----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:47:18]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3 (148) Number of symmetry operations in supercell: 18 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.153896892737247 2.975603758397420 6.453161919999992 b -5.153896892737238 2.975603758397420 6.453161919999992 c 0.000000000000005 -5.951207516794848 6.453161919999992 Atomic positions (fractional): *1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 *2 Ag 0.84542080406893 0.84542080406893 0.84542080406893 107.868 3 Ag 0.15457919593107 0.15457919593107 0.15457919593107 107.868 *4 I 0.91314075443189 0.66269273076249 0.15639363839678 126.904 5 I 0.66269273076249 0.15639363839678 0.91314075443189 126.904 6 I 0.15639363839678 0.91314075443189 0.66269273076249 126.904 7 I 0.08685924556811 0.33730726923752 0.84360636160322 126.904 8 I 0.33730726923751 0.84360636160323 0.08685924556811 126.904 9 I 0.84360636160322 0.08685924556812 0.33730726923751 126.904 *10 I 0.70364946155496 0.70364946155495 0.70364946155496 126.904 11 I 0.29635053844505 0.29635053844505 0.29635053844505 126.904 *12 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 *13 Tl 0.33096562919293 0.54930629446069 0.89186295505223 204.383 14 Tl 0.54930629446069 0.89186295505223 0.33096562919293 204.383 15 Tl 0.89186295505223 0.33096562919293 0.54930629446069 204.383 16 Tl 0.66903437080707 0.45069370553932 0.10813704494777 204.383 17 Tl 0.45069370553931 0.10813704494777 0.66903437080707 204.383 18 Tl 0.10813704494777 0.66903437080708 0.45069370553931 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.307793785474486 0.000000000000000 0.000000000000000 b -5.153896892737243 8.926811275192268 0.000000000000000 c 0.000000000000000 0.000000000000000 19.359485759999998 Atomic positions (fractional): *1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 1 *2 Ag 0.66666666666667 0.33333333333333 0.17875413740226 107.868 > 2 3 Ag 0.66666666666667 0.33333333333333 0.48791252926440 107.868 > 3 4 Ag 0.66666666666667 0.33333333333333 0.33333333333333 107.868 > 1 5 Ag 0.33333333333333 0.66666666666667 0.51208747073560 107.868 > 2 6 Ag 0.33333333333333 0.66666666666667 0.82124586259774 107.868 > 3 7 Ag 0.33333333333333 0.66666666666667 0.66666666666667 107.868 > 1 8 Ag 0.00000000000000 0.00000000000000 0.84542080406893 107.868 > 2 9 Ag 0.00000000000000 0.00000000000000 0.15457919593107 107.868 > 3 *10 I 0.00239837990150 0.75434873613361 0.91074237453038 126.904 > 4 11 I 0.75195035623210 0.99760162009850 0.91074237453038 126.904 > 5 12 I 0.24565126386639 0.24804964376790 0.91074237453038 126.904 > 6 13 I 0.33093495343183 0.91231793053306 0.75592429213628 126.904 > 7 14 I 0.58138297710123 0.66906504656817 0.75592429213628 126.904 > 8 15 I 0.08768206946694 0.41861702289877 0.75592429213628 126.904 > 9 *16 I 0.66666666666667 0.33333333333333 0.03698279488829 126.904 > 10 17 I 0.66666666666667 0.33333333333333 0.62968387177838 126.904 > 11 *18 I 0.66666666666667 0.33333333333333 0.83333333333333 126.904 > 12 19 I 0.66906504656817 0.08768206946694 0.24407570786372 126.904 > 4 20 I 0.41861702289877 0.33093495343183 0.24407570786372 126.904 > 5 21 I 0.91231793053306 0.58138297710123 0.24407570786372 126.904 > 6 22 I 0.99760162009850 0.24565126386639 0.08925762546962 126.904 > 7 23 I 0.24804964376790 0.00239837990150 0.08925762546962 126.904 > 8 24 I 0.75434873613361 0.75195035623210 0.08925762546962 126.904 > 9 25 I 0.33333333333333 0.66666666666667 0.37031612822162 126.904 > 10 26 I 0.33333333333333 0.66666666666667 0.96301720511171 126.904 > 11 27 I 0.33333333333333 0.66666666666667 0.16666666666667 126.904 > 12 28 I 0.33573171323484 0.42101540280027 0.57740904119705 126.904 > 4 29 I 0.08528368956544 0.66426828676516 0.57740904119705 126.904 > 5 30 I 0.57898459719973 0.91471631043456 0.57740904119705 126.904 > 6 31 I 0.66426828676516 0.57898459719973 0.42259095880295 126.904 > 7 32 I 0.91471631043456 0.33573171323484 0.42259095880295 126.904 > 8 33 I 0.42101540280027 0.08528368956544 0.42259095880295 126.904 > 9 34 I 0.00000000000000 0.00000000000000 0.70364946155495 126.904 > 10 35 I 0.00000000000000 0.00000000000000 0.29635053844504 126.904 > 11 36 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 > 12 *37 Tl 0.40692066962431 0.03218200451638 0.92404495956861 204.383 > 13 38 Tl 0.62526133489207 0.59307933037569 0.92404495956861 204.383 > 14 39 Tl 0.96781799548362 0.37473866510793 0.92404495956861 204.383 > 15 40 Tl 0.92641266370902 0.63448466215028 0.74262170709805 204.383 > 16 41 Tl 0.70807199844126 0.07358733629098 0.74262170709805 204.383 > 17 42 Tl 0.36551533784972 0.29192800155874 0.74262170709805 204.383 > 18 43 Tl 0.07358733629098 0.36551533784972 0.25737829290195 204.383 > 13 44 Tl 0.29192800155874 0.92641266370902 0.25737829290195 204.383 > 14 45 Tl 0.63448466215028 0.70807199844126 0.25737829290195 204.383 > 15 46 Tl 0.59307933037569 0.96781799548362 0.07595504043139 204.383 > 16 47 Tl 0.37473866510793 0.40692066962431 0.07595504043139 204.383 > 17 48 Tl 0.03218200451638 0.62526133489207 0.07595504043139 204.383 > 18 49 Tl 0.74025400295765 0.69884867118305 0.59071162623528 204.383 > 13 50 Tl 0.95859466822540 0.25974599704235 0.59071162623528 204.383 > 14 51 Tl 0.30115132881695 0.04140533177460 0.59071162623528 204.383 > 15 52 Tl 0.25974599704235 0.30115132881695 0.40928837376472 204.383 > 16 53 Tl 0.04140533177460 0.74025400295765 0.40928837376472 204.383 > 17 54 Tl 0.69884867118305 0.95859466822540 0.40928837376472 204.383 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.307793785474486 0.000000000000000 0.000000000000000 b -5.153896892737243 8.926811275192268 0.000000000000000 c 0.000000000000000 0.000000000000000 19.359485759999998 Atomic positions (fractional): *1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 1 *2 Ag 0.66666666666667 0.33333333333333 0.17875413740226 107.868 > 2 3 Ag 0.66666666666667 0.33333333333333 0.48791252926440 107.868 > 3 4 Ag 0.66666666666667 0.33333333333333 0.33333333333333 107.868 > 1 5 Ag 0.33333333333333 0.66666666666667 0.51208747073560 107.868 > 2 6 Ag 0.33333333333333 0.66666666666667 0.82124586259774 107.868 > 3 7 Ag 0.33333333333333 0.66666666666667 0.66666666666667 107.868 > 1 8 Ag 0.00000000000000 0.00000000000000 0.84542080406893 107.868 > 2 9 Ag 0.00000000000000 0.00000000000000 0.15457919593107 107.868 > 3 *10 I 0.00239837990150 0.75434873613361 0.91074237453038 126.904 > 4 11 I 0.75195035623210 0.99760162009850 0.91074237453038 126.904 > 5 12 I 0.24565126386639 0.24804964376790 0.91074237453038 126.904 > 6 13 I 0.33093495343183 0.91231793053306 0.75592429213628 126.904 > 7 14 I 0.58138297710123 0.66906504656817 0.75592429213628 126.904 > 8 15 I 0.08768206946694 0.41861702289877 0.75592429213628 126.904 > 9 *16 I 0.66666666666667 0.33333333333333 0.03698279488829 126.904 > 10 17 I 0.66666666666667 0.33333333333333 0.62968387177838 126.904 > 11 *18 I 0.66666666666667 0.33333333333333 0.83333333333333 126.904 > 12 19 I 0.66906504656817 0.08768206946694 0.24407570786372 126.904 > 4 20 I 0.41861702289877 0.33093495343183 0.24407570786372 126.904 > 5 21 I 0.91231793053306 0.58138297710123 0.24407570786372 126.904 > 6 22 I 0.99760162009850 0.24565126386639 0.08925762546962 126.904 > 7 23 I 0.24804964376790 0.00239837990150 0.08925762546962 126.904 > 8 24 I 0.75434873613361 0.75195035623210 0.08925762546962 126.904 > 9 25 I 0.33333333333333 0.66666666666667 0.37031612822162 126.904 > 10 26 I 0.33333333333333 0.66666666666667 0.96301720511171 126.904 > 11 27 I 0.33333333333333 0.66666666666667 0.16666666666667 126.904 > 12 28 I 0.33573171323484 0.42101540280027 0.57740904119705 126.904 > 4 29 I 0.08528368956544 0.66426828676516 0.57740904119705 126.904 > 5 30 I 0.57898459719973 0.91471631043456 0.57740904119705 126.904 > 6 31 I 0.66426828676516 0.57898459719973 0.42259095880295 126.904 > 7 32 I 0.91471631043456 0.33573171323484 0.42259095880295 126.904 > 8 33 I 0.42101540280027 0.08528368956544 0.42259095880295 126.904 > 9 34 I 0.00000000000000 0.00000000000000 0.70364946155495 126.904 > 10 35 I 0.00000000000000 0.00000000000000 0.29635053844504 126.904 > 11 36 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 > 12 *37 Tl 0.40692066962431 0.03218200451638 0.92404495956861 204.383 > 13 38 Tl 0.62526133489207 0.59307933037569 0.92404495956861 204.383 > 14 39 Tl 0.96781799548362 0.37473866510793 0.92404495956861 204.383 > 15 40 Tl 0.92641266370902 0.63448466215028 0.74262170709805 204.383 > 16 41 Tl 0.70807199844126 0.07358733629098 0.74262170709805 204.383 > 17 42 Tl 0.36551533784972 0.29192800155874 0.74262170709805 204.383 > 18 43 Tl 0.07358733629098 0.36551533784972 0.25737829290195 204.383 > 13 44 Tl 0.29192800155874 0.92641266370902 0.25737829290195 204.383 > 14 45 Tl 0.63448466215028 0.70807199844126 0.25737829290195 204.383 > 15 46 Tl 0.59307933037569 0.96781799548362 0.07595504043139 204.383 > 16 47 Tl 0.37473866510793 0.40692066962431 0.07595504043139 204.383 > 17 48 Tl 0.03218200451638 0.62526133489207 0.07595504043139 204.383 > 18 49 Tl 0.74025400295765 0.69884867118305 0.59071162623528 204.383 > 13 50 Tl 0.95859466822540 0.25974599704235 0.59071162623528 204.383 > 14 51 Tl 0.30115132881695 0.04140533177460 0.59071162623528 204.383 > 15 52 Tl 0.25974599704235 0.30115132881695 0.40928837376472 204.383 > 16 53 Tl 0.04140533177460 0.74025400295765 0.40928837376472 204.383 > 17 54 Tl 0.69884867118305 0.95859466822540 0.40928837376472 204.383 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.8626851 -0.0000012 0.0000000 0.0000012 7.8626851 0.0000000 0.0000000 0.0000000 7.7961744 -------------------------- Born effective charges -------------------------- 1 Ag 1.6301812 0.1108721 -0.0000000 -0.1108721 1.6301812 0.0000000 0.0000000 0.0000000 1.6583145 2 Ag 1.1980347 0.0142871 -0.0000000 -0.0142871 1.1980347 0.0000000 0.0000000 0.0000000 1.2544148 3 Ag 1.1980347 0.0142871 -0.0000000 -0.0142871 1.1980347 0.0000000 0.0000000 0.0000000 1.2544148 4 I -1.8513257 -0.0396196 -0.1616401 -0.0440654 -2.0069245 -0.0214017 -0.0636959 -0.0663541 -1.9811626 5 I -1.9317881 0.0905204 0.0622856 0.0860746 -1.9264620 0.1506853 -0.0256164 0.0883393 -1.9811626 6 I -2.0042614 -0.0442321 0.0993544 -0.0486779 -1.8539887 -0.1292836 0.0893123 -0.0219853 -1.9811626 7 I -1.8513257 -0.0396196 -0.1616401 -0.0440654 -2.0069245 -0.0214017 -0.0636959 -0.0663541 -1.9811626 8 I -1.9317881 0.0905204 0.0622856 0.0860746 -1.9264620 0.1506853 -0.0256164 0.0883393 -1.9811626 9 I -2.0042614 -0.0442321 0.0993544 -0.0486779 -1.8539887 -0.1292836 0.0893123 -0.0219853 -1.9811626 10 I -2.0054692 0.0539661 -0.0000000 -0.0539661 -2.0054692 0.0000000 0.0000000 0.0000000 -1.7693529 11 I -2.0054692 0.0539661 -0.0000000 -0.0539661 -2.0054692 0.0000000 0.0000000 0.0000000 -1.7693529 12 I -2.3696153 0.0072285 -0.0000000 -0.0072285 -2.3696153 0.0000000 0.0000000 0.0000000 -2.0505162 13 Tl 2.1388926 -0.0293586 -0.2475783 0.0599561 2.5041252 -0.0399868 -0.1713372 -0.0016895 2.2181756 14 Tl 2.3995679 -0.2104571 0.0891595 -0.1211423 2.2434499 0.2344025 0.0842054 0.1492272 2.2181756 15 Tl 2.4260662 0.1058436 0.1584187 0.1951583 2.2169517 -0.1944157 0.0871318 -0.1475376 2.2181756 16 Tl 2.1388926 -0.0293586 -0.2475783 0.0599561 2.5041252 -0.0399868 -0.1713372 -0.0016895 2.2181756 17 Tl 2.3995679 -0.2104571 0.0891595 -0.1211423 2.2434499 0.2344025 0.0842054 0.1492272 2.2181756 18 Tl 2.4260662 0.1058436 0.1584187 0.1951583 2.2169517 -0.1944157 0.0871318 -0.1475376 2.2181756 ---------------------------------------------------------------------------- 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: 162/162 Permutation basis: 5481/5481 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 750 Number of blocks in projector: 390 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 110 Use standard eigh solver. Tree of FC basis block matrices: - (750, 721), data: False |-- (110, 104), data: True |-- (288, 280), data: True |-- (352, 337), data: True ----- Solver_atoms: 1 -- 54 / 54 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 400 - Time: 0.273 Solver_block: 200 / 400 - Time: 0.273 Solver_block: 300 / 400 - Time: 0.273 Solver_block: 400 / 400 - Time: 0.275 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.109 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 162/162 Permutation basis: 5481/5481 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 750 Number of blocks in projector: 390 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 110 Use standard eigh solver. Tree of FC basis block matrices: - (750, 721), data: False |-- (110, 104), data: True |-- (288, 280), data: True |-- (352, 337), data: True Max 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 07:47:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:47:30]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3 (148) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.153896892737247 2.975603758397420 6.453161919999992 b -5.153896892737238 2.975603758397420 6.453161919999992 c 0.000000000000005 -5.951207516794848 6.453161919999992 Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 2 Ag 0.84542080406893 0.84542080406893 0.84542080406893 107.868 3 Ag 0.15457919593107 0.15457919593107 0.15457919593107 107.868 4 I 0.91314075443189 0.66269273076249 0.15639363839678 126.904 5 I 0.66269273076249 0.15639363839678 0.91314075443189 126.904 6 I 0.15639363839678 0.91314075443189 0.66269273076249 126.904 7 I 0.08685924556811 0.33730726923752 0.84360636160322 126.904 8 I 0.33730726923751 0.84360636160323 0.08685924556811 126.904 9 I 0.84360636160322 0.08685924556812 0.33730726923751 126.904 10 I 0.70364946155496 0.70364946155495 0.70364946155496 126.904 11 I 0.29635053844505 0.29635053844505 0.29635053844505 126.904 12 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 13 Tl 0.33096562919293 0.54930629446069 0.89186295505223 204.383 14 Tl 0.54930629446069 0.89186295505223 0.33096562919293 204.383 15 Tl 0.89186295505223 0.33096562919293 0.54930629446069 204.383 16 Tl 0.66903437080707 0.45069370553932 0.10813704494777 204.383 17 Tl 0.45069370553931 0.10813704494777 0.66903437080707 204.383 18 Tl 0.10813704494777 0.66903437080708 0.45069370553931 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.307793785474486 0.000000000000000 0.000000000000000 b -5.153896892737243 8.926811275192268 0.000000000000000 c 0.000000000000000 0.000000000000000 19.359485759999998 Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 1 2 Ag 0.66666666666667 0.33333333333333 0.17875413740226 107.868 > 2 3 Ag 0.66666666666667 0.33333333333333 0.48791252926440 107.868 > 3 4 Ag 0.66666666666667 0.33333333333333 0.33333333333333 107.868 > 1 5 Ag 0.33333333333333 0.66666666666667 0.51208747073560 107.868 > 2 6 Ag 0.33333333333333 0.66666666666667 0.82124586259774 107.868 > 3 7 Ag 0.33333333333333 0.66666666666667 0.66666666666667 107.868 > 1 8 Ag 0.00000000000000 0.00000000000000 0.84542080406893 107.868 > 2 9 Ag 0.00000000000000 0.00000000000000 0.15457919593107 107.868 > 3 10 I 0.00239837990150 0.75434873613361 0.91074237453038 126.904 > 10 11 I 0.75195035623210 0.99760162009850 0.91074237453038 126.904 > 11 12 I 0.24565126386639 0.24804964376790 0.91074237453038 126.904 > 12 13 I 0.33093495343183 0.91231793053306 0.75592429213628 126.904 > 13 14 I 0.58138297710123 0.66906504656817 0.75592429213628 126.904 > 14 15 I 0.08768206946694 0.41861702289877 0.75592429213628 126.904 > 15 16 I 0.66666666666667 0.33333333333333 0.03698279488829 126.904 > 16 17 I 0.66666666666667 0.33333333333333 0.62968387177838 126.904 > 17 18 I 0.66666666666667 0.33333333333333 0.83333333333333 126.904 > 18 19 I 0.66906504656817 0.08768206946694 0.24407570786372 126.904 > 10 20 I 0.41861702289877 0.33093495343183 0.24407570786372 126.904 > 11 21 I 0.91231793053306 0.58138297710123 0.24407570786372 126.904 > 12 22 I 0.99760162009850 0.24565126386639 0.08925762546962 126.904 > 13 23 I 0.24804964376790 0.00239837990150 0.08925762546962 126.904 > 14 24 I 0.75434873613361 0.75195035623210 0.08925762546962 126.904 > 15 25 I 0.33333333333333 0.66666666666667 0.37031612822162 126.904 > 16 26 I 0.33333333333333 0.66666666666667 0.96301720511171 126.904 > 17 27 I 0.33333333333333 0.66666666666667 0.16666666666667 126.904 > 18 28 I 0.33573171323484 0.42101540280027 0.57740904119705 126.904 > 10 29 I 0.08528368956544 0.66426828676516 0.57740904119705 126.904 > 11 30 I 0.57898459719973 0.91471631043456 0.57740904119705 126.904 > 12 31 I 0.66426828676516 0.57898459719973 0.42259095880295 126.904 > 13 32 I 0.91471631043456 0.33573171323484 0.42259095880295 126.904 > 14 33 I 0.42101540280027 0.08528368956544 0.42259095880295 126.904 > 15 34 I 0.00000000000000 0.00000000000000 0.70364946155495 126.904 > 16 35 I 0.00000000000000 0.00000000000000 0.29635053844504 126.904 > 17 36 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 > 18 37 Tl 0.40692066962431 0.03218200451638 0.92404495956861 204.383 > 37 38 Tl 0.62526133489207 0.59307933037569 0.92404495956861 204.383 > 38 39 Tl 0.96781799548362 0.37473866510793 0.92404495956861 204.383 > 39 40 Tl 0.92641266370902 0.63448466215028 0.74262170709805 204.383 > 40 41 Tl 0.70807199844126 0.07358733629098 0.74262170709805 204.383 > 41 42 Tl 0.36551533784972 0.29192800155874 0.74262170709805 204.383 > 42 43 Tl 0.07358733629098 0.36551533784972 0.25737829290195 204.383 > 37 44 Tl 0.29192800155874 0.92641266370902 0.25737829290195 204.383 > 38 45 Tl 0.63448466215028 0.70807199844126 0.25737829290195 204.383 > 39 46 Tl 0.59307933037569 0.96781799548362 0.07595504043139 204.383 > 40 47 Tl 0.37473866510793 0.40692066962431 0.07595504043139 204.383 > 41 48 Tl 0.03218200451638 0.62526133489207 0.07595504043139 204.383 > 42 49 Tl 0.74025400295765 0.69884867118305 0.59071162623528 204.383 > 37 50 Tl 0.95859466822540 0.25974599704235 0.59071162623528 204.383 > 38 51 Tl 0.30115132881695 0.04140533177460 0.59071162623528 204.383 > 39 52 Tl 0.25974599704235 0.30115132881695 0.40928837376472 204.383 > 40 53 Tl 0.04140533177460 0.74025400295765 0.40928837376472 204.383 > 41 54 Tl 0.69884867118305 0.95859466822540 0.40928837376472 204.383 > 42 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.8626851 -0.0000012 0.0000000 0.0000012 7.8626851 0.0000000 0.0000000 0.0000000 7.7961744 -------------------------- Born effective charges -------------------------- 1 Ag 1.6301812 0.1108721 -0.0000000 -0.1108721 1.6301812 0.0000000 0.0000000 0.0000000 1.6583145 2 Ag 1.1980347 0.0142871 -0.0000000 -0.0142871 1.1980347 0.0000000 0.0000000 0.0000000 1.2544148 3 Ag 1.1980347 0.0142871 -0.0000000 -0.0142871 1.1980347 0.0000000 0.0000000 0.0000000 1.2544148 4 I -1.8513257 -0.0396196 -0.1616401 -0.0440654 -2.0069245 -0.0214017 -0.0636959 -0.0663541 -1.9811626 5 I -1.9317881 0.0905204 0.0622856 0.0860746 -1.9264620 0.1506853 -0.0256164 0.0883393 -1.9811626 6 I -2.0042614 -0.0442321 0.0993544 -0.0486779 -1.8539887 -0.1292836 0.0893123 -0.0219853 -1.9811626 7 I -1.8513257 -0.0396196 -0.1616401 -0.0440654 -2.0069245 -0.0214017 -0.0636959 -0.0663541 -1.9811626 8 I -1.9317881 0.0905204 0.0622856 0.0860746 -1.9264620 0.1506853 -0.0256164 0.0883393 -1.9811626 9 I -2.0042614 -0.0442321 0.0993544 -0.0486779 -1.8539887 -0.1292836 0.0893123 -0.0219853 -1.9811626 10 I -2.0054692 0.0539661 -0.0000000 -0.0539661 -2.0054692 0.0000000 0.0000000 0.0000000 -1.7693529 11 I -2.0054692 0.0539661 -0.0000000 -0.0539661 -2.0054692 0.0000000 0.0000000 0.0000000 -1.7693529 12 I -2.3696153 0.0072285 -0.0000000 -0.0072285 -2.3696153 0.0000000 0.0000000 0.0000000 -2.0505162 13 Tl 2.1388926 -0.0293586 -0.2475783 0.0599561 2.5041252 -0.0399868 -0.1713372 -0.0016895 2.2181756 14 Tl 2.3995679 -0.2104571 0.0891595 -0.1211423 2.2434499 0.2344025 0.0842054 0.1492272 2.2181756 15 Tl 2.4260662 0.1058436 0.1584187 0.1951583 2.2169517 -0.1944157 0.0871318 -0.1475376 2.2181756 16 Tl 2.1388926 -0.0293586 -0.2475783 0.0599561 2.5041252 -0.0399868 -0.1713372 -0.0016895 2.2181756 17 Tl 2.3995679 -0.2104571 0.0891595 -0.1211423 2.2434499 0.2344025 0.0842054 0.1492272 2.2181756 18 Tl 2.4260662 0.1058436 0.1584187 0.1951583 2.2169517 -0.1944157 0.0871318 -0.1475376 2.2181756 ---------------------------------------------------------------------------- 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[ 2, 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[ 10, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 16, 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[ 18, 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[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:47:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:47:37]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3 (148) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.153896892737247 2.975603758397420 6.453161919999992 b -5.153896892737238 2.975603758397420 6.453161919999992 c 0.000000000000005 -5.951207516794848 6.453161919999992 Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 2 Ag 0.84542080406893 0.84542080406893 0.84542080406893 107.868 3 Ag 0.15457919593107 0.15457919593107 0.15457919593107 107.868 4 I 0.91314075443189 0.66269273076249 0.15639363839678 126.904 5 I 0.66269273076249 0.15639363839678 0.91314075443189 126.904 6 I 0.15639363839678 0.91314075443189 0.66269273076249 126.904 7 I 0.08685924556811 0.33730726923752 0.84360636160322 126.904 8 I 0.33730726923751 0.84360636160323 0.08685924556811 126.904 9 I 0.84360636160322 0.08685924556812 0.33730726923751 126.904 10 I 0.70364946155496 0.70364946155495 0.70364946155496 126.904 11 I 0.29635053844505 0.29635053844505 0.29635053844505 126.904 12 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 13 Tl 0.33096562919293 0.54930629446069 0.89186295505223 204.383 14 Tl 0.54930629446069 0.89186295505223 0.33096562919293 204.383 15 Tl 0.89186295505223 0.33096562919293 0.54930629446069 204.383 16 Tl 0.66903437080707 0.45069370553932 0.10813704494777 204.383 17 Tl 0.45069370553931 0.10813704494777 0.66903437080707 204.383 18 Tl 0.10813704494777 0.66903437080708 0.45069370553931 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.307793785474486 0.000000000000000 0.000000000000000 b -5.153896892737243 8.926811275192268 0.000000000000000 c 0.000000000000000 0.000000000000000 19.359485759999998 Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 1 2 Ag 0.66666666666667 0.33333333333333 0.17875413740226 107.868 > 2 3 Ag 0.66666666666667 0.33333333333333 0.48791252926440 107.868 > 3 4 Ag 0.66666666666667 0.33333333333333 0.33333333333333 107.868 > 1 5 Ag 0.33333333333333 0.66666666666667 0.51208747073560 107.868 > 2 6 Ag 0.33333333333333 0.66666666666667 0.82124586259774 107.868 > 3 7 Ag 0.33333333333333 0.66666666666667 0.66666666666667 107.868 > 1 8 Ag 0.00000000000000 0.00000000000000 0.84542080406893 107.868 > 2 9 Ag 0.00000000000000 0.00000000000000 0.15457919593107 107.868 > 3 10 I 0.00239837990150 0.75434873613361 0.91074237453038 126.904 > 10 11 I 0.75195035623210 0.99760162009850 0.91074237453038 126.904 > 11 12 I 0.24565126386639 0.24804964376790 0.91074237453038 126.904 > 12 13 I 0.33093495343183 0.91231793053306 0.75592429213628 126.904 > 13 14 I 0.58138297710123 0.66906504656817 0.75592429213628 126.904 > 14 15 I 0.08768206946694 0.41861702289877 0.75592429213628 126.904 > 15 16 I 0.66666666666667 0.33333333333333 0.03698279488829 126.904 > 16 17 I 0.66666666666667 0.33333333333333 0.62968387177838 126.904 > 17 18 I 0.66666666666667 0.33333333333333 0.83333333333333 126.904 > 18 19 I 0.66906504656817 0.08768206946694 0.24407570786372 126.904 > 10 20 I 0.41861702289877 0.33093495343183 0.24407570786372 126.904 > 11 21 I 0.91231793053306 0.58138297710123 0.24407570786372 126.904 > 12 22 I 0.99760162009850 0.24565126386639 0.08925762546962 126.904 > 13 23 I 0.24804964376790 0.00239837990150 0.08925762546962 126.904 > 14 24 I 0.75434873613361 0.75195035623210 0.08925762546962 126.904 > 15 25 I 0.33333333333333 0.66666666666667 0.37031612822162 126.904 > 16 26 I 0.33333333333333 0.66666666666667 0.96301720511171 126.904 > 17 27 I 0.33333333333333 0.66666666666667 0.16666666666667 126.904 > 18 28 I 0.33573171323484 0.42101540280027 0.57740904119705 126.904 > 10 29 I 0.08528368956544 0.66426828676516 0.57740904119705 126.904 > 11 30 I 0.57898459719973 0.91471631043456 0.57740904119705 126.904 > 12 31 I 0.66426828676516 0.57898459719973 0.42259095880295 126.904 > 13 32 I 0.91471631043456 0.33573171323484 0.42259095880295 126.904 > 14 33 I 0.42101540280027 0.08528368956544 0.42259095880295 126.904 > 15 34 I 0.00000000000000 0.00000000000000 0.70364946155495 126.904 > 16 35 I 0.00000000000000 0.00000000000000 0.29635053844504 126.904 > 17 36 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 > 18 37 Tl 0.40692066962431 0.03218200451638 0.92404495956861 204.383 > 37 38 Tl 0.62526133489207 0.59307933037569 0.92404495956861 204.383 > 38 39 Tl 0.96781799548362 0.37473866510793 0.92404495956861 204.383 > 39 40 Tl 0.92641266370902 0.63448466215028 0.74262170709805 204.383 > 40 41 Tl 0.70807199844126 0.07358733629098 0.74262170709805 204.383 > 41 42 Tl 0.36551533784972 0.29192800155874 0.74262170709805 204.383 > 42 43 Tl 0.07358733629098 0.36551533784972 0.25737829290195 204.383 > 37 44 Tl 0.29192800155874 0.92641266370902 0.25737829290195 204.383 > 38 45 Tl 0.63448466215028 0.70807199844126 0.25737829290195 204.383 > 39 46 Tl 0.59307933037569 0.96781799548362 0.07595504043139 204.383 > 40 47 Tl 0.37473866510793 0.40692066962431 0.07595504043139 204.383 > 41 48 Tl 0.03218200451638 0.62526133489207 0.07595504043139 204.383 > 42 49 Tl 0.74025400295765 0.69884867118305 0.59071162623528 204.383 > 37 50 Tl 0.95859466822540 0.25974599704235 0.59071162623528 204.383 > 38 51 Tl 0.30115132881695 0.04140533177460 0.59071162623528 204.383 > 39 52 Tl 0.25974599704235 0.30115132881695 0.40928837376472 204.383 > 40 53 Tl 0.04140533177460 0.74025400295765 0.40928837376472 204.383 > 41 54 Tl 0.69884867118305 0.95859466822540 0.40928837376472 204.383 > 42 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.8626851 -0.0000012 0.0000000 0.0000012 7.8626851 0.0000000 0.0000000 0.0000000 7.7961744 -------------------------- Born effective charges -------------------------- 1 Ag 1.6301812 0.1108721 -0.0000000 -0.1108721 1.6301812 0.0000000 0.0000000 0.0000000 1.6583145 2 Ag 1.1980347 0.0142871 -0.0000000 -0.0142871 1.1980347 0.0000000 0.0000000 0.0000000 1.2544148 3 Ag 1.1980347 0.0142871 -0.0000000 -0.0142871 1.1980347 0.0000000 0.0000000 0.0000000 1.2544148 4 I -1.8513257 -0.0396196 -0.1616401 -0.0440654 -2.0069245 -0.0214017 -0.0636959 -0.0663541 -1.9811626 5 I -1.9317881 0.0905204 0.0622856 0.0860746 -1.9264620 0.1506853 -0.0256164 0.0883393 -1.9811626 6 I -2.0042614 -0.0442321 0.0993544 -0.0486779 -1.8539887 -0.1292836 0.0893123 -0.0219853 -1.9811626 7 I -1.8513257 -0.0396196 -0.1616401 -0.0440654 -2.0069245 -0.0214017 -0.0636959 -0.0663541 -1.9811626 8 I -1.9317881 0.0905204 0.0622856 0.0860746 -1.9264620 0.1506853 -0.0256164 0.0883393 -1.9811626 9 I -2.0042614 -0.0442321 0.0993544 -0.0486779 -1.8539887 -0.1292836 0.0893123 -0.0219853 -1.9811626 10 I -2.0054692 0.0539661 -0.0000000 -0.0539661 -2.0054692 0.0000000 0.0000000 0.0000000 -1.7693529 11 I -2.0054692 0.0539661 -0.0000000 -0.0539661 -2.0054692 0.0000000 0.0000000 0.0000000 -1.7693529 12 I -2.3696153 0.0072285 -0.0000000 -0.0072285 -2.3696153 0.0000000 0.0000000 0.0000000 -2.0505162 13 Tl 2.1388926 -0.0293586 -0.2475783 0.0599561 2.5041252 -0.0399868 -0.1713372 -0.0016895 2.2181756 14 Tl 2.3995679 -0.2104571 0.0891595 -0.1211423 2.2434499 0.2344025 0.0842054 0.1492272 2.2181756 15 Tl 2.4260662 0.1058436 0.1584187 0.1951583 2.2169517 -0.1944157 0.0871318 -0.1475376 2.2181756 16 Tl 2.1388926 -0.0293586 -0.2475783 0.0599561 2.5041252 -0.0399868 -0.1713372 -0.0016895 2.2181756 17 Tl 2.3995679 -0.2104571 0.0891595 -0.1211423 2.2434499 0.2344025 0.0842054 0.1492272 2.2181756 18 Tl 2.4260662 0.1058436 0.1584187 0.1951583 2.2169517 -0.1944157 0.0871318 -0.1475376 2.2181756 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 6 ] 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: 0.49, Number of G-points: 295, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.753 ( 0.000 0.000 0.000) 0.000 0.753 ( 0.000 0.000 0.000) 0.000 0.772 ( 0.000 0.000 0.000) 0.000 0.796 ( 0.000 0.000 0.000) 0.000 0.796 ( 0.000 0.000 0.000) 0.000 0.874 ( 0.000 0.000 0.000) 0.000 0.874 ( 0.000 0.000 0.000) 0.000 0.884 ( 0.000 0.000 0.000) 0.000 0.892 ( 0.000 0.000 0.000) 0.000 0.892 ( 0.000 0.000 0.000) 0.000 0.985 ( 0.000 0.000 0.000) 0.000 1.012 ( 0.000 0.000 0.000) 0.000 1.012 ( 0.000 0.000 0.000) 0.000 1.075 ( 0.000 0.000 0.000) 0.000 1.161 ( 0.000 0.000 0.000) 0.000 1.161 ( 0.000 0.000 0.000) 0.000 1.225 ( 0.000 0.000 0.000) 0.000 1.251 ( 0.000 0.000 0.000) 0.000 1.274 ( 0.000 0.000 0.000) 0.000 1.274 ( 0.000 0.000 0.000) 0.000 1.315 ( 0.000 0.000 0.000) 0.000 1.315 ( 0.000 0.000 0.000) 0.000 1.466 ( 0.000 0.000 0.000) 0.000 1.500 ( 0.000 0.000 0.000) 0.000 1.629 ( 0.000 0.000 0.000) 0.000 1.629 ( 0.000 0.000 0.000) 0.000 1.675 ( 0.000 0.000 0.000) 0.000 1.675 ( 0.000 0.000 0.000) 0.000 1.790 ( 0.000 0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 1.892 ( 0.000 0.000 0.000) 0.000 1.892 ( 0.000 0.000 0.000) 0.000 1.930 ( 0.000 0.000 0.000) 0.000 1.930 ( 0.000 0.000 0.000) 0.000 1.992 ( 0.000 0.000 0.000) 0.000 2.055 ( 0.000 0.000 0.000) 0.000 2.055 ( 0.000 0.000 0.000) 0.000 2.175 ( 0.000 0.000 0.000) 0.000 2.175 ( 0.000 0.000 0.000) 0.000 2.258 ( 0.000 0.000 0.000) 0.000 2.370 ( 0.000 0.000 0.000) 0.000 2.370 ( 0.000 0.000 0.000) 0.000 2.417 ( 0.000 0.000 0.000) 0.000 3.085 ( 0.000 0.000 0.000) 0.000 3.085 ( 0.000 0.000 0.000) 0.000 3.095 ( 0.000 0.000 0.000) 0.000 3.095 ( 0.000 0.000 0.000) 0.000 3.162 ( 0.000 0.000 0.000) 0.000 3.281 ( 0.000 0.000 0.000) 0.000 4.061 ( 0.000 0.000 0.000) 0.000 4.112 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.218 ( 8.928 1.773 5.688) 10.734 0.241 ( 8.222 3.652 7.460) 11.688 0.370 ( 10.781 8.886 10.896) 17.717 0.714 ( -2.551 -1.095 -1.356) 3.090 0.752 ( -1.256 -0.212 0.484) 1.363 0.762 ( -1.170 -0.944 0.494) 1.582 0.792 ( 0.197 -1.691 -0.556) 1.791 0.815 ( -1.112 1.171 -0.154) 1.623 0.843 ( -0.888 -1.015 -1.663) 2.141 0.865 ( -1.529 -0.596 0.049) 1.642 0.886 ( 0.967 -0.642 0.662) 1.336 0.893 ( 0.982 0.696 -1.031) 1.585 0.933 ( 1.538 1.142 0.846) 2.095 0.987 ( 0.640 -0.278 -2.146) 2.257 1.001 ( -0.745 0.519 -0.707) 1.151 1.010 ( 0.309 0.610 0.195) 0.711 1.084 ( 0.173 -0.210 0.578) 0.638 1.162 ( 0.411 -0.203 -0.889) 1.000 1.174 ( 0.640 0.640 -3.197) 3.322 1.199 ( -1.866 -0.604 -0.367) 1.995 1.235 ( -0.720 -0.573 -1.465) 1.730 1.274 ( 1.510 -0.474 -2.814) 3.228 1.290 ( 1.085 1.299 -1.819) 2.485 1.322 ( 0.135 -1.404 3.118) 3.422 1.373 ( -0.182 1.203 -1.171) 1.688 1.490 ( -1.187 -0.951 2.769) 3.159 1.501 ( -0.621 -0.412 1.282) 1.483 1.614 ( -0.783 -1.652 -0.773) 1.985 1.666 ( -0.368 0.620 -0.942) 1.186 1.672 ( -0.399 0.547 -0.986) 1.196 1.761 ( -0.942 -0.981 -0.419) 1.423 1.798 ( -4.421 -3.001 0.425) 5.360 1.856 ( -1.096 -2.456 -1.731) 3.198 1.877 ( 0.203 1.395 -3.719) 3.977 1.907 ( -0.312 2.971 -0.464) 3.023 1.960 ( 2.047 -0.090 0.153) 2.054 1.998 ( 2.224 2.355 -0.044) 3.239 2.062 ( 2.036 -0.103 0.220) 2.051 2.090 ( 2.406 0.991 1.923) 3.236 2.168 ( -0.363 -0.564 -0.106) 0.679 2.195 ( 1.270 1.345 0.659) 1.963 2.257 ( 0.333 0.032 -1.066) 1.117 2.335 ( -2.750 -0.989 0.078) 2.924 2.360 ( -0.135 -0.928 1.391) 1.677 2.427 ( 0.490 0.503 -0.366) 0.792 2.509 ( -3.322 -1.536 3.909) 5.355 3.083 ( -0.246 -0.086 -0.036) 0.263 3.092 ( -0.045 -0.518 0.024) 0.521 3.098 ( 0.090 0.286 0.030) 0.301 3.168 ( 0.399 0.226 0.140) 0.479 3.228 ( 1.506 1.108 -4.904) 5.248 3.275 ( -0.312 -0.165 -0.634) 0.726 4.063 ( -0.049 -0.027 0.576) 0.579 4.123 ( -0.766 -0.529 1.657) 1.901 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( 7.298 1.310 5.182) 9.046 0.452 ( 7.052 3.088 4.708) 9.024 0.650 ( 2.262 3.340 8.305) 9.233 0.653 ( -2.054 -0.754 -2.430) 3.269 0.725 ( -1.624 -0.474 -0.218) 1.706 0.743 ( -1.724 -1.686 -0.061) 2.412 0.756 ( -1.805 -0.674 1.241) 2.292 0.791 ( 1.652 0.450 -1.170) 2.073 0.820 ( -0.600 -0.453 0.281) 0.803 0.841 ( -0.402 0.341 -0.391) 0.657 0.894 ( -0.329 -0.003 0.066) 0.336 0.928 ( 3.463 2.039 -0.882) 4.115 0.971 ( 0.447 0.995 0.204) 1.109 0.978 ( 1.400 -0.985 0.287) 1.736 0.999 ( -0.331 1.473 0.011) 1.509 1.029 ( 0.625 1.375 -0.707) 1.668 1.076 ( -0.204 0.090 -2.159) 2.171 1.134 ( 0.470 -1.784 -3.826) 4.248 1.170 ( -0.110 -1.559 1.220) 1.983 1.183 ( 0.147 2.037 -0.335) 2.070 1.209 ( -1.056 -0.343 0.511) 1.222 1.252 ( 0.961 -0.697 -4.895) 5.037 1.273 ( -1.730 -1.127 -2.880) 3.544 1.343 ( 0.839 -1.220 1.825) 2.350 1.390 ( 0.209 1.442 1.345) 1.983 1.477 ( -1.133 -0.616 0.601) 1.422 1.487 ( -1.513 -1.148 1.337) 2.323 1.574 ( -1.080 -1.559 -0.048) 1.897 1.649 ( -1.047 1.613 -2.997) 3.561 1.658 ( -0.415 0.158 -0.821) 0.933 1.708 ( -3.302 -3.431 1.661) 5.043 1.752 ( -1.332 2.173 0.603) 2.619 1.800 ( 0.431 -4.044 -1.977) 4.521 1.860 ( -0.847 0.348 -0.552) 1.069 1.924 ( -0.245 2.505 -0.748) 2.626 1.985 ( 1.176 -0.561 0.243) 1.326 2.061 ( 1.678 3.179 1.045) 3.743 2.106 ( 3.690 -0.615 -0.724) 3.811 2.151 ( 1.579 1.059 0.866) 2.089 2.154 ( -0.440 -1.217 0.586) 1.421 2.237 ( -0.323 1.217 0.937) 1.569 2.248 ( 0.035 -0.460 -0.990) 1.092 2.291 ( -0.718 0.447 0.272) 0.889 2.362 ( 0.448 -1.084 0.927) 1.495 2.429 ( -0.217 0.289 -0.503) 0.620 2.459 ( -3.196 -1.333 0.293) 3.475 3.073 ( -0.527 -0.142 -0.138) 0.563 3.090 ( 0.273 -0.469 0.131) 0.558 3.104 ( 0.174 0.330 0.120) 0.391 3.176 ( 0.229 0.168 -0.161) 0.327 3.223 ( 0.489 0.507 -1.120) 1.323 3.259 ( -0.538 -0.287 -0.931) 1.113 4.067 ( -0.060 -0.031 0.651) 0.654 4.120 ( -0.167 -0.187 0.104) 0.271 ======================= Grid point 3 (4/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 0.000 0.000 0.000) 0.000 0.578 ( -0.000 -0.000 -0.000) 0.000 0.588 ( 0.000 0.000 0.000) 0.000 0.638 ( 0.000 -0.000 -0.000) 0.000 0.707 ( 0.000 0.000 -0.000) 0.000 0.721 ( 0.000 -0.000 0.000) 0.000 0.740 ( 0.000 0.000 0.000) 0.000 0.794 ( 0.000 -0.000 0.000) 0.000 0.838 ( 0.000 0.000 0.000) 0.000 0.857 ( 0.000 -0.000 0.000) 0.000 0.891 ( 0.000 0.000 0.000) 0.000 0.963 ( 0.000 0.000 0.000) 0.000 0.993 ( 0.000 -0.000 -0.000) 0.000 1.000 ( 0.000 0.000 0.000) 0.000 1.015 ( 0.000 0.000 0.000) 0.000 1.056 ( -0.000 0.000 0.000) 0.000 1.079 ( 0.000 -0.000 0.000) 0.000 1.102 ( 0.000 0.000 0.000) 0.000 1.167 ( 0.000 0.000 -0.000) 0.000 1.181 ( 0.000 0.000 0.000) 0.000 1.199 ( 0.000 0.000 0.000) 0.000 1.212 ( 0.000 0.000 -0.000) 0.000 1.227 ( 0.000 0.000 0.000) 0.000 1.351 ( 0.000 0.000 0.000) 0.000 1.404 ( 0.000 -0.000 -0.000) 0.000 1.468 ( 0.000 0.000 0.000) 0.000 1.475 ( 0.000 0.000 0.000) 0.000 1.555 ( 0.000 0.000 -0.000) 0.000 1.634 ( 0.000 0.000 0.000) 0.000 1.646 ( 0.000 -0.000 0.000) 0.000 1.675 ( 0.000 0.000 0.000) 0.000 1.750 ( 0.000 -0.000 -0.000) 0.000 1.778 ( -0.000 0.000 0.000) 0.000 1.852 ( 0.000 0.000 0.000) 0.000 1.931 ( 0.000 0.000 0.000) 0.000 1.992 ( 0.000 0.000 0.000) 0.000 2.113 ( 0.000 0.000 0.000) 0.000 2.124 ( 0.000 -0.000 0.000) 0.000 2.151 ( -0.000 0.000 -0.000) 0.000 2.170 ( 0.000 -0.000 0.000) 0.000 2.210 ( 0.000 0.000 0.000) 0.000 2.249 ( 0.000 0.000 0.000) 0.000 2.317 ( 0.000 0.000 0.000) 0.000 2.370 ( 0.000 -0.000 0.000) 0.000 2.410 ( -0.000 0.000 0.000) 0.000 2.424 ( 0.000 -0.000 0.000) 0.000 3.067 ( 0.000 0.000 0.000) 0.000 3.091 ( 0.000 0.000 0.000) 0.000 3.108 ( 0.000 -0.000 0.000) 0.000 3.176 ( 0.000 0.000 0.000) 0.000 3.232 ( 0.000 0.000 -0.000) 0.000 3.243 ( 0.000 0.000 0.000) 0.000 4.070 ( 0.000 0.000 0.000) 0.000 4.118 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 8 (5/40) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.212 ( -3.336 6.277 5.254) 8.840 0.319 ( 0.118 8.059 8.179) 11.483 0.521 ( 1.339 8.917 18.103) 20.225 0.714 ( 0.859 -2.127 -2.299) 3.248 0.738 ( 0.100 -1.289 -0.059) 1.295 0.755 ( -0.700 -1.659 0.935) 2.029 0.779 ( -1.360 -1.842 -0.999) 2.498 0.824 ( 0.786 0.580 -0.409) 1.060 0.842 ( 0.687 -0.873 -0.952) 1.463 0.873 ( 0.152 -0.659 0.184) 0.701 0.887 ( -0.312 1.059 0.930) 1.444 0.892 ( -2.017 0.386 -1.842) 2.759 0.923 ( 1.391 0.993 0.528) 1.789 0.974 ( -0.076 0.432 -1.398) 1.465 1.001 ( 0.311 1.712 -0.781) 1.907 1.009 ( 0.744 0.285 -0.550) 0.968 1.087 ( 0.088 0.481 -1.506) 1.583 1.125 ( -1.025 -1.004 -2.841) 3.183 1.150 ( 0.265 0.134 -2.807) 2.823 1.202 ( -1.274 -0.777 -3.885) 4.162 1.217 ( 0.981 -0.179 -0.978) 1.397 1.232 ( 0.053 0.298 -0.579) 0.653 1.286 ( -0.768 0.003 0.363) 0.850 1.340 ( -0.481 -1.159 0.636) 1.407 1.386 ( 0.775 2.147 1.949) 3.001 1.509 ( -0.464 -0.991 1.270) 1.677 1.528 ( 0.062 -2.055 2.814) 3.485 1.622 ( -0.613 -1.062 -1.908) 2.268 1.638 ( 1.149 -0.624 0.268) 1.334 1.670 ( 0.496 0.605 -1.309) 1.525 1.731 ( -1.815 -1.853 -1.617) 3.057 1.792 ( -0.806 -3.732 -0.679) 3.878 1.851 ( 0.132 -0.155 -2.067) 2.077 1.867 ( 1.248 -1.054 -1.019) 1.925 1.892 ( 2.129 1.041 -1.528) 2.819 1.964 ( -0.696 2.700 0.138) 2.792 1.999 ( 0.820 2.978 1.184) 3.308 2.063 ( -1.628 1.127 -0.106) 1.983 2.099 ( 0.075 2.083 1.587) 2.620 2.176 ( -0.281 0.655 -0.796) 1.069 2.186 ( 0.536 0.550 0.891) 1.176 2.240 ( -0.171 0.036 -2.206) 2.213 2.336 ( 1.177 -2.257 -0.198) 2.553 2.366 ( -1.547 -1.030 0.926) 2.077 2.419 ( 0.212 1.437 -1.543) 2.119 2.553 ( 0.450 -5.611 4.015) 6.914 3.083 ( -0.156 -0.249 -0.058) 0.299 3.092 ( 0.112 -0.338 0.064) 0.362 3.098 ( -0.305 0.160 0.029) 0.346 3.162 ( 0.115 1.357 -1.826) 2.278 3.194 ( 0.253 3.137 -2.127) 3.799 3.268 ( 0.010 -0.294 -1.101) 1.139 4.071 ( 0.003 -0.310 1.303) 1.339 4.134 ( -0.086 -1.453 0.570) 1.563 ======================= Grid point 9 (6/40) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.341 ( 5.844 3.952 4.197) 8.209 0.471 ( 2.389 4.889 6.609) 8.561 0.657 ( -1.353 -2.118 -1.612) 2.986 0.712 ( -0.809 -0.896 0.190) 1.222 0.732 ( -0.622 -2.047 -1.835) 2.818 0.743 ( 0.197 -1.905 0.021) 1.915 0.771 ( -1.323 1.583 5.347) 5.732 0.810 ( -0.710 1.106 3.629) 3.860 0.829 ( 1.554 -0.045 2.659) 3.080 0.857 ( -0.567 1.477 -0.324) 1.615 0.885 ( 0.599 -0.186 -0.506) 0.805 0.912 ( -0.059 3.211 -0.689) 3.284 0.958 ( 1.202 0.081 1.621) 2.020 0.980 ( 0.453 1.542 0.200) 1.620 1.011 ( 1.062 1.068 -1.102) 1.866 1.034 ( 0.516 2.489 -1.777) 3.101 1.067 ( -0.038 0.990 -2.466) 2.657 1.077 ( -0.635 -0.701 -2.557) 2.726 1.134 ( 1.887 -0.934 -3.044) 3.701 1.168 ( 0.354 -0.681 -0.581) 0.963 1.215 ( -0.921 0.148 -1.081) 1.428 1.230 ( 0.401 1.401 -0.652) 1.596 1.272 ( -1.048 -1.811 0.621) 2.182 1.336 ( 0.256 -1.384 1.508) 2.062 1.415 ( -0.481 1.394 0.010) 1.475 1.495 ( -0.554 -1.530 1.157) 1.996 1.514 ( -1.689 -1.422 1.475) 2.655 1.595 ( -1.775 0.614 -0.066) 1.879 1.635 ( 0.148 -2.400 -2.464) 3.443 1.653 ( -1.142 0.714 -1.709) 2.176 1.700 ( 1.933 -2.988 -0.286) 3.570 1.730 ( -1.149 -3.671 1.158) 4.017 1.810 ( -2.133 -0.240 -1.719) 2.750 1.864 ( -0.054 0.051 -1.185) 1.188 1.916 ( 1.126 -0.646 -0.285) 1.329 1.994 ( 0.069 3.292 -0.075) 3.294 2.051 ( 1.857 -0.485 0.652) 2.027 2.073 ( 1.241 3.134 0.408) 3.395 2.139 ( 1.065 2.138 -0.134) 2.393 2.167 ( -0.221 0.287 -0.178) 0.404 2.211 ( 1.292 -0.458 -2.747) 3.070 2.241 ( 2.101 0.754 1.059) 2.471 2.321 ( -2.787 -0.949 0.178) 2.949 2.339 ( 1.172 -1.327 0.310) 1.797 2.419 ( -0.262 0.692 -1.603) 1.765 2.512 ( -2.747 -3.273 2.080) 4.752 3.077 ( -0.325 -0.668 -0.317) 0.807 3.081 ( -0.142 -0.076 -0.007) 0.162 3.106 ( 0.435 0.293 0.222) 0.569 3.165 ( 0.579 0.558 -1.392) 1.607 3.215 ( 0.606 1.349 -0.277) 1.505 3.253 ( -0.198 -0.278 -1.101) 1.153 4.075 ( -0.263 -0.502 0.958) 1.113 4.123 ( -0.305 -0.210 0.028) 0.372 ======================= Grid point 10 (7/40) ======================= q-point: ( 0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 6.122 1.880 3.166) 7.143 0.571 ( -0.368 -0.542 -0.497) 0.823 0.606 ( -0.697 1.687 0.847) 2.012 0.656 ( -3.465 -2.516 -2.677) 5.050 0.689 ( 0.534 -0.918 -2.054) 2.313 0.714 ( -1.175 -1.328 1.180) 2.130 0.753 ( -0.732 0.262 0.379) 0.865 0.802 ( -0.325 -0.381 -0.474) 0.690 0.836 ( -0.736 -0.220 -1.398) 1.595 0.875 ( 0.480 -0.588 -1.216) 1.434 0.891 ( -1.633 2.393 -0.122) 2.900 0.962 ( 0.631 -0.307 1.330) 1.504 0.976 ( -0.137 -1.376 -0.027) 1.383 1.008 ( 0.113 1.331 -0.228) 1.355 1.033 ( -0.362 0.359 0.170) 0.537 1.045 ( 1.385 1.236 1.293) 2.262 1.099 ( 2.600 3.858 0.066) 4.653 1.112 ( 0.918 3.129 3.668) 4.908 1.140 ( 1.708 -1.401 -1.532) 2.688 1.170 ( 0.467 -0.444 0.033) 0.646 1.184 ( -1.021 0.071 -1.146) 1.537 1.220 ( -1.757 -1.316 1.280) 2.541 1.263 ( 0.402 1.506 1.957) 2.502 1.347 ( 0.592 -0.315 0.886) 1.112 1.401 ( -0.479 -0.210 -1.278) 1.381 1.473 ( -1.269 -1.047 -0.495) 1.718 1.490 ( -1.489 -0.251 0.996) 1.809 1.574 ( -0.927 0.253 0.062) 0.963 1.584 ( 1.043 -2.420 -2.247) 3.463 1.654 ( 1.076 1.056 -0.801) 1.707 1.678 ( -1.199 -2.128 0.289) 2.460 1.710 ( 0.247 -2.266 0.080) 2.281 1.800 ( 1.048 1.269 0.460) 1.709 1.844 ( -0.312 -0.600 -1.093) 1.285 1.917 ( 0.283 -1.754 0.722) 1.918 2.014 ( -0.652 2.141 -0.034) 2.239 2.092 ( 2.686 0.698 -0.140) 2.779 2.099 ( -0.195 -1.002 -1.304) 1.656 2.159 ( -0.057 2.791 -0.543) 2.844 2.186 ( 1.388 0.386 0.986) 1.745 2.210 ( 0.923 0.029 -1.287) 1.584 2.251 ( -2.106 -0.175 -1.537) 2.614 2.309 ( 1.974 -0.150 0.378) 2.016 2.355 ( -0.207 0.322 0.985) 1.057 2.393 ( -0.129 -1.412 -1.145) 1.823 2.461 ( -2.248 -1.107 1.309) 2.827 3.064 ( -0.107 -0.262 -0.348) 0.448 3.083 ( 0.440 -0.535 0.181) 0.716 3.115 ( -0.101 0.693 -0.005) 0.701 3.167 ( 0.625 -0.022 -0.774) 0.995 3.230 ( 0.202 0.188 -0.163) 0.321 3.243 ( 0.102 0.186 0.076) 0.225 4.071 ( -0.260 -0.334 0.013) 0.423 4.122 ( -0.172 0.161 0.308) 0.388 ======================= Grid point 11 (8/40) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( -5.854 -2.484 -3.510) 7.264 0.495 ( -7.157 -1.433 -5.239) 8.985 0.609 ( 2.270 0.289 0.535) 2.350 0.674 ( 0.500 1.416 1.923) 2.439 0.705 ( 1.891 -0.190 -0.155) 1.907 0.708 ( 1.498 0.455 0.914) 1.813 0.749 ( -0.226 1.318 -1.008) 1.675 0.799 ( -0.176 -0.419 -1.588) 1.651 0.819 ( 0.607 0.760 -0.775) 1.243 0.854 ( -1.571 -1.178 0.377) 1.999 0.886 ( -0.325 -0.113 0.667) 0.750 0.949 ( -0.731 -1.253 -0.477) 1.527 0.965 ( -0.094 -0.610 0.261) 0.671 1.017 ( -1.509 1.898 0.772) 2.545 1.028 ( -1.280 -2.389 1.753) 3.228 1.036 ( -3.993 0.260 -0.667) 4.057 1.094 ( -0.016 0.297 1.810) 1.834 1.138 ( 0.940 0.662 -1.870) 2.195 1.164 ( 1.290 0.556 -0.629) 1.540 1.181 ( 1.239 0.141 -0.487) 1.339 1.197 ( 0.369 1.488 2.408) 2.855 1.269 ( 2.038 -1.052 3.582) 4.253 1.302 ( 0.384 0.973 2.089) 2.336 1.332 ( -1.007 -2.360 -2.050) 3.285 1.394 ( -0.666 2.056 -0.965) 2.367 1.459 ( 1.400 0.350 -1.052) 1.785 1.485 ( -0.443 0.251 1.426) 1.515 1.580 ( 1.096 1.653 0.750) 2.120 1.608 ( 3.734 -0.305 -0.037) 3.747 1.641 ( -0.025 -1.559 -0.689) 1.705 1.676 ( 1.007 -0.351 0.134) 1.075 1.710 ( 1.376 0.604 -1.205) 1.926 1.832 ( 1.550 -2.180 -0.310) 2.692 1.844 ( 0.784 2.356 0.708) 2.582 1.912 ( -0.266 -1.956 2.666) 3.317 2.013 ( -1.041 1.018 -0.431) 1.519 2.052 ( -1.596 -1.663 -1.565) 2.786 2.131 ( 0.994 0.672 -0.945) 1.527 2.156 ( -1.496 0.296 -1.533) 2.162 2.198 ( -2.198 0.991 1.434) 2.806 2.218 ( -0.043 -0.271 -0.397) 0.483 2.236 ( 2.676 0.850 -0.516) 2.855 2.294 ( -2.736 -0.883 -0.279) 2.889 2.342 ( 0.643 -0.491 -0.976) 1.268 2.413 ( 1.752 -0.149 0.342) 1.791 2.453 ( 0.424 0.240 1.204) 1.299 3.065 ( 0.519 0.066 -0.078) 0.529 3.086 ( 0.402 -0.583 0.077) 0.713 3.113 ( -0.707 0.628 -0.309) 0.995 3.172 ( 0.474 -0.165 -0.182) 0.534 3.230 ( 0.222 -0.042 0.313) 0.385 3.258 ( 0.624 0.229 0.553) 0.865 4.064 ( -0.140 -0.090 -0.237) 0.290 4.122 ( -0.233 0.089 0.082) 0.263 ======================= Grid point 12 (9/40) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.295 ( -8.205 -2.260 -1.278) 8.606 0.325 ( -9.449 2.060 -2.018) 9.879 0.541 ( -11.760 -0.051 1.655) 11.876 0.711 ( 0.920 -0.292 0.117) 0.972 0.716 ( 2.342 -0.393 -0.707) 2.478 0.728 ( 0.410 0.675 1.425) 1.629 0.775 ( 1.668 -0.032 -1.018) 1.954 0.803 ( 2.371 2.021 -0.281) 3.129 0.837 ( 1.047 -1.280 -0.033) 1.654 0.848 ( 0.834 -0.374 0.766) 1.192 0.886 ( -0.098 -0.342 0.218) 0.417 0.924 ( -1.888 0.461 -0.751) 2.084 0.946 ( -1.212 -0.027 -0.203) 1.229 0.991 ( 0.110 -0.105 0.202) 0.253 1.007 ( -0.657 -0.944 0.547) 1.273 1.031 ( -1.554 0.847 0.900) 1.986 1.084 ( -0.421 -0.055 -0.723) 0.838 1.159 ( 0.606 -0.931 0.553) 1.240 1.177 ( 1.411 1.387 -0.907) 2.176 1.197 ( 0.414 -0.129 0.909) 1.007 1.236 ( 0.748 -0.797 0.008) 1.093 1.276 ( -0.729 1.193 -2.213) 2.617 1.294 ( 0.593 -2.465 2.372) 3.472 1.324 ( 0.337 1.899 -2.852) 3.443 1.383 ( -0.939 -0.194 1.028) 1.406 1.482 ( 1.492 0.035 -0.270) 1.517 1.485 ( -0.538 -0.081 -0.194) 0.578 1.601 ( 1.382 -1.952 -0.569) 2.458 1.661 ( 1.070 -0.449 2.441) 2.703 1.672 ( 0.367 2.750 0.392) 2.802 1.709 ( 4.789 -0.426 -0.234) 4.814 1.736 ( 2.697 2.013 -2.651) 4.284 1.840 ( 2.503 -3.008 -0.290) 3.924 1.882 ( 0.863 1.939 0.497) 2.180 1.919 ( -0.422 -0.977 2.404) 2.629 2.000 ( -0.724 -0.533 0.045) 0.901 2.002 ( -2.380 0.329 0.564) 2.468 2.090 ( -2.269 0.585 -2.745) 3.609 2.126 ( -3.329 -0.312 0.573) 3.392 2.183 ( -0.821 -2.095 -0.985) 2.456 2.199 ( -1.194 2.177 1.131) 2.729 2.263 ( -0.290 -0.376 -0.153) 0.499 2.296 ( 3.010 0.486 0.683) 3.124 2.341 ( 0.521 -0.054 -0.637) 0.825 2.430 ( 0.188 -0.099 0.509) 0.551 2.479 ( 1.318 0.031 0.045) 1.319 3.077 ( 0.582 0.323 0.031) 0.666 3.086 ( 0.352 -0.589 -0.099) 0.693 3.104 ( -0.566 0.280 -0.110) 0.641 3.172 ( -0.261 -0.017 0.011) 0.262 3.244 ( 0.833 -0.008 0.198) 0.856 3.272 ( 0.550 -0.006 0.044) 0.552 4.061 ( -0.053 0.004 0.001) 0.053 4.117 ( -0.285 -0.000 -0.090) 0.299 ======================= Grid point 14 (10/40) ======================= q-point: ( 0.17 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( -6.928 3.959 4.501) 9.161 0.472 ( -2.398 6.500 5.242) 8.688 0.643 ( 1.553 -1.494 -0.760) 2.284 0.702 ( -0.309 -0.261 1.905) 1.947 0.727 ( 1.274 -1.525 3.217) 3.781 0.770 ( 0.113 -1.799 -0.660) 1.920 0.779 ( 2.398 -0.333 1.393) 2.793 0.795 ( -0.795 -1.210 -2.477) 2.869 0.811 ( -0.386 3.434 4.961) 6.046 0.848 ( 1.486 -0.345 0.673) 1.668 0.897 ( 0.644 -0.159 0.814) 1.050 0.908 ( -0.437 1.099 -2.185) 2.485 0.950 ( -2.565 1.672 0.342) 3.081 0.959 ( -0.647 -0.814 -1.167) 1.563 0.998 ( 0.324 2.175 -0.095) 2.201 1.019 ( -0.427 1.248 -0.786) 1.535 1.056 ( 0.324 0.235 -2.743) 2.772 1.123 ( -0.652 1.224 -3.134) 3.427 1.156 ( -1.134 0.175 1.112) 1.598 1.181 ( -1.695 -0.512 -3.581) 3.995 1.197 ( 0.762 0.324 -0.646) 1.050 1.235 ( 0.362 0.471 0.759) 0.963 1.288 ( 0.693 -1.112 0.283) 1.341 1.345 ( -0.993 -1.477 0.850) 1.973 1.406 ( 0.838 2.707 -0.041) 2.834 1.495 ( 1.671 -2.007 0.296) 2.628 1.518 ( 0.782 -1.596 1.357) 2.236 1.585 ( 0.693 -1.063 -0.927) 1.572 1.625 ( -0.052 -2.085 0.410) 2.125 1.646 ( 2.082 0.502 -1.656) 2.707 1.707 ( 0.195 -2.785 -0.653) 2.867 1.786 ( 2.917 -0.787 1.214) 3.256 1.828 ( -2.843 -0.832 -2.015) 3.583 1.829 ( -0.867 -3.140 -1.619) 3.638 1.861 ( 1.347 1.717 -0.329) 2.207 2.006 ( -0.880 1.855 0.376) 2.088 2.030 ( -0.686 1.795 0.849) 2.100 2.107 ( -1.852 1.742 -0.631) 2.620 2.133 ( -1.021 1.511 -1.633) 2.447 2.174 ( -0.113 0.516 0.350) 0.633 2.220 ( -1.931 0.347 1.027) 2.214 2.230 ( -0.737 0.627 -2.246) 2.445 2.293 ( 1.255 -1.615 0.399) 2.084 2.380 ( -0.266 -0.755 0.738) 1.088 2.418 ( -0.007 1.209 -1.340) 1.805 2.496 ( 3.350 -3.991 2.005) 5.584 3.078 ( 0.533 -0.225 -0.069) 0.583 3.083 ( -0.165 -0.779 -0.160) 0.812 3.111 ( -0.339 0.658 0.399) 0.841 3.160 ( -0.586 0.500 -1.864) 2.017 3.211 ( -0.603 1.298 0.025) 1.431 3.253 ( 0.221 -0.326 -1.133) 1.199 4.076 ( 0.252 -0.476 0.989) 1.126 4.125 ( 0.298 -0.195 -0.041) 0.358 ======================= Grid point 15 (11/40) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( -2.469 5.306 4.734) 7.527 0.539 ( 0.045 2.067 3.816) 4.340 0.634 ( -0.070 -0.369 -0.825) 0.906 0.698 ( -0.638 -2.484 -1.519) 2.981 0.727 ( 0.100 -0.143 -0.488) 0.519 0.734 ( -0.822 -1.372 1.263) 2.038 0.772 ( 1.522 -2.149 -1.253) 2.916 0.805 ( -0.584 -1.395 -1.749) 2.312 0.841 ( 1.771 -0.900 -1.997) 2.817 0.872 ( -1.377 -0.150 -0.122) 1.391 0.914 ( 0.218 1.264 4.559) 4.736 0.943 ( 2.789 -0.128 -1.374) 3.112 0.957 ( 1.544 0.930 0.181) 1.811 0.979 ( -1.155 4.544 3.370) 5.773 1.009 ( 0.782 2.146 -1.068) 2.521 1.029 ( -0.077 2.621 0.576) 2.685 1.057 ( 0.649 1.234 1.128) 1.793 1.098 ( -1.363 0.386 -1.747) 2.249 1.105 ( -2.418 1.908 -2.399) 3.904 1.169 ( -0.005 -0.275 2.643) 2.657 1.219 ( 1.432 0.922 0.386) 1.746 1.240 ( -1.700 1.289 -1.238) 2.467 1.273 ( -0.306 -2.527 1.526) 2.968 1.332 ( 0.091 -0.818 0.677) 1.066 1.420 ( -0.155 1.032 -2.792) 2.980 1.489 ( 0.224 -1.140 -0.150) 1.172 1.520 ( 0.729 -2.891 0.705) 3.064 1.569 ( -0.028 -2.992 -0.023) 2.993 1.615 ( -0.791 -0.148 -0.882) 1.194 1.648 ( 1.694 -1.875 -0.418) 2.561 1.704 ( -1.345 0.306 0.634) 1.518 1.725 ( -2.450 -2.232 -0.211) 3.321 1.800 ( 0.123 -0.802 -1.975) 2.135 1.831 ( 2.285 -1.451 -0.371) 2.732 1.899 ( 0.910 1.394 0.038) 1.665 2.020 ( -0.012 2.463 -0.473) 2.508 2.040 ( 0.074 -0.116 0.543) 0.560 2.093 ( -0.536 1.334 0.325) 1.474 2.128 ( 1.295 1.060 -3.408) 3.796 2.163 ( -0.849 0.479 -0.201) 0.995 2.198 ( -1.196 0.089 0.332) 1.244 2.231 ( 0.617 1.049 -0.162) 1.228 2.307 ( 1.516 -0.838 0.276) 1.754 2.351 ( -1.881 -1.015 -0.021) 2.137 2.426 ( -0.162 1.473 -0.534) 1.575 2.506 ( 0.707 -3.715 0.897) 3.887 3.068 ( -0.075 -0.718 -0.367) 0.809 3.091 ( 0.234 -0.071 0.197) 0.314 3.100 ( -0.559 0.087 -0.038) 0.567 3.151 ( 0.297 0.617 -1.366) 1.528 3.223 ( 0.051 1.106 0.289) 1.145 3.243 ( 0.070 -0.154 -0.825) 0.842 4.078 ( -0.029 -0.777 0.424) 0.885 4.126 ( -0.037 0.148 0.196) 0.248 ======================= Grid point 16 (12/40) ======================= q-point: ( 0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( 2.000 4.070 3.825) 5.933 0.558 ( -0.119 -1.158 -0.363) 1.220 0.627 ( 0.113 -0.727 -0.470) 0.873 0.662 ( -1.340 0.294 -0.294) 1.403 0.698 ( -2.886 -0.340 0.718) 2.993 0.726 ( 0.377 -1.003 0.746) 1.306 0.761 ( -0.944 -0.849 -0.676) 1.438 0.776 ( 1.116 -1.734 -1.013) 2.297 0.825 ( -0.094 1.138 -4.150) 4.304 0.857 ( -0.259 -1.169 0.609) 1.343 0.933 ( -0.804 2.129 -1.337) 2.640 0.952 ( 0.477 -0.991 -1.335) 1.730 0.976 ( -1.095 -1.276 0.080) 1.683 0.987 ( 1.806 -0.240 1.563) 2.401 1.051 ( 0.345 0.775 -2.430) 2.573 1.055 ( 0.799 1.492 1.755) 2.439 1.087 ( 0.221 2.755 0.253) 2.776 1.104 ( 2.587 1.534 0.944) 3.152 1.142 ( 0.899 0.400 3.243) 3.389 1.198 ( -1.258 0.167 -0.470) 1.353 1.205 ( -0.955 1.811 3.074) 3.693 1.242 ( -0.533 -0.929 1.086) 1.526 1.276 ( 0.613 1.782 0.403) 1.927 1.341 ( 0.444 -0.420 0.575) 0.839 1.395 ( -0.155 0.968 -1.816) 2.063 1.467 ( -1.009 -1.860 -2.341) 3.155 1.494 ( 0.769 -3.721 0.882) 3.900 1.547 ( -0.235 -0.026 0.257) 0.349 1.596 ( -0.870 0.486 -1.067) 1.460 1.650 ( -1.734 -0.160 -0.680) 1.869 1.675 ( 0.836 -0.925 1.561) 1.998 1.699 ( -1.059 -1.468 -0.050) 1.811 1.782 ( 0.480 -0.087 -0.944) 1.062 1.833 ( 0.265 -0.968 -1.043) 1.448 1.914 ( -0.071 -0.046 1.228) 1.231 2.029 ( 0.466 0.781 -1.033) 1.376 2.064 ( 1.156 0.013 0.094) 1.160 2.096 ( -0.315 0.256 0.428) 0.590 2.133 ( 2.550 -0.214 -2.408) 3.514 2.179 ( 1.045 2.205 -1.036) 2.651 2.197 ( -0.125 0.611 0.842) 1.047 2.242 ( 0.557 -0.825 -0.582) 1.153 2.321 ( -1.316 0.268 0.896) 1.614 2.330 ( 2.030 -0.621 0.306) 2.145 2.419 ( -2.098 1.357 -0.476) 2.543 2.476 ( -0.934 -2.482 0.354) 2.675 3.060 ( 0.011 -0.443 -0.211) 0.491 3.079 ( -0.517 0.077 -0.186) 0.555 3.116 ( 0.970 0.055 0.638) 1.162 3.149 ( 0.323 0.150 -1.055) 1.113 3.228 ( -0.029 0.136 -0.323) 0.352 3.244 ( 0.217 0.237 0.211) 0.385 4.071 ( -0.224 -0.362 -0.046) 0.428 4.129 ( -0.157 0.162 0.309) 0.383 ======================= Grid point 17 (13/40) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( -3.801 -1.625 -0.562) 4.172 0.583 ( -0.892 1.732 0.087) 1.950 0.593 ( -3.556 0.882 0.608) 3.714 0.653 ( 3.507 1.045 -0.420) 3.683 0.705 ( -0.142 1.222 1.529) 1.963 0.714 ( -1.392 -2.058 1.267) 2.789 0.749 ( 0.567 0.014 0.045) 0.569 0.767 ( 1.610 -0.028 -1.711) 2.349 0.803 ( -0.266 0.718 -2.803) 2.906 0.851 ( 0.117 -1.417 1.019) 1.749 0.922 ( -1.962 0.164 0.071) 1.970 0.945 ( 0.158 -0.440 -0.055) 0.471 0.952 ( 0.993 -0.171 -0.632) 1.189 1.022 ( 0.764 -1.189 2.160) 2.581 1.047 ( 0.477 0.680 -1.223) 1.478 1.098 ( 0.566 -0.394 0.808) 1.062 1.106 ( 0.872 -0.622 0.926) 1.416 1.130 ( -0.845 0.203 -0.340) 0.934 1.146 ( -4.031 0.641 -0.705) 4.143 1.181 ( 0.452 0.364 -0.382) 0.695 1.213 ( 0.645 0.336 1.695) 1.845 1.260 ( 0.941 1.033 0.055) 1.398 1.297 ( 0.427 -0.818 -0.084) 0.927 1.326 ( -0.893 -0.225 -0.986) 1.349 1.401 ( 0.309 -0.722 -0.990) 1.264 1.439 ( 0.226 1.587 -0.631) 1.723 1.492 ( 0.347 -2.391 1.579) 2.887 1.560 ( 0.685 1.924 -1.162) 2.350 1.592 ( 0.101 1.322 1.224) 1.804 1.636 ( 0.697 2.124 -1.443) 2.661 1.658 ( 0.351 -3.130 -0.110) 3.152 1.696 ( -0.072 1.008 1.137) 1.521 1.787 ( 0.510 -1.742 -0.722) 1.953 1.840 ( 2.006 1.246 -0.091) 2.363 1.920 ( -0.070 -1.381 1.350) 1.932 2.026 ( -0.650 -0.107 0.119) 0.669 2.058 ( -0.559 -0.474 0.029) 0.733 2.115 ( 1.314 -0.642 1.006) 1.775 2.153 ( 0.424 0.336 -2.326) 2.388 2.192 ( 1.027 1.939 -1.784) 2.828 2.214 ( 0.766 -0.231 0.481) 0.933 2.235 ( -0.119 -0.928 1.410) 1.692 2.322 ( -0.321 0.248 0.551) 0.684 2.364 ( -0.800 -0.751 0.637) 1.269 2.381 ( -0.547 1.830 -0.435) 1.959 2.452 ( -0.049 -0.877 -0.326) 0.936 3.060 ( 0.252 0.202 0.122) 0.345 3.075 ( 0.185 -0.265 -0.126) 0.347 3.127 ( -0.596 0.355 0.134) 0.707 3.154 ( 1.287 -0.312 -0.121) 1.330 3.227 ( 0.076 0.100 0.011) 0.126 3.252 ( 0.527 -0.123 0.036) 0.542 4.066 ( -0.227 0.038 0.009) 0.231 4.127 ( -0.299 -0.008 -0.021) 0.300 ======================= Grid point 18 (14/40) ======================= q-point: (-0.17 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( -5.791 1.703 3.194) 6.829 0.496 ( -7.758 3.207 2.022) 8.635 0.625 ( 1.624 0.043 -0.135) 1.630 0.688 ( 0.555 -1.380 0.481) 1.563 0.697 ( -0.155 -1.259 2.000) 2.368 0.727 ( 1.865 0.405 -1.849) 2.657 0.756 ( 0.191 -0.291 -2.272) 2.299 0.788 ( 0.855 1.382 0.753) 1.791 0.809 ( 1.728 0.225 0.528) 1.821 0.845 ( -1.137 -1.922 1.925) 2.949 0.893 ( -0.498 0.207 -0.461) 0.709 0.954 ( 0.193 1.118 0.411) 1.207 0.967 ( -0.274 1.232 0.138) 1.270 1.015 ( -3.594 -0.125 -0.319) 3.611 1.021 ( -2.859 -1.658 1.591) 3.668 1.065 ( -1.393 0.519 -1.114) 1.858 1.088 ( -0.569 0.051 -0.044) 0.573 1.135 ( 1.801 -1.089 0.986) 2.324 1.137 ( 1.463 -0.301 -2.830) 3.200 1.184 ( 0.967 -0.310 0.105) 1.021 1.220 ( -0.505 -1.947 0.222) 2.024 1.273 ( 0.939 0.865 -3.072) 3.327 1.287 ( 0.321 0.692 -2.053) 2.190 1.316 ( -0.463 1.915 -0.865) 2.151 1.394 ( 0.256 -1.261 1.006) 1.633 1.455 ( 0.996 0.539 0.041) 1.133 1.481 ( -0.228 -1.045 0.186) 1.086 1.575 ( -0.746 -1.321 -0.264) 1.540 1.616 ( 4.861 -0.069 0.119) 4.863 1.652 ( 1.110 -1.099 0.951) 1.829 1.701 ( -0.919 0.464 -1.737) 2.019 1.717 ( 2.394 5.557 0.090) 6.051 1.777 ( 1.242 -2.211 0.570) 2.599 1.872 ( 0.489 -0.624 -0.799) 1.125 1.915 ( 1.190 -0.288 0.317) 1.264 2.015 ( -1.474 -0.996 0.201) 1.791 2.055 ( -0.752 1.129 3.031) 3.321 2.116 ( -1.318 1.529 -1.274) 2.387 2.141 ( 0.724 -1.469 0.638) 1.757 2.187 ( -1.872 0.088 -1.349) 2.309 2.233 ( 0.972 -0.153 0.684) 1.198 2.245 ( 0.558 -1.554 1.296) 2.099 2.303 ( -2.329 1.372 0.071) 2.704 2.340 ( -0.246 1.025 0.245) 1.082 2.419 ( 1.736 -0.579 0.938) 2.056 2.448 ( 1.060 -0.148 -1.728) 2.032 3.071 ( 0.503 0.060 0.019) 0.507 3.077 ( 0.282 0.181 0.081) 0.344 3.115 ( -0.773 -0.150 -0.035) 0.788 3.171 ( 0.598 0.006 0.328) 0.682 3.231 ( 0.256 0.011 -0.176) 0.311 3.258 ( 0.691 -0.312 -0.498) 0.907 4.064 ( -0.165 0.109 0.234) 0.306 4.121 ( -0.258 -0.053 -0.156) 0.307 ======================= Grid point 21 (15/40) ======================= q-point: ( 0.17 0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 0.545 -1.409 -1.903) 2.430 0.561 ( -2.578 1.358 3.008) 4.188 0.619 ( 0.466 2.340 0.344) 2.411 0.670 ( 3.701 -1.517 0.134) 4.003 0.690 ( 0.881 -0.830 -0.627) 1.363 0.730 ( 0.034 -1.252 0.527) 1.359 0.748 ( 0.821 -0.241 0.550) 1.017 0.791 ( -1.586 -0.822 -2.678) 3.219 0.794 ( 0.100 -0.642 -1.062) 1.245 0.874 ( 0.724 0.576 -3.132) 3.265 0.892 ( 1.042 1.076 1.091) 1.852 0.950 ( -1.558 0.010 1.220) 1.979 0.960 ( -1.545 -0.868 -0.439) 1.826 1.013 ( -1.292 1.473 0.201) 1.970 1.029 ( -0.263 1.438 0.116) 1.466 1.059 ( -1.085 0.979 2.211) 2.650 1.073 ( -2.824 3.931 3.420) 5.927 1.114 ( 0.508 1.004 -1.487) 1.865 1.157 ( 1.640 -1.070 -0.722) 2.087 1.172 ( 0.744 -0.577 -0.896) 1.300 1.205 ( -1.317 1.253 -0.897) 2.027 1.238 ( 0.991 -0.613 3.949) 4.117 1.266 ( 1.273 0.367 1.795) 2.231 1.344 ( 0.099 -1.353 -0.738) 1.544 1.396 ( 0.447 0.269 -1.911) 1.981 1.474 ( -0.068 0.665 0.105) 0.677 1.480 ( 1.825 -2.066 0.177) 2.763 1.570 ( -0.565 -0.582 -0.190) 0.834 1.595 ( 1.995 0.129 -0.153) 2.005 1.630 ( -1.708 -0.454 -0.741) 1.917 1.694 ( -1.591 -2.718 0.848) 3.262 1.737 ( 2.385 -0.573 0.691) 2.548 1.790 ( 0.143 -1.698 -2.369) 2.918 1.852 ( -0.543 0.726 0.511) 1.041 1.885 ( -2.238 0.109 -0.008) 2.240 2.024 ( 0.908 1.521 0.257) 1.790 2.068 ( -1.930 0.726 -0.707) 2.180 2.123 ( -0.354 0.044 -2.825) 2.848 2.136 ( -0.726 0.044 0.035) 0.728 2.198 ( -0.509 1.306 0.787) 1.607 2.216 ( 1.183 -1.267 0.047) 1.734 2.239 ( -1.088 1.143 -1.555) 2.215 2.312 ( -1.490 1.234 0.405) 1.977 2.374 ( 0.638 -0.724 0.185) 0.983 2.414 ( 1.587 -1.316 0.036) 2.062 2.429 ( 0.734 -1.030 1.102) 1.677 3.068 ( 0.226 -0.103 0.027) 0.249 3.079 ( -0.377 -0.746 -0.347) 0.905 3.121 ( 0.493 0.782 0.292) 0.970 3.161 ( -1.074 -0.098 -0.994) 1.467 3.232 ( -0.270 0.298 0.163) 0.434 3.240 ( -0.189 0.135 -0.155) 0.280 4.071 ( 0.286 -0.332 0.062) 0.442 4.122 ( 0.231 0.136 0.238) 0.358 ======================= Grid point 22 (16/40) ======================= q-point: ( 0.33 0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( -1.277 1.127 0.680) 1.834 0.565 ( -1.033 0.800 2.130) 2.499 0.634 ( 0.205 -2.058 -0.790) 2.215 0.674 ( 0.561 -0.173 -0.971) 1.135 0.719 ( -0.589 0.162 -1.104) 1.262 0.734 ( 1.168 -0.932 0.451) 1.561 0.738 ( 0.898 0.392 -2.148) 2.360 0.752 ( 1.426 -1.145 1.367) 2.283 0.805 ( 0.192 -0.968 -0.050) 0.988 0.860 ( 1.033 0.070 -1.888) 2.154 0.924 ( -0.511 0.848 -0.325) 1.042 0.941 ( 0.402 0.258 0.891) 1.011 0.945 ( 0.465 0.459 0.518) 0.833 0.996 ( -1.292 0.248 -0.430) 1.385 1.034 ( -0.213 1.976 -0.841) 2.158 1.067 ( -1.038 1.840 0.270) 2.129 1.099 ( -0.462 1.098 0.959) 1.529 1.127 ( -0.676 1.279 0.250) 1.469 1.146 ( -2.370 1.262 0.009) 2.685 1.191 ( 0.991 0.241 1.678) 1.963 1.215 ( 1.100 0.431 2.371) 2.649 1.261 ( -0.250 -2.279 0.803) 2.430 1.274 ( -0.846 1.034 1.187) 1.787 1.329 ( 0.111 -0.437 0.454) 0.640 1.392 ( 0.721 0.426 -2.401) 2.543 1.471 ( 0.199 -2.320 0.109) 2.331 1.478 ( 0.309 0.268 -2.235) 2.272 1.577 ( -0.242 -1.353 2.019) 2.442 1.603 ( 0.273 -1.350 -0.292) 1.408 1.624 ( -1.070 -0.619 0.228) 1.257 1.663 ( 3.207 -0.457 -0.422) 3.266 1.741 ( 0.855 -1.792 -2.042) 2.848 1.778 ( 0.070 -0.379 -0.653) 0.758 1.807 ( -1.674 -0.287 0.943) 1.943 1.911 ( 0.449 2.067 0.543) 2.184 2.032 ( -0.708 0.304 -0.967) 1.237 2.052 ( -0.501 0.538 -0.120) 0.745 2.098 ( -0.589 0.603 -1.477) 1.701 2.122 ( -1.290 0.574 -0.030) 1.412 2.189 ( -1.405 0.009 -0.037) 1.406 2.212 ( 0.070 -1.136 0.496) 1.241 2.229 ( 0.020 1.214 -1.071) 1.619 2.304 ( -1.023 0.901 0.458) 1.438 2.361 ( -0.691 -1.118 -0.394) 1.372 2.438 ( 0.130 1.451 0.164) 1.466 2.449 ( 3.017 -2.782 0.613) 4.149 3.062 ( -0.229 -0.457 -0.418) 0.660 3.078 ( 0.731 -0.214 0.275) 0.809 3.125 ( -1.738 0.308 -0.126) 1.770 3.140 ( 0.457 0.138 -0.598) 0.765 3.230 ( -0.051 -0.058 -0.307) 0.317 3.241 ( -0.144 0.527 0.235) 0.595 4.072 ( 0.199 -0.416 -0.043) 0.463 4.129 ( 0.166 0.166 0.268) 0.357 ======================= Grid point 23 (17/40) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 0.000 0.000 0.000) 0.000 0.575 ( 0.000 -0.000 0.000) 0.000 0.600 ( -0.000 0.000 0.000) 0.000 0.685 ( 0.000 0.000 0.000) 0.000 0.709 ( 0.000 0.000 0.000) 0.000 0.730 ( -0.000 0.000 0.000) 0.000 0.754 ( -0.000 0.000 0.000) 0.000 0.760 ( 0.000 0.000 0.000) 0.000 0.797 ( 0.000 0.000 -0.000) 0.000 0.872 ( 0.000 0.000 0.000) 0.000 0.911 ( 0.000 0.000 0.000) 0.000 0.955 ( -0.000 0.000 -0.000) 0.000 0.974 ( 0.000 0.000 0.000) 0.000 0.982 ( -0.000 0.000 0.000) 0.000 1.036 ( 0.000 0.000 -0.000) 0.000 1.069 ( -0.000 0.000 0.000) 0.000 1.089 ( 0.000 0.000 0.000) 0.000 1.113 ( -0.000 0.000 -0.000) 0.000 1.151 ( 0.000 -0.000 0.000) 0.000 1.209 ( 0.000 0.000 0.000) 0.000 1.239 ( -0.000 0.000 -0.000) 0.000 1.242 ( 0.000 -0.000 0.000) 0.000 1.285 ( 0.000 0.000 0.000) 0.000 1.338 ( -0.000 0.000 0.000) 0.000 1.399 ( -0.000 -0.000 0.000) 0.000 1.441 ( 0.000 0.000 0.000) 0.000 1.471 ( -0.000 0.000 0.000) 0.000 1.571 ( 0.000 -0.000 -0.000) 0.000 1.574 ( -0.000 0.000 0.000) 0.000 1.661 ( -0.000 -0.000 -0.000) 0.000 1.668 ( 0.000 0.000 0.000) 0.000 1.722 ( 0.000 0.000 0.000) 0.000 1.780 ( 0.000 0.000 0.000) 0.000 1.807 ( -0.000 0.000 0.000) 0.000 1.926 ( 0.000 0.000 0.000) 0.000 2.013 ( -0.000 0.000 0.000) 0.000 2.055 ( -0.000 0.000 0.000) 0.000 2.092 ( -0.000 0.000 0.000) 0.000 2.108 ( 0.000 0.000 0.000) 0.000 2.173 ( 0.000 0.000 0.000) 0.000 2.214 ( -0.000 0.000 -0.000) 0.000 2.231 ( 0.000 0.000 0.000) 0.000 2.303 ( 0.000 0.000 0.000) 0.000 2.345 ( 0.000 0.000 0.000) 0.000 2.446 ( -0.000 0.000 0.000) 0.000 2.465 ( -0.000 0.000 0.000) 0.000 3.056 ( 0.000 0.000 0.000) 0.000 3.093 ( 0.000 0.000 0.000) 0.000 3.101 ( -0.000 0.000 0.000) 0.000 3.144 ( 0.000 0.000 0.000) 0.000 3.227 ( -0.000 0.000 0.000) 0.000 3.244 ( -0.000 0.000 0.000) 0.000 4.071 ( 0.000 0.000 0.000) 0.000 4.133 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 46 (18/40) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.251 ( 0.000 0.000 9.222) 9.222 0.251 ( 0.000 0.000 9.222) 9.222 0.635 ( 0.000 0.000 21.043) 21.043 0.737 ( 0.000 -0.000 -1.430) 1.430 0.737 ( -0.000 -0.000 -1.430) 1.430 0.767 ( 0.000 0.000 0.333) 0.333 0.800 ( 0.000 -0.000 -0.128) 0.128 0.800 ( 0.000 -0.000 -0.128) 0.128 0.847 ( -0.000 -0.000 -0.597) 0.597 0.847 ( -0.000 -0.000 -0.597) 0.597 0.877 ( -0.000 -0.000 -1.328) 1.328 0.920 ( 0.000 0.000 0.373) 0.373 0.920 ( 0.000 0.000 0.373) 0.373 0.938 ( 0.000 0.000 0.271) 0.271 0.989 ( -0.000 -0.000 -1.657) 1.657 0.989 ( -0.000 -0.000 -1.657) 1.657 1.056 ( -0.000 -0.000 -3.497) 3.497 1.110 ( -0.000 -0.000 -4.092) 4.092 1.110 ( -0.000 -0.000 -4.092) 4.092 1.197 ( -0.000 -0.000 -2.972) 2.972 1.210 ( -0.000 -0.000 -0.985) 0.985 1.210 ( -0.000 -0.000 -0.985) 0.985 1.313 ( 0.000 0.000 4.666) 4.666 1.374 ( 0.000 0.000 1.187) 1.187 1.374 ( 0.000 0.000 1.187) 1.187 1.535 ( 0.000 0.000 2.462) 2.462 1.618 ( -0.000 -0.000 -1.650) 1.650 1.618 ( -0.000 -0.000 -1.650) 1.650 1.656 ( 0.000 0.000 0.406) 0.406 1.656 ( 0.000 0.000 0.406) 0.406 1.665 ( 0.000 0.000 1.944) 1.944 1.793 ( -0.000 -0.000 -2.625) 2.625 1.862 ( -0.000 -0.000 -1.571) 1.571 1.862 ( -0.000 -0.000 -1.571) 1.571 1.895 ( 0.000 0.000 0.754) 0.754 1.947 ( 0.000 0.000 0.635) 0.635 1.947 ( 0.000 0.000 0.635) 0.635 2.073 ( 0.000 0.000 0.481) 0.481 2.073 ( 0.000 0.000 0.481) 0.481 2.176 ( 0.000 0.000 0.649) 0.649 2.176 ( 0.000 0.000 0.649) 0.649 2.213 ( -0.000 -0.000 -3.423) 3.423 2.373 ( 0.000 0.000 0.031) 0.031 2.373 ( 0.000 0.000 0.031) 0.031 2.373 ( -0.000 -0.000 -2.558) 2.558 2.655 ( -0.000 -0.000 -1.565) 1.565 3.084 ( -0.000 -0.000 -0.044) 0.044 3.084 ( -0.000 -0.000 -0.044) 0.044 3.097 ( 0.000 0.000 0.129) 0.129 3.097 ( 0.000 0.000 0.129) 0.129 3.176 ( 0.000 0.000 0.879) 0.879 3.259 ( -0.000 -0.000 -1.418) 1.418 4.089 ( 0.000 0.000 1.858) 1.858 4.153 ( -0.000 -0.000 -1.826) 1.826 ======================= Grid point 47 (19/40) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.365 ( 7.020 -0.480 6.320) 9.457 0.420 ( 4.116 4.989 7.071) 9.583 0.665 ( -2.966 -1.186 -1.874) 3.703 0.737 ( -0.548 -0.535 -0.293) 0.820 0.752 ( -0.196 0.384 -2.258) 2.299 0.765 ( -0.406 -2.358 -1.422) 2.783 0.801 ( -0.855 0.805 0.992) 1.537 0.808 ( -2.039 -0.441 -0.566) 2.162 0.831 ( -0.265 0.722 3.260) 3.350 0.863 ( 0.896 0.121 -0.985) 1.337 0.881 ( 0.396 -0.242 6.800) 6.815 0.903 ( 0.143 -0.809 1.664) 1.856 0.940 ( 0.983 2.193 -0.619) 2.481 0.964 ( 0.211 0.532 -1.194) 1.324 0.969 ( 1.355 1.261 0.178) 1.859 0.990 ( 0.818 0.336 -1.669) 1.889 1.034 ( 0.148 0.320 -0.690) 0.775 1.072 ( 0.881 -0.437 -2.303) 2.504 1.115 ( 2.897 0.668 -3.069) 4.273 1.173 ( -0.298 0.290 -1.619) 1.672 1.194 ( -0.363 -0.385 -0.075) 0.534 1.220 ( 1.030 0.314 0.301) 1.118 1.322 ( -1.933 -1.803 2.471) 3.618 1.367 ( -0.024 -1.105 -0.181) 1.120 1.384 ( -0.465 1.383 -0.292) 1.488 1.540 ( -1.661 -0.651 1.543) 2.359 1.565 ( -2.650 -1.498 1.814) 3.544 1.591 ( -1.014 -0.778 -0.145) 1.287 1.626 ( 0.659 -0.574 -0.761) 1.158 1.646 ( -1.772 -0.684 0.633) 2.002 1.739 ( 0.121 -0.050 -1.135) 1.143 1.803 ( -1.371 -2.964 -0.519) 3.307 1.809 ( 0.208 1.477 -1.049) 1.823 1.827 ( 0.234 -0.793 -1.478) 1.693 1.886 ( -1.612 3.270 -1.047) 3.793 1.973 ( 2.202 -0.661 0.434) 2.339 2.004 ( 2.331 2.558 0.410) 3.485 2.066 ( 1.061 -0.566 0.062) 1.204 2.104 ( 1.402 1.447 -1.390) 2.447 2.175 ( 0.211 -0.239 1.500) 1.534 2.184 ( 0.826 0.039 -3.404) 3.503 2.225 ( 1.994 1.683 1.060) 2.816 2.325 ( -2.353 -0.149 -0.987) 2.556 2.369 ( 1.017 -1.705 -0.349) 2.016 2.392 ( 0.539 1.041 -1.106) 1.612 2.581 ( -4.423 -2.191 -0.229) 4.941 3.079 ( -0.383 -0.278 -0.254) 0.537 3.093 ( 0.140 -0.464 0.092) 0.494 3.100 ( 0.295 0.048 -0.025) 0.300 3.123 ( 1.855 1.722 -1.431) 2.908 3.196 ( 1.055 0.650 0.721) 1.433 3.246 ( -0.114 -0.047 -1.285) 1.291 4.097 ( -0.816 -0.474 1.169) 1.503 4.127 ( -0.457 -0.311 -0.599) 0.815 ======================= Grid point 48 (20/40) ======================= q-point: ( 0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 5.965 -0.034 3.299) 6.817 0.567 ( 2.869 2.838 4.398) 5.969 0.587 ( -3.268 -1.275 -1.943) 4.010 0.682 ( -3.211 -3.070 -4.078) 6.031 0.697 ( -1.383 -0.993 -1.731) 2.428 0.736 ( -0.649 -0.593 -0.839) 1.215 0.755 ( -0.943 -0.695 -0.001) 1.172 0.806 ( -0.340 0.355 -0.819) 0.955 0.811 ( -1.127 0.354 -0.863) 1.463 0.840 ( -1.282 1.230 -2.648) 3.189 0.888 ( 1.031 -0.341 0.606) 1.244 0.956 ( 0.842 1.225 -1.008) 1.796 0.975 ( 0.299 1.744 -0.018) 1.769 0.989 ( 0.678 0.230 0.651) 0.968 1.019 ( 1.639 1.968 0.691) 2.652 1.028 ( 3.162 1.546 -0.211) 3.526 1.062 ( 1.805 -1.159 1.842) 2.828 1.102 ( 0.458 1.750 3.835) 4.240 1.150 ( 2.477 0.426 -1.051) 2.724 1.171 ( 0.181 0.189 1.299) 1.325 1.192 ( -0.117 -0.678 0.810) 1.062 1.259 ( 1.189 0.590 2.001) 2.402 1.272 ( -1.187 -2.641 1.089) 3.093 1.354 ( 0.083 -0.601 -0.823) 1.022 1.378 ( -0.695 1.133 -1.796) 2.234 1.493 ( -3.670 -0.508 0.147) 3.708 1.522 ( -2.146 -2.541 0.631) 3.385 1.575 ( 0.306 -0.326 -0.259) 0.517 1.600 ( -2.553 -1.210 0.474) 2.865 1.635 ( 0.385 0.654 0.390) 0.854 1.734 ( -0.957 -2.940 0.117) 3.094 1.750 ( -1.555 2.049 -0.422) 2.606 1.772 ( 1.292 -2.663 -0.098) 2.962 1.843 ( 0.045 0.353 -1.212) 1.263 1.902 ( 0.055 4.145 -1.138) 4.299 2.000 ( 1.287 -0.795 0.668) 1.654 2.051 ( 1.089 1.727 -0.143) 2.047 2.086 ( 0.934 0.324 -2.054) 2.279 2.121 ( 1.594 1.112 -1.172) 2.270 2.185 ( 2.415 0.019 -2.157) 3.238 2.202 ( 0.746 0.492 1.950) 2.145 2.254 ( -1.879 -0.232 0.548) 1.971 2.301 ( 0.760 0.755 -0.105) 1.076 2.362 ( -0.089 -1.042 -0.698) 1.257 2.400 ( 1.349 -0.059 -0.744) 1.542 2.493 ( -3.963 -1.334 0.165) 4.185 3.067 ( -0.202 -0.385 -0.287) 0.521 3.092 ( -0.376 0.427 -0.023) 0.570 3.105 ( 0.582 -0.485 -0.211) 0.787 3.148 ( 1.139 1.060 -0.932) 1.813 3.224 ( 0.878 0.376 0.111) 0.962 3.237 ( 0.153 0.278 -0.382) 0.497 4.079 ( -0.775 -0.504 -0.169) 0.940 4.125 ( -0.154 -0.086 0.645) 0.669 ======================= Grid point 49 (21/40) ======================= q-point: (-0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( -6.431 -1.600 -2.494) 7.081 0.533 ( -5.341 -4.922 -1.934) 7.516 0.619 ( 1.952 -0.180 0.731) 2.092 0.657 ( 1.685 1.277 1.507) 2.596 0.686 ( 1.096 1.438 -0.545) 1.888 0.726 ( 0.772 -0.258 0.974) 1.269 0.754 ( 0.537 -1.071 1.394) 1.838 0.789 ( 0.532 -0.991 -2.307) 2.566 0.805 ( 0.939 0.137 -0.117) 0.956 0.834 ( -1.010 3.275 -0.576) 3.475 0.907 ( 0.004 -0.675 1.594) 1.731 0.958 ( 0.314 -0.298 -1.976) 2.023 0.982 ( -0.646 0.032 0.185) 0.673 0.997 ( -0.797 0.885 0.971) 1.536 1.054 ( -3.088 -1.509 0.728) 3.513 1.072 ( 0.198 -0.507 1.335) 1.442 1.092 ( 1.377 0.752 -0.703) 1.720 1.109 ( 0.085 0.378 -1.225) 1.285 1.124 ( 0.533 0.199 0.007) 0.569 1.177 ( 0.522 -0.006 -0.024) 0.523 1.208 ( 0.196 0.100 1.671) 1.686 1.276 ( 1.375 -0.132 -0.447) 1.452 1.298 ( -0.538 0.452 -1.665) 1.807 1.356 ( -0.329 0.242 -2.236) 2.273 1.381 ( 0.943 0.390 5.631) 5.722 1.460 ( 0.615 0.352 0.212) 0.739 1.484 ( -0.849 -0.530 0.163) 1.014 1.565 ( -0.640 -0.802 0.261) 1.059 1.591 ( 2.355 0.975 -0.757) 2.659 1.648 ( -0.613 1.804 -0.198) 1.915 1.699 ( 0.778 -3.241 0.410) 3.359 1.736 ( 0.376 -1.843 -0.769) 2.032 1.795 ( -0.205 3.319 0.417) 3.351 1.849 ( 1.400 -0.051 -0.175) 1.412 1.921 ( -0.179 2.380 -1.264) 2.701 2.010 ( -0.158 -0.726 1.504) 1.678 2.052 ( -1.388 -0.087 -1.919) 2.369 2.087 ( 1.588 0.873 -1.423) 2.304 2.152 ( 1.043 0.473 -0.054) 1.147 2.209 ( -1.285 -1.198 0.271) 1.778 2.211 ( 1.232 -0.026 -0.864) 1.505 2.235 ( -0.407 0.315 2.673) 2.722 2.302 ( -0.503 -0.594 -1.167) 1.403 2.336 ( -0.349 -0.516 -1.871) 1.972 2.420 ( 0.757 0.351 0.404) 0.927 2.456 ( -0.079 0.329 0.626) 0.712 3.065 ( 0.416 -0.076 -0.121) 0.439 3.089 ( -0.562 0.783 -0.149) 0.975 3.105 ( 0.402 -0.737 -0.204) 0.864 3.165 ( 0.655 0.589 -0.413) 0.973 3.231 ( 0.341 0.110 -0.037) 0.360 3.253 ( 0.775 0.550 0.047) 0.952 4.066 ( -0.312 -0.213 -0.101) 0.391 4.125 ( -0.316 -0.176 0.380) 0.524 ======================= Grid point 50 (22/40) ======================= q-point: (-0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.324 ( -6.169 -3.799 1.497) 7.398 0.390 ( -6.243 -5.291 3.921) 9.074 0.613 ( -4.762 -1.988 3.528) 6.251 0.701 ( 0.551 1.240 0.862) 1.607 0.710 ( 1.230 1.235 0.006) 1.743 0.733 ( -1.769 -1.870 1.193) 2.837 0.765 ( 1.064 -0.306 -1.989) 2.276 0.790 ( 2.961 0.054 0.921) 3.102 0.827 ( 1.236 0.888 -0.751) 1.697 0.849 ( 0.140 1.708 0.490) 1.783 0.896 ( -1.379 0.017 1.062) 1.740 0.924 ( -0.489 -1.645 -1.331) 2.171 0.957 ( -1.722 -0.937 -0.291) 1.982 0.983 ( -0.984 0.613 -0.324) 1.203 1.010 ( -0.562 0.259 0.777) 0.993 1.052 ( -2.208 -1.178 -0.158) 2.507 1.087 ( 0.172 -0.510 0.940) 1.084 1.137 ( 0.618 1.077 -2.008) 2.361 1.162 ( 1.854 0.299 -2.375) 3.027 1.195 ( 1.913 0.160 0.598) 2.011 1.219 ( -0.451 1.752 -0.673) 1.930 1.248 ( -0.333 -0.780 -2.536) 2.674 1.289 ( 0.446 -0.287 -1.402) 1.498 1.340 ( 0.697 -0.591 -2.373) 2.543 1.402 ( -1.897 -0.932 3.768) 4.320 1.485 ( 0.954 -0.065 0.821) 1.260 1.501 ( 0.001 0.384 1.163) 1.225 1.584 ( 2.071 3.191 0.138) 3.806 1.626 ( 0.476 -0.019 -1.518) 1.591 1.677 ( 3.377 2.027 -0.883) 4.037 1.701 ( 0.068 -0.564 0.477) 0.742 1.724 ( 3.093 -2.315 -0.833) 3.952 1.831 ( 0.229 3.592 0.335) 3.615 1.867 ( 1.400 -0.389 -1.775) 2.294 1.920 ( -0.997 1.717 -1.506) 2.492 2.009 ( -1.969 -0.687 -0.318) 2.110 2.014 ( -0.849 -0.316 2.399) 2.565 2.088 ( 0.253 -1.705 -0.904) 1.947 2.146 ( -2.787 -1.541 0.977) 3.331 2.180 ( -0.746 0.141 1.468) 1.652 2.206 ( -0.643 -1.093 -1.310) 1.824 2.247 ( 0.691 0.481 -1.260) 1.516 2.299 ( 0.846 1.100 0.451) 1.459 2.331 ( 1.250 -0.075 0.297) 1.287 2.436 ( -0.189 0.373 0.803) 0.905 2.478 ( 1.386 0.789 0.137) 1.601 3.075 ( 0.715 0.069 -0.069) 0.721 3.087 ( -0.333 0.715 0.008) 0.789 3.102 ( 0.169 -0.643 -0.066) 0.668 3.171 ( 0.002 0.067 -0.086) 0.109 3.236 ( 0.173 0.248 -0.967) 1.013 3.266 ( 0.546 0.356 -0.520) 0.834 4.062 ( -0.046 -0.033 0.289) 0.295 4.121 ( -0.171 -0.161 0.375) 0.443 ======================= Grid point 53 (23/40) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( -1.947 1.781 7.274) 7.738 0.498 ( 0.657 6.241 6.029) 8.703 0.652 ( 0.382 -2.998 -1.905) 3.573 0.719 ( -0.539 0.027 -1.221) 1.334 0.732 ( 0.148 -1.655 -1.499) 2.238 0.758 ( -0.947 -1.062 -2.065) 2.507 0.783 ( 1.470 -0.425 -2.170) 2.655 0.800 ( -0.065 -1.243 -2.649) 2.927 0.841 ( 0.068 -0.619 -1.224) 1.373 0.871 ( 0.973 0.973 -0.873) 1.630 0.893 ( -1.363 1.080 -1.501) 2.297 0.915 ( 0.578 0.724 -1.814) 2.037 0.944 ( 1.244 0.292 -0.253) 1.302 0.955 ( -0.147 1.424 0.457) 1.503 0.977 ( 0.353 1.932 2.171) 2.927 0.997 ( -0.613 2.288 0.373) 2.398 1.052 ( -0.688 0.244 -0.774) 1.064 1.073 ( -0.503 0.766 -1.183) 1.496 1.082 ( 0.618 1.209 9.344) 9.442 1.166 ( 0.006 1.224 -1.451) 1.898 1.204 ( -0.711 0.640 1.011) 1.392 1.216 ( 0.288 0.739 -0.003) 0.793 1.341 ( -0.545 -3.380 1.618) 3.787 1.357 ( -0.398 -1.131 -0.681) 1.379 1.382 ( 0.764 0.393 -1.590) 1.808 1.534 ( 0.390 -3.186 1.341) 3.479 1.581 ( 0.039 -2.133 1.577) 2.653 1.612 ( 0.461 -1.085 1.289) 1.747 1.633 ( -2.077 0.143 0.833) 2.243 1.671 ( 2.046 -1.866 0.567) 2.826 1.709 ( -2.644 -0.869 -0.252) 2.794 1.763 ( 1.180 0.033 -1.767) 2.125 1.808 ( -0.856 -2.451 -1.771) 3.143 1.823 ( -0.037 0.852 -1.936) 2.115 1.884 ( 3.055 -0.259 0.244) 3.076 1.967 ( -1.241 2.062 0.075) 2.407 2.020 ( 0.352 3.657 0.353) 3.691 2.063 ( -0.758 0.266 -0.395) 0.895 2.085 ( 0.884 1.169 -2.122) 2.579 2.153 ( -0.432 0.182 -1.864) 1.922 2.195 ( -0.623 0.104 1.445) 1.577 2.224 ( 0.528 0.999 1.888) 2.200 2.321 ( 1.115 -0.880 -1.171) 1.841 2.357 ( -1.670 -0.330 -0.966) 1.957 2.390 ( 0.300 1.543 -0.925) 1.824 2.574 ( 0.237 -3.359 -1.882) 3.858 3.079 ( 0.228 -0.567 -0.254) 0.662 3.091 ( -1.420 0.161 -0.298) 1.460 3.100 ( 0.863 0.019 0.140) 0.874 3.114 ( 0.278 1.635 -0.583) 1.758 3.202 ( 0.016 1.259 0.425) 1.329 3.235 ( 0.026 0.050 -1.072) 1.074 4.100 ( -0.026 -1.153 -0.429) 1.230 4.128 ( -0.003 0.001 0.709) 0.709 ======================= Grid point 54 (24/40) ======================= q-point: ( 0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 3.165 1.581 5.724) 6.730 0.592 ( 0.607 -0.028 2.561) 2.632 0.613 ( -1.205 0.620 -0.421) 1.419 0.670 ( -1.188 -2.230 -2.229) 3.369 0.698 ( -3.471 0.120 -1.392) 3.742 0.728 ( 0.749 -0.015 -2.172) 2.298 0.766 ( -0.370 -0.557 -2.231) 2.330 0.772 ( 0.278 0.380 -2.397) 2.442 0.807 ( -0.251 -2.208 -1.511) 2.687 0.868 ( -0.740 0.412 -0.194) 0.869 0.890 ( -0.310 1.917 0.017) 1.942 0.932 ( 1.611 2.445 -2.170) 3.644 0.964 ( 2.044 1.635 -1.278) 2.913 0.991 ( 0.083 0.387 -0.207) 0.447 1.007 ( 0.516 1.513 0.930) 1.850 1.026 ( 1.313 2.732 1.565) 3.411 1.056 ( 0.375 0.898 1.012) 1.404 1.093 ( 2.766 0.771 -0.312) 2.889 1.153 ( -0.210 0.659 -0.248) 0.735 1.192 ( 0.558 -0.046 1.299) 1.414 1.199 ( -0.579 1.541 3.250) 3.643 1.272 ( 1.310 0.304 4.230) 4.438 1.280 ( -2.300 -2.468 0.685) 3.442 1.338 ( -0.019 0.013 -1.288) 1.288 1.373 ( 0.208 -0.183 -1.560) 1.584 1.517 ( -0.882 -3.865 0.465) 3.991 1.552 ( -1.310 -1.751 1.720) 2.783 1.578 ( -3.185 -1.753 0.140) 3.638 1.626 ( 0.377 -2.619 0.852) 2.780 1.642 ( -3.126 0.215 -0.010) 3.134 1.700 ( 1.733 -1.527 0.468) 2.357 1.739 ( 0.354 -2.711 -0.838) 2.859 1.773 ( -0.600 -0.035 -1.088) 1.243 1.826 ( 0.140 1.075 -1.721) 2.034 1.915 ( 0.990 0.527 -0.551) 1.249 1.987 ( 0.952 2.203 0.129) 2.404 2.064 ( 0.232 0.889 0.328) 0.975 2.068 ( 1.326 2.471 -0.186) 2.810 2.098 ( 1.274 1.315 -2.022) 2.727 2.140 ( 0.341 0.296 -0.855) 0.967 2.211 ( 0.604 -0.261 2.399) 2.488 2.261 ( 1.103 -0.259 1.238) 1.679 2.312 ( -1.229 0.648 -0.751) 1.579 2.340 ( 1.504 -0.573 -0.528) 1.694 2.387 ( -0.910 1.044 -1.714) 2.204 2.517 ( -1.761 -2.194 -1.499) 3.188 3.068 ( -0.584 -0.466 -0.252) 0.789 3.080 ( 0.465 -0.502 -0.146) 0.699 3.113 ( -0.336 0.928 0.127) 0.995 3.130 ( 1.284 0.693 -0.703) 1.619 3.218 ( 0.342 0.703 -0.195) 0.806 3.234 ( 0.316 0.609 -0.313) 0.754 4.081 ( -0.461 -0.726 -0.457) 0.974 4.134 ( -0.178 -0.159 0.792) 0.827 ======================= Grid point 55 (25/40) ======================= q-point: (-0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( -4.655 -1.667 -0.397) 4.960 0.561 ( -2.765 -0.274 0.740) 2.875 0.597 ( 0.010 -0.425 1.551) 1.609 0.637 ( 2.544 -0.144 -0.931) 2.712 0.679 ( 0.123 1.637 0.192) 1.653 0.734 ( 1.165 1.248 -1.848) 2.515 0.746 ( 0.063 0.354 -0.901) 0.970 0.771 ( -0.317 -0.126 2.443) 2.466 0.777 ( 0.585 -1.594 -1.749) 2.438 0.864 ( -0.228 0.698 0.564) 0.926 0.913 ( -0.046 0.932 0.703) 1.169 0.945 ( 0.659 0.678 -0.978) 1.360 0.978 ( -0.190 -1.379 0.307) 1.425 1.018 ( 1.737 0.076 -1.562) 2.337 1.042 ( 1.861 1.608 1.641) 2.956 1.081 ( 0.348 2.532 0.576) 2.620 1.090 ( 0.803 2.171 1.002) 2.522 1.113 ( -0.246 0.497 -1.160) 1.286 1.155 ( -4.186 -1.381 -1.079) 4.538 1.177 ( 0.832 0.100 1.131) 1.408 1.212 ( 0.602 0.089 0.385) 0.720 1.244 ( 0.986 -0.659 -0.704) 1.379 1.298 ( -0.688 0.872 -1.939) 2.234 1.329 ( 0.035 -1.685 -1.739) 2.421 1.418 ( 1.172 1.286 4.742) 5.051 1.451 ( -0.908 -2.703 -0.611) 2.916 1.509 ( -2.863 0.411 0.208) 2.900 1.556 ( 0.454 -2.088 0.484) 2.191 1.582 ( -0.606 0.118 0.593) 0.856 1.642 ( 1.215 -2.422 -0.030) 2.710 1.684 ( -1.522 0.300 -0.267) 1.575 1.712 ( 0.028 -2.593 -0.511) 2.643 1.801 ( 2.511 1.010 -0.176) 2.712 1.819 ( 0.472 -0.002 -0.862) 0.983 1.924 ( 0.467 0.670 -1.360) 1.587 2.022 ( 0.499 1.111 1.190) 1.702 2.072 ( -1.438 -0.044 0.601) 1.559 2.085 ( -0.460 2.180 -0.739) 2.347 2.126 ( 2.283 1.467 -0.694) 2.801 2.162 ( 2.243 -0.010 -0.655) 2.337 2.231 ( -0.092 -0.731 1.386) 1.570 2.270 ( -0.378 -0.746 2.663) 2.791 2.306 ( -0.560 1.307 -0.676) 1.575 2.336 ( -2.291 0.699 -2.498) 3.461 2.385 ( 3.028 -0.350 -0.066) 3.049 2.467 ( -1.178 -0.971 -0.651) 1.659 3.059 ( 0.029 -0.037 -0.040) 0.062 3.082 ( 0.637 -0.735 -0.173) 0.988 3.111 ( -0.773 1.174 -0.261) 1.430 3.153 ( 1.233 0.371 -0.151) 1.296 3.225 ( 0.310 0.164 0.045) 0.353 3.246 ( 0.561 0.574 -0.359) 0.879 4.068 ( -0.280 -0.241 -0.023) 0.370 4.132 ( -0.376 -0.298 0.293) 0.562 ======================= Grid point 56 (26/40) ======================= q-point: (-0.17 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( -7.075 -0.553 0.664) 7.127 0.500 ( -5.134 -0.395 5.082) 7.234 0.619 ( 2.100 0.220 -0.317) 2.135 0.688 ( 2.383 1.045 -0.990) 2.785 0.714 ( 2.183 0.057 0.408) 2.222 0.726 ( 0.147 0.256 -2.047) 2.069 0.751 ( 0.270 -1.342 1.850) 2.301 0.791 ( 2.376 1.378 -0.986) 2.919 0.802 ( -0.042 -0.272 4.034) 4.044 0.875 ( -0.543 0.455 1.053) 1.270 0.901 ( -1.695 -0.326 -0.255) 1.745 0.948 ( -0.831 -0.102 1.416) 1.645 0.968 ( -0.094 -1.471 0.178) 1.485 1.018 ( -1.228 0.985 -1.032) 1.882 1.036 ( -4.394 -0.582 -0.313) 4.444 1.070 ( -0.896 -1.282 1.200) 1.972 1.091 ( -0.656 -0.044 0.096) 0.665 1.110 ( 0.322 0.053 -2.434) 2.455 1.132 ( 0.398 1.638 -1.689) 2.386 1.181 ( -0.037 0.212 -1.264) 1.282 1.227 ( -0.293 0.067 -1.623) 1.651 1.235 ( 1.323 0.373 -0.537) 1.476 1.262 ( -0.988 -0.400 -1.444) 1.795 1.313 ( 0.316 -0.790 0.572) 1.025 1.425 ( 0.717 -1.464 0.387) 1.676 1.471 ( 0.374 -0.999 1.793) 2.086 1.500 ( 0.500 0.369 -0.375) 0.726 1.563 ( 2.894 2.435 -1.671) 4.135 1.618 ( 0.357 -1.677 0.695) 1.850 1.645 ( 2.624 1.665 0.994) 3.263 1.672 ( -0.481 0.929 -1.222) 1.608 1.691 ( 0.524 -1.953 0.134) 2.026 1.816 ( 1.572 -1.559 -1.211) 2.523 1.850 ( 0.959 2.048 -0.229) 2.273 1.918 ( 0.297 -0.175 -1.648) 1.684 2.042 ( -0.411 0.610 0.516) 0.898 2.046 ( -2.278 -0.171 0.950) 2.474 2.083 ( -0.533 0.564 0.527) 0.938 2.163 ( 0.469 0.339 0.165) 0.601 2.185 ( 1.124 -0.238 -0.745) 1.370 2.231 ( -1.721 1.717 1.898) 3.084 2.250 ( -3.154 0.402 -3.105) 4.444 2.294 ( 1.404 -1.468 2.032) 2.873 2.319 ( 0.113 1.399 -0.314) 1.438 2.440 ( 2.725 -0.803 -0.888) 2.976 2.445 ( 0.372 -0.111 0.981) 1.056 3.065 ( 0.522 0.307 -0.048) 0.607 3.083 ( 0.416 -0.712 -0.182) 0.844 3.108 ( -0.646 0.858 0.004) 1.074 3.169 ( 0.456 0.325 -0.230) 0.606 3.230 ( 0.040 -0.043 -0.097) 0.113 3.254 ( 0.544 0.173 -0.784) 0.970 4.066 ( -0.011 0.004 0.339) 0.339 4.124 ( -0.273 -0.296 0.098) 0.414 ======================= Grid point 59 (27/40) ======================= q-point: ( 0.33 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( -3.366 1.307 3.824) 5.259 0.586 ( 0.045 -0.461 2.177) 2.226 0.606 ( 0.379 3.062 0.821) 3.193 0.696 ( 2.370 -0.282 -1.889) 3.043 0.697 ( 1.170 -1.022 -3.225) 3.580 0.728 ( -1.963 -2.857 -2.345) 4.185 0.746 ( 0.789 0.197 -1.490) 1.697 0.758 ( 1.097 -0.578 -1.305) 1.800 0.819 ( 0.526 0.236 -2.076) 2.154 0.843 ( 1.289 -0.284 0.752) 1.519 0.898 ( -0.273 2.133 -0.963) 2.356 0.916 ( -0.743 0.752 -1.710) 2.011 0.956 ( -1.384 1.242 1.073) 2.147 0.990 ( -1.987 0.500 0.238) 2.063 1.003 ( 0.890 0.743 1.666) 2.030 1.029 ( -0.433 2.063 0.835) 2.268 1.064 ( -1.660 2.014 -2.147) 3.380 1.103 ( -1.754 1.016 -0.474) 2.082 1.149 ( -0.037 0.238 3.210) 3.219 1.183 ( -0.642 1.484 0.691) 1.758 1.216 ( 0.539 0.981 0.392) 1.186 1.265 ( -1.439 0.617 4.387) 4.658 1.307 ( 1.472 -1.845 -0.376) 2.390 1.342 ( -0.132 -0.788 -1.339) 1.559 1.361 ( 0.065 0.121 -0.648) 0.663 1.501 ( 1.704 -3.359 1.387) 4.013 1.553 ( 1.407 -3.203 1.130) 3.676 1.608 ( 1.394 -0.080 1.808) 2.285 1.616 ( 2.169 -1.001 -0.275) 2.405 1.658 ( 0.737 -1.946 1.651) 2.656 1.690 ( -0.691 -1.596 -0.657) 1.859 1.761 ( -0.287 -2.946 -3.370) 4.485 1.782 ( 0.576 -0.701 -0.761) 1.185 1.816 ( -2.557 0.471 -0.954) 2.769 1.856 ( 1.543 2.394 0.198) 2.855 2.007 ( -0.978 1.499 0.105) 1.792 2.049 ( -0.654 0.732 0.526) 1.114 2.068 ( -0.072 0.804 -1.359) 1.581 2.088 ( -1.731 2.005 -1.020) 2.839 2.168 ( -1.254 1.682 -0.615) 2.186 2.215 ( -0.258 -0.244 2.100) 2.130 2.254 ( -0.742 -0.648 1.702) 1.967 2.292 ( 0.166 0.161 -0.642) 0.682 2.362 ( -0.399 -0.293 -1.941) 2.003 2.397 ( -0.116 2.192 -0.907) 2.375 2.505 ( 2.276 -2.945 -1.308) 3.946 3.070 ( -0.058 -0.579 -0.311) 0.659 3.082 ( 0.778 -0.280 -0.155) 0.841 3.116 ( -1.464 0.494 -0.882) 1.779 3.123 ( -0.058 1.031 0.317) 1.081 3.220 ( -0.523 0.938 -0.057) 1.076 3.230 ( -0.137 0.330 -0.422) 0.553 4.081 ( 0.440 -0.697 -0.478) 0.953 4.134 ( 0.183 -0.163 0.781) 0.819 ======================= Grid point 60 (28/40) ======================= q-point: ( 0.50 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( -0.616 1.145 3.978) 4.185 0.589 ( -0.447 -1.598 1.862) 2.494 0.634 ( -1.065 -2.067 -1.512) 2.773 0.651 ( 0.574 1.324 -0.809) 1.655 0.686 ( 0.572 0.128 -3.034) 3.090 0.727 ( 2.168 0.148 -1.740) 2.784 0.739 ( 0.305 0.844 -2.333) 2.500 0.757 ( -0.867 -0.068 0.839) 1.208 0.797 ( -1.745 0.556 -0.409) 1.876 0.852 ( 0.458 1.016 -2.322) 2.576 0.900 ( 1.123 1.170 -0.217) 1.636 0.939 ( -0.528 1.984 -0.544) 2.124 0.970 ( -1.319 1.053 1.502) 2.260 0.983 ( 1.799 0.798 0.915) 2.170 1.036 ( -0.110 1.355 0.504) 1.449 1.049 ( 0.751 0.976 -0.759) 1.447 1.068 ( -0.317 3.422 1.462) 3.734 1.076 ( -0.274 0.615 0.295) 0.735 1.154 ( -0.382 0.763 -1.494) 1.720 1.199 ( 0.079 0.543 0.702) 0.891 1.222 ( 0.052 0.400 -0.553) 0.685 1.274 ( -0.997 -2.686 -0.431) 2.897 1.289 ( 0.253 -1.809 -0.490) 1.891 1.335 ( -0.233 -0.043 -0.802) 0.837 1.380 ( 0.859 1.990 4.773) 5.242 1.494 ( -0.440 -4.514 0.651) 4.582 1.541 ( 0.671 -3.707 0.894) 3.872 1.593 ( -1.343 -2.347 0.980) 2.876 1.615 ( -1.198 -3.186 0.343) 3.421 1.660 ( 2.493 0.515 1.617) 3.016 1.682 ( -0.869 -2.284 -2.798) 3.715 1.712 ( -0.553 0.576 -0.031) 0.799 1.776 ( -0.426 0.153 -0.260) 0.522 1.808 ( 0.888 0.178 -1.308) 1.591 1.897 ( 1.133 1.586 -0.665) 2.059 2.005 ( -0.708 1.398 0.189) 1.578 2.052 ( 0.845 0.728 0.365) 1.174 2.078 ( 0.560 1.118 0.247) 1.274 2.089 ( -0.321 1.783 -0.476) 1.873 2.164 ( -1.084 1.012 0.807) 1.689 2.222 ( -0.334 -0.786 1.899) 2.082 2.258 ( 0.262 -0.809 1.546) 1.765 2.298 ( 0.894 0.280 -0.531) 1.077 2.333 ( -0.428 0.242 -1.785) 1.851 2.403 ( -0.824 2.334 -1.585) 2.939 2.492 ( 0.498 -2.030 -1.456) 2.547 3.061 ( 0.140 -0.593 -0.093) 0.617 3.088 ( -1.389 0.180 -0.358) 1.446 3.102 ( 1.581 0.008 0.034) 1.582 3.132 ( -0.364 1.071 0.010) 1.131 3.222 ( -0.128 0.592 -0.072) 0.610 3.234 ( 0.180 0.826 -0.362) 0.919 4.075 ( -0.029 -0.478 -0.296) 0.563 4.139 ( 0.012 -0.380 0.456) 0.594 ======================= Grid point 61 (29/40) ======================= q-point: (-0.33 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 0.221 -2.346 1.634) 2.867 0.575 ( 0.790 -2.370 -2.777) 3.736 0.603 ( -0.651 1.942 2.331) 3.103 0.665 ( -1.657 1.385 0.661) 2.258 0.688 ( 0.645 1.237 -2.060) 2.488 0.710 ( -0.553 1.967 -1.316) 2.431 0.735 ( -0.614 -0.006 -2.140) 2.227 0.752 ( 0.262 -0.283 1.254) 1.312 0.797 ( -0.221 0.948 1.150) 1.507 0.866 ( 1.523 0.060 0.370) 1.569 0.911 ( 0.444 1.251 -0.487) 1.414 0.947 ( -0.155 0.321 -0.061) 0.361 0.966 ( -0.057 -1.021 -0.129) 1.031 1.004 ( -0.840 0.799 1.601) 1.977 1.054 ( 0.816 0.105 0.397) 0.913 1.070 ( 1.182 0.015 -0.945) 1.513 1.103 ( 0.957 3.029 -0.294) 3.190 1.117 ( 1.068 1.309 0.088) 1.691 1.160 ( 1.437 0.691 0.474) 1.663 1.185 ( -0.717 -1.264 -1.496) 2.086 1.206 ( -1.739 -0.569 -1.204) 2.190 1.229 ( -0.431 -0.955 -0.485) 1.155 1.286 ( 1.279 -0.473 -0.197) 1.378 1.316 ( -1.047 -0.131 -0.910) 1.393 1.422 ( -1.222 -2.931 -0.583) 3.228 1.466 ( 1.043 0.671 4.230) 4.408 1.535 ( 0.329 -2.498 1.218) 2.798 1.557 ( -2.192 -0.333 0.189) 2.225 1.596 ( 0.479 -1.438 0.174) 1.526 1.622 ( -1.430 -1.020 -0.602) 1.857 1.679 ( -1.197 -1.146 -0.311) 1.687 1.720 ( -0.884 1.500 0.711) 1.881 1.774 ( 1.270 0.832 0.785) 1.709 1.803 ( 0.302 -0.622 -1.267) 1.444 1.909 ( 0.310 0.683 -1.582) 1.751 2.029 ( 1.133 1.248 0.701) 1.826 2.075 ( 0.695 -0.925 0.243) 1.182 2.095 ( 0.456 0.871 -1.156) 1.518 2.113 ( 1.355 1.995 0.924) 2.583 2.166 ( -1.088 1.483 1.588) 2.430 2.226 ( 0.520 -1.376 1.295) 1.960 2.267 ( 0.584 -1.147 0.579) 1.411 2.319 ( 1.616 -0.446 0.785) 1.851 2.332 ( 1.094 1.080 -1.345) 2.043 2.383 ( -2.859 2.610 -1.661) 4.213 2.463 ( -0.625 -1.295 -0.803) 1.647 3.062 ( 0.120 -0.092 0.349) 0.380 3.071 ( -0.399 0.076 -0.388) 0.562 3.126 ( 0.869 0.243 -0.533) 1.048 3.137 ( 0.120 0.811 0.693) 1.073 3.227 ( 0.026 0.449 0.290) 0.535 3.240 ( 0.250 0.376 -0.491) 0.667 4.069 ( -0.123 -0.116 -0.042) 0.174 4.135 ( -0.222 -0.485 0.063) 0.537 ======================= Grid point 62 (30/40) ======================= q-point: (-0.17 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( -3.895 0.599 1.880) 4.367 0.560 ( 2.383 -0.902 -2.380) 3.486 0.631 ( -3.798 1.277 3.030) 5.023 0.635 ( 1.751 -0.061 -2.054) 2.700 0.685 ( 0.836 -0.248 -0.933) 1.277 0.710 ( 0.022 0.101 -1.806) 1.809 0.741 ( 0.794 0.705 0.593) 1.216 0.782 ( 1.114 1.261 0.804) 1.865 0.814 ( 0.772 0.018 2.095) 2.233 0.883 ( -0.210 -0.196 0.170) 0.334 0.937 ( -1.093 -1.584 0.975) 2.157 0.942 ( 1.941 0.607 0.116) 2.037 0.952 ( -0.036 -0.656 -0.546) 0.855 1.011 ( 0.728 1.801 -1.504) 2.457 1.049 ( -0.063 -1.772 -1.702) 2.458 1.067 ( -0.310 -1.680 0.587) 1.806 1.121 ( 0.441 0.030 -0.594) 0.741 1.135 ( -1.046 1.707 0.456) 2.053 1.149 ( -2.675 -0.495 2.362) 3.602 1.169 ( 0.769 -1.578 -0.203) 1.767 1.201 ( 0.988 1.454 -1.801) 2.516 1.208 ( -0.222 -0.833 -1.802) 1.997 1.279 ( -1.414 -1.720 1.277) 2.567 1.319 ( 1.135 1.341 0.718) 1.898 1.411 ( -0.587 0.074 1.324) 1.450 1.472 ( -1.077 -0.427 -0.117) 1.164 1.498 ( -0.722 -1.272 -1.330) 1.977 1.546 ( 0.144 0.970 0.768) 1.246 1.594 ( -0.298 -1.180 -0.473) 1.306 1.639 ( 2.106 2.126 0.587) 3.049 1.660 ( 0.992 -1.501 0.558) 1.883 1.701 ( -2.379 1.806 -1.033) 3.161 1.792 ( 0.183 0.085 0.910) 0.932 1.838 ( 2.091 1.282 0.140) 2.457 1.894 ( 0.183 -0.702 -1.475) 1.644 2.047 ( -0.388 -0.685 -0.430) 0.897 2.077 ( 0.974 -0.169 0.487) 1.103 2.093 ( -0.448 1.562 -0.764) 1.796 2.161 ( 0.738 0.679 1.523) 1.823 2.186 ( -0.274 1.766 1.312) 2.217 2.233 ( 0.582 -1.376 -0.019) 1.494 2.263 ( 0.650 -1.309 -1.055) 1.802 2.319 ( -2.817 2.322 -1.943) 4.135 2.351 ( -0.436 -0.744 2.391) 2.541 2.368 ( 2.349 0.720 -1.365) 2.811 2.444 ( -0.051 -0.701 0.387) 0.802 3.063 ( -0.065 0.288 -0.191) 0.351 3.073 ( 0.390 0.090 0.196) 0.446 3.125 ( -0.516 0.278 -0.109) 0.596 3.159 ( 0.820 0.513 0.102) 0.972 3.232 ( 0.031 0.101 -0.027) 0.109 3.242 ( 0.167 0.080 -0.026) 0.187 4.068 ( -0.003 0.026 -0.010) 0.028 4.126 ( -0.276 -0.397 0.022) 0.484 ======================= Grid point 66 (31/40) ======================= q-point: ( 0.33 -0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 4.082 -1.144 1.191) 4.403 0.606 ( -0.539 -1.097 -0.194) 1.237 0.611 ( 4.049 -0.833 -0.802) 4.210 0.657 ( -0.440 1.530 0.099) 1.595 0.673 ( -0.459 1.138 0.483) 1.318 0.723 ( -2.036 -1.743 -1.149) 2.916 0.740 ( -1.768 -0.239 -1.726) 2.482 0.765 ( -1.388 0.813 0.346) 1.645 0.796 ( 0.418 1.801 -1.015) 2.109 0.846 ( 1.968 0.638 3.254) 3.856 0.923 ( -0.638 0.433 0.793) 1.106 0.936 ( -1.537 1.200 -1.369) 2.383 0.976 ( 0.076 -0.856 0.828) 1.193 0.987 ( 0.059 -1.074 -0.616) 1.239 1.052 ( -1.807 1.585 1.736) 2.965 1.063 ( -1.731 1.871 -0.839) 2.684 1.094 ( -0.623 0.914 0.518) 1.221 1.116 ( 0.585 1.056 -0.595) 1.346 1.168 ( 0.189 0.863 -0.997) 1.333 1.172 ( 2.568 -1.288 0.472) 2.911 1.216 ( 0.607 -0.463 0.173) 0.783 1.258 ( 0.021 -1.492 -3.851) 4.130 1.287 ( 0.191 1.137 0.323) 1.197 1.333 ( 0.270 -1.104 -0.937) 1.473 1.401 ( -2.226 1.191 2.332) 3.437 1.464 ( 1.094 -0.934 2.242) 2.664 1.509 ( 1.575 -2.267 1.004) 2.938 1.578 ( 0.256 0.057 0.321) 0.414 1.600 ( 2.192 0.158 0.105) 2.200 1.629 ( 0.281 -0.847 -0.127) 0.901 1.703 ( -0.604 -3.502 -2.644) 4.429 1.717 ( -3.217 -1.833 0.672) 3.763 1.768 ( 1.156 0.844 0.915) 1.698 1.847 ( -1.912 1.129 -3.402) 4.062 1.869 ( -0.310 0.893 1.018) 1.389 2.025 ( 0.131 0.264 1.032) 1.073 2.062 ( 0.425 -0.103 0.756) 0.874 2.076 ( -0.397 1.822 -0.607) 1.961 2.137 ( -2.242 2.356 -0.509) 3.292 2.198 ( -0.993 1.329 -0.847) 1.863 2.230 ( 0.160 -0.893 1.550) 1.796 2.252 ( 0.298 -1.718 2.077) 2.711 2.305 ( 0.194 1.273 -0.597) 1.419 2.340 ( 0.950 0.459 -1.748) 2.042 2.401 ( -0.446 -0.149 -1.587) 1.655 2.454 ( 0.360 -1.012 0.281) 1.110 3.065 ( -0.112 -0.218 -0.042) 0.248 3.072 ( -0.112 -0.219 -0.306) 0.393 3.122 ( 0.420 0.778 -0.160) 0.898 3.146 ( -1.297 0.421 -0.113) 1.368 3.228 ( -0.160 0.102 -0.001) 0.189 3.242 ( -0.719 0.606 -0.334) 0.998 4.069 ( 0.303 -0.244 -0.054) 0.393 4.132 ( 0.348 -0.283 0.320) 0.551 ======================= Grid point 67 (32/40) ======================= q-point: (-0.50 -0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( -0.022 -2.034 1.039) 2.284 0.577 ( 0.221 -3.645 -1.547) 3.966 0.620 ( -1.086 0.411 0.269) 1.192 0.653 ( 0.846 -0.119 -2.247) 2.403 0.681 ( 0.558 2.342 1.158) 2.672 0.693 ( 0.157 0.603 -0.283) 0.685 0.732 ( 0.314 1.989 -1.504) 2.513 0.765 ( -0.312 0.220 0.719) 0.814 0.819 ( 0.427 1.903 -1.147) 2.262 0.879 ( -0.832 -0.734 2.928) 3.131 0.913 ( -2.307 2.858 -0.962) 3.796 0.945 ( 1.081 1.935 -1.239) 2.539 0.971 ( 0.824 -0.866 0.641) 1.356 0.991 ( 1.313 -0.900 1.168) 1.975 1.042 ( -2.258 1.143 0.567) 2.594 1.071 ( 0.196 0.737 1.248) 1.463 1.098 ( -1.185 1.384 0.164) 1.829 1.115 ( -0.489 0.873 -0.811) 1.288 1.142 ( -0.736 -0.869 0.051) 1.140 1.201 ( -0.337 -0.756 -3.243) 3.347 1.206 ( 1.196 -0.056 0.125) 1.204 1.238 ( 1.542 -1.869 -0.349) 2.448 1.288 ( -1.570 0.603 -0.825) 1.873 1.325 ( 0.561 -0.178 -1.007) 1.166 1.410 ( 0.934 0.537 1.931) 2.211 1.471 ( -1.130 -3.493 0.955) 3.793 1.510 ( 1.022 -2.253 2.124) 3.260 1.568 ( 0.224 -2.340 -1.397) 2.734 1.623 ( -0.544 0.925 -1.720) 2.028 1.638 ( 2.446 -1.596 0.986) 3.083 1.667 ( -1.150 -0.715 1.093) 1.740 1.686 ( 1.901 0.005 -0.324) 1.928 1.787 ( -0.213 0.267 1.051) 1.105 1.815 ( -0.848 1.603 -0.710) 1.948 1.892 ( 0.726 1.138 -0.011) 1.350 2.035 ( -1.121 0.679 0.160) 1.321 2.062 ( -0.205 0.814 1.286) 1.536 2.091 ( 0.060 0.255 -0.186) 0.321 2.119 ( -1.886 2.230 0.202) 2.927 2.182 ( -0.616 0.158 -0.891) 1.094 2.237 ( -0.103 -0.689 1.809) 1.939 2.260 ( -0.313 -1.343 2.254) 2.642 2.310 ( -0.201 -0.534 -2.800) 2.857 2.314 ( -1.206 1.139 0.564) 1.752 2.411 ( 1.753 2.192 -2.257) 3.601 2.454 ( 0.584 -1.139 0.144) 1.288 3.058 ( -0.167 -0.133 0.071) 0.225 3.080 ( 0.996 0.111 -0.043) 1.003 3.110 ( -1.409 0.092 -0.323) 1.449 3.148 ( -0.110 0.932 0.417) 1.027 3.229 ( -0.048 0.279 0.239) 0.370 3.237 ( -0.207 0.608 -0.377) 0.745 4.069 ( 0.114 -0.149 -0.074) 0.201 4.134 ( 0.214 -0.495 0.059) 0.542 ======================= Grid point 68 (33/40) ======================= q-point: (-0.33 -0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( 0.857 -5.680 -2.876) 6.424 0.548 ( 0.145 -1.991 -0.833) 2.163 0.627 ( 0.798 0.067 -0.702) 1.065 0.672 ( 0.908 1.976 0.430) 2.217 0.686 ( -0.994 1.287 -1.157) 1.996 0.723 ( 0.739 2.489 1.180) 2.852 0.741 ( -0.973 0.969 -0.001) 1.374 0.791 ( 1.220 0.627 1.166) 1.800 0.819 ( -0.400 1.756 -1.133) 2.127 0.860 ( -2.661 1.429 -1.870) 3.552 0.903 ( 1.328 -0.582 0.268) 1.474 0.950 ( -0.724 0.093 -0.219) 0.762 0.982 ( -1.432 -1.199 1.520) 2.408 1.009 ( 1.581 -0.875 -1.360) 2.262 1.048 ( -0.673 1.814 2.501) 3.162 1.076 ( -0.878 -1.761 -0.380) 2.005 1.094 ( -0.314 -2.583 -0.468) 2.644 1.099 ( 1.652 1.165 0.971) 2.242 1.133 ( 1.218 -0.810 -2.591) 2.976 1.168 ( -0.481 -1.056 0.890) 1.462 1.221 ( -0.067 0.622 -0.709) 0.946 1.235 ( -1.809 -1.028 -0.002) 2.081 1.260 ( 1.476 -0.107 0.540) 1.575 1.323 ( -0.350 -0.198 -0.232) 0.464 1.440 ( -1.344 1.471 1.399) 2.434 1.461 ( 2.094 0.277 0.986) 2.331 1.509 ( 0.551 -2.046 -1.052) 2.366 1.559 ( 0.876 -1.294 0.535) 1.651 1.600 ( -1.458 2.053 -0.537) 2.575 1.634 ( -1.217 -0.943 0.971) 1.820 1.702 ( 2.225 0.701 0.373) 2.362 1.712 ( 1.223 -0.558 0.139) 1.352 1.798 ( -1.642 1.382 0.898) 2.327 1.810 ( -0.823 0.899 1.098) 1.640 1.904 ( -0.350 0.576 -0.517) 0.850 2.032 ( 0.328 0.691 0.645) 1.001 2.057 ( -0.691 -1.419 -0.764) 1.754 2.087 ( 0.257 0.548 -1.165) 1.312 2.134 ( -0.040 2.443 1.599) 2.920 2.185 ( 1.040 0.200 0.628) 1.231 2.223 ( -1.026 -2.864 1.281) 3.301 2.257 ( 0.895 -1.101 0.748) 1.604 2.289 ( -0.963 0.307 -0.993) 1.417 2.325 ( 1.119 1.040 -0.839) 1.743 2.433 ( -0.900 3.086 -1.018) 3.372 2.452 ( 0.313 -0.896 0.083) 0.953 3.061 ( 0.203 0.332 0.246) 0.460 3.087 ( -1.242 0.146 -0.132) 1.257 3.102 ( 1.399 -0.002 0.015) 1.399 3.156 ( -0.339 0.789 0.564) 1.028 3.231 ( -0.018 0.026 -0.134) 0.138 3.242 ( -0.038 0.644 0.461) 0.793 4.069 ( 0.012 0.002 -0.211) 0.212 4.131 ( 0.028 -0.512 -0.107) 0.524 ======================= Grid point 69 (34/40) ======================= q-point: (-0.17 -0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( 4.185 -3.914 -3.956) 6.963 0.522 ( 2.568 -4.718 -2.837) 6.075 0.623 ( -1.299 0.752 -0.303) 1.532 0.675 ( -1.053 1.608 -0.372) 1.958 0.698 ( 0.509 0.652 -0.660) 1.058 0.741 ( -2.083 1.668 0.676) 2.753 0.762 ( -2.153 1.396 0.722) 2.666 0.783 ( 1.048 1.511 1.717) 2.516 0.826 ( -0.127 1.477 -0.601) 1.600 0.846 ( 2.306 -2.097 -3.839) 4.945 0.908 ( -1.117 -2.774 -0.977) 3.146 0.939 ( 0.675 -0.098 1.791) 1.916 0.963 ( -0.723 -0.370 1.148) 1.406 0.983 ( 0.977 -1.495 -1.440) 2.294 1.043 ( 0.683 -3.238 -0.616) 3.366 1.063 ( -0.240 -3.106 0.894) 3.241 1.077 ( -0.335 0.343 2.112) 2.166 1.133 ( 1.315 0.928 -1.854) 2.455 1.152 ( 1.339 1.319 1.257) 2.261 1.190 ( 0.620 0.622 1.128) 1.429 1.201 ( -0.362 1.109 -1.171) 1.653 1.218 ( -1.383 -0.249 2.974) 3.289 1.298 ( 0.931 -0.196 1.684) 1.934 1.314 ( -0.503 0.828 0.060) 0.971 1.450 ( -1.348 -0.960 -1.230) 2.062 1.465 ( 0.015 1.095 0.059) 1.096 1.493 ( -0.635 -0.161 -1.140) 1.314 1.570 ( 0.257 0.294 1.015) 1.088 1.599 ( -0.699 0.698 0.576) 1.144 1.642 ( 0.674 3.315 -0.121) 3.385 1.672 ( -3.145 -0.817 1.122) 3.438 1.761 ( -3.646 1.532 -1.055) 4.093 1.778 ( 3.351 1.420 -0.396) 3.661 1.844 ( 0.778 1.074 4.071) 4.282 1.882 ( -1.229 -0.502 -0.800) 1.550 2.028 ( 0.393 -1.084 -1.346) 1.773 2.049 ( 0.886 -1.237 -0.868) 1.752 2.102 ( 1.347 1.719 0.470) 2.234 2.175 ( 0.770 1.019 0.640) 1.429 2.198 ( 0.282 -2.879 0.379) 2.918 2.213 ( 0.645 0.455 0.837) 1.151 2.261 ( -1.540 0.692 -1.298) 2.130 2.275 ( 2.600 -2.638 0.604) 3.753 2.340 ( 0.148 1.499 -1.391) 2.050 2.422 ( -1.848 1.780 -0.594) 2.633 2.450 ( -0.786 0.229 1.034) 1.319 3.070 ( -0.368 0.460 -0.123) 0.602 3.074 ( -0.032 0.408 0.293) 0.503 3.118 ( 0.742 -0.410 -0.246) 0.883 3.164 ( -0.027 0.767 0.478) 0.904 3.228 ( -0.065 -0.236 0.126) 0.275 3.252 ( -0.155 0.609 0.770) 0.994 4.066 ( 0.003 -0.018 -0.348) 0.348 4.126 ( -0.093 -0.320 -0.111) 0.351 ======================= Grid point 91 (35/40) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 0.000 0.000 7.058) 7.058 0.464 ( 0.000 0.000 7.058) 7.058 0.686 ( -0.000 -0.000 -2.027) 2.027 0.686 ( -0.000 -0.000 -2.027) 2.027 0.733 ( -0.000 -0.000 -0.974) 0.974 0.749 ( -0.000 -0.000 -3.713) 3.713 0.749 ( -0.000 -0.000 -3.713) 3.713 0.826 ( -0.000 -0.000 -1.693) 1.693 0.826 ( -0.000 -0.000 -1.693) 1.693 0.828 ( -0.000 -0.000 -1.923) 1.923 0.876 ( -0.000 -0.000 -3.762) 3.762 0.876 ( -0.000 -0.000 -3.762) 3.762 0.934 ( 0.000 0.000 0.680) 0.680 0.944 ( -0.000 -0.000 -1.440) 1.440 0.944 ( -0.000 -0.000 -1.440) 1.440 0.980 ( 0.000 0.000 2.208) 2.208 1.059 ( 0.000 0.000 1.184) 1.184 1.059 ( 0.000 0.000 1.184) 1.184 1.139 ( -0.000 -0.000 -0.485) 0.485 1.193 ( 0.000 0.000 13.312) 13.312 1.202 ( 0.000 0.000 -0.112) 0.112 1.202 ( 0.000 -0.000 -0.112) 0.112 1.358 ( -0.000 -0.000 -1.449) 1.449 1.358 ( -0.000 -0.000 -1.449) 1.449 1.408 ( 0.000 0.000 1.575) 1.575 1.605 ( 0.000 0.000 2.235) 2.235 1.615 ( 0.000 0.000 1.728) 1.728 1.615 ( 0.000 0.000 1.728) 1.728 1.672 ( -0.000 -0.000 -2.810) 2.810 1.688 ( 0.000 0.000 1.612) 1.612 1.688 ( 0.000 0.000 1.612) 1.612 1.727 ( -0.000 -0.000 -1.525) 1.525 1.813 ( -0.000 -0.000 -2.339) 2.339 1.813 ( -0.000 -0.000 -2.339) 2.339 1.906 ( 0.000 0.000 0.393) 0.393 1.961 ( 0.000 0.000 0.637) 0.637 1.961 ( 0.000 0.000 0.637) 0.637 2.053 ( -0.000 -0.000 -1.689) 1.689 2.053 ( -0.000 -0.000 -1.689) 1.689 2.138 ( -0.000 -0.000 -0.266) 0.266 2.223 ( 0.000 0.000 2.693) 2.693 2.223 ( 0.000 0.000 2.693) 2.693 2.313 ( -0.000 -0.000 -2.302) 2.302 2.358 ( -0.000 -0.000 -1.407) 1.407 2.358 ( -0.000 -0.000 -1.407) 1.407 2.580 ( -0.000 -0.000 -3.832) 3.832 3.083 ( 0.000 -0.000 -0.039) 0.039 3.083 ( 0.000 -0.000 -0.039) 0.039 3.102 ( 0.000 0.000 0.162) 0.162 3.102 ( 0.000 0.000 0.162) 0.162 3.190 ( -0.000 -0.000 -0.072) 0.072 3.226 ( -0.000 -0.000 -0.949) 0.949 4.101 ( -0.000 -0.000 -1.414) 1.414 4.139 ( 0.000 0.000 1.338) 1.338 ======================= Grid point 92 (36/40) ======================= q-point: ( 0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 2.634 -0.133 5.377) 5.989 0.573 ( 2.220 2.090 3.838) 4.902 0.635 ( -2.892 -0.410 0.013) 2.921 0.670 ( -0.858 -0.932 -2.048) 2.408 0.697 ( -1.148 -1.343 -2.422) 2.998 0.711 ( 0.059 -0.621 -2.939) 3.004 0.738 ( 0.804 0.553 -2.903) 3.063 0.768 ( -1.648 -0.901 -1.228) 2.244 0.819 ( -1.845 2.535 -2.866) 4.248 0.831 ( 2.702 -0.421 -2.138) 3.471 0.846 ( 0.362 0.546 -1.217) 1.382 0.878 ( 2.332 0.887 -2.131) 3.281 0.931 ( 1.191 0.681 -0.291) 1.402 0.976 ( 2.861 1.497 -0.439) 3.259 0.996 ( 3.057 1.433 1.560) 3.719 1.002 ( 0.464 0.022 1.799) 1.858 1.054 ( -1.602 0.018 1.212) 2.008 1.084 ( 1.198 0.120 0.333) 1.249 1.140 ( 0.911 0.338 -0.679) 1.185 1.196 ( -0.412 0.008 0.578) 0.710 1.207 ( 0.195 0.201 0.574) 0.639 1.313 ( 0.035 0.304 6.108) 6.116 1.332 ( -1.502 -1.081 0.542) 1.929 1.339 ( -0.742 -0.983 -0.317) 1.271 1.375 ( -1.397 -0.609 0.004) 1.524 1.582 ( -1.959 -2.290 -0.707) 3.096 1.589 ( -3.568 0.225 1.978) 4.086 1.615 ( -1.079 -1.666 1.329) 2.389 1.651 ( -0.325 -0.847 1.336) 1.614 1.670 ( -2.154 -2.228 0.302) 3.113 1.726 ( 0.825 1.430 0.737) 1.808 1.762 ( -0.587 -2.155 -2.500) 3.353 1.764 ( 2.162 2.956 -1.887) 4.120 1.784 ( -0.851 -1.107 -2.219) 2.622 1.875 ( -2.139 1.272 0.537) 2.546 1.987 ( 1.695 -0.293 0.568) 1.811 2.016 ( 2.949 1.746 0.623) 3.483 2.049 ( 0.696 0.932 -1.459) 1.866 2.055 ( 1.299 0.920 -1.134) 1.955 2.149 ( 0.442 -0.400 1.929) 2.019 2.241 ( 0.049 -0.157 3.093) 3.097 2.265 ( 0.988 0.748 1.478) 1.928 2.291 ( -0.501 0.401 -1.413) 1.552 2.346 ( 1.415 -0.996 -1.684) 2.414 2.350 ( -0.153 0.887 -2.493) 2.651 2.527 ( -1.882 -0.892 -2.700) 3.410 3.074 ( -0.527 -0.425 -0.051) 0.679 3.088 ( 0.181 0.208 -0.490) 0.562 3.097 ( -0.044 -0.211 0.184) 0.283 3.115 ( 0.877 0.687 0.063) 1.116 3.202 ( 1.070 0.586 -0.187) 1.234 3.222 ( 0.264 0.211 -0.534) 0.632 4.085 ( -0.467 -0.291 -0.755) 0.934 4.146 ( -0.320 -0.178 0.865) 0.939 ======================= Grid point 93 (37/40) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( -4.236 -1.099 1.824) 4.741 0.595 ( -0.148 -1.749 -0.440) 1.809 0.622 ( 0.325 0.831 0.692) 1.129 0.645 ( 0.407 -2.106 -0.082) 2.147 0.659 ( -0.032 0.917 0.929) 1.306 0.694 ( 1.623 0.325 -2.765) 3.222 0.731 ( 0.688 -0.364 -1.043) 1.301 0.772 ( 1.174 1.302 1.422) 2.257 0.799 ( -0.421 1.277 -1.581) 2.075 0.827 ( 0.120 0.497 -0.250) 0.569 0.898 ( 2.028 1.085 -0.380) 2.331 0.918 ( 2.245 1.508 0.253) 2.716 0.981 ( 3.178 1.354 0.724) 3.529 1.008 ( 0.835 -0.063 0.619) 1.042 1.020 ( -1.197 -0.165 -1.009) 1.574 1.054 ( 1.314 1.992 1.195) 2.669 1.067 ( 2.352 0.904 1.088) 2.744 1.100 ( 0.879 0.141 -0.905) 1.270 1.158 ( 0.260 0.240 -0.816) 0.890 1.186 ( -0.959 -0.647 -0.061) 1.158 1.218 ( 0.115 0.449 0.093) 0.473 1.261 ( -1.467 -1.332 -0.575) 2.063 1.280 ( -1.614 -1.237 -0.914) 2.229 1.336 ( -0.433 -0.389 -1.259) 1.387 1.430 ( -0.101 1.316 4.696) 4.877 1.502 ( -2.608 -3.204 -1.566) 4.418 1.537 ( -3.237 -1.068 2.373) 4.154 1.593 ( -0.948 -1.317 0.666) 1.754 1.606 ( -2.202 -2.487 -0.298) 3.335 1.651 ( -0.952 0.870 0.419) 1.356 1.711 ( -0.040 -2.105 -1.809) 2.776 1.735 ( -1.050 -0.347 -1.658) 1.993 1.768 ( 1.014 1.655 0.649) 2.047 1.800 ( 1.519 0.953 -1.672) 2.452 1.883 ( 0.092 1.917 0.246) 1.935 2.015 ( 1.478 0.296 -0.101) 1.510 2.060 ( 0.456 0.474 0.005) 0.658 2.067 ( 0.621 0.556 1.022) 1.319 2.091 ( 2.406 1.486 -0.577) 2.886 2.172 ( 1.073 -0.548 1.235) 1.725 2.260 ( -0.965 0.672 1.247) 1.714 2.273 ( 0.855 -0.557 -1.094) 1.496 2.293 ( -0.996 0.310 0.694) 1.253 2.318 ( -0.213 -0.950 -1.630) 1.899 2.373 ( 2.601 1.271 -0.748) 2.990 2.475 ( -1.567 -0.605 -0.558) 1.770 3.062 ( -0.171 -0.451 -0.097) 0.492 3.086 ( -0.626 1.171 -0.283) 1.357 3.100 ( 0.821 -1.087 0.042) 1.363 3.138 ( 0.949 0.940 -0.209) 1.352 3.222 ( 0.726 0.212 0.222) 0.788 3.229 ( 0.696 0.631 -0.483) 1.056 4.072 ( -0.342 -0.219 -0.105) 0.420 4.141 ( -0.536 -0.309 0.308) 0.691 ======================= Grid point 98 (38/40) ======================= q-point: ( 0.50 0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( -0.700 0.449 4.871) 4.942 0.601 ( 0.410 2.218 0.729) 2.370 0.644 ( 0.882 -1.498 0.823) 1.924 0.659 ( -0.284 -0.575 -0.860) 1.072 0.676 ( -0.895 -1.388 -3.221) 3.619 0.697 ( 0.559 -0.802 -2.436) 2.625 0.719 ( -0.441 1.336 -0.153) 1.415 0.754 ( -0.530 -0.529 -0.486) 0.893 0.778 ( 0.502 0.159 -2.138) 2.202 0.820 ( 1.781 0.284 -1.256) 2.198 0.844 ( -0.609 3.575 -2.630) 4.480 0.871 ( -0.676 3.578 -0.848) 3.739 0.940 ( 0.487 1.898 -0.892) 2.153 0.954 ( -0.529 2.035 0.711) 2.219 1.008 ( 0.042 2.857 1.726) 3.338 1.030 ( -0.376 1.190 2.060) 2.408 1.062 ( 0.934 -1.791 0.093) 2.022 1.081 ( -0.643 -0.495 0.629) 1.027 1.132 ( -0.010 0.673 -0.363) 0.764 1.202 ( -0.238 0.150 0.320) 0.426 1.209 ( 0.467 0.688 -0.143) 0.844 1.322 ( 0.041 -2.005 -0.665) 2.113 1.334 ( -0.294 -0.664 -0.090) 0.731 1.340 ( -0.124 -3.984 -1.290) 4.189 1.408 ( 0.308 0.854 6.715) 6.776 1.567 ( -0.617 -1.913 -3.219) 3.795 1.592 ( 0.505 -2.879 1.845) 3.457 1.652 ( 0.574 -0.044 1.175) 1.309 1.669 ( -2.165 -2.709 0.357) 3.486 1.679 ( 1.797 -1.782 -0.193) 2.538 1.701 ( -1.656 -1.348 0.287) 2.154 1.720 ( 0.538 -1.231 0.345) 1.387 1.763 ( 0.582 1.351 -0.960) 1.756 1.772 ( -0.034 0.454 -2.089) 2.138 1.889 ( 0.972 -0.940 -0.102) 1.356 1.978 ( -0.703 1.164 0.843) 1.600 2.029 ( -0.149 2.722 0.211) 2.734 2.038 ( 0.692 1.904 -0.894) 2.215 2.048 ( -0.182 1.998 -0.624) 2.101 2.175 ( -0.425 -0.181 3.290) 3.322 2.251 ( 0.175 -0.690 -0.142) 0.726 2.278 ( -0.644 0.001 1.351) 1.497 2.287 ( 1.095 0.840 1.559) 2.082 2.314 ( -0.214 -0.294 -2.383) 2.410 2.344 ( -0.372 1.805 -2.571) 3.163 2.509 ( 0.105 -1.344 -1.767) 2.222 3.075 ( 0.283 -0.776 -0.013) 0.827 3.083 ( -0.706 0.049 -0.154) 0.724 3.101 ( 0.739 -0.091 -0.099) 0.751 3.113 ( -0.331 0.966 0.205) 1.041 3.201 ( -0.019 1.344 -0.150) 1.352 3.218 ( 0.038 0.398 -0.325) 0.516 4.080 ( -0.009 -0.377 -0.397) 0.547 4.151 ( 0.003 -0.430 0.444) 0.618 ======================= Grid point 99 (39/40) ======================= q-point: (-0.33 -0.50 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( -0.835 -0.086 -0.533) 0.995 0.601 ( 0.891 -1.194 0.579) 1.598 0.628 ( -1.175 -2.573 0.793) 2.938 0.643 ( 0.143 1.351 -2.011) 2.427 0.662 ( 0.000 0.216 2.278) 2.288 0.680 ( -0.882 0.556 1.198) 1.588 0.705 ( -0.411 0.799 -1.440) 1.698 0.769 ( 1.217 -1.161 -0.625) 1.794 0.778 ( 0.785 1.249 0.061) 1.476 0.859 ( 0.708 3.060 -0.112) 3.143 0.875 ( 2.738 2.172 -0.799) 3.585 0.891 ( 0.926 2.143 0.057) 2.335 0.971 ( 0.311 2.231 1.050) 2.485 0.994 ( 1.279 0.870 -0.068) 1.548 1.031 ( -0.697 0.896 -0.158) 1.146 1.055 ( 1.326 1.282 -0.751) 1.992 1.067 ( 2.076 1.167 -1.109) 2.627 1.082 ( -0.367 0.876 1.579) 1.842 1.146 ( 0.541 0.962 -0.078) 1.106 1.200 ( -0.581 -0.322 0.403) 0.777 1.211 ( 0.065 -0.653 -1.134) 1.311 1.271 ( -1.374 -2.916 1.127) 3.414 1.294 ( -1.358 -1.331 -0.126) 1.906 1.327 ( -0.185 -0.682 0.326) 0.778 1.451 ( -0.265 -0.353 -2.148) 2.193 1.516 ( -1.123 -2.154 2.956) 3.826 1.567 ( -1.156 -2.261 -1.725) 3.070 1.609 ( -1.822 -3.457 0.582) 3.951 1.629 ( -2.446 -1.611 0.987) 3.090 1.659 ( 0.299 -1.525 0.733) 1.718 1.695 ( -1.019 -1.080 -0.243) 1.505 1.710 ( -1.027 -0.999 -0.968) 1.729 1.764 ( 1.638 1.078 1.106) 2.251 1.788 ( 0.297 1.184 -1.051) 1.611 1.884 ( 0.440 0.265 -1.420) 1.510 2.005 ( 0.976 1.637 0.705) 2.032 2.061 ( -0.068 1.844 -0.595) 1.938 2.067 ( 1.887 1.690 -0.243) 2.545 2.074 ( 1.160 1.924 0.093) 2.248 2.180 ( -0.563 -0.727 1.334) 1.620 2.248 ( 0.354 -0.157 -0.675) 0.778 2.285 ( -0.007 -0.418 1.073) 1.152 2.302 ( 0.568 0.359 -1.057) 1.253 2.315 ( -1.259 1.363 -1.474) 2.370 2.347 ( 1.725 1.017 1.973) 2.811 2.481 ( -0.806 -1.352 -0.341) 1.610 3.067 ( -0.818 -0.188 0.049) 0.841 3.076 ( 0.725 -0.808 0.037) 1.086 3.108 ( -0.484 1.055 -0.116) 1.166 3.128 ( 1.002 0.651 0.044) 1.196 3.218 ( 0.554 0.952 0.277) 1.136 3.223 ( 0.308 0.557 -0.314) 0.710 4.074 ( -0.182 -0.313 0.021) 0.362 4.146 ( -0.318 -0.545 -0.007) 0.631 ======================= Grid point 141 (40/40) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 0.000 0.000 0.000) 0.000 0.581 ( 0.000 0.000 0.000) 0.000 0.649 ( 0.000 0.000 0.000) 0.000 0.649 ( 0.000 0.000 0.000) 0.000 0.693 ( 0.000 0.000 0.000) 0.000 0.693 ( 0.000 0.000 0.000) 0.000 0.711 ( 0.000 0.000 0.000) 0.000 0.766 ( 0.000 0.000 0.000) 0.000 0.766 ( 0.000 0.000 0.000) 0.000 0.789 ( 0.000 0.000 0.000) 0.000 0.813 ( 0.000 0.000 0.000) 0.000 0.813 ( 0.000 0.000 0.000) 0.000 0.931 ( 0.000 0.000 0.000) 0.000 0.931 ( 0.000 0.000 0.000) 0.000 0.972 ( 0.000 0.000 0.000) 0.000 1.037 ( 0.000 0.000 0.000) 0.000 1.091 ( 0.000 0.000 0.000) 0.000 1.091 ( 0.000 0.000 0.000) 0.000 1.117 ( 0.000 0.000 0.000) 0.000 1.200 ( 0.000 0.000 0.000) 0.000 1.200 ( 0.000 0.000 0.000) 0.000 1.338 ( 0.000 0.000 0.000) 0.000 1.338 ( 0.000 0.000 0.000) 0.000 1.388 ( 0.000 0.000 0.000) 0.000 1.432 ( -0.000 -0.000 -0.000) 0.000 1.560 ( 0.000 0.000 0.000) 0.000 1.652 ( 0.000 0.000 0.000) 0.000 1.652 ( 0.000 0.000 0.000) 0.000 1.657 ( 0.000 0.000 0.000) 0.000 1.706 ( 0.000 0.000 0.000) 0.000 1.737 ( -0.000 -0.000 -0.000) 0.000 1.737 ( -0.000 -0.000 -0.000) 0.000 1.748 ( 0.000 0.000 0.000) 0.000 1.748 ( 0.000 0.000 0.000) 0.000 1.915 ( 0.000 0.000 0.000) 0.000 1.978 ( 0.000 0.000 0.000) 0.000 1.978 ( 0.000 0.000 0.000) 0.000 2.017 ( 0.000 0.000 0.000) 0.000 2.017 ( 0.000 0.000 0.000) 0.000 2.204 ( -0.000 -0.000 -0.000) 0.000 2.239 ( 0.000 0.000 0.000) 0.000 2.297 ( -0.000 -0.000 -0.000) 0.000 2.297 ( -0.000 -0.000 -0.000) 0.000 2.301 ( 0.000 0.000 0.000) 0.000 2.301 ( 0.000 0.000 0.000) 0.000 2.513 ( 0.000 0.000 0.000) 0.000 3.083 ( 0.000 0.000 0.000) 0.000 3.083 ( 0.000 0.000 0.000) 0.000 3.104 ( 0.000 0.000 0.000) 0.000 3.104 ( 0.000 0.000 0.000) 0.000 3.184 ( 0.000 0.000 0.000) 0.000 3.213 ( 0.000 0.000 0.000) 0.000 4.082 ( 0.000 0.000 0.000) 0.000 4.158 ( 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 3/11664 10.0 4.129 4.129 6.082 0.000 -0.000 0.000 3/11664 20.0 1.100 1.100 1.624 0.000 -0.000 0.000 3/11664 30.0 0.616 0.616 0.897 0.000 -0.000 0.000 3/11664 40.0 0.432 0.432 0.623 0.000 -0.000 0.000 3/11664 50.0 0.335 0.335 0.480 0.000 -0.000 0.000 3/11664 60.0 0.274 0.274 0.391 0.000 -0.000 0.000 3/11664 70.0 0.232 0.232 0.331 0.000 -0.000 0.000 3/11664 80.0 0.202 0.202 0.287 0.000 -0.000 0.000 3/11664 90.0 0.179 0.179 0.254 0.000 -0.000 0.000 3/11664 100.0 0.160 0.160 0.227 0.000 -0.000 0.000 3/11664 110.0 0.145 0.145 0.206 0.000 -0.000 0.000 3/11664 120.0 0.133 0.133 0.188 0.000 -0.000 0.000 3/11664 130.0 0.123 0.123 0.174 0.000 -0.000 0.000 3/11664 140.0 0.114 0.114 0.161 0.000 -0.000 0.000 3/11664 150.0 0.106 0.106 0.150 0.000 -0.000 0.000 3/11664 160.0 0.099 0.099 0.141 0.000 -0.000 0.000 3/11664 170.0 0.093 0.093 0.132 0.000 -0.000 0.000 3/11664 180.0 0.088 0.088 0.125 0.000 -0.000 0.000 3/11664 190.0 0.084 0.084 0.118 0.000 -0.000 0.000 3/11664 200.0 0.079 0.079 0.112 0.000 -0.000 0.000 3/11664 210.0 0.076 0.076 0.107 0.000 -0.000 0.000 3/11664 220.0 0.072 0.072 0.102 0.000 -0.000 0.000 3/11664 230.0 0.069 0.069 0.097 0.000 -0.000 0.000 3/11664 240.0 0.066 0.066 0.093 0.000 -0.000 0.000 3/11664 250.0 0.063 0.063 0.090 0.000 -0.000 0.000 3/11664 260.0 0.061 0.061 0.086 0.000 -0.000 0.000 3/11664 270.0 0.059 0.059 0.083 0.000 -0.000 0.000 3/11664 280.0 0.057 0.057 0.080 0.000 -0.000 0.000 3/11664 290.0 0.055 0.055 0.077 0.000 -0.000 0.000 3/11664 300.0 0.053 0.053 0.075 0.000 -0.000 0.000 3/11664 310.0 0.051 0.051 0.072 0.000 -0.000 0.000 3/11664 320.0 0.049 0.049 0.070 0.000 -0.000 0.000 3/11664 330.0 0.048 0.048 0.068 0.000 -0.000 0.000 3/11664 340.0 0.047 0.047 0.066 0.000 -0.000 0.000 3/11664 350.0 0.045 0.045 0.064 0.000 -0.000 0.000 3/11664 360.0 0.044 0.044 0.062 0.000 -0.000 0.000 3/11664 370.0 0.043 0.043 0.060 0.000 -0.000 0.000 3/11664 380.0 0.042 0.042 0.059 0.000 -0.000 0.000 3/11664 390.0 0.041 0.041 0.057 0.000 -0.000 0.000 3/11664 400.0 0.040 0.040 0.056 0.000 -0.000 0.000 3/11664 410.0 0.039 0.039 0.055 0.000 -0.000 0.000 3/11664 420.0 0.038 0.038 0.053 0.000 -0.000 0.000 3/11664 430.0 0.037 0.037 0.052 0.000 -0.000 0.000 3/11664 440.0 0.036 0.036 0.051 0.000 -0.000 0.000 3/11664 450.0 0.035 0.035 0.050 0.000 -0.000 0.000 3/11664 460.0 0.034 0.034 0.049 0.000 -0.000 0.000 3/11664 470.0 0.034 0.034 0.048 0.000 -0.000 0.000 3/11664 480.0 0.033 0.033 0.047 0.000 -0.000 0.000 3/11664 490.0 0.032 0.032 0.046 0.000 -0.000 0.000 3/11664 500.0 0.032 0.032 0.045 0.000 -0.000 0.000 3/11664 510.0 0.031 0.031 0.044 0.000 -0.000 0.000 3/11664 520.0 0.030 0.030 0.043 0.000 -0.000 0.000 3/11664 530.0 0.030 0.030 0.042 0.000 -0.000 0.000 3/11664 540.0 0.029 0.029 0.041 0.000 -0.000 0.000 3/11664 550.0 0.029 0.029 0.041 0.000 -0.000 0.000 3/11664 560.0 0.028 0.028 0.040 0.000 -0.000 0.000 3/11664 570.0 0.028 0.028 0.039 0.000 -0.000 0.000 3/11664 580.0 0.027 0.027 0.039 0.000 -0.000 0.000 3/11664 590.0 0.027 0.027 0.038 0.000 -0.000 0.000 3/11664 600.0 0.026 0.026 0.037 0.000 -0.000 0.000 3/11664 610.0 0.026 0.026 0.037 0.000 -0.000 0.000 3/11664 620.0 0.026 0.026 0.036 0.000 -0.000 0.000 3/11664 630.0 0.025 0.025 0.035 0.000 -0.000 0.000 3/11664 640.0 0.025 0.025 0.035 0.000 -0.000 0.000 3/11664 650.0 0.024 0.024 0.034 0.000 -0.000 0.000 3/11664 660.0 0.024 0.024 0.034 0.000 -0.000 0.000 3/11664 670.0 0.024 0.024 0.033 0.000 -0.000 0.000 3/11664 680.0 0.023 0.023 0.033 0.000 -0.000 0.000 3/11664 690.0 0.023 0.023 0.032 0.000 -0.000 0.000 3/11664 700.0 0.023 0.023 0.032 0.000 -0.000 0.000 3/11664 710.0 0.022 0.022 0.031 0.000 -0.000 0.000 3/11664 720.0 0.022 0.022 0.031 0.000 -0.000 0.000 3/11664 730.0 0.022 0.022 0.031 0.000 -0.000 0.000 3/11664 740.0 0.021 0.021 0.030 0.000 -0.000 0.000 3/11664 750.0 0.021 0.021 0.030 0.000 -0.000 0.000 3/11664 760.0 0.021 0.021 0.029 0.000 -0.000 0.000 3/11664 770.0 0.021 0.021 0.029 0.000 -0.000 0.000 3/11664 780.0 0.020 0.020 0.029 0.000 -0.000 0.000 3/11664 790.0 0.020 0.020 0.028 0.000 -0.000 0.000 3/11664 800.0 0.020 0.020 0.028 0.000 -0.000 0.000 3/11664 810.0 0.020 0.020 0.028 0.000 -0.000 0.000 3/11664 820.0 0.019 0.019 0.027 0.000 -0.000 0.000 3/11664 830.0 0.019 0.019 0.027 0.000 -0.000 0.000 3/11664 840.0 0.019 0.019 0.027 0.000 -0.000 0.000 3/11664 850.0 0.019 0.019 0.026 0.000 -0.000 0.000 3/11664 860.0 0.018 0.018 0.026 0.000 -0.000 0.000 3/11664 870.0 0.018 0.018 0.026 0.000 -0.000 0.000 3/11664 880.0 0.018 0.018 0.025 0.000 -0.000 0.000 3/11664 890.0 0.018 0.018 0.025 0.000 -0.000 0.000 3/11664 900.0 0.018 0.018 0.025 0.000 -0.000 0.000 3/11664 910.0 0.017 0.017 0.025 0.000 -0.000 0.000 3/11664 920.0 0.017 0.017 0.024 0.000 -0.000 0.000 3/11664 930.0 0.017 0.017 0.024 0.000 -0.000 0.000 3/11664 940.0 0.017 0.017 0.024 0.000 -0.000 0.000 3/11664 950.0 0.017 0.017 0.024 0.000 -0.000 0.000 3/11664 960.0 0.016 0.016 0.023 0.000 -0.000 0.000 3/11664 970.0 0.016 0.016 0.023 0.000 -0.000 0.000 3/11664 980.0 0.016 0.016 0.023 0.000 -0.000 0.000 3/11664 990.0 0.016 0.016 0.023 0.000 -0.000 0.000 3/11664 1000.0 0.016 0.016 0.022 0.000 -0.000 0.000 3/11664 Thermal conductivity related properties were written into "kappa-m666.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:48:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|