 5.339 4.418 ( -1.215 1.215 0.000) 1.719 4.519 ( 2.231 -2.231 -0.000) 3.156 4.584 ( 2.952 -2.952 -0.000) 4.175 4.615 ( 2.986 -2.986 -0.000) 4.222 4.802 ( 1.791 -1.791 -0.000) 2.534 4.854 ( -0.735 0.735 0.000) 1.039 4.889 ( -0.803 0.803 0.000) 1.135 4.903 ( 0.490 -0.490 -0.000) 0.693 5.133 ( -0.136 0.136 0.000) 0.193 5.539 ( -2.227 2.227 0.000) 3.149======================= Grid point 19 (13/59) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.309 ( 6.661 6.661 14.250) 17.083 1.400 ( 7.711 7.711 10.003) 14.798 1.847 ( -3.859 -3.859 -7.910) 9.610 1.857 ( -1.756 -1.756 -5.717) 6.233 2.099 ( 1.584 1.584 1.266) 2.573 2.156 ( -3.722 -3.722 -7.746) 9.366 2.235 ( -4.016 -4.016 -3.324) 6.580 2.381 ( -1.598 -1.598 2.015) 3.027 2.410 ( 5.880 5.880 7.555) 11.234 2.620 ( 4.077 4.077 0.600) 5.797 2.622 ( 5.246 5.246 5.868) 9.459 2.686 ( 2.563 2.563 -5.052) 6.217 2.705 ( 4.012 4.012 0.164) 5.676 2.872 ( 2.187 2.187 2.460) 3.951 2.978 ( -3.916 -3.916 1.829) 5.832 3.140 ( -3.493 -3.493 3.462) 6.032 3.157 ( -4.436 -4.436 0.739) 6.317 3.240 ( -5.031 -5.031 -2.310) 7.480 3.319 ( 0.734 0.734 -2.013) 2.265 3.333 ( 0.569 0.569 1.835) 2.004 3.479 ( -3.344 -3.344 -3.466) 5.863 3.553 ( -0.784 -0.784 -1.202) 1.635 3.604 ( -2.216 -2.216 0.124) 3.137 3.621 ( 2.069 2.069 1.328) 3.214 3.685 ( -0.670 -0.670 1.128) 1.473 3.747 ( -2.049 -2.049 -2.182) 3.627 3.819 ( -4.784 -4.784 -0.386) 6.776 3.965 ( -0.651 -0.651 -1.667) 1.904 4.039 ( -2.694 -2.694 0.355) 3.826 4.134 ( -3.919 -3.919 2.214) 5.969 4.402 ( 3.955 3.955 0.390) 5.606 4.462 ( 0.486 0.486 1.544) 1.690 4.588 ( 4.196 4.196 0.102) 5.934 4.607 ( 1.985 1.985 1.552) 3.208 4.635 ( 1.983 1.983 -0.470) 2.844 4.655 ( 3.334 3.334 -2.740) 5.453 4.768 ( 2.688 2.688 -2.572) 4.590 4.905 ( 0.164 0.164 0.239) 0.333 4.940 ( -0.129 -0.129 0.659) 0.684 5.037 ( 1.656 1.656 1.412) 2.734 5.194 ( 0.347 0.347 3.158) 3.196 5.522 ( -5.886 -5.886 -7.760) 11.380======================= Grid point 20 (14/59) =======================q-point: (-0.62 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.488 ( 5.333 -5.344 -3.767) 8.437 1.573 ( 5.064 2.740 9.660) 11.246 1.715 ( -3.428 1.615 -5.091) 6.347 1.782 ( 2.401 -0.165 -1.372) 2.770 2.006 ( -2.822 0.549 -5.027) 5.791 2.139 ( -2.419 3.108 -2.390) 4.607 2.191 ( -3.639 -0.993 3.970) 5.476 2.378 ( 1.491 -2.042 0.956) 2.703 2.532 ( 2.992 6.225 -1.106) 6.995 2.601 ( 5.340 -0.176 -4.059) 6.710 2.676 ( 1.842 6.025 -4.431) 7.702 2.716 ( 4.786 4.804 0.897) 6.840 2.872 ( 3.008 -3.649 -0.872) 4.809 2.897 ( -0.172 -3.305 -0.315) 3.324 2.979 ( 0.608 0.701 7.403) 7.461 3.051 ( 0.296 -5.908 1.703) 6.156 3.099 ( -1.396 -6.829 1.179) 7.069 3.149 ( -5.473 -3.507 1.688) 6.716 3.304 ( -5.362 1.930 -2.376) 6.174 3.373 ( -3.619 1.594 0.895) 4.054 3.441 ( -1.219 -0.053 0.566) 1.345 3.534 ( -0.637 -0.569 -0.130) 0.864 3.610 ( -1.970 -0.975 3.323) 3.984 3.640 ( -0.650 -0.702 2.111) 2.318 3.683 ( -0.104 -1.853 0.199) 1.866 3.743 ( -3.271 0.300 2.489) 4.121 3.782 ( -4.207 -1.165 2.780) 5.176 3.930 ( -0.321 -1.672 -0.442) 1.759 4.034 ( -2.217 -0.328 1.744) 2.840 4.136 ( -3.930 -2.001 3.358) 5.543 4.437 ( 3.889 0.444 -1.724) 4.277 4.489 ( 0.629 3.741 -0.425) 3.817 4.569 ( 3.859 -0.075 -3.999) 5.558 4.604 ( 2.940 1.392 -3.435) 4.731 4.665 ( 2.982 0.673 -1.881) 3.589 4.698 ( 1.707 3.439 1.146) 4.006 4.770 ( 3.043 3.101 -2.528) 5.027 4.911 ( 0.320 -0.328 0.448) 0.641 4.947 ( 1.120 -0.364 0.962) 1.521 5.058 ( 4.102 -1.863 1.898) 4.889 5.269 ( -3.922 3.457 1.211) 5.366 5.328 ( -4.255 -3.008 -8.839) 10.261======================= Grid point 21 (15/59) =======================q-point: (-0.50 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 260Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.264 ( 7.824 -12.196 -7.135) 16.151 1.416 ( 6.059 -13.203 -9.825) 17.538 1.819 ( -3.644 8.301 0.495) 9.079 1.877 ( 2.500 5.485 6.053) 8.543 2.020 ( -8.254 6.410 -2.015) 10.643 2.138 ( -3.549 -4.344 0.425) 5.625 2.278 ( 4.176 2.354 4.557) 6.615 2.344 ( 6.196 -2.802 -2.787) 7.349 2.471 ( 0.806 -5.417 -4.865) 7.325 2.578 ( 3.845 1.936 -1.190) 4.467 2.677 ( 0.866 -0.863 -2.649) 2.917 2.722 ( 3.201 -2.359 -1.148) 4.139 2.764 ( 2.684 4.352 -2.969) 5.913 2.864 ( 0.004 1.825 -1.102) 2.131 2.953 ( -0.700 -6.095 1.985) 6.448 3.092 ( -0.989 -1.649 3.661) 4.135 3.120 ( -3.157 0.131 0.407) 3.186 3.173 ( 0.193 1.171 4.285) 4.446 3.300 ( -6.160 2.986 -1.855) 7.093 3.399 ( -3.204 -2.424 1.774) 4.392 3.456 ( -3.285 2.372 0.625) 4.100 3.541 ( -0.344 2.834 -2.101) 3.545 3.612 ( -5.055 -2.123 1.740) 5.753 3.672 ( -0.368 -0.728 0.523) 0.969 3.711 ( -2.279 0.427 3.948) 4.579 3.752 ( -3.427 -1.665 3.273) 5.023 3.863 ( 1.357 0.933 6.187) 6.402 3.963 ( -2.528 1.797 6.247) 6.975 4.065 ( -1.006 0.623 3.154) 3.368 4.167 ( -1.047 -1.923 5.216) 5.657 4.377 ( 3.973 -1.228 -5.780) 7.121 4.474 ( 3.784 -2.971 -3.581) 5.997 4.538 ( 2.140 2.479 -4.052) 5.210 4.570 ( 3.709 -0.221 -2.159) 4.298 4.641 ( 1.498 1.939 -1.859) 3.075 4.739 ( -0.297 1.272 -0.410) 1.369 4.780 ( 3.463 2.464 -1.106) 4.392 4.900 ( -0.314 -1.085 -0.517) 1.243 4.953 ( 1.022 -0.767 0.474) 1.363 5.040 ( 1.788 -3.684 -0.509) 4.127 5.145 ( -0.631 -1.469 -6.294) 6.494 5.379 ( -5.265 7.123 -1.042) 8.919======================= Grid point 22 (16/59) =======================q-point: (-0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.999 ( 11.008 -13.771 -5.140) 18.365 1.085 ( 9.998 -15.186 -8.674) 20.145 1.790 ( 13.888 -20.658 -7.224) 25.919 1.952 ( -5.749 8.509 0.972) 10.315 2.064 ( -1.860 2.838 1.696) 3.794 2.125 ( -9.163 6.803 1.233) 11.479 2.271 ( 1.010 -0.165 -0.394) 1.097 2.337 ( 4.661 1.955 0.632) 5.094 2.501 ( -0.632 1.819 3.750) 4.216 2.571 ( -0.749 -2.005 -0.904) 2.323 2.620 ( 1.482 -2.506 -0.190) 2.918 2.709 ( 3.749 2.594 -0.778) 4.625 2.778 ( -0.420 0.741 -1.071) 1.368 2.885 ( -0.154 2.888 -0.670) 2.969 2.936 ( -2.341 0.871 0.467) 2.541 3.104 ( 1.451 -1.998 1.804) 3.058 3.141 ( -4.839 0.329 0.335) 4.862 3.178 ( 2.171 -1.320 -0.557) 2.601 3.358 ( -3.261 3.997 1.573) 5.393 3.387 ( -1.925 -0.979 0.891) 2.336 3.487 ( -2.006 2.087 -1.499) 3.260 3.531 ( -0.144 -0.037 -1.900) 1.905 3.628 ( -4.243 0.106 0.833) 4.326 3.659 ( -0.745 0.237 0.726) 1.067 3.748 ( -5.150 1.326 0.086) 5.319 3.780 ( -3.978 0.674 2.221) 4.606 3.977 ( 0.726 2.635 5.057) 5.748 4.081 ( -3.718 0.857 7.958) 8.825 4.171 ( 2.447 1.573 7.971) 8.485 4.219 ( 3.084 -2.364 4.511) 5.954 4.259 ( 2.203 -1.849 -6.004) 6.658 4.380 ( 3.212 -3.177 -2.911) 5.374 4.464 ( 3.993 -1.517 -5.305) 6.811 4.554 ( 1.267 -0.744 0.280) 1.496 4.664 ( 0.457 2.477 -0.611) 2.592 4.730 ( 0.670 -1.218 -1.024) 1.726 4.802 ( 0.841 2.766 -1.473) 3.245 4.873 ( -0.686 -1.467 -0.706) 1.766 4.917 ( -0.115 -3.122 -2.022) 3.722 4.956 ( 0.091 -1.392 -2.723) 3.060 5.120 ( 3.073 1.337 -0.203) 3.357 5.434 ( -5.489 5.432 -3.558) 8.503======================= Grid point 23 (17/59) =======================q-point: (-0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 95Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.769 ( 13.679 -13.679 -0.000) 19.345 0.810 ( 14.386 -14.386 -0.000) 20.345 1.400 ( 23.717 -23.717 -0.000) 33.541 2.077 ( -7.368 7.368 0.000) 10.420 2.112 ( -1.644 1.644 0.000) 2.324 2.246 ( -9.791 9.791 0.000) 13.847 2.272 ( 0.183 -0.183 -0.000) 0.259 2.360 ( 0.973 -0.973 -0.000) 1.375 2.486 ( 1.284 -1.284 -0.000) 1.816 2.585 ( -1.756 1.756 0.000) 2.483 2.590 ( 2.766 -2.766 -0.000) 3.912 2.747 ( -1.937 1.937 0.000) 2.739 2.773 ( 0.627 -0.627 -0.000) 0.887 2.907 ( -0.816 0.816 0.000) 1.154 2.977 ( -4.178 4.178 0.000) 5.909 3.079 ( 1.964 -1.964 -0.000) 2.777 3.133 ( 3.460 -3.460 -0.000) 4.893 3.172 ( -2.756 2.756 0.000) 3.897 3.391 ( 1.519 -1.519 -0.000) 2.149 3.411 ( -3.251 3.251 0.000) 4.598 3.487 ( 2.917 -2.917 -0.000) 4.125 3.489 ( 0.895 -0.895 -0.000) 1.265 3.652 ( -4.194 4.194 0.000) 5.932 3.689 ( -1.470 1.470 0.000) 2.079 3.767 ( -2.754 2.754 0.000) 3.894 3.854 ( -7.081 7.081 0.000) 10.014 4.050 ( -0.491 0.491 0.000) 0.694 4.131 ( 2.429 -2.429 -0.000) 3.435 4.175 ( -1.227 1.227 0.000) 1.735 4.231 ( 0.578 -0.578 -0.000) 0.818 4.247 ( 2.679 -2.679 -0.000) 3.788 4.338 ( 1.659 -1.659 -0.000) 2.346 4.406 ( 0.692 -0.692 -0.000) 0.979 4.574 ( 0.324 -0.324 -0.000) 0.459 4.658 ( 3.361 -3.361 -0.000) 4.753 4.677 ( 0.730 -0.730 -0.000) 1.032 4.819 ( -1.928 1.928 0.000) 2.727 4.851 ( 1.430 -1.430 -0.000) 2.022 4.876 ( 0.466 -0.466 -0.000) 0.659 4.922 ( 0.845 -0.845 -0.000) 1.195 5.133 ( 0.251 -0.251 -0.000) 0.354 5.455 ( -3.777 3.777 0.000) 5.342======================= Grid point 28 (18/59) =======================q-point: (-0.62 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.480 ( -0.501 -0.501 -4.142) 4.202 1.548 ( -2.939 -2.939 -5.554) 6.937 1.754 ( -0.046 -0.046 -5.191) 5.192 1.773 ( 1.524 1.524 -0.990) 2.372 1.898 ( 1.749 1.749 3.874) 4.597 2.129 ( -1.635 -1.635 3.362) 4.080 2.286 ( 3.326 3.326 6.899) 8.350 2.402 ( 0.245 0.245 0.848) 0.916 2.517 ( 3.984 3.984 -5.999) 8.230 2.627 ( 2.585 2.585 -4.077) 5.476 2.676 ( 4.017 4.017 -0.304) 5.689 2.765 ( 1.991 1.991 -2.781) 3.958 2.830 ( -1.235 -1.235 -4.483) 4.811 2.858 ( -1.123 -1.123 -2.959) 3.359 3.004 ( -5.163 -5.163 -1.998) 7.570 3.028 ( -4.901 -4.901 0.042) 6.931 3.102 ( -2.905 -2.905 3.581) 5.450 3.151 ( 2.962 2.962 5.590) 6.986 3.248 ( -3.710 -3.710 2.162) 5.674 3.339 ( -1.643 -1.643 0.769) 2.448 3.438 ( -0.459 -0.459 -0.273) 0.705 3.511 ( 0.679 0.679 -3.386) 3.519 3.590 ( -3.339 -3.339 1.942) 5.106 3.653 ( -1.066 -1.066 0.610) 1.626 3.738 ( -1.496 -1.496 4.254) 4.751 3.738 ( -0.235 -0.235 4.806) 4.818 3.865 ( 0.034 0.034 8.090) 8.090 3.923 ( -1.832 -1.832 3.485) 4.343 4.052 ( 1.136 1.136 4.077) 4.382 4.176 ( -1.968 -1.968 6.756) 7.306 4.444 ( 2.776 2.776 -5.204) 6.519 4.487 ( 2.907 2.907 -2.498) 4.810 4.559 ( 1.388 1.388 -3.255) 3.801 4.576 ( 1.360 1.360 -3.511) 4.004 4.673 ( 0.560 0.560 -1.604) 1.789 4.692 ( 1.541 1.541 -3.910) 4.476 4.795 ( 2.857 2.857 -0.184) 4.045 4.908 ( -0.421 -0.421 -1.210) 1.348 4.959 ( 0.172 0.172 -0.046) 0.247 5.093 ( -3.913 -3.913 -4.105) 6.890 5.181 ( 2.033 2.033 -2.756) 3.982 5.252 ( -0.165 -0.165 0.245) 0.338======================= Grid point 30 (19/59) =======================q-point: (-0.50 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.323 ( 10.246 -11.504 -2.851) 15.667 1.404 ( 7.573 -10.918 -5.177) 14.261 1.713 ( -7.190 7.660 -2.247) 10.743 1.809 ( -11.406 9.493 -3.641) 15.280 2.051 ( 4.542 2.047 6.780) 8.413 2.136 ( -1.083 -4.266 2.218) 4.929 2.374 ( 5.440 -0.851 -1.059) 5.607 2.428 ( 7.672 -5.405 -0.517) 9.399 2.450 ( 0.618 2.056 0.476) 2.199 2.583 ( -1.707 -0.189 -1.880) 2.546 2.671 ( 4.499 -1.952 -1.446) 5.112 2.742 ( 1.981 1.445 -1.668) 2.966 2.772 ( 3.449 1.380 -1.874) 4.161 2.841 ( -0.944 2.379 -1.540) 2.987 2.913 ( -5.228 -4.716 -0.578) 7.064 3.029 ( -7.050 3.601 0.251) 7.921 3.133 ( -1.508 1.389 1.509) 2.546 3.187 ( -4.719 -2.135 -0.480) 5.202 3.272 ( 2.415 1.303 4.098) 4.932 3.342 ( -4.785 -1.818 0.567) 5.150 3.436 ( 1.312 2.666 -0.683) 3.049 3.492 ( -1.148 3.758 -2.345) 4.576 3.586 ( -3.119 -2.234 1.674) 4.186 3.633 ( -4.132 -1.776 -0.082) 4.498 3.731 ( 1.316 -2.398 -0.156) 2.740 3.772 ( -1.753 -0.756 0.866) 2.096 3.970 ( 1.142 -0.258 7.416) 7.508 4.018 ( -2.672 1.517 8.153) 8.713 4.175 ( 3.040 3.043 7.838) 8.940 4.247 ( -1.572 -2.132 6.511) 7.029 4.370 ( 7.073 -1.969 -5.122) 8.952 4.484 ( 3.648 -1.622 -3.940) 5.609 4.493 ( 0.741 2.642 -4.117) 4.948 4.578 ( 0.699 -1.057 -2.493) 2.797 4.608 ( -0.384 0.993 -2.947) 3.134 4.698 ( -3.063 3.575 -1.801) 5.041 4.815 ( 3.027 0.193 -1.344) 3.318 4.870 ( -1.108 0.017 -2.016) 2.301 4.948 ( 0.442 -1.009 -1.233) 1.654 4.976 ( -1.632 -2.437 -2.738) 4.012 5.175 ( 4.679 -1.713 0.643) 5.024 5.293 ( -4.697 4.760 -0.826) 6.739======================= Grid point 31 (20/59) =======================q-point: (-0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 90Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.132 ( 12.815 -12.815 -0.000) 18.124 1.188 ( 13.191 -13.191 -0.000) 18.654 1.826 ( -8.576 8.576 0.000) 12.128 1.932 ( -11.387 11.387 0.000) 16.104 1.982 ( 14.771 -14.771 -0.000) 20.889 2.121 ( 0.593 -0.593 -0.000) 0.838 2.291 ( 2.458 -2.458 -0.000) 3.476 2.407 ( 2.436 -2.436 -0.000) 3.446 2.514 ( -2.754 2.754 0.000) 3.894 2.540 ( 1.725 -1.725 -0.000) 2.439 2.640 ( 1.291 -1.291 -0.000) 1.826 2.761 ( 2.817 -2.817 -0.000) 3.984 2.764 ( -1.674 1.674 0.000) 2.368 2.862 ( -1.842 1.842 0.000) 2.605 2.885 ( -2.533 2.533 0.000) 3.582 3.082 ( -3.516 3.516 0.000) 4.972 3.145 ( 1.848 -1.848 -0.000) 2.613 3.193 ( -1.654 1.654 0.000) 2.339 3.326 ( -3.248 3.248 0.000) 4.594 3.327 ( -2.119 2.119 0.000) 2.997 3.492 ( -2.475 2.475 0.000) 3.501 3.499 ( 0.329 -0.329 -0.000) 0.465 3.603 ( 0.322 -0.322 -0.000) 0.455 3.614 ( -4.554 4.554 0.000) 6.440 3.716 ( -0.468 0.468 0.000) 0.662 3.763 ( 0.382 -0.382 -0.000) 0.540 4.035 ( -0.114 0.114 0.000) 0.161 4.111 ( -2.312 2.312 0.000) 3.270 4.216 ( 3.333 -3.333 -0.000) 4.713 4.277 ( 1.169 -1.169 -0.000) 1.653 4.324 ( 2.744 -2.744 -0.000) 3.881 4.404 ( 3.517 -3.517 -0.000) 4.974 4.469 ( 3.856 -3.856 -0.000) 5.453 4.525 ( -3.340 3.340 0.000) 4.723 4.639 ( -2.990 2.990 0.000) 4.228 4.739 ( -3.205 3.205 0.000) 4.532 4.763 ( 2.980 -2.980 -0.000) 4.214 4.869 ( -0.115 0.115 0.000) 0.163 4.916 ( 1.712 -1.712 -0.000) 2.421 4.943 ( 0.560 -0.560 -0.000) 0.793 5.158 ( 1.830 -1.830 -0.000) 2.588 5.344 ( -4.231 4.231 0.000) 5.984======================= Grid point 39 (21/59) =======================q-point: ( 0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 55Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.422 ( 3.955 -3.955 -0.000) 5.594 1.422 ( -3.955 3.955 0.000) 5.594 1.650 ( 4.671 -4.671 -0.000) 6.606 1.650 ( -4.671 4.671 0.000) 6.606 2.146 ( 0.228 -0.228 -0.000) 0.322 2.146 ( -0.228 0.228 0.000) 0.322 2.426 ( 3.869 -3.869 -0.000) 5.471 2.426 ( -3.869 3.869 0.000) 5.471 2.522 ( 4.476 -4.476 -0.000) 6.330 2.522 ( -4.476 4.476 0.000) 6.330 2.733 ( 2.902 -2.902 -0.000) 4.104 2.733 ( -2.902 2.902 0.000) 4.104 2.779 ( 2.279 -2.279 -0.000) 3.223 2.779 ( -2.279 2.279 0.000) 3.223 2.928 ( 6.446 -6.446 -0.000) 9.115 2.928 ( -6.446 6.446 0.000) 9.115 3.135 ( 1.065 -1.065 -0.000) 1.505 3.135 ( -1.065 1.065 0.000) 1.505 3.328 ( 0.192 -0.192 -0.000) 0.272 3.328 ( -0.192 0.192 0.000) 0.272 3.457 ( 1.247 -1.247 -0.000) 1.763 3.457 ( -1.247 1.247 0.000) 1.763 3.580 ( 1.257 -1.257 -0.000) 1.777 3.580 ( -1.257 1.257 0.000) 1.777 3.748 ( 1.662 -1.662 -0.000) 2.351 3.748 ( -1.662 1.662 0.000) 2.351 4.057 ( 1.601 -1.601 -0.000) 2.264 4.057 ( -1.601 1.601 0.000) 2.264 4.280 ( 1.022 -1.022 -0.000) 1.446 4.280 ( -1.022 1.022 0.000) 1.446 4.415 ( 4.116 -4.116 -0.000) 5.821 4.415 ( -4.116 4.116 0.000) 5.821 4.514 ( 3.590 -3.590 -0.000) 5.077 4.514 ( -3.590 3.590 0.000) 5.077 4.620 ( 4.395 -4.395 -0.000) 6.215 4.620 ( -4.395 4.395 0.000) 6.215 4.840 ( 2.055 -2.055 -0.000) 2.906 4.840 ( -2.055 2.055 0.000) 2.906 4.946 ( 0.438 -0.438 -0.000) 0.620 4.946 ( -0.438 0.438 0.000) 0.620 5.234 ( 3.602 -3.602 -0.000) 5.094 5.234 ( -3.602 3.602 0.000) 5.094======================= Grid point 78 (22/59) =======================q-point: ( 0.12 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.944 ( 10.404 10.404 11.314) 18.560 1.061 ( 11.499 11.499 13.376) 21.056 1.715 ( 15.382 15.382 19.571) 29.261 2.021 ( -4.682 -4.682 -3.041) 7.286 2.039 ( -2.147 -2.147 -5.122) 5.954 2.233 ( -7.708 -7.708 -0.127) 10.902 2.243 ( 1.683 1.683 -2.029) 3.128 2.351 ( -2.212 -2.212 -0.908) 3.257 2.453 ( -1.173 -1.173 -5.724) 5.960 2.566 ( 3.161 3.161 -1.400) 4.684 2.570 ( 1.458 1.458 2.195) 3.011 2.747 ( 1.896 1.896 -0.484) 2.724 2.763 ( -0.523 -0.523 0.710) 1.025 2.926 ( -0.796 -0.796 0.730) 1.342 2.934 ( -0.488 -0.488 -4.309) 4.364 3.084 ( 0.199 0.199 1.125) 1.159 3.126 ( -1.096 -1.096 1.049) 1.872 3.218 ( -1.891 -1.891 2.084) 3.391 3.346 ( 0.383 0.383 -1.691) 1.776 3.376 ( -0.306 -0.306 -2.286) 2.327 3.498 ( -0.702 -0.702 1.382) 1.701 3.573 ( -1.051 -1.051 2.280) 2.722 3.641 ( 0.087 0.087 -2.428) 2.431 3.668 ( -2.914 -2.914 -0.751) 4.189 3.719 ( -0.513 -0.513 -3.811) 3.879 3.791 ( -4.822 -4.822 -2.755) 7.354 3.943 ( -1.471 -1.471 -10.043) 10.256 4.017 ( -2.662 -2.662 0.465) 3.794 4.080 ( -0.623 -0.623 -4.433) 4.519 4.124 ( -0.436 -0.436 -3.787) 3.837 4.342 ( 0.799 0.799 6.880) 6.973 4.376 ( 2.961 2.961 2.012) 4.646 4.494 ( 3.506 3.506 4.493) 6.691 4.526 ( 3.547 3.547 1.824) 5.338 4.669 ( 1.290 1.290 -0.742) 1.969 4.720 ( 2.005 2.005 -0.917) 2.980 4.823 ( 2.377 2.377 -1.416) 3.648 4.871 ( -0.955 -0.955 2.274) 2.645 4.917 ( 0.155 0.155 1.621) 1.636 4.987 ( 0.851 0.851 2.698) 2.954 5.131 ( 0.129 0.129 0.669) 0.693 5.589 ( -7.907 -7.907 3.455) 11.704======================= Grid point 79 (23/59) =======================q-point: ( 0.25 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.241 ( 7.555 9.818 11.561) 16.944 1.391 ( 7.462 11.237 10.508) 17.099 1.860 ( 1.420 -6.480 -6.662) 9.401 1.909 ( -2.340 -4.782 -3.715) 6.492 2.065 ( -1.828 3.100 4.229) 5.553 2.152 ( -5.511 -5.358 -0.368) 7.695 2.244 ( -0.392 -1.780 -3.004) 3.514 2.342 ( 1.812 -0.028 -0.539) 1.891 2.433 ( 2.900 10.072 6.525) 12.347 2.607 ( 4.303 2.685 3.070) 5.929 2.654 ( 1.295 5.007 2.382) 5.694 2.726 ( 5.193 -1.491 -1.081) 5.510 2.823 ( -0.847 4.748 -0.066) 4.823 2.874 ( 1.438 -0.853 -1.575) 2.297 2.911 ( 0.434 -2.340 0.648) 2.467 3.062 ( 0.668 -3.850 -0.777) 3.984 3.109 ( -4.865 -1.560 -0.765) 5.166 3.192 ( -0.132 -5.554 -1.931) 5.882 3.334 ( -2.173 1.041 -0.064) 2.411 3.359 ( -1.176 0.973 -0.300) 1.556 3.466 ( -4.312 -2.441 -1.442) 5.161 3.562 ( -1.786 -0.989 -1.923) 2.805 3.598 ( -1.491 -1.359 -1.569) 2.556 3.648 ( 1.538 1.444 -2.101) 2.978 3.662 ( -0.396 -2.804 -1.675) 3.290 3.738 ( -6.745 -0.802 0.062) 6.792 3.810 ( -2.231 -1.644 -4.328) 5.139 3.971 ( -0.418 -4.572 -0.160) 4.594 4.017 ( 0.494 0.516 -3.146) 3.226 4.093 ( -7.478 0.856 -1.228) 7.627 4.423 ( 3.574 0.976 2.975) 4.752 4.459 ( 1.909 4.148 2.171) 5.056 4.588 ( 3.056 0.489 2.357) 3.890 4.603 ( 4.372 2.552 4.329) 6.661 4.663 ( 1.436 0.000 -0.937) 1.714 4.728 ( 1.625 1.641 -1.532) 2.771 4.825 ( 4.382 0.552 -0.029) 4.417 4.890 ( -0.396 -0.223 0.338) 0.566 4.934 ( 1.894 0.368 0.077) 1.931 5.025 ( 1.715 0.133 0.948) 1.964 5.179 ( -2.585 3.481 4.012) 5.907 5.488 ( -6.245 -8.007 -1.644) 10.287======================= Grid point 80 (24/59) =======================q-point: (-0.62 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.485 ( 7.432 0.000 0.000) 7.432 1.514 ( 3.591 -0.000 -0.000) 3.591 1.779 ( -0.680 0.000 0.000) 0.680 1.786 ( 3.573 -0.000 -0.000) 3.573 2.069 ( -1.249 0.000 0.000) 1.249 2.112 ( -7.386 0.000 -0.000) 7.386 2.209 ( -3.864 0.000 0.000) 3.864 2.330 ( -1.108 0.000 0.000) 1.108 2.602 ( 6.287 0.000 0.000) 6.287 2.625 ( 4.319 -0.000 0.000) 4.319 2.736 ( 4.944 0.000 0.000) 4.944 2.776 ( 2.879 -0.000 -0.000) 2.879 2.842 ( 1.437 0.000 0.000) 1.437 2.886 ( 0.672 0.000 0.000) 0.672 2.934 ( -0.371 0.000 0.000) 0.371 2.973 ( 2.266 0.000 0.000) 2.266 3.039 ( 1.688 0.000 -0.000) 1.688 3.104 ( -5.794 0.000 0.000) 5.794 3.349 ( -2.128 0.000 0.000) 2.128 3.372 ( -8.017 0.000 0.000) 8.017 3.445 ( 0.562 0.000 0.000) 0.562 3.525 ( -0.009 0.000 0.000) 0.009 3.578 ( -2.847 0.000 0.000) 2.847 3.599 ( 0.621 0.000 0.000) 0.621 3.673 ( 0.255 0.000 0.000) 0.255 3.727 ( -6.545 0.000 0.000) 6.545 3.776 ( -4.280 0.000 0.000) 4.280 3.938 ( -0.644 0.000 0.000) 0.644 3.999 ( 0.490 0.000 0.000) 0.490 4.093 ( -8.623 0.000 0.000) 8.623 4.452 ( 3.521 0.000 0.000) 3.521 4.512 ( 2.239 0.000 0.000) 2.239 4.603 ( 1.868 0.000 0.000) 1.868 4.636 ( 2.988 0.000 0.000) 2.988 4.680 ( 4.828 0.000 0.000) 4.828 4.717 ( 1.444 0.000 0.000) 1.444 4.853 ( 4.688 0.000 0.000) 4.688 4.868 ( 0.321 0.000 -0.000) 0.321 4.936 ( 2.476 0.000 0.000) 2.476 5.027 ( 2.145 0.000 0.000) 2.145 5.288 ( -5.045 -0.000 -0.000) 5.045 5.370 ( -4.710 0.000 0.000) 4.710======================= Grid point 85 (25/59) =======================q-point: (-0.12 0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 94Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.514 ( 18.913 0.000 -0.000) 18.913 0.580 ( 20.598 0.000 -0.000) 20.598 1.023 ( 36.219 0.000 -0.000) 36.219 2.141 ( -5.648 -0.000 0.000) 5.648 2.188 ( -5.972 -0.000 0.000) 5.972 2.243 ( 1.172 0.000 -0.000) 1.172 2.297 ( -6.742 -0.000 0.000) 6.742 2.476 ( -2.450 -0.000 0.000) 2.450 2.509 ( -0.836 -0.000 0.000) 0.836 2.517 ( 3.381 0.000 -0.000) 3.381 2.621 ( -0.278 -0.000 0.000) 0.278 2.729 ( -6.809 -0.000 0.000) 6.809 2.756 ( -0.756 -0.000 0.000) 0.756 2.894 ( 0.180 0.000 -0.000) 0.180 3.035 ( -5.274 -0.000 0.000) 5.274 3.061 ( 1.561 0.000 -0.000) 1.561 3.087 ( 2.809 0.000 -0.000) 2.809 3.295 ( 9.251 0.000 -0.000) 9.251 3.296 ( -3.270 -0.000 0.000) 3.270 3.426 ( 2.533 0.000 -0.000) 2.533 3.433 ( 0.370 0.000 -0.000) 0.370 3.511 ( -0.313 -0.000 0.000) 0.313 3.673 ( -0.662 -0.000 0.000) 0.662 3.791 ( 1.139 0.000 -0.000) 1.139 3.882 ( -6.407 -0.000 0.000) 6.407 3.993 ( -2.320 -0.000 0.000) 2.320 4.040 ( -1.399 -0.000 0.000) 1.399 4.059 ( -0.415 -0.000 0.000) 0.415 4.131 ( -1.891 -0.000 0.000) 1.891 4.194 ( 2.746 0.000 -0.000) 2.746 4.293 ( -4.062 -0.000 0.000) 4.062 4.296 ( 2.262 0.000 -0.000) 2.262 4.460 ( 0.478 0.000 -0.000) 0.478 4.461 ( -2.024 -0.000 0.000) 2.024 4.625 ( 2.468 0.000 -0.000) 2.468 4.652 ( 5.033 0.000 -0.000) 5.033 4.825 ( 2.900 0.000 -0.000) 2.900 4.860 ( 1.331 0.000 -0.000) 1.331 4.883 ( -1.272 -0.000 0.000) 1.272 4.902 ( -0.131 -0.000 0.000) 0.131 5.077 ( -3.547 -0.000 0.000) 3.547 5.538 ( -2.563 -0.000 0.000) 2.563======================= Grid point 88 (26/59) =======================q-point: ( 0.25 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.499 ( 6.599 6.599 10.769) 14.250 1.574 ( 4.189 4.189 1.246) 6.053 1.775 ( -0.737 -0.737 -8.006) 8.074 1.836 ( 1.030 1.030 -0.991) 1.761 2.048 ( -6.441 -6.441 4.147) 10.008 2.050 ( -4.131 -4.131 -5.332) 7.909 2.179 ( 1.605 1.605 -3.799) 4.426 2.321 ( -2.689 -2.689 2.666) 4.645 2.614 ( 7.767 7.767 0.133) 10.985 2.724 ( 3.086 3.086 0.587) 4.404 2.752 ( 4.417 4.417 0.697) 6.285 2.775 ( 4.019 4.019 -1.692) 5.930 2.840 ( 5.016 5.016 8.349) 10.956 2.900 ( -1.691 -1.691 0.176) 2.397 2.902 ( -0.107 -0.107 1.869) 1.875 3.026 ( -5.013 -5.013 -0.611) 7.115 3.054 ( -2.201 -2.201 0.805) 3.215 3.117 ( -3.406 -3.406 -5.319) 7.176 3.283 ( -4.300 -4.300 -3.592) 7.063 3.318 ( -2.867 -2.867 1.712) 4.401 3.437 ( 1.760 1.760 -0.054) 2.490 3.530 ( -0.319 -0.319 -0.608) 0.757 3.570 ( -0.101 -0.101 0.388) 0.413 3.624 ( -1.426 -1.426 -0.455) 2.068 3.654 ( -3.811 -3.811 -0.476) 5.410 3.658 ( -2.419 -2.419 1.313) 3.665 3.759 ( 1.499 1.499 -1.010) 2.349 3.942 ( -2.434 -2.434 -2.271) 4.124 3.996 ( -0.663 -0.663 0.171) 0.953 4.026 ( -2.732 -2.732 3.106) 4.957 4.494 ( 1.865 1.865 0.751) 2.742 4.506 ( 3.265 3.265 0.348) 4.630 4.631 ( -0.057 -0.057 0.426) 0.434 4.649 ( 0.266 0.266 -1.793) 1.832 4.712 ( 3.193 3.193 2.261) 5.050 4.733 ( 2.185 2.185 -1.856) 3.604 4.846 ( 2.297 2.297 -2.391) 4.033 4.902 ( -0.365 -0.365 1.069) 1.187 4.961 ( 1.996 1.996 -0.273) 2.836 5.069 ( 0.330 0.330 1.976) 2.031 5.202 ( 0.433 0.433 2.996) 3.058 5.356 ( -5.805 -5.805 -4.784) 9.502======================= Grid point 89 (27/59) =======================q-point: (-0.62 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.475 ( 7.372 -8.203 -7.605) 13.397 1.588 ( 1.973 -3.772 -4.487) 6.185 1.806 ( 2.668 5.717 -0.244) 6.314 1.832 ( 2.757 3.522 2.870) 5.314 1.969 ( -6.729 4.461 -4.251) 9.125 2.028 ( -8.494 -3.430 2.900) 9.608 2.238 ( 3.434 3.058 5.709) 7.330 2.338 ( -2.647 -2.112 4.632) 5.738 2.657 ( 6.118 1.602 -7.574) 9.867 2.681 ( 7.383 -1.599 -2.609) 7.992 2.749 ( 2.585 -3.132 -5.391) 6.749 2.797 ( 3.922 -2.934 -2.421) 5.464 2.842 ( 2.339 0.174 -1.959) 3.056 2.890 ( 1.154 1.104 -0.280) 1.621 2.914 ( -2.398 -5.493 -0.242) 5.998 3.010 ( -7.085 0.522 1.453) 7.252 3.051 ( 1.180 0.066 3.822) 4.000 3.126 ( 1.208 4.800 5.646) 7.508 3.230 ( -7.244 3.211 -2.399) 8.279 3.306 ( -6.603 -1.233 1.273) 6.837 3.454 ( 2.324 0.173 -0.782) 2.458 3.537 ( -0.580 -0.014 1.026) 1.178 3.566 ( -1.206 0.695 -1.200) 1.837 3.622 ( -1.822 -0.395 2.594) 3.194 3.657 ( -2.513 -0.840 3.734) 4.579 3.667 ( -1.281 0.137 3.466) 3.698 3.798 ( 2.070 0.800 3.431) 4.086 3.899 ( -3.488 1.120 -0.935) 3.781 4.015 ( -0.456 0.344 2.562) 2.625 4.053 ( -2.614 -2.250 5.579) 6.559 4.491 ( 4.386 -0.835 -1.966) 4.879 4.537 ( 1.612 -0.833 -0.408) 1.860 4.601 ( 1.268 0.440 -2.798) 3.103 4.639 ( -0.617 1.466 -1.648) 2.290 4.706 ( 3.332 -1.202 -3.305) 4.844 4.750 ( 0.621 0.997 -0.715) 1.375 4.852 ( 2.531 2.691 -1.855) 4.134 4.898 ( -0.286 -1.510 0.302) 1.566 4.978 ( 3.024 0.994 -0.547) 3.230 5.059 ( 0.078 -3.234 -0.279) 3.247 5.200 ( -0.440 -3.821 -3.037) 4.901 5.306 ( -5.649 6.071 0.349) 8.300======================= Grid point 90 (28/59) =======================q-point: (-0.50 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.237 ( 10.732 -10.732 -7.307) 16.844 1.364 ( 10.299 -10.299 -10.329) 17.855 1.850 ( -6.954 6.954 -1.056) 9.891 1.992 ( -6.552 6.552 1.007) 9.320 2.011 ( 3.133 -3.133 0.084) 4.432 2.012 ( -2.953 2.953 1.728) 4.520 2.323 ( 2.580 -2.580 4.009) 5.420 2.399 ( 9.014 -9.014 -8.637) 15.398 2.418 ( -1.497 1.497 6.153) 6.507 2.622 ( 1.776 -1.776 -4.430) 5.093 2.650 ( 2.985 -2.985 -0.326) 4.234 2.781 ( 2.083 -2.083 -1.716) 3.409 2.784 ( 0.704 -0.704 -2.028) 2.259 2.892 ( -1.811 1.811 0.745) 2.667 2.900 ( -1.107 1.107 -1.666) 2.286 3.060 ( -3.280 3.280 1.647) 4.922 3.108 ( 1.152 -1.152 2.975) 3.392 3.188 ( -1.569 1.569 -0.213) 2.230 3.307 ( -3.774 3.774 1.298) 5.493 3.322 ( -3.755 3.755 0.254) 5.316 3.454 ( -0.516 0.516 1.348) 1.533 3.538 ( -1.120 1.120 -1.161) 1.964 3.598 ( -3.152 3.152 0.400) 4.475 3.634 ( -1.297 1.297 -1.368) 2.289 3.704 ( 0.533 -0.533 2.311) 2.431 3.712 ( 0.542 -0.542 4.667) 4.730 3.903 ( -1.384 1.384 9.944) 10.134 3.933 ( -3.041 3.041 0.443) 4.323 4.083 ( 0.629 -0.629 7.079) 7.135 4.126 ( -0.212 0.212 7.394) 7.400 4.406 ( 3.733 -3.733 -5.903) 7.919 4.473 ( 3.863 -3.863 -2.539) 6.024 4.579 ( -0.138 0.138 -2.205) 2.214 4.593 ( 3.389 -3.389 -4.740) 6.740 4.664 ( -1.305 1.305 -1.190) 2.195 4.742 ( -0.398 0.398 -1.052) 1.193 4.858 ( 0.128 -0.128 -2.337) 2.344 4.870 ( 0.678 -0.678 -0.108) 0.966 4.953 ( 2.147 -2.147 -1.777) 3.518 4.999 ( 0.084 -0.084 -3.304) 3.306 5.148 ( 1.512 -1.512 -0.043) 2.138 5.391 ( -6.633 6.633 -1.757) 9.543======================= Grid point 92 (29/59) =======================q-point: (-0.25 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.825 ( 16.821 -7.918 -0.000) 18.591 0.901 ( 18.892 -6.314 -0.000) 19.919 1.561 ( 30.280 -9.428 -0.000) 31.714 2.030 ( -8.032 3.604 0.000) 8.803 2.108 ( -2.630 1.476 0.000) 3.016 2.214 ( -8.085 -1.517 0.000) 8.227 2.261 ( -1.369 -0.182 0.000) 1.381 2.316 ( -4.111 7.209 0.000) 8.299 2.542 ( 0.099 0.349 0.000) 0.363 2.555 ( -3.326 -3.950 -0.000) 5.164 2.605 ( 1.138 -0.445 -0.000) 1.222 2.654 ( -4.762 -2.451 0.000) 5.356 2.781 ( 1.929 1.832 -0.000) 2.660 2.880 ( -3.147 -0.703 0.000) 3.225 2.960 ( -2.897 -0.004 0.000) 2.897 3.106 ( 3.591 -0.433 -0.000) 3.617 3.137 ( 3.362 -1.801 -0.000) 3.814 3.217 ( -1.354 5.144 0.000) 5.319 3.398 ( 0.440 0.380 -0.000) 0.581 3.425 ( 0.152 -0.081 -0.000) 0.172 3.456 ( -0.173 -1.153 -0.000) 1.166 3.524 ( 3.990 2.384 -0.000) 4.648 3.658 ( -1.616 -0.265 0.000) 1.637 3.740 ( 0.611 7.777 0.000) 7.801 3.807 ( 0.643 2.798 0.000) 2.871 3.893 ( -4.072 8.880 0.000) 9.769 4.013 ( -1.432 -2.174 -0.000) 2.603 4.093 ( -0.599 -4.471 -0.000) 4.511 4.180 ( 0.581 -5.214 -0.000) 5.246 4.221 ( -0.360 0.332 0.000) 0.490 4.228 ( -1.440 0.517 0.000) 1.530 4.343 ( 2.566 -1.835 -0.000) 3.155 4.390 ( -1.179 1.406 0.000) 1.836 4.535 ( -0.335 -4.630 -0.000) 4.642 4.631 ( -2.206 -1.576 0.000) 2.712 4.718 ( 3.910 0.234 -0.000) 3.917 4.817 ( -2.286 2.697 0.000) 3.536 4.874 ( 0.729 0.441 -0.000) 0.852 4.884 ( 1.493 -0.404 -0.000) 1.547 4.932 ( 3.042 -1.710 -0.000) 3.489 5.062 ( -2.754 -3.761 -0.000) 4.662 5.466 ( -3.854 3.568 0.000) 5.253======================= Grid point 93 (30/59) =======================q-point: (-0.12 0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.819 ( 16.849 0.000 7.244) 18.341 0.937 ( 18.308 0.000 10.530) 21.121 1.567 ( 29.143 0.000 10.303) 30.911 2.037 ( -6.449 -0.000 -2.349) 6.864 2.056 ( -5.022 -0.000 -6.366) 8.108 2.241 ( -4.995 -0.000 3.283) 5.977 2.262 ( -1.491 -0.000 1.512) 2.123 2.390 ( -4.870 -0.000 -4.065) 6.343 2.478 ( -3.709 -0.000 0.669) 3.769 2.520 ( -2.405 -0.000 -3.706) 4.418 2.611 ( 1.921 0.000 1.323) 2.333 2.674 ( -4.284 -0.000 3.474) 5.516 2.795 ( 5.625 0.000 -0.707) 5.669 2.875 ( -4.292 -0.000 0.587) 4.332 2.936 ( -3.706 -0.000 -2.598) 4.526 3.087 ( 2.756 0.000 -1.925) 3.362 3.131 ( 2.195 0.000 0.423) 2.235 3.260 ( -2.300 -0.000 0.298) 2.319 3.374 ( 2.013 0.000 -2.491) 3.203 3.395 ( 2.597 0.000 -1.647) 3.075 3.498 ( -0.878 0.000 5.193) 5.267 3.554 ( 5.257 0.000 0.353) 5.269 3.671 ( -2.023 -0.000 1.420) 2.472 3.761 ( 1.152 -0.000 -5.378) 5.500 3.819 ( -2.803 -0.000 -0.926) 2.952 3.931 ( -2.229 -0.000 -4.549) 5.066 3.950 ( -0.905 -0.000 -7.097) 7.154 4.076 ( -1.786 -0.000 0.073) 1.787 4.117 ( -1.627 -0.000 -5.071) 5.326 4.191 ( 2.381 0.000 0.138) 2.385 4.219 ( -1.604 -0.000 1.919) 2.501 4.363 ( 1.535 0.000 3.812) 4.109 4.428 ( 1.714 0.000 1.019) 1.994 4.480 ( 0.449 0.000 0.467) 0.648 4.609 ( -0.360 -0.000 -0.636) 0.731 4.720 ( 0.697 0.000 -0.311) 0.763 4.814 ( -0.926 -0.000 -2.069) 2.267 4.884 ( 1.416 0.000 0.634) 1.552 4.907 ( 2.003 0.000 -0.175) 2.011 4.951 ( 0.955 0.000 5.084) 5.173 5.065 ( -1.951 -0.000 4.489) 4.894 5.529 ( -6.731 -0.000 4.557) 8.128======================= Grid point 98 (31/59) =======================q-point: (-0.62 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 82Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.491 ( -0.713 -0.713 -4.796) 4.901 1.491 ( 0.713 0.713 -4.796) 4.901 1.765 ( -0.306 -0.306 -7.191) 7.204 1.765 ( 0.306 0.306 -7.191) 7.204 2.017 ( -5.276 -5.276 7.291) 10.432 2.017 ( 5.276 5.276 7.291) 10.432 2.373 ( -2.218 -2.218 5.618) 6.435 2.373 ( 2.218 2.218 5.618) 6.435 2.615 ( -2.719 -2.719 -7.412) 8.351 2.615 ( 2.719 2.719 -7.412) 8.351 2.782 ( -2.239 -2.239 -2.662) 4.137 2.782 ( 2.239 2.239 -2.662) 4.137 2.830 ( -1.664 -1.664 -2.938) 3.764 2.830 ( 1.664 1.664 -2.938) 3.764 2.928 ( -0.559 -0.559 -0.152) 0.805 2.928 ( 0.559 0.559 -0.152) 0.805 3.123 ( -3.956 -3.956 1.883) 5.904 3.123 ( 3.956 3.956 1.883) 5.904 3.255 ( -3.926 -3.926 3.329) 6.473 3.255 ( 3.926 3.926 3.329) 6.473 3.479 ( -2.762 -2.762 -1.437) 4.162 3.479 ( 2.762 2.762 -1.437) 4.162 3.589 ( -2.796 -2.796 0.094) 3.955 3.589 ( 2.796 2.796 0.094) 3.955 3.729 ( -0.401 -0.401 3.812) 3.854 3.729 ( 0.401 0.401 3.812) 3.854 3.882 ( -1.053 -1.053 5.804) 5.992 3.882 ( 1.053 1.053 5.804) 5.992 4.107 ( -2.632 -2.632 7.372) 8.259 4.107 ( 2.632 2.632 7.372) 8.259 4.513 ( -1.078 -1.078 -3.096) 3.451 4.513 ( 1.078 1.078 -3.096) 3.451 4.582 ( -0.140 -0.140 -2.886) 2.893 4.582 ( 0.140 0.140 -2.886) 2.893 4.697 ( -0.664 -0.664 -3.615) 3.735 4.697 ( 0.664 0.664 -3.615) 3.735 4.871 ( -2.370 -2.370 -1.335) 3.607 4.871 ( 2.370 2.370 -1.335) 3.607 4.993 ( -2.551 -2.551 -2.931) 4.648 4.993 ( 2.551 2.551 -2.931) 4.648 5.233 ( -0.878 -0.878 0.025) 1.242 5.233 ( 0.878 0.878 0.025) 1.242======================= Grid point 101 (32/59) =======================q-point: (-0.38 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.161 ( 14.477 -9.672 -0.000) 17.411 1.245 ( 16.244 -8.226 -0.000) 18.208 1.810 ( -8.790 7.397 0.000) 11.488 1.942 ( -6.839 8.465 0.000) 10.883 2.036 ( 6.795 -3.968 -0.000) 7.869 2.130 ( 1.176 0.237 -0.000) 1.199 2.280 ( 5.540 -5.546 -0.000) 7.839 2.314 ( -0.140 -6.265 -0.000) 6.266 2.457 ( -7.824 -0.481 0.000) 7.839 2.585 ( -1.201 -2.912 -0.000) 3.150 2.621 ( -1.245 -2.733 -0.000) 3.003 2.705 ( -0.833 -2.137 -0.000) 2.293 2.712 ( -2.007 -0.181 0.000) 2.015 2.844 ( -1.158 1.338 0.000) 1.769 2.985 ( 5.949 3.498 -0.000) 6.901 3.108 ( -0.700 3.719 0.000) 3.785 3.163 ( 0.826 2.515 0.000) 2.648 3.218 ( 4.164 -1.768 -0.000) 4.524 3.322 ( -3.560 4.911 0.000) 6.066 3.399 ( -0.712 1.027 0.000) 1.250 3.426 ( -0.271 5.721 0.000) 5.728 3.498 ( -3.459 1.719 0.000) 3.863 3.661 ( 2.323 3.578 0.000) 4.266 3.707 ( 5.340 1.719 -0.000) 5.610 3.726 ( -0.853 5.974 0.000) 6.035 3.804 ( 1.785 2.587 0.000) 3.144 4.019 ( -0.690 -1.485 -0.000) 1.638 4.119 ( -2.360 2.208 0.000) 3.232 4.174 ( -0.321 -4.463 -0.000) 4.475 4.237 ( -2.398 -2.754 -0.000) 3.652 4.303 ( 1.872 -5.347 -0.000) 5.665 4.386 ( -1.193 -3.272 -0.000) 3.483 4.416 ( 2.176 -3.208 -0.000) 3.876 4.553 ( 0.283 -0.440 -0.000) 0.523 4.612 ( -3.760 0.210 0.000) 3.766 4.731 ( -4.355 2.942 0.000) 5.256 4.761 ( 1.803 -1.882 -0.000) 2.606 4.856 ( -2.608 -0.339 0.000) 2.630 4.930 ( 3.534 -0.329 -0.000) 3.550 4.982 ( 2.864 1.380 -0.000) 3.179 5.109 ( 0.517 -5.760 -0.000) 5.783 5.349 ( -4.800 4.586 0.000) 6.639======================= Grid point 102 (33/59) =======================q-point: (-0.25 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.086 ( 15.689 -5.493 4.808) 17.304 1.214 ( 17.202 -4.221 7.911) 19.399 1.860 ( 0.137 -1.241 -0.918) 1.550 1.927 ( -3.310 1.980 -3.282) 5.064 2.088 ( 6.795 -0.278 0.999) 6.874 2.155 ( -3.524 3.444 1.572) 5.172 2.219 ( -2.175 -1.139 -0.229) 2.466 2.292 ( -0.322 1.036 1.117) 1.557 2.437 ( -4.858 -0.915 -0.390) 4.959 2.521 ( -3.449 -5.638 -0.107) 6.610 2.596 ( -4.014 -3.214 4.380) 6.755 2.683 ( 0.793 -1.416 0.533) 1.708 2.747 ( -5.530 2.570 0.233) 6.102 2.870 ( 2.069 2.061 -0.374) 2.944 2.970 ( 6.434 -2.661 -1.756) 7.181 3.138 ( 3.644 0.140 -2.587) 4.471 3.155 ( 0.938 0.480 -1.468) 1.807 3.222 ( 0.720 2.175 0.013) 2.291 3.356 ( -1.727 2.770 -0.401) 3.289 3.434 ( 2.208 1.461 -0.665) 2.730 3.498 ( -0.643 -0.474 2.010) 2.163 3.546 ( -0.947 6.430 0.827) 6.551 3.664 ( 2.323 -1.328 0.287) 2.691 3.730 ( 1.618 5.511 -4.616) 7.369 3.812 ( 0.975 1.733 -2.414) 3.128 3.838 ( -1.822 6.828 -1.861) 7.308 3.933 ( -0.463 -0.840 -6.077) 6.152 4.072 ( -2.630 -2.464 -4.649) 5.882 4.133 ( -1.846 -1.162 -5.680) 6.084 4.181 ( -0.273 -1.558 -0.104) 1.586 4.254 ( 1.807 -2.819 5.167) 6.157 4.382 ( 1.345 -0.780 2.752) 3.161 4.435 ( 0.559 -0.757 4.946) 5.035 4.525 ( -0.305 -3.176 -0.370) 3.212 4.593 ( -3.866 -2.730 0.848) 4.808 4.736 ( 0.152 -0.916 -1.414) 1.691 4.763 ( -3.930 1.398 -0.092) 4.173 4.891 ( -0.665 0.279 2.234) 2.348 4.944 ( 2.183 -0.490 0.890) 2.408 4.999 ( 4.442 -1.868 1.647) 5.092 5.059 ( -0.241 -0.902 4.319) 4.418 5.417 ( -6.269 3.158 1.743) 7.232======================= Grid point 103 (34/59) =======================q-point: (-0.12 0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.146 ( 14.292 0.000 8.867) 16.819 1.323 ( 15.452 0.000 10.798) 18.851 1.806 ( -6.389 -0.000 -4.428) 7.774 1.902 ( -5.938 -0.000 -3.664) 6.977 2.083 ( 7.392 0.000 0.490) 7.408 2.173 ( -0.213 -0.000 -1.325) 1.342 2.238 ( -3.420 -0.000 3.022) 4.564 2.339 ( -2.724 -0.000 0.725) 2.819 2.467 ( 3.411 0.000 6.420) 7.270 2.484 ( -2.172 -0.000 1.628) 2.714 2.629 ( -1.848 -0.000 2.340) 2.982 2.685 ( -2.187 -0.000 1.881) 2.884 2.765 ( -6.606 -0.000 -0.901) 6.667 2.863 ( 4.414 0.000 -1.877) 4.797 2.933 ( 5.323 0.000 0.019) 5.323 3.070 ( 2.203 0.000 -5.191) 5.640 3.134 ( -0.253 -0.000 -3.270) 3.280 3.239 ( -0.139 -0.000 -0.853) 0.864 3.374 ( 1.402 0.000 0.378) 1.452 3.420 ( 3.122 0.000 -1.830) 3.618 3.518 ( -2.149 -0.000 1.260) 2.491 3.603 ( -0.370 -0.000 -1.363) 1.412 3.651 ( 1.295 0.000 -1.356) 1.875 3.696 ( -0.321 -0.000 -9.107) 9.113 3.744 ( -3.179 -0.000 0.527) 3.222 3.818 ( 1.057 -0.000 -6.489) 6.575 3.902 ( 1.818 0.000 -4.099) 4.484 3.987 ( -2.410 -0.000 -3.213) 4.016 4.054 ( -0.328 -0.000 -1.570) 1.604 4.231 ( -1.108 0.000 4.399) 4.537 4.306 ( 2.352 0.000 4.935) 5.466 4.419 ( 0.251 0.000 1.751) 1.769 4.475 ( 0.548 0.000 2.774) 2.827 4.526 ( 2.200 0.000 4.139) 4.687 4.579 ( -4.567 -0.000 0.872) 4.649 4.702 ( -0.371 -0.000 -1.739) 1.778 4.771 ( -2.917 -0.000 -0.689) 2.997 4.900 ( 0.588 0.000 -0.693) 0.909 4.912 ( 1.851 0.000 -1.626) 2.464 5.000 ( 0.768 0.000 0.528) 0.932 5.181 ( 3.299 0.000 9.886) 10.422 5.463 ( -8.395 -0.000 1.212) 8.482======================= Grid point 108 (35/59) =======================q-point: ( 0.50 -0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 82Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.442 ( 5.300 -2.135 -0.000) 5.714 1.442 ( -2.135 5.300 0.000) 5.714 1.676 ( 7.593 -3.718 -0.000) 8.455 1.676 ( -3.718 7.593 0.000) 8.455 2.119 ( -2.042 -2.275 0.000) 3.057 2.119 ( -2.275 -2.042 0.000) 3.057 2.363 ( -3.033 -5.332 0.000) 6.135 2.363 ( -5.332 -3.033 0.000) 6.135 2.523 ( 1.239 -3.566 -0.000) 3.775 2.523 ( -3.566 1.239 0.000) 3.775 2.695 ( 0.600 -4.069 -0.000) 4.113 2.695 ( -4.069 0.600 0.000) 4.113 2.773 ( 6.517 -5.400 -0.000) 8.464 2.773 ( -5.400 6.517 0.000) 8.464 2.997 ( 7.429 1.703 -0.000) 7.621 2.997 ( 1.703 7.429 0.000) 7.621 3.205 ( 5.738 2.598 0.000) 6.298 3.205 ( 2.598 5.738 0.000) 6.298 3.325 ( -0.379 -1.852 0.000) 1.891 3.325 ( -1.852 -0.379 0.000) 1.891 3.422 ( 2.630 -1.519 -0.000) 3.037 3.422 ( -1.519 2.630 0.000) 3.037 3.663 ( 3.936 3.235 0.000) 5.095 3.663 ( 3.235 3.936 0.000) 5.095 3.776 ( 3.340 0.672 -0.000) 3.407 3.776 ( 0.672 3.340 0.000) 3.407 4.053 ( 0.492 -1.082 0.000) 1.189 4.053 ( -1.082 0.492 0.000) 1.189 4.226 ( -3.390 -3.519 0.000) 4.886 4.226 ( -3.519 -3.390 0.000) 4.886 4.372 ( -1.976 -2.567 0.000) 3.240 4.372 ( -2.567 -1.976 0.000) 3.240 4.518 ( 2.678 -4.244 -0.000) 5.018 4.518 ( -4.244 2.678 0.000) 5.018 4.621 ( 3.128 -2.609 -0.000) 4.073 4.621 ( -2.609 3.128 0.000) 4.073 4.815 ( -1.276 -2.179 0.000) 2.525 4.815 ( -2.179 -1.276 0.000) 2.525 4.974 ( 1.970 1.454 0.000) 2.449 4.974 ( 1.454 1.970 0.000) 2.449 5.220 ( 1.741 -3.570 -0.000) 3.971 5.220 ( -3.570 1.741 0.000) 3.971======================= Grid point 110 (36/59) =======================q-point: (-0.38 0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.370 ( 12.520 -6.618 2.552) 14.389 1.487 ( 11.525 -3.132 5.212) 13.030 1.718 ( -4.136 5.727 1.091) 7.149 1.842 ( -7.098 8.543 0.555) 11.121 1.969 ( -3.756 -0.254 -7.051) 7.993 2.149 ( -2.912 -1.886 0.998) 3.611 2.269 ( -3.520 -5.022 0.237) 6.137 2.351 ( -3.548 -4.495 0.406) 5.742 2.429 ( -0.448 -2.918 1.905) 3.514 2.547 ( -4.412 -3.332 0.978) 5.615 2.627 ( -1.891 -3.357 0.383) 3.871 2.702 ( -1.442 -4.241 1.750) 4.809 2.719 ( 7.296 -3.347 4.053) 8.993 2.884 ( 4.695 5.162 0.228) 6.981 3.059 ( 4.188 6.359 1.009) 7.681 3.112 ( 2.071 4.546 -1.420) 5.194 3.180 ( 4.369 1.639 -2.096) 5.115 3.241 ( -0.156 1.026 -4.702) 4.815 3.275 ( 2.626 1.444 -0.391) 3.022 3.393 ( -4.005 4.189 1.537) 5.996 3.455 ( 2.842 4.243 0.376) 5.121 3.484 ( 0.357 3.098 2.593) 4.056 3.678 ( 1.824 3.007 -2.397) 4.256 3.693 ( 0.591 2.640 -2.821) 3.909 3.775 ( 3.698 1.017 -1.597) 4.155 3.817 ( 0.713 2.199 -2.527) 3.425 3.962 ( 2.035 -1.473 -5.985) 6.491 4.036 ( -2.305 2.408 -6.131) 6.978 4.095 ( -3.016 -1.501 -5.154) 6.157 4.243 ( -1.276 -4.894 -0.608) 5.094 4.306 ( 1.275 -1.827 3.740) 4.354 4.404 ( -4.154 -2.444 4.972) 6.924 4.467 ( 1.303 -3.952 2.614) 4.914 4.536 ( -4.064 -1.347 0.472) 4.307 4.599 ( 0.842 -2.521 1.678) 3.143 4.684 ( -3.586 1.976 1.069) 4.231 4.757 ( -1.927 -3.313 -0.621) 3.882 4.868 ( -1.782 -0.111 5.312) 5.604 4.972 ( 1.983 0.753 -0.852) 2.286 5.049 ( 2.761 2.385 6.011) 7.032 5.124 ( 2.616 -5.676 -1.951) 6.547 5.283 ( -5.420 3.897 0.886) 6.734======================= Grid point 111 (37/59) =======================q-point: (-0.25 0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.358 ( 12.371 -3.393 5.571) 13.985 1.538 ( 12.384 -2.758 6.286) 14.159 1.723 ( -6.418 -0.558 -5.126) 8.233 1.814 ( -4.528 1.765 -4.298) 6.488 2.020 ( -5.316 2.622 -1.939) 6.237 2.157 ( -4.852 3.321 3.140) 6.666 2.234 ( -2.402 -0.090 -0.088) 2.405 2.308 ( 1.671 -3.120 3.073) 4.688 2.466 ( -5.401 -2.802 3.823) 7.186 2.512 ( -1.379 -1.765 3.557) 4.204 2.612 ( -7.531 -1.421 1.484) 7.807 2.660 ( -1.506 -3.575 0.778) 3.956 2.762 ( 9.445 -1.812 6.339) 11.519 2.922 ( 6.632 2.440 -1.517) 7.227 3.036 ( 6.288 -1.554 -3.926) 7.574 3.119 ( 2.419 0.054 -5.516) 6.023 3.151 ( 3.831 -0.631 -5.348) 6.609 3.224 ( 2.345 3.812 0.013) 4.476 3.355 ( -0.636 4.401 1.597) 4.725 3.446 ( -2.395 2.422 -0.638) 3.466 3.473 ( 1.753 1.939 -2.352) 3.516 3.555 ( 0.095 2.963 -0.357) 2.986 3.675 ( -0.508 -0.742 -4.557) 4.645 3.687 ( -0.619 3.003 -0.375) 3.089 3.723 ( 1.656 -0.758 -5.326) 5.629 3.805 ( -0.757 2.579 -3.359) 4.302 3.901 ( 3.013 3.673 -4.907) 6.830 3.950 ( -0.571 -0.153 -2.806) 2.868 4.079 ( 0.174 -0.262 -1.775) 1.803 4.190 ( -0.343 1.352 1.199) 1.839 4.351 ( 0.750 -2.371 4.884) 5.481 4.438 ( -1.948 -1.920 4.590) 5.343 4.486 ( -2.024 -1.872 1.555) 3.165 4.508 ( -1.443 -1.890 2.506) 3.454 4.585 ( -0.827 -3.407 3.081) 4.668 4.702 ( -2.429 -1.366 -1.466) 3.149 4.714 ( -3.806 -0.833 1.039) 4.032 4.903 ( -0.935 -0.604 0.913) 1.439 4.958 ( 2.326 -0.408 -2.353) 3.334 5.031 ( 1.801 -2.908 -1.345) 3.675 5.215 ( 3.761 2.181 11.620) 12.407 5.337 ( -6.835 2.628 0.021) 7.322======================= Grid point 112 (38/59) =======================q-point: (-0.12 0.50 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.399 ( 5.258 0.000 1.095) 5.370 1.494 ( -1.682 -0.000 -6.622) 6.832 1.744 ( -1.917 -0.000 -3.546) 4.031 1.766 ( 4.284 0.000 7.785) 8.886 2.004 ( -3.235 -0.000 -0.307) 3.249 2.245 ( -1.853 -0.000 0.763) 2.004 2.254 ( -1.105 0.000 4.863) 4.987 2.329 ( 1.732 0.000 1.266) 2.146 2.463 ( -4.138 -0.000 0.537) 4.173 2.578 ( -3.826 -0.000 4.755) 6.103 2.630 ( -3.517 -0.000 1.870) 3.983 2.635 ( -6.445 -0.000 0.929) 6.512 2.819 ( 3.498 0.000 0.274) 3.509 2.897 ( 1.886 0.000 -3.876) 4.310 2.974 ( 5.029 0.000 -3.863) 6.341 3.042 ( 6.882 0.000 -3.012) 7.513 3.077 ( 6.346 0.000 -2.026) 6.662 3.230 ( 2.603 0.000 -2.938) 3.925 3.393 ( -0.908 -0.000 -0.503) 1.038 3.433 ( 0.819 0.000 0.076) 0.823 3.498 ( -0.704 -0.000 -0.398) 0.808 3.562 ( -0.954 -0.000 -2.348) 2.535 3.567 ( 0.576 -0.000 -3.274) 3.325 3.673 ( 2.601 0.000 -2.623) 3.695 3.712 ( 0.151 -0.000 -3.730) 3.733 3.769 ( -2.166 -0.000 1.037) 2.402 3.880 ( 0.634 0.000 -0.576) 0.857 3.982 ( 3.589 0.000 -0.809) 3.679 4.043 ( -0.023 0.000 0.134) 0.135 4.260 ( -1.892 -0.000 2.439) 3.087 4.379 ( 1.037 0.000 1.922) 2.184 4.422 ( -0.372 -0.000 -0.215) 0.430 4.502 ( -4.856 -0.000 2.457) 5.442 4.548 ( -1.125 0.000 2.720) 2.944 4.615 ( 1.379 0.000 3.881) 4.119 4.665 ( -1.566 -0.000 -1.384) 2.089 4.709 ( -4.592 -0.000 -0.507) 4.620 4.899 ( 1.216 0.000 -0.782) 1.446 4.917 ( 1.831 0.000 -1.459) 2.342 5.006 ( 0.209 0.000 -0.472) 0.516 5.338 ( -5.568 -0.000 -1.425) 5.747 5.394 ( 3.516 0.000 10.145) 10.737======================= Grid point 118 (39/59) =======================q-point: ( 0.62 -0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.515 ( 1.760 1.760 1.065) 2.707 1.630 ( 0.452 0.452 2.361) 2.446 1.693 ( -0.305 -0.305 -7.336) 7.349 1.759 ( 0.072 0.072 1.279) 1.283 1.943 ( 3.755 3.755 5.813) 7.874 2.078 ( -3.204 -3.204 -0.686) 4.583 2.219 ( -2.722 -2.722 -0.928) 3.959 2.360 ( -2.459 -2.459 3.938) 5.254 2.420 ( -3.150 -3.150 4.677) 6.459 2.522 ( -4.831 -4.831 4.221) 8.031 2.566 ( -4.028 -4.028 -0.956) 5.777 2.652 ( -4.914 -4.914 0.607) 6.976 2.934 ( 4.007 4.007 -0.842) 5.729 2.934 ( 4.738 4.738 1.181) 6.804 3.106 ( 0.196 0.196 -8.704) 8.708 3.150 ( 4.353 4.353 -1.191) 6.270 3.150 ( 4.906 4.906 3.694) 7.859 3.234 ( 5.483 5.483 -2.186) 8.056 3.316 ( 1.959 1.959 -3.048) 4.119 3.349 ( 0.153 0.153 0.762) 0.792 3.490 ( 2.208 2.208 -3.411) 4.625 3.524 ( 0.945 0.945 2.016) 2.419 3.665 ( 1.597 1.597 -2.039) 3.043 3.666 ( 0.442 0.442 -1.886) 1.987 3.755 ( 1.245 1.245 -5.367) 5.648 3.766 ( 0.077 0.077 -2.899) 2.901 3.898 ( 2.059 2.059 -7.564) 8.105 3.961 ( 0.620 0.620 -1.789) 1.992 4.057 ( 1.791 1.791 -0.021) 2.532 4.196 ( -0.354 -0.354 -2.481) 2.531 4.388 ( -3.857 -3.857 2.032) 5.821 4.401 ( -0.252 -0.252 6.376) 6.386 4.506 ( -2.459 -2.459 2.714) 4.411 4.510 ( -3.117 -3.117 4.573) 6.352 4.626 ( -2.844 -2.844 2.181) 4.575 4.648 ( -1.711 -1.711 0.032) 2.420 4.720 ( -2.455 -2.455 0.363) 3.491 4.898 ( -0.994 -0.994 1.445) 2.015 4.972 ( 0.927 0.927 -1.610) 2.076 5.092 ( -2.214 -2.214 -2.501) 4.007 5.226 ( 3.635 3.635 11.683) 12.764 5.247 ( -0.489 -0.489 -0.062) 0.695======================= Grid point 120 (40/59) =======================q-point: (-0.25 -0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.425 ( -3.657 -4.267 -12.056) 13.301 1.463 ( -5.205 -2.342 -9.442) 11.033 1.764 ( 5.258 -0.470 3.719) 6.457 1.825 ( 3.280 3.842 8.000) 9.462 2.026 ( 3.930 -2.659 2.470) 5.350 2.144 ( -3.430 4.841 4.796) 7.629 2.225 ( -1.466 2.236 4.321) 5.082 2.372 ( 1.186 -1.849 2.337) 3.207 2.431 ( -3.874 -2.270 -0.058) 4.491 2.520 ( -4.308 -3.075 4.897) 7.211 2.561 ( -6.192 -1.388 5.030) 8.098 2.600 ( -4.082 -3.121 0.992) 5.234 2.811 ( -4.051 -2.423 -15.879) 16.566 2.917 ( 0.735 -0.195 -6.182) 6.229 3.058 ( 7.622 3.606 -2.350) 8.753 3.177 ( 8.454 -0.683 -0.967) 8.537 3.202 ( 9.607 -1.578 2.900) 10.159 3.262 ( 4.777 2.515 -2.602) 5.993 3.353 ( -1.612 4.333 -0.901) 4.711 3.376 ( -2.561 4.102 -2.012) 5.238 3.482 ( 0.949 1.952 0.571) 2.244 3.548 ( 0.198 0.350 0.438) 0.594 3.614 ( 0.486 -2.557 -3.291) 4.196 3.672 ( 0.145 3.302 -2.058) 3.894 3.712 ( 2.170 -0.060 -1.586) 2.688 3.744 ( -1.945 0.082 -1.400) 2.398 3.886 ( 2.906 2.434 -0.518) 3.826 3.972 ( 1.846 3.408 0.571) 3.918 4.084 ( 3.633 0.982 -0.783) 3.844 4.197 ( -0.028 3.442 0.441) 3.470 4.364 ( -4.047 -1.288 0.530) 4.280 4.453 ( -1.177 -1.848 1.598) 2.712 4.491 ( -0.708 -5.355 2.871) 6.117 4.542 ( -2.192 -1.591 3.929) 4.773 4.596 ( -3.753 -2.369 1.514) 4.689 4.631 ( -4.730 -0.557 -1.084) 4.885 4.705 ( -0.063 -2.318 1.592) 2.813 4.896 ( -1.133 -0.570 0.562) 1.387 4.956 ( 1.719 0.044 -1.866) 2.538 5.024 ( 0.036 -2.378 -1.550) 2.839 5.245 ( -4.080 1.404 -2.056) 4.780 5.440 ( 4.525 2.691 12.224) 13.310======================= Grid point 121 (41/59) =======================q-point: (-0.12 -0.38 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.202 ( -6.717 -0.000 -15.193) 16.612 1.281 ( -10.603 -0.000 -13.516) 17.179 1.839 ( 7.374 0.000 7.166) 10.283 1.968 ( -0.999 0.000 5.066) 5.163 2.010 ( 5.188 0.000 1.471) 5.392 2.248 ( -2.230 -0.000 4.228) 4.780 2.291 ( 2.091 -0.000 -6.614) 6.936 2.351 ( 2.045 0.000 1.711) 2.667 2.410 ( -2.428 -0.000 0.305) 2.447 2.525 ( -6.553 -0.000 -6.399) 9.159 2.580 ( -5.356 -0.000 1.109) 5.470 2.618 ( -3.591 -0.000 2.774) 4.537 2.667 ( -3.347 -0.000 6.123) 6.979 2.826 ( -3.126 -0.000 -4.951) 5.855 3.037 ( 8.333 0.000 -4.885) 9.659 3.159 ( 7.150 0.000 0.899) 7.206 3.194 ( 4.541 0.000 -3.508) 5.738 3.288 ( 8.630 0.000 1.923) 8.842 3.332 ( -2.865 -0.000 -1.711) 3.337 3.398 ( -1.923 -0.000 -2.164) 2.895 3.516 ( -1.163 -0.000 1.864) 2.197 3.549 ( 1.232 0.000 1.631) 2.044 3.594 ( 1.163 0.000 1.844) 2.180 3.642 ( 1.428 0.000 -3.375) 3.665 3.699 ( 1.237 0.000 -1.483) 1.931 3.756 ( -3.149 -0.000 2.673) 4.131 3.909 ( 3.830 0.000 1.114) 3.989 4.032 ( 2.274 0.000 0.021) 2.274 4.070 ( 5.350 0.000 0.938) 5.431 4.243 ( -2.213 -0.000 -0.604) 2.294 4.378 ( -3.149 -0.000 -0.232) 3.157 4.414 ( -1.035 -0.000 0.772) 1.291 4.471 ( -0.835 -0.000 -0.802) 1.158 4.538 ( -2.446 -0.000 -1.913) 3.105 4.597 ( -4.316 -0.000 -0.647) 4.364 4.633 ( -4.882 -0.000 2.257) 5.379 4.709 ( 1.608 0.000 2.117) 2.658 4.906 ( -0.575 -0.000 1.004) 1.157 4.929 ( 2.629 0.000 -1.279) 2.923 4.996 ( -0.584 -0.000 -0.619) 0.851 5.218 ( -4.613 -0.000 -3.288) 5.665 5.612 ( 6.396 0.000 9.571) 11.512======================= Grid point 128 (42/59) =======================q-point: (-0.25 -0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.159 ( -4.047 -4.047 -16.461) 17.427 1.197 ( -6.340 -6.340 -15.240) 17.682 1.899 ( 1.129 1.129 1.851) 2.444 1.957 ( 3.664 3.664 6.703) 8.473 2.049 ( -1.927 -1.927 0.927) 2.878 2.259 ( 3.860 3.860 6.590) 8.557 2.275 ( 0.463 0.463 -3.376) 3.439 2.370 ( 1.712 1.712 -3.001) 3.856 2.401 ( -0.344 -0.344 0.997) 1.110 2.475 ( -5.245 -5.245 -7.921) 10.852 2.522 ( -2.828 -2.828 4.417) 5.958 2.622 ( -2.251 -2.251 5.910) 6.712 2.623 ( -2.134 -2.134 6.451) 7.122 2.805 ( -2.108 -2.108 -6.650) 7.288 3.101 ( 4.647 4.647 -5.191) 8.374 3.231 ( 2.842 2.842 -4.699) 6.184 3.241 ( 1.193 1.193 -2.649) 3.140 3.303 ( 0.050 0.050 0.687) 0.691 3.328 ( 1.494 1.494 -2.018) 2.922 3.380 ( 3.827 3.827 0.174) 5.415 3.506 ( -2.936 -2.936 1.579) 4.442 3.573 ( 0.901 0.901 1.863) 2.257 3.586 ( 1.112 1.112 -0.258) 1.594 3.667 ( 1.596 1.596 -2.133) 3.105 3.688 ( -0.571 -0.571 -1.723) 1.903 3.737 ( -1.657 -1.657 3.128) 3.909 3.956 ( 4.610 4.610 1.637) 6.721 4.010 ( 1.835 1.835 2.720) 3.759 4.144 ( 4.652 4.652 -0.806) 6.628 4.217 ( 2.473 2.473 0.302) 3.511 4.305 ( -2.877 -2.877 -0.695) 4.128 4.436 ( -2.765 -2.765 -0.583) 3.953 4.493 ( -1.283 -1.283 -1.947) 2.661 4.527 ( -3.794 -3.794 -0.614) 5.400 4.565 ( -2.736 -2.736 1.570) 4.175 4.571 ( -2.454 -2.454 1.435) 3.755 4.729 ( -0.308 -0.308 1.705) 1.760 4.898 ( -0.243 -0.243 1.195) 1.243 4.955 ( 0.791 0.791 -0.930) 1.454 4.992 ( -1.460 -1.460 -1.151) 2.364 5.179 ( -0.691 -0.691 -2.817) 2.982 5.658 ( 3.781 3.781 10.841) 12.088======================= Grid point 129 (43/59) =======================q-point: (-0.12 -0.25 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.888 ( -5.232 -0.000 -18.215) 18.952 0.921 ( -9.602 -0.000 -17.503) 19.964 1.706 ( -6.698 -0.000 -28.409) 29.188 2.056 ( 5.167 0.000 5.781) 7.754 2.098 ( 0.068 0.000 4.607) 4.608 2.157 ( 1.226 0.000 -2.490) 2.775 2.371 ( 2.583 0.000 4.766) 5.421 2.400 ( -0.834 0.000 2.788) 2.910 2.428 ( -1.398 -0.000 2.193) 2.601 2.453 ( 2.085 0.000 4.377) 4.848 2.600 ( -1.070 0.000 6.465) 6.553 2.635 ( 1.787 0.000 -1.668) 2.444 2.730 ( -3.505 -0.000 7.510) 8.288 2.740 ( -4.777 -0.000 3.646) 6.009 3.041 ( 4.518 0.000 -6.935) 8.277 3.169 ( 2.081 -0.000 -5.332) 5.724 3.195 ( -0.526 -0.000 -5.306) 5.332 3.307 ( 3.925 0.000 1.860) 4.343 3.360 ( -0.450 -0.000 -0.301) 0.541 3.389 ( 2.866 0.000 -1.711) 3.337 3.463 ( -5.224 -0.000 -1.515) 5.440 3.602 ( 0.757 0.000 0.362) 0.839 3.623 ( 0.092 0.000 2.053) 2.055 3.638 ( -0.215 -0.000 -0.632) 0.667 3.688 ( -1.444 -0.000 2.222) 2.650 3.775 ( -1.039 0.000 4.470) 4.590 4.019 ( 8.239 0.000 1.735) 8.420 4.080 ( 2.281 0.000 3.320) 4.028 4.176 ( 5.523 0.000 -0.233) 5.527 4.196 ( 0.168 -0.000 -2.373) 2.379 4.300 ( -5.295 -0.000 -2.355) 5.796 4.387 ( -2.712 -0.000 -1.904) 3.313 4.449 ( 1.145 -0.000 -2.857) 3.078 4.471 ( -1.378 -0.000 -1.664) 2.161 4.543 ( -2.023 -0.000 -0.017) 2.023 4.589 ( -6.508 -0.000 2.151) 6.854 4.746 ( 0.159 0.000 1.396) 1.405 4.913 ( 0.004 0.000 0.590) 0.590 4.943 ( 1.553 0.000 -1.182) 1.951 4.969 ( -1.676 -0.000 -1.087) 1.997 5.143 ( -1.043 -0.000 -1.878) 2.148 5.820 ( 6.254 0.000 7.888) 10.066======================= Grid point 137 (44/59) =======================q-point: (-0.12 -0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.579 ( -0.000 0.000 -20.439) 20.439 0.579 ( -0.000 0.000 -20.439) 20.439 1.162 ( -0.000 0.000 -39.877) 39.877 2.158 ( 0.000 -0.000 4.173) 4.173 2.158 ( 0.000 -0.000 4.173) 4.173 2.185 ( 0.000 -0.000 3.439) 3.439 2.435 ( 0.000 -0.000 3.181) 3.181 2.435 ( 0.000 -0.000 3.181) 3.181 2.479 ( 0.000 -0.000 4.497) 4.497 2.505 ( -0.000 0.000 -0.253) 0.253 2.584 ( -0.000 0.000 -3.438) 3.438 2.752 ( 0.000 -0.000 10.777) 10.777 2.783 ( 0.000 -0.000 5.623) 5.623 2.783 ( 0.000 -0.000 5.623) 5.623 2.987 ( -0.000 0.000 -5.225) 5.225 3.108 ( -0.000 0.000 -5.233) 5.233 3.108 ( -0.000 0.000 -5.233) 5.233 3.360 ( -0.000 0.000 -4.824) 4.824 3.361 ( 0.000 -0.000 0.164) 0.164 3.361 ( 0.000 -0.000 0.164) 0.164 3.387 ( -0.000 0.000 -1.685) 1.685 3.524 ( -0.000 0.000 -7.593) 7.593 3.664 ( 0.000 -0.000 3.737) 3.737 3.664 ( 0.000 -0.000 3.737) 3.737 3.734 ( 0.000 -0.000 5.129) 5.129 3.847 ( 0.000 -0.000 6.800) 6.800 4.127 ( -0.000 0.000 -1.794) 1.794 4.141 ( -0.000 0.000 -0.239) 0.239 4.141 ( -0.000 0.000 -0.239) 0.239 4.206 ( -0.000 0.000 -1.736) 1.736 4.206 ( -0.000 0.000 -1.736) 1.736 4.303 ( -0.000 0.000 -6.526) 6.526 4.447 ( -0.000 0.000 -0.547) 0.547 4.464 ( 0.000 -0.000 0.217) 0.217 4.540 ( 0.000 -0.000 1.045) 1.045 4.540 ( 0.000 -0.000 1.045) 1.045 4.760 ( 0.000 -0.000 0.879) 0.879 4.916 ( -0.000 0.000 -0.528) 0.528 4.934 ( -0.000 0.000 -1.706) 1.706 4.934 ( -0.000 0.000 -1.706) 1.706 5.127 ( -0.000 0.000 -0.007) 0.007 5.979 ( 0.000 -0.000 6.685) 6.685======================= Grid point 156 (45/59) =======================q-point: (-0.75 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 46Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.610 ( -1.104 -1.104 0.000) 1.561 1.610 ( 1.104 1.104 0.000) 1.561 1.849 ( -5.218 -5.218 -0.000) 7.379 1.849 ( 5.218 5.218 -0.000) 7.379 1.933 ( -3.592 -3.592 0.000) 5.080 1.933 ( 3.592 3.592 0.000) 5.080 2.244 ( -2.662 -2.662 0.000) 3.765 2.244 ( 2.662 2.662 0.000) 3.765 2.760 ( -1.540 -1.540 0.000) 2.178 2.760 ( 1.540 1.540 0.000) 2.178 2.859 ( -1.216 -1.216 0.000) 1.719 2.859 ( 1.216 1.216 0.000) 1.719 2.882 ( -0.616 -0.616 0.000) 0.871 2.882 ( 0.616 0.616 0.000) 0.871 2.898 ( -2.622 -2.622 -0.000) 3.708 2.898 ( 2.622 2.622 0.000) 3.708 3.073 ( -1.204 -1.204 0.000) 1.702 3.073 ( 1.204 1.204 0.000) 1.702 3.206 ( -1.921 -1.921 0.000) 2.716 3.206 ( 1.921 1.921 0.000) 2.716 3.516 ( -2.476 -2.476 0.000) 3.502 3.516 ( 2.476 2.476 0.000) 3.502 3.586 ( -0.693 -0.693 -0.000) 0.981 3.586 ( 0.693 0.693 -0.000) 0.981 3.596 ( -1.315 -1.315 0.000) 1.860 3.596 ( 1.315 1.315 0.000) 1.860 3.840 ( -3.651 -3.651 0.000) 5.163 3.840 ( 3.651 3.651 0.000) 5.163 3.994 ( -0.381 -0.381 0.000) 0.539 3.994 ( 0.381 0.381 0.000) 0.539 4.543 ( -0.919 -0.919 0.000) 1.300 4.543 ( 0.919 0.919 0.000) 1.300 4.635 ( -0.780 -0.780 0.000) 1.104 4.635 ( 0.780 0.780 0.000) 1.104 4.762 ( -0.277 -0.277 0.000) 0.392 4.762 ( 0.277 0.277 0.000) 0.392 4.885 ( -0.840 -0.840 0.000) 1.188 4.885 ( 0.840 0.840 0.000) 1.188 5.037 ( -2.537 -2.537 0.000) 3.588 5.037 ( 2.537 2.537 0.000) 3.588 5.236 ( -2.456 -2.456 0.000) 3.473 5.236 ( 2.456 2.456 0.000) 3.473======================= Grid point 163 (46/59) =======================q-point: (-0.25 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 95Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.010 ( 17.396 0.000 -0.000) 17.396 1.124 ( 19.079 0.000 -0.000) 19.079 1.843 ( 12.774 0.000 -0.000) 12.774 1.990 ( -1.911 -0.000 0.000) 1.911 2.067 ( -9.264 -0.000 0.000) 9.264 2.132 ( 8.889 0.000 -0.000) 8.889 2.231 ( -3.132 -0.000 0.000) 3.132 2.373 ( -5.841 -0.000 0.000) 5.841 2.391 ( -4.634 -0.000 0.000) 4.634 2.469 ( -8.186 -0.000 0.000) 8.186 2.531 ( -4.995 -0.000 0.000) 4.995 2.669 ( 1.809 0.000 -0.000) 1.809 2.765 ( -8.862 -0.000 0.000) 8.862 2.927 ( 10.938 0.000 -0.000) 10.938 2.928 ( 0.987 0.000 -0.000) 0.987 3.164 ( 2.363 0.000 -0.000) 2.363 3.167 ( 4.857 0.000 -0.000) 4.857 3.235 ( -0.529 -0.000 0.000) 0.529 3.376 ( -2.861 -0.000 0.000) 2.861 3.454 ( 2.333 0.000 -0.000) 2.333 3.472 ( 3.696 0.000 -0.000) 3.696 3.603 ( -4.916 -0.000 0.000) 4.916 3.642 ( 6.672 0.000 -0.000) 6.672 3.828 ( 1.764 0.000 -0.000) 1.764 3.842 ( 2.367 0.000 -0.000) 2.367 3.909 ( -3.551 -0.000 0.000) 3.551 4.008 ( -1.266 -0.000 0.000) 1.266 4.019 ( -2.717 -0.000 0.000) 2.717 4.110 ( 0.147 0.000 -0.000) 0.147 4.202 ( -1.444 -0.000 0.000) 1.444 4.213 ( -2.549 -0.000 0.000) 2.549 4.360 ( 1.846 0.000 -0.000) 1.846 4.423 ( 0.102 0.000 -0.000) 0.102 4.487 ( 1.594 0.000 -0.000) 1.594 4.564 ( -4.909 -0.000 0.000) 4.909 4.749 ( -0.302 -0.000 0.000) 0.302 4.813 ( -5.932 -0.000 0.000) 5.932 4.820 ( -2.461 -0.000 0.000) 2.461 4.938 ( 5.543 0.000 -0.000) 5.543 4.966 ( 4.191 0.000 -0.000) 4.191 5.028 ( 0.511 0.000 -0.000) 0.511 5.425 ( -5.620 -0.000 0.000) 5.620======================= Grid point 171 (47/59) =======================q-point: (-0.38 0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.270 ( 15.463 -4.439 -0.000) 16.088 1.396 ( 16.671 -3.052 -0.000) 16.948 1.812 ( -4.962 6.899 0.000) 8.498 1.953 ( -6.101 4.153 0.000) 7.380 1.990 ( -1.968 -4.531 -0.000) 4.940 2.120 ( -5.658 4.537 0.000) 7.253 2.228 ( -4.034 -1.882 0.000) 4.451 2.306 ( -7.147 -2.055 0.000) 7.436 2.360 ( 0.491 -2.554 -0.000) 2.600 2.469 ( -5.845 -7.438 -0.000) 9.460 2.585 ( 12.468 -3.279 -0.000) 12.893 2.610 ( -4.802 -1.997 0.000) 5.201 2.689 ( -4.833 -0.458 0.000) 4.854 2.956 ( 8.754 4.398 -0.000) 9.797 3.115 ( 11.017 -1.352 -0.000) 11.100 3.159 ( 1.291 4.409 0.000) 4.594 3.210 ( 2.475 0.636 -0.000) 2.555 3.260 ( 2.973 -0.752 -0.000) 3.067 3.320 ( -2.112 3.551 0.000) 4.131 3.461 ( 0.420 5.920 0.000) 5.935 3.492 ( 1.927 1.505 -0.000) 2.445 3.518 ( -1.075 2.627 0.000) 2.839 3.711 ( 3.049 1.549 -0.000) 3.420 3.794 ( -2.039 5.999 0.000) 6.336 3.825 ( 2.904 3.040 0.000) 4.204 3.864 ( 1.865 2.667 0.000) 3.255 3.979 ( -0.961 -2.486 -0.000) 2.665 4.044 ( -2.643 -5.537 -0.000) 6.136 4.142 ( -2.526 -1.063 0.000) 2.741 4.165 ( -3.257 0.206 0.000) 3.263 4.237 ( 1.225 -6.425 -0.000) 6.541 4.354 ( -1.301 1.097 0.000) 1.702 4.421 ( 1.552 0.354 -0.000) 1.592 4.502 ( -4.141 -2.342 0.000) 4.757 4.566 ( 1.002 -3.767 -0.000) 3.898 4.706 ( -4.110 1.852 0.000) 4.508 4.736 ( -3.038 -1.147 0.000) 3.247 4.791 ( -4.228 -1.196 0.000) 4.394 4.992 ( 3.992 1.164 -0.000) 4.158 5.034 ( 1.405 1.290 -0.000) 1.907 5.065 ( 4.358 -4.600 -0.000) 6.336 5.323 ( -6.145 2.655 0.000) 6.694======================= Grid point 172 (48/59) =======================q-point: (-0.25 0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.265 ( 15.414 0.000 3.721) 15.857 1.420 ( 16.560 0.000 6.270) 17.708 1.815 ( -4.936 -0.000 -7.649) 9.103 1.883 ( -3.664 -0.000 -2.988) 4.728 2.070 ( -5.517 -0.000 5.540) 7.819 2.125 ( -6.366 -0.000 -3.909) 7.471 2.217 ( -0.174 0.000 1.727) 1.735 2.310 ( -4.849 -0.000 -2.866) 5.632 2.363 ( -7.073 -0.000 5.060) 8.697 2.432 ( -1.585 0.000 5.016) 5.260 2.574 ( 4.792 0.000 2.091) 5.228 2.615 ( -1.056 -0.000 1.687) 1.990 2.698 ( -2.532 -0.000 2.024) 3.241 2.979 ( 8.161 0.000 -2.091) 8.425 3.061 ( 10.014 0.000 -3.006) 10.456 3.195 ( 4.232 0.000 -4.535) 6.203 3.199 ( 4.044 0.000 -1.614) 4.354 3.243 ( 1.066 0.000 0.981) 1.448 3.359 ( -1.115 -0.000 1.456) 1.834 3.472 ( 1.624 0.000 -1.434) 2.167 3.509 ( 0.228 -0.000 -0.622) 0.662 3.576 ( -1.437 0.000 3.607) 3.883 3.699 ( 4.065 0.000 -2.689) 4.875 3.771 ( -2.098 -0.000 -6.791) 7.107 3.813 ( -0.209 -0.000 -7.526) 7.529 3.874 ( -0.156 -0.000 -1.732) 1.739 3.962 ( 1.461 0.000 0.581) 1.572 4.002 ( -3.802 -0.000 -2.975) 4.827 4.088 ( 0.246 -0.000 -2.590) 2.602 4.164 ( -1.323 -0.000 0.718) 1.506 4.245 ( 0.197 0.000 6.717) 6.719 4.380 ( -1.119 -0.000 2.184) 2.454 4.466 ( 0.141 0.000 3.119) 3.122 4.483 ( -1.151 -0.000 -0.786) 1.394 4.515 ( -1.918 -0.000 0.493) 1.980 4.700 ( -4.154 -0.000 -1.171) 4.316 4.715 ( -3.990 -0.000 -0.334) 4.003 4.860 ( -2.660 -0.000 5.424) 6.041 4.993 ( 3.876 0.000 -2.340) 4.528 5.018 ( 2.458 0.000 -0.361) 2.485 5.090 ( 3.120 0.000 7.181) 7.830 5.349 ( -6.502 -0.000 0.774) 6.548======================= Grid point 178 (49/59) =======================q-point: ( 0.50 -0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 87Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.515 ( 7.503 -0.077 -0.000) 7.503 1.515 ( -0.077 7.503 0.000) 7.503 1.752 ( 8.841 -1.941 -0.000) 9.051 1.752 ( -1.941 8.841 0.000) 9.051 2.039 ( -3.068 -3.350 0.000) 4.543 2.039 ( -3.350 -3.068 0.000) 4.543 2.229 ( -4.805 -5.233 0.000) 7.105 2.229 ( -5.233 -4.805 0.000) 7.105 2.421 ( -4.828 -6.477 0.000) 8.079 2.421 ( -6.477 -4.828 0.000) 8.079 2.613 ( -3.045 -5.373 -0.000) 6.176 2.613 ( -5.373 -3.045 0.000) 6.176 2.898 ( 16.464 -1.226 -0.000) 16.509 2.898 ( -1.226 16.464 0.000) 16.509 3.135 ( 6.539 3.633 0.000) 7.480 3.135 ( 3.633 6.539 0.000) 7.480 3.285 ( 0.587 0.485 0.000) 0.762 3.285 ( 0.485 0.587 0.000) 0.762 3.336 ( 8.172 -1.184 -0.000) 8.257 3.336 ( -1.184 8.172 0.000) 8.257 3.488 ( 3.076 3.030 0.000) 4.318 3.488 ( 3.030 3.076 0.000) 4.318 3.723 ( 1.942 0.103 -0.000) 1.945 3.723 ( 0.103 1.942 0.000) 1.945 3.845 ( 2.721 2.090 0.000) 3.431 3.845 ( 2.090 2.721 0.000) 3.431 4.033 ( -0.208 -3.287 -0.000) 3.293 4.033 ( -3.287 -0.208 0.000) 3.293 4.132 ( -2.538 -2.631 0.000) 3.656 4.132 ( -2.631 -2.538 0.000) 3.656 4.319 ( -0.532 -2.277 -0.000) 2.339 4.319 ( -2.277 -0.532 0.000) 2.339 4.459 ( -1.312 -4.742 -0.000) 4.920 4.459 ( -4.742 -1.312 0.000) 4.920 4.631 ( 0.854 -0.561 0.000) 1.021 4.631 ( -0.561 0.854 0.000) 1.021 4.747 ( -2.892 -3.177 0.000) 4.296 4.747 ( -3.177 -2.892 0.000) 4.296 5.023 ( 1.728 1.547 0.000) 2.319 5.023 ( 1.547 1.728 0.000) 2.319 5.195 ( 1.378 -2.901 -0.000) 3.211 5.195 ( -2.901 1.378 0.000) 3.211======================= Grid point 180 (50/59) =======================q-point: (-0.38 0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 256Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.480 ( 12.184 -2.557 1.518) 12.541 1.620 ( 8.377 1.822 4.086) 9.497 1.739 ( -0.558 0.519 -5.045) 5.102 1.832 ( -2.368 2.451 -4.902) 5.970 1.974 ( -2.943 5.614 0.354) 6.348 2.049 ( -4.638 -2.429 1.160) 5.362 2.171 ( -4.661 -0.276 1.727) 4.978 2.245 ( -3.826 -3.206 4.804) 6.928 2.325 ( -5.721 -4.338 2.477) 7.595 2.399 ( -7.275 -4.961 3.643) 9.529 2.524 ( -4.484 -4.189 -0.311) 6.144 2.595 ( -7.464 -1.678 0.085) 7.651 2.896 ( 19.140 -1.429 3.420) 19.495 3.056 ( 7.003 6.378 -2.736) 9.860 3.182 ( 2.198 3.418 -2.442) 4.741 3.195 ( 5.904 1.719 -1.933) 6.446 3.252 ( 1.933 2.180 -3.970) 4.925 3.303 ( 8.119 -0.806 0.359) 8.166 3.323 ( 0.289 3.265 0.903) 3.400 3.426 ( -2.289 5.009 -1.196) 5.635 3.512 ( 1.271 0.270 -0.297) 1.333 3.560 ( 2.140 3.268 1.467) 4.173 3.714 ( -1.123 0.596 -3.367) 3.599 3.727 ( -0.094 3.329 -3.428) 4.779 3.812 ( 0.671 -0.727 -5.441) 5.531 3.850 ( 0.477 2.292 -3.679) 4.361 3.975 ( -0.587 -2.400 -1.673) 2.984 3.987 ( -1.415 -1.704 -2.390) 3.258 4.087 ( 0.262 2.071 -0.467) 2.139 4.168 ( -1.233 -1.981 2.756) 3.611 4.281 ( 0.613 -4.725 3.995) 6.218 4.347 ( -2.355 0.985 2.152) 3.338 4.436 ( -2.517 0.677 2.185) 3.401 4.447 ( -3.565 -2.356 1.343) 4.479 4.568 ( 1.040 -3.819 -1.416) 4.203 4.640 ( -4.511 -0.413 -0.433) 4.550 4.679 ( -3.287 -2.220 0.101) 3.968 4.834 ( -1.466 -0.385 6.972) 7.134 5.014 ( 1.695 1.302 -1.900) 2.860 5.069 ( 0.611 -1.748 0.603) 1.948 5.138 ( 4.099 -0.437 3.970) 5.723 5.253 ( -4.685 1.961 1.176) 5.213======================= Grid point 181 (51/59) =======================q-point: (-0.25 0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.481 ( 7.526 0.000 -0.292) 7.531 1.591 ( -2.704 -0.000 -11.120) 11.444 1.721 ( 6.140 0.000 7.132) 9.411 1.784 ( -0.093 -0.000 -4.258) 4.259 2.002 ( 1.411 0.000 0.128) 1.417 2.102 ( -6.547 -0.000 5.298) 8.422 2.220 ( -1.999 -0.000 0.767) 2.141 2.278 ( -0.943 0.000 6.534) 6.601 2.358 ( -5.380 -0.000 5.925) 8.003 2.429 ( -7.223 -0.000 5.431) 9.037 2.505 ( -5.600 -0.000 1.548) 5.810 2.577 ( -6.725 -0.000 -0.488) 6.743 2.928 ( 12.319 0.000 -0.199) 12.321 3.018 ( 3.112 -0.000 -8.138) 8.713 3.121 ( 8.592 0.000 -3.278) 9.196 3.186 ( 6.197 0.000 -3.404) 7.071 3.198 ( 4.786 0.000 -3.643) 6.015 3.308 ( 4.913 0.000 -1.044) 5.023 3.379 ( 0.406 0.000 1.789) 1.835 3.448 ( -1.778 -0.000 -2.186) 2.817 3.502 ( 0.838 0.000 -0.114) 0.846 3.584 ( -0.920 -0.000 -2.558) 2.719 3.638 ( -0.789 -0.000 -5.645) 5.700 3.703 ( 0.435 -0.000 -1.056) 1.142 3.747 ( 1.884 0.000 -3.152) 3.672 3.812 ( -1.920 -0.000 -5.813) 6.122 3.899 ( -0.423 -0.000 -2.212) 2.252 4.012 ( -0.027 0.000 1.308) 1.308 4.081 ( 4.521 0.000 -1.335) 4.714 4.199 ( -0.025 0.000 3.791) 3.791 4.320 ( -2.610 -0.000 4.517) 5.217 4.400 ( -1.002 0.000 4.470) 4.581 4.420 ( -3.721 -0.000 -0.595) 3.768 4.509 ( 0.097 0.000 0.603) 0.611 4.526 ( -3.071 -0.000 4.875) 5.761 4.637 ( -6.008 -0.000 -0.140) 6.009 4.671 ( -0.621 -0.000 0.844) 1.048 4.880 ( -1.084 -0.000 1.287) 1.683 4.995 ( 2.172 0.000 -2.971) 3.680 5.026 ( 0.693 0.000 -1.550) 1.698 5.264 ( -2.630 -0.000 4.589) 5.289 5.288 ( 1.091 0.000 7.919) 7.994======================= Grid point 188 (52/59) =======================q-point: (-0.38 -0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.538 ( -0.602 -0.602 -7.992) 8.038 1.556 ( -2.689 -2.689 -11.165) 11.795 1.782 ( 2.528 2.528 1.613) 3.922 1.797 ( 4.576 4.576 3.326) 7.276 2.008 ( -2.980 -2.980 1.940) 4.640 2.070 ( 5.160 5.160 7.000) 10.112 2.159 ( -0.210 -0.210 2.534) 2.552 2.295 ( -1.965 -1.965 6.620) 7.179 2.325 ( -3.873 -3.873 6.373) 8.403 2.375 ( -5.433 -5.433 5.566) 9.487 2.468 ( -2.892 -2.892 0.504) 4.121 2.516 ( -4.967 -4.967 1.493) 7.181 3.009 ( 0.962 0.962 -13.865) 13.932 3.044 ( 2.946 2.946 -7.165) 8.288 3.184 ( 5.234 5.234 -2.240) 7.733 3.259 ( 3.060 3.060 -0.766) 4.395 3.262 ( 3.062 3.062 1.921) 4.737 3.349 ( 2.332 2.332 0.752) 3.383 3.367 ( 1.386 1.386 -2.990) 3.576 3.400 ( 3.786 3.786 -0.710) 5.401 3.528 ( 0.603 0.603 -5.520) 5.585 3.535 ( 0.067 0.067 1.205) 1.209 3.667 ( -0.574 -0.574 -4.116) 4.196 3.687 ( -0.085 -0.085 -1.061) 1.067 3.764 ( -0.053 -0.053 -2.304) 2.305 3.781 ( 0.542 0.542 -6.255) 6.301 3.936 ( 0.675 0.675 -1.172) 1.512 3.961 ( -0.482 -0.482 0.941) 1.162 4.143 ( 3.667 3.667 1.487) 5.394 4.186 ( 0.104 0.104 1.778) 1.784 4.309 ( -1.330 -1.330 1.338) 2.309 4.373 ( -2.941 -2.941 4.698) 6.274 4.424 ( -2.684 -2.684 3.880) 5.427 4.461 ( 0.099 0.099 2.764) 2.768 4.559 ( -1.836 -1.836 -0.667) 2.681 4.566 ( -4.177 -4.177 0.366) 5.918 4.671 ( -1.078 -1.078 2.609) 3.021 4.874 ( -0.415 -0.415 1.068) 1.219 5.002 ( 1.147 1.147 -2.330) 2.839 5.042 ( -1.395 -1.395 -2.360) 3.076 5.228 ( -0.796 -0.796 0.003) 1.125 5.305 ( 2.017 2.017 12.772) 13.087======================= Grid point 189 (53/59) =======================q-point: (-0.25 -0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.346 ( -2.763 -0.000 -14.836) 15.091 1.365 ( -5.166 -0.000 -14.260) 15.166 1.853 ( 6.759 0.000 5.036) 8.429 1.905 ( 3.331 0.000 6.107) 6.957 2.007 ( -4.312 -0.000 1.333) 4.513 2.187 ( 6.798 0.000 6.937) 9.713 2.262 ( 1.005 0.000 5.236) 5.331 2.342 ( -2.992 -0.000 4.084) 5.062 2.364 ( -2.505 -0.000 3.573) 4.364 2.415 ( -5.793 -0.000 6.159) 8.455 2.504 ( -2.493 0.000 6.013) 6.510 2.513 ( -3.798 -0.000 4.036) 5.542 2.743 ( -2.855 -0.000 -22.660) 22.839 2.925 ( 0.462 -0.000 -10.634) 10.644 3.211 ( 6.522 0.000 -4.065) 7.685 3.237 ( 5.755 0.000 -0.017) 5.755 3.297 ( 2.136 0.000 -0.196) 2.145 3.328 ( 2.495 0.000 -2.656) 3.644 3.384 ( -0.501 -0.000 -1.594) 1.671 3.408 ( 4.305 0.000 -1.615) 4.598 3.482 ( -3.062 -0.000 -1.585) 3.448 3.562 ( 1.810 0.000 0.591) 1.904 3.608 ( 1.610 0.000 -1.032) 1.912 3.683 ( -4.155 -0.000 0.307) 4.166 3.717 ( 1.172 -0.000 -3.879) 4.052 3.732 ( 0.435 -0.000 -2.453) 2.492 3.939 ( 4.165 0.000 2.527) 4.872 4.002 ( -2.849 -0.000 2.051) 3.511 4.173 ( 8.324 0.000 0.803) 8.363 4.238 ( 1.062 0.000 0.527) 1.186 4.312 ( -3.524 -0.000 0.797) 3.613 4.374 ( -3.028 -0.000 1.319) 3.303 4.451 ( -2.235 -0.000 3.604) 4.240 4.515 ( -3.074 -0.000 0.586) 3.129 4.520 ( -0.830 -0.000 1.658) 1.854 4.555 ( -4.714 -0.000 0.262) 4.721 4.700 ( 0.487 0.000 2.249) 2.301 4.879 ( -0.491 -0.000 0.818) 0.954 4.981 ( 1.268 0.000 -2.157) 2.502 4.999 ( -0.973 -0.000 -1.658) 1.922 5.211 ( -1.760 -0.000 -1.977) 2.647 5.508 ( 2.635 0.000 13.797) 14.047======================= Grid point 197 (54/59) =======================q-point: (-0.25 -0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 59Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.102 ( -0.000 0.000 -17.441) 17.441 1.102 ( -0.000 0.000 -17.441) 17.441 1.917 ( -0.000 0.000 -6.324) 6.324 2.014 ( 0.000 -0.000 5.963) 5.963 2.014 ( 0.000 -0.000 5.963) 5.963 2.335 ( -0.000 0.000 -9.548) 9.548 2.348 ( 0.000 -0.000 2.707) 2.707 2.348 ( 0.000 -0.000 2.707) 2.707 2.364 ( 0.000 -0.000 3.960) 3.960 2.405 ( -0.000 0.000 -6.564) 6.564 2.479 ( 0.000 -0.000 8.909) 8.909 2.587 ( 0.000 -0.000 7.854) 7.854 2.587 ( 0.000 -0.000 7.854) 7.854 2.776 ( -0.000 0.000 -10.010) 10.010 3.185 ( -0.000 0.000 -7.503) 7.503 3.249 ( -0.000 0.000 -3.737) 3.737 3.249 ( -0.000 0.000 -3.737) 3.737 3.357 ( -0.000 0.000 -0.535) 0.535 3.357 ( -0.000 0.000 -0.535) 0.535 3.411 ( -0.000 0.000 -0.230) 0.230 3.438 ( -0.000 0.000 -1.603) 1.603 3.614 ( 0.000 -0.000 0.168) 0.168 3.614 ( 0.000 -0.000 0.168) 0.168 3.634 ( 0.000 -0.000 0.873) 0.873 3.672 ( -0.000 0.000 -1.953) 1.953 3.739 ( 0.000 -0.000 0.280) 0.280 4.030 ( 0.000 -0.000 4.791) 4.791 4.030 ( 0.000 -0.000 4.791) 4.791 4.222 ( -0.000 0.000 -4.429) 4.429 4.276 ( -0.000 0.000 -0.001) 0.001 4.276 ( -0.000 0.000 -0.001) 0.001 4.359 ( 0.000 -0.000 1.121) 1.121 4.443 ( 0.000 -0.000 1.534) 1.534 4.494 ( -0.000 0.000 -1.683) 1.683 4.528 ( 0.000 -0.000 0.275) 0.275 4.528 ( 0.000 -0.000 0.275) 0.275 4.729 ( 0.000 -0.000 1.527) 1.527 4.895 ( 0.000 -0.000 1.653) 1.653 4.969 ( -0.000 0.000 -1.149) 1.149 4.969 ( -0.000 0.000 -1.149) 1.149 5.167 ( -0.000 0.000 -2.611) 2.611 5.712 ( 0.000 -0.000 12.519) 12.519======================= Grid point 242 (55/59) =======================q-point: (-0.38 0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 94Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.446 ( 14.018 0.000 -0.000) 14.018 1.595 ( 14.026 0.000 -0.000) 14.026 1.835 ( -5.937 -0.000 0.000) 5.937 1.867 ( 0.899 0.000 -0.000) 0.899 1.962 ( -0.921 -0.000 0.000) 0.921 2.089 ( -5.826 -0.000 0.000) 5.826 2.127 ( -7.232 -0.000 0.000) 7.232 2.202 ( -6.629 -0.000 0.000) 6.629 2.291 ( -6.619 -0.000 0.000) 6.619 2.297 ( -5.700 -0.000 0.000) 5.700 2.492 ( -6.651 -0.000 0.000) 6.651 2.588 ( -8.626 -0.000 0.000) 8.626 2.856 ( 22.563 0.000 -0.000) 22.563 3.128 ( 10.414 0.000 -0.000) 10.414 3.240 ( 7.483 0.000 -0.000) 7.483 3.243 ( 3.371 0.000 -0.000) 3.371 3.269 ( 2.611 0.000 -0.000) 2.611 3.284 ( 6.439 0.000 -0.000) 6.439 3.339 ( -0.064 -0.000 0.000) 0.064 3.471 ( -4.571 -0.000 0.000) 4.571 3.541 ( 3.068 0.000 -0.000) 3.068 3.541 ( 2.013 0.000 -0.000) 2.013 3.746 ( -1.419 -0.000 0.000) 1.419 3.819 ( -1.747 -0.000 0.000) 1.747 3.859 ( 0.904 0.000 -0.000) 0.904 3.903 ( 0.880 0.000 -0.000) 0.880 3.938 ( -2.412 -0.000 0.000) 2.412 3.958 ( -2.414 -0.000 0.000) 2.414 4.105 ( -0.665 -0.000 0.000) 0.665 4.134 ( -2.892 -0.000 0.000) 2.892 4.206 ( 2.726 0.000 -0.000) 2.726 4.355 ( -0.242 -0.000 0.000) 0.242 4.401 ( -6.683 -0.000 0.000) 6.683 4.456 ( -0.731 -0.000 0.000) 0.731 4.535 ( -0.055 -0.000 0.000) 0.055 4.660 ( -4.888 -0.000 0.000) 4.888 4.687 ( -0.722 -0.000 0.000) 0.722 4.734 ( -2.848 -0.000 0.000) 2.848 5.037 ( 1.381 0.000 -0.000) 1.381 5.061 ( 0.847 0.000 -0.000) 0.847 5.101 ( 5.110 0.000 -0.000) 5.110 5.259 ( -5.563 -0.000 0.000) 5.563======================= Grid point 250 (56/59) =======================q-point: ( 0.50 -0.50 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 82Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.625 ( 7.463 -0.124 -0.000) 7.464 1.625 ( -0.124 7.463 0.000) 7.464 1.849 ( 5.980 1.178 -0.000) 6.095 1.849 ( 1.178 5.980 0.000) 6.095 1.974 ( -0.499 -1.828 0.000) 1.895 1.974 ( -1.828 -0.499 0.000) 1.895 2.111 ( -3.390 -4.180 0.000) 5.381 2.111 ( -4.180 -3.390 0.000) 5.381 2.263 ( -4.650 -5.133 0.000) 6.926 2.263 ( -5.133 -4.650 0.000) 6.926 2.482 ( -3.029 -6.640 -0.000) 7.299 2.482 ( -6.640 -3.029 0.000) 7.299 3.124 ( 14.415 1.751 -0.000) 14.521 3.124 ( 1.751 14.415 0.000) 14.521 3.258 ( 4.120 3.669 0.000) 5.517 3.258 ( 3.669 4.120 0.000) 5.517 3.323 ( 2.246 1.523 0.000) 2.713 3.323 ( 1.523 2.246 0.000) 2.713 3.396 ( 2.962 -2.925 -0.000) 4.163 3.396 ( -2.925 2.962 0.000) 4.163 3.556 ( 1.779 1.772 0.000) 2.511 3.556 ( 1.772 1.779 0.000) 2.511 3.743 ( 2.586 -0.996 -0.000) 2.771 3.743 ( -0.996 2.586 0.000) 2.771 3.885 ( 0.626 0.303 0.000) 0.695 3.885 ( 0.303 0.626 0.000) 0.695 3.951 ( -3.222 -3.485 0.000) 4.746 3.951 ( -3.485 -3.222 0.000) 4.746 4.101 ( -0.310 -0.378 0.000) 0.489 4.101 ( -0.378 -0.310 0.000) 0.489 4.290 ( 1.601 -3.868 -0.000) 4.186 4.290 ( -3.868 1.601 0.000) 4.186 4.395 ( 0.192 -1.673 0.000) 1.684 4.395 ( -1.673 0.192 0.000) 1.684 4.586 ( -2.178 -4.892 -0.000) 5.355 4.586 ( -4.892 -2.178 0.000) 5.355 4.704 ( 0.369 0.293 0.000) 0.471 4.704 ( 0.293 0.369 0.000) 0.471 5.054 ( 0.714 0.516 0.000) 0.881 5.054 ( 0.516 0.714 0.000) 0.881 5.180 ( 0.766 -1.498 0.000) 1.682 5.180 ( -1.498 0.766 0.000) 1.682======================= Grid point 252 (57/59) =======================q-point: (-0.38 0.50 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.601 ( 6.905 0.000 -1.992) 7.186 1.668 ( -3.183 -0.000 -5.127) 6.035 1.793 ( 8.463 0.000 -2.888) 8.943 1.857 ( 1.368 -0.000 -5.126) 5.305 1.969 ( -5.041 -0.000 0.548) 5.071 2.012 ( 3.583 0.000 4.986) 6.140 2.144 ( -3.454 0.000 8.703) 9.364 2.157 ( -4.271 -0.000 4.705) 6.355 2.215 ( -3.372 -0.000 2.376) 4.125 2.271 ( -4.510 -0.000 3.909) 5.968 2.428 ( -3.388 -0.000 0.713) 3.463 2.470 ( -7.962 -0.000 0.384) 7.972 3.124 ( 13.265 0.000 -1.551) 13.355 3.186 ( 3.986 0.000 -8.741) 9.607 3.248 ( 2.732 0.000 -1.922) 3.341 3.288 ( 5.628 0.000 -2.075) 5.998 3.307 ( 2.636 0.000 -2.885) 3.908 3.348 ( 0.946 0.000 1.386) 1.677 3.385 ( 2.331 0.000 1.520) 2.783 3.427 ( -1.554 -0.000 1.937) 2.483 3.527 ( 1.179 0.000 -1.677) 2.050 3.601 ( 0.323 0.000 -0.586) 0.669 3.699 ( 1.019 -0.000 -3.887) 4.019 3.747 ( -2.466 -0.000 -4.613) 5.231 3.809 ( 0.046 -0.000 -5.098) 5.098 3.867 ( -0.415 -0.000 -4.042) 4.064 3.919 ( 0.022 -0.000 -0.661) 0.661 3.958 ( -3.263 -0.000 2.506) 4.114 4.120 ( 1.658 0.000 2.901) 3.341 4.144 ( -1.370 0.000 4.563) 4.764 4.261 ( 2.156 0.000 1.925) 2.890 4.318 ( -4.351 -0.000 1.713) 4.676 4.380 ( 0.936 0.000 0.876) 1.282 4.442 ( -2.044 -0.000 2.171) 2.982 4.512 ( -3.080 -0.000 -1.022) 3.245 4.584 ( -3.011 -0.000 -2.024) 3.628 4.627 ( -1.359 -0.000 0.313) 1.395 4.830 ( 0.584 0.000 6.423) 6.450 5.043 ( 0.838 0.000 -1.454) 1.678 5.055 ( -0.437 -0.000 -1.545) 1.606 5.180 ( 2.326 0.000 5.217) 5.713 5.216 ( -2.419 -0.000 1.910) 3.082======================= Grid point 260 (58/59) =======================q-point: (-0.38 -0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.518 ( -0.000 0.000 -12.219) 12.219 1.518 ( -0.000 0.000 -12.219) 12.219 1.874 ( 0.000 -0.000 2.855) 2.855 1.874 ( 0.000 -0.000 2.855) 2.855 1.912 ( 0.000 -0.000 1.629) 1.629 2.184 ( 0.000 -0.000 9.236) 9.236 2.201 ( 0.000 -0.000 2.787) 2.787 2.234 ( 0.000 -0.000 7.347) 7.347 2.234 ( 0.000 -0.000 7.347) 7.347 2.299 ( 0.000 -0.000 4.257) 4.257 2.425 ( 0.000 -0.000 2.642) 2.642 2.425 ( 0.000 -0.000 2.642) 2.642 3.017 ( -0.000 0.000 -17.766) 17.766 3.086 ( -0.000 0.000 -10.794) 10.794 3.292 ( -0.000 0.000 -0.698) 0.698 3.300 ( -0.000 0.000 -1.245) 1.245 3.300 ( -0.000 0.000 -1.245) 1.245 3.381 ( 0.000 -0.000 0.240) 0.240 3.381 ( 0.000 -0.000 0.240) 0.240 3.462 ( -0.000 0.000 -0.004) 0.004 3.528 ( -0.000 0.000 -7.797) 7.797 3.557 ( 0.000 -0.000 3.736) 3.736 3.656 ( -0.000 0.000 -3.714) 3.714 3.656 ( -0.000 0.000 -3.714) 3.714 3.761 ( -0.000 0.000 -3.043) 3.043 3.801 ( -0.000 0.000 -4.878) 4.878 3.943 ( 0.000 -0.000 1.501) 1.501 3.943 ( 0.000 -0.000 1.501) 1.501 4.202 ( 0.000 -0.000 4.851) 4.851 4.202 ( 0.000 -0.000 4.851) 4.851 4.300 ( 0.000 -0.000 1.103) 1.103 4.308 ( 0.000 -0.000 2.113) 2.113 4.406 ( -0.000 0.000 -1.715) 1.715 4.470 ( 0.000 -0.000 3.590) 3.590 4.470 ( 0.000 -0.000 3.590) 3.590 4.534 ( -0.000 0.000 -2.233) 2.233 4.658 ( 0.000 -0.000 3.743) 3.743 4.873 ( 0.000 -0.000 0.444) 0.444 5.021 ( -0.000 0.000 -2.374) 2.374 5.021 ( -0.000 0.000 -2.374) 2.374 5.215 ( -0.000 0.000 -0.036) 0.036 5.333 ( 0.000 -0.000 13.302) 13.302======================= Grid point 322 (59/59) =======================q-point: ( 0.50 -0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 39Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.676 ( 0.000 0.000 -0.000) 0.000 1.676 ( 0.000 0.000 -0.000) 0.000 1.951 ( -0.000 -0.000 0.000) 0.000 1.951 ( 0.000 0.000 -0.000) 0.000 1.958 ( -0.000 -0.000 0.000) 0.000 1.958 ( -0.000 0.000 0.000) 0.000 2.009 ( 0.000 0.000 -0.000) 0.000 2.009 ( 0.000 0.000 -0.000) 0.000 2.206 ( 0.000 -0.000 0.000) 0.000 2.206 ( 0.000 0.000 0.000) 0.000 2.399 ( 0.000 0.000 -0.000) 0.000 2.399 ( 0.000 0.000 -0.000) 0.000 3.275 ( 0.000 -0.000 0.000) 0.000 3.275 ( 0.000 0.000 0.000) 0.000 3.335 ( -0.000 -0.000 0.000) 0.000 3.335 ( 0.000 0.000 -0.000) 0.000 3.343 ( 0.000 -0.000 0.000) 0.000 3.343 ( 0.000 0.000 0.000) 0.000 3.354 ( -0.000 -0.000 0.000) 0.000 3.354 ( 0.000 0.000 -0.000) 0.000 3.581 ( 0.000 -0.000 0.000) 0.000 3.581 ( 0.000 0.000 0.000) 0.000 3.760 ( -0.000 -0.000 0.000) 0.000 3.760 ( 0.000 0.000 -0.000) 0.000 3.869 ( 0.000 -0.000 0.000) 0.000 3.869 ( 0.000 0.000 0.000) 0.000 3.911 ( -0.000 -0.000 0.000) 0.000 3.911 ( 0.000 0.000 -0.000) 0.000 4.096 ( -0.000 -0.000 0.000) 0.000 4.096 ( 0.000 0.000 -0.000) 0.000 4.266 ( 0.000 -0.000 0.000) 0.000 4.266 ( 0.000 0.000 0.000) 0.000 4.409 ( -0.000 -0.000 0.000) 0.000 4.409 ( 0.000 0.000 -0.000) 0.000 4.514 ( 0.000 -0.000 0.000) 0.000 4.514 ( 0.000 0.000 0.000) 0.000 4.716 ( 0.000 -0.000 0.000) 0.000 4.716 ( 0.000 0.000 0.000) 0.000 5.060 ( 0.000 0.000 -0.000) 0.000 5.060 ( 0.000 0.000 -0.000) 0.000 5.175 ( 0.000 -0.000 0.000) 0.000 5.175 ( 0.000 0.000 0.000) 0.000=================== 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 3/21504 10.0 598.082 598.082 628.313 0.000 -0.000 0.000 3/21504 20.0 75.576 75.576 85.137 0.000 -0.000 0.000 3/21504 30.0 24.509 24.509 27.505 0.000 -0.000 0.000 3/21504 40.0 12.975 12.975 14.407 0.000 -0.000 0.000 3/21504 50.0 8.678 8.678 9.564 0.000 -0.000 0.000 3/21504 60.0 6.551 6.551 7.193 0.000 -0.000 0.000 3/21504 70.0 5.299 5.299 5.809 0.000 -0.000 0.000 3/21504 80.0 4.474 4.474 4.902 0.000 -0.000 0.000 3/21504 90.0 3.886 3.886 4.258 0.000 -0.000 0.000 3/21504 100.0 3.443 3.443 3.775 0.000 -0.000 0.000 3/21504 110.0 3.096 3.096 3.396 0.000 -0.000 0.000 3/21504 120.0 2.817 2.817 3.091 0.000 -0.000 0.000 3/21504 130.0 2.586 2.586 2.839 0.000 -0.000 0.000 3/21504 140.0 2.391 2.391 2.626 0.000 -0.000 0.000 3/21504 150.0 2.225 2.225 2.445 0.000 -0.000 0.000 3/21504 160.0 2.081 2.081 2.287 0.000 -0.000 0.000 3/21504 170.0 1.955 1.955 2.149 0.000 -0.000 0.000 3/21504 180.0 1.844 1.844 2.028 0.000 -0.000 0.000 3/21504 190.0 1.745 1.745 1.919 0.000 -0.000 0.000 3/21504 200.0 1.656 1.656 1.822 0.000 -0.000 0.000 3/21504 210.0 1.576 1.576 1.735 0.000 -0.000 0.000 3/21504 220.0 1.504 1.504 1.655 0.000 -0.000 0.000 3/21504 230.0 1.438 1.438 1.583 0.000 -0.000 0.000 3/21504 240.0 1.377 1.377 1.517 0.000 -0.000 0.000 3/21504 250.0 1.322 1.322 1.456 0.000 -0.000 0.000 3/21504 260.0 1.271 1.271 1.400 0.000 -0.000 0.000 3/21504 270.0 1.223 1.223 1.348 0.000 -0.000 0.000 3/21504 280.0 1.180 1.180 1.300 0.000 -0.000 0.000 3/21504 290.0 1.139 1.139 1.255 0.000 -0.000 0.000 3/21504 300.0 1.101 1.101 1.213 0.000 -0.000 0.000 3/21504 310.0 1.065 1.065 1.174 0.000 -0.000 0.000 3/21504 320.0 1.032 1.032 1.137 0.000 -0.000 0.000 3/21504 330.0 1.001 1.001 1.103 0.000 -0.000 0.000 3/21504 340.0 0.971 0.971 1.071 0.000 -0.000 0.000 3/21504 350.0 0.944 0.944 1.040 0.000 -0.000 0.000 3/21504 360.0 0.917 0.917 1.011 0.000 -0.000 0.000 3/21504 370.0 0.893 0.893 0.984 0.000 -0.000 0.000 3/21504 380.0 0.869 0.869 0.958 0.000 -0.000 0.000 3/21504 390.0 0.847 0.847 0.934 0.000 -0.000 0.000 3/21504 400.0 0.826 0.826 0.910 0.000 -0.000 0.000 3/21504 410.0 0.806 0.806 0.888 0.000 -0.000 0.000 3/21504 420.0 0.787 0.787 0.867 0.000 -0.000 0.000 3/21504 430.0 0.768 0.768 0.847 0.000 -0.000 0.000 3/21504 440.0 0.751 0.751 0.828 0.000 -0.000 0.000 3/21504 450.0 0.734 0.734 0.810 0.000 -0.000 0.000 3/21504 460.0 0.718 0.718 0.792 0.000 -0.000 0.000 3/21504 470.0 0.703 0.703 0.775 0.000 -0.000 0.000 3/21504 480.0 0.688 0.688 0.759 0.000 -0.000 0.000 3/21504 490.0 0.674 0.674 0.744 0.000 -0.000 0.000 3/21504 500.0 0.661 0.661 0.729 0.000 -0.000 0.000 3/21504 510.0 0.648 0.648 0.715 0.000 -0.000 0.000 3/21504 520.0 0.636 0.636 0.701 0.000 -0.000 0.000 3/21504 530.0 0.624 0.624 0.688 0.000 -0.000 0.000 3/21504 540.0 0.612 0.612 0.675 0.000 -0.000 0.000 3/21504 550.0 0.601 0.601 0.663 0.000 -0.000 0.000 3/21504 560.0 0.590 0.590 0.651 0.000 -0.000 0.000 3/21504 570.0 0.580 0.580 0.640 0.000 -0.000 0.000 3/21504 580.0 0.570 0.570 0.629 0.000 -0.000 0.000 3/21504 590.0 0.560 0.560 0.618 0.000 -0.000 0.000 3/21504 600.0 0.551 0.551 0.608 0.000 -0.000 0.000 3/21504 610.0 0.542 0.542 0.598 0.000 -0.000 0.000 3/21504 620.0 0.533 0.533 0.588 0.000 -0.000 0.000 3/21504 630.0 0.525 0.525 0.579 0.000 -0.000 0.000 3/21504 640.0 0.517 0.517 0.570 0.000 -0.000 0.000 3/21504 650.0 0.509 0.509 0.561 0.000 -0.000 0.000 3/21504 660.0 0.501 0.501 0.553 0.000 -0.000 0.000 3/21504 670.0 0.494 0.494 0.545 0.000 -0.000 0.000 3/21504 680.0 0.487 0.487 0.537 0.000 -0.000 0.000 3/21504 690.0 0.480 0.480 0.529 0.000 -0.000 0.000 3/21504 700.0 0.473 0.473 0.521 0.000 -0.000 0.000 3/21504 710.0 0.466 0.466 0.514 0.000 -0.000 0.000 3/21504 720.0 0.460 0.460 0.507 0.000 -0.000 0.000 3/21504 730.0 0.453 0.453 0.500 0.000 -0.000 0.000 3/21504 740.0 0.447 0.447 0.493 0.000 -0.000 0.000 3/21504 750.0 0.441 0.441 0.487 0.000 -0.000 0.000 3/21504 760.0 0.435 0.435 0.480 0.000 -0.000 0.000 3/21504 770.0 0.430 0.430 0.474 0.000 -0.000 0.000 3/21504 780.0 0.424 0.424 0.468 0.000 -0.000 0.000 3/21504 790.0 0.419 0.419 0.462 0.000 -0.000 0.000 3/21504 800.0 0.414 0.414 0.456 0.000 -0.000 0.000 3/21504 810.0 0.409 0.409 0.451 0.000 -0.000 0.000 3/21504 820.0 0.404 0.404 0.445 0.000 -0.000 0.000 3/21504 830.0 0.399 0.399 0.440 0.000 -0.000 0.000 3/21504 840.0 0.394 0.394 0.435 0.000 -0.000 0.000 3/21504 850.0 0.390 0.390 0.430 0.000 -0.000 0.000 3/21504 860.0 0.385 0.385 0.425 0.000 -0.000 0.000 3/21504 870.0 0.381 0.381 0.420 0.000 -0.000 0.000 3/21504 880.0 0.376 0.376 0.415 0.000 -0.000 0.000 3/21504 890.0 0.372 0.372 0.410 0.000 -0.000 0.000 3/21504 900.0 0.368 0.368 0.406 0.000 -0.000 0.000 3/21504 910.0 0.364 0.364 0.401 0.000 -0.000 0.000 3/21504 920.0 0.360 0.360 0.397 0.000 -0.000 0.000 3/21504 930.0 0.356 0.356 0.393 0.000 -0.000 0.000 3/21504 940.0 0.352 0.352 0.389 0.000 -0.000 0.000 3/21504 950.0 0.349 0.349 0.385 0.000 -0.000 0.000 3/21504 960.0 0.345 0.345 0.381 0.000 -0.000 0.000 3/21504 970.0 0.341 0.341 0.377 0.000 -0.000 0.000 3/21504 980.0 0.338 0.338 0.373 0.000 -0.000 0.000 3/21504 990.0 0.335 0.335 0.369 0.000 -0.000 0.000 3/21504 1000.0 0.331 0.331 0.365 0.000 -0.000 0.000 3/21504Thermal conductivity related properties were written into "kappa-m888.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 09:30:57]------------------------- _ ___ _ __ __| | / _ 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