----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:11:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P321 (150) Number of symmetry operations in supercell: 12 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.104024692020438 0.000000000000000 0.000000000000000 b -4.552012346010219 7.884316659970499 0.000000000000000 c 0.000000000000000 0.000000000000000 5.120104370000000 Atomic positions (fractional): *1 F 0.81080826934581 0.91380230517354 0.29846162458507 18.998 2 F 0.10299403582773 0.18919173065419 0.29846162458507 18.998 3 F 0.08619769482646 0.89700596417227 0.29846162458507 18.998 4 F 0.18919173065419 0.10299403582773 0.70153837541493 18.998 5 F 0.89700596417227 0.08619769482646 0.70153837541493 18.998 6 F 0.91380230517354 0.81080826934581 0.70153837541493 18.998 *7 F 0.59325780351672 0.44748131940815 0.79169121958845 18.998 8 F 0.85422351589143 0.40674219648328 0.79169121958845 18.998 9 F 0.55251868059185 0.14577648410857 0.79169121958845 18.998 *10 F 0.77567914128039 0.52200913301810 0.19854478833184 18.998 11 F 0.74632999173771 0.22432085871961 0.19854478833184 18.998 12 F 0.47799086698190 0.25367000826229 0.19854478833184 18.998 13 F 0.22432085871961 0.74632999173771 0.80145521166816 18.998 14 F 0.25367000826229 0.47799086698190 0.80145521166816 18.998 15 F 0.52200913301810 0.77567914128039 0.80145521166816 18.998 16 F 0.44748131940815 0.59325780351672 0.20830878041155 18.998 17 F 0.14577648410857 0.55251868059185 0.20830878041155 18.998 18 F 0.40674219648328 0.85422351589143 0.20830878041155 18.998 *19 Na 0.37464194455346 0.37464194455346 0.50000000000000 22.990 20 Na 0.62535805544654 0.00000000000000 0.50000000000000 22.990 21 Na 0.00000000000000 0.62535805544654 0.50000000000000 22.990 *22 Na 0.70948541060769 0.70948541060769 0.00000000000000 22.990 23 Na 0.29051458939231 0.00000000000000 0.00000000000000 22.990 24 Na 0.00000000000000 0.29051458939231 0.00000000000000 22.990 *25 Ge 0.66666666666667 0.33333333333333 0.99540635798991 72.640 26 Ge 0.33333333333333 0.66666666666667 0.00459364201009 72.640 *27 Ge 0.00000000000000 0.00000000000000 0.50000000000000 72.640 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.104024692020438 0.000000000000000 0.000000000000000 b -4.552012346010219 7.884316659970499 0.000000000000000 c 0.000000000000000 0.000000000000000 5.120104370000000 Atomic positions (fractional): *1 F 0.81080826934581 0.91380230517354 0.29846162458507 18.998 > 1 2 F 0.10299403582773 0.18919173065419 0.29846162458507 18.998 > 2 3 F 0.08619769482646 0.89700596417227 0.29846162458507 18.998 > 3 4 F 0.18919173065419 0.10299403582773 0.70153837541493 18.998 > 4 5 F 0.89700596417227 0.08619769482646 0.70153837541493 18.998 > 5 6 F 0.91380230517354 0.81080826934581 0.70153837541493 18.998 > 6 *7 F 0.59325780351672 0.44748131940815 0.79169121958845 18.998 > 7 8 F 0.85422351589143 0.40674219648328 0.79169121958845 18.998 > 8 9 F 0.55251868059185 0.14577648410857 0.79169121958845 18.998 > 9 *10 F 0.77567914128039 0.52200913301810 0.19854478833184 18.998 > 10 11 F 0.74632999173771 0.22432085871961 0.19854478833184 18.998 > 11 12 F 0.47799086698190 0.25367000826229 0.19854478833184 18.998 > 12 13 F 0.22432085871961 0.74632999173771 0.80145521166816 18.998 > 13 14 F 0.25367000826229 0.47799086698190 0.80145521166816 18.998 > 14 15 F 0.52200913301810 0.77567914128039 0.80145521166816 18.998 > 15 16 F 0.44748131940815 0.59325780351672 0.20830878041155 18.998 > 16 17 F 0.14577648410857 0.55251868059185 0.20830878041155 18.998 > 17 18 F 0.40674219648328 0.85422351589143 0.20830878041155 18.998 > 18 *19 Na 0.37464194455346 0.37464194455346 0.50000000000000 22.990 > 19 20 Na 0.62535805544654 0.00000000000000 0.50000000000000 22.990 > 20 21 Na 0.00000000000000 0.62535805544654 0.50000000000000 22.990 > 21 *22 Na 0.70948541060769 0.70948541060769 0.00000000000000 22.990 > 22 23 Na 0.29051458939231 0.00000000000000 0.00000000000000 22.990 > 23 24 Na 0.00000000000000 0.29051458939231 0.00000000000000 22.990 > 24 *25 Ge 0.66666666666667 0.33333333333333 0.99540635798991 72.640 > 25 26 Ge 0.33333333333333 0.66666666666667 0.00459364201009 72.640 > 26 *27 Ge 0.00000000000000 0.00000000000000 0.50000000000000 72.640 > 27 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.104024692020438 0.000000000000000 0.000000000000000 b -4.552012346010219 7.884316659970499 0.000000000000000 c 0.000000000000000 0.000000000000000 10.240208740000000 Atomic positions (fractional): *1 F 0.81080826934581 0.91380230517354 0.14923081229253 18.998 > 1 2 F 0.81080826934581 0.91380230517354 0.64923081229253 18.998 > 1 3 F 0.10299403582773 0.18919173065419 0.14923081229253 18.998 > 2 4 F 0.10299403582773 0.18919173065419 0.64923081229253 18.998 > 2 5 F 0.08619769482646 0.89700596417227 0.14923081229253 18.998 > 3 6 F 0.08619769482646 0.89700596417227 0.64923081229253 18.998 > 3 7 F 0.18919173065419 0.10299403582773 0.35076918770747 18.998 > 4 8 F 0.18919173065419 0.10299403582773 0.85076918770747 18.998 > 4 9 F 0.89700596417227 0.08619769482646 0.35076918770747 18.998 > 5 10 F 0.89700596417227 0.08619769482646 0.85076918770747 18.998 > 5 11 F 0.91380230517354 0.81080826934581 0.35076918770747 18.998 > 6 12 F 0.91380230517354 0.81080826934581 0.85076918770747 18.998 > 6 *13 F 0.59325780351672 0.44748131940815 0.39584560979423 18.998 > 7 14 F 0.59325780351672 0.44748131940815 0.89584560979423 18.998 > 7 15 F 0.85422351589143 0.40674219648328 0.39584560979423 18.998 > 8 16 F 0.85422351589143 0.40674219648328 0.89584560979423 18.998 > 8 17 F 0.55251868059185 0.14577648410857 0.39584560979423 18.998 > 9 18 F 0.55251868059185 0.14577648410857 0.89584560979423 18.998 > 9 *19 F 0.77567914128039 0.52200913301810 0.09927239416592 18.998 > 10 20 F 0.77567914128039 0.52200913301810 0.59927239416592 18.998 > 10 21 F 0.74632999173771 0.22432085871961 0.09927239416592 18.998 > 11 22 F 0.74632999173771 0.22432085871961 0.59927239416592 18.998 > 11 23 F 0.47799086698190 0.25367000826229 0.09927239416592 18.998 > 12 24 F 0.47799086698190 0.25367000826229 0.59927239416592 18.998 > 12 25 F 0.22432085871961 0.74632999173771 0.40072760583408 18.998 > 13 26 F 0.22432085871961 0.74632999173771 0.90072760583408 18.998 > 13 27 F 0.25367000826229 0.47799086698190 0.40072760583408 18.998 > 14 28 F 0.25367000826229 0.47799086698190 0.90072760583408 18.998 > 14 29 F 0.52200913301810 0.77567914128039 0.40072760583408 18.998 > 15 30 F 0.52200913301810 0.77567914128039 0.90072760583408 18.998 > 15 31 F 0.44748131940815 0.59325780351672 0.10415439020577 18.998 > 16 32 F 0.44748131940815 0.59325780351672 0.60415439020577 18.998 > 16 33 F 0.14577648410857 0.55251868059185 0.10415439020577 18.998 > 17 34 F 0.14577648410857 0.55251868059185 0.60415439020577 18.998 > 17 35 F 0.40674219648328 0.85422351589143 0.10415439020577 18.998 > 18 36 F 0.40674219648328 0.85422351589143 0.60415439020577 18.998 > 18 *37 Na 0.37464194455346 0.37464194455346 0.25000000000000 22.990 > 19 38 Na 0.37464194455346 0.37464194455346 0.75000000000000 22.990 > 19 39 Na 0.62535805544654 0.00000000000000 0.25000000000000 22.990 > 20 40 Na 0.62535805544654 0.00000000000000 0.75000000000000 22.990 > 20 41 Na 0.00000000000000 0.62535805544654 0.25000000000000 22.990 > 21 42 Na 0.00000000000000 0.62535805544654 0.75000000000000 22.990 > 21 *43 Na 0.70948541060769 0.70948541060769 0.00000000000000 22.990 > 22 44 Na 0.70948541060769 0.70948541060769 0.50000000000000 22.990 > 22 45 Na 0.29051458939231 0.00000000000000 0.00000000000000 22.990 > 23 46 Na 0.29051458939231 0.00000000000000 0.50000000000000 22.990 > 23 47 Na 0.00000000000000 0.29051458939231 0.00000000000000 22.990 > 24 48 Na 0.00000000000000 0.29051458939231 0.50000000000000 22.990 > 24 *49 Ge 0.66666666666667 0.33333333333333 0.49770317899496 72.640 > 25 50 Ge 0.66666666666667 0.33333333333333 0.99770317899496 72.640 > 25 51 Ge 0.33333333333333 0.66666666666667 0.00229682100504 72.640 > 26 52 Ge 0.33333333333333 0.66666666666667 0.50229682100504 72.640 > 26 *53 Ge 0.00000000000000 0.00000000000000 0.25000000000000 72.640 > 27 54 Ge 0.00000000000000 0.00000000000000 0.75000000000000 72.640 > 27 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.8950802 0.0000000 0.0000000 0.0000000 1.8950802 0.0000000 0.0000000 0.0000000 1.8701755 -------------------------- Born effective charges -------------------------- 1 F -1.0347493 -0.1566016 -0.2231691 -0.1520866 -0.7906276 -0.1697242 -0.2337658 -0.1745969 -0.9070200 2 F -0.7179921 -0.0307932 -0.0354009 -0.0262783 -1.1073848 0.2781322 -0.0343224 0.2897456 -0.9070200 3 F -0.9853240 0.1806224 0.2585700 0.1851373 -0.8400530 -0.1084080 0.2680882 -0.1151487 -0.9070200 4 F -0.9853240 -0.1806224 -0.2585700 -0.1851373 -0.8400530 -0.1084080 -0.2680882 -0.1151487 -0.9070200 5 F -1.0347493 0.1566016 0.2231691 0.1520866 -0.7906276 -0.1697242 0.2337658 -0.1745969 -0.9070200 6 F -0.7179921 0.0307932 0.0354009 0.0262783 -1.1073848 0.2781322 0.0343224 0.2897456 -0.9070200 7 F -0.9754478 0.1983555 -0.2508320 0.1935392 -0.8702117 0.1271520 -0.2519214 0.1293166 -0.8817669 8 F -1.0662162 -0.1411341 0.2355329 -0.1459504 -0.7794434 0.1536509 0.2379522 0.1535121 -0.8817669 9 F -0.7268253 -0.0499970 0.0152991 -0.0548133 -1.1188342 -0.2808029 0.0139693 -0.2828287 -0.8817669 10 F -0.7272548 -0.0181744 -0.0723581 -0.0332070 -1.1173142 -0.2809424 -0.0762301 -0.2851861 -0.8817215 11 F -0.9975505 0.1892623 -0.2071242 0.1742297 -0.8470184 0.2031352 -0.2088634 0.2086102 -0.8817215 12 F -1.0420481 -0.1485390 0.2794823 -0.1635716 -0.8025208 0.0778072 0.2850935 0.0765759 -0.8817215 13 F -1.0420481 0.1485390 -0.2794823 0.1635716 -0.8025208 0.0778072 -0.2850935 0.0765759 -0.8817215 14 F -0.7272548 0.0181744 0.0723581 0.0332070 -1.1173142 -0.2809424 0.0762301 -0.2851861 -0.8817215 15 F -0.9975505 -0.1892623 0.2071242 -0.1742297 -0.8470184 0.2031352 0.2088634 0.2086102 -0.8817215 16 F -1.0662162 0.1411341 -0.2355329 0.1459504 -0.7794434 0.1536509 -0.2379522 0.1535121 -0.8817669 17 F -0.9754478 -0.1983555 0.2508320 -0.1935392 -0.8702117 0.1271520 0.2519214 0.1293166 -0.8817669 18 F -0.7268253 0.0499970 -0.0152991 0.0548133 -1.1188342 -0.2808029 -0.0139693 -0.2828287 -0.8817669 19 Na 1.1115277 -0.0160868 -0.0006315 -0.0160868 1.0929522 0.0003646 -0.0359763 0.0207709 1.1298555 20 Na 1.0836645 0.0000000 -0.0000000 0.0000000 1.1208154 -0.0007292 -0.0000000 -0.0415419 1.1298555 21 Na 1.1115277 0.0160868 0.0006315 0.0160868 1.0929522 0.0003646 0.0359763 0.0207709 1.1298555 22 Na 1.0855318 0.0162805 -0.0018230 0.0162805 1.1043309 0.0010525 -0.0448199 0.0258768 0.9727573 23 Na 1.1137305 0.0000000 -0.0000000 0.0000000 1.0761323 -0.0021050 -0.0000000 -0.0517536 0.9727573 24 Na 1.0855318 -0.0162805 0.0018230 -0.0162805 1.1043309 0.0010525 0.0448199 0.0258768 0.9727573 25 Ge 3.3274805 -0.0178229 0.0000000 0.0178229 3.3274805 0.0000000 -0.0000000 0.0000000 3.1990327 26 Ge 3.3274805 0.0178229 0.0000000 -0.0178229 3.3274805 0.0000000 -0.0000000 0.0000000 3.1990327 27 Ge 3.3003412 0.0000000 0.0000000 0.0000000 3.3003412 0.0000000 -0.0000000 0.0000000 3.3171461 ---------------------------------------------------------------------------- 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: 6642/6642 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1150 Number of blocks in projector: 546 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: 524 Use submatrix version of eigh solver. (1) Block: 524 / 524 (2) Block: 250 / 524 (2) 231 eigenvectors found. (2) Block: 524 / 524 (2) 259 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 505 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 146 Use standard eigh solver. Tree of FC basis block matrices: - (1150, 1108), data: False |-- (146, 139), data: True |-- (480, 464), data: True |-- (524, 505), data: False |-- (524, 505), data: False |-- (524, 15), data: (524, 34) @ (34, 15) |-- (274, 259), data: True |-- (250, 231), data: True ----- Solver_atoms: 1 -- 54 / 54 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 560 - Time: 0.637 Solver_block: 200 / 560 - Time: 0.641 Solver_block: 300 / 560 - Time: 0.639 Solver_block: 400 / 560 - Time: 0.639 Solver_block: 500 / 560 - Time: 0.640 Solver_block: 560 / 560 - Time: 0.397 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.615 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 162/162 Permutation basis: 6642/6642 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1150 Number of blocks in projector: 546 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: 524 Use submatrix version of eigh solver. (1) Block: 524 / 524 (2) Block: 250 / 524 (2) 231 eigenvectors found. (2) Block: 524 / 524 (2) 259 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 505 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 146 Use standard eigh solver. Tree of FC basis block matrices: - (1150, 1108), data: False |-- (146, 139), data: True |-- (480, 464), data: True |-- (524, 505), data: False |-- (524, 505), data: False |-- (524, 15), data: (524, 34) @ (34, 15) |-- (274, 259), data: True |-- (250, 231), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 03:11:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:11:20]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P321 (150) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.104024692020438 0.000000000000000 0.000000000000000 b -4.552012346010219 7.884316659970499 0.000000000000000 c 0.000000000000000 0.000000000000000 5.120104370000000 Atomic positions (fractional): 1 F 0.81080826934581 0.91380230517354 0.29846162458507 18.998 2 F 0.10299403582773 0.18919173065419 0.29846162458507 18.998 3 F 0.08619769482646 0.89700596417227 0.29846162458507 18.998 4 F 0.18919173065419 0.10299403582773 0.70153837541493 18.998 5 F 0.89700596417227 0.08619769482646 0.70153837541493 18.998 6 F 0.91380230517354 0.81080826934581 0.70153837541493 18.998 7 F 0.59325780351672 0.44748131940815 0.79169121958845 18.998 8 F 0.85422351589143 0.40674219648328 0.79169121958845 18.998 9 F 0.55251868059185 0.14577648410857 0.79169121958845 18.998 10 F 0.77567914128039 0.52200913301810 0.19854478833184 18.998 11 F 0.74632999173771 0.22432085871961 0.19854478833184 18.998 12 F 0.47799086698190 0.25367000826229 0.19854478833184 18.998 13 F 0.22432085871961 0.74632999173771 0.80145521166816 18.998 14 F 0.25367000826229 0.47799086698190 0.80145521166816 18.998 15 F 0.52200913301810 0.77567914128039 0.80145521166816 18.998 16 F 0.44748131940815 0.59325780351672 0.20830878041155 18.998 17 F 0.14577648410857 0.55251868059185 0.20830878041155 18.998 18 F 0.40674219648328 0.85422351589143 0.20830878041155 18.998 19 Na 0.37464194455346 0.37464194455346 0.50000000000000 22.990 20 Na 0.62535805544654 0.00000000000000 0.50000000000000 22.990 21 Na 0.00000000000000 0.62535805544654 0.50000000000000 22.990 22 Na 0.70948541060769 0.70948541060769 0.00000000000000 22.990 23 Na 0.29051458939231 0.00000000000000 0.00000000000000 22.990 24 Na 0.00000000000000 0.29051458939231 0.00000000000000 22.990 25 Ge 0.66666666666667 0.33333333333333 0.99540635798991 72.640 26 Ge 0.33333333333333 0.66666666666667 0.00459364201009 72.640 27 Ge 0.00000000000000 0.00000000000000 0.50000000000000 72.640 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.104024692020438 0.000000000000000 0.000000000000000 b -4.552012346010219 7.884316659970499 0.000000000000000 c 0.000000000000000 0.000000000000000 10.240208740000000 Atomic positions (fractional): 1 F 0.81080826934581 0.91380230517354 0.14923081229253 18.998 > 1 2 F 0.81080826934581 0.91380230517354 0.64923081229253 18.998 > 1 3 F 0.10299403582773 0.18919173065419 0.14923081229253 18.998 > 3 4 F 0.10299403582773 0.18919173065419 0.64923081229253 18.998 > 3 5 F 0.08619769482646 0.89700596417227 0.14923081229253 18.998 > 5 6 F 0.08619769482646 0.89700596417227 0.64923081229253 18.998 > 5 7 F 0.18919173065419 0.10299403582773 0.35076918770747 18.998 > 7 8 F 0.18919173065419 0.10299403582773 0.85076918770747 18.998 > 7 9 F 0.89700596417227 0.08619769482646 0.35076918770747 18.998 > 9 10 F 0.89700596417227 0.08619769482646 0.85076918770747 18.998 > 9 11 F 0.91380230517354 0.81080826934581 0.35076918770747 18.998 > 11 12 F 0.91380230517354 0.81080826934581 0.85076918770747 18.998 > 11 13 F 0.59325780351672 0.44748131940815 0.39584560979423 18.998 > 13 14 F 0.59325780351672 0.44748131940815 0.89584560979423 18.998 > 13 15 F 0.85422351589143 0.40674219648328 0.39584560979423 18.998 > 15 16 F 0.85422351589143 0.40674219648328 0.89584560979423 18.998 > 15 17 F 0.55251868059185 0.14577648410857 0.39584560979423 18.998 > 17 18 F 0.55251868059185 0.14577648410857 0.89584560979423 18.998 > 17 19 F 0.77567914128039 0.52200913301810 0.09927239416592 18.998 > 19 20 F 0.77567914128039 0.52200913301810 0.59927239416592 18.998 > 19 21 F 0.74632999173771 0.22432085871961 0.09927239416592 18.998 > 21 22 F 0.74632999173771 0.22432085871961 0.59927239416592 18.998 > 21 23 F 0.47799086698190 0.25367000826229 0.09927239416592 18.998 > 23 24 F 0.47799086698190 0.25367000826229 0.59927239416592 18.998 > 23 25 F 0.22432085871961 0.74632999173771 0.40072760583408 18.998 > 25 26 F 0.22432085871961 0.74632999173771 0.90072760583408 18.998 > 25 27 F 0.25367000826229 0.47799086698190 0.40072760583408 18.998 > 27 28 F 0.25367000826229 0.47799086698190 0.90072760583408 18.998 > 27 29 F 0.52200913301810 0.77567914128039 0.40072760583408 18.998 > 29 30 F 0.52200913301810 0.77567914128039 0.90072760583408 18.998 > 29 31 F 0.44748131940815 0.59325780351672 0.10415439020577 18.998 > 31 32 F 0.44748131940815 0.59325780351672 0.60415439020577 18.998 > 31 33 F 0.14577648410857 0.55251868059185 0.10415439020577 18.998 > 33 34 F 0.14577648410857 0.55251868059185 0.60415439020577 18.998 > 33 35 F 0.40674219648328 0.85422351589143 0.10415439020577 18.998 > 35 36 F 0.40674219648328 0.85422351589143 0.60415439020577 18.998 > 35 37 Na 0.37464194455346 0.37464194455346 0.25000000000000 22.990 > 37 38 Na 0.37464194455346 0.37464194455346 0.75000000000000 22.990 > 37 39 Na 0.62535805544654 0.00000000000000 0.25000000000000 22.990 > 39 40 Na 0.62535805544654 0.00000000000000 0.75000000000000 22.990 > 39 41 Na 0.00000000000000 0.62535805544654 0.25000000000000 22.990 > 41 42 Na 0.00000000000000 0.62535805544654 0.75000000000000 22.990 > 41 43 Na 0.70948541060769 0.70948541060769 0.00000000000000 22.990 > 43 44 Na 0.70948541060769 0.70948541060769 0.50000000000000 22.990 > 43 45 Na 0.29051458939231 0.00000000000000 0.00000000000000 22.990 > 45 46 Na 0.29051458939231 0.00000000000000 0.50000000000000 22.990 > 45 47 Na 0.00000000000000 0.29051458939231 0.00000000000000 22.990 > 47 48 Na 0.00000000000000 0.29051458939231 0.50000000000000 22.990 > 47 49 Ge 0.66666666666667 0.33333333333333 0.49770317899496 72.640 > 49 50 Ge 0.66666666666667 0.33333333333333 0.99770317899496 72.640 > 49 51 Ge 0.33333333333333 0.66666666666667 0.00229682100504 72.640 > 51 52 Ge 0.33333333333333 0.66666666666667 0.50229682100504 72.640 > 51 53 Ge 0.00000000000000 0.00000000000000 0.25000000000000 72.640 > 53 54 Ge 0.00000000000000 0.00000000000000 0.75000000000000 72.640 > 53 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.8950802 0.0000000 0.0000000 0.0000000 1.8950802 0.0000000 0.0000000 0.0000000 1.8701755 -------------------------- Born effective charges -------------------------- 1 F -1.0347493 -0.1566016 -0.2231691 -0.1520866 -0.7906276 -0.1697242 -0.2337658 -0.1745969 -0.9070200 2 F -0.7179921 -0.0307932 -0.0354009 -0.0262783 -1.1073848 0.2781322 -0.0343224 0.2897456 -0.9070200 3 F -0.9853240 0.1806224 0.2585700 0.1851373 -0.8400530 -0.1084080 0.2680882 -0.1151487 -0.9070200 4 F -0.9853240 -0.1806224 -0.2585700 -0.1851373 -0.8400530 -0.1084080 -0.2680882 -0.1151487 -0.9070200 5 F -1.0347493 0.1566016 0.2231691 0.1520866 -0.7906276 -0.1697242 0.2337658 -0.1745969 -0.9070200 6 F -0.7179921 0.0307932 0.0354009 0.0262783 -1.1073848 0.2781322 0.0343224 0.2897456 -0.9070200 7 F -0.9754478 0.1983555 -0.2508320 0.1935392 -0.8702117 0.1271520 -0.2519214 0.1293166 -0.8817669 8 F -1.0662162 -0.1411341 0.2355329 -0.1459504 -0.7794434 0.1536509 0.2379522 0.1535121 -0.8817669 9 F -0.7268253 -0.0499970 0.0152991 -0.0548133 -1.1188342 -0.2808029 0.0139693 -0.2828287 -0.8817669 10 F -0.7272548 -0.0181744 -0.0723581 -0.0332070 -1.1173142 -0.2809424 -0.0762301 -0.2851861 -0.8817215 11 F -0.9975505 0.1892623 -0.2071242 0.1742297 -0.8470184 0.2031352 -0.2088634 0.2086102 -0.8817215 12 F -1.0420481 -0.1485390 0.2794823 -0.1635716 -0.8025208 0.0778072 0.2850935 0.0765759 -0.8817215 13 F -1.0420481 0.1485390 -0.2794823 0.1635716 -0.8025208 0.0778072 -0.2850935 0.0765759 -0.8817215 14 F -0.7272548 0.0181744 0.0723581 0.0332070 -1.1173142 -0.2809424 0.0762301 -0.2851861 -0.8817215 15 F -0.9975505 -0.1892623 0.2071242 -0.1742297 -0.8470184 0.2031352 0.2088634 0.2086102 -0.8817215 16 F -1.0662162 0.1411341 -0.2355329 0.1459504 -0.7794434 0.1536509 -0.2379522 0.1535121 -0.8817669 17 F -0.9754478 -0.1983555 0.2508320 -0.1935392 -0.8702117 0.1271520 0.2519214 0.1293166 -0.8817669 18 F -0.7268253 0.0499970 -0.0152991 0.0548133 -1.1188342 -0.2808029 -0.0139693 -0.2828287 -0.8817669 19 Na 1.1115277 -0.0160868 -0.0006315 -0.0160868 1.0929522 0.0003646 -0.0359763 0.0207709 1.1298555 20 Na 1.0836645 0.0000000 -0.0000000 0.0000000 1.1208154 -0.0007292 -0.0000000 -0.0415419 1.1298555 21 Na 1.1115277 0.0160868 0.0006315 0.0160868 1.0929522 0.0003646 0.0359763 0.0207709 1.1298555 22 Na 1.0855318 0.0162805 -0.0018230 0.0162805 1.1043309 0.0010525 -0.0448199 0.0258768 0.9727573 23 Na 1.1137305 0.0000000 -0.0000000 0.0000000 1.0761323 -0.0021050 -0.0000000 -0.0517536 0.9727573 24 Na 1.0855318 -0.0162805 0.0018230 -0.0162805 1.1043309 0.0010525 0.0448199 0.0258768 0.9727573 25 Ge 3.3274805 -0.0178229 0.0000000 0.0178229 3.3274805 0.0000000 -0.0000000 0.0000000 3.1990327 26 Ge 3.3274805 0.0178229 0.0000000 -0.0178229 3.3274805 0.0000000 -0.0000000 0.0000000 3.1990327 27 Ge 3.3003412 0.0000000 0.0000000 0.0000000 3.3003412 0.0000000 -0.0000000 0.0000000 3.3171461 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, 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[ 43, 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[ 49, 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[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000004 (yyy) 0.00000004 (yyy) 0.00000004 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): 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 03:11:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:11:28]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P321 (150) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.104024692020438 0.000000000000000 0.000000000000000 b -4.552012346010219 7.884316659970499 0.000000000000000 c 0.000000000000000 0.000000000000000 5.120104370000000 Atomic positions (fractional): 1 F 0.81080826934581 0.91380230517354 0.29846162458507 18.998 2 F 0.10299403582773 0.18919173065419 0.29846162458507 18.998 3 F 0.08619769482646 0.89700596417227 0.29846162458507 18.998 4 F 0.18919173065419 0.10299403582773 0.70153837541493 18.998 5 F 0.89700596417227 0.08619769482646 0.70153837541493 18.998 6 F 0.91380230517354 0.81080826934581 0.70153837541493 18.998 7 F 0.59325780351672 0.44748131940815 0.79169121958845 18.998 8 F 0.85422351589143 0.40674219648328 0.79169121958845 18.998 9 F 0.55251868059185 0.14577648410857 0.79169121958845 18.998 10 F 0.77567914128039 0.52200913301810 0.19854478833184 18.998 11 F 0.74632999173771 0.22432085871961 0.19854478833184 18.998 12 F 0.47799086698190 0.25367000826229 0.19854478833184 18.998 13 F 0.22432085871961 0.74632999173771 0.80145521166816 18.998 14 F 0.25367000826229 0.47799086698190 0.80145521166816 18.998 15 F 0.52200913301810 0.77567914128039 0.80145521166816 18.998 16 F 0.44748131940815 0.59325780351672 0.20830878041155 18.998 17 F 0.14577648410857 0.55251868059185 0.20830878041155 18.998 18 F 0.40674219648328 0.85422351589143 0.20830878041155 18.998 19 Na 0.37464194455346 0.37464194455346 0.50000000000000 22.990 20 Na 0.62535805544654 0.00000000000000 0.50000000000000 22.990 21 Na 0.00000000000000 0.62535805544654 0.50000000000000 22.990 22 Na 0.70948541060769 0.70948541060769 0.00000000000000 22.990 23 Na 0.29051458939231 0.00000000000000 0.00000000000000 22.990 24 Na 0.00000000000000 0.29051458939231 0.00000000000000 22.990 25 Ge 0.66666666666667 0.33333333333333 0.99540635798991 72.640 26 Ge 0.33333333333333 0.66666666666667 0.00459364201009 72.640 27 Ge 0.00000000000000 0.00000000000000 0.50000000000000 72.640 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.104024692020438 0.000000000000000 0.000000000000000 b -4.552012346010219 7.884316659970499 0.000000000000000 c 0.000000000000000 0.000000000000000 10.240208740000000 Atomic positions (fractional): 1 F 0.81080826934581 0.91380230517354 0.14923081229253 18.998 > 1 2 F 0.81080826934581 0.91380230517354 0.64923081229253 18.998 > 1 3 F 0.10299403582773 0.18919173065419 0.14923081229253 18.998 > 3 4 F 0.10299403582773 0.18919173065419 0.64923081229253 18.998 > 3 5 F 0.08619769482646 0.89700596417227 0.14923081229253 18.998 > 5 6 F 0.08619769482646 0.89700596417227 0.64923081229253 18.998 > 5 7 F 0.18919173065419 0.10299403582773 0.35076918770747 18.998 > 7 8 F 0.18919173065419 0.10299403582773 0.85076918770747 18.998 > 7 9 F 0.89700596417227 0.08619769482646 0.35076918770747 18.998 > 9 10 F 0.89700596417227 0.08619769482646 0.85076918770747 18.998 > 9 11 F 0.91380230517354 0.81080826934581 0.35076918770747 18.998 > 11 12 F 0.91380230517354 0.81080826934581 0.85076918770747 18.998 > 11 13 F 0.59325780351672 0.44748131940815 0.39584560979423 18.998 > 13 14 F 0.59325780351672 0.44748131940815 0.89584560979423 18.998 > 13 15 F 0.85422351589143 0.40674219648328 0.39584560979423 18.998 > 15 16 F 0.85422351589143 0.40674219648328 0.89584560979423 18.998 > 15 17 F 0.55251868059185 0.14577648410857 0.39584560979423 18.998 > 17 18 F 0.55251868059185 0.14577648410857 0.89584560979423 18.998 > 17 19 F 0.77567914128039 0.52200913301810 0.09927239416592 18.998 > 19 20 F 0.77567914128039 0.52200913301810 0.59927239416592 18.998 > 19 21 F 0.74632999173771 0.22432085871961 0.09927239416592 18.998 > 21 22 F 0.74632999173771 0.22432085871961 0.59927239416592 18.998 > 21 23 F 0.47799086698190 0.25367000826229 0.09927239416592 18.998 > 23 24 F 0.47799086698190 0.25367000826229 0.59927239416592 18.998 > 23 25 F 0.22432085871961 0.74632999173771 0.40072760583408 18.998 > 25 26 F 0.22432085871961 0.74632999173771 0.90072760583408 18.998 > 25 27 F 0.25367000826229 0.47799086698190 0.40072760583408 18.998 > 27 28 F 0.25367000826229 0.47799086698190 0.90072760583408 18.998 > 27 29 F 0.52200913301810 0.77567914128039 0.40072760583408 18.998 > 29 30 F 0.52200913301810 0.77567914128039 0.90072760583408 18.998 > 29 31 F 0.44748131940815 0.59325780351672 0.10415439020577 18.998 > 31 32 F 0.44748131940815 0.59325780351672 0.60415439020577 18.998 > 31 33 F 0.14577648410857 0.55251868059185 0.10415439020577 18.998 > 33 34 F 0.14577648410857 0.55251868059185 0.60415439020577 18.998 > 33 35 F 0.40674219648328 0.85422351589143 0.10415439020577 18.998 > 35 36 F 0.40674219648328 0.85422351589143 0.60415439020577 18.998 > 35 37 Na 0.37464194455346 0.37464194455346 0.25000000000000 22.990 > 37 38 Na 0.37464194455346 0.37464194455346 0.75000000000000 22.990 > 37 39 Na 0.62535805544654 0.00000000000000 0.25000000000000 22.990 > 39 40 Na 0.62535805544654 0.00000000000000 0.75000000000000 22.990 > 39 41 Na 0.00000000000000 0.62535805544654 0.25000000000000 22.990 > 41 42 Na 0.00000000000000 0.62535805544654 0.75000000000000 22.990 > 41 43 Na 0.70948541060769 0.70948541060769 0.00000000000000 22.990 > 43 44 Na 0.70948541060769 0.70948541060769 0.50000000000000 22.990 > 43 45 Na 0.29051458939231 0.00000000000000 0.00000000000000 22.990 > 45 46 Na 0.29051458939231 0.00000000000000 0.50000000000000 22.990 > 45 47 Na 0.00000000000000 0.29051458939231 0.00000000000000 22.990 > 47 48 Na 0.00000000000000 0.29051458939231 0.50000000000000 22.990 > 47 49 Ge 0.66666666666667 0.33333333333333 0.49770317899496 72.640 > 49 50 Ge 0.66666666666667 0.33333333333333 0.99770317899496 72.640 > 49 51 Ge 0.33333333333333 0.66666666666667 0.00229682100504 72.640 > 51 52 Ge 0.33333333333333 0.66666666666667 0.50229682100504 72.640 > 51 53 Ge 0.00000000000000 0.00000000000000 0.25000000000000 72.640 > 53 54 Ge 0.00000000000000 0.00000000000000 0.75000000000000 72.640 > 53 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 1.8950802 0.0000000 0.0000000 0.0000000 1.8950802 0.0000000 0.0000000 0.0000000 1.8701755 -------------------------- Born effective charges -------------------------- 1 F -1.0347493 -0.1566016 -0.2231691 -0.1520866 -0.7906276 -0.1697242 -0.2337658 -0.1745969 -0.9070200 2 F -0.7179921 -0.0307932 -0.0354009 -0.0262783 -1.1073848 0.2781322 -0.0343224 0.2897456 -0.9070200 3 F -0.9853240 0.1806224 0.2585700 0.1851373 -0.8400530 -0.1084080 0.2680882 -0.1151487 -0.9070200 4 F -0.9853240 -0.1806224 -0.2585700 -0.1851373 -0.8400530 -0.1084080 -0.2680882 -0.1151487 -0.9070200 5 F -1.0347493 0.1566016 0.2231691 0.1520866 -0.7906276 -0.1697242 0.2337658 -0.1745969 -0.9070200 6 F -0.7179921 0.0307932 0.0354009 0.0262783 -1.1073848 0.2781322 0.0343224 0.2897456 -0.9070200 7 F -0.9754478 0.1983555 -0.2508320 0.1935392 -0.8702117 0.1271520 -0.2519214 0.1293166 -0.8817669 8 F -1.0662162 -0.1411341 0.2355329 -0.1459504 -0.7794434 0.1536509 0.2379522 0.1535121 -0.8817669 9 F -0.7268253 -0.0499970 0.0152991 -0.0548133 -1.1188342 -0.2808029 0.0139693 -0.2828287 -0.8817669 10 F -0.7272548 -0.0181744 -0.0723581 -0.0332070 -1.1173142 -0.2809424 -0.0762301 -0.2851861 -0.8817215 11 F -0.9975505 0.1892623 -0.2071242 0.1742297 -0.8470184 0.2031352 -0.2088634 0.2086102 -0.8817215 12 F -1.0420481 -0.1485390 0.2794823 -0.1635716 -0.8025208 0.0778072 0.2850935 0.0765759 -0.8817215 13 F -1.0420481 0.1485390 -0.2794823 0.1635716 -0.8025208 0.0778072 -0.2850935 0.0765759 -0.8817215 14 F -0.7272548 0.0181744 0.0723581 0.0332070 -1.1173142 -0.2809424 0.0762301 -0.2851861 -0.8817215 15 F -0.9975505 -0.1892623 0.2071242 -0.1742297 -0.8470184 0.2031352 0.2088634 0.2086102 -0.8817215 16 F -1.0662162 0.1411341 -0.2355329 0.1459504 -0.7794434 0.1536509 -0.2379522 0.1535121 -0.8817669 17 F -0.9754478 -0.1983555 0.2508320 -0.1935392 -0.8702117 0.1271520 0.2519214 0.1293166 -0.8817669 18 F -0.7268253 0.0499970 -0.0152991 0.0548133 -1.1188342 -0.2808029 -0.0139693 -0.2828287 -0.8817669 19 Na 1.1115277 -0.0160868 -0.0006315 -0.0160868 1.0929522 0.0003646 -0.0359763 0.0207709 1.1298555 20 Na 1.0836645 0.0000000 -0.0000000 0.0000000 1.1208154 -0.0007292 -0.0000000 -0.0415419 1.1298555 21 Na 1.1115277 0.0160868 0.0006315 0.0160868 1.0929522 0.0003646 0.0359763 0.0207709 1.1298555 22 Na 1.0855318 0.0162805 -0.0018230 0.0162805 1.1043309 0.0010525 -0.0448199 0.0258768 0.9727573 23 Na 1.1137305 0.0000000 -0.0000000 0.0000000 1.0761323 -0.0021050 -0.0000000 -0.0517536 0.9727573 24 Na 1.0855318 -0.0162805 0.0018230 -0.0162805 1.1043309 0.0010525 0.0448199 0.0258768 0.9727573 25 Ge 3.3274805 -0.0178229 0.0000000 0.0178229 3.3274805 0.0000000 -0.0000000 0.0000000 3.1990327 26 Ge 3.3274805 0.0178229 0.0000000 -0.0178229 3.3274805 0.0000000 -0.0000000 0.0000000 3.1990327 27 Ge 3.3003412 0.0000000 0.0000000 0.0000000 3.3003412 0.0000000 -0.0000000 0.0000000 3.3171461 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000004 (yyy) 0.00000004 (yyy) 0.00000004 (yyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 10 ] 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: 0.58, Number of G-points: 269, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/54) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.312 ( -0.000 0.000 -0.000) 0.000 1.500 ( -0.000 0.000 -0.000) 0.000 1.754 ( 0.000 0.000 0.000) 0.000 1.754 ( 0.000 0.000 0.000) 0.000 2.087 ( 0.000 0.000 -0.000) 0.000 2.087 ( 0.000 0.000 0.000) 0.000 2.243 ( 0.000 0.000 0.000) 0.000 2.773 ( 0.000 0.000 0.000) 0.000 2.773 ( 0.000 0.000 -0.000) 0.000 3.016 ( 0.000 0.000 0.000) 0.000 3.016 ( 0.000 0.000 0.000) 0.000 3.146 ( -0.000 0.000 0.000) 0.000 3.361 ( 0.000 0.000 0.000) 0.000 3.370 ( 0.000 0.000 -0.000) 0.000 3.370 ( 0.000 0.000 0.000) 0.000 4.266 ( -0.000 0.000 0.000) 0.000 4.648 ( 0.000 0.000 0.000) 0.000 4.648 ( 0.000 0.000 0.000) 0.000 4.930 ( 0.000 0.000 0.000) 0.000 4.950 ( 0.000 0.000 0.000) 0.000 4.950 ( 0.000 0.000 0.000) 0.000 4.989 ( 0.000 0.000 0.000) 0.000 4.989 ( 0.000 0.000 0.000) 0.000 5.355 ( 0.000 0.000 0.000) 0.000 5.355 ( 0.000 0.000 0.000) 0.000 5.763 ( 0.000 0.000 0.000) 0.000 5.838 ( 0.000 0.000 -0.000) 0.000 5.838 ( 0.000 0.000 0.000) 0.000 5.951 ( 0.000 0.000 0.000) 0.000 6.140 ( 0.000 0.000 0.000) 0.000 6.140 ( 0.000 0.000 0.000) 0.000 6.347 ( 0.000 0.000 0.000) 0.000 6.777 ( 0.000 0.000 0.000) 0.000 6.777 ( 0.000 0.000 -0.000) 0.000 6.840 ( 0.000 0.000 0.000) 0.000 6.922 ( 0.000 0.000 -0.000) 0.000 6.982 ( 0.000 0.000 0.000) 0.000 6.982 ( 0.000 0.000 -0.000) 0.000 7.224 ( 0.000 0.000 0.000) 0.000 7.224 ( 0.000 0.000 -0.000) 0.000 7.348 ( 0.000 0.000 0.000) 0.000 7.468 ( 0.000 0.000 0.000) 0.000 9.031 ( 0.000 0.000 0.000) 0.000 9.031 ( 0.000 0.000 0.000) 0.000 9.109 ( 0.000 0.000 -0.000) 0.000 9.109 ( 0.000 0.000 0.000) 0.000 9.284 ( 0.000 0.000 0.000) 0.000 9.482 ( 0.000 0.000 0.000) 0.000 9.504 ( 0.000 0.000 0.000) 0.000 9.504 ( 0.000 0.000 0.000) 0.000 9.743 ( 0.000 -0.000 -0.000) 0.000 9.903 ( 0.000 0.000 -0.000) 0.000 9.919 ( 0.000 0.000 -0.000) 0.000 10.028 ( -0.000 0.000 0.000) 0.000 10.318 ( 0.000 0.000 0.000) 0.000 10.318 ( 0.000 0.000 0.000) 0.000 10.936 ( 0.000 0.000 0.000) 0.000 10.936 ( 0.000 0.000 -0.000) 0.000 11.325 ( 0.000 0.000 0.000) 0.000 11.325 ( 0.000 0.000 0.000) 0.000 13.644 ( 0.000 0.000 -0.000) 0.000 13.644 ( 0.000 0.000 0.000) 0.000 13.830 ( 0.000 0.000 0.000) 0.000 13.830 ( 0.000 0.000 0.000) 0.000 14.241 ( 0.000 0.000 -0.000) 0.000 14.241 ( 0.000 0.000 -0.000) 0.000 16.577 ( 0.000 0.000 -0.000) 0.000 16.698 ( -0.000 0.000 -0.000) 0.000 16.874 ( 0.000 0.000 0.000) 0.000 16.874 ( -0.000 0.000 0.000) 0.000 17.098 ( -0.000 0.000 0.000) 0.000 17.479 ( 0.000 0.000 0.000) 0.000 17.533 ( 0.000 0.000 -0.000) 0.000 17.719 ( 0.000 0.000 0.000) 0.000 17.719 ( 0.000 0.000 0.000) 0.000 17.948 ( 0.000 0.000 0.000) 0.000 18.041 ( 0.000 0.000 0.000) 0.000 18.041 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/54) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 16.185 9.345 -0.688) 18.702 0.399 ( 15.795 9.119 -0.888) 18.261 0.772 ( 29.458 17.007 0.896) 34.027 1.306 ( -0.429 -0.247 -0.006) 0.495 1.476 ( -1.999 -1.154 0.019) 2.308 1.697 ( -6.068 -3.504 1.535) 7.173 1.711 ( -3.187 -1.840 -1.666) 4.040 2.038 ( -3.728 -2.153 3.247) 5.393 2.094 ( -2.690 -1.553 -1.869) 3.625 2.241 ( -0.234 -0.135 -0.500) 0.568 2.696 ( -5.135 -2.965 1.175) 6.044 2.757 ( -5.607 -3.237 -1.283) 6.600 3.018 ( 0.301 0.174 -0.750) 0.827 3.034 ( -3.150 -1.819 -3.021) 4.728 3.162 ( 1.973 1.139 2.814) 3.620 3.364 ( 0.621 0.359 1.858) 1.992 3.410 ( 1.491 0.861 -2.613) 3.129 3.468 ( 5.203 3.004 0.730) 6.053 4.291 ( 1.990 1.149 -0.137) 2.302 4.511 ( -6.871 -3.967 -0.271) 7.938 4.619 ( -1.770 -1.022 2.119) 2.944 4.879 ( -3.154 -1.821 0.773) 3.722 4.938 ( -1.332 -0.769 1.236) 1.973 5.013 ( 0.472 0.272 1.084) 1.213 5.133 ( 4.534 2.618 -2.652) 5.869 5.188 ( -0.727 -0.419 -4.833) 4.906 5.343 ( 0.920 0.531 -0.385) 1.130 5.368 ( -1.486 -0.858 4.691) 4.995 5.731 ( -2.017 -1.164 0.806) 2.464 5.850 ( 0.290 0.167 -3.217) 3.235 5.971 ( 3.382 1.953 1.049) 4.044 6.055 ( -2.648 -1.529 4.964) 5.830 6.241 ( 6.307 3.641 3.009) 7.880 6.315 ( -1.615 -0.932 -2.913) 3.458 6.365 ( 2.873 1.659 -4.587) 5.661 6.745 ( -2.162 -1.248 -1.571) 2.950 6.769 ( -0.254 -0.147 0.295) 0.416 6.857 ( 1.137 0.656 0.020) 1.312 6.946 ( 1.021 0.589 -0.627) 1.336 6.973 ( -0.570 -0.329 0.438) 0.790 7.018 ( -1.620 -0.935 0.271) 1.890 7.221 ( -0.382 -0.221 -1.660) 1.718 7.332 ( -1.260 -0.727 -0.437) 1.519 7.518 ( 2.996 1.730 -2.253) 4.128 7.577 ( -0.984 -0.568 5.454) 5.571 9.046 ( 1.020 0.589 0.695) 1.368 9.094 ( -0.696 -0.402 -0.474) 0.933 9.133 ( 1.941 1.121 0.268) 2.257 9.238 ( 1.329 0.767 -2.083) 2.587 9.290 ( 0.471 0.272 1.607) 1.697 9.468 ( -0.256 -0.148 0.838) 0.889 9.489 ( -1.220 -0.704 -0.308) 1.442 9.579 ( 2.383 1.376 0.268) 2.765 9.724 ( -1.473 -0.850 -0.800) 1.879 9.891 ( -0.844 -0.487 0.226) 1.000 9.917 ( -0.200 -0.115 -0.324) 0.397 10.021 ( -0.544 -0.314 0.079) 0.633 10.352 ( 2.582 1.491 0.336) 3.001 10.733 ( 0.010 0.006 -1.855) 1.855 10.915 ( -1.690 -0.976 0.944) 2.168 11.185 ( -0.056 -0.032 -0.254) 0.262 11.343 ( 1.458 0.842 1.563) 2.297 11.607 ( -1.131 -0.653 -0.811) 1.537 13.649 ( 0.372 0.215 -1.288) 1.357 13.663 ( 1.198 0.692 -0.044) 1.384 13.818 ( -0.937 -0.541 1.073) 1.524 13.835 ( 0.430 0.249 -1.139) 1.242 14.248 ( 0.403 0.233 -2.417) 2.461 14.266 ( 0.125 0.072 3.061) 3.065 16.588 ( 0.885 0.511 0.033) 1.022 16.702 ( 0.281 0.162 -0.064) 0.331 16.898 ( 1.856 1.072 -0.121) 2.147 17.079 ( -1.447 -0.835 -0.115) 1.674 17.482 ( 0.179 0.103 -0.005) 0.207 17.518 ( -4.895 -2.826 1.859) 5.950 17.542 ( -6.186 -3.572 -0.738) 7.181 17.578 ( -8.024 -4.633 0.135) 9.266 17.946 ( -0.092 -0.053 0.029) 0.110 18.100 ( 7.819 4.514 -0.705) 9.056 18.186 ( 8.477 4.894 0.208) 9.791 18.716 ( -1.460 -0.843 0.059) 1.687 ======================= Grid point 2 (3/54) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 11.990 6.923 0.276) 13.848 0.804 ( 16.179 9.341 -1.941) 18.783 1.255 ( 2.356 1.360 -0.082) 2.722 1.337 ( 4.312 2.490 0.205) 4.984 1.404 ( -3.517 -2.031 -0.003) 4.061 1.510 ( -7.149 -4.127 -0.335) 8.262 1.697 ( 4.482 2.588 2.250) 5.644 1.922 ( -4.558 -2.632 2.143) 5.683 2.037 ( 0.606 0.350 0.841) 1.094 2.215 ( -2.042 -1.179 -0.598) 2.432 2.587 ( -2.889 -1.668 0.306) 3.350 2.648 ( -4.259 -2.459 -1.820) 5.244 2.922 ( -4.448 -2.568 -6.366) 8.180 3.046 ( 1.950 1.126 -0.336) 2.276 3.212 ( 1.030 0.595 3.318) 3.524 3.337 ( -2.581 -1.490 5.950) 6.655 3.403 ( -1.669 -0.963 -5.253) 5.596 3.602 ( 4.744 2.739 0.184) 5.481 4.356 ( 2.732 1.577 0.041) 3.155 4.410 ( -0.902 -0.521 1.716) 2.007 4.588 ( -0.381 -0.220 0.810) 0.921 4.790 ( -4.564 -2.635 1.670) 5.528 4.889 ( -3.567 -2.059 2.227) 4.682 4.937 ( -3.416 -1.972 -1.657) 4.278 5.072 ( -4.409 -2.545 -2.330) 5.599 5.237 ( 2.196 1.268 -4.020) 4.753 5.328 ( 0.898 0.518 0.742) 1.275 5.527 ( 7.934 4.581 1.492) 9.282 5.687 ( -1.260 -0.728 2.810) 3.164 5.867 ( 0.338 0.195 -1.279) 1.337 5.974 ( -3.284 -1.896 3.435) 5.116 6.051 ( 2.460 1.420 0.175) 2.846 6.264 ( -0.515 -0.298 -2.341) 2.415 6.393 ( 3.661 2.114 2.163) 4.748 6.443 ( 2.951 1.704 -4.737) 5.835 6.710 ( 0.157 0.090 -2.124) 2.131 6.787 ( 1.790 1.033 1.310) 2.447 6.890 ( 1.285 0.742 0.602) 1.602 6.939 ( -2.024 -1.169 -1.658) 2.865 6.955 ( -1.524 -0.880 0.305) 1.786 6.967 ( -1.609 -0.929 0.718) 1.992 7.203 ( -0.934 -0.539 -1.114) 1.551 7.298 ( -1.169 -0.675 -1.506) 2.022 7.521 ( -1.310 -0.756 1.417) 2.073 7.620 ( 2.700 1.559 2.464) 3.974 9.053 ( -0.532 -0.307 0.459) 0.767 9.100 ( 1.219 0.704 0.666) 1.557 9.177 ( 1.065 0.615 -1.519) 1.954 9.286 ( 2.406 1.389 -2.000) 3.423 9.308 ( 1.216 0.702 1.898) 2.361 9.444 ( -2.390 -1.380 -0.875) 2.895 9.486 ( 1.775 1.025 3.082) 3.702 9.618 ( 0.315 0.182 -1.022) 1.085 9.679 ( -1.831 -1.057 -0.840) 2.275 9.873 ( -0.452 -0.261 0.226) 0.569 9.910 ( -0.325 -0.187 -0.263) 0.458 10.008 ( -0.401 -0.231 0.165) 0.491 10.426 ( 2.923 1.688 0.531) 3.417 10.739 ( 0.636 0.367 -2.836) 2.930 10.860 ( -2.654 -1.532 1.606) 3.460 11.180 ( -0.237 -0.137 0.045) 0.277 11.394 ( 2.511 1.450 1.802) 3.414 11.567 ( -2.039 -1.177 -1.265) 2.673 13.656 ( 0.181 0.105 -0.881) 0.905 13.701 ( 1.787 1.032 -1.187) 2.380 13.788 ( -1.442 -0.832 1.890) 2.519 13.848 ( 0.522 0.301 -1.215) 1.356 14.247 ( -0.287 -0.166 -1.637) 1.670 14.285 ( 1.103 0.637 2.241) 2.578 16.614 ( 1.030 0.595 0.150) 1.199 16.710 ( 0.286 0.165 -0.132) 0.355 16.956 ( 2.572 1.485 -0.150) 2.973 17.038 ( -1.548 -0.894 -0.304) 1.813 17.300 ( -7.395 -4.270 1.144) 8.616 17.382 ( -6.631 -3.828 0.186) 7.659 17.491 ( 0.371 0.214 0.036) 0.430 17.523 ( -0.486 -0.281 -0.198) 0.595 17.944 ( -0.096 -0.055 0.033) 0.116 18.265 ( 5.306 3.063 -0.383) 6.138 18.370 ( 5.772 3.332 0.150) 6.666 18.670 ( -2.089 -1.206 0.076) 2.414 ======================= Grid point 3 (4/54) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 0.000 0.000 0.000) 0.000 1.115 ( 0.000 0.000 0.000) 0.000 1.187 ( 0.000 0.000 -0.000) 0.000 1.305 ( 0.000 0.000 -0.000) 0.000 1.332 ( 0.000 0.000 0.000) 0.000 1.420 ( 0.000 0.000 -0.000) 0.000 1.784 ( 0.000 0.000 -0.000) 0.000 1.856 ( 0.000 0.000 0.000) 0.000 2.157 ( -0.000 -0.000 0.000) 0.000 2.168 ( 0.000 0.000 -0.000) 0.000 2.517 ( 0.000 0.000 0.000) 0.000 2.588 ( 0.000 0.000 -0.000) 0.000 2.864 ( 0.000 0.000 0.000) 0.000 3.101 ( 0.000 0.000 0.000) 0.000 3.170 ( 0.000 0.000 -0.000) 0.000 3.345 ( -0.000 -0.000 -0.000) 0.000 3.347 ( 0.000 0.000 0.000) 0.000 3.664 ( 0.000 0.000 0.000) 0.000 4.380 ( 0.000 0.000 -0.000) 0.000 4.435 ( 0.000 0.000 -0.000) 0.000 4.616 ( 0.000 0.000 -0.000) 0.000 4.669 ( 0.000 0.000 -0.000) 0.000 4.832 ( 0.000 0.000 -0.000) 0.000 4.919 ( 0.000 0.000 0.000) 0.000 4.996 ( 0.000 0.000 0.000) 0.000 5.275 ( 0.000 0.000 -0.000) 0.000 5.342 ( 0.000 0.000 0.000) 0.000 5.635 ( 0.000 0.000 -0.000) 0.000 5.684 ( 0.000 0.000 -0.000) 0.000 5.851 ( 0.000 0.000 -0.000) 0.000 5.932 ( 0.000 0.000 -0.000) 0.000 6.086 ( 0.000 0.000 0.000) 0.000 6.262 ( 0.000 0.000 0.000) 0.000 6.434 ( 0.000 0.000 -0.000) 0.000 6.478 ( 0.000 0.000 0.000) 0.000 6.745 ( 0.000 0.000 0.000) 0.000 6.832 ( 0.000 0.000 -0.000) 0.000 6.869 ( 0.000 0.000 0.000) 0.000 6.894 ( 0.000 0.000 -0.000) 0.000 6.933 ( 0.000 0.000 0.000) 0.000 6.953 ( 0.000 0.000 -0.000) 0.000 7.190 ( 0.000 0.000 0.000) 0.000 7.283 ( 0.000 0.000 -0.000) 0.000 7.503 ( 0.000 0.000 0.000) 0.000 7.655 ( 0.000 0.000 0.000) 0.000 9.044 ( 0.000 0.000 -0.000) 0.000 9.121 ( 0.000 0.000 0.000) 0.000 9.186 ( 0.000 0.000 -0.000) 0.000 9.309 ( 0.000 0.000 0.000) 0.000 9.373 ( -0.000 -0.000 -0.000) 0.000 9.376 ( 0.000 0.000 0.000) 0.000 9.527 ( 0.000 0.000 -0.000) 0.000 9.600 ( 0.000 0.000 0.000) 0.000 9.658 ( 0.000 0.000 -0.000) 0.000 9.869 ( 0.000 0.000 -0.000) 0.000 9.904 ( 0.000 0.000 0.000) 0.000 10.004 ( 0.000 0.000 -0.000) 0.000 10.466 ( 0.000 0.000 0.000) 0.000 10.760 ( 0.000 0.000 0.000) 0.000 10.810 ( 0.000 0.000 -0.000) 0.000 11.177 ( 0.000 0.000 0.000) 0.000 11.438 ( 0.000 0.000 0.000) 0.000 11.529 ( 0.000 0.000 -0.000) 0.000 13.658 ( 0.000 0.000 0.000) 0.000 13.739 ( 0.000 0.000 -0.000) 0.000 13.755 ( 0.000 0.000 0.000) 0.000 13.856 ( 0.000 0.000 -0.000) 0.000 14.243 ( 0.000 0.000 -0.000) 0.000 14.302 ( 0.000 0.000 0.000) 0.000 16.628 ( 0.000 0.000 -0.000) 0.000 16.714 ( 0.000 0.000 0.000) 0.000 16.987 ( 0.000 0.000 0.000) 0.000 17.027 ( 0.000 0.000 0.000) 0.000 17.205 ( 0.000 0.000 -0.000) 0.000 17.288 ( 0.000 0.000 0.000) 0.000 17.497 ( 0.000 0.000 0.000) 0.000 17.515 ( 0.000 0.000 0.000) 0.000 17.942 ( 0.000 0.000 -0.000) 0.000 18.336 ( 0.000 0.000 -0.000) 0.000 18.444 ( 0.000 0.000 -0.000) 0.000 18.637 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 8 (5/54) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 7.574 13.118 0.000) 15.148 0.694 ( 9.519 16.488 0.000) 19.038 1.211 ( 9.298 16.105 0.000) 18.596 1.294 ( -0.456 -0.789 0.000) 0.911 1.425 ( -2.097 -3.632 0.000) 4.194 1.585 ( -4.352 -7.538 0.000) 8.704 1.674 ( 1.304 2.259 0.000) 2.609 1.932 ( -2.936 -5.086 0.000) 5.873 2.079 ( -0.495 -0.858 0.000) 0.990 2.215 ( -1.136 -1.967 0.000) 2.271 2.606 ( -3.694 -6.398 0.000) 7.388 2.647 ( -2.779 -4.813 0.000) 5.557 2.958 ( -0.451 -0.781 0.000) 0.902 3.077 ( 0.436 0.755 0.000) 0.872 3.180 ( 0.885 1.532 0.000) 1.770 3.367 ( -0.390 -0.676 0.000) 0.780 3.464 ( 0.502 0.870 0.000) 1.005 3.500 ( 0.683 1.183 0.000) 1.366 4.334 ( 1.644 2.848 0.000) 3.288 4.426 ( -1.294 -2.242 0.000) 2.589 4.585 ( -1.095 -1.896 0.000) 2.189 4.824 ( -2.364 -4.095 0.000) 4.728 4.897 ( -1.184 -2.051 0.000) 2.368 5.003 ( -1.080 -1.871 0.000) 2.161 5.049 ( -4.818 -8.344 0.000) 9.635 5.241 ( 1.106 1.915 0.000) 2.212 5.309 ( 0.680 1.177 0.000) 1.359 5.476 ( 4.856 8.411 0.000) 9.712 5.730 ( 0.129 0.224 0.000) 0.258 5.903 ( 0.301 0.521 0.000) 0.602 5.905 ( 0.416 0.720 0.000) 0.831 6.131 ( -0.224 -0.388 0.000) 0.448 6.155 ( -2.712 -4.697 0.000) 5.424 6.376 ( 3.733 6.465 0.000) 7.465 6.476 ( 3.500 6.062 0.000) 7.000 6.746 ( -0.185 -0.321 0.000) 0.370 6.758 ( 0.404 0.700 0.000) 0.808 6.873 ( 0.650 1.125 0.000) 1.299 6.949 ( -0.780 -1.351 0.000) 1.560 6.961 ( -0.409 -0.709 0.000) 0.818 6.977 ( -1.444 -2.501 0.000) 2.888 7.214 ( -0.286 -0.495 0.000) 0.572 7.303 ( -1.055 -1.826 0.000) 2.109 7.532 ( -1.501 -2.600 0.000) 3.002 7.576 ( 1.388 2.404 0.000) 2.776 9.064 ( 0.577 1.000 0.000) 1.155 9.108 ( -0.067 -0.116 0.000) 0.134 9.138 ( 0.750 1.300 0.000) 1.501 9.285 ( 1.760 3.049 0.000) 3.520 9.301 ( 0.512 0.886 0.000) 1.023 9.467 ( -0.831 -1.439 0.000) 1.661 9.474 ( 0.616 1.066 0.000) 1.231 9.613 ( 0.760 1.317 0.000) 1.521 9.689 ( -1.317 -2.281 0.000) 2.634 9.875 ( -0.476 -0.824 0.000) 0.952 9.911 ( -0.245 -0.424 0.000) 0.489 10.011 ( -0.290 -0.502 0.000) 0.580 10.408 ( 1.996 3.457 0.000) 3.992 10.734 ( 0.061 0.106 0.000) 0.122 10.873 ( -1.595 -2.763 0.000) 3.190 11.193 ( 0.319 0.552 0.000) 0.637 11.371 ( 1.148 1.989 0.000) 2.297 11.579 ( -1.146 -1.985 0.000) 2.292 13.649 ( 0.074 0.128 0.000) 0.148 13.696 ( 1.046 1.812 0.000) 2.093 13.791 ( -0.861 -1.492 0.000) 1.723 13.850 ( 0.461 0.799 0.000) 0.922 14.264 ( 0.046 0.080 0.000) 0.093 14.265 ( 0.563 0.975 0.000) 1.126 16.609 ( 0.779 1.350 0.000) 1.559 16.706 ( 0.052 0.090 0.000) 0.103 16.931 ( 1.073 1.859 0.000) 2.146 17.051 ( -0.837 -1.450 0.000) 1.675 17.377 ( -4.873 -8.440 0.000) 9.746 17.396 ( -4.862 -8.421 0.000) 9.724 17.488 ( 0.207 0.358 0.000) 0.414 17.526 ( -0.331 -0.574 0.000) 0.662 17.944 ( -0.079 -0.137 0.000) 0.158 18.228 ( 3.413 5.911 0.000) 6.826 18.336 ( 4.582 7.935 0.000) 9.163 18.685 ( -1.174 -2.033 0.000) 2.348 ======================= Grid point 9 (6/54) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 5.780 7.790 0.035) 9.701 1.037 ( 10.283 11.604 -0.997) 15.537 1.251 ( -3.399 -1.345 0.955) 3.778 1.295 ( -1.233 -4.658 -0.240) 4.825 1.337 ( -2.868 -3.302 0.261) 4.382 1.404 ( -3.693 -7.136 -0.706) 8.066 1.807 ( 0.742 4.550 0.423) 4.630 1.863 ( -0.702 -1.687 0.597) 1.922 2.151 ( 2.793 6.933 -2.106) 7.766 2.181 ( 1.740 1.788 4.822) 5.429 2.464 ( -2.398 -8.993 -3.179) 9.835 2.567 ( -0.671 -3.646 0.415) 3.731 2.957 ( -2.707 4.337 -2.126) 5.537 3.105 ( 0.814 4.083 -2.585) 4.901 3.204 ( -0.967 -0.460 3.837) 3.983 3.329 ( -0.955 -0.282 3.774) 3.903 3.390 ( -4.807 -0.530 -3.600) 6.029 3.562 ( 6.087 -6.156 0.079) 8.658 4.396 ( 0.720 3.118 -0.272) 3.211 4.437 ( 0.784 2.601 1.682) 3.195 4.558 ( 2.316 -2.631 -1.007) 3.647 4.715 ( -5.168 -4.133 0.563) 6.641 4.823 ( -2.698 -2.871 -0.115) 3.942 4.911 ( 1.995 -6.499 2.153) 7.131 4.971 ( -1.824 0.149 -2.423) 3.037 5.285 ( 0.762 2.441 -0.706) 2.653 5.343 ( 0.660 0.642 -0.008) 0.921 5.644 ( 3.969 5.572 -0.212) 6.844 5.720 ( -2.959 2.334 1.261) 3.974 5.876 ( -2.220 0.748 -0.490) 2.393 5.943 ( -0.010 0.361 1.713) 1.751 6.071 ( 1.109 -0.745 0.024) 1.336 6.134 ( 2.520 -7.275 -1.295) 7.807 6.515 ( 1.122 7.680 0.010) 7.762 6.569 ( -1.948 7.058 -0.384) 7.332 6.742 ( 0.172 2.108 -2.017) 2.922 6.800 ( 2.920 0.336 1.554) 3.324 6.878 ( -2.694 -3.546 0.336) 4.466 6.898 ( -0.149 -0.520 0.171) 0.568 6.928 ( -0.286 -1.504 -1.251) 1.978 6.946 ( -0.167 -1.246 0.693) 1.436 7.199 ( -0.884 0.257 -0.141) 0.931 7.271 ( 0.120 -1.934 -0.628) 2.037 7.483 ( -0.226 -2.464 0.741) 2.583 7.614 ( 1.973 -1.530 0.424) 2.532 9.073 ( -1.271 1.878 0.338) 2.293 9.110 ( 0.685 -0.168 -0.011) 0.706 9.167 ( 1.301 -0.706 -0.430) 1.541 9.319 ( -0.031 1.260 -0.047) 1.261 9.355 ( 2.042 3.099 -0.127) 3.714 9.424 ( -2.627 -0.623 -0.295) 2.716 9.517 ( 1.769 1.933 1.834) 3.199 9.612 ( -1.534 -0.767 -2.016) 2.646 9.647 ( 0.046 -1.891 0.753) 2.036 9.866 ( 0.111 -0.119 -0.112) 0.198 9.899 ( -0.150 -0.917 0.070) 0.932 10.005 ( -0.094 -0.039 0.038) 0.109 10.474 ( 0.946 2.597 0.208) 2.771 10.745 ( 1.121 0.247 -1.338) 1.763 10.810 ( -1.579 -2.841 0.946) 3.386 11.200 ( -0.745 1.564 0.006) 1.733 11.424 ( 1.982 1.636 0.736) 2.673 11.528 ( -1.361 -2.454 -0.591) 2.868 13.652 ( 0.259 -0.320 -0.218) 0.466 13.731 ( 0.900 1.206 -0.974) 1.793 13.762 ( -0.788 -1.136 1.136) 1.789 13.864 ( -0.042 0.963 -0.292) 1.008 14.260 ( -0.834 1.153 -0.689) 1.581 14.291 ( 1.020 -0.070 0.830) 1.317 16.637 ( 0.226 1.536 0.083) 1.555 16.704 ( 0.263 -0.846 -0.065) 0.889 16.957 ( 1.012 -1.199 -0.059) 1.570 17.038 ( 0.002 0.903 -0.102) 0.909 17.223 ( -3.339 -2.786 0.370) 4.365 17.265 ( -1.180 -5.640 -0.020) 5.762 17.497 ( 0.236 0.375 0.022) 0.444 17.515 ( -0.269 -0.419 -0.053) 0.501 17.941 ( -0.006 -0.120 0.008) 0.120 18.320 ( 1.815 1.748 -0.067) 2.521 18.474 ( 1.565 5.803 0.016) 6.011 18.638 ( -1.161 -1.896 0.027) 2.223 ======================= Grid point 15 (7/54) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( -0.000 -0.000 0.000) 0.000 1.221 ( -0.493 -0.854 0.000) 0.986 1.221 ( 0.493 0.854 0.000) 0.986 1.260 ( -0.000 -0.000 0.000) 0.000 1.268 ( -1.369 -2.372 0.000) 2.739 1.268 ( 1.369 2.372 0.000) 2.739 1.846 ( -0.147 -0.255 0.000) 0.294 1.846 ( 0.147 0.255 0.000) 0.294 2.156 ( -0.000 -0.000 0.000) 0.000 2.343 ( -0.238 -0.412 0.000) 0.476 2.343 ( 0.238 0.412 0.000) 0.476 2.492 ( -0.000 -0.000 0.000) 0.000 3.015 ( -0.000 -0.000 0.000) 0.000 3.194 ( -0.170 -0.294 0.000) 0.339 3.194 ( 0.170 0.294 0.000) 0.339 3.346 ( -0.820 -1.421 0.000) 1.641 3.346 ( 0.820 1.421 0.000) 1.641 3.453 ( -0.000 -0.000 0.000) 0.000 4.483 ( -0.000 -0.000 0.000) 0.000 4.485 ( -0.591 -1.023 0.000) 1.181 4.485 ( 0.591 1.023 0.000) 1.181 4.652 ( -0.000 -0.000 0.000) 0.000 4.797 ( -0.406 -0.703 0.000) 0.811 4.797 ( 0.406 0.703 0.000) 0.811 4.998 ( -0.000 -0.000 0.000) 0.000 5.330 ( -0.421 -0.730 0.000) 0.843 5.330 ( 0.421 0.730 0.000) 0.843 5.726 ( -0.387 -0.671 0.000) 0.775 5.726 ( 0.387 0.671 0.000) 0.775 5.938 ( -1.755 -3.040 0.000) 3.510 5.938 ( 1.755 3.040 0.000) 3.510 6.014 ( -0.000 -0.000 0.000) 0.000 6.066 ( -0.000 -0.000 0.000) 0.000 6.643 ( -1.028 -1.781 0.000) 2.057 6.643 ( 1.028 1.781 0.000) 2.057 6.766 ( 0.000 0.000 0.000) 0.000 6.814 ( -0.190 -0.329 0.000) 0.380 6.814 ( 0.190 0.329 0.000) 0.380 6.904 ( -0.219 -0.379 0.000) 0.438 6.904 ( 0.219 0.379 0.000) 0.438 6.914 ( -0.000 -0.000 0.000) 0.000 7.223 ( -0.276 -0.478 0.000) 0.552 7.223 ( 0.276 0.478 0.000) 0.552 7.451 ( -0.000 -0.000 0.000) 0.000 7.591 ( -0.000 -0.000 0.000) 0.000 9.104 ( -0.010 -0.018 0.000) 0.021 9.104 ( 0.010 0.018 0.000) 0.021 9.153 ( -0.000 -0.000 0.000) 0.000 9.338 ( -0.000 -0.000 0.000) 0.000 9.404 ( -0.640 -1.108 0.000) 1.279 9.404 ( 0.640 1.108 0.000) 1.279 9.556 ( -0.000 -0.000 0.000) 0.000 9.605 ( -0.331 -0.573 0.000) 0.662 9.605 ( 0.331 0.573 0.000) 0.662 9.876 ( -0.299 -0.518 0.000) 0.598 9.876 ( 0.299 0.518 0.000) 0.598 10.005 ( -0.000 -0.000 0.000) 0.000 10.509 ( -0.000 -0.000 0.000) 0.000 10.760 ( -0.270 -0.467 0.000) 0.539 10.760 ( 0.270 0.467 0.000) 0.539 11.221 ( -0.000 -0.000 0.000) 0.000 11.470 ( -0.606 -1.050 0.000) 1.212 11.470 ( 0.606 1.050 0.000) 1.212 13.647 ( -0.000 -0.000 0.000) 0.000 13.746 ( -0.040 -0.069 0.000) 0.080 13.746 ( 0.040 0.069 0.000) 0.080 13.877 ( -0.000 -0.000 0.000) 0.000 14.283 ( -0.082 -0.142 0.000) 0.164 14.283 ( 0.082 0.142 0.000) 0.164 16.674 ( -0.903 -1.564 0.000) 1.806 16.674 ( 0.903 1.564 0.000) 1.806 16.939 ( -0.000 -0.000 0.000) 0.000 17.052 ( -0.000 -0.000 0.000) 0.000 17.195 ( -0.121 -0.209 0.000) 0.241 17.195 ( 0.121 0.209 0.000) 0.241 17.506 ( -0.219 -0.379 0.000) 0.437 17.506 ( 0.219 0.379 0.000) 0.437 17.940 ( -0.000 -0.000 0.000) 0.000 18.338 ( -0.000 -0.000 0.000) 0.000 18.580 ( -1.768 -3.063 0.000) 3.536 18.580 ( 1.768 3.063 0.000) 3.536 ======================= Grid point 43 (8/54) ======================= q-point: ( 0.00 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( 0.000 0.000 21.509) 21.509 0.457 ( 0.000 -0.000 22.333) 22.333 0.709 ( -0.000 0.000 34.866) 34.866 1.394 ( 0.000 0.000 7.501) 7.501 1.551 ( 0.000 0.000 4.955) 4.955 1.729 ( 0.000 0.000 -1.443) 1.443 1.772 ( 0.000 0.000 0.698) 0.698 2.013 ( 0.000 0.000 -2.902) 2.902 2.167 ( 0.000 0.000 3.552) 3.552 2.738 ( 0.000 0.000 3.691) 3.691 2.752 ( 0.000 0.000 -0.802) 0.802 2.824 ( 0.000 -0.000 3.535) 3.535 2.931 ( 0.000 0.000 -4.557) 4.557 3.051 ( 0.000 0.000 -0.299) 0.299 3.252 ( 0.000 0.000 -4.374) 4.374 3.346 ( 0.000 0.000 -1.988) 1.988 3.361 ( 0.000 0.000 -1.336) 1.336 3.383 ( 0.000 0.000 3.115) 3.115 4.269 ( 0.000 0.000 -0.387) 0.387 4.433 ( 0.000 0.000 -10.393) 10.393 4.759 ( 0.000 0.000 -0.436) 0.436 4.886 ( 0.000 0.000 -3.533) 3.533 4.941 ( 0.000 0.000 -1.929) 1.929 4.960 ( 0.000 0.000 -3.877) 3.877 4.983 ( 0.000 0.000 5.094) 5.094 5.074 ( 0.000 0.000 8.922) 8.922 5.216 ( 0.000 0.000 -8.714) 8.714 5.429 ( 0.000 0.000 2.296) 2.296 5.829 ( 0.000 0.000 0.397) 0.397 5.874 ( 0.000 0.000 2.407) 2.407 5.895 ( 0.000 0.000 -3.787) 3.787 5.987 ( 0.000 0.000 0.506) 0.506 6.126 ( 0.000 0.000 1.333) 1.333 6.254 ( 0.000 0.000 7.714) 7.714 6.593 ( 0.000 0.000 -3.968) 3.968 6.733 ( 0.000 0.000 -3.099) 3.099 6.754 ( 0.000 0.000 -3.610) 3.610 6.787 ( 0.000 0.000 -5.055) 5.055 6.913 ( 0.000 0.000 -0.934) 0.934 6.948 ( 0.000 0.000 -1.948) 1.948 7.000 ( 0.000 0.000 0.505) 0.505 7.145 ( 0.000 0.000 -2.716) 2.716 7.283 ( 0.000 0.000 -5.862) 5.862 7.341 ( 0.000 0.000 6.336) 6.336 7.584 ( 0.000 0.000 0.554) 0.554 9.030 ( 0.000 0.000 0.139) 0.139 9.038 ( 0.000 0.000 0.429) 0.429 9.058 ( 0.000 0.000 -2.013) 2.013 9.164 ( 0.000 0.000 2.576) 2.576 9.457 ( 0.000 0.000 -2.745) 2.745 9.486 ( 0.000 0.000 -0.344) 0.344 9.540 ( 0.000 0.000 2.197) 2.197 9.549 ( 0.000 0.000 -0.584) 0.584 9.858 ( 0.000 0.000 -0.631) 0.631 9.980 ( 0.000 0.000 4.514) 4.514 10.108 ( 0.000 0.000 7.014) 7.014 10.285 ( 0.000 0.000 -1.183) 1.183 10.360 ( 0.000 0.000 2.064) 2.064 10.650 ( 0.000 0.000 1.271) 1.271 10.922 ( 0.000 0.000 -1.186) 1.186 10.927 ( 0.000 0.000 -1.142) 1.142 11.276 ( 0.000 0.000 -3.497) 3.497 11.332 ( 0.000 0.000 -0.763) 0.763 13.615 ( 0.000 0.000 -0.475) 0.475 13.671 ( 0.000 0.000 0.688) 0.688 13.825 ( 0.000 0.000 3.014) 3.014 13.937 ( 0.000 0.000 6.706) 6.706 14.226 ( 0.000 0.000 0.290) 0.290 14.289 ( 0.000 0.000 3.073) 3.073 16.609 ( 0.000 0.000 3.237) 3.237 16.869 ( 0.000 0.000 -0.398) 0.398 16.872 ( 0.000 0.000 -0.256) 0.256 17.142 ( 0.000 0.000 5.496) 5.496 17.480 ( 0.000 0.000 0.104) 0.104 17.507 ( 0.000 0.000 -0.240) 0.240 17.649 ( 0.000 0.000 -5.676) 5.676 17.698 ( 0.000 0.000 -3.438) 3.438 17.947 ( 0.000 0.000 -0.118) 0.118 17.987 ( 0.000 0.000 -4.962) 4.962 18.001 ( 0.000 0.000 -4.281) 4.281 18.582 ( 0.000 0.000 -2.199) 2.199 ======================= Grid point 44 (9/54) ======================= q-point: ( 0.17 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 9.097 5.252 10.021) 14.518 0.574 ( 9.640 5.565 15.493) 19.077 1.071 ( 18.706 10.800 22.281) 31.032 1.384 ( -0.624 -0.360 7.384) 7.419 1.527 ( -1.671 -0.964 4.788) 5.162 1.672 ( -3.651 -2.108 -1.398) 4.442 1.732 ( -3.532 -2.039 2.176) 4.623 2.025 ( 0.123 0.071 -3.049) 3.053 2.111 ( -4.225 -2.440 2.324) 5.404 2.439 ( -10.493 -6.058 13.286) 17.981 2.698 ( -3.402 -1.964 -2.004) 4.409 2.735 ( -6.840 -3.949 0.970) 7.958 2.949 ( -7.073 -4.084 -3.921) 9.060 3.031 ( 2.891 1.669 0.721) 3.415 3.230 ( 0.214 0.123 0.922) 0.955 3.290 ( -0.143 -0.083 -5.282) 5.285 3.435 ( 3.088 1.783 1.506) 3.871 3.454 ( 4.517 2.608 -0.742) 5.268 4.276 ( 1.474 0.851 -1.580) 2.322 4.411 ( -1.680 -0.970 -4.654) 5.042 4.729 ( -2.394 -1.382 3.586) 4.528 4.865 ( -1.926 -1.112 -2.376) 3.254 4.908 ( -1.105 -0.638 -2.776) 3.056 4.984 ( 2.696 1.557 -9.039) 9.560 5.074 ( 3.451 1.992 3.326) 5.191 5.094 ( -5.782 -3.338 -2.401) 7.095 5.326 ( 9.282 5.359 -0.653) 10.737 5.474 ( -1.888 -1.090 4.198) 4.730 5.725 ( -0.335 -0.194 -0.808) 0.896 5.814 ( -0.091 -0.053 -1.028) 1.033 5.987 ( 2.393 1.382 0.396) 2.792 6.102 ( 1.440 0.832 0.401) 1.711 6.159 ( 4.578 2.643 -4.207) 6.756 6.341 ( 4.807 2.776 4.642) 7.236 6.431 ( -8.400 -4.850 3.057) 10.170 6.692 ( -2.204 -1.272 -3.516) 4.340 6.747 ( 0.050 0.029 -2.796) 2.796 6.816 ( 1.754 1.013 -3.445) 3.996 6.893 ( -0.974 -0.562 -3.267) 3.456 6.959 ( 0.101 0.059 -1.402) 1.407 7.028 ( -0.558 -0.322 -0.015) 0.644 7.171 ( 0.220 0.127 -3.641) 3.649 7.277 ( -0.527 -0.305 -5.436) 5.470 7.427 ( 5.180 2.991 -0.941) 6.055 7.605 ( 1.410 0.814 -0.286) 1.653 9.057 ( 0.883 0.510 0.017) 1.019 9.060 ( 0.637 0.368 -1.618) 1.777 9.102 ( 3.189 1.841 -1.999) 4.190 9.188 ( 2.523 1.457 1.974) 3.519 9.437 ( -1.884 -1.088 0.818) 2.324 9.455 ( -1.926 -1.112 0.093) 2.225 9.505 ( -0.126 -0.073 0.220) 0.263 9.608 ( 2.396 1.384 0.256) 2.779 9.772 ( -9.809 -5.663 5.063) 12.406 9.891 ( -0.785 -0.453 6.070) 6.137 9.992 ( -0.791 -0.457 3.668) 3.780 10.175 ( -2.885 -1.666 11.669) 12.135 10.344 ( 2.805 1.620 -0.889) 3.359 10.705 ( -0.930 -0.537 -0.967) 1.445 10.920 ( -1.078 -0.623 -0.414) 1.312 11.105 ( 3.561 2.056 -6.814) 7.958 11.323 ( 2.261 1.306 -4.481) 5.187 11.437 ( 5.244 3.027 -7.484) 9.626 13.635 ( 1.177 0.679 0.234) 1.379 13.684 ( 0.832 0.480 1.305) 1.620 13.820 ( -0.334 -0.193 2.743) 2.770 13.926 ( -0.824 -0.476 6.448) 6.518 14.229 ( 0.182 0.105 0.655) 0.688 14.333 ( 2.098 1.211 3.055) 3.899 16.623 ( 1.094 0.632 3.436) 3.661 16.803 ( -2.513 -1.451 5.467) 6.190 16.892 ( 1.750 1.010 -0.421) 2.064 17.120 ( -1.757 -1.015 4.643) 5.068 17.481 ( -0.425 -0.246 -0.240) 0.547 17.513 ( -8.211 -4.741 -3.161) 9.995 17.516 ( -0.141 -0.081 -0.841) 0.857 17.558 ( -7.866 -4.542 -2.188) 9.343 17.945 ( -0.042 -0.024 -0.120) 0.129 18.060 ( 5.434 3.137 -3.878) 7.376 18.127 ( 7.686 4.438 -6.090) 10.764 18.600 ( -0.110 -0.063 -7.833) 7.834 ======================= Grid point 45 (10/54) ======================= q-point: ( 0.33 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 16.127 9.311 -0.178) 18.622 0.833 ( 10.945 6.319 9.325) 15.706 1.335 ( 0.987 0.570 7.122) 7.213 1.364 ( -1.626 -0.939 2.301) 2.970 1.491 ( -2.707 -1.563 7.884) 8.481 1.525 ( -7.029 -4.058 2.450) 8.479 1.736 ( 4.359 2.516 2.070) 5.442 1.967 ( -5.588 -3.226 1.391) 6.600 2.046 ( 2.148 1.240 0.395) 2.512 2.288 ( -3.207 -1.852 6.839) 7.778 2.558 ( -7.017 -4.051 -2.827) 8.582 2.629 ( -2.733 -1.578 0.135) 3.159 2.775 ( -3.890 -2.246 -7.003) 8.320 3.071 ( 0.886 0.511 1.943) 2.195 3.270 ( 1.886 1.089 -0.813) 2.325 3.308 ( 1.415 0.817 -0.952) 1.891 3.461 ( -1.765 -1.019 6.213) 6.539 3.560 ( 3.923 2.265 -4.382) 6.303 4.357 ( 0.907 0.524 0.683) 1.250 4.368 ( 2.249 1.298 -3.692) 4.514 4.662 ( -2.941 -1.698 3.442) 4.835 4.802 ( -4.009 -2.315 -0.247) 4.636 4.889 ( -0.188 -0.108 -2.936) 2.944 4.917 ( -6.682 -3.858 0.329) 7.722 5.003 ( -0.542 -0.313 -4.879) 4.919 5.181 ( 4.447 2.567 0.737) 5.187 5.375 ( -2.214 -1.278 2.915) 3.877 5.549 ( 7.201 4.157 -0.047) 8.315 5.734 ( -0.821 -0.474 1.911) 2.134 5.838 ( 0.819 0.473 -1.880) 2.104 6.039 ( -0.406 -0.234 0.545) 0.719 6.074 ( -2.187 -1.263 4.002) 4.733 6.214 ( 1.360 0.785 -2.460) 2.918 6.356 ( 2.552 1.474 -4.087) 5.039 6.422 ( 1.355 0.782 0.456) 1.630 6.666 ( 0.610 0.352 -2.307) 2.412 6.780 ( 2.427 1.401 -2.078) 3.488 6.859 ( -0.933 -0.539 -4.100) 4.239 6.866 ( 1.097 0.633 -3.641) 3.855 6.945 ( -1.735 -1.002 -0.413) 2.045 6.992 ( -1.462 -0.844 0.649) 1.809 7.165 ( -0.400 -0.231 -1.937) 1.991 7.265 ( 0.019 0.011 -3.747) 3.747 7.496 ( 0.124 0.071 -0.931) 0.942 7.637 ( 1.028 0.594 -1.003) 1.554 9.058 ( -0.530 -0.306 0.159) 0.633 9.079 ( 0.732 0.423 -2.243) 2.397 9.168 ( 2.372 1.369 0.744) 2.838 9.277 ( 4.066 2.347 0.343) 4.707 9.381 ( -1.773 -1.024 3.993) 4.487 9.421 ( -1.757 -1.015 -0.891) 2.216 9.517 ( 0.775 0.447 -3.294) 3.413 9.603 ( -3.832 -2.213 4.179) 6.086 9.659 ( 0.972 0.561 -1.481) 1.858 9.910 ( 1.259 0.727 6.845) 6.998 9.983 ( 0.069 0.040 2.536) 2.537 10.107 ( -2.750 -1.587 9.299) 9.826 10.423 ( 3.008 1.736 -0.714) 3.546 10.685 ( -0.142 -0.082 -2.471) 2.477 10.879 ( -2.046 -1.181 0.288) 2.380 11.142 ( 0.453 0.261 -3.559) 3.597 11.369 ( 1.300 0.750 -4.998) 5.218 11.499 ( 0.752 0.434 -3.984) 4.078 13.672 ( 1.796 1.037 1.779) 2.733 13.709 ( 1.146 0.662 2.217) 2.582 13.809 ( -0.592 -0.342 1.648) 1.784 13.902 ( -0.957 -0.553 5.471) 5.581 14.233 ( 0.120 0.070 0.914) 0.924 14.368 ( 0.826 0.477 4.746) 4.840 16.658 ( 1.483 0.856 4.139) 4.479 16.773 ( -0.378 -0.218 5.388) 5.406 16.949 ( 2.620 1.512 -0.625) 3.089 17.069 ( -2.014 -1.163 3.455) 4.165 17.298 ( -7.348 -4.243 -1.241) 8.575 17.373 ( -6.255 -3.611 -1.095) 7.305 17.491 ( 0.334 0.193 0.027) 0.387 17.516 ( -0.266 -0.154 -0.518) 0.602 17.944 ( -0.093 -0.054 -0.056) 0.121 18.196 ( 4.835 2.791 -6.106) 8.273 18.293 ( 5.196 3.000 -7.740) 9.793 18.574 ( -1.598 -0.923 -8.692) 8.885 ======================= Grid point 46 (11/54) ======================= q-point: (-0.50 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 0.323 0.186 5.894) 5.906 1.161 ( 6.314 3.645 4.445) 8.539 1.221 ( -4.274 -2.468 2.046) 5.342 1.334 ( -0.026 -0.015 3.948) 3.948 1.393 ( -0.665 -0.384 3.501) 3.584 1.453 ( 0.795 0.459 5.467) 5.543 1.762 ( -2.585 -1.493 -1.489) 3.336 1.870 ( -0.849 -0.490 0.994) 1.396 2.095 ( -3.859 -2.228 -3.879) 5.907 2.179 ( -1.348 -0.778 -0.848) 1.772 2.565 ( 6.608 3.815 4.039) 8.633 2.577 ( -1.383 -0.799 -0.307) 1.627 2.797 ( 5.057 2.919 -5.059) 7.726 3.087 ( 0.672 0.388 0.076) 0.779 3.266 ( -2.638 -1.523 0.757) 3.139 3.318 ( -2.954 -1.706 6.462) 7.307 3.425 ( 1.927 1.113 3.900) 4.490 3.615 ( 0.153 0.088 -5.054) 5.057 4.303 ( -2.322 -1.341 -4.464) 5.207 4.468 ( -0.324 -0.187 1.502) 1.548 4.629 ( 3.049 1.761 0.955) 3.648 4.692 ( -3.598 -2.077 1.954) 4.591 4.809 ( -1.288 -0.744 -1.998) 2.490 4.901 ( 0.308 0.178 -1.436) 1.479 5.014 ( 2.248 1.298 0.302) 2.613 5.255 ( 1.343 0.775 -0.000) 1.550 5.379 ( 1.395 0.805 2.263) 2.778 5.632 ( 0.197 0.114 -0.873) 0.903 5.686 ( -4.807 -2.775 0.421) 5.567 5.852 ( 2.014 1.163 -0.303) 2.346 5.943 ( -3.281 -1.894 1.078) 3.939 6.087 ( 0.149 0.086 0.734) 0.754 6.249 ( 0.961 0.555 -1.821) 2.133 6.415 ( -0.669 -0.386 -2.171) 2.304 6.466 ( 4.190 2.419 -0.991) 4.939 6.712 ( 2.122 1.225 -2.765) 3.694 6.815 ( -1.185 -0.684 -4.157) 4.376 6.845 ( -0.781 -0.451 -0.162) 0.916 6.853 ( -0.470 -0.271 -3.437) 3.479 6.914 ( 0.977 0.564 -0.850) 1.412 6.977 ( -0.321 -0.186 0.974) 1.042 7.161 ( 0.348 0.201 -1.722) 1.768 7.299 ( 2.772 1.601 -1.330) 3.466 7.454 ( -3.027 -1.747 -2.028) 4.040 7.636 ( -1.350 -0.779 -2.117) 2.629 9.045 ( -0.322 -0.186 0.129) 0.394 9.087 ( -0.108 -0.062 -2.037) 2.041 9.212 ( 0.975 0.563 1.624) 1.976 9.355 ( -0.919 -0.530 1.513) 1.848 9.358 ( -0.883 -0.510 1.013) 1.437 9.379 ( 2.163 1.249 0.120) 2.500 9.491 ( -2.189 -1.264 -2.627) 3.645 9.586 ( 1.607 0.928 -0.845) 2.039 9.661 ( -0.739 -0.427 0.761) 1.143 9.932 ( 0.160 0.093 7.355) 7.357 10.010 ( 2.408 1.391 4.427) 5.228 10.046 ( -2.113 -1.220 6.884) 7.304 10.456 ( -0.625 -0.361 -0.980) 1.218 10.717 ( 2.627 1.517 -3.059) 4.308 10.835 ( -1.332 -0.769 1.227) 1.967 11.142 ( -0.293 -0.169 -3.286) 3.303 11.371 ( -1.214 -0.701 -5.960) 6.123 11.516 ( 0.991 0.572 -1.704) 2.053 13.714 ( 1.120 0.646 4.963) 5.129 13.733 ( 0.936 0.540 0.867) 1.385 13.786 ( -1.386 -0.800 2.100) 2.640 13.891 ( 0.252 0.146 3.446) 3.459 14.236 ( 0.112 0.065 0.667) 0.679 14.372 ( -0.507 -0.293 5.292) 5.324 16.676 ( -0.192 -0.111 4.645) 4.651 16.774 ( 0.280 0.161 5.681) 5.690 16.990 ( 0.142 0.082 -0.354) 0.390 17.050 ( 0.522 0.301 2.737) 2.802 17.188 ( -1.060 -0.612 -1.562) 1.984 17.282 ( -0.310 -0.179 -0.640) 0.733 17.496 ( -0.093 -0.053 -0.119) 0.160 17.513 ( 0.230 0.133 -0.167) 0.314 17.942 ( -0.031 -0.018 -0.063) 0.073 18.265 ( 0.286 0.165 -6.602) 6.610 18.358 ( -0.124 -0.072 -8.467) 8.469 18.547 ( -0.075 -0.044 -8.619) 8.619 ======================= Grid point 48 (12/54) ======================= q-point: (-0.33 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( -14.732 -8.506 3.766) 17.423 0.868 ( -12.659 -7.309 6.986) 16.202 1.338 ( -0.190 -0.110 7.483) 7.486 1.399 ( 1.629 0.940 6.661) 6.921 1.464 ( 3.287 1.898 5.015) 6.289 1.518 ( 1.286 0.742 0.760) 1.668 1.668 ( 0.414 0.239 0.232) 0.531 1.915 ( 3.543 2.046 0.856) 4.180 2.013 ( 1.917 1.107 -1.675) 2.776 2.274 ( 5.639 3.256 3.642) 7.461 2.566 ( 1.196 0.690 -0.937) 1.669 2.686 ( 3.474 2.006 1.978) 4.472 2.947 ( 4.442 2.565 -2.451) 5.685 3.097 ( -1.653 -0.954 1.469) 2.408 3.185 ( 0.106 0.061 -0.191) 0.227 3.272 ( -0.708 -0.409 2.362) 2.499 3.468 ( 0.151 0.087 0.230) 0.288 3.567 ( -3.749 -2.165 -2.695) 5.100 4.267 ( -0.358 -0.207 -6.570) 6.583 4.403 ( -2.342 -1.352 1.639) 3.162 4.637 ( -0.085 -0.049 3.230) 3.231 4.759 ( 4.151 2.396 -0.924) 4.881 4.834 ( 2.551 1.473 -3.135) 4.302 4.942 ( 3.198 1.847 -0.940) 3.811 5.091 ( 3.504 2.023 -0.634) 4.095 5.270 ( 0.128 0.074 -0.216) 0.262 5.368 ( -3.232 -1.866 3.400) 5.049 5.513 ( -7.463 -4.309 0.004) 8.617 5.641 ( 1.258 0.726 -1.368) 1.996 5.883 ( 0.396 0.229 0.081) 0.464 5.930 ( 1.594 0.921 -1.120) 2.155 6.059 ( -2.730 -1.576 1.142) 3.353 6.266 ( 0.143 0.083 -2.801) 2.805 6.364 ( -2.635 -1.521 -0.557) 3.093 6.534 ( 0.465 0.268 4.231) 4.265 6.726 ( -0.577 -0.333 -4.513) 4.562 6.748 ( -1.400 -0.808 1.181) 2.002 6.842 ( -0.069 -0.040 -3.801) 3.802 6.888 ( 0.810 0.468 -4.260) 4.362 6.947 ( 1.183 0.683 -1.198) 1.817 6.978 ( 1.178 0.680 0.839) 1.598 7.192 ( 2.003 1.156 -1.961) 3.032 7.358 ( -2.273 -1.313 2.401) 3.558 7.388 ( 1.394 0.805 -8.128) 8.286 7.577 ( -2.823 -1.630 -2.273) 3.974 9.044 ( 0.067 0.038 -0.351) 0.360 9.074 ( -0.828 -0.478 -1.385) 1.683 9.208 ( -1.122 -0.648 1.769) 2.193 9.267 ( -4.666 -2.694 -1.449) 5.579 9.372 ( 1.557 0.899 3.273) 3.735 9.428 ( 0.607 0.351 -0.404) 0.809 9.482 ( 1.627 0.939 0.112) 1.881 9.611 ( -0.331 -0.191 -0.084) 0.391 9.664 ( 2.116 1.222 -0.475) 2.489 9.914 ( -1.311 -0.757 5.512) 5.716 10.008 ( -1.002 -0.579 4.982) 5.114 10.090 ( 3.667 2.117 8.767) 9.736 10.406 ( -2.993 -1.728 -1.316) 3.698 10.776 ( 1.090 0.629 0.062) 1.260 10.831 ( 1.512 0.873 -0.582) 1.840 11.133 ( -0.467 -0.269 -4.549) 4.581 11.325 ( -2.141 -1.236 -4.875) 5.466 11.533 ( -0.215 -0.124 -3.823) 3.831 13.711 ( -1.215 -0.702 4.049) 4.285 13.723 ( -2.002 -1.156 0.158) 2.317 13.786 ( 1.518 0.877 3.155) 3.609 13.909 ( 0.951 0.549 4.044) 4.190 14.236 ( -0.186 -0.108 0.078) 0.229 14.350 ( -1.100 -0.635 5.376) 5.524 16.654 ( -1.358 -0.784 4.076) 4.367 16.780 ( 0.352 0.203 6.055) 6.069 16.954 ( -2.528 -1.460 -0.383) 2.944 17.078 ( 1.712 0.989 3.619) 4.123 17.262 ( 6.731 3.886 -2.355) 8.121 17.365 ( 6.254 3.611 -1.541) 7.384 17.490 ( -0.301 -0.174 -0.060) 0.353 17.524 ( 0.508 0.293 -0.074) 0.591 17.942 ( 0.062 0.036 -0.121) 0.140 18.208 ( -4.461 -2.576 -5.779) 7.742 18.288 ( -5.323 -3.073 -7.885) 9.998 18.572 ( 1.584 0.914 -8.762) 8.951 ======================= Grid point 49 (13/54) ======================= q-point: (-0.17 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( -10.268 -5.928 9.453) 15.164 0.592 ( -10.122 -5.844 15.913) 19.744 1.057 ( -18.426 -10.638 22.548) 31.001 1.384 ( 0.647 0.374 7.294) 7.332 1.527 ( 1.993 1.151 4.877) 5.392 1.654 ( 5.608 3.238 -2.057) 6.794 1.740 ( 2.629 1.518 1.635) 3.449 2.011 ( 2.213 1.278 -1.752) 3.098 2.109 ( 4.013 2.317 1.473) 4.862 2.437 ( 10.004 5.776 12.159) 16.771 2.667 ( 5.904 3.409 -1.282) 6.937 2.774 ( 4.219 2.436 0.942) 4.962 3.003 ( 1.575 0.909 -2.256) 2.898 3.033 ( -3.490 -2.015 -0.924) 4.135 3.213 ( 1.549 0.894 1.594) 2.396 3.293 ( 1.558 0.900 -1.210) 2.168 3.418 ( -3.599 -2.078 -3.493) 5.429 3.461 ( -4.348 -2.511 0.794) 5.083 4.269 ( -0.031 -0.018 -3.257) 3.257 4.399 ( 1.870 1.079 -4.417) 4.916 4.690 ( 4.433 2.559 2.925) 5.895 4.847 ( 3.299 1.905 -2.037) 4.320 4.890 ( 1.322 0.763 -3.108) 3.463 4.971 ( -0.918 -0.530 -3.195) 3.366 5.113 ( -5.984 -3.455 -1.827) 7.147 5.233 ( -0.891 -0.515 -6.210) 6.294 5.271 ( -4.722 -2.726 4.484) 7.059 5.415 ( 0.135 0.078 3.315) 3.319 5.701 ( 3.730 2.153 -1.668) 4.619 5.924 ( 1.321 0.763 3.265) 3.603 5.945 ( -2.341 -1.352 -2.390) 3.608 5.975 ( -0.421 -0.243 -0.812) 0.946 6.188 ( -4.954 -2.860 -1.840) 6.009 6.342 ( -2.117 -1.222 2.161) 3.263 6.514 ( 0.586 0.338 4.918) 4.965 6.725 ( 0.694 0.401 -4.549) 4.619 6.754 ( 0.497 0.287 -0.722) 0.922 6.811 ( -1.744 -1.007 -4.297) 4.746 6.901 ( 0.460 0.265 -3.159) 3.203 6.955 ( -0.131 -0.075 -1.210) 1.220 7.020 ( 1.008 0.582 -0.312) 1.205 7.208 ( -2.375 -1.371 -5.338) 6.001 7.290 ( -1.208 -0.697 -5.815) 5.980 7.385 ( -2.563 -1.480 -0.414) 2.988 7.564 ( 1.702 0.983 0.203) 1.976 9.036 ( -0.642 -0.371 -0.334) 0.813 9.061 ( -0.190 -0.110 -1.719) 1.733 9.137 ( -5.720 -3.302 -1.796) 6.844 9.177 ( -1.088 -0.628 2.283) 2.606 9.427 ( 2.424 1.399 0.919) 2.946 9.454 ( 1.815 1.048 -0.426) 2.139 9.514 ( 0.617 0.356 1.182) 1.380 9.591 ( -1.273 -0.735 0.341) 1.509 9.782 ( 8.344 4.817 3.907) 10.397 9.893 ( 0.770 0.444 6.289) 6.352 9.997 ( 0.246 0.142 3.847) 3.857 10.175 ( 3.284 1.896 11.811) 12.404 10.333 ( -2.450 -1.415 -1.200) 3.074 10.766 ( -1.702 -0.983 1.107) 2.256 10.886 ( 2.223 1.284 -1.969) 3.236 11.101 ( -3.328 -1.921 -7.557) 8.477 11.285 ( -0.855 -0.494 -4.047) 4.165 11.468 ( -6.025 -3.479 -7.255) 10.051 13.655 ( -2.525 -1.458 0.120) 2.918 13.689 ( -1.185 -0.684 1.165) 1.797 13.816 ( 0.806 0.465 2.984) 3.126 13.929 ( 0.598 0.345 6.035) 6.074 14.228 ( -0.258 -0.149 0.148) 0.332 14.322 ( -1.355 -0.783 3.693) 4.011 16.622 ( -1.029 -0.594 3.451) 3.650 16.806 ( 2.212 1.277 5.525) 6.087 16.896 ( -1.887 -1.090 -0.229) 2.191 17.122 ( 1.571 0.907 4.555) 4.903 17.466 ( 7.321 4.227 -2.797) 8.904 17.483 ( 0.000 0.000 -0.000) 0.000 17.542 ( 2.917 1.684 -1.719) 3.782 17.552 ( 7.680 4.434 -1.730) 9.035 17.944 ( 0.084 0.049 -0.195) 0.218 18.076 ( -5.626 -3.248 -3.796) 7.525 18.121 ( -7.697 -4.444 -6.269) 10.877 18.599 ( 0.192 0.111 -7.837) 7.840 ======================= Grid point 51 (14/54) ======================= q-point: ( 0.17 0.17 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 8.954 17.529 1.560) 19.745 0.763 ( 5.112 10.776 10.412) 15.832 1.318 ( 3.366 5.915 8.623) 10.985 1.369 ( -1.119 -0.085 7.192) 7.279 1.484 ( -0.254 -3.251 5.815) 6.667 1.597 ( -2.682 -4.688 1.505) 5.606 1.683 ( 2.128 0.039 1.504) 2.606 1.954 ( -0.996 -5.656 1.352) 5.900 2.056 ( -0.185 -2.312 -1.545) 2.787 2.315 ( -2.442 -4.568 7.998) 9.529 2.578 ( -2.779 -6.832 -2.141) 7.680 2.646 ( -6.274 -4.463 -0.215) 7.702 2.928 ( -5.949 2.224 -2.594) 6.861 3.077 ( 0.099 1.971 0.972) 2.200 3.226 ( 2.603 -0.484 0.373) 2.674 3.286 ( 1.489 -1.025 -2.925) 3.438 3.472 ( 1.994 1.399 -2.195) 3.279 3.519 ( 0.119 2.650 2.603) 3.716 4.302 ( 3.753 1.261 -3.729) 5.439 4.387 ( -0.518 0.232 -0.289) 0.637 4.652 ( -0.212 -3.491 3.434) 4.902 4.804 ( -0.157 -3.680 -1.021) 3.822 4.877 ( -0.647 -3.742 -2.513) 4.554 4.939 ( -1.181 -2.639 -4.286) 5.169 5.076 ( -6.316 -2.519 0.728) 6.839 5.197 ( -1.442 6.546 -1.451) 6.858 5.374 ( 0.902 -1.752 4.107) 4.555 5.471 ( 5.248 5.976 -0.856) 8.000 5.733 ( 3.946 0.314 0.153) 3.962 5.886 ( -2.573 3.125 -1.207) 4.224 5.930 ( 3.422 -3.066 1.656) 4.884 6.090 ( 4.512 -2.480 -1.747) 5.437 6.192 ( -5.607 0.412 0.571) 5.651 6.354 ( 0.932 3.128 -1.110) 3.447 6.514 ( -0.662 5.807 2.447) 6.336 6.700 ( -2.259 1.279 -4.019) 4.785 6.759 ( 0.871 0.791 -0.623) 1.331 6.833 ( 1.227 0.674 -3.588) 3.852 6.882 ( -1.227 -0.511 -4.392) 4.589 6.954 ( -0.431 -0.683 -1.035) 1.313 6.992 ( -0.613 -2.535 0.550) 2.666 7.182 ( -1.956 -0.376 -2.663) 3.326 7.292 ( -1.643 2.000 -3.472) 4.330 7.460 ( 3.114 -1.154 -2.096) 3.928 7.581 ( 2.712 -0.991 -0.768) 2.988 9.059 ( 1.266 0.192 -0.828) 1.525 9.075 ( 0.541 0.827 -1.288) 1.623 9.159 ( -0.776 2.367 0.905) 2.651 9.250 ( 2.750 4.076 -0.210) 4.921 9.387 ( -0.895 -2.171 3.159) 3.936 9.439 ( -0.200 -0.444 -0.734) 0.881 9.506 ( 0.554 -0.540 -0.641) 1.004 9.621 ( 1.328 -0.084 2.436) 2.776 9.661 ( -3.558 -3.354 -0.637) 4.931 9.904 ( 0.624 1.401 5.579) 5.786 9.991 ( -0.650 0.432 3.745) 3.826 10.119 ( -1.455 -3.460 9.775) 10.471 10.395 ( 2.620 3.165 -1.035) 4.237 10.725 ( -3.429 1.060 -0.875) 3.694 10.872 ( 0.214 -3.120 -0.267) 3.139 11.144 ( 1.118 1.364 -4.568) 4.896 11.326 ( 2.505 0.453 -4.625) 5.279 11.512 ( -0.533 1.914 -4.937) 5.322 13.681 ( -0.321 2.586 2.344) 3.505 13.707 ( 0.459 1.639 1.138) 2.047 13.804 ( 0.121 -1.277 2.610) 2.908 13.911 ( -0.832 -0.903 5.010) 5.158 14.238 ( 0.260 0.733 0.510) 0.930 14.349 ( 1.210 0.431 4.689) 4.862 16.648 ( 1.077 1.638 3.883) 4.350 16.780 ( -0.703 -0.621 5.883) 5.957 16.928 ( 0.944 2.060 -0.326) 2.289 17.088 ( -1.332 -1.729 3.676) 4.275 17.344 ( -2.681 -8.878 -2.553) 9.619 17.392 ( -4.827 -7.850 -0.993) 9.269 17.488 ( 0.211 0.282 0.019) 0.352 17.524 ( -0.570 -0.291 -0.276) 0.697 17.943 ( -0.016 -0.137 -0.091) 0.165 18.168 ( 2.426 5.253 -5.783) 8.180 18.261 ( 4.347 7.169 -7.366) 11.160 18.584 ( -0.751 -1.490 -8.753) 8.910 ======================= Grid point 52 (15/54) ======================= q-point: ( 0.33 0.17 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 4.793 7.403 5.648) 10.473 1.055 ( 11.080 13.153 3.038) 17.464 1.293 ( -1.252 -4.205 0.723) 4.447 1.327 ( -2.926 -2.330 5.445) 6.607 1.390 ( -5.732 -6.175 4.644) 9.620 1.462 ( -1.754 -3.210 6.764) 7.690 1.788 ( 0.609 2.365 -1.560) 2.898 1.883 ( -1.303 -2.989 0.804) 3.358 2.099 ( 2.666 2.280 -1.733) 3.913 2.282 ( -3.947 1.361 2.026) 4.640 2.390 ( 1.010 -8.532 -2.421) 8.926 2.562 ( -0.139 -3.134 -0.738) 3.223 2.887 ( -3.716 8.266 -3.706) 9.791 3.085 ( -0.122 0.069 0.872) 0.884 3.251 ( 1.259 -2.753 -4.243) 5.212 3.337 ( 2.445 2.192 5.225) 6.171 3.454 ( -4.757 0.303 5.389) 7.194 3.552 ( 3.951 -2.853 -1.077) 4.991 4.367 ( -2.516 2.592 -1.984) 4.121 4.434 ( 5.457 3.180 -0.514) 6.337 4.595 ( -0.600 -3.672 2.676) 4.583 4.718 ( -4.011 -5.085 -0.386) 6.489 4.814 ( -1.283 -2.879 -0.262) 3.163 4.892 ( 0.031 -3.812 -2.733) 4.691 4.986 ( -0.471 0.379 2.183) 2.265 5.256 ( 0.659 3.108 -1.590) 3.553 5.371 ( 0.519 1.079 2.161) 2.470 5.616 ( 3.261 2.747 -1.882) 4.660 5.762 ( -2.090 1.943 1.667) 3.305 5.868 ( -2.057 2.047 -0.359) 2.924 5.987 ( -0.160 -1.311 2.612) 2.927 6.057 ( 1.184 -3.476 -1.125) 3.840 6.126 ( 2.203 -3.814 0.189) 4.408 6.458 ( 1.806 7.102 -4.791) 8.755 6.551 ( -3.375 6.051 -2.636) 7.413 6.696 ( 0.782 2.020 -2.313) 3.169 6.794 ( 1.819 -0.854 -2.109) 2.913 6.836 ( -0.666 -0.640 -3.948) 4.054 6.872 ( -0.065 -0.806 -2.511) 2.638 6.914 ( -1.245 -0.942 0.566) 1.661 6.971 ( 0.277 -1.264 0.670) 1.457 7.153 ( -0.388 -0.885 -2.080) 2.293 7.295 ( 0.020 2.525 -0.990) 2.712 7.451 ( -0.243 -4.130 -1.205) 4.309 7.609 ( 1.613 -2.040 -1.191) 2.860 9.067 ( -0.630 0.230 -1.296) 1.459 9.093 ( -0.109 1.808 -0.353) 1.845 9.181 ( 1.584 -0.392 1.157) 2.000 9.330 ( 1.988 1.487 0.853) 2.625 9.364 ( -0.310 0.574 0.829) 1.055 9.418 ( -1.815 0.325 0.007) 1.844 9.527 ( -0.039 0.778 -3.787) 3.866 9.571 ( -1.443 -0.689 1.500) 2.193 9.647 ( 0.945 -1.639 0.503) 1.957 9.935 ( 0.572 1.538 8.026) 8.192 9.991 ( 0.494 0.568 3.254) 3.340 10.058 ( -1.434 -2.828 7.244) 7.907 10.467 ( 1.017 2.247 -0.897) 2.624 10.698 ( -0.048 0.632 -2.781) 2.853 10.833 ( -0.620 -2.570 0.838) 2.774 11.166 ( -0.521 1.673 -3.257) 3.699 11.364 ( 1.160 -0.557 -6.081) 6.215 11.509 ( -0.199 0.036 -1.685) 1.697 13.704 ( 0.690 1.197 4.590) 4.793 13.730 ( 0.195 0.942 1.767) 2.012 13.800 ( -0.048 0.044 1.860) 1.861 13.886 ( -0.456 -1.015 2.950) 3.153 14.249 ( -0.301 1.264 0.879) 1.569 14.366 ( 0.547 -0.509 4.976) 5.031 16.686 ( 0.496 1.850 4.741) 5.113 16.765 ( -0.047 -0.834 5.666) 5.728 16.961 ( 1.282 -0.611 0.079) 1.422 17.061 ( -0.385 0.716 2.378) 2.513 17.209 ( -3.173 -3.782 -1.460) 5.148 17.264 ( -1.229 -5.013 -0.233) 5.167 17.497 ( 0.215 0.319 -0.054) 0.388 17.513 ( -0.269 -0.243 -0.207) 0.417 17.941 ( -0.006 -0.117 -0.037) 0.123 18.247 ( 1.692 1.572 -6.851) 7.230 18.387 ( 1.373 5.219 -8.537) 10.100 18.547 ( -0.917 -1.661 -8.662) 8.868 ======================= Grid point 53 (16/54) ======================= q-point: (-0.50 0.17 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( -8.630 -0.570 7.013) 11.135 1.074 ( -15.995 -4.759 1.918) 16.798 1.284 ( 4.221 -1.233 3.299) 5.498 1.325 ( 6.239 2.675 4.529) 8.161 1.402 ( 4.860 1.685 5.038) 7.199 1.458 ( 5.762 -0.500 5.162) 7.752 1.772 ( -5.351 2.090 -2.047) 6.098 1.869 ( 2.135 0.109 0.613) 2.224 2.074 ( -7.026 0.729 -4.051) 8.143 2.209 ( 3.332 3.157 1.301) 4.771 2.492 ( 7.624 -6.109 -0.383) 9.777 2.558 ( 3.853 -1.471 0.126) 4.126 2.952 ( -0.075 4.993 -2.396) 5.538 3.088 ( 1.305 -0.482 -1.124) 1.788 3.223 ( -1.301 -1.390 -2.617) 3.236 3.301 ( -4.548 0.936 6.838) 8.266 3.459 ( 1.663 2.340 1.782) 3.379 3.564 ( 1.130 -4.200 0.628) 4.394 4.334 ( -4.448 3.920 -4.252) 7.296 4.439 ( -3.298 -2.090 1.410) 4.151 4.613 ( 2.023 -2.857 3.042) 4.638 4.704 ( 5.782 2.935 -0.384) 6.495 4.799 ( 2.047 0.427 -2.328) 3.129 4.877 ( 2.428 -2.063 -0.890) 3.308 5.021 ( 3.189 -0.845 1.934) 3.824 5.271 ( -0.952 0.215 -1.719) 1.977 5.381 ( -0.458 -0.767 3.114) 3.239 5.606 ( -5.596 -1.062 -2.939) 6.409 5.734 ( -3.213 5.396 1.215) 6.397 5.887 ( 0.354 2.168 0.490) 2.251 5.921 ( -1.574 -0.536 -0.394) 1.709 6.070 ( 0.650 -1.530 0.380) 1.705 6.158 ( 5.436 -4.850 0.542) 7.305 6.464 ( -6.552 2.072 -4.033) 7.968 6.565 ( -1.058 3.752 -1.821) 4.303 6.730 ( -0.348 -0.707 -3.636) 3.720 6.777 ( -0.909 -0.927 -0.330) 1.340 6.835 ( 0.301 0.307 -3.624) 3.650 6.864 ( 1.384 0.175 -2.250) 2.647 6.924 ( 1.506 0.055 -0.703) 1.663 6.964 ( 0.441 -0.802 0.926) 1.302 7.156 ( 1.537 -0.326 -2.254) 2.747 7.335 ( 0.531 -0.416 1.659) 1.791 7.406 ( 0.490 -0.061 -3.964) 3.995 7.596 ( -0.588 -1.619 -1.588) 2.342 9.059 ( -0.631 0.878 -1.091) 1.536 9.095 ( -1.316 0.977 -0.476) 1.707 9.191 ( 0.604 -2.073 1.279) 2.510 9.325 ( -2.271 -0.514 0.367) 2.357 9.368 ( -0.616 0.329 0.755) 1.029 9.425 ( 1.104 1.238 0.212) 1.672 9.496 ( -1.930 1.745 -1.306) 2.911 9.603 ( 2.315 0.671 -2.347) 3.364 9.632 ( 0.107 -1.917 1.907) 2.706 9.936 ( -1.405 0.169 6.666) 6.814 10.011 ( -0.504 -1.702 6.126) 6.378 10.041 ( 3.150 1.228 5.877) 6.780 10.460 ( -3.032 0.601 -1.173) 3.306 10.726 ( 2.134 -1.213 -2.409) 3.439 10.818 ( 1.179 0.078 1.026) 1.565 11.163 ( -1.444 1.469 -3.521) 4.079 11.351 ( -1.375 -0.588 -5.848) 6.036 11.519 ( 1.048 -0.389 -1.846) 2.158 13.714 ( -0.343 -0.631 5.431) 5.478 13.740 ( -0.002 -0.268 0.981) 1.017 13.787 ( -1.159 0.875 2.550) 2.935 13.889 ( 1.316 -0.255 2.332) 2.690 14.251 ( -0.793 0.845 0.592) 1.301 14.360 ( -0.424 -0.451 5.189) 5.226 16.684 ( -1.972 0.598 4.660) 5.095 16.768 ( 0.983 -0.529 5.967) 6.070 16.962 ( 0.012 -1.507 0.068) 1.508 17.066 ( -0.067 0.394 2.676) 2.705 17.197 ( 3.649 1.371 -1.972) 4.368 17.263 ( 4.875 -1.161 -0.375) 5.026 17.496 ( -0.418 0.029 -0.102) 0.432 17.515 ( 0.534 -0.023 -0.085) 0.541 17.941 ( 0.070 -0.035 -0.052) 0.094 18.249 ( -1.938 -0.827 -6.791) 7.110 18.387 ( -5.297 1.475 -8.541) 10.158 18.546 ( 1.827 0.007 -8.693) 8.882 ======================= Grid point 58 (17/54) ======================= q-point: ( 0.33 0.33 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( -0.000 -0.000 7.045) 7.045 1.199 ( -0.000 -0.000 -1.016) 1.016 1.215 ( 0.000 -0.000 1.331) 1.331 1.312 ( -0.000 -0.000 5.502) 5.502 1.358 ( -0.000 -0.000 8.188) 8.188 1.364 ( 0.000 0.000 6.422) 6.422 1.827 ( 0.000 -0.000 -2.030) 2.030 1.844 ( -0.000 -0.000 -0.450) 0.450 2.137 ( -0.000 -0.000 -1.844) 1.844 2.245 ( 0.000 -0.000 -5.536) 5.536 2.351 ( -0.000 -0.000 -2.148) 2.148 2.509 ( -0.000 -0.000 1.516) 1.516 3.023 ( -0.000 -0.000 -7.323) 7.323 3.042 ( 0.000 -0.000 2.357) 2.357 3.210 ( -0.000 -0.000 -4.959) 4.959 3.405 ( 0.000 -0.000 8.915) 8.915 3.463 ( -0.000 -0.000 1.436) 1.436 3.474 ( -0.000 -0.000 5.745) 5.745 4.436 ( -0.000 -0.000 -1.545) 1.545 4.478 ( -0.000 -0.000 -0.539) 0.539 4.534 ( -0.000 -0.000 1.799) 1.799 4.641 ( -0.000 -0.000 -0.965) 0.965 4.783 ( -0.000 -0.000 0.159) 0.159 4.828 ( -0.000 -0.000 1.742) 1.742 5.001 ( -0.000 -0.000 0.131) 0.131 5.286 ( -0.000 -0.000 -2.542) 2.542 5.384 ( -0.000 -0.000 2.749) 2.749 5.662 ( -0.000 -0.000 -2.800) 2.800 5.774 ( -0.000 -0.000 0.917) 0.917 5.935 ( -0.000 -0.000 0.839) 0.839 5.967 ( 0.000 -0.000 1.903) 1.903 5.984 ( -0.000 -0.000 -1.973) 1.973 6.089 ( -0.000 -0.000 1.174) 1.174 6.582 ( -0.000 -0.000 -5.313) 5.313 6.586 ( 0.000 0.000 -6.416) 6.416 6.740 ( 0.000 -0.000 -2.217) 2.217 6.747 ( -0.000 -0.000 -2.590) 2.590 6.827 ( -0.000 -0.000 -3.567) 3.567 6.870 ( -0.000 -0.000 0.762) 0.762 6.915 ( -0.000 -0.000 -0.110) 0.110 6.941 ( 0.000 -0.000 0.573) 0.573 7.142 ( -0.000 -0.000 -1.817) 1.817 7.343 ( -0.000 -0.000 6.218) 6.218 7.378 ( 0.000 0.000 -6.684) 6.684 7.585 ( -0.000 -0.000 -0.896) 0.896 9.068 ( -0.000 -0.000 -1.844) 1.844 9.135 ( -0.000 -0.000 1.457) 1.457 9.158 ( -0.000 -0.000 0.167) 0.167 9.339 ( -0.000 -0.000 1.042) 1.042 9.385 ( -0.000 -0.000 -1.457) 1.457 9.418 ( -0.000 -0.000 0.767) 0.767 9.548 ( -0.000 0.000 -3.188) 3.188 9.570 ( 0.000 -0.000 -3.099) 3.099 9.613 ( -0.000 -0.000 4.666) 4.666 9.963 ( 0.000 -0.000 7.932) 7.932 9.992 ( -0.000 -0.000 8.928) 8.928 10.019 ( -0.000 -0.000 1.481) 1.481 10.498 ( -0.000 -0.000 -1.113) 1.113 10.700 ( -0.000 -0.000 -3.071) 3.071 10.802 ( -0.000 -0.000 1.378) 1.378 11.189 ( 0.000 -0.000 -3.098) 3.098 11.358 ( -0.000 -0.000 -6.987) 6.987 11.505 ( -0.000 -0.000 -0.477) 0.477 13.714 ( -0.000 -0.000 6.448) 6.448 13.736 ( -0.000 -0.000 1.216) 1.216 13.813 ( -0.000 -0.000 4.236) 4.236 13.868 ( -0.000 -0.000 -0.778) 0.778 14.267 ( -0.000 -0.000 0.926) 0.926 14.359 ( -0.000 -0.000 4.832) 4.832 16.728 ( -0.000 0.000 5.180) 5.180 16.735 ( 0.000 -0.000 5.882) 5.882 16.947 ( -0.000 -0.000 0.508) 0.508 17.077 ( -0.000 -0.000 2.482) 2.482 17.161 ( -0.000 -0.000 -2.179) 2.179 17.209 ( -0.000 -0.000 0.243) 0.243 17.503 ( 0.000 -0.000 -0.188) 0.188 17.507 ( -0.000 -0.000 -0.006) 0.006 17.940 ( -0.000 -0.000 -0.019) 0.019 18.263 ( -0.000 -0.000 -7.137) 7.137 18.467 ( 0.000 -0.000 -9.823) 9.823 18.511 ( -0.000 0.000 -7.881) 7.881 ======================= Grid point 86 (18/54) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 0.000 0.000 20.154) 20.154 0.885 ( 0.000 0.000 21.336) 21.336 1.331 ( 0.000 0.000 27.866) 27.866 1.577 ( 0.000 0.000 10.613) 10.613 1.675 ( 0.000 0.000 7.180) 7.180 1.703 ( 0.000 0.000 -1.026) 1.026 1.780 ( 0.000 0.000 0.158) 0.158 1.984 ( 0.000 0.000 0.118) 0.118 2.214 ( 0.000 0.000 1.151) 1.151 2.702 ( 0.000 0.000 -5.349) 5.349 2.834 ( 0.000 0.000 5.640) 5.640 2.883 ( 0.000 0.000 0.544) 0.544 2.901 ( 0.000 0.000 3.194) 3.194 3.002 ( 0.000 0.000 -3.845) 3.845 3.114 ( 0.000 0.000 -9.091) 9.091 3.292 ( 0.000 0.000 -3.554) 3.554 3.318 ( 0.000 0.000 -3.014) 3.014 3.482 ( 0.000 0.000 6.619) 6.619 4.272 ( 0.000 0.000 -5.683) 5.683 4.285 ( 0.000 0.000 2.469) 2.469 4.687 ( 0.000 0.000 -5.116) 5.116 4.811 ( 0.000 0.000 -4.185) 4.185 4.859 ( 0.000 0.000 -5.659) 5.659 4.899 ( 0.000 0.000 -2.875) 2.875 5.029 ( 0.000 0.000 -9.959) 9.959 5.115 ( 0.000 0.000 8.128) 8.128 5.267 ( 0.000 0.000 9.602) 9.602 5.451 ( 0.000 0.000 0.359) 0.359 5.807 ( 0.000 0.000 -5.363) 5.363 5.853 ( 0.000 0.000 2.046) 2.046 5.930 ( 0.000 0.000 3.038) 3.038 5.974 ( 0.000 0.000 -1.719) 1.719 6.160 ( 0.000 0.000 1.500) 1.500 6.409 ( 0.000 0.000 7.188) 7.188 6.478 ( 0.000 0.000 -7.735) 7.735 6.639 ( 0.000 0.000 -7.556) 7.556 6.669 ( 0.000 0.000 -3.143) 3.143 6.674 ( 0.000 0.000 -5.708) 5.708 6.886 ( 0.000 0.000 -1.762) 1.762 6.914 ( 0.000 0.000 -1.417) 1.417 7.009 ( 0.000 0.000 0.367) 0.367 7.117 ( 0.000 0.000 0.058) 0.058 7.151 ( 0.000 0.000 -6.937) 6.937 7.458 ( 0.000 0.000 5.304) 5.304 7.577 ( 0.000 0.000 -1.445) 1.445 9.019 ( 0.000 0.000 -0.997) 0.997 9.045 ( 0.000 0.000 0.264) 0.264 9.052 ( 0.000 0.000 1.148) 1.148 9.204 ( 0.000 0.000 1.516) 1.516 9.402 ( 0.000 0.000 -2.101) 2.101 9.493 ( 0.000 0.000 1.067) 1.067 9.547 ( 0.000 0.000 0.020) 0.020 9.587 ( 0.000 0.000 2.528) 2.528 9.848 ( 0.000 0.000 -0.623) 0.623 10.088 ( 0.000 0.000 6.210) 6.210 10.253 ( 0.000 0.000 7.094) 7.094 10.277 ( 0.000 0.000 0.408) 0.408 10.395 ( 0.000 0.000 1.517) 1.517 10.684 ( 0.000 0.000 2.151) 2.151 10.893 ( 0.000 0.000 -1.786) 1.786 10.894 ( 0.000 0.000 -2.136) 2.136 11.194 ( 0.000 0.000 -4.710) 4.710 11.296 ( 0.000 0.000 -2.801) 2.801 13.630 ( 0.000 0.000 1.916) 1.916 13.693 ( 0.000 0.000 1.929) 1.929 13.914 ( 0.000 0.000 5.383) 5.383 14.071 ( 0.000 0.000 6.594) 6.594 14.254 ( 0.000 0.000 2.499) 2.499 14.355 ( 0.000 0.000 3.419) 3.419 16.695 ( 0.000 0.000 5.270) 5.270 16.861 ( 0.000 0.000 -0.285) 0.285 16.867 ( 0.000 0.000 -0.168) 0.168 17.289 ( 0.000 0.000 8.971) 8.971 17.482 ( 0.000 0.000 -0.001) 0.001 17.506 ( 0.000 0.000 0.395) 0.395 17.510 ( 0.000 0.000 -8.161) 8.161 17.593 ( 0.000 0.000 -6.970) 6.970 17.858 ( 0.000 0.000 -7.805) 7.805 17.883 ( 0.000 0.000 -7.422) 7.422 17.944 ( 0.000 0.000 -0.149) 0.149 18.518 ( 0.000 0.000 -4.333) 4.333 ======================= Grid point 87 (19/54) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( -3.667 -2.117 17.454) 17.960 0.915 ( 4.037 2.331 18.297) 18.881 1.482 ( 3.362 1.941 16.240) 16.697 1.552 ( -2.722 -1.571 7.515) 8.146 1.624 ( 1.691 0.976 5.716) 6.040 1.698 ( -0.762 -0.440 5.729) 5.796 1.788 ( -0.676 -0.391 3.841) 3.920 1.989 ( 0.927 0.535 -0.581) 1.218 2.128 ( -5.929 -3.423 -0.468) 6.862 2.611 ( -7.144 -4.125 -0.859) 8.294 2.682 ( -6.426 -3.710 5.575) 9.281 2.794 ( -5.946 -3.433 5.049) 8.522 2.841 ( -10.264 -5.926 -7.553) 14.054 3.056 ( 4.469 2.580 1.226) 5.304 3.137 ( 2.121 1.225 -6.488) 6.935 3.238 ( 0.031 0.018 -2.797) 2.798 3.379 ( 2.415 1.395 -3.979) 4.859 3.530 ( 3.873 2.236 5.645) 7.202 4.242 ( 1.061 0.612 -1.304) 1.789 4.367 ( 2.647 1.528 -0.062) 3.057 4.727 ( 0.107 0.062 -3.062) 3.065 4.789 ( -0.758 -0.437 -3.989) 4.084 4.826 ( 0.792 0.457 -6.669) 6.731 4.880 ( -0.991 -0.572 -1.212) 1.667 5.017 ( -2.137 -1.234 -3.497) 4.280 5.202 ( 2.751 1.588 6.017) 6.804 5.323 ( 6.138 3.544 1.375) 7.220 5.519 ( -0.011 -0.007 0.651) 0.651 5.699 ( -0.450 -0.260 -2.673) 2.723 5.812 ( -1.515 -0.875 1.585) 2.361 5.982 ( 1.830 1.057 -1.107) 2.385 6.076 ( 4.656 2.688 -1.723) 5.646 6.151 ( -0.000 -0.000 1.034) 1.034 6.374 ( -2.798 -1.616 -3.040) 4.436 6.470 ( -1.902 -1.098 2.785) 3.547 6.616 ( -0.846 -0.488 -4.376) 4.484 6.658 ( 0.881 0.508 -5.381) 5.476 6.746 ( 2.824 1.631 -3.653) 4.897 6.846 ( -2.572 -1.485 -1.502) 3.328 6.930 ( 0.507 0.293 -1.503) 1.613 7.013 ( -0.027 -0.015 -1.287) 1.288 7.121 ( 0.575 0.332 -0.981) 1.185 7.159 ( 0.127 0.073 -5.473) 5.475 7.467 ( 1.883 1.087 2.874) 3.604 7.587 ( 0.545 0.315 -1.582) 1.703 9.030 ( 0.610 0.352 -1.047) 1.262 9.058 ( 0.662 0.382 0.247) 0.804 9.095 ( 3.264 1.885 0.450) 3.796 9.222 ( 1.505 0.869 1.211) 2.118 9.406 ( 0.296 0.171 -1.554) 1.591 9.463 ( -1.713 -0.989 0.829) 2.145 9.535 ( -1.223 -0.706 1.557) 2.102 9.600 ( 0.822 0.474 0.162) 0.963 9.821 ( -3.165 -1.827 0.711) 3.723 10.058 ( -6.181 -3.569 7.787) 10.563 10.091 ( 0.102 0.059 6.682) 6.683 10.332 ( 2.246 1.297 0.032) 2.594 10.374 ( -2.312 -1.335 8.232) 8.654 10.690 ( -1.750 -1.010 -0.704) 2.139 10.897 ( -0.613 -0.354 -1.989) 2.111 10.976 ( 5.233 3.021 -5.432) 8.125 11.209 ( 1.226 0.708 -5.776) 5.946 11.352 ( 3.503 2.022 -3.590) 5.408 13.663 ( 2.170 1.253 2.371) 3.450 13.712 ( 1.362 0.787 2.003) 2.547 13.905 ( -0.724 -0.418 5.204) 5.271 14.058 ( -0.957 -0.553 6.666) 6.757 14.264 ( 0.657 0.379 2.734) 2.838 14.392 ( 2.629 1.518 3.038) 4.295 16.714 ( 1.517 0.876 5.553) 5.823 16.858 ( -0.234 -0.135 0.837) 0.879 16.885 ( 1.532 0.885 -0.193) 1.780 17.253 ( -2.950 -1.703 8.002) 8.697 17.416 ( -5.925 -3.421 -5.343) 8.680 17.481 ( -2.163 -1.249 -1.958) 3.173 17.489 ( -3.485 -2.012 -2.506) 4.741 17.511 ( -0.631 -0.364 -0.193) 0.753 17.933 ( 2.765 1.597 -4.965) 5.903 17.948 ( 2.150 1.241 -4.009) 4.715 17.965 ( 5.113 2.952 -9.230) 10.956 18.468 ( -3.361 -1.941 -5.990) 7.138 ======================= Grid point 88 (20/54) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( 11.319 6.535 4.533) 13.834 1.055 ( 7.227 4.172 12.396) 14.943 1.374 ( -6.543 -3.778 -0.743) 7.592 1.517 ( -1.837 -1.060 9.545) 9.778 1.609 ( -5.546 -3.202 6.342) 9.013 1.666 ( -1.840 -1.063 8.726) 8.981 1.787 ( -0.188 -0.108 2.747) 2.756 1.969 ( -5.096 -2.942 -1.052) 5.977 2.074 ( 3.250 1.876 2.945) 4.770 2.340 ( -14.585 -8.420 -3.768) 17.257 2.562 ( -1.966 -1.135 4.463) 5.007 2.635 ( -1.518 -0.876 -1.912) 2.594 2.688 ( -3.874 -2.237 0.539) 4.506 3.099 ( 0.051 0.030 0.248) 0.255 3.206 ( 2.964 1.711 -2.841) 4.448 3.343 ( 6.310 3.643 1.095) 7.368 3.432 ( 1.849 1.067 -6.487) 6.829 3.588 ( 0.016 0.009 5.877) 5.877 4.308 ( 1.798 1.038 -1.776) 2.732 4.395 ( 1.974 1.140 2.875) 3.669 4.679 ( -2.235 -1.290 -1.219) 2.854 4.789 ( -3.503 -2.023 -2.183) 4.597 4.826 ( 1.191 0.688 -1.989) 2.418 4.898 ( 0.070 0.040 -3.736) 3.737 4.931 ( -2.008 -1.159 0.374) 2.348 5.262 ( 2.835 1.637 5.677) 6.554 5.407 ( -3.958 -2.285 -0.325) 4.582 5.517 ( 6.793 3.922 -2.704) 8.297 5.764 ( -0.019 -0.011 0.064) 0.068 5.795 ( 0.599 0.346 -1.182) 1.369 6.019 ( 0.839 0.485 -1.890) 2.124 6.135 ( 0.937 0.541 -0.783) 1.335 6.174 ( -0.192 -0.111 -0.139) 0.262 6.286 ( -1.219 -0.704 -2.980) 3.296 6.416 ( -1.218 -0.703 -0.781) 1.609 6.619 ( 1.123 0.648 -2.723) 3.016 6.721 ( 3.294 1.902 -3.103) 4.908 6.773 ( -1.971 -1.138 -3.786) 4.417 6.813 ( 1.247 0.720 -2.204) 2.633 6.936 ( 0.056 0.032 -0.585) 0.589 6.985 ( -1.835 -1.059 -1.414) 2.547 7.151 ( 1.501 0.867 -5.369) 5.642 7.154 ( -0.111 -0.064 0.148) 0.196 7.518 ( 0.700 0.404 2.108) 2.257 7.589 ( -0.203 -0.117 -3.587) 3.594 9.043 ( 0.339 0.196 -1.058) 1.128 9.067 ( 0.180 0.104 0.743) 0.772 9.183 ( 3.199 1.847 0.553) 3.735 9.279 ( 3.199 1.847 -0.160) 3.697 9.400 ( -1.315 -0.759 -0.246) 1.538 9.432 ( -0.492 -0.284 0.302) 0.643 9.499 ( -1.520 -0.878 1.767) 2.490 9.591 ( -2.097 -1.211 -1.789) 3.011 9.733 ( -1.837 -1.061 4.636) 5.098 10.023 ( 1.099 0.634 3.779) 3.986 10.096 ( 0.693 0.400 9.066) 9.102 10.281 ( -3.769 -2.176 7.416) 8.599 10.412 ( 2.733 1.578 0.228) 3.164 10.643 ( -1.275 -0.736 -1.913) 2.414 10.870 ( -1.330 -0.768 -1.185) 1.939 11.058 ( 1.526 0.881 -4.637) 4.961 11.235 ( 0.691 0.399 -7.126) 7.170 11.427 ( 2.235 1.290 -3.933) 4.704 13.720 ( 2.125 1.227 2.876) 3.781 13.758 ( 2.512 1.450 2.483) 3.818 13.881 ( -1.137 -0.657 5.382) 5.540 14.024 ( -1.844 -1.065 6.513) 6.852 14.276 ( 0.291 0.168 3.246) 3.264 14.452 ( 1.806 1.043 3.672) 4.223 16.764 ( 2.206 1.274 6.370) 6.860 16.863 ( 0.926 0.535 2.892) 3.083 16.934 ( 2.273 1.312 -0.723) 2.722 17.160 ( -3.871 -2.235 4.589) 6.406 17.267 ( -5.822 -3.361 -0.760) 6.765 17.340 ( -5.073 -2.929 -2.216) 6.263 17.491 ( 0.339 0.196 -0.105) 0.405 17.506 ( -0.181 -0.105 -0.230) 0.311 17.942 ( -0.050 -0.029 -0.150) 0.161 18.052 ( 4.174 2.410 -8.165) 9.481 18.087 ( 3.895 2.249 -12.654) 13.430 18.385 ( -3.081 -1.779 -9.590) 10.229 ======================= Grid point 89 (21/54) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 6.093 3.518 4.661) 8.440 1.193 ( -9.341 -5.393 -2.164) 11.001 1.297 ( 12.368 7.141 6.531) 15.704 1.457 ( -1.717 -0.992 7.828) 8.075 1.470 ( -3.886 -2.243 5.190) 6.861 1.616 ( -1.322 -0.763 9.265) 9.389 1.755 ( -1.438 -0.830 1.178) 2.036 1.883 ( -0.885 -0.511 0.225) 1.047 2.003 ( -6.305 -3.640 -5.508) 9.129 2.173 ( 1.579 0.912 1.213) 2.190 2.580 ( -0.764 -0.441 1.152) 1.451 2.641 ( 2.444 1.411 1.075) 3.020 2.718 ( 6.880 3.972 -1.235) 8.039 3.085 ( -0.971 -0.561 -0.647) 1.295 3.259 ( 0.837 0.483 -0.752) 1.225 3.440 ( 0.242 0.140 2.282) 2.299 3.473 ( 0.321 0.185 -6.795) 6.805 3.534 ( -2.638 -1.523 6.892) 7.535 4.264 ( -3.241 -1.871 0.893) 3.847 4.488 ( 0.949 0.548 0.602) 1.250 4.650 ( 2.654 1.532 1.258) 3.313 4.727 ( -1.744 -1.007 1.308) 2.402 4.773 ( -3.239 -1.870 -1.259) 3.946 4.875 ( 0.941 0.543 -0.892) 1.406 4.989 ( 3.012 1.739 -1.962) 3.993 5.269 ( -1.332 -0.769 -0.339) 1.575 5.422 ( 2.914 1.682 2.412) 4.140 5.586 ( -1.278 -0.738 -3.764) 4.043 5.696 ( -4.144 -2.393 0.396) 4.802 5.840 ( 3.123 1.803 -0.499) 3.640 5.966 ( -4.280 -2.471 1.042) 5.050 6.124 ( -0.133 -0.077 2.703) 2.707 6.178 ( 0.094 0.054 -5.256) 5.257 6.345 ( 1.951 1.126 -4.787) 5.291 6.435 ( 3.778 2.181 -2.471) 5.014 6.655 ( 0.777 0.449 -2.760) 2.902 6.737 ( 0.571 0.329 -3.378) 3.441 6.784 ( 1.000 0.577 -2.966) 3.183 6.822 ( -1.120 -0.647 -1.990) 2.374 6.907 ( -1.111 -0.641 -0.293) 1.316 6.980 ( 0.898 0.518 -0.771) 1.292 7.142 ( -0.293 -0.169 -1.146) 1.195 7.205 ( 1.993 1.150 -4.413) 4.977 7.485 ( -2.370 -1.368 3.339) 4.317 7.570 ( -1.780 -1.028 -4.538) 4.981 9.043 ( -0.200 -0.116 -0.325) 0.399 9.072 ( 0.096 0.055 0.671) 0.680 9.233 ( 0.874 0.505 0.343) 1.066 9.331 ( -1.765 -1.019 -1.142) 2.336 9.381 ( 1.576 0.910 0.311) 1.846 9.426 ( 0.646 0.373 2.665) 2.767 9.464 ( -1.467 -0.847 -0.028) 1.694 9.556 ( 0.388 0.224 -1.237) 1.316 9.715 ( -0.462 -0.267 3.419) 3.460 10.031 ( -0.712 -0.411 3.375) 3.474 10.155 ( 3.921 2.264 9.496) 10.521 10.199 ( -2.723 -1.572 7.234) 7.887 10.436 ( -1.030 -0.595 -0.796) 1.431 10.660 ( 2.706 1.562 -2.562) 4.040 10.845 ( -0.614 -0.355 -0.173) 0.730 11.064 ( -0.844 -0.487 -4.397) 4.504 11.238 ( -0.480 -0.277 -6.958) 6.980 11.460 ( 0.509 0.294 -3.951) 3.995 13.750 ( 0.111 0.064 1.299) 1.306 13.822 ( 1.991 1.149 3.618) 4.287 13.864 ( -0.127 -0.073 7.134) 7.136 13.977 ( -1.336 -0.771 5.039) 5.270 14.277 ( -0.177 -0.102 3.356) 3.362 14.472 ( -0.172 -0.099 4.454) 4.459 16.789 ( -0.340 -0.196 6.168) 6.180 16.905 ( 1.443 0.833 6.809) 7.010 16.972 ( 0.199 0.115 -1.186) 1.208 17.112 ( 0.689 0.398 2.334) 2.466 17.157 ( -2.143 -1.237 -0.875) 2.625 17.266 ( -0.438 -0.253 -0.802) 0.948 17.493 ( -0.190 -0.109 -0.107) 0.244 17.509 ( 0.477 0.275 -0.223) 0.594 17.940 ( -0.072 -0.041 -0.144) 0.166 18.116 ( 0.377 0.217 -7.814) 7.826 18.136 ( -0.135 -0.078 -13.373) 13.374 18.338 ( -0.141 -0.081 -11.764) 11.765 ======================= Grid point 91 (22/54) ======================= q-point: (-0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( -13.121 -7.575 4.481) 15.799 1.080 ( -5.328 -3.076 12.744) 14.151 1.483 ( 3.592 2.074 4.147) 5.865 1.504 ( 4.211 2.431 4.123) 6.375 1.566 ( 6.625 3.825 6.944) 10.331 1.619 ( -0.283 -0.163 7.860) 7.867 1.733 ( 0.729 0.421 6.946) 6.996 1.918 ( 2.210 1.276 -1.424) 2.922 1.974 ( 4.482 2.588 -1.879) 5.506 2.302 ( 9.005 5.199 -0.932) 10.439 2.583 ( 1.928 1.113 2.558) 3.390 2.716 ( 3.576 2.065 0.452) 4.154 2.882 ( 4.378 2.528 -2.892) 5.825 3.074 ( 0.586 0.338 -2.467) 2.558 3.206 ( -5.550 -3.204 1.597) 6.605 3.383 ( -2.506 -1.447 4.068) 4.993 3.412 ( -3.071 -1.773 -3.419) 4.926 3.515 ( -1.241 -0.716 -1.396) 2.001 4.200 ( -1.392 -0.804 0.416) 1.660 4.442 ( -2.753 -1.589 2.177) 3.853 4.674 ( -1.039 -0.600 0.601) 1.342 4.740 ( 1.796 1.037 -1.579) 2.607 4.790 ( 3.196 1.845 -1.174) 3.873 4.921 ( 1.719 0.993 -0.846) 2.158 5.056 ( 2.699 1.558 -2.456) 3.968 5.239 ( -1.597 -0.922 -2.600) 3.187 5.415 ( -3.851 -2.223 0.615) 4.489 5.506 ( -2.612 -1.508 -1.049) 3.193 5.649 ( -0.278 -0.160 2.174) 2.197 5.888 ( 0.357 0.206 1.238) 1.304 5.922 ( 1.481 0.855 -0.127) 1.715 6.084 ( -3.440 -1.986 0.794) 4.050 6.184 ( 0.143 0.083 -4.707) 4.710 6.342 ( -0.624 -0.361 -2.174) 2.291 6.547 ( 3.367 1.944 -5.532) 6.762 6.641 ( -1.396 -0.806 -1.344) 2.099 6.745 ( -1.596 -0.922 -3.663) 4.101 6.770 ( -1.634 -0.944 -1.433) 2.370 6.821 ( 2.212 1.277 -1.986) 3.236 6.924 ( 1.675 0.967 -1.127) 2.239 6.990 ( -0.172 -0.099 0.143) 0.245 7.141 ( -0.119 -0.069 -2.616) 2.620 7.208 ( -1.747 -1.009 -6.168) 6.489 7.454 ( -0.137 -0.079 4.011) 4.014 7.520 ( -1.072 -0.619 -3.389) 3.608 9.039 ( -0.149 -0.086 0.011) 0.172 9.063 ( -0.848 -0.490 0.197) 0.999 9.221 ( -2.438 -1.407 -0.881) 2.949 9.257 ( -2.859 -1.651 0.561) 3.349 9.406 ( 1.229 0.709 1.475) 2.047 9.427 ( -0.877 -0.506 -0.220) 1.036 9.493 ( 2.912 1.681 1.221) 3.577 9.587 ( 1.074 0.620 -0.926) 1.548 9.724 ( 2.200 1.270 3.673) 4.466 10.008 ( -0.593 -0.342 4.449) 4.502 10.136 ( -2.053 -1.185 7.329) 7.703 10.270 ( 4.600 2.656 8.469) 9.997 10.386 ( -2.439 -1.408 -0.248) 2.827 10.744 ( 3.555 2.053 -2.341) 4.726 10.834 ( -0.577 -0.333 0.080) 0.671 11.029 ( -1.849 -1.067 -5.425) 5.830 11.215 ( -1.230 -0.710 -6.003) 6.168 11.447 ( -1.774 -1.024 -4.716) 5.141 13.726 ( -1.803 -1.041 0.565) 2.157 13.805 ( -3.515 -2.029 5.527) 6.857 13.874 ( 1.392 0.804 4.580) 4.854 14.000 ( 2.481 1.433 5.450) 6.157 14.269 ( -0.424 -0.245 3.125) 3.163 14.446 ( -1.834 -1.059 4.154) 4.662 16.759 ( -1.875 -1.083 6.104) 6.477 16.890 ( -1.744 -1.007 4.085) 4.555 16.943 ( -2.158 -1.246 -0.578) 2.559 17.168 ( 3.517 2.031 5.371) 6.733 17.219 ( 6.170 3.562 -2.089) 7.424 17.326 ( 4.924 2.843 -2.180) 6.089 17.488 ( -0.168 -0.097 -0.070) 0.206 17.521 ( 0.415 0.239 -0.117) 0.493 17.938 ( -0.095 -0.055 -0.400) 0.415 18.064 ( -3.933 -2.271 -8.157) 9.336 18.083 ( -3.960 -2.286 -12.461) 13.273 18.382 ( 3.114 1.798 -9.655) 10.302 ======================= Grid point 92 (23/54) ======================= q-point: (-0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 2.559 1.477 17.274) 17.525 0.938 ( -5.056 -2.919 18.492) 19.392 1.497 ( -8.391 -4.845 20.189) 22.394 1.555 ( 1.928 1.113 9.332) 9.594 1.616 ( 4.147 2.394 1.203) 4.938 1.661 ( 2.500 1.444 5.687) 6.378 1.781 ( 1.234 0.713 2.646) 3.006 1.978 ( 1.269 0.733 -1.061) 1.809 2.125 ( 6.343 3.662 -0.281) 7.330 2.558 ( 10.239 5.912 -1.447) 11.912 2.705 ( 7.542 4.354 5.907) 10.523 2.807 ( 3.475 2.007 2.866) 4.931 2.924 ( 0.846 0.488 -5.518) 5.603 3.052 ( -4.722 -2.726 2.385) 5.951 3.109 ( 0.356 0.205 -7.582) 7.594 3.321 ( -3.569 -2.061 -2.991) 5.092 3.355 ( -0.969 -0.559 -1.973) 2.268 3.480 ( -0.805 -0.465 3.682) 3.798 4.209 ( 1.942 1.121 -1.137) 2.515 4.370 ( -3.284 -1.896 0.410) 3.815 4.696 ( 1.939 1.119 -1.505) 2.698 4.779 ( 1.914 1.105 -5.046) 5.508 4.821 ( -0.960 -0.554 -3.537) 3.707 4.920 ( -0.761 -0.440 -2.153) 2.326 5.078 ( -1.503 -0.868 -6.191) 6.430 5.151 ( -3.994 -2.306 2.215) 5.116 5.374 ( -3.316 -1.915 5.450) 6.661 5.457 ( -0.230 -0.133 1.156) 1.186 5.667 ( 3.660 2.113 -2.215) 4.771 5.904 ( -1.286 -0.743 -0.947) 1.762 5.950 ( 0.476 0.275 -0.084) 0.555 6.005 ( -1.490 -0.860 2.012) 2.647 6.167 ( -1.028 -0.593 -0.589) 1.325 6.353 ( 1.793 1.035 -1.972) 2.859 6.567 ( -4.512 -2.605 1.332) 5.378 6.598 ( 1.475 0.852 -7.302) 7.498 6.708 ( -2.312 -1.335 -5.769) 6.357 6.722 ( -1.892 -1.092 -2.443) 3.277 6.860 ( 1.334 0.770 -1.337) 2.040 6.933 ( -1.043 -0.602 -1.146) 1.662 6.999 ( 0.956 0.552 -1.408) 1.789 7.121 ( -0.692 -0.399 -1.377) 1.592 7.171 ( -1.274 -0.735 -6.002) 6.179 7.447 ( 0.222 0.128 3.700) 3.709 7.553 ( 2.271 1.311 -1.157) 2.866 9.029 ( -0.701 -0.404 -0.444) 0.923 9.047 ( -0.226 -0.130 0.210) 0.335 9.118 ( -4.564 -2.635 -0.382) 5.284 9.217 ( -0.991 -0.572 1.508) 1.892 9.407 ( -0.427 -0.246 -1.482) 1.562 9.457 ( 2.228 1.286 1.293) 2.879 9.543 ( 0.956 0.552 0.981) 1.477 9.591 ( -0.272 -0.157 0.710) 0.777 9.818 ( 3.396 1.961 0.491) 3.953 10.055 ( 6.416 3.704 7.513) 10.551 10.098 ( -0.989 -0.571 6.684) 6.780 10.316 ( -1.424 -0.822 -0.100) 1.648 10.380 ( 2.283 1.318 8.531) 8.929 10.769 ( -3.311 -1.912 -0.819) 3.911 10.842 ( 2.418 1.396 -2.398) 3.680 10.970 ( -3.201 -1.848 -5.101) 6.299 11.193 ( -0.265 -0.153 -5.033) 5.042 11.367 ( -4.400 -2.540 -4.294) 6.652 13.671 ( -2.632 -1.520 1.467) 3.375 13.721 ( -2.474 -1.428 2.614) 3.872 13.904 ( 0.884 0.510 5.145) 5.245 14.053 ( 1.521 0.878 6.372) 6.609 14.259 ( -0.359 -0.207 2.773) 2.804 14.391 ( -2.419 -1.397 3.285) 4.313 16.714 ( -1.480 -0.854 5.583) 5.839 16.861 ( -0.427 -0.247 0.898) 1.024 16.891 ( -1.797 -1.037 -0.238) 2.088 17.254 ( 2.803 1.618 8.280) 8.890 17.395 ( 7.234 4.177 -4.742) 9.606 17.468 ( 4.466 2.578 -3.425) 6.190 17.491 ( 1.524 0.880 -0.789) 1.928 17.527 ( 0.430 0.248 -0.877) 1.008 17.927 ( -1.768 -1.021 -4.213) 4.682 17.960 ( -5.268 -3.042 -9.076) 10.926 17.962 ( -3.174 -1.832 -5.114) 6.292 18.467 ( 3.462 1.999 -5.987) 7.199 ======================= Grid point 94 (24/54) ======================= q-point: ( 0.17 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 4.449 10.269 7.800) 13.641 1.016 ( 2.077 6.188 14.348) 15.762 1.434 ( -5.980 -5.203 2.515) 8.316 1.540 ( -1.273 -0.914 8.837) 8.975 1.628 ( 1.241 -2.407 7.798) 8.255 1.667 ( -1.036 -3.377 5.344) 6.406 1.751 ( 1.966 -1.067 5.602) 6.032 1.975 ( 0.464 -4.032 1.051) 4.192 2.026 ( 0.737 -3.254 -1.199) 3.545 2.420 ( -0.850 -11.096 0.203) 11.130 2.560 ( -8.013 -7.660 0.487) 11.096 2.643 ( -7.715 -4.125 0.965) 8.801 2.880 ( -6.007 3.780 -1.649) 7.286 3.110 ( 1.010 0.778 1.325) 1.839 3.131 ( 1.919 -0.283 -5.433) 5.768 3.307 ( 1.671 5.025 0.530) 5.322 3.427 ( 1.883 3.241 -2.071) 4.282 3.564 ( 3.762 1.157 2.789) 4.824 4.247 ( 5.129 0.772 -0.898) 5.264 4.411 ( -0.261 2.541 2.095) 3.304 4.677 ( -0.451 -2.011 -0.221) 2.073 4.778 ( 1.282 -2.078 -3.726) 4.455 4.815 ( -0.593 -3.044 -1.772) 3.572 4.879 ( -2.177 0.304 -1.958) 2.944 5.049 ( -4.082 2.925 -2.382) 5.558 5.224 ( 0.913 -0.545 2.911) 3.100 5.426 ( 5.699 3.893 -0.759) 6.943 5.443 ( -2.529 -1.374 -0.117) 2.881 5.734 ( 5.366 2.042 -0.364) 5.753 5.864 ( -2.794 3.185 -0.421) 4.258 5.957 ( 2.731 -3.027 0.800) 4.154 6.069 ( 2.201 -0.388 -0.681) 2.336 6.168 ( -0.904 -0.057 -2.212) 2.390 6.333 ( -1.384 0.538 -1.634) 2.208 6.511 ( -5.011 1.038 -3.943) 6.460 6.631 ( 0.222 1.798 -1.530) 2.372 6.711 ( -0.100 3.430 -4.424) 5.599 6.772 ( 1.721 0.435 -1.922) 2.616 6.814 ( -2.233 -0.798 -2.364) 3.348 6.933 ( -0.258 -0.564 -1.087) 1.252 6.989 ( -0.360 -1.699 -0.966) 1.987 7.141 ( 0.846 0.910 -0.998) 1.594 7.177 ( -1.012 2.006 -5.637) 6.069 7.487 ( 2.731 0.214 2.494) 3.704 7.546 ( 1.990 -2.642 -2.409) 4.092 9.039 ( 0.322 0.283 -0.597) 0.735 9.069 ( 1.189 1.201 0.249) 1.708 9.168 ( 0.207 3.419 0.109) 3.427 9.256 ( 2.100 2.498 0.333) 3.280 9.412 ( -0.393 -0.062 -0.069) 0.403 9.430 ( -0.014 -1.118 0.407) 1.190 9.512 ( -1.107 -1.720 1.387) 2.472 9.597 ( -0.109 -1.024 -1.250) 1.620 9.744 ( -1.914 -3.856 4.014) 5.886 10.012 ( 0.512 0.002 5.067) 5.093 10.107 ( -0.619 1.459 7.621) 7.784 10.302 ( -1.980 -3.991 7.533) 8.752 10.383 ( 2.340 2.243 0.634) 3.303 10.702 ( -4.759 0.411 -1.434) 4.988 10.857 ( 0.705 -2.284 -1.335) 2.738 11.041 ( 2.759 2.439 -5.333) 6.481 11.213 ( 1.211 0.246 -6.074) 6.199 11.422 ( 0.733 3.076 -4.515) 5.513 13.717 ( 1.543 2.899 1.459) 3.594 13.754 ( -0.139 3.320 3.715) 4.984 13.886 ( -0.516 -1.316 5.047) 5.241 14.025 ( -0.609 -2.632 6.256) 6.814 14.275 ( 0.786 0.769 3.035) 3.228 14.432 ( 1.277 1.765 3.665) 4.264 16.750 ( 1.536 2.367 6.129) 6.747 16.869 ( -0.270 1.330 2.500) 2.845 16.921 ( 0.854 2.154 -0.281) 2.334 17.188 ( -2.577 -4.063 5.684) 7.447 17.292 ( -1.847 -7.031 -2.267) 7.615 17.358 ( -3.343 -6.562 -2.306) 7.717 17.488 ( 0.156 0.175 -0.070) 0.245 17.518 ( -0.668 0.088 -0.187) 0.699 17.939 ( 0.194 -0.024 -0.466) 0.506 18.022 ( 1.848 4.021 -8.506) 9.588 18.068 ( 3.300 5.654 -11.654) 13.367 18.404 ( -1.881 -3.502 -8.714) 9.578 ======================= Grid point 95 (25/54) ======================= q-point: ( 0.33 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( 6.337 11.652 2.329) 13.467 1.172 ( 8.521 6.666 8.147) 13.543 1.295 ( -3.626 -1.541 -0.927) 4.047 1.450 ( -3.984 -7.885 6.855) 11.182 1.526 ( -5.882 -2.203 8.269) 10.384 1.624 ( 0.135 -2.576 8.825) 9.194 1.766 ( -0.339 -0.807 -0.309) 0.928 1.882 ( -1.811 -4.183 -0.926) 4.651 2.095 ( 1.462 -0.143 0.924) 1.736 2.216 ( -11.323 -3.206 -4.778) 12.701 2.400 ( 6.795 -9.509 0.260) 11.690 2.567 ( 0.128 -1.379 1.802) 2.273 2.837 ( -3.758 7.075 -1.481) 8.147 3.104 ( -1.195 -0.408 0.299) 1.298 3.165 ( 3.703 -3.921 -4.126) 6.791 3.438 ( 3.321 5.039 4.565) 7.567 3.491 ( 1.275 3.568 -2.613) 4.603 3.580 ( -2.175 -0.692 4.756) 5.275 4.343 ( -1.816 3.462 -0.178) 3.913 4.445 ( 4.466 2.669 1.750) 5.489 4.622 ( -1.453 -3.349 0.213) 3.657 4.703 ( -1.947 -5.439 -0.882) 5.844 4.819 ( 2.421 -1.939 0.184) 3.107 4.858 ( -2.777 0.501 -0.002) 2.822 5.003 ( -1.484 2.017 -0.377) 2.532 5.238 ( 1.530 -2.148 -0.457) 2.676 5.407 ( 0.174 1.260 0.896) 1.556 5.569 ( 3.311 2.209 -2.823) 4.879 5.765 ( -2.560 0.070 -1.449) 2.942 5.868 ( -1.546 5.024 0.611) 5.292 6.013 ( 0.099 -1.448 -0.374) 1.499 6.058 ( 3.117 -4.498 0.835) 5.536 6.124 ( 0.061 -2.521 -0.379) 2.550 6.357 ( 0.696 5.196 -4.925) 7.193 6.460 ( -2.448 1.482 -5.822) 6.488 6.658 ( 0.722 2.378 -1.719) 3.021 6.742 ( -1.162 -0.966 -3.530) 3.840 6.755 ( 1.047 -0.458 -2.887) 3.105 6.827 ( 0.738 1.905 -2.124) 2.947 6.918 ( -0.476 -1.453 -0.331) 1.565 6.960 ( 0.089 -1.644 -1.650) 2.331 7.154 ( -0.660 0.542 1.757) 1.954 7.198 ( 0.922 2.635 -6.058) 6.670 7.489 ( -0.469 -2.734 3.303) 4.314 7.563 ( 1.061 -1.382 -3.487) 3.898 9.044 ( 0.034 -0.082 -0.568) 0.575 9.098 ( -0.567 2.651 0.613) 2.780 9.201 ( 1.641 -0.559 0.785) 1.903 9.326 ( 2.044 1.918 -1.089) 3.007 9.387 ( -1.170 -0.294 1.050) 1.599 9.429 ( -0.407 0.148 0.989) 1.080 9.489 ( -0.457 0.266 -0.174) 0.557 9.553 ( -1.431 -2.047 -1.443) 2.884 9.711 ( 0.140 -0.893 3.952) 4.054 10.041 ( 0.516 1.162 3.056) 3.310 10.118 ( 1.187 1.269 9.316) 9.477 10.219 ( -2.141 -3.350 7.838) 8.789 10.447 ( 1.013 1.677 -0.911) 2.161 10.649 ( -0.860 0.447 -2.119) 2.330 10.835 ( -0.077 -1.978 -0.665) 2.088 11.088 ( -0.142 1.768 -4.347) 4.695 11.229 ( 0.660 -0.687 -6.885) 6.951 11.453 ( 0.528 0.810 -3.921) 4.039 13.766 ( 0.056 2.168 2.637) 3.414 13.801 ( 1.780 2.714 2.444) 4.063 13.865 ( -0.245 -0.500 6.318) 6.342 13.976 ( -1.051 -3.405 5.770) 6.782 14.293 ( -0.242 1.251 3.318) 3.554 14.460 ( 0.813 -0.222 4.331) 4.413 16.805 ( 0.589 2.542 6.839) 7.320 16.884 ( 0.964 0.915 5.193) 5.360 16.957 ( 1.089 0.291 -0.173) 1.140 17.112 ( -1.148 -1.504 1.838) 2.638 17.185 ( -3.002 -3.839 -0.163) 4.876 17.254 ( -1.088 -3.977 -0.728) 4.187 17.495 ( 0.192 0.213 -0.101) 0.304 17.508 ( -0.288 0.017 -0.207) 0.355 17.940 ( 0.012 -0.082 -0.135) 0.158 18.087 ( 1.645 1.087 -8.668) 8.890 18.168 ( 1.107 4.378 -12.934) 13.700 18.339 ( -1.350 -2.387 -11.599) 11.919 ======================= Grid point 96 (26/54) ======================= q-point: (-0.50 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( -14.156 -2.513 0.969) 14.410 1.140 ( -5.092 -0.835 8.305) 9.778 1.347 ( 4.041 -4.044 2.378) 6.192 1.448 ( 5.764 0.153 6.125) 8.412 1.505 ( 7.271 8.143 6.565) 12.739 1.605 ( 0.620 -1.309 8.455) 8.578 1.758 ( -0.939 0.542 0.739) 1.312 1.868 ( 3.668 0.058 -0.927) 3.784 2.022 ( -5.061 3.706 -0.956) 6.345 2.208 ( 5.917 3.313 -0.771) 6.825 2.460 ( 8.854 -8.999 -2.448) 12.859 2.583 ( 3.235 -2.061 2.339) 4.493 2.894 ( 1.193 4.534 -2.799) 5.461 3.076 ( -0.490 0.073 -0.989) 1.106 3.170 ( 1.591 -4.675 -2.432) 5.505 3.435 ( -6.479 -0.413 4.145) 7.703 3.493 ( -3.151 0.432 3.274) 4.564 3.567 ( -0.164 2.895 -0.328) 2.918 4.290 ( -5.961 4.102 0.169) 7.238 4.474 ( -2.492 -1.968 2.114) 3.815 4.653 ( 3.483 -2.457 1.106) 4.404 4.692 ( 6.215 0.335 -1.058) 6.313 4.772 ( -2.270 0.717 0.189) 2.388 4.866 ( 1.410 0.156 -0.364) 1.465 5.039 ( 2.467 0.755 0.151) 2.585 5.230 ( 0.003 -1.732 -2.423) 2.979 5.430 ( 1.200 -1.207 0.919) 1.934 5.546 ( -5.984 -0.679 -2.948) 6.705 5.743 ( -1.660 4.610 -0.286) 4.908 5.897 ( -0.916 2.545 0.824) 2.828 5.930 ( -2.540 -0.353 1.219) 2.840 6.080 ( 1.605 -3.135 -0.139) 3.524 6.143 ( 2.876 -2.004 -1.779) 3.931 6.382 ( -3.223 0.757 -4.148) 5.307 6.480 ( 3.484 0.975 -6.486) 7.427 6.666 ( -1.695 0.071 -2.374) 2.918 6.744 ( 0.813 -0.321 -4.066) 4.159 6.760 ( 1.677 -0.944 -1.793) 2.630 6.835 ( -2.478 0.924 -1.390) 2.988 6.901 ( 1.128 0.141 -1.410) 1.811 6.967 ( 1.681 -1.443 -0.788) 2.351 7.145 ( -0.669 0.868 0.961) 1.458 7.225 ( -0.645 -0.490 -6.511) 6.561 7.460 ( 0.234 0.410 4.260) 4.286 7.546 ( -1.238 -0.563 -3.476) 3.733 9.042 ( -0.135 0.046 -0.334) 0.363 9.098 ( -2.045 1.715 0.546) 2.724 9.209 ( 0.589 -2.144 0.588) 2.299 9.317 ( -3.085 0.020 -1.186) 3.305 9.392 ( 0.833 0.184 1.808) 1.999 9.437 ( 0.282 -0.023 0.744) 0.797 9.475 ( -0.351 1.404 -0.419) 1.507 9.558 ( 2.401 -0.012 -1.375) 2.767 9.706 ( 0.308 -0.304 3.864) 3.889 10.032 ( -1.791 0.525 3.790) 4.225 10.145 ( -0.726 -2.280 7.700) 8.063 10.206 ( 4.029 1.394 8.725) 9.711 10.436 ( -2.854 0.562 -1.082) 3.104 10.678 ( 2.970 -0.598 -2.220) 3.756 10.826 ( 0.841 -0.566 -0.343) 1.070 11.080 ( -2.326 1.487 -4.584) 5.351 11.224 ( -0.293 -0.633 -6.535) 6.572 11.459 ( -0.393 -0.347 -4.122) 4.155 13.762 ( -2.020 0.768 1.374) 2.561 13.828 ( -1.195 -1.173 4.222) 4.542 13.862 ( -0.004 0.060 6.051) 6.051 13.961 ( 2.780 -0.002 5.221) 5.915 14.291 ( -1.156 0.937 3.232) 3.558 14.459 ( -0.398 -0.716 4.492) 4.566 16.800 ( -2.679 0.906 6.517) 7.104 16.901 ( -0.335 -1.149 6.460) 6.570 16.957 ( -0.446 -0.913 -0.271) 1.052 17.118 ( 1.877 -0.205 1.274) 2.277 17.165 ( 3.380 1.899 -0.332) 3.891 17.251 ( 3.685 -0.736 -0.716) 3.825 17.493 ( -0.354 0.064 -0.139) 0.386 17.513 ( 0.524 -0.031 -0.113) 0.537 17.939 ( -0.021 -0.010 -0.173) 0.174 18.089 ( -1.542 -1.001 -8.761) 8.951 18.169 ( -4.337 1.212 -12.761) 13.532 18.337 ( 2.636 0.057 -11.655) 11.949 ======================= Grid point 101 (27/54) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( -0.000 -0.000 0.115) 0.115 1.224 ( 0.000 -0.000 6.463) 6.463 1.264 ( -0.000 -0.000 3.096) 3.096 1.468 ( -0.000 0.000 9.640) 9.640 1.475 ( 0.000 -0.000 3.636) 3.636 1.541 ( -0.000 0.000 9.781) 9.781 1.768 ( 0.000 -0.000 -3.093) 3.093 1.829 ( -0.000 -0.000 -1.135) 1.135 2.084 ( 0.000 -0.000 -3.609) 3.609 2.180 ( -0.000 -0.000 -0.289) 0.289 2.294 ( -0.000 -0.000 -2.566) 2.566 2.546 ( -0.000 -0.000 2.287) 2.287 2.910 ( -0.000 -0.000 -4.540) 4.540 3.081 ( -0.000 -0.000 1.041) 1.041 3.130 ( -0.000 -0.000 -3.158) 3.158 3.526 ( -0.000 0.000 5.192) 5.192 3.539 ( 0.000 0.000 3.940) 3.940 3.545 ( -0.000 -0.000 1.143) 1.143 4.440 ( -0.000 -0.000 2.197) 2.197 4.461 ( -0.000 0.000 -1.118) 1.118 4.563 ( -0.000 -0.000 1.665) 1.665 4.618 ( -0.000 -0.000 -1.352) 1.352 4.808 ( -0.000 -0.000 2.251) 2.251 4.864 ( -0.000 -0.000 2.013) 2.013 5.004 ( -0.000 -0.000 0.367) 0.367 5.222 ( -0.000 -0.000 -3.844) 3.844 5.414 ( -0.000 -0.000 -0.310) 0.310 5.611 ( -0.000 -0.000 -2.643) 2.643 5.764 ( -0.000 -0.000 -1.422) 1.422 5.955 ( -0.000 -0.000 -0.897) 0.897 5.978 ( -0.000 -0.000 3.412) 3.412 5.997 ( -0.000 -0.000 0.693) 0.693 6.096 ( -0.000 -0.000 -0.537) 0.537 6.434 ( -0.000 -0.000 -7.733) 7.733 6.454 ( -0.000 -0.000 -7.247) 7.247 6.697 ( 0.000 -0.000 -1.952) 1.952 6.716 ( -0.000 0.000 -0.996) 0.996 6.738 ( -0.000 -0.000 -4.757) 4.757 6.881 ( -0.000 0.000 0.026) 0.026 6.902 ( -0.000 0.000 -1.362) 1.362 6.914 ( 0.000 -0.000 -2.762) 2.762 7.167 ( -0.000 -0.000 3.848) 3.848 7.227 ( -0.000 -0.000 -7.825) 7.825 7.456 ( -0.000 -0.000 5.103) 5.103 7.547 ( -0.000 -0.000 -3.130) 3.130 9.043 ( -0.000 -0.000 -0.430) 0.430 9.158 ( -0.000 -0.000 0.113) 0.113 9.163 ( 0.000 0.000 1.425) 1.425 9.346 ( -0.000 -0.000 -2.222) 2.222 9.386 ( 0.000 -0.000 3.271) 3.271 9.431 ( -0.000 -0.000 0.389) 0.389 9.509 ( -0.000 0.000 -0.909) 0.909 9.517 ( -0.000 -0.000 -2.184) 2.184 9.701 ( -0.000 -0.000 3.871) 3.871 10.063 ( -0.000 -0.000 2.919) 2.919 10.128 ( -0.000 -0.000 8.272) 8.272 10.175 ( -0.000 -0.000 9.098) 9.098 10.470 ( -0.000 -0.000 -1.577) 1.577 10.648 ( -0.000 -0.000 -2.036) 2.036 10.811 ( -0.000 -0.000 -0.432) 0.432 11.114 ( -0.000 -0.000 -4.253) 4.253 11.219 ( -0.000 -0.000 -6.788) 6.788 11.460 ( -0.000 -0.000 -3.796) 3.796 13.789 ( -0.000 -0.000 3.922) 3.922 13.834 ( -0.000 -0.000 0.697) 0.697 13.894 ( -0.000 0.000 8.025) 8.025 13.900 ( 0.000 -0.000 4.464) 4.464 14.311 ( -0.000 -0.000 3.279) 3.279 14.455 ( -0.000 -0.000 4.599) 4.599 16.852 ( -0.000 0.000 6.759) 6.759 16.882 ( 0.000 -0.000 8.448) 8.448 16.950 ( -0.000 -0.000 -0.203) 0.203 17.115 ( 0.000 0.000 -2.278) 2.278 17.126 ( -0.000 -0.000 1.609) 1.609 17.208 ( -0.000 -0.000 -0.112) 0.112 17.499 ( -0.000 -0.000 -0.214) 0.214 17.506 ( -0.000 -0.000 -0.045) 0.045 17.939 ( -0.000 -0.000 -0.096) 0.096 18.099 ( -0.000 -0.000 -8.378) 8.378 18.230 ( 0.000 -0.000 -13.486) 13.486 18.301 ( -0.000 0.000 -12.735) 12.735 ======================= Grid point 129 (28/54) ======================= q-point: ( 0.00 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 0.000 0.000 17.911) 17.911 1.281 ( 0.000 0.000 18.913) 18.913 1.697 ( 0.000 0.000 0.614) 0.614 1.720 ( 0.000 0.000 10.174) 10.174 1.776 ( 0.000 0.000 -0.674) 0.674 1.811 ( 0.000 0.000 8.515) 8.515 1.834 ( 0.000 0.000 14.261) 14.261 2.021 ( 0.000 0.000 3.735) 3.735 2.210 ( 0.000 0.000 -1.489) 1.489 2.558 ( 0.000 0.000 -8.751) 8.751 2.808 ( 0.000 0.000 -10.386) 10.386 2.850 ( 0.000 0.000 -8.183) 8.183 2.934 ( 0.000 0.000 3.894) 3.894 3.019 ( 0.000 0.000 4.116) 4.116 3.031 ( 0.000 0.000 4.314) 4.314 3.217 ( 0.000 0.000 -3.711) 3.711 3.250 ( 0.000 0.000 -3.707) 3.707 3.626 ( 0.000 0.000 7.744) 7.744 4.214 ( 0.000 0.000 -0.354) 0.354 4.367 ( 0.000 0.000 5.688) 5.688 4.592 ( 0.000 0.000 -4.450) 4.450 4.721 ( 0.000 0.000 -4.801) 4.801 4.768 ( 0.000 0.000 -3.334) 3.334 4.804 ( 0.000 0.000 -7.857) 7.857 4.863 ( 0.000 0.000 -5.578) 5.578 5.291 ( 0.000 0.000 9.675) 9.675 5.422 ( 0.000 0.000 5.925) 5.925 5.460 ( 0.000 0.000 0.781) 0.781 5.683 ( 0.000 0.000 -7.256) 7.256 5.910 ( 0.000 0.000 3.798) 3.798 5.926 ( 0.000 0.000 -2.998) 2.998 5.983 ( 0.000 0.000 2.479) 2.479 6.172 ( 0.000 0.000 -0.440) 0.440 6.303 ( 0.000 0.000 -9.758) 9.758 6.439 ( 0.000 0.000 -7.447) 7.447 6.548 ( 0.000 0.000 1.739) 1.739 6.580 ( 0.000 0.000 -3.835) 3.835 6.619 ( 0.000 0.000 -1.891) 1.891 6.848 ( 0.000 0.000 -2.045) 2.045 6.896 ( 0.000 0.000 -0.430) 0.430 6.998 ( 0.000 0.000 -1.651) 1.651 7.034 ( 0.000 0.000 -4.735) 4.735 7.169 ( 0.000 0.000 5.352) 5.352 7.530 ( 0.000 0.000 -3.173) 3.173 7.533 ( 0.000 0.000 2.006) 2.006 9.008 ( 0.000 0.000 -0.105) 0.105 9.047 ( 0.000 0.000 -0.151) 0.151 9.086 ( 0.000 0.000 2.164) 2.164 9.222 ( 0.000 0.000 0.233) 0.233 9.385 ( 0.000 0.000 0.275) 0.275 9.527 ( 0.000 0.000 2.356) 2.356 9.546 ( 0.000 0.000 -0.097) 0.097 9.632 ( 0.000 0.000 1.845) 1.845 9.831 ( 0.000 0.000 -1.135) 1.135 10.203 ( 0.000 0.000 5.232) 5.232 10.302 ( 0.000 0.000 2.135) 2.135 10.371 ( 0.000 0.000 4.881) 4.881 10.418 ( 0.000 0.000 0.822) 0.822 10.728 ( 0.000 0.000 2.131) 2.131 10.849 ( 0.000 0.000 -2.306) 2.306 10.854 ( 0.000 0.000 -2.103) 2.103 11.105 ( 0.000 0.000 -4.005) 4.005 11.226 ( 0.000 0.000 -4.255) 4.255 13.683 ( 0.000 0.000 3.277) 3.277 13.742 ( 0.000 0.000 2.719) 2.719 14.021 ( 0.000 0.000 5.416) 5.416 14.179 ( 0.000 0.000 4.177) 4.177 14.318 ( 0.000 0.000 3.815) 3.815 14.415 ( 0.000 0.000 2.602) 2.602 16.802 ( 0.000 0.000 5.279) 5.279 16.862 ( 0.000 0.000 0.460) 0.460 16.870 ( 0.000 0.000 0.601) 0.601 17.348 ( 0.000 0.000 -7.944) 7.944 17.438 ( 0.000 0.000 3.936) 3.936 17.439 ( 0.000 0.000 -8.412) 8.412 17.478 ( 0.000 0.000 -0.322) 0.322 17.565 ( 0.000 0.000 7.605) 7.605 17.701 ( 0.000 0.000 -7.756) 7.756 17.729 ( 0.000 0.000 -7.868) 7.868 17.941 ( 0.000 0.000 -0.138) 0.138 18.414 ( 0.000 0.000 -6.237) 6.237 ======================= Grid point 130 (29/54) ======================= q-point: ( 0.17 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( -8.710 -5.029 16.717) 19.509 1.262 ( 0.047 0.027 16.737) 16.737 1.562 ( -8.182 -4.724 -0.446) 9.458 1.717 ( -0.892 -0.515 7.470) 7.540 1.781 ( -0.332 -0.192 4.451) 4.468 1.830 ( 0.145 0.083 7.001) 7.003 1.917 ( 1.325 0.765 7.895) 8.042 2.011 ( 0.912 0.527 2.852) 3.040 2.109 ( -4.756 -2.746 -0.201) 5.496 2.516 ( -4.209 -2.430 -7.083) 8.590 2.661 ( -10.106 -5.835 -10.341) 15.592 2.802 ( -6.514 -3.761 5.270) 9.185 2.920 ( -5.771 -3.332 6.624) 9.396 2.970 ( 4.777 2.758 -7.256) 9.115 3.110 ( 2.545 1.469 0.355) 2.960 3.171 ( -0.075 -0.043 -3.391) 3.393 3.319 ( 4.326 2.498 -1.261) 5.152 3.652 ( 2.243 1.295 6.415) 6.918 4.240 ( 1.753 1.012 1.315) 2.413 4.397 ( 2.610 1.507 2.853) 4.150 4.641 ( 1.583 0.914 -4.969) 5.295 4.706 ( 1.105 0.638 -4.006) 4.204 4.755 ( 0.488 0.282 -1.076) 1.215 4.840 ( 0.801 0.463 -2.969) 3.110 4.933 ( 3.367 1.944 -4.829) 6.200 5.304 ( 2.752 1.589 4.777) 5.737 5.387 ( -1.447 -0.835 4.162) 4.485 5.502 ( -4.072 -2.351 -2.881) 5.514 5.632 ( 3.026 1.747 -2.824) 4.493 5.871 ( -1.880 -1.086 3.543) 4.156 5.944 ( 1.067 0.616 -2.380) 2.680 6.050 ( 2.319 1.339 -0.982) 2.852 6.159 ( -0.383 -0.221 -0.460) 0.638 6.276 ( -1.063 -0.614 -5.732) 5.862 6.458 ( -0.926 -0.535 -5.505) 5.608 6.541 ( -0.934 -0.539 -2.899) 3.093 6.589 ( 3.008 1.737 -0.701) 3.544 6.682 ( 2.964 1.711 -2.597) 4.296 6.827 ( -2.009 -1.160 -0.653) 2.410 6.903 ( 0.653 0.377 -1.121) 1.351 6.977 ( -1.067 -0.616 -2.349) 2.652 7.055 ( 0.481 0.278 -3.704) 3.746 7.174 ( 1.010 0.583 4.968) 5.103 7.485 ( -0.747 -0.432 -1.769) 1.968 7.561 ( 0.483 0.279 -0.645) 0.853 9.020 ( 0.689 0.398 -0.027) 0.796 9.068 ( 1.218 0.703 0.480) 1.486 9.109 ( 2.240 1.293 1.106) 2.813 9.233 ( 0.929 0.537 -0.007) 1.073 9.397 ( 0.829 0.479 0.431) 1.050 9.492 ( -2.263 -1.307 1.959) 3.266 9.551 ( -0.194 -0.112 0.344) 0.411 9.620 ( -1.023 -0.591 1.295) 1.753 9.821 ( -0.934 -0.539 -0.529) 1.201 10.169 ( -4.751 -2.743 4.334) 6.991 10.228 ( -0.068 -0.039 6.025) 6.026 10.351 ( 1.236 0.713 1.869) 2.351 10.497 ( 0.162 0.094 4.450) 4.454 10.679 ( -3.399 -1.962 -0.266) 3.934 10.847 ( 0.141 0.081 -2.698) 2.703 10.898 ( 3.108 1.795 -3.067) 4.721 11.112 ( 0.510 0.295 -3.918) 3.962 11.272 ( 2.966 1.712 -4.569) 5.710 13.717 ( 2.371 1.369 2.992) 4.056 13.762 ( 1.443 0.833 2.741) 3.208 14.012 ( -0.587 -0.339 5.600) 5.641 14.170 ( -0.743 -0.429 4.373) 4.456 14.330 ( 0.864 0.499 3.857) 3.984 14.446 ( 2.331 1.346 2.286) 3.531 16.821 ( 1.590 0.918 4.674) 5.021 16.865 ( 0.243 0.140 0.302) 0.413 16.890 ( 1.527 0.881 1.170) 2.115 17.282 ( -4.652 -2.686 -5.433) 7.640 17.384 ( -3.668 -2.118 -5.578) 7.004 17.413 ( -2.170 -1.253 3.853) 4.596 17.478 ( 0.133 0.077 -0.303) 0.339 17.547 ( -1.187 -0.685 4.144) 4.364 17.752 ( 3.179 1.835 -10.157) 10.800 17.788 ( 4.143 2.392 -6.774) 8.292 17.942 ( 0.010 0.006 -0.147) 0.148 18.351 ( -4.615 -2.665 -6.159) 8.145 ======================= Grid point 131 (30/54) ======================= q-point: ( 0.33 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 2.196 1.268 8.276) 8.656 1.271 ( -0.290 -0.167 6.807) 6.815 1.359 ( -6.149 -3.550 2.304) 7.465 1.685 ( -2.203 -1.272 6.958) 7.409 1.740 ( -3.658 -2.112 6.030) 7.362 1.815 ( -4.249 -2.453 -0.326) 4.917 1.825 ( -0.820 -0.473 7.465) 7.525 1.946 ( -4.163 -2.403 -0.148) 4.809 2.129 ( -5.830 -3.366 -0.176) 6.735 2.252 ( -7.185 -4.148 -1.470) 8.426 2.543 ( -0.015 -0.009 -5.819) 5.819 2.664 ( -3.569 -2.060 4.981) 6.465 2.768 ( -4.695 -2.710 5.172) 7.492 3.077 ( 1.499 0.866 -1.855) 2.537 3.147 ( 2.606 1.504 -4.171) 5.143 3.232 ( 2.784 1.607 -8.331) 8.929 3.449 ( 5.649 3.261 4.674) 8.025 3.687 ( 0.092 0.053 3.965) 3.966 4.306 ( 2.971 1.715 1.466) 3.731 4.456 ( 1.803 1.041 2.815) 3.501 4.641 ( -0.169 -0.097 -1.803) 1.813 4.735 ( 0.913 0.527 -1.923) 2.193 4.813 ( -0.373 -0.215 -0.357) 0.559 4.846 ( 2.447 1.413 -1.208) 3.073 4.958 ( -0.702 -0.406 1.777) 1.953 5.307 ( -4.128 -2.383 -4.535) 6.579 5.394 ( 1.763 1.018 2.018) 2.867 5.481 ( 4.597 2.654 -0.125) 5.310 5.693 ( -0.050 -0.029 -5.286) 5.286 5.836 ( -0.928 -0.536 3.076) 3.258 5.977 ( 1.428 0.825 -1.946) 2.551 6.071 ( 0.321 0.185 -3.756) 3.774 6.174 ( 1.386 0.800 -1.395) 2.123 6.247 ( -2.065 -1.192 -0.880) 2.541 6.390 ( -2.435 -1.406 -2.001) 3.452 6.557 ( 1.844 1.065 -3.239) 3.876 6.675 ( 2.925 1.688 -2.136) 3.996 6.716 ( -0.582 -0.336 -1.713) 1.841 6.783 ( -0.167 -0.097 -0.819) 0.841 6.920 ( 0.886 0.511 -1.119) 1.516 6.945 ( -1.984 -1.145 -2.202) 3.177 7.053 ( 0.211 0.122 -3.307) 3.316 7.216 ( 1.738 1.003 5.083) 5.465 7.487 ( -0.151 -0.087 -5.457) 5.460 7.562 ( -0.218 -0.126 0.716) 0.759 9.036 ( 0.571 0.330 0.241) 0.702 9.090 ( 0.678 0.391 1.516) 1.706 9.187 ( 3.087 1.783 -0.121) 3.567 9.271 ( 2.562 1.479 -0.644) 3.028 9.406 ( -1.363 -0.787 0.805) 1.768 9.439 ( -0.609 -0.352 0.748) 1.027 9.535 ( -1.011 -0.584 1.267) 1.723 9.574 ( -2.583 -1.491 0.087) 2.984 9.792 ( -1.086 -0.627 1.594) 2.028 10.102 ( -0.696 -0.402 4.024) 4.104 10.253 ( 1.690 0.976 6.130) 6.433 10.364 ( -1.136 -0.656 1.856) 2.273 10.467 ( -1.037 -0.599 4.853) 4.998 10.610 ( -1.659 -0.958 -1.471) 2.416 10.839 ( -0.478 -0.276 -1.708) 1.794 10.970 ( 1.942 1.121 -4.234) 4.791 11.121 ( 0.202 0.117 -4.210) 4.217 11.339 ( 2.143 1.237 -4.946) 5.531 13.769 ( 1.256 0.725 1.972) 2.448 13.813 ( 2.831 1.634 3.079) 4.491 14.003 ( 0.103 0.059 6.741) 6.742 14.138 ( -2.038 -1.177 4.685) 5.243 14.349 ( 0.564 0.326 4.015) 4.068 14.509 ( 2.248 1.298 2.053) 3.310 16.872 ( 0.941 0.543 2.380) 2.616 16.890 ( 3.492 2.016 0.718) 4.096 16.935 ( 1.911 1.104 2.403) 3.263 17.166 ( -4.029 -2.326 -2.299) 5.189 17.282 ( -4.645 -2.682 -2.203) 5.798 17.335 ( -3.796 -2.191 3.675) 5.720 17.487 ( 0.526 0.303 -0.200) 0.639 17.516 ( -1.103 -0.637 1.307) 1.825 17.825 ( 2.405 1.389 -13.044) 13.336 17.903 ( 4.818 2.782 -5.864) 8.084 17.942 ( 0.145 0.084 -0.349) 0.388 18.221 ( -5.454 -3.149 -7.083) 9.478 ======================= Grid point 132 (31/54) ======================= q-point: (-0.50 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 2.616 1.510 -1.949) 3.595 1.181 ( 1.248 0.720 1.499) 2.079 1.425 ( 8.235 4.754 6.194) 11.348 1.567 ( -7.443 -4.297 3.611) 9.322 1.609 ( -2.940 -1.697 6.636) 7.454 1.762 ( -1.326 -0.766 4.465) 4.721 1.810 ( 1.013 0.585 3.462) 3.654 1.874 ( -1.362 -0.786 -0.434) 1.631 1.925 ( -3.022 -1.745 -0.271) 3.500 2.230 ( -0.306 -0.177 4.047) 4.062 2.570 ( 0.917 0.529 -4.409) 4.534 2.640 ( 1.185 0.684 3.312) 3.583 2.756 ( 4.085 2.359 2.777) 5.474 3.065 ( -1.465 -0.846 -1.128) 2.033 3.179 ( -0.226 -0.130 -8.113) 8.117 3.314 ( 2.846 1.643 -5.744) 6.618 3.515 ( -0.967 -0.558 3.208) 3.396 3.660 ( -2.316 -1.337 4.956) 5.631 4.324 ( -1.473 -0.851 4.538) 4.846 4.494 ( 0.550 0.317 0.040) 0.636 4.673 ( 3.592 2.074 1.019) 4.271 4.751 ( -1.550 -0.895 1.532) 2.356 4.767 ( -1.472 -0.850 0.856) 1.903 4.874 ( 0.065 0.038 0.702) 0.706 4.967 ( 1.822 1.052 -0.073) 2.105 5.212 ( -2.854 -1.648 -5.076) 6.052 5.461 ( 2.335 1.348 0.730) 2.793 5.504 ( -3.808 -2.199 -3.888) 5.870 5.689 ( 1.077 0.622 -1.508) 1.955 5.850 ( 2.319 1.339 1.900) 3.283 5.979 ( -1.704 -0.984 0.186) 1.976 6.068 ( -0.642 -0.371 -5.221) 5.273 6.173 ( -1.770 -1.022 1.921) 2.805 6.241 ( 2.344 1.353 -5.254) 5.911 6.378 ( 0.950 0.548 -2.916) 3.115 6.604 ( 0.704 0.407 -2.475) 2.605 6.678 ( 1.018 0.587 -2.748) 2.989 6.746 ( 0.959 0.554 -1.183) 1.620 6.789 ( -0.276 -0.160 -1.111) 1.156 6.890 ( -1.611 -0.930 -1.433) 2.348 6.952 ( 1.474 0.851 -1.770) 2.456 7.072 ( 1.054 0.609 -3.155) 3.382 7.235 ( -0.533 -0.308 4.742) 4.782 7.461 ( -1.608 -0.928 -5.896) 6.182 7.543 ( -1.276 -0.737 1.764) 2.299 9.047 ( 0.322 0.186 0.768) 0.853 9.096 ( -0.324 -0.187 1.464) 1.511 9.229 ( 0.514 0.297 -0.456) 0.748 9.315 ( -1.873 -1.082 -0.504) 2.221 9.387 ( 2.824 1.631 0.153) 3.265 9.451 ( 0.635 0.367 0.560) 0.923 9.488 ( -2.216 -1.279 1.760) 3.106 9.545 ( 0.688 0.397 -0.059) 0.796 9.771 ( -0.641 -0.370 2.184) 2.306 10.098 ( -0.198 -0.114 3.386) 3.394 10.297 ( -0.376 -0.217 3.282) 3.311 10.326 ( 1.206 0.696 6.648) 6.792 10.439 ( -1.560 -0.901 1.464) 2.321 10.623 ( 2.501 1.444 -1.184) 3.121 10.833 ( -0.056 -0.032 -0.875) 0.878 10.980 ( -0.978 -0.565 -3.940) 4.099 11.121 ( -0.251 -0.145 -4.527) 4.537 11.369 ( 0.265 0.153 -5.150) 5.159 13.774 ( -0.691 -0.399 1.076) 1.340 13.889 ( 3.094 1.786 3.300) 4.863 14.009 ( -1.122 -0.648 6.802) 6.924 14.080 ( -1.175 -0.678 5.439) 5.605 14.354 ( -0.147 -0.085 4.215) 4.219 14.537 ( -0.037 -0.021 2.190) 2.191 16.882 ( -0.235 -0.136 2.548) 2.562 16.951 ( 0.094 0.055 -0.901) 0.907 17.004 ( 2.913 1.682 2.642) 4.277 17.120 ( 0.186 0.108 0.379) 0.436 17.171 ( -2.178 -1.257 0.981) 2.700 17.267 ( -1.174 -0.678 1.091) 1.740 17.493 ( -0.311 -0.180 0.032) 0.361 17.506 ( 0.494 0.285 -0.059) 0.573 17.857 ( 0.146 0.084 -13.706) 13.707 17.937 ( -0.210 -0.121 -0.288) 0.377 18.002 ( 0.805 0.465 -3.927) 4.036 18.123 ( -0.503 -0.291 -9.528) 9.546 ======================= Grid point 134 (32/54) ======================= q-point: (-0.33 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( -3.403 -1.965 8.306) 9.189 1.309 ( 1.256 0.725 9.111) 9.226 1.511 ( 3.387 1.955 0.758) 3.984 1.609 ( 5.109 2.950 5.450) 8.032 1.684 ( 6.093 3.518 4.842) 8.541 1.763 ( 1.475 0.852 6.155) 6.386 1.869 ( 2.360 1.362 -1.618) 3.169 1.895 ( 3.684 2.127 6.578) 7.834 1.942 ( 4.360 2.517 -0.848) 5.106 2.274 ( 5.375 3.103 -0.919) 6.275 2.605 ( 2.906 1.678 -2.863) 4.411 2.713 ( 4.392 2.536 1.853) 5.400 2.876 ( 3.798 2.193 1.883) 4.772 3.027 ( -1.433 -0.828 -2.313) 2.844 3.159 ( -1.699 -0.981 -6.036) 6.347 3.291 ( -3.920 -2.263 -6.969) 8.309 3.455 ( -4.698 -2.712 3.680) 6.555 3.583 ( -1.644 -0.949 5.649) 5.960 4.275 ( -2.000 -1.155 6.629) 7.019 4.475 ( -1.995 -1.152 0.743) 2.421 4.671 ( -2.638 -1.523 -0.233) 3.056 4.716 ( -2.345 -1.354 -1.021) 2.894 4.771 ( 2.700 1.559 -0.314) 3.133 4.912 ( 0.039 0.022 -0.200) 0.205 4.995 ( -0.242 -0.139 -4.251) 4.261 5.197 ( 2.582 1.491 -1.098) 3.177 5.378 ( -3.789 -2.188 -3.542) 5.629 5.489 ( 0.025 0.015 -0.524) 0.525 5.704 ( -1.232 -0.711 2.693) 3.046 5.907 ( 0.868 0.501 -1.690) 1.965 5.937 ( -0.275 -0.159 3.233) 3.249 6.063 ( -0.107 -0.062 -2.780) 2.783 6.124 ( -1.439 -0.831 -1.115) 2.001 6.274 ( 0.247 0.143 -4.679) 4.688 6.417 ( 1.496 0.864 -5.498) 5.763 6.604 ( 0.139 0.080 -3.317) 3.321 6.685 ( -2.440 -1.409 -2.193) 3.570 6.733 ( -2.033 -1.174 -2.018) 3.095 6.805 ( 2.582 1.491 -0.322) 2.999 6.899 ( 1.893 1.093 -1.415) 2.603 6.965 ( -1.044 -0.603 -2.389) 2.676 7.092 ( 0.296 0.171 -2.558) 2.581 7.192 ( -2.301 -1.329 4.108) 4.893 7.429 ( -0.247 -0.142 -4.298) 4.307 7.526 ( 0.187 0.108 1.854) 1.866 9.051 ( -0.174 -0.100 1.149) 1.166 9.072 ( -1.328 -0.767 0.570) 1.636 9.200 ( -2.901 -1.675 -0.818) 3.448 9.264 ( -1.582 -0.913 -0.073) 1.828 9.425 ( -1.017 -0.587 0.503) 1.278 9.450 ( 1.237 0.714 2.397) 2.790 9.512 ( 2.670 1.541 0.517) 3.126 9.582 ( 1.707 0.986 0.094) 1.974 9.774 ( 1.231 0.711 1.632) 2.165 10.095 ( 0.611 0.353 4.137) 4.197 10.260 ( -1.475 -0.852 4.901) 5.189 10.358 ( -1.054 -0.608 1.166) 1.685 10.447 ( 3.278 1.893 5.707) 6.848 10.702 ( 3.552 2.051 -1.806) 4.481 10.823 ( -1.306 -0.754 -1.156) 1.900 10.938 ( -2.054 -1.186 -3.702) 4.396 11.109 ( -0.616 -0.356 -4.341) 4.399 11.350 ( -1.894 -1.094 -5.209) 5.650 13.746 ( -1.432 -0.827 1.383) 2.156 13.903 ( -5.148 -2.972 3.200) 6.751 13.963 ( 2.031 1.173 5.534) 6.010 14.115 ( 2.391 1.380 5.724) 6.355 14.344 ( -0.616 -0.356 4.195) 4.255 14.508 ( -2.200 -1.270 2.147) 3.326 16.857 ( -1.503 -0.868 2.773) 3.272 16.926 ( -1.843 -1.064 -0.148) 2.133 16.958 ( -4.153 -2.397 3.265) 5.801 17.168 ( 4.370 2.523 -3.163) 5.955 17.267 ( 5.907 3.410 3.535) 7.683 17.291 ( 3.254 1.878 -1.203) 3.945 17.487 ( -0.145 -0.084 -0.100) 0.195 17.521 ( 0.644 0.372 0.087) 0.748 17.831 ( -2.180 -1.258 -12.229) 12.485 17.901 ( -4.079 -2.355 -4.386) 6.436 17.952 ( -1.136 -0.656 -1.445) 1.952 18.216 ( 5.651 3.263 -7.218) 9.730 ======================= Grid point 135 (33/54) ======================= q-point: (-0.17 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 7.785 4.495 17.118) 19.335 1.284 ( -1.530 -0.883 16.075) 16.172 1.611 ( 4.480 2.587 0.737) 5.226 1.721 ( 1.335 0.771 6.630) 6.807 1.763 ( 1.532 0.885 3.737) 4.134 1.808 ( 2.624 1.515 7.241) 7.850 1.879 ( -2.347 -1.355 9.171) 9.563 1.996 ( 2.636 1.522 3.788) 4.860 2.095 ( 7.413 4.280 -2.511) 8.921 2.469 ( 7.771 4.487 -6.431) 11.040 2.719 ( 5.295 3.057 -7.883) 9.976 2.841 ( 5.489 3.169 2.367) 6.766 2.921 ( 0.054 0.031 4.846) 4.846 2.962 ( -2.781 -1.605 -5.964) 6.773 3.094 ( -2.143 -1.237 0.765) 2.590 3.248 ( -0.171 -0.099 -5.453) 5.456 3.294 ( -6.129 -3.538 -0.574) 7.100 3.602 ( 1.726 0.997 7.117) 7.390 4.237 ( -1.207 -0.697 3.685) 3.940 4.401 ( -3.040 -1.755 2.678) 4.415 4.650 ( -3.342 -1.930 -3.816) 5.427 4.675 ( 2.306 1.331 -3.965) 4.776 4.768 ( -1.580 -0.912 -1.872) 2.613 4.872 ( -2.673 -1.543 -3.252) 4.483 4.929 ( -4.129 -2.384 -7.284) 8.706 5.249 ( 1.403 0.810 6.263) 6.469 5.436 ( 5.059 2.921 -0.561) 5.869 5.479 ( -1.002 -0.579 1.337) 1.769 5.623 ( -2.328 -1.344 -0.893) 2.832 5.914 ( 0.102 0.059 1.305) 1.310 5.930 ( -0.715 -0.413 -1.727) 1.915 6.032 ( -1.672 -0.966 1.109) 2.227 6.152 ( 1.708 0.986 -1.149) 2.283 6.270 ( 0.584 0.337 -5.712) 5.752 6.453 ( 1.265 0.731 -6.936) 7.088 6.579 ( -2.648 -1.529 -2.536) 3.972 6.607 ( -2.995 -1.729 -2.324) 4.167 6.673 ( -2.812 -1.624 -2.240) 3.945 6.840 ( 0.519 0.300 -0.777) 0.982 6.907 ( -1.290 -0.745 -1.266) 1.955 6.969 ( 2.046 1.181 -1.947) 3.061 7.068 ( -2.024 -1.168 -4.160) 4.772 7.165 ( 0.068 0.039 5.364) 5.364 7.470 ( 2.861 1.652 -1.941) 3.832 7.542 ( 0.711 0.410 0.347) 0.891 9.026 ( -1.280 -0.739 0.184) 1.489 9.057 ( -0.333 -0.192 0.553) 0.674 9.119 ( -2.961 -1.710 0.637) 3.478 9.233 ( -0.912 -0.527 0.120) 1.060 9.397 ( -0.931 -0.538 0.409) 1.150 9.494 ( 1.946 1.124 2.363) 3.261 9.550 ( 0.365 0.211 0.150) 0.447 9.617 ( 1.167 0.674 1.341) 1.901 9.816 ( 1.428 0.824 -0.504) 1.724 10.166 ( 5.094 2.941 4.372) 7.329 10.233 ( -0.041 -0.024 6.118) 6.118 10.328 ( -0.741 -0.428 1.376) 1.621 10.513 ( 0.037 0.022 4.999) 4.999 10.742 ( -2.102 -1.214 -1.611) 2.913 10.799 ( 2.198 1.269 -1.840) 3.135 10.896 ( -1.586 -0.916 -2.870) 3.405 11.102 ( 0.119 0.069 -3.934) 3.936 11.280 ( -3.445 -1.989 -4.730) 6.181 13.710 ( -1.507 -0.870 2.430) 2.989 13.782 ( -3.700 -2.136 3.136) 5.299 14.006 ( 1.245 0.719 5.341) 5.531 14.163 ( 1.378 0.796 4.550) 4.820 14.328 ( -0.665 -0.384 3.962) 4.036 14.447 ( -2.342 -1.352 2.313) 3.559 16.821 ( -1.371 -0.791 4.496) 4.767 16.872 ( -1.461 -0.844 1.061) 1.993 16.892 ( -1.611 -0.930 0.652) 1.971 17.285 ( 4.446 2.567 -5.963) 7.868 17.378 ( 4.101 2.368 -4.880) 6.800 17.401 ( 3.448 1.991 4.480) 5.993 17.483 ( -0.225 -0.130 -0.466) 0.533 17.541 ( 1.196 0.690 2.601) 2.945 17.760 ( -3.467 -2.002 -8.889) 9.749 17.786 ( -4.230 -2.442 -7.024) 8.555 17.943 ( -0.120 -0.069 -0.209) 0.251 18.350 ( 4.734 2.733 -6.158) 8.234 ======================= Grid point 137 (34/54) ======================= q-point: ( 0.17 0.17 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( -1.078 0.494 11.206) 11.269 1.290 ( -0.915 2.037 13.018) 13.208 1.446 ( -8.779 -5.970 -0.423) 10.625 1.687 ( 0.042 -4.198 5.870) 7.217 1.758 ( -1.628 -2.810 3.752) 4.962 1.769 ( 1.517 -3.442 5.615) 6.758 1.848 ( -2.609 -5.095 3.376) 6.646 1.970 ( -3.001 -5.557 -0.943) 6.386 2.070 ( 8.060 -0.565 5.444) 9.742 2.354 ( -2.791 -9.832 -5.138) 11.439 2.514 ( -11.008 -7.702 -5.049) 14.352 2.712 ( -4.946 -4.182 4.579) 7.932 2.885 ( -4.348 0.450 2.078) 4.840 3.034 ( 3.339 0.680 -4.108) 5.337 3.107 ( -0.624 0.349 -2.072) 2.191 3.259 ( 1.695 6.555 -5.698) 8.849 3.434 ( 3.643 8.152 3.368) 9.543 3.636 ( 3.986 -2.166 4.011) 6.056 4.274 ( 2.457 2.216 3.494) 4.812 4.455 ( 1.092 3.347 2.135) 4.117 4.663 ( -1.793 0.663 -1.465) 2.409 4.697 ( 2.240 0.008 -2.925) 3.684 4.795 ( 0.980 0.160 -0.378) 1.063 4.851 ( -0.810 1.176 -1.215) 1.875 5.002 ( -0.406 4.113 -2.641) 4.905 5.272 ( 2.124 -6.212 1.595) 6.757 5.361 ( 0.852 0.110 -4.173) 4.261 5.466 ( -0.658 1.211 1.436) 1.991 5.711 ( 1.860 3.636 -1.707) 4.426 5.878 ( -2.073 1.506 1.133) 2.802 5.957 ( 1.900 0.350 -0.314) 1.958 6.051 ( -0.403 -0.341 -1.236) 1.344 6.130 ( 0.809 -2.383 -1.473) 2.916 6.280 ( 0.231 1.364 -3.623) 3.878 6.414 ( -2.320 -2.403 -4.557) 5.650 6.593 ( -1.254 2.819 -3.621) 4.757 6.639 ( 1.228 2.036 -2.108) 3.178 6.734 ( 1.733 3.230 -1.806) 4.086 6.792 ( -3.133 -2.027 -0.230) 3.738 6.909 ( -0.308 -0.979 -1.350) 1.696 6.955 ( -0.241 -0.701 -2.188) 2.310 7.074 ( -1.004 1.346 -3.387) 3.781 7.195 ( 2.086 1.652 4.891) 5.568 7.460 ( 1.668 -1.538 -4.257) 4.824 7.546 ( 1.110 -0.969 1.116) 1.848 9.039 ( -0.015 1.039 0.499) 1.153 9.081 ( 1.484 1.029 0.913) 2.023 9.167 ( 1.082 3.195 -0.150) 3.376 9.256 ( 1.067 1.635 -0.346) 1.983 9.414 ( 0.203 0.958 0.535) 1.115 9.455 ( -1.469 -1.616 1.855) 2.865 9.534 ( -0.414 -1.778 0.636) 1.933 9.591 ( -1.232 -1.991 0.358) 2.368 9.791 ( -0.363 -1.915 1.150) 2.263 10.107 ( -0.581 -1.587 4.376) 4.691 10.245 ( 0.340 1.244 5.833) 5.974 10.361 ( 1.337 0.758 0.919) 1.791 10.469 ( -1.675 -3.150 5.762) 6.777 10.673 ( -4.664 0.143 -1.371) 4.863 10.821 ( 0.790 -1.366 -2.170) 2.683 10.952 ( 2.793 2.603 -3.742) 5.346 11.111 ( 0.681 -0.015 -3.988) 4.046 11.329 ( 0.978 2.667 -5.064) 5.806 13.749 ( 2.056 1.614 1.813) 3.181 13.828 ( -0.688 4.693 3.336) 5.799 13.992 ( 0.375 -1.454 5.731) 5.925 14.140 ( -0.400 -2.282 5.138) 5.636 14.346 ( 0.810 0.966 3.971) 4.166 14.490 ( 1.314 2.272 2.143) 3.389 16.856 ( 1.915 2.088 2.906) 4.059 16.893 ( -0.374 2.554 0.892) 2.731 16.928 ( 1.021 2.743 2.146) 3.629 17.197 ( -2.930 -4.806 -3.306) 6.528 17.305 ( -2.153 -4.289 -2.748) 5.530 17.335 ( -1.381 -6.086 3.781) 7.297 17.485 ( 0.071 0.329 -0.234) 0.409 17.525 ( -0.549 -0.832 0.945) 1.374 17.827 ( 1.996 4.211 -11.240) 12.168 17.860 ( 2.393 4.096 -6.308) 7.893 17.944 ( -0.089 0.257 -0.371) 0.460 18.254 ( -3.202 -5.888 -6.760) 9.519 ======================= Grid point 138 (35/54) ======================= q-point: ( 0.33 0.17 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 4.810 10.502 2.490) 11.817 1.247 ( -5.384 -1.533 -2.734) 6.230 1.337 ( 3.920 1.581 7.508) 8.615 1.583 ( -2.629 -8.658 6.177) 10.956 1.677 ( -5.937 -2.281 6.523) 9.110 1.762 ( 0.396 -1.909 3.662) 4.148 1.776 ( -0.081 -2.962 0.771) 3.062 1.864 ( -2.768 -4.476 0.343) 5.274 2.071 ( -6.225 -2.428 -2.505) 7.135 2.210 ( -0.726 -0.953 3.331) 3.540 2.384 ( 5.460 -9.094 -1.163) 10.670 2.623 ( -0.586 -1.666 3.630) 4.037 2.823 ( -3.077 3.030 0.010) 4.319 3.085 ( 2.677 -2.752 -3.856) 5.441 3.092 ( -0.707 -0.014 -1.583) 1.734 3.381 ( 1.306 8.595 -6.395) 10.792 3.551 ( -0.170 4.720 4.532) 6.546 3.656 ( 1.032 -2.362 2.752) 3.771 4.357 ( 0.869 3.558 1.404) 3.922 4.494 ( 0.721 2.075 2.552) 3.367 4.620 ( -0.317 -1.697 0.226) 1.741 4.700 ( 0.709 -4.481 0.960) 4.637 4.819 ( 1.896 2.276 0.440) 2.995 4.882 ( -1.244 0.867 1.480) 2.119 4.998 ( -2.226 3.334 0.482) 4.037 5.214 ( -0.077 -4.996 -2.604) 5.635 5.383 ( 1.967 -1.857 -3.085) 4.103 5.532 ( 2.169 2.053 -0.478) 3.025 5.711 ( -2.286 1.308 -3.863) 4.676 5.890 ( -1.205 4.861 1.517) 5.233 5.997 ( 0.083 -0.457 -0.929) 1.038 6.036 ( 1.372 -1.350 -2.657) 3.281 6.125 ( 1.873 -3.255 0.113) 3.757 6.282 ( -1.859 2.638 -2.752) 4.241 6.357 ( -0.284 -1.915 -4.127) 4.559 6.618 ( 0.216 3.142 -2.422) 3.973 6.678 ( 0.902 -0.567 -2.476) 2.695 6.718 ( -1.078 -0.971 -1.393) 2.011 6.795 ( 0.911 2.305 -1.072) 2.700 6.898 ( 0.385 -2.021 -1.797) 2.732 6.923 ( -0.589 -1.729 -1.689) 2.488 7.082 ( -0.214 1.811 -3.959) 4.359 7.244 ( 0.645 1.661 5.697) 5.970 7.465 ( 0.094 -0.953 -5.475) 5.558 7.550 ( 0.014 -0.964 1.713) 1.966 9.048 ( 0.055 0.514 0.926) 1.060 9.116 ( -0.087 2.287 1.183) 2.576 9.209 ( 1.381 -0.050 -0.070) 1.384 9.306 ( 1.789 0.849 -0.825) 2.146 9.394 ( -1.448 0.672 -0.093) 1.599 9.449 ( 0.387 0.851 0.948) 1.331 9.504 ( -0.790 -2.077 1.152) 2.503 9.537 ( -1.166 -1.828 -0.170) 2.175 9.772 ( -0.173 -0.932 2.266) 2.457 10.107 ( 0.043 0.913 3.357) 3.479 10.272 ( 1.561 0.428 5.802) 6.023 10.344 ( -1.974 -1.173 4.716) 5.245 10.444 ( 0.370 -0.770 0.925) 1.259 10.620 ( -1.112 0.878 -0.695) 1.578 10.811 ( 0.467 -1.839 -1.639) 2.507 11.006 ( 0.066 2.000 -3.822) 4.314 11.118 ( 0.270 -0.321 -4.042) 4.064 11.362 ( 0.660 0.671 -5.238) 5.322 13.796 ( 0.066 1.777 0.734) 1.924 13.860 ( 1.105 2.111 3.665) 4.371 13.995 ( 1.000 -0.855 6.024) 6.166 14.098 ( -1.448 -1.949 6.442) 6.885 14.367 ( -0.077 1.151 3.982) 4.146 14.526 ( 0.948 0.239 2.278) 2.479 16.908 ( -0.787 2.615 1.738) 3.237 16.937 ( 2.861 1.830 0.873) 3.507 16.974 ( 1.413 2.620 2.659) 3.992 17.115 ( -0.927 -2.207 -0.648) 2.479 17.201 ( -3.825 -4.702 -0.096) 6.062 17.254 ( -0.472 -4.159 1.599) 4.481 17.493 ( 0.314 0.217 -0.101) 0.395 17.508 ( -0.521 -0.158 0.209) 0.583 17.889 ( -0.567 4.149 -11.403) 12.148 17.939 ( 0.330 0.382 -1.444) 1.530 17.965 ( 3.787 1.985 -5.389) 6.879 18.132 ( -3.146 -4.973 -8.792) 10.579 ======================= Grid point 139 (36/54) ======================= q-point: (-0.50 0.17 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( -9.480 -0.105 1.370) 9.579 1.277 ( 3.501 3.073 3.128) 5.611 1.383 ( 2.519 -6.932 3.130) 8.013 1.553 ( 3.993 -0.440 5.114) 6.503 1.635 ( 5.823 8.306 5.362) 11.474 1.746 ( 0.402 -0.865 5.193) 5.280 1.774 ( 1.987 -1.731 0.569) 2.696 1.846 ( 3.927 0.472 -0.744) 4.024 2.041 ( -1.545 5.874 2.614) 6.613 2.208 ( 3.003 -0.347 1.120) 3.224 2.412 ( 7.968 -9.347 -2.061) 12.454 2.644 ( 3.429 -1.279 3.760) 5.247 2.853 ( 2.354 2.388 -1.294) 3.594 3.047 ( -1.845 -0.811 -1.929) 2.790 3.112 ( 1.513 -1.558 -3.446) 4.073 3.406 ( -6.556 1.442 -5.687) 8.798 3.559 ( -2.260 4.801 2.168) 5.733 3.616 ( -2.775 -2.190 4.703) 5.884 4.333 ( -4.507 1.690 3.618) 6.021 4.508 ( -1.717 0.373 0.809) 1.934 4.664 ( 3.669 -1.382 0.557) 3.960 4.691 ( 4.028 -4.170 1.392) 5.963 4.792 ( -5.446 1.605 1.609) 5.902 4.866 ( 0.058 1.231 0.479) 1.322 5.040 ( 0.929 2.853 0.102) 3.002 5.176 ( 0.630 -1.198 -3.067) 3.352 5.390 ( 0.864 -3.208 -4.268) 5.408 5.511 ( -3.800 0.602 -0.839) 3.938 5.729 ( 0.726 1.916 -1.246) 2.398 5.908 ( -1.316 2.228 0.073) 2.588 5.966 ( -2.124 0.047 2.109) 2.994 6.041 ( 1.466 -0.873 -2.946) 3.405 6.122 ( 0.162 -2.711 -0.618) 2.785 6.296 ( -0.835 2.062 -4.909) 5.390 6.364 ( 3.300 -1.339 -4.027) 5.376 6.621 ( -1.659 1.012 -2.564) 3.217 6.680 ( -0.164 -1.748 -2.232) 2.840 6.732 ( 2.851 0.118 -1.312) 3.141 6.807 ( -2.639 0.610 -1.278) 2.995 6.871 ( 1.168 -0.434 -1.614) 2.039 6.939 ( 2.384 -1.425 -1.832) 3.327 7.092 ( -0.295 0.468 -3.854) 3.894 7.239 ( -2.391 0.589 5.191) 5.745 7.450 ( -0.999 0.373 -4.946) 5.060 7.536 ( -0.387 0.241 2.036) 2.087 9.051 ( -0.144 0.028 1.172) 1.181 9.113 ( -2.328 1.371 0.870) 2.838 9.214 ( -0.224 -1.494 -0.114) 1.515 9.295 ( -1.925 -0.200 -0.868) 2.121 9.417 ( 0.981 0.108 0.328) 1.040 9.453 ( -0.992 -0.382 1.087) 1.520 9.482 ( 1.614 1.092 0.843) 2.123 9.545 ( 2.470 -0.346 -0.151) 2.499 9.765 ( 0.269 0.054 2.281) 2.297 10.104 ( -1.025 0.533 3.478) 3.665 10.273 ( -0.891 -1.111 4.982) 5.181 10.351 ( 2.387 0.619 5.307) 5.852 10.429 ( -0.749 0.203 0.939) 1.218 10.647 ( 2.532 -0.025 -0.915) 2.692 10.807 ( 0.908 -1.292 -1.549) 2.212 10.998 ( -2.671 1.481 -3.600) 4.721 11.115 ( -0.185 -0.247 -4.129) 4.140 11.365 ( -0.604 -0.389 -5.306) 5.354 13.784 ( -2.363 1.097 0.901) 2.757 13.902 ( 0.990 -1.688 3.426) 3.946 13.976 ( -1.423 -0.457 5.195) 5.406 14.089 ( 1.607 0.903 7.146) 7.380 14.365 ( -1.124 0.725 4.035) 4.251 14.526 ( -0.706 -0.678 2.302) 2.501 16.899 ( -2.696 1.532 2.474) 3.966 16.942 ( -1.353 -0.953 -0.117) 1.659 17.007 ( -2.712 -1.724 3.508) 4.757 17.108 ( 2.740 -0.135 -1.420) 3.089 17.190 ( 5.781 2.157 2.100) 6.518 17.240 ( 2.173 -1.148 -0.370) 2.486 17.491 ( -0.367 0.008 -0.070) 0.373 17.511 ( 0.592 0.097 -0.009) 0.600 17.890 ( -3.177 2.548 -11.532) 12.230 17.932 ( -1.038 -0.413 -1.487) 1.860 17.976 ( -2.865 -2.369 -4.732) 6.017 18.128 ( 5.798 0.518 -9.033) 10.746 ======================= Grid point 144 (37/54) ======================= q-point: ( 0.33 0.33 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( -0.000 -0.000 -0.504) 0.504 1.291 ( -0.000 -0.000 -1.791) 1.791 1.341 ( 0.000 -0.000 5.656) 5.656 1.509 ( -0.000 -0.000 2.328) 2.328 1.647 ( -0.000 -0.000 7.813) 7.813 1.706 ( -0.000 -0.000 6.077) 6.077 1.751 ( 0.000 -0.000 1.016) 1.016 1.805 ( -0.000 -0.000 -0.921) 0.921 1.997 ( 0.000 -0.000 -5.078) 5.078 2.228 ( 0.000 -0.000 4.461) 4.461 2.284 ( -0.000 -0.000 1.909) 1.909 2.599 ( -0.000 -0.000 3.141) 3.141 2.840 ( -0.000 -0.000 -2.526) 2.526 3.077 ( -0.000 0.000 -1.207) 1.207 3.080 ( -0.000 -0.000 -2.299) 2.299 3.523 ( -0.000 0.000 -2.863) 2.863 3.546 ( 0.000 -0.000 -2.941) 2.941 3.648 ( -0.000 -0.000 6.474) 6.474 4.435 ( -0.000 -0.000 -1.518) 1.518 4.515 ( 0.000 -0.000 5.007) 5.007 4.587 ( -0.000 -0.000 -1.772) 1.772 4.615 ( -0.000 -0.000 3.676) 3.676 4.862 ( -0.000 -0.000 3.024) 3.024 4.906 ( -0.000 -0.000 2.259) 2.259 5.026 ( -0.000 -0.000 2.074) 2.074 5.151 ( -0.000 -0.000 -3.100) 3.100 5.357 ( -0.000 -0.000 -5.392) 5.392 5.558 ( -0.000 -0.000 -2.486) 2.486 5.733 ( -0.000 -0.000 -1.978) 1.978 5.944 ( -0.000 -0.000 -0.416) 0.416 5.988 ( 0.000 -0.000 -1.269) 1.269 6.044 ( 0.000 -0.000 2.422) 2.422 6.074 ( -0.000 -0.000 -1.356) 1.356 6.316 ( 0.000 -0.000 -4.090) 4.090 6.323 ( -0.000 -0.000 -5.422) 5.422 6.657 ( 0.000 -0.000 -3.250) 3.250 6.671 ( -0.000 -0.000 -0.661) 0.661 6.696 ( -0.000 -0.000 -1.335) 1.335 6.863 ( -0.711 -1.421 -2.328) 2.819 6.863 ( 0.711 1.421 -2.254) 2.758 6.872 ( 0.000 -0.000 -0.885) 0.885 7.101 ( -0.000 -0.000 -4.669) 4.669 7.268 ( -0.000 -0.000 6.120) 6.120 7.463 ( -0.000 -0.000 -5.171) 5.171 7.534 ( -0.000 -0.000 2.670) 2.670 9.053 ( -0.000 -0.000 1.392) 1.392 9.168 ( -0.000 -0.000 0.798) 0.798 9.184 ( -0.000 0.000 0.530) 0.530 9.310 ( -0.000 -0.000 -1.282) 1.282 9.421 ( 0.000 -0.000 -1.618) 1.618 9.446 ( -0.000 -0.000 2.538) 2.538 9.493 ( 0.000 0.000 -0.163) 0.163 9.502 ( -0.000 -0.000 0.059) 0.059 9.762 ( -0.000 -0.000 2.503) 2.503 10.123 ( -0.000 -0.000 2.936) 2.936 10.270 ( -0.000 -0.000 6.074) 6.074 10.328 ( -0.000 -0.000 6.215) 6.215 10.441 ( -0.000 -0.000 -1.327) 1.327 10.626 ( -0.000 -0.000 -0.138) 0.138 10.788 ( -0.000 -0.000 -1.844) 1.844 11.034 ( -0.000 -0.000 -3.673) 3.673 11.112 ( -0.000 -0.000 -3.670) 3.670 11.368 ( -0.000 -0.000 -5.412) 5.412 13.825 ( -0.000 -0.000 -0.534) 0.534 13.878 ( -0.000 -0.000 4.910) 4.910 13.981 ( -0.000 -0.000 3.607) 3.607 14.078 ( -0.000 -0.000 9.179) 9.179 14.383 ( -0.000 -0.000 3.872) 3.872 14.526 ( -0.000 -0.000 2.471) 2.471 16.943 ( -0.000 -0.000 -0.453) 0.453 16.965 ( -0.000 -0.000 4.282) 4.282 17.012 ( 0.000 -0.000 2.393) 2.393 17.105 ( -0.000 0.000 3.275) 3.275 17.109 ( 0.000 -0.000 -3.574) 3.574 17.211 ( -0.000 -0.000 0.472) 0.472 17.496 ( -0.000 -0.000 -0.068) 0.068 17.506 ( -0.000 -0.000 0.034) 0.034 17.935 ( -0.000 -0.000 -0.353) 0.353 17.979 ( -0.000 -0.000 -11.384) 11.384 17.980 ( 0.000 0.000 -3.227) 3.227 18.048 ( -0.000 0.000 -12.363) 12.363 ======================= Grid point 172 (38/54) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( 0.000 0.000 12.997) 12.997 1.604 ( 0.000 0.000 12.988) 12.988 1.728 ( 0.000 0.000 2.527) 2.527 1.753 ( 0.000 0.000 -1.505) 1.505 1.842 ( 0.000 0.000 3.607) 3.607 1.930 ( 0.000 0.000 4.433) 4.433 2.071 ( 0.000 0.000 7.970) 7.970 2.132 ( 0.000 0.000 7.724) 7.724 2.170 ( 0.000 0.000 -1.764) 1.764 2.372 ( 0.000 0.000 -9.931) 9.931 2.572 ( 0.000 0.000 -13.060) 13.060 2.677 ( 0.000 0.000 -7.221) 7.221 3.014 ( 0.000 0.000 3.815) 3.815 3.086 ( 0.000 0.000 0.609) 0.609 3.126 ( 0.000 0.000 4.718) 4.718 3.166 ( 0.000 0.000 -1.069) 1.069 3.186 ( 0.000 0.000 -2.497) 2.497 3.761 ( 0.000 0.000 5.365) 5.365 4.253 ( 0.000 0.000 4.235) 4.235 4.491 ( 0.000 0.000 6.241) 6.241 4.503 ( 0.000 0.000 -5.466) 5.466 4.640 ( 0.000 0.000 -3.235) 3.235 4.653 ( 0.000 0.000 -5.806) 5.806 4.727 ( 0.000 0.000 -0.885) 0.885 4.782 ( 0.000 0.000 -3.349) 3.349 5.467 ( 0.000 0.000 4.545) 4.545 5.484 ( 0.000 0.000 1.579) 1.579 5.498 ( 0.000 0.000 2.038) 2.038 5.555 ( 0.000 0.000 -1.585) 1.585 5.857 ( 0.000 0.000 -4.514) 4.514 5.995 ( 0.000 0.000 4.567) 4.567 6.036 ( 0.000 0.000 3.208) 3.208 6.124 ( 0.000 0.000 -7.477) 7.477 6.143 ( 0.000 0.000 -2.326) 2.326 6.270 ( 0.000 0.000 -8.469) 8.469 6.524 ( 0.000 0.000 -1.941) 1.941 6.578 ( 0.000 0.000 0.777) 0.777 6.594 ( 0.000 0.000 -0.713) 0.713 6.813 ( 0.000 0.000 -1.371) 1.371 6.897 ( 0.000 0.000 0.538) 0.538 6.956 ( 0.000 0.000 -2.270) 2.270 6.971 ( 0.000 0.000 -1.793) 1.793 7.304 ( 0.000 0.000 7.696) 7.696 7.466 ( 0.000 0.000 -2.850) 2.850 7.529 ( 0.000 0.000 -2.380) 2.380 9.013 ( 0.000 0.000 0.532) 0.532 9.039 ( 0.000 0.000 -0.563) 0.563 9.133 ( 0.000 0.000 2.566) 2.566 9.213 ( 0.000 0.000 -1.085) 1.085 9.402 ( 0.000 0.000 1.071) 1.071 9.545 ( 0.000 0.000 0.002) 0.002 9.579 ( 0.000 0.000 2.848) 2.848 9.651 ( 0.000 0.000 -0.052) 0.052 9.808 ( 0.000 0.000 -1.108) 1.108 10.282 ( 0.000 0.000 2.732) 2.732 10.354 ( 0.000 0.000 2.957) 2.957 10.425 ( 0.000 0.000 -0.213) 0.213 10.443 ( 0.000 0.000 2.462) 2.462 10.762 ( 0.000 0.000 1.235) 1.235 10.810 ( 0.000 0.000 -1.566) 1.566 10.815 ( 0.000 0.000 -1.754) 1.754 11.053 ( 0.000 0.000 -1.040) 1.040 11.139 ( 0.000 0.000 -4.381) 4.381 13.747 ( 0.000 0.000 2.927) 2.927 13.785 ( 0.000 0.000 1.348) 1.348 14.122 ( 0.000 0.000 4.823) 4.823 14.226 ( 0.000 0.000 0.507) 0.507 14.391 ( 0.000 0.000 3.393) 3.393 14.449 ( 0.000 0.000 0.734) 0.734 16.881 ( 0.000 0.000 1.375) 1.375 16.888 ( 0.000 0.000 3.256) 3.256 16.891 ( 0.000 0.000 1.322) 1.322 17.218 ( 0.000 0.000 -4.836) 4.836 17.282 ( 0.000 0.000 -7.177) 7.177 17.466 ( 0.000 0.000 0.207) 0.207 17.474 ( 0.000 0.000 -0.008) 0.008 17.576 ( 0.000 0.000 -4.547) 4.547 17.596 ( 0.000 0.000 -5.314) 5.314 17.757 ( 0.000 0.000 10.111) 10.111 17.937 ( 0.000 0.000 -0.391) 0.391 18.281 ( 0.000 0.000 -6.940) 6.940 ======================= Grid point 173 (39/54) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( -11.602 -6.698 12.513) 18.332 1.545 ( -6.238 -3.602 9.446) 11.880 1.567 ( -4.702 -2.715 3.670) 6.553 1.798 ( 0.329 0.190 -2.362) 2.392 1.822 ( -1.793 -1.035 2.987) 3.634 1.940 ( -6.168 -3.561 1.979) 7.392 1.978 ( -2.059 -1.189 2.179) 3.225 2.107 ( -2.079 -1.200 7.610) 7.980 2.175 ( 2.802 1.618 4.661) 5.674 2.347 ( -3.722 -2.149 -9.874) 10.769 2.454 ( -7.060 -4.076 -10.411) 13.223 2.825 ( 8.752 5.053 -4.216) 10.950 2.918 ( -5.788 -3.342 4.037) 7.808 3.021 ( -6.235 -3.600 3.244) 7.896 3.071 ( -2.523 -1.457 -3.569) 4.607 3.123 ( -0.740 -0.427 -1.531) 1.753 3.338 ( 8.419 4.861 2.051) 9.936 3.759 ( -0.232 -0.134 3.981) 3.990 4.293 ( 2.150 1.241 3.977) 4.688 4.459 ( 0.190 0.110 2.857) 2.865 4.550 ( 2.940 1.697 -4.316) 5.491 4.655 ( 2.897 1.672 -1.141) 3.534 4.744 ( 2.046 1.181 -2.383) 3.355 4.780 ( 3.852 2.224 -0.920) 4.542 4.858 ( 6.510 3.758 -2.227) 7.840 5.343 ( -8.000 -4.619 -3.623) 9.922 5.438 ( -1.844 -1.065 1.401) 2.549 5.473 ( -0.622 -0.359 2.543) 2.642 5.623 ( 1.988 1.148 2.015) 3.055 5.856 ( 0.778 0.449 -4.314) 4.406 5.965 ( -1.077 -0.622 3.429) 3.648 6.040 ( -0.891 -0.514 -0.124) 1.036 6.130 ( -0.034 -0.020 -2.129) 2.130 6.189 ( 2.728 1.575 -2.507) 4.026 6.327 ( 3.102 1.791 -6.645) 7.549 6.497 ( -1.003 -0.579 -1.454) 1.859 6.583 ( 0.909 0.525 -0.430) 1.134 6.651 ( 3.128 1.806 -0.772) 3.694 6.818 ( -0.563 -0.325 -0.278) 0.707 6.890 ( -0.051 -0.030 -0.163) 0.174 6.932 ( -1.126 -0.650 -2.013) 2.397 7.005 ( 1.445 0.834 -1.470) 2.224 7.299 ( 0.027 0.016 6.951) 6.952 7.429 ( -2.061 -1.190 -2.791) 3.668 7.534 ( 0.374 0.216 -2.765) 2.799 9.027 ( 0.818 0.472 0.600) 1.119 9.068 ( 2.250 1.299 -0.385) 2.627 9.142 ( 0.843 0.487 2.202) 2.408 9.222 ( 0.684 0.395 -1.174) 1.415 9.413 ( 0.817 0.472 0.959) 1.345 9.529 ( -1.808 -1.044 1.387) 2.506 9.564 ( -0.862 -0.498 1.400) 1.718 9.633 ( -1.422 -0.821 -0.177) 1.652 9.807 ( 0.005 0.003 -0.696) 0.696 10.232 ( -4.133 -2.386 2.168) 5.242 10.314 ( -0.104 -0.060 2.935) 2.937 10.391 ( 0.267 0.154 1.618) 1.647 10.554 ( 2.746 1.586 1.741) 3.618 10.685 ( -5.057 -2.919 0.778) 5.891 10.808 ( 0.329 0.190 -1.178) 1.238 10.842 ( 1.791 1.034 -2.775) 3.461 11.067 ( 0.778 0.449 -0.497) 1.026 11.180 ( 2.688 1.552 -4.610) 5.557 13.772 ( 1.588 0.917 2.318) 2.956 13.805 ( 1.684 0.972 1.487) 2.448 14.119 ( -0.034 -0.020 5.163) 5.163 14.220 ( -0.491 -0.284 0.683) 0.888 14.404 ( 0.866 0.500 3.415) 3.558 14.474 ( 1.961 1.132 0.470) 2.312 16.865 ( -0.558 -0.322 0.696) 0.948 16.882 ( 0.156 0.090 1.324) 1.336 16.948 ( 3.215 1.856 3.592) 5.166 17.186 ( -2.386 -1.377 -3.656) 4.577 17.270 ( -1.094 -0.631 -5.780) 5.917 17.438 ( -2.237 -1.291 -0.358) 2.607 17.476 ( 0.233 0.134 0.078) 0.280 17.569 ( -0.769 -0.444 -3.119) 3.243 17.592 ( 0.168 0.097 -5.537) 5.541 17.788 ( 2.216 1.280 6.805) 7.270 17.938 ( 0.055 0.032 -0.323) 0.329 18.225 ( -4.233 -2.444 -6.482) 8.119 ======================= Grid point 174 (40/54) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( -5.528 -3.192 6.963) 9.446 1.316 ( -9.625 -5.557 3.087) 11.535 1.485 ( -2.824 -1.630 5.312) 6.233 1.713 ( -3.851 -2.224 -4.150) 6.083 1.804 ( -1.232 -0.711 0.092) 1.426 1.832 ( -2.321 -1.340 3.764) 4.621 1.949 ( -1.265 -0.730 4.854) 5.069 1.978 ( -10.966 -6.331 0.071) 12.662 2.090 ( -7.028 -4.058 1.574) 8.267 2.282 ( 1.990 1.149 0.763) 2.421 2.414 ( 2.149 1.241 -6.184) 6.663 2.770 ( -4.470 -2.581 5.825) 7.783 2.857 ( -5.516 -3.185 3.856) 7.446 3.025 ( -1.358 -0.784 -7.175) 7.344 3.046 ( 5.893 3.402 -1.183) 6.906 3.114 ( 1.336 0.771 -3.944) 4.235 3.529 ( 5.585 3.225 2.850) 7.051 3.734 ( -1.353 -0.781 0.773) 1.743 4.352 ( 2.858 1.650 2.845) 4.357 4.487 ( 0.900 0.520 0.437) 1.127 4.640 ( 3.517 2.031 1.714) 4.408 4.725 ( 3.207 1.851 0.789) 3.786 4.801 ( 0.675 0.390 -1.002) 1.269 4.847 ( 3.143 1.814 0.858) 3.729 4.993 ( 2.782 1.606 2.036) 3.803 5.162 ( -5.407 -3.122 -8.760) 10.758 5.419 ( -0.122 -0.071 0.790) 0.803 5.522 ( 4.351 2.512 2.200) 5.484 5.582 ( -4.131 -2.385 -4.656) 6.666 5.891 ( 1.173 0.677 2.524) 2.865 5.960 ( -0.585 -0.338 0.069) 0.679 6.012 ( 0.022 0.013 -2.050) 2.050 6.130 ( 0.266 0.153 -2.451) 2.470 6.234 ( 0.459 0.265 -1.143) 1.260 6.345 ( -1.120 -0.647 -1.981) 2.366 6.508 ( 2.101 1.213 -1.514) 2.860 6.633 ( 1.989 1.148 -1.758) 2.893 6.704 ( 0.672 0.388 0.002) 0.776 6.776 ( -1.135 -0.655 -0.015) 1.311 6.892 ( -0.511 -0.295 -1.498) 1.610 6.915 ( -0.303 -0.175 -0.851) 0.920 7.020 ( 0.415 0.239 -0.240) 0.536 7.334 ( 2.366 1.366 5.964) 6.560 7.377 ( -2.340 -1.351 -4.853) 5.555 7.549 ( 0.644 0.372 -2.229) 2.349 9.048 ( 0.921 0.532 0.917) 1.405 9.117 ( 1.066 0.616 0.802) 1.470 9.186 ( 2.424 1.400 0.336) 2.819 9.254 ( 2.426 1.401 -1.131) 3.021 9.426 ( -1.090 -0.630 1.017) 1.618 9.461 ( -2.054 -1.186 1.434) 2.772 9.547 ( -0.609 -0.352 0.231) 0.740 9.580 ( -2.731 -1.577 0.069) 3.154 9.808 ( -0.003 -0.002 0.296) 0.297 10.165 ( -1.172 -0.677 2.258) 2.633 10.320 ( 0.190 0.110 1.309) 1.328 10.403 ( 0.759 0.438 1.868) 2.063 10.552 ( -3.839 -2.216 2.990) 5.347 10.593 ( -0.213 -0.123 0.256) 0.355 10.812 ( 0.110 0.063 -1.015) 1.022 10.897 ( 1.968 1.136 -3.154) 3.887 11.079 ( 0.158 0.091 -0.172) 0.250 11.241 ( 1.928 1.113 -4.839) 5.327 13.795 ( 0.303 0.175 0.669) 0.755 13.871 ( 3.263 1.884 2.712) 4.642 14.126 ( 0.452 0.261 5.212) 5.238 14.198 ( -1.313 -0.758 1.501) 2.133 14.424 ( 0.620 0.358 3.307) 3.383 14.530 ( 2.127 1.228 0.158) 2.461 16.873 ( 1.387 0.801 -0.705) 1.750 16.893 ( 0.797 0.460 0.355) 0.986 17.023 ( 1.841 1.063 4.522) 4.997 17.124 ( -1.572 -0.908 -1.758) 2.527 17.229 ( -2.079 -1.201 -2.786) 3.678 17.368 ( -3.248 -1.875 -0.418) 3.774 17.485 ( 0.466 0.269 -0.013) 0.538 17.535 ( -1.707 -0.986 -0.180) 1.980 17.611 ( 1.056 0.610 -7.890) 7.983 17.857 ( 3.383 1.953 1.700) 4.261 17.939 ( 0.050 0.029 -0.137) 0.149 18.101 ( -5.426 -3.133 -5.447) 8.302 ======================= Grid point 175 (41/54) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 2.331 1.346 1.306) 2.992 1.199 ( 2.426 1.401 -0.111) 2.803 1.519 ( 6.833 3.945 2.499) 8.276 1.581 ( -9.762 -5.636 -1.523) 11.375 1.669 ( -0.981 -0.566 0.421) 1.208 1.796 ( -0.012 -0.007 0.662) 0.663 1.860 ( -0.231 -0.134 2.490) 2.505 1.940 ( -0.569 -0.328 4.604) 4.651 1.995 ( -1.363 -0.787 6.305) 6.498 2.294 ( -0.742 -0.429 1.152) 1.436 2.472 ( 1.382 0.798 -4.497) 4.772 2.732 ( 0.987 0.570 5.535) 5.651 2.803 ( 1.992 1.150 1.993) 3.044 3.001 ( -0.617 -0.356 -8.708) 8.738 3.045 ( -1.422 -0.821 -0.956) 1.900 3.227 ( 2.259 1.304 -3.455) 4.329 3.555 ( -1.373 -0.793 0.806) 1.778 3.725 ( -0.810 -0.467 1.966) 2.177 4.409 ( 1.208 0.697 3.486) 3.755 4.486 ( -0.765 -0.442 -0.867) 1.238 4.708 ( 2.440 1.409 2.507) 3.771 4.764 ( -1.068 -0.617 1.233) 1.744 4.826 ( 1.027 0.593 3.446) 3.645 4.896 ( 0.832 0.480 1.208) 1.543 4.970 ( -3.551 -2.050 -0.813) 4.180 5.103 ( 0.076 0.044 -4.527) 4.527 5.417 ( -1.677 -0.968 -3.524) 4.021 5.472 ( -2.340 -1.351 -0.790) 2.815 5.646 ( 4.383 2.531 -2.147) 5.498 5.907 ( -0.167 -0.096 2.594) 2.601 5.958 ( 1.519 0.877 -1.317) 2.193 6.011 ( -0.545 -0.314 -0.694) 0.937 6.151 ( 0.743 0.429 -3.473) 3.577 6.198 ( -2.684 -1.550 0.114) 3.102 6.335 ( 0.530 0.306 -1.303) 1.439 6.563 ( 0.418 0.241 -1.619) 1.690 6.631 ( 0.707 0.408 -1.905) 2.073 6.729 ( 0.627 0.362 -0.517) 0.889 6.777 ( 0.036 0.021 -0.295) 0.298 6.861 ( -0.942 -0.544 -1.245) 1.653 6.921 ( 0.604 0.349 -1.240) 1.422 7.045 ( 1.281 0.740 0.082) 1.481 7.304 ( -2.503 -1.445 -1.583) 3.295 7.389 ( 0.919 0.530 2.514) 2.729 7.547 ( -0.812 -0.469 -1.512) 1.779 9.069 ( 0.667 0.385 1.259) 1.476 9.118 ( -0.854 -0.493 0.553) 1.131 9.224 ( 0.452 0.261 0.028) 0.523 9.310 ( -1.725 -0.996 -0.088) 1.994 9.383 ( 2.778 1.604 -0.528) 3.251 9.461 ( 0.220 0.127 0.419) 0.489 9.517 ( -1.597 -0.922 1.074) 2.134 9.546 ( 0.546 0.315 0.027) 0.631 9.803 ( -0.400 -0.231 1.118) 1.209 10.154 ( -0.156 -0.090 2.207) 2.214 10.320 ( -0.116 -0.067 0.026) 0.136 10.426 ( 0.194 0.112 3.403) 3.410 10.475 ( -0.877 -0.506 1.426) 1.750 10.615 ( 1.832 1.058 0.265) 2.132 10.815 ( 0.019 0.011 -0.897) 0.897 10.916 ( -0.490 -0.283 -2.517) 2.580 11.076 ( -0.352 -0.203 -0.032) 0.407 11.267 ( 0.175 0.101 -5.019) 5.023 13.791 ( -0.530 -0.306 0.651) 0.893 13.943 ( 2.184 1.261 2.076) 3.266 14.111 ( -2.252 -1.300 3.455) 4.324 14.180 ( 0.530 0.306 4.284) 4.328 14.431 ( -0.069 -0.040 3.313) 3.314 14.558 ( -0.013 -0.008 0.073) 0.074 16.897 ( -0.041 -0.024 -0.089) 0.101 16.927 ( 0.812 0.469 -1.615) 1.867 17.022 ( 0.871 0.503 0.173) 1.020 17.129 ( -0.933 -0.539 -0.174) 1.091 17.206 ( 2.067 1.193 2.750) 3.641 17.286 ( -3.196 -1.845 0.162) 3.695 17.494 ( -0.201 -0.116 0.065) 0.241 17.506 ( -0.016 -0.009 -0.016) 0.024 17.631 ( 0.466 0.269 -8.505) 8.522 17.934 ( 0.037 0.021 -0.047) 0.063 17.956 ( 2.774 1.601 -1.341) 3.472 17.985 ( -2.533 -1.462 -4.331) 5.226 ======================= Grid point 177 (42/54) ======================= q-point: (-0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 4.774 2.756 8.425) 10.068 1.377 ( 8.510 4.913 -1.132) 9.891 1.522 ( 3.894 2.248 -0.179) 4.500 1.695 ( 4.130 2.384 1.631) 5.040 1.752 ( 6.987 4.034 2.138) 8.347 1.841 ( 1.443 0.833 3.428) 3.811 1.884 ( 5.229 3.019 -0.848) 6.098 1.923 ( 2.138 1.234 6.137) 6.615 2.029 ( 2.723 1.572 4.331) 5.352 2.277 ( 0.268 0.155 0.660) 0.729 2.492 ( 0.773 0.447 -7.177) 7.232 2.787 ( 3.495 2.018 4.752) 6.235 2.920 ( 5.751 3.320 1.592) 6.829 2.978 ( -1.691 -0.976 -2.964) 3.549 3.048 ( 1.785 1.031 -3.556) 4.110 3.153 ( -6.107 -3.526 -6.612) 9.667 3.524 ( -4.407 -2.544 2.737) 5.778 3.674 ( -0.375 -0.216 3.487) 3.514 4.413 ( -0.900 -0.520 5.415) 5.514 4.464 ( -0.850 -0.491 -1.327) 1.650 4.687 ( -7.713 -4.453 1.546) 9.039 4.702 ( -2.153 -1.243 0.371) 2.514 4.794 ( 0.153 0.088 2.392) 2.399 4.884 ( -3.701 -2.137 -4.349) 6.097 4.919 ( -1.055 -0.609 -0.756) 1.434 5.167 ( 5.692 3.286 -3.457) 7.426 5.345 ( -1.800 -1.039 1.736) 2.708 5.476 ( 0.989 0.571 -0.963) 1.494 5.713 ( 0.814 0.470 -2.729) 2.887 5.889 ( -1.661 -0.959 1.300) 2.317 5.984 ( -1.538 -0.888 0.603) 1.875 6.015 ( 2.514 1.451 -1.930) 3.486 6.114 ( -1.367 -0.789 0.060) 1.580 6.186 ( 0.359 0.207 -3.095) 3.123 6.350 ( 0.196 0.113 -1.792) 1.806 6.537 ( -1.080 -0.623 -2.918) 3.173 6.641 ( -2.143 -1.237 -2.076) 3.230 6.710 ( -1.852 -1.069 -0.438) 2.183 6.796 ( 2.409 1.391 -0.688) 2.865 6.875 ( 1.449 0.836 -0.824) 1.865 6.925 ( -0.697 -0.402 -1.458) 1.666 7.055 ( -0.846 -0.488 -1.256) 1.591 7.279 ( 0.674 0.389 2.058) 2.200 7.380 ( -0.764 -0.441 1.535) 1.770 7.529 ( -0.370 -0.213 -1.648) 1.703 9.076 ( -0.351 -0.203 0.385) 0.560 9.082 ( -1.737 -1.003 1.200) 2.337 9.195 ( -2.384 -1.376 0.261) 2.765 9.253 ( -1.710 -0.987 -0.997) 2.212 9.436 ( -0.663 -0.383 0.507) 0.919 9.496 ( 3.037 1.753 1.705) 3.900 9.516 ( 1.482 0.856 0.344) 1.746 9.580 ( 1.978 1.142 -0.280) 2.301 9.797 ( 0.098 0.057 0.846) 0.853 10.160 ( 1.129 0.652 2.407) 2.737 10.319 ( 0.107 0.062 1.367) 1.373 10.388 ( -1.835 -1.059 1.929) 2.865 10.533 ( 3.747 2.164 2.794) 5.151 10.673 ( 2.519 1.454 -1.443) 3.247 10.798 ( -1.682 -0.971 -0.960) 2.166 10.883 ( -1.712 -0.988 -2.074) 2.865 11.064 ( -0.500 -0.288 0.002) 0.577 11.248 ( -1.721 -0.993 -4.957) 5.340 13.774 ( -0.752 -0.434 1.409) 1.655 13.930 ( -3.695 -2.133 0.079) 4.268 14.081 ( 0.785 0.453 5.712) 5.784 14.203 ( 0.940 0.543 2.901) 3.098 14.421 ( -0.649 -0.375 3.400) 3.481 14.530 ( -2.079 -1.201 0.175) 2.407 16.871 ( -1.329 -0.767 -0.321) 1.568 16.921 ( -0.640 -0.369 -0.344) 0.815 17.040 ( -3.641 -2.102 3.901) 5.735 17.111 ( 3.100 1.790 -2.070) 4.135 17.242 ( 0.024 0.014 -3.098) 3.099 17.315 ( 5.556 3.208 1.112) 6.512 17.485 ( -0.292 -0.168 -0.035) 0.338 17.520 ( 0.779 0.450 -0.228) 0.928 17.630 ( -0.549 -0.317 -7.769) 7.795 17.871 ( -3.598 -2.077 1.802) 4.529 17.941 ( -0.190 -0.110 -0.328) 0.395 18.094 ( 5.827 3.364 -5.441) 8.653 ======================= Grid point 178 (43/54) ======================= q-point: (-0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 10.414 6.012 14.345) 18.719 1.514 ( 3.704 2.139 5.916) 7.300 1.632 ( 3.914 2.260 1.345) 4.715 1.798 ( -0.117 -0.068 0.612) 0.627 1.816 ( 1.295 0.748 3.473) 3.781 1.912 ( 5.880 3.395 3.779) 7.771 2.010 ( 3.060 1.767 3.693) 5.111 2.059 ( 6.046 3.491 0.980) 7.050 2.113 ( 3.094 1.786 5.961) 6.950 2.335 ( 3.631 2.096 -6.343) 7.603 2.519 ( 1.681 0.971 -11.143) 11.311 2.823 ( -7.755 -4.477 -4.537) 10.039 2.918 ( 4.706 2.717 3.452) 6.438 3.034 ( 3.386 1.955 4.198) 5.737 3.081 ( 1.227 0.708 -1.873) 2.349 3.132 ( 3.302 1.906 -5.201) 6.449 3.329 ( -8.886 -5.130 2.537) 10.570 3.727 ( 2.765 1.596 5.198) 6.100 4.332 ( -5.396 -3.116 5.369) 8.225 4.458 ( 0.807 0.466 2.148) 2.342 4.545 ( -3.255 -1.879 -5.441) 6.613 4.651 ( -1.484 -0.857 0.533) 1.795 4.742 ( -3.681 -2.125 -2.580) 4.972 4.773 ( -4.305 -2.486 -3.122) 5.870 4.852 ( -4.260 -2.460 -1.530) 5.152 5.353 ( 7.260 4.192 -4.153) 9.355 5.376 ( 5.347 3.087 4.097) 7.410 5.497 ( 0.509 0.294 0.494) 0.767 5.657 ( -5.526 -3.191 3.480) 7.268 5.851 ( -0.135 -0.078 -5.223) 5.225 5.963 ( 0.799 0.461 2.354) 2.528 6.062 ( -0.194 -0.112 1.796) 1.810 6.119 ( 1.177 0.680 -2.145) 2.540 6.169 ( -1.558 -0.900 -3.444) 3.885 6.325 ( -2.708 -1.563 -5.941) 6.713 6.510 ( -0.599 -0.346 -2.561) 2.653 6.593 ( -0.922 -0.532 -0.733) 1.292 6.644 ( -3.154 -1.821 -0.633) 3.696 6.827 ( -0.486 -0.281 -0.632) 0.846 6.892 ( -0.147 -0.085 -0.157) 0.231 6.929 ( 1.684 0.972 -1.921) 2.734 7.011 ( -2.299 -1.327 -1.767) 3.188 7.299 ( 0.409 0.236 7.350) 7.365 7.416 ( 3.278 1.893 -2.533) 4.554 7.528 ( 0.135 0.078 -2.374) 2.379 9.034 ( -1.574 -0.908 0.587) 1.910 9.060 ( -1.247 -0.720 -0.259) 1.463 9.146 ( -1.232 -0.711 1.965) 2.426 9.222 ( -0.788 -0.455 -1.186) 1.495 9.414 ( -0.869 -0.502 0.946) 1.379 9.535 ( 0.876 0.506 1.127) 1.514 9.563 ( 1.309 0.756 1.724) 2.292 9.629 ( 1.712 0.988 -0.264) 1.994 9.804 ( 0.299 0.172 -0.569) 0.665 10.231 ( 4.335 2.503 2.255) 5.490 10.322 ( 0.288 0.166 2.891) 2.910 10.364 ( 0.195 0.112 2.087) 2.100 10.576 ( -2.844 -1.642 1.481) 3.602 10.715 ( 1.909 1.102 -1.006) 2.423 10.777 ( 1.194 0.689 -0.279) 1.407 10.846 ( -1.389 -0.802 -2.331) 2.830 11.057 ( -0.136 -0.078 -0.418) 0.447 11.186 ( -3.030 -1.749 -4.629) 5.802 13.758 ( -0.554 -0.320 2.314) 2.401 13.826 ( -3.598 -2.077 1.154) 4.312 14.110 ( 1.032 0.596 5.129) 5.266 14.220 ( 0.456 0.263 1.070) 1.192 14.403 ( -0.767 -0.443 3.447) 3.559 14.475 ( -1.996 -1.152 0.465) 2.351 16.860 ( 0.474 0.274 0.771) 0.945 16.900 ( -0.937 -0.541 1.033) 1.496 16.943 ( -3.302 -1.906 3.515) 5.186 17.185 ( 2.422 1.398 -3.505) 4.484 17.268 ( 1.262 0.729 -5.886) 6.063 17.431 ( 3.199 1.847 -0.353) 3.711 17.478 ( -0.308 -0.178 -0.060) 0.361 17.548 ( 1.660 0.959 -2.016) 2.782 17.609 ( -0.981 -0.567 -6.128) 6.232 17.793 ( -2.619 -1.512 6.657) 7.312 17.938 ( -0.085 -0.049 -0.347) 0.360 18.225 ( 4.346 2.509 -6.465) 8.184 ======================= Grid point 180 (44/54) ======================= q-point: ( 0.17 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( -5.839 -6.205 8.497) 12.033 1.439 ( -6.474 -7.604 1.778) 10.144 1.505 ( -4.567 -2.672 7.404) 9.100 1.739 ( -2.571 -5.806 -2.263) 6.741 1.778 ( 0.429 -2.374 -0.208) 2.422 1.849 ( -0.628 -3.707 2.601) 4.571 1.906 ( -2.596 -4.945 3.283) 6.478 2.007 ( 0.029 -8.137 4.504) 9.300 2.155 ( 3.441 -3.152 1.614) 4.938 2.273 ( -2.253 -2.997 -1.918) 4.211 2.392 ( -6.958 -1.899 -6.680) 9.831 2.801 ( -3.717 -4.820 4.658) 7.664 2.940 ( -4.702 -3.832 2.736) 6.655 2.967 ( 3.054 2.514 -2.521) 4.691 3.055 ( 0.380 2.113 -2.872) 3.586 3.131 ( 1.195 2.905 -6.102) 6.863 3.506 ( 5.344 9.777 3.031) 11.547 3.698 ( 0.594 -4.812 2.048) 5.263 4.362 ( -1.203 3.225 4.640) 5.777 4.477 ( 1.715 1.252 -0.329) 2.148 4.626 ( 0.920 5.240 -1.218) 5.458 4.685 ( 2.749 2.007 1.032) 3.557 4.801 ( -0.702 2.004 -0.980) 2.339 4.836 ( 3.721 3.058 1.275) 4.982 4.951 ( 3.764 4.070 -1.736) 5.809 5.212 ( -3.918 -6.070 -6.699) 9.853 5.360 ( 1.873 -3.309 3.661) 5.278 5.486 ( 0.757 0.220 0.065) 0.791 5.673 ( -3.661 1.863 -2.081) 4.605 5.883 ( 1.643 2.240 -0.081) 2.779 5.967 ( 0.395 1.593 0.874) 1.859 6.032 ( -2.346 -1.101 -0.220) 2.601 6.097 ( 0.767 -2.254 -2.453) 3.419 6.220 ( 2.193 0.932 -1.708) 2.932 6.346 ( -0.420 -0.599 -2.586) 2.687 6.525 ( 0.107 2.806 -2.615) 3.837 6.605 ( 0.683 1.521 -1.454) 2.212 6.711 ( 2.009 3.453 -0.586) 4.038 6.791 ( -2.782 -2.473 -0.008) 3.722 6.885 ( -0.394 -1.489 -0.997) 1.835 6.918 ( -0.042 -0.052 -1.380) 1.382 7.033 ( -0.497 1.428 -0.977) 1.800 7.306 ( 1.942 0.563 4.567) 4.994 7.384 ( -0.398 -1.655 -1.768) 2.455 7.539 ( 1.007 0.291 -2.023) 2.278 9.054 ( 0.061 1.834 0.824) 2.012 9.098 ( 2.095 1.197 0.495) 2.463 9.170 ( 0.606 1.952 0.668) 2.150 9.241 ( 0.791 1.526 -1.146) 2.066 9.429 ( 0.248 0.735 0.768) 1.092 9.496 ( -2.582 -1.812 2.176) 3.832 9.540 ( -0.099 -2.021 0.018) 2.023 9.595 ( -1.232 -2.463 -0.151) 2.758 9.803 ( 0.262 -0.332 0.287) 0.511 10.173 ( -0.899 -1.980 2.295) 3.161 10.327 ( 0.216 0.782 2.820) 2.934 10.379 ( 1.138 -0.094 0.665) 1.321 10.561 ( -1.536 -3.432 3.611) 5.214 10.650 ( -3.706 0.636 -1.125) 3.925 10.784 ( 0.666 -1.298 -1.366) 1.998 10.891 ( 2.046 2.853 -2.489) 4.304 11.071 ( 0.911 0.229 0.063) 0.942 11.228 ( 0.861 2.220 -4.951) 5.494 13.783 ( 1.466 0.610 1.425) 2.133 13.874 ( 0.058 4.510 1.442) 4.736 14.101 ( 0.602 -1.726 5.005) 5.329 14.213 ( -0.224 -0.277 2.115) 2.144 14.421 ( 0.702 1.002 3.406) 3.619 14.513 ( 1.182 2.097 0.184) 2.414 16.864 ( 0.629 0.970 -0.397) 1.223 16.906 ( -0.437 1.523 0.606) 1.696 17.009 ( 1.762 3.630 4.214) 5.834 17.137 ( -1.445 -3.077 -2.072) 3.981 17.236 ( -1.365 -2.129 -4.157) 4.866 17.365 ( -1.410 -5.483 -0.234) 5.667 17.482 ( 0.152 0.369 -0.040) 0.401 17.531 ( -0.143 -1.385 -0.578) 1.507 17.637 ( 0.954 2.786 -7.482) 8.041 17.835 ( 1.029 2.852 3.460) 4.601 17.940 ( 0.003 0.100 -0.247) 0.267 18.132 ( -3.201 -5.936 -5.833) 8.916 ======================= Grid point 181 (45/54) ======================= q-point: ( 0.33 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( -0.687 4.856 0.865) 4.980 1.222 ( -4.578 -3.181 0.881) 5.644 1.457 ( 1.305 -0.882 4.348) 4.625 1.654 ( -1.204 -4.280 -0.028) 4.446 1.731 ( -8.260 -4.379 -0.777) 9.381 1.785 ( -0.817 -2.754 1.619) 3.297 1.818 ( 0.350 -3.318 3.204) 4.626 1.890 ( -3.243 -3.399 0.933) 4.790 2.062 ( 2.759 -7.802 0.944) 8.329 2.258 ( -2.424 1.400 0.981) 2.966 2.383 ( 4.493 -1.769 1.205) 4.977 2.703 ( -0.881 -2.931 4.349) 5.318 2.841 ( -2.771 -0.639 1.947) 3.446 2.998 ( 0.455 0.237 -4.876) 4.903 3.064 ( -0.858 -0.637 -1.549) 1.881 3.259 ( 2.400 9.786 -5.071) 11.280 3.591 ( -2.899 -1.740 -0.238) 3.389 3.703 ( 3.205 1.561 2.101) 4.138 4.392 ( 1.190 1.414 2.094) 2.793 4.509 ( -0.402 1.669 -1.123) 2.051 4.652 ( 1.630 -0.474 2.686) 3.178 4.742 ( 1.227 -2.926 2.918) 4.310 4.842 ( 1.089 5.034 1.634) 5.404 4.905 ( 0.200 2.474 1.023) 2.684 5.025 ( 0.194 2.590 1.985) 3.269 5.123 ( -2.258 -0.620 -6.283) 6.705 5.328 ( 1.572 -6.568 -1.991) 7.041 5.539 ( 0.860 -0.474 0.769) 1.247 5.625 ( -1.402 3.865 -4.334) 5.974 5.922 ( -0.109 1.493 1.326) 2.000 5.973 ( -1.148 1.692 -1.188) 2.364 6.004 ( 0.184 -0.652 0.039) 0.679 6.105 ( 2.198 -1.926 -2.282) 3.708 6.241 ( -1.151 0.492 -1.553) 1.994 6.311 ( -0.057 -2.176 -0.773) 2.310 6.576 ( 1.031 3.847 -1.597) 4.291 6.639 ( 0.392 0.249 -1.524) 1.593 6.703 ( -1.425 -1.598 -0.184) 2.149 6.782 ( 1.212 1.952 -0.367) 2.327 6.859 ( -0.177 -2.403 -1.744) 2.974 6.899 ( -0.209 -1.850 -0.845) 2.045 7.039 ( 0.161 0.849 -0.635) 1.072 7.351 ( -2.032 0.039 -3.230) 3.816 7.370 ( 2.190 1.687 4.453) 5.241 7.555 ( 0.074 -0.009 -1.424) 1.426 9.074 ( 0.100 1.527 1.555) 2.182 9.136 ( -0.101 1.487 0.534) 1.584 9.202 ( 1.551 0.035 -0.291) 1.579 9.292 ( 2.525 1.514 -0.658) 3.017 9.393 ( -2.756 -1.575 0.129) 3.177 9.466 ( -0.128 1.013 0.745) 1.264 9.518 ( 0.104 -2.179 0.187) 2.189 9.541 ( -1.310 -1.887 0.316) 2.318 9.804 ( 0.042 -0.254 1.086) 1.116 10.161 ( -0.116 0.358 1.984) 2.019 10.337 ( -0.569 1.401 1.375) 2.044 10.404 ( 1.863 -0.026 1.713) 2.531 10.479 ( -2.112 -3.738 1.953) 4.717 10.623 ( -0.852 1.706 0.884) 2.102 10.776 ( 1.021 -2.495 -1.738) 3.208 10.945 ( 0.110 2.565 -2.316) 3.458 11.083 ( -0.046 0.318 0.501) 0.595 11.256 ( 0.713 0.232 -5.329) 5.381 13.806 ( -0.099 0.833 0.270) 0.881 13.926 ( 1.342 2.897 2.822) 4.261 14.085 ( 0.403 -3.422 3.043) 4.597 14.210 ( -0.757 1.325 4.466) 4.720 14.440 ( -0.019 1.117 3.375) 3.555 14.548 ( 0.940 0.262 -0.041) 0.977 16.911 ( 0.692 2.353 -0.628) 2.532 16.922 ( 1.144 2.589 -1.035) 3.014 17.025 ( -1.887 -1.001 1.175) 2.438 17.108 ( 1.180 -2.024 -0.431) 2.382 17.191 ( -0.396 -0.976 0.293) 1.093 17.285 ( -1.149 -4.727 0.703) 4.915 17.492 ( 0.387 0.379 0.010) 0.542 17.512 ( -0.632 -0.524 0.098) 0.827 17.688 ( -1.110 5.664 -7.820) 9.719 17.893 ( 3.485 0.830 -1.003) 3.720 17.940 ( -0.060 -0.091 -0.142) 0.179 18.007 ( -3.332 -5.195 -4.254) 7.496 ======================= Grid point 182 (46/54) ======================= q-point: (-0.50 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( -1.318 1.759 2.333) 3.206 1.254 ( 6.464 0.799 -2.907) 7.133 1.474 ( 1.753 -2.977 4.310) 5.524 1.625 ( 3.609 1.359 0.905) 3.961 1.691 ( 3.610 6.322 1.280) 7.392 1.782 ( 3.109 -0.648 0.973) 3.322 1.819 ( 3.715 -1.512 2.658) 4.812 1.861 ( 1.131 -0.252 2.111) 2.408 2.090 ( 5.284 -3.799 1.120) 6.604 2.239 ( -1.155 2.263 1.603) 3.004 2.394 ( 1.491 -4.993 0.286) 5.218 2.724 ( 4.261 -1.674 4.184) 6.202 2.846 ( 3.179 1.324 0.610) 3.497 2.995 ( -1.296 0.097 -3.663) 3.886 3.053 ( 0.178 1.176 -2.181) 2.484 3.282 ( -8.129 1.540 -5.782) 10.094 3.576 ( 2.976 2.440 -0.022) 3.848 3.694 ( -4.753 -1.522 2.881) 5.762 4.403 ( -0.352 -1.030 3.000) 3.191 4.497 ( -1.942 1.486 -1.591) 2.917 4.688 ( 0.859 -2.315 1.368) 2.823 4.739 ( 3.677 -3.671 3.292) 6.151 4.839 ( -6.544 2.595 3.149) 7.712 4.879 ( -2.950 0.992 0.643) 3.179 5.032 ( -3.769 2.405 -1.539) 4.728 5.115 ( 2.292 1.540 -2.753) 3.899 5.317 ( 3.107 -3.908 -2.301) 5.497 5.501 ( -2.612 1.414 -0.018) 2.970 5.678 ( 1.879 -0.225 -3.855) 4.294 5.915 ( -1.090 0.902 0.676) 1.568 5.990 ( 0.696 -0.056 0.078) 0.703 6.009 ( -0.092 1.382 -0.007) 1.385 6.095 ( -0.344 -3.379 -2.313) 4.109 6.221 ( -1.205 2.233 -1.889) 3.164 6.321 ( 2.293 -1.206 -0.963) 2.764 6.577 ( -3.021 0.800 -1.660) 3.538 6.643 ( -0.350 -0.719 -1.635) 1.820 6.714 ( 2.900 0.289 -0.545) 2.965 6.788 ( -2.508 -0.111 -0.718) 2.611 6.844 ( 1.926 -0.578 -1.001) 2.246 6.906 ( 2.030 -1.141 -1.308) 2.671 7.049 ( 0.301 -0.421 -0.857) 1.001 7.318 ( -2.477 2.309 -1.034) 3.541 7.391 ( -0.680 -0.688 2.902) 3.059 7.545 ( -0.759 0.402 -1.234) 1.504 9.082 ( -0.587 0.257 1.787) 1.899 9.124 ( -2.260 1.240 0.163) 2.583 9.209 ( -0.506 -1.475 -0.234) 1.577 9.283 ( -2.359 -0.635 -0.396) 2.474 9.413 ( 3.330 0.153 -0.496) 3.370 9.472 ( -0.085 0.790 0.653) 1.028 9.498 ( 0.704 -0.409 0.821) 1.157 9.545 ( 2.315 -0.222 0.035) 2.326 9.800 ( -0.183 0.067 1.285) 1.300 10.159 ( -0.418 0.370 2.001) 2.077 10.336 ( -0.961 1.288 1.616) 2.279 10.402 ( -1.284 -1.688 1.203) 2.439 10.475 ( 3.898 0.371 2.430) 4.608 10.642 ( 1.108 0.620 0.273) 1.299 10.772 ( 1.228 -2.161 -1.751) 3.040 10.942 ( -2.621 1.420 -2.072) 3.631 11.079 ( -0.677 0.398 0.528) 0.946 11.258 ( -0.341 -0.601 -5.350) 5.395 13.799 ( -1.333 0.790 0.606) 1.663 13.953 ( -1.229 -0.981 1.660) 2.286 14.064 ( 1.290 -0.916 3.655) 3.983 14.210 ( -0.656 1.192 4.678) 4.872 14.440 ( -1.037 0.613 3.409) 3.615 14.547 ( -0.698 -0.674 -0.034) 0.971 16.904 ( -2.550 0.488 -0.783) 2.712 16.937 ( -1.698 -0.071 -0.607) 1.805 17.049 ( 3.529 2.070 -0.100) 4.092 17.081 ( -0.460 -2.934 -0.239) 2.979 17.218 ( 1.243 -2.309 0.359) 2.647 17.250 ( 3.087 1.452 1.520) 3.735 17.491 ( -0.518 -0.061 0.073) 0.527 17.512 ( 0.562 0.311 0.027) 0.643 17.689 ( -3.987 3.503 -7.881) 9.501 17.903 ( -2.274 -3.073 -0.624) 3.874 17.942 ( 0.013 -0.357 -0.529) 0.638 17.998 ( 6.356 1.015 -4.269) 7.724 ======================= Grid point 187 (47/54) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( 0.000 -0.000 -1.016) 1.016 1.217 ( -0.000 -0.000 -4.001) 4.001 1.446 ( -0.000 -0.000 4.868) 4.868 1.597 ( -0.000 -0.000 5.664) 5.664 1.747 ( -0.000 0.000 -1.029) 1.029 1.747 ( 0.000 -0.000 1.838) 1.838 1.776 ( 0.000 -0.000 1.233) 1.233 1.809 ( 0.000 -0.000 0.429) 0.429 1.908 ( -0.000 -0.000 -3.055) 3.055 2.324 ( 0.000 -0.000 4.654) 4.654 2.352 ( -0.000 0.000 3.834) 3.834 2.660 ( -0.000 -0.000 2.743) 2.743 2.825 ( -0.000 -0.000 1.547) 1.547 3.021 ( -0.000 -0.000 -4.294) 4.294 3.046 ( 0.000 -0.000 -1.596) 1.596 3.457 ( -0.000 0.000 -3.340) 3.340 3.460 ( 0.000 -0.000 -4.417) 4.417 3.753 ( -0.000 -0.000 3.813) 3.813 4.408 ( -0.000 -0.000 -1.099) 1.099 4.554 ( 0.000 -0.000 -1.431) 1.431 4.617 ( -0.000 -0.000 5.031) 5.031 4.686 ( -0.000 -0.000 2.743) 2.743 4.915 ( -0.000 -0.000 2.421) 2.421 4.949 ( 0.000 -0.000 1.839) 1.839 5.076 ( -0.000 -0.000 2.537) 2.537 5.113 ( -0.000 -0.000 -0.695) 0.695 5.229 ( -0.000 -0.000 -6.868) 6.868 5.532 ( -0.000 -0.000 0.321) 0.321 5.672 ( -0.000 -0.000 -4.384) 4.384 5.932 ( -0.000 -0.000 -0.768) 0.768 5.974 ( 0.000 -0.000 0.380) 0.380 6.048 ( 0.000 0.000 -1.821) 1.821 6.055 ( -0.000 -0.000 -0.484) 0.484 6.263 ( -0.000 0.000 -0.999) 0.999 6.268 ( 0.000 -0.000 -1.205) 1.205 6.617 ( 0.000 -0.000 -0.720) 0.720 6.662 ( 0.000 -0.000 -1.966) 1.966 6.668 ( -0.000 -0.000 0.274) 0.274 6.814 ( -0.000 0.000 -2.091) 2.091 6.837 ( -0.000 -0.000 -0.625) 0.625 6.851 ( 0.000 -0.000 -1.041) 1.041 7.046 ( -0.000 -0.000 -1.254) 1.254 7.361 ( -0.000 -0.000 -4.654) 4.654 7.393 ( 0.000 -0.000 6.311) 6.311 7.552 ( -0.000 -0.000 -0.863) 0.863 9.092 ( -0.000 -0.000 2.398) 2.398 9.177 ( 0.000 -0.000 -1.283) 1.283 9.184 ( -0.000 0.000 0.728) 0.728 9.304 ( -0.000 -0.000 0.691) 0.691 9.377 ( -0.000 -0.000 -2.500) 2.500 9.481 ( -0.000 -0.000 1.051) 1.051 9.499 ( -0.000 0.000 0.475) 0.475 9.505 ( -0.000 -0.000 0.146) 0.146 9.801 ( -0.000 -0.000 1.501) 1.501 10.169 ( -0.000 -0.000 1.616) 1.616 10.364 ( -0.000 0.000 3.578) 3.578 10.408 ( -0.000 -0.000 1.977) 1.977 10.421 ( -0.000 -0.000 -0.691) 0.691 10.643 ( -0.000 -0.000 1.753) 1.753 10.743 ( -0.000 -0.000 -2.675) 2.675 10.977 ( -0.000 -0.000 -2.086) 2.086 11.088 ( -0.000 -0.000 1.215) 1.215 11.256 ( -0.000 -0.000 -5.811) 5.811 13.819 ( -0.000 -0.000 -0.170) 0.170 13.969 ( -0.000 -0.000 4.119) 4.119 14.032 ( 0.000 -0.000 1.359) 1.359 14.227 ( -0.000 -0.000 5.669) 5.669 14.457 ( -0.000 -0.000 3.577) 3.577 14.547 ( -0.000 -0.000 -0.303) 0.303 16.936 ( -0.000 -0.000 -0.114) 0.114 17.010 ( -0.000 0.000 -0.567) 0.567 17.011 ( 0.000 -0.000 0.670) 0.670 17.015 ( -0.000 0.000 -4.905) 4.905 17.197 ( 0.000 -0.000 3.908) 3.908 17.227 ( -0.000 -0.000 0.990) 0.990 17.498 ( -0.000 -0.000 0.265) 0.265 17.507 ( -0.000 -0.000 0.056) 0.056 17.809 ( 0.000 -0.000 -5.739) 5.739 17.845 ( -0.000 0.000 -7.789) 7.789 17.934 ( 0.000 0.000 0.408) 0.408 17.953 ( -0.000 -0.000 -0.454) 0.454 ======================= Grid point 215 (48/54) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( 0.000 0.000 -4.761) 4.761 1.671 ( 0.000 0.000 4.761) 4.761 1.769 ( 0.000 0.000 -0.368) 0.368 1.769 ( 0.000 0.000 0.368) 0.368 1.876 ( 0.000 -0.000 0.000) 0.000 1.974 ( 0.000 0.000 0.000) 0.000 2.147 ( 0.000 0.000 0.000) 0.000 2.200 ( 0.000 0.000 -6.120) 6.120 2.200 ( 0.000 0.000 6.120) 6.120 2.324 ( 0.000 0.000 -11.737) 11.737 2.324 ( 0.000 0.000 11.737) 11.737 2.603 ( -0.000 0.000 0.000) 0.000 3.069 ( 0.000 0.000 -1.788) 1.788 3.069 ( 0.000 0.000 1.788) 1.788 3.161 ( 0.000 0.000 -0.190) 0.190 3.161 ( 0.000 0.000 0.190) 0.190 3.175 ( 0.000 0.000 0.000) 0.000 3.816 ( 0.000 0.000 0.000) 0.000 4.370 ( 0.000 0.000 -7.232) 7.232 4.370 ( 0.000 0.000 7.232) 7.232 4.564 ( 0.000 0.000 0.000) 0.000 4.603 ( 0.000 0.000 -0.201) 0.201 4.603 ( 0.000 0.000 0.201) 0.201 4.733 ( 0.000 0.000 -1.467) 1.467 4.733 ( 0.000 0.000 1.467) 1.467 5.434 ( 0.000 0.000 0.000) 0.000 5.509 ( 0.000 0.000 -0.631) 0.631 5.509 ( 0.000 0.000 0.631) 0.631 5.659 ( 0.000 -0.000 -0.000) 0.000 5.762 ( 0.000 0.000 0.000) 0.000 6.048 ( 0.000 0.000 0.000) 0.000 6.076 ( 0.000 0.000 -3.169) 3.169 6.076 ( 0.000 0.000 3.169) 3.169 6.130 ( 0.000 0.000 -5.282) 5.282 6.130 ( 0.000 0.000 5.282) 5.282 6.505 ( 0.000 0.000 0.000) 0.000 6.586 ( 0.000 0.000 -0.273) 0.273 6.586 ( 0.000 0.000 0.273) 0.273 6.799 ( 0.000 0.000 0.000) 0.000 6.917 ( 0.000 0.000 -1.582) 1.582 6.917 ( 0.000 0.000 1.582) 1.582 6.955 ( -0.000 0.000 0.000) 0.000 7.436 ( 0.000 -0.000 0.000) 0.000 7.444 ( 0.000 0.000 -6.134) 6.134 7.444 ( 0.000 0.000 6.134) 6.134 9.026 ( 0.000 0.000 -0.737) 0.737 9.026 ( 0.000 0.000 0.737) 0.737 9.181 ( 0.000 0.000 -2.165) 2.165 9.181 ( 0.000 0.000 2.165) 2.165 9.414 ( 0.000 0.000 0.000) 0.000 9.545 ( -0.000 0.000 0.000) 0.000 9.629 ( 0.000 0.000 -2.028) 2.028 9.629 ( 0.000 0.000 2.028) 2.028 9.795 ( -0.000 0.000 0.000) 0.000 10.309 ( 0.000 0.000 0.000) 0.000 10.405 ( 0.000 0.000 -1.933) 1.933 10.405 ( 0.000 0.000 1.933) 1.933 10.467 ( 0.000 0.000 0.000) 0.000 10.774 ( 0.000 0.000 0.000) 0.000 10.795 ( 0.000 0.000 -0.155) 0.155 10.795 ( 0.000 0.000 0.155) 0.155 11.068 ( 0.000 0.000 -2.485) 2.485 11.068 ( 0.000 0.000 2.485) 2.485 13.788 ( 0.000 0.000 -1.063) 1.063 13.788 ( 0.000 0.000 1.063) 1.063 14.201 ( 0.000 0.000 -2.907) 2.907 14.201 ( 0.000 0.000 2.907) 2.907 14.441 ( 0.000 0.000 -1.573) 1.573 14.441 ( 0.000 0.000 1.573) 1.573 16.904 ( 0.000 0.000 -0.436) 0.436 16.904 ( 0.000 0.000 0.436) 0.436 16.921 ( 0.000 0.000 0.000) 0.000 17.185 ( 0.000 0.000 -1.918) 1.918 17.185 ( 0.000 0.000 1.918) 1.918 17.466 ( 0.000 0.000 0.000) 0.000 17.475 ( 0.000 0.000 0.000) 0.000 17.536 ( 0.000 0.000 -0.575) 0.575 17.536 ( 0.000 0.000 0.575) 0.575 17.906 ( 0.000 -0.000 -0.000) 0.000 17.907 ( 0.000 0.000 0.000) 0.000 18.191 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 217 (49/54) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( -13.707 -7.914 2.448) 16.016 1.609 ( -4.745 -2.740 1.001) 5.570 1.656 ( -5.123 -2.958 -6.463) 8.761 1.741 ( -2.408 -1.390 4.935) 5.665 1.854 ( -1.507 -0.870 0.230) 1.755 1.955 ( -7.774 -4.488 -0.101) 8.977 2.036 ( -0.667 -0.385 1.778) 1.937 2.153 ( -3.172 -1.831 -8.604) 9.351 2.217 ( -5.175 -2.988 -2.897) 6.640 2.259 ( -1.754 -1.013 2.697) 3.373 2.320 ( 1.288 0.744 4.986) 5.203 2.777 ( 10.656 6.152 -0.126) 12.305 2.985 ( -4.627 -2.671 -2.386) 5.851 3.011 ( -4.272 -2.467 3.200) 5.880 3.072 ( -5.518 -3.186 1.949) 6.663 3.094 ( -2.010 -1.160 -1.986) 3.054 3.360 ( 9.103 5.256 -0.215) 10.514 3.790 ( -2.421 -1.398 -0.990) 2.966 4.381 ( 0.514 0.297 3.494) 3.544 4.468 ( 7.556 4.362 -2.810) 9.166 4.495 ( -0.808 -0.467 0.478) 1.049 4.665 ( 3.668 2.118 1.976) 4.674 4.683 ( 3.048 1.760 -1.870) 3.986 4.779 ( 3.207 1.852 -0.654) 3.760 4.845 ( 7.471 4.314 -0.154) 8.628 5.278 ( -9.826 -5.673 0.166) 11.347 5.458 ( -2.015 -1.163 -1.852) 2.973 5.493 ( -1.407 -0.812 0.610) 1.735 5.701 ( -3.656 -2.111 3.258) 5.333 5.773 ( 6.843 3.951 -1.843) 8.113 6.003 ( -1.588 -0.917 -1.155) 2.167 6.043 ( -2.685 -1.550 2.158) 3.777 6.110 ( 0.849 0.490 -0.210) 1.003 6.161 ( 1.821 1.051 -1.575) 2.627 6.248 ( 6.197 3.578 0.443) 7.169 6.484 ( -0.396 -0.228 0.208) 0.502 6.581 ( 0.131 0.075 0.323) 0.356 6.642 ( 3.250 1.876 -0.247) 3.761 6.817 ( 0.532 0.307 0.252) 0.663 6.897 ( -1.102 -0.636 0.445) 1.348 6.903 ( -0.622 -0.359 -0.491) 0.870 6.993 ( 2.128 1.229 0.141) 2.462 7.374 ( -3.793 -2.190 0.101) 4.381 7.436 ( -0.400 -0.231 -0.636) 0.786 7.460 ( 0.942 0.544 0.042) 1.088 9.039 ( 0.972 0.561 0.404) 1.192 9.058 ( 2.293 1.324 -0.430) 2.682 9.182 ( 0.163 0.094 0.122) 0.224 9.194 ( 1.108 0.640 -0.017) 1.280 9.424 ( 0.724 0.418 0.009) 0.836 9.541 ( -0.516 -0.298 0.136) 0.611 9.596 ( -2.582 -1.491 0.390) 3.007 9.616 ( -1.100 -0.635 -0.469) 1.354 9.799 ( 0.286 0.165 -0.071) 0.338 10.253 ( -4.101 -2.368 -0.027) 4.735 10.346 ( -0.559 -0.323 0.330) 0.725 10.397 ( -0.203 -0.117 -0.982) 1.010 10.579 ( 3.791 2.189 0.835) 4.457 10.701 ( -4.645 -2.682 0.685) 5.407 10.790 ( -0.107 -0.062 -1.505) 1.510 10.811 ( 1.430 0.826 0.842) 1.854 11.075 ( 0.458 0.265 -0.706) 0.882 11.120 ( 3.063 1.768 0.557) 3.580 13.790 ( 0.187 0.108 -0.634) 0.670 13.827 ( 3.010 1.738 0.848) 3.578 14.190 ( -0.852 -0.492 -1.298) 1.629 14.207 ( 0.456 0.263 1.054) 1.178 14.448 ( 0.514 0.297 -0.078) 0.599 14.469 ( 2.101 1.213 0.062) 2.427 16.870 ( -1.195 -0.690 -0.170) 1.390 16.906 ( 0.104 0.060 0.717) 0.727 16.985 ( 3.928 2.268 -0.322) 4.547 17.166 ( -1.825 -1.054 0.743) 2.235 17.184 ( -0.022 -0.012 -0.810) 0.810 17.426 ( -3.002 -1.733 -0.325) 3.481 17.477 ( 0.225 0.130 0.020) 0.261 17.533 ( -0.277 -0.160 -0.825) 0.885 17.537 ( 0.128 0.074 0.921) 0.933 17.911 ( 0.317 0.183 3.596) 3.614 17.912 ( 0.435 0.251 -3.469) 3.505 18.140 ( -3.925 -2.266 -0.042) 4.533 ======================= Grid point 219 (50/54) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( -8.016 -4.628 3.549) 9.912 1.396 ( -13.454 -7.768 0.424) 15.541 1.489 ( -3.341 -1.929 -0.647) 3.912 1.681 ( -2.067 -1.193 1.363) 2.749 1.786 ( -3.142 -1.814 -1.493) 3.923 1.878 ( -2.224 -1.284 0.449) 2.608 1.915 ( -10.843 -6.260 -3.608) 13.030 2.008 ( -1.358 -0.784 0.008) 1.568 2.126 ( -2.010 -1.160 -5.017) 5.528 2.255 ( 0.518 0.299 2.381) 2.455 2.384 ( 3.190 1.842 2.386) 4.389 2.875 ( -2.792 -1.612 2.207) 3.907 2.896 ( -3.951 -2.281 -2.663) 5.283 2.925 ( -5.288 -3.053 2.122) 6.464 3.051 ( 2.307 1.332 -2.015) 3.341 3.057 ( 5.289 3.054 2.165) 6.480 3.554 ( 4.443 2.565 -0.228) 5.136 3.723 ( -1.307 -0.755 -1.621) 2.215 4.407 ( 1.842 1.064 2.657) 3.404 4.484 ( -0.247 -0.142 -0.892) 0.937 4.680 ( 5.438 3.139 1.588) 6.477 4.754 ( 6.244 3.605 -1.504) 7.365 4.774 ( 3.033 1.751 1.712) 3.898 4.861 ( 2.897 1.672 0.123) 3.347 4.973 ( 0.201 0.116 -6.691) 6.695 5.078 ( -3.584 -2.069 3.976) 5.739 5.431 ( -2.595 -1.498 -4.876) 5.723 5.451 ( -0.044 -0.026 0.436) 0.439 5.628 ( -1.395 -0.805 4.786) 5.050 5.928 ( 3.931 2.270 -0.365) 4.554 5.960 ( -2.060 -1.190 0.981) 2.573 5.994 ( -0.011 -0.006 0.191) 0.191 6.106 ( -0.642 -0.371 0.333) 0.813 6.192 ( 0.572 0.330 -2.605) 2.687 6.330 ( 0.573 0.331 0.325) 0.737 6.501 ( 1.704 0.984 0.747) 2.105 6.617 ( 1.964 1.134 0.227) 2.280 6.706 ( 1.398 0.807 0.139) 1.621 6.782 ( -2.013 -1.162 0.589) 2.398 6.872 ( -1.116 -0.644 -0.504) 1.383 6.909 ( 0.346 0.200 0.202) 0.447 7.033 ( 1.178 0.680 1.153) 1.783 7.295 ( -2.428 -1.402 -2.036) 3.465 7.445 ( 1.404 0.811 1.776) 2.404 7.485 ( 0.870 0.502 -1.785) 2.048 9.067 ( 1.170 0.676 0.872) 1.608 9.111 ( 1.302 0.752 -1.204) 1.927 9.200 ( 1.524 0.880 0.398) 1.804 9.237 ( 2.562 1.479 -0.034) 2.959 9.440 ( -0.110 -0.063 0.262) 0.291 9.490 ( -3.594 -2.075 1.307) 4.351 9.542 ( -1.087 -0.627 -1.073) 1.651 9.576 ( -1.959 -1.131 -0.094) 2.264 9.808 ( 0.402 0.232 -0.277) 0.541 10.186 ( -1.182 -0.682 -0.181) 1.377 10.330 ( -0.824 -0.476 0.009) 0.951 10.416 ( 1.648 0.952 -0.605) 1.997 10.563 ( -4.038 -2.331 -0.656) 4.709 10.634 ( -0.779 -0.450 2.606) 2.757 10.797 ( 0.483 0.279 -0.606) 0.823 10.860 ( 2.139 1.235 -0.192) 2.478 11.086 ( 0.422 0.244 -0.659) 0.820 11.182 ( 1.746 1.008 0.407) 2.056 13.795 ( 0.194 0.112 -0.615) 0.655 13.914 ( 3.491 2.015 1.598) 4.336 14.163 ( -1.190 -0.687 -2.083) 2.496 14.219 ( 0.476 0.275 1.021) 1.160 14.462 ( 0.506 0.292 -0.084) 0.591 14.526 ( 2.084 1.203 0.021) 2.406 16.866 ( 0.966 0.558 0.040) 1.116 16.907 ( 0.037 0.021 0.949) 0.950 17.084 ( 1.623 0.937 0.783) 2.031 17.095 ( -2.018 -1.165 -0.901) 2.498 17.195 ( 1.420 0.820 0.354) 1.677 17.341 ( -3.549 -2.049 -1.735) 4.450 17.485 ( 0.384 0.222 0.003) 0.443 17.521 ( -0.702 -0.406 -0.574) 0.994 17.543 ( 0.298 0.172 0.887) 0.951 17.919 ( 0.371 0.214 2.079) 2.123 17.927 ( 0.677 0.391 -1.350) 1.560 18.026 ( -4.651 -2.685 -0.430) 5.387 ======================= Grid point 221 (51/54) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 0.000 0.000 0.000) 0.000 1.181 ( 0.000 0.000 0.000) 0.000 1.516 ( 0.000 0.000 0.000) 0.000 1.578 ( 0.000 0.000 0.000) 0.000 1.672 ( 0.000 0.000 0.000) 0.000 1.803 ( 0.000 0.000 0.000) 0.000 1.885 ( 0.000 0.000 0.000) 0.000 1.989 ( 0.000 0.000 0.000) 0.000 2.099 ( 0.000 0.000 0.000) 0.000 2.265 ( 0.000 0.000 0.000) 0.000 2.435 ( 0.000 0.000 0.000) 0.000 2.820 ( 0.000 0.000 0.000) 0.000 2.849 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 -0.000) 0.000 3.033 ( 0.000 0.000 0.000) 0.000 3.190 ( 0.000 0.000 0.000) 0.000 3.559 ( 0.000 0.000 0.000) 0.000 3.744 ( 0.000 0.000 0.000) 0.000 4.449 ( 0.000 0.000 0.000) 0.000 4.470 ( 0.000 0.000 0.000) 0.000 4.729 ( -0.000 -0.000 0.000) 0.000 4.820 ( -0.000 -0.000 0.000) 0.000 4.859 ( 0.000 0.000 0.000) 0.000 4.893 ( 0.000 0.000 0.000) 0.000 4.936 ( 0.000 0.000 0.000) 0.000 5.076 ( 0.000 0.000 0.000) 0.000 5.372 ( 0.000 0.000 0.000) 0.000 5.461 ( 0.000 0.000 0.000) 0.000 5.624 ( 0.000 0.000 0.000) 0.000 5.906 ( 0.000 0.000 0.000) 0.000 5.990 ( 0.000 0.000 0.000) 0.000 5.997 ( 0.000 0.000 -0.000) 0.000 6.108 ( 0.000 0.000 0.000) 0.000 6.196 ( 0.000 0.000 0.000) 0.000 6.324 ( 0.000 0.000 0.000) 0.000 6.546 ( 0.000 0.000 0.000) 0.000 6.611 ( 0.000 0.000 0.000) 0.000 6.725 ( 0.000 0.000 0.000) 0.000 6.774 ( 0.000 0.000 0.000) 0.000 6.848 ( 0.000 0.000 0.000) 0.000 6.908 ( 0.000 0.000 0.000) 0.000 7.053 ( 0.000 0.000 0.000) 0.000 7.261 ( 0.000 0.000 0.000) 0.000 7.476 ( 0.000 0.000 0.000) 0.000 7.492 ( 0.000 0.000 -0.000) 0.000 9.085 ( 0.000 0.000 0.000) 0.000 9.120 ( 0.000 0.000 0.000) 0.000 9.226 ( 0.000 0.000 0.000) 0.000 9.310 ( 0.000 0.000 0.000) 0.000 9.376 ( -0.000 -0.000 0.000) 0.000 9.466 ( 0.000 0.000 0.000) 0.000 9.528 ( 0.000 0.000 0.000) 0.000 9.546 ( 0.000 0.000 0.000) 0.000 9.814 ( 0.000 0.000 0.000) 0.000 10.177 ( 0.000 0.000 0.000) 0.000 10.319 ( 0.000 0.000 0.000) 0.000 10.459 ( 0.000 0.000 0.000) 0.000 10.488 ( 0.000 0.000 0.000) 0.000 10.620 ( 0.000 0.000 0.000) 0.000 10.804 ( 0.000 0.000 0.000) 0.000 10.890 ( 0.000 0.000 0.000) 0.000 11.092 ( 0.000 0.000 0.000) 0.000 11.203 ( 0.000 0.000 0.000) 0.000 13.798 ( 0.000 0.000 0.000) 0.000 13.964 ( 0.000 0.000 0.000) 0.000 14.144 ( 0.000 0.000 0.000) 0.000 14.226 ( 0.000 0.000 0.000) 0.000 14.469 ( 0.000 0.000 0.000) 0.000 14.554 ( 0.000 0.000 0.000) 0.000 16.896 ( -0.000 -0.000 0.000) 0.000 16.906 ( 0.000 0.000 0.000) 0.000 17.025 ( 0.000 0.000 0.000) 0.000 17.123 ( 0.000 0.000 0.000) 0.000 17.257 ( -0.000 -0.000 -0.000) 0.000 17.265 ( 0.000 0.000 0.000) 0.000 17.495 ( 0.000 0.000 0.000) 0.000 17.505 ( 0.000 0.000 0.000) 0.000 17.548 ( 0.000 0.000 0.000) 0.000 17.928 ( 0.000 0.000 0.000) 0.000 17.943 ( 0.000 0.000 0.000) 0.000 17.950 ( -0.000 -0.000 -0.000) 0.000 ======================= Grid point 231 (52/54) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( -6.013 -10.414 0.000) 12.025 1.496 ( -6.494 -11.248 0.000) 12.988 1.581 ( -3.392 -5.875 0.000) 6.784 1.661 ( -0.861 -1.491 0.000) 1.721 1.787 ( -1.979 -3.427 0.000) 3.958 1.874 ( -2.355 -4.079 0.000) 4.710 1.943 ( -2.216 -3.839 0.000) 4.433 2.085 ( -5.397 -9.348 0.000) 10.795 2.148 ( -2.747 -4.758 0.000) 5.494 2.258 ( 0.490 0.848 0.000) 0.979 2.312 ( 1.466 2.539 0.000) 2.932 2.885 ( -3.929 -6.806 0.000) 7.859 2.904 ( -0.262 -0.454 -0.000) 0.524 3.000 ( -2.423 -4.196 -0.000) 4.846 3.001 ( 5.223 9.047 0.000) 10.446 3.064 ( -0.587 -1.017 0.000) 1.174 3.537 ( 5.699 9.871 0.000) 11.398 3.717 ( -3.014 -5.220 0.000) 6.028 4.425 ( 1.444 2.502 0.000) 2.889 4.454 ( -0.689 -1.194 0.000) 1.379 4.618 ( 3.916 6.783 0.000) 7.833 4.714 ( 2.319 4.016 0.000) 4.637 4.763 ( 2.322 4.022 0.000) 4.644 4.862 ( 2.587 4.481 0.000) 5.174 4.957 ( 2.909 5.038 0.000) 5.817 5.115 ( -4.230 -7.327 0.000) 8.460 5.428 ( -2.928 -5.071 0.000) 5.856 5.462 ( 1.130 1.958 0.000) 2.260 5.648 ( -1.492 -2.585 0.000) 2.985 5.886 ( 3.118 5.401 0.000) 6.237 5.977 ( -0.162 -0.280 0.000) 0.323 6.038 ( -1.100 -1.905 0.000) 2.200 6.056 ( -0.893 -1.546 0.000) 1.785 6.210 ( 0.771 1.335 0.000) 1.541 6.317 ( 0.866 1.500 0.000) 1.732 6.500 ( 1.190 2.061 0.000) 2.380 6.590 ( 0.731 1.266 0.000) 1.462 6.706 ( 2.032 3.519 0.000) 4.064 6.791 ( -1.844 -3.194 0.000) 3.688 6.874 ( -0.875 -1.516 0.000) 1.751 6.904 ( 0.133 0.231 0.000) 0.267 7.026 ( 0.746 1.292 0.000) 1.492 7.314 ( -1.346 -2.332 0.000) 2.693 7.434 ( 0.360 0.624 0.000) 0.721 7.487 ( 0.872 1.510 0.000) 1.743 9.064 ( 0.971 1.683 0.000) 1.943 9.100 ( 1.306 2.261 0.000) 2.611 9.185 ( 0.188 0.326 0.000) 0.376 9.223 ( 1.161 2.011 0.000) 2.322 9.437 ( 0.304 0.526 0.000) 0.607 9.528 ( -0.647 -1.121 -0.000) 1.294 9.534 ( -2.226 -3.855 0.000) 4.451 9.590 ( -1.089 -1.887 0.000) 2.179 9.805 ( 0.250 0.433 0.000) 0.500 10.195 ( -1.131 -1.960 0.000) 2.263 10.359 ( 0.484 0.838 0.000) 0.968 10.381 ( -0.321 -0.557 0.000) 0.643 10.607 ( -2.986 -5.172 0.000) 5.972 10.629 ( 0.861 1.491 0.000) 1.721 10.772 ( -0.709 -1.229 0.000) 1.419 10.863 ( 1.927 3.337 0.000) 3.853 11.090 ( 0.598 1.036 0.000) 1.197 11.162 ( 0.976 1.691 0.000) 1.952 13.798 ( 0.294 0.509 0.000) 0.587 13.888 ( 2.105 3.645 0.000) 4.209 14.159 ( -1.268 -2.196 0.000) 2.536 14.228 ( 0.862 1.493 0.000) 1.724 14.463 ( 0.576 0.998 0.000) 1.153 14.507 ( 1.128 1.954 0.000) 2.256 16.859 ( 0.168 0.290 0.000) 0.335 16.914 ( 0.323 0.559 0.000) 0.646 17.052 ( 1.657 2.869 0.000) 3.313 17.137 ( -1.438 -2.491 0.000) 2.876 17.168 ( -0.106 -0.183 0.000) 0.212 17.359 ( -2.365 -4.096 0.000) 4.729 17.482 ( 0.187 0.324 0.000) 0.374 17.525 ( -0.269 -0.465 0.000) 0.537 17.557 ( 1.064 1.843 0.000) 2.128 17.915 ( 0.023 0.040 0.000) 0.046 17.922 ( 0.404 0.699 -0.000) 0.807 18.054 ( -3.067 -5.313 -0.000) 6.135 ======================= Grid point 233 (53/54) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( -0.906 0.230 1.777) 2.008 1.236 ( -6.520 -6.149 -0.424) 8.972 1.508 ( -0.008 1.424 1.056) 1.772 1.625 ( -2.194 -2.723 -1.109) 3.669 1.714 ( -6.297 -1.893 -0.982) 6.649 1.797 ( -1.664 -2.830 -0.309) 3.298 1.859 ( -0.403 -4.247 -0.070) 4.266 1.894 ( -1.097 -3.277 -0.913) 3.574 2.078 ( 6.532 -14.789 1.115) 16.206 2.263 ( -4.684 7.957 -0.529) 9.248 2.401 ( 3.944 0.308 0.182) 3.960 2.767 ( -0.837 -5.745 1.034) 5.897 2.886 ( -0.783 0.899 -1.690) 2.069 2.916 ( -3.311 0.117 1.554) 3.659 3.037 ( -0.448 -0.644 -0.647) 1.017 3.214 ( 3.626 9.167 0.711) 9.884 3.578 ( -3.596 -4.294 -0.510) 5.624 3.724 ( 3.376 3.836 -0.167) 5.113 4.431 ( 0.756 -2.184 1.088) 2.555 4.478 ( 0.072 3.201 -0.984) 3.350 4.693 ( 2.716 -0.259 1.047) 2.923 4.781 ( 0.028 -4.454 0.109) 4.456 4.872 ( 2.952 6.661 1.000) 7.354 4.906 ( -1.094 3.802 -1.716) 4.312 5.017 ( -0.844 3.894 -2.586) 4.750 5.069 ( 1.245 1.289 2.365) 2.967 5.304 ( -1.386 -8.005 -0.526) 8.141 5.522 ( 0.068 4.364 -2.214) 4.894 5.606 ( -0.141 -1.680 2.699) 3.182 5.922 ( -1.222 -0.358 -0.362) 1.324 5.992 ( -0.348 1.406 1.705) 2.237 6.008 ( -0.379 0.564 -0.490) 0.837 6.063 ( 2.945 -1.935 -0.537) 3.565 6.217 ( -0.938 1.353 -0.867) 1.861 6.310 ( -0.117 -2.081 0.339) 2.111 6.560 ( 1.401 4.196 0.019) 4.424 6.624 ( 0.211 0.133 0.113) 0.274 6.706 ( -1.638 -2.046 0.348) 2.644 6.780 ( 1.532 1.956 0.129) 2.488 6.838 ( -0.556 -2.460 -0.393) 2.552 6.891 ( -0.061 -2.046 0.159) 2.053 7.041 ( 0.457 -0.183 0.341) 0.599 7.290 ( -1.113 1.165 -0.697) 1.755 7.467 ( 1.481 1.454 1.005) 2.306 7.506 ( -0.441 0.752 -0.953) 1.291 9.100 ( 0.317 2.316 0.641) 2.424 9.129 ( -0.446 0.928 -0.869) 1.347 9.204 ( 1.696 -0.455 0.315) 1.784 9.281 ( 2.755 2.378 -0.308) 3.653 9.401 ( -3.212 -3.414 0.625) 4.728 9.476 ( -0.869 0.695 0.243) 1.139 9.513 ( 0.737 -1.517 -0.601) 1.791 9.545 ( -1.119 -1.865 0.095) 2.177 9.814 ( 0.152 0.262 -0.101) 0.320 10.180 ( -0.059 0.190 -0.057) 0.207 10.348 ( -1.903 2.064 0.040) 2.808 10.417 ( 3.574 -0.356 -0.221) 3.599 10.499 ( -2.997 -3.913 -0.016) 4.929 10.642 ( -0.842 1.473 0.637) 1.812 10.754 ( 1.369 -3.132 -0.219) 3.426 10.921 ( 0.160 2.972 -0.042) 2.977 11.108 ( -0.400 1.692 -0.219) 1.753 11.184 ( 1.010 -0.884 0.145) 1.350 13.807 ( -0.156 0.791 -0.181) 0.826 13.962 ( 1.646 2.608 0.728) 3.169 14.109 ( -0.249 -3.692 -0.650) 3.757 14.257 ( -0.263 2.272 0.078) 2.289 14.482 ( -0.223 1.526 -0.029) 1.543 14.539 ( 1.107 -0.185 0.005) 1.123 16.895 ( 1.631 2.555 -0.206) 3.038 16.923 ( -0.541 1.207 0.613) 1.458 17.036 ( -2.801 -2.540 0.492) 3.813 17.089 ( 0.992 -3.067 -0.899) 3.346 17.213 ( 2.919 1.354 1.041) 3.382 17.279 ( -1.996 -3.030 -1.149) 3.806 17.492 ( 0.410 0.555 -0.014) 0.690 17.513 ( -0.594 -0.312 -0.015) 0.671 17.607 ( -0.709 5.755 0.021) 5.799 17.899 ( 0.060 -3.930 0.690) 3.990 17.936 ( 0.260 0.432 -0.211) 0.547 17.959 ( -1.356 -1.944 -0.326) 2.393 ======================= Grid point 245 (54/54) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( -0.071 -0.142 -0.827) 0.842 1.168 ( 0.071 0.142 0.827) 0.842 1.504 ( -0.000 -0.000 0.000) 0.000 1.698 ( -1.063 -2.126 -3.255) 4.030 1.698 ( 1.063 2.126 3.255) 4.030 1.743 ( -0.000 -0.000 0.000) 0.000 1.798 ( -0.112 -0.224 -0.991) 1.022 1.798 ( 0.112 0.224 0.991) 1.022 1.888 ( -0.000 -0.000 0.000) 0.000 2.385 ( -1.103 -2.206 -0.449) 2.507 2.385 ( 1.103 2.206 0.449) 2.507 2.690 ( -0.000 -0.000 0.000) 0.000 2.909 ( -0.037 -0.074 -6.264) 6.265 2.909 ( 0.037 0.074 6.265) 6.265 3.028 ( -0.000 -0.000 0.000) 0.000 3.416 ( -4.193 -8.385 -0.007) 9.375 3.416 ( 4.193 8.385 0.007) 9.375 3.790 ( -0.000 -0.000 0.000) 0.000 4.397 ( -0.000 -0.000 0.000) 0.000 4.539 ( -0.000 -0.000 0.000) 0.000 4.693 ( -0.091 -0.183 -2.103) 2.113 4.693 ( 0.091 0.183 2.103) 2.113 4.958 ( -0.138 -0.275 -1.225) 1.263 4.958 ( 0.138 0.275 1.225) 1.263 5.104 ( -0.000 -0.000 0.000) 0.000 5.127 ( -3.174 -6.349 -1.166) 7.193 5.127 ( 3.174 6.349 1.166) 7.193 5.580 ( -0.000 -0.000 -4.244) 4.244 5.580 ( 0.000 0.000 4.244) 4.244 5.923 ( -0.000 -0.000 0.000) 0.000 6.002 ( -0.004 -0.007 -2.237) 2.237 6.002 ( 0.004 0.007 2.237) 2.237 6.051 ( -0.000 -0.000 0.000) 0.000 6.258 ( -1.128 -2.256 -0.004) 2.522 6.258 ( 1.128 2.256 0.004) 2.522 6.626 ( -0.116 -0.232 -1.340) 1.365 6.626 ( 0.116 0.232 1.340) 1.365 6.673 ( -0.000 -0.000 0.000) 0.000 6.792 ( -0.000 -0.000 0.000) 0.000 6.836 ( -1.199 -2.399 -0.105) 2.684 6.836 ( 1.199 2.399 0.105) 2.684 7.037 ( -0.000 -0.000 0.000) 0.000 7.310 ( -0.000 -0.000 0.000) 0.000 7.500 ( -0.114 -0.228 -4.242) 4.250 7.500 ( 0.114 0.228 4.242) 4.250 9.140 ( -0.029 -0.057 -2.321) 2.322 9.140 ( 0.029 0.057 2.321) 2.322 9.192 ( -0.000 -0.000 0.000) 0.000 9.332 ( -0.832 -1.664 -1.456) 2.362 9.332 ( 0.832 1.664 1.456) 2.362 9.491 ( -0.000 0.000 0.000) 0.000 9.506 ( -0.651 -1.302 -0.025) 1.456 9.506 ( 0.651 1.302 0.025) 1.456 9.817 ( -0.000 -0.000 0.000) 0.000 10.184 ( -0.000 -0.000 0.000) 0.000 10.412 ( -0.657 -1.314 -0.882) 1.713 10.412 ( 0.657 1.314 0.882) 1.713 10.414 ( -0.000 -0.000 0.000) 0.000 10.689 ( -0.748 -1.496 -2.171) 2.741 10.689 ( 0.748 1.496 2.171) 2.741 10.956 ( -0.000 -0.000 0.000) 0.000 11.150 ( -0.281 -0.562 -4.509) 4.552 11.150 ( 0.281 0.562 4.509) 4.552 13.817 ( -0.000 -0.000 0.000) 0.000 14.028 ( -1.364 -2.728 -0.933) 3.190 14.028 ( 1.364 2.728 0.933) 3.190 14.285 ( -0.000 -0.000 0.000) 0.000 14.518 ( -0.311 -0.621 -2.265) 2.369 14.518 ( 0.311 0.621 2.265) 2.369 16.943 ( -0.000 -0.000 0.000) 0.000 16.953 ( -0.000 0.000 -0.000) 0.000 17.009 ( -0.826 -1.652 -0.091) 1.850 17.009 ( 0.826 1.652 0.091) 1.850 17.237 ( -0.413 -0.826 -0.164) 0.938 17.237 ( 0.413 0.826 0.164) 0.938 17.505 ( -0.166 -0.332 -0.227) 0.435 17.505 ( 0.166 0.332 0.227) 0.435 17.760 ( -3.462 -6.924 -0.120) 7.743 17.760 ( 3.462 6.924 0.120) 7.743 17.942 ( -0.000 -0.000 0.000) 0.000 17.948 ( -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 3/29160 10.0 80.460 80.460 106.560 0.000 0.000 -0.000 3/29160 20.0 21.035 21.035 31.288 0.000 0.000 -0.000 3/29160 30.0 10.386 10.386 15.854 -0.000 0.000 -0.000 3/29160 40.0 6.325 6.325 9.533 -0.000 0.000 -0.000 3/29160 50.0 4.300 4.300 6.377 -0.000 0.000 -0.000 3/29160 60.0 3.159 3.159 4.627 -0.000 0.000 -0.000 3/29160 70.0 2.458 2.458 3.570 -0.000 0.000 -0.000 3/29160 80.0 1.997 1.997 2.886 -0.000 0.000 -0.000 3/29160 90.0 1.676 1.676 2.415 -0.000 0.000 -0.000 3/29160 100.0 1.443 1.443 2.076 -0.000 0.000 -0.000 3/29160 110.0 1.267 1.267 1.823 -0.000 0.000 -0.000 3/29160 120.0 1.130 1.130 1.627 -0.000 0.000 -0.000 3/29160 130.0 1.020 1.020 1.471 -0.000 0.000 -0.000 3/29160 140.0 0.931 0.931 1.345 -0.000 0.000 -0.000 3/29160 150.0 0.856 0.856 1.241 -0.000 0.000 -0.000 3/29160 160.0 0.794 0.794 1.154 -0.000 0.000 -0.000 3/29160 170.0 0.740 0.740 1.080 -0.000 0.000 -0.000 3/29160 180.0 0.694 0.694 1.015 -0.000 0.000 -0.000 3/29160 190.0 0.653 0.653 0.959 -0.000 0.000 -0.000 3/29160 200.0 0.617 0.617 0.910 -0.000 0.000 -0.000 3/29160 210.0 0.586 0.586 0.866 -0.000 0.000 -0.000 3/29160 220.0 0.557 0.557 0.827 -0.000 0.000 -0.000 3/29160 230.0 0.531 0.531 0.791 -0.000 0.000 -0.000 3/29160 240.0 0.508 0.508 0.759 -0.000 0.000 -0.000 3/29160 250.0 0.487 0.487 0.730 -0.000 0.000 -0.000 3/29160 260.0 0.468 0.468 0.703 -0.000 0.000 -0.000 3/29160 270.0 0.450 0.450 0.678 -0.000 0.000 -0.000 3/29160 280.0 0.433 0.433 0.655 -0.000 0.000 -0.000 3/29160 290.0 0.418 0.418 0.633 -0.000 0.000 -0.000 3/29160 300.0 0.404 0.404 0.613 -0.000 0.000 -0.000 3/29160 310.0 0.391 0.391 0.594 -0.000 0.000 -0.000 3/29160 320.0 0.378 0.378 0.577 -0.000 0.000 -0.000 3/29160 330.0 0.367 0.367 0.560 -0.000 0.000 -0.000 3/29160 340.0 0.356 0.356 0.545 -0.000 0.000 -0.000 3/29160 350.0 0.346 0.346 0.530 -0.000 0.000 -0.000 3/29160 360.0 0.336 0.336 0.516 -0.000 0.000 -0.000 3/29160 370.0 0.327 0.327 0.503 -0.000 0.000 -0.000 3/29160 380.0 0.318 0.318 0.491 -0.000 0.000 -0.000 3/29160 390.0 0.310 0.310 0.479 -0.000 0.000 -0.000 3/29160 400.0 0.302 0.302 0.468 -0.000 0.000 -0.000 3/29160 410.0 0.295 0.295 0.457 -0.000 0.000 -0.000 3/29160 420.0 0.288 0.288 0.447 -0.000 0.000 -0.000 3/29160 430.0 0.281 0.281 0.437 -0.000 0.000 -0.000 3/29160 440.0 0.275 0.275 0.427 -0.000 0.000 -0.000 3/29160 450.0 0.269 0.269 0.418 -0.000 0.000 -0.000 3/29160 460.0 0.263 0.263 0.410 -0.000 0.000 -0.000 3/29160 470.0 0.258 0.258 0.402 -0.000 0.000 -0.000 3/29160 480.0 0.252 0.252 0.394 -0.000 0.000 -0.000 3/29160 490.0 0.247 0.247 0.386 -0.000 0.000 -0.000 3/29160 500.0 0.242 0.242 0.379 -0.000 0.000 -0.000 3/29160 510.0 0.237 0.237 0.372 -0.000 0.000 -0.000 3/29160 520.0 0.233 0.233 0.365 -0.000 0.000 -0.000 3/29160 530.0 0.229 0.229 0.358 -0.000 0.000 -0.000 3/29160 540.0 0.224 0.224 0.352 -0.000 0.000 -0.000 3/29160 550.0 0.220 0.220 0.346 -0.000 0.000 -0.000 3/29160 560.0 0.216 0.216 0.340 -0.000 0.000 -0.000 3/29160 570.0 0.213 0.213 0.334 -0.000 0.000 -0.000 3/29160 580.0 0.209 0.209 0.329 -0.000 0.000 -0.000 3/29160 590.0 0.205 0.205 0.323 -0.000 0.000 -0.000 3/29160 600.0 0.202 0.202 0.318 -0.000 0.000 -0.000 3/29160 610.0 0.199 0.199 0.313 -0.000 0.000 -0.000 3/29160 620.0 0.196 0.196 0.308 -0.000 0.000 -0.000 3/29160 630.0 0.192 0.192 0.303 -0.000 0.000 -0.000 3/29160 640.0 0.189 0.189 0.299 -0.000 0.000 -0.000 3/29160 650.0 0.187 0.187 0.294 -0.000 0.000 -0.000 3/29160 660.0 0.184 0.184 0.290 -0.000 0.000 -0.000 3/29160 670.0 0.181 0.181 0.286 -0.000 0.000 -0.000 3/29160 680.0 0.178 0.178 0.282 -0.000 0.000 -0.000 3/29160 690.0 0.176 0.176 0.278 -0.000 0.000 -0.000 3/29160 700.0 0.173 0.173 0.274 -0.000 0.000 -0.000 3/29160 710.0 0.171 0.171 0.270 -0.000 0.000 -0.000 3/29160 720.0 0.169 0.169 0.267 -0.000 0.000 -0.000 3/29160 730.0 0.166 0.166 0.263 -0.000 0.000 -0.000 3/29160 740.0 0.164 0.164 0.260 -0.000 0.000 -0.000 3/29160 750.0 0.162 0.162 0.256 -0.000 0.000 -0.000 3/29160 760.0 0.160 0.160 0.253 -0.000 0.000 -0.000 3/29160 770.0 0.158 0.158 0.250 -0.000 0.000 -0.000 3/29160 780.0 0.156 0.156 0.247 -0.000 0.000 -0.000 3/29160 790.0 0.154 0.154 0.244 -0.000 0.000 -0.000 3/29160 800.0 0.152 0.152 0.241 -0.000 0.000 -0.000 3/29160 810.0 0.150 0.150 0.238 -0.000 0.000 -0.000 3/29160 820.0 0.148 0.148 0.235 -0.000 0.000 -0.000 3/29160 830.0 0.146 0.146 0.232 -0.000 0.000 -0.000 3/29160 840.0 0.145 0.145 0.230 -0.000 0.000 -0.000 3/29160 850.0 0.143 0.143 0.227 -0.000 0.000 -0.000 3/29160 860.0 0.141 0.141 0.224 -0.000 0.000 -0.000 3/29160 870.0 0.140 0.140 0.222 -0.000 0.000 -0.000 3/29160 880.0 0.138 0.138 0.219 -0.000 0.000 -0.000 3/29160 890.0 0.137 0.137 0.217 -0.000 0.000 -0.000 3/29160 900.0 0.135 0.135 0.215 -0.000 0.000 -0.000 3/29160 910.0 0.134 0.134 0.212 -0.000 0.000 -0.000 3/29160 920.0 0.132 0.132 0.210 -0.000 0.000 -0.000 3/29160 930.0 0.131 0.131 0.208 -0.000 0.000 -0.000 3/29160 940.0 0.129 0.129 0.206 -0.000 0.000 -0.000 3/29160 950.0 0.128 0.128 0.204 -0.000 0.000 -0.000 3/29160 960.0 0.127 0.127 0.201 -0.000 0.000 -0.000 3/29160 970.0 0.125 0.125 0.199 -0.000 0.000 -0.000 3/29160 980.0 0.124 0.124 0.197 -0.000 0.000 -0.000 3/29160 990.0 0.123 0.123 0.195 -0.000 0.000 -0.000 3/29160 1000.0 0.122 0.122 0.194 -0.000 0.000 -0.000 3/29160 Thermal conductivity related properties were written into "kappa-m6610.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:14:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|