----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:15:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31c (163) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.506708953098284 0.000000000000000 0.000000000000000 b -3.253354476549142 5.634975248414763 0.000000000000000 c 0.000000000000000 0.000000000000000 13.428580430000000 Atomic positions (fractional): *1 P 0.66666666666667 0.33333333333333 0.33407856553003 30.974 2 P 0.66666666666667 0.33333333333333 0.16592143446997 30.974 3 P 0.33333333333333 0.66666666666667 0.66592143446997 30.974 4 P 0.33333333333333 0.66666666666667 0.83407856553003 30.974 *5 Se 0.01463025618285 0.67366078295640 0.88344156778533 78.960 6 Se 0.65903052677354 0.98536974381715 0.88344156778533 78.960 7 Se 0.32633921704360 0.34096947322646 0.88344156778533 78.960 8 Se 0.65903052677354 0.67366078295640 0.61655843221467 78.960 9 Se 0.32633921704360 0.98536974381715 0.61655843221467 78.960 10 Se 0.01463025618285 0.34096947322646 0.61655843221467 78.960 11 Se 0.98536974381715 0.32633921704360 0.11655843221467 78.960 12 Se 0.34096947322646 0.01463025618285 0.11655843221467 78.960 13 Se 0.67366078295640 0.65903052677354 0.11655843221467 78.960 14 Se 0.34096947322646 0.32633921704360 0.38344156778533 78.960 15 Se 0.67366078295640 0.01463025618285 0.38344156778533 78.960 16 Se 0.98536974381715 0.65903052677354 0.38344156778533 78.960 *17 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 18 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 *19 Er 0.00000000000000 0.00000000000000 0.25000000000000 167.259 20 Er 0.00000000000000 0.00000000000000 0.75000000000000 167.259 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.506708953098284 0.000000000000000 0.000000000000000 b -3.253354476549142 5.634975248414763 0.000000000000000 c 0.000000000000000 0.000000000000000 13.428580430000000 Atomic positions (fractional): *1 P 0.66666666666667 0.33333333333333 0.33407856553003 30.974 > 1 2 P 0.66666666666667 0.33333333333333 0.16592143446997 30.974 > 2 3 P 0.33333333333333 0.66666666666667 0.66592143446997 30.974 > 3 4 P 0.33333333333333 0.66666666666667 0.83407856553003 30.974 > 4 *5 Se 0.01463025618285 0.67366078295640 0.88344156778533 78.960 > 5 6 Se 0.65903052677354 0.98536974381715 0.88344156778533 78.960 > 6 7 Se 0.32633921704360 0.34096947322646 0.88344156778533 78.960 > 7 8 Se 0.65903052677354 0.67366078295640 0.61655843221467 78.960 > 8 9 Se 0.32633921704360 0.98536974381715 0.61655843221467 78.960 > 9 10 Se 0.01463025618285 0.34096947322646 0.61655843221467 78.960 > 10 11 Se 0.98536974381715 0.32633921704360 0.11655843221467 78.960 > 11 12 Se 0.34096947322646 0.01463025618285 0.11655843221467 78.960 > 12 13 Se 0.67366078295640 0.65903052677354 0.11655843221467 78.960 > 13 14 Se 0.34096947322646 0.32633921704360 0.38344156778533 78.960 > 14 15 Se 0.67366078295640 0.01463025618285 0.38344156778533 78.960 > 15 16 Se 0.98536974381715 0.65903052677354 0.38344156778533 78.960 > 16 *17 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 > 17 18 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 > 18 *19 Er 0.00000000000000 0.00000000000000 0.25000000000000 167.259 > 19 20 Er 0.00000000000000 0.00000000000000 0.75000000000000 167.259 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.013417906196567 0.000000000000000 0.000000000000000 b -6.506708953098284 11.269950496829527 0.000000000000000 c 0.000000000000000 0.000000000000000 13.428580430000000 Atomic positions (fractional): *1 P 0.33333333333333 0.16666666666667 0.33407856553003 30.974 > 1 2 P 0.83333333333333 0.16666666666667 0.33407856553003 30.974 > 1 3 P 0.33333333333333 0.66666666666667 0.33407856553003 30.974 > 1 4 P 0.83333333333333 0.66666666666667 0.33407856553003 30.974 > 1 5 P 0.33333333333333 0.16666666666667 0.16592143446997 30.974 > 2 6 P 0.83333333333333 0.16666666666667 0.16592143446997 30.974 > 2 7 P 0.33333333333333 0.66666666666667 0.16592143446997 30.974 > 2 8 P 0.83333333333333 0.66666666666667 0.16592143446997 30.974 > 2 9 P 0.16666666666667 0.33333333333333 0.66592143446997 30.974 > 3 10 P 0.66666666666667 0.33333333333333 0.66592143446997 30.974 > 3 11 P 0.16666666666667 0.83333333333333 0.66592143446997 30.974 > 3 12 P 0.66666666666667 0.83333333333333 0.66592143446997 30.974 > 3 13 P 0.16666666666667 0.33333333333333 0.83407856553003 30.974 > 4 14 P 0.66666666666667 0.33333333333333 0.83407856553003 30.974 > 4 15 P 0.16666666666667 0.83333333333333 0.83407856553003 30.974 > 4 16 P 0.66666666666667 0.83333333333333 0.83407856553003 30.974 > 4 *17 Se 0.00731512809143 0.33683039147820 0.88344156778533 78.960 > 5 18 Se 0.50731512809143 0.33683039147820 0.88344156778533 78.960 > 5 19 Se 0.00731512809143 0.83683039147820 0.88344156778533 78.960 > 5 20 Se 0.50731512809143 0.83683039147820 0.88344156778533 78.960 > 5 21 Se 0.32951526338677 0.49268487190857 0.88344156778533 78.960 > 6 22 Se 0.82951526338677 0.49268487190857 0.88344156778533 78.960 > 6 23 Se 0.32951526338677 0.99268487190857 0.88344156778533 78.960 > 6 24 Se 0.82951526338677 0.99268487190857 0.88344156778533 78.960 > 6 25 Se 0.16316960852180 0.17048473661323 0.88344156778533 78.960 > 7 26 Se 0.66316960852180 0.17048473661323 0.88344156778533 78.960 > 7 27 Se 0.16316960852180 0.67048473661323 0.88344156778533 78.960 > 7 28 Se 0.66316960852180 0.67048473661323 0.88344156778533 78.960 > 7 29 Se 0.32951526338677 0.33683039147820 0.61655843221467 78.960 > 8 30 Se 0.82951526338677 0.33683039147820 0.61655843221467 78.960 > 8 31 Se 0.32951526338677 0.83683039147820 0.61655843221467 78.960 > 8 32 Se 0.82951526338677 0.83683039147820 0.61655843221467 78.960 > 8 33 Se 0.16316960852180 0.49268487190857 0.61655843221467 78.960 > 9 34 Se 0.66316960852180 0.49268487190857 0.61655843221467 78.960 > 9 35 Se 0.16316960852180 0.99268487190857 0.61655843221467 78.960 > 9 36 Se 0.66316960852180 0.99268487190857 0.61655843221467 78.960 > 9 37 Se 0.00731512809143 0.17048473661323 0.61655843221467 78.960 > 10 38 Se 0.50731512809143 0.17048473661323 0.61655843221467 78.960 > 10 39 Se 0.00731512809143 0.67048473661323 0.61655843221467 78.960 > 10 40 Se 0.50731512809143 0.67048473661323 0.61655843221467 78.960 > 10 41 Se 0.49268487190857 0.16316960852180 0.11655843221467 78.960 > 11 42 Se 0.99268487190857 0.16316960852180 0.11655843221467 78.960 > 11 43 Se 0.49268487190857 0.66316960852180 0.11655843221467 78.960 > 11 44 Se 0.99268487190857 0.66316960852180 0.11655843221467 78.960 > 11 45 Se 0.17048473661323 0.00731512809143 0.11655843221467 78.960 > 12 46 Se 0.67048473661323 0.00731512809143 0.11655843221467 78.960 > 12 47 Se 0.17048473661323 0.50731512809143 0.11655843221467 78.960 > 12 48 Se 0.67048473661323 0.50731512809143 0.11655843221467 78.960 > 12 49 Se 0.33683039147820 0.32951526338677 0.11655843221467 78.960 > 13 50 Se 0.83683039147820 0.32951526338677 0.11655843221467 78.960 > 13 51 Se 0.33683039147820 0.82951526338677 0.11655843221467 78.960 > 13 52 Se 0.83683039147820 0.82951526338677 0.11655843221467 78.960 > 13 53 Se 0.17048473661323 0.16316960852180 0.38344156778533 78.960 > 14 54 Se 0.67048473661323 0.16316960852180 0.38344156778533 78.960 > 14 55 Se 0.17048473661323 0.66316960852180 0.38344156778533 78.960 > 14 56 Se 0.67048473661323 0.66316960852180 0.38344156778533 78.960 > 14 57 Se 0.33683039147820 0.00731512809143 0.38344156778533 78.960 > 15 58 Se 0.83683039147820 0.00731512809143 0.38344156778533 78.960 > 15 59 Se 0.33683039147820 0.50731512809143 0.38344156778533 78.960 > 15 60 Se 0.83683039147820 0.50731512809143 0.38344156778533 78.960 > 15 61 Se 0.49268487190857 0.32951526338677 0.38344156778533 78.960 > 16 62 Se 0.99268487190857 0.32951526338677 0.38344156778533 78.960 > 16 63 Se 0.49268487190857 0.82951526338677 0.38344156778533 78.960 > 16 64 Se 0.99268487190857 0.82951526338677 0.38344156778533 78.960 > 16 *65 Ag 0.16666666666667 0.33333333333333 0.25000000000000 107.868 > 17 66 Ag 0.66666666666667 0.33333333333333 0.25000000000000 107.868 > 17 67 Ag 0.16666666666667 0.83333333333333 0.25000000000000 107.868 > 17 68 Ag 0.66666666666667 0.83333333333333 0.25000000000000 107.868 > 17 69 Ag 0.33333333333333 0.16666666666667 0.75000000000000 107.868 > 18 70 Ag 0.83333333333333 0.16666666666667 0.75000000000000 107.868 > 18 71 Ag 0.33333333333333 0.66666666666667 0.75000000000000 107.868 > 18 72 Ag 0.83333333333333 0.66666666666667 0.75000000000000 107.868 > 18 *73 Er 0.00000000000000 0.00000000000000 0.25000000000000 167.259 > 19 74 Er 0.50000000000000 0.00000000000000 0.25000000000000 167.259 > 19 75 Er 0.00000000000000 0.50000000000000 0.25000000000000 167.259 > 19 76 Er 0.50000000000000 0.50000000000000 0.25000000000000 167.259 > 19 77 Er 0.00000000000000 0.00000000000000 0.75000000000000 167.259 > 20 78 Er 0.50000000000000 0.00000000000000 0.75000000000000 167.259 > 20 79 Er 0.00000000000000 0.50000000000000 0.75000000000000 167.259 > 20 80 Er 0.50000000000000 0.50000000000000 0.75000000000000 167.259 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.6761313 0.0000000 0.0000000 0.0000000 9.6761313 0.0000000 0.0000000 0.0000000 6.4870213 -------------------------- Born effective charges -------------------------- 1 P 2.7841740 -0.3873244 -0.0000000 0.3873244 2.7841740 -0.0000000 -0.0000000 -0.0000000 0.3643548 2 P 2.7841740 0.3873244 -0.0000000 -0.3873244 2.7841740 -0.0000000 -0.0000000 -0.0000000 0.3643548 3 P 2.7841740 -0.3873244 -0.0000000 0.3873244 2.7841740 -0.0000000 -0.0000000 -0.0000000 0.3643548 4 P 2.7841740 0.3873244 -0.0000000 -0.3873244 2.7841740 -0.0000000 -0.0000000 -0.0000000 0.3643548 5 Se -2.1694227 0.4090709 -0.1754975 0.3833070 -1.5002333 0.1610535 -0.0001548 0.0491949 -0.5837614 6 Se -2.0106404 -0.4749800 0.2272252 -0.5007439 -1.6590157 0.0714586 0.0426814 -0.0244634 -0.5837614 7 Se -1.3244210 0.1045550 -0.0517276 0.0787911 -2.3452351 -0.2325121 -0.0425266 -0.0247315 -0.5837614 8 Se -2.1694227 -0.4090709 -0.1754975 -0.3833070 -1.5002333 -0.1610535 -0.0001548 -0.0491949 -0.5837614 9 Se -2.0106404 0.4749800 0.2272252 0.5007439 -1.6590157 -0.0714586 0.0426814 0.0244634 -0.5837614 10 Se -1.3244210 -0.1045550 -0.0517276 -0.0787911 -2.3452351 0.2325121 -0.0425266 0.0247315 -0.5837614 11 Se -2.1694227 0.4090709 -0.1754975 0.3833070 -1.5002333 0.1610535 -0.0001548 0.0491949 -0.5837614 12 Se -2.0106404 -0.4749800 0.2272252 -0.5007439 -1.6590157 0.0714586 0.0426814 -0.0244634 -0.5837614 13 Se -1.3244210 0.1045550 -0.0517276 0.0787911 -2.3452351 -0.2325121 -0.0425266 -0.0247315 -0.5837614 14 Se -2.1694227 -0.4090709 -0.1754975 -0.3833070 -1.5002333 -0.1610535 -0.0001548 -0.0491949 -0.5837614 15 Se -2.0106404 0.4749800 0.2272252 0.5007439 -1.6590157 -0.0714586 0.0426814 0.0244634 -0.5837614 16 Se -1.3244210 -0.1045550 -0.0517276 -0.0787911 -2.3452351 0.2325121 -0.0425266 0.0247315 -0.5837614 17 Ag 1.5945765 0.0000000 -0.0000000 0.0000000 1.5945765 -0.0000000 -0.0000000 -0.0000000 0.9230479 18 Ag 1.5945765 0.0000000 -0.0000000 0.0000000 1.5945765 -0.0000000 -0.0000000 -0.0000000 0.9230479 19 Er 3.8460436 0.0000000 -0.0000000 0.0000000 3.8460436 -0.0000000 -0.0000000 -0.0000000 1.8508107 20 Er 3.8460436 0.0000000 -0.0000000 0.0000000 3.8460436 -0.0000000 -0.0000000 -0.0000000 1.8508107 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 654 Number of blocks in projector: 327 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: 304 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 94 Use standard eigh solver. Tree of FC basis block matrices: - (654, 638), data: False |-- (94, 90), data: True |-- (256, 252), data: True |-- (304, 296), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 240 - Time: 0.412 Solver_block: 200 / 240 - Time: 0.418 Solver_block: 240 / 240 - Time: 0.189 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.033 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 654 Number of blocks in projector: 327 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: 304 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 94 Use standard eigh solver. Tree of FC basis block matrices: - (654, 638), data: False |-- (94, 90), data: True |-- (256, 252), data: True |-- (304, 296), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:15:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:15:58]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31c (163) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.506708953098284 0.000000000000000 0.000000000000000 b -3.253354476549142 5.634975248414763 0.000000000000000 c 0.000000000000000 0.000000000000000 13.428580430000000 Atomic positions (fractional): 1 P 0.66666666666667 0.33333333333333 0.33407856553003 30.974 2 P 0.66666666666667 0.33333333333333 0.16592143446997 30.974 3 P 0.33333333333333 0.66666666666667 0.66592143446997 30.974 4 P 0.33333333333333 0.66666666666667 0.83407856553003 30.974 5 Se 0.01463025618285 0.67366078295640 0.88344156778533 78.960 6 Se 0.65903052677354 0.98536974381715 0.88344156778533 78.960 7 Se 0.32633921704360 0.34096947322646 0.88344156778533 78.960 8 Se 0.65903052677354 0.67366078295640 0.61655843221467 78.960 9 Se 0.32633921704360 0.98536974381715 0.61655843221467 78.960 10 Se 0.01463025618285 0.34096947322646 0.61655843221467 78.960 11 Se 0.98536974381715 0.32633921704360 0.11655843221467 78.960 12 Se 0.34096947322646 0.01463025618285 0.11655843221467 78.960 13 Se 0.67366078295640 0.65903052677354 0.11655843221467 78.960 14 Se 0.34096947322646 0.32633921704360 0.38344156778533 78.960 15 Se 0.67366078295640 0.01463025618285 0.38344156778533 78.960 16 Se 0.98536974381715 0.65903052677354 0.38344156778533 78.960 17 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 18 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 19 Er 0.00000000000000 0.00000000000000 0.25000000000000 167.259 20 Er 0.00000000000000 0.00000000000000 0.75000000000000 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.013417906196567 0.000000000000000 0.000000000000000 b -6.506708953098284 11.269950496829527 0.000000000000000 c 0.000000000000000 0.000000000000000 13.428580430000000 Atomic positions (fractional): 1 P 0.33333333333333 0.16666666666667 0.33407856553003 30.974 > 1 2 P 0.83333333333333 0.16666666666667 0.33407856553003 30.974 > 1 3 P 0.33333333333333 0.66666666666667 0.33407856553003 30.974 > 1 4 P 0.83333333333333 0.66666666666667 0.33407856553003 30.974 > 1 5 P 0.33333333333333 0.16666666666667 0.16592143446997 30.974 > 5 6 P 0.83333333333333 0.16666666666667 0.16592143446997 30.974 > 5 7 P 0.33333333333333 0.66666666666667 0.16592143446997 30.974 > 5 8 P 0.83333333333333 0.66666666666667 0.16592143446997 30.974 > 5 9 P 0.16666666666667 0.33333333333333 0.66592143446997 30.974 > 9 10 P 0.66666666666667 0.33333333333333 0.66592143446997 30.974 > 9 11 P 0.16666666666667 0.83333333333333 0.66592143446997 30.974 > 9 12 P 0.66666666666667 0.83333333333333 0.66592143446997 30.974 > 9 13 P 0.16666666666667 0.33333333333333 0.83407856553003 30.974 > 13 14 P 0.66666666666667 0.33333333333333 0.83407856553003 30.974 > 13 15 P 0.16666666666667 0.83333333333333 0.83407856553003 30.974 > 13 16 P 0.66666666666667 0.83333333333333 0.83407856553003 30.974 > 13 17 Se 0.00731512809143 0.33683039147820 0.88344156778533 78.960 > 17 18 Se 0.50731512809143 0.33683039147820 0.88344156778533 78.960 > 17 19 Se 0.00731512809143 0.83683039147820 0.88344156778533 78.960 > 17 20 Se 0.50731512809143 0.83683039147820 0.88344156778533 78.960 > 17 21 Se 0.32951526338677 0.49268487190857 0.88344156778533 78.960 > 21 22 Se 0.82951526338677 0.49268487190857 0.88344156778533 78.960 > 21 23 Se 0.32951526338677 0.99268487190857 0.88344156778533 78.960 > 21 24 Se 0.82951526338677 0.99268487190857 0.88344156778533 78.960 > 21 25 Se 0.16316960852180 0.17048473661323 0.88344156778533 78.960 > 25 26 Se 0.66316960852180 0.17048473661323 0.88344156778533 78.960 > 25 27 Se 0.16316960852180 0.67048473661323 0.88344156778533 78.960 > 25 28 Se 0.66316960852180 0.67048473661323 0.88344156778533 78.960 > 25 29 Se 0.32951526338677 0.33683039147820 0.61655843221467 78.960 > 29 30 Se 0.82951526338677 0.33683039147820 0.61655843221467 78.960 > 29 31 Se 0.32951526338677 0.83683039147820 0.61655843221467 78.960 > 29 32 Se 0.82951526338677 0.83683039147820 0.61655843221467 78.960 > 29 33 Se 0.16316960852180 0.49268487190857 0.61655843221467 78.960 > 33 34 Se 0.66316960852180 0.49268487190857 0.61655843221467 78.960 > 33 35 Se 0.16316960852180 0.99268487190857 0.61655843221467 78.960 > 33 36 Se 0.66316960852180 0.99268487190857 0.61655843221467 78.960 > 33 37 Se 0.00731512809143 0.17048473661323 0.61655843221467 78.960 > 37 38 Se 0.50731512809143 0.17048473661323 0.61655843221467 78.960 > 37 39 Se 0.00731512809143 0.67048473661323 0.61655843221467 78.960 > 37 40 Se 0.50731512809143 0.67048473661323 0.61655843221467 78.960 > 37 41 Se 0.49268487190857 0.16316960852180 0.11655843221467 78.960 > 41 42 Se 0.99268487190857 0.16316960852180 0.11655843221467 78.960 > 41 43 Se 0.49268487190857 0.66316960852180 0.11655843221467 78.960 > 41 44 Se 0.99268487190857 0.66316960852180 0.11655843221467 78.960 > 41 45 Se 0.17048473661323 0.00731512809143 0.11655843221467 78.960 > 45 46 Se 0.67048473661323 0.00731512809143 0.11655843221467 78.960 > 45 47 Se 0.17048473661323 0.50731512809143 0.11655843221467 78.960 > 45 48 Se 0.67048473661323 0.50731512809143 0.11655843221467 78.960 > 45 49 Se 0.33683039147820 0.32951526338677 0.11655843221467 78.960 > 49 50 Se 0.83683039147820 0.32951526338677 0.11655843221467 78.960 > 49 51 Se 0.33683039147820 0.82951526338677 0.11655843221467 78.960 > 49 52 Se 0.83683039147820 0.82951526338677 0.11655843221467 78.960 > 49 53 Se 0.17048473661323 0.16316960852180 0.38344156778533 78.960 > 53 54 Se 0.67048473661323 0.16316960852180 0.38344156778533 78.960 > 53 55 Se 0.17048473661323 0.66316960852180 0.38344156778533 78.960 > 53 56 Se 0.67048473661323 0.66316960852180 0.38344156778533 78.960 > 53 57 Se 0.33683039147820 0.00731512809143 0.38344156778533 78.960 > 57 58 Se 0.83683039147820 0.00731512809143 0.38344156778533 78.960 > 57 59 Se 0.33683039147820 0.50731512809143 0.38344156778533 78.960 > 57 60 Se 0.83683039147820 0.50731512809143 0.38344156778533 78.960 > 57 61 Se 0.49268487190857 0.32951526338677 0.38344156778533 78.960 > 61 62 Se 0.99268487190857 0.32951526338677 0.38344156778533 78.960 > 61 63 Se 0.49268487190857 0.82951526338677 0.38344156778533 78.960 > 61 64 Se 0.99268487190857 0.82951526338677 0.38344156778533 78.960 > 61 65 Ag 0.16666666666667 0.33333333333333 0.25000000000000 107.868 > 65 66 Ag 0.66666666666667 0.33333333333333 0.25000000000000 107.868 > 65 67 Ag 0.16666666666667 0.83333333333333 0.25000000000000 107.868 > 65 68 Ag 0.66666666666667 0.83333333333333 0.25000000000000 107.868 > 65 69 Ag 0.33333333333333 0.16666666666667 0.75000000000000 107.868 > 69 70 Ag 0.83333333333333 0.16666666666667 0.75000000000000 107.868 > 69 71 Ag 0.33333333333333 0.66666666666667 0.75000000000000 107.868 > 69 72 Ag 0.83333333333333 0.66666666666667 0.75000000000000 107.868 > 69 73 Er 0.00000000000000 0.00000000000000 0.25000000000000 167.259 > 73 74 Er 0.50000000000000 0.00000000000000 0.25000000000000 167.259 > 73 75 Er 0.00000000000000 0.50000000000000 0.25000000000000 167.259 > 73 76 Er 0.50000000000000 0.50000000000000 0.25000000000000 167.259 > 73 77 Er 0.00000000000000 0.00000000000000 0.75000000000000 167.259 > 77 78 Er 0.50000000000000 0.00000000000000 0.75000000000000 167.259 > 77 79 Er 0.00000000000000 0.50000000000000 0.75000000000000 167.259 > 77 80 Er 0.50000000000000 0.50000000000000 0.75000000000000 167.259 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.6761313 0.0000000 0.0000000 0.0000000 9.6761313 0.0000000 0.0000000 0.0000000 6.4870213 -------------------------- Born effective charges -------------------------- 1 P 2.7841740 -0.3873244 -0.0000000 0.3873244 2.7841740 -0.0000000 -0.0000000 -0.0000000 0.3643548 2 P 2.7841740 0.3873244 -0.0000000 -0.3873244 2.7841740 -0.0000000 -0.0000000 -0.0000000 0.3643548 3 P 2.7841740 -0.3873244 -0.0000000 0.3873244 2.7841740 -0.0000000 -0.0000000 -0.0000000 0.3643548 4 P 2.7841740 0.3873244 -0.0000000 -0.3873244 2.7841740 -0.0000000 -0.0000000 -0.0000000 0.3643548 5 Se -2.1694227 0.4090709 -0.1754975 0.3833070 -1.5002333 0.1610535 -0.0001548 0.0491949 -0.5837614 6 Se -2.0106404 -0.4749800 0.2272252 -0.5007439 -1.6590157 0.0714586 0.0426814 -0.0244634 -0.5837614 7 Se -1.3244210 0.1045550 -0.0517276 0.0787911 -2.3452351 -0.2325121 -0.0425266 -0.0247315 -0.5837614 8 Se -2.1694227 -0.4090709 -0.1754975 -0.3833070 -1.5002333 -0.1610535 -0.0001548 -0.0491949 -0.5837614 9 Se -2.0106404 0.4749800 0.2272252 0.5007439 -1.6590157 -0.0714586 0.0426814 0.0244634 -0.5837614 10 Se -1.3244210 -0.1045550 -0.0517276 -0.0787911 -2.3452351 0.2325121 -0.0425266 0.0247315 -0.5837614 11 Se -2.1694227 0.4090709 -0.1754975 0.3833070 -1.5002333 0.1610535 -0.0001548 0.0491949 -0.5837614 12 Se -2.0106404 -0.4749800 0.2272252 -0.5007439 -1.6590157 0.0714586 0.0426814 -0.0244634 -0.5837614 13 Se -1.3244210 0.1045550 -0.0517276 0.0787911 -2.3452351 -0.2325121 -0.0425266 -0.0247315 -0.5837614 14 Se -2.1694227 -0.4090709 -0.1754975 -0.3833070 -1.5002333 -0.1610535 -0.0001548 -0.0491949 -0.5837614 15 Se -2.0106404 0.4749800 0.2272252 0.5007439 -1.6590157 -0.0714586 0.0426814 0.0244634 -0.5837614 16 Se -1.3244210 -0.1045550 -0.0517276 -0.0787911 -2.3452351 0.2325121 -0.0425266 0.0247315 -0.5837614 17 Ag 1.5945765 0.0000000 -0.0000000 0.0000000 1.5945765 -0.0000000 -0.0000000 -0.0000000 0.9230479 18 Ag 1.5945765 0.0000000 -0.0000000 0.0000000 1.5945765 -0.0000000 -0.0000000 -0.0000000 0.9230479 19 Er 3.8460436 0.0000000 -0.0000000 0.0000000 3.8460436 -0.0000000 -0.0000000 -0.0000000 1.8508107 20 Er 3.8460436 0.0000000 -0.0000000 0.0000000 3.8460436 -0.0000000 -0.0000000 -0.0000000 1.8508107 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: -0.00000018 (xxy) -0.00000018 (xxy) -0.00000018 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000015 (xy) 0.00000015 (xy) 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 00:16:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:16:06]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31c (163) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.506708953098284 0.000000000000000 0.000000000000000 b -3.253354476549142 5.634975248414763 0.000000000000000 c 0.000000000000000 0.000000000000000 13.428580430000000 Atomic positions (fractional): 1 P 0.66666666666667 0.33333333333333 0.33407856553003 30.974 2 P 0.66666666666667 0.33333333333333 0.16592143446997 30.974 3 P 0.33333333333333 0.66666666666667 0.66592143446997 30.974 4 P 0.33333333333333 0.66666666666667 0.83407856553003 30.974 5 Se 0.01463025618285 0.67366078295640 0.88344156778533 78.960 6 Se 0.65903052677354 0.98536974381715 0.88344156778533 78.960 7 Se 0.32633921704360 0.34096947322646 0.88344156778533 78.960 8 Se 0.65903052677354 0.67366078295640 0.61655843221467 78.960 9 Se 0.32633921704360 0.98536974381715 0.61655843221467 78.960 10 Se 0.01463025618285 0.34096947322646 0.61655843221467 78.960 11 Se 0.98536974381715 0.32633921704360 0.11655843221467 78.960 12 Se 0.34096947322646 0.01463025618285 0.11655843221467 78.960 13 Se 0.67366078295640 0.65903052677354 0.11655843221467 78.960 14 Se 0.34096947322646 0.32633921704360 0.38344156778533 78.960 15 Se 0.67366078295640 0.01463025618285 0.38344156778533 78.960 16 Se 0.98536974381715 0.65903052677354 0.38344156778533 78.960 17 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 18 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 19 Er 0.00000000000000 0.00000000000000 0.25000000000000 167.259 20 Er 0.00000000000000 0.00000000000000 0.75000000000000 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.013417906196567 0.000000000000000 0.000000000000000 b -6.506708953098284 11.269950496829527 0.000000000000000 c 0.000000000000000 0.000000000000000 13.428580430000000 Atomic positions (fractional): 1 P 0.33333333333333 0.16666666666667 0.33407856553003 30.974 > 1 2 P 0.83333333333333 0.16666666666667 0.33407856553003 30.974 > 1 3 P 0.33333333333333 0.66666666666667 0.33407856553003 30.974 > 1 4 P 0.83333333333333 0.66666666666667 0.33407856553003 30.974 > 1 5 P 0.33333333333333 0.16666666666667 0.16592143446997 30.974 > 5 6 P 0.83333333333333 0.16666666666667 0.16592143446997 30.974 > 5 7 P 0.33333333333333 0.66666666666667 0.16592143446997 30.974 > 5 8 P 0.83333333333333 0.66666666666667 0.16592143446997 30.974 > 5 9 P 0.16666666666667 0.33333333333333 0.66592143446997 30.974 > 9 10 P 0.66666666666667 0.33333333333333 0.66592143446997 30.974 > 9 11 P 0.16666666666667 0.83333333333333 0.66592143446997 30.974 > 9 12 P 0.66666666666667 0.83333333333333 0.66592143446997 30.974 > 9 13 P 0.16666666666667 0.33333333333333 0.83407856553003 30.974 > 13 14 P 0.66666666666667 0.33333333333333 0.83407856553003 30.974 > 13 15 P 0.16666666666667 0.83333333333333 0.83407856553003 30.974 > 13 16 P 0.66666666666667 0.83333333333333 0.83407856553003 30.974 > 13 17 Se 0.00731512809143 0.33683039147820 0.88344156778533 78.960 > 17 18 Se 0.50731512809143 0.33683039147820 0.88344156778533 78.960 > 17 19 Se 0.00731512809143 0.83683039147820 0.88344156778533 78.960 > 17 20 Se 0.50731512809143 0.83683039147820 0.88344156778533 78.960 > 17 21 Se 0.32951526338677 0.49268487190857 0.88344156778533 78.960 > 21 22 Se 0.82951526338677 0.49268487190857 0.88344156778533 78.960 > 21 23 Se 0.32951526338677 0.99268487190857 0.88344156778533 78.960 > 21 24 Se 0.82951526338677 0.99268487190857 0.88344156778533 78.960 > 21 25 Se 0.16316960852180 0.17048473661323 0.88344156778533 78.960 > 25 26 Se 0.66316960852180 0.17048473661323 0.88344156778533 78.960 > 25 27 Se 0.16316960852180 0.67048473661323 0.88344156778533 78.960 > 25 28 Se 0.66316960852180 0.67048473661323 0.88344156778533 78.960 > 25 29 Se 0.32951526338677 0.33683039147820 0.61655843221467 78.960 > 29 30 Se 0.82951526338677 0.33683039147820 0.61655843221467 78.960 > 29 31 Se 0.32951526338677 0.83683039147820 0.61655843221467 78.960 > 29 32 Se 0.82951526338677 0.83683039147820 0.61655843221467 78.960 > 29 33 Se 0.16316960852180 0.49268487190857 0.61655843221467 78.960 > 33 34 Se 0.66316960852180 0.49268487190857 0.61655843221467 78.960 > 33 35 Se 0.16316960852180 0.99268487190857 0.61655843221467 78.960 > 33 36 Se 0.66316960852180 0.99268487190857 0.61655843221467 78.960 > 33 37 Se 0.00731512809143 0.17048473661323 0.61655843221467 78.960 > 37 38 Se 0.50731512809143 0.17048473661323 0.61655843221467 78.960 > 37 39 Se 0.00731512809143 0.67048473661323 0.61655843221467 78.960 > 37 40 Se 0.50731512809143 0.67048473661323 0.61655843221467 78.960 > 37 41 Se 0.49268487190857 0.16316960852180 0.11655843221467 78.960 > 41 42 Se 0.99268487190857 0.16316960852180 0.11655843221467 78.960 > 41 43 Se 0.49268487190857 0.66316960852180 0.11655843221467 78.960 > 41 44 Se 0.99268487190857 0.66316960852180 0.11655843221467 78.960 > 41 45 Se 0.17048473661323 0.00731512809143 0.11655843221467 78.960 > 45 46 Se 0.67048473661323 0.00731512809143 0.11655843221467 78.960 > 45 47 Se 0.17048473661323 0.50731512809143 0.11655843221467 78.960 > 45 48 Se 0.67048473661323 0.50731512809143 0.11655843221467 78.960 > 45 49 Se 0.33683039147820 0.32951526338677 0.11655843221467 78.960 > 49 50 Se 0.83683039147820 0.32951526338677 0.11655843221467 78.960 > 49 51 Se 0.33683039147820 0.82951526338677 0.11655843221467 78.960 > 49 52 Se 0.83683039147820 0.82951526338677 0.11655843221467 78.960 > 49 53 Se 0.17048473661323 0.16316960852180 0.38344156778533 78.960 > 53 54 Se 0.67048473661323 0.16316960852180 0.38344156778533 78.960 > 53 55 Se 0.17048473661323 0.66316960852180 0.38344156778533 78.960 > 53 56 Se 0.67048473661323 0.66316960852180 0.38344156778533 78.960 > 53 57 Se 0.33683039147820 0.00731512809143 0.38344156778533 78.960 > 57 58 Se 0.83683039147820 0.00731512809143 0.38344156778533 78.960 > 57 59 Se 0.33683039147820 0.50731512809143 0.38344156778533 78.960 > 57 60 Se 0.83683039147820 0.50731512809143 0.38344156778533 78.960 > 57 61 Se 0.49268487190857 0.32951526338677 0.38344156778533 78.960 > 61 62 Se 0.99268487190857 0.32951526338677 0.38344156778533 78.960 > 61 63 Se 0.49268487190857 0.82951526338677 0.38344156778533 78.960 > 61 64 Se 0.99268487190857 0.82951526338677 0.38344156778533 78.960 > 61 65 Ag 0.16666666666667 0.33333333333333 0.25000000000000 107.868 > 65 66 Ag 0.66666666666667 0.33333333333333 0.25000000000000 107.868 > 65 67 Ag 0.16666666666667 0.83333333333333 0.25000000000000 107.868 > 65 68 Ag 0.66666666666667 0.83333333333333 0.25000000000000 107.868 > 65 69 Ag 0.33333333333333 0.16666666666667 0.75000000000000 107.868 > 69 70 Ag 0.83333333333333 0.16666666666667 0.75000000000000 107.868 > 69 71 Ag 0.33333333333333 0.66666666666667 0.75000000000000 107.868 > 69 72 Ag 0.83333333333333 0.66666666666667 0.75000000000000 107.868 > 69 73 Er 0.00000000000000 0.00000000000000 0.25000000000000 167.259 > 73 74 Er 0.50000000000000 0.00000000000000 0.25000000000000 167.259 > 73 75 Er 0.00000000000000 0.50000000000000 0.25000000000000 167.259 > 73 76 Er 0.50000000000000 0.50000000000000 0.25000000000000 167.259 > 73 77 Er 0.00000000000000 0.00000000000000 0.75000000000000 167.259 > 77 78 Er 0.50000000000000 0.00000000000000 0.75000000000000 167.259 > 77 79 Er 0.00000000000000 0.50000000000000 0.75000000000000 167.259 > 77 80 Er 0.50000000000000 0.50000000000000 0.75000000000000 167.259 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.6761313 0.0000000 0.0000000 0.0000000 9.6761313 0.0000000 0.0000000 0.0000000 6.4870213 -------------------------- Born effective charges -------------------------- 1 P 2.7841740 -0.3873244 -0.0000000 0.3873244 2.7841740 -0.0000000 -0.0000000 -0.0000000 0.3643548 2 P 2.7841740 0.3873244 -0.0000000 -0.3873244 2.7841740 -0.0000000 -0.0000000 -0.0000000 0.3643548 3 P 2.7841740 -0.3873244 -0.0000000 0.3873244 2.7841740 -0.0000000 -0.0000000 -0.0000000 0.3643548 4 P 2.7841740 0.3873244 -0.0000000 -0.3873244 2.7841740 -0.0000000 -0.0000000 -0.0000000 0.3643548 5 Se -2.1694227 0.4090709 -0.1754975 0.3833070 -1.5002333 0.1610535 -0.0001548 0.0491949 -0.5837614 6 Se -2.0106404 -0.4749800 0.2272252 -0.5007439 -1.6590157 0.0714586 0.0426814 -0.0244634 -0.5837614 7 Se -1.3244210 0.1045550 -0.0517276 0.0787911 -2.3452351 -0.2325121 -0.0425266 -0.0247315 -0.5837614 8 Se -2.1694227 -0.4090709 -0.1754975 -0.3833070 -1.5002333 -0.1610535 -0.0001548 -0.0491949 -0.5837614 9 Se -2.0106404 0.4749800 0.2272252 0.5007439 -1.6590157 -0.0714586 0.0426814 0.0244634 -0.5837614 10 Se -1.3244210 -0.1045550 -0.0517276 -0.0787911 -2.3452351 0.2325121 -0.0425266 0.0247315 -0.5837614 11 Se -2.1694227 0.4090709 -0.1754975 0.3833070 -1.5002333 0.1610535 -0.0001548 0.0491949 -0.5837614 12 Se -2.0106404 -0.4749800 0.2272252 -0.5007439 -1.6590157 0.0714586 0.0426814 -0.0244634 -0.5837614 13 Se -1.3244210 0.1045550 -0.0517276 0.0787911 -2.3452351 -0.2325121 -0.0425266 -0.0247315 -0.5837614 14 Se -2.1694227 -0.4090709 -0.1754975 -0.3833070 -1.5002333 -0.1610535 -0.0001548 -0.0491949 -0.5837614 15 Se -2.0106404 0.4749800 0.2272252 0.5007439 -1.6590157 -0.0714586 0.0426814 0.0244634 -0.5837614 16 Se -1.3244210 -0.1045550 -0.0517276 -0.0787911 -2.3452351 0.2325121 -0.0425266 0.0247315 -0.5837614 17 Ag 1.5945765 0.0000000 -0.0000000 0.0000000 1.5945765 -0.0000000 -0.0000000 -0.0000000 0.9230479 18 Ag 1.5945765 0.0000000 -0.0000000 0.0000000 1.5945765 -0.0000000 -0.0000000 -0.0000000 0.9230479 19 Er 3.8460436 0.0000000 -0.0000000 0.0000000 3.8460436 -0.0000000 -0.0000000 -0.0000000 1.8508107 20 Er 3.8460436 0.0000000 -0.0000000 0.0000000 3.8460436 -0.0000000 -0.0000000 -0.0000000 1.8508107 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000018 (xxy) -0.00000018 (xxy) -0.00000018 (xyx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.53, Number of G-points: 309, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/43) ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.386 ( 0.000 0.000 0.000) 0.000 0.419 ( 0.000 0.000 0.000) 0.000 0.486 ( 0.000 0.000 0.000) 0.000 0.486 ( 0.000 0.000 0.000) 0.000 0.566 ( 0.000 0.000 0.000) 0.000 0.566 ( 0.000 0.000 0.000) 0.000 0.718 ( 0.000 0.000 0.000) 0.000 0.718 ( 0.000 0.000 0.000) 0.000 0.957 ( 0.000 0.000 0.000) 0.000 1.843 ( 0.000 0.000 0.000) 0.000 1.843 ( 0.000 0.000 0.000) 0.000 1.948 ( 0.000 0.000 0.000) 0.000 1.948 ( 0.000 0.000 0.000) 0.000 2.127 ( 0.000 0.000 0.000) 0.000 2.250 ( 0.000 0.000 0.000) 0.000 2.632 ( 0.000 0.000 0.000) 0.000 2.632 ( 0.000 0.000 0.000) 0.000 2.652 ( 0.000 0.000 0.000) 0.000 2.652 ( 0.000 0.000 0.000) 0.000 2.840 ( 0.000 0.000 0.000) 0.000 2.853 ( 0.000 0.000 0.000) 0.000 3.300 ( 0.000 0.000 0.000) 0.000 3.300 ( 0.000 0.000 0.000) 0.000 3.322 ( 0.000 0.000 0.000) 0.000 3.322 ( 0.000 0.000 0.000) 0.000 3.568 ( 0.000 0.000 0.000) 0.000 3.615 ( 0.000 0.000 0.000) 0.000 3.819 ( 0.000 0.000 0.000) 0.000 3.819 ( 0.000 0.000 0.000) 0.000 3.880 ( 0.000 0.000 0.000) 0.000 3.880 ( 0.000 0.000 0.000) 0.000 4.333 ( 0.000 0.000 0.000) 0.000 4.420 ( 0.000 0.000 0.000) 0.000 4.495 ( 0.000 0.000 0.000) 0.000 4.495 ( 0.000 0.000 0.000) 0.000 4.581 ( 0.000 0.000 0.000) 0.000 4.581 ( 0.000 0.000 0.000) 0.000 4.895 ( 0.000 0.000 0.000) 0.000 4.895 ( 0.000 0.000 0.000) 0.000 4.976 ( 0.000 0.000 0.000) 0.000 4.976 ( 0.000 0.000 0.000) 0.000 5.878 ( 0.000 0.000 0.000) 0.000 5.903 ( 0.000 0.000 0.000) 0.000 6.313 ( 0.000 0.000 0.000) 0.000 6.343 ( 0.000 0.000 0.000) 0.000 8.930 ( 0.000 0.000 0.000) 0.000 8.935 ( 0.000 0.000 0.000) 0.000 12.732 ( 0.000 0.000 0.000) 0.000 12.732 ( 0.000 0.000 0.000) 0.000 12.780 ( 0.000 0.000 0.000) 0.000 12.780 ( 0.000 0.000 0.000) 0.000 12.994 ( 0.000 0.000 0.000) 0.000 12.994 ( 0.000 0.000 0.000) 0.000 13.002 ( 0.000 0.000 0.000) 0.000 13.002 ( 0.000 0.000 0.000) 0.000 13.748 ( 0.000 0.000 0.000) 0.000 13.814 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/43) ======================= q-point: ( 0.11 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.077 ( 2.949 1.702 0.000) 3.405 0.299 ( 8.394 4.846 0.000) 9.692 0.419 ( -0.534 -0.308 0.000) 0.616 0.447 ( 2.616 1.510 0.000) 3.020 0.507 ( 5.190 2.997 0.000) 5.993 0.525 ( 9.133 5.273 0.000) 10.546 0.602 ( 9.126 5.269 0.000) 10.538 0.638 ( 7.653 4.418 0.000) 8.837 0.778 ( 15.378 8.879 0.000) 17.757 0.830 ( 7.911 4.567 0.000) 9.134 0.952 ( 17.189 9.924 0.000) 19.848 0.955 ( 0.834 0.481 0.000) 0.963 1.887 ( 2.503 1.445 0.000) 2.890 1.908 ( 1.609 0.929 0.000) 1.858 1.919 ( -2.310 -1.334 0.000) 2.667 1.963 ( 1.072 0.619 0.000) 1.238 2.154 ( 2.041 1.179 0.000) 2.357 2.211 ( -2.716 -1.568 0.000) 3.136 2.574 ( -4.898 -2.828 0.000) 5.656 2.642 ( -4.346 -2.509 0.000) 5.018 2.674 ( 3.192 1.843 0.000) 3.686 2.686 ( 2.926 1.690 0.000) 3.379 2.875 ( 1.241 0.717 0.000) 1.433 2.896 ( 3.370 1.945 0.000) 3.891 3.264 ( -2.722 -1.571 0.000) 3.143 3.305 ( -1.377 -0.795 0.000) 1.590 3.312 ( -1.350 -0.780 0.000) 1.559 3.383 ( -0.498 -0.287 0.000) 0.575 3.515 ( -3.779 -2.182 0.000) 4.364 3.549 ( -4.922 -2.842 0.000) 5.684 3.849 ( 2.078 1.200 0.000) 2.400 3.858 ( -0.044 -0.025 0.000) 0.050 3.894 ( 0.959 0.554 0.000) 1.108 3.895 ( 1.123 0.648 0.000) 1.296 4.345 ( 1.003 0.579 0.000) 1.158 4.401 ( -1.139 -0.658 0.000) 1.316 4.527 ( 1.625 0.938 0.000) 1.877 4.537 ( 3.323 1.918 0.000) 3.837 4.575 ( -0.420 -0.242 0.000) 0.485 4.606 ( 1.893 1.093 0.000) 2.186 4.902 ( 0.677 0.391 0.000) 0.781 4.974 ( -0.048 -0.028 0.000) 0.056 4.990 ( 1.058 0.611 0.000) 1.222 5.158 ( -1.060 -0.612 0.000) 1.223 5.834 ( -3.740 -2.159 0.000) 4.318 5.855 ( -4.166 -2.406 0.000) 4.811 6.305 ( -0.718 -0.414 0.000) 0.829 6.325 ( -1.399 -0.808 0.000) 1.615 8.922 ( -0.631 -0.364 0.000) 0.729 8.932 ( -0.273 -0.158 0.000) 0.315 12.767 ( 2.936 1.695 0.000) 3.390 12.814 ( 2.875 1.660 0.000) 3.320 12.860 ( 6.436 3.716 0.000) 7.432 12.987 ( 0.126 0.073 0.000) 0.146 13.016 ( 2.777 1.603 0.000) 3.206 13.041 ( 2.320 1.339 0.000) 2.679 13.074 ( 5.185 2.994 0.000) 5.987 13.232 ( 2.075 1.198 0.000) 2.395 13.750 ( 0.171 0.099 0.000) 0.198 13.808 ( -0.444 -0.257 0.000) 0.513 ======================= Grid point 2 (3/43) ======================= q-point: ( 0.22 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.175 ( 5.755 3.322 0.000) 6.645 0.400 ( -0.101 -0.058 0.000) 0.117 0.438 ( 4.403 2.542 0.000) 5.084 0.465 ( 1.838 1.061 0.000) 2.123 0.642 ( 3.792 2.189 0.000) 4.379 0.687 ( 8.384 4.840 0.000) 9.681 0.699 ( 2.279 1.316 0.000) 2.632 0.903 ( 12.777 7.377 0.000) 14.753 0.940 ( 2.465 1.423 0.000) 2.846 1.081 ( 8.448 4.877 0.000) 9.755 1.264 ( 19.887 11.482 0.000) 22.964 1.352 ( 15.746 9.091 0.000) 18.182 1.825 ( -4.662 -2.691 0.000) 5.383 1.916 ( -2.088 -1.206 0.000) 2.411 1.937 ( -0.009 -0.005 0.000) 0.010 1.981 ( 0.601 0.347 0.000) 0.694 2.156 ( 0.034 0.019 0.000) 0.039 2.218 ( 2.193 1.266 0.000) 2.533 2.494 ( -1.021 -0.589 0.000) 1.178 2.551 ( -2.472 -1.427 0.000) 2.855 2.745 ( 2.641 1.525 0.000) 3.049 2.776 ( 4.326 2.498 0.000) 4.996 2.892 ( 0.173 0.100 0.000) 0.200 2.956 ( 1.640 0.947 0.000) 1.894 3.188 ( -3.867 -2.232 0.000) 4.465 3.243 ( -4.680 -2.702 0.000) 5.404 3.265 ( -1.956 -1.129 0.000) 2.259 3.357 ( -1.741 -1.005 0.000) 2.010 3.435 ( -2.439 -1.408 0.000) 2.816 3.450 ( -2.765 -1.596 0.000) 3.193 3.862 ( 0.428 0.247 0.000) 0.495 3.898 ( 2.164 1.249 0.000) 2.498 3.919 ( 1.195 0.690 0.000) 1.380 3.925 ( 1.389 0.802 0.000) 1.604 4.359 ( -0.331 -0.191 0.000) 0.382 4.399 ( 1.276 0.737 0.000) 1.474 4.553 ( 0.130 0.075 0.000) 0.150 4.581 ( 1.660 0.959 0.000) 1.917 4.619 ( 3.209 1.853 0.000) 3.705 4.651 ( 1.901 1.098 0.000) 2.195 4.925 ( 1.238 0.715 0.000) 1.430 4.982 ( 1.021 0.589 0.000) 1.179 5.009 ( 0.327 0.189 0.000) 0.377 5.121 ( -2.159 -1.247 0.000) 2.493 5.714 ( -6.643 -3.835 0.000) 7.670 5.723 ( -7.000 -4.041 0.000) 8.083 6.282 ( -1.288 -0.744 0.000) 1.487 6.288 ( -1.646 -0.950 0.000) 1.900 8.909 ( -0.357 -0.206 0.000) 0.412 8.925 ( -0.294 -0.170 0.000) 0.339 12.855 ( 4.442 2.565 0.000) 5.129 12.899 ( 4.263 2.461 0.000) 4.922 12.998 ( 0.780 0.451 0.000) 0.901 13.033 ( 7.864 4.540 0.000) 9.081 13.093 ( 1.997 1.153 0.000) 2.306 13.108 ( 4.883 2.819 0.000) 5.639 13.217 ( 6.814 3.934 0.000) 7.868 13.295 ( 3.265 1.885 0.000) 3.770 13.756 ( 0.392 0.226 0.000) 0.452 13.796 ( -0.548 -0.317 0.000) 0.633 ======================= Grid point 3 (4/43) ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.300 ( 4.585 2.647 0.000) 5.294 0.422 ( 1.123 0.648 0.000) 1.297 0.505 ( 4.234 2.445 0.000) 4.890 0.592 ( 7.283 4.205 0.000) 8.409 0.706 ( 1.824 1.053 0.000) 2.106 0.737 ( 1.055 0.609 0.000) 1.218 0.868 ( 6.961 4.019 0.000) 8.038 0.990 ( 1.686 0.973 0.000) 1.946 1.130 ( 6.085 3.513 0.000) 7.027 1.243 ( 5.291 3.055 0.000) 6.110 1.528 ( 2.753 1.590 0.000) 3.179 1.625 ( 6.618 3.821 0.000) 7.642 1.721 ( -4.202 -2.426 0.000) 4.852 1.817 ( -4.904 -2.831 0.000) 5.662 1.934 ( 2.002 1.156 0.000) 2.312 2.004 ( 1.621 0.936 0.000) 1.872 2.196 ( 2.510 1.449 0.000) 2.898 2.257 ( 1.197 0.691 0.000) 1.382 2.536 ( 4.200 2.425 0.000) 4.849 2.577 ( 4.737 2.735 0.000) 5.470 2.788 ( 1.357 0.783 0.000) 1.567 2.854 ( 1.877 1.084 0.000) 2.167 2.880 ( -1.281 -0.740 0.000) 1.479 2.965 ( -0.967 -0.558 0.000) 1.116 3.077 ( -5.063 -2.923 0.000) 5.846 3.150 ( -3.036 -1.753 0.000) 3.506 3.229 ( -0.950 -0.549 0.000) 1.097 3.310 ( -2.179 -1.258 0.000) 2.516 3.414 ( 0.176 0.102 0.000) 0.203 3.426 ( 0.220 0.127 0.000) 0.254 3.877 ( 0.841 0.486 0.000) 0.971 3.945 ( 1.044 0.603 0.000) 1.205 3.947 ( 2.070 1.195 0.000) 2.390 3.956 ( 1.311 0.757 0.000) 1.514 4.352 ( 0.006 0.004 0.000) 0.007 4.425 ( 0.591 0.341 0.000) 0.682 4.560 ( 0.808 0.466 0.000) 0.933 4.629 ( 2.176 1.256 0.000) 2.513 4.666 ( 1.189 0.686 0.000) 1.373 4.692 ( 1.428 0.825 0.000) 1.649 4.953 ( 1.231 0.711 0.000) 1.422 5.000 ( -1.090 -0.629 0.000) 1.258 5.021 ( 2.110 1.218 0.000) 2.436 5.064 ( -2.656 -1.534 0.000) 3.067 5.543 ( -7.594 -4.385 0.000) 8.769 5.564 ( -6.611 -3.817 0.000) 7.633 6.249 ( -1.322 -0.763 0.000) 1.526 6.258 ( -1.053 -0.608 0.000) 1.216 8.907 ( 0.104 0.060 0.000) 0.120 8.919 ( -0.175 -0.101 0.000) 0.202 12.952 ( 3.753 2.167 0.000) 4.334 12.985 ( 2.528 1.460 0.000) 2.919 13.025 ( 1.984 1.145 0.000) 2.290 13.127 ( 1.067 0.616 0.000) 1.232 13.190 ( 5.550 3.204 0.000) 6.409 13.217 ( 4.285 2.474 0.000) 4.947 13.351 ( 4.030 2.327 0.000) 4.653 13.378 ( 4.230 2.442 0.000) 4.884 13.765 ( 0.237 0.137 0.000) 0.274 13.789 ( 0.140 0.081 0.000) 0.162 ======================= Grid point 4 (5/43) ======================= q-point: ( 0.44 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( 2.383 1.376 0.000) 2.751 0.424 ( -0.752 -0.434 0.000) 0.868 0.630 ( 5.164 2.982 0.000) 5.963 0.730 ( 0.433 0.250 0.000) 0.499 0.731 ( 3.017 1.742 0.000) 3.484 0.748 ( 0.103 0.060 0.000) 0.119 0.975 ( 2.043 1.180 0.000) 2.359 1.011 ( 0.720 0.416 0.000) 0.831 1.206 ( 1.719 0.992 0.000) 1.985 1.292 ( -0.754 -0.435 0.000) 0.871 1.508 ( -1.773 -1.024 0.000) 2.048 1.643 ( -2.080 -1.201 0.000) 2.402 1.662 ( -0.680 -0.392 0.000) 0.785 1.753 ( -0.755 -0.436 0.000) 0.872 2.012 ( 2.742 1.583 0.000) 3.166 2.042 ( 1.005 0.581 0.000) 1.161 2.240 ( 1.020 0.589 0.000) 1.178 2.275 ( 0.477 0.276 0.000) 0.551 2.653 ( 4.740 2.737 0.000) 5.474 2.699 ( 3.869 2.234 0.000) 4.468 2.814 ( 0.843 0.487 0.000) 0.973 2.840 ( -1.586 -0.915 0.000) 1.831 2.853 ( -1.099 -0.635 0.000) 1.269 2.919 ( -2.520 -1.455 0.000) 2.910 3.012 ( -0.774 -0.447 0.000) 0.893 3.098 ( -1.327 -0.766 0.000) 1.532 3.224 ( 0.305 0.176 0.000) 0.352 3.267 ( -1.319 -0.762 0.000) 1.523 3.425 ( 0.402 0.232 0.000) 0.464 3.437 ( 0.418 0.242 0.000) 0.483 3.895 ( 0.574 0.332 0.000) 0.663 3.961 ( 0.302 0.174 0.000) 0.348 3.976 ( 0.569 0.328 0.000) 0.657 3.989 ( 1.077 0.622 0.000) 1.243 4.358 ( 0.317 0.183 0.000) 0.366 4.426 ( -0.254 -0.147 0.000) 0.293 4.584 ( 0.868 0.501 0.000) 1.002 4.669 ( 1.056 0.610 0.000) 1.220 4.687 ( 0.755 0.436 0.000) 0.872 4.707 ( -0.021 -0.012 0.000) 0.024 4.972 ( -0.892 -0.515 0.000) 1.030 4.978 ( 0.729 0.421 0.000) 0.842 5.014 ( -1.403 -0.810 0.000) 1.620 5.062 ( 1.152 0.665 0.000) 1.330 5.406 ( -3.617 -2.088 0.000) 4.176 5.447 ( -2.996 -1.730 0.000) 3.459 6.228 ( -0.515 -0.297 0.000) 0.594 6.241 ( -0.386 -0.223 0.000) 0.446 8.911 ( 0.204 0.118 0.000) 0.236 8.916 ( -0.136 -0.079 0.000) 0.157 13.012 ( 0.759 0.438 0.000) 0.876 13.013 ( 1.030 0.595 0.000) 1.190 13.074 ( 1.412 0.815 0.000) 1.630 13.143 ( 0.342 0.197 0.000) 0.394 13.277 ( 1.988 1.148 0.000) 2.295 13.287 ( 1.581 0.913 0.000) 1.825 13.407 ( 1.203 0.694 0.000) 1.389 13.455 ( 1.840 1.062 0.000) 2.124 13.766 ( -0.049 -0.028 0.000) 0.056 13.800 ( 0.449 0.259 0.000) 0.519 ======================= Grid point 10 (6/43) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.253 ( 3.428 5.937 -4.187) 8.033 0.407 ( 0.527 0.913 0.834) 1.345 0.422 ( 2.494 4.320 0.124) 4.990 0.486 ( 1.270 2.199 0.114) 2.542 0.578 ( 2.160 3.742 -1.417) 4.547 0.642 ( 4.136 7.163 0.595) 8.293 0.674 ( 3.981 6.895 -0.884) 8.011 0.805 ( 6.199 10.736 2.099) 12.574 0.952 ( 0.824 1.428 2.305) 2.834 1.007 ( 6.025 10.435 -2.146) 12.239 1.143 ( 12.539 21.718 -0.040) 25.078 1.241 ( 9.239 16.002 0.016) 18.478 1.850 ( -2.771 -4.800 1.219) 5.675 1.908 ( -0.796 -1.379 -0.929) 1.844 1.951 ( 1.591 2.756 -0.693) 3.257 1.985 ( 0.891 1.543 0.410) 1.828 2.165 ( -1.184 -2.050 0.390) 2.399 2.186 ( 0.760 1.316 -0.379) 1.566 2.505 ( -1.491 -2.582 0.324) 2.999 2.573 ( -1.606 -2.781 -0.237) 3.220 2.743 ( 2.253 3.903 0.195) 4.511 2.754 ( 2.670 4.625 -0.044) 5.341 2.888 ( -0.040 -0.069 0.193) 0.209 2.923 ( 0.356 0.616 -0.169) 0.731 3.216 ( -1.581 -2.739 1.377) 3.449 3.265 ( -1.483 -2.569 -0.788) 3.070 3.308 ( -0.624 -1.081 0.228) 1.268 3.341 ( -1.831 -3.172 -1.654) 4.018 3.446 ( -2.415 -4.184 0.098) 4.832 3.469 ( -2.560 -4.434 0.556) 5.150 3.857 ( 0.116 0.201 -0.164) 0.284 3.879 ( 1.124 1.948 0.127) 2.253 3.915 ( 0.978 1.693 -0.777) 2.104 3.924 ( 0.863 1.494 1.142) 2.069 4.373 ( 1.250 2.166 0.260) 2.514 4.386 ( -0.288 -0.499 -0.717) 0.920 4.544 ( -0.494 -0.855 1.129) 1.500 4.555 ( 0.882 1.528 -0.320) 1.793 4.621 ( 2.484 4.302 1.252) 5.123 4.641 ( 1.191 2.062 -0.989) 2.578 4.911 ( 0.411 0.712 -1.043) 1.328 4.973 ( 0.079 0.137 0.710) 0.727 5.009 ( 0.525 0.908 -0.985) 1.439 5.138 ( -0.868 -1.504 0.752) 1.892 5.753 ( -3.424 -5.931 -0.089) 6.850 5.764 ( -3.790 -6.564 0.070) 7.580 6.290 ( -0.637 -1.103 -0.098) 1.278 6.298 ( -1.019 -1.765 0.075) 2.040 8.912 ( -0.269 -0.466 0.057) 0.541 8.927 ( -0.161 -0.279 -0.083) 0.332 12.832 ( 2.630 4.556 0.049) 5.261 12.874 ( 2.458 4.257 0.092) 4.916 12.983 ( 4.487 7.772 -0.308) 8.980 13.007 ( 0.660 1.143 0.180) 1.333 13.037 ( 1.403 2.430 -0.251) 2.817 13.125 ( 2.760 4.780 0.176) 5.523 13.159 ( 3.433 5.947 -0.295) 6.873 13.273 ( 1.609 2.786 0.223) 3.225 13.754 ( 0.184 0.318 0.001) 0.368 13.799 ( -0.351 -0.608 0.046) 0.703 ======================= Grid point 11 (7/43) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.357 ( -0.224 9.350 -2.618) 9.713 0.421 ( 1.347 2.249 0.851) 2.756 0.500 ( 1.405 3.922 0.458) 4.191 0.545 ( 3.367 5.578 -0.617) 6.544 0.667 ( 3.450 1.728 -0.599) 3.905 0.707 ( 2.273 0.242 0.765) 2.411 0.871 ( 3.402 12.387 -2.033) 13.006 0.984 ( 1.636 2.432 1.626) 3.352 1.060 ( 9.250 8.456 0.723) 12.554 1.204 ( 5.111 7.708 -0.451) 9.259 1.481 ( 6.240 7.357 0.185) 9.648 1.520 ( 10.389 7.579 0.314) 12.864 1.740 ( -3.568 -5.707 1.211) 6.839 1.823 ( -3.097 -6.577 -1.630) 7.450 1.972 ( -2.928 1.033 1.314) 3.372 2.001 ( 0.329 0.853 -0.748) 1.182 2.169 ( 2.141 1.735 0.473) 2.796 2.219 ( 2.824 0.084 -0.334) 2.845 2.518 ( 2.237 3.559 0.469) 4.229 2.561 ( 0.993 2.628 -0.497) 2.853 2.803 ( -0.651 3.498 -0.205) 3.564 2.837 ( 1.911 2.737 0.048) 3.338 2.873 ( 0.549 -2.063 -0.017) 2.135 2.923 ( 1.476 -3.481 0.088) 3.782 3.159 ( -4.492 -0.858 0.471) 4.597 3.186 ( -3.236 -2.703 -0.302) 4.227 3.255 ( -2.962 -0.094 -0.647) 3.033 3.314 ( 0.439 -2.555 -0.288) 2.609 3.376 ( 0.092 -4.544 0.130) 4.547 3.398 ( -0.520 -3.903 0.329) 3.951 3.866 ( 0.612 0.303 -0.013) 0.683 3.925 ( 1.777 1.789 0.168) 2.527 3.949 ( 0.832 2.105 -0.708) 2.372 3.954 ( 0.754 1.733 0.727) 2.025 4.378 ( -1.077 1.975 -1.051) 2.483 4.425 ( 1.301 2.047 0.947) 2.604 4.534 ( 0.976 -1.111 0.163) 1.488 4.586 ( 1.884 0.023 0.298) 1.908 4.675 ( 0.445 2.395 -0.446) 2.476 4.704 ( 1.621 4.192 0.872) 4.578 4.931 ( 1.257 0.062 -0.784) 1.483 4.986 ( 1.270 -0.022 0.469) 1.354 5.016 ( -0.316 0.173 -1.064) 1.123 5.098 ( -2.111 -1.224 0.675) 2.532 5.608 ( -6.061 -6.644 0.055) 8.994 5.615 ( -5.194 -6.547 -0.006) 8.357 6.262 ( -1.207 -1.196 0.016) 1.699 6.266 ( -0.846 -1.215 -0.040) 1.481 8.907 ( -0.019 0.096 0.077) 0.125 8.922 ( -0.168 -0.043 -0.047) 0.180 12.931 ( 3.046 4.835 0.318) 5.723 12.966 ( 2.868 3.988 -0.587) 4.947 13.030 ( 0.241 2.667 0.664) 2.759 13.100 ( 3.170 1.452 -0.744) 3.565 13.137 ( 5.012 5.202 0.283) 7.229 13.206 ( 1.263 4.986 -0.213) 5.147 13.293 ( 5.536 3.587 -0.486) 6.615 13.335 ( 2.754 1.873 0.542) 3.375 13.762 ( 0.339 0.364 0.036) 0.498 13.788 ( -0.227 -0.510 0.116) 0.570 ======================= Grid point 12 (8/43) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( -1.160 6.974 -0.936) 7.132 0.468 ( -0.623 3.779 0.035) 3.830 0.593 ( 4.028 6.139 1.517) 7.498 0.692 ( 4.980 4.759 -1.040) 6.966 0.718 ( 1.660 1.109 0.079) 1.998 0.735 ( 1.208 -0.453 -0.068) 1.292 0.996 ( -0.481 4.212 1.178) 4.400 1.039 ( 0.634 7.519 -0.983) 7.609 1.227 ( 1.606 6.039 0.083) 6.250 1.312 ( -0.199 4.128 -0.469) 4.159 1.535 ( -1.424 -0.448 0.070) 1.494 1.629 ( -2.441 -5.759 1.421) 6.415 1.669 ( 2.550 0.711 -0.750) 2.752 1.734 ( 0.021 -4.366 -0.154) 4.369 1.956 ( 2.148 -1.428 1.134) 2.818 2.013 ( 1.509 -0.669 -0.921) 1.890 2.231 ( 1.960 2.135 0.222) 2.907 2.268 ( 1.289 1.072 -0.294) 1.702 2.616 ( 3.406 4.867 0.287) 5.947 2.654 ( 4.027 3.918 -0.205) 5.622 2.800 ( 0.247 -0.766 -0.083) 0.809 2.841 ( 0.149 -0.374 -0.434) 0.591 2.885 ( -1.163 0.197 0.050) 1.180 2.918 ( 1.185 -1.573 0.120) 1.973 3.053 ( -5.172 -0.932 0.049) 5.256 3.120 ( -2.959 -1.302 -0.174) 3.238 3.227 ( -0.356 0.236 0.012) 0.427 3.280 ( -1.410 -1.636 0.003) 2.160 3.366 ( 3.231 -4.746 0.066) 5.742 3.379 ( 2.738 -4.700 -0.070) 5.440 3.883 ( 0.916 0.282 -0.129) 0.967 3.962 ( 0.628 1.260 0.081) 1.410 3.980 ( 0.485 1.403 0.222) 1.500 3.985 ( 0.606 2.123 -0.123) 2.211 4.387 ( -1.090 3.206 -1.122) 3.568 4.443 ( -0.753 1.249 1.498) 2.091 4.561 ( 1.872 0.703 -0.666) 2.107 4.617 ( 2.104 -1.016 0.949) 2.522 4.705 ( 0.269 2.378 -0.107) 2.396 4.752 ( -0.568 3.719 -0.208) 3.768 4.951 ( 1.411 -0.745 -0.186) 1.606 4.984 ( -1.071 -0.541 0.089) 1.204 5.024 ( 0.634 -0.349 -0.472) 0.864 5.056 ( -0.951 -0.042 0.294) 0.996 5.447 ( -5.051 -5.011 0.018) 7.115 5.474 ( -3.892 -4.949 0.055) 6.297 6.235 ( -0.812 -0.652 -0.094) 1.045 6.243 ( -0.477 -0.804 0.082) 0.939 8.911 ( 0.107 0.412 0.065) 0.431 8.920 ( -0.201 0.171 0.002) 0.264 13.016 ( 1.335 4.073 0.610) 4.329 13.021 ( 0.170 2.173 -0.988) 2.394 13.079 ( 0.996 4.027 0.595) 4.191 13.154 ( 0.754 2.379 -0.477) 2.541 13.246 ( 3.233 2.040 0.432) 3.847 13.266 ( 1.543 1.952 -0.519) 2.541 13.378 ( 2.341 0.323 0.423) 2.401 13.412 ( 3.956 0.642 -0.429) 4.031 13.767 ( -0.100 0.057 0.180) 0.214 13.788 ( 0.718 -0.283 0.103) 0.779 ======================= Grid point 13 (9/43) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( -2.669 4.622 -0.194) 5.341 0.476 ( -2.722 4.715 -0.658) 5.484 0.693 ( -1.600 2.771 0.778) 3.293 0.725 ( 0.314 -0.543 0.247) 0.674 0.735 ( 0.478 -0.829 0.372) 1.027 0.770 ( -1.096 1.898 0.281) 2.210 1.002 ( -0.773 1.340 2.222) 2.707 1.092 ( -4.107 7.114 -2.213) 8.507 1.283 ( -3.593 6.223 1.049) 7.262 1.288 ( -0.436 0.755 -2.034) 2.214 1.515 ( -0.913 1.582 0.321) 1.854 1.569 ( 2.487 -4.307 1.164) 5.108 1.683 ( -0.462 0.801 -1.392) 1.671 1.722 ( 1.427 -2.472 0.543) 2.905 1.976 ( 2.738 -4.742 1.072) 5.579 2.028 ( 1.131 -1.960 -0.879) 2.427 2.264 ( -0.821 1.422 -0.804) 1.828 2.278 ( -0.002 0.004 0.519) 0.519 2.685 ( 0.050 -0.086 0.239) 0.258 2.696 ( 1.051 -1.821 -0.059) 2.103 2.837 ( -0.754 1.306 -0.223) 1.525 2.844 ( -0.664 1.150 -0.363) 1.377 2.875 ( -1.463 2.533 0.219) 2.934 2.892 ( 0.264 -0.457 0.318) 0.616 2.997 ( 0.456 -0.791 -0.147) 0.925 3.083 ( 0.339 -0.588 -0.235) 0.718 3.231 ( -0.226 0.392 0.317) 0.552 3.254 ( 0.437 -0.757 -0.211) 0.899 3.372 ( 2.845 -4.928 0.504) 5.713 3.381 ( 3.142 -5.441 -0.494) 6.302 3.895 ( 0.140 -0.243 -0.213) 0.353 3.972 ( -0.509 0.881 0.106) 1.023 3.993 ( -0.691 1.196 -0.128) 1.387 4.001 ( -0.305 0.529 0.257) 0.663 4.395 ( -1.830 3.170 -1.000) 3.795 4.441 ( -0.821 1.422 1.218) 2.044 4.585 ( -0.252 0.436 -0.436) 0.666 4.631 ( 1.028 -1.780 1.199) 2.380 4.723 ( -1.051 1.820 -0.025) 2.102 4.763 ( -1.589 2.752 -1.157) 3.382 4.960 ( 0.709 -1.228 0.210) 1.433 4.968 ( -0.203 0.351 0.365) 0.545 5.017 ( -0.322 0.558 0.040) 0.645 5.062 ( 0.390 -0.675 -0.332) 0.848 5.372 ( 0.713 -1.235 -0.132) 1.432 5.412 ( 1.012 -1.753 0.163) 2.030 6.224 ( 0.033 -0.057 -0.206) 0.216 6.235 ( 0.196 -0.339 0.199) 0.440 8.916 ( -0.177 0.307 0.052) 0.358 8.918 ( -0.174 0.302 0.026) 0.350 13.032 ( -0.942 1.632 -0.819) 2.055 13.048 ( -1.541 2.669 0.787) 3.181 13.111 ( -1.608 2.785 0.040) 3.216 13.172 ( -1.466 2.540 -0.275) 2.945 13.285 ( 0.163 -0.282 0.053) 0.330 13.288 ( 0.407 -0.705 -0.094) 0.820 13.399 ( 0.823 -1.425 0.541) 1.732 13.450 ( 0.916 -1.587 -0.648) 1.944 13.765 ( -0.013 0.023 0.253) 0.255 13.795 ( 0.401 -0.695 0.092) 0.808 ======================= Grid point 21 (10/43) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( 1.997 3.459 0.723) 4.059 0.491 ( 2.486 4.307 -0.997) 5.072 0.600 ( 3.643 6.310 1.996) 7.555 0.670 ( 3.500 6.063 -1.806) 7.230 0.704 ( 0.917 1.589 -0.796) 2.000 0.716 ( 0.887 1.537 0.592) 1.871 1.022 ( 0.741 1.284 3.239) 3.562 1.104 ( 5.225 9.051 -4.442) 11.356 1.233 ( 4.909 8.503 0.196) 9.820 1.356 ( 3.766 6.523 0.930) 7.589 1.546 ( 0.219 0.379 -0.054) 0.441 1.595 ( -2.300 -3.984 0.542) 4.632 1.652 ( 0.554 0.960 1.041) 1.521 1.697 ( -2.750 -4.763 -1.027) 5.595 1.934 ( -2.157 -3.737 1.673) 4.628 1.996 ( -0.642 -1.112 -1.302) 1.829 2.222 ( 1.672 2.896 0.820) 3.443 2.258 ( 1.646 2.851 -0.823) 3.393 2.619 ( 3.179 5.506 0.185) 6.361 2.640 ( 2.605 4.511 -0.122) 5.210 2.796 ( -1.579 -2.734 -0.343) 3.176 2.839 ( -0.777 -1.346 0.046) 1.555 2.889 ( 1.480 2.564 -0.099) 2.962 2.891 ( 0.263 0.455 -0.193) 0.560 3.116 ( -2.038 -3.530 -0.379) 4.093 3.155 ( -0.854 -1.479 0.873) 1.918 3.256 ( -1.139 -1.972 -0.722) 2.389 3.261 ( -1.055 -1.827 -1.409) 2.537 3.284 ( -1.900 -3.290 1.245) 3.998 3.315 ( -1.836 -3.180 0.310) 3.685 3.876 ( 0.410 0.710 -0.196) 0.843 3.962 ( 1.064 1.843 0.152) 2.134 3.984 ( 0.717 1.242 0.423) 1.495 3.993 ( 1.170 2.026 -0.308) 2.360 4.422 ( 1.243 2.153 -1.703) 3.013 4.459 ( 0.448 0.776 1.994) 2.186 4.545 ( 1.524 2.639 -1.179) 3.268 4.594 ( 0.560 0.970 1.478) 1.854 4.712 ( 0.719 1.245 0.470) 1.512 4.777 ( 1.451 2.513 -0.358) 2.924 4.933 ( 0.184 0.319 -0.312) 0.483 4.993 ( 0.393 0.680 -0.021) 0.786 5.012 ( -0.173 -0.299 -0.691) 0.772 5.069 ( -0.961 -1.665 0.404) 1.964 5.470 ( -3.966 -6.870 0.248) 7.937 5.481 ( -3.781 -6.548 -0.125) 7.562 6.240 ( -0.553 -0.957 0.293) 1.144 6.242 ( -0.603 -1.045 -0.313) 1.247 8.913 ( 0.240 0.416 0.098) 0.491 8.923 ( 0.060 0.103 -0.006) 0.119 13.030 ( 2.754 4.770 0.924) 5.585 13.034 ( 1.425 2.469 -1.823) 3.384 13.099 ( 2.391 4.141 1.755) 5.093 13.150 ( 1.975 3.421 -1.042) 4.086 13.223 ( 1.868 3.236 0.100) 3.738 13.279 ( 1.215 2.104 -0.353) 2.455 13.357 ( 1.619 2.805 -1.172) 3.444 13.361 ( 0.452 0.782 1.138) 1.453 13.770 ( 0.191 0.331 0.116) 0.400 13.778 ( -0.236 -0.409 0.257) 0.537 ======================= Grid point 22 (11/43) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( -0.634 4.213 -0.006) 4.261 0.552 ( -0.282 4.025 -0.242) 4.042 0.699 ( 0.589 -0.537 -0.035) 0.798 0.707 ( 1.356 0.237 0.641) 1.519 0.751 ( 2.046 5.875 1.237) 6.343 0.805 ( 0.984 4.304 -0.354) 4.429 1.024 ( -0.749 -0.005 4.769) 4.827 1.222 ( -0.413 7.174 -5.120) 8.823 1.330 ( -1.355 4.484 -1.290) 4.858 1.422 ( -3.147 5.298 1.415) 6.322 1.504 ( -0.849 -3.201 0.444) 3.341 1.543 ( 0.245 -0.249 -0.390) 0.524 1.668 ( 1.542 -1.782 0.936) 2.536 1.678 ( 0.997 -0.113 -0.800) 1.283 1.876 ( 1.360 -5.348 1.482) 5.713 1.979 ( 0.991 -2.397 -1.261) 2.884 2.269 ( 1.181 1.501 0.480) 1.969 2.289 ( -0.228 0.651 -0.761) 1.027 2.668 ( -0.122 -1.088 0.027) 1.095 2.679 ( 0.265 -0.087 0.014) 0.279 2.821 ( 2.817 2.618 0.549) 3.885 2.855 ( 1.787 1.727 -0.363) 2.512 2.901 ( 0.184 2.052 -0.579) 2.140 2.928 ( -0.111 2.569 0.112) 2.574 3.028 ( -4.873 -1.247 0.012) 5.030 3.093 ( -3.179 -1.649 0.090) 3.582 3.202 ( 1.572 -5.287 0.333) 5.526 3.224 ( 1.111 -4.718 -0.137) 4.849 3.274 ( 1.582 -2.075 -0.483) 2.654 3.292 ( 0.941 -1.880 0.297) 2.123 3.890 ( 0.376 0.387 -0.427) 0.688 3.990 ( 0.002 1.387 0.292) 1.417 4.004 ( 0.532 1.000 0.130) 1.140 4.016 ( -0.275 0.812 0.009) 0.857 4.454 ( -0.603 2.841 -1.359) 3.206 4.467 ( -0.364 1.103 1.049) 1.565 4.605 ( 0.781 3.389 -0.458) 3.508 4.619 ( 0.388 1.492 1.569) 2.200 4.728 ( 0.848 -0.410 1.033) 1.398 4.785 ( -0.595 -1.238 -2.120) 2.527 4.952 ( 0.556 1.388 1.248) 1.948 4.992 ( -1.276 1.320 -0.170) 1.844 5.021 ( 0.664 -0.014 -0.366) 0.758 5.045 ( 0.115 -0.972 -0.370) 1.046 5.360 ( -2.005 -3.413 -0.007) 3.958 5.381 ( -1.012 -4.131 0.114) 4.255 6.225 ( -0.337 -0.329 -0.161) 0.497 6.229 ( -0.025 -0.593 0.148) 0.612 8.921 ( 0.082 0.457 0.087) 0.473 8.925 ( -0.127 0.230 0.044) 0.266 13.065 ( -0.264 1.945 -1.633) 2.554 13.103 ( 0.004 4.349 1.408) 4.571 13.169 ( -0.096 4.676 0.431) 4.697 13.215 ( 0.979 3.127 -0.368) 3.297 13.265 ( 1.343 0.275 0.002) 1.371 13.290 ( -1.202 0.571 -0.384) 1.385 13.362 ( 0.772 -1.816 1.283) 2.354 13.400 ( 2.340 -1.739 -1.394) 3.232 13.768 ( -0.290 0.080 0.332) 0.448 13.779 ( 0.570 -0.556 0.209) 0.823 ======================= Grid point 31 (12/43) ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( -0.000 -0.000 0.042) 0.042 0.600 ( -0.000 -0.000 -0.060) 0.060 0.687 ( -0.234 -0.405 -0.010) 0.467 0.687 ( 0.234 0.405 -0.010) 0.467 0.849 ( -0.262 -0.454 0.471) 0.705 0.849 ( 0.262 0.454 0.471) 0.705 1.006 ( -0.000 -0.000 7.290) 7.290 1.295 ( -0.000 -0.000 -6.480) 6.480 1.398 ( -1.433 -2.482 -0.574) 2.922 1.398 ( 1.433 2.482 -0.574) 2.922 1.545 ( -0.823 -1.425 0.503) 1.721 1.545 ( 0.823 1.425 0.503) 1.721 1.664 ( -0.508 -0.880 0.006) 1.016 1.664 ( 0.508 0.880 0.006) 1.016 1.806 ( -0.000 -0.000 1.377) 1.377 1.947 ( -0.000 -0.000 -1.098) 1.098 2.289 ( -0.290 -0.502 -0.177) 0.606 2.289 ( 0.290 0.502 -0.177) 0.606 2.660 ( -0.405 -0.701 -0.058) 0.812 2.660 ( 0.405 0.701 -0.058) 0.812 2.843 ( -0.000 -0.000 1.458) 1.458 2.872 ( -0.000 -0.000 -1.229) 1.229 2.971 ( -1.297 -2.247 -0.488) 2.640 2.971 ( 1.297 2.247 -0.488) 2.640 3.036 ( -1.966 -3.405 0.530) 3.967 3.036 ( 1.966 3.405 0.530) 3.967 3.113 ( -0.000 -0.000 1.093) 1.093 3.149 ( -0.000 -0.000 -1.225) 1.225 3.274 ( -0.304 -0.527 0.014) 0.609 3.274 ( 0.304 0.527 0.014) 0.609 3.895 ( -0.000 -0.000 -0.575) 0.575 4.008 ( -0.000 -0.000 0.742) 0.742 4.017 ( -0.204 -0.354 -0.093) 0.419 4.017 ( 0.204 0.354 -0.093) 0.419 4.481 ( -0.001 -0.001 -0.221) 0.221 4.481 ( 0.001 0.001 -0.221) 0.221 4.656 ( -0.112 -0.194 0.506) 0.554 4.656 ( 0.112 0.194 0.506) 0.554 4.706 ( 0.000 0.000 2.393) 2.393 4.747 ( -0.000 -0.000 -3.092) 3.092 4.974 ( -0.000 -0.000 1.904) 1.904 5.022 ( -0.186 -0.321 -0.261) 0.454 5.022 ( 0.186 0.321 -0.261) 0.454 5.024 ( -0.000 -0.000 -1.237) 1.237 5.330 ( -0.316 -0.547 0.064) 0.635 5.330 ( 0.316 0.547 0.064) 0.635 6.222 ( -0.038 -0.065 -0.006) 0.076 6.222 ( 0.038 0.065 -0.006) 0.076 8.927 ( -0.045 -0.077 0.078) 0.119 8.927 ( 0.045 0.077 0.078) 0.119 13.086 ( -0.000 -0.000 -1.874) 1.874 13.159 ( -0.000 -0.000 2.158) 2.158 13.231 ( -0.007 -0.011 -0.334) 0.335 13.231 ( 0.007 0.011 -0.334) 0.335 13.292 ( -0.474 -0.820 -0.050) 0.949 13.292 ( 0.474 0.820 -0.050) 0.949 13.328 ( 0.000 0.000 2.385) 2.385 13.367 ( -0.000 -0.000 -2.670) 2.670 13.771 ( -0.116 -0.200 0.318) 0.393 13.771 ( 0.116 0.200 0.318) 0.393 ======================= Grid point 91 (13/43) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.220 ( 0.000 0.000 10.979) 10.979 0.220 ( 0.000 -0.000 10.979) 10.979 0.312 ( 0.000 0.000 10.951) 10.951 0.412 ( 0.000 0.000 -0.718) 0.718 0.439 ( 0.000 0.000 8.118) 8.118 0.469 ( 0.000 -0.000 -2.091) 2.091 0.469 ( 0.000 0.000 -2.091) 2.091 0.577 ( 0.000 -0.000 1.210) 1.210 0.577 ( -0.000 -0.000 1.210) 1.210 0.683 ( 0.000 0.000 -3.398) 3.398 0.683 ( 0.000 0.000 -3.398) 3.398 0.885 ( 0.000 0.000 -7.579) 7.579 1.860 ( -0.000 0.000 1.661) 1.661 1.860 ( -0.000 0.000 1.661) 1.661 1.934 ( 0.000 0.000 -1.454) 1.454 1.934 ( 0.000 0.000 -1.454) 1.454 2.205 ( 0.000 0.000 0.776) 0.776 2.242 ( 0.000 0.000 -0.772) 0.772 2.635 ( 0.000 0.000 0.248) 0.248 2.635 ( 0.000 0.000 0.248) 0.248 2.649 ( -0.000 0.000 -0.356) 0.356 2.649 ( 0.000 0.000 -0.356) 0.356 2.841 ( 0.000 0.000 0.108) 0.108 2.850 ( 0.000 0.000 -0.281) 0.281 3.304 ( 0.000 -0.000 0.429) 0.429 3.304 ( 0.000 0.000 0.429) 0.429 3.320 ( -0.000 0.000 -0.220) 0.220 3.320 ( 0.000 0.000 -0.220) 0.220 3.575 ( 0.000 0.000 0.793) 0.793 3.614 ( 0.000 0.000 -0.849) 0.849 3.826 ( -0.000 0.000 0.783) 0.783 3.826 ( 0.000 -0.000 0.783) 0.783 3.870 ( 0.000 0.000 -1.046) 1.046 3.870 ( 0.000 0.000 -1.046) 1.046 4.348 ( 0.000 -0.000 1.407) 1.407 4.409 ( 0.000 0.000 -1.183) 1.183 4.507 ( 0.000 0.000 1.247) 1.247 4.507 ( 0.000 0.000 1.247) 1.247 4.567 ( 0.000 0.000 -1.345) 1.345 4.567 ( 0.000 -0.000 -1.345) 1.345 4.908 ( 0.000 0.000 1.333) 1.333 4.908 ( 0.000 0.000 1.333) 1.333 4.965 ( 0.000 0.000 -1.097) 1.097 4.965 ( 0.000 0.000 -1.097) 1.097 5.908 ( 0.000 -0.000 0.485) 0.485 5.933 ( 0.000 0.000 -0.578) 0.578 6.318 ( 0.000 0.000 0.469) 0.469 6.339 ( 0.000 0.000 -0.405) 0.405 8.936 ( 0.000 0.000 0.616) 0.616 8.966 ( 0.000 0.000 -0.623) 0.623 12.739 ( 0.000 0.000 0.698) 0.698 12.739 ( 0.000 0.000 0.698) 0.698 12.773 ( 0.000 0.000 -0.727) 0.727 12.773 ( 0.000 0.000 -0.727) 0.727 12.995 ( -0.000 0.000 0.141) 0.141 12.995 ( 0.000 0.000 0.141) 0.141 13.001 ( 0.000 0.000 -0.111) 0.111 13.001 ( 0.000 -0.000 -0.111) 0.111 13.758 ( 0.000 -0.000 0.989) 0.989 13.804 ( 0.000 0.000 -0.977) 0.977 ======================= Grid point 92 (14/43) ======================= q-point: ( 0.11 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.212 ( 1.210 -5.140 9.312) 10.705 0.339 ( 3.652 4.707 3.261) 6.791 0.407 ( -0.532 -1.053 -1.163) 1.657 0.449 ( 1.064 -0.981 -0.422) 1.508 0.502 ( 7.522 4.581 1.295) 8.902 0.564 ( 6.395 0.485 1.058) 6.500 0.606 ( 6.515 6.143 1.297) 9.048 0.660 ( 6.170 9.365 2.505) 11.491 0.769 ( 8.132 2.679 -5.569) 10.214 0.807 ( 19.812 9.688 3.452) 22.322 0.864 ( 6.669 5.951 -5.680) 10.590 0.972 ( 13.759 6.907 -1.583) 15.477 1.893 ( 0.345 0.811 0.338) 0.945 1.899 ( 2.400 1.461 0.939) 2.963 1.941 ( -0.381 -0.345 0.446) 0.680 1.954 ( 1.571 0.984 -0.872) 2.049 2.163 ( 0.403 -0.477 0.889) 1.086 2.203 ( -2.666 -1.359 -0.849) 3.110 2.580 ( -4.383 -2.712 0.662) 5.197 2.623 ( -3.409 -1.861 -1.496) 4.162 2.676 ( 3.162 1.947 0.194) 3.719 2.685 ( 2.765 2.045 -0.157) 3.443 2.877 ( 1.492 1.138 0.239) 1.891 2.892 ( 3.247 1.600 -0.407) 3.643 3.268 ( -3.692 -0.116 0.513) 3.730 3.302 ( -1.276 -1.693 -0.868) 2.291 3.313 ( -0.939 0.105 0.759) 1.211 3.359 ( 1.907 -1.275 -1.686) 2.847 3.520 ( -3.941 -2.301 0.559) 4.598 3.547 ( -5.109 -2.462 -0.420) 5.687 3.846 ( 0.886 0.359 -0.106) 0.962 3.857 ( 1.771 0.872 0.299) 1.996 3.881 ( 1.288 0.085 -0.718) 1.478 3.897 ( 0.996 2.086 -0.522) 2.370 4.356 ( 0.619 0.528 1.011) 1.298 4.395 ( -0.606 -0.922 -0.646) 1.279 4.523 ( 1.856 0.383 0.074) 1.897 4.554 ( 2.153 2.140 0.988) 3.192 4.560 ( -0.551 2.217 -0.888) 2.451 4.604 ( 2.995 -0.095 -0.458) 3.031 4.912 ( 1.418 -1.355 1.002) 2.202 4.960 ( -0.624 0.938 -1.234) 1.671 4.991 ( 2.246 -0.163 0.004) 2.252 5.058 ( 3.785 3.919 -6.017) 8.117 5.858 ( -4.867 -2.876 1.049) 5.749 5.858 ( -4.341 -2.479 0.460) 5.020 6.305 ( -0.855 -0.551 0.162) 1.030 6.321 ( -1.391 -0.759 -0.397) 1.634 8.926 ( -0.756 -0.379 0.431) 0.949 8.938 ( -0.952 -0.683 0.233) 1.195 12.773 ( 2.920 1.542 0.610) 3.358 12.806 ( 2.611 1.898 -0.815) 3.329 12.868 ( 7.421 3.812 0.973) 8.399 12.984 ( 1.600 0.837 -1.330) 2.243 13.024 ( 4.349 0.536 0.389) 4.399 13.034 ( 1.701 3.373 -0.563) 3.820 13.063 ( 6.176 3.191 -2.667) 7.446 13.081 ( 8.772 5.200 -6.561) 12.126 13.758 ( 0.052 0.024 0.852) 0.854 13.800 ( -0.394 -0.203 -0.896) 1.000 ======================= Grid point 93 (15/43) ======================= q-point: ( 0.22 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.224 ( 6.145 -2.852 4.594) 8.185 0.381 ( -0.764 0.666 -2.123) 2.352 0.438 ( 3.453 2.839 0.131) 4.472 0.460 ( 2.009 0.472 -0.597) 2.149 0.648 ( 4.313 2.059 0.731) 4.835 0.687 ( 3.229 3.349 -0.665) 4.700 0.711 ( 7.717 1.834 1.992) 8.178 0.878 ( 3.501 4.669 -5.295) 7.880 0.931 ( 11.028 7.391 2.430) 13.496 1.055 ( 9.446 4.217 -2.701) 10.691 1.290 ( 18.974 11.052 2.380) 22.087 1.355 ( 15.780 9.169 -0.163) 18.251 1.837 ( -5.388 -1.135 1.204) 5.637 1.899 ( -1.798 -4.020 -1.519) 4.659 1.952 ( -0.051 1.192 1.283) 1.752 1.983 ( 0.612 0.088 0.049) 0.621 2.163 ( 0.549 0.639 0.818) 1.174 2.208 ( 2.224 1.094 -1.018) 2.680 2.502 ( -1.562 -0.205 0.809) 1.771 2.542 ( -1.998 -1.753 -0.885) 2.802 2.751 ( 2.908 1.614 0.557) 3.373 2.773 ( 4.058 2.427 -0.385) 4.744 2.901 ( 0.290 0.356 0.922) 1.030 2.947 ( 1.460 0.760 -0.989) 1.920 3.188 ( -4.677 -1.235 0.205) 4.842 3.228 ( -4.192 -3.615 -1.385) 5.706 3.285 ( -1.567 -1.248 1.808) 2.698 3.348 ( -1.184 -1.474 -1.000) 2.139 3.438 ( -2.480 -1.496 0.261) 2.908 3.449 ( -3.059 -1.129 -0.169) 3.265 3.864 ( 0.905 0.434 0.321) 1.054 3.896 ( 1.421 1.364 -0.826) 2.136 3.911 ( 1.957 0.154 0.303) 1.987 3.930 ( 0.936 1.374 -0.030) 1.663 4.364 ( 0.045 -0.677 0.589) 0.898 4.393 ( 0.726 0.787 -0.598) 1.227 4.553 ( -0.102 1.571 0.051) 1.575 4.572 ( 2.252 0.022 -0.765) 2.378 4.631 ( 2.496 2.557 1.107) 3.741 4.654 ( 2.120 0.833 0.149) 2.283 4.931 ( 1.767 -0.374 0.644) 1.917 4.968 ( 0.589 1.273 -1.148) 1.813 5.019 ( 1.251 -0.867 0.867) 1.752 5.090 ( -1.313 0.619 -2.773) 3.130 5.721 ( -7.009 -4.140 0.527) 8.157 5.726 ( -7.065 -3.983 0.217) 8.113 6.280 ( -1.185 -0.869 -0.103) 1.473 6.285 ( -1.657 -0.799 -0.238) 1.855 8.912 ( -0.449 -0.156 0.275) 0.549 8.923 ( -0.346 -0.312 -0.183) 0.500 12.859 ( 4.276 2.598 0.400) 5.019 12.888 ( 4.167 2.382 -0.987) 4.900 13.006 ( 0.899 0.814 0.857) 1.484 13.035 ( 6.030 2.743 -0.022) 6.625 13.100 ( 3.817 2.675 1.090) 4.787 13.130 ( 5.572 2.782 2.019) 6.547 13.204 ( 6.903 3.406 -1.449) 7.833 13.246 ( 5.256 3.750 -4.332) 7.775 13.760 ( 0.174 0.091 0.470) 0.509 13.789 ( -0.528 -0.217 -0.719) 0.918 ======================= Grid point 94 (16/43) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( 5.537 0.140 2.338) 6.012 0.410 ( 1.268 1.872 -1.356) 2.637 0.512 ( 4.327 3.626 0.870) 5.712 0.575 ( 7.605 3.221 -1.703) 8.432 0.713 ( 1.891 0.845 0.646) 2.170 0.734 ( 1.113 0.962 -0.268) 1.496 0.886 ( 7.949 2.643 1.857) 8.580 0.973 ( 2.444 4.076 -1.779) 5.074 1.135 ( 5.355 2.676 0.783) 6.037 1.217 ( 4.970 2.604 -2.540) 6.159 1.550 ( 2.987 1.822 2.001) 4.031 1.615 ( 5.256 3.320 -1.009) 6.299 1.733 ( -4.340 -1.076 1.231) 4.638 1.799 ( -3.724 -3.885 -1.703) 5.645 1.949 ( 0.517 2.083 1.399) 2.562 1.998 ( 1.756 -0.161 -0.722) 1.906 2.207 ( 2.256 1.587 1.138) 2.984 2.250 ( 1.535 0.704 -0.707) 1.831 2.542 ( 4.171 2.828 0.600) 5.075 2.571 ( 4.940 2.397 -0.622) 5.526 2.797 ( 1.426 0.622 0.923) 1.809 2.843 ( 1.651 0.688 -1.043) 2.071 2.893 ( -1.134 -0.405 1.264) 1.745 2.953 ( -0.966 -0.497 -1.258) 1.662 3.083 ( -4.482 -2.654 0.730) 5.259 3.133 ( -3.080 -1.868 -1.495) 3.900 3.247 ( -1.181 -0.864 1.674) 2.224 3.303 ( -2.076 -1.197 -0.788) 2.523 3.416 ( -0.005 0.365 0.165) 0.401 3.424 ( 0.328 -0.128 -0.187) 0.398 3.886 ( 1.028 0.607 0.933) 1.516 3.931 ( 1.346 0.827 -1.111) 1.932 3.950 ( 2.056 0.694 0.192) 2.178 3.957 ( 0.901 1.068 -0.017) 1.397 4.360 ( 0.671 -1.043 0.859) 1.508 4.411 ( -0.291 1.546 -1.351) 2.074 4.569 ( 1.064 0.377 0.924) 1.459 4.616 ( 1.766 1.272 -1.152) 2.462 4.676 ( 1.569 0.038 0.827) 1.774 4.692 ( 0.804 1.598 0.005) 1.788 4.961 ( 1.432 0.536 0.759) 1.707 4.998 ( 0.500 0.465 -0.433) 0.809 5.020 ( 1.080 -1.041 0.169) 1.509 5.053 ( -2.536 -0.180 -1.020) 2.740 5.548 ( -7.554 -4.314 0.429) 8.710 5.562 ( -6.852 -3.944 -0.171) 7.908 6.250 ( -1.204 -0.772 0.042) 1.431 6.256 ( -1.075 -0.561 -0.213) 1.231 8.908 ( 0.016 0.096 0.175) 0.200 8.917 ( -0.126 -0.117 -0.205) 0.268 12.954 ( 3.436 2.505 0.172) 4.255 12.977 ( 3.515 1.145 -0.871) 3.798 13.032 ( 1.005 1.304 0.952) 1.902 13.101 ( 1.636 0.330 -2.129) 2.705 13.219 ( 4.735 3.351 2.438) 6.292 13.247 ( 4.697 1.933 2.511) 5.666 13.336 ( 4.279 2.649 -1.441) 5.235 13.365 ( 5.014 2.879 -1.399) 5.948 13.764 ( 0.049 0.105 0.007) 0.116 13.782 ( -0.062 0.076 -0.722) 0.728 ======================= Grid point 95 (17/43) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.396 ( 2.449 0.513 1.428) 2.881 0.426 ( -0.087 -0.435 0.018) 0.444 0.651 ( 5.014 4.325 2.046) 6.931 0.720 ( 3.540 1.849 -0.980) 4.112 0.737 ( 0.396 0.484 0.538) 0.825 0.751 ( 0.663 -0.049 0.061) 0.667 0.998 ( 1.482 1.923 2.348) 3.377 1.024 ( 1.474 0.427 1.215) 1.957 1.192 ( 0.781 1.209 -1.270) 1.919 1.253 ( -0.283 -2.072 -3.700) 4.251 1.533 ( -1.736 -0.817 2.437) 3.102 1.625 ( -2.422 1.527 -1.554) 3.258 1.676 ( -0.393 -3.228 1.036) 3.413 1.736 ( -1.257 -0.119 -1.638) 2.069 2.010 ( 1.768 2.113 -0.070) 2.756 2.032 ( 1.390 -0.027 -0.934) 1.675 2.248 ( 1.271 -0.050 0.798) 1.502 2.273 ( 0.382 0.706 -0.254) 0.842 2.661 ( 4.500 3.019 0.814) 5.480 2.694 ( 4.205 2.126 -0.548) 4.744 2.820 ( 0.596 0.629 0.599) 1.053 2.841 ( -0.140 -1.576 -0.095) 1.585 2.860 ( -1.842 -0.336 0.932) 2.091 2.909 ( -2.603 -1.060 -1.018) 2.989 3.022 ( -0.874 -0.630 1.054) 1.507 3.081 ( -1.159 -0.920 -1.558) 2.149 3.235 ( -0.077 0.212 0.962) 0.988 3.264 ( -1.066 -0.820 -0.384) 1.399 3.426 ( 0.111 0.708 0.133) 0.729 3.435 ( 0.670 -0.236 -0.244) 0.751 3.906 ( 0.666 0.209 1.111) 1.312 3.953 ( 0.388 0.341 -0.863) 1.006 3.978 ( 0.659 0.213 0.191) 0.718 3.987 ( 0.884 0.769 -0.209) 1.190 4.365 ( 0.857 -0.889 0.796) 1.470 4.413 ( -0.916 1.286 -1.241) 2.008 4.591 ( 1.087 -0.320 0.780) 1.376 4.647 ( -0.215 2.017 -1.767) 2.690 4.697 ( 0.785 0.016 0.732) 1.074 4.710 ( 0.887 -0.640 0.158) 1.105 4.975 ( -0.652 0.127 0.424) 0.788 4.993 ( 0.577 -0.690 0.966) 1.320 5.009 ( -1.274 0.116 -0.172) 1.291 5.054 ( 1.131 0.369 -0.907) 1.496 5.412 ( -3.498 -2.150 0.631) 4.155 5.441 ( -3.186 -1.673 -0.587) 3.646 6.229 ( -0.373 -0.463 0.171) 0.619 6.239 ( -0.494 -0.046 -0.228) 0.546 8.911 ( 0.129 0.130 0.052) 0.190 8.915 ( -0.091 -0.046 -0.101) 0.143 13.012 ( 0.944 1.442 0.015) 1.723 13.017 ( 1.161 -0.521 0.276) 1.303 13.065 ( 0.885 1.049 -0.283) 1.402 13.121 ( 0.615 -0.104 -2.045) 2.138 13.301 ( 1.939 1.328 1.822) 2.973 13.313 ( 1.476 0.471 2.281) 2.758 13.404 ( 1.253 1.502 -0.018) 1.956 13.449 ( 2.306 0.586 -0.807) 2.513 13.763 ( -0.174 0.136 -0.124) 0.253 13.787 ( 0.246 0.202 -1.174) 1.216 ======================= Grid point 101 (18/43) ======================= q-point: ( 0.11 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.207 ( 1.571 2.721 0.958) 3.285 0.396 ( 0.038 0.067 -1.288) 1.290 0.445 ( 2.148 3.720 1.313) 4.492 0.481 ( 1.450 2.512 -0.563) 2.955 0.566 ( 2.346 4.063 0.235) 4.697 0.653 ( 5.258 9.108 1.459) 10.618 0.674 ( 1.489 2.579 -0.164) 2.983 0.864 ( 5.893 10.206 3.922) 12.421 0.928 ( 2.363 4.093 -3.999) 6.191 0.939 ( 6.542 11.332 -4.851) 13.955 1.167 ( 12.347 21.385 2.451) 24.815 1.246 ( 9.336 16.171 -0.049) 18.673 1.881 ( -2.326 -4.028 1.841) 5.002 1.888 ( -1.874 -3.245 -1.321) 3.973 1.952 ( 1.378 2.386 0.728) 2.850 1.991 ( 1.379 2.389 0.161) 2.763 2.171 ( -0.549 -0.951 0.334) 1.148 2.172 ( 0.571 0.989 -0.965) 1.495 2.520 ( -1.249 -2.164 1.119) 2.738 2.558 ( -1.834 -3.177 -1.262) 3.880 2.748 ( 2.210 3.828 0.273) 4.428 2.752 ( 2.740 4.746 -0.152) 5.482 2.897 ( -0.008 -0.013 0.683) 0.683 2.915 ( 0.371 0.643 -0.625) 0.970 3.245 ( -1.945 -3.369 -1.360) 4.121 3.248 ( -1.585 -2.745 1.683) 3.589 3.308 ( -1.306 -2.262 -1.450) 2.987 3.315 ( -0.713 -1.235 0.707) 1.592 3.450 ( -2.360 -4.087 0.247) 4.726 3.472 ( -2.532 -4.385 -0.303) 5.072 3.858 ( 0.385 0.666 0.382) 0.859 3.883 ( 1.112 1.926 0.356) 2.252 3.895 ( 0.812 1.406 -1.235) 2.040 3.938 ( 0.929 1.608 0.170) 1.865 4.375 ( -0.442 -0.765 -0.454) 0.993 4.382 ( 1.186 2.054 0.628) 2.454 4.547 ( 0.993 1.720 -0.522) 2.054 4.564 ( -0.434 -0.752 0.827) 1.199 4.620 ( 1.482 2.567 -1.198) 3.197 4.644 ( 2.458 4.257 1.133) 5.044 4.903 ( 0.277 0.480 0.272) 0.617 4.976 ( 0.140 0.243 -0.337) 0.438 4.996 ( 0.529 0.916 -0.133) 1.066 5.108 ( 0.357 0.618 -2.971) 3.055 5.761 ( -3.762 -6.515 0.666) 7.553 5.768 ( -3.769 -6.529 0.281) 7.544 6.286 ( -0.719 -1.246 -0.137) 1.445 6.296 ( -0.915 -1.584 -0.221) 1.843 8.916 ( -0.280 -0.485 0.347) 0.659 8.925 ( -0.275 -0.476 -0.165) 0.574 12.836 ( 2.614 4.527 0.350) 5.239 12.865 ( 2.256 3.907 -0.890) 4.598 12.991 ( 4.024 6.971 1.027) 8.114 13.020 ( 1.123 1.945 0.947) 2.437 13.046 ( 1.858 3.218 1.288) 3.933 13.123 ( 2.714 4.702 -0.676) 5.471 13.147 ( 3.337 5.779 -0.921) 6.737 13.214 ( 3.620 6.270 -4.989) 8.792 13.759 ( 0.070 0.121 0.576) 0.592 13.792 ( -0.276 -0.479 -0.740) 0.924 ======================= Grid point 102 (19/43) ======================= q-point: ( 0.22 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.308 ( 2.948 8.008 -2.006) 8.766 0.423 ( 1.216 3.073 -0.296) 3.318 0.509 ( 1.420 4.903 0.443) 5.124 0.529 ( 2.379 4.937 -0.880) 5.550 0.664 ( 4.188 1.153 0.288) 4.353 0.716 ( 1.509 0.611 0.107) 1.631 0.845 ( 5.110 9.489 -0.472) 10.788 0.994 ( 1.776 5.631 -0.408) 5.919 1.085 ( 6.440 8.928 1.845) 11.161 1.172 ( 6.656 7.968 -2.732) 10.735 1.498 ( 6.577 6.934 1.215) 9.634 1.527 ( 9.559 7.900 0.223) 12.403 1.771 ( -4.058 -5.566 2.077) 7.194 1.786 ( -2.858 -6.666 -2.149) 7.565 1.986 ( -0.372 0.243 -0.800) 0.915 1.998 ( -2.262 1.167 1.245) 2.833 2.185 ( 1.949 2.041 0.991) 2.991 2.209 ( 3.184 0.124 -0.552) 3.234 2.531 ( 1.720 3.470 0.861) 3.968 2.545 ( 1.586 2.631 -1.095) 3.261 2.806 ( -0.429 3.313 0.519) 3.380 2.835 ( 1.368 2.826 -0.303) 3.154 2.879 ( 0.753 -2.563 0.679) 2.756 2.917 ( 1.327 -3.149 -0.703) 3.489 3.158 ( -4.780 -2.160 -0.517) 5.270 3.177 ( -3.805 -0.902 -0.447) 3.936 3.260 ( -1.581 -1.042 1.167) 2.225 3.305 ( 0.811 -2.477 -0.489) 2.651 3.380 ( -0.749 -4.241 0.087) 4.307 3.401 ( -0.353 -3.862 -0.087) 3.879 3.875 ( 0.740 0.562 0.884) 1.283 3.920 ( 1.293 1.219 -0.870) 1.979 3.936 ( 1.459 2.528 -0.352) 2.940 3.965 ( 0.440 1.718 0.296) 1.798 4.365 ( -0.585 0.979 -0.225) 1.162 4.432 ( 1.179 2.995 -0.119) 3.221 4.545 ( 0.065 -1.482 0.745) 1.660 4.586 ( 1.961 0.832 -0.318) 2.153 4.672 ( 1.123 2.773 0.014) 2.992 4.715 ( 0.969 3.381 0.147) 3.520 4.926 ( 1.883 0.050 0.357) 1.917 4.986 ( 1.015 0.179 -0.437) 1.119 5.006 ( -0.105 -0.107 0.225) 0.271 5.092 ( -1.832 -0.567 -1.098) 2.210 5.611 ( -5.915 -6.640 0.238) 8.896 5.617 ( -5.504 -6.712 0.148) 8.682 6.259 ( -0.997 -1.218 -0.237) 1.592 6.266 ( -0.972 -1.108 0.006) 1.474 8.911 ( -0.083 0.093 0.259) 0.288 8.919 ( -0.121 -0.043 -0.272) 0.301 12.936 ( 3.084 4.932 0.208) 5.820 12.947 ( 2.744 3.330 -1.112) 4.456 13.052 ( -0.126 3.590 1.422) 3.863 13.085 ( 2.312 2.390 -0.885) 3.440 13.163 ( 5.402 3.944 2.484) 7.135 13.210 ( 2.478 4.121 0.368) 4.823 13.275 ( 5.342 3.522 -1.421) 6.555 13.321 ( 3.488 3.486 -1.530) 5.164 13.763 ( 0.195 0.196 0.111) 0.298 13.783 ( -0.253 -0.349 -0.558) 0.706 ======================= Grid point 103 (20/43) ======================= q-point: ( 0.33 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.413 ( 0.451 6.695 -0.105) 6.711 0.463 ( -0.884 3.568 -0.278) 3.686 0.624 ( 4.452 6.717 1.230) 8.152 0.667 ( 5.976 5.810 -1.188) 8.419 0.721 ( 1.915 0.264 0.272) 1.952 0.736 ( 0.830 -0.312 0.112) 0.894 0.996 ( 2.469 7.252 -0.906) 7.714 1.063 ( -0.324 4.328 3.004) 5.278 1.224 ( 0.853 5.472 -0.304) 5.547 1.283 ( -1.601 5.472 -2.336) 6.161 1.552 ( -1.429 -1.273 1.423) 2.384 1.649 ( 0.797 0.718 -1.551) 1.886 1.655 ( -2.190 -6.189 1.429) 6.719 1.722 ( 1.209 -3.355 -0.948) 3.690 1.970 ( 1.548 -0.685 -0.197) 1.704 1.996 ( 1.502 -1.678 -0.182) 2.260 2.238 ( 1.139 1.768 0.375) 2.137 2.265 ( 1.848 1.234 0.098) 2.224 2.627 ( 3.567 4.808 0.741) 6.033 2.646 ( 4.104 4.126 -0.652) 5.856 2.806 ( 0.478 -0.895 0.699) 1.232 2.835 ( 0.060 0.011 -0.186) 0.195 2.885 ( -1.005 -0.880 0.030) 1.336 2.916 ( 1.240 -0.919 -0.355) 1.584 3.060 ( -4.765 -0.815 0.731) 4.890 3.103 ( -3.283 -1.233 -1.381) 3.769 3.239 ( -0.212 -0.131 1.074) 1.103 3.276 ( -1.549 -1.296 -0.448) 2.069 3.361 ( 3.700 -5.400 -0.392) 6.558 3.382 ( 2.254 -4.190 0.295) 4.766 3.893 ( 0.914 0.257 1.167) 1.504 3.952 ( 0.783 1.409 -1.050) 1.923 3.981 ( 0.562 1.992 -0.170) 2.076 3.986 ( 0.413 1.458 0.193) 1.527 4.374 ( -0.495 2.328 -0.183) 2.387 4.458 ( -1.436 2.533 -0.039) 2.912 4.555 ( 2.019 -0.334 0.053) 2.047 4.624 ( 1.666 -0.068 -0.332) 1.700 4.712 ( 0.253 3.061 0.797) 3.173 4.743 ( -0.765 2.346 -0.664) 2.555 4.958 ( 1.555 -0.314 0.733) 1.747 4.990 ( -0.529 -0.619 0.553) 0.984 5.013 ( 1.011 0.181 -0.536) 1.158 5.053 ( -1.382 -0.431 -0.599) 1.567 5.452 ( -5.042 -5.085 0.404) 7.173 5.472 ( -4.019 -4.933 -0.311) 6.371 6.233 ( -0.732 -0.789 -0.077) 1.079 6.244 ( -0.505 -0.619 -0.007) 0.799 8.913 ( 0.024 0.399 0.128) 0.420 8.918 ( -0.131 0.219 -0.176) 0.310 13.006 ( 1.106 1.951 -0.640) 2.332 13.026 ( 1.314 4.491 0.346) 4.692 13.087 ( -0.299 3.968 0.710) 4.042 13.131 ( 0.144 2.790 -1.810) 3.329 13.267 ( 3.478 1.263 1.861) 4.142 13.282 ( 2.377 1.347 1.410) 3.074 13.377 ( 3.452 1.154 -0.443) 3.667 13.400 ( 3.243 0.571 -0.673) 3.361 13.767 ( -0.055 0.137 -0.129) 0.196 13.781 ( 0.343 -0.192 -0.773) 0.867 ======================= Grid point 104 (21/43) ======================= q-point: ( 0.44 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( -2.354 4.078 0.811) 4.778 0.464 ( -2.491 4.315 -0.519) 5.010 0.709 ( -0.466 0.807 0.558) 1.086 0.737 ( 0.578 -1.002 -0.081) 1.160 0.742 ( -0.616 1.067 1.375) 1.846 0.775 ( -1.418 2.456 -0.080) 2.837 1.058 ( -1.945 3.368 -1.864) 4.313 1.069 ( -2.208 3.824 4.922) 6.612 1.237 ( -1.057 1.831 -2.575) 3.332 1.285 ( -4.223 7.314 -0.974) 8.501 1.530 ( -0.112 0.194 1.035) 1.059 1.593 ( 2.565 -4.442 1.151) 5.257 1.650 ( -0.483 0.837 -1.811) 2.053 1.719 ( 0.830 -1.438 -0.720) 1.810 1.996 ( 2.088 -3.617 1.062) 4.309 2.000 ( 1.589 -2.753 -1.885) 3.695 2.255 ( -0.493 0.854 -0.101) 0.992 2.288 ( -0.242 0.419 0.453) 0.663 2.692 ( 0.209 -0.362 0.457) 0.619 2.696 ( 0.905 -1.567 -0.041) 1.810 2.839 ( -0.805 1.395 0.420) 1.664 2.843 ( -0.260 0.450 0.350) 0.626 2.876 ( -1.325 2.295 -0.225) 2.660 2.892 ( -0.023 0.040 -0.373) 0.376 3.006 ( 0.407 -0.705 1.117) 1.382 3.064 ( 0.346 -0.600 -1.537) 1.686 3.243 ( -0.232 0.402 0.782) 0.909 3.249 ( 0.399 -0.691 -0.307) 0.855 3.371 ( 3.331 -5.769 -0.583) 6.687 3.381 ( 2.708 -4.691 0.447) 5.435 3.904 ( 0.168 -0.291 1.189) 1.235 3.966 ( -0.557 0.965 -0.744) 1.340 3.992 ( -0.587 1.016 -0.056) 1.175 4.002 ( -0.363 0.628 -0.154) 0.742 4.384 ( -1.386 2.400 -0.181) 2.777 4.454 ( -1.288 2.230 0.128) 2.579 4.577 ( -0.077 0.134 -0.354) 0.386 4.637 ( 0.712 -1.232 -0.676) 1.576 4.733 ( -1.298 2.248 1.102) 2.820 4.745 ( -1.212 2.099 -0.511) 2.477 4.968 ( 0.392 -0.678 0.266) 0.827 4.978 ( -0.127 0.220 0.645) 0.693 5.022 ( -0.241 0.417 0.664) 0.820 5.047 ( 0.529 -0.917 -1.255) 1.642 5.375 ( 0.798 -1.381 0.487) 1.668 5.409 ( 0.921 -1.596 -0.483) 1.905 6.222 ( 0.114 -0.198 0.006) 0.228 6.237 ( 0.110 -0.191 -0.039) 0.224 8.917 ( -0.192 0.333 0.019) 0.385 8.918 ( -0.182 0.316 -0.072) 0.372 13.024 ( -0.603 1.045 -0.210) 1.225 13.060 ( -1.856 3.214 0.532) 3.750 13.107 ( -1.755 3.040 0.060) 3.511 13.146 ( -1.498 2.595 -2.155) 3.691 13.303 ( 0.624 -1.080 1.502) 1.953 13.309 ( 0.432 -0.749 1.671) 1.882 13.411 ( 0.422 -0.731 1.035) 1.336 13.433 ( 1.233 -2.135 -1.275) 2.776 13.766 ( -0.086 0.149 -0.093) 0.196 13.784 ( 0.244 -0.422 -1.083) 1.187 ======================= Grid point 112 (22/43) ======================= q-point: ( 0.22 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( 3.529 6.112 -2.436) 7.466 0.485 ( 1.826 3.163 0.210) 3.659 0.631 ( 3.428 5.938 -2.059) 7.159 0.643 ( 4.578 7.930 2.290) 9.438 0.695 ( 0.844 1.461 -0.195) 1.699 0.725 ( 0.324 0.561 0.347) 0.735 1.021 ( 4.128 7.150 -3.922) 9.141 1.092 ( 2.407 4.170 4.112) 6.332 1.248 ( 3.926 6.800 1.219) 7.946 1.351 ( 4.716 8.169 -1.634) 9.573 1.557 ( -0.280 -0.485 0.950) 1.103 1.622 ( -1.381 -2.392 2.045) 3.437 1.650 ( -1.230 -2.130 -0.976) 2.646 1.671 ( -1.779 -3.082 -1.646) 3.921 1.964 ( -1.123 -1.945 -2.021) 3.022 1.968 ( -1.873 -3.243 1.888) 4.194 2.243 ( 1.472 2.550 -0.829) 3.058 2.244 ( 1.646 2.851 1.415) 3.583 2.625 ( 2.897 5.018 0.409) 5.809 2.634 ( 3.031 5.250 -0.452) 6.079 2.798 ( -1.373 -2.379 0.583) 2.808 2.838 ( -1.030 -1.784 -0.147) 2.065 2.884 ( 0.194 0.337 -0.412) 0.567 2.888 ( 1.461 2.530 0.007) 2.922 3.112 ( -1.642 -2.843 0.004) 3.283 3.159 ( -1.190 -2.061 -0.513) 2.434 3.241 ( -1.223 -2.118 -0.604) 2.519 3.255 ( -0.836 -1.448 0.742) 1.829 3.303 ( -1.973 -3.418 0.674) 4.003 3.314 ( -1.783 -3.088 -0.462) 3.596 3.886 ( 0.389 0.673 1.220) 1.447 3.952 ( 1.069 1.852 -1.133) 2.420 3.987 ( 1.316 2.279 -0.350) 2.655 3.992 ( 0.581 1.005 0.379) 1.221 4.398 ( 1.165 2.017 -0.799) 2.462 4.487 ( 0.537 0.931 0.767) 1.320 4.532 ( 1.011 1.752 -0.218) 2.034 4.612 ( 1.051 1.820 0.318) 2.126 4.726 ( 1.342 2.324 1.019) 2.870 4.757 ( 0.373 0.647 -1.566) 1.735 4.942 ( 0.958 1.659 1.132) 2.225 4.987 ( 0.100 0.172 -0.545) 0.581 5.007 ( 0.036 0.062 0.299) 0.308 5.066 ( -1.096 -1.898 -0.627) 2.280 5.476 ( -3.984 -6.901 0.354) 7.977 5.478 ( -3.823 -6.622 -0.244) 7.651 6.236 ( -0.580 -1.004 -0.295) 1.196 6.245 ( -0.534 -0.925 0.201) 1.086 8.916 ( 0.207 0.358 0.165) 0.445 8.921 ( 0.107 0.185 -0.213) 0.302 13.008 ( 1.582 2.740 -0.899) 3.289 13.040 ( 2.968 5.140 0.211) 5.939 13.131 ( 2.045 3.542 1.643) 4.408 13.138 ( 1.928 3.339 -0.525) 3.891 13.233 ( 1.609 2.787 1.252) 3.453 13.274 ( 1.257 2.178 -0.504) 2.565 13.335 ( 1.393 2.413 -1.212) 3.039 13.374 ( 1.016 1.759 0.489) 2.089 13.768 ( 0.138 0.240 -0.281) 0.394 13.776 ( -0.164 -0.284 -0.366) 0.491 ======================= Grid point 113 (23/43) ======================= q-point: ( 0.33 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( -0.536 4.594 -0.020) 4.626 0.542 ( -0.289 4.048 -0.727) 4.123 0.698 ( 0.716 -0.281 -0.085) 0.774 0.711 ( 0.890 -1.165 -0.055) 1.467 0.776 ( 1.370 5.690 0.277) 5.859 0.798 ( 3.318 5.606 0.294) 6.521 1.111 ( 0.247 3.645 -6.230) 7.222 1.141 ( -1.147 3.130 7.096) 7.839 1.317 ( -2.212 4.778 0.106) 5.267 1.436 ( -3.080 6.660 -0.206) 7.341 1.516 ( -0.331 -3.177 0.756) 3.282 1.534 ( -0.082 -2.657 -0.382) 2.685 1.656 ( -0.041 0.179 -1.470) 1.482 1.682 ( 2.121 -0.805 0.560) 2.337 1.913 ( 0.960 -4.806 2.297) 5.412 1.941 ( 1.183 -2.755 -2.651) 4.002 2.272 ( -0.052 1.334 -0.406) 1.396 2.287 ( 0.884 0.677 0.742) 1.338 2.670 ( 0.012 -1.255 0.153) 1.264 2.678 ( 0.376 -0.258 -0.104) 0.467 2.832 ( 1.892 2.965 0.259) 3.527 2.846 ( 2.365 1.275 -0.279) 2.701 2.896 ( 0.516 2.630 0.151) 2.684 2.927 ( 0.105 2.293 -0.128) 2.299 3.035 ( -4.346 -1.507 0.708) 4.654 3.082 ( -4.113 -1.060 -1.147) 4.399 3.211 ( 1.422 -4.384 0.422) 4.628 3.219 ( 2.291 -6.659 -0.309) 7.049 3.271 ( 0.394 -0.559 0.137) 0.697 3.296 ( 1.347 -2.560 0.068) 2.894 3.899 ( 0.365 0.285 1.294) 1.375 3.984 ( 0.244 1.575 -0.966) 1.864 4.006 ( 0.179 0.846 0.123) 0.873 4.013 ( -0.134 0.813 -0.304) 0.878 4.433 ( -0.330 3.007 -0.764) 3.120 4.481 ( -0.551 0.099 0.496) 0.748 4.596 ( 1.531 3.896 -0.597) 4.228 4.639 ( -0.829 1.756 0.357) 1.974 4.749 ( 0.285 -1.961 -1.478) 2.472 4.757 ( 0.311 0.938 1.947) 2.183 4.975 ( -0.033 2.039 0.945) 2.248 4.988 ( -0.410 0.305 -0.351) 0.620 5.016 ( 0.943 0.145 0.090) 0.958 5.034 ( -0.389 -1.251 -0.687) 1.479 5.363 ( -2.139 -3.516 0.237) 4.122 5.380 ( -0.934 -4.055 -0.257) 4.169 6.222 ( -0.290 -0.281 -0.124) 0.423 6.232 ( -0.059 -0.613 0.104) 0.624 8.922 ( 0.033 0.421 0.044) 0.424 8.924 ( -0.081 0.293 -0.101) 0.320 13.047 ( 0.077 1.995 -0.269) 2.015 13.122 ( 0.205 4.929 0.628) 4.973 13.173 ( -1.316 4.188 0.362) 4.405 13.204 ( 0.164 4.171 -1.210) 4.346 13.268 ( 1.524 -1.046 0.668) 1.965 13.296 ( 0.088 0.272 0.579) 0.645 13.370 ( 2.620 -2.097 -1.290) 3.596 13.390 ( 0.662 -1.251 1.286) 1.913 13.769 ( -0.139 0.097 -0.196) 0.259 13.775 ( 0.298 -0.327 -0.568) 0.720 ======================= Grid point 118 (24/43) ======================= q-point: (-0.11 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.321 ( -2.224 3.852 2.897) 5.308 0.372 ( 0.027 -0.047 -2.925) 2.926 0.437 ( -1.991 3.449 1.405) 4.223 0.476 ( -1.081 1.873 -0.756) 2.291 0.612 ( -2.187 3.788 2.169) 4.883 0.616 ( -2.291 3.969 -1.755) 4.907 0.729 ( -6.222 10.777 4.496) 13.231 0.792 ( -6.405 11.095 0.570) 12.824 0.851 ( -1.946 3.370 -7.119) 8.113 1.010 ( -5.699 9.871 -1.856) 11.548 1.170 ( -11.616 20.120 2.680) 23.386 1.243 ( -9.406 16.292 -0.289) 18.815 1.842 ( 2.740 -4.746 0.407) 5.495 1.922 ( 0.465 -0.806 0.354) 0.996 1.971 ( -1.404 2.431 1.208) 3.056 1.976 ( -0.654 1.133 -0.567) 1.426 2.157 ( 1.027 -1.779 -0.354) 2.084 2.186 ( -0.711 1.231 -0.271) 1.448 2.510 ( 1.793 -3.105 0.766) 3.667 2.566 ( 1.316 -2.280 -0.927) 2.791 2.743 ( -2.534 4.388 0.197) 5.071 2.754 ( -2.571 4.453 -0.053) 5.143 2.890 ( -0.063 0.109 0.394) 0.414 2.921 ( -0.244 0.423 -0.341) 0.596 3.203 ( 1.828 -3.167 0.039) 3.657 3.274 ( 1.418 -2.456 0.167) 2.840 3.302 ( 0.547 -0.948 -0.446) 1.182 3.356 ( 1.317 -2.282 -0.219) 2.644 3.449 ( 2.511 -4.349 0.439) 5.041 3.458 ( 2.678 -4.638 -0.445) 5.374 3.861 ( -0.299 0.518 0.319) 0.678 3.877 ( -0.906 1.570 -0.195) 1.823 3.905 ( -0.869 1.505 -0.822) 1.922 3.925 ( -1.200 2.079 0.383) 2.431 4.371 ( -0.717 1.242 -0.038) 1.435 4.396 ( -0.171 0.296 0.229) 0.411 4.530 ( 0.172 -0.298 -0.213) 0.405 4.562 ( -0.502 0.869 0.454) 1.102 4.603 ( -2.384 4.129 -0.575) 4.803 4.656 ( -1.342 2.325 0.575) 2.746 4.937 ( -0.408 0.706 1.503) 1.710 4.951 ( -0.092 0.160 -1.552) 1.563 5.029 ( -0.844 1.461 1.225) 2.085 5.081 ( -0.189 0.328 -4.344) 4.360 5.764 ( 3.701 -6.410 0.753) 7.440 5.766 ( 3.858 -6.681 0.183) 7.717 6.290 ( 0.601 -1.041 -0.020) 1.202 6.294 ( 1.021 -1.769 -0.339) 2.070 8.914 ( 0.322 -0.558 0.261) 0.695 8.927 ( 0.263 -0.455 -0.083) 0.532 12.835 ( -2.443 4.232 0.395) 4.902 12.862 ( -2.471 4.280 -0.924) 5.027 13.002 ( -4.450 7.707 1.573) 9.037 13.012 ( -0.809 1.401 0.433) 1.674 13.050 ( -1.572 2.723 1.076) 3.323 13.122 ( -2.990 5.178 -0.036) 5.980 13.159 ( -3.654 6.329 -0.228) 7.312 13.201 ( -3.215 5.568 -6.159) 8.904 13.760 ( -0.074 0.129 0.615) 0.632 13.791 ( 0.333 -0.576 -0.779) 1.025 ======================= Grid point 122 (25/43) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( -0.000 -0.000 0.098) 0.098 0.593 ( -0.000 -0.000 -0.686) 0.686 0.688 ( -0.181 -0.314 0.068) 0.369 0.688 ( 0.181 0.314 0.068) 0.369 0.853 ( -0.427 -0.739 -0.140) 0.865 0.853 ( 0.427 0.739 -0.140) 0.865 1.147 ( -0.000 -0.000 -8.736) 8.736 1.170 ( -0.000 -0.000 9.342) 9.342 1.399 ( -1.987 -3.442 0.774) 4.049 1.399 ( 1.987 3.442 0.774) 4.049 1.538 ( -0.033 -0.057 -1.185) 1.187 1.538 ( 0.033 0.057 -1.185) 1.187 1.670 ( -0.489 -0.847 0.489) 1.093 1.670 ( 0.489 0.847 0.489) 1.093 1.847 ( -0.000 -0.000 2.812) 2.812 1.906 ( -0.000 -0.000 -3.087) 3.087 2.289 ( -0.206 -0.357 0.163) 0.443 2.289 ( 0.206 0.357 0.163) 0.443 2.658 ( -0.277 -0.480 -0.086) 0.561 2.658 ( 0.277 0.480 -0.086) 0.561 2.847 ( -0.000 -0.000 -1.365) 1.365 2.871 ( -0.000 -0.000 1.363) 1.363 2.968 ( -1.300 -2.251 0.238) 2.610 2.968 ( 1.300 2.251 0.238) 2.610 3.039 ( -1.935 -3.351 -0.291) 3.880 3.039 ( 1.935 3.351 -0.291) 3.880 3.123 ( -0.000 -0.000 -1.472) 1.472 3.135 ( -0.000 -0.000 1.238) 1.238 3.275 ( -0.239 -0.413 0.090) 0.486 3.275 ( 0.239 0.413 0.090) 0.486 3.902 ( -0.000 -0.000 1.310) 1.310 4.004 ( -0.000 -0.000 -1.147) 1.147 4.016 ( -0.102 -0.177 -0.035) 0.207 4.016 ( 0.102 0.177 -0.035) 0.207 4.474 ( -0.515 -0.893 -0.377) 1.097 4.474 ( 0.515 0.893 -0.377) 1.097 4.667 ( -0.490 -0.849 0.409) 1.063 4.667 ( 0.490 0.849 0.409) 1.063 4.696 ( 0.000 0.000 -2.209) 2.209 4.757 ( -0.000 -0.000 2.893) 2.893 4.991 ( -0.000 -0.000 -2.146) 2.146 5.007 ( -0.000 -0.000 1.542) 1.542 5.018 ( -0.053 -0.091 -0.040) 0.113 5.018 ( 0.053 0.091 -0.040) 0.113 5.330 ( -0.267 -0.462 -0.028) 0.534 5.330 ( 0.267 0.462 -0.028) 0.534 6.222 ( -0.149 -0.258 0.001) 0.298 6.222 ( 0.149 0.258 0.001) 0.298 8.927 ( -0.022 -0.038 -0.030) 0.053 8.927 ( 0.022 0.038 -0.030) 0.053 13.070 ( -0.000 -0.000 0.076) 0.076 13.199 ( -0.000 -0.000 2.138) 2.138 13.221 ( -0.231 -0.400 -0.456) 0.649 13.221 ( 0.231 0.400 -0.456) 0.649 13.301 ( -0.270 -0.467 0.781) 0.949 13.301 ( 0.270 0.467 0.781) 0.950 13.302 ( -0.000 -0.000 -4.169) 4.169 13.369 ( -0.000 -0.000 1.939) 1.939 13.771 ( -0.043 -0.074 -0.309) 0.320 13.771 ( 0.043 0.074 -0.309) 0.320 ======================= Grid point 128 (26/43) ======================= q-point: (-0.22 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( -2.034 1.497 -3.530) 4.341 0.396 ( 0.532 7.453 1.549) 7.631 0.497 ( -1.012 3.913 0.215) 4.047 0.545 ( -3.671 6.312 -0.638) 7.329 0.682 ( -2.626 1.333 0.436) 2.977 0.695 ( -3.194 0.825 -0.023) 3.299 0.914 ( -1.922 11.748 1.863) 12.049 0.928 ( -3.082 5.254 -3.191) 6.877 1.070 ( -10.620 7.945 1.632) 13.363 1.187 ( -4.179 7.408 -2.150) 8.773 1.494 ( -7.075 7.587 1.263) 10.451 1.520 ( -9.344 6.691 0.214) 11.494 1.730 ( 3.333 -6.458 0.204) 7.270 1.839 ( 3.869 -6.318 -0.189) 7.411 1.956 ( 2.886 0.171 -0.162) 2.895 2.013 ( -0.261 1.207 0.499) 1.332 2.171 ( -2.669 1.169 0.599) 2.974 2.221 ( -2.473 1.080 -0.150) 2.702 2.515 ( -2.470 3.369 0.178) 4.181 2.561 ( -0.936 2.879 -0.411) 3.055 2.812 ( 0.359 3.493 0.706) 3.582 2.833 ( -1.603 3.105 -0.482) 3.528 2.880 ( -0.589 -2.144 0.763) 2.351 2.914 ( -1.459 -3.542 -0.801) 3.914 3.149 ( 2.833 -0.793 -0.375) 2.966 3.184 ( 5.235 -2.516 -0.489) 5.829 3.274 ( 1.985 -0.370 1.065) 2.282 3.312 ( 0.859 -2.273 -0.456) 2.472 3.376 ( -0.002 -4.736 0.009) 4.736 3.393 ( -0.258 -3.933 -0.029) 3.942 3.875 ( -0.735 0.647 0.865) 1.306 3.916 ( -1.572 1.473 -0.767) 2.286 3.940 ( -1.190 1.912 -0.521) 2.312 3.959 ( -0.643 2.025 0.377) 2.158 4.394 ( -0.075 1.853 -0.621) 1.956 4.406 ( 0.479 1.812 0.278) 1.895 4.541 ( -1.541 0.184 0.816) 1.753 4.579 ( -1.694 -1.050 -0.395) 2.032 4.685 ( -1.505 3.943 -0.242) 4.227 4.691 ( -0.888 2.115 0.400) 2.329 4.948 ( -0.463 0.456 0.784) 1.018 4.972 ( -1.930 0.181 -0.774) 2.087 5.039 ( 0.658 0.254 1.379) 1.549 5.068 ( 1.248 -0.766 -2.331) 2.752 5.609 ( 5.961 -6.929 0.187) 9.143 5.618 ( 5.486 -6.525 0.199) 8.527 6.259 ( 1.048 -1.385 -0.209) 1.750 6.266 ( 0.941 -0.931 -0.021) 1.324 8.908 ( 0.025 0.023 0.173) 0.176 8.921 ( 0.205 -0.045 -0.186) 0.281 12.926 ( -2.939 4.184 -0.094) 5.113 12.960 ( -3.271 4.691 -0.971) 5.800 13.036 ( 0.017 2.282 1.141) 2.551 13.104 ( -1.729 2.915 -0.578) 3.438 13.155 ( -5.084 4.131 2.064) 6.868 13.222 ( -2.918 4.582 1.406) 5.612 13.290 ( -3.674 3.424 -1.877) 5.362 13.302 ( -5.128 3.398 -1.558) 6.346 13.763 ( -0.124 0.150 0.198) 0.278 13.780 ( 0.225 -0.548 -0.646) 0.877 ======================= Grid point 138 (27/43) ======================= q-point: (-0.33 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.440 ( 0.471 4.781 0.179) 4.808 0.457 ( -0.444 4.849 -0.680) 4.916 0.582 ( -4.691 5.133 0.600) 6.980 0.698 ( -4.313 6.569 -0.542) 7.877 0.719 ( -1.310 -0.306 0.349) 1.390 0.738 ( -1.496 0.102 0.139) 1.506 0.978 ( -0.894 0.740 -0.468) 1.252 1.075 ( -0.494 11.787 2.431) 12.045 1.222 ( 0.132 5.848 -0.221) 5.854 1.294 ( -0.459 4.678 -2.298) 5.232 1.555 ( 1.313 -0.775 2.168) 2.650 1.601 ( 2.126 -4.378 -1.434) 5.074 1.683 ( -3.379 -0.751 0.760) 3.544 1.725 ( 1.640 -4.683 -1.129) 5.088 1.941 ( -2.565 -2.112 -0.226) 3.330 2.020 ( -0.808 -0.246 -0.166) 0.861 2.233 ( -2.388 1.478 0.362) 2.832 2.272 ( -0.928 1.749 0.114) 1.983 2.617 ( -3.532 4.586 0.413) 5.803 2.653 ( -4.006 4.118 -0.325) 5.754 2.808 ( -0.089 -0.530 0.680) 0.867 2.845 ( -0.315 -1.188 -0.235) 1.251 2.886 ( 0.603 1.080 0.299) 1.272 2.911 ( -0.492 -1.621 -0.565) 1.786 3.058 ( 4.693 -1.018 0.642) 4.845 3.107 ( 2.942 -1.090 -1.322) 3.405 3.239 ( 1.022 -0.172 1.151) 1.549 3.276 ( 1.063 -1.483 -0.477) 1.886 3.360 ( -3.057 -4.947 -0.390) 5.828 3.384 ( -2.891 -4.512 0.282) 5.367 3.898 ( -0.964 0.723 1.332) 1.796 3.950 ( -0.760 1.033 -1.198) 1.755 3.976 ( -0.852 1.516 -0.116) 1.743 3.987 ( -0.180 1.882 0.123) 1.895 4.409 ( 0.372 1.566 -1.291) 2.064 4.414 ( 1.427 3.264 1.061) 3.717 4.575 ( -1.630 0.476 0.475) 1.764 4.597 ( -1.621 -1.378 -0.732) 2.250 4.714 ( -0.481 1.793 0.819) 2.029 4.747 ( -0.192 4.319 -0.700) 4.380 4.962 ( -0.902 -0.447 0.640) 1.193 4.988 ( 0.546 -1.132 0.570) 1.380 5.027 ( 0.745 -0.404 -0.211) 0.873 5.044 ( -0.183 0.578 -0.849) 1.043 5.451 ( 4.737 -5.037 0.425) 6.927 5.471 ( 4.246 -5.048 -0.331) 6.605 6.235 ( 0.475 -0.735 -0.090) 0.880 6.242 ( 0.779 -0.669 0.007) 1.027 8.911 ( -0.096 0.346 0.084) 0.369 8.919 ( 0.185 0.185 -0.131) 0.293 13.004 ( -1.462 3.258 -0.552) 3.613 13.043 ( -0.183 3.743 0.672) 3.807 13.064 ( -0.944 3.134 -0.233) 3.281 13.145 ( 0.390 3.189 -1.351) 3.486 13.259 ( -3.736 1.454 1.700) 4.354 13.296 ( -1.832 1.584 2.223) 3.287 13.359 ( -3.027 0.023 -1.426) 3.346 13.414 ( -3.938 1.596 -0.256) 4.257 13.763 ( 0.172 -0.141 -0.150) 0.268 13.778 ( -0.504 -0.292 -0.768) 0.964 ======================= Grid point 139 (28/43) ======================= q-point: (-0.22 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( -2.809 4.866 -2.368) 6.097 0.498 ( -2.016 3.492 -0.139) 4.035 0.583 ( -2.919 5.056 0.223) 5.842 0.692 ( -2.954 5.116 0.559) 5.934 0.703 ( -2.039 3.532 -0.908) 4.178 0.720 ( -0.678 1.175 0.745) 1.548 0.975 ( -0.803 1.391 -1.559) 2.239 1.165 ( -5.288 9.158 1.764) 10.721 1.249 ( -5.574 9.655 2.030) 11.332 1.323 ( -3.265 5.654 -2.432) 6.967 1.565 ( -0.233 0.403 1.899) 1.955 1.597 ( 3.565 -6.175 0.109) 7.131 1.623 ( -2.142 3.711 -1.083) 4.419 1.704 ( 3.384 -5.862 -0.520) 6.788 1.913 ( 2.020 -3.498 -0.287) 4.050 2.009 ( 0.729 -1.263 0.088) 1.461 2.217 ( -1.591 2.756 0.259) 3.193 2.270 ( -1.702 2.948 0.320) 3.419 2.619 ( -3.330 5.767 0.177) 6.662 2.639 ( -2.413 4.180 -0.220) 4.831 2.809 ( 1.662 -2.879 0.985) 3.467 2.833 ( 0.980 -1.697 -0.629) 2.058 2.888 ( -1.226 2.124 -0.204) 2.461 2.890 ( -0.873 1.512 -0.119) 1.750 3.125 ( 2.016 -3.492 0.662) 4.086 3.134 ( 0.889 -1.540 -1.109) 2.096 3.260 ( 1.739 -3.012 -1.268) 3.702 3.276 ( 1.400 -2.424 1.274) 3.075 3.286 ( 0.668 -1.157 0.912) 1.618 3.305 ( 2.180 -3.776 -0.635) 4.406 3.893 ( -0.664 1.149 1.475) 1.984 3.947 ( -0.869 1.505 -1.361) 2.208 3.979 ( -0.985 1.707 -0.116) 1.974 3.998 ( -0.921 1.595 0.120) 1.845 4.421 ( -0.720 1.246 -1.884) 2.371 4.456 ( -1.250 2.165 1.784) 3.072 4.564 ( -0.143 0.247 -1.573) 1.598 4.573 ( -1.571 2.721 1.725) 3.584 4.711 ( -0.239 0.415 0.438) 0.649 4.770 ( -2.135 3.699 -0.959) 4.377 4.951 ( 0.244 -0.423 1.328) 1.415 4.986 ( -0.772 1.338 -0.754) 1.719 5.029 ( 0.575 -0.996 1.055) 1.560 5.051 ( 0.517 -0.895 -1.379) 1.723 5.468 ( 3.960 -6.858 0.083) 7.920 5.482 ( 3.875 -6.711 0.028) 7.750 6.235 ( 0.551 -0.955 -0.229) 1.126 6.247 ( 0.569 -0.986 0.135) 1.147 8.913 ( -0.216 0.374 0.092) 0.441 8.922 ( -0.060 0.103 -0.140) 0.184 13.011 ( -2.377 4.116 -0.887) 4.835 13.061 ( -2.905 5.031 -0.503) 5.831 13.081 ( -1.267 2.195 1.380) 2.886 13.168 ( -1.982 3.433 0.395) 3.984 13.228 ( -1.694 2.934 0.865) 3.497 13.292 ( -1.315 2.278 0.985) 2.809 13.327 ( -0.565 0.978 -2.537) 2.777 13.376 ( -1.866 3.231 0.769) 3.810 13.766 ( -0.066 0.113 -0.127) 0.183 13.769 ( 0.250 -0.433 -0.534) 0.731 ======================= Grid point 146 (29/43) ======================= q-point: (-0.44 0.56 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 2.307 3.997 0.264) 4.622 0.483 ( 2.433 4.214 -0.029) 4.866 0.704 ( 1.299 2.249 2.228) 3.422 0.725 ( -0.276 -0.478 -0.576) 0.798 0.728 ( -0.504 -0.872 0.348) 1.066 0.768 ( 0.567 0.982 -0.088) 1.137 0.985 ( -0.163 -0.282 0.345) 0.475 1.143 ( 4.958 8.588 2.887) 10.328 1.252 ( 3.267 5.659 -2.094) 6.862 1.293 ( 1.758 3.046 -1.714) 3.912 1.527 ( 0.441 0.763 1.740) 1.950 1.553 ( -2.179 -3.774 -0.505) 4.387 1.697 ( -1.543 -2.673 -2.043) 3.701 1.700 ( 0.433 0.751 0.509) 1.005 1.961 ( -2.711 -4.696 -0.356) 5.434 2.031 ( -0.971 -1.682 -0.474) 2.000 2.269 ( -0.074 -0.129 -0.490) 0.512 2.281 ( 0.851 1.473 0.821) 1.889 2.685 ( -0.231 -0.401 0.277) 0.539 2.698 ( -0.960 -1.663 0.140) 1.926 2.847 ( 0.596 1.032 0.810) 1.441 2.852 ( 0.736 1.275 0.283) 1.499 2.872 ( 1.261 2.185 0.079) 2.524 2.880 ( -0.111 -0.192 -0.993) 1.017 3.009 ( -0.388 -0.672 1.052) 1.308 3.070 ( -0.294 -0.510 -1.500) 1.612 3.234 ( 0.005 0.009 0.442) 0.442 3.257 ( -0.270 -0.467 0.065) 0.543 3.364 ( -3.098 -5.365 -0.309) 6.203 3.388 ( -2.893 -5.012 0.165) 5.789 3.912 ( 0.095 0.164 1.522) 1.534 3.961 ( 0.354 0.614 -1.119) 1.325 3.995 ( 0.250 0.432 -0.292) 0.578 3.996 ( 0.641 1.110 0.126) 1.288 4.413 ( 0.755 1.307 -1.538) 2.155 4.419 ( 2.143 3.711 1.446) 4.522 4.595 ( 0.065 0.113 0.734) 0.745 4.602 ( -1.037 -1.796 -1.602) 2.620 4.731 ( 0.918 1.590 0.627) 1.940 4.773 ( 1.884 3.263 -0.217) 3.774 4.964 ( 0.129 0.223 -0.025) 0.259 4.970 ( -1.131 -1.960 1.225) 2.573 5.015 ( 0.443 0.767 -0.218) 0.912 5.059 ( -0.194 -0.337 -0.604) 0.718 5.380 ( -0.724 -1.254 0.698) 1.607 5.403 ( -1.026 -1.777 -0.693) 2.166 6.229 ( 0.007 0.013 0.293) 0.293 6.230 ( -0.228 -0.394 -0.326) 0.560 8.915 ( 0.160 0.277 0.002) 0.319 8.917 ( 0.165 0.287 -0.055) 0.335 13.033 ( 1.112 1.926 -0.757) 2.349 13.056 ( 1.466 2.539 1.619) 3.349 13.097 ( 1.594 2.760 -1.041) 3.353 13.156 ( 1.618 2.803 -1.656) 3.635 13.304 ( -0.461 -0.799 1.215) 1.526 13.315 ( -0.355 -0.615 2.525) 2.623 13.387 ( -1.160 -2.009 -0.599) 2.396 13.456 ( -0.558 -0.967 -0.114) 1.123 13.760 ( -0.060 -0.105 -0.187) 0.223 13.783 ( -0.307 -0.532 -1.020) 1.191 ======================= Grid point 148 (30/43) ======================= q-point: (-0.33 0.56 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( -0.132 4.134 -0.553) 4.173 0.550 ( 0.260 3.890 -0.380) 3.918 0.692 ( -2.626 3.114 -0.251) 4.081 0.704 ( -0.785 -1.077 0.220) 1.351 0.746 ( -1.600 3.128 0.473) 3.545 0.808 ( 0.762 3.893 0.156) 3.970 0.976 ( -0.094 -1.285 -0.329) 1.330 1.287 ( 0.160 7.274 1.347) 7.399 1.357 ( 1.632 7.093 1.307) 7.395 1.391 ( 2.826 4.428 -1.532) 5.472 1.502 ( 1.202 -3.162 0.304) 3.397 1.546 ( 0.256 -0.599 0.042) 0.653 1.648 ( -0.396 -1.589 -1.188) 2.023 1.688 ( -2.398 0.013 0.293) 2.416 1.864 ( -1.543 -4.757 0.361) 5.014 1.984 ( -0.689 -2.901 -0.730) 3.070 2.264 ( -1.170 1.595 -0.050) 1.979 2.301 ( 0.216 0.620 0.371) 0.754 2.669 ( -0.032 -0.477 0.106) 0.490 2.678 ( -0.129 -0.730 -0.051) 0.743 2.816 ( -2.611 0.981 0.090) 2.791 2.857 ( -2.099 3.116 -0.101) 3.758 2.913 ( -0.029 1.887 0.529) 1.960 2.921 ( 0.149 2.708 -0.539) 2.765 3.036 ( 4.902 -1.002 0.847) 5.074 3.079 ( 2.826 -1.988 -1.259) 3.678 3.200 ( -2.336 -6.596 0.118) 6.998 3.226 ( 0.089 -3.323 0.057) 3.325 3.283 ( -1.668 -2.218 -0.039) 2.775 3.287 ( -1.068 -1.890 0.172) 2.178 3.914 ( -0.397 0.778 1.958) 2.144 3.970 ( -0.259 0.926 -1.728) 1.978 4.003 ( -0.236 1.097 0.054) 1.123 4.015 ( 0.239 0.771 -0.129) 0.817 4.444 ( 0.167 2.102 -1.202) 2.427 4.477 ( 0.714 1.708 0.988) 2.098 4.591 ( -0.985 2.335 -1.041) 2.739 4.617 ( 0.838 2.717 0.748) 2.940 4.720 ( -1.762 -1.452 0.172) 2.290 4.811 ( 0.209 0.962 0.255) 1.017 4.942 ( -0.318 -0.723 0.501) 0.936 4.994 ( 1.591 1.695 -0.028) 2.325 5.024 ( -0.205 0.016 -0.011) 0.206 5.045 ( -0.744 -0.324 -0.425) 0.916 5.363 ( 1.540 -3.523 0.312) 3.858 5.377 ( 1.443 -4.081 -0.332) 4.341 6.224 ( -0.002 -0.344 -0.188) 0.392 6.230 ( 0.356 -0.552 0.168) 0.678 8.920 ( -0.070 0.424 0.015) 0.430 8.923 ( 0.112 0.230 -0.072) 0.266 13.075 ( -0.134 3.599 -1.448) 3.881 13.107 ( 0.719 2.788 2.769) 3.995 13.152 ( -0.687 5.056 -1.189) 5.239 13.212 ( 0.963 2.722 -0.869) 3.015 13.276 ( -2.063 0.788 1.233) 2.529 13.308 ( 0.450 -0.327 1.108) 1.240 13.336 ( -1.433 -2.252 -1.354) 2.993 13.420 ( -1.835 -0.947 0.534) 2.133 13.761 ( 0.257 -0.001 -0.280) 0.380 13.770 ( -0.410 -0.456 -0.515) 0.800 ======================= Grid point 158 (31/43) ======================= q-point: (-0.33 -0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 0.000 0.000 -0.306) 0.306 0.596 ( 0.000 0.000 -0.426) 0.426 0.688 ( -0.140 -0.242 0.064) 0.287 0.688 ( 0.140 0.242 0.064) 0.287 0.842 ( -0.768 -1.331 -0.132) 1.542 0.842 ( 0.768 1.331 -0.132) 1.542 0.933 ( -0.000 -0.000 -0.049) 0.049 1.366 ( 0.000 0.000 0.787) 0.787 1.415 ( -0.304 -0.526 0.969) 1.144 1.415 ( 0.304 0.526 0.969) 1.144 1.524 ( -1.303 -2.256 -1.366) 2.941 1.524 ( 1.303 2.256 -1.366) 2.941 1.670 ( -1.144 -1.982 0.474) 2.337 1.670 ( 1.144 1.982 0.474) 2.337 1.803 ( 0.000 0.000 1.125) 1.125 1.943 ( -0.000 -0.000 -1.417) 1.417 2.293 ( -0.606 -1.049 0.158) 1.222 2.293 ( 0.606 1.049 0.158) 1.222 2.660 ( -0.287 -0.498 -0.086) 0.581 2.660 ( 0.287 0.498 -0.086) 0.581 2.824 ( 0.000 0.000 -0.506) 0.506 2.889 ( 0.000 0.000 0.505) 0.505 2.981 ( -0.654 -1.133 0.357) 1.356 2.981 ( 0.654 1.133 0.357) 1.356 3.025 ( -0.960 -1.663 -0.399) 1.961 3.025 ( 0.960 1.663 -0.399) 1.961 3.098 ( 0.000 0.000 -0.375) 0.375 3.163 ( 0.000 0.000 0.137) 0.137 3.275 ( -0.181 -0.313 0.079) 0.370 3.275 ( 0.181 0.313 0.079) 0.370 3.922 ( 0.000 0.000 2.248) 2.248 3.980 ( 0.000 0.000 -2.082) 2.082 4.018 ( -0.185 -0.321 -0.033) 0.372 4.018 ( 0.185 0.321 -0.033) 0.372 4.479 ( -0.556 -0.964 -0.412) 1.187 4.479 ( 0.556 0.964 -0.412) 1.187 4.655 ( -0.686 -1.189 0.439) 1.441 4.655 ( 0.686 1.189 0.439) 1.441 4.673 ( -0.000 -0.000 -1.038) 1.038 4.800 ( 0.000 0.000 2.035) 2.035 4.943 ( 0.000 0.000 -1.058) 1.058 5.024 ( -0.205 -0.355 -0.036) 0.411 5.024 ( 0.205 0.355 -0.036) 0.411 5.036 ( 0.000 0.000 0.139) 0.139 5.328 ( -0.181 -0.313 -0.029) 0.362 5.328 ( 0.181 0.313 -0.029) 0.362 6.222 ( -0.095 -0.165 0.001) 0.191 6.222 ( 0.095 0.165 0.001) 0.191 8.925 ( -0.041 -0.071 -0.030) 0.087 8.925 ( 0.041 0.071 -0.030) 0.087 13.119 ( 0.000 0.000 -2.067) 2.067 13.139 ( 0.000 0.000 3.694) 3.694 13.228 ( -0.153 -0.265 -0.517) 0.601 13.228 ( 0.153 0.265 -0.517) 0.601 13.283 ( -0.000 -0.000 -2.403) 2.403 13.304 ( -0.330 -0.572 0.855) 1.080 13.304 ( 0.330 0.572 0.855) 1.080 13.399 ( 0.000 0.000 0.760) 0.760 13.763 ( -0.122 -0.211 -0.321) 0.403 13.763 ( 0.122 0.211 -0.321) 0.403 ======================= Grid point 182 (32/43) ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( 0.000 0.000 -6.794) 6.794 0.390 ( 0.000 0.000 -6.794) 6.794 0.390 ( 0.000 0.000 6.794) 6.794 0.390 ( 0.000 0.000 6.794) 6.794 0.391 ( 0.000 0.000 -1.674) 1.674 0.391 ( 0.000 0.000 1.674) 1.674 0.616 ( 0.000 -0.000 -3.106) 3.106 0.616 ( 0.000 0.000 -3.106) 3.106 0.616 ( 0.000 -0.000 3.106) 3.106 0.616 ( 0.000 0.000 3.106) 3.106 0.685 ( 0.000 0.000 -13.494) 13.494 0.685 ( 0.000 0.000 13.494) 13.494 1.898 ( 0.000 0.000 -2.195) 2.195 1.898 ( 0.000 0.000 -2.195) 2.195 1.898 ( 0.000 0.000 2.195) 2.195 1.898 ( 0.000 0.000 2.195) 2.195 2.224 ( 0.000 0.000 -1.102) 1.102 2.224 ( 0.000 -0.000 1.102) 1.102 2.641 ( 0.000 0.000 -0.413) 0.413 2.641 ( 0.000 0.000 -0.413) 0.413 2.641 ( 0.000 0.000 0.413) 0.413 2.641 ( 0.000 -0.000 0.413) 0.413 2.845 ( 0.000 0.000 -0.288) 0.288 2.845 ( 0.000 0.000 0.288) 0.288 3.313 ( 0.000 0.000 -0.452) 0.452 3.313 ( 0.000 0.000 0.452) 0.452 3.313 ( 0.000 -0.000 -0.452) 0.452 3.313 ( 0.000 0.000 0.452) 0.452 3.595 ( 0.000 0.000 -1.167) 1.167 3.595 ( 0.000 0.000 1.167) 1.167 3.847 ( 0.000 -0.000 -1.287) 1.287 3.847 ( -0.000 -0.000 -1.287) 1.287 3.847 ( 0.000 0.000 1.287) 1.287 3.847 ( -0.000 -0.000 1.287) 1.287 4.379 ( 0.000 0.000 -1.822) 1.822 4.379 ( 0.000 0.000 1.822) 1.822 4.536 ( 0.000 -0.000 -1.789) 1.789 4.536 ( 0.000 -0.000 -1.789) 1.789 4.536 ( 0.000 0.000 1.789) 1.789 4.536 ( 0.000 -0.000 1.789) 1.789 4.938 ( 0.000 -0.000 -1.686) 1.686 4.938 ( 0.000 -0.000 -1.686) 1.686 4.938 ( 0.000 0.000 1.686) 1.686 4.938 ( 0.000 -0.000 1.686) 1.686 5.920 ( 0.000 0.000 -0.747) 0.747 5.920 ( 0.000 -0.000 0.747) 0.747 6.329 ( 0.000 0.000 -0.613) 0.613 6.329 ( 0.000 0.000 0.613) 0.613 8.951 ( 0.000 0.000 -0.876) 0.876 8.951 ( 0.000 0.000 0.876) 0.876 12.756 ( 0.000 0.000 -1.006) 1.006 12.756 ( 0.000 -0.000 -1.006) 1.006 12.756 ( 0.000 0.000 1.006) 1.006 12.756 ( 0.000 0.000 1.006) 1.006 12.998 ( 0.000 0.000 -0.182) 0.182 12.998 ( 0.000 0.000 -0.182) 0.182 12.998 ( 0.000 0.000 0.182) 0.182 12.998 ( -0.000 0.000 0.182) 0.182 13.781 ( 0.000 0.000 -1.390) 1.390 13.781 ( 0.000 0.000 1.390) 1.390 ======================= Grid point 184 (33/43) ======================= q-point: ( 0.11 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.346 ( -2.516 0.496 -4.041) 4.786 0.346 ( -0.829 -2.427 4.041) 4.786 0.416 ( 0.800 0.022 -2.733) 2.848 0.416 ( 0.419 0.682 2.733) 2.848 0.548 ( 8.055 2.048 -2.161) 8.587 0.548 ( 5.801 5.951 2.161) 8.587 0.652 ( 3.483 3.402 -4.469) 6.609 0.652 ( 4.688 1.315 4.469) 6.609 0.752 ( 11.450 1.679 -6.024) 13.046 0.752 ( 7.179 9.077 6.024) 13.046 0.902 ( 17.528 11.423 -5.347) 21.594 0.902 ( 18.657 9.468 5.347) 21.594 1.908 ( 0.578 -0.351 -0.688) 0.965 1.908 ( -0.015 0.676 0.688) 0.965 1.940 ( 2.568 1.075 -0.441) 2.819 1.940 ( 2.215 1.686 0.441) 2.819 2.183 ( -2.136 -0.683 -1.161) 2.526 2.183 ( -1.660 -1.508 1.161) 2.526 2.598 ( -3.706 -1.828 -1.174) 4.296 2.598 ( -3.436 -2.295 1.174) 4.296 2.681 ( 3.369 1.432 -0.166) 3.664 2.681 ( 2.925 2.201 0.166) 3.664 2.884 ( 2.619 1.050 -0.412) 2.851 2.884 ( 2.219 1.742 0.412) 2.851 3.283 ( -1.625 -2.828 -0.973) 3.404 3.283 ( -3.262 0.007 0.973) 3.404 3.333 ( 1.298 -1.066 -1.202) 2.065 3.333 ( -0.274 1.657 1.202) 2.065 3.534 ( -4.512 -2.376 -0.833) 5.167 3.534 ( -4.314 -2.719 0.833) 5.167 3.854 ( 0.669 0.355 -0.687) 1.022 3.854 ( 0.642 0.402 0.687) 1.022 3.881 ( 2.194 1.193 -0.534) 2.554 3.881 ( 2.130 1.304 0.534) 2.554 4.378 ( 0.120 -0.377 -1.201) 1.265 4.378 ( -0.267 0.292 1.201) 1.265 4.534 ( 0.417 0.818 -0.857) 1.256 4.534 ( 0.917 -0.048 0.857) 1.256 4.585 ( 3.941 -0.112 -1.483) 4.213 4.585 ( 1.874 3.469 1.483) 4.213 4.935 ( -0.914 1.858 -1.354) 2.474 4.935 ( 1.153 -1.720 1.354) 2.474 4.997 ( 2.288 3.666 -1.105) 4.461 4.997 ( 4.319 0.149 1.105) 4.461 5.865 ( -4.524 -2.686 -0.200) 5.265 5.865 ( -4.588 -2.575 0.200) 5.265 6.312 ( -1.263 -0.661 -0.530) 1.521 6.312 ( -1.204 -0.764 0.530) 1.521 8.935 ( -0.935 -0.649 -0.435) 1.218 8.935 ( -1.029 -0.485 0.435) 1.218 12.788 ( 2.588 1.842 -0.962) 3.319 12.788 ( 2.889 1.320 0.962) 3.319 12.907 ( 8.906 5.592 -3.675) 11.140 12.907 ( 9.296 4.917 3.675) 11.140 13.023 ( 2.381 1.687 -0.753) 3.014 13.023 ( 2.651 1.219 0.753) 3.014 13.050 ( 4.532 2.168 -1.150) 5.154 13.050 ( 4.144 2.841 1.150) 5.154 13.779 ( -0.208 -0.097 -1.240) 1.261 13.779 ( -0.188 -0.131 1.240) 1.261 ======================= Grid point 186 (34/43) ======================= q-point: ( 0.22 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.317 ( -1.449 3.573 -4.626) 6.022 0.317 ( 2.370 -3.042 4.626) 6.022 0.446 ( 2.707 0.664 -0.711) 2.877 0.446 ( 1.929 2.012 0.711) 2.877 0.668 ( 3.447 2.560 -0.995) 4.407 0.668 ( 3.940 1.705 0.995) 4.407 0.775 ( 5.084 6.422 -4.838) 9.513 0.775 ( 8.104 1.192 4.838) 9.513 0.992 ( 11.053 4.491 -3.642) 12.474 0.992 ( 9.415 7.327 3.642) 12.474 1.335 ( 17.110 9.841 -2.001) 19.840 1.335 ( 17.078 9.897 2.001) 19.840 1.866 ( -2.746 -4.660 -1.803) 5.701 1.866 ( -5.408 -0.048 1.803) 5.701 1.975 ( 1.045 -0.608 -0.883) 1.497 1.975 ( -0.004 1.209 0.883) 1.497 2.184 ( 1.955 0.574 -1.298) 2.416 2.184 ( 1.475 1.406 1.298) 2.416 2.522 ( -1.383 -1.709 -1.192) 2.501 2.522 ( -2.171 -0.343 1.192) 2.501 2.763 ( 3.443 2.104 -0.662) 4.089 2.763 ( 3.544 1.929 0.662) 4.089 2.924 ( 0.975 0.356 -1.358) 1.709 2.924 ( 0.796 0.666 1.358) 1.709 3.201 ( -3.751 -3.777 -1.209) 5.458 3.201 ( -5.146 -1.360 1.209) 5.458 3.321 ( -1.227 -1.216 -1.791) 2.488 3.321 ( -1.666 -0.455 1.791) 2.488 3.444 ( -2.681 -1.516 -0.230) 3.089 3.444 ( -2.654 -1.564 0.230) 3.089 3.876 ( 1.323 0.712 -0.956) 1.780 3.876 ( 1.278 0.789 0.956) 1.780 3.923 ( 1.904 0.090 -0.322) 1.933 3.923 ( 1.030 1.604 0.322) 1.933 4.378 ( 0.179 0.026 -0.667) 0.691 4.378 ( 0.112 0.142 0.667) 0.691 4.559 ( 2.134 -0.520 -0.566) 2.269 4.559 ( 0.616 2.108 0.566) 2.269 4.650 ( 3.406 -0.318 -0.505) 3.458 4.650 ( 1.428 3.109 0.505) 3.458 4.947 ( 0.870 0.970 -0.780) 1.519 4.947 ( 1.276 0.268 0.780) 1.519 5.043 ( -0.349 1.926 -1.879) 2.713 5.043 ( 1.493 -1.265 1.879) 2.713 5.727 ( -7.148 -4.212 -0.086) 8.297 5.727 ( -7.222 -4.085 0.086) 8.297 6.281 ( -1.494 -0.657 -0.162) 1.640 6.281 ( -1.316 -0.965 0.162) 1.640 8.918 ( -0.401 -0.380 -0.345) 0.651 8.918 ( -0.529 -0.157 0.345) 0.651 12.870 ( 4.187 2.332 -0.852) 4.867 12.870 ( 4.113 2.460 0.852) 4.867 13.025 ( 2.509 0.734 -0.968) 2.787 13.025 ( 1.890 1.806 0.968) 2.787 13.141 ( 6.909 2.604 -2.822) 7.905 13.141 ( 5.710 4.681 2.822) 7.905 13.184 ( 7.054 3.628 -1.689) 8.110 13.184 ( 6.669 4.295 1.689) 8.110 13.773 ( -0.275 -0.083 -0.851) 0.898 13.773 ( -0.210 -0.197 0.851) 0.898 ======================= Grid point 188 (35/43) ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.373 ( 1.738 4.078 -2.488) 5.083 0.373 ( 4.401 -0.533 2.488) 5.083 0.538 ( 7.018 2.179 -1.860) 7.580 0.538 ( 5.396 4.989 1.860) 7.580 0.726 ( 1.519 1.046 -0.584) 1.934 0.726 ( 1.665 0.792 0.584) 1.934 0.930 ( 4.980 6.198 -2.578) 8.358 0.930 ( 7.858 1.214 2.578) 8.358 1.166 ( 4.175 2.647 -2.496) 5.538 1.166 ( 4.380 2.292 2.496) 5.538 1.588 ( 3.871 2.418 -1.854) 4.926 1.588 ( 4.029 2.144 1.854) 4.926 1.763 ( -3.033 -3.794 -1.895) 5.214 1.763 ( -4.802 -0.730 1.895) 5.214 1.977 ( 1.860 -1.370 -1.363) 2.682 1.977 ( -0.256 2.296 1.363) 2.682 2.231 ( 2.218 0.729 -1.216) 2.633 2.231 ( 1.740 1.556 1.216) 2.633 2.557 ( 4.907 2.197 -0.873) 5.447 2.557 ( 4.356 3.151 0.873) 5.447 2.819 ( 1.329 0.794 -1.354) 2.057 2.819 ( 1.352 0.754 1.354) 2.057 2.923 ( -0.904 -0.556 -1.768) 2.062 2.923 ( -0.934 -0.505 1.768) 2.062 3.104 ( -3.618 -2.078 -1.428) 4.409 3.104 ( -3.608 -2.094 1.428) 4.409 3.280 ( -1.794 -0.920 -1.639) 2.599 3.280 ( -1.694 -1.094 1.639) 2.599 3.420 ( 0.581 -0.663 -0.196) 0.903 3.420 ( -0.284 0.834 0.196) 0.903 3.908 ( 1.391 0.689 -1.313) 2.033 3.908 ( 1.292 0.860 1.313) 2.033 3.954 ( 1.735 0.247 -0.033) 1.753 3.954 ( 1.081 1.380 0.033) 1.753 4.383 ( -0.668 1.634 -1.471) 2.298 4.383 ( 1.081 -1.396 1.471) 2.298 4.592 ( 1.639 0.333 -1.205) 2.061 4.592 ( 1.108 1.253 1.205) 2.061 4.689 ( 1.510 0.023 0.121) 1.515 4.689 ( 0.776 1.296 -0.121) 1.515 4.980 ( 1.871 0.191 -1.107) 2.182 4.980 ( 1.101 1.525 1.107) 2.182 5.033 ( -1.693 0.569 -1.004) 2.049 5.033 ( -0.354 -1.750 1.004) 2.049 5.557 ( -7.235 -4.264 -0.429) 8.409 5.557 ( -7.310 -4.133 0.429) 8.409 6.252 ( -1.021 -0.773 -0.136) 1.288 6.252 ( -1.180 -0.498 0.136) 1.288 8.913 ( -0.017 -0.101 -0.269) 0.288 8.913 ( -0.096 0.036 0.269) 0.288 12.961 ( 3.822 1.384 -0.659) 4.118 12.961 ( 3.109 2.618 0.659) 4.118 13.061 ( 1.505 0.101 -2.023) 2.523 13.061 ( 0.840 1.253 2.023) 2.523 13.264 ( 4.697 1.693 -1.687) 5.270 13.264 ( 3.815 3.221 1.687) 5.270 13.331 ( 6.063 2.435 -1.621) 6.732 13.331 ( 5.141 4.033 1.621) 6.732 13.769 ( -0.143 -0.046 -0.513) 0.534 13.769 ( -0.111 -0.101 0.513) 0.534 ======================= Grid point 190 (36/43) ======================= q-point: ( 0.44 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( 0.925 0.609 -0.784) 1.357 0.419 ( 0.990 0.496 0.784) 1.357 0.692 ( 5.801 1.959 -1.926) 6.419 0.692 ( 4.597 4.045 1.926) 6.419 0.747 ( 0.672 -0.002 -0.440) 0.803 0.747 ( 0.335 0.583 0.440) 0.803 1.037 ( 4.296 -1.912 -0.385) 4.718 1.037 ( 0.493 4.676 0.385) 4.718 1.188 ( -0.446 -1.519 -1.958) 2.518 1.188 ( -1.539 0.373 1.958) 2.518 1.585 ( -1.769 0.008 -2.707) 3.234 1.585 ( -0.877 -1.536 2.707) 3.234 1.702 ( -2.224 0.273 -1.756) 2.847 1.702 ( -0.876 -2.062 1.756) 2.847 2.015 ( 2.223 -0.599 -0.650) 2.392 2.015 ( 0.592 2.225 0.650) 2.392 2.264 ( 0.720 0.535 -0.590) 1.074 2.264 ( 0.824 0.356 0.590) 1.074 2.679 ( 4.681 2.159 -0.955) 5.243 2.679 ( 4.210 2.975 0.955) 5.243 2.833 ( 0.566 -0.353 -0.660) 0.938 2.833 ( -0.023 0.667 0.660) 0.938 2.884 ( -2.120 -1.175 -1.413) 2.806 2.884 ( -2.078 -1.248 1.413) 2.806 3.049 ( -1.108 -0.734 -1.729) 2.181 3.049 ( -1.189 -0.593 1.729) 2.181 3.253 ( -0.469 -0.585 -0.844) 1.129 3.253 ( -0.741 -0.114 0.844) 1.129 3.430 ( 0.794 -0.498 -0.265) 0.974 3.430 ( -0.035 0.936 0.265) 0.974 3.931 ( 0.471 0.494 -1.376) 1.536 3.931 ( 0.663 0.161 1.376) 1.536 3.982 ( 0.704 0.592 -0.255) 0.954 3.982 ( 0.864 0.314 0.255) 0.954 4.387 ( -0.867 1.712 -1.416) 2.384 4.387 ( 1.049 -1.606 1.416) 2.384 4.614 ( -0.138 1.378 -1.590) 2.109 4.614 ( 1.125 -0.808 1.590) 2.109 4.708 ( 0.759 -0.026 -0.350) 0.836 4.708 ( 0.357 0.670 0.350) 0.836 4.987 ( -0.059 -1.324 -0.812) 1.554 4.987 ( -1.176 0.611 0.812) 1.554 5.030 ( 0.987 -0.272 -1.566) 1.871 5.030 ( 0.258 0.991 1.566) 1.871 5.427 ( -3.446 -1.793 -0.867) 3.981 5.427 ( -3.276 -2.088 0.867) 3.981 6.234 ( -0.519 -0.072 -0.259) 0.584 6.234 ( -0.322 -0.413 0.259) 0.584 8.913 ( 0.046 -0.008 -0.108) 0.118 8.913 ( 0.016 0.044 0.108) 0.118 13.015 ( 1.845 -0.474 -0.299) 1.929 13.015 ( 0.512 1.835 0.299) 1.929 13.081 ( 0.900 -0.285 -1.842) 2.070 13.081 ( 0.203 0.922 1.842) 2.070 13.330 ( 1.729 0.428 -0.805) 1.954 13.330 ( 1.235 1.283 0.805) 1.954 13.422 ( 2.749 0.203 -1.811) 3.298 13.422 ( 1.550 2.279 1.811) 3.298 13.767 ( 0.033 -0.088 -0.687) 0.694 13.767 ( -0.059 0.072 0.687) 0.694 ======================= Grid point 202 (37/43) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.288 ( -1.253 -2.170 5.826) 6.342 0.365 ( 0.823 1.426 -1.974) 2.570 0.462 ( 1.180 2.044 0.739) 2.473 0.464 ( 1.575 2.727 -1.269) 3.396 0.584 ( 2.388 4.136 1.547) 5.020 0.651 ( 2.118 3.668 -1.764) 4.588 0.718 ( 3.708 6.423 5.293) 9.111 0.826 ( 4.532 7.850 -5.654) 10.683 0.847 ( 6.715 11.631 -4.263) 14.091 0.949 ( 5.925 10.262 4.198) 12.571 1.217 ( 10.825 18.749 2.429) 21.785 1.223 ( 10.198 17.663 -2.422) 20.539 1.861 ( -2.599 -4.502 -1.405) 5.385 1.912 ( -1.265 -2.191 1.353) 2.869 1.966 ( 0.903 1.564 0.580) 1.896 1.988 ( 1.449 2.510 -0.541) 2.949 2.157 ( -0.136 -0.235 -0.446) 0.522 2.179 ( 0.288 0.499 0.441) 0.725 2.532 ( -1.940 -3.361 -1.469) 4.149 2.544 ( -1.165 -2.018 1.363) 2.699 2.748 ( 2.721 4.713 -0.301) 5.450 2.752 ( 2.403 4.163 0.172) 4.810 2.901 ( 0.251 0.435 -0.741) 0.895 2.911 ( 0.105 0.182 0.711) 0.741 3.217 ( -2.099 -3.635 -1.365) 4.414 3.270 ( -1.630 -2.824 0.664) 3.328 3.296 ( -0.726 -1.258 0.014) 1.453 3.337 ( -0.749 -1.297 1.485) 2.109 3.454 ( -2.546 -4.411 0.152) 5.095 3.461 ( -2.519 -4.362 -0.757) 5.094 3.869 ( 0.635 1.100 0.607) 1.408 3.873 ( 0.628 1.088 -0.992) 1.600 3.892 ( 0.953 1.651 0.572) 1.990 3.933 ( 1.207 2.091 -0.502) 2.467 4.371 ( -0.085 -0.147 -0.029) 0.172 4.393 ( 0.740 1.282 0.504) 1.563 4.536 ( 0.555 0.962 -0.645) 1.284 4.570 ( -0.041 -0.071 -0.228) 0.242 4.602 ( 2.029 3.515 -0.534) 4.093 4.659 ( 1.962 3.398 0.337) 3.938 4.921 ( 0.150 0.261 1.490) 1.520 4.962 ( 0.279 0.484 -1.140) 1.269 5.014 ( 0.780 1.352 2.312) 2.789 5.058 ( 1.094 1.895 -2.094) 3.029 5.768 ( -3.918 -6.785 0.032) 7.835 5.771 ( -3.807 -6.594 -0.023) 7.614 6.288 ( -0.896 -1.553 0.259) 1.811 6.292 ( -0.737 -1.276 -0.237) 1.492 8.920 ( -0.364 -0.631 -0.340) 0.804 8.923 ( -0.320 -0.554 0.361) 0.734 12.846 ( 2.486 4.307 0.737) 5.027 12.847 ( 2.246 3.890 -0.867) 4.575 13.011 ( 2.037 3.528 0.736) 4.140 13.028 ( 2.511 4.350 -0.538) 5.052 13.084 ( 2.894 5.013 -2.849) 6.452 13.095 ( 3.570 6.183 4.277) 8.323 13.130 ( 3.327 5.763 -0.717) 6.693 13.159 ( 4.130 7.154 -0.653) 8.287 13.774 ( -0.173 -0.300 0.942) 1.004 13.775 ( -0.125 -0.217 -0.989) 1.020 ======================= Grid point 204 (38/43) ======================= q-point: ( 0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.312 ( 3.888 3.260 2.665) 5.731 0.415 ( 0.602 4.778 -0.578) 4.850 0.507 ( 0.701 4.540 -0.691) 4.645 0.529 ( 3.093 5.993 0.866) 6.800 0.674 ( 3.999 0.670 0.649) 4.106 0.709 ( 1.767 1.336 -0.798) 2.354 0.862 ( 4.852 6.183 2.342) 8.201 0.967 ( 2.043 11.562 -2.413) 11.987 1.110 ( 8.645 8.085 -1.952) 11.996 1.139 ( 4.837 7.471 2.079) 9.139 1.512 ( 7.991 6.824 -0.106) 10.509 1.524 ( 7.924 7.389 -0.355) 10.840 1.748 ( -3.004 -6.825 -1.694) 7.647 1.814 ( -4.434 -5.689 2.197) 7.540 1.968 ( -1.869 -0.516 -1.115) 2.237 2.014 ( -0.763 1.254 0.445) 1.534 2.186 ( 2.889 0.755 -0.835) 3.101 2.212 ( 2.407 1.845 0.705) 3.113 2.525 ( 2.188 2.933 -0.871) 3.761 2.548 ( 1.299 3.232 0.899) 3.598 2.819 ( 0.445 3.252 0.836) 3.387 2.826 ( 0.420 3.211 -0.670) 3.307 2.894 ( 1.062 -3.148 0.431) 3.350 2.901 ( 1.097 -2.662 -0.515) 2.925 3.149 ( -2.834 -1.646 -0.328) 3.293 3.175 ( -5.785 -1.263 0.259) 5.926 3.282 ( 0.107 -2.028 0.556) 2.106 3.301 ( -1.450 -1.322 0.308) 1.986 3.377 ( -0.845 -4.566 -0.206) 4.648 3.397 ( 0.377 -3.824 -0.274) 3.853 3.892 ( 0.893 1.299 0.029) 1.576 3.900 ( 1.173 0.854 -0.135) 1.458 3.935 ( 1.564 2.052 0.128) 2.583 3.965 ( 0.466 1.953 -0.200) 2.018 4.372 ( 0.016 0.533 0.938) 1.078 4.423 ( -0.048 3.131 -0.832) 3.240 4.553 ( 0.425 -0.225 -0.072) 0.486 4.577 ( 1.969 -0.237 -0.394) 2.022 4.675 ( 1.888 3.405 0.382) 3.912 4.708 ( 0.561 2.171 -0.812) 2.385 4.942 ( 1.612 0.421 1.091) 1.992 4.975 ( 1.048 0.367 -0.702) 1.313 5.025 ( -0.225 -0.255 1.837) 1.868 5.066 ( -1.140 0.162 -1.512) 1.900 5.613 ( -5.769 -6.943 -0.106) 9.028 5.619 ( -5.822 -6.649 0.057) 8.838 6.256 ( -0.937 -1.344 0.021) 1.639 6.266 ( -0.974 -0.894 0.003) 1.322 8.913 ( -0.074 -0.037 -0.332) 0.343 8.916 ( -0.173 0.013 0.302) 0.348 12.930 ( 2.776 3.546 -0.542) 4.536 12.944 ( 3.228 4.764 0.632) 5.790 13.060 ( 0.657 2.638 -1.180) 2.964 13.084 ( 0.153 3.828 1.310) 4.049 13.198 ( 4.757 3.037 -1.958) 5.974 13.224 ( 4.860 3.234 3.788) 6.959 13.249 ( 4.743 3.873 -1.268) 6.253 13.298 ( 4.363 5.386 -0.557) 6.954 13.768 ( -0.132 -0.279 0.426) 0.526 13.771 ( -0.141 -0.133 -0.578) 0.610 ======================= Grid point 206 (39/43) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( 2.053 4.748 1.042) 5.277 0.459 ( -0.786 4.394 -0.256) 4.471 0.609 ( 5.856 4.947 -1.909) 7.900 0.677 ( 4.512 7.725 1.474) 9.066 0.724 ( 1.823 -0.426 -0.032) 1.873 0.738 ( 0.992 0.178 0.098) 1.013 0.980 ( 3.045 2.854 -0.616) 4.218 1.105 ( 0.760 9.936 0.263) 9.968 1.225 ( -1.563 4.343 -0.052) 4.616 1.251 ( -0.736 6.450 0.580) 6.518 1.578 ( -1.406 -2.966 1.221) 3.502 1.606 ( -0.692 -0.616 -2.864) 3.010 1.685 ( -0.609 -4.584 1.337) 4.814 1.707 ( 0.767 -2.570 -0.269) 2.696 1.951 ( 2.197 -1.995 -1.160) 3.186 2.009 ( 0.546 -0.631 0.934) 1.252 2.239 ( 1.753 0.957 -0.231) 2.011 2.270 ( 1.297 2.073 0.307) 2.465 2.629 ( 3.779 4.181 -0.744) 5.684 2.643 ( 3.999 4.668 0.661) 6.182 2.818 ( 0.246 -0.680 0.030) 0.724 2.835 ( 0.285 -0.430 0.423) 0.667 2.890 ( -0.453 -1.184 0.296) 1.301 2.907 ( 0.555 -0.119 -0.411) 0.701 3.076 ( -4.064 -0.993 -0.735) 4.247 3.082 ( -3.516 -0.976 0.829) 3.742 3.257 ( -0.895 -1.054 0.157) 1.391 3.266 ( -1.176 -0.565 -0.123) 1.310 3.356 ( 3.504 -5.456 -0.056) 6.485 3.386 ( 2.462 -4.171 0.049) 4.844 3.921 ( 0.947 0.710 1.346) 1.792 3.927 ( 0.897 1.114 -1.278) 1.918 3.977 ( 0.828 1.793 -0.168) 1.982 3.988 ( 0.121 1.586 0.049) 1.591 4.382 ( -0.132 1.490 1.031) 1.817 4.443 ( -1.732 3.746 -1.415) 4.362 4.564 ( 1.937 -1.306 0.913) 2.508 4.607 ( 0.990 0.264 -1.174) 1.559 4.729 ( -0.057 2.868 0.060) 2.869 4.731 ( 0.525 2.636 0.241) 2.699 4.967 ( 0.795 -0.292 0.085) 0.851 4.998 ( 0.949 -1.238 -0.098) 1.562 5.014 ( -0.356 0.828 0.809) 1.211 5.040 ( -0.961 -0.245 -0.521) 1.120 5.458 ( -4.468 -5.168 0.034) 6.832 5.465 ( -4.630 -4.973 -0.107) 6.796 6.233 ( -0.478 -0.858 0.082) 0.985 6.243 ( -0.725 -0.500 -0.070) 0.883 8.914 ( -0.007 0.277 -0.216) 0.351 8.916 ( -0.095 0.290 0.150) 0.340 12.999 ( 1.459 2.454 -0.058) 2.855 13.034 ( 1.461 4.591 0.651) 4.862 13.090 ( -0.313 2.782 -1.925) 3.398 13.114 ( -1.026 3.803 1.520) 4.222 13.288 ( 3.385 0.715 -0.891) 3.573 13.307 ( 2.547 0.895 1.837) 3.265 13.356 ( 4.649 0.451 -1.608) 4.940 13.402 ( 3.076 2.219 0.843) 3.885 13.765 ( 0.033 -0.193 -0.266) 0.330 13.768 ( -0.050 -0.072 -0.033) 0.094 ======================= Grid point 208 (40/43) ======================= q-point: ( 0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( -2.079 3.601 0.020) 4.158 0.475 ( -2.171 3.759 0.778) 4.410 0.716 ( 0.132 -0.229 0.379) 0.462 0.734 ( 0.509 -0.882 -0.286) 1.058 0.755 ( -1.241 2.150 -2.262) 3.358 0.762 ( -0.541 0.936 0.630) 1.252 1.014 ( 0.234 -0.405 -2.520) 2.563 1.159 ( -3.638 6.301 2.951) 7.851 1.220 ( -2.814 4.874 0.814) 5.686 1.261 ( -4.022 6.966 -0.351) 8.051 1.546 ( 1.303 -2.258 0.525) 2.659 1.575 ( 0.629 -1.090 -2.836) 3.103 1.655 ( 1.189 -2.060 2.132) 3.195 1.707 ( -0.062 0.108 -0.413) 0.432 1.969 ( 2.200 -3.811 -1.240) 4.572 2.016 ( 1.295 -2.242 1.039) 2.790 2.259 ( -0.102 0.177 0.454) 0.498 2.291 ( -0.588 1.019 -0.190) 1.192 2.692 ( 0.578 -1.001 -0.351) 1.208 2.698 ( 0.619 -1.071 0.173) 1.249 2.849 ( -0.814 1.410 0.508) 1.706 2.856 ( 0.589 -1.020 0.720) 1.380 2.866 ( -1.445 2.503 -0.475) 2.929 2.881 ( -0.608 1.053 -0.698) 1.402 3.034 ( 0.345 -0.597 -1.573) 1.718 3.036 ( 0.313 -0.542 1.925) 2.024 3.243 ( 0.239 -0.413 -0.445) 0.652 3.255 ( -0.040 0.069 0.372) 0.380 3.363 ( 3.334 -5.774 -0.215) 6.671 3.387 ( 2.719 -4.709 0.198) 5.441 3.933 ( -0.027 0.048 1.707) 1.708 3.943 ( -0.414 0.717 -1.639) 1.836 3.992 ( -0.405 0.702 0.077) 0.814 3.998 ( -0.467 0.809 -0.163) 0.948 4.390 ( -0.982 1.700 0.847) 2.138 4.444 ( -1.986 3.439 -1.104) 4.122 4.579 ( 0.616 -1.068 0.720) 1.428 4.615 ( 0.259 -0.448 -1.325) 1.422 4.740 ( -0.967 1.675 -0.269) 1.953 4.757 ( -1.668 2.890 1.274) 3.572 4.967 ( 0.116 -0.201 -0.231) 0.327 4.987 ( 0.448 -0.776 0.029) 0.896 5.020 ( 0.168 -0.291 -1.223) 1.268 5.042 ( -0.033 0.057 1.200) 1.202 5.388 ( 0.935 -1.620 0.827) 2.045 5.395 ( 0.809 -1.401 -0.858) 1.831 6.225 ( 0.192 -0.333 0.240) 0.453 6.234 ( 0.023 -0.040 -0.232) 0.237 8.916 ( -0.169 0.292 -0.091) 0.349 8.917 ( -0.180 0.311 0.013) 0.359 13.023 ( -0.724 1.254 0.236) 1.468 13.070 ( -2.023 3.505 0.470) 4.074 13.103 ( -1.381 2.392 -2.094) 3.466 13.123 ( -1.784 3.089 1.589) 3.905 13.322 ( 0.647 -1.121 -0.413) 1.358 13.332 ( 0.609 -1.055 1.071) 1.622 13.400 ( 1.360 -2.355 -2.024) 3.390 13.440 ( 0.301 -0.521 1.611) 1.719 13.765 ( 0.090 -0.156 -0.779) 0.800 13.768 ( 0.033 -0.058 0.402) 0.408 ======================= Grid point 224 (41/43) ======================= q-point: ( 0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 3.872 6.706 -0.453) 7.757 0.491 ( 1.867 3.234 0.440) 3.760 0.599 ( 2.952 5.113 -1.353) 6.057 0.679 ( 4.719 8.173 1.573) 9.568 0.695 ( 0.819 1.419 0.132) 1.644 0.728 ( 0.353 0.611 -0.096) 0.712 0.971 ( 2.391 4.141 -1.230) 4.937 1.159 ( 4.322 7.486 2.455) 8.986 1.277 ( 3.268 5.661 2.098) 6.865 1.302 ( 5.466 9.467 -3.218) 11.396 1.577 ( -1.291 -2.235 1.296) 2.888 1.608 ( 0.526 0.910 -2.438) 2.655 1.639 ( -0.371 -0.643 -1.739) 1.891 1.675 ( -3.807 -6.594 2.411) 7.987 1.927 ( -1.663 -2.881 -1.650) 3.713 1.998 ( -1.283 -2.222 1.214) 2.838 2.228 ( 1.444 2.501 -0.790) 2.994 2.266 ( 1.653 2.863 0.787) 3.398 2.625 ( 3.312 5.736 -0.450) 6.638 2.633 ( 2.570 4.451 0.388) 5.155 2.816 ( -1.184 -2.051 1.115) 2.618 2.829 ( -1.547 -2.679 -0.898) 3.222 2.882 ( 0.743 1.288 0.295) 1.516 2.889 ( 1.307 2.263 0.079) 2.615 3.117 ( -1.209 -2.093 0.640) 2.500 3.142 ( -1.589 -2.752 -1.074) 3.355 3.241 ( -1.474 -2.553 0.586) 3.006 3.277 ( -0.746 -1.292 1.307) 1.983 3.299 ( -1.619 -2.804 -1.132) 3.430 3.307 ( -2.073 -3.590 -0.251) 4.153 3.916 ( 0.574 0.994 1.820) 2.152 3.924 ( 0.960 1.662 -1.749) 2.596 3.981 ( 1.207 2.090 -0.286) 2.430 3.997 ( 0.691 1.197 0.145) 1.390 4.396 ( 0.977 1.693 0.667) 2.066 4.483 ( 1.169 2.024 -1.018) 2.550 4.539 ( 0.109 0.188 0.959) 0.983 4.603 ( 1.413 2.448 -1.214) 3.076 4.728 ( 0.036 0.062 -1.345) 1.347 4.748 ( 1.930 3.343 1.258) 4.060 4.966 ( 1.067 1.848 1.284) 2.491 4.973 ( -0.093 -0.161 -0.965) 0.983 5.024 ( -0.070 -0.121 1.388) 1.395 5.049 ( -0.957 -1.657 -1.098) 2.206 5.472 ( -3.920 -6.789 -0.313) 7.846 5.481 ( -3.973 -6.882 0.191) 7.949 6.233 ( -0.549 -0.951 -0.030) 1.098 6.247 ( -0.529 -0.917 0.050) 1.060 8.916 ( 0.164 0.284 -0.262) 0.420 8.919 ( 0.125 0.216 0.170) 0.302 13.001 ( 1.964 3.402 0.124) 3.930 13.045 ( 3.003 5.201 0.566) 6.033 13.118 ( 1.650 2.858 -1.738) 3.729 13.159 ( 1.845 3.196 1.192) 3.878 13.254 ( 1.483 2.569 -1.520) 3.333 13.274 ( 1.051 1.820 2.853) 3.544 13.313 ( 1.376 2.383 -1.170) 2.990 13.382 ( 1.697 2.939 0.181) 3.399 13.764 ( -0.090 -0.156 -0.030) 0.182 13.768 ( -0.077 -0.133 -0.357) 0.389 ======================= Grid point 226 (42/43) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 0.390 4.744 -0.414) 4.778 0.541 ( -0.444 3.758 0.479) 3.814 0.695 ( 1.771 1.268 -0.313) 2.200 0.708 ( 0.916 -1.154 -0.201) 1.487 0.761 ( 2.674 4.218 -1.067) 5.107 0.809 ( 0.426 4.803 0.257) 4.828 1.011 ( 0.195 0.107 -3.985) 3.991 1.258 ( -0.581 5.293 4.498) 6.970 1.337 ( -2.404 5.976 1.960) 6.733 1.411 ( -2.359 7.160 -2.221) 7.859 1.513 ( -0.673 -2.181 -0.723) 2.395 1.543 ( -0.497 -4.441 0.649) 4.515 1.635 ( -0.406 0.383 -0.283) 0.626 1.689 ( 2.567 -0.095 0.156) 2.574 1.890 ( 1.366 -3.606 -2.326) 4.503 1.956 ( 0.642 -3.892 2.090) 4.464 2.266 ( 0.547 1.465 -0.217) 1.579 2.300 ( 0.280 0.616 0.484) 0.831 2.672 ( 0.228 -0.377 -0.082) 0.448 2.677 ( 0.195 -1.163 0.048) 1.181 2.824 ( 1.742 0.259 -0.646) 1.876 2.851 ( 2.675 3.793 0.468) 4.665 2.905 ( 0.221 2.808 0.749) 2.914 2.923 ( 0.163 2.035 -0.315) 2.065 3.053 ( -3.385 -1.833 0.936) 3.962 3.058 ( -4.783 -0.867 -1.010) 4.964 3.206 ( 3.190 -6.888 -0.481) 7.606 3.223 ( -0.071 -3.964 0.347) 3.980 3.276 ( 0.422 -0.387 0.375) 0.685 3.294 ( 1.705 -2.958 -0.262) 3.424 3.933 ( 0.332 0.481 2.119) 2.199 3.954 ( 0.433 1.318 -2.095) 2.513 4.006 ( -0.065 0.994 -0.235) 1.023 4.011 ( -0.029 0.708 0.212) 0.740 4.429 ( -0.140 2.725 0.344) 2.751 4.486 ( -0.664 0.109 0.018) 0.673 4.585 ( 1.411 3.685 -0.346) 3.961 4.633 ( -1.735 2.238 -0.816) 2.947 4.730 ( 1.688 -1.878 -0.745) 2.632 4.794 ( 0.200 1.855 1.793) 2.588 4.965 ( 0.163 -1.136 -1.507) 1.894 4.991 ( -1.182 1.677 0.311) 2.075 5.022 ( -0.185 0.028 0.211) 0.282 5.032 ( 0.953 -0.194 0.680) 1.187 5.368 ( -1.635 -3.681 0.168) 4.031 5.373 ( -1.405 -3.950 -0.276) 4.201 6.221 ( -0.116 -0.274 0.062) 0.304 6.232 ( -0.225 -0.595 -0.050) 0.638 8.922 ( 0.001 0.363 -0.147) 0.392 8.923 ( -0.046 0.317 0.016) 0.320 13.053 ( 0.179 2.730 0.815) 2.854 13.133 ( 0.612 5.174 0.735) 5.262 13.161 ( -0.808 4.082 -2.743) 4.984 13.191 ( -1.828 3.210 1.099) 3.854 13.292 ( 1.609 -1.073 0.885) 2.127 13.299 ( 1.352 -0.503 0.332) 1.480 13.343 ( 1.939 -1.716 -1.458) 2.971 13.415 ( 1.120 -0.716 1.021) 1.676 13.762 ( 0.037 -0.050 -0.446) 0.451 13.766 ( -0.009 -0.150 -0.125) 0.195 ======================= Grid point 244 (43/43) ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 7.23e-05 7.23e-05 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( -0.000 -0.000 -0.561) 0.561 0.587 ( -0.000 -0.000 0.437) 0.437 0.689 ( -0.042 -0.072 0.006) 0.083 0.689 ( 0.042 0.072 0.006) 0.083 0.846 ( -0.846 -1.465 -0.463) 1.754 0.846 ( 0.846 1.465 -0.463) 1.754 0.998 ( 0.000 0.000 -6.448) 6.448 1.318 ( -0.000 -0.000 5.769) 5.769 1.418 ( -1.511 -2.617 0.786) 3.122 1.418 ( 1.511 2.617 0.786) 3.122 1.515 ( -0.477 -0.826 -0.700) 1.183 1.515 ( 0.477 0.826 -0.700) 1.183 1.676 ( -1.050 -1.818 -0.021) 2.099 1.676 ( 1.050 1.818 -0.021) 2.099 1.845 ( -0.000 -0.000 -3.103) 3.103 1.902 ( 0.000 0.000 2.807) 2.807 2.293 ( -0.569 -0.985 0.172) 1.151 2.293 ( 0.569 0.985 0.172) 1.151 2.658 ( -0.010 -0.017 0.058) 0.061 2.658 ( 0.010 0.017 0.058) 0.061 2.826 ( 0.000 0.000 -0.737) 0.737 2.889 ( -0.000 -0.000 0.510) 0.510 2.978 ( -0.920 -1.593 0.594) 1.933 2.978 ( 0.920 1.593 0.594) 1.933 3.029 ( -1.157 -2.004 -0.625) 2.396 3.029 ( 1.157 2.004 -0.625) 2.396 3.101 ( 0.000 0.000 -0.701) 0.701 3.156 ( -0.000 -0.000 0.828) 0.828 3.276 ( -0.041 -0.071 -0.025) 0.086 3.276 ( 0.041 0.071 -0.025) 0.086 3.938 ( -0.000 -0.000 2.303) 2.303 3.969 ( -0.000 -0.000 -2.466) 2.466 4.017 ( -0.058 -0.101 0.096) 0.151 4.017 ( 0.058 0.101 0.096) 0.151 4.472 ( -0.723 -1.253 0.186) 1.458 4.472 ( 0.723 1.253 0.186) 1.458 4.666 ( -0.803 -1.391 -0.476) 1.675 4.666 ( 0.803 1.391 -0.476) 1.675 4.669 ( 0.000 0.000 -0.647) 0.647 4.803 ( -0.000 -0.000 1.655) 1.655 4.951 ( -0.000 -0.000 -1.803) 1.803 5.021 ( -0.114 -0.197 0.265) 0.350 5.021 ( 0.114 0.197 0.265) 0.350 5.030 ( -0.000 -0.000 0.826) 0.826 5.329 ( -0.062 -0.107 -0.065) 0.139 5.329 ( 0.062 0.107 -0.065) 0.139 6.222 ( -0.173 -0.299 0.006) 0.345 6.222 ( 0.173 0.299 0.006) 0.345 8.926 ( -0.013 -0.023 -0.078) 0.083 8.926 ( 0.013 0.023 -0.078) 0.083 13.085 ( -0.000 -0.000 1.460) 1.460 13.218 ( -0.000 -0.000 -4.466) 4.466 13.219 ( -0.242 -0.419 0.268) 0.553 13.219 ( 0.242 0.419 0.268) 0.553 13.240 ( 0.000 0.000 2.117) 2.117 13.312 ( -0.011 -0.018 0.129) 0.131 13.312 ( 0.011 0.018 0.129) 0.131 13.397 ( -0.000 -0.000 0.890) 0.890 13.763 ( -0.058 -0.101 -0.330) 0.351 13.763 ( 0.058 0.101 -0.330) 0.351 =================== 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 3/19440 10.0 0.279 0.279 0.226 -0.000 -0.000 -0.000 3/19440 20.0 0.196 0.196 0.100 0.000 -0.000 0.000 3/19440 30.0 0.150 0.150 0.065 0.000 -0.000 0.000 3/19440 40.0 0.126 0.126 0.050 0.000 -0.000 0.000 3/19440 50.0 0.115 0.115 0.041 0.000 -0.000 -0.000 3/19440 60.0 0.108 0.108 0.036 0.000 -0.000 -0.000 3/19440 70.0 0.103 0.103 0.032 0.000 -0.000 -0.000 3/19440 80.0 0.099 0.099 0.030 0.000 -0.000 -0.000 3/19440 90.0 0.095 0.095 0.027 0.000 -0.000 -0.000 3/19440 100.0 0.092 0.092 0.026 0.000 -0.000 -0.000 3/19440 110.0 0.088 0.088 0.024 0.000 -0.000 -0.000 3/19440 120.0 0.085 0.085 0.023 0.000 -0.000 -0.000 3/19440 130.0 0.082 0.082 0.022 0.000 -0.000 -0.000 3/19440 140.0 0.079 0.079 0.021 0.000 -0.000 -0.000 3/19440 150.0 0.076 0.076 0.020 0.000 -0.000 -0.000 3/19440 160.0 0.074 0.074 0.019 0.000 -0.000 -0.000 3/19440 170.0 0.071 0.071 0.018 0.000 -0.000 -0.000 3/19440 180.0 0.069 0.069 0.017 0.000 -0.000 -0.000 3/19440 190.0 0.067 0.067 0.017 0.000 -0.000 -0.000 3/19440 200.0 0.065 0.065 0.016 0.000 -0.000 -0.000 3/19440 210.0 0.062 0.062 0.016 0.000 -0.000 -0.000 3/19440 220.0 0.061 0.061 0.015 0.000 -0.000 -0.000 3/19440 230.0 0.059 0.059 0.015 0.000 -0.000 -0.000 3/19440 240.0 0.057 0.057 0.014 0.000 -0.000 -0.000 3/19440 250.0 0.055 0.055 0.014 0.000 -0.000 -0.000 3/19440 260.0 0.054 0.054 0.013 0.000 -0.000 -0.000 3/19440 270.0 0.052 0.052 0.013 0.000 -0.000 -0.000 3/19440 280.0 0.051 0.051 0.013 0.000 -0.000 -0.000 3/19440 290.0 0.049 0.049 0.012 0.000 -0.000 -0.000 3/19440 300.0 0.048 0.048 0.012 0.000 -0.000 -0.000 3/19440 310.0 0.047 0.047 0.012 0.000 -0.000 -0.000 3/19440 320.0 0.046 0.046 0.011 0.000 -0.000 -0.000 3/19440 330.0 0.044 0.044 0.011 0.000 -0.000 -0.000 3/19440 340.0 0.043 0.043 0.011 0.000 -0.000 -0.000 3/19440 350.0 0.042 0.042 0.010 0.000 -0.000 -0.000 3/19440 360.0 0.041 0.041 0.010 0.000 -0.000 -0.000 3/19440 370.0 0.040 0.040 0.010 0.000 -0.000 -0.000 3/19440 380.0 0.040 0.040 0.010 0.000 -0.000 -0.000 3/19440 390.0 0.039 0.039 0.009 0.000 -0.000 -0.000 3/19440 400.0 0.038 0.038 0.009 0.000 -0.000 -0.000 3/19440 410.0 0.037 0.037 0.009 0.000 -0.000 -0.000 3/19440 420.0 0.036 0.036 0.009 0.000 -0.000 -0.000 3/19440 430.0 0.035 0.035 0.009 0.000 -0.000 -0.000 3/19440 440.0 0.035 0.035 0.009 0.000 -0.000 -0.000 3/19440 450.0 0.034 0.034 0.008 0.000 -0.000 -0.000 3/19440 460.0 0.033 0.033 0.008 0.000 -0.000 -0.000 3/19440 470.0 0.033 0.033 0.008 0.000 -0.000 -0.000 3/19440 480.0 0.032 0.032 0.008 0.000 -0.000 -0.000 3/19440 490.0 0.032 0.032 0.008 0.000 -0.000 -0.000 3/19440 500.0 0.031 0.031 0.008 0.000 -0.000 -0.000 3/19440 510.0 0.030 0.030 0.007 0.000 -0.000 -0.000 3/19440 520.0 0.030 0.030 0.007 0.000 -0.000 -0.000 3/19440 530.0 0.029 0.029 0.007 0.000 -0.000 -0.000 3/19440 540.0 0.029 0.029 0.007 0.000 -0.000 -0.000 3/19440 550.0 0.028 0.028 0.007 0.000 -0.000 -0.000 3/19440 560.0 0.028 0.028 0.007 0.000 -0.000 -0.000 3/19440 570.0 0.027 0.027 0.007 0.000 -0.000 -0.000 3/19440 580.0 0.027 0.027 0.007 0.000 -0.000 -0.000 3/19440 590.0 0.027 0.027 0.007 0.000 -0.000 -0.000 3/19440 600.0 0.026 0.026 0.006 0.000 -0.000 -0.000 3/19440 610.0 0.026 0.026 0.006 0.000 -0.000 -0.000 3/19440 620.0 0.025 0.025 0.006 0.000 -0.000 -0.000 3/19440 630.0 0.025 0.025 0.006 0.000 -0.000 -0.000 3/19440 640.0 0.025 0.025 0.006 0.000 -0.000 -0.000 3/19440 650.0 0.024 0.024 0.006 0.000 -0.000 -0.000 3/19440 660.0 0.024 0.024 0.006 0.000 -0.000 -0.000 3/19440 670.0 0.024 0.024 0.006 0.000 -0.000 -0.000 3/19440 680.0 0.023 0.023 0.006 0.000 -0.000 -0.000 3/19440 690.0 0.023 0.023 0.006 0.000 -0.000 -0.000 3/19440 700.0 0.023 0.023 0.006 0.000 -0.000 -0.000 3/19440 710.0 0.022 0.022 0.005 0.000 -0.000 -0.000 3/19440 720.0 0.022 0.022 0.005 0.000 -0.000 -0.000 3/19440 730.0 0.022 0.022 0.005 0.000 -0.000 -0.000 3/19440 740.0 0.021 0.021 0.005 0.000 -0.000 -0.000 3/19440 750.0 0.021 0.021 0.005 0.000 -0.000 -0.000 3/19440 760.0 0.021 0.021 0.005 0.000 -0.000 -0.000 3/19440 770.0 0.021 0.021 0.005 0.000 -0.000 -0.000 3/19440 780.0 0.020 0.020 0.005 0.000 -0.000 -0.000 3/19440 790.0 0.020 0.020 0.005 0.000 -0.000 -0.000 3/19440 800.0 0.020 0.020 0.005 0.000 -0.000 -0.000 3/19440 810.0 0.020 0.020 0.005 0.000 -0.000 -0.000 3/19440 820.0 0.019 0.019 0.005 0.000 -0.000 -0.000 3/19440 830.0 0.019 0.019 0.005 0.000 -0.000 -0.000 3/19440 840.0 0.019 0.019 0.005 0.000 -0.000 -0.000 3/19440 850.0 0.019 0.019 0.005 0.000 -0.000 -0.000 3/19440 860.0 0.019 0.019 0.005 0.000 -0.000 -0.000 3/19440 870.0 0.018 0.018 0.004 0.000 -0.000 -0.000 3/19440 880.0 0.018 0.018 0.004 0.000 -0.000 -0.000 3/19440 890.0 0.018 0.018 0.004 0.000 -0.000 -0.000 3/19440 900.0 0.018 0.018 0.004 0.000 -0.000 -0.000 3/19440 910.0 0.018 0.018 0.004 0.000 -0.000 -0.000 3/19440 920.0 0.017 0.017 0.004 0.000 -0.000 -0.000 3/19440 930.0 0.017 0.017 0.004 0.000 -0.000 -0.000 3/19440 940.0 0.017 0.017 0.004 0.000 -0.000 -0.000 3/19440 950.0 0.017 0.017 0.004 0.000 -0.000 -0.000 3/19440 960.0 0.017 0.017 0.004 0.000 -0.000 -0.000 3/19440 970.0 0.017 0.017 0.004 0.000 -0.000 -0.000 3/19440 980.0 0.016 0.016 0.004 0.000 -0.000 -0.000 3/19440 990.0 0.016 0.016 0.004 0.000 -0.000 -0.000 3/19440 1000.0 0.016 0.016 0.004 0.000 -0.000 -0.000 3/19440 Thermal conductivity related properties were written into "kappa-m994.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:17:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|