----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:11:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.479503410000000 6.622179325000001 3.171573960000000 b 3.479503410000000 -6.622179325000001 3.171573960000000 c 3.479503410000000 6.622179325000001 -3.171573960000000 Atomic positions (fractional): *1 Si 0.25000000000000 0.75000000000000 0.50000000000000 28.085 2 Si 0.75000000000000 0.25000000000000 0.50000000000000 28.085 *3 K 0.85690561913176 0.16269386168915 0.01959948082091 39.098 4 K 0.35690561913176 0.33730613831085 0.69421175744261 39.098 5 K 0.64309438086824 0.66269386168915 0.30578824255739 39.098 6 K 0.14309438086824 0.83730613831085 0.98040051917909 39.098 *7 As 0.60213972295030 0.16527778268234 0.76741750563264 74.922 8 As 0.10213972295030 0.33472221731766 0.43686194026796 74.922 9 As 0.89786027704970 0.66527778268234 0.56313805973204 74.922 10 As 0.39786027704970 0.83472221731766 0.23258249436736 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.959006819999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.244358650000002 0.000000000000000 c 0.000000000000000 0.000000000000000 6.343147920000001 Atomic positions (fractional): *1 Si 0.50000000000000 0.00000000000000 0.25000000000000 28.085 > 1 2 Si 0.50000000000000 0.00000000000000 0.75000000000000 28.085 > 2 3 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 1 4 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 2 *5 K 0.66269386168915 0.35690561913176 0.50000000000000 39.098 > 3 6 K 0.33730613831085 0.35690561913176 0.00000000000000 39.098 > 4 7 K 0.16269386168915 0.14309438086824 0.50000000000000 39.098 > 5 8 K 0.83730613831085 0.14309438086824 0.00000000000000 39.098 > 6 9 K 0.16269386168915 0.85690561913176 0.00000000000000 39.098 > 3 10 K 0.83730613831085 0.85690561913176 0.50000000000000 39.098 > 4 11 K 0.66269386168915 0.64309438086824 0.00000000000000 39.098 > 5 12 K 0.33730613831085 0.64309438086824 0.50000000000000 39.098 > 6 *13 As 0.66527778268234 0.10213972295030 0.50000000000000 74.922 > 7 14 As 0.33472221731766 0.10213972295030 0.00000000000000 74.922 > 8 15 As 0.16527778268234 0.39786027704970 0.50000000000000 74.922 > 9 16 As 0.83472221731766 0.39786027704970 0.00000000000000 74.922 > 10 17 As 0.16527778268234 0.60213972295030 0.00000000000000 74.922 > 7 18 As 0.83472221731766 0.60213972295030 0.50000000000000 74.922 > 8 19 As 0.66527778268234 0.89786027704970 0.00000000000000 74.922 > 9 20 As 0.33472221731766 0.89786027704970 0.50000000000000 74.922 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.918013639999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.244358650000002 0.000000000000000 c 0.000000000000000 0.000000000000000 19.029443760000003 Atomic positions (fractional): *1 Si 0.25000000000000 0.00000000000000 0.08333333333333 28.085 > 1 2 Si 0.75000000000000 0.00000000000000 0.08333333333333 28.085 > 1 3 Si 0.25000000000000 0.00000000000000 0.41666666666667 28.085 > 1 4 Si 0.75000000000000 0.00000000000000 0.41666666666667 28.085 > 1 5 Si 0.25000000000000 0.00000000000000 0.75000000000000 28.085 > 1 6 Si 0.75000000000000 0.00000000000000 0.75000000000000 28.085 > 1 7 Si 0.25000000000000 0.00000000000000 0.25000000000000 28.085 > 2 8 Si 0.75000000000000 0.00000000000000 0.25000000000000 28.085 > 2 9 Si 0.25000000000000 0.00000000000000 0.58333333333333 28.085 > 2 10 Si 0.75000000000000 0.00000000000000 0.58333333333333 28.085 > 2 11 Si 0.25000000000000 0.00000000000000 0.91666666666667 28.085 > 2 12 Si 0.75000000000000 0.00000000000000 0.91666666666667 28.085 > 2 13 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 1 14 Si 0.50000000000000 0.50000000000000 0.25000000000000 28.085 > 1 15 Si 0.00000000000000 0.50000000000000 0.58333333333333 28.085 > 1 16 Si 0.50000000000000 0.50000000000000 0.58333333333333 28.085 > 1 17 Si 0.00000000000000 0.50000000000000 0.91666666666667 28.085 > 1 18 Si 0.50000000000000 0.50000000000000 0.91666666666667 28.085 > 1 19 Si 0.00000000000000 0.50000000000000 0.08333333333333 28.085 > 2 20 Si 0.50000000000000 0.50000000000000 0.08333333333333 28.085 > 2 21 Si 0.00000000000000 0.50000000000000 0.41666666666667 28.085 > 2 22 Si 0.50000000000000 0.50000000000000 0.41666666666667 28.085 > 2 23 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 2 24 Si 0.50000000000000 0.50000000000000 0.75000000000000 28.085 > 2 *25 K 0.33134693084457 0.35690561913176 0.16666666666667 39.098 > 3 26 K 0.83134693084457 0.35690561913176 0.16666666666667 39.098 > 3 27 K 0.33134693084457 0.35690561913176 0.50000000000000 39.098 > 3 28 K 0.83134693084457 0.35690561913176 0.50000000000000 39.098 > 3 29 K 0.33134693084457 0.35690561913176 0.83333333333333 39.098 > 3 30 K 0.83134693084457 0.35690561913176 0.83333333333333 39.098 > 3 31 K 0.16865306915543 0.35690561913176 0.00000000000000 39.098 > 4 32 K 0.66865306915543 0.35690561913176 0.00000000000000 39.098 > 4 33 K 0.16865306915543 0.35690561913176 0.33333333333333 39.098 > 4 34 K 0.66865306915543 0.35690561913176 0.33333333333333 39.098 > 4 35 K 0.16865306915543 0.35690561913176 0.66666666666667 39.098 > 4 36 K 0.66865306915543 0.35690561913176 0.66666666666667 39.098 > 4 37 K 0.08134693084457 0.14309438086824 0.16666666666667 39.098 > 5 38 K 0.58134693084457 0.14309438086824 0.16666666666667 39.098 > 5 39 K 0.08134693084457 0.14309438086824 0.50000000000000 39.098 > 5 40 K 0.58134693084457 0.14309438086824 0.50000000000000 39.098 > 5 41 K 0.08134693084457 0.14309438086824 0.83333333333333 39.098 > 5 42 K 0.58134693084457 0.14309438086824 0.83333333333333 39.098 > 5 43 K 0.41865306915543 0.14309438086824 0.00000000000000 39.098 > 6 44 K 0.91865306915543 0.14309438086824 0.00000000000000 39.098 > 6 45 K 0.41865306915543 0.14309438086824 0.33333333333333 39.098 > 6 46 K 0.91865306915543 0.14309438086824 0.33333333333333 39.098 > 6 47 K 0.41865306915543 0.14309438086824 0.66666666666667 39.098 > 6 48 K 0.91865306915543 0.14309438086824 0.66666666666667 39.098 > 6 49 K 0.08134693084457 0.85690561913176 0.00000000000000 39.098 > 3 50 K 0.58134693084457 0.85690561913176 0.00000000000000 39.098 > 3 51 K 0.08134693084457 0.85690561913176 0.33333333333333 39.098 > 3 52 K 0.58134693084457 0.85690561913176 0.33333333333333 39.098 > 3 53 K 0.08134693084457 0.85690561913176 0.66666666666667 39.098 > 3 54 K 0.58134693084457 0.85690561913176 0.66666666666667 39.098 > 3 55 K 0.41865306915543 0.85690561913176 0.16666666666667 39.098 > 4 56 K 0.91865306915543 0.85690561913176 0.16666666666667 39.098 > 4 57 K 0.41865306915543 0.85690561913176 0.50000000000000 39.098 > 4 58 K 0.91865306915543 0.85690561913176 0.50000000000000 39.098 > 4 59 K 0.41865306915543 0.85690561913176 0.83333333333333 39.098 > 4 60 K 0.91865306915543 0.85690561913176 0.83333333333333 39.098 > 4 61 K 0.33134693084457 0.64309438086824 0.00000000000000 39.098 > 5 62 K 0.83134693084457 0.64309438086824 0.00000000000000 39.098 > 5 63 K 0.33134693084457 0.64309438086824 0.33333333333333 39.098 > 5 64 K 0.83134693084457 0.64309438086824 0.33333333333333 39.098 > 5 65 K 0.33134693084457 0.64309438086824 0.66666666666667 39.098 > 5 66 K 0.83134693084457 0.64309438086824 0.66666666666667 39.098 > 5 67 K 0.16865306915543 0.64309438086824 0.16666666666667 39.098 > 6 68 K 0.66865306915543 0.64309438086824 0.16666666666667 39.098 > 6 69 K 0.16865306915543 0.64309438086824 0.50000000000000 39.098 > 6 70 K 0.66865306915543 0.64309438086824 0.50000000000000 39.098 > 6 71 K 0.16865306915543 0.64309438086824 0.83333333333333 39.098 > 6 72 K 0.66865306915543 0.64309438086824 0.83333333333333 39.098 > 6 *73 As 0.33263889134117 0.10213972295030 0.16666666666667 74.922 > 7 74 As 0.83263889134117 0.10213972295030 0.16666666666667 74.922 > 7 75 As 0.33263889134117 0.10213972295030 0.50000000000000 74.922 > 7 76 As 0.83263889134117 0.10213972295030 0.50000000000000 74.922 > 7 77 As 0.33263889134117 0.10213972295030 0.83333333333333 74.922 > 7 78 As 0.83263889134117 0.10213972295030 0.83333333333333 74.922 > 7 79 As 0.16736110865883 0.10213972295030 0.00000000000000 74.922 > 8 80 As 0.66736110865883 0.10213972295030 0.00000000000000 74.922 > 8 81 As 0.16736110865883 0.10213972295030 0.33333333333333 74.922 > 8 82 As 0.66736110865883 0.10213972295030 0.33333333333333 74.922 > 8 83 As 0.16736110865883 0.10213972295030 0.66666666666667 74.922 > 8 84 As 0.66736110865883 0.10213972295030 0.66666666666667 74.922 > 8 85 As 0.08263889134117 0.39786027704970 0.16666666666667 74.922 > 9 86 As 0.58263889134117 0.39786027704970 0.16666666666667 74.922 > 9 87 As 0.08263889134117 0.39786027704970 0.50000000000000 74.922 > 9 88 As 0.58263889134117 0.39786027704970 0.50000000000000 74.922 > 9 89 As 0.08263889134117 0.39786027704970 0.83333333333333 74.922 > 9 90 As 0.58263889134117 0.39786027704970 0.83333333333333 74.922 > 9 91 As 0.41736110865883 0.39786027704970 0.00000000000000 74.922 > 10 92 As 0.91736110865883 0.39786027704970 0.00000000000000 74.922 > 10 93 As 0.41736110865883 0.39786027704970 0.33333333333333 74.922 > 10 94 As 0.91736110865883 0.39786027704970 0.33333333333333 74.922 > 10 95 As 0.41736110865883 0.39786027704970 0.66666666666667 74.922 > 10 96 As 0.91736110865883 0.39786027704970 0.66666666666667 74.922 > 10 97 As 0.08263889134117 0.60213972295030 0.00000000000000 74.922 > 7 98 As 0.58263889134117 0.60213972295030 0.00000000000000 74.922 > 7 99 As 0.08263889134117 0.60213972295030 0.33333333333333 74.922 > 7 100 As 0.58263889134117 0.60213972295030 0.33333333333333 74.922 > 7 101 As 0.08263889134117 0.60213972295030 0.66666666666667 74.922 > 7 102 As 0.58263889134117 0.60213972295030 0.66666666666667 74.922 > 7 103 As 0.41736110865883 0.60213972295030 0.16666666666667 74.922 > 8 104 As 0.91736110865883 0.60213972295030 0.16666666666667 74.922 > 8 105 As 0.41736110865883 0.60213972295030 0.50000000000000 74.922 > 8 106 As 0.91736110865883 0.60213972295030 0.50000000000000 74.922 > 8 107 As 0.41736110865883 0.60213972295030 0.83333333333333 74.922 > 8 108 As 0.91736110865883 0.60213972295030 0.83333333333333 74.922 > 8 109 As 0.33263889134117 0.89786027704970 0.00000000000000 74.922 > 9 110 As 0.83263889134117 0.89786027704970 0.00000000000000 74.922 > 9 111 As 0.33263889134117 0.89786027704970 0.33333333333333 74.922 > 9 112 As 0.83263889134117 0.89786027704970 0.33333333333333 74.922 > 9 113 As 0.33263889134117 0.89786027704970 0.66666666666667 74.922 > 9 114 As 0.83263889134117 0.89786027704970 0.66666666666667 74.922 > 9 115 As 0.16736110865883 0.89786027704970 0.16666666666667 74.922 > 10 116 As 0.66736110865883 0.89786027704970 0.16666666666667 74.922 > 10 117 As 0.16736110865883 0.89786027704970 0.50000000000000 74.922 > 10 118 As 0.66736110865883 0.89786027704970 0.50000000000000 74.922 > 10 119 As 0.16736110865883 0.89786027704970 0.83333333333333 74.922 > 10 120 As 0.66736110865883 0.89786027704970 0.83333333333333 74.922 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3108858 0.0000000 0.0000000 0.0000000 5.6006124 0.0000000 0.0000000 0.0000000 8.9394083 -------------------------- Born effective charges -------------------------- 1 Si 0.3634196 0.0000000 0.0000000 0.0000000 0.7151258 0.0000000 0.0000000 0.0000000 4.0222579 2 Si 0.3634196 0.0000000 0.0000000 0.0000000 0.7151258 0.0000000 0.0000000 0.0000000 4.0222579 3 K 1.2269716 0.3104748 0.0000000 0.2042183 1.1386048 0.0000000 0.0000000 0.0000000 1.2194181 4 K 1.2269716 -0.3104748 0.0000000 -0.2042183 1.1386048 0.0000000 0.0000000 0.0000000 1.2194181 5 K 1.2269716 -0.3104748 0.0000000 -0.2042183 1.1386048 0.0000000 0.0000000 0.0000000 1.2194181 6 K 1.2269716 0.3104748 0.0000000 0.2042183 1.1386048 0.0000000 0.0000000 0.0000000 1.2194181 7 As -1.4086814 -0.4302690 0.0000000 -0.5212194 -1.4961677 0.0000000 0.0000000 0.0000000 -3.2305471 8 As -1.4086814 0.4302690 0.0000000 0.5212194 -1.4961677 0.0000000 0.0000000 0.0000000 -3.2305471 9 As -1.4086814 0.4302690 0.0000000 0.5212194 -1.4961677 0.0000000 0.0000000 0.0000000 -3.2305471 10 As -1.4086814 -0.4302690 0.0000000 -0.5212194 -1.4961677 0.0000000 0.0000000 0.0000000 -3.2305471 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 6582/6582 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 784 Number of blocks in projector: 784 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 182 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 114 Use standard eigh solver. Tree of FC basis block matrices: - (784, 771), data: False |-- (114, 114), data: True |-- (116, 116), data: True |-- (124, 121), data: True |-- (124, 121), data: True |-- (124, 121), data: True |-- (182, 178), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.748 Solver_block: 160 / 160 - Time: 0.495 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.256 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 360/360 Permutation basis: 6582/6582 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 784 Number of blocks in projector: 784 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 182 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 114 Use standard eigh solver. Tree of FC basis block matrices: - (784, 771), data: False |-- (114, 114), data: True |-- (116, 116), data: True |-- (124, 121), data: True |-- (124, 121), data: True |-- (124, 121), data: True |-- (182, 178), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:11:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:11:13]------------------------- 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 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.479503410000000 6.622179325000001 3.171573960000000 b 3.479503410000000 -6.622179325000001 3.171573960000000 c 3.479503410000000 6.622179325000001 -3.171573960000000 Atomic positions (fractional): 1 Si 0.25000000000000 0.75000000000000 0.50000000000000 28.085 2 Si 0.75000000000000 0.25000000000000 0.50000000000000 28.085 3 K 0.85690561913176 0.16269386168915 0.01959948082091 39.098 4 K 0.35690561913176 0.33730613831085 0.69421175744261 39.098 5 K 0.64309438086824 0.66269386168915 0.30578824255739 39.098 6 K 0.14309438086824 0.83730613831085 0.98040051917909 39.098 7 As 0.60213972295030 0.16527778268234 0.76741750563264 74.922 8 As 0.10213972295030 0.33472221731766 0.43686194026796 74.922 9 As 0.89786027704970 0.66527778268234 0.56313805973204 74.922 10 As 0.39786027704970 0.83472221731766 0.23258249436736 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.918013639999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.244358650000002 0.000000000000000 c 0.000000000000000 0.000000000000000 19.029443760000003 Atomic positions (fractional): 1 Si 0.25000000000000 0.00000000000000 0.08333333333333 28.085 > 1 2 Si 0.75000000000000 0.00000000000000 0.08333333333333 28.085 > 1 3 Si 0.25000000000000 0.00000000000000 0.41666666666667 28.085 > 1 4 Si 0.75000000000000 0.00000000000000 0.41666666666667 28.085 > 1 5 Si 0.25000000000000 0.00000000000000 0.75000000000000 28.085 > 1 6 Si 0.75000000000000 0.00000000000000 0.75000000000000 28.085 > 1 7 Si 0.25000000000000 0.00000000000000 0.25000000000000 28.085 > 7 8 Si 0.75000000000000 0.00000000000000 0.25000000000000 28.085 > 7 9 Si 0.25000000000000 0.00000000000000 0.58333333333333 28.085 > 7 10 Si 0.75000000000000 0.00000000000000 0.58333333333333 28.085 > 7 11 Si 0.25000000000000 0.00000000000000 0.91666666666667 28.085 > 7 12 Si 0.75000000000000 0.00000000000000 0.91666666666667 28.085 > 7 13 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 1 14 Si 0.50000000000000 0.50000000000000 0.25000000000000 28.085 > 1 15 Si 0.00000000000000 0.50000000000000 0.58333333333333 28.085 > 1 16 Si 0.50000000000000 0.50000000000000 0.58333333333333 28.085 > 1 17 Si 0.00000000000000 0.50000000000000 0.91666666666667 28.085 > 1 18 Si 0.50000000000000 0.50000000000000 0.91666666666667 28.085 > 1 19 Si 0.00000000000000 0.50000000000000 0.08333333333333 28.085 > 7 20 Si 0.50000000000000 0.50000000000000 0.08333333333333 28.085 > 7 21 Si 0.00000000000000 0.50000000000000 0.41666666666667 28.085 > 7 22 Si 0.50000000000000 0.50000000000000 0.41666666666667 28.085 > 7 23 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 7 24 Si 0.50000000000000 0.50000000000000 0.75000000000000 28.085 > 7 25 K 0.33134693084457 0.35690561913176 0.16666666666667 39.098 > 25 26 K 0.83134693084457 0.35690561913176 0.16666666666667 39.098 > 25 27 K 0.33134693084457 0.35690561913176 0.50000000000000 39.098 > 25 28 K 0.83134693084457 0.35690561913176 0.50000000000000 39.098 > 25 29 K 0.33134693084457 0.35690561913176 0.83333333333333 39.098 > 25 30 K 0.83134693084457 0.35690561913176 0.83333333333333 39.098 > 25 31 K 0.16865306915543 0.35690561913176 0.00000000000000 39.098 > 31 32 K 0.66865306915543 0.35690561913176 0.00000000000000 39.098 > 31 33 K 0.16865306915543 0.35690561913176 0.33333333333333 39.098 > 31 34 K 0.66865306915543 0.35690561913176 0.33333333333333 39.098 > 31 35 K 0.16865306915543 0.35690561913176 0.66666666666667 39.098 > 31 36 K 0.66865306915543 0.35690561913176 0.66666666666667 39.098 > 31 37 K 0.08134693084457 0.14309438086824 0.16666666666667 39.098 > 37 38 K 0.58134693084457 0.14309438086824 0.16666666666667 39.098 > 37 39 K 0.08134693084457 0.14309438086824 0.50000000000000 39.098 > 37 40 K 0.58134693084457 0.14309438086824 0.50000000000000 39.098 > 37 41 K 0.08134693084457 0.14309438086824 0.83333333333333 39.098 > 37 42 K 0.58134693084457 0.14309438086824 0.83333333333333 39.098 > 37 43 K 0.41865306915543 0.14309438086824 0.00000000000000 39.098 > 43 44 K 0.91865306915543 0.14309438086824 0.00000000000000 39.098 > 43 45 K 0.41865306915543 0.14309438086824 0.33333333333333 39.098 > 43 46 K 0.91865306915543 0.14309438086824 0.33333333333333 39.098 > 43 47 K 0.41865306915543 0.14309438086824 0.66666666666667 39.098 > 43 48 K 0.91865306915543 0.14309438086824 0.66666666666667 39.098 > 43 49 K 0.08134693084457 0.85690561913176 0.00000000000000 39.098 > 25 50 K 0.58134693084457 0.85690561913176 0.00000000000000 39.098 > 25 51 K 0.08134693084457 0.85690561913176 0.33333333333333 39.098 > 25 52 K 0.58134693084457 0.85690561913176 0.33333333333333 39.098 > 25 53 K 0.08134693084457 0.85690561913176 0.66666666666667 39.098 > 25 54 K 0.58134693084457 0.85690561913176 0.66666666666667 39.098 > 25 55 K 0.41865306915543 0.85690561913176 0.16666666666667 39.098 > 31 56 K 0.91865306915543 0.85690561913176 0.16666666666667 39.098 > 31 57 K 0.41865306915543 0.85690561913176 0.50000000000000 39.098 > 31 58 K 0.91865306915543 0.85690561913176 0.50000000000000 39.098 > 31 59 K 0.41865306915543 0.85690561913176 0.83333333333333 39.098 > 31 60 K 0.91865306915543 0.85690561913176 0.83333333333333 39.098 > 31 61 K 0.33134693084457 0.64309438086824 0.00000000000000 39.098 > 37 62 K 0.83134693084457 0.64309438086824 0.00000000000000 39.098 > 37 63 K 0.33134693084457 0.64309438086824 0.33333333333333 39.098 > 37 64 K 0.83134693084457 0.64309438086824 0.33333333333333 39.098 > 37 65 K 0.33134693084457 0.64309438086824 0.66666666666667 39.098 > 37 66 K 0.83134693084457 0.64309438086824 0.66666666666667 39.098 > 37 67 K 0.16865306915543 0.64309438086824 0.16666666666667 39.098 > 43 68 K 0.66865306915543 0.64309438086824 0.16666666666667 39.098 > 43 69 K 0.16865306915543 0.64309438086824 0.50000000000000 39.098 > 43 70 K 0.66865306915543 0.64309438086824 0.50000000000000 39.098 > 43 71 K 0.16865306915543 0.64309438086824 0.83333333333333 39.098 > 43 72 K 0.66865306915543 0.64309438086824 0.83333333333333 39.098 > 43 73 As 0.33263889134117 0.10213972295030 0.16666666666667 74.922 > 73 74 As 0.83263889134117 0.10213972295030 0.16666666666667 74.922 > 73 75 As 0.33263889134117 0.10213972295030 0.50000000000000 74.922 > 73 76 As 0.83263889134117 0.10213972295030 0.50000000000000 74.922 > 73 77 As 0.33263889134117 0.10213972295030 0.83333333333333 74.922 > 73 78 As 0.83263889134117 0.10213972295030 0.83333333333333 74.922 > 73 79 As 0.16736110865883 0.10213972295030 0.00000000000000 74.922 > 79 80 As 0.66736110865883 0.10213972295030 0.00000000000000 74.922 > 79 81 As 0.16736110865883 0.10213972295030 0.33333333333333 74.922 > 79 82 As 0.66736110865883 0.10213972295030 0.33333333333333 74.922 > 79 83 As 0.16736110865883 0.10213972295030 0.66666666666667 74.922 > 79 84 As 0.66736110865883 0.10213972295030 0.66666666666667 74.922 > 79 85 As 0.08263889134117 0.39786027704970 0.16666666666667 74.922 > 85 86 As 0.58263889134117 0.39786027704970 0.16666666666667 74.922 > 85 87 As 0.08263889134117 0.39786027704970 0.50000000000000 74.922 > 85 88 As 0.58263889134117 0.39786027704970 0.50000000000000 74.922 > 85 89 As 0.08263889134117 0.39786027704970 0.83333333333333 74.922 > 85 90 As 0.58263889134117 0.39786027704970 0.83333333333333 74.922 > 85 91 As 0.41736110865883 0.39786027704970 0.00000000000000 74.922 > 91 92 As 0.91736110865883 0.39786027704970 0.00000000000000 74.922 > 91 93 As 0.41736110865883 0.39786027704970 0.33333333333333 74.922 > 91 94 As 0.91736110865883 0.39786027704970 0.33333333333333 74.922 > 91 95 As 0.41736110865883 0.39786027704970 0.66666666666667 74.922 > 91 96 As 0.91736110865883 0.39786027704970 0.66666666666667 74.922 > 91 97 As 0.08263889134117 0.60213972295030 0.00000000000000 74.922 > 73 98 As 0.58263889134117 0.60213972295030 0.00000000000000 74.922 > 73 99 As 0.08263889134117 0.60213972295030 0.33333333333333 74.922 > 73 100 As 0.58263889134117 0.60213972295030 0.33333333333333 74.922 > 73 101 As 0.08263889134117 0.60213972295030 0.66666666666667 74.922 > 73 102 As 0.58263889134117 0.60213972295030 0.66666666666667 74.922 > 73 103 As 0.41736110865883 0.60213972295030 0.16666666666667 74.922 > 79 104 As 0.91736110865883 0.60213972295030 0.16666666666667 74.922 > 79 105 As 0.41736110865883 0.60213972295030 0.50000000000000 74.922 > 79 106 As 0.91736110865883 0.60213972295030 0.50000000000000 74.922 > 79 107 As 0.41736110865883 0.60213972295030 0.83333333333333 74.922 > 79 108 As 0.91736110865883 0.60213972295030 0.83333333333333 74.922 > 79 109 As 0.33263889134117 0.89786027704970 0.00000000000000 74.922 > 85 110 As 0.83263889134117 0.89786027704970 0.00000000000000 74.922 > 85 111 As 0.33263889134117 0.89786027704970 0.33333333333333 74.922 > 85 112 As 0.83263889134117 0.89786027704970 0.33333333333333 74.922 > 85 113 As 0.33263889134117 0.89786027704970 0.66666666666667 74.922 > 85 114 As 0.83263889134117 0.89786027704970 0.66666666666667 74.922 > 85 115 As 0.16736110865883 0.89786027704970 0.16666666666667 74.922 > 91 116 As 0.66736110865883 0.89786027704970 0.16666666666667 74.922 > 91 117 As 0.16736110865883 0.89786027704970 0.50000000000000 74.922 > 91 118 As 0.66736110865883 0.89786027704970 0.50000000000000 74.922 > 91 119 As 0.16736110865883 0.89786027704970 0.83333333333333 74.922 > 91 120 As 0.66736110865883 0.89786027704970 0.83333333333333 74.922 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3108858 0.0000000 0.0000000 0.0000000 5.6006124 0.0000000 0.0000000 0.0000000 8.9394083 -------------------------- Born effective charges -------------------------- 1 Si 0.3634196 0.0000000 0.0000000 0.0000000 0.7151258 0.0000000 0.0000000 0.0000000 4.0222579 2 Si 0.3634196 0.0000000 0.0000000 0.0000000 0.7151258 0.0000000 0.0000000 0.0000000 4.0222579 3 K 1.2269716 0.3104748 0.0000000 0.2042183 1.1386048 0.0000000 0.0000000 0.0000000 1.2194181 4 K 1.2269716 -0.3104748 0.0000000 -0.2042183 1.1386048 0.0000000 0.0000000 0.0000000 1.2194181 5 K 1.2269716 -0.3104748 0.0000000 -0.2042183 1.1386048 0.0000000 0.0000000 0.0000000 1.2194181 6 K 1.2269716 0.3104748 0.0000000 0.2042183 1.1386048 0.0000000 0.0000000 0.0000000 1.2194181 7 As -1.4086814 -0.4302690 0.0000000 -0.5212194 -1.4961677 0.0000000 0.0000000 0.0000000 -3.2305471 8 As -1.4086814 0.4302690 0.0000000 0.5212194 -1.4961677 0.0000000 0.0000000 0.0000000 -3.2305471 9 As -1.4086814 0.4302690 0.0000000 0.5212194 -1.4961677 0.0000000 0.0000000 0.0000000 -3.2305471 10 As -1.4086814 -0.4302690 0.0000000 -0.5212194 -1.4961677 0.0000000 0.0000000 0.0000000 -3.2305471 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:11:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:11:24]------------------------- 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 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.479503410000000 6.622179325000001 3.171573960000000 b 3.479503410000000 -6.622179325000001 3.171573960000000 c 3.479503410000000 6.622179325000001 -3.171573960000000 Atomic positions (fractional): 1 Si 0.25000000000000 0.75000000000000 0.50000000000000 28.085 2 Si 0.75000000000000 0.25000000000000 0.50000000000000 28.085 3 K 0.85690561913176 0.16269386168915 0.01959948082091 39.098 4 K 0.35690561913176 0.33730613831085 0.69421175744261 39.098 5 K 0.64309438086824 0.66269386168915 0.30578824255739 39.098 6 K 0.14309438086824 0.83730613831085 0.98040051917909 39.098 7 As 0.60213972295030 0.16527778268234 0.76741750563264 74.922 8 As 0.10213972295030 0.33472221731766 0.43686194026796 74.922 9 As 0.89786027704970 0.66527778268234 0.56313805973204 74.922 10 As 0.39786027704970 0.83472221731766 0.23258249436736 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.918013639999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.244358650000002 0.000000000000000 c 0.000000000000000 0.000000000000000 19.029443760000003 Atomic positions (fractional): 1 Si 0.25000000000000 0.00000000000000 0.08333333333333 28.085 > 1 2 Si 0.75000000000000 0.00000000000000 0.08333333333333 28.085 > 1 3 Si 0.25000000000000 0.00000000000000 0.41666666666667 28.085 > 1 4 Si 0.75000000000000 0.00000000000000 0.41666666666667 28.085 > 1 5 Si 0.25000000000000 0.00000000000000 0.75000000000000 28.085 > 1 6 Si 0.75000000000000 0.00000000000000 0.75000000000000 28.085 > 1 7 Si 0.25000000000000 0.00000000000000 0.25000000000000 28.085 > 7 8 Si 0.75000000000000 0.00000000000000 0.25000000000000 28.085 > 7 9 Si 0.25000000000000 0.00000000000000 0.58333333333333 28.085 > 7 10 Si 0.75000000000000 0.00000000000000 0.58333333333333 28.085 > 7 11 Si 0.25000000000000 0.00000000000000 0.91666666666667 28.085 > 7 12 Si 0.75000000000000 0.00000000000000 0.91666666666667 28.085 > 7 13 Si 0.00000000000000 0.50000000000000 0.25000000000000 28.085 > 1 14 Si 0.50000000000000 0.50000000000000 0.25000000000000 28.085 > 1 15 Si 0.00000000000000 0.50000000000000 0.58333333333333 28.085 > 1 16 Si 0.50000000000000 0.50000000000000 0.58333333333333 28.085 > 1 17 Si 0.00000000000000 0.50000000000000 0.91666666666667 28.085 > 1 18 Si 0.50000000000000 0.50000000000000 0.91666666666667 28.085 > 1 19 Si 0.00000000000000 0.50000000000000 0.08333333333333 28.085 > 7 20 Si 0.50000000000000 0.50000000000000 0.08333333333333 28.085 > 7 21 Si 0.00000000000000 0.50000000000000 0.41666666666667 28.085 > 7 22 Si 0.50000000000000 0.50000000000000 0.41666666666667 28.085 > 7 23 Si 0.00000000000000 0.50000000000000 0.75000000000000 28.085 > 7 24 Si 0.50000000000000 0.50000000000000 0.75000000000000 28.085 > 7 25 K 0.33134693084457 0.35690561913176 0.16666666666667 39.098 > 25 26 K 0.83134693084457 0.35690561913176 0.16666666666667 39.098 > 25 27 K 0.33134693084457 0.35690561913176 0.50000000000000 39.098 > 25 28 K 0.83134693084457 0.35690561913176 0.50000000000000 39.098 > 25 29 K 0.33134693084457 0.35690561913176 0.83333333333333 39.098 > 25 30 K 0.83134693084457 0.35690561913176 0.83333333333333 39.098 > 25 31 K 0.16865306915543 0.35690561913176 0.00000000000000 39.098 > 31 32 K 0.66865306915543 0.35690561913176 0.00000000000000 39.098 > 31 33 K 0.16865306915543 0.35690561913176 0.33333333333333 39.098 > 31 34 K 0.66865306915543 0.35690561913176 0.33333333333333 39.098 > 31 35 K 0.16865306915543 0.35690561913176 0.66666666666667 39.098 > 31 36 K 0.66865306915543 0.35690561913176 0.66666666666667 39.098 > 31 37 K 0.08134693084457 0.14309438086824 0.16666666666667 39.098 > 37 38 K 0.58134693084457 0.14309438086824 0.16666666666667 39.098 > 37 39 K 0.08134693084457 0.14309438086824 0.50000000000000 39.098 > 37 40 K 0.58134693084457 0.14309438086824 0.50000000000000 39.098 > 37 41 K 0.08134693084457 0.14309438086824 0.83333333333333 39.098 > 37 42 K 0.58134693084457 0.14309438086824 0.83333333333333 39.098 > 37 43 K 0.41865306915543 0.14309438086824 0.00000000000000 39.098 > 43 44 K 0.91865306915543 0.14309438086824 0.00000000000000 39.098 > 43 45 K 0.41865306915543 0.14309438086824 0.33333333333333 39.098 > 43 46 K 0.91865306915543 0.14309438086824 0.33333333333333 39.098 > 43 47 K 0.41865306915543 0.14309438086824 0.66666666666667 39.098 > 43 48 K 0.91865306915543 0.14309438086824 0.66666666666667 39.098 > 43 49 K 0.08134693084457 0.85690561913176 0.00000000000000 39.098 > 25 50 K 0.58134693084457 0.85690561913176 0.00000000000000 39.098 > 25 51 K 0.08134693084457 0.85690561913176 0.33333333333333 39.098 > 25 52 K 0.58134693084457 0.85690561913176 0.33333333333333 39.098 > 25 53 K 0.08134693084457 0.85690561913176 0.66666666666667 39.098 > 25 54 K 0.58134693084457 0.85690561913176 0.66666666666667 39.098 > 25 55 K 0.41865306915543 0.85690561913176 0.16666666666667 39.098 > 31 56 K 0.91865306915543 0.85690561913176 0.16666666666667 39.098 > 31 57 K 0.41865306915543 0.85690561913176 0.50000000000000 39.098 > 31 58 K 0.91865306915543 0.85690561913176 0.50000000000000 39.098 > 31 59 K 0.41865306915543 0.85690561913176 0.83333333333333 39.098 > 31 60 K 0.91865306915543 0.85690561913176 0.83333333333333 39.098 > 31 61 K 0.33134693084457 0.64309438086824 0.00000000000000 39.098 > 37 62 K 0.83134693084457 0.64309438086824 0.00000000000000 39.098 > 37 63 K 0.33134693084457 0.64309438086824 0.33333333333333 39.098 > 37 64 K 0.83134693084457 0.64309438086824 0.33333333333333 39.098 > 37 65 K 0.33134693084457 0.64309438086824 0.66666666666667 39.098 > 37 66 K 0.83134693084457 0.64309438086824 0.66666666666667 39.098 > 37 67 K 0.16865306915543 0.64309438086824 0.16666666666667 39.098 > 43 68 K 0.66865306915543 0.64309438086824 0.16666666666667 39.098 > 43 69 K 0.16865306915543 0.64309438086824 0.50000000000000 39.098 > 43 70 K 0.66865306915543 0.64309438086824 0.50000000000000 39.098 > 43 71 K 0.16865306915543 0.64309438086824 0.83333333333333 39.098 > 43 72 K 0.66865306915543 0.64309438086824 0.83333333333333 39.098 > 43 73 As 0.33263889134117 0.10213972295030 0.16666666666667 74.922 > 73 74 As 0.83263889134117 0.10213972295030 0.16666666666667 74.922 > 73 75 As 0.33263889134117 0.10213972295030 0.50000000000000 74.922 > 73 76 As 0.83263889134117 0.10213972295030 0.50000000000000 74.922 > 73 77 As 0.33263889134117 0.10213972295030 0.83333333333333 74.922 > 73 78 As 0.83263889134117 0.10213972295030 0.83333333333333 74.922 > 73 79 As 0.16736110865883 0.10213972295030 0.00000000000000 74.922 > 79 80 As 0.66736110865883 0.10213972295030 0.00000000000000 74.922 > 79 81 As 0.16736110865883 0.10213972295030 0.33333333333333 74.922 > 79 82 As 0.66736110865883 0.10213972295030 0.33333333333333 74.922 > 79 83 As 0.16736110865883 0.10213972295030 0.66666666666667 74.922 > 79 84 As 0.66736110865883 0.10213972295030 0.66666666666667 74.922 > 79 85 As 0.08263889134117 0.39786027704970 0.16666666666667 74.922 > 85 86 As 0.58263889134117 0.39786027704970 0.16666666666667 74.922 > 85 87 As 0.08263889134117 0.39786027704970 0.50000000000000 74.922 > 85 88 As 0.58263889134117 0.39786027704970 0.50000000000000 74.922 > 85 89 As 0.08263889134117 0.39786027704970 0.83333333333333 74.922 > 85 90 As 0.58263889134117 0.39786027704970 0.83333333333333 74.922 > 85 91 As 0.41736110865883 0.39786027704970 0.00000000000000 74.922 > 91 92 As 0.91736110865883 0.39786027704970 0.00000000000000 74.922 > 91 93 As 0.41736110865883 0.39786027704970 0.33333333333333 74.922 > 91 94 As 0.91736110865883 0.39786027704970 0.33333333333333 74.922 > 91 95 As 0.41736110865883 0.39786027704970 0.66666666666667 74.922 > 91 96 As 0.91736110865883 0.39786027704970 0.66666666666667 74.922 > 91 97 As 0.08263889134117 0.60213972295030 0.00000000000000 74.922 > 73 98 As 0.58263889134117 0.60213972295030 0.00000000000000 74.922 > 73 99 As 0.08263889134117 0.60213972295030 0.33333333333333 74.922 > 73 100 As 0.58263889134117 0.60213972295030 0.33333333333333 74.922 > 73 101 As 0.08263889134117 0.60213972295030 0.66666666666667 74.922 > 73 102 As 0.58263889134117 0.60213972295030 0.66666666666667 74.922 > 73 103 As 0.41736110865883 0.60213972295030 0.16666666666667 74.922 > 79 104 As 0.91736110865883 0.60213972295030 0.16666666666667 74.922 > 79 105 As 0.41736110865883 0.60213972295030 0.50000000000000 74.922 > 79 106 As 0.91736110865883 0.60213972295030 0.50000000000000 74.922 > 79 107 As 0.41736110865883 0.60213972295030 0.83333333333333 74.922 > 79 108 As 0.91736110865883 0.60213972295030 0.83333333333333 74.922 > 79 109 As 0.33263889134117 0.89786027704970 0.00000000000000 74.922 > 85 110 As 0.83263889134117 0.89786027704970 0.00000000000000 74.922 > 85 111 As 0.33263889134117 0.89786027704970 0.33333333333333 74.922 > 85 112 As 0.83263889134117 0.89786027704970 0.33333333333333 74.922 > 85 113 As 0.33263889134117 0.89786027704970 0.66666666666667 74.922 > 85 114 As 0.83263889134117 0.89786027704970 0.66666666666667 74.922 > 85 115 As 0.16736110865883 0.89786027704970 0.16666666666667 74.922 > 91 116 As 0.66736110865883 0.89786027704970 0.16666666666667 74.922 > 91 117 As 0.16736110865883 0.89786027704970 0.50000000000000 74.922 > 91 118 As 0.66736110865883 0.89786027704970 0.50000000000000 74.922 > 91 119 As 0.16736110865883 0.89786027704970 0.83333333333333 74.922 > 91 120 As 0.66736110865883 0.89786027704970 0.83333333333333 74.922 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.3108858 0.0000000 0.0000000 0.0000000 5.6006124 0.0000000 0.0000000 0.0000000 8.9394083 -------------------------- Born effective charges -------------------------- 1 Si 0.3634196 0.0000000 0.0000000 0.0000000 0.7151258 0.0000000 0.0000000 0.0000000 4.0222579 2 Si 0.3634196 0.0000000 0.0000000 0.0000000 0.7151258 0.0000000 0.0000000 0.0000000 4.0222579 3 K 1.2269716 0.3104748 0.0000000 0.2042183 1.1386048 0.0000000 0.0000000 0.0000000 1.2194181 4 K 1.2269716 -0.3104748 0.0000000 -0.2042183 1.1386048 0.0000000 0.0000000 0.0000000 1.2194181 5 K 1.2269716 -0.3104748 0.0000000 -0.2042183 1.1386048 0.0000000 0.0000000 0.0000000 1.2194181 6 K 1.2269716 0.3104748 0.0000000 0.2042183 1.1386048 0.0000000 0.0000000 0.0000000 1.2194181 7 As -1.4086814 -0.4302690 0.0000000 -0.5212194 -1.4961677 0.0000000 0.0000000 0.0000000 -3.2305471 8 As -1.4086814 0.4302690 0.0000000 0.5212194 -1.4961677 0.0000000 0.0000000 0.0000000 -3.2305471 9 As -1.4086814 0.4302690 0.0000000 0.5212194 -1.4961677 0.0000000 0.0000000 0.0000000 -3.2305471 10 As -1.4086814 -0.4302690 0.0000000 -0.5212194 -1.4961677 0.0000000 0.0000000 0.0000000 -3.2305471 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 4 112 ] Grid generation matrix: [ 0 7 7 ] [ 4 0 4 ] [ 8 8 0 ] 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: 0.63, Number of G-points: 291, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/92) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 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 1.908 ( 0.000 0.000 0.000) 0.000 2.078 ( 0.000 0.000 0.000) 0.000 2.263 ( 0.000 0.000 0.000) 0.000 2.443 ( 0.000 0.000 0.000) 0.000 2.467 ( 0.000 0.000 0.000) 0.000 2.498 ( 0.000 0.000 0.000) 0.000 2.798 ( 0.000 0.000 0.000) 0.000 2.945 ( 0.000 0.000 0.000) 0.000 3.103 ( 0.000 0.000 0.000) 0.000 3.158 ( 0.000 0.000 0.000) 0.000 3.286 ( 0.000 0.000 0.000) 0.000 3.356 ( 0.000 0.000 0.000) 0.000 3.590 ( 0.000 0.000 0.000) 0.000 3.666 ( 0.000 0.000 0.000) 0.000 3.762 ( 0.000 0.000 0.000) 0.000 3.940 ( 0.000 0.000 0.000) 0.000 4.084 ( 0.000 0.000 0.000) 0.000 4.262 ( 0.000 0.000 0.000) 0.000 5.476 ( 0.000 0.000 0.000) 0.000 5.548 ( 0.000 0.000 0.000) 0.000 6.503 ( 0.000 0.000 0.000) 0.000 9.482 ( 0.000 0.000 0.000) 0.000 9.518 ( 0.000 0.000 0.000) 0.000 10.157 ( 0.000 0.000 0.000) 0.000 10.994 ( 0.000 0.000 0.000) 0.000 11.819 ( 0.000 0.000 0.000) 0.000 12.329 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/92) ======================= q-point: ( 0.00 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( 0.000 -26.586 8.169) 27.812 0.824 ( 0.000 -4.732 15.674) 16.372 1.864 ( 0.000 0.470 39.444) 39.447 1.914 ( -0.000 11.916 6.834) 13.737 1.999 ( 0.000 -0.737 -3.448) 3.526 2.175 ( 0.000 -2.017 -1.195) 2.345 2.425 ( 0.000 -1.438 -3.502) 3.786 2.475 ( -0.000 2.815 -5.761) 6.412 2.669 ( 0.000 -8.379 -1.491) 8.510 2.831 ( -0.000 4.787 2.469) 5.386 2.869 ( -0.000 6.015 -6.113) 8.576 3.027 ( -0.000 0.791 -3.286) 3.379 3.208 ( -0.000 4.521 2.678) 5.255 3.248 ( 0.000 -4.167 -0.165) 4.171 3.429 ( 0.000 -0.918 1.919) 2.127 3.705 ( 0.000 -2.898 1.109) 3.103 3.758 ( -0.000 0.397 2.277) 2.311 3.787 ( 0.000 -1.205 2.179) 2.490 3.912 ( 0.000 -0.998 -0.791) 1.274 4.095 ( -0.000 2.325 0.128) 2.329 4.220 ( 0.000 -0.918 -4.857) 4.943 4.854 ( -0.000 0.661 -20.861) 20.872 5.949 ( 0.000 -0.307 9.601) 9.606 6.449 ( -0.000 0.289 -2.609) 2.625 9.568 ( 0.000 -0.112 4.637) 4.639 9.610 ( 0.000 0.257 4.734) 4.741 11.250 ( 0.000 -0.294 9.926) 9.930 11.500 ( -0.000 15.629 15.202) 21.803 11.820 ( 0.000 -2.687 -3.735) 4.601 12.137 ( 0.000 -3.226 -9.812) 10.329 ======================= Grid point 2 (3/92) ======================= q-point: ( 0.00 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 0.000 -5.571 -5.127) 7.571 1.307 ( -0.000 5.571 5.127) 7.571 1.939 ( 0.000 -9.044 -2.903) 9.498 1.939 ( -0.000 9.044 2.903) 9.498 2.204 ( -0.000 2.774 -4.012) 4.878 2.204 ( 0.000 -2.774 4.012) 4.878 2.306 ( -0.000 1.482 -5.590) 5.784 2.306 ( 0.000 -1.482 5.590) 5.784 2.740 ( -0.000 2.509 -2.379) 3.457 2.740 ( 0.000 -2.509 2.379) 3.457 3.077 ( 0.000 -7.987 -0.746) 8.022 3.077 ( -0.000 7.987 0.746) 8.022 3.363 ( 0.000 -1.714 -0.552) 1.801 3.363 ( -0.000 1.714 0.552) 1.801 3.623 ( 0.000 -3.314 -16.733) 17.058 3.623 ( -0.000 3.314 16.733) 17.058 3.824 ( -0.000 0.280 -7.176) 7.181 3.824 ( 0.000 -0.280 7.176) 7.181 3.957 ( -0.000 1.299 -1.717) 2.153 3.957 ( 0.000 -1.299 1.717) 2.153 4.084 ( 0.000 -0.526 -2.144) 2.207 4.084 ( -0.000 0.526 2.144) 2.207 6.276 ( -0.000 0.448 -6.133) 6.149 6.276 ( 0.000 -0.448 6.133) 6.149 9.735 ( -0.000 0.609 -0.619) 0.869 9.735 ( 0.000 -0.609 0.619) 0.869 11.594 ( 0.000 -1.673 -7.102) 7.297 11.594 ( -0.000 1.673 7.102) 7.297 11.824 ( 0.000 -8.483 -10.440) 13.452 11.824 ( -0.000 8.483 10.440) 13.452 ======================= Grid point 5 (4/92) ======================= q-point: (-0.01 -0.12 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 11.405 12.859 -6.949) 18.539 0.846 ( 11.988 16.406 -10.525) 22.883 1.161 ( 14.869 5.770 -33.298) 36.921 1.800 ( 0.927 -12.769 -4.263) 13.493 2.066 ( 0.500 1.027 2.195) 2.474 2.209 ( -1.057 -1.039 1.077) 1.832 2.498 ( 1.027 -1.416 0.246) 1.767 2.559 ( -7.371 2.616 -7.069) 10.543 2.599 ( -0.258 -2.483 3.527) 4.321 2.718 ( -0.974 1.731 1.528) 2.506 2.925 ( -1.430 -2.663 1.151) 3.235 3.129 ( 0.552 0.153 4.610) 4.646 3.139 ( -3.304 -0.867 -0.629) 3.473 3.264 ( -0.830 -1.636 -0.249) 1.851 3.385 ( 0.161 1.837 1.338) 2.278 3.699 ( 1.252 5.036 -1.053) 5.295 3.718 ( 1.471 -0.097 -2.969) 3.315 3.782 ( 0.989 -1.490 -1.993) 2.677 3.930 ( 0.127 -0.065 0.022) 0.145 4.138 ( 3.550 -5.014 2.063) 6.481 4.345 ( -1.849 3.348 12.524) 13.095 5.226 ( 0.493 -0.218 16.116) 16.125 5.749 ( -0.109 0.542 -10.397) 10.411 6.488 ( 0.048 -0.258 1.404) 1.428 9.500 ( -0.001 -0.156 -2.218) 2.223 9.540 ( 0.150 -0.161 -2.533) 2.542 10.807 ( -15.469 -14.094 -35.799) 41.466 11.119 ( 1.050 -2.471 -8.914) 9.310 11.857 ( -1.894 3.079 1.295) 3.840 12.299 ( 0.575 2.119 5.935) 6.328 ======================= Grid point 6 (5/92) ======================= q-point: (-0.01 0.13 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( 17.728 -0.000 5.382) 18.527 0.705 ( 20.495 0.000 11.956) 23.728 1.114 ( 14.198 0.000 38.960) 41.466 1.959 ( 0.423 0.000 3.982) 4.005 2.052 ( -0.179 -0.000 -2.362) 2.368 2.216 ( -0.569 -0.000 -2.743) 2.801 2.445 ( -1.528 0.000 1.670) 2.263 2.532 ( 4.228 -0.000 -2.674) 5.002 2.679 ( -15.180 0.000 6.938) 16.691 2.708 ( 0.235 -0.000 -5.396) 5.401 2.958 ( -5.042 0.000 1.887) 5.383 3.119 ( 1.888 -0.000 -5.215) 5.546 3.146 ( 0.236 0.000 5.132) 5.137 3.294 ( -0.131 -0.000 -6.166) 6.168 3.364 ( -0.273 -0.000 -0.603) 0.662 3.634 ( 1.343 0.000 2.182) 2.562 3.720 ( 1.881 0.000 2.924) 3.477 3.805 ( 0.856 0.000 2.077) 2.246 3.931 ( 0.299 -0.000 -0.735) 0.794 4.209 ( -3.422 0.000 -1.365) 3.685 4.272 ( 9.693 -0.000 -14.563) 17.494 5.228 ( 0.396 -0.000 -15.807) 15.812 5.742 ( -0.395 0.000 10.587) 10.594 6.491 ( 0.052 -0.000 -1.395) 1.396 9.501 ( -0.013 0.000 2.102) 2.102 9.542 ( 0.144 0.000 2.556) 2.560 10.952 ( -18.045 0.000 25.900) 31.566 11.196 ( -10.299 0.000 16.738) 19.652 11.809 ( -0.079 -0.000 -0.446) 0.453 12.278 ( 0.832 -0.000 -6.156) 6.212 ======================= Grid point 7 (6/92) ======================= q-point: (-0.01 0.38 -0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 5.534 -12.742 10.947) 17.687 1.231 ( 9.581 -3.449 10.883) 14.904 1.919 ( -0.295 -0.377 -3.275) 3.310 2.031 ( -0.576 7.212 3.714) 8.132 2.156 ( 2.751 0.059 1.403) 3.089 2.317 ( 1.216 2.968 -2.539) 4.091 2.367 ( 0.213 3.149 -4.657) 5.626 2.487 ( -3.367 0.072 -5.103) 6.114 2.607 ( -0.287 -4.191 9.084) 10.008 2.804 ( 1.289 -1.735 1.034) 2.396 2.899 ( -2.619 -1.063 5.362) 6.061 3.011 ( 2.164 1.518 3.971) 4.771 3.189 ( -5.340 0.314 6.803) 8.655 3.311 ( 0.517 1.293 1.886) 2.344 3.415 ( -4.540 0.765 3.319) 5.675 3.727 ( 0.354 -2.804 -1.729) 3.313 3.790 ( 0.521 1.812 0.181) 1.894 3.836 ( 0.010 -0.194 0.843) 0.865 3.901 ( 0.245 -2.556 -0.703) 2.662 4.076 ( 0.321 1.691 -1.319) 2.169 4.119 ( -1.575 0.023 -3.255) 3.616 4.446 ( 3.228 1.134 -22.067) 22.331 6.121 ( -0.454 -0.331 8.262) 8.281 6.381 ( -0.230 0.291 -4.194) 4.210 9.671 ( 0.414 -0.313 4.931) 4.958 9.714 ( 0.739 0.337 4.219) 4.296 11.463 ( 1.208 0.616 10.515) 10.602 11.663 ( -3.419 6.058 7.068) 9.917 11.753 ( -1.504 -0.282 -0.446) 1.594 11.908 ( -0.963 -4.040 -12.525) 13.196 ======================= Grid point 8 (7/92) ======================= q-point: (-0.01 -0.37 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 5.173 1.573 -9.728) 11.129 1.378 ( 4.845 10.909 -2.457) 12.187 1.840 ( -0.012 -8.135 -6.514) 10.422 2.003 ( 1.632 5.404 2.234) 6.071 2.164 ( 1.626 1.333 -2.177) 3.026 2.260 ( -0.036 -2.937 0.950) 3.087 2.300 ( 1.025 -4.228 2.409) 4.973 2.467 ( -1.858 -1.786 8.794) 9.164 2.675 ( 0.675 3.063 -6.207) 6.955 2.774 ( -0.677 -1.538 2.110) 2.697 2.959 ( -0.851 1.297 -12.296) 12.393 3.066 ( -1.377 5.390 -0.557) 5.591 3.120 ( -1.202 -3.711 -10.365) 11.075 3.318 ( -1.856 1.786 -0.899) 2.728 3.388 ( -3.734 -2.161 -1.420) 4.542 3.745 ( 1.281 -1.031 0.145) 1.651 3.792 ( 1.081 1.490 0.482) 1.903 3.859 ( -3.864 2.301 1.629) 4.783 3.941 ( 0.824 1.798 -0.958) 2.197 4.029 ( 0.285 -3.047 0.151) 3.064 4.104 ( -0.016 -1.908 2.313) 2.999 4.417 ( 3.278 -1.819 22.721) 23.028 6.129 ( -0.454 0.517 -8.173) 8.202 6.374 ( -0.172 -0.370 4.213) 4.232 9.679 ( 0.340 0.439 -5.111) 5.141 9.706 ( 0.831 -0.480 -4.106) 4.216 11.442 ( -0.567 -2.593 -11.028) 11.343 11.505 ( -2.120 -8.115 -13.269) 15.698 11.783 ( 1.238 2.145 5.558) 6.084 12.005 ( -2.255 5.693 10.830) 12.441 ======================= Grid point 9 (8/92) ======================= q-point: (-0.02 -0.23 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( 10.442 5.741 -6.046) 13.362 1.445 ( 8.460 8.433 -4.042) 12.611 1.719 ( 0.605 -7.985 -5.781) 9.877 2.004 ( 3.815 -0.846 -16.853) 17.300 2.090 ( 0.542 5.375 -5.319) 7.582 2.194 ( -0.497 -0.208 -1.314) 1.420 2.349 ( -4.224 -4.579 -1.098) 6.326 2.523 ( 0.641 -5.873 1.041) 5.999 2.556 ( -0.023 2.063 -0.124) 2.066 2.747 ( -2.629 3.796 1.367) 4.816 2.828 ( -1.497 1.007 -0.956) 2.042 3.047 ( 1.101 -3.101 4.228) 5.358 3.113 ( 1.290 3.601 1.440) 4.087 3.221 ( -4.211 -0.358 -2.322) 4.822 3.357 ( -0.359 1.426 3.598) 3.887 3.753 ( 0.251 -1.785 -1.032) 2.077 3.802 ( -2.479 1.206 0.130) 2.759 3.832 ( 1.193 2.676 -0.196) 2.936 3.966 ( 1.313 1.181 -0.929) 1.996 4.019 ( -0.338 -5.799 2.023) 6.151 4.144 ( -1.775 -0.853 2.986) 3.577 4.889 ( 1.598 -0.697 19.147) 19.226 5.945 ( -0.522 0.490 -9.183) 9.211 6.440 ( -0.088 -0.284 2.830) 2.845 9.574 ( 0.138 0.083 -5.258) 5.260 9.625 ( 0.707 -0.243 -5.314) 5.367 10.955 ( -7.118 -7.019 -23.361) 25.410 11.319 ( 1.709 -0.389 -10.507) 10.652 11.872 ( 0.437 1.835 0.744) 2.027 12.180 ( -1.191 2.757 10.607) 11.024 ======================= Grid point 10 (9/92) ======================= q-point: (-0.02 0.02 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 16.192 2.537 0.000) 16.389 0.900 ( 13.488 12.527 -0.000) 18.408 1.427 ( 24.083 5.429 0.000) 24.687 1.794 ( 1.376 -10.469 0.000) 10.559 2.085 ( -1.075 1.325 -0.000) 1.707 2.175 ( -1.378 -3.012 0.000) 3.312 2.281 ( -8.540 0.733 -0.000) 8.571 2.499 ( -1.391 4.188 -0.000) 4.413 2.612 ( -5.397 -3.365 -0.000) 6.360 2.735 ( 3.579 5.391 -0.000) 6.471 3.017 ( 3.066 0.857 0.000) 3.184 3.018 ( -2.245 -3.415 0.000) 4.086 3.196 ( -3.598 -3.892 0.000) 5.300 3.204 ( 0.704 -0.019 0.000) 0.705 3.470 ( 2.712 1.492 0.000) 3.096 3.706 ( -0.017 4.988 -0.000) 4.988 3.710 ( 0.603 -1.451 0.000) 1.572 3.753 ( 1.082 0.264 0.000) 1.113 3.928 ( 0.275 -1.096 0.000) 1.130 4.162 ( -2.776 2.044 -0.000) 3.448 4.443 ( -6.765 -9.274 0.000) 11.479 5.487 ( -0.282 0.833 -0.000) 0.879 5.547 ( -0.184 0.344 -0.000) 0.390 6.504 ( 0.006 -0.247 0.000) 0.247 9.478 ( -0.062 -0.219 0.000) 0.228 9.514 ( -0.108 -0.063 -0.000) 0.125 10.171 ( 0.400 0.208 0.000) 0.451 11.053 ( 0.673 -0.232 0.000) 0.711 11.820 ( -1.576 1.906 -0.000) 2.473 12.381 ( 1.266 1.269 -0.000) 1.793 ======================= Grid point 11 (10/92) ======================= q-point: (-0.02 0.27 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 16.108 0.000 9.250) 18.575 1.269 ( 15.493 -0.000 6.675) 16.870 1.975 ( -0.956 0.000 0.993) 1.379 2.035 ( -1.666 0.000 3.765) 4.117 2.059 ( 6.443 0.000 27.499) 28.244 2.199 ( 1.978 -0.000 0.835) 2.147 2.416 ( -4.808 0.000 -2.219) 5.296 2.516 ( -8.054 0.000 7.904) 11.285 2.528 ( 4.035 -0.000 -5.162) 6.552 2.601 ( 1.592 -0.000 -9.868) 9.996 2.875 ( -8.921 0.000 6.572) 11.080 3.065 ( 2.554 -0.000 -4.056) 4.793 3.167 ( 1.942 -0.000 -7.947) 8.180 3.251 ( 1.197 0.000 3.398) 3.603 3.314 ( -3.929 0.000 0.260) 3.938 3.675 ( -1.427 0.000 0.323) 1.463 3.813 ( 1.313 0.000 2.028) 2.416 3.846 ( 0.107 0.000 0.954) 0.960 3.932 ( 1.258 -0.000 -1.498) 1.956 4.106 ( -3.026 0.000 -0.973) 3.179 4.153 ( 0.256 -0.000 -6.341) 6.347 4.906 ( 1.269 -0.000 -18.432) 18.476 5.929 ( -0.453 0.000 9.494) 9.505 6.447 ( -0.227 -0.000 -2.858) 2.867 9.572 ( 0.182 0.000 4.933) 4.937 9.630 ( 0.549 0.000 5.396) 5.424 11.121 ( -11.665 0.000 21.371) 24.347 11.360 ( -1.860 0.000 12.336) 12.475 11.814 ( 1.855 -0.000 -1.011) 2.113 12.119 ( 0.899 -0.000 -11.497) 11.532 ======================= Grid point 12 (11/92) ======================= q-point: (-0.02 0.52 -0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 8.935 -6.245 2.743) 11.241 1.580 ( 7.610 1.807 5.004) 9.285 1.845 ( 0.436 -1.768 -4.387) 4.751 2.089 ( -0.057 4.982 4.579) 6.767 2.211 ( -1.377 1.136 -0.681) 1.910 2.238 ( 0.107 1.737 -1.954) 2.617 2.289 ( 0.011 -1.247 -6.008) 6.136 2.413 ( 2.996 3.167 2.506) 5.029 2.651 ( -4.272 -4.038 3.813) 7.007 2.770 ( 0.461 1.506 -5.026) 5.267 2.849 ( -2.374 -7.003 -2.205) 7.716 3.100 ( -4.454 4.383 4.918) 7.951 3.249 ( -1.508 0.264 0.989) 1.823 3.332 ( -0.644 3.238 0.770) 3.391 3.525 ( -3.009 -2.854 -14.767) 15.338 3.583 ( -3.929 0.248 15.081) 15.586 3.773 ( 0.634 1.041 -2.008) 2.349 3.824 ( -0.253 2.627 1.338) 2.959 3.967 ( 2.107 -3.806 2.878) 5.216 4.049 ( -0.140 -3.897 -2.379) 4.568 4.126 ( 3.626 2.284 1.571) 4.564 4.185 ( 1.951 1.175 -5.312) 5.780 6.258 ( -0.330 -0.200 6.436) 6.447 6.269 ( -0.585 0.241 -6.284) 6.316 9.752 ( 0.976 -0.283 1.145) 1.531 9.765 ( 0.619 0.254 -1.154) 1.334 11.572 ( -1.438 -3.344 -14.379) 14.833 11.672 ( 2.806 -0.135 -5.037) 5.767 11.707 ( 1.205 0.362 7.291) 7.399 11.786 ( -6.072 3.167 10.760) 12.754 ======================= Grid point 13 (12/92) ======================= q-point: (-0.03 -0.35 0.78) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( 5.539 -2.002 -4.159) 7.210 1.629 ( -3.231 -4.101 -2.994) 6.019 1.831 ( 6.384 5.900 -4.657) 9.861 2.078 ( -6.660 5.817 0.042) 8.842 2.216 ( 1.797 1.348 3.645) 4.282 2.256 ( 3.062 -1.629 -4.531) 5.706 2.313 ( 3.047 -3.035 4.523) 6.241 2.448 ( -3.228 2.109 2.517) 4.605 2.571 ( -3.002 -0.671 -5.791) 6.557 2.731 ( 1.138 -2.939 -1.939) 3.700 2.801 ( -0.298 -6.410 1.615) 6.617 3.087 ( -0.635 3.511 -2.125) 4.153 3.168 ( -0.126 0.326 -8.395) 8.403 3.263 ( -0.453 2.688 -2.807) 3.913 3.310 ( -1.315 2.377 0.752) 2.819 3.646 ( -3.112 -1.885 3.984) 5.395 3.790 ( 1.089 0.957 0.005) 1.449 3.847 ( -0.701 1.883 1.991) 2.829 3.932 ( -0.149 -3.392 -1.938) 3.910 4.063 ( 1.289 -0.336 -1.652) 2.122 4.088 ( 0.649 -0.550 -0.672) 1.084 4.525 ( 1.927 0.088 20.110) 20.203 6.110 ( -0.552 0.064 -8.270) 8.289 6.364 ( 0.045 -0.047 4.556) 4.557 9.695 ( 0.005 0.042 -5.838) 5.838 9.739 ( 0.616 -0.117 -4.150) 4.197 11.220 ( 0.935 -1.584 -19.030) 19.118 11.559 ( 1.623 -0.058 -10.027) 10.158 11.863 ( -0.578 0.053 3.653) 3.698 11.926 ( -3.081 1.396 14.038) 14.439 ======================= Grid point 15 (13/92) ======================= q-point: (-0.03 -0.10 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 7.648 6.092 -2.301) 10.044 1.434 ( 6.908 3.018 -23.049) 24.251 1.604 ( -0.768 -5.750 -5.096) 7.721 1.793 ( 2.721 -2.176 4.347) 5.571 2.054 ( -2.481 2.353 2.060) 3.992 2.165 ( 0.294 -0.599 -2.753) 2.833 2.193 ( -2.506 0.238 -4.797) 5.417 2.476 ( -2.287 -2.467 -0.607) 3.418 2.560 ( -0.217 0.502 -2.112) 2.181 2.831 ( 2.083 1.787 4.347) 5.140 2.864 ( -1.199 1.313 6.613) 6.848 3.072 ( -0.833 0.433 -2.328) 2.510 3.129 ( 0.040 -1.769 -0.366) 1.807 3.186 ( 0.257 0.329 1.384) 1.445 3.484 ( 1.096 1.290 6.516) 6.732 3.725 ( 0.378 -0.814 -2.235) 2.408 3.748 ( -1.889 1.368 -0.351) 2.359 3.830 ( 1.126 0.477 -3.056) 3.292 3.944 ( 0.769 -0.451 -1.367) 1.632 4.093 ( -2.552 -4.762 4.962) 7.335 4.156 ( -0.232 1.291 1.830) 2.252 5.240 ( 0.186 -0.086 15.161) 15.162 5.747 ( -0.257 0.160 -10.247) 10.251 6.483 ( -0.004 -0.122 1.596) 1.601 9.497 ( 0.026 -0.064 -2.516) 2.517 9.543 ( 0.076 -0.064 -3.280) 3.281 10.402 ( -1.461 -1.072 -19.970) 20.052 11.147 ( 0.362 0.050 -8.016) 8.024 11.843 ( -0.548 0.535 -2.278) 2.404 12.349 ( -0.023 0.761 6.811) 6.853 ======================= Grid point 16 (14/92) ======================= q-point: (-0.03 0.15 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( 12.889 5.849 2.766) 14.422 1.395 ( 10.725 1.407 23.032) 25.446 1.723 ( -1.502 -1.927 1.018) 2.647 1.797 ( -2.874 -3.755 -0.489) 4.754 2.061 ( 2.414 -1.629 -0.976) 3.071 2.173 ( -1.063 -0.330 2.240) 2.501 2.209 ( -2.825 -1.186 6.264) 6.973 2.432 ( -3.876 5.403 0.082) 6.650 2.567 ( -1.563 -0.777 3.109) 3.566 2.787 ( 4.344 2.517 -3.215) 5.961 2.860 ( 0.510 -0.505 -10.231) 10.256 3.114 ( 0.069 -4.446 2.417) 5.061 3.160 ( -2.046 -0.706 -1.007) 2.387 3.190 ( 0.340 -1.078 1.187) 1.639 3.443 ( 2.313 2.530 -6.665) 7.495 3.705 ( 0.084 2.885 -0.280) 2.900 3.748 ( -0.313 -1.583 2.771) 3.206 3.817 ( 0.869 0.985 2.964) 3.242 3.947 ( 0.373 -0.524 0.701) 0.952 4.076 ( -4.285 3.573 -0.161) 5.582 4.236 ( -2.711 -5.830 -7.298) 9.726 5.241 ( 0.066 -0.005 -14.875) 14.875 5.739 ( 0.029 0.578 10.228) 10.244 6.486 ( -0.189 -0.130 -1.609) 1.625 9.498 ( -0.077 -0.033 2.424) 2.426 9.544 ( -0.028 -0.044 3.312) 3.312 10.422 ( -3.555 -0.918 21.486) 21.797 11.149 ( 0.360 -0.209 8.183) 8.193 11.829 ( 0.407 0.795 2.182) 2.358 12.338 ( 1.234 0.352 -6.870) 6.989 ======================= Grid point 17 (15/92) ======================= q-point: (-0.03 0.40 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( 11.553 0.000 7.250) 13.639 1.548 ( 0.655 0.000 3.815) 3.871 1.979 ( 5.823 -0.000 -0.410) 5.838 2.050 ( -4.337 0.000 4.654) 6.362 2.265 ( -2.886 -0.000 -2.265) 3.669 2.290 ( 1.539 -0.000 0.541) 1.632 2.364 ( -6.226 0.000 4.649) 7.770 2.382 ( 1.314 -0.000 -10.610) 10.691 2.551 ( 5.368 -0.000 -1.921) 5.701 2.653 ( -3.741 0.000 6.495) 7.495 2.855 ( -7.083 0.000 7.515) 10.327 3.044 ( 5.158 -0.000 -9.026) 10.396 3.205 ( -0.246 0.000 14.630) 14.632 3.277 ( 0.838 0.000 1.447) 1.673 3.323 ( -0.319 0.000 1.990) 2.015 3.585 ( -1.102 -0.000 -4.305) 4.444 3.837 ( -0.691 0.000 0.173) 0.712 3.852 ( 0.001 -0.000 -0.525) 0.525 3.893 ( 0.567 -0.000 -2.061) 2.137 4.056 ( -1.038 -0.000 -1.263) 1.635 4.112 ( -0.044 0.000 2.175) 2.175 4.549 ( 0.204 -0.000 -19.426) 19.427 6.103 ( 0.078 0.000 8.450) 8.451 6.369 ( -0.339 -0.000 -4.565) 4.578 9.690 ( 0.421 0.000 5.730) 5.745 9.744 ( 0.147 0.000 4.208) 4.210 11.310 ( -7.656 0.000 18.545) 20.064 11.576 ( -0.031 0.000 10.326) 10.326 11.810 ( 2.949 -0.000 -6.508) 7.145 11.894 ( 1.615 -0.000 -11.968) 12.076 ======================= Grid point 18 (16/92) ======================= q-point: (-0.04 -0.46 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( -8.692 0.000 -1.295) 8.788 1.617 ( 3.278 -0.000 -1.610) 3.652 1.970 ( -8.946 0.000 0.864) 8.987 2.145 ( 4.292 -0.000 -4.761) 6.410 2.184 ( 1.442 0.000 5.319) 5.511 2.219 ( 1.750 -0.000 0.274) 1.771 2.297 ( -5.066 0.000 2.567) 5.679 2.438 ( 8.216 -0.000 -2.678) 8.641 2.560 ( -5.313 0.000 -2.341) 5.806 2.664 ( 4.959 -0.000 1.779) 5.268 2.878 ( -5.319 0.000 7.598) 9.275 3.002 ( 6.720 -0.000 -7.153) 9.814 3.293 ( -2.242 0.000 -0.287) 2.260 3.350 ( 2.440 -0.000 -0.239) 2.452 3.455 ( -1.086 0.000 10.051) 10.110 3.508 ( 3.356 -0.000 -10.479) 11.003 3.818 ( -1.419 0.000 1.097) 1.794 3.843 ( 0.825 -0.000 -0.668) 1.062 3.957 ( -1.194 -0.000 -6.420) 6.530 3.979 ( 1.000 0.000 6.567) 6.642 4.211 ( -1.736 -0.000 -9.685) 9.840 4.223 ( -0.540 0.000 11.081) 11.094 6.253 ( -0.052 -0.000 -6.697) 6.698 6.259 ( 0.484 0.000 6.603) 6.620 9.768 ( -0.650 -0.000 -1.431) 1.572 9.774 ( -0.029 0.000 1.435) 1.435 11.552 ( -2.495 0.000 16.281) 16.471 11.645 ( 6.219 -0.000 -15.693) 16.880 11.731 ( -2.280 0.000 7.676) 8.007 11.754 ( 0.098 -0.000 -7.654) 7.655 ======================= Grid point 19 (17/92) ======================= q-point: (-0.04 -0.21 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( -11.360 -4.198 -5.934) 13.487 1.563 ( -7.494 -4.292 -0.186) 8.638 1.848 ( 3.810 8.125 -4.068) 9.853 1.961 ( 1.695 -0.512 -6.242) 6.489 2.124 ( -0.456 3.078 -15.056) 15.374 2.230 ( -1.836 0.518 -3.182) 3.710 2.312 ( 3.391 1.049 -3.274) 4.829 2.454 ( 3.129 -3.843 -3.357) 5.985 2.627 ( -1.311 0.365 12.493) 12.567 2.638 ( 0.830 -1.749 -3.764) 4.233 2.759 ( -0.535 -3.495 -2.152) 4.139 3.098 ( 0.422 -0.485 2.424) 2.508 3.169 ( -2.947 3.707 0.146) 4.737 3.192 ( 1.957 4.292 1.868) 5.074 3.327 ( -1.098 -2.561 2.795) 3.947 3.687 ( 1.158 -3.382 1.754) 3.982 3.791 ( 0.309 1.734 -1.392) 2.245 3.856 ( -0.804 0.142 -0.508) 0.961 3.951 ( 0.078 -0.750 0.989) 1.244 4.069 ( 2.877 1.076 0.742) 3.160 4.116 ( 0.266 0.110 2.833) 2.847 4.918 ( -0.251 0.291 17.910) 17.914 5.930 ( -0.039 -0.374 -9.244) 9.252 6.441 ( 0.220 0.112 2.945) 2.956 9.575 ( -0.105 -0.059 -5.315) 5.316 9.637 ( -0.157 0.046 -5.712) 5.714 10.885 ( 6.689 1.596 -23.087) 24.089 11.351 ( -0.421 0.422 -11.408) 11.424 11.864 ( -1.384 -0.939 -0.630) 1.787 12.149 ( -1.091 -0.337 11.922) 11.976 ======================= Grid point 20 (18/92) ======================= q-point: (-0.04 0.04 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 131 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( -6.931 -1.318 -0.000) 7.055 1.333 ( -6.580 -8.650 0.000) 10.869 1.556 ( 0.581 6.689 -0.000) 6.714 1.880 ( -10.105 3.376 -0.000) 10.654 2.094 ( 4.218 -5.860 0.000) 7.220 2.105 ( 2.712 0.707 0.000) 2.803 2.137 ( 2.220 0.807 0.000) 2.362 2.468 ( 1.361 3.218 -0.000) 3.494 2.540 ( 1.319 -1.646 0.000) 2.109 2.868 ( -1.578 -2.087 0.000) 2.616 2.944 ( 0.086 -0.117 0.000) 0.145 3.079 ( 2.238 1.315 0.000) 2.596 3.092 ( -1.290 -1.134 0.000) 1.717 3.200 ( 0.045 0.586 -0.000) 0.588 3.564 ( -1.505 -1.470 0.000) 2.104 3.691 ( -0.083 0.403 -0.000) 0.412 3.746 ( 1.598 -1.239 0.000) 2.022 3.782 ( -1.009 0.202 -0.000) 1.029 3.930 ( -1.156 0.537 -0.000) 1.275 4.151 ( 3.684 6.239 -0.000) 7.246 4.178 ( -0.001 -2.338 0.000) 2.338 5.488 ( 0.092 0.119 -0.000) 0.151 5.549 ( 0.190 -0.176 0.000) 0.259 6.499 ( -0.017 0.126 -0.000) 0.127 9.474 ( -0.029 0.102 -0.000) 0.106 9.511 ( 0.020 0.040 -0.000) 0.045 10.181 ( -0.115 -0.105 0.000) 0.155 11.063 ( -0.209 -0.105 -0.000) 0.234 11.817 ( 0.917 -0.473 0.000) 1.032 12.418 ( -0.150 -0.686 0.000) 0.702 ======================= Grid point 21 (19/92) ======================= q-point: (-0.04 0.29 -0.71) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( -2.325 -1.360 1.770) 3.223 1.578 ( -0.119 6.332 0.959) 6.405 1.730 ( -7.218 -5.924 5.145) 10.662 2.042 ( 6.430 -0.173 17.606) 18.744 2.097 ( -0.181 -3.661 3.235) 4.889 2.241 ( -4.101 -0.975 4.447) 6.127 2.264 ( 1.124 0.402 3.016) 3.243 2.423 ( -0.464 4.148 3.259) 5.296 2.570 ( -1.939 0.413 -2.370) 3.090 2.706 ( 4.080 -0.838 -5.027) 6.528 2.813 ( 2.989 3.925 -0.806) 4.999 3.035 ( -4.258 0.217 -3.973) 5.828 3.195 ( 1.829 -2.636 1.906) 3.732 3.208 ( -0.032 -4.256 0.595) 4.297 3.360 ( 1.998 0.517 -5.080) 5.483 3.703 ( 2.402 1.703 -2.019) 3.570 3.783 ( -0.266 -0.798 0.943) 1.264 3.866 ( 0.301 1.177 0.581) 1.347 3.939 ( -1.008 -0.034 -0.731) 1.245 4.022 ( -1.734 -0.701 1.387) 2.328 4.105 ( -0.577 1.667 -2.635) 3.171 4.910 ( -1.071 0.064 -18.270) 18.301 5.937 ( 0.618 0.061 9.214) 9.235 6.437 ( -0.131 0.045 -2.917) 2.921 9.576 ( -0.012 0.018 5.480) 5.481 9.634 ( -0.445 0.081 5.670) 5.688 10.810 ( -0.733 1.495 22.318) 22.380 11.347 ( -0.885 -0.178 11.055) 11.091 11.887 ( 0.861 -0.083 0.925) 1.267 12.182 ( 2.063 -1.006 -11.505) 11.732 ======================= Grid point 23 (20/92) ======================= q-point: (-0.04 0.42 -0.71) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( -8.673 2.998 4.147) 10.070 1.628 ( -4.560 -4.769 0.126) 6.599 1.737 ( -1.396 2.614 6.576) 7.213 2.168 ( -2.680 -2.484 -1.562) 3.974 2.181 ( 2.339 -2.847 2.921) 4.702 2.235 ( 1.078 -1.538 -1.379) 2.330 2.252 ( -2.454 3.364 -2.643) 4.932 2.464 ( -1.165 -1.881 -1.151) 2.494 2.653 ( 4.164 1.904 4.345) 6.313 2.735 ( 1.383 0.351 -1.033) 1.761 2.841 ( 3.098 6.728 -3.134) 8.043 3.076 ( -0.900 -1.407 19.213) 19.286 3.182 ( 0.612 -3.957 -0.926) 4.110 3.283 ( 2.167 1.285 1.633) 3.002 3.347 ( 1.835 -4.849 -0.801) 5.246 3.728 ( 3.255 1.026 -1.400) 3.689 3.770 ( 0.246 -0.082 -1.975) 1.992 3.862 ( 0.878 -2.101 -2.081) 3.085 3.934 ( -0.166 3.102 1.755) 3.568 4.034 ( -1.391 0.155 2.248) 2.648 4.070 ( -1.030 1.603 0.428) 1.953 4.465 ( -3.739 0.731 -21.275) 21.613 6.125 ( 0.768 -0.288 8.148) 8.189 6.365 ( 0.122 0.169 -4.403) 4.408 9.692 ( -0.264 -0.200 5.626) 5.636 9.720 ( -1.140 0.256 4.074) 4.238 11.247 ( 3.027 4.516 18.461) 19.245 11.509 ( -2.953 0.405 9.132) 9.606 11.850 ( -1.414 -1.153 -4.834) 5.167 12.013 ( 4.775 -2.798 -11.699) 12.942 ======================= Grid point 24 (21/92) ======================= q-point: (-0.04 -0.33 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( -12.992 -0.000 -10.417) 16.652 1.420 ( -10.354 -0.000 -8.669) 13.504 1.919 ( -0.683 0.000 3.435) 3.503 2.094 ( 0.720 -0.000 -1.984) 2.110 2.225 ( -3.650 0.000 -1.139) 3.823 2.343 ( 4.461 0.000 4.642) 6.438 2.412 ( 2.473 0.000 8.133) 8.501 2.445 ( -4.621 0.000 2.604) 5.304 2.483 ( 4.810 -0.000 -10.096) 11.183 2.728 ( 3.205 -0.000 -9.633) 10.153 2.940 ( -4.223 0.000 9.132) 10.061 3.019 ( 8.027 -0.000 -7.262) 10.824 3.140 ( -3.799 -0.000 -9.408) 10.146 3.309 ( -0.614 -0.000 -2.702) 2.771 3.342 ( 4.441 -0.000 -3.734) 5.802 3.648 ( 3.719 0.000 3.609) 5.182 3.839 ( -0.427 -0.000 -0.734) 0.849 3.852 ( -0.156 0.000 0.884) 0.898 3.878 ( -1.070 0.000 2.092) 2.350 4.077 ( 1.276 0.000 2.303) 2.633 4.104 ( -0.678 0.000 -0.306) 0.744 4.520 ( -2.463 0.000 20.031) 20.182 6.107 ( 0.452 -0.000 -8.437) 8.450 6.377 ( 0.403 0.000 4.397) 4.416 9.679 ( -0.599 -0.000 -5.318) 5.351 9.733 ( -0.753 -0.000 -4.248) 4.314 11.466 ( 4.120 -0.000 -14.626) 15.195 11.600 ( 5.281 -0.000 -11.578) 12.726 11.753 ( -2.729 0.000 5.682) 6.303 11.869 ( -0.639 0.000 13.126) 13.142 ======================= Grid point 25 (22/92) ======================= q-point: (-0.04 -0.08 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( -13.795 -10.935 -3.454) 17.939 1.124 ( -14.247 -4.379 -17.986) 23.359 1.523 ( -17.483 -3.456 -14.862) 23.205 1.819 ( -0.400 10.792 -2.738) 11.141 2.063 ( 1.012 -1.215 2.103) 2.631 2.191 ( 0.714 0.891 -0.263) 1.172 2.349 ( 9.664 2.543 -6.412) 11.873 2.505 ( 1.866 -5.191 -0.110) 5.517 2.618 ( 1.530 2.868 0.442) 3.281 2.709 ( -1.875 -3.778 1.835) 4.600 2.872 ( 2.187 -0.776 6.981) 7.357 3.103 ( -0.276 4.420 -1.686) 4.739 3.161 ( -1.486 -0.279 3.442) 3.759 3.224 ( 2.716 2.592 -2.468) 4.493 3.403 ( -1.472 -2.554 5.454) 6.200 3.713 ( 0.180 -4.840 -0.946) 4.935 3.746 ( -0.777 1.417 -2.660) 3.112 3.795 ( -0.888 0.534 -2.884) 3.065 3.935 ( -0.465 0.349 -0.670) 0.887 4.151 ( 2.179 -1.393 1.113) 2.816 4.296 ( 2.857 5.556 11.101) 12.738 5.236 ( -0.408 0.080 15.401) 15.406 5.744 ( 0.344 -0.780 -10.204) 10.240 6.488 ( 0.058 0.239 1.530) 1.550 9.499 ( 0.023 0.110 -2.305) 2.308 9.543 ( -0.117 0.123 -2.988) 2.992 10.547 ( 9.108 4.279 -29.241) 30.924 11.137 ( -0.744 0.577 -8.029) 8.084 11.831 ( 0.630 -1.862 -0.830) 2.134 12.315 ( -0.995 -1.382 6.509) 6.728 ======================= Grid point 26 (23/92) ======================= q-point: (-0.04 0.17 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( -13.535 -5.909 6.977) 16.334 1.263 ( -8.031 -9.664 16.702) 20.901 1.555 ( -7.608 3.566 10.472) 13.426 1.666 ( -5.906 1.921 1.305) 6.346 2.113 ( 0.981 -3.668 -1.579) 4.112 2.168 ( 0.259 0.249 2.344) 2.371 2.297 ( 7.907 2.407 1.956) 8.494 2.511 ( 0.147 7.184 1.619) 7.366 2.572 ( 0.427 -1.305 -0.663) 1.525 2.809 ( 0.654 -5.014 -3.136) 5.950 2.896 ( 1.816 -1.776 -5.727) 6.265 3.064 ( -0.962 -0.592 1.532) 1.903 3.149 ( 0.833 1.587 -1.030) 2.067 3.192 ( 1.909 0.080 0.105) 1.914 3.450 ( -1.926 -2.180 -5.051) 5.829 3.717 ( -0.543 1.328 2.347) 2.750 3.788 ( -1.238 -0.182 2.264) 2.587 3.801 ( 1.207 -3.639 1.414) 4.086 3.928 ( -0.497 0.928 1.844) 2.124 4.091 ( -2.507 6.922 -3.539) 8.168 4.234 ( 6.201 1.041 -5.649) 8.453 5.232 ( -0.553 0.279 -15.821) 15.833 5.755 ( 0.351 -0.335 10.305) 10.316 6.483 ( -0.018 0.293 -1.526) 1.554 9.497 ( -0.054 0.177 2.509) 2.515 9.540 ( -0.188 0.170 2.925) 2.936 10.462 ( 4.253 4.189 24.279) 25.002 11.133 ( -0.956 -0.167 7.505) 7.568 11.865 ( 1.525 -1.465 0.987) 2.334 12.350 ( 0.029 -2.114 -6.177) 6.529 ======================= Grid point 27 (24/92) ======================= q-point: (-0.05 0.30 -0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( -7.405 -4.927 9.548) 13.049 1.313 ( -4.214 -16.907 2.976) 17.677 1.697 ( -1.077 9.685 7.521) 12.310 1.905 ( -4.645 0.895 29.969) 30.340 2.056 ( -1.936 -3.571 -2.399) 4.718 2.207 ( 0.511 -1.976 1.238) 2.387 2.385 ( -0.134 6.193 -4.062) 7.407 2.516 ( -2.876 -3.122 1.388) 4.466 2.598 ( 6.677 4.723 -0.809) 8.219 2.795 ( 1.038 -3.864 -0.911) 4.104 2.831 ( -1.310 2.044 -1.483) 2.845 3.072 ( 3.041 4.114 -1.998) 5.492 3.093 ( -0.598 -5.468 -1.630) 5.737 3.293 ( 2.144 -1.347 1.715) 3.059 3.384 ( 2.237 0.555 -0.577) 2.376 3.735 ( -1.119 1.667 1.035) 2.259 3.787 ( -2.000 -1.385 1.361) 2.788 3.853 ( 1.136 -4.371 1.263) 4.689 3.935 ( -1.346 -0.468 0.144) 1.432 4.024 ( 0.331 5.076 0.337) 5.098 4.188 ( 1.980 2.066 -6.313) 6.931 4.854 ( -1.507 0.961 -20.629) 20.706 5.954 ( 0.308 -0.545 9.458) 9.479 6.441 ( 0.044 0.368 -2.704) 2.729 9.571 ( -0.105 -0.130 5.075) 5.078 9.610 ( -0.598 0.339 4.818) 4.867 11.107 ( 6.680 11.921 22.771) 26.556 11.282 ( -1.715 0.768 9.886) 10.063 11.867 ( -0.064 -2.375 -2.827) 3.692 12.204 ( 0.926 -4.036 -9.101) 9.999 ======================= Grid point 28 (25/92) ======================= q-point: (-0.05 -0.45 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( -5.296 8.449 -3.276) 10.496 1.423 ( -6.396 -1.066 -8.130) 10.399 1.838 ( -0.407 2.653 4.902) 5.589 2.096 ( 0.887 -4.652 -2.809) 5.507 2.188 ( -1.754 1.036 -1.136) 2.332 2.266 ( 1.283 -3.281 3.289) 4.820 2.292 ( -0.692 -1.789 2.714) 3.324 2.351 ( -2.024 -1.891 1.939) 3.381 2.714 ( 0.703 0.575 -2.802) 2.945 2.765 ( 1.600 0.175 1.813) 2.425 2.912 ( 2.403 5.196 1.378) 5.888 3.161 ( 2.073 -3.939 -4.212) 6.128 3.300 ( 1.495 2.462 -1.506) 3.251 3.363 ( 2.973 -2.792 -1.581) 4.374 3.570 ( 1.131 1.751 15.732) 15.869 3.658 ( 2.724 -1.106 -15.562) 15.838 3.780 ( 1.510 -0.661 0.512) 1.726 3.837 ( 1.136 -2.733 -0.808) 3.068 3.923 ( -1.978 3.702 -2.586) 4.930 4.039 ( -3.661 0.994 1.750) 4.177 4.053 ( -0.449 0.289 2.250) 2.313 4.133 ( -2.839 -0.513 4.739) 5.548 6.265 ( 0.304 0.257 -6.266) 6.279 6.279 ( 0.402 -0.335 6.118) 6.140 9.733 ( -0.762 0.388 -0.778) 1.156 9.752 ( -0.565 -0.391 0.793) 1.049 11.584 ( -1.144 1.855 8.050) 8.340 11.627 ( -0.830 1.301 5.143) 5.369 11.682 ( -0.355 2.221 -1.064) 2.488 11.913 ( 5.131 -5.374 -9.856) 12.342 ======================= Grid point 29 (26/92) ======================= q-point: (-0.05 -0.20 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( -13.288 -0.000 -13.184) 18.718 0.945 ( -14.342 -0.000 -12.868) 19.269 1.922 ( -4.924 -0.000 -38.746) 39.058 1.994 ( 0.001 0.000 2.437) 2.437 2.051 ( 0.370 -0.000 -4.647) 4.662 2.165 ( -1.208 0.000 1.945) 2.289 2.451 ( -3.243 0.000 5.087) 6.033 2.476 ( 1.461 -0.000 -0.945) 1.740 2.576 ( -0.871 0.000 7.072) 7.126 2.725 ( 10.667 -0.000 0.275) 10.670 2.997 ( -3.663 0.000 6.684) 7.621 3.038 ( 5.975 -0.000 -5.316) 7.998 3.157 ( 0.275 0.000 6.626) 6.632 3.246 ( 0.865 -0.000 -4.849) 4.925 3.381 ( 2.333 -0.000 -1.267) 2.655 3.681 ( -0.761 -0.000 -2.105) 2.238 3.781 ( -1.495 -0.000 -2.903) 3.265 3.821 ( -2.358 0.000 -0.312) 2.378 3.908 ( -0.935 0.000 1.821) 2.047 4.131 ( -1.303 0.000 2.920) 3.198 4.172 ( 2.919 0.000 2.328) 3.734 4.877 ( -1.391 0.000 19.821) 19.869 5.940 ( 0.517 -0.000 -9.559) 9.573 6.451 ( 0.091 0.000 2.683) 2.684 9.568 ( -0.135 -0.000 -4.623) 4.625 9.618 ( -0.521 -0.000 -4.982) 5.009 11.245 ( 0.860 -0.000 -11.755) 11.787 11.532 ( 12.645 -0.000 -14.282) 19.075 11.782 ( -1.166 0.000 2.631) 2.878 12.107 ( -0.301 0.000 10.770) 10.774 ======================= Grid point 30 (27/92) ======================= q-point: (-0.05 0.05 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( -17.578 -4.823 -0.000) 18.227 0.618 ( -15.485 -14.081 0.000) 20.930 0.929 ( -20.452 -21.856 0.000) 29.933 1.757 ( -1.675 13.229 -0.000) 13.335 2.089 ( -0.419 -1.000 0.000) 1.084 2.195 ( 0.625 4.644 -0.000) 4.686 2.444 ( 6.545 -2.622 0.000) 7.051 2.505 ( -0.129 -2.117 0.000) 2.121 2.639 ( -2.167 -0.995 -0.000) 2.385 2.729 ( 1.329 -0.326 0.000) 1.369 2.954 ( -2.839 0.701 -0.000) 2.924 3.111 ( 6.709 -1.170 0.000) 6.810 3.187 ( -0.817 -1.050 0.000) 1.330 3.263 ( 2.813 5.077 -0.000) 5.804 3.410 ( -3.146 -0.689 -0.000) 3.220 3.680 ( -1.673 0.629 -0.000) 1.787 3.697 ( -1.024 -6.120 0.000) 6.205 3.746 ( 0.096 1.112 -0.000) 1.116 3.929 ( 0.306 0.702 -0.000) 0.766 4.161 ( -3.771 5.504 -0.000) 6.672 4.586 ( 6.874 5.708 -0.000) 8.935 5.487 ( -0.516 -0.059 -0.000) 0.520 5.552 ( 0.190 -0.496 0.000) 0.531 6.502 ( -0.111 0.248 -0.000) 0.272 9.479 ( 0.017 0.301 -0.000) 0.301 9.516 ( 0.076 0.111 -0.000) 0.135 10.164 ( -0.290 -0.306 0.000) 0.421 11.032 ( -1.472 0.527 -0.000) 1.563 11.871 ( 3.566 -3.266 0.000) 4.836 12.359 ( -0.820 -1.898 0.000) 2.067 ======================= Grid point 31 (28/92) ======================= q-point: (-0.06 0.19 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 0.000 -10.033 14.691) 17.790 0.703 ( 0.000 -32.329 2.603) 32.434 1.000 ( 0.000 -4.513 44.671) 44.899 1.790 ( -0.000 13.629 5.071) 14.542 2.058 ( 0.000 -0.631 -2.369) 2.452 2.224 ( -0.000 0.835 -1.982) 2.151 2.480 ( -0.000 0.245 -1.454) 1.474 2.563 ( 0.000 -3.481 -2.267) 4.154 2.694 ( 0.000 -2.950 -2.513) 3.875 2.732 ( -0.000 9.879 8.766) 13.208 2.930 ( -0.000 6.082 -0.017) 6.082 3.118 ( 0.000 -1.367 -5.099) 5.279 3.203 ( -0.000 0.351 -2.158) 2.187 3.261 ( 0.000 -0.910 -0.573) 1.075 3.394 ( 0.000 -1.030 1.462) 1.788 3.681 ( 0.000 -5.522 1.061) 5.623 3.702 ( 0.000 -0.057 3.048) 3.049 3.755 ( -0.000 0.539 0.943) 1.086 3.929 ( -0.000 0.053 -0.775) 0.777 4.074 ( -0.000 2.865 1.533) 3.249 4.366 ( 0.000 -6.718 -11.890) 13.656 5.220 ( -0.000 0.329 -16.328) 16.331 5.749 ( 0.000 -0.245 10.729) 10.731 6.488 ( -0.000 0.252 -1.344) 1.367 9.500 ( 0.000 0.169 2.183) 2.190 9.539 ( 0.000 0.164 2.329) 2.335 11.050 ( -0.000 31.133 35.761) 47.414 11.077 ( 0.000 -0.812 6.918) 6.965 11.889 ( 0.000 -2.681 -3.473) 4.387 12.293 ( 0.000 -2.370 -5.651) 6.128 ======================= Grid point 32 (29/92) ======================= q-point: (-0.06 0.44 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( 0.000 -0.421 10.400) 10.408 1.327 ( 0.000 -14.337 2.521) 14.556 1.842 ( -0.000 9.954 6.793) 12.051 1.978 ( 0.000 -5.117 -2.116) 5.537 2.147 ( 0.000 -2.617 2.363) 3.526 2.260 ( -0.000 2.545 1.375) 2.892 2.288 ( -0.000 4.246 -4.631) 6.283 2.493 ( -0.000 4.212 -11.744) 12.477 2.657 ( 0.000 -4.926 8.873) 10.149 2.788 ( -0.000 1.137 -2.536) 2.779 2.967 ( 0.000 -1.280 15.940) 15.992 3.077 ( 0.000 -8.529 0.316) 8.535 3.140 ( -0.000 7.892 8.242) 11.411 3.339 ( 0.000 -3.177 1.721) 3.613 3.435 ( -0.000 3.526 0.753) 3.605 3.728 ( 0.000 -0.278 -0.416) 0.500 3.778 ( 0.000 -0.824 0.477) 0.952 3.897 ( 0.000 -4.535 1.300) 4.718 3.937 ( 0.000 -0.751 0.949) 1.211 4.026 ( -0.000 3.234 -1.552) 3.588 4.107 ( -0.000 2.932 -3.332) 4.438 4.376 ( -0.000 1.898 -24.292) 24.366 6.134 ( 0.000 -0.527 8.172) 8.189 6.376 ( -0.000 0.403 -4.125) 4.145 9.675 ( 0.000 -0.491 4.935) 4.959 9.697 ( 0.000 0.534 4.090) 4.125 11.434 ( 0.000 0.733 8.681) 8.712 11.541 ( -0.000 10.737 13.704) 17.410 11.771 ( 0.000 -1.592 -5.422) 5.651 12.029 ( 0.000 -6.407 -10.050) 11.918 ======================= Grid point 33 (30/92) ======================= q-point: (-0.06 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( -0.000 17.650 -10.616) 20.596 1.115 ( -0.000 1.992 -13.639) 13.783 1.923 ( -0.000 1.139 4.130) 4.284 2.039 ( 0.000 -9.442 -5.464) 10.909 2.124 ( -0.000 0.451 -0.719) 0.849 2.296 ( 0.000 -1.191 2.502) 2.772 2.367 ( 0.000 -4.583 4.839) 6.664 2.543 ( 0.000 0.116 11.060) 11.061 2.584 ( -0.000 2.596 -16.485) 16.688 2.796 ( -0.000 2.674 0.603) 2.741 2.945 ( -0.000 0.797 -14.424) 14.446 2.973 ( 0.000 -1.182 2.445) 2.716 3.264 ( -0.000 5.224 -1.717) 5.498 3.291 ( 0.000 -7.390 -5.847) 9.423 3.471 ( -0.000 -0.179 -3.034) 3.040 3.712 ( -0.000 1.345 0.935) 1.638 3.786 ( 0.000 -1.522 -0.699) 1.675 3.829 ( -0.000 2.128 -1.759) 2.761 3.902 ( -0.000 2.772 0.048) 2.773 4.073 ( 0.000 -1.661 2.384) 2.905 4.144 ( 0.000 -1.065 3.218) 3.390 4.405 ( 0.000 -1.021 23.954) 23.976 6.126 ( -0.000 0.311 -8.216) 8.222 6.383 ( 0.000 -0.316 4.100) 4.112 9.667 ( -0.000 0.341 -4.737) 4.749 9.706 ( -0.000 -0.378 -4.219) 4.236 11.448 ( -0.000 -0.615 -9.891) 9.910 11.676 ( 0.000 -1.535 1.795) 2.362 11.797 ( 0.000 -5.372 -6.620) 8.525 11.919 ( -0.000 4.663 12.010) 12.884 ======================= Grid point 34 (31/92) ======================= q-point: (-0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.161 ( -0.000 -0.000 -11.931) 11.931 0.403 ( -0.000 -0.000 -19.910) 19.910 0.965 ( -0.000 -0.000 -48.006) 48.006 1.955 ( -0.000 -0.000 -4.364) 4.364 2.054 ( 0.000 0.000 2.362) 2.362 2.221 ( 0.000 0.000 3.526) 3.526 2.456 ( -0.000 -0.000 -1.317) 1.317 2.484 ( 0.000 0.000 1.939) 1.939 2.703 ( 0.000 0.000 7.085) 7.085 2.946 ( 0.000 0.000 2.958) 2.958 3.013 ( -0.000 -0.000 -4.635) 4.635 3.093 ( 0.000 0.000 6.372) 6.372 3.150 ( -0.000 -0.000 -4.546) 4.546 3.252 ( 0.000 0.000 3.410) 3.410 3.374 ( -0.000 -0.000 -1.489) 1.489 3.616 ( -0.000 -0.000 -2.329) 2.329 3.698 ( -0.000 -0.000 -2.964) 2.964 3.764 ( -0.000 -0.000 -0.382) 0.382 3.929 ( 0.000 0.000 1.118) 1.118 4.101 ( -0.000 -0.000 -1.344) 1.344 4.246 ( 0.000 0.000 1.537) 1.537 5.223 ( 0.000 0.000 16.224) 16.224 5.747 ( -0.000 -0.000 -10.701) 10.701 6.490 ( 0.000 0.000 1.328) 1.328 9.501 ( -0.000 -0.000 -2.063) 2.063 9.540 ( -0.000 -0.000 -2.362) 2.362 11.069 ( -0.000 -0.000 -7.083) 7.083 11.543 ( -0.000 -0.000 -5.695) 5.695 11.811 ( 0.000 0.000 1.026) 1.026 12.269 ( 0.000 0.000 5.934) 5.934 ======================= Grid point 35 (32/92) ======================= q-point: (-0.07 0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.385 ( 18.552 -0.000 -0.000) 18.552 0.416 ( 19.723 -0.000 -0.000) 19.723 0.723 ( 34.050 -0.000 -0.000) 34.050 1.916 ( 0.838 -0.000 -0.000) 0.838 2.078 ( -0.191 0.000 0.000) 0.191 2.249 ( -1.361 0.000 0.000) 1.361 2.410 ( -5.295 0.000 0.000) 5.295 2.516 ( -2.545 0.000 0.000) 2.545 2.554 ( 4.977 -0.000 -0.000) 4.977 2.761 ( -3.952 0.000 0.000) 3.952 2.962 ( 1.633 -0.000 -0.000) 1.633 3.075 ( -1.871 0.000 0.000) 1.871 3.176 ( 1.453 -0.000 -0.000) 1.453 3.326 ( -2.795 0.000 0.000) 2.795 3.439 ( 0.739 -0.000 -0.000) 0.739 3.611 ( 1.578 -0.000 -0.000) 1.578 3.687 ( 1.896 -0.000 -0.000) 1.896 3.757 ( -0.512 0.000 0.000) 0.512 3.940 ( 0.033 -0.000 -0.000) 0.033 4.223 ( -3.630 0.000 0.000) 3.630 4.671 ( -4.360 0.000 0.000) 4.360 5.475 ( -0.108 0.000 0.000) 0.108 5.547 ( -0.138 0.000 0.000) 0.138 6.505 ( 0.125 -0.000 -0.000) 0.125 9.482 ( -0.043 0.000 0.000) 0.043 9.517 ( -0.095 0.000 0.000) 0.095 10.161 ( 0.324 -0.000 -0.000) 0.324 11.051 ( 0.234 -0.000 -0.000) 0.234 11.812 ( -0.647 0.000 0.000) 0.647 12.340 ( 1.034 -0.000 -0.000) 1.034 ======================= Grid point 36 (33/92) ======================= q-point: (-0.07 0.32 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 6.704 -15.467 10.198) 19.702 1.018 ( 13.488 -9.245 9.972) 19.153 1.900 ( 0.230 9.346 9.818) 13.557 1.922 ( 4.199 1.871 31.862) 32.192 2.013 ( 0.846 -0.616 -2.596) 2.799 2.180 ( 0.558 -1.321 -0.229) 1.452 2.453 ( 2.115 -0.386 -3.615) 4.207 2.491 ( 1.283 1.549 -6.196) 6.515 2.654 ( -1.736 -6.784 -3.424) 7.795 2.694 ( -8.307 1.878 4.208) 9.499 2.918 ( 0.556 6.375 -1.194) 6.509 3.036 ( 1.158 -0.695 -3.590) 3.835 3.129 ( -4.727 2.069 -0.352) 5.171 3.280 ( 1.150 -1.093 1.339) 2.076 3.382 ( -3.906 -0.445 0.846) 4.021 3.727 ( 1.360 -3.816 1.197) 4.224 3.771 ( 1.065 0.788 1.915) 2.328 3.811 ( 1.424 0.420 1.290) 1.967 3.922 ( 0.946 -1.001 -0.897) 1.643 4.101 ( 0.544 2.923 -1.442) 3.305 4.192 ( -2.471 -1.192 -4.680) 5.424 4.870 ( 1.412 0.641 -20.045) 20.105 5.945 ( -0.413 -0.420 9.487) 9.505 6.448 ( -0.078 0.277 -2.691) 2.706 9.569 ( 0.129 -0.104 4.752) 4.755 9.616 ( 0.544 0.233 4.934) 4.970 11.239 ( -2.364 1.140 12.761) 13.028 11.400 ( -7.442 11.179 16.650) 21.391 11.818 ( 0.229 -2.714 -2.880) 3.964 12.135 ( -0.095 -2.827 -10.280) 10.662 ======================= Grid point 37 (34/92) ======================= q-point: (-0.07 -0.43 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 4.678 -5.548 -4.622) 8.604 1.355 ( 4.678 5.548 4.622) 8.604 1.947 ( 0.542 -8.320 -3.811) 9.168 1.947 ( 0.542 8.320 3.811) 9.168 2.209 ( 0.334 1.478 -2.565) 2.980 2.209 ( 0.334 -1.478 2.565) 2.980 2.316 ( 0.988 -1.416 -4.408) 4.734 2.316 ( 0.988 1.416 4.408) 4.734 2.734 ( -0.439 1.670 -1.813) 2.504 2.734 ( -0.439 -1.670 1.813) 2.504 3.053 ( -2.311 -7.582 -1.714) 8.109 3.053 ( -2.311 7.582 1.714) 8.109 3.325 ( -3.078 -0.996 -1.016) 3.391 3.325 ( -3.078 0.996 1.016) 3.391 3.620 ( -0.946 -2.394 -18.473) 18.652 3.620 ( -0.946 2.394 18.473) 18.652 3.790 ( -1.815 0.872 -0.897) 2.205 3.790 ( -1.815 -0.872 0.897) 2.205 3.992 ( 2.535 0.483 -3.339) 4.221 3.992 ( 2.535 -0.483 3.339) 4.221 4.106 ( 1.864 -0.253 -4.330) 4.721 4.106 ( 1.864 0.253 4.330) 4.721 6.272 ( -0.345 0.417 -6.229) 6.253 6.272 ( -0.345 -0.417 6.229) 6.253 9.743 ( 0.670 0.540 -0.788) 1.167 9.743 ( 0.670 -0.540 0.788) 1.167 11.617 ( 1.957 -1.484 -6.785) 7.216 11.617 ( 1.957 1.484 6.785) 7.216 11.786 ( -3.370 -7.292 -10.664) 13.351 11.786 ( -3.370 7.292 10.664) 13.351 ======================= Grid point 41 (35/92) ======================= q-point: (-0.08 0.21 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 17.764 -0.000 4.119) 18.235 1.085 ( 16.377 0.000 16.669) 23.368 1.486 ( 18.874 0.000 17.361) 25.644 1.963 ( -0.778 0.000 3.020) 3.118 2.042 ( -0.777 -0.000 -2.147) 2.283 2.199 ( -0.958 -0.000 -0.683) 1.176 2.361 ( -7.857 0.000 7.139) 10.616 2.445 ( -6.278 0.000 -0.022) 6.278 2.627 ( 2.911 -0.000 -4.124) 5.048 2.688 ( -1.429 0.000 2.662) 3.021 2.865 ( -2.167 -0.000 -7.390) 7.701 3.156 ( 1.364 -0.000 -4.401) 4.607 3.166 ( 1.517 0.000 5.383) 5.592 3.252 ( -3.215 0.000 -0.409) 3.241 3.374 ( 1.192 -0.000 -6.203) 6.316 3.655 ( 0.526 0.000 1.258) 1.364 3.763 ( 2.062 0.000 2.612) 3.328 3.799 ( -0.897 0.000 3.695) 3.802 3.943 ( 0.892 -0.000 -0.182) 0.910 4.121 ( -4.714 0.000 -0.543) 4.745 4.360 ( -0.563 -0.000 -13.617) 13.629 5.236 ( 0.370 -0.000 -15.013) 15.017 5.734 ( -0.319 0.000 10.372) 10.377 6.491 ( -0.085 -0.000 -1.537) 1.540 9.500 ( -0.053 0.000 2.211) 2.212 9.545 ( 0.087 0.000 3.010) 3.012 10.594 ( -12.206 0.000 31.169) 33.473 11.146 ( 0.071 0.000 8.498) 8.498 11.810 ( 0.190 0.000 0.916) 0.936 12.302 ( 1.456 -0.000 -6.617) 6.775 ======================= Grid point 42 (36/92) ======================= q-point: (-0.08 0.46 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 10.306 -7.556 9.429) 15.881 1.451 ( 10.590 -2.714 7.409) 13.206 1.913 ( -0.276 0.490 -2.200) 2.270 2.014 ( -1.350 6.339 2.850) 7.079 2.220 ( 2.877 0.509 1.188) 3.154 2.310 ( -0.806 2.415 -5.169) 5.762 2.389 ( 0.853 3.662 1.044) 3.902 2.431 ( -2.012 -0.553 -7.800) 8.074 2.553 ( -3.777 -5.455 5.819) 8.825 2.814 ( -1.871 -7.187 9.668) 12.191 2.891 ( 2.030 4.623 -4.744) 6.928 3.014 ( -3.105 0.310 1.119) 3.315 3.121 ( 1.476 0.847 10.830) 10.963 3.306 ( -3.064 3.150 2.902) 5.267 3.325 ( -1.598 -0.522 2.768) 3.238 3.692 ( -3.454 -4.196 -3.925) 6.704 3.805 ( 0.567 2.142 0.270) 2.232 3.827 ( -0.247 2.049 -1.849) 2.771 3.918 ( 0.965 -2.742 -0.075) 2.908 4.085 ( 0.493 1.937 0.626) 2.095 4.098 ( -0.530 -1.510 -1.703) 2.337 4.509 ( 2.537 1.070 -20.400) 20.585 6.110 ( -0.479 -0.318 8.350) 8.370 6.374 ( -0.354 0.216 -4.400) 4.419 9.682 ( 0.552 -0.233 5.367) 5.401 9.731 ( 0.827 0.218 4.216) 4.302 11.443 ( -5.779 2.777 15.467) 16.743 11.564 ( -1.631 2.933 10.984) 11.486 11.777 ( 2.358 -2.139 -5.174) 6.075 11.890 ( -0.494 -2.226 -13.084) 13.281 ======================= Grid point 43 (37/92) ======================= q-point: (-0.08 -0.29 0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( 8.267 3.069 -8.316) 12.121 1.513 ( 7.876 4.940 -2.252) 9.566 1.838 ( -0.504 -6.773 -5.948) 9.029 2.010 ( -1.436 6.697 2.376) 7.249 2.202 ( 1.399 -1.381 -0.629) 2.064 2.262 ( 0.851 -2.467 1.434) 2.978 2.323 ( 1.216 -3.595 1.377) 4.037 2.439 ( -0.909 0.739 5.603) 5.724 2.642 ( -3.443 3.193 -4.740) 6.672 2.783 ( 0.762 -4.795 -0.561) 4.887 2.930 ( -1.823 0.214 -1.197) 2.191 3.024 ( -1.767 3.042 -5.487) 6.518 3.123 ( 1.435 1.310 -9.386) 9.585 3.267 ( -2.956 0.485 -2.192) 3.712 3.320 ( -2.195 -0.773 -0.779) 2.454 3.754 ( -4.337 -0.667 2.569) 5.085 3.774 ( 0.066 -0.097 1.685) 1.689 3.810 ( 0.501 1.788 1.811) 2.593 3.965 ( 1.132 1.629 -1.513) 2.494 4.037 ( 0.411 -2.518 -1.740) 3.088 4.109 ( 0.351 -0.878 0.919) 1.319 4.485 ( 2.954 -1.308 21.088) 21.334 6.118 ( -0.592 0.421 -8.205) 8.237 6.370 ( -0.238 -0.265 4.403) 4.418 9.687 ( 0.420 0.300 -5.493) 5.517 9.726 ( 0.993 -0.329 -4.143) 4.273 11.354 ( -5.883 -6.092 -17.341) 19.299 11.523 ( 2.286 -1.258 -9.889) 10.227 11.819 ( 2.042 2.046 4.879) 5.671 11.948 ( -2.893 3.681 12.536) 13.382 ======================= Grid point 44 (38/92) ======================= q-point: (-0.09 -0.16 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 226 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( 5.902 4.323 -3.994) 8.335 1.633 ( 8.287 2.519 -1.141) 8.736 1.712 ( -1.121 -5.872 -4.643) 7.569 1.995 ( -5.443 3.715 -0.772) 6.635 2.067 ( 0.187 -1.663 -18.614) 18.689 2.223 ( 2.330 0.050 -2.254) 3.242 2.287 ( -1.346 -1.434 -5.476) 5.819 2.495 ( -2.781 -0.927 -1.826) 3.453 2.592 ( 3.738 -2.488 4.700) 6.501 2.676 ( -4.156 2.176 1.966) 5.087 2.832 ( 1.317 2.559 -3.318) 4.393 3.076 ( 0.623 -3.621 6.157) 7.170 3.135 ( 0.446 1.171 -1.647) 2.070 3.155 ( -1.323 1.632 0.109) 2.103 3.359 ( 0.309 0.816 4.997) 5.072 3.728 ( -1.720 -0.071 1.464) 2.260 3.774 ( -0.188 0.156 -1.197) 1.222 3.852 ( 0.576 0.665 0.943) 1.290 3.985 ( 0.538 1.598 -1.895) 2.536 4.001 ( -1.068 -3.852 2.750) 4.852 4.128 ( -0.049 -0.117 0.803) 0.813 4.913 ( 0.635 -0.253 18.156) 18.169 5.936 ( -0.274 0.206 -9.097) 9.103 6.438 ( -0.049 -0.109 2.926) 2.928 9.576 ( 0.063 0.028 -5.402) 5.402 9.636 ( 0.303 -0.089 -5.707) 5.716 10.847 ( -2.901 -2.212 -22.815) 23.105 11.345 ( 0.738 -0.106 -11.219) 11.244 11.881 ( 0.267 0.680 -0.849) 1.120 12.161 ( -0.542 0.970 11.840) 11.892 ======================= Grid point 45 (39/92) ======================= q-point: (-0.09 0.09 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 8.888 1.107 0.000) 8.957 1.178 ( 13.152 6.676 0.000) 14.750 1.718 ( -1.987 -8.626 0.000) 8.852 1.852 ( 4.902 3.541 0.000) 6.048 2.076 ( 3.654 -1.681 0.000) 4.022 2.118 ( -4.585 -0.589 -0.000) 4.623 2.150 ( -2.559 -0.472 -0.000) 2.603 2.432 ( -4.242 5.450 -0.000) 6.907 2.534 ( -0.896 -0.757 0.000) 1.173 2.826 ( 4.480 1.973 0.000) 4.895 2.997 ( -0.517 -4.158 0.000) 4.190 3.077 ( 2.697 0.494 0.000) 2.742 3.121 ( -3.391 -2.934 0.000) 4.485 3.207 ( -0.574 -0.190 -0.000) 0.605 3.524 ( 2.601 2.125 -0.000) 3.359 3.707 ( -0.599 -1.077 0.000) 1.232 3.709 ( 0.813 2.613 -0.000) 2.737 3.777 ( 0.706 0.662 -0.000) 0.968 3.939 ( 0.363 -0.799 0.000) 0.878 4.079 ( -4.510 4.873 -0.000) 6.640 4.322 ( -4.765 -7.655 0.000) 9.017 5.481 ( -0.180 0.746 -0.000) 0.767 5.546 ( 0.097 0.117 -0.000) 0.152 6.502 ( -0.174 -0.140 0.000) 0.223 9.476 ( -0.135 -0.095 -0.000) 0.165 9.512 ( -0.088 -0.003 -0.000) 0.088 10.179 ( 0.286 0.072 0.000) 0.295 11.063 ( 0.318 -0.096 0.000) 0.332 11.804 ( -0.031 0.768 -0.000) 0.769 12.408 ( 1.279 0.356 0.000) 1.328 ======================= Grid point 46 (40/92) ======================= q-point: (-0.09 0.34 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( 14.185 -0.000 6.853) 15.754 1.515 ( 6.219 -0.000 -0.667) 6.255 1.951 ( 0.217 0.000 8.012) 8.015 1.961 ( -5.836 0.000 4.292) 7.245 2.141 ( 0.529 0.000 13.193) 13.203 2.235 ( 1.095 0.000 3.534) 3.700 2.324 ( -2.648 0.000 1.271) 2.937 2.412 ( -2.596 0.000 9.125) 9.487 2.609 ( 2.639 -0.000 -2.117) 3.383 2.628 ( 0.604 -0.000 -12.821) 12.836 2.730 ( -2.887 0.000 3.592) 4.608 3.091 ( -0.247 -0.000 -2.044) 2.059 3.236 ( -1.747 0.000 2.378) 2.950 3.244 ( 3.902 -0.000 -9.392) 10.171 3.274 ( 0.384 0.000 3.072) 3.096 3.646 ( -0.400 -0.000 -1.978) 2.018 3.827 ( -0.133 0.000 1.075) 1.083 3.836 ( -0.751 0.000 1.821) 1.970 3.958 ( 1.193 -0.000 -1.855) 2.205 4.052 ( -2.440 0.000 1.219) 2.728 4.134 ( -1.860 -0.000 -5.553) 5.856 4.922 ( 0.109 -0.000 -17.775) 17.775 5.926 ( 0.172 0.000 9.398) 9.400 6.442 ( -0.289 -0.000 -2.956) 2.970 9.575 ( 0.120 0.000 5.275) 5.277 9.637 ( 0.095 0.000 5.705) 5.706 10.901 ( -8.266 0.000 23.110) 24.544 11.356 ( 0.153 0.000 11.500) 11.501 11.854 ( 1.889 -0.000 0.507) 1.956 12.146 ( 1.784 -0.000 -11.885) 12.018 ======================= Grid point 47 (41/92) ======================= q-point: (-0.09 0.59 -0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 8.177 -4.729 1.494) 9.563 1.652 ( -2.041 -2.797 0.863) 3.568 1.904 ( 6.153 5.021 -2.552) 8.342 2.041 ( -5.544 8.351 3.840) 10.734 2.197 ( 1.386 -1.248 -0.985) 2.110 2.230 ( -1.199 0.153 -1.883) 2.238 2.328 ( 3.516 -2.358 -2.691) 5.017 2.414 ( -3.637 2.086 2.128) 4.702 2.619 ( 2.356 -5.093 4.933) 7.471 2.705 ( -4.970 -2.709 -4.490) 7.225 2.885 ( 4.255 -1.158 -5.996) 7.443 2.989 ( -5.639 1.584 6.329) 8.623 3.261 ( 2.118 2.166 1.000) 3.190 3.310 ( -1.950 3.504 -0.602) 4.055 3.480 ( -0.407 -1.811 -10.111) 10.280 3.511 ( -2.873 -0.094 10.115) 10.516 3.795 ( 1.265 1.272 -0.913) 2.013 3.816 ( -0.671 1.945 0.959) 2.270 4.007 ( 1.755 -4.361 3.169) 5.669 4.037 ( -1.085 -4.486 -2.936) 5.470 4.185 ( 2.035 2.464 2.682) 4.172 4.206 ( 0.008 1.955 -4.054) 4.501 6.254 ( -0.019 -0.079 6.537) 6.537 6.258 ( -0.401 0.086 -6.470) 6.483 9.769 ( 0.565 -0.126 1.424) 1.537 9.774 ( 0.127 0.065 -1.426) 1.433 11.565 ( 1.232 -1.290 -16.148) 16.246 11.630 ( -4.876 1.439 15.647) 16.452 11.735 ( 1.842 -0.365 -7.622) 7.850 11.751 ( 0.239 0.320 7.691) 7.701 ======================= Grid point 48 (42/92) ======================= q-point: (-0.10 -0.28 -0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( -9.137 -3.366 -7.496) 12.288 1.602 ( -2.557 -4.849 -3.462) 6.483 1.920 ( -0.036 5.539 -1.943) 5.870 1.977 ( 0.265 5.079 -1.032) 5.190 2.239 ( 0.615 1.392 2.485) 2.914 2.332 ( 0.246 1.257 -3.042) 3.301 2.365 ( 2.465 -2.016 -2.834) 4.263 2.382 ( 0.510 -0.176 10.881) 10.894 2.527 ( -1.347 -1.046 -3.143) 3.576 2.768 ( 2.147 -7.742 -3.496) 8.761 2.847 ( 4.403 0.610 -4.795) 6.538 3.033 ( -3.816 1.400 7.621) 8.637 3.183 ( -1.676 1.881 -13.996) 14.221 3.233 ( 1.110 2.719 -3.158) 4.312 3.317 ( 0.688 1.100 -0.204) 1.313 3.629 ( 1.633 -3.437 4.414) 5.828 3.805 ( 0.421 1.775 -0.344) 1.856 3.833 ( -0.607 1.897 2.498) 3.194 3.930 ( -0.211 -3.115 -0.913) 3.253 4.085 ( 0.752 0.044 -1.308) 1.509 4.094 ( -0.063 -0.215 -0.023) 0.225 4.541 ( -0.425 0.720 19.860) 19.878 6.104 ( 0.021 -0.178 -8.368) 8.370 6.368 ( 0.272 0.095 4.558) 4.567 9.692 ( -0.354 -0.111 -5.745) 5.757 9.743 ( -0.233 0.052 -4.198) 4.205 11.295 ( 6.271 1.513 -18.594) 19.681 11.570 ( -0.417 0.483 -10.375) 10.395 11.826 ( -2.333 -1.487 6.081) 6.681 11.893 ( -0.751 -0.013 12.278) 12.301 ======================= Grid point 50 (43/92) ======================= q-point: (-0.10 0.22 -0.65) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( -1.278 -1.275 5.843) 6.116 1.471 ( 0.279 1.015 19.575) 19.604 1.593 ( -8.177 -3.932 3.601) 9.762 1.720 ( -2.810 3.091 -2.185) 4.714 2.102 ( 3.319 -1.506 -0.282) 3.656 2.147 ( -1.406 1.028 3.377) 3.800 2.234 ( 2.525 -2.142 1.322) 3.565 2.399 ( 0.403 2.834 0.554) 2.916 2.558 ( 0.238 0.789 1.243) 1.492 2.851 ( 1.439 -0.145 -4.892) 5.102 2.889 ( 2.471 -0.903 -6.997) 7.475 3.100 ( -1.058 -0.826 -0.011) 1.342 3.132 ( -0.552 -2.778 1.195) 3.074 3.194 ( -0.035 -0.408 1.311) 1.373 3.487 ( 1.495 0.714 -6.575) 6.781 3.719 ( 0.034 -0.297 0.942) 0.988 3.758 ( 2.510 0.092 0.801) 2.636 3.822 ( -0.386 1.809 3.529) 3.985 3.927 ( -2.566 0.484 1.302) 2.918 4.015 ( -1.184 2.829 -0.542) 3.114 4.195 ( -0.982 -1.976 -5.132) 5.586 5.238 ( -0.342 0.094 -15.100) 15.105 5.746 ( 0.526 0.254 10.355) 10.371 6.482 ( -0.193 0.044 -1.596) 1.608 9.496 ( -0.129 0.056 2.553) 2.557 9.542 ( -0.177 0.047 3.259) 3.265 10.386 ( -0.297 0.631 18.569) 18.582 11.150 ( -0.252 -0.222 7.983) 7.990 11.848 ( 1.400 -0.030 2.374) 2.756 12.364 ( 1.228 -0.711 -6.616) 6.766 ======================= Grid point 52 (44/92) ======================= q-point: (-0.10 0.47 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( -7.412 0.000 2.078) 7.698 1.584 ( 6.405 0.000 4.344) 7.739 1.912 ( -8.415 0.000 4.824) 9.700 2.120 ( 5.793 -0.000 1.260) 5.929 2.224 ( -1.386 0.000 1.682) 2.180 2.261 ( -2.293 -0.000 -2.568) 3.443 2.275 ( -2.180 -0.000 -2.730) 3.494 2.476 ( 6.509 -0.000 -2.913) 7.131 2.577 ( -3.679 0.000 3.880) 5.347 2.661 ( 5.204 -0.000 -1.869) 5.530 2.751 ( -2.835 0.000 4.734) 5.518 3.119 ( 0.009 0.000 1.450) 1.450 3.171 ( 1.368 0.000 7.265) 7.392 3.287 ( -2.378 0.000 0.951) 2.561 3.350 ( 3.760 -0.000 1.405) 4.014 3.622 ( 4.057 -0.000 -3.460) 5.332 3.811 ( -1.703 0.000 0.008) 1.703 3.850 ( -0.165 0.000 0.877) 0.893 3.910 ( 1.217 -0.000 -2.008) 2.348 4.030 ( -1.592 0.000 -0.512) 1.673 4.101 ( -0.976 0.000 3.225) 3.369 4.527 ( -2.303 -0.000 -19.766) 19.899 6.111 ( 0.679 0.000 8.310) 8.338 6.364 ( -0.114 -0.000 -4.564) 4.565 9.696 ( 0.075 0.000 5.863) 5.864 9.738 ( -0.692 0.000 4.138) 4.195 11.204 ( -2.442 0.000 19.140) 19.295 11.558 ( -1.817 0.000 9.854) 10.021 11.863 ( 1.366 -0.000 -3.706) 3.950 11.941 ( 3.652 -0.000 -13.818) 14.293 ======================= Grid point 53 (45/92) ======================= q-point: (-0.11 -0.39 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( -10.116 0.000 -3.848) 10.823 1.585 ( -6.551 -0.000 -6.929) 9.535 1.843 ( -2.680 0.000 4.438) 5.184 2.121 ( -1.050 -0.000 -1.413) 1.760 2.221 ( -2.834 0.000 1.373) 3.149 2.253 ( 1.580 0.000 3.731) 4.051 2.313 ( 5.727 -0.000 1.908) 6.036 2.448 ( -5.417 0.000 -2.623) 6.019 2.600 ( 6.680 -0.000 -3.454) 7.520 2.770 ( 5.019 -0.000 1.792) 5.329 2.785 ( -3.101 0.000 5.706) 6.495 3.145 ( 6.550 -0.000 -5.230) 8.382 3.260 ( -1.284 -0.000 -0.737) 1.481 3.359 ( -0.320 -0.000 -1.917) 1.943 3.494 ( 3.778 0.000 13.294) 13.820 3.584 ( 4.054 -0.000 -14.244) 14.810 3.795 ( -0.630 0.000 2.552) 2.629 3.852 ( 0.117 -0.000 -0.705) 0.715 3.929 ( -1.545 -0.000 -5.914) 6.112 3.994 ( 0.384 0.000 6.142) 6.154 4.154 ( -3.700 -0.000 -6.660) 7.619 4.193 ( -2.341 0.000 10.590) 10.845 6.256 ( 0.289 -0.000 -6.564) 6.570 6.271 ( 0.650 0.000 6.350) 6.383 9.750 ( -1.040 -0.000 -1.147) 1.548 9.768 ( -0.533 0.000 1.160) 1.276 11.538 ( 0.782 0.000 15.276) 15.296 11.667 ( -3.598 0.000 7.902) 8.683 11.713 ( -1.401 -0.000 -10.257) 10.352 11.818 ( 7.679 -0.000 -10.990) 13.407 ======================= Grid point 54 (46/92) ======================= q-point: (-0.11 -0.14 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( -12.382 -9.447 -7.932) 17.478 1.315 ( -14.451 -4.828 -6.176) 16.441 1.891 ( 0.892 9.240 -3.799) 10.030 2.013 ( 1.343 -1.087 1.066) 2.030 2.044 ( -6.193 1.388 -27.666) 28.385 2.199 ( -1.278 0.081 -1.404) 1.900 2.425 ( 6.438 2.463 1.601) 7.076 2.507 ( 0.626 -2.032 0.379) 2.160 2.587 ( -0.557 -0.122 2.623) 2.685 2.632 ( 0.008 -6.266 1.946) 6.561 2.847 ( 6.471 2.318 -4.403) 8.163 3.073 ( -1.690 0.173 2.652) 3.149 3.099 ( -2.505 2.511 4.753) 5.930 3.269 ( 3.500 3.475 -1.669) 5.207 3.315 ( 0.623 -3.137 1.809) 3.674 3.727 ( 1.644 -4.608 0.088) 4.893 3.790 ( -0.538 1.898 -1.439) 2.442 3.834 ( -1.150 1.209 -0.942) 1.916 3.943 ( -0.844 -1.150 0.617) 1.555 4.112 ( -0.400 3.354 3.876) 5.141 4.133 ( 3.016 -1.266 2.799) 4.305 4.901 ( -1.344 0.530 18.644) 18.700 5.935 ( 0.448 -0.525 -9.324) 9.350 6.445 ( 0.188 0.225 2.850) 2.865 9.572 ( -0.173 -0.085 -5.028) 5.032 9.629 ( -0.597 0.161 -5.375) 5.410 11.075 ( 11.037 4.840 -22.592) 25.605 11.338 ( -0.360 1.623 -11.504) 11.624 11.835 ( -1.291 -1.899 0.972) 2.494 12.136 ( -0.242 -1.743 11.264) 11.401 ======================= Grid point 55 (47/92) ======================= q-point: (-0.11 0.11 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 131 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( -14.492 -3.449 -0.000) 14.896 1.143 ( -11.610 -11.819 0.000) 16.568 1.477 ( -8.687 3.834 -0.000) 9.496 1.675 ( -7.196 -0.988 -0.000) 7.263 2.112 ( -0.508 3.414 -0.000) 3.452 2.144 ( 0.594 -5.746 0.000) 5.776 2.288 ( 9.713 -0.032 0.000) 9.713 2.486 ( 0.037 6.521 -0.000) 6.521 2.579 ( 1.328 -0.797 0.000) 1.549 2.843 ( -0.144 -4.996 0.000) 4.998 2.971 ( 3.449 0.185 0.000) 3.454 3.039 ( -3.833 -1.381 -0.000) 4.074 3.145 ( 3.649 1.412 0.000) 3.913 3.203 ( 0.277 0.104 0.000) 0.296 3.512 ( -3.364 -2.505 -0.000) 4.194 3.686 ( -0.506 0.959 -0.000) 1.084 3.748 ( -1.986 0.752 -0.000) 2.124 3.791 ( 2.078 -3.788 0.000) 4.321 3.908 ( -0.521 1.456 -0.000) 1.546 4.128 ( -3.203 6.378 -0.000) 7.137 4.306 ( 8.636 3.394 0.000) 9.279 5.489 ( -0.217 0.583 -0.000) 0.622 5.556 ( 0.407 -0.484 0.000) 0.633 6.499 ( -0.065 0.288 -0.000) 0.295 9.473 ( -0.067 0.287 -0.000) 0.295 9.512 ( 0.048 0.113 -0.000) 0.123 10.176 ( -0.259 -0.295 0.000) 0.393 11.054 ( -0.632 -0.347 -0.000) 0.721 11.852 ( 2.461 -1.274 0.000) 2.771 12.412 ( -0.367 -1.895 0.000) 1.931 ======================= Grid point 56 (48/92) ======================= q-point: (-0.11 0.36 -0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( -10.859 -0.202 3.106) 11.297 1.583 ( -5.647 -1.274 7.462) 9.444 1.618 ( 0.507 -1.358 1.111) 1.826 2.004 ( -4.974 -0.620 22.055) 22.618 2.161 ( -3.066 -0.729 1.682) 3.572 2.237 ( 6.027 -1.729 0.628) 6.302 2.279 ( 0.523 -0.600 0.223) 0.826 2.410 ( 0.791 4.309 2.446) 5.017 2.574 ( 1.548 0.245 1.353) 2.071 2.787 ( 3.488 -1.238 -4.526) 5.847 2.856 ( 0.410 -0.642 -0.445) 0.882 2.962 ( -1.874 4.121 -5.927) 7.459 3.195 ( -0.518 -3.345 0.170) 3.389 3.247 ( 3.070 -1.712 3.103) 4.689 3.392 ( 1.001 -3.037 -4.048) 5.158 3.729 ( -0.717 0.612 0.724) 1.189 3.809 ( 2.866 -0.314 -1.579) 3.287 3.876 ( 0.609 0.838 1.299) 1.662 3.917 ( -0.926 2.258 1.314) 2.772 3.990 ( -1.505 -0.890 1.282) 2.168 4.102 ( 0.410 3.067 -4.035) 5.085 4.877 ( -1.956 0.449 -19.597) 19.700 5.952 ( 0.716 -0.215 9.304) 9.334 6.435 ( -0.029 0.184 -2.811) 2.817 9.575 ( -0.083 -0.036 5.492) 5.492 9.620 ( -0.810 0.185 5.235) 5.301 10.841 ( 3.182 4.552 22.587) 23.260 11.318 ( -1.789 -0.125 9.970) 10.130 11.899 ( 0.339 -0.961 -0.414) 1.100 12.229 ( 2.405 -2.109 -9.851) 10.358 ======================= Grid point 57 (49/92) ======================= q-point: (-0.12 0.49 -0.63) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( -5.354 3.022 4.844) 7.828 1.529 ( -3.750 -4.707 -2.323) 6.451 1.718 ( -1.009 4.145 7.332) 8.483 2.107 ( -2.804 -3.205 1.186) 4.421 2.193 ( -0.027 2.362 4.393) 4.988 2.218 ( -0.887 3.726 -1.987) 4.315 2.272 ( 1.321 -8.813 -1.029) 8.971 2.436 ( -1.059 1.104 -7.083) 7.247 2.720 ( 2.378 -1.083 3.915) 4.707 2.768 ( 1.231 -0.447 -3.029) 3.300 2.907 ( 2.692 5.847 -1.312) 6.569 3.062 ( -0.486 -0.534 25.336) 25.347 3.197 ( 0.825 -4.423 -0.192) 4.503 3.331 ( 1.969 2.901 -0.216) 3.513 3.388 ( 1.967 -4.680 -0.182) 5.080 3.731 ( -0.548 0.235 1.171) 1.314 3.818 ( 1.132 -1.396 -1.428) 2.296 3.894 ( 2.673 -1.130 -2.046) 3.551 3.930 ( 0.069 3.329 0.383) 3.352 4.010 ( -0.914 -0.743 2.500) 2.764 4.047 ( -1.143 3.005 -0.569) 3.265 4.384 ( -3.718 1.472 -23.698) 24.033 6.138 ( 0.505 -0.404 8.108) 8.134 6.368 ( 0.118 0.240 -4.211) 4.220 9.686 ( -0.250 -0.316 5.293) 5.309 9.698 ( -0.912 0.346 4.004) 4.121 11.318 ( 3.200 6.663 17.574) 19.065 11.451 ( -2.406 0.641 8.218) 8.587 11.820 ( -1.265 -1.536 -6.226) 6.536 12.101 ( 3.338 -4.001 -9.220) 10.590 ======================= Grid point 58 (50/92) ======================= q-point: (-0.12 -0.26 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( -9.124 -0.000 -13.868) 16.600 1.200 ( -9.415 -0.000 -12.630) 15.753 1.915 ( -0.041 0.000 4.188) 4.188 2.108 ( 0.916 -0.000 -0.907) 1.289 2.161 ( -2.310 -0.000 -1.431) 2.717 2.352 ( -3.800 0.000 4.201) 5.665 2.431 ( 3.674 0.000 4.831) 6.069 2.460 ( 1.507 0.000 4.143) 4.408 2.549 ( 1.584 -0.000 -15.817) 15.896 2.756 ( -0.550 -0.000 -2.491) 2.551 2.909 ( 1.349 -0.000 -1.349) 1.908 3.078 ( -2.244 -0.000 -2.105) 3.077 3.143 ( 3.396 -0.000 -4.993) 6.038 3.334 ( 3.115 -0.000 -3.994) 5.065 3.423 ( 3.027 -0.000 -4.384) 5.328 3.697 ( 0.682 0.000 1.226) 1.403 3.825 ( -0.661 -0.000 -1.622) 1.751 3.834 ( -1.612 -0.000 -1.212) 2.017 3.859 ( -0.367 0.000 2.981) 3.004 4.092 ( -0.386 0.000 1.651) 1.696 4.117 ( 2.513 0.000 3.454) 4.272 4.457 ( -3.288 0.000 21.881) 22.126 6.118 ( 0.471 -0.000 -8.307) 8.320 6.384 ( 0.254 0.000 4.182) 4.189 9.668 ( -0.439 -0.000 -4.859) 4.878 9.717 ( -0.698 -0.000 -4.268) 4.325 11.469 ( -1.231 -0.000 -10.978) 11.047 11.701 ( -2.094 0.000 5.504) 5.889 11.773 ( 8.140 -0.000 -10.730) 13.468 11.867 ( 0.319 0.000 13.260) 13.264 ======================= Grid point 60 (51/92) ======================= q-point: (-0.12 0.24 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( -10.588 -7.343 8.458) 15.413 1.108 ( -7.411 -7.776 28.578) 30.530 1.384 ( -5.594 -13.686 6.470) 16.139 1.576 ( -3.727 7.632 3.759) 9.288 2.102 ( -1.408 -2.178 -1.736) 3.121 2.172 ( 0.345 1.053 3.508) 3.679 2.432 ( 3.271 4.939 -1.723) 6.170 2.529 ( -0.117 4.187 -0.404) 4.208 2.571 ( 3.350 -0.527 1.329) 3.642 2.834 ( 0.871 -6.370 -1.374) 6.575 2.890 ( -2.961 0.857 -3.979) 5.033 3.099 ( 4.202 1.900 -0.185) 4.616 3.153 ( 0.059 -1.935 -3.658) 4.138 3.254 ( 3.234 -0.457 1.944) 3.801 3.411 ( -1.780 -0.804 -1.892) 2.719 3.704 ( -0.523 1.251 2.307) 2.677 3.740 ( -2.305 0.169 2.512) 3.414 3.826 ( 0.297 -5.190 1.245) 5.346 3.927 ( 0.208 0.470 0.776) 0.931 4.029 ( -2.980 6.204 -0.912) 6.943 4.350 ( 4.415 2.759 -9.492) 10.826 5.219 ( -0.640 0.462 -16.456) 16.475 5.758 ( -0.083 -0.361 10.546) 10.553 6.482 ( -0.044 0.334 -1.438) 1.477 9.496 ( -0.037 0.250 2.502) 2.515 9.536 ( -0.171 0.225 2.460) 2.476 10.565 ( 5.141 9.867 30.361) 32.336 11.111 ( -1.122 -0.554 6.890) 7.003 11.901 ( 1.803 -1.710 -0.932) 2.654 12.350 ( -0.025 -3.014 -5.364) 6.153 ======================= Grid point 61 (52/92) ======================= q-point: (-0.12 0.38 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 0.000 -4.911 11.558) 12.558 1.270 ( 0.000 -21.232 1.754) 21.304 1.686 ( -0.000 11.128 8.562) 14.041 1.851 ( 0.000 0.806 33.386) 33.396 2.032 ( 0.000 -2.780 -2.984) 4.078 2.213 ( 0.000 -2.237 0.773) 2.367 2.385 ( -0.000 6.295 -5.034) 8.061 2.478 ( 0.000 -4.296 1.906) 4.699 2.707 ( -0.000 4.807 -8.917) 10.130 2.756 ( -0.000 2.369 6.132) 6.574 2.831 ( 0.000 -2.736 -1.577) 3.158 3.086 ( 0.000 -6.207 -1.869) 6.482 3.113 ( -0.000 5.462 -1.630) 5.700 3.312 ( 0.000 -3.384 0.897) 3.501 3.416 ( -0.000 2.262 1.479) 2.702 3.720 ( -0.000 0.994 0.869) 1.321 3.763 ( 0.000 -1.309 1.612) 2.077 3.859 ( 0.000 -5.423 2.067) 5.803 3.922 ( 0.000 0.019 0.287) 0.287 4.029 ( -0.000 4.600 1.013) 4.710 4.210 ( -0.000 2.501 -7.275) 7.693 4.837 ( -0.000 1.030 -21.424) 21.449 5.957 ( 0.000 -0.523 9.657) 9.672 6.442 ( -0.000 0.386 -2.644) 2.672 9.570 ( 0.000 -0.150 4.993) 4.996 9.604 ( 0.000 0.370 4.594) 4.608 11.188 ( -0.000 15.630 22.542) 27.431 11.257 ( 0.000 -0.452 9.069) 9.081 11.867 ( 0.000 -2.346 -3.818) 4.481 12.214 ( 0.000 -4.501 -8.431) 9.558 ======================= Grid point 62 (53/92) ======================= q-point: (-0.12 -0.37 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( -0.000 9.722 -3.135) 10.215 1.352 ( -0.000 -0.297 -9.984) 9.989 1.833 ( -0.000 2.426 5.221) 5.758 2.112 ( 0.000 -6.645 -1.141) 6.742 2.166 ( -0.000 1.400 -2.678) 3.022 2.273 ( -0.000 1.597 -2.804) 3.227 2.279 ( 0.000 -3.402 4.796) 5.880 2.336 ( 0.000 -4.324 7.016) 8.242 2.715 ( -0.000 0.393 -2.856) 2.883 2.790 ( 0.000 -0.075 0.747) 0.751 2.936 ( -0.000 3.910 1.050) 4.048 3.187 ( 0.000 -3.131 -4.192) 5.232 3.308 ( -0.000 4.532 -2.397) 5.126 3.408 ( 0.000 -3.312 -2.074) 3.908 3.578 ( 0.000 1.016 18.013) 18.041 3.681 ( 0.000 -2.503 -14.315) 14.532 3.826 ( -0.000 -0.564 -9.635) 9.652 3.833 ( 0.000 -0.555 1.781) 1.866 3.913 ( -0.000 3.336 -1.044) 3.495 3.976 ( 0.000 -1.275 5.977) 6.111 4.062 ( -0.000 1.891 5.530) 5.844 4.091 ( 0.000 -0.365 1.664) 1.703 6.269 ( -0.000 0.270 -6.187) 6.193 6.284 ( 0.000 -0.363 6.059) 6.070 9.725 ( -0.000 0.425 -0.606) 0.741 9.746 ( 0.000 -0.440 0.624) 0.763 11.565 ( -0.000 1.247 6.930) 7.042 11.617 ( 0.000 -0.209 -1.313) 1.329 11.685 ( -0.000 5.039 5.924) 7.777 11.969 ( 0.000 -6.056 -8.862) 10.733 ======================= Grid point 63 (54/92) ======================= q-point: (-0.12 -0.12 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( -0.000 -0.000 -17.342) 17.342 0.775 ( -0.000 -0.000 -17.590) 17.590 1.868 ( -0.000 -0.000 -42.390) 42.390 1.994 ( 0.000 0.000 3.088) 3.088 2.056 ( -0.000 -0.000 -5.175) 5.175 2.152 ( 0.000 0.000 2.994) 2.994 2.413 ( 0.000 0.000 4.998) 4.998 2.489 ( -0.000 -0.000 -1.601) 1.601 2.567 ( 0.000 0.000 6.129) 6.129 2.887 ( 0.000 0.000 2.293) 2.293 2.922 ( 0.000 0.000 10.317) 10.317 3.099 ( -0.000 -0.000 -3.976) 3.976 3.161 ( 0.000 0.000 5.452) 5.452 3.265 ( -0.000 -0.000 -6.491) 6.491 3.405 ( -0.000 -0.000 -1.661) 1.661 3.667 ( -0.000 -0.000 -2.428) 2.428 3.764 ( -0.000 -0.000 -3.266) 3.266 3.782 ( -0.000 -0.000 -1.423) 1.423 3.898 ( 0.000 0.000 1.918) 1.918 4.116 ( 0.000 0.000 0.204) 0.204 4.205 ( 0.000 0.000 2.488) 2.488 4.860 ( 0.000 0.000 20.648) 20.648 5.946 ( -0.000 -0.000 -9.581) 9.581 6.452 ( 0.000 0.000 2.592) 2.592 9.567 ( -0.000 -0.000 -4.497) 4.497 9.612 ( -0.000 -0.000 -4.793) 4.793 11.247 ( -0.000 -0.000 -10.293) 10.293 11.690 ( -0.000 -0.000 -8.641) 8.641 11.769 ( 0.000 0.000 3.339) 3.339 12.105 ( 0.000 0.000 10.402) 10.402 ======================= Grid point 64 (55/92) ======================= q-point: (-0.12 0.13 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.210 ( 0.000 -10.722 -0.000) 10.722 0.336 ( 0.000 -16.923 -0.000) 16.923 0.727 ( 0.000 -37.254 -0.000) 37.254 1.737 ( -0.000 14.270 0.000) 14.270 2.086 ( 0.000 -0.814 -0.000) 0.814 2.201 ( -0.000 5.282 0.000) 5.282 2.518 ( 0.000 -4.205 -0.000) 4.205 2.526 ( 0.000 -0.491 -0.000) 0.491 2.578 ( 0.000 -8.117 -0.000) 8.117 2.735 ( -0.000 3.733 0.000) 3.733 2.920 ( -0.000 2.404 0.000) 2.404 3.177 ( 0.000 -1.757 -0.000) 1.757 3.249 ( -0.000 3.661 0.000) 3.661 3.263 ( -0.000 1.461 0.000) 1.461 3.379 ( 0.000 -1.391 -0.000) 1.391 3.661 ( -0.000 0.474 0.000) 0.474 3.669 ( 0.000 -6.953 -0.000) 6.953 3.748 ( -0.000 1.474 0.000) 1.474 3.937 ( -0.000 0.219 0.000) 0.219 4.055 ( -0.000 3.067 0.000) 3.067 4.681 ( -0.000 4.790 0.000) 4.790 5.470 ( -0.000 0.567 0.000) 0.567 5.554 ( 0.000 -0.549 -0.000) 0.549 6.501 ( -0.000 0.231 0.000) 0.231 9.479 ( -0.000 0.329 0.000) 0.329 9.516 ( -0.000 0.130 0.000) 0.130 10.161 ( 0.000 -0.341 -0.000) 0.341 11.004 ( 0.000 -0.968 -0.000) 0.968 11.939 ( 0.000 -0.265 -0.000) 0.265 12.350 ( 0.000 -2.095 -0.000) 2.095 ======================= Grid point 69 (56/92) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 17.844 -0.000 -0.000) 17.844 0.796 ( 16.920 -0.000 -0.000) 16.920 1.370 ( 28.018 -0.000 -0.000) 28.018 1.931 ( -0.213 0.000 0.000) 0.213 2.065 ( -1.060 0.000 0.000) 1.060 2.210 ( -2.373 0.000 0.000) 2.373 2.269 ( -7.796 0.000 0.000) 7.796 2.445 ( -4.153 0.000 0.000) 4.153 2.640 ( -6.528 0.000 0.000) 6.528 2.678 ( 6.273 -0.000 -0.000) 6.273 3.009 ( 2.803 -0.000 -0.000) 2.803 3.054 ( -0.318 0.000 0.000) 0.318 3.205 ( 1.038 -0.000 -0.000) 1.038 3.250 ( -4.366 0.000 0.000) 4.366 3.462 ( 1.543 -0.000 -0.000) 1.543 3.641 ( 1.280 -0.000 -0.000) 1.280 3.733 ( 2.258 -0.000 -0.000) 2.258 3.742 ( -0.905 0.000 0.000) 0.905 3.945 ( 0.494 -0.000 -0.000) 0.494 4.127 ( -5.332 0.000 0.000) 5.332 4.550 ( -7.036 0.000 0.000) 7.036 5.472 ( -0.109 0.000 0.000) 0.109 5.544 ( -0.088 0.000 0.000) 0.088 6.506 ( -0.017 0.000 0.000) 0.017 9.480 ( -0.112 0.000 0.000) 0.112 9.514 ( -0.137 0.000 0.000) 0.137 10.169 ( 0.459 -0.000 -0.000) 0.459 11.057 ( 0.356 -0.000 -0.000) 0.356 11.798 ( -0.573 0.000 0.000) 0.573 12.368 ( 1.669 -0.000 -0.000) 1.669 ======================= Grid point 71 (57/92) ======================= q-point: (-0.14 -0.36 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( 7.763 -5.007 -3.801) 9.989 1.488 ( 7.763 5.007 3.801) 9.989 1.945 ( -1.176 -7.814 -4.382) 9.036 1.945 ( -1.176 7.814 4.382) 9.036 2.212 ( 0.077 -0.119 -1.888) 1.893 2.212 ( 0.077 0.119 1.888) 1.893 2.344 ( 1.632 -3.734 -3.493) 5.368 2.344 ( 1.632 3.734 3.493) 5.368 2.724 ( -0.687 2.822 -3.986) 4.932 2.724 ( -0.687 -2.822 3.986) 4.932 2.990 ( -3.359 -6.875 -3.866) 8.573 2.990 ( -3.359 6.875 3.866) 8.573 3.268 ( -1.869 -1.365 -0.984) 2.515 3.268 ( -1.869 1.365 0.984) 2.515 3.569 ( -3.531 -1.428 -16.189) 16.631 3.569 ( -3.531 1.428 16.189) 16.631 3.779 ( 0.419 -1.677 -1.082) 2.040 3.779 ( 0.419 1.677 1.082) 2.040 4.044 ( 2.365 -0.908 -1.827) 3.123 4.044 ( 2.365 0.908 1.827) 3.123 4.143 ( 1.403 -0.330 -9.033) 9.147 4.143 ( 1.403 0.330 9.033) 9.147 6.263 ( -0.446 0.309 -6.442) 6.465 6.263 ( -0.446 -0.309 6.442) 6.465 9.759 ( 0.808 0.372 -1.157) 1.459 9.759 ( 0.808 -0.372 1.157) 1.459 11.644 ( -0.961 -3.309 -9.798) 10.387 11.644 ( -0.961 3.309 9.798) 10.387 11.724 ( -0.807 -2.342 -7.019) 7.444 11.724 ( -0.807 2.342 7.019) 7.444 ======================= Grid point 75 (58/92) ======================= q-point: (-0.15 0.28 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( 15.662 -0.000 3.480) 16.044 1.381 ( 11.754 0.000 22.156) 25.080 1.708 ( -0.788 -0.000 -1.331) 1.547 1.889 ( -6.742 0.000 2.683) 7.256 2.069 ( 4.203 -0.000 -0.529) 4.236 2.176 ( -1.584 0.000 2.154) 2.674 2.219 ( -3.225 0.000 6.702) 7.437 2.367 ( -1.794 0.000 0.051) 1.795 2.574 ( -2.942 0.000 3.141) 4.304 2.759 ( 4.785 -0.000 -3.915) 6.182 2.866 ( 1.207 -0.000 -10.876) 10.942 3.163 ( -1.296 -0.000 -3.222) 3.472 3.187 ( -2.222 0.000 1.475) 2.667 3.194 ( 0.775 0.000 5.352) 5.407 3.414 ( 2.644 -0.000 -7.266) 7.732 3.669 ( 1.475 -0.000 -0.529) 1.567 3.778 ( -1.074 0.000 3.862) 4.008 3.793 ( 0.598 0.000 2.086) 2.170 3.965 ( 1.134 -0.000 0.313) 1.176 4.026 ( -4.565 0.000 1.086) 4.693 4.297 ( -4.387 -0.000 -8.922) 9.942 5.241 ( 0.041 -0.000 -14.616) 14.616 5.732 ( 0.218 0.000 10.282) 10.284 6.487 ( -0.264 -0.000 -1.618) 1.640 9.499 ( -0.119 0.000 2.370) 2.373 9.545 ( -0.072 0.000 3.328) 3.329 10.432 ( -4.554 0.000 22.142) 22.605 11.152 ( 0.274 0.000 8.302) 8.307 11.820 ( 0.888 0.000 2.152) 2.328 12.335 ( 1.764 -0.000 -6.855) 7.078 ======================= Grid point 77 (59/92) ======================= q-point: (-0.15 -0.22 0.65) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( 5.140 2.335 -7.513) 9.398 1.669 ( 5.994 1.127 -1.884) 6.383 1.811 ( -1.794 -4.832 -4.841) 7.071 1.952 ( -3.086 4.375 2.531) 5.922 2.217 ( 0.395 -0.889 2.136) 2.347 2.292 ( 0.922 -2.198 -4.903) 5.452 2.358 ( 2.502 -1.529 5.131) 5.910 2.412 ( -1.961 1.782 3.742) 4.585 2.569 ( -2.783 1.698 -5.517) 6.408 2.786 ( -0.127 -3.112 -6.473) 7.183 2.902 ( -0.743 -0.031 8.873) 8.904 3.007 ( -0.189 1.902 -3.538) 4.022 3.162 ( 1.831 -0.045 -10.742) 10.897 3.214 ( -1.866 1.190 -4.538) 5.049 3.297 ( -0.407 -0.582 1.804) 1.939 3.669 ( -2.609 0.163 4.861) 5.520 3.784 ( 0.271 -0.360 -0.100) 0.461 3.817 ( 0.212 0.604 1.968) 2.069 3.980 ( 0.335 0.677 -2.719) 2.822 4.043 ( 0.150 -1.127 -2.592) 2.830 4.115 ( 0.196 -0.260 0.813) 0.876 4.528 ( 1.099 -0.467 20.436) 20.471 6.108 ( -0.273 0.167 -8.258) 8.264 6.366 ( -0.114 -0.097 4.550) 4.553 9.694 ( 0.186 0.106 -5.787) 5.791 9.741 ( 0.430 -0.116 -4.175) 4.199 11.258 ( -2.716 -2.229 -18.782) 19.107 11.562 ( 1.126 -0.324 -10.314) 10.380 11.855 ( 1.172 1.117 4.034) 4.347 11.900 ( -1.511 0.950 14.017) 14.130 ======================= Grid point 79 (60/92) ======================= q-point: (-0.16 0.16 -0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( -4.815 -0.748 -0.000) 4.873 1.401 ( 6.795 1.832 0.000) 7.038 1.565 ( -10.260 -7.296 -0.000) 12.590 1.777 ( -7.471 5.738 -0.000) 9.420 2.095 ( -0.574 0.339 -0.000) 0.666 2.122 ( 3.173 0.725 0.000) 3.255 2.217 ( 4.983 -3.951 0.000) 6.359 2.392 ( 0.397 2.401 -0.000) 2.433 2.545 ( 1.218 0.804 0.000) 1.459 2.898 ( 1.950 -1.048 0.000) 2.214 2.982 ( -0.554 -2.133 0.000) 2.204 3.082 ( 0.360 -1.723 0.000) 1.761 3.118 ( 0.522 -1.523 0.000) 1.610 3.184 ( -0.932 1.055 -0.000) 1.408 3.570 ( 1.450 0.541 0.000) 1.548 3.692 ( -0.753 -0.391 -0.000) 0.849 3.755 ( 3.596 0.339 0.000) 3.612 3.771 ( -1.330 0.834 -0.000) 1.570 3.911 ( -3.101 1.126 -0.000) 3.299 4.025 ( -0.426 4.758 -0.000) 4.777 4.254 ( -1.593 -3.412 0.000) 3.766 5.479 ( -0.096 0.664 -0.000) 0.670 5.552 ( 0.472 -0.131 0.000) 0.490 6.498 ( -0.216 0.040 -0.000) 0.219 9.472 ( -0.199 0.051 -0.000) 0.205 9.510 ( -0.041 0.051 -0.000) 0.066 10.182 ( 0.055 -0.076 0.000) 0.094 11.066 ( -0.007 -0.202 0.000) 0.203 11.820 ( 1.649 0.018 0.000) 1.649 12.431 ( 0.939 -0.603 0.000) 1.116 ======================= Grid point 81 (61/92) ======================= q-point: (-0.16 0.41 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( -9.256 0.000 -2.581) 9.609 1.486 ( 8.411 0.000 4.766) 9.667 1.806 ( -8.384 0.000 5.375) 9.959 2.043 ( 5.869 0.000 18.076) 19.005 2.130 ( 0.288 0.000 2.657) 2.672 2.232 ( -1.381 0.000 5.259) 5.438 2.264 ( -2.626 0.000 4.036) 4.815 2.404 ( 0.586 0.000 3.210) 3.263 2.564 ( -2.289 -0.000 -1.364) 2.664 2.710 ( 4.784 -0.000 -5.874) 7.575 2.761 ( 3.662 -0.000 -5.121) 6.296 3.038 ( -4.515 0.000 -2.369) 5.099 3.223 ( 1.074 -0.000 0.420) 1.153 3.256 ( -1.726 0.000 2.246) 2.833 3.353 ( 5.222 -0.000 -4.139) 6.663 3.683 ( 3.637 -0.000 -2.815) 4.599 3.808 ( -1.488 0.000 0.514) 1.574 3.822 ( -0.438 0.000 2.205) 2.248 3.978 ( 0.795 -0.000 -2.121) 2.265 3.999 ( -2.842 0.000 3.136) 4.232 4.092 ( -1.842 -0.000 -3.746) 4.174 4.910 ( -1.265 -0.000 -18.275) 18.319 5.936 ( 0.781 0.000 9.332) 9.365 6.437 ( -0.210 -0.000 -2.917) 2.925 9.576 ( 0.013 0.000 5.511) 5.511 9.633 ( -0.503 0.000 5.644) 5.666 10.795 ( -2.175 0.000 22.064) 22.171 11.349 ( -0.949 0.000 10.987) 11.028 11.888 ( 1.359 0.000 0.931) 1.647 12.192 ( 2.651 -0.000 -11.311) 11.618 ======================= Grid point 85 (62/92) ======================= q-point: (-0.17 0.29 -0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( -13.139 -2.362 9.222) 16.225 1.413 ( -8.913 -3.731 12.138) 15.514 1.463 ( -5.731 2.341 13.337) 14.703 1.683 ( 0.044 -1.599 -1.949) 2.521 2.104 ( -1.466 1.709 3.810) 4.426 2.256 ( 7.024 1.600 -1.740) 7.411 2.270 ( 2.640 -4.863 -0.024) 5.534 2.397 ( -0.576 1.963 0.433) 2.091 2.566 ( 0.422 1.746 0.023) 1.796 2.875 ( 1.322 -2.379 -3.485) 4.422 2.935 ( 1.308 -2.072 -5.329) 5.866 3.055 ( -2.620 2.257 -2.600) 4.327 3.165 ( 3.217 -2.662 3.131) 5.219 3.199 ( 0.908 -0.502 0.256) 1.069 3.492 ( -1.019 -2.587 -5.409) 6.082 3.702 ( -1.355 0.115 1.847) 2.294 3.796 ( -1.821 -0.266 4.462) 4.826 3.834 ( 3.091 1.793 0.716) 3.644 3.881 ( -0.775 2.318 1.536) 2.886 3.997 ( -1.149 1.956 -1.427) 2.680 4.208 ( 2.222 1.654 -5.467) 6.129 5.227 ( -0.738 0.253 -15.895) 15.914 5.757 ( 0.487 0.025 10.568) 10.579 6.478 ( -0.111 0.180 -1.539) 1.554 9.493 ( -0.134 0.136 2.675) 2.682 9.538 ( -0.256 0.120 2.862) 2.876 10.401 ( 1.530 2.180 19.748) 19.927 11.140 ( -0.731 -0.384 7.278) 7.325 11.884 ( 2.040 -0.624 1.342) 2.520 12.387 ( 0.935 -1.585 -5.760) 6.047 ======================= Grid point 86 (63/92) ======================= q-point: ( 0.83 -0.46 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( -8.828 0.000 2.507) 9.177 1.651 ( -0.317 0.000 0.720) 0.787 1.742 ( -6.722 0.000 5.459) 8.659 2.155 ( -0.533 -0.000 -1.132) 1.251 2.194 ( -1.054 0.000 1.061) 1.496 2.215 ( -3.366 0.000 0.565) 3.413 2.315 ( 4.719 -0.000 -1.594) 4.980 2.501 ( -3.673 0.000 0.010) 3.673 2.612 ( 6.043 -0.000 2.318) 6.473 2.735 ( 1.469 -0.000 -0.676) 1.617 2.761 ( 4.171 -0.000 -2.307) 4.766 3.088 ( -1.334 0.000 19.279) 19.325 3.238 ( 3.393 -0.000 -1.889) 3.884 3.253 ( -0.859 0.000 0.987) 1.308 3.408 ( 2.108 -0.000 -1.260) 2.456 3.719 ( 4.321 -0.000 -1.694) 4.641 3.777 ( -0.808 -0.000 -0.963) 1.257 3.853 ( 0.604 0.000 0.833) 1.029 3.936 ( 0.999 -0.000 -1.611) 1.896 3.992 ( -2.030 0.000 0.624) 2.123 4.076 ( -1.379 0.000 3.291) 3.568 4.458 ( -4.180 -0.000 -21.262) 21.669 6.127 ( 0.859 0.000 8.149) 8.194 6.364 ( 0.073 -0.000 -4.402) 4.403 9.694 ( -0.190 0.000 5.686) 5.690 9.717 ( -1.197 0.000 4.043) 4.216 11.202 ( 1.739 0.000 18.811) 18.892 11.505 ( -3.087 0.000 8.817) 9.342 11.861 ( -1.081 -0.000 -4.800) 4.920 12.041 ( 5.461 -0.000 -11.348) 12.593 ======================= Grid point 88 (64/92) ======================= q-point: (-0.18 -0.32 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( -6.688 -0.000 -6.144) 9.082 1.427 ( -6.863 -0.000 -9.930) 12.071 1.820 ( -0.434 0.000 5.715) 5.731 2.129 ( 1.625 -0.000 -1.614) 2.291 2.175 ( -1.543 0.000 0.149) 1.550 2.280 ( 0.919 0.000 8.461) 8.510 2.324 ( -4.677 0.000 -2.004) 5.088 2.414 ( 2.442 -0.000 0.845) 2.584 2.695 ( 2.641 -0.000 -4.064) 4.847 2.732 ( -1.232 0.000 1.318) 1.804 2.889 ( 5.155 0.000 3.583) 6.278 3.231 ( 1.579 -0.000 -3.908) 4.215 3.231 ( -1.525 -0.000 -3.769) 4.066 3.395 ( 3.833 -0.000 -1.479) 4.108 3.559 ( 1.944 0.000 15.481) 15.602 3.667 ( 3.568 -0.000 -16.642) 17.020 3.799 ( 1.198 0.000 2.661) 2.919 3.853 ( 0.160 -0.000 -1.370) 1.379 3.892 ( -2.105 -0.000 -6.571) 6.900 3.999 ( 0.299 0.000 7.868) 7.874 4.072 ( -3.875 0.000 -1.232) 4.067 4.135 ( -2.979 0.000 7.484) 8.055 6.263 ( 0.290 -0.000 -6.322) 6.329 6.283 ( 0.432 0.000 6.114) 6.130 9.730 ( -0.796 -0.000 -0.773) 1.110 9.756 ( -0.517 0.000 0.794) 0.948 11.560 ( 0.437 0.000 10.957) 10.966 11.605 ( -1.650 0.000 11.019) 11.142 11.674 ( -1.781 -0.000 -9.610) 9.773 11.967 ( 5.774 -0.000 -9.146) 10.816 ======================= Grid point 90 (65/92) ======================= q-point: (-0.18 0.18 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 131 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( -14.145 -5.964 -0.000) 15.351 0.838 ( -16.583 -9.976 -0.000) 19.353 1.353 ( -1.390 -11.981 0.000) 12.061 1.551 ( -5.880 0.587 -0.000) 5.909 2.101 ( -0.462 4.938 -0.000) 4.960 2.132 ( -1.200 -4.237 0.000) 4.403 2.486 ( 8.749 -1.610 0.000) 8.896 2.488 ( 0.596 7.184 -0.000) 7.208 2.571 ( -1.606 0.664 -0.000) 1.737 2.846 ( -0.131 -6.774 0.000) 6.775 2.942 ( -5.255 0.498 -0.000) 5.279 3.090 ( 6.775 2.051 0.000) 7.079 3.210 ( 0.341 -1.334 0.000) 1.377 3.220 ( 3.558 -0.429 0.000) 3.584 3.435 ( -3.788 -1.317 -0.000) 4.011 3.666 ( -1.320 0.763 -0.000) 1.525 3.718 ( -0.735 1.752 -0.000) 1.900 3.811 ( -0.020 -5.676 0.000) 5.676 3.916 ( 1.052 1.207 -0.000) 1.601 4.043 ( -4.808 6.195 -0.000) 7.842 4.475 ( 6.952 6.417 -0.000) 9.461 5.474 ( -1.143 1.041 -0.000) 1.546 5.564 ( 0.308 -0.685 0.000) 0.751 6.497 ( -0.084 0.300 -0.000) 0.311 9.471 ( -0.055 0.417 -0.000) 0.420 9.513 ( 0.040 0.164 -0.000) 0.169 10.171 ( -0.209 -0.430 0.000) 0.478 11.038 ( -0.836 -0.846 0.000) 1.189 11.910 ( 2.839 -1.201 0.000) 3.082 12.404 ( -0.366 -2.676 0.000) 2.701 ======================= Grid point 91 (66/92) ======================= q-point: (-0.18 0.43 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( -6.623 -1.029 6.044) 9.025 1.510 ( -1.077 -0.829 6.536) 6.676 1.595 ( -2.577 -1.807 1.306) 3.407 1.893 ( -4.893 0.291 27.943) 28.369 2.102 ( -2.727 -0.581 0.095) 2.790 2.266 ( -0.116 5.546 -2.416) 6.051 2.300 ( 0.406 -7.650 -0.716) 7.694 2.506 ( 6.434 2.312 2.086) 7.148 2.603 ( 1.215 -3.114 2.371) 4.098 2.806 ( -4.184 0.145 -0.585) 4.227 2.840 ( 1.587 -0.948 -3.946) 4.358 2.980 ( 2.239 5.117 -4.613) 7.244 3.193 ( 0.228 -3.740 0.098) 3.748 3.315 ( 3.208 0.908 2.258) 4.026 3.405 ( 0.272 -4.800 -1.785) 5.129 3.704 ( -1.211 1.553 1.597) 2.536 3.828 ( -1.321 -2.892 1.736) 3.622 3.899 ( 1.727 0.034 0.137) 1.733 3.918 ( 0.774 5.328 1.418) 5.568 3.963 ( -1.042 -2.384 1.479) 2.993 4.118 ( 0.884 4.750 -6.376) 7.999 4.838 ( -1.670 0.716 -21.248) 21.326 5.963 ( 0.364 -0.374 9.560) 9.575 6.435 ( 0.006 0.253 -2.709) 2.721 9.574 ( -0.068 -0.084 5.417) 5.419 9.604 ( -0.647 0.247 4.698) 4.749 10.914 ( 3.323 7.414 23.318) 24.692 11.282 ( -1.489 -0.214 8.780) 8.908 11.904 ( 0.131 -1.421 -2.364) 2.762 12.273 ( 1.616 -2.867 -7.936) 8.591 ======================= Grid point 92 (67/92) ======================= q-point: (-0.19 0.56 -0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( -0.000 2.991 5.061) 5.878 1.490 ( 0.000 -3.782 -3.887) 5.423 1.705 ( -0.000 4.178 7.969) 8.998 2.075 ( 0.000 -3.669 2.486) 4.432 2.192 ( -0.000 2.612 6.445) 6.955 2.209 ( -0.000 3.585 -2.463) 4.349 2.285 ( 0.000 -9.930 -0.520) 9.944 2.425 ( -0.000 2.473 -10.739) 11.020 2.748 ( 0.000 -3.678 4.363) 5.707 2.778 ( -0.000 0.172 -3.720) 3.724 2.936 ( -0.000 5.416 -0.450) 5.434 3.057 ( 0.000 -0.147 26.659) 26.660 3.208 ( 0.000 -4.394 0.499) 4.422 3.353 ( -0.000 4.389 -1.362) 4.596 3.411 ( 0.000 -4.734 0.576) 4.769 3.727 ( 0.000 0.186 1.427) 1.439 3.818 ( 0.000 -3.268 -0.337) 3.285 3.931 ( -0.000 3.277 -0.681) 3.347 3.937 ( -0.000 0.334 1.310) 1.352 4.000 ( 0.000 -2.690 1.789) 3.230 4.032 ( -0.000 4.888 -1.923) 5.253 4.339 ( -0.000 1.790 -25.766) 25.829 6.144 ( 0.000 -0.431 8.117) 8.128 6.369 ( -0.000 0.261 -4.126) 4.134 9.684 ( 0.000 -0.359 5.139) 5.151 9.687 ( 0.000 0.378 3.970) 3.988 11.355 ( -0.000 7.694 17.388) 19.015 11.422 ( 0.000 0.467 7.569) 7.583 11.806 ( 0.000 -1.584 -6.782) 6.965 12.137 ( 0.000 -4.445 -8.205) 9.332 ======================= Grid point 93 (68/92) ======================= q-point: (-0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( -0.000 -0.000 -15.858) 15.858 1.093 ( -0.000 -0.000 -14.711) 14.711 1.915 ( 0.000 0.000 4.300) 4.300 2.121 ( -0.000 -0.000 -0.142) 0.142 2.138 ( -0.000 -0.000 -2.901) 2.901 2.306 ( 0.000 0.000 5.155) 5.155 2.474 ( 0.000 0.000 5.300) 5.300 2.475 ( 0.000 0.000 3.045) 3.045 2.560 ( -0.000 -0.000 -20.703) 20.703 2.744 ( 0.000 0.000 5.215) 5.215 2.938 ( -0.000 -0.000 -12.475) 12.475 3.051 ( 0.000 0.000 5.507) 5.507 3.172 ( -0.000 -0.000 -3.557) 3.557 3.382 ( -0.000 -0.000 -4.967) 4.967 3.456 ( -0.000 -0.000 -4.883) 4.883 3.695 ( 0.000 0.000 0.183) 0.183 3.812 ( -0.000 -0.000 -1.437) 1.437 3.818 ( -0.000 -0.000 -2.224) 2.224 3.856 ( 0.000 0.000 2.226) 2.226 4.088 ( 0.000 0.000 2.551) 2.551 4.153 ( 0.000 0.000 2.796) 2.796 4.414 ( 0.000 0.000 24.057) 24.057 6.123 ( -0.000 -0.000 -8.230) 8.230 6.386 ( 0.000 0.000 4.085) 4.085 9.663 ( -0.000 -0.000 -4.657) 4.657 9.709 ( -0.000 -0.000 -4.275) 4.275 11.454 ( -0.000 -0.000 -10.472) 10.472 11.678 ( 0.000 0.000 5.790) 5.790 11.865 ( -0.000 -0.000 -8.775) 8.775 11.872 ( 0.000 0.000 12.909) 12.909 ======================= Grid point 95 (69/92) ======================= q-point: (-0.19 0.31 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 0.000 -9.974 8.639) 13.195 1.012 ( 0.000 -4.623 39.796) 40.063 1.339 ( 0.000 -25.161 -0.214) 25.162 1.530 ( -0.000 12.794 6.433) 14.321 2.083 ( 0.000 -1.575 -1.965) 2.518 2.178 ( -0.000 2.064 3.950) 4.457 2.471 ( -0.000 8.571 -3.265) 9.172 2.494 ( 0.000 -1.955 -2.258) 2.987 2.656 ( 0.000 0.021 4.031) 4.031 2.829 ( -0.000 2.121 -3.556) 4.141 2.845 ( 0.000 -5.271 -0.161) 5.274 3.153 ( 0.000 -2.987 -4.268) 5.209 3.157 ( -0.000 3.625 -1.870) 4.079 3.296 ( 0.000 -3.333 1.101) 3.510 3.388 ( -0.000 1.912 0.871) 2.101 3.704 ( 0.000 -0.317 4.034) 4.047 3.708 ( -0.000 1.826 0.070) 1.827 3.823 ( 0.000 -6.268 1.492) 6.443 3.929 ( 0.000 -0.359 -0.799) 0.876 3.994 ( -0.000 5.497 2.048) 5.866 4.397 ( -0.000 3.010 -11.290) 11.684 5.211 ( -0.000 0.529 -16.582) 16.590 5.756 ( 0.000 -0.413 10.805) 10.813 6.482 ( -0.000 0.325 -1.398) 1.435 9.495 ( 0.000 0.275 2.499) 2.514 9.535 ( 0.000 0.237 2.246) 2.259 10.629 ( -0.000 14.223 33.316) 36.225 11.096 ( 0.000 -1.156 6.531) 6.632 11.924 ( 0.000 -1.337 -2.029) 2.430 12.349 ( 0.000 -3.327 -4.979) 5.988 ======================= Grid point 104 (70/92) ======================= q-point: (-0.21 0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 9.655 -0.000 -0.000) 9.655 1.110 ( 16.007 -0.000 -0.000) 16.007 1.777 ( 6.704 -0.000 -0.000) 6.704 1.862 ( -7.022 0.000 0.000) 7.022 2.083 ( 6.374 -0.000 -0.000) 6.374 2.124 ( -5.078 0.000 0.000) 5.078 2.154 ( -2.947 0.000 0.000) 2.947 2.367 ( -2.468 0.000 0.000) 2.468 2.540 ( -2.170 0.000 0.000) 2.170 2.805 ( 5.688 -0.000 -0.000) 5.688 3.041 ( -1.341 0.000 0.000) 1.341 3.073 ( 3.283 -0.000 -0.000) 3.283 3.161 ( -3.897 0.000 0.000) 3.897 3.209 ( -0.785 0.000 0.000) 0.785 3.503 ( 2.485 -0.000 -0.000) 2.485 3.673 ( 2.334 -0.000 -0.000) 2.334 3.721 ( -1.102 0.000 0.000) 1.102 3.767 ( 0.801 -0.000 -0.000) 0.801 3.960 ( 0.955 -0.000 -0.000) 0.955 4.015 ( -5.488 0.000 0.000) 5.488 4.402 ( -6.870 0.000 0.000) 6.870 5.471 ( 0.013 -0.000 -0.000) 0.013 5.545 ( 0.218 -0.000 -0.000) 0.218 6.504 ( -0.252 0.000 0.000) 0.252 9.477 ( -0.203 0.000 0.000) 0.203 9.512 ( -0.117 0.000 0.000) 0.117 10.178 ( 0.357 -0.000 -0.000) 0.357 11.064 ( 0.299 -0.000 -0.000) 0.299 11.795 ( 0.450 -0.000 -0.000) 0.450 12.404 ( 1.753 -0.000 -0.000) 1.753 ======================= Grid point 106 (71/92) ======================= q-point: (-0.21 -0.29 0.71) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( 5.728 -1.953 -4.570) 7.584 1.641 ( 5.728 1.953 4.570) 7.584 1.895 ( -2.976 -5.370 -3.499) 7.067 1.895 ( -2.976 5.370 3.499) 7.067 2.218 ( 0.427 0.061 -3.999) 4.022 2.218 ( 0.427 -0.061 3.999) 4.022 2.372 ( 0.769 -2.168 -2.740) 3.578 2.372 ( 0.769 2.168 2.740) 3.578 2.705 ( -0.821 2.140 -8.039) 8.359 2.705 ( -0.821 -2.140 8.039) 8.359 2.936 ( -1.485 -3.120 -6.069) 6.984 2.936 ( -1.485 3.120 6.069) 6.984 3.253 ( -0.009 0.377 -1.870) 1.908 3.253 ( -0.009 -0.377 1.870) 1.908 3.505 ( -2.037 -0.570 -13.045) 13.215 3.505 ( -2.037 0.570 13.045) 13.215 3.789 ( 0.373 -0.668 -0.703) 1.039 3.789 ( 0.373 0.668 0.703) 1.039 4.082 ( 1.169 -0.495 -0.368) 1.322 4.082 ( 1.169 0.495 0.368) 1.322 4.159 ( 0.233 -0.192 -14.286) 14.289 4.159 ( 0.233 0.192 14.286) 14.289 6.256 ( -0.204 0.116 -6.610) 6.614 6.256 ( -0.204 -0.116 6.610) 6.614 9.772 ( 0.352 0.132 -1.435) 1.483 9.772 ( 0.352 -0.132 1.435) 1.483 11.597 ( -1.806 -1.913 -15.867) 16.084 11.597 ( -1.806 1.913 15.867) 16.084 11.743 ( 1.014 -0.464 -7.693) 7.773 11.743 ( 1.014 0.464 7.693) 7.773 ======================= Grid point 111 (72/92) ======================= q-point: (-0.22 0.35 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 8.488 -0.000 2.944) 8.984 1.447 ( -8.800 0.000 20.757) 22.545 1.616 ( -3.048 0.000 0.743) 3.137 1.722 ( -7.263 0.000 2.830) 7.795 2.119 ( 3.442 -0.000 0.240) 3.450 2.133 ( -2.344 0.000 3.975) 4.614 2.227 ( 0.849 0.000 0.521) 0.996 2.401 ( 3.839 -0.000 -0.115) 3.840 2.545 ( -0.787 0.000 1.367) 1.578 2.847 ( 3.639 -0.000 -5.494) 6.590 2.898 ( 2.052 -0.000 -7.934) 8.195 3.108 ( -3.246 -0.000 -2.538) 4.121 3.170 ( -0.034 0.000 2.420) 2.421 3.198 ( -0.025 0.000 3.636) 3.636 3.476 ( 3.180 -0.000 -6.559) 7.289 3.728 ( 3.628 -0.000 -1.590) 3.961 3.759 ( -0.628 0.000 3.997) 4.046 3.786 ( -0.799 0.000 1.680) 1.860 3.931 ( -4.664 0.000 2.936) 5.511 3.984 ( 0.537 0.000 0.419) 0.681 4.216 ( -2.895 -0.000 -6.518) 7.132 5.237 ( -0.405 -0.000 -14.983) 14.988 5.742 ( 0.682 0.000 10.406) 10.429 6.481 ( -0.278 -0.000 -1.599) 1.623 9.496 ( -0.172 0.000 2.552) 2.558 9.542 ( -0.219 0.000 3.255) 3.262 10.380 ( -0.953 0.000 18.025) 18.050 11.153 ( -0.206 0.000 8.000) 8.003 11.847 ( 1.760 0.000 2.411) 2.985 12.372 ( 1.706 -0.000 -6.498) 6.719 ======================= Grid point 116 (73/92) ======================= q-point: (-0.23 0.23 -0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( -12.798 -2.378 -0.000) 13.017 1.317 ( -14.925 -6.106 -0.000) 16.126 1.375 ( -6.444 4.365 -0.000) 7.784 1.725 ( 2.216 -2.228 0.000) 3.142 2.056 ( -2.013 2.289 -0.000) 3.048 2.268 ( 1.132 -2.789 0.000) 3.010 2.286 ( 10.339 0.225 0.000) 10.341 2.386 ( -1.803 -0.340 -0.000) 1.835 2.567 ( 0.634 2.124 -0.000) 2.217 2.911 ( 0.281 -2.771 0.000) 2.786 3.001 ( 2.440 -1.857 0.000) 3.066 3.065 ( -4.984 -1.142 -0.000) 5.113 3.137 ( 4.274 -0.021 0.000) 4.274 3.201 ( 1.705 0.172 0.000) 1.714 3.564 ( -2.387 -3.355 0.000) 4.117 3.676 ( -0.779 0.092 -0.000) 0.785 3.728 ( -2.540 1.146 -0.000) 2.787 3.824 ( 1.241 4.255 -0.000) 4.432 3.867 ( 0.802 -0.889 0.000) 1.198 4.016 ( -1.092 3.720 -0.000) 3.877 4.270 ( 3.087 1.352 0.000) 3.371 5.473 ( -0.569 0.802 -0.000) 0.983 5.564 ( 0.617 -0.341 0.000) 0.705 6.494 ( -0.138 0.168 -0.000) 0.217 9.468 ( -0.207 0.191 -0.000) 0.281 9.510 ( 0.001 0.093 -0.000) 0.093 10.181 ( -0.121 -0.209 0.000) 0.242 11.063 ( -0.312 -0.444 0.000) 0.543 11.868 ( 2.804 -0.436 0.000) 2.838 12.445 ( 0.442 -1.396 0.000) 1.465 ======================= Grid point 117 (74/92) ======================= q-point: (-0.23 0.48 -0.77) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( -10.782 0.000 1.502) 10.886 1.556 ( -2.189 0.000 7.745) 8.049 1.676 ( -2.855 0.000 0.660) 2.930 2.013 ( -5.633 0.000 22.617) 23.308 2.180 ( -3.560 0.000 3.668) 5.112 2.192 ( 1.384 -0.000 -1.132) 1.788 2.312 ( 7.810 -0.000 3.373) 8.507 2.408 ( -0.250 0.000 0.012) 0.250 2.560 ( 2.091 0.000 2.254) 3.074 2.800 ( 3.667 -0.000 -5.248) 6.402 2.846 ( 4.188 -0.000 -5.582) 6.978 2.930 ( -5.698 0.000 -2.891) 6.390 3.228 ( -0.648 0.000 1.331) 1.481 3.256 ( 1.891 0.000 1.310) 2.301 3.439 ( 2.980 -0.000 -2.852) 4.125 3.726 ( -1.362 0.000 0.335) 1.403 3.814 ( 3.640 -0.000 -2.269) 4.289 3.826 ( 0.873 0.000 2.315) 2.475 3.935 ( -3.257 0.000 4.582) 5.621 3.989 ( 0.219 -0.000 -0.913) 0.939 4.066 ( -0.760 -0.000 -4.208) 4.276 4.873 ( -2.135 -0.000 -19.763) 19.878 5.954 ( 0.833 0.000 9.408) 9.445 6.434 ( -0.083 -0.000 -2.805) 2.806 9.576 ( -0.054 0.000 5.592) 5.592 9.618 ( -0.851 0.000 5.195) 5.264 10.796 ( 1.742 0.000 22.038) 22.107 11.319 ( -1.781 0.000 9.770) 9.931 11.908 ( 0.687 -0.000 -0.258) 0.734 12.251 ( 2.851 -0.000 -9.522) 9.940 ======================= Grid point 122 (75/92) ======================= q-point: (-0.24 0.37 -0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( -7.904 -3.740 7.890) 11.778 1.207 ( -10.323 -3.516 30.073) 31.989 1.359 ( -2.696 5.791 8.262) 10.444 1.681 ( -0.719 -7.086 -5.748) 9.152 2.073 ( -1.537 2.641 3.136) 4.379 2.280 ( 0.235 -5.830 0.671) 5.873 2.324 ( -0.633 1.305 -1.906) 2.395 2.491 ( 7.236 0.496 -0.704) 7.287 2.579 ( 1.912 0.354 0.932) 2.157 2.884 ( -5.169 -0.441 -4.479) 6.854 2.903 ( 0.288 -1.401 -2.086) 2.529 3.058 ( 2.399 2.243 -2.410) 4.074 3.206 ( 0.929 -2.449 -1.419) 2.979 3.260 ( 4.265 0.902 2.415) 4.983 3.452 ( -2.592 -5.073 -2.543) 6.238 3.674 ( -1.023 1.789 1.092) 2.332 3.742 ( -2.619 -0.122 5.434) 6.033 3.860 ( 0.401 6.579 3.326) 7.383 3.912 ( 1.986 -3.564 -0.336) 4.094 3.969 ( -1.324 -0.350 -1.409) 1.965 4.264 ( 2.582 5.289 -7.325) 9.397 5.211 ( -0.740 0.383 -16.613) 16.634 5.763 ( 0.086 -0.190 10.791) 10.793 6.477 ( -0.042 0.217 -1.495) 1.512 9.491 ( -0.081 0.190 2.771) 2.779 9.533 ( -0.196 0.159 2.377) 2.390 10.437 ( 1.695 4.072 22.596) 23.023 11.124 ( -0.686 -0.651 6.497) 6.566 11.925 ( 1.675 -0.816 -0.183) 1.872 12.401 ( 0.452 -2.142 -4.773) 5.251 ======================= Grid point 123 (76/92) ======================= q-point: ( 0.76 -0.38 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( -5.473 0.000 2.340) 5.952 1.569 ( -4.650 -0.000 -4.195) 6.263 1.683 ( -1.085 0.000 8.229) 8.300 2.146 ( -0.270 0.000 1.688) 1.709 2.151 ( -2.521 0.000 3.998) 4.726 2.178 ( -0.542 -0.000 -0.848) 1.007 2.391 ( 2.319 -0.000 -1.376) 2.697 2.436 ( -2.251 -0.000 -4.645) 5.162 2.709 ( 3.617 -0.000 1.892) 4.082 2.774 ( 1.352 -0.000 -3.542) 3.791 2.842 ( 3.460 -0.000 -0.614) 3.514 3.071 ( -0.474 0.000 25.691) 25.696 3.245 ( -0.065 0.000 0.763) 0.766 3.290 ( 1.547 -0.000 -1.832) 2.397 3.449 ( 1.897 -0.000 -1.310) 2.305 3.733 ( -0.745 0.000 2.522) 2.629 3.834 ( 3.702 -0.000 -3.157) 4.866 3.872 ( 0.950 -0.000 -0.129) 0.959 3.947 ( 0.155 -0.000 -2.004) 2.010 3.954 ( -1.275 0.000 2.403) 2.721 4.048 ( -1.182 0.000 3.003) 3.227 4.369 ( -4.058 -0.000 -24.375) 24.711 6.142 ( 0.538 0.000 8.088) 8.106 6.366 ( 0.098 -0.000 -4.204) 4.205 9.689 ( -0.208 0.000 5.378) 5.382 9.694 ( -0.940 0.000 3.957) 4.067 11.251 ( 2.403 0.000 18.370) 18.527 11.445 ( -2.433 0.000 7.701) 8.076 11.835 ( -1.172 -0.000 -6.358) 6.465 12.141 ( 3.750 -0.000 -8.568) 9.353 ======================= Grid point 125 (77/92) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( -0.000 -0.000 -7.199) 7.199 1.351 ( -0.000 -0.000 -11.157) 11.157 1.816 ( 0.000 0.000 5.994) 5.994 2.152 ( -0.000 -0.000 -1.672) 1.672 2.169 ( -0.000 -0.000 -0.387) 0.387 2.257 ( -0.000 -0.000 -2.193) 2.193 2.289 ( 0.000 0.000 10.728) 10.728 2.441 ( 0.000 0.000 0.818) 0.818 2.713 ( -0.000 -0.000 -2.890) 2.890 2.729 ( -0.000 -0.000 -1.716) 1.716 2.949 ( 0.000 0.000 4.719) 4.719 3.211 ( -0.000 -0.000 -6.155) 6.155 3.242 ( -0.000 -0.000 -3.462) 3.462 3.451 ( -0.000 -0.000 -2.030) 2.030 3.573 ( 0.000 0.000 16.878) 16.878 3.708 ( -0.000 -0.000 -14.841) 14.841 3.839 ( -0.000 -0.000 -1.381) 1.381 3.846 ( -0.000 -0.000 -8.099) 8.099 3.857 ( -0.000 -0.000 -1.780) 1.780 4.007 ( 0.000 0.000 12.100) 12.100 4.024 ( 0.000 0.000 3.741) 3.741 4.095 ( 0.000 0.000 3.069) 3.069 6.266 ( -0.000 -0.000 -6.202) 6.202 6.287 ( 0.000 0.000 6.024) 6.024 9.721 ( -0.000 -0.000 -0.599) 0.599 9.750 ( 0.000 0.000 0.623) 0.623 11.552 ( 0.000 0.000 6.669) 6.669 11.601 ( 0.000 0.000 14.752) 14.752 11.654 ( -0.000 -0.000 -9.648) 9.648 12.030 ( -0.000 -0.000 -7.976) 7.976 ======================= Grid point 127 (78/92) ======================= q-point: (-0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.396 ( 0.000 -8.754 -0.000) 8.754 0.623 ( 0.000 -13.063 -0.000) 13.063 1.372 ( 0.000 -29.704 -0.000) 29.704 1.462 ( -0.000 13.661 0.000) 13.661 2.096 ( -0.000 5.471 0.000) 5.471 2.117 ( 0.000 -3.229 -0.000) 3.229 2.504 ( -0.000 9.612 0.000) 9.612 2.543 ( 0.000 -1.285 -0.000) 1.285 2.597 ( 0.000 -3.762 -0.000) 3.762 2.840 ( 0.000 -7.943 -0.000) 7.943 2.867 ( -0.000 2.821 0.000) 2.821 3.173 ( -0.000 3.965 0.000) 3.965 3.214 ( 0.000 -1.962 -0.000) 1.962 3.270 ( 0.000 -3.316 -0.000) 3.316 3.384 ( -0.000 1.372 0.000) 1.372 3.649 ( -0.000 0.685 0.000) 0.685 3.712 ( -0.000 2.139 0.000) 2.139 3.806 ( 0.000 -6.643 -0.000) 6.643 3.940 ( 0.000 -0.794 -0.000) 0.794 3.970 ( -0.000 5.795 0.000) 5.795 4.554 ( -0.000 8.279 0.000) 8.279 5.457 ( -0.000 0.782 0.000) 0.782 5.567 ( 0.000 -0.753 -0.000) 0.753 6.496 ( -0.000 0.275 0.000) 0.275 9.471 ( -0.000 0.463 0.000) 0.463 9.513 ( -0.000 0.183 0.000) 0.183 10.169 ( 0.000 -0.479 -0.000) 0.479 11.027 ( 0.000 -1.368 -0.000) 1.368 11.945 ( 0.000 -0.371 -0.000) 0.371 12.400 ( 0.000 -2.947 -0.000) 2.947 ======================= Grid point 128 (79/92) ======================= q-point: (-0.25 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 0.000 -1.715 7.132) 7.336 1.523 ( 0.000 5.651 10.045) 11.525 1.543 ( 0.000 -7.769 -2.656) 8.210 1.837 ( -0.000 0.550 30.331) 30.336 2.069 ( -0.000 -0.342 -0.151) 0.374 2.266 ( -0.000 5.330 -3.066) 6.148 2.303 ( 0.000 -7.183 -0.175) 7.185 2.582 ( -0.000 -6.347 7.074) 9.505 2.634 ( 0.000 2.522 -9.403) 9.735 2.738 ( -0.000 0.345 5.544) 5.555 2.856 ( -0.000 -0.160 -3.782) 3.785 3.008 ( -0.000 5.319 -4.432) 6.924 3.197 ( -0.000 -4.024 0.092) 4.025 3.355 ( -0.000 3.596 1.240) 3.804 3.405 ( -0.000 -6.497 -0.122) 6.498 3.690 ( 0.000 1.889 1.993) 2.746 3.807 ( -0.000 -2.907 2.804) 4.039 3.919 ( -0.000 -0.126 -0.663) 0.675 3.928 ( -0.000 4.968 1.505) 5.191 3.952 ( 0.000 -3.252 2.181) 3.915 4.128 ( -0.000 5.567 -7.344) 9.216 4.819 ( -0.000 0.795 -22.058) 22.072 5.967 ( -0.000 -0.427 9.727) 9.736 6.435 ( -0.000 0.267 -2.669) 2.682 9.573 ( -0.000 -0.104 5.374) 5.375 9.597 ( -0.000 0.266 4.455) 4.463 10.952 ( -0.000 8.746 23.653) 25.218 11.265 ( -0.000 -0.341 8.245) 8.252 11.905 ( -0.000 -1.513 -3.282) 3.613 12.290 ( -0.000 -3.145 -7.098) 7.764 ======================= Grid point 141 (80/92) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( -3.891 0.000 0.000) 3.891 1.378 ( 7.523 -0.000 -0.000) 7.523 1.675 ( -11.834 0.000 0.000) 11.834 1.696 ( -5.632 0.000 0.000) 5.632 2.092 ( -3.056 0.000 0.000) 3.056 2.114 ( 4.655 -0.000 -0.000) 4.655 2.223 ( 2.671 -0.000 -0.000) 2.671 2.399 ( 5.166 -0.000 -0.000) 5.166 2.530 ( 0.025 -0.000 -0.000) 0.025 2.907 ( 4.040 -0.000 -0.000) 4.040 3.001 ( -1.802 0.000 0.000) 1.802 3.109 ( -0.784 0.000 0.000) 0.784 3.139 ( 3.139 -0.000 -0.000) 3.139 3.168 ( -3.216 0.000 0.000) 3.216 3.562 ( 3.189 -0.000 -0.000) 3.189 3.698 ( -1.083 0.000 0.000) 1.083 3.745 ( 4.106 -0.000 -0.000) 4.106 3.760 ( -1.413 0.000 0.000) 1.413 3.902 ( -5.191 0.000 0.000) 5.191 3.978 ( 0.642 -0.000 -0.000) 0.642 4.289 ( -3.722 0.000 0.000) 3.722 5.471 ( -0.080 0.000 0.000) 0.080 5.553 ( 0.586 -0.000 -0.000) 0.586 6.497 ( -0.302 0.000 0.000) 0.302 9.472 ( -0.272 0.000 0.000) 0.272 9.510 ( -0.064 0.000 0.000) 0.064 10.183 ( 0.125 -0.000 -0.000) 0.125 11.068 ( 0.080 -0.000 -0.000) 0.080 11.819 ( 1.953 -0.000 -0.000) 1.953 12.437 ( 1.374 -0.000 -0.000) 1.374 ======================= Grid point 149 (81/92) ======================= q-point: (-0.29 0.42 -0.71) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( -13.020 0.000 8.779) 15.703 1.404 ( -6.026 0.000 6.597) 8.935 1.479 ( -10.457 0.000 19.731) 22.331 1.706 ( 3.219 -0.000 -3.063) 4.444 2.089 ( -1.974 0.000 4.712) 5.109 2.224 ( 2.061 -0.000 -1.861) 2.777 2.286 ( 8.725 -0.000 0.278) 8.730 2.446 ( 0.280 -0.000 -1.990) 2.010 2.528 ( -0.322 0.000 1.045) 1.093 2.899 ( 1.589 -0.000 -4.096) 4.393 2.961 ( 3.821 -0.000 -5.368) 6.589 3.023 ( -5.246 -0.000 -4.462) 6.887 3.190 ( 1.930 0.000 4.359) 4.768 3.206 ( 0.897 0.000 0.803) 1.204 3.530 ( 1.832 -0.000 -5.735) 6.020 3.714 ( -3.621 0.000 0.676) 3.683 3.758 ( 0.547 0.000 4.407) 4.440 3.808 ( -2.129 0.000 5.033) 5.465 3.876 ( 2.878 -0.000 -1.174) 3.108 3.985 ( -0.372 0.000 0.366) 0.521 4.188 ( 0.005 -0.000 -6.079) 6.079 5.224 ( -0.820 -0.000 -15.869) 15.890 5.757 ( 0.601 0.000 10.661) 10.678 6.477 ( -0.154 -0.000 -1.550) 1.557 9.492 ( -0.167 0.000 2.733) 2.738 9.536 ( -0.283 0.000 2.837) 2.851 10.380 ( 0.748 0.000 18.047) 18.062 11.144 ( -0.623 0.000 7.215) 7.242 11.890 ( 2.246 0.000 1.510) 2.706 12.403 ( 1.279 -0.000 -5.567) 5.712 ======================= Grid point 154 (82/92) ======================= q-point: (-0.30 0.30 -0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( -11.859 -3.935 -0.000) 12.495 0.989 ( -14.764 -5.588 -0.000) 15.786 1.276 ( -2.685 6.403 -0.000) 6.943 1.763 ( 0.834 -8.949 0.000) 8.988 2.021 ( -1.232 3.188 -0.000) 3.418 2.273 ( -0.725 -8.675 0.000) 8.706 2.346 ( -1.141 4.194 -0.000) 4.347 2.504 ( 10.313 -0.464 0.000) 10.323 2.568 ( -0.284 1.104 -0.000) 1.140 2.919 ( 0.323 -1.696 0.000) 1.726 2.937 ( -7.095 0.056 -0.000) 7.095 3.072 ( 3.735 -0.240 0.000) 3.743 3.233 ( 1.228 -0.910 0.000) 1.528 3.235 ( 5.003 1.021 0.000) 5.107 3.482 ( -4.924 -5.310 0.000) 7.242 3.656 ( -1.339 0.227 -0.000) 1.358 3.685 ( -1.222 1.608 -0.000) 2.020 3.819 ( -0.358 8.008 -0.000) 8.016 3.914 ( 1.704 -4.117 0.000) 4.456 3.987 ( -1.210 -0.012 -0.000) 1.210 4.349 ( 3.618 6.325 -0.000) 7.287 5.456 ( -0.964 0.762 -0.000) 1.229 5.575 ( 0.416 -0.473 0.000) 0.630 6.492 ( -0.055 0.180 -0.000) 0.188 9.464 ( -0.134 0.290 -0.000) 0.319 9.510 ( 0.014 0.120 -0.000) 0.121 10.179 ( -0.131 -0.303 0.000) 0.330 11.055 ( -0.368 -0.775 0.000) 0.858 11.925 ( 2.394 -0.438 0.000) 2.434 12.450 ( 0.052 -1.896 0.000) 1.897 ======================= Grid point 155 (83/92) ======================= q-point: ( 0.70 -0.45 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 143 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( -6.090 0.000 4.150) 7.369 1.491 ( -2.258 0.000 10.201) 10.448 1.636 ( -2.082 -0.000 -3.420) 4.004 1.891 ( -5.212 0.000 27.563) 28.052 2.103 ( -3.304 0.000 2.011) 3.868 2.208 ( 0.486 -0.000 -1.956) 2.015 2.395 ( -0.420 -0.000 -0.629) 0.756 2.487 ( 8.037 -0.000 -0.094) 8.038 2.635 ( 4.352 0.000 4.634) 6.358 2.807 ( -6.252 0.000 -1.109) 6.349 2.851 ( 1.110 -0.000 -4.118) 4.265 2.918 ( 2.642 -0.000 -5.739) 6.318 3.227 ( 0.310 0.000 0.700) 0.766 3.295 ( 1.644 0.000 1.535) 2.249 3.481 ( 1.224 -0.000 -2.306) 2.611 3.683 ( -1.911 0.000 2.573) 3.205 3.851 ( 1.260 0.000 2.478) 2.781 3.867 ( -1.981 0.000 4.685) 5.086 3.901 ( 2.690 -0.000 -2.344) 3.568 3.988 ( -0.175 0.000 0.824) 0.842 4.056 ( -0.338 -0.000 -6.252) 6.261 4.830 ( -1.758 -0.000 -21.514) 21.586 5.967 ( 0.424 0.000 9.627) 9.636 6.433 ( -0.011 -0.000 -2.711) 2.711 9.574 ( -0.049 0.000 5.567) 5.567 9.602 ( -0.665 0.000 4.646) 4.693 10.843 ( 2.240 0.000 22.786) 22.895 11.284 ( -1.426 0.000 8.473) 8.592 11.918 ( 0.255 -0.000 -2.128) 2.143 12.301 ( 1.869 -0.000 -7.458) 7.689 ======================= Grid point 160 (84/92) ======================= q-point: (-0.31 0.44 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 0.000 -5.358 4.815) 7.204 1.079 ( 0.000 -2.614 39.806) 39.892 1.337 ( -0.000 7.125 7.863) 10.611 1.668 ( 0.000 -8.893 -7.112) 11.387 2.054 ( -0.000 2.930 2.344) 3.752 2.280 ( 0.000 -10.855 1.836) 11.009 2.319 ( -0.000 6.481 -1.991) 6.780 2.543 ( 0.000 -3.009 -1.040) 3.184 2.671 ( 0.000 -0.634 1.831) 1.938 2.775 ( -0.000 1.989 -4.787) 5.184 2.909 ( 0.000 -0.793 -1.502) 1.698 3.090 ( -0.000 2.934 -3.069) 4.246 3.217 ( 0.000 -2.614 -1.983) 3.281 3.321 ( -0.000 4.647 1.388) 4.849 3.410 ( 0.000 -8.629 0.043) 8.629 3.665 ( -0.000 2.688 0.136) 2.691 3.711 ( 0.000 -0.251 5.825) 5.830 3.865 ( -0.000 6.140 3.830) 7.237 3.931 ( 0.000 -3.185 0.516) 3.226 3.955 ( 0.000 -2.480 -2.064) 3.227 4.293 ( -0.000 6.672 -8.264) 10.621 5.202 ( -0.000 0.415 -16.843) 16.848 5.763 ( 0.000 -0.334 10.898) 10.903 6.476 ( -0.000 0.211 -1.481) 1.496 9.490 ( 0.000 0.209 2.810) 2.817 9.530 ( 0.000 0.170 2.158) 2.164 10.457 ( -0.000 5.110 24.067) 24.604 11.116 ( 0.000 -0.823 6.157) 6.212 11.944 ( 0.000 -0.762 -0.939) 1.210 12.406 ( 0.000 -2.336 -4.322) 4.913 ======================= Grid point 161 (85/92) ======================= q-point: ( 0.69 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( 0.000 0.000 2.030) 2.030 1.518 ( -0.000 -0.000 -5.699) 5.699 1.670 ( 0.000 0.000 8.841) 8.841 2.123 ( 0.000 0.000 5.274) 5.274 2.143 ( 0.000 0.000 4.464) 4.464 2.172 ( -0.000 -0.000 -1.445) 1.445 2.403 ( -0.000 -0.000 -10.505) 10.505 2.424 ( 0.000 0.000 1.427) 1.427 2.759 ( 0.000 0.000 0.278) 0.278 2.776 ( -0.000 -0.000 -3.770) 3.770 2.882 ( 0.000 0.000 0.685) 0.685 3.066 ( 0.000 0.000 27.798) 27.798 3.245 ( 0.000 0.000 0.419) 0.419 3.305 ( -0.000 -0.000 -2.041) 2.041 3.472 ( -0.000 -0.000 -0.565) 0.565 3.726 ( 0.000 0.000 2.833) 2.833 3.871 ( -0.000 -0.000 -1.898) 1.898 3.883 ( -0.000 -0.000 -0.597) 0.597 3.947 ( 0.000 0.000 4.018) 4.018 3.948 ( -0.000 -0.000 -2.538) 2.538 4.034 ( 0.000 0.000 2.966) 2.966 4.320 ( -0.000 -0.000 -27.111) 27.111 6.148 ( 0.000 0.000 8.091) 8.091 6.367 ( -0.000 -0.000 -4.116) 4.116 9.684 ( 0.000 0.000 3.922) 3.922 9.687 ( 0.000 0.000 5.225) 5.225 11.279 ( 0.000 0.000 18.284) 18.284 11.418 ( 0.000 0.000 7.116) 7.116 11.822 ( -0.000 -0.000 -6.986) 6.986 12.181 ( -0.000 -0.000 -7.454) 7.454 ======================= Grid point 181 (86/92) ======================= q-point: (-0.36 0.36 -0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( -12.078 0.000 0.000) 12.078 1.333 ( -7.194 0.000 0.000) 7.194 1.372 ( -16.637 0.000 0.000) 16.637 1.749 ( 6.496 -0.000 -0.000) 6.496 2.033 ( -2.596 0.000 0.000) 2.596 2.247 ( 0.809 -0.000 -0.000) 0.809 2.283 ( 10.501 -0.000 -0.000) 10.501 2.467 ( 0.767 -0.000 -0.000) 0.767 2.517 ( -0.914 0.000 0.000) 0.914 2.942 ( -0.142 0.000 0.000) 0.142 3.022 ( 3.436 -0.000 -0.000) 3.436 3.076 ( -5.703 0.000 0.000) 5.703 3.131 ( 2.593 -0.000 -0.000) 2.593 3.198 ( 2.557 -0.000 -0.000) 2.557 3.625 ( 2.634 -0.000 -0.000) 2.634 3.678 ( -0.866 0.000 0.000) 0.866 3.714 ( -2.804 0.000 0.000) 2.804 3.733 ( -5.714 0.000 0.000) 5.714 3.895 ( 4.614 -0.000 -0.000) 4.614 3.982 ( -0.355 0.000 0.000) 0.355 4.256 ( 0.233 -0.000 -0.000) 0.233 5.465 ( -0.605 0.000 0.000) 0.605 5.567 ( 0.701 -0.000 -0.000) 0.701 6.492 ( -0.171 0.000 0.000) 0.171 9.466 ( -0.268 0.000 0.000) 0.268 9.509 ( -0.014 0.000 0.000) 0.014 10.184 ( -0.064 0.000 0.000) 0.064 11.067 ( -0.166 0.000 0.000) 0.166 11.871 ( 2.928 -0.000 -0.000) 2.928 12.459 ( 0.754 -0.000 -0.000) 0.754 ======================= Grid point 188 (87/92) ======================= q-point: (-0.37 0.49 -0.63) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( -6.971 0.000 7.264) 10.068 1.243 ( -11.083 0.000 30.007) 31.989 1.301 ( -3.253 0.000 8.073) 8.704 1.741 ( 0.164 -0.000 -6.789) 6.791 2.047 ( -1.970 0.000 3.654) 4.151 2.246 ( 0.717 -0.000 -1.640) 1.789 2.428 ( -1.131 -0.000 -2.076) 2.364 2.498 ( 10.239 -0.000 -0.826) 10.272 2.554 ( 2.647 0.000 3.119) 4.091 2.892 ( -7.376 -0.000 -4.310) 8.543 2.916 ( 0.045 -0.000 -2.170) 2.170 3.032 ( 2.676 -0.000 -5.094) 5.754 3.228 ( 1.043 -0.000 -0.794) 1.310 3.237 ( 2.159 0.000 3.633) 4.226 3.553 ( 0.604 -0.000 -5.006) 5.042 3.634 ( -3.427 0.000 2.114) 4.027 3.742 ( -2.729 0.000 6.654) 7.192 3.775 ( 0.830 0.000 5.024) 5.092 3.959 ( 3.366 -0.000 -2.552) 4.224 3.973 ( -0.610 0.000 0.457) 0.762 4.201 ( 0.776 -0.000 -6.896) 6.939 5.207 ( -0.777 -0.000 -16.667) 16.685 5.765 ( 0.208 0.000 10.873) 10.875 6.475 ( -0.042 -0.000 -1.527) 1.528 9.489 ( -0.099 0.000 2.877) 2.878 9.531 ( -0.208 0.000 2.341) 2.351 10.400 ( 0.958 0.000 19.779) 19.802 11.131 ( -0.562 0.000 6.369) 6.394 11.932 ( 1.685 -0.000 0.141) 1.691 12.422 ( 0.632 -0.000 -4.524) 4.568 ======================= Grid point 193 (88/92) ======================= q-point: (-0.38 0.38 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 0.000 -5.115 -0.000) 5.115 0.814 ( 0.000 -6.975 -0.000) 6.975 1.253 ( -0.000 7.887 0.000) 7.887 1.768 ( 0.000 -10.763 -0.000) 10.763 2.008 ( -0.000 3.485 0.000) 3.485 2.260 ( 0.000 -12.242 -0.000) 12.242 2.339 ( -0.000 6.861 0.000) 6.861 2.564 ( 0.000 -0.380 -0.000) 0.380 2.653 ( 0.000 -2.105 -0.000) 2.105 2.822 ( -0.000 1.804 0.000) 1.804 2.922 ( 0.000 -1.265 -0.000) 1.265 3.116 ( -0.000 1.534 0.000) 1.534 3.246 ( 0.000 -1.260 -0.000) 1.260 3.314 ( -0.000 5.921 0.000) 5.921 3.403 ( 0.000 -9.871 -0.000) 9.871 3.638 ( -0.000 0.496 0.000) 0.496 3.675 ( -0.000 1.577 0.000) 1.577 3.815 ( -0.000 7.874 0.000) 7.874 3.926 ( 0.000 -3.255 -0.000) 3.255 3.978 ( 0.000 -3.131 -0.000) 3.131 4.390 ( -0.000 8.329 0.000) 8.329 5.444 ( -0.000 0.541 0.000) 0.541 5.580 ( 0.000 -0.517 -0.000) 0.517 6.492 ( -0.000 0.159 0.000) 0.159 9.463 ( -0.000 0.326 0.000) 0.326 9.510 ( -0.000 0.129 0.000) 0.129 10.177 ( 0.000 -0.336 -0.000) 0.336 11.051 ( 0.000 -0.967 -0.000) 0.967 11.952 ( 0.000 -0.261 -0.000) 0.261 12.450 ( 0.000 -2.072 -0.000) 2.072 ======================= Grid point 194 (89/92) ======================= q-point: ( 0.62 -0.38 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 0.000 0.000 4.896) 4.896 1.472 ( 0.000 0.000 10.889) 10.889 1.607 ( -0.000 -0.000 -4.795) 4.795 1.832 ( 0.000 0.000 30.028) 30.028 2.066 ( 0.000 0.000 1.718) 1.718 2.213 ( -0.000 -0.000 -2.353) 2.353 2.390 ( 0.000 0.000 0.481) 0.481 2.610 ( -0.000 -0.000 -9.588) 9.588 2.691 ( 0.000 0.000 5.199) 5.199 2.703 ( 0.000 0.000 6.949) 6.949 2.855 ( -0.000 -0.000 -3.818) 3.818 2.947 ( -0.000 -0.000 -5.723) 5.723 3.232 ( 0.000 0.000 0.402) 0.402 3.314 ( 0.000 0.000 1.374) 1.374 3.493 ( -0.000 -0.000 -1.983) 1.983 3.662 ( 0.000 0.000 3.443) 3.443 3.840 ( 0.000 0.000 5.580) 5.580 3.866 ( 0.000 0.000 2.605) 2.605 3.934 ( -0.000 -0.000 -2.981) 2.981 3.987 ( 0.000 0.000 1.693) 1.693 4.051 ( -0.000 -0.000 -7.448) 7.448 4.811 ( -0.000 -0.000 -22.344) 22.344 5.971 ( 0.000 0.000 9.759) 9.759 6.433 ( -0.000 -0.000 -2.678) 2.678 9.574 ( 0.000 0.000 5.540) 5.540 9.595 ( 0.000 0.000 4.399) 4.399 10.869 ( 0.000 0.000 23.206) 23.206 11.268 ( 0.000 0.000 7.911) 7.911 11.920 ( -0.000 -0.000 -3.013) 3.013 12.321 ( -0.000 -0.000 -6.558) 6.558 ======================= Grid point 221 (90/92) ======================= q-point: (-0.43 0.43 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( -11.080 0.000 0.000) 11.080 1.042 ( -13.971 0.000 0.000) 13.971 1.214 ( -3.782 0.000 0.000) 3.782 1.838 ( 1.780 -0.000 -0.000) 1.780 1.990 ( -1.514 0.000 0.000) 1.514 2.263 ( 0.660 -0.000 -0.000) 0.660 2.453 ( -1.331 0.000 0.000) 1.331 2.508 ( 10.796 -0.000 -0.000) 10.796 2.522 ( 1.541 -0.000 -0.000) 1.541 2.936 ( -0.482 0.000 0.000) 0.482 2.937 ( -7.696 0.000 0.000) 7.696 3.089 ( 2.626 -0.000 -0.000) 2.626 3.192 ( 2.729 -0.000 -0.000) 2.729 3.242 ( 1.556 -0.000 -0.000) 1.556 3.614 ( -4.824 0.000 0.000) 4.824 3.658 ( -2.300 0.000 0.000) 2.300 3.664 ( -0.484 0.000 0.000) 0.484 3.665 ( 1.268 -0.000 -0.000) 1.268 3.969 ( -0.668 0.000 0.000) 0.668 3.986 ( 3.484 -0.000 -0.000) 3.484 4.277 ( 1.322 -0.000 -0.000) 1.322 5.448 ( -0.834 0.000 0.000) 0.834 5.580 ( 0.458 -0.000 -0.000) 0.458 6.490 ( -0.043 0.000 0.000) 0.043 9.461 ( -0.168 0.000 0.000) 0.168 9.509 ( 0.006 -0.000 -0.000) 0.006 10.182 ( -0.099 0.000 0.000) 0.099 11.063 ( -0.220 0.000 0.000) 0.220 11.929 ( 2.316 -0.000 -0.000) 2.316 12.469 ( 0.215 -0.000 -0.000) 0.215 ======================= Grid point 228 (91/92) ======================= q-point: ( 0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 0.000 0.000 3.292) 3.292 1.105 ( 0.000 0.000 39.025) 39.025 1.270 ( 0.000 0.000 8.597) 8.597 1.737 ( -0.000 -0.000 -7.911) 7.911 2.023 ( 0.000 0.000 2.858) 2.858 2.254 ( -0.000 -0.000 -1.633) 1.633 2.413 ( -0.000 -0.000 -1.903) 1.903 2.593 ( 0.000 0.000 4.163) 4.163 2.665 ( -0.000 -0.000 -0.421) 0.421 2.756 ( -0.000 -0.000 -4.945) 4.945 2.912 ( -0.000 -0.000 -1.781) 1.781 3.061 ( -0.000 -0.000 -5.067) 5.067 3.240 ( -0.000 -0.000 -1.186) 1.186 3.262 ( 0.000 0.000 3.184) 3.184 3.559 ( -0.000 -0.000 -4.675) 4.675 3.596 ( 0.000 0.000 3.024) 3.024 3.713 ( 0.000 0.000 6.612) 6.612 3.784 ( 0.000 0.000 5.346) 5.346 3.966 ( 0.000 0.000 0.545) 0.545 3.995 ( -0.000 -0.000 -2.650) 2.650 4.210 ( -0.000 -0.000 -7.447) 7.447 5.198 ( -0.000 -0.000 -16.955) 16.955 5.767 ( 0.000 0.000 10.942) 10.942 6.474 ( -0.000 -0.000 -1.525) 1.525 9.488 ( 0.000 0.000 2.934) 2.934 9.529 ( 0.000 0.000 2.119) 2.119 10.411 ( 0.000 0.000 20.736) 20.736 11.124 ( 0.000 0.000 6.006) 6.006 11.951 ( -0.000 -0.000 -0.528) 0.528 12.429 ( -0.000 -0.000 -4.053) 4.053 ======================= Grid point 262 (92/92) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( -0.000 0.000 0.000) 0.000 0.880 ( -0.000 0.000 -0.000) 0.000 1.177 ( 0.000 0.000 0.000) 0.000 1.848 ( 0.000 0.000 -0.000) 0.000 1.974 ( -0.000 0.000 0.000) 0.000 2.271 ( 0.000 0.000 0.000) 0.000 2.436 ( 0.000 0.000 0.000) 0.000 2.548 ( 0.000 0.000 -0.000) 0.000 2.673 ( -0.000 0.000 0.000) 0.000 2.804 ( -0.000 0.000 0.000) 0.000 2.928 ( -0.000 0.000 -0.000) 0.000 3.118 ( -0.000 0.000 -0.000) 0.000 3.223 ( -0.000 0.000 0.000) 0.000 3.258 ( -0.000 0.000 -0.000) 0.000 3.561 ( 0.000 0.000 0.000) 0.000 3.633 ( 0.000 0.000 0.000) 0.000 3.659 ( 0.000 0.000 0.000) 0.000 3.678 ( 0.000 0.000 0.000) 0.000 3.961 ( -0.000 0.000 0.000) 0.000 4.023 ( -0.000 0.000 -0.000) 0.000 4.293 ( -0.000 0.000 -0.000) 0.000 5.438 ( -0.000 0.000 0.000) 0.000 5.585 ( -0.000 0.000 -0.000) 0.000 6.490 ( 0.000 0.000 -0.000) 0.000 9.460 ( 0.000 0.000 -0.000) 0.000 9.509 ( -0.000 0.000 0.000) 0.000 10.180 ( -0.000 0.000 0.000) 0.000 11.060 ( -0.000 0.000 0.000) 0.000 11.954 ( -0.000 0.000 0.000) 0.000 12.470 ( -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 3/13440 10.0 189.531 132.575 166.557 0.000 0.000 -0.000 3/13440 20.0 40.261 29.331 55.907 0.000 0.000 -0.000 3/13440 30.0 15.804 10.953 25.335 0.000 0.000 -0.000 3/13440 40.0 8.968 6.108 15.699 0.000 0.000 -0.000 3/13440 50.0 6.156 4.180 11.487 0.000 0.000 -0.000 3/13440 60.0 4.687 3.187 9.188 0.000 0.000 -0.000 3/13440 70.0 3.796 2.588 7.739 0.000 0.000 -0.000 3/13440 80.0 3.199 2.186 6.736 0.000 0.000 -0.000 3/13440 90.0 2.770 1.899 5.998 0.000 0.000 -0.000 3/13440 100.0 2.448 1.682 5.429 0.000 0.000 -0.000 3/13440 110.0 2.196 1.512 4.975 0.000 0.000 -0.000 3/13440 120.0 1.993 1.375 4.604 0.000 0.000 -0.000 3/13440 130.0 1.826 1.263 4.292 0.000 0.000 -0.000 3/13440 140.0 1.686 1.168 4.027 0.000 0.000 -0.000 3/13440 150.0 1.567 1.087 3.796 0.000 0.000 -0.000 3/13440 160.0 1.464 1.017 3.593 0.000 0.000 -0.000 3/13440 170.0 1.374 0.956 3.413 0.000 0.000 -0.000 3/13440 180.0 1.295 0.903 3.252 0.000 0.000 -0.000 3/13440 190.0 1.225 0.855 3.106 0.000 0.000 -0.000 3/13440 200.0 1.163 0.812 2.973 0.000 0.000 -0.000 3/13440 210.0 1.106 0.773 2.852 0.000 0.000 -0.000 3/13440 220.0 1.055 0.738 2.740 0.000 0.000 -0.000 3/13440 230.0 1.008 0.706 2.637 0.000 0.000 -0.000 3/13440 240.0 0.966 0.677 2.542 0.000 0.000 -0.000 3/13440 250.0 0.927 0.650 2.453 0.000 0.000 -0.000 3/13440 260.0 0.891 0.625 2.370 0.000 0.000 -0.000 3/13440 270.0 0.858 0.602 2.293 0.000 0.000 -0.000 3/13440 280.0 0.827 0.581 2.220 0.000 0.000 -0.000 3/13440 290.0 0.798 0.561 2.152 0.000 0.000 -0.000 3/13440 300.0 0.772 0.543 2.088 0.000 0.000 -0.000 3/13440 310.0 0.747 0.525 2.028 0.000 0.000 -0.000 3/13440 320.0 0.723 0.509 1.971 0.000 0.000 -0.000 3/13440 330.0 0.701 0.494 1.917 0.000 0.000 -0.000 3/13440 340.0 0.681 0.479 1.865 0.000 0.000 -0.000 3/13440 350.0 0.661 0.466 1.817 0.000 0.000 -0.000 3/13440 360.0 0.643 0.453 1.771 0.000 0.000 -0.000 3/13440 370.0 0.626 0.441 1.727 0.000 0.000 -0.000 3/13440 380.0 0.609 0.429 1.685 0.000 0.000 -0.000 3/13440 390.0 0.593 0.419 1.645 0.000 0.000 -0.000 3/13440 400.0 0.579 0.408 1.607 0.000 0.000 -0.000 3/13440 410.0 0.565 0.398 1.571 0.000 0.000 -0.000 3/13440 420.0 0.551 0.389 1.536 0.000 0.000 -0.000 3/13440 430.0 0.538 0.380 1.503 0.000 0.000 -0.000 3/13440 440.0 0.526 0.371 1.471 0.000 0.000 -0.000 3/13440 450.0 0.514 0.363 1.441 0.000 0.000 -0.000 3/13440 460.0 0.503 0.355 1.411 0.000 0.000 -0.000 3/13440 470.0 0.493 0.348 1.383 0.000 0.000 -0.000 3/13440 480.0 0.482 0.341 1.356 0.000 0.000 -0.000 3/13440 490.0 0.473 0.334 1.330 0.000 0.000 -0.000 3/13440 500.0 0.463 0.327 1.305 0.000 0.000 -0.000 3/13440 510.0 0.454 0.321 1.281 0.000 0.000 -0.000 3/13440 520.0 0.445 0.315 1.257 0.000 0.000 -0.000 3/13440 530.0 0.437 0.309 1.235 0.000 0.000 -0.000 3/13440 540.0 0.429 0.303 1.213 0.000 0.000 -0.000 3/13440 550.0 0.421 0.298 1.192 0.000 0.000 -0.000 3/13440 560.0 0.414 0.292 1.172 0.000 0.000 -0.000 3/13440 570.0 0.406 0.287 1.152 0.000 0.000 -0.000 3/13440 580.0 0.399 0.282 1.133 0.000 0.000 -0.000 3/13440 590.0 0.393 0.278 1.115 0.000 0.000 -0.000 3/13440 600.0 0.386 0.273 1.097 0.000 0.000 -0.000 3/13440 610.0 0.380 0.269 1.080 0.000 0.000 -0.000 3/13440 620.0 0.374 0.264 1.063 0.000 0.000 -0.000 3/13440 630.0 0.368 0.260 1.047 0.000 0.000 -0.000 3/13440 640.0 0.362 0.256 1.032 0.000 0.000 -0.000 3/13440 650.0 0.356 0.252 1.016 0.000 0.000 -0.000 3/13440 660.0 0.351 0.248 1.001 0.000 0.000 -0.000 3/13440 670.0 0.346 0.245 0.987 0.000 0.000 -0.000 3/13440 680.0 0.341 0.241 0.973 0.000 0.000 -0.000 3/13440 690.0 0.336 0.238 0.960 0.000 0.000 -0.000 3/13440 700.0 0.331 0.234 0.946 0.000 0.000 -0.000 3/13440 710.0 0.326 0.231 0.933 0.000 0.000 -0.000 3/13440 720.0 0.322 0.228 0.921 0.000 0.000 -0.000 3/13440 730.0 0.317 0.225 0.909 0.000 0.000 -0.000 3/13440 740.0 0.313 0.222 0.897 0.000 0.000 -0.000 3/13440 750.0 0.309 0.219 0.885 0.000 0.000 -0.000 3/13440 760.0 0.305 0.216 0.874 0.000 0.000 -0.000 3/13440 770.0 0.301 0.213 0.863 0.000 0.000 -0.000 3/13440 780.0 0.297 0.210 0.852 0.000 0.000 -0.000 3/13440 790.0 0.293 0.208 0.842 0.000 0.000 -0.000 3/13440 800.0 0.290 0.205 0.832 0.000 0.000 -0.000 3/13440 810.0 0.286 0.203 0.822 0.000 0.000 -0.000 3/13440 820.0 0.283 0.200 0.812 0.000 0.000 -0.000 3/13440 830.0 0.279 0.198 0.802 0.000 0.000 -0.000 3/13440 840.0 0.276 0.195 0.793 0.000 0.000 -0.000 3/13440 850.0 0.273 0.193 0.784 0.000 0.000 -0.000 3/13440 860.0 0.270 0.191 0.775 0.000 0.000 -0.000 3/13440 870.0 0.267 0.189 0.766 0.000 0.000 -0.000 3/13440 880.0 0.263 0.187 0.758 0.000 0.000 -0.000 3/13440 890.0 0.261 0.185 0.750 0.000 0.000 -0.000 3/13440 900.0 0.258 0.182 0.742 0.000 0.000 -0.000 3/13440 910.0 0.255 0.180 0.734 0.000 0.000 -0.000 3/13440 920.0 0.252 0.179 0.726 0.000 0.000 -0.000 3/13440 930.0 0.249 0.177 0.718 0.000 0.000 -0.000 3/13440 940.0 0.247 0.175 0.711 0.000 0.000 -0.000 3/13440 950.0 0.244 0.173 0.703 0.000 0.000 -0.000 3/13440 960.0 0.242 0.171 0.696 0.000 0.000 -0.000 3/13440 970.0 0.239 0.169 0.689 0.000 0.000 -0.000 3/13440 980.0 0.237 0.168 0.682 0.000 0.000 -0.000 3/13440 990.0 0.234 0.166 0.676 0.000 0.000 -0.000 3/13440 1000.0 0.232 0.164 0.669 0.000 0.000 -0.000 3/13440 Thermal conductivity related properties were written into "kappa-m14112.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:11:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|