----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:16:19]------------------------- 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: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.871772407089827 1.658018572284648 9.212502363333323 b -2.871772407089821 1.658018572284648 9.212502363333323 c 0.000000000000003 -3.316037144569301 9.212502363333323 Atomic positions (fractional): *1 K 0.20830357234882 0.20830357234882 0.20830357234882 39.098 2 K 0.79169642765118 0.79169642765118 0.79169642765118 39.098 *3 K 0.39111372250215 0.39111372250215 0.39111372250214 39.098 4 K 0.60888627749786 0.60888627749786 0.60888627749786 39.098 *5 As 0.91040138564649 0.91040138564649 0.91040138564649 74.922 6 As 0.08959861435351 0.08959861435352 0.08959861435351 74.922 *7 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.743544814179648 0.000000000000000 0.000000000000000 b -2.871772407089824 4.974055716853949 0.000000000000000 c 0.000000000000000 0.000000000000000 27.637507089999996 Atomic positions (fractional): *1 K 0.33333333333333 0.66666666666667 0.87497023901549 39.098 > 1 2 K 0.00000000000000 0.00000000000000 0.79169642765118 39.098 > 2 *3 K 0.66666666666667 0.33333333333333 0.72444705583548 39.098 > 3 4 K 0.66666666666667 0.33333333333333 0.94221961083119 39.098 > 4 5 K 0.00000000000000 0.00000000000000 0.20830357234882 39.098 > 1 6 K 0.66666666666667 0.33333333333333 0.12502976098451 39.098 > 2 7 K 0.33333333333333 0.66666666666667 0.05778038916881 39.098 > 3 8 K 0.33333333333333 0.66666666666667 0.27555294416452 39.098 > 4 9 K 0.66666666666667 0.33333333333333 0.54163690568215 39.098 > 1 10 K 0.33333333333333 0.66666666666667 0.45836309431784 39.098 > 2 11 K 0.00000000000000 0.00000000000000 0.39111372250214 39.098 > 3 12 K 0.00000000000000 0.00000000000000 0.60888627749785 39.098 > 4 *13 As 0.00000000000000 0.00000000000000 0.91040138564649 74.922 > 5 14 As 0.33333333333333 0.66666666666667 0.75626528102018 74.922 > 6 15 As 0.66666666666667 0.33333333333333 0.24373471897982 74.922 > 5 16 As 0.00000000000000 0.00000000000000 0.08959861435351 74.922 > 6 17 As 0.33333333333333 0.66666666666667 0.57706805231315 74.922 > 5 18 As 0.66666666666667 0.33333333333333 0.42293194768685 74.922 > 6 *19 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 7 20 Cd 0.66666666666667 0.33333333333333 0.33333333333333 112.411 > 7 21 Cd 0.33333333333333 0.66666666666667 0.66666666666667 112.411 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.487089628359296 0.000000000000000 0.000000000000000 b -5.743544814179648 9.948111433707899 0.000000000000000 c 0.000000000000000 0.000000000000000 27.637507089999996 Atomic positions (fractional): *1 K 0.16666666666667 0.33333333333333 0.87497023901549 39.098 > 1 2 K 0.66666666666667 0.33333333333333 0.87497023901549 39.098 > 1 3 K 0.16666666666667 0.83333333333333 0.87497023901549 39.098 > 1 4 K 0.66666666666667 0.83333333333333 0.87497023901549 39.098 > 1 5 K 0.00000000000000 0.00000000000000 0.79169642765118 39.098 > 2 6 K 0.50000000000000 0.00000000000000 0.79169642765118 39.098 > 2 7 K 0.00000000000000 0.50000000000000 0.79169642765118 39.098 > 2 8 K 0.50000000000000 0.50000000000000 0.79169642765118 39.098 > 2 *9 K 0.33333333333333 0.16666666666667 0.72444705583548 39.098 > 3 10 K 0.83333333333333 0.16666666666667 0.72444705583548 39.098 > 3 11 K 0.33333333333333 0.66666666666667 0.72444705583548 39.098 > 3 12 K 0.83333333333333 0.66666666666667 0.72444705583548 39.098 > 3 13 K 0.33333333333333 0.16666666666667 0.94221961083119 39.098 > 4 14 K 0.83333333333333 0.16666666666667 0.94221961083119 39.098 > 4 15 K 0.33333333333333 0.66666666666667 0.94221961083119 39.098 > 4 16 K 0.83333333333333 0.66666666666667 0.94221961083119 39.098 > 4 17 K 0.00000000000000 0.00000000000000 0.20830357234882 39.098 > 1 18 K 0.50000000000000 0.00000000000000 0.20830357234882 39.098 > 1 19 K 0.00000000000000 0.50000000000000 0.20830357234882 39.098 > 1 20 K 0.50000000000000 0.50000000000000 0.20830357234882 39.098 > 1 21 K 0.33333333333333 0.16666666666667 0.12502976098451 39.098 > 2 22 K 0.83333333333333 0.16666666666667 0.12502976098451 39.098 > 2 23 K 0.33333333333333 0.66666666666667 0.12502976098451 39.098 > 2 24 K 0.83333333333333 0.66666666666667 0.12502976098451 39.098 > 2 25 K 0.16666666666667 0.33333333333333 0.05778038916881 39.098 > 3 26 K 0.66666666666667 0.33333333333333 0.05778038916881 39.098 > 3 27 K 0.16666666666667 0.83333333333333 0.05778038916881 39.098 > 3 28 K 0.66666666666667 0.83333333333333 0.05778038916881 39.098 > 3 29 K 0.16666666666667 0.33333333333333 0.27555294416452 39.098 > 4 30 K 0.66666666666667 0.33333333333333 0.27555294416452 39.098 > 4 31 K 0.16666666666667 0.83333333333333 0.27555294416452 39.098 > 4 32 K 0.66666666666667 0.83333333333333 0.27555294416452 39.098 > 4 33 K 0.33333333333333 0.16666666666667 0.54163690568215 39.098 > 1 34 K 0.83333333333333 0.16666666666667 0.54163690568215 39.098 > 1 35 K 0.33333333333333 0.66666666666667 0.54163690568215 39.098 > 1 36 K 0.83333333333333 0.66666666666667 0.54163690568215 39.098 > 1 37 K 0.16666666666667 0.33333333333333 0.45836309431784 39.098 > 2 38 K 0.66666666666667 0.33333333333333 0.45836309431784 39.098 > 2 39 K 0.16666666666667 0.83333333333333 0.45836309431784 39.098 > 2 40 K 0.66666666666667 0.83333333333333 0.45836309431784 39.098 > 2 41 K 0.00000000000000 0.00000000000000 0.39111372250214 39.098 > 3 42 K 0.50000000000000 0.00000000000000 0.39111372250214 39.098 > 3 43 K 0.00000000000000 0.50000000000000 0.39111372250214 39.098 > 3 44 K 0.50000000000000 0.50000000000000 0.39111372250214 39.098 > 3 45 K 0.00000000000000 0.00000000000000 0.60888627749785 39.098 > 4 46 K 0.50000000000000 0.00000000000000 0.60888627749785 39.098 > 4 47 K 0.00000000000000 0.50000000000000 0.60888627749785 39.098 > 4 48 K 0.50000000000000 0.50000000000000 0.60888627749785 39.098 > 4 *49 As 0.00000000000000 0.00000000000000 0.91040138564649 74.922 > 5 50 As 0.50000000000000 0.00000000000000 0.91040138564649 74.922 > 5 51 As 0.00000000000000 0.50000000000000 0.91040138564649 74.922 > 5 52 As 0.50000000000000 0.50000000000000 0.91040138564649 74.922 > 5 53 As 0.16666666666667 0.33333333333333 0.75626528102018 74.922 > 6 54 As 0.66666666666667 0.33333333333333 0.75626528102018 74.922 > 6 55 As 0.16666666666667 0.83333333333333 0.75626528102018 74.922 > 6 56 As 0.66666666666667 0.83333333333333 0.75626528102018 74.922 > 6 57 As 0.33333333333333 0.16666666666667 0.24373471897982 74.922 > 5 58 As 0.83333333333333 0.16666666666667 0.24373471897982 74.922 > 5 59 As 0.33333333333333 0.66666666666667 0.24373471897982 74.922 > 5 60 As 0.83333333333333 0.66666666666667 0.24373471897982 74.922 > 5 61 As 0.00000000000000 0.00000000000000 0.08959861435351 74.922 > 6 62 As 0.50000000000000 0.00000000000000 0.08959861435351 74.922 > 6 63 As 0.00000000000000 0.50000000000000 0.08959861435351 74.922 > 6 64 As 0.50000000000000 0.50000000000000 0.08959861435351 74.922 > 6 65 As 0.16666666666667 0.33333333333333 0.57706805231315 74.922 > 5 66 As 0.66666666666667 0.33333333333333 0.57706805231315 74.922 > 5 67 As 0.16666666666667 0.83333333333333 0.57706805231315 74.922 > 5 68 As 0.66666666666667 0.83333333333333 0.57706805231315 74.922 > 5 69 As 0.33333333333333 0.16666666666667 0.42293194768685 74.922 > 6 70 As 0.83333333333333 0.16666666666667 0.42293194768685 74.922 > 6 71 As 0.33333333333333 0.66666666666667 0.42293194768685 74.922 > 6 72 As 0.83333333333333 0.66666666666667 0.42293194768685 74.922 > 6 *73 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 7 74 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 7 75 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 7 76 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 7 77 Cd 0.33333333333333 0.16666666666667 0.33333333333333 112.411 > 7 78 Cd 0.83333333333333 0.16666666666667 0.33333333333333 112.411 > 7 79 Cd 0.33333333333333 0.66666666666667 0.33333333333333 112.411 > 7 80 Cd 0.83333333333333 0.66666666666667 0.33333333333333 112.411 > 7 81 Cd 0.16666666666667 0.33333333333333 0.66666666666667 112.411 > 7 82 Cd 0.66666666666667 0.33333333333333 0.66666666666667 112.411 > 7 83 Cd 0.16666666666667 0.83333333333333 0.66666666666667 112.411 > 7 84 Cd 0.66666666666667 0.83333333333333 0.66666666666667 112.411 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0573384 0.0000000 0.0000000 0.0000000 5.0573384 0.0000000 0.0000000 0.0000000 6.7189124 -------------------------- Born effective charges -------------------------- 1 K 0.8838390 0.0000000 0.0000000 0.0000000 0.8838390 0.0000000 0.0000000 0.0000000 1.3762573 2 K 0.8838390 0.0000000 0.0000000 0.0000000 0.8838390 0.0000000 0.0000000 0.0000000 1.3762573 3 K 1.0683800 0.0000000 0.0000000 0.0000000 1.0683800 0.0000000 0.0000000 0.0000000 0.6516783 4 K 1.0683800 0.0000000 0.0000000 0.0000000 1.0683800 0.0000000 0.0000000 0.0000000 0.6516783 5 As -1.6086781 -0.0000000 0.0000000 0.0000000 -1.6086781 0.0000000 0.0000000 0.0000000 -3.0892055 6 As -1.6086781 -0.0000000 0.0000000 0.0000000 -1.6086781 0.0000000 0.0000000 0.0000000 -3.0892055 7 Cd -0.6870816 -0.0000000 0.0000000 0.0000000 -0.6870816 0.0000000 0.0000000 0.0000000 2.1225400 ---------------------------------------------------------------------------- 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: 252/252 Permutation basis: 3486/3486 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 294 Number of blocks in projector: 252 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: 132 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 74 Use standard eigh solver. Tree of FC basis block matrices: - (294, 286), data: False |-- (74, 74), data: True |-- (88, 84), data: True |-- (132, 128), data: True ----- Solver_atoms: 1 -- 84 / 84 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.132 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.137 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 252/252 Permutation basis: 3486/3486 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 294 Number of blocks in projector: 252 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: 132 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 74 Use standard eigh solver. Tree of FC basis block matrices: - (294, 286), data: False |-- (74, 74), data: True |-- (88, 84), data: True |-- (132, 128), 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 08:16:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:16:22]------------------------- 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: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.871772407089827 1.658018572284648 9.212502363333323 b -2.871772407089821 1.658018572284648 9.212502363333323 c 0.000000000000003 -3.316037144569301 9.212502363333323 Atomic positions (fractional): 1 K 0.20830357234882 0.20830357234882 0.20830357234882 39.098 2 K 0.79169642765118 0.79169642765118 0.79169642765118 39.098 3 K 0.39111372250215 0.39111372250215 0.39111372250214 39.098 4 K 0.60888627749786 0.60888627749786 0.60888627749786 39.098 5 As 0.91040138564649 0.91040138564649 0.91040138564649 74.922 6 As 0.08959861435351 0.08959861435352 0.08959861435351 74.922 7 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.487089628359296 0.000000000000000 0.000000000000000 b -5.743544814179648 9.948111433707899 0.000000000000000 c 0.000000000000000 0.000000000000000 27.637507089999996 Atomic positions (fractional): 1 K 0.16666666666667 0.33333333333333 0.87497023901549 39.098 > 1 2 K 0.66666666666667 0.33333333333333 0.87497023901549 39.098 > 1 3 K 0.16666666666667 0.83333333333333 0.87497023901549 39.098 > 1 4 K 0.66666666666667 0.83333333333333 0.87497023901549 39.098 > 1 5 K 0.00000000000000 0.00000000000000 0.79169642765118 39.098 > 5 6 K 0.50000000000000 0.00000000000000 0.79169642765118 39.098 > 5 7 K 0.00000000000000 0.50000000000000 0.79169642765118 39.098 > 5 8 K 0.50000000000000 0.50000000000000 0.79169642765118 39.098 > 5 9 K 0.33333333333333 0.16666666666667 0.72444705583548 39.098 > 9 10 K 0.83333333333333 0.16666666666667 0.72444705583548 39.098 > 9 11 K 0.33333333333333 0.66666666666667 0.72444705583548 39.098 > 9 12 K 0.83333333333333 0.66666666666667 0.72444705583548 39.098 > 9 13 K 0.33333333333333 0.16666666666667 0.94221961083119 39.098 > 13 14 K 0.83333333333333 0.16666666666667 0.94221961083119 39.098 > 13 15 K 0.33333333333333 0.66666666666667 0.94221961083119 39.098 > 13 16 K 0.83333333333333 0.66666666666667 0.94221961083119 39.098 > 13 17 K 0.00000000000000 0.00000000000000 0.20830357234882 39.098 > 1 18 K 0.50000000000000 0.00000000000000 0.20830357234882 39.098 > 1 19 K 0.00000000000000 0.50000000000000 0.20830357234882 39.098 > 1 20 K 0.50000000000000 0.50000000000000 0.20830357234882 39.098 > 1 21 K 0.33333333333333 0.16666666666667 0.12502976098451 39.098 > 5 22 K 0.83333333333333 0.16666666666667 0.12502976098451 39.098 > 5 23 K 0.33333333333333 0.66666666666667 0.12502976098451 39.098 > 5 24 K 0.83333333333333 0.66666666666667 0.12502976098451 39.098 > 5 25 K 0.16666666666667 0.33333333333333 0.05778038916881 39.098 > 9 26 K 0.66666666666667 0.33333333333333 0.05778038916881 39.098 > 9 27 K 0.16666666666667 0.83333333333333 0.05778038916881 39.098 > 9 28 K 0.66666666666667 0.83333333333333 0.05778038916881 39.098 > 9 29 K 0.16666666666667 0.33333333333333 0.27555294416452 39.098 > 13 30 K 0.66666666666667 0.33333333333333 0.27555294416452 39.098 > 13 31 K 0.16666666666667 0.83333333333333 0.27555294416452 39.098 > 13 32 K 0.66666666666667 0.83333333333333 0.27555294416452 39.098 > 13 33 K 0.33333333333333 0.16666666666667 0.54163690568215 39.098 > 1 34 K 0.83333333333333 0.16666666666667 0.54163690568215 39.098 > 1 35 K 0.33333333333333 0.66666666666667 0.54163690568215 39.098 > 1 36 K 0.83333333333333 0.66666666666667 0.54163690568215 39.098 > 1 37 K 0.16666666666667 0.33333333333333 0.45836309431784 39.098 > 5 38 K 0.66666666666667 0.33333333333333 0.45836309431784 39.098 > 5 39 K 0.16666666666667 0.83333333333333 0.45836309431784 39.098 > 5 40 K 0.66666666666667 0.83333333333333 0.45836309431784 39.098 > 5 41 K 0.00000000000000 0.00000000000000 0.39111372250214 39.098 > 9 42 K 0.50000000000000 0.00000000000000 0.39111372250214 39.098 > 9 43 K 0.00000000000000 0.50000000000000 0.39111372250214 39.098 > 9 44 K 0.50000000000000 0.50000000000000 0.39111372250214 39.098 > 9 45 K 0.00000000000000 0.00000000000000 0.60888627749785 39.098 > 13 46 K 0.50000000000000 0.00000000000000 0.60888627749785 39.098 > 13 47 K 0.00000000000000 0.50000000000000 0.60888627749785 39.098 > 13 48 K 0.50000000000000 0.50000000000000 0.60888627749785 39.098 > 13 49 As 0.00000000000000 0.00000000000000 0.91040138564649 74.922 > 49 50 As 0.50000000000000 0.00000000000000 0.91040138564649 74.922 > 49 51 As 0.00000000000000 0.50000000000000 0.91040138564649 74.922 > 49 52 As 0.50000000000000 0.50000000000000 0.91040138564649 74.922 > 49 53 As 0.16666666666667 0.33333333333333 0.75626528102018 74.922 > 53 54 As 0.66666666666667 0.33333333333333 0.75626528102018 74.922 > 53 55 As 0.16666666666667 0.83333333333333 0.75626528102018 74.922 > 53 56 As 0.66666666666667 0.83333333333333 0.75626528102018 74.922 > 53 57 As 0.33333333333333 0.16666666666667 0.24373471897982 74.922 > 49 58 As 0.83333333333333 0.16666666666667 0.24373471897982 74.922 > 49 59 As 0.33333333333333 0.66666666666667 0.24373471897982 74.922 > 49 60 As 0.83333333333333 0.66666666666667 0.24373471897982 74.922 > 49 61 As 0.00000000000000 0.00000000000000 0.08959861435351 74.922 > 53 62 As 0.50000000000000 0.00000000000000 0.08959861435351 74.922 > 53 63 As 0.00000000000000 0.50000000000000 0.08959861435351 74.922 > 53 64 As 0.50000000000000 0.50000000000000 0.08959861435351 74.922 > 53 65 As 0.16666666666667 0.33333333333333 0.57706805231315 74.922 > 49 66 As 0.66666666666667 0.33333333333333 0.57706805231315 74.922 > 49 67 As 0.16666666666667 0.83333333333333 0.57706805231315 74.922 > 49 68 As 0.66666666666667 0.83333333333333 0.57706805231315 74.922 > 49 69 As 0.33333333333333 0.16666666666667 0.42293194768685 74.922 > 53 70 As 0.83333333333333 0.16666666666667 0.42293194768685 74.922 > 53 71 As 0.33333333333333 0.66666666666667 0.42293194768685 74.922 > 53 72 As 0.83333333333333 0.66666666666667 0.42293194768685 74.922 > 53 73 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 73 74 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 73 75 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 73 76 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 73 77 Cd 0.33333333333333 0.16666666666667 0.33333333333333 112.411 > 73 78 Cd 0.83333333333333 0.16666666666667 0.33333333333333 112.411 > 73 79 Cd 0.33333333333333 0.66666666666667 0.33333333333333 112.411 > 73 80 Cd 0.83333333333333 0.66666666666667 0.33333333333333 112.411 > 73 81 Cd 0.16666666666667 0.33333333333333 0.66666666666667 112.411 > 73 82 Cd 0.66666666666667 0.33333333333333 0.66666666666667 112.411 > 73 83 Cd 0.16666666666667 0.83333333333333 0.66666666666667 112.411 > 73 84 Cd 0.66666666666667 0.83333333333333 0.66666666666667 112.411 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0573384 0.0000000 0.0000000 0.0000000 5.0573384 0.0000000 0.0000000 0.0000000 6.7189124 -------------------------- Born effective charges -------------------------- 1 K 0.8838390 0.0000000 0.0000000 0.0000000 0.8838390 0.0000000 0.0000000 0.0000000 1.3762573 2 K 0.8838390 0.0000000 0.0000000 0.0000000 0.8838390 0.0000000 0.0000000 0.0000000 1.3762573 3 K 1.0683800 0.0000000 0.0000000 0.0000000 1.0683800 0.0000000 0.0000000 0.0000000 0.6516783 4 K 1.0683800 0.0000000 0.0000000 0.0000000 1.0683800 0.0000000 0.0000000 0.0000000 0.6516783 5 As -1.6086781 -0.0000000 0.0000000 0.0000000 -1.6086781 0.0000000 0.0000000 0.0000000 -3.0892055 6 As -1.6086781 -0.0000000 0.0000000 0.0000000 -1.6086781 0.0000000 0.0000000 0.0000000 -3.0892055 7 Cd -0.6870816 -0.0000000 0.0000000 0.0000000 -0.6870816 0.0000000 0.0000000 0.0000000 2.1225400 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) 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 08:16:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:16:27]------------------------- 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: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.871772407089827 1.658018572284648 9.212502363333323 b -2.871772407089821 1.658018572284648 9.212502363333323 c 0.000000000000003 -3.316037144569301 9.212502363333323 Atomic positions (fractional): 1 K 0.20830357234882 0.20830357234882 0.20830357234882 39.098 2 K 0.79169642765118 0.79169642765118 0.79169642765118 39.098 3 K 0.39111372250215 0.39111372250215 0.39111372250214 39.098 4 K 0.60888627749786 0.60888627749786 0.60888627749786 39.098 5 As 0.91040138564649 0.91040138564649 0.91040138564649 74.922 6 As 0.08959861435351 0.08959861435352 0.08959861435351 74.922 7 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.487089628359296 0.000000000000000 0.000000000000000 b -5.743544814179648 9.948111433707899 0.000000000000000 c 0.000000000000000 0.000000000000000 27.637507089999996 Atomic positions (fractional): 1 K 0.16666666666667 0.33333333333333 0.87497023901549 39.098 > 1 2 K 0.66666666666667 0.33333333333333 0.87497023901549 39.098 > 1 3 K 0.16666666666667 0.83333333333333 0.87497023901549 39.098 > 1 4 K 0.66666666666667 0.83333333333333 0.87497023901549 39.098 > 1 5 K 0.00000000000000 0.00000000000000 0.79169642765118 39.098 > 5 6 K 0.50000000000000 0.00000000000000 0.79169642765118 39.098 > 5 7 K 0.00000000000000 0.50000000000000 0.79169642765118 39.098 > 5 8 K 0.50000000000000 0.50000000000000 0.79169642765118 39.098 > 5 9 K 0.33333333333333 0.16666666666667 0.72444705583548 39.098 > 9 10 K 0.83333333333333 0.16666666666667 0.72444705583548 39.098 > 9 11 K 0.33333333333333 0.66666666666667 0.72444705583548 39.098 > 9 12 K 0.83333333333333 0.66666666666667 0.72444705583548 39.098 > 9 13 K 0.33333333333333 0.16666666666667 0.94221961083119 39.098 > 13 14 K 0.83333333333333 0.16666666666667 0.94221961083119 39.098 > 13 15 K 0.33333333333333 0.66666666666667 0.94221961083119 39.098 > 13 16 K 0.83333333333333 0.66666666666667 0.94221961083119 39.098 > 13 17 K 0.00000000000000 0.00000000000000 0.20830357234882 39.098 > 1 18 K 0.50000000000000 0.00000000000000 0.20830357234882 39.098 > 1 19 K 0.00000000000000 0.50000000000000 0.20830357234882 39.098 > 1 20 K 0.50000000000000 0.50000000000000 0.20830357234882 39.098 > 1 21 K 0.33333333333333 0.16666666666667 0.12502976098451 39.098 > 5 22 K 0.83333333333333 0.16666666666667 0.12502976098451 39.098 > 5 23 K 0.33333333333333 0.66666666666667 0.12502976098451 39.098 > 5 24 K 0.83333333333333 0.66666666666667 0.12502976098451 39.098 > 5 25 K 0.16666666666667 0.33333333333333 0.05778038916881 39.098 > 9 26 K 0.66666666666667 0.33333333333333 0.05778038916881 39.098 > 9 27 K 0.16666666666667 0.83333333333333 0.05778038916881 39.098 > 9 28 K 0.66666666666667 0.83333333333333 0.05778038916881 39.098 > 9 29 K 0.16666666666667 0.33333333333333 0.27555294416452 39.098 > 13 30 K 0.66666666666667 0.33333333333333 0.27555294416452 39.098 > 13 31 K 0.16666666666667 0.83333333333333 0.27555294416452 39.098 > 13 32 K 0.66666666666667 0.83333333333333 0.27555294416452 39.098 > 13 33 K 0.33333333333333 0.16666666666667 0.54163690568215 39.098 > 1 34 K 0.83333333333333 0.16666666666667 0.54163690568215 39.098 > 1 35 K 0.33333333333333 0.66666666666667 0.54163690568215 39.098 > 1 36 K 0.83333333333333 0.66666666666667 0.54163690568215 39.098 > 1 37 K 0.16666666666667 0.33333333333333 0.45836309431784 39.098 > 5 38 K 0.66666666666667 0.33333333333333 0.45836309431784 39.098 > 5 39 K 0.16666666666667 0.83333333333333 0.45836309431784 39.098 > 5 40 K 0.66666666666667 0.83333333333333 0.45836309431784 39.098 > 5 41 K 0.00000000000000 0.00000000000000 0.39111372250214 39.098 > 9 42 K 0.50000000000000 0.00000000000000 0.39111372250214 39.098 > 9 43 K 0.00000000000000 0.50000000000000 0.39111372250214 39.098 > 9 44 K 0.50000000000000 0.50000000000000 0.39111372250214 39.098 > 9 45 K 0.00000000000000 0.00000000000000 0.60888627749785 39.098 > 13 46 K 0.50000000000000 0.00000000000000 0.60888627749785 39.098 > 13 47 K 0.00000000000000 0.50000000000000 0.60888627749785 39.098 > 13 48 K 0.50000000000000 0.50000000000000 0.60888627749785 39.098 > 13 49 As 0.00000000000000 0.00000000000000 0.91040138564649 74.922 > 49 50 As 0.50000000000000 0.00000000000000 0.91040138564649 74.922 > 49 51 As 0.00000000000000 0.50000000000000 0.91040138564649 74.922 > 49 52 As 0.50000000000000 0.50000000000000 0.91040138564649 74.922 > 49 53 As 0.16666666666667 0.33333333333333 0.75626528102018 74.922 > 53 54 As 0.66666666666667 0.33333333333333 0.75626528102018 74.922 > 53 55 As 0.16666666666667 0.83333333333333 0.75626528102018 74.922 > 53 56 As 0.66666666666667 0.83333333333333 0.75626528102018 74.922 > 53 57 As 0.33333333333333 0.16666666666667 0.24373471897982 74.922 > 49 58 As 0.83333333333333 0.16666666666667 0.24373471897982 74.922 > 49 59 As 0.33333333333333 0.66666666666667 0.24373471897982 74.922 > 49 60 As 0.83333333333333 0.66666666666667 0.24373471897982 74.922 > 49 61 As 0.00000000000000 0.00000000000000 0.08959861435351 74.922 > 53 62 As 0.50000000000000 0.00000000000000 0.08959861435351 74.922 > 53 63 As 0.00000000000000 0.50000000000000 0.08959861435351 74.922 > 53 64 As 0.50000000000000 0.50000000000000 0.08959861435351 74.922 > 53 65 As 0.16666666666667 0.33333333333333 0.57706805231315 74.922 > 49 66 As 0.66666666666667 0.33333333333333 0.57706805231315 74.922 > 49 67 As 0.16666666666667 0.83333333333333 0.57706805231315 74.922 > 49 68 As 0.66666666666667 0.83333333333333 0.57706805231315 74.922 > 49 69 As 0.33333333333333 0.16666666666667 0.42293194768685 74.922 > 53 70 As 0.83333333333333 0.16666666666667 0.42293194768685 74.922 > 53 71 As 0.33333333333333 0.66666666666667 0.42293194768685 74.922 > 53 72 As 0.83333333333333 0.66666666666667 0.42293194768685 74.922 > 53 73 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 73 74 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 73 75 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 73 76 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 73 77 Cd 0.33333333333333 0.16666666666667 0.33333333333333 112.411 > 73 78 Cd 0.83333333333333 0.16666666666667 0.33333333333333 112.411 > 73 79 Cd 0.33333333333333 0.66666666666667 0.33333333333333 112.411 > 73 80 Cd 0.83333333333333 0.66666666666667 0.33333333333333 112.411 > 73 81 Cd 0.16666666666667 0.33333333333333 0.66666666666667 112.411 > 73 82 Cd 0.66666666666667 0.33333333333333 0.66666666666667 112.411 > 73 83 Cd 0.16666666666667 0.83333333333333 0.66666666666667 112.411 > 73 84 Cd 0.66666666666667 0.83333333333333 0.66666666666667 112.411 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.0573384 0.0000000 0.0000000 0.0000000 5.0573384 0.0000000 0.0000000 0.0000000 6.7189124 -------------------------- Born effective charges -------------------------- 1 K 0.8838390 0.0000000 0.0000000 0.0000000 0.8838390 0.0000000 0.0000000 0.0000000 1.3762573 2 K 0.8838390 0.0000000 0.0000000 0.0000000 0.8838390 0.0000000 0.0000000 0.0000000 1.3762573 3 K 1.0683800 0.0000000 0.0000000 0.0000000 1.0683800 0.0000000 0.0000000 0.0000000 0.6516783 4 K 1.0683800 0.0000000 0.0000000 0.0000000 1.0683800 0.0000000 0.0000000 0.0000000 0.6516783 5 As -1.6086781 -0.0000000 0.0000000 0.0000000 -1.6086781 0.0000000 0.0000000 0.0000000 -3.0892055 6 As -1.6086781 -0.0000000 0.0000000 0.0000000 -1.6086781 0.0000000 0.0000000 0.0000000 -3.0892055 7 Cd -0.6870816 -0.0000000 0.0000000 0.0000000 -0.6870816 0.0000000 0.0000000 0.0000000 2.1225400 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) 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 ... [ 10 10 10 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.65, Number of G-points: 323, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/116) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.099 ( 0.000 0.000 0.000) 0.000 1.099 ( 0.000 0.000 0.000) 0.000 2.064 ( 0.000 0.000 0.000) 0.000 2.160 ( 0.000 0.000 0.000) 0.000 2.211 ( 0.000 0.000 0.000) 0.000 2.211 ( 0.000 0.000 0.000) 0.000 3.181 ( 0.000 0.000 0.000) 0.000 3.194 ( 0.000 0.000 0.000) 0.000 3.194 ( 0.000 0.000 0.000) 0.000 3.370 ( 0.000 0.000 0.000) 0.000 3.370 ( 0.000 0.000 0.000) 0.000 3.378 ( 0.000 0.000 0.000) 0.000 3.560 ( 0.000 0.000 0.000) 0.000 3.560 ( 0.000 0.000 0.000) 0.000 3.692 ( 0.000 0.000 0.000) 0.000 3.692 ( 0.000 0.000 0.000) 0.000 5.880 ( 0.000 0.000 0.000) 0.000 7.731 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/116) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.332 ( 12.045 6.954 12.611) 18.774 0.409 ( 16.569 9.566 3.946) 19.535 0.687 ( 28.356 16.371 0.880) 32.755 1.150 ( 4.750 2.743 -3.295) 6.399 1.234 ( 10.268 5.928 1.547) 11.956 1.923 ( -11.456 -6.614 -0.195) 13.229 2.072 ( -0.004 -0.002 1.392) 1.392 2.214 ( 0.004 0.002 1.187) 1.187 2.451 ( 10.135 5.851 -0.530) 11.715 3.047 ( -8.514 -4.916 -1.375) 9.927 3.133 ( -4.454 -2.572 -2.088) 5.551 3.247 ( -4.307 -2.486 6.442) 8.138 3.277 ( -6.499 -3.752 1.596) 7.672 3.379 ( -0.022 -0.013 -1.578) 1.578 3.447 ( 1.721 0.994 -2.929) 3.540 3.629 ( 4.265 2.462 0.964) 5.018 3.714 ( 2.567 1.482 0.922) 3.105 3.731 ( 2.956 1.707 -0.997) 3.556 4.167 ( 1.002 0.578 -8.954) 9.029 5.868 ( -0.972 -0.561 -0.176) 1.136 7.744 ( -1.991 -1.149 10.196) 10.452 ======================= Grid point 2 (3/116) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 10.635 6.140 11.389) 16.749 0.786 ( 14.315 8.265 4.059) 17.021 1.285 ( 8.008 4.624 -5.590) 10.806 1.288 ( 21.822 12.599 0.691) 25.207 1.511 ( 11.040 6.374 2.701) 13.030 1.677 ( -8.748 -5.051 0.053) 10.102 2.103 ( 3.580 2.067 -1.305) 4.335 2.220 ( -0.130 -0.075 2.718) 2.722 2.665 ( 8.448 4.877 -2.187) 9.997 2.842 ( -8.300 -4.792 0.533) 9.599 2.993 ( -6.177 -3.566 -4.783) 8.588 3.123 ( -7.171 -4.140 3.432) 8.964 3.156 ( -5.159 -2.978 5.345) 8.003 3.334 ( -3.685 -2.127 -4.023) 5.856 3.431 ( -0.890 -0.514 0.378) 1.095 3.731 ( 3.789 2.188 2.115) 4.860 3.798 ( 2.948 1.702 -2.133) 4.017 3.812 ( 4.738 2.735 -0.017) 5.471 4.143 ( -1.015 -0.586 -4.904) 5.042 5.836 ( -1.546 -0.893 -0.566) 1.873 7.732 ( -1.486 -0.858 5.422) 5.687 ======================= Grid point 3 (4/116) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 7.884 4.552 8.591) 12.517 1.086 ( 9.921 5.728 3.605) 12.009 1.454 ( -4.657 -2.689 -0.269) 5.384 1.474 ( 10.102 5.832 -6.348) 13.280 1.662 ( 2.480 1.432 2.036) 3.514 1.781 ( 12.644 7.300 2.379) 14.792 2.220 ( -1.322 -0.763 4.732) 4.972 2.275 ( 11.570 6.680 -2.523) 13.596 2.657 ( -5.881 -3.396 -0.457) 6.807 2.833 ( -5.119 -2.955 -7.421) 9.488 2.835 ( 4.455 2.572 -2.735) 5.826 2.977 ( -6.671 -3.851 4.886) 9.122 3.068 ( -3.138 -1.812 3.841) 5.281 3.209 ( -5.181 -2.991 1.060) 6.076 3.431 ( 0.890 0.514 -1.766) 2.043 3.812 ( 2.184 1.261 3.149) 4.034 3.849 ( 2.349 1.356 -3.209) 4.201 3.902 ( 2.796 1.614 -0.874) 3.345 4.080 ( -3.221 -1.860 -2.407) 4.431 5.797 ( -1.515 -0.874 -0.901) 1.967 7.717 ( -1.167 -0.674 3.436) 3.691 ======================= Grid point 4 (5/116) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 3.757 2.169 4.212) 6.047 1.263 ( 4.523 2.611 1.844) 5.539 1.389 ( -0.349 -0.202 -0.614) 0.734 1.642 ( -3.274 -1.890 2.427) 4.492 1.697 ( 10.243 5.914 -5.193) 12.917 2.024 ( 6.980 4.030 2.224) 8.361 2.172 ( -4.647 -2.683 5.629) 7.777 2.531 ( 8.009 4.624 -5.931) 10.987 2.558 ( -0.526 -0.304 1.123) 1.276 2.733 ( -0.560 -0.323 -8.361) 8.386 2.829 ( -3.503 -2.023 -0.229) 4.052 2.851 ( -5.733 -3.310 5.711) 8.743 3.023 ( -2.659 -1.535 0.569) 3.123 3.196 ( 3.786 2.186 3.492) 5.596 3.448 ( 0.603 0.348 -1.143) 1.339 3.851 ( 0.574 0.331 1.630) 1.760 3.887 ( 1.603 0.926 -1.686) 2.504 3.934 ( 1.197 0.691 -6.078) 6.233 3.989 ( -4.238 -2.447 3.734) 6.155 5.764 ( -0.921 -0.532 -0.718) 1.283 7.704 ( -0.659 -0.380 1.746) 1.905 ======================= Grid point 5 (6/116) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( 0.000 0.000 -0.000) 0.000 1.317 ( 0.000 0.000 0.000) 0.000 1.399 ( 0.000 0.000 0.000) 0.000 1.592 ( 0.000 0.000 -0.000) 0.000 1.842 ( 0.000 0.000 -0.000) 0.000 2.093 ( -0.000 -0.000 0.000) 0.000 2.111 ( 0.000 0.000 0.000) 0.000 2.519 ( 0.000 0.000 0.000) 0.000 2.687 ( 0.000 0.000 -0.000) 0.000 2.734 ( 0.000 0.000 -0.000) 0.000 2.743 ( -0.000 -0.000 0.000) 0.000 2.773 ( -0.000 -0.000 0.000) 0.000 2.987 ( 0.000 0.000 0.000) 0.000 3.280 ( 0.000 0.000 0.000) 0.000 3.443 ( 0.000 0.000 0.000) 0.000 3.860 ( 0.000 0.000 0.000) 0.000 3.904 ( 0.000 0.000 -0.000) 0.000 3.925 ( 0.000 0.000 -0.000) 0.000 3.948 ( 0.000 0.000 0.000) 0.000 5.752 ( 0.000 0.000 0.000) 0.000 7.700 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/116) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.370 ( -0.000 11.950 17.171) 20.920 0.391 ( -0.000 18.635 0.678) 18.647 0.728 ( -0.000 31.808 8.426) 32.905 1.170 ( -0.000 6.634 0.400) 6.646 1.203 ( -0.000 10.778 -3.994) 11.494 1.931 ( 0.000 -12.768 1.129) 12.818 2.083 ( -0.000 -1.413 2.977) 3.295 2.204 ( 0.000 -0.562 -0.440) 0.714 2.452 ( -0.000 11.760 -0.288) 11.763 3.052 ( 0.000 -9.088 -0.559) 9.106 3.141 ( 0.000 -4.739 -0.817) 4.809 3.184 ( 0.000 -7.382 -4.272) 8.529 3.276 ( 0.000 -7.449 1.626) 7.624 3.379 ( -0.000 4.422 -0.863) 4.505 3.482 ( 0.000 -2.382 2.482) 3.440 3.617 ( -0.000 4.143 -1.137) 4.296 3.702 ( -0.000 3.058 -0.751) 3.149 3.743 ( -0.000 4.075 1.078) 4.215 4.144 ( 0.000 5.185 -11.798) 12.887 5.869 ( 0.000 -1.268 0.565) 1.388 7.794 ( -0.000 -5.895 15.849) 16.910 ======================= Grid point 13 (8/116) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( 6.735 9.356 15.167) 19.051 0.702 ( 10.928 14.363 3.245) 18.337 1.164 ( 10.491 22.325 4.696) 25.110 1.264 ( 3.370 12.462 -3.754) 13.445 1.409 ( 9.462 9.590 -0.125) 13.472 1.750 ( -6.541 -9.244 1.670) 11.446 2.066 ( 0.022 -0.279 -0.901) 0.944 2.228 ( 2.023 0.543 0.563) 2.169 2.606 ( 4.582 8.964 -1.699) 10.209 2.909 ( -5.376 -8.614 0.698) 10.178 2.997 ( -4.934 -6.825 -2.733) 8.854 3.107 ( -1.371 -8.875 0.634) 9.003 3.266 ( 3.371 -3.647 1.463) 5.178 3.339 ( -7.043 1.101 -0.868) 7.181 3.435 ( -0.423 -4.255 -1.590) 4.562 3.719 ( 2.800 3.896 -0.914) 4.884 3.741 ( 3.749 3.315 0.426) 5.022 3.792 ( 0.283 3.541 -0.037) 3.552 4.146 ( -0.714 2.161 -6.209) 6.613 5.846 ( -1.012 -1.465 0.218) 1.794 7.773 ( -1.779 -2.766 9.082) 9.659 ======================= Grid point 14 (9/116) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 6.852 6.727 12.720) 15.937 1.029 ( 9.325 11.507 4.057) 15.357 1.379 ( 5.124 8.000 -4.639) 10.573 1.514 ( -2.969 0.392 -0.757) 3.089 1.611 ( 6.392 5.394 0.908) 8.413 1.709 ( 8.257 11.132 4.179) 14.476 2.118 ( 6.722 1.606 -1.295) 7.032 2.277 ( 1.124 3.202 1.018) 3.543 2.707 ( -4.837 -3.669 -1.095) 6.169 2.758 ( 1.968 -1.446 -3.396) 4.183 2.855 ( -2.543 -2.910 -1.205) 4.048 2.987 ( -2.404 -8.736 2.138) 9.309 3.190 ( -8.519 1.181 0.947) 8.653 3.313 ( -0.934 1.046 0.351) 1.445 3.357 ( 0.538 -5.767 -1.555) 5.997 3.783 ( 2.973 0.919 -0.823) 3.218 3.821 ( 0.906 1.297 -1.916) 2.485 3.857 ( 3.682 2.957 0.353) 4.736 4.114 ( -2.412 0.221 -2.752) 3.666 5.810 ( -1.438 -1.218 -0.314) 1.910 7.748 ( -1.661 -1.529 5.631) 6.067 ======================= Grid point 15 (10/116) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 3.661 4.810 8.493) 10.424 1.259 ( 3.672 8.028 3.401) 9.461 1.400 ( -1.692 -1.607 0.095) 2.335 1.583 ( 7.070 7.945 -5.417) 11.936 1.682 ( -0.406 -0.007 1.098) 1.170 1.976 ( 6.268 9.037 2.558) 11.291 2.243 ( 0.333 0.712 5.086) 5.146 2.382 ( 8.533 4.847 -4.377) 10.745 2.561 ( -2.941 -5.649 -0.159) 6.371 2.688 ( -1.190 -4.955 -4.759) 6.973 2.873 ( -1.117 -3.795 -0.884) 4.054 2.880 ( -1.568 -0.103 0.543) 1.663 3.076 ( -5.060 -0.611 1.749) 5.389 3.268 ( -3.381 4.768 2.167) 6.234 3.380 ( 4.091 -2.582 -1.156) 4.974 3.830 ( 2.300 -0.613 -2.935) 3.779 3.835 ( 2.032 -1.433 -1.233) 2.776 3.918 ( 0.608 2.212 -1.748) 2.884 4.053 ( -3.521 -0.974 1.630) 4.001 5.775 ( -1.200 -0.655 -0.361) 1.414 7.726 ( -1.364 -0.881 3.375) 3.745 ======================= Grid point 16 (11/116) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( -0.869 3.043 3.609) 4.800 1.348 ( -0.033 3.784 0.847) 3.878 1.399 ( 0.003 1.559 0.082) 1.561 1.618 ( -2.605 -1.095 1.411) 3.158 1.794 ( 6.464 6.024 -4.132) 9.755 2.108 ( 1.328 2.933 0.117) 3.222 2.192 ( -7.102 1.007 5.378) 8.965 2.469 ( 2.390 -3.805 -2.716) 5.251 2.594 ( 7.109 1.697 -1.572) 7.476 2.639 ( 2.798 -4.931 -2.522) 6.205 2.796 ( -3.231 -1.984 1.887) 4.235 2.844 ( -3.025 2.400 -1.803) 4.262 3.007 ( -2.070 -2.145 2.404) 3.829 3.329 ( 0.466 6.897 1.640) 7.104 3.398 ( 1.116 -2.986 -0.835) 3.295 3.832 ( 2.250 -1.499 -5.675) 6.286 3.855 ( 1.792 -1.923 -1.185) 2.883 3.926 ( -0.589 2.176 -2.081) 3.068 4.000 ( -2.619 -1.321 5.915) 6.602 5.756 ( -0.471 -0.026 0.149) 0.495 7.708 ( -0.869 -0.375 1.461) 1.741 ======================= Grid point 17 (12/116) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( -4.635 0.768 -0.204) 4.703 1.340 ( -4.355 1.882 -0.432) 4.764 1.400 ( -0.936 0.153 -0.036) 0.949 1.604 ( 1.153 1.580 -0.926) 2.165 1.828 ( -5.746 -1.807 1.742) 6.270 2.109 ( -5.772 0.631 0.497) 5.827 2.141 ( 1.142 5.099 -3.879) 6.508 2.483 ( 3.790 -2.522 -0.341) 4.565 2.619 ( -2.897 -7.439 2.945) 8.509 2.655 ( 4.245 -4.878 0.445) 6.482 2.776 ( 2.019 3.146 -1.995) 4.238 2.861 ( 0.113 6.076 1.207) 6.195 2.994 ( 1.913 -0.886 0.371) 2.140 3.310 ( -7.536 3.800 -1.678) 8.605 3.406 ( 2.472 -3.094 0.619) 4.008 3.844 ( 2.712 -3.241 -3.759) 5.656 3.855 ( 0.370 0.069 -0.386) 0.539 3.940 ( 0.658 1.029 -2.992) 3.232 3.987 ( -0.288 0.959 6.743) 6.817 5.760 ( 0.436 0.420 0.735) 0.952 7.699 ( -0.236 0.009 -0.157) 0.284 ======================= Grid point 18 (13/116) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( -8.654 -2.074 -3.473) 9.552 1.229 ( -9.785 0.420 -2.033) 10.003 1.403 ( 2.224 0.330 0.596) 2.326 1.628 ( -4.397 -1.181 2.000) 4.973 1.675 ( -5.081 -0.167 0.398) 5.100 1.956 ( -11.737 -0.638 -0.957) 11.794 2.188 ( 0.236 1.383 -4.589) 4.798 2.421 ( -9.918 -6.310 2.001) 11.924 2.560 ( 6.817 -0.236 0.035) 6.821 2.727 ( 7.860 -3.768 2.561) 9.085 2.852 ( 4.534 1.399 -2.077) 5.179 2.913 ( -2.131 0.761 3.771) 4.398 3.055 ( 3.421 4.744 -2.226) 6.258 3.244 ( -3.178 6.653 -1.891) 7.612 3.393 ( 1.150 -5.383 1.154) 5.624 3.828 ( -0.355 -1.578 -1.593) 2.270 3.854 ( -0.205 -1.379 0.729) 1.573 3.922 ( -1.519 -1.038 -1.556) 2.410 4.061 ( 3.039 2.709 3.405) 5.307 5.783 ( 1.220 0.564 0.870) 1.601 7.699 ( 0.366 0.215 -1.287) 1.355 ======================= Grid point 19 (14/116) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( -11.775 -2.891 -4.151) 12.816 0.996 ( -15.148 -1.323 -2.013) 15.338 1.417 ( -7.358 -2.269 2.304) 8.037 1.527 ( -1.537 2.815 1.486) 3.535 1.607 ( -5.358 -2.364 -0.627) 5.889 1.675 ( -16.161 -2.161 -1.318) 16.358 2.119 ( -2.983 -4.176 -0.949) 5.219 2.268 ( -4.590 1.622 -0.866) 4.945 2.712 ( 8.930 1.738 0.357) 9.104 2.791 ( -6.925 -2.187 2.061) 7.549 2.866 ( 8.435 -2.224 0.735) 8.754 2.969 ( 7.351 0.194 -1.521) 7.509 3.172 ( 2.271 8.436 -1.684) 8.897 3.315 ( 2.856 3.935 0.476) 4.885 3.368 ( 3.069 -5.300 0.630) 6.157 3.787 ( -2.779 -0.448 -0.114) 2.817 3.826 ( -2.311 -0.405 -0.791) 2.476 3.857 ( -3.272 -2.477 0.090) 4.105 4.142 ( 2.284 1.441 2.250) 3.515 5.816 ( 1.649 0.406 0.507) 1.772 7.706 ( 0.727 0.202 -1.621) 1.788 ======================= Grid point 20 (15/116) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.509 ( -13.874 0.000 0.000) 13.874 0.686 ( -18.399 0.000 0.000) 18.399 1.138 ( -26.598 0.000 0.000) 26.598 1.288 ( -11.662 0.000 0.000) 11.662 1.408 ( -12.642 0.000 0.000) 12.642 1.740 ( 11.600 -0.000 -0.000) 11.600 2.072 ( -0.492 0.000 0.000) 0.492 2.225 ( -1.667 0.000 0.000) 1.667 2.615 ( -10.448 0.000 0.000) 10.448 2.905 ( 10.459 -0.000 -0.000) 10.459 3.014 ( 8.869 -0.000 -0.000) 8.869 3.104 ( 8.217 -0.000 -0.000) 8.217 3.257 ( 1.527 -0.000 -0.000) 1.527 3.345 ( 2.349 -0.000 -0.000) 2.349 3.444 ( 3.998 -0.000 -0.000) 3.998 3.725 ( -4.842 0.000 0.000) 4.842 3.737 ( -5.025 0.000 0.000) 5.025 3.794 ( -3.231 0.000 0.000) 3.231 4.181 ( 0.861 -0.000 -0.000) 0.861 5.848 ( 1.571 -0.000 -0.000) 1.571 7.716 ( 0.711 -0.000 -0.000) 0.711 ======================= Grid point 23 (16/116) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( -0.000 10.881 16.369) 19.656 0.748 ( -0.000 16.236 0.586) 16.246 1.350 ( -0.000 10.495 -0.004) 10.495 1.353 ( -0.000 20.700 5.124) 21.325 1.424 ( -0.000 14.795 -2.319) 14.976 1.720 ( 0.000 -8.268 2.900) 8.762 2.086 ( -0.000 2.199 -1.774) 2.825 2.182 ( 0.000 -1.383 -0.253) 1.406 2.663 ( -0.000 9.766 -3.283) 10.303 2.850 ( 0.000 -9.959 0.936) 10.003 2.999 ( 0.000 -7.505 -3.749) 8.389 3.043 ( 0.000 -4.059 -2.860) 4.965 3.150 ( 0.000 -7.042 5.117) 8.705 3.348 ( 0.000 -6.621 -2.334) 7.020 3.454 ( -0.000 0.739 1.224) 1.429 3.681 ( -0.000 3.270 -2.155) 3.916 3.772 ( -0.000 3.006 -1.651) 3.430 3.842 ( -0.000 4.279 1.619) 4.575 4.154 ( 0.000 1.860 -5.443) 5.752 5.841 ( 0.000 -1.813 0.730) 1.954 7.790 ( -0.000 -3.311 8.553) 9.171 ======================= Grid point 24 (17/116) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 2.938 9.544 13.206) 16.557 1.001 ( 8.477 12.738 3.172) 15.627 1.424 ( -0.713 8.951 -1.924) 9.183 1.536 ( 1.653 1.136 -1.206) 2.340 1.586 ( 2.521 4.735 1.402) 5.544 1.743 ( 4.251 13.930 5.710) 15.643 2.085 ( -0.493 4.361 -1.494) 4.636 2.243 ( 5.063 1.647 -0.434) 5.341 2.704 ( -0.696 -5.185 -4.513) 6.910 2.760 ( -3.198 1.406 -1.563) 3.828 2.880 ( -2.621 -4.008 -1.930) 5.164 2.945 ( -2.795 -6.075 2.590) 7.171 3.172 ( 5.245 -6.662 0.491) 8.493 3.314 ( 2.799 -4.022 -0.443) 4.920 3.373 ( -7.728 1.390 -0.388) 7.861 3.749 ( 2.648 0.464 -2.726) 3.829 3.793 ( 1.660 1.632 -1.440) 2.738 3.875 ( -0.771 3.455 1.420) 3.815 4.140 ( -1.195 0.638 -3.455) 3.711 5.817 ( -0.879 -1.507 0.453) 1.802 7.777 ( -1.142 -2.291 6.404) 6.896 ======================= Grid point 25 (18/116) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 3.109 6.975 10.768) 13.201 1.273 ( 7.282 9.426 3.948) 12.549 1.412 ( -2.484 -2.487 0.427) 3.541 1.582 ( 1.736 9.250 -4.689) 10.515 1.666 ( 2.077 0.164 0.641) 2.180 1.997 ( 5.454 10.767 1.966) 12.228 2.185 ( 5.870 4.793 1.653) 7.756 2.348 ( 3.028 4.833 -0.287) 5.710 2.566 ( -4.389 -7.394 0.205) 8.601 2.664 ( -4.068 -3.775 -3.423) 6.520 2.821 ( 0.237 -5.670 -2.762) 6.312 2.913 ( -0.794 2.953 1.183) 3.278 3.139 ( -0.658 -7.895 -0.866) 7.970 3.272 ( -2.789 1.894 -2.163) 4.005 3.371 ( 2.497 2.745 2.502) 4.476 3.757 ( 2.172 -2.938 -1.710) 4.034 3.814 ( -0.643 1.029 -3.281) 3.498 3.915 ( 1.538 1.165 1.232) 2.289 4.101 ( -2.468 -0.199 -1.134) 2.723 5.788 ( -1.118 -0.810 0.200) 1.395 7.754 ( -1.480 -1.362 4.281) 4.730 ======================= Grid point 26 (19/116) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( -0.129 5.138 6.619) 8.380 1.363 ( -0.088 0.452 -0.937) 1.044 1.438 ( 0.866 2.831 3.458) 4.552 1.656 ( -0.557 2.705 0.801) 2.876 1.741 ( 4.840 6.223 -4.094) 8.883 2.129 ( 1.098 4.907 -0.922) 5.113 2.314 ( 1.582 1.664 3.997) 4.609 2.405 ( -3.185 -1.076 0.079) 3.363 2.498 ( 5.055 2.402 -0.529) 5.622 2.558 ( -1.190 -6.133 -0.278) 6.254 2.790 ( 2.153 -1.283 -3.514) 4.316 2.900 ( -2.970 0.239 -1.309) 3.254 3.029 ( -3.124 -5.286 1.176) 6.251 3.285 ( 2.599 -0.051 -0.951) 2.767 3.459 ( 0.588 6.950 1.583) 7.152 3.758 ( 1.629 -3.695 -2.787) 4.906 3.796 ( 1.062 -0.588 -2.459) 2.742 3.937 ( 0.333 -0.690 -0.054) 0.768 4.051 ( -2.663 -0.275 1.531) 3.084 5.768 ( -0.763 -0.124 0.321) 0.837 7.731 ( -1.395 -0.678 2.355) 2.820 ======================= Grid point 27 (20/116) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( -4.792 2.915 2.248) 6.042 1.390 ( 1.715 1.014 -1.468) 2.475 1.426 ( -2.872 -0.326 0.898) 3.027 1.656 ( -3.474 3.794 1.479) 5.352 1.847 ( 2.074 1.204 -1.442) 2.798 2.171 ( 0.134 4.778 -2.639) 5.460 2.277 ( -8.839 3.526 3.715) 10.216 2.383 ( 4.267 -2.580 -2.449) 5.555 2.490 ( 2.165 -8.225 2.050) 8.749 2.619 ( 2.235 0.191 0.090) 2.245 2.815 ( -2.311 3.070 -1.107) 3.999 2.870 ( 4.338 1.577 -4.084) 6.164 2.954 ( -0.690 -4.532 3.698) 5.890 3.316 ( 2.112 -2.607 0.352) 3.373 3.503 ( -5.495 7.203 0.592) 9.079 3.733 ( 2.873 -3.176 -5.552) 7.012 3.831 ( 3.009 -0.668 1.197) 3.306 3.922 ( 0.127 -1.717 -1.211) 2.105 4.026 ( -1.153 0.698 2.879) 3.179 5.763 ( -0.074 0.254 0.539) 0.600 7.711 ( -0.999 -0.218 0.798) 1.298 ======================= Grid point 28 (21/116) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( -8.573 0.081 -0.336) 8.580 1.370 ( -4.161 1.370 -0.145) 4.383 1.397 ( -1.462 -0.525 -0.581) 1.659 1.642 ( -1.044 1.947 -0.124) 2.212 1.804 ( -5.958 -1.309 0.996) 6.181 2.156 ( -9.452 2.802 1.783) 10.019 2.208 ( -1.324 3.052 -3.883) 5.113 2.442 ( 5.127 -1.194 0.224) 5.269 2.477 ( 0.227 -5.645 0.676) 5.690 2.574 ( 1.465 -3.129 0.428) 3.481 2.833 ( 0.467 3.153 -1.473) 3.511 2.938 ( 0.593 -2.505 3.122) 4.047 2.999 ( 6.975 4.044 -1.755) 8.251 3.309 ( 0.536 -3.133 1.146) 3.379 3.423 ( -8.363 3.633 -0.955) 9.168 3.756 ( 3.796 -2.390 -2.141) 4.970 3.865 ( -0.017 0.418 1.507) 1.564 3.914 ( 0.977 -1.151 -1.860) 2.396 4.049 ( 1.592 1.161 2.024) 2.825 5.773 ( 0.684 0.260 0.454) 0.861 7.698 ( -0.410 0.004 -0.100) 0.422 ======================= Grid point 29 (22/116) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( -10.979 0.000 0.000) 10.979 1.230 ( -11.887 0.000 0.000) 11.887 1.407 ( 2.840 -0.000 -0.000) 2.840 1.647 ( -0.526 0.000 0.000) 0.526 1.655 ( -9.678 0.000 0.000) 9.678 1.970 ( -14.811 0.000 0.000) 14.811 2.157 ( -3.914 0.000 0.000) 3.914 2.368 ( -6.135 0.000 0.000) 6.135 2.559 ( 8.510 -0.000 -0.000) 8.510 2.686 ( 9.522 -0.000 -0.000) 9.522 2.876 ( 3.349 -0.000 -0.000) 3.349 2.901 ( -4.445 0.000 0.000) 4.445 3.149 ( 6.814 -0.000 -0.000) 6.814 3.299 ( 0.458 -0.000 -0.000) 0.458 3.328 ( -3.180 0.000 0.000) 3.180 3.787 ( 1.352 -0.000 -0.000) 1.352 3.862 ( -0.819 0.000 0.000) 0.819 3.893 ( -2.350 0.000 0.000) 2.350 4.105 ( 3.084 -0.000 -0.000) 3.084 5.793 ( 1.316 -0.000 -0.000) 1.316 7.696 ( 0.196 -0.000 -0.000) 0.196 ======================= Grid point 34 (23/116) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( -0.000 9.159 13.862) 16.614 1.048 ( -0.000 12.880 1.213) 12.937 1.482 ( 0.000 -2.532 0.748) 2.640 1.559 ( -0.000 10.089 -2.458) 10.384 1.589 ( -0.000 0.723 0.538) 0.901 1.862 ( -0.000 11.512 5.464) 12.743 2.156 ( 0.000 -1.275 2.177) 2.523 2.221 ( -0.000 14.046 -2.089) 14.201 2.638 ( 0.000 -6.051 -4.410) 7.488 2.803 ( 0.000 -8.464 -5.132) 9.898 2.809 ( 0.000 2.314 -5.669) 6.123 2.985 ( -0.000 -0.621 3.281) 3.340 3.068 ( 0.000 -5.065 5.519) 7.491 3.217 ( 0.000 -4.495 0.751) 4.557 3.462 ( 0.000 0.023 -1.114) 1.114 3.719 ( -0.000 2.093 -2.094) 2.961 3.767 ( 0.000 -1.816 -3.577) 4.011 3.926 ( -0.000 2.887 1.284) 3.159 4.142 ( 0.000 0.142 -3.031) 3.035 5.812 ( 0.000 -1.391 0.699) 1.557 7.786 ( -0.000 -2.157 5.624) 6.023 ======================= Grid point 35 (24/116) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 0.989 7.534 8.752) 11.590 1.251 ( 6.496 9.083 4.239) 11.945 1.430 ( -2.036 -3.189 0.763) 3.859 1.610 ( 1.344 1.413 0.853) 2.129 1.657 ( 1.738 6.309 -3.450) 7.398 2.003 ( 3.655 7.433 1.779) 8.472 2.178 ( 1.871 1.913 4.116) 4.910 2.389 ( 1.630 13.045 0.327) 13.151 2.546 ( -2.077 -5.821 -2.196) 6.559 2.708 ( -1.590 -3.638 -7.279) 8.291 2.743 ( -2.217 -5.823 -2.370) 6.666 2.971 ( -2.841 0.700 1.475) 3.277 3.035 ( 1.060 -4.351 1.621) 4.763 3.289 ( 7.616 0.183 2.755) 8.101 3.395 ( -5.801 1.461 -1.321) 6.127 3.695 ( -0.360 -3.640 -3.543) 5.093 3.795 ( 3.551 0.344 -1.961) 4.072 3.936 ( -1.811 1.661 0.972) 2.642 4.123 ( -1.001 -0.337 -1.857) 2.137 5.797 ( -0.635 -0.836 0.554) 1.187 7.777 ( -0.899 -1.470 4.076) 4.425 ======================= Grid point 36 (25/116) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( 1.648 3.632 5.248) 6.592 1.375 ( -1.344 0.062 -0.223) 1.363 1.433 ( 3.009 2.285 4.579) 5.936 1.666 ( 3.677 2.827 1.070) 4.760 1.740 ( 1.611 6.366 -3.827) 7.600 2.118 ( 3.382 1.638 -1.174) 3.937 2.269 ( 3.232 1.564 2.667) 4.473 2.466 ( -0.755 -2.097 2.713) 3.512 2.511 ( -1.292 8.746 -0.175) 8.842 2.579 ( -5.534 -2.824 -0.035) 6.213 2.696 ( 3.348 -3.963 -4.545) 6.897 2.903 ( -1.027 -5.252 -2.825) 6.051 3.027 ( -1.413 -0.652 1.421) 2.107 3.316 ( -3.801 2.636 -0.945) 4.721 3.452 ( 6.157 3.803 1.020) 7.308 3.655 ( 3.012 -5.501 -1.248) 6.395 3.823 ( -1.216 1.894 -2.291) 3.211 3.914 ( -0.647 -1.662 0.719) 1.923 4.091 ( -1.761 -0.237 -0.511) 1.849 5.781 ( -0.752 -0.237 0.404) 0.886 7.757 ( -1.362 -0.758 2.334) 2.807 ======================= Grid point 37 (26/116) ======================= q-point: ( 0.60 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 0.459 1.769 2.356) 2.982 1.358 ( -1.670 1.324 -0.893) 2.310 1.450 ( -0.555 -1.876 1.468) 2.446 1.763 ( -1.655 4.434 1.582) 4.990 1.806 ( 3.456 2.225 -1.567) 4.399 2.170 ( 3.406 0.149 -1.809) 3.859 2.299 ( 1.289 0.317 -2.114) 2.496 2.416 ( -2.912 -4.397 3.015) 6.075 2.490 ( -7.311 2.158 3.553) 8.410 2.595 ( 2.914 4.534 -0.325) 5.400 2.741 ( 6.609 -2.339 -3.653) 7.905 2.846 ( 1.306 -2.332 -1.393) 3.014 2.966 ( -4.550 -1.312 1.321) 4.916 3.296 ( -0.818 0.699 0.047) 1.077 3.566 ( 3.835 2.396 -1.595) 4.795 3.697 ( 3.014 -0.849 1.542) 3.491 3.779 ( -2.493 0.650 -1.721) 3.098 3.892 ( 0.509 -2.690 -0.141) 2.741 4.060 ( -1.505 0.208 0.438) 1.581 5.771 ( -0.452 0.060 0.276) 0.533 7.733 ( -1.401 -0.246 0.842) 1.653 ======================= Grid point 38 (27/116) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( -7.134 0.000 0.000) 7.134 1.389 ( 2.259 -0.000 -0.000) 2.259 1.421 ( -2.016 0.000 0.000) 2.016 1.717 ( -4.925 0.000 0.000) 4.925 1.848 ( -0.085 0.000 0.000) 0.085 2.225 ( 1.323 -0.000 -0.000) 1.323 2.348 ( -8.987 0.000 0.000) 8.987 2.355 ( 5.489 -0.000 -0.000) 5.489 2.378 ( 0.616 -0.000 -0.000) 0.616 2.609 ( -3.044 0.000 0.000) 3.044 2.849 ( 7.168 -0.000 -0.000) 7.168 2.878 ( -3.472 0.000 0.000) 3.472 2.909 ( 4.916 -0.000 -0.000) 4.916 3.291 ( -0.022 0.000 0.000) 0.022 3.605 ( -9.184 0.000 0.000) 9.184 3.657 ( 5.181 -0.000 -0.000) 5.181 3.840 ( 5.111 -0.000 -0.000) 5.111 3.879 ( -0.239 0.000 0.000) 0.239 4.047 ( -0.297 0.000 0.000) 0.297 5.768 ( 0.078 -0.000 -0.000) 0.078 7.711 ( -1.049 0.000 0.000) 1.049 ======================= Grid point 45 (28/116) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( -0.000 2.653 5.365) 5.985 1.281 ( -0.000 8.722 2.345) 9.032 1.435 ( -0.000 0.202 3.229) 3.235 1.605 ( -0.000 -0.908 2.912) 3.050 1.671 ( -0.000 3.242 -5.540) 6.419 2.047 ( -0.000 5.708 1.380) 5.872 2.202 ( -0.000 3.489 6.431) 7.317 2.498 ( -0.000 2.098 1.486) 2.571 2.526 ( -0.000 4.812 -2.968) 5.654 2.591 ( 0.000 -8.443 -5.948) 10.328 2.738 ( 0.000 -0.471 -7.746) 7.761 3.023 ( 0.000 -2.641 3.372) 4.283 3.037 ( -0.000 1.159 2.608) 2.854 3.196 ( -0.000 0.343 3.651) 3.667 3.450 ( 0.000 0.053 -1.951) 1.952 3.665 ( 0.000 -4.587 -3.921) 6.034 3.737 ( -0.000 1.021 -1.230) 1.598 3.975 ( -0.000 1.337 0.639) 1.482 4.119 ( 0.000 -0.625 -1.508) 1.632 5.797 ( 0.000 -0.583 0.526) 0.785 7.784 ( -0.000 -1.095 2.966) 3.162 ======================= Grid point 46 (29/116) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( 0.726 -0.375 0.925) 1.234 1.384 ( 1.839 3.174 1.375) 3.917 1.462 ( -0.886 2.745 4.248) 5.135 1.626 ( 3.095 0.527 1.226) 3.370 1.711 ( 4.153 1.074 -3.634) 5.622 2.098 ( 0.259 1.917 0.336) 1.963 2.280 ( 0.398 4.232 4.671) 6.316 2.449 ( 0.251 -2.116 0.068) 2.132 2.554 ( 4.324 -3.964 -6.151) 8.500 2.586 ( 1.164 -0.468 1.062) 1.644 2.682 ( -6.028 3.922 -2.295) 7.548 2.918 ( -6.449 -2.193 0.586) 6.836 3.049 ( -0.171 0.356 0.944) 1.023 3.342 ( 9.601 2.432 2.506) 10.216 3.411 ( -3.264 0.548 -1.005) 3.458 3.579 ( -1.779 -4.112 -2.569) 5.165 3.790 ( 3.801 0.171 -0.805) 3.889 3.960 ( -2.978 0.414 0.300) 3.022 4.105 ( -0.606 -0.397 -0.653) 0.976 5.790 ( -0.451 -0.207 0.283) 0.571 7.777 ( -0.817 -0.504 1.429) 1.722 ======================= Grid point 47 (30/116) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 2.074 -0.000 -0.000) 2.074 1.426 ( 1.301 -0.000 -0.000) 1.301 1.442 ( -3.245 0.000 0.000) 3.245 1.729 ( 5.892 -0.000 -0.000) 5.892 1.785 ( 3.121 -0.000 -0.000) 3.121 2.109 ( 1.333 -0.000 -0.000) 1.333 2.294 ( -0.344 0.000 0.000) 0.344 2.475 ( -3.134 0.000 0.000) 3.134 2.581 ( 3.388 -0.000 -0.000) 3.388 2.589 ( 2.486 -0.000 -0.000) 2.486 2.625 ( -2.495 0.000 0.000) 2.495 2.817 ( -2.483 0.000 0.000) 2.483 3.035 ( -2.460 0.000 0.000) 2.460 3.342 ( -3.629 0.000 0.000) 3.629 3.531 ( 0.647 -0.000 -0.000) 0.647 3.551 ( 10.156 -0.000 -0.000) 10.156 3.847 ( 2.555 -0.000 -0.000) 2.555 3.885 ( -5.568 0.000 0.000) 5.568 4.086 ( -1.226 0.000 0.000) 1.226 5.781 ( -0.596 0.000 0.000) 0.596 7.758 ( -1.329 0.000 0.000) 1.329 ======================= Grid point 58 (31/116) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( -0.000 0.000 0.000) 0.000 1.394 ( -0.000 0.000 0.000) 0.000 1.502 ( -0.000 0.000 0.000) 0.000 1.592 ( -0.000 0.000 0.000) 0.000 1.659 ( -0.000 0.000 0.000) 0.000 2.115 ( -0.000 0.000 0.000) 0.000 2.345 ( -0.000 0.000 0.000) 0.000 2.407 ( 0.000 -0.000 -0.000) 0.000 2.463 ( -0.000 0.000 -0.000) 0.000 2.572 ( -0.000 0.000 0.000) 0.000 2.759 ( -0.000 0.000 0.000) 0.000 3.009 ( -0.000 0.000 0.000) 0.000 3.051 ( -0.000 0.000 0.000) 0.000 3.231 ( -0.000 0.000 0.000) 0.000 3.437 ( -0.000 0.000 -0.000) 0.000 3.590 ( -0.000 0.000 0.000) 0.000 3.743 ( -0.000 0.000 0.000) 0.000 3.991 ( -0.000 0.000 0.000) 0.000 4.105 ( -0.000 0.000 -0.000) 0.000 5.794 ( -0.000 0.000 0.000) 0.000 7.784 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 116 (32/116) ======================= q-point: ( 0.10 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.145 ( -0.000 -0.000 13.351) 13.351 0.145 ( -0.000 -0.000 13.351) 13.351 0.415 ( -0.000 -0.000 37.942) 37.942 1.083 ( 0.000 0.000 -2.981) 2.981 1.083 ( 0.000 0.000 -2.981) 2.981 2.157 ( 0.000 0.000 -0.727) 0.727 2.215 ( -0.000 -0.000 0.599) 0.599 2.215 ( -0.000 -0.000 0.599) 0.599 2.246 ( 0.000 0.000 -0.159) 0.159 3.184 ( 0.000 0.000 -1.665) 1.665 3.184 ( 0.000 0.000 -1.665) 1.665 3.188 ( -0.000 -0.000 1.105) 1.105 3.381 ( -0.000 -0.000 1.971) 1.971 3.381 ( -0.000 -0.000 1.971) 1.971 3.560 ( 0.000 0.000 0.071) 0.071 3.560 ( -0.000 -0.000 0.071) 0.071 3.692 ( 0.000 0.000 -0.021) 0.021 3.692 ( -0.000 0.000 -0.021) 0.021 3.733 ( 0.000 0.000 -9.134) 9.134 5.903 ( -0.000 -0.000 4.005) 4.005 8.145 ( 0.000 0.000 -0.602) 0.602 ======================= Grid point 117 (33/116) ======================= q-point: ( 0.20 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( 15.293 8.829 7.613) 19.230 0.523 ( 12.294 7.098 15.623) 21.109 0.771 ( 20.813 12.016 16.829) 29.339 1.100 ( 3.943 2.276 -5.805) 7.377 1.236 ( 11.503 6.641 -1.294) 13.345 1.928 ( -11.335 -6.544 0.963) 13.124 2.097 ( -3.661 -2.114 2.469) 4.895 2.229 ( 0.494 0.285 1.489) 1.595 2.442 ( 9.566 5.523 -1.142) 11.105 3.031 ( -6.982 -4.031 -1.290) 8.165 3.104 ( -5.229 -3.019 -2.966) 6.727 3.303 ( -6.081 -3.511 2.933) 7.610 3.307 ( -3.441 -1.987 4.304) 5.858 3.350 ( -3.066 -1.770 -2.632) 4.411 3.421 ( 3.191 1.842 -2.893) 4.685 3.637 ( 4.653 2.686 0.298) 5.381 3.715 ( 1.920 1.108 -0.677) 2.318 3.723 ( 2.561 1.479 -0.379) 2.982 4.017 ( 8.509 4.912 -14.953) 17.892 5.881 ( -2.128 -1.229 3.064) 3.927 7.908 ( -8.886 -5.130 14.065) 17.410 ======================= Grid point 118 (34/116) ======================= q-point: ( 0.30 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 7.961 4.596 17.624) 19.877 0.842 ( 13.792 7.963 6.183) 17.084 1.214 ( 7.694 4.442 -7.265) 11.476 1.318 ( 20.108 11.610 5.116) 23.776 1.525 ( 10.892 6.288 -0.025) 12.577 1.694 ( -7.686 -4.437 2.724) 9.283 2.081 ( 2.538 1.465 -2.276) 3.711 2.249 ( 0.656 0.379 2.592) 2.701 2.635 ( 7.293 4.211 -3.440) 9.096 2.853 ( -7.434 -4.292 1.457) 8.707 2.940 ( -7.267 -4.196 -4.558) 9.549 3.164 ( -6.659 -3.845 3.888) 8.616 3.192 ( -5.496 -3.173 0.762) 6.392 3.300 ( -1.863 -1.075 -1.479) 2.610 3.427 ( -1.450 -0.837 -1.294) 2.116 3.742 ( 4.216 2.434 -0.748) 4.925 3.785 ( 2.504 1.446 0.478) 2.931 3.794 ( 4.468 2.580 -3.114) 6.027 4.082 ( 1.575 0.909 -6.034) 6.302 5.837 ( -2.197 -1.268 1.063) 2.750 7.814 ( -3.884 -2.242 8.524) 9.632 ======================= Grid point 119 (35/116) ======================= q-point: ( 0.40 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 4.914 2.837 12.995) 14.179 1.133 ( 8.969 5.178 4.995) 11.498 1.400 ( 10.569 6.102 -7.079) 14.108 1.454 ( -5.030 -2.904 0.367) 5.820 1.683 ( 3.236 1.869 2.109) 4.291 1.818 ( 11.703 6.757 4.031) 14.102 2.231 ( 10.987 6.344 -5.188) 13.707 2.272 ( -0.221 -0.128 4.513) 4.520 2.649 ( -4.758 -2.747 -1.403) 5.671 2.755 ( -6.312 -3.644 -6.685) 9.890 2.812 ( 3.061 1.767 -1.501) 3.840 3.029 ( -6.248 -3.608 4.639) 8.578 3.092 ( -2.980 -1.720 0.840) 3.542 3.226 ( -3.596 -2.076 1.654) 4.469 3.412 ( 0.874 0.505 -1.550) 1.850 3.812 ( 2.325 1.342 -3.428) 4.354 3.846 ( 2.234 1.290 3.003) 3.959 3.853 ( 1.682 0.971 -6.868) 7.137 4.074 ( -0.976 -0.563 0.418) 1.202 5.792 ( -1.748 -1.009 0.246) 2.033 7.766 ( -2.554 -1.474 5.233) 6.007 ======================= Grid point 120 (36/116) ======================= q-point: ( 0.50 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( 0.852 0.492 7.377) 7.443 1.288 ( 3.450 1.992 2.718) 4.823 1.386 ( -0.609 -0.351 0.200) 0.730 1.637 ( 10.972 6.335 -5.588) 13.847 1.665 ( -3.463 -1.999 1.695) 4.343 2.049 ( 6.082 3.512 2.037) 7.313 2.239 ( -4.979 -2.874 6.446) 8.637 2.462 ( 8.453 4.881 -6.227) 11.578 2.563 ( -0.762 -0.440 -0.129) 0.889 2.641 ( -0.307 -0.177 -8.431) 8.438 2.822 ( -1.642 -0.948 -1.288) 2.292 2.911 ( -5.309 -3.065 5.411) 8.177 3.037 ( -2.845 -1.643 1.981) 3.837 3.230 ( 3.329 1.922 2.694) 4.694 3.434 ( 0.796 0.459 -1.339) 1.624 3.830 ( -0.022 -0.013 -10.404) 10.404 3.837 ( 0.958 0.553 -3.061) 3.255 3.899 ( 1.294 0.747 2.592) 2.992 4.050 ( -1.938 -1.119 5.040) 5.515 5.762 ( -0.833 -0.481 0.447) 1.060 7.731 ( -1.750 -1.010 2.957) 3.581 ======================= Grid point 121 (37/116) ======================= q-point: (-0.40 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( -2.164 -1.250 3.495) 4.297 1.323 ( -0.958 -0.553 1.069) 1.538 1.396 ( 0.460 0.265 -0.452) 0.697 1.594 ( -1.602 -0.925 0.280) 1.871 1.819 ( 4.352 2.512 -3.797) 6.298 2.107 ( -1.103 -0.637 -0.679) 1.443 2.117 ( -4.907 -2.833 3.949) 6.907 2.506 ( 0.873 0.504 -2.168) 2.391 2.674 ( 4.752 2.744 -6.844) 8.772 2.680 ( 6.710 3.874 -0.804) 7.790 2.749 ( -4.479 -2.586 0.515) 5.198 2.831 ( -3.201 -1.848 6.509) 7.485 3.000 ( -0.562 -0.324 2.436) 2.521 3.272 ( -2.459 -1.420 -1.449) 3.187 3.442 ( 1.076 0.621 -0.076) 1.245 3.829 ( 3.495 2.018 -9.959) 10.746 3.838 ( 0.160 0.092 -2.950) 2.956 3.922 ( -0.064 -0.037 2.514) 2.515 4.027 ( -1.597 -0.922 6.928) 7.169 5.758 ( 0.168 0.097 0.973) 0.992 7.707 ( -0.958 -0.553 1.304) 1.710 ======================= Grid point 122 (38/116) ======================= q-point: (-0.30 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( -6.238 -3.602 0.866) 7.255 1.249 ( -5.592 -3.228 -0.672) 6.492 1.397 ( 0.630 0.363 0.800) 1.081 1.614 ( 2.659 1.535 -2.503) 3.961 1.743 ( -8.627 -4.981 3.000) 10.403 2.006 ( -7.084 -4.090 -0.877) 8.227 2.123 ( 3.352 1.935 -3.208) 5.027 2.538 ( -0.717 -0.414 -2.523) 2.655 2.580 ( -6.780 -3.914 2.813) 8.319 2.785 ( 6.425 3.709 -5.472) 9.219 2.824 ( 0.624 0.360 7.546) 7.580 2.833 ( 5.492 3.171 0.553) 6.366 3.024 ( 0.926 0.534 0.553) 1.203 3.157 ( -3.653 -2.109 -3.312) 5.363 3.459 ( -0.225 -0.130 0.876) 0.914 3.821 ( -0.751 -0.434 -3.150) 3.267 3.883 ( 2.716 1.568 -8.404) 8.970 3.915 ( -1.338 -0.772 2.760) 3.162 4.047 ( 1.381 0.797 7.269) 7.442 5.775 ( 0.945 0.546 1.081) 1.536 7.696 ( -0.208 -0.120 0.388) 0.456 ======================= Grid point 123 (39/116) ======================= q-point: (-0.20 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( -9.871 -5.699 0.209) 11.400 1.055 ( -10.579 -6.108 -1.961) 12.371 1.460 ( 3.998 2.308 0.901) 4.703 1.534 ( -9.812 -5.665 4.439) 12.169 1.634 ( -1.401 -0.809 -3.015) 3.422 1.774 ( -12.927 -7.463 1.248) 14.979 2.174 ( 1.924 1.111 -3.513) 4.156 2.281 ( -11.580 -6.686 -1.437) 13.448 2.663 ( 6.180 3.568 0.563) 7.158 2.867 ( -5.909 -3.412 2.848) 7.394 2.902 ( 4.696 2.711 1.224) 5.558 2.935 ( 6.733 3.887 1.144) 7.858 3.010 ( 3.352 1.936 -6.287) 7.383 3.205 ( 6.131 3.540 0.153) 7.081 3.450 ( -0.739 -0.426 1.678) 1.883 3.778 ( -2.031 -1.173 -3.107) 3.893 3.873 ( -1.285 -0.742 -5.016) 5.231 3.881 ( -2.433 -1.405 2.754) 3.934 4.123 ( 2.625 1.516 4.363) 5.313 5.806 ( 1.375 0.794 0.584) 1.692 7.700 ( 0.350 0.202 0.592) 0.717 ======================= Grid point 124 (40/116) ======================= q-point: (-0.10 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( -11.711 -6.762 4.492) 14.250 0.755 ( -14.435 -8.334 -1.714) 16.756 1.302 ( -21.554 -12.444 3.250) 25.100 1.333 ( -8.535 -4.928 3.152) 10.347 1.469 ( -10.577 -6.106 -4.610) 13.054 1.691 ( 8.066 4.657 2.294) 9.592 2.104 ( -3.204 -1.850 -1.085) 3.856 2.194 ( 0.830 0.479 -1.878) 2.108 2.679 ( -9.253 -5.342 0.131) 10.685 2.842 ( 8.764 5.060 0.486) 10.132 3.026 ( 5.510 3.181 -0.087) 6.363 3.092 ( 4.531 2.616 -5.790) 7.803 3.106 ( 7.353 4.245 1.679) 8.655 3.364 ( 6.675 3.854 0.394) 7.718 3.433 ( -1.422 -0.821 1.608) 2.298 3.706 ( -3.234 -1.867 -2.405) 4.442 3.796 ( -3.874 -2.237 -2.443) 5.097 3.822 ( -3.435 -1.983 2.131) 4.503 4.178 ( 1.003 0.579 0.939) 1.491 5.840 ( 1.396 0.806 -0.071) 1.613 7.719 ( 0.795 0.459 3.294) 3.419 ======================= Grid point 127 (41/116) ======================= q-point: ( 0.20 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( -0.000 15.844 4.877) 16.578 0.573 ( -0.000 13.243 16.380) 21.063 0.887 ( -0.000 22.280 21.275) 30.807 1.151 ( -0.000 10.500 -5.517) 11.861 1.158 ( -0.000 7.798 -2.770) 8.276 1.945 ( 0.000 -11.947 1.331) 12.021 2.116 ( 0.000 -4.840 2.813) 5.598 2.205 ( 0.000 -0.903 0.537) 1.051 2.445 ( -0.000 11.005 -1.153) 11.065 3.043 ( 0.000 -6.679 -0.610) 6.707 3.121 ( 0.000 -5.228 -2.592) 5.836 3.155 ( 0.000 -10.361 -1.832) 10.522 3.306 ( 0.000 -6.596 3.480) 7.458 3.370 ( -0.000 3.236 -0.666) 3.304 3.490 ( 0.000 -2.744 -1.107) 2.959 3.606 ( -0.000 3.377 -1.025) 3.529 3.702 ( -0.000 2.873 0.593) 2.934 3.754 ( -0.000 4.621 0.829) 4.695 3.984 ( -0.000 13.007 -15.499) 20.234 5.895 ( 0.000 -2.881 4.134) 5.038 7.955 ( 0.000 -10.049 11.146) 15.008 ======================= Grid point 128 (42/116) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 11.959 11.713 5.604) 17.652 0.811 ( 6.238 8.637 16.591) 19.718 1.188 ( 0.899 10.889 -4.604) 11.856 1.271 ( 8.035 21.922 9.629) 25.256 1.401 ( 11.012 9.791 -1.219) 14.786 1.773 ( -6.378 -8.347 2.345) 10.764 2.059 ( -1.103 -1.734 -0.032) 2.056 2.237 ( 2.738 -0.115 1.122) 2.961 2.578 ( 3.980 7.820 -3.395) 9.409 2.917 ( -4.998 -8.326 0.671) 9.734 2.964 ( -5.006 -5.719 -2.962) 8.157 3.116 ( 1.050 -9.726 0.815) 9.816 3.281 ( 2.696 -3.954 0.957) 4.880 3.330 ( -7.583 1.000 -0.651) 7.677 3.410 ( -0.749 -3.563 -2.935) 4.676 3.706 ( 4.437 3.087 -1.447) 5.596 3.742 ( 1.589 2.812 -0.239) 3.239 3.797 ( -0.065 4.509 0.849) 4.589 4.057 ( 1.525 5.653 -9.346) 11.029 5.862 ( -1.737 -2.453 2.624) 3.990 7.877 ( -3.147 -4.994 8.934) 10.708 ======================= Grid point 129 (43/116) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 5.887 5.011 13.634) 15.673 1.085 ( 9.118 10.150 6.534) 15.129 1.319 ( 4.535 10.274 -6.315) 12.884 1.509 ( -3.617 -1.935 -0.373) 4.119 1.636 ( 6.311 5.862 3.991) 9.493 1.757 ( 7.382 10.501 4.446) 13.584 2.094 ( 6.464 2.809 -2.666) 7.536 2.292 ( 1.786 1.963 1.629) 3.114 2.669 ( 0.577 1.296 -5.922) 6.090 2.736 ( -4.795 -8.694 -0.675) 9.952 2.845 ( -2.723 -0.237 -0.593) 2.797 3.016 ( -1.432 -9.596 3.080) 10.179 3.186 ( -7.861 1.432 -1.592) 8.147 3.321 ( 3.992 -2.218 0.139) 4.569 3.337 ( -3.207 -2.257 -1.351) 4.148 3.770 ( 1.795 1.273 -1.692) 2.776 3.790 ( 2.293 0.126 -3.125) 3.878 3.865 ( 1.559 3.988 1.053) 4.410 4.080 ( -0.033 1.553 -3.546) 3.871 5.815 ( -1.920 -1.603 1.224) 2.785 7.815 ( -2.811 -2.720 6.156) 7.293 ======================= Grid point 130 (44/116) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( 1.207 2.934 10.110) 10.596 1.301 ( 2.237 6.999 3.987) 8.359 1.407 ( -1.798 -1.308 1.176) 2.515 1.521 ( 8.270 9.495 -5.725) 13.832 1.695 ( -0.907 -1.486 1.270) 2.154 2.004 ( 5.696 7.784 2.169) 9.886 2.283 ( 6.817 2.866 0.966) 7.458 2.350 ( 2.411 4.149 0.088) 4.800 2.553 ( -3.477 -5.909 -1.239) 6.967 2.629 ( -1.447 -2.362 -5.811) 6.437 2.843 ( -0.174 0.796 -3.085) 3.191 2.911 ( -2.201 -6.985 3.464) 8.102 3.093 ( -3.661 -0.263 1.141) 3.844 3.284 ( -1.139 2.270 0.624) 2.615 3.372 ( 2.879 -0.288 -0.241) 2.903 3.775 ( 0.234 -0.976 -6.198) 6.279 3.818 ( 2.195 -0.568 -2.094) 3.086 3.911 ( -0.178 2.519 0.534) 2.581 4.073 ( -0.618 -0.750 1.442) 1.739 5.778 ( -1.288 -0.726 0.853) 1.707 7.766 ( -2.312 -1.699 3.860) 4.810 ======================= Grid point 131 (45/116) ======================= q-point: ( 0.60 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( -2.840 1.579 5.544) 6.426 1.356 ( 0.186 1.999 0.744) 2.141 1.407 ( -1.699 2.132 1.484) 3.103 1.632 ( -2.831 -1.068 1.153) 3.238 1.745 ( 7.038 7.168 -4.624) 11.059 2.107 ( 0.814 1.502 -0.409) 1.757 2.254 ( -8.592 0.166 5.955) 10.455 2.433 ( 3.630 -2.791 -3.519) 5.775 2.580 ( 7.488 2.762 -1.433) 8.109 2.603 ( 2.252 -0.541 -3.535) 4.226 2.816 ( -4.509 -0.294 -1.097) 4.650 2.826 ( 0.807 -3.832 1.196) 4.095 3.039 ( -2.028 -1.980 3.086) 4.190 3.345 ( 0.536 5.607 1.261) 5.772 3.389 ( 0.191 -1.727 -0.701) 1.874 3.744 ( 2.005 -0.922 -9.034) 9.299 3.836 ( 0.633 0.702 -2.012) 2.223 3.928 ( 0.203 0.358 1.240) 1.307 4.056 ( -0.905 -1.597 4.156) 4.543 5.763 ( -0.351 -0.061 1.037) 1.097 7.729 ( -1.647 -1.021 2.197) 2.929 ======================= Grid point 132 (46/116) ======================= q-point: (-0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( -6.230 -0.692 3.676) 7.267 1.340 ( -4.949 1.273 0.374) 5.124 1.397 ( -0.166 0.117 -0.432) 0.478 1.599 ( -0.637 1.545 -0.042) 1.672 1.828 ( -2.477 0.092 -1.564) 2.931 2.102 ( -3.376 2.296 -1.981) 4.538 2.133 ( -5.095 1.294 2.762) 5.938 2.468 ( 4.581 -1.702 -2.027) 5.291 2.648 ( 0.760 -2.696 -1.465) 3.161 2.654 ( 1.804 -8.181 2.931) 8.876 2.748 ( 1.492 3.471 -3.260) 4.990 2.870 ( 3.039 4.963 0.674) 5.858 3.014 ( 0.095 -2.070 2.777) 3.465 3.295 ( -8.805 5.096 -1.049) 10.228 3.412 ( 2.736 -3.347 0.432) 4.344 3.775 ( 4.714 -0.676 -7.930) 9.250 3.841 ( -0.509 1.846 -1.761) 2.602 3.932 ( 0.002 -0.850 0.772) 1.148 4.056 ( 0.610 -0.486 5.308) 5.365 5.770 ( 0.513 0.257 1.002) 1.154 7.706 ( -0.820 -0.506 1.360) 1.666 ======================= Grid point 133 (47/116) ======================= q-point: (-0.20 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( -9.828 -2.994 3.509) 10.856 1.216 ( -10.512 0.340 -0.392) 10.525 1.412 ( 2.543 0.052 0.915) 2.703 1.625 ( 0.627 1.324 -1.512) 2.105 1.689 ( -9.505 -2.462 1.149) 9.886 1.958 ( -11.638 -0.335 1.236) 11.709 2.150 ( 0.053 1.803 -2.137) 2.796 2.421 ( -10.532 -5.720 -1.569) 12.087 2.564 ( 6.782 -0.416 0.322) 6.802 2.748 ( 9.479 -5.077 1.462) 10.852 2.825 ( 4.141 2.801 -3.135) 5.901 2.951 ( -3.726 -1.398 2.676) 4.795 3.030 ( 3.881 6.140 -2.144) 7.574 3.236 ( -3.358 7.251 0.673) 8.020 3.403 ( 1.715 -5.604 0.587) 5.890 3.798 ( 0.856 -0.292 -4.186) 4.283 3.842 ( -0.407 0.639 -2.452) 2.566 3.912 ( -1.319 -1.349 0.424) 1.933 4.105 ( 2.526 0.537 3.743) 4.548 5.791 ( 1.163 0.294 0.449) 1.281 7.701 ( 0.048 -0.155 1.657) 1.665 ======================= Grid point 134 (48/116) ======================= q-point: (-0.10 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( -11.707 -2.684 7.309) 14.060 0.985 ( -15.465 -0.172 0.122) 15.467 1.432 ( -6.182 -3.627 0.468) 7.182 1.540 ( -2.732 1.873 0.621) 3.370 1.590 ( -5.627 -1.443 -1.757) 6.069 1.690 ( -15.507 -2.760 3.675) 16.174 2.103 ( -2.545 -2.932 -1.718) 4.245 2.255 ( -4.747 2.635 -1.448) 5.620 2.718 ( 9.510 1.646 0.440) 9.661 2.791 ( -7.362 -3.323 -2.286) 8.395 2.878 ( 7.938 -3.107 1.571) 8.668 2.947 ( 7.128 2.073 -2.213) 7.747 3.165 ( 1.860 8.790 0.346) 8.991 3.318 ( 4.131 5.287 -0.179) 6.712 3.373 ( 2.175 -7.224 0.321) 7.551 3.777 ( -2.624 1.530 -1.963) 3.617 3.810 ( -2.441 -0.650 -1.786) 3.093 3.862 ( -2.640 -2.128 0.939) 3.519 4.157 ( 1.903 -0.348 0.243) 1.950 5.818 ( 1.572 0.162 -0.199) 1.593 7.718 ( 0.990 0.024 3.745) 3.873 ======================= Grid point 138 (49/116) ======================= q-point: ( 0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( -0.000 15.264 2.743) 15.509 0.912 ( -0.000 9.041 16.824) 19.099 1.332 ( -0.000 11.008 -3.393) 11.519 1.356 ( -0.000 12.792 -2.662) 13.066 1.482 ( -0.000 20.030 11.205) 22.951 1.751 ( 0.000 -6.913 2.607) 7.388 2.073 ( 0.000 0.133 -0.537) 0.554 2.189 ( 0.000 -1.239 1.554) 1.987 2.610 ( -0.000 6.607 -6.032) 8.946 2.862 ( 0.000 -8.781 1.274) 8.872 2.956 ( 0.000 -8.241 -3.879) 9.108 3.027 ( 0.000 -2.653 -0.645) 2.730 3.204 ( 0.000 -6.344 4.545) 7.804 3.323 ( 0.000 -5.486 -2.168) 5.899 3.453 ( 0.000 0.385 -1.327) 1.382 3.660 ( -0.000 2.951 -1.537) 3.327 3.761 ( -0.000 1.539 -0.657) 1.674 3.856 ( -0.000 4.439 0.910) 4.531 4.071 ( -0.000 5.586 -8.884) 10.494 5.859 ( 0.000 -2.881 2.560) 3.854 7.881 ( 0.000 -5.059 7.544) 9.083 ======================= Grid point 139 (50/116) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 7.545 11.299 4.941) 14.457 1.089 ( 4.044 8.354 12.220) 15.345 1.392 ( -1.003 11.808 -3.902) 12.477 1.518 ( 1.208 0.272 -2.009) 2.360 1.623 ( 2.332 2.017 5.277) 6.112 1.808 ( 2.954 13.023 5.838) 14.574 2.074 ( -0.251 5.793 -0.440) 5.815 2.249 ( 4.850 0.993 1.401) 5.145 2.626 ( 0.875 -0.812 -8.529) 8.612 2.760 ( -4.801 -5.576 0.623) 7.384 2.852 ( -0.527 -5.139 -2.704) 5.831 2.984 ( -2.412 -3.286 3.785) 5.562 3.171 ( 2.742 -7.293 -0.638) 7.817 3.308 ( 1.080 -1.222 -0.781) 1.808 3.366 ( -5.673 0.653 -0.779) 5.763 3.725 ( 2.803 -0.073 -1.534) 3.196 3.776 ( 1.300 0.928 -1.837) 2.434 3.890 ( -0.389 3.381 1.180) 3.602 4.089 ( -0.214 2.913 -5.493) 6.221 5.829 ( -1.180 -2.126 1.636) 2.931 7.845 ( -1.628 -3.554 5.696) 6.908 ======================= Grid point 140 (51/116) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 2.700 4.968 9.522) 11.074 1.325 ( 7.266 9.083 5.305) 12.784 1.417 ( -2.671 -2.978 0.363) 4.017 1.526 ( 1.664 11.093 -5.497) 12.492 1.681 ( 0.763 -1.933 2.407) 3.180 2.011 ( 4.892 8.666 0.345) 9.957 2.205 ( 5.412 7.605 2.374) 9.631 2.355 ( 3.151 4.385 1.304) 5.555 2.563 ( -2.196 -6.390 -1.681) 6.963 2.617 ( -4.201 -1.995 -4.031) 6.154 2.795 ( 0.420 -5.854 -2.307) 6.306 2.932 ( -2.492 -0.408 2.176) 3.333 3.130 ( 0.290 -7.781 -0.732) 7.821 3.244 ( -2.780 3.150 -2.881) 5.095 3.393 ( 2.294 2.776 1.548) 3.920 3.743 ( 2.728 -3.227 -0.893) 4.319 3.780 ( -1.596 1.397 -2.770) 3.489 3.927 ( 0.955 1.048 0.829) 1.643 4.082 ( -0.880 0.765 -2.179) 2.472 5.795 ( -1.263 -1.066 1.028) 1.946 7.799 ( -2.058 -2.336 3.756) 4.879 ======================= Grid point 141 (52/116) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( -1.895 3.379 6.017) 7.156 1.354 ( 0.036 -0.759 -0.480) 0.899 1.481 ( -0.833 1.944 4.137) 4.646 1.660 ( 1.610 5.483 -0.417) 5.729 1.701 ( 3.998 5.313 -2.679) 7.169 2.117 ( 0.782 3.423 -1.235) 3.722 2.335 ( 3.098 -1.375 -0.005) 3.390 2.433 ( -6.305 1.898 4.620) 8.044 2.487 ( 4.951 3.674 -0.861) 6.225 2.552 ( -0.017 -3.297 -1.198) 3.508 2.757 ( 2.764 -3.247 -2.703) 5.048 2.881 ( -3.364 -0.623 -2.042) 3.984 3.041 ( -1.736 -4.984 0.976) 5.367 3.277 ( 3.161 0.692 -0.476) 3.271 3.471 ( 1.020 5.876 0.579) 5.992 3.713 ( -2.898 -0.656 -4.286) 5.216 3.786 ( 3.578 -1.638 -0.075) 3.935 3.934 ( -0.310 -0.677 -0.290) 0.800 4.065 ( -0.752 -0.596 0.844) 1.278 5.775 ( -0.713 -0.312 0.872) 1.169 7.756 ( -1.880 -1.470 2.188) 3.238 ======================= Grid point 142 (53/116) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( -5.424 1.350 3.283) 6.483 1.378 ( 1.669 0.633 -0.462) 1.844 1.433 ( -3.790 -0.692 0.426) 3.876 1.677 ( -3.935 3.577 2.273) 5.783 1.827 ( 2.745 2.826 -1.998) 4.417 2.144 ( -0.044 4.051 -2.295) 4.656 2.311 ( -7.730 1.350 1.301) 7.954 2.369 ( 2.211 -1.372 1.317) 2.916 2.509 ( 2.359 -6.811 1.292) 7.322 2.621 ( 2.789 0.264 0.169) 2.806 2.796 ( -3.854 1.211 -2.944) 4.999 2.825 ( 5.970 2.816 -3.369) 7.411 2.991 ( 0.261 -4.133 3.098) 5.172 3.322 ( 2.457 -2.402 0.691) 3.505 3.513 ( -6.389 7.148 1.169) 9.658 3.664 ( 2.752 -0.930 -6.733) 7.333 3.842 ( 2.891 0.403 0.761) 3.016 3.910 ( -0.167 -2.282 -1.094) 2.537 4.057 ( 0.064 -0.696 2.403) 2.502 5.770 ( -0.008 -0.051 0.695) 0.697 7.723 ( -1.270 -0.860 1.368) 2.055 ======================= Grid point 143 (54/116) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( -8.656 -1.155 3.964) 9.590 1.373 ( -4.789 1.631 0.922) 5.142 1.391 ( -0.245 -0.452 -0.698) 0.867 1.645 ( -2.188 1.888 0.591) 2.950 1.802 ( -5.267 -1.361 -1.274) 5.587 2.154 ( -6.581 2.967 -2.200) 7.547 2.202 ( -4.528 3.252 2.692) 6.191 2.433 ( 4.953 -0.943 -0.688) 5.088 2.500 ( -0.634 -6.418 2.400) 6.881 2.575 ( 2.170 -3.107 -0.212) 3.796 2.801 ( 1.033 4.031 -4.049) 5.806 2.959 ( 3.175 -1.693 -0.652) 3.657 2.988 ( 4.013 3.124 1.074) 5.198 3.319 ( 0.905 -3.919 0.612) 4.068 3.422 ( -8.774 4.188 0.756) 9.752 3.722 ( 4.404 0.697 -3.899) 5.923 3.868 ( -0.896 0.317 -1.032) 1.403 3.902 ( 1.460 -0.588 -0.108) 1.578 4.074 ( 1.831 -0.963 2.130) 2.969 5.776 ( 0.648 -0.136 0.196) 0.691 7.706 ( -0.366 -0.485 1.559) 1.673 ======================= Grid point 144 (55/116) ======================= q-point: (-0.10 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( -9.939 -0.472 7.092) 12.219 1.241 ( -11.871 0.882 2.026) 12.074 1.408 ( 2.993 -0.574 0.303) 3.062 1.625 ( -6.417 -1.856 -3.143) 7.383 1.661 ( -3.814 1.214 0.403) 4.023 1.977 ( -13.974 -0.692 1.370) 14.058 2.167 ( -4.854 2.302 1.581) 5.600 2.359 ( -5.990 0.114 -1.334) 6.138 2.562 ( 8.511 -0.258 0.464) 8.528 2.684 ( 8.522 -0.791 -0.593) 8.580 2.855 ( 3.671 2.087 -3.131) 5.257 2.905 ( -4.076 -1.943 0.489) 4.542 3.147 ( 7.071 1.809 -0.461) 7.313 3.290 ( 0.354 -1.995 -1.301) 2.408 3.343 ( -3.408 0.762 2.323) 4.194 3.777 ( 1.354 1.628 -1.668) 2.696 3.847 ( -0.706 0.004 -2.505) 2.603 3.901 ( -2.177 0.832 1.242) 2.641 4.106 ( 2.646 -1.901 0.065) 3.258 5.790 ( 1.244 -0.346 -0.378) 1.345 7.713 ( 0.731 -0.364 2.956) 3.067 ======================= Grid point 149 (56/116) ======================= q-point: ( 0.40 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( -0.000 12.783 2.692) 13.063 1.176 ( -0.000 6.748 10.764) 12.704 1.487 ( 0.000 -1.623 0.235) 1.640 1.516 ( -0.000 9.465 -5.384) 10.889 1.622 ( -0.000 0.487 5.694) 5.715 1.912 ( -0.000 8.153 3.120) 8.729 2.193 ( -0.000 0.053 4.411) 4.411 2.214 ( -0.000 15.848 0.923) 15.874 2.567 ( 0.000 -3.181 -7.975) 8.586 2.749 ( 0.000 -9.077 -4.748) 10.244 2.769 ( 0.000 -3.537 -1.743) 3.943 3.019 ( -0.000 1.345 2.717) 3.032 3.117 ( 0.000 -5.181 3.440) 6.219 3.226 ( 0.000 -2.620 0.852) 2.755 3.443 ( 0.000 -0.129 -2.145) 2.149 3.702 ( -0.000 2.092 -0.918) 2.284 3.733 ( 0.000 -2.940 -2.849) 4.094 3.935 ( -0.000 2.880 0.366) 2.904 4.100 ( 0.000 2.163 -4.082) 4.620 5.824 ( 0.000 -1.918 1.272) 2.302 7.842 ( 0.000 -3.303 4.375) 5.482 ======================= Grid point 150 (57/116) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( 2.678 6.677 4.800) 8.648 1.306 ( 5.326 6.038 4.616) 9.280 1.440 ( -2.368 -1.954 1.006) 3.230 1.591 ( 1.404 8.737 -4.851) 10.092 1.658 ( 0.850 -1.946 4.114) 4.630 2.012 ( 2.775 6.599 -0.197) 7.161 2.230 ( 1.251 3.149 5.360) 6.341 2.407 ( 1.365 13.770 2.561) 14.072 2.508 ( -0.025 -3.683 -4.799) 6.049 2.634 ( -1.295 -5.211 -5.642) 7.789 2.717 ( 0.194 -6.261 -1.775) 6.511 2.990 ( -5.539 -3.142 1.473) 6.536 3.054 ( 0.394 -1.335 1.858) 2.322 3.310 ( 5.326 1.339 0.743) 5.542 3.380 ( -3.942 1.391 -1.158) 4.338 3.667 ( 0.256 -4.473 -1.637) 4.770 3.775 ( 3.323 0.775 -1.504) 3.729 3.943 ( -1.547 1.462 0.446) 2.175 4.099 ( -0.679 0.950 -2.264) 2.548 5.805 ( -0.688 -1.160 0.747) 1.542 7.815 ( -1.104 -2.498 2.740) 3.869 ======================= Grid point 151 (58/116) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 1.978 -0.455 2.115) 2.932 1.378 ( -1.687 1.307 0.669) 2.236 1.485 ( 2.315 1.079 4.555) 5.223 1.674 ( 3.092 2.498 -0.134) 3.977 1.701 ( 2.396 7.859 -2.798) 8.680 2.106 ( 2.681 1.676 -0.920) 3.293 2.295 ( 0.555 -0.130 2.067) 2.144 2.480 ( 1.266 0.823 0.289) 1.538 2.519 ( -1.784 5.645 0.538) 5.945 2.575 ( -0.982 0.563 -0.536) 1.253 2.660 ( 1.247 -4.702 -1.376) 5.055 2.877 ( -1.678 -5.010 -1.925) 5.623 3.040 ( -1.913 -1.095 1.029) 2.432 3.302 ( -3.055 3.447 -1.552) 4.861 3.459 ( 4.412 3.194 0.497) 5.469 3.651 ( 4.651 -5.332 0.277) 7.081 3.802 ( -1.800 2.420 -1.534) 3.383 3.922 ( -0.861 -1.667 0.615) 1.974 4.082 ( -1.162 0.350 -0.878) 1.498 5.786 ( -0.720 -0.494 0.444) 0.979 7.777 ( -1.544 -1.670 1.293) 2.616 ======================= Grid point 152 (59/116) ======================= q-point: ( 0.70 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 2.284 -0.097 -0.376) 2.316 1.362 ( -3.496 1.484 1.241) 3.996 1.464 ( -1.459 -3.164 1.016) 3.629 1.774 ( -1.215 3.486 0.316) 3.705 1.796 ( 3.937 3.621 -0.316) 5.358 2.154 ( 2.724 1.391 -1.021) 3.224 2.280 ( 0.314 0.249 -1.318) 1.377 2.446 ( -1.524 -5.422 2.367) 6.110 2.512 ( -7.109 0.364 0.344) 7.126 2.607 ( 1.153 4.715 2.841) 5.624 2.700 ( 7.268 -0.377 -3.947) 8.280 2.834 ( 1.004 -0.781 -0.877) 1.545 2.976 ( -3.346 -2.240 0.625) 4.074 3.296 ( -0.373 0.711 -0.036) 0.804 3.552 ( 3.746 2.854 -0.987) 4.812 3.710 ( 0.863 -0.320 0.846) 1.250 3.764 ( -0.712 1.044 -0.973) 1.595 3.891 ( -0.160 -2.360 0.038) 2.366 4.064 ( -0.884 -0.140 0.144) 0.907 5.774 ( -0.401 -0.257 0.259) 0.542 7.740 ( -1.390 -1.025 0.489) 1.795 ======================= Grid point 153 (60/116) ======================= q-point: (-0.20 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( -6.308 -1.695 1.749) 6.762 1.384 ( 1.628 0.888 -0.881) 2.053 1.425 ( -1.323 -0.226 0.620) 1.479 1.725 ( -4.685 -1.674 1.297) 5.142 1.842 ( -0.509 0.716 -1.123) 1.426 2.214 ( 0.231 2.825 -1.782) 3.348 2.343 ( 2.686 4.374 -1.525) 5.355 2.358 ( -5.952 -3.619 1.651) 7.159 2.401 ( 2.415 -4.575 3.489) 6.240 2.608 ( -3.599 -0.011 -0.241) 3.607 2.824 ( 3.091 4.715 -3.683) 6.734 2.873 ( 1.793 1.545 -0.787) 2.494 2.925 ( 3.145 -3.965 2.191) 5.514 3.292 ( -0.020 -0.605 0.230) 0.648 3.599 ( -6.940 -1.380 -1.011) 7.148 3.663 ( 2.692 4.731 1.052) 5.543 3.825 ( 3.800 -1.708 -2.160) 4.693 3.887 ( 0.839 1.516 0.927) 1.965 4.049 ( -0.065 -1.373 0.361) 1.421 5.768 ( 0.039 -0.354 -0.013) 0.356 7.715 ( -0.743 -0.635 0.589) 1.141 ======================= Grid point 154 (61/116) ======================= q-point: (-0.10 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( -6.896 -1.493 4.329) 8.278 1.370 ( -2.047 -0.877 -0.316) 2.249 1.409 ( -2.988 0.140 1.864) 3.525 1.647 ( -0.939 -1.912 0.704) 2.243 1.781 ( -7.012 1.192 -3.104) 7.760 2.139 ( -7.019 -2.187 -1.111) 7.435 2.261 ( -2.053 -2.330 5.306) 6.148 2.421 ( 2.775 1.851 -2.395) 4.107 2.490 ( -0.141 3.354 1.749) 3.786 2.565 ( 3.297 2.773 -1.019) 4.427 2.827 ( -0.314 0.101 -2.587) 2.608 2.912 ( 1.033 -1.183 -1.361) 2.078 3.016 ( 6.712 -1.826 1.382) 7.092 3.296 ( -0.289 2.571 -1.167) 2.838 3.439 ( -7.293 -3.337 1.830) 8.226 3.768 ( 2.769 4.468 0.194) 5.260 3.836 ( 0.496 0.309 -3.747) 3.792 3.932 ( 0.541 1.375 1.125) 1.857 4.039 ( 1.663 -3.192 0.345) 3.616 5.768 ( 0.562 -0.539 -0.330) 0.846 7.708 ( 0.256 -0.521 1.622) 1.723 ======================= Grid point 160 (62/116) ======================= q-point: ( 0.50 0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 0.000 -1.195 1.225) 1.712 1.309 ( -0.000 8.357 2.659) 8.770 1.468 ( -0.000 1.784 2.136) 2.783 1.611 ( -0.000 4.247 -5.274) 6.772 1.645 ( 0.000 -3.134 3.886) 4.992 2.054 ( -0.000 5.798 0.057) 5.799 2.277 ( -0.000 4.172 7.147) 8.276 2.466 ( 0.000 -1.158 -4.913) 5.047 2.527 ( 0.000 -9.016 -5.785) 10.712 2.554 ( -0.000 11.225 4.955) 12.270 2.663 ( 0.000 -1.981 -4.908) 5.293 3.046 ( 0.000 -3.382 0.803) 3.476 3.067 ( -0.000 0.168 2.621) 2.627 3.232 ( -0.000 0.940 2.850) 3.001 3.427 ( 0.000 0.285 -1.908) 1.929 3.629 ( 0.000 -4.073 -2.550) 4.806 3.732 ( -0.000 1.142 0.274) 1.174 3.977 ( -0.000 1.321 -0.301) 1.355 4.105 ( 0.000 0.302 -0.874) 0.924 5.802 ( 0.000 -0.849 0.254) 0.886 7.808 ( 0.000 -2.118 1.261) 2.465 ======================= Grid point 161 (63/116) ======================= q-point: ( 0.60 0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 0.878 -1.370 0.078) 1.629 1.395 ( 1.288 2.007 0.484) 2.433 1.488 ( -0.290 0.284 0.155) 0.435 1.637 ( 2.582 -0.776 0.766) 2.802 1.680 ( 4.472 3.869 -1.870) 6.202 2.098 ( -0.015 1.893 -0.108) 1.896 2.324 ( -2.041 0.853 3.312) 3.983 2.444 ( 3.134 -1.435 -1.234) 3.661 2.493 ( 3.419 -0.722 -4.002) 5.313 2.615 ( -0.105 -2.480 1.876) 3.111 2.663 ( -2.491 6.990 0.794) 7.463 2.915 ( -7.421 -2.417 -1.132) 7.887 3.065 ( -0.844 -0.800 1.591) 1.971 3.362 ( 8.471 1.735 1.125) 8.720 3.397 ( -2.299 0.899 -1.282) 2.782 3.565 ( -1.530 -2.868 0.278) 3.262 3.787 ( 3.485 0.673 0.277) 3.560 3.961 ( -2.729 0.270 -0.188) 2.749 4.100 ( -0.685 0.223 -0.230) 0.756 5.792 ( -0.415 -0.421 -0.093) 0.598 7.784 ( -0.813 -1.476 -0.134) 1.691 ======================= Grid point 162 (64/116) ======================= q-point: (-0.30 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 2.159 -0.590 -0.115) 2.241 1.416 ( -0.599 1.349 -2.303) 2.735 1.436 ( -0.616 -4.956 -0.358) 5.007 1.722 ( 5.756 -0.878 -1.320) 5.971 1.791 ( 2.837 2.301 1.019) 3.793 2.112 ( 1.733 0.758 0.645) 1.998 2.296 ( -0.268 -0.607 0.503) 0.833 2.460 ( -0.518 -2.902 -3.193) 4.346 2.533 ( -1.145 0.554 -2.836) 3.108 2.620 ( 0.460 2.276 0.404) 2.356 2.665 ( 0.628 -0.601 6.845) 6.900 2.814 ( -1.824 1.694 -0.446) 2.530 3.032 ( -2.847 -0.499 -0.681) 2.970 3.339 ( -3.551 0.673 -0.623) 3.668 3.543 ( 9.734 -4.195 -0.800) 10.630 3.548 ( 0.708 4.056 2.660) 4.902 3.847 ( 1.829 1.883 0.087) 2.627 3.889 ( -4.769 -1.242 0.670) 4.973 4.084 ( -1.321 0.312 -0.366) 1.406 5.780 ( -0.532 -0.203 -0.179) 0.597 7.752 ( -1.141 -0.880 -0.952) 1.727 ======================= Grid point 163 (65/116) ======================= q-point: (-0.20 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( -0.030 -4.865 -2.824) 5.625 1.372 ( 0.081 0.603 1.379) 1.507 1.435 ( 0.081 0.253 -1.237) 1.266 1.743 ( -0.553 -4.964 -1.899) 5.343 1.826 ( 2.034 -0.854 1.783) 2.837 2.192 ( 3.452 0.853 2.141) 4.151 2.323 ( 2.693 0.647 2.133) 3.496 2.383 ( -3.392 0.368 -2.791) 4.408 2.445 ( -5.549 -1.551 -4.368) 7.230 2.602 ( 2.270 -4.082 0.755) 4.732 2.782 ( 5.023 3.656 3.922) 7.347 2.862 ( 0.905 3.404 1.323) 3.762 2.948 ( -5.167 0.594 -1.908) 5.540 3.295 ( -0.847 -0.551 -0.208) 1.031 3.584 ( 2.634 -3.616 1.646) 4.767 3.678 ( 4.395 2.266 -1.722) 5.236 3.801 ( -3.418 0.715 2.207) 4.131 3.893 ( 0.925 2.378 -0.115) 2.554 4.055 ( -1.774 -0.606 -0.603) 1.969 5.768 ( -0.450 -0.231 -0.107) 0.517 7.723 ( -0.927 -0.505 -0.904) 1.390 ======================= Grid point 164 (66/116) ======================= q-point: (-0.10 0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( -2.642 -4.576 0.000) 5.284 1.401 ( -0.140 -0.243 -0.000) 0.280 1.418 ( -0.434 -0.751 0.000) 0.868 1.648 ( -2.540 -4.399 -0.000) 5.079 1.855 ( 0.240 0.416 0.000) 0.480 2.191 ( -1.985 -3.438 -0.000) 3.970 2.251 ( -3.911 -6.775 -0.000) 7.823 2.401 ( 1.902 3.295 -0.000) 3.804 2.474 ( 4.511 7.813 0.000) 9.022 2.619 ( 0.400 0.693 0.000) 0.800 2.821 ( -2.073 -3.590 -0.000) 4.145 2.905 ( -0.606 -1.050 0.000) 1.213 2.919 ( 2.864 4.961 -0.000) 5.728 3.314 ( 1.666 2.886 -0.000) 3.332 3.500 ( -4.421 -7.658 -0.000) 8.843 3.769 ( 2.793 4.838 -0.000) 5.586 3.821 ( 1.123 1.945 0.000) 2.246 3.931 ( 1.054 1.825 0.000) 2.108 4.007 ( -1.491 -2.583 -0.000) 2.982 5.759 ( -0.192 -0.332 -0.000) 0.384 7.706 ( -0.232 -0.402 -0.000) 0.464 ======================= Grid point 172 (67/116) ======================= q-point: (-0.40 -0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 0.000 -0.409 -0.904) 0.993 1.385 ( 0.000 -1.854 -1.647) 2.480 1.473 ( 0.000 -2.891 -4.765) 5.573 1.593 ( 0.000 -1.311 0.223) 1.330 1.675 ( -0.000 3.820 2.833) 4.755 2.110 ( 0.000 -0.604 -0.760) 0.971 2.299 ( 0.000 -8.093 -5.876) 10.001 2.453 ( -0.000 1.768 -0.929) 1.997 2.455 ( -0.000 7.162 6.177) 9.458 2.605 ( -0.000 -0.722 4.843) 4.897 2.750 ( -0.000 3.506 -1.369) 3.763 2.995 ( 0.000 -0.983 -2.513) 2.699 3.063 ( 0.000 -1.570 1.647) 2.276 3.223 ( 0.000 -3.404 -1.025) 3.555 3.441 ( -0.000 1.671 0.426) 1.725 3.601 ( -0.000 2.197 2.355) 3.221 3.751 ( -0.000 0.126 1.469) 1.475 3.986 ( 0.000 -0.004 -0.909) 0.909 4.109 ( -0.000 0.421 0.483) 0.641 5.791 ( 0.000 -0.133 -0.464) 0.482 7.775 ( 0.000 -0.981 -1.560) 1.843 ======================= Grid point 173 (68/116) ======================= q-point: (-0.30 -0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 0.901 -2.593 -3.716) 4.620 1.367 ( 2.710 -3.809 -1.733) 4.986 1.414 ( -0.827 -2.399 -3.640) 4.437 1.613 ( 3.137 -1.195 -1.110) 3.536 1.755 ( 3.320 0.382 4.220) 5.383 2.092 ( 1.045 -1.940 -0.604) 2.285 2.227 ( 2.525 -5.873 -4.957) 8.090 2.444 ( -1.825 3.113 -0.408) 3.631 2.590 ( 1.446 3.157 2.480) 4.267 2.629 ( 2.923 -1.028 6.245) 6.971 2.698 ( -7.413 0.023 0.554) 7.433 2.904 ( -4.459 3.137 -1.863) 5.762 3.045 ( -0.545 -1.907 -0.002) 1.984 3.312 ( 10.465 -3.375 -2.601) 11.299 3.417 ( -4.035 0.115 0.184) 4.041 3.621 ( -1.841 4.656 5.168) 7.195 3.803 ( 3.714 0.231 1.522) 4.021 3.954 ( -2.736 -0.587 -0.756) 2.898 4.110 ( -0.905 0.866 -0.029) 1.253 5.786 ( -0.383 0.137 -0.478) 0.628 7.755 ( -0.624 -0.439 -2.467) 2.582 ======================= Grid point 174 (69/116) ======================= q-point: (-0.20 -0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 2.036 -6.871 -6.432) 9.629 1.381 ( -0.436 0.181 0.777) 0.909 1.393 ( 3.459 -2.901 -2.631) 5.226 1.654 ( 3.361 -2.222 -1.075) 4.170 1.778 ( 1.381 -5.374 3.066) 6.339 2.132 ( 4.419 -2.286 1.556) 5.213 2.237 ( 5.172 -2.970 -3.223) 6.779 2.438 ( -2.519 2.735 -1.793) 4.128 2.515 ( -2.684 -6.777 -0.136) 7.291 2.575 ( -5.672 2.970 -0.420) 6.416 2.750 ( 3.162 3.260 5.107) 6.834 2.935 ( -0.952 5.534 2.896) 6.318 3.009 ( -1.123 0.852 -1.897) 2.363 3.322 ( -4.107 -1.820 0.143) 4.495 3.436 ( 7.638 -4.749 -1.638) 9.142 3.680 ( 0.849 5.295 3.370) 6.334 3.848 ( -0.443 -1.339 2.222) 2.632 3.906 ( -0.585 1.431 -0.720) 1.705 4.090 ( -2.240 0.704 -0.762) 2.468 5.778 ( -0.659 0.239 -0.149) 0.717 7.729 ( -0.852 -0.097 -2.504) 2.647 ======================= Grid point 183 (70/116) ======================= q-point: (-0.30 -0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 0.000 -7.090 -9.030) 11.481 1.259 ( 0.000 -8.337 -1.557) 8.481 1.412 ( -0.000 1.862 -1.039) 2.132 1.586 ( -0.000 0.607 -0.549) 0.818 1.725 ( 0.000 -4.028 4.217) 5.832 2.027 ( 0.000 -6.468 -2.147) 6.815 2.141 ( 0.000 -2.012 -4.575) 4.998 2.489 ( 0.000 -3.612 0.622) 3.665 2.565 ( 0.000 -3.567 3.234) 4.815 2.656 ( -0.000 8.058 6.009) 10.052 2.811 ( -0.000 4.168 4.863) 6.405 2.974 ( 0.000 1.945 -5.548) 5.880 3.019 ( 0.000 -3.997 -0.318) 4.010 3.157 ( 0.000 0.172 -3.268) 3.272 3.465 ( -0.000 0.179 0.739) 0.761 3.717 ( -0.000 4.573 5.852) 7.427 3.757 ( -0.000 -0.937 2.382) 2.560 3.964 ( 0.000 -1.369 -1.528) 2.052 4.129 ( -0.000 1.308 -0.204) 1.324 5.792 ( -0.000 0.575 -0.509) 0.768 7.747 ( 0.000 0.103 -3.557) 3.559 ======================= Grid point 184 (71/116) ======================= q-point: (-0.20 -0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 1.535 -9.456 -9.143) 13.243 1.222 ( 6.078 -9.306 -1.466) 11.211 1.422 ( -1.646 2.806 -0.801) 3.351 1.610 ( 1.570 0.728 0.924) 1.962 1.688 ( 1.777 -8.674 1.620) 9.001 1.979 ( 4.873 -9.076 -2.364) 10.569 2.146 ( 1.933 -0.225 -1.404) 2.400 2.399 ( 1.155 -12.144 1.894) 12.345 2.562 ( -3.240 5.784 0.806) 6.679 2.757 ( -7.888 5.197 0.137) 9.447 2.779 ( 0.241 5.191 5.466) 7.542 2.964 ( -0.458 -5.350 -0.141) 5.371 3.021 ( 2.911 7.554 -0.682) 8.124 3.257 ( 8.042 0.540 -2.874) 8.557 3.404 ( -6.010 -1.288 0.350) 6.156 3.743 ( -0.758 2.509 5.184) 5.808 3.817 ( 3.115 -0.208 2.095) 3.760 3.923 ( -1.581 -1.848 -1.244) 2.732 4.131 ( -1.291 1.469 -0.756) 2.097 5.793 ( -0.500 0.860 -0.188) 1.012 7.732 ( -0.524 0.456 -3.801) 3.864 ======================= Grid point 194 (72/116) ======================= q-point: (-0.20 -0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 0.000 -11.166 -9.623) 14.741 1.043 ( 0.000 -12.685 0.326) 12.689 1.471 ( -0.000 3.680 -1.091) 3.838 1.566 ( 0.000 -10.850 -1.271) 10.924 1.602 ( -0.000 -1.203 2.529) 2.800 1.806 ( 0.000 -13.682 -4.396) 14.371 2.149 ( -0.000 2.165 0.938) 2.359 2.252 ( 0.000 -13.354 3.237) 13.740 2.664 ( -0.000 7.343 0.727) 7.379 2.859 ( -0.000 7.867 5.153) 9.404 2.872 ( 0.000 -8.620 3.771) 9.409 2.961 ( -0.000 5.036 0.487) 5.060 3.000 ( -0.000 5.309 -6.800) 8.627 3.210 ( -0.000 6.326 -0.576) 6.352 3.464 ( 0.000 -0.397 -0.694) 0.799 3.746 ( 0.000 -2.190 2.797) 3.552 3.814 ( -0.000 0.320 5.194) 5.203 3.908 ( 0.000 -2.864 -2.098) 3.551 4.155 ( -0.000 1.672 -0.980) 1.938 5.809 ( -0.000 1.327 -0.110) 1.332 7.729 ( 0.000 0.882 -4.401) 4.488 ======================= Grid point 229 (73/116) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.290 ( -0.000 -0.000 13.370) 13.370 0.290 ( -0.000 -0.000 13.370) 13.370 0.817 ( -0.000 -0.000 35.692) 35.692 1.035 ( 0.000 0.000 -5.877) 5.877 1.035 ( 0.000 0.000 -5.877) 5.877 2.147 ( 0.000 0.000 -0.847) 0.847 2.224 ( -0.000 0.000 1.018) 1.018 2.224 ( -0.000 -0.000 1.018) 1.018 2.246 ( -0.000 -0.000 0.101) 0.101 3.162 ( 0.000 0.000 -2.202) 2.202 3.162 ( 0.000 0.000 -2.202) 2.202 3.201 ( -0.000 -0.000 1.071) 1.071 3.408 ( -0.000 -0.000 2.681) 2.681 3.408 ( -0.000 -0.000 2.681) 2.681 3.561 ( 0.000 0.000 0.160) 0.160 3.561 ( -0.000 -0.000 0.160) 0.160 3.599 ( 0.000 0.000 -14.799) 14.799 3.692 ( 0.000 0.000 -0.069) 0.069 3.692 ( -0.000 -0.000 -0.069) 0.069 5.957 ( -0.000 -0.000 5.387) 5.387 8.137 ( 0.000 0.000 -0.813) 0.813 ======================= Grid point 230 (74/116) ======================= q-point: ( 0.30 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 13.524 7.808 9.815) 18.445 0.636 ( 18.278 10.553 7.455) 22.383 1.026 ( 3.495 2.018 -7.857) 8.833 1.032 ( 8.594 4.962 26.913) 28.684 1.209 ( 12.989 7.499 -2.917) 15.279 1.941 ( -10.749 -6.206 1.271) 12.477 2.124 ( -5.093 -2.940 2.669) 6.458 2.244 ( 0.801 0.462 1.286) 1.584 2.426 ( 8.645 4.991 -1.746) 10.133 3.019 ( -6.302 -3.639 -0.949) 7.339 3.074 ( -5.749 -3.319 -2.486) 7.089 3.324 ( -5.184 -2.993 -1.446) 6.158 3.336 ( -5.747 -3.318 2.955) 7.264 3.345 ( -2.550 -1.472 0.220) 2.953 3.375 ( 3.280 1.894 -4.074) 5.563 3.634 ( 4.284 2.474 -0.718) 4.999 3.699 ( 1.795 1.036 -2.362) 3.143 3.725 ( 2.822 1.629 0.585) 3.310 3.879 ( 10.602 6.121 -9.816) 15.692 5.927 ( -3.399 -1.962 4.803) 6.202 8.015 ( -7.294 -4.211 6.312) 10.526 ======================= Grid point 231 (75/116) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 13.068 7.545 7.767) 16.972 0.984 ( 8.466 4.888 13.089) 16.337 1.130 ( 7.694 4.442 -8.188) 12.082 1.398 ( 14.587 8.422 8.359) 18.804 1.524 ( 11.507 6.643 1.431) 13.363 1.729 ( -5.922 -3.419 3.404) 7.638 2.062 ( 0.192 0.111 -0.901) 0.928 2.273 ( 1.260 0.727 1.552) 2.127 2.591 ( 6.042 3.489 -4.543) 8.326 2.869 ( -6.150 -3.550 1.363) 7.231 2.898 ( -8.113 -4.684 -3.158) 9.886 3.176 ( -4.953 -2.860 -3.305) 6.606 3.204 ( -6.283 -3.627 3.512) 8.060 3.296 ( -1.960 -1.132 -0.224) 2.274 3.406 ( -0.456 -0.263 -2.162) 2.226 3.721 ( 3.477 2.008 -2.628) 4.799 3.755 ( 3.147 1.817 -3.488) 5.037 3.803 ( 3.156 1.822 2.164) 4.238 4.018 ( 4.526 2.613 -5.550) 7.623 5.860 ( -3.292 -1.900 2.833) 4.741 7.899 ( -4.961 -2.864 6.653) 8.779 ======================= Grid point 232 (76/116) ======================= q-point: ( 0.50 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 2.876 1.660 11.913) 12.367 1.190 ( 7.492 4.326 5.171) 10.079 1.326 ( 11.617 6.707 -6.082) 14.729 1.461 ( -4.791 -2.766 0.787) 5.588 1.714 ( 1.853 1.070 3.891) 4.441 1.860 ( 11.030 6.368 3.176) 13.126 2.176 ( 10.232 5.908 -4.189) 12.536 2.312 ( 1.257 0.726 2.658) 3.029 2.621 ( -2.308 -1.332 -3.787) 4.631 2.693 ( -7.864 -4.540 -4.624) 10.190 2.801 ( 0.263 0.152 -0.718) 0.780 3.076 ( -5.863 -3.385 4.042) 7.885 3.091 ( -1.459 -0.842 -0.790) 1.860 3.239 ( -2.343 -1.353 0.693) 2.793 3.399 ( 0.809 0.467 -0.817) 1.241 3.775 ( 2.207 1.274 -3.359) 4.216 3.776 ( -0.117 -0.068 -6.749) 6.750 3.877 ( 2.333 1.347 2.682) 3.802 4.075 ( 1.566 0.904 -0.554) 1.891 5.803 ( -2.166 -1.250 1.649) 2.995 7.822 ( -3.580 -2.067 4.723) 6.276 ======================= Grid point 233 (77/116) ======================= q-point: ( 0.60 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( -1.378 -0.796 7.307) 7.479 1.319 ( 2.740 1.582 2.728) 4.177 1.397 ( -1.004 -0.579 2.196) 2.483 1.581 ( 10.960 6.328 -4.371) 13.390 1.678 ( -3.798 -2.193 0.775) 4.453 2.064 ( 5.013 2.894 0.553) 5.815 2.309 ( -4.545 -2.624 6.302) 8.201 2.406 ( 8.435 4.870 -3.573) 10.374 2.551 ( -0.558 -0.322 -8.096) 8.121 2.560 ( -0.132 -0.076 -0.246) 0.290 2.796 ( -0.482 -0.278 -3.743) 3.784 2.967 ( -4.770 -2.754 4.747) 7.271 3.063 ( -2.060 -1.189 2.444) 3.410 3.253 ( 2.839 1.639 1.527) 3.616 3.420 ( 0.722 0.417 -1.160) 1.429 3.723 ( -0.806 -0.466 -8.908) 8.957 3.801 ( 1.112 0.642 -3.264) 3.508 3.927 ( 1.178 0.680 2.512) 2.856 4.090 ( -0.423 -0.244 2.301) 2.352 5.773 ( -0.868 -0.501 1.433) 1.748 7.765 ( -2.552 -1.473 3.067) 4.254 ======================= Grid point 234 (78/116) ======================= q-point: (-0.30 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( -3.180 -1.836 5.663) 6.750 1.339 ( -1.749 -1.010 1.910) 2.780 1.395 ( -0.152 -0.088 0.621) 0.645 1.597 ( -2.318 -1.338 0.105) 2.679 1.770 ( 5.773 3.333 -5.016) 8.342 2.100 ( -1.472 -0.850 -0.310) 1.728 2.170 ( -6.996 -4.039 5.584) 9.820 2.478 ( 1.582 0.913 -2.703) 3.262 2.599 ( 5.522 3.188 -6.886) 9.384 2.673 ( 6.896 3.981 -0.604) 7.986 2.745 ( -3.377 -1.950 -1.052) 4.038 2.899 ( -2.483 -1.434 5.903) 6.563 3.035 ( -0.817 -0.471 3.677) 3.796 3.250 ( -4.383 -2.531 -2.603) 5.692 3.442 ( 1.813 1.047 0.054) 2.094 3.726 ( 3.789 2.187 -8.751) 9.783 3.805 ( 0.196 0.113 -3.095) 3.103 3.949 ( -0.037 -0.021 2.336) 2.336 4.085 ( -0.502 -0.290 3.745) 3.790 5.771 ( 0.128 0.074 1.308) 1.316 7.727 ( -1.497 -0.864 2.243) 2.832 ======================= Grid point 235 (79/116) ======================= q-point: (-0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( -7.310 -4.221 6.487) 10.645 1.248 ( -6.521 -3.765 0.515) 7.548 1.405 ( 1.401 0.809 0.558) 1.712 1.592 ( 1.498 0.865 -1.447) 2.256 1.755 ( -5.869 -3.389 -0.926) 6.840 2.008 ( -6.493 -3.749 1.089) 7.576 2.110 ( 0.758 0.437 0.954) 1.295 2.508 ( -1.878 -1.084 -2.586) 3.375 2.589 ( -5.108 -2.949 -0.947) 5.974 2.721 ( 6.688 3.861 -5.991) 9.774 2.837 ( 6.211 3.586 -0.309) 7.178 2.905 ( 1.142 0.660 7.075) 7.197 3.025 ( -3.108 -1.794 -0.685) 3.653 3.136 ( -1.245 -0.719 0.029) 1.437 3.466 ( 0.113 0.065 0.394) 0.415 3.787 ( -0.781 -0.451 -3.023) 3.155 3.792 ( 3.585 2.070 -7.880) 8.901 3.943 ( -1.238 -0.715 2.276) 2.687 4.108 ( 1.282 0.740 3.801) 4.080 5.785 ( 0.741 0.428 0.747) 1.136 7.713 ( -0.406 -0.234 2.545) 2.588 ======================= Grid point 240 (80/116) ======================= q-point: ( 0.30 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( -0.000 12.203 7.796) 14.481 0.715 ( -0.000 18.277 10.845) 21.252 1.072 ( -0.000 10.892 -4.391) 11.744 1.110 ( -0.000 8.857 -5.857) 10.618 1.172 ( -0.000 12.049 24.325) 27.145 1.958 ( 0.000 -11.194 1.080) 11.246 2.146 ( 0.000 -5.538 2.781) 6.197 2.216 ( 0.000 -0.875 1.348) 1.607 2.427 ( -0.000 9.630 -2.010) 9.838 3.040 ( 0.000 -5.878 0.031) 5.878 3.091 ( 0.000 -5.760 -2.708) 6.364 3.132 ( 0.000 -10.414 -2.807) 10.786 3.345 ( 0.000 -5.924 3.364) 6.812 3.363 ( -0.000 1.266 -0.771) 1.483 3.464 ( 0.000 -2.211 -3.312) 3.982 3.596 ( -0.000 2.780 -0.685) 2.863 3.708 ( -0.000 3.301 0.148) 3.304 3.760 ( -0.000 4.975 0.388) 4.990 3.835 ( -0.000 13.564 -10.930) 17.420 5.946 ( 0.000 -3.917 4.628) 6.063 8.036 ( 0.000 -7.215 4.639) 8.577 ======================= Grid point 241 (81/116) ======================= q-point: ( 0.40 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 13.346 10.338 6.033) 17.928 0.966 ( 5.731 10.424 10.966) 16.179 1.120 ( -0.490 11.804 -6.677) 13.570 1.353 ( 10.138 12.595 -1.360) 16.225 1.449 ( 6.555 14.240 15.133) 21.789 1.798 ( -5.589 -7.556 2.220) 9.657 2.068 ( -2.411 -3.416 1.515) 4.447 2.251 ( 2.758 -0.142 1.223) 3.020 2.534 ( 3.362 5.794 -4.580) 8.115 2.922 ( -4.481 -8.581 0.117) 9.682 2.937 ( -4.897 -4.297 -1.801) 6.759 3.118 ( 2.966 -8.687 -0.865) 9.220 3.284 ( -3.596 -2.684 -0.180) 4.491 3.326 ( -2.286 -2.220 -0.387) 3.210 3.378 ( -1.872 -1.760 -2.446) 3.547 3.691 ( 4.722 2.804 -1.218) 5.626 3.734 ( -0.390 2.909 -1.347) 3.230 3.809 ( 0.666 4.848 1.229) 5.046 3.961 ( 3.801 6.896 -7.661) 10.986 5.897 ( -2.369 -3.514 3.357) 5.406 7.956 ( -3.201 -5.121 5.498) 8.167 ======================= Grid point 242 (82/116) ======================= q-point: ( 0.50 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 9.939 7.163 7.703) 14.472 1.175 ( 5.297 6.280 8.840) 12.068 1.247 ( 4.046 11.791 -6.771) 14.186 1.503 ( -2.644 -2.234 -0.752) 3.542 1.702 ( 3.873 3.461 7.993) 9.533 1.799 ( 6.408 10.163 2.927) 12.366 2.071 ( 5.173 3.491 -1.212) 6.357 2.307 ( 2.263 1.895 0.895) 3.084 2.594 ( 1.963 0.147 -7.418) 7.674 2.734 ( -7.023 -8.046 0.343) 10.685 2.840 ( -2.549 -0.942 -0.488) 2.761 3.049 ( -0.674 -8.537 2.649) 8.964 3.160 ( -6.790 1.799 -2.809) 7.565 3.302 ( 2.915 -7.207 -2.193) 8.078 3.342 ( -1.597 2.742 0.972) 3.319 3.745 ( -0.294 1.293 -2.427) 2.766 3.764 ( 2.188 1.015 -1.961) 3.109 3.878 ( 1.231 3.537 1.264) 3.952 4.041 ( 2.673 2.335 -3.440) 4.943 5.834 ( -2.358 -2.187 2.051) 3.814 7.874 ( -3.334 -3.393 4.451) 6.515 ======================= Grid point 243 (83/116) ======================= q-point: ( 0.60 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( -0.321 1.664 7.221) 7.417 1.339 ( 0.381 5.503 2.636) 6.114 1.424 ( -0.984 0.183 1.349) 1.680 1.471 ( 9.582 9.570 -2.235) 13.726 1.711 ( -2.271 -2.935 1.688) 4.077 2.016 ( 5.354 6.606 -0.197) 8.505 2.280 ( 9.169 5.789 0.416) 10.851 2.373 ( 1.405 3.599 2.149) 4.421 2.540 ( -5.883 -6.063 -0.796) 8.485 2.568 ( -0.310 -1.298 -5.147) 5.317 2.804 ( -1.010 0.403 -4.250) 4.387 2.949 ( -2.032 -8.100 3.367) 9.005 3.099 ( -1.793 0.191 0.049) 1.804 3.286 ( 1.700 0.054 0.065) 1.702 3.373 ( 1.082 1.849 0.277) 2.161 3.711 ( -2.202 -0.964 -5.115) 5.652 3.794 ( 1.126 1.266 -2.133) 2.724 3.923 ( 0.701 1.284 1.333) 1.979 4.081 ( 1.399 -0.297 0.007) 1.430 5.792 ( -1.360 -0.981 1.485) 2.240 7.805 ( -2.802 -2.318 3.029) 4.733 ======================= Grid point 244 (84/116) ======================= q-point: ( 0.70 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( -3.089 0.658 4.023) 5.115 1.369 ( 0.128 0.722 1.835) 1.977 1.432 ( -3.180 1.476 3.000) 4.614 1.641 ( -2.886 -0.371 0.420) 2.939 1.700 ( 6.529 7.674 -3.464) 10.654 2.101 ( 0.827 0.872 -0.517) 1.308 2.317 ( -9.389 -1.047 5.304) 10.835 2.400 ( 3.763 -1.569 -2.087) 4.580 2.543 ( 4.276 3.277 -4.781) 7.203 2.589 ( 5.419 2.086 0.577) 5.836 2.775 ( -1.713 0.779 -5.017) 5.358 2.860 ( 0.196 -7.386 3.463) 8.160 3.067 ( -1.029 -2.032 1.939) 2.991 3.357 ( 0.583 4.826 0.978) 4.959 3.384 ( -0.944 -0.209 -0.193) 0.986 3.652 ( 0.976 -0.726 -7.510) 7.608 3.814 ( -0.016 2.116 -1.923) 2.859 3.943 ( 0.856 -0.897 1.362) 1.842 4.088 ( 0.365 -1.228 1.750) 2.169 5.776 ( -0.331 -0.275 1.237) 1.310 7.754 ( -1.902 -1.484 2.232) 3.287 ======================= Grid point 245 (85/116) ======================= q-point: (-0.20 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( -5.822 -1.434 5.961) 8.455 1.349 ( -5.059 0.723 1.334) 5.282 1.394 ( -0.152 -0.366 0.284) 0.487 1.603 ( -2.099 1.749 0.686) 2.817 1.799 ( -0.915 2.045 -3.645) 4.278 2.089 ( -2.716 1.006 -0.334) 2.916 2.174 ( -7.082 0.230 4.586) 8.440 2.448 ( 4.480 -1.002 -1.247) 4.757 2.622 ( 1.941 0.122 -3.007) 3.581 2.677 ( -2.084 -5.713 -0.201) 6.084 2.707 ( 4.335 1.432 -3.237) 5.596 2.883 ( 4.705 1.175 1.767) 5.161 3.040 ( -1.002 -2.316 1.452) 2.911 3.292 ( -9.151 6.716 0.819) 11.380 3.416 ( 2.684 -3.464 0.307) 4.393 3.689 ( 5.068 0.496 -7.380) 8.966 3.821 ( -1.191 2.873 -1.843) 3.615 3.944 ( 0.435 -2.085 1.139) 2.415 4.098 ( 1.235 -0.573 2.345) 2.711 5.780 ( 0.403 -0.036 0.758) 0.859 7.727 ( -0.731 -0.786 2.431) 2.658 ======================= Grid point 251 (86/116) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( -0.000 13.905 4.752) 14.694 1.061 ( -0.000 9.342 9.837) 13.566 1.279 ( -0.000 11.441 -6.243) 13.034 1.336 ( -0.000 14.780 -0.515) 14.789 1.623 ( -0.000 13.868 13.367) 19.261 1.777 ( 0.000 -4.696 2.152) 5.166 2.073 ( 0.000 -1.933 0.399) 1.973 2.213 ( -0.000 -0.580 2.728) 2.789 2.541 ( -0.000 3.468 -6.294) 7.186 2.876 ( 0.000 -7.475 1.258) 7.580 2.917 ( 0.000 -8.852 -3.284) 9.442 3.023 ( 0.000 -1.449 -0.124) 1.455 3.245 ( 0.000 -6.143 2.855) 6.774 3.303 ( 0.000 -4.676 -1.509) 4.913 3.431 ( 0.000 0.575 -2.386) 2.454 3.649 ( -0.000 2.823 -0.494) 2.866 3.751 ( 0.000 0.525 -1.502) 1.591 3.862 ( -0.000 4.481 0.091) 4.482 3.983 ( -0.000 7.842 -6.551) 10.219 5.889 ( 0.000 -3.917 2.616) 4.711 7.946 ( 0.000 -5.320 4.482) 6.957 ======================= Grid point 252 (87/116) ======================= q-point: ( 0.50 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 9.288 11.340 4.704) 15.394 1.202 ( 2.813 6.793 7.555) 10.543 1.342 ( -1.233 13.074 -5.252) 14.143 1.498 ( 1.057 0.329 -1.424) 1.804 1.695 ( 2.452 0.460 7.571) 7.971 1.858 ( 1.013 9.318 2.810) 9.785 2.079 ( 0.159 8.166 1.312) 8.273 2.270 ( 4.039 1.380 2.327) 4.861 2.535 ( 0.818 -0.935 -7.444) 7.547 2.766 ( -4.461 -8.029 0.265) 9.189 2.827 ( 0.007 -5.024 -1.639) 5.284 3.020 ( -0.973 -1.423 2.773) 3.265 3.161 ( 0.505 -7.359 -1.132) 7.463 3.295 ( -2.986 -0.022 -1.402) 3.299 3.359 ( -1.659 0.343 -0.468) 1.758 3.717 ( 2.709 -0.115 -0.006) 2.711 3.753 ( 1.220 0.517 -2.156) 2.531 3.900 ( 0.193 3.169 0.570) 3.225 4.034 ( 0.409 4.550 -4.153) 6.174 5.848 ( -1.330 -2.843 1.596) 3.522 7.895 ( -1.765 -4.224 3.355) 5.676 ======================= Grid point 253 (88/116) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 3.208 3.428 6.099) 7.697 1.378 ( 6.678 8.671 3.937) 11.631 1.420 ( -1.923 -3.664 0.189) 4.142 1.467 ( 2.051 12.689 -5.183) 13.859 1.716 ( -1.573 -4.242 3.582) 5.771 2.003 ( 4.883 8.019 -1.554) 9.517 2.240 ( 4.394 8.742 3.656) 10.444 2.371 ( 2.644 4.520 1.449) 5.434 2.513 ( 1.521 -1.812 -5.989) 6.439 2.605 ( -5.640 -4.927 0.888) 7.542 2.770 ( -0.142 -5.247 -2.193) 5.689 2.955 ( -3.490 -3.547 1.789) 5.288 3.126 ( 0.084 -6.730 -0.045) 6.730 3.213 ( -1.516 3.878 -2.560) 4.888 3.404 ( 1.965 2.753 0.568) 3.429 3.737 ( 1.929 -2.492 -0.196) 3.158 3.756 ( -1.491 1.202 -1.580) 2.483 3.934 ( 0.532 0.952 0.472) 1.189 4.059 ( 0.475 1.500 -1.766) 2.365 5.807 ( -1.249 -1.482 0.976) 2.170 7.832 ( -2.216 -3.065 2.096) 4.324 ======================= Grid point 254 (89/116) ======================= q-point: ( 0.70 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( -3.310 1.340 0.980) 3.703 1.363 ( 1.343 -0.823 2.256) 2.751 1.519 ( -2.778 0.938 2.384) 3.779 1.647 ( 5.700 8.240 -0.874) 10.057 1.689 ( 1.493 3.666 -0.070) 3.959 2.105 ( 0.718 3.020 -0.879) 3.226 2.327 ( 1.073 -2.641 -1.081) 3.049 2.478 ( 1.938 3.926 1.435) 4.607 2.495 ( -3.709 1.271 3.772) 5.440 2.534 ( 2.005 1.486 -1.481) 2.902 2.724 ( 2.792 -4.048 -3.664) 6.132 2.863 ( -3.789 -2.436 -0.956) 4.604 3.049 ( -0.794 -4.251 0.344) 4.339 3.276 ( 3.935 0.814 0.393) 4.037 3.471 ( 1.494 4.905 -0.414) 5.144 3.676 ( -5.801 1.065 -2.499) 6.405 3.787 ( 3.898 -1.215 0.178) 4.087 3.931 ( -0.622 -1.070 -0.286) 1.270 4.070 ( 0.573 -0.504 0.295) 0.818 5.784 ( -0.607 -0.633 0.726) 1.139 7.776 ( -1.853 -2.083 1.342) 3.094 ======================= Grid point 255 (90/116) ======================= q-point: (-0.20 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( -3.494 1.091 1.593) 3.992 1.387 ( 0.734 -0.465 2.263) 2.424 1.435 ( -4.224 -1.320 0.040) 4.425 1.702 ( -3.972 3.925 2.185) 5.997 1.806 ( 2.176 3.698 -1.738) 4.630 2.123 ( -0.124 2.981 -1.424) 3.306 2.305 ( -1.707 -0.542 -1.151) 2.129 2.411 ( -3.806 -0.086 5.032) 6.310 2.518 ( 3.077 -4.360 0.662) 5.377 2.622 ( 2.206 0.346 -0.042) 2.233 2.740 ( -1.373 0.865 -6.582) 6.779 2.810 ( 3.430 1.503 -0.046) 3.745 3.018 ( 0.830 -3.555 1.828) 4.083 3.330 ( 2.579 -2.434 0.848) 3.646 3.528 ( -6.837 7.462 1.551) 10.239 3.595 ( 2.119 0.490 -5.584) 5.992 3.847 ( 2.158 1.592 0.228) 2.692 3.898 ( 0.223 -3.504 -0.976) 3.644 4.076 ( 0.846 -1.040 1.199) 1.799 5.776 ( -0.001 -0.392 0.472) 0.613 7.739 ( -0.941 -1.312 1.463) 2.179 ======================= Grid point 262 (91/116) ======================= q-point: ( 0.50 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( -0.000 12.339 4.121) 13.009 1.261 ( -0.000 4.803 4.938) 6.889 1.448 ( -0.000 9.445 -6.929) 11.714 1.487 ( 0.000 -1.567 -0.253) 1.587 1.703 ( -0.000 0.705 8.431) 8.460 1.921 ( -0.000 5.197 -1.558) 5.426 2.227 ( -0.000 16.769 -0.019) 16.769 2.246 ( -0.000 1.415 5.070) 5.264 2.494 ( 0.000 -1.780 -3.756) 4.157 2.701 ( 0.000 -9.837 -3.917) 10.588 2.765 ( 0.000 -6.047 0.594) 6.076 3.043 ( -0.000 2.463 1.764) 3.029 3.141 ( 0.000 -5.493 0.967) 5.578 3.234 ( 0.000 -1.307 0.689) 1.477 3.420 ( 0.000 -0.046 -1.889) 1.889 3.700 ( -0.000 2.177 0.574) 2.251 3.704 ( 0.000 -3.427 -2.205) 4.075 3.934 ( -0.000 2.852 -0.576) 2.910 4.065 ( -0.000 3.595 -2.081) 4.154 5.836 ( 0.000 -2.501 0.738) 2.607 7.877 ( 0.000 -4.060 1.968) 4.512 ======================= Grid point 263 (92/116) ======================= q-point: ( 0.60 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( 3.329 5.182 3.638) 7.154 1.338 ( 4.939 3.170 1.598) 6.082 1.445 ( -2.097 0.284 -0.460) 2.165 1.534 ( 2.208 9.337 -4.991) 10.815 1.708 ( -0.937 -4.535 3.854) 6.025 2.004 ( 2.673 7.368 -0.737) 7.873 2.286 ( 0.302 4.334 4.275) 6.095 2.410 ( 3.149 10.092 -3.896) 11.267 2.477 ( -1.086 1.559 1.790) 2.610 2.585 ( -0.355 -7.915 -3.878) 8.822 2.716 ( 0.678 -5.417 1.928) 5.790 2.996 ( -6.510 -5.203 -0.439) 8.345 3.075 ( 0.220 0.310 1.966) 2.002 3.305 ( 0.573 2.349 -1.281) 2.736 3.374 ( 0.067 1.224 -0.045) 1.226 3.658 ( 1.026 -4.834 -0.006) 4.942 3.766 ( 2.770 1.354 -0.076) 3.084 3.944 ( -0.997 1.346 -0.323) 1.706 4.081 ( -0.793 1.899 -0.926) 2.257 5.810 ( -0.610 -1.542 0.122) 1.663 7.833 ( -1.083 -3.284 0.671) 3.523 ======================= Grid point 264 (93/116) ======================= q-point: ( 0.70 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( 1.860 -2.307 0.625) 3.028 1.381 ( -1.367 1.351 -0.577) 2.007 1.522 ( 2.483 -0.938 1.899) 3.264 1.655 ( 2.783 7.345 -2.143) 8.142 1.690 ( 3.003 4.187 -0.092) 5.153 2.100 ( 2.372 2.016 -0.110) 3.115 2.313 ( -1.714 -1.098 1.453) 2.501 2.484 ( 1.312 1.310 0.131) 1.859 2.514 ( -0.586 5.388 -0.478) 5.441 2.553 ( 4.341 -1.270 -3.637) 5.804 2.679 ( -3.293 -1.107 4.032) 5.323 2.862 ( -1.623 -5.057 -0.744) 5.363 3.048 ( -2.671 -1.844 0.451) 3.277 3.286 ( -2.086 3.958 -1.318) 4.664 3.465 ( 3.384 3.337 0.622) 4.793 3.658 ( 5.082 -5.185 1.020) 7.331 3.791 ( -2.374 2.777 -0.566) 3.697 3.927 ( -0.874 -1.450 0.427) 1.745 4.074 ( -0.887 0.661 -0.513) 1.219 5.788 ( -0.546 -0.760 -0.058) 0.938 7.784 ( -1.344 -2.369 -0.083) 2.725 ======================= Grid point 265 (94/116) ======================= q-point: ( 0.80 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 0.590 1.023 -0.000) 1.181 1.370 ( -0.583 -1.011 -0.000) 1.167 1.470 ( -2.071 -3.588 -0.000) 4.143 1.774 ( 1.603 2.776 -0.000) 3.205 1.795 ( 2.336 4.045 0.000) 4.671 2.149 ( 1.447 2.506 -0.000) 2.894 2.272 ( 0.051 0.089 -0.000) 0.102 2.461 ( -2.316 -4.012 -0.000) 4.632 2.510 ( -1.995 -3.455 -0.000) 3.990 2.640 ( 0.126 0.219 -0.000) 0.253 2.663 ( 3.766 6.523 -0.000) 7.532 2.829 ( 0.151 0.262 0.000) 0.303 2.979 ( -1.836 -3.179 -0.000) 3.671 3.296 ( 0.276 0.478 -0.000) 0.552 3.546 ( 2.278 3.946 -0.000) 4.556 3.715 ( -0.082 -0.142 -0.000) 0.164 3.759 ( 0.442 0.766 -0.000) 0.884 3.892 ( -1.008 -1.746 -0.000) 2.016 4.064 ( -0.266 -0.460 -0.000) 0.532 5.775 ( -0.273 -0.473 -0.000) 0.547 7.743 ( -0.914 -1.583 -0.000) 1.828 ======================= Grid point 274 (95/116) ======================= q-point: ( 0.60 0.60 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 0.000 -2.467 -0.648) 2.551 1.334 ( -0.000 6.635 1.773) 6.868 1.471 ( 0.000 0.895 -1.709) 1.929 1.563 ( -0.000 7.023 -3.186) 7.712 1.676 ( 0.000 -5.544 1.541) 5.754 2.055 ( -0.000 6.167 0.310) 6.175 2.353 ( -0.000 4.980 6.277) 8.013 2.416 ( -0.000 2.945 -3.905) 4.891 2.469 ( 0.000 -10.119 -4.561) 11.099 2.575 ( -0.000 8.779 -1.293) 8.874 2.669 ( -0.000 -2.606 5.814) 6.371 3.041 ( 0.000 -4.121 -1.649) 4.439 3.087 ( -0.000 -0.040 0.896) 0.897 3.256 ( -0.000 1.529 1.422) 2.088 3.412 ( -0.000 0.443 -0.757) 0.877 3.615 ( 0.000 -3.173 0.404) 3.198 3.743 ( -0.000 1.251 1.726) 2.132 3.969 ( -0.000 1.319 -1.197) 1.781 4.102 ( -0.000 0.880 0.145) 0.892 5.801 ( 0.000 -1.084 -0.558) 1.219 7.811 ( 0.000 -2.903 -0.698) 2.985 ======================= Grid point 275 (96/116) ======================= q-point: ( 0.70 0.60 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 1.314 -1.757 -0.982) 2.404 1.390 ( 0.873 0.696 -1.445) 1.826 1.468 ( 1.206 -2.243 -3.282) 4.154 1.642 ( 1.958 -2.008 0.164) 2.809 1.675 ( 4.085 7.486 0.971) 8.583 2.098 ( 0.059 1.549 0.058) 1.552 2.347 ( -1.676 -4.669 0.519) 4.988 2.408 ( 2.486 -1.193 -3.864) 4.747 2.495 ( 2.701 4.474 3.423) 6.247 2.604 ( -1.930 4.773 -1.927) 5.497 2.713 ( 0.916 0.734 6.164) 6.275 2.894 ( -7.434 -3.098 -2.677) 8.487 3.076 ( -1.462 -1.254 0.289) 1.947 3.365 ( 5.829 2.049 -0.445) 6.195 3.386 ( -0.354 -0.021 -0.614) 0.709 3.588 ( -1.128 -1.032 4.051) 4.330 3.796 ( 2.851 0.990 1.330) 3.298 3.955 ( -2.107 0.241 -0.851) 2.285 4.098 ( -1.056 0.366 -0.285) 1.154 5.787 ( -0.277 -0.515 -0.738) 0.942 7.775 ( -0.623 -2.189 -1.507) 2.730 ======================= Grid point 287 (97/116) ======================= q-point: (-0.30 -0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 0.000 -2.162 -3.794) 4.367 1.362 ( 0.000 -2.440 -2.235) 3.309 1.419 ( 0.000 -2.483 -4.085) 4.780 1.596 ( 0.000 -2.345 0.201) 2.354 1.717 ( -0.000 6.095 4.549) 7.605 2.102 ( 0.000 -1.299 -0.582) 1.423 2.234 ( 0.000 -8.653 -6.046) 10.556 2.455 ( -0.000 2.106 1.293) 2.471 2.526 ( -0.000 7.021 6.704) 9.708 2.654 ( -0.000 2.442 3.397) 4.184 2.738 ( -0.000 1.819 -0.301) 1.844 2.956 ( 0.000 -1.942 -4.552) 4.949 3.067 ( 0.000 -1.081 -1.526) 1.870 3.224 ( 0.000 -5.693 1.529) 5.895 3.443 ( -0.000 2.303 -0.028) 2.303 3.645 ( -0.000 3.803 5.839) 6.968 3.774 ( -0.000 0.207 2.554) 2.562 3.971 ( 0.000 -0.017 -1.720) 1.720 4.109 ( 0.000 0.276 -0.839) 0.883 5.784 ( 0.000 -0.054 -0.992) 0.994 7.753 ( 0.000 -1.650 -2.402) 2.914 ======================= Grid point 344 (98/116) ======================= q-point: ( 0.30 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( -0.000 -0.000 13.219) 13.219 0.434 ( -0.000 -0.000 13.219) 13.219 0.956 ( 0.000 0.000 -8.439) 8.439 0.956 ( 0.000 0.000 -8.439) 8.439 1.176 ( -0.000 -0.000 29.586) 29.586 2.143 ( -0.000 -0.000 0.074) 0.074 2.236 ( -0.000 -0.000 1.075) 1.075 2.236 ( -0.000 -0.000 1.075) 1.075 2.247 ( -0.000 -0.000 0.383) 0.383 3.139 ( 0.000 0.000 -1.879) 1.879 3.139 ( 0.000 0.000 -1.879) 1.879 3.203 ( 0.000 0.000 -1.227) 1.227 3.434 ( 0.000 0.000 -14.289) 14.289 3.436 ( -0.000 -0.000 2.330) 2.330 3.436 ( -0.000 -0.000 2.330) 2.330 3.563 ( 0.000 0.000 0.223) 0.223 3.563 ( -0.000 -0.000 0.223) 0.223 3.691 ( 0.000 0.000 -0.117) 0.117 3.691 ( 0.000 -0.000 -0.117) 0.117 6.010 ( -0.000 -0.000 4.212) 4.212 8.129 ( 0.000 0.000 -0.604) 0.604 ======================= Grid point 345 (99/116) ======================= q-point: ( 0.40 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( 11.880 6.859 10.482) 17.264 0.712 ( 17.371 10.029 6.913) 21.216 0.933 ( 3.591 2.073 -9.046) 9.952 1.137 ( 13.115 7.572 -5.542) 16.126 1.338 ( 5.801 3.349 23.305) 24.248 1.955 ( -10.010 -5.779 1.250) 11.626 2.157 ( -5.324 -3.074 3.358) 7.004 2.255 ( 0.816 0.471 0.615) 1.126 2.405 ( 7.561 4.365 -2.026) 8.963 3.009 ( -6.100 -3.522 -0.937) 7.106 3.052 ( -5.964 -3.443 -1.465) 7.041 3.257 ( -3.091 -1.784 -10.317) 10.917 3.325 ( 0.535 0.309 -0.338) 0.704 3.365 ( -5.459 -3.152 2.348) 6.727 3.382 ( -1.960 -1.132 1.882) 2.943 3.623 ( 3.442 1.987 -1.344) 4.195 3.669 ( 3.317 1.915 -2.685) 4.677 3.734 ( 3.488 2.014 1.130) 4.183 3.807 ( 8.633 4.984 -3.870) 10.693 5.974 ( -3.763 -2.173 3.668) 5.687 8.060 ( -4.908 -2.833 2.525) 6.204 ======================= Grid point 346 (100/116) ======================= q-point: ( 0.50 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 12.712 7.339 6.354) 15.995 1.043 ( 7.684 4.437 -6.044) 10.736 1.084 ( 10.891 6.288 5.875) 13.881 1.431 ( 11.026 6.366 -2.086) 12.901 1.612 ( 10.455 6.036 13.362) 18.008 1.763 ( -4.960 -2.864 2.702) 6.333 2.062 ( -2.326 -1.343 0.690) 2.774 2.281 ( 1.422 0.821 -0.115) 1.646 2.538 ( 4.557 2.631 -5.094) 7.324 2.874 ( -8.564 -4.945 -1.267) 9.970 2.881 ( -4.821 -2.784 0.783) 5.622 3.127 ( -3.863 -2.230 -5.534) 7.108 3.238 ( -5.952 -3.437 2.680) 7.377 3.288 ( -2.082 -1.202 -0.878) 2.559 3.390 ( 0.256 0.148 -0.522) 0.600 3.691 ( 3.003 1.734 -2.607) 4.338 3.725 ( 1.829 1.056 -1.963) 2.883 3.826 ( 3.514 2.029 2.044) 4.543 3.967 ( 6.077 3.508 -3.744) 7.953 5.891 ( -3.949 -2.280 2.616) 5.257 7.955 ( -4.879 -2.817 3.753) 6.769 ======================= Grid point 347 (101/116) ======================= q-point: ( 0.60 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 7.570 4.371 -3.227) 9.318 1.258 ( 2.653 1.532 5.984) 6.723 1.304 ( 11.258 6.500 3.742) 13.527 1.471 ( -3.611 -2.085 1.051) 4.300 1.766 ( -1.616 -0.933 5.007) 5.344 1.877 ( 10.186 5.881 0.039) 11.762 2.156 ( 10.347 5.974 1.068) 11.995 2.323 ( 2.410 1.391 -0.788) 2.892 2.568 ( 0.146 0.085 -5.808) 5.811 2.660 ( -9.148 -5.282 -1.139) 10.625 2.792 ( -2.925 -1.689 -1.111) 3.555 3.077 ( 0.663 0.383 -1.593) 1.767 3.115 ( -5.480 -3.164 2.996) 7.001 3.242 ( -1.272 -0.734 -0.040) 1.469 3.396 ( 0.567 0.327 0.235) 0.696 3.716 ( -1.681 -0.971 -3.979) 4.427 3.741 ( 2.099 1.212 -2.903) 3.782 3.903 ( 2.391 1.381 2.164) 3.508 4.064 ( 3.074 1.775 -1.125) 3.724 5.823 ( -2.464 -1.423 1.775) 3.354 7.864 ( -3.976 -2.296 2.950) 5.457 ======================= Grid point 348 (102/116) ======================= q-point: ( 0.70 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( -2.222 -1.283 3.432) 4.285 1.340 ( 3.437 1.984 0.886) 4.066 1.435 ( -0.706 -0.408 4.268) 4.346 1.550 ( 9.366 5.407 -0.993) 10.860 1.682 ( -4.660 -2.690 0.041) 5.381 2.062 ( 4.940 2.852 -0.709) 5.748 2.370 ( -1.387 -0.801 4.050) 4.356 2.390 ( 6.504 3.755 0.560) 7.531 2.471 ( -3.409 -1.968 -5.841) 7.044 2.561 ( 2.109 1.218 0.757) 2.550 2.741 ( -0.173 -0.100 -6.266) 6.269 3.012 ( -4.185 -2.416 3.538) 5.989 3.084 ( -0.823 -0.475 1.321) 1.627 3.262 ( 2.133 1.231 0.188) 2.470 3.411 ( 0.509 0.294 -0.443) 0.736 3.645 ( -1.771 -1.022 -5.128) 5.520 3.768 ( 1.131 0.653 -2.763) 3.056 3.952 ( 1.151 0.665 1.959) 2.368 4.103 ( 0.558 0.322 0.278) 0.702 5.790 ( -0.962 -0.555 1.398) 1.785 7.794 ( -2.803 -1.619 2.249) 3.942 ======================= Grid point 355 (103/116) ======================= q-point: ( 0.40 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( -0.000 8.997 9.500) 13.085 0.818 ( -0.000 17.643 7.766) 19.276 1.005 ( -0.000 13.918 -5.705) 15.041 1.033 ( -0.000 9.810 -8.360) 12.889 1.430 ( -0.000 7.324 20.148) 21.438 1.968 ( 0.000 -10.666 0.673) 10.687 2.177 ( 0.000 -5.740 2.744) 6.362 2.232 ( -0.000 -0.499 1.606) 1.681 2.403 ( -0.000 8.097 -2.198) 8.391 3.044 ( 0.000 -5.991 0.505) 6.012 3.064 ( 0.000 -6.205 -2.075) 6.543 3.089 ( 0.000 -7.578 -4.684) 8.909 3.351 ( -0.000 0.920 -1.429) 1.700 3.375 ( 0.000 -5.647 2.164) 6.047 3.429 ( 0.000 -2.380 -2.490) 3.444 3.592 ( -0.000 2.495 -0.055) 2.495 3.690 ( -0.000 5.813 -3.471) 6.770 3.762 ( -0.000 5.113 -0.157) 5.115 3.767 ( -0.000 9.066 -1.723) 9.229 5.988 ( 0.000 -4.172 2.924) 5.094 8.069 ( 0.000 -4.925 1.776) 5.235 ======================= Grid point 356 (104/116) ======================= q-point: ( 0.50 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 13.285 8.802 6.677) 17.279 1.018 ( 2.524 12.627 -4.160) 13.532 1.083 ( 2.065 12.076 2.987) 12.611 1.318 ( 11.441 13.386 -3.536) 17.960 1.619 ( 4.077 10.709 13.340) 17.586 1.819 ( -4.751 -7.095 1.475) 8.665 2.087 ( -3.223 -4.948 1.658) 6.134 2.262 ( 2.003 0.381 0.782) 2.184 2.485 ( 2.532 3.731 -3.966) 6.005 2.912 ( -3.489 -5.547 -1.260) 6.673 2.934 ( -5.100 -6.574 0.672) 8.348 3.095 ( 2.670 -5.210 -2.980) 6.569 3.286 ( -6.623 -2.781 0.646) 7.212 3.317 ( 0.446 -4.765 -1.315) 4.963 3.363 ( -1.732 -0.710 -0.525) 1.944 3.681 ( 4.034 3.085 -0.449) 5.098 3.716 ( -0.319 3.167 -1.738) 3.627 3.822 ( 1.338 4.593 1.098) 4.909 3.899 ( 4.444 6.487 -3.762) 8.717 5.927 ( -2.542 -4.040 2.086) 5.209 7.998 ( -2.822 -4.635 2.461) 5.958 ======================= Grid point 357 (105/116) ======================= q-point: ( 0.60 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 5.364 12.790 -6.065) 15.138 1.202 ( 10.557 7.623 6.294) 14.463 1.245 ( 3.966 5.114 3.745) 7.477 1.494 ( -0.967 -1.113 -0.748) 1.653 1.795 ( 2.287 0.640 8.008) 8.352 1.811 ( 3.594 7.849 -1.195) 8.715 2.074 ( 5.567 5.229 1.711) 7.827 2.309 ( 1.706 2.524 -0.661) 3.117 2.518 ( 1.763 -0.693 -5.925) 6.220 2.743 ( -7.706 -7.105 1.296) 10.561 2.832 ( -2.531 -2.495 -0.969) 3.684 3.062 ( 0.371 -4.050 -0.530) 4.101 3.140 ( -6.549 -1.041 -0.351) 6.641 3.284 ( 2.600 -6.413 -0.944) 6.984 3.350 ( -0.693 2.090 0.563) 2.273 3.727 ( -1.123 0.824 -0.800) 1.606 3.744 ( 0.920 2.463 -1.703) 3.133 3.892 ( 1.561 2.832 1.158) 3.435 4.011 ( 4.194 2.661 -1.851) 5.300 5.853 ( -2.452 -2.595 1.318) 3.806 7.909 ( -3.341 -3.654 1.994) 5.338 ======================= Grid point 358 (106/116) ======================= q-point: ( 0.70 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( -0.181 2.255 0.531) 2.324 1.349 ( 0.309 6.642 -0.567) 6.673 1.430 ( 2.855 0.938 1.335) 3.288 1.488 ( 6.689 6.650 3.611) 10.100 1.726 ( -3.999 -4.226 0.451) 5.835 2.006 ( 5.646 6.460 -1.042) 8.642 2.299 ( 6.999 4.576 2.055) 8.611 2.381 ( 3.408 5.555 0.157) 6.519 2.516 ( 2.083 -0.897 -4.263) 4.829 2.549 ( -7.603 -4.840 2.362) 9.317 2.754 ( -2.895 -0.692 -4.537) 5.426 2.981 ( -1.788 -8.478 2.262) 8.955 3.093 ( -0.210 0.443 -1.198) 1.295 3.291 ( 2.826 -0.231 1.013) 3.011 3.375 ( 0.420 2.240 -0.009) 2.279 3.670 ( -4.146 -1.052 -2.365) 4.887 3.774 ( 0.445 2.431 -1.419) 2.850 3.936 ( 1.276 0.416 1.098) 1.734 4.078 ( 2.265 0.108 -0.248) 2.281 5.806 ( -1.292 -1.224 0.953) 2.019 7.829 ( -2.756 -2.616 1.394) 4.048 ======================= Grid point 367 (107/116) ======================= q-point: ( 0.50 0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( -0.000 12.410 6.516) 14.017 1.124 ( -0.000 10.761 2.322) 11.008 1.200 ( -0.000 11.949 -8.076) 14.423 1.350 ( -0.000 15.776 3.054) 16.069 1.737 ( -0.000 6.967 6.176) 9.310 1.794 ( 0.000 -1.103 0.722) 1.319 2.076 ( 0.000 -3.539 0.029) 3.539 2.244 ( -0.000 0.343 2.802) 2.823 2.488 ( -0.000 2.040 -2.781) 3.449 2.887 ( 0.000 -9.427 -2.210) 9.683 2.887 ( 0.000 -6.050 0.524) 6.073 3.029 ( 0.000 -1.095 1.681) 2.007 3.264 ( 0.000 -6.255 0.693) 6.294 3.290 ( 0.000 -3.889 -0.914) 3.995 3.407 ( 0.000 0.717 -1.878) 2.010 3.651 ( -0.000 2.893 0.821) 3.007 3.730 ( 0.000 0.479 -2.022) 2.078 3.858 ( -0.000 4.425 -0.751) 4.489 3.938 ( -0.000 8.110 -1.758) 8.298 5.910 ( 0.000 -4.473 1.082) 4.602 7.979 ( 0.000 -5.187 1.552) 5.414 ======================= Grid point 368 (108/116) ======================= q-point: ( 0.60 0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 9.478 10.842 5.636) 15.464 1.248 ( 2.632 8.809 0.783) 9.227 1.281 ( -0.446 10.828 -5.445) 12.128 1.490 ( 0.276 0.149 -0.098) 0.328 1.771 ( 3.545 2.721 5.769) 7.298 1.858 ( -0.782 3.648 -3.089) 4.844 2.090 ( 1.495 9.636 -0.172) 9.753 2.294 ( 2.765 2.111 1.898) 3.963 2.485 ( -0.454 -0.397 -0.839) 1.033 2.760 ( -2.689 -9.723 -1.369) 10.180 2.822 ( -1.082 -4.184 0.636) 4.368 3.045 ( -0.467 -0.234 2.030) 2.096 3.148 ( -0.259 -7.265 -1.211) 7.370 3.283 ( -5.735 -0.269 -0.627) 5.775 3.355 ( 0.908 0.418 -0.378) 1.069 3.722 ( 1.741 -0.566 0.720) 1.967 3.735 ( 2.083 1.226 -0.787) 2.542 3.901 ( 0.914 2.896 -0.399) 3.063 4.005 ( 0.267 5.251 -0.981) 5.349 5.859 ( -1.252 -3.298 0.285) 3.539 7.916 ( -1.675 -4.557 0.654) 4.899 ======================= Grid point 369 (109/116) ======================= q-point: ( 0.70 0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 1.508 2.611 0.000) 3.015 1.403 ( 2.752 4.766 0.000) 5.503 1.424 ( 5.818 10.077 0.000) 11.636 1.426 ( 1.607 2.783 -0.000) 3.213 1.740 ( -3.221 -5.579 -0.000) 6.442 1.991 ( 4.992 8.647 -0.000) 9.985 2.265 ( 4.641 8.039 -0.000) 9.283 2.382 ( 2.907 5.034 -0.000) 5.813 2.471 ( -0.098 -0.169 -0.000) 0.195 2.613 ( -3.471 -6.012 -0.000) 6.942 2.756 ( -2.370 -4.105 -0.000) 4.741 2.966 ( -3.028 -5.245 -0.000) 6.057 3.127 ( -2.816 -4.877 0.000) 5.632 3.197 ( 1.731 2.999 -0.000) 3.463 3.407 ( 1.638 2.838 -0.000) 3.277 3.736 ( -0.522 -0.905 -0.000) 1.045 3.748 ( 0.129 0.223 0.000) 0.257 3.936 ( 0.483 0.836 -0.000) 0.965 4.049 ( 1.016 1.760 -0.000) 2.033 5.813 ( -1.027 -1.780 -0.000) 2.055 7.843 ( -1.997 -3.459 -0.000) 3.994 ======================= Grid point 379 (110/116) ======================= q-point: ( 0.60 0.60 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( -0.000 11.363 5.219) 12.505 1.288 ( -0.000 3.688 0.087) 3.689 1.370 ( -0.000 10.271 -7.123) 12.499 1.481 ( 0.000 -2.426 -0.786) 2.551 1.780 ( -0.000 -1.137 4.101) 4.256 1.888 ( -0.000 7.110 -3.219) 7.804 2.195 ( -0.000 13.775 -4.943) 14.635 2.296 ( -0.000 2.578 3.908) 4.681 2.505 ( -0.000 0.754 4.824) 4.882 2.667 ( 0.000 -10.606 -2.133) 10.819 2.777 ( 0.000 -5.812 1.446) 5.989 3.060 ( -0.000 2.437 1.534) 2.879 3.139 ( 0.000 -5.895 -1.318) 6.041 3.240 ( 0.000 -0.888 0.346) 0.953 3.403 ( 0.000 0.272 -1.122) 1.155 3.692 ( 0.000 -3.123 0.362) 3.144 3.714 ( -0.000 2.298 1.961) 3.021 3.923 ( -0.000 2.811 -1.447) 3.162 4.056 ( -0.000 4.078 0.192) 4.082 5.837 ( 0.000 -2.841 -0.634) 2.911 7.884 ( 0.000 -4.500 -0.618) 4.542 ======================= Grid point 462 (111/116) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( -0.000 -0.000 12.365) 12.365 0.575 ( -0.000 -0.000 12.365) 12.365 0.854 ( 0.000 0.000 -10.063) 10.063 0.854 ( 0.000 0.000 -10.063) 10.063 1.438 ( -0.000 -0.000 17.644) 17.644 2.142 ( 0.000 0.000 -0.375) 0.375 2.246 ( -0.000 -0.000 0.690) 0.690 2.246 ( -0.000 -0.000 0.690) 0.690 2.259 ( -0.000 -0.000 1.748) 1.748 3.123 ( 0.000 0.000 -1.062) 1.062 3.123 ( 0.000 0.000 -1.062) 1.062 3.160 ( 0.000 0.000 -6.334) 6.334 3.324 ( 0.000 0.000 -5.081) 5.081 3.456 ( -0.000 -0.000 1.323) 1.323 3.456 ( -0.000 -0.000 1.323) 1.323 3.566 ( 0.000 -0.000 0.177) 0.177 3.566 ( -0.000 -0.000 0.177) 0.177 3.690 ( 0.000 -0.000 -0.100) 0.100 3.690 ( -0.000 0.000 -0.100) 0.100 6.045 ( -0.000 -0.000 2.073) 2.073 8.125 ( 0.000 0.000 -0.265) 0.265 ======================= Grid point 463 (112/116) ======================= q-point: ( 0.50 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 8.324 4.806 1.250) 9.693 0.787 ( 14.545 8.397 6.934) 18.170 0.853 ( 6.495 3.750 -0.608) 7.525 1.063 ( 15.224 8.790 -7.509) 19.116 1.538 ( 4.265 2.462 11.927) 12.904 1.966 ( -9.329 -5.386 0.779) 10.801 2.190 ( -5.431 -3.135 2.351) 6.697 2.256 ( 0.536 0.309 -0.330) 0.701 2.386 ( 6.488 3.746 -1.128) 7.576 3.003 ( -6.008 -3.469 0.213) 6.941 3.043 ( -5.921 -3.419 -0.217) 6.841 3.148 ( -1.474 -0.851 -8.765) 8.929 3.327 ( 0.423 0.244 0.517) 0.712 3.385 ( -5.179 -2.990 1.217) 6.102 3.399 ( -2.962 -1.710 1.271) 3.648 3.607 ( 2.708 1.564 -1.336) 3.401 3.650 ( 4.403 2.542 -0.566) 5.115 3.747 ( 4.035 2.329 1.096) 4.786 3.780 ( 6.707 3.872 -1.626) 7.914 6.003 ( -3.710 -2.142 1.536) 4.551 8.077 ( -3.665 -2.116 0.814) 4.310 ======================= Grid point 464 (113/116) ======================= q-point: ( 0.60 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 9.670 5.583 -7.736) 13.584 1.108 ( 10.846 6.262 8.780) 15.294 1.124 ( 10.944 6.318 1.865) 12.774 1.392 ( 12.513 7.225 -4.276) 15.069 1.737 ( 8.107 4.681 6.989) 11.683 1.785 ( -4.178 -2.412 1.602) 5.083 2.072 ( -3.579 -2.066 0.824) 4.214 2.270 ( 1.042 0.601 -1.795) 2.160 2.490 ( 2.775 1.602 -2.995) 4.386 2.871 ( -8.535 -4.928 0.651) 9.877 2.887 ( -4.306 -2.486 0.341) 4.984 3.066 ( -2.101 -1.213 -5.007) 5.564 3.261 ( -5.655 -3.265 1.285) 6.655 3.284 ( -2.625 -1.515 0.133) 3.033 3.392 ( 0.479 0.277 0.782) 0.958 3.666 ( 2.696 1.557 -1.962) 3.680 3.716 ( 0.944 0.545 0.307) 1.133 3.846 ( 3.714 2.144 1.505) 4.544 3.938 ( 6.634 3.830 -1.465) 7.799 5.911 ( -4.062 -2.345 0.970) 4.790 7.981 ( -4.576 -2.642 1.073) 5.392 ======================= Grid point 474 (114/116) ======================= q-point: ( 0.50 0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( -0.000 6.815 9.886) 12.007 0.850 ( -0.000 14.091 -3.126) 14.433 0.933 ( -0.000 10.622 -9.656) 14.355 0.990 ( -0.000 18.822 4.342) 19.317 1.575 ( -0.000 5.445 5.491) 7.733 1.971 ( 0.000 -10.401 -0.143) 10.402 2.199 ( 0.000 -6.175 0.908) 6.241 2.248 ( -0.000 0.071 1.197) 1.199 2.385 ( -0.000 7.094 -0.923) 7.153 3.023 ( 0.000 -7.717 -3.545) 8.492 3.047 ( 0.000 -6.579 -1.033) 6.660 3.080 ( 0.000 -2.233 3.560) 4.202 3.336 ( -0.000 1.013 -1.170) 1.548 3.390 ( 0.000 -5.716 0.417) 5.731 3.411 ( 0.000 -3.416 -1.132) 3.598 3.596 ( -0.000 2.615 0.765) 2.725 3.658 ( -0.000 5.935 -1.972) 6.254 3.757 ( -0.000 5.015 -0.703) 5.064 3.767 ( -0.000 7.118 0.880) 7.172 6.007 ( 0.000 -4.196 0.695) 4.253 8.080 ( 0.000 -3.998 0.350) 4.014 ======================= Grid point 475 (115/116) ======================= q-point: ( 0.60 0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 6.486 11.234 0.000) 12.972 0.965 ( 6.402 11.089 -0.000) 12.805 1.110 ( 5.648 9.783 -0.000) 11.296 1.295 ( 9.385 16.256 -0.000) 18.771 1.698 ( 5.066 8.775 -0.000) 10.133 1.827 ( -4.132 -7.157 -0.000) 8.264 2.097 ( -3.330 -5.768 -0.000) 6.661 2.266 ( 0.685 1.186 -0.000) 1.369 2.460 ( 1.710 2.962 -0.000) 3.421 2.905 ( -2.837 -4.913 -0.000) 5.673 2.939 ( -4.416 -7.648 -0.000) 8.831 3.074 ( -0.813 -1.409 -0.000) 1.627 3.295 ( -3.554 -6.156 -0.000) 7.108 3.304 ( -1.615 -2.797 0.000) 3.229 3.361 ( -0.683 -1.183 -0.000) 1.366 3.680 ( 2.356 4.080 -0.000) 4.712 3.704 ( 1.401 2.427 -0.000) 2.802 3.829 ( 2.266 3.925 -0.000) 4.532 3.878 ( 3.786 6.558 -0.000) 7.572 5.939 ( -2.440 -4.226 -0.000) 4.880 8.011 ( -2.570 -4.452 -0.000) 5.141 ======================= Grid point 586 (116/116) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 2.72e-04 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 0.000 0.000 -0.000) 0.000 0.673 ( 0.000 0.000 -0.000) 0.000 0.768 ( -0.000 -0.000 0.000) 0.000 0.768 ( -0.000 -0.000 0.000) 0.000 1.538 ( -0.000 -0.000 0.000) 0.000 2.138 ( -0.000 -0.000 0.000) 0.000 2.249 ( -0.000 -0.000 0.000) 0.000 2.249 ( -0.000 -0.000 0.000) 0.000 2.272 ( -0.000 -0.000 0.000) 0.000 3.115 ( 0.000 0.000 -0.000) 0.000 3.117 ( -0.000 -0.000 0.000) 0.000 3.117 ( -0.000 -0.000 0.000) 0.000 3.302 ( -0.000 -0.000 0.000) 0.000 3.463 ( 0.000 0.000 0.000) 0.000 3.463 ( -0.000 -0.000 0.000) 0.000 3.567 ( -0.000 -0.000 0.000) 0.000 3.567 ( -0.000 -0.000 0.000) 0.000 3.689 ( -0.000 -0.000 0.000) 0.000 3.689 ( -0.000 -0.000 0.000) 0.000 6.056 ( -0.000 -0.000 0.000) 0.000 8.123 ( -0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/21000 10.0 139.497 139.497 114.261 0.000 -0.000 -0.000 3/21000 20.0 33.347 33.347 26.852 0.000 -0.000 -0.000 3/21000 30.0 14.016 14.016 11.444 0.000 -0.000 -0.000 3/21000 40.0 8.359 8.359 6.793 0.000 -0.000 -0.000 3/21000 50.0 5.929 5.929 4.784 0.000 -0.000 -0.000 3/21000 60.0 4.613 4.613 3.701 0.000 -0.000 -0.000 3/21000 70.0 3.791 3.791 3.030 0.000 -0.000 -0.000 3/21000 80.0 3.228 3.228 2.574 0.000 -0.000 -0.000 3/21000 90.0 2.817 2.817 2.243 0.000 -0.000 -0.000 3/21000 100.0 2.502 2.502 1.991 0.000 -0.000 -0.000 3/21000 110.0 2.253 2.253 1.792 0.000 -0.000 -0.000 3/21000 120.0 2.051 2.051 1.632 0.000 -0.000 -0.000 3/21000 130.0 1.883 1.883 1.499 0.000 -0.000 -0.000 3/21000 140.0 1.741 1.741 1.386 0.000 -0.000 -0.000 3/21000 150.0 1.620 1.620 1.291 0.000 -0.000 -0.000 3/21000 160.0 1.515 1.515 1.208 0.000 -0.000 -0.000 3/21000 170.0 1.423 1.423 1.135 0.000 -0.000 -0.000 3/21000 180.0 1.342 1.342 1.071 0.000 -0.000 -0.000 3/21000 190.0 1.269 1.269 1.014 0.000 -0.000 -0.000 3/21000 200.0 1.204 1.204 0.963 0.000 -0.000 -0.000 3/21000 210.0 1.146 1.146 0.916 0.000 -0.000 -0.000 3/21000 220.0 1.093 1.093 0.875 0.000 -0.000 -0.000 3/21000 230.0 1.045 1.045 0.837 0.000 -0.000 -0.000 3/21000 240.0 1.001 1.001 0.802 0.000 -0.000 -0.000 3/21000 250.0 0.960 0.960 0.770 0.000 -0.000 -0.000 3/21000 260.0 0.923 0.923 0.740 0.000 -0.000 -0.000 3/21000 270.0 0.889 0.889 0.713 0.000 -0.000 -0.000 3/21000 280.0 0.857 0.857 0.688 0.000 -0.000 -0.000 3/21000 290.0 0.827 0.827 0.664 0.000 -0.000 -0.000 3/21000 300.0 0.799 0.799 0.642 0.000 -0.000 -0.000 3/21000 310.0 0.773 0.773 0.622 0.000 -0.000 -0.000 3/21000 320.0 0.749 0.749 0.603 0.000 -0.000 -0.000 3/21000 330.0 0.726 0.726 0.585 0.000 -0.000 -0.000 3/21000 340.0 0.705 0.705 0.568 0.000 -0.000 -0.000 3/21000 350.0 0.684 0.684 0.552 0.000 -0.000 -0.000 3/21000 360.0 0.665 0.665 0.537 0.000 -0.000 -0.000 3/21000 370.0 0.647 0.647 0.522 0.000 -0.000 -0.000 3/21000 380.0 0.630 0.630 0.509 0.000 -0.000 -0.000 3/21000 390.0 0.614 0.614 0.496 0.000 -0.000 -0.000 3/21000 400.0 0.599 0.599 0.484 0.000 -0.000 -0.000 3/21000 410.0 0.584 0.584 0.472 0.000 -0.000 -0.000 3/21000 420.0 0.570 0.570 0.461 0.000 -0.000 -0.000 3/21000 430.0 0.557 0.557 0.450 0.000 -0.000 -0.000 3/21000 440.0 0.544 0.544 0.440 0.000 -0.000 -0.000 3/21000 450.0 0.532 0.532 0.431 0.000 -0.000 -0.000 3/21000 460.0 0.521 0.521 0.422 0.000 -0.000 -0.000 3/21000 470.0 0.510 0.510 0.413 0.000 -0.000 -0.000 3/21000 480.0 0.499 0.499 0.404 0.000 -0.000 -0.000 3/21000 490.0 0.489 0.489 0.396 0.000 -0.000 -0.000 3/21000 500.0 0.479 0.479 0.388 0.000 -0.000 -0.000 3/21000 510.0 0.470 0.470 0.381 0.000 -0.000 -0.000 3/21000 520.0 0.461 0.461 0.374 0.000 -0.000 -0.000 3/21000 530.0 0.452 0.452 0.367 0.000 -0.000 -0.000 3/21000 540.0 0.444 0.444 0.360 0.000 -0.000 -0.000 3/21000 550.0 0.436 0.436 0.354 0.000 -0.000 -0.000 3/21000 560.0 0.428 0.428 0.347 0.000 -0.000 -0.000 3/21000 570.0 0.420 0.420 0.341 0.000 -0.000 -0.000 3/21000 580.0 0.413 0.413 0.336 0.000 -0.000 -0.000 3/21000 590.0 0.406 0.406 0.330 0.000 -0.000 -0.000 3/21000 600.0 0.399 0.399 0.325 0.000 -0.000 -0.000 3/21000 610.0 0.393 0.393 0.319 0.000 -0.000 -0.000 3/21000 620.0 0.386 0.386 0.314 0.000 -0.000 -0.000 3/21000 630.0 0.380 0.380 0.310 0.000 -0.000 -0.000 3/21000 640.0 0.374 0.374 0.305 0.000 -0.000 -0.000 3/21000 650.0 0.369 0.369 0.300 0.000 -0.000 -0.000 3/21000 660.0 0.363 0.363 0.296 0.000 -0.000 -0.000 3/21000 670.0 0.358 0.358 0.291 0.000 -0.000 -0.000 3/21000 680.0 0.352 0.352 0.287 0.000 -0.000 -0.000 3/21000 690.0 0.347 0.347 0.283 0.000 -0.000 -0.000 3/21000 700.0 0.342 0.342 0.279 0.000 -0.000 -0.000 3/21000 710.0 0.338 0.338 0.275 0.000 -0.000 -0.000 3/21000 720.0 0.333 0.333 0.272 0.000 -0.000 -0.000 3/21000 730.0 0.328 0.328 0.268 0.000 -0.000 -0.000 3/21000 740.0 0.324 0.324 0.264 0.000 -0.000 -0.000 3/21000 750.0 0.320 0.320 0.261 0.000 -0.000 -0.000 3/21000 760.0 0.315 0.315 0.257 0.000 -0.000 -0.000 3/21000 770.0 0.311 0.311 0.254 0.000 -0.000 -0.000 3/21000 780.0 0.307 0.307 0.251 0.000 -0.000 -0.000 3/21000 790.0 0.303 0.303 0.248 0.000 -0.000 -0.000 3/21000 800.0 0.300 0.300 0.245 0.000 -0.000 -0.000 3/21000 810.0 0.296 0.296 0.242 0.000 -0.000 -0.000 3/21000 820.0 0.292 0.292 0.239 0.000 -0.000 -0.000 3/21000 830.0 0.289 0.289 0.236 0.000 -0.000 -0.000 3/21000 840.0 0.285 0.285 0.233 0.000 -0.000 -0.000 3/21000 850.0 0.282 0.282 0.231 0.000 -0.000 -0.000 3/21000 860.0 0.279 0.279 0.228 0.000 -0.000 -0.000 3/21000 870.0 0.276 0.276 0.225 0.000 -0.000 -0.000 3/21000 880.0 0.272 0.272 0.223 0.000 -0.000 -0.000 3/21000 890.0 0.269 0.269 0.220 0.000 -0.000 -0.000 3/21000 900.0 0.266 0.266 0.218 0.000 -0.000 -0.000 3/21000 910.0 0.263 0.263 0.216 0.000 -0.000 -0.000 3/21000 920.0 0.261 0.261 0.213 0.000 -0.000 -0.000 3/21000 930.0 0.258 0.258 0.211 0.000 -0.000 -0.000 3/21000 940.0 0.255 0.255 0.209 0.000 -0.000 -0.000 3/21000 950.0 0.252 0.252 0.207 0.000 -0.000 -0.000 3/21000 960.0 0.250 0.250 0.205 0.000 -0.000 -0.000 3/21000 970.0 0.247 0.247 0.203 0.000 -0.000 -0.000 3/21000 980.0 0.245 0.245 0.201 0.000 -0.000 -0.000 3/21000 990.0 0.242 0.242 0.199 0.000 -0.000 -0.000 3/21000 1000.0 0.240 0.240 0.197 0.000 -0.000 -0.000 3/21000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:16:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|