----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:40:04]------------------------- 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 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/a (88) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.719652170000000 2.719652170000000 5.813541575000000 b 2.719652170000000 -2.719652170000000 5.813541575000000 c 2.719652170000000 2.719652170000000 -5.813541575000000 Atomic positions (fractional): *1 F 0.42064881516555 0.84055687282832 0.09008160164225 18.998 2 F 0.08056721352330 0.67064881516555 0.08009194233724 18.998 3 F 0.59055687282832 0.00047527118606 0.91990805766276 18.998 4 F 0.75047527118606 0.33056721352330 0.90991839835775 18.998 5 F 0.99952472881394 0.91943278647670 0.59008160164225 18.998 6 F 0.15944312717168 0.24952472881394 0.58009194233724 18.998 7 F 0.66943278647670 0.57935118483445 0.41990805766276 18.998 8 F 0.32935118483445 0.40944312717168 0.40991839835775 18.998 *9 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 10 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 *11 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 12 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.439304340000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.439304340000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.627083150000001 Atomic positions (fractional): *1 F 0.75499482965251 0.33508677198975 0.08556204317581 18.998 > 1 2 F 0.33508677198975 0.74500517034749 0.33556204317581 18.998 > 2 3 F 0.66491322801025 0.25499482965251 0.33556204317581 18.998 > 3 4 F 0.24500517034749 0.66491322801025 0.08556204317581 18.998 > 4 5 F 0.75499482965251 0.83508677198975 0.16443795682419 18.998 > 5 6 F 0.83508677198975 0.74500517034749 0.41443795682419 18.998 > 6 7 F 0.16491322801025 0.25499482965251 0.41443795682419 18.998 > 7 8 F 0.24500517034749 0.16491322801025 0.16443795682419 18.998 > 8 9 F 0.25499482965251 0.83508677198975 0.58556204317581 18.998 > 1 10 F 0.83508677198975 0.24500517034749 0.83556204317581 18.998 > 2 11 F 0.16491322801025 0.75499482965251 0.83556204317581 18.998 > 3 12 F 0.74500517034749 0.16491322801025 0.58556204317581 18.998 > 4 13 F 0.25499482965251 0.33508677198975 0.66443795682419 18.998 > 5 14 F 0.33508677198975 0.24500517034749 0.91443795682419 18.998 > 6 15 F 0.66491322801025 0.75499482965251 0.91443795682419 18.998 > 7 16 F 0.74500517034749 0.66491322801025 0.66443795682419 18.998 > 8 *17 Zn 0.50000000000000 0.00000000000000 0.25000000000000 65.380 > 9 18 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 10 19 Zn 0.00000000000000 0.50000000000000 0.75000000000000 65.380 > 9 20 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 10 *21 Sr 0.00000000000000 0.50000000000000 0.25000000000000 87.620 > 11 22 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 12 23 Sr 0.50000000000000 0.00000000000000 0.75000000000000 87.620 > 11 24 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.878608679999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.878608679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.627083150000001 Atomic positions (fractional): *1 F 0.37749741482625 0.16754338599487 0.08556204317581 18.998 > 1 2 F 0.87749741482625 0.16754338599487 0.08556204317581 18.998 > 1 3 F 0.37749741482625 0.66754338599487 0.08556204317581 18.998 > 1 4 F 0.87749741482625 0.66754338599487 0.08556204317581 18.998 > 1 5 F 0.16754338599487 0.37250258517375 0.33556204317581 18.998 > 2 6 F 0.66754338599487 0.37250258517375 0.33556204317581 18.998 > 2 7 F 0.16754338599487 0.87250258517375 0.33556204317581 18.998 > 2 8 F 0.66754338599487 0.87250258517375 0.33556204317581 18.998 > 2 9 F 0.33245661400513 0.12749741482625 0.33556204317581 18.998 > 3 10 F 0.83245661400513 0.12749741482625 0.33556204317581 18.998 > 3 11 F 0.33245661400513 0.62749741482625 0.33556204317581 18.998 > 3 12 F 0.83245661400513 0.62749741482625 0.33556204317581 18.998 > 3 13 F 0.12250258517375 0.33245661400513 0.08556204317581 18.998 > 4 14 F 0.62250258517375 0.33245661400513 0.08556204317581 18.998 > 4 15 F 0.12250258517375 0.83245661400513 0.08556204317581 18.998 > 4 16 F 0.62250258517375 0.83245661400513 0.08556204317581 18.998 > 4 17 F 0.37749741482625 0.41754338599487 0.16443795682419 18.998 > 5 18 F 0.87749741482625 0.41754338599487 0.16443795682419 18.998 > 5 19 F 0.37749741482625 0.91754338599487 0.16443795682419 18.998 > 5 20 F 0.87749741482625 0.91754338599487 0.16443795682419 18.998 > 5 21 F 0.41754338599487 0.37250258517375 0.41443795682419 18.998 > 6 22 F 0.91754338599487 0.37250258517375 0.41443795682419 18.998 > 6 23 F 0.41754338599487 0.87250258517375 0.41443795682419 18.998 > 6 24 F 0.91754338599487 0.87250258517375 0.41443795682419 18.998 > 6 25 F 0.08245661400513 0.12749741482625 0.41443795682419 18.998 > 7 26 F 0.58245661400513 0.12749741482625 0.41443795682419 18.998 > 7 27 F 0.08245661400513 0.62749741482625 0.41443795682419 18.998 > 7 28 F 0.58245661400513 0.62749741482625 0.41443795682419 18.998 > 7 29 F 0.12250258517375 0.08245661400513 0.16443795682419 18.998 > 8 30 F 0.62250258517375 0.08245661400513 0.16443795682419 18.998 > 8 31 F 0.12250258517375 0.58245661400513 0.16443795682419 18.998 > 8 32 F 0.62250258517375 0.58245661400513 0.16443795682419 18.998 > 8 33 F 0.12749741482625 0.41754338599487 0.58556204317581 18.998 > 1 34 F 0.62749741482625 0.41754338599487 0.58556204317581 18.998 > 1 35 F 0.12749741482625 0.91754338599487 0.58556204317581 18.998 > 1 36 F 0.62749741482625 0.91754338599487 0.58556204317581 18.998 > 1 37 F 0.41754338599487 0.12250258517375 0.83556204317581 18.998 > 2 38 F 0.91754338599487 0.12250258517375 0.83556204317581 18.998 > 2 39 F 0.41754338599487 0.62250258517375 0.83556204317581 18.998 > 2 40 F 0.91754338599487 0.62250258517375 0.83556204317581 18.998 > 2 41 F 0.08245661400513 0.37749741482625 0.83556204317581 18.998 > 3 42 F 0.58245661400513 0.37749741482625 0.83556204317581 18.998 > 3 43 F 0.08245661400513 0.87749741482625 0.83556204317581 18.998 > 3 44 F 0.58245661400513 0.87749741482625 0.83556204317581 18.998 > 3 45 F 0.37250258517375 0.08245661400513 0.58556204317581 18.998 > 4 46 F 0.87250258517375 0.08245661400513 0.58556204317581 18.998 > 4 47 F 0.37250258517375 0.58245661400513 0.58556204317581 18.998 > 4 48 F 0.87250258517375 0.58245661400513 0.58556204317581 18.998 > 4 49 F 0.12749741482625 0.16754338599487 0.66443795682419 18.998 > 5 50 F 0.62749741482625 0.16754338599487 0.66443795682419 18.998 > 5 51 F 0.12749741482625 0.66754338599487 0.66443795682419 18.998 > 5 52 F 0.62749741482625 0.66754338599487 0.66443795682419 18.998 > 5 53 F 0.16754338599487 0.12250258517375 0.91443795682419 18.998 > 6 54 F 0.66754338599487 0.12250258517375 0.91443795682419 18.998 > 6 55 F 0.16754338599487 0.62250258517375 0.91443795682419 18.998 > 6 56 F 0.66754338599487 0.62250258517375 0.91443795682419 18.998 > 6 57 F 0.33245661400513 0.37749741482625 0.91443795682419 18.998 > 7 58 F 0.83245661400513 0.37749741482625 0.91443795682419 18.998 > 7 59 F 0.33245661400513 0.87749741482625 0.91443795682419 18.998 > 7 60 F 0.83245661400513 0.87749741482625 0.91443795682419 18.998 > 7 61 F 0.37250258517375 0.33245661400513 0.66443795682419 18.998 > 8 62 F 0.87250258517375 0.33245661400513 0.66443795682419 18.998 > 8 63 F 0.37250258517375 0.83245661400513 0.66443795682419 18.998 > 8 64 F 0.87250258517375 0.83245661400513 0.66443795682419 18.998 > 8 *65 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 9 66 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 9 67 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 9 68 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 9 69 Zn 0.25000000000000 0.25000000000000 0.00000000000000 65.380 > 10 70 Zn 0.75000000000000 0.25000000000000 0.00000000000000 65.380 > 10 71 Zn 0.25000000000000 0.75000000000000 0.00000000000000 65.380 > 10 72 Zn 0.75000000000000 0.75000000000000 0.00000000000000 65.380 > 10 73 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 9 74 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 9 75 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 9 76 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 9 77 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 10 78 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 10 79 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 10 80 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 10 *81 Sr 0.00000000000000 0.25000000000000 0.25000000000000 87.620 > 11 82 Sr 0.50000000000000 0.25000000000000 0.25000000000000 87.620 > 11 83 Sr 0.00000000000000 0.75000000000000 0.25000000000000 87.620 > 11 84 Sr 0.50000000000000 0.75000000000000 0.25000000000000 87.620 > 11 85 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 12 86 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 12 87 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 12 88 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 12 89 Sr 0.25000000000000 0.00000000000000 0.75000000000000 87.620 > 11 90 Sr 0.75000000000000 0.00000000000000 0.75000000000000 87.620 > 11 91 Sr 0.25000000000000 0.50000000000000 0.75000000000000 87.620 > 11 92 Sr 0.75000000000000 0.50000000000000 0.75000000000000 87.620 > 11 93 Sr 0.25000000000000 0.25000000000000 0.50000000000000 87.620 > 12 94 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 > 12 95 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 > 12 96 Sr 0.75000000000000 0.75000000000000 0.50000000000000 87.620 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3433223 -0.0000000 0.0000000 0.0000000 2.3433223 0.0000000 0.0000000 0.0000000 2.3294980 -------------------------- Born effective charges -------------------------- 1 F -1.1977284 0.2219005 -0.2168538 0.2228434 -1.0945190 -0.0240752 -0.2435615 -0.0126380 -1.1284558 2 F -1.0945190 -0.2228434 -0.0240752 -0.2219005 -1.1977284 0.2168538 -0.0126380 0.2435615 -1.1284558 3 F -1.0945190 -0.2228434 0.0240752 -0.2219005 -1.1977284 -0.2168538 0.0126380 -0.2435615 -1.1284558 4 F -1.1977284 0.2219005 0.2168538 0.2228434 -1.0945190 0.0240752 0.2435615 0.0126380 -1.1284558 5 F -1.1977284 0.2219005 0.2168538 0.2228434 -1.0945190 0.0240752 0.2435615 0.0126380 -1.1284558 6 F -1.0945190 -0.2228434 0.0240752 -0.2219005 -1.1977284 -0.2168538 0.0126380 -0.2435615 -1.1284558 7 F -1.0945190 -0.2228434 -0.0240752 -0.2219005 -1.1977284 0.2168538 -0.0126380 0.2435615 -1.1284558 8 F -1.1977284 0.2219005 -0.2168538 0.2228434 -1.0945190 -0.0240752 -0.2435615 -0.0126380 -1.1284558 9 Zn 2.1395188 -0.0210923 0.0000000 0.0210923 2.1395188 0.0000000 -0.0000000 0.0000000 1.9926407 10 Zn 2.1395188 -0.0210923 0.0000000 0.0210923 2.1395188 0.0000000 -0.0000000 0.0000000 1.9926407 11 Sr 2.4449760 0.0229781 0.0000000 -0.0229781 2.4449760 0.0000000 -0.0000000 0.0000000 2.5211826 12 Sr 2.4449760 0.0229781 0.0000000 -0.0229781 2.4449760 0.0000000 -0.0000000 0.0000000 2.5211826 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 6624/6624 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 696 Number of blocks in projector: 696 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 146 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 92 Use standard eigh solver. Tree of FC basis block matrices: - (696, 682), data: False |-- (92, 89), data: True |-- (146, 143), data: True |-- (178, 174), data: True |-- (280, 276), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.546 Solver_block: 200 / 240 - Time: 0.541 Solver_block: 240 / 240 - Time: 0.266 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.362 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 6624/6624 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 696 Number of blocks in projector: 696 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 146 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 92 Use standard eigh solver. Tree of FC basis block matrices: - (696, 682), data: False |-- (92, 89), data: True |-- (146, 143), data: True |-- (178, 174), data: True |-- (280, 276), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 20:40:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:40:14]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/a (88) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.719652170000000 2.719652170000000 5.813541575000000 b 2.719652170000000 -2.719652170000000 5.813541575000000 c 2.719652170000000 2.719652170000000 -5.813541575000000 Atomic positions (fractional): 1 F 0.42064881516555 0.84055687282832 0.09008160164225 18.998 2 F 0.08056721352330 0.67064881516555 0.08009194233724 18.998 3 F 0.59055687282832 0.00047527118606 0.91990805766276 18.998 4 F 0.75047527118606 0.33056721352330 0.90991839835775 18.998 5 F 0.99952472881394 0.91943278647670 0.59008160164225 18.998 6 F 0.15944312717168 0.24952472881394 0.58009194233724 18.998 7 F 0.66943278647670 0.57935118483445 0.41990805766276 18.998 8 F 0.32935118483445 0.40944312717168 0.40991839835775 18.998 9 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 10 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 11 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 12 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.878608679999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.878608679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.627083150000001 Atomic positions (fractional): 1 F 0.37749741482625 0.16754338599487 0.08556204317581 18.998 > 1 2 F 0.87749741482625 0.16754338599487 0.08556204317581 18.998 > 1 3 F 0.37749741482625 0.66754338599487 0.08556204317581 18.998 > 1 4 F 0.87749741482625 0.66754338599487 0.08556204317581 18.998 > 1 5 F 0.16754338599487 0.37250258517375 0.33556204317581 18.998 > 5 6 F 0.66754338599487 0.37250258517375 0.33556204317581 18.998 > 5 7 F 0.16754338599487 0.87250258517375 0.33556204317581 18.998 > 5 8 F 0.66754338599487 0.87250258517375 0.33556204317581 18.998 > 5 9 F 0.33245661400513 0.12749741482625 0.33556204317581 18.998 > 9 10 F 0.83245661400513 0.12749741482625 0.33556204317581 18.998 > 9 11 F 0.33245661400513 0.62749741482625 0.33556204317581 18.998 > 9 12 F 0.83245661400513 0.62749741482625 0.33556204317581 18.998 > 9 13 F 0.12250258517375 0.33245661400513 0.08556204317581 18.998 > 13 14 F 0.62250258517375 0.33245661400513 0.08556204317581 18.998 > 13 15 F 0.12250258517375 0.83245661400513 0.08556204317581 18.998 > 13 16 F 0.62250258517375 0.83245661400513 0.08556204317581 18.998 > 13 17 F 0.37749741482625 0.41754338599487 0.16443795682419 18.998 > 17 18 F 0.87749741482625 0.41754338599487 0.16443795682419 18.998 > 17 19 F 0.37749741482625 0.91754338599487 0.16443795682419 18.998 > 17 20 F 0.87749741482625 0.91754338599487 0.16443795682419 18.998 > 17 21 F 0.41754338599487 0.37250258517375 0.41443795682419 18.998 > 21 22 F 0.91754338599487 0.37250258517375 0.41443795682419 18.998 > 21 23 F 0.41754338599487 0.87250258517375 0.41443795682419 18.998 > 21 24 F 0.91754338599487 0.87250258517375 0.41443795682419 18.998 > 21 25 F 0.08245661400513 0.12749741482625 0.41443795682419 18.998 > 25 26 F 0.58245661400513 0.12749741482625 0.41443795682419 18.998 > 25 27 F 0.08245661400513 0.62749741482625 0.41443795682419 18.998 > 25 28 F 0.58245661400513 0.62749741482625 0.41443795682419 18.998 > 25 29 F 0.12250258517375 0.08245661400513 0.16443795682419 18.998 > 29 30 F 0.62250258517375 0.08245661400513 0.16443795682419 18.998 > 29 31 F 0.12250258517375 0.58245661400513 0.16443795682419 18.998 > 29 32 F 0.62250258517375 0.58245661400513 0.16443795682419 18.998 > 29 33 F 0.12749741482625 0.41754338599487 0.58556204317581 18.998 > 1 34 F 0.62749741482625 0.41754338599487 0.58556204317581 18.998 > 1 35 F 0.12749741482625 0.91754338599487 0.58556204317581 18.998 > 1 36 F 0.62749741482625 0.91754338599487 0.58556204317581 18.998 > 1 37 F 0.41754338599487 0.12250258517375 0.83556204317581 18.998 > 5 38 F 0.91754338599487 0.12250258517375 0.83556204317581 18.998 > 5 39 F 0.41754338599487 0.62250258517375 0.83556204317581 18.998 > 5 40 F 0.91754338599487 0.62250258517375 0.83556204317581 18.998 > 5 41 F 0.08245661400513 0.37749741482625 0.83556204317581 18.998 > 9 42 F 0.58245661400513 0.37749741482625 0.83556204317581 18.998 > 9 43 F 0.08245661400513 0.87749741482625 0.83556204317581 18.998 > 9 44 F 0.58245661400513 0.87749741482625 0.83556204317581 18.998 > 9 45 F 0.37250258517375 0.08245661400513 0.58556204317581 18.998 > 13 46 F 0.87250258517375 0.08245661400513 0.58556204317581 18.998 > 13 47 F 0.37250258517375 0.58245661400513 0.58556204317581 18.998 > 13 48 F 0.87250258517375 0.58245661400513 0.58556204317581 18.998 > 13 49 F 0.12749741482625 0.16754338599487 0.66443795682419 18.998 > 17 50 F 0.62749741482625 0.16754338599487 0.66443795682419 18.998 > 17 51 F 0.12749741482625 0.66754338599487 0.66443795682419 18.998 > 17 52 F 0.62749741482625 0.66754338599487 0.66443795682419 18.998 > 17 53 F 0.16754338599487 0.12250258517375 0.91443795682419 18.998 > 21 54 F 0.66754338599487 0.12250258517375 0.91443795682419 18.998 > 21 55 F 0.16754338599487 0.62250258517375 0.91443795682419 18.998 > 21 56 F 0.66754338599487 0.62250258517375 0.91443795682419 18.998 > 21 57 F 0.33245661400513 0.37749741482625 0.91443795682419 18.998 > 25 58 F 0.83245661400513 0.37749741482625 0.91443795682419 18.998 > 25 59 F 0.33245661400513 0.87749741482625 0.91443795682419 18.998 > 25 60 F 0.83245661400513 0.87749741482625 0.91443795682419 18.998 > 25 61 F 0.37250258517375 0.33245661400513 0.66443795682419 18.998 > 29 62 F 0.87250258517375 0.33245661400513 0.66443795682419 18.998 > 29 63 F 0.37250258517375 0.83245661400513 0.66443795682419 18.998 > 29 64 F 0.87250258517375 0.83245661400513 0.66443795682419 18.998 > 29 65 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 65 66 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 65 67 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 65 68 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 65 69 Zn 0.25000000000000 0.25000000000000 0.00000000000000 65.380 > 69 70 Zn 0.75000000000000 0.25000000000000 0.00000000000000 65.380 > 69 71 Zn 0.25000000000000 0.75000000000000 0.00000000000000 65.380 > 69 72 Zn 0.75000000000000 0.75000000000000 0.00000000000000 65.380 > 69 73 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 65 74 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 65 75 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 65 76 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 65 77 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 69 78 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 69 79 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 69 80 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 69 81 Sr 0.00000000000000 0.25000000000000 0.25000000000000 87.620 > 81 82 Sr 0.50000000000000 0.25000000000000 0.25000000000000 87.620 > 81 83 Sr 0.00000000000000 0.75000000000000 0.25000000000000 87.620 > 81 84 Sr 0.50000000000000 0.75000000000000 0.25000000000000 87.620 > 81 85 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 85 86 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 85 87 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 85 88 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 85 89 Sr 0.25000000000000 0.00000000000000 0.75000000000000 87.620 > 81 90 Sr 0.75000000000000 0.00000000000000 0.75000000000000 87.620 > 81 91 Sr 0.25000000000000 0.50000000000000 0.75000000000000 87.620 > 81 92 Sr 0.75000000000000 0.50000000000000 0.75000000000000 87.620 > 81 93 Sr 0.25000000000000 0.25000000000000 0.50000000000000 87.620 > 85 94 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 > 85 95 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 > 85 96 Sr 0.75000000000000 0.75000000000000 0.50000000000000 87.620 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3433223 -0.0000000 0.0000000 0.0000000 2.3433223 0.0000000 0.0000000 0.0000000 2.3294980 -------------------------- Born effective charges -------------------------- 1 F -1.1977284 0.2219005 -0.2168538 0.2228434 -1.0945190 -0.0240752 -0.2435615 -0.0126380 -1.1284558 2 F -1.0945190 -0.2228434 -0.0240752 -0.2219005 -1.1977284 0.2168538 -0.0126380 0.2435615 -1.1284558 3 F -1.0945190 -0.2228434 0.0240752 -0.2219005 -1.1977284 -0.2168538 0.0126380 -0.2435615 -1.1284558 4 F -1.1977284 0.2219005 0.2168538 0.2228434 -1.0945190 0.0240752 0.2435615 0.0126380 -1.1284558 5 F -1.1977284 0.2219005 0.2168538 0.2228434 -1.0945190 0.0240752 0.2435615 0.0126380 -1.1284558 6 F -1.0945190 -0.2228434 0.0240752 -0.2219005 -1.1977284 -0.2168538 0.0126380 -0.2435615 -1.1284558 7 F -1.0945190 -0.2228434 -0.0240752 -0.2219005 -1.1977284 0.2168538 -0.0126380 0.2435615 -1.1284558 8 F -1.1977284 0.2219005 -0.2168538 0.2228434 -1.0945190 -0.0240752 -0.2435615 -0.0126380 -1.1284558 9 Zn 2.1395188 -0.0210923 0.0000000 0.0210923 2.1395188 0.0000000 -0.0000000 0.0000000 1.9926407 10 Zn 2.1395188 -0.0210923 0.0000000 0.0210923 2.1395188 0.0000000 -0.0000000 0.0000000 1.9926407 11 Sr 2.4449760 0.0229781 0.0000000 -0.0229781 2.4449760 0.0000000 -0.0000000 0.0000000 2.5211826 12 Sr 2.4449760 0.0229781 0.0000000 -0.0229781 2.4449760 0.0000000 -0.0000000 0.0000000 2.5211826 ---------------------------------------------------------------------------- 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[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (xy) 0.00000001 (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 20:40:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:40:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/a (88) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.719652170000000 2.719652170000000 5.813541575000000 b 2.719652170000000 -2.719652170000000 5.813541575000000 c 2.719652170000000 2.719652170000000 -5.813541575000000 Atomic positions (fractional): 1 F 0.42064881516555 0.84055687282832 0.09008160164225 18.998 2 F 0.08056721352330 0.67064881516555 0.08009194233724 18.998 3 F 0.59055687282832 0.00047527118606 0.91990805766276 18.998 4 F 0.75047527118606 0.33056721352330 0.90991839835775 18.998 5 F 0.99952472881394 0.91943278647670 0.59008160164225 18.998 6 F 0.15944312717168 0.24952472881394 0.58009194233724 18.998 7 F 0.66943278647670 0.57935118483445 0.41990805766276 18.998 8 F 0.32935118483445 0.40944312717168 0.40991839835775 18.998 9 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 10 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 11 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 12 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.878608679999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.878608679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.627083150000001 Atomic positions (fractional): 1 F 0.37749741482625 0.16754338599487 0.08556204317581 18.998 > 1 2 F 0.87749741482625 0.16754338599487 0.08556204317581 18.998 > 1 3 F 0.37749741482625 0.66754338599487 0.08556204317581 18.998 > 1 4 F 0.87749741482625 0.66754338599487 0.08556204317581 18.998 > 1 5 F 0.16754338599487 0.37250258517375 0.33556204317581 18.998 > 5 6 F 0.66754338599487 0.37250258517375 0.33556204317581 18.998 > 5 7 F 0.16754338599487 0.87250258517375 0.33556204317581 18.998 > 5 8 F 0.66754338599487 0.87250258517375 0.33556204317581 18.998 > 5 9 F 0.33245661400513 0.12749741482625 0.33556204317581 18.998 > 9 10 F 0.83245661400513 0.12749741482625 0.33556204317581 18.998 > 9 11 F 0.33245661400513 0.62749741482625 0.33556204317581 18.998 > 9 12 F 0.83245661400513 0.62749741482625 0.33556204317581 18.998 > 9 13 F 0.12250258517375 0.33245661400513 0.08556204317581 18.998 > 13 14 F 0.62250258517375 0.33245661400513 0.08556204317581 18.998 > 13 15 F 0.12250258517375 0.83245661400513 0.08556204317581 18.998 > 13 16 F 0.62250258517375 0.83245661400513 0.08556204317581 18.998 > 13 17 F 0.37749741482625 0.41754338599487 0.16443795682419 18.998 > 17 18 F 0.87749741482625 0.41754338599487 0.16443795682419 18.998 > 17 19 F 0.37749741482625 0.91754338599487 0.16443795682419 18.998 > 17 20 F 0.87749741482625 0.91754338599487 0.16443795682419 18.998 > 17 21 F 0.41754338599487 0.37250258517375 0.41443795682419 18.998 > 21 22 F 0.91754338599487 0.37250258517375 0.41443795682419 18.998 > 21 23 F 0.41754338599487 0.87250258517375 0.41443795682419 18.998 > 21 24 F 0.91754338599487 0.87250258517375 0.41443795682419 18.998 > 21 25 F 0.08245661400513 0.12749741482625 0.41443795682419 18.998 > 25 26 F 0.58245661400513 0.12749741482625 0.41443795682419 18.998 > 25 27 F 0.08245661400513 0.62749741482625 0.41443795682419 18.998 > 25 28 F 0.58245661400513 0.62749741482625 0.41443795682419 18.998 > 25 29 F 0.12250258517375 0.08245661400513 0.16443795682419 18.998 > 29 30 F 0.62250258517375 0.08245661400513 0.16443795682419 18.998 > 29 31 F 0.12250258517375 0.58245661400513 0.16443795682419 18.998 > 29 32 F 0.62250258517375 0.58245661400513 0.16443795682419 18.998 > 29 33 F 0.12749741482625 0.41754338599487 0.58556204317581 18.998 > 1 34 F 0.62749741482625 0.41754338599487 0.58556204317581 18.998 > 1 35 F 0.12749741482625 0.91754338599487 0.58556204317581 18.998 > 1 36 F 0.62749741482625 0.91754338599487 0.58556204317581 18.998 > 1 37 F 0.41754338599487 0.12250258517375 0.83556204317581 18.998 > 5 38 F 0.91754338599487 0.12250258517375 0.83556204317581 18.998 > 5 39 F 0.41754338599487 0.62250258517375 0.83556204317581 18.998 > 5 40 F 0.91754338599487 0.62250258517375 0.83556204317581 18.998 > 5 41 F 0.08245661400513 0.37749741482625 0.83556204317581 18.998 > 9 42 F 0.58245661400513 0.37749741482625 0.83556204317581 18.998 > 9 43 F 0.08245661400513 0.87749741482625 0.83556204317581 18.998 > 9 44 F 0.58245661400513 0.87749741482625 0.83556204317581 18.998 > 9 45 F 0.37250258517375 0.08245661400513 0.58556204317581 18.998 > 13 46 F 0.87250258517375 0.08245661400513 0.58556204317581 18.998 > 13 47 F 0.37250258517375 0.58245661400513 0.58556204317581 18.998 > 13 48 F 0.87250258517375 0.58245661400513 0.58556204317581 18.998 > 13 49 F 0.12749741482625 0.16754338599487 0.66443795682419 18.998 > 17 50 F 0.62749741482625 0.16754338599487 0.66443795682419 18.998 > 17 51 F 0.12749741482625 0.66754338599487 0.66443795682419 18.998 > 17 52 F 0.62749741482625 0.66754338599487 0.66443795682419 18.998 > 17 53 F 0.16754338599487 0.12250258517375 0.91443795682419 18.998 > 21 54 F 0.66754338599487 0.12250258517375 0.91443795682419 18.998 > 21 55 F 0.16754338599487 0.62250258517375 0.91443795682419 18.998 > 21 56 F 0.66754338599487 0.62250258517375 0.91443795682419 18.998 > 21 57 F 0.33245661400513 0.37749741482625 0.91443795682419 18.998 > 25 58 F 0.83245661400513 0.37749741482625 0.91443795682419 18.998 > 25 59 F 0.33245661400513 0.87749741482625 0.91443795682419 18.998 > 25 60 F 0.83245661400513 0.87749741482625 0.91443795682419 18.998 > 25 61 F 0.37250258517375 0.33245661400513 0.66443795682419 18.998 > 29 62 F 0.87250258517375 0.33245661400513 0.66443795682419 18.998 > 29 63 F 0.37250258517375 0.83245661400513 0.66443795682419 18.998 > 29 64 F 0.87250258517375 0.83245661400513 0.66443795682419 18.998 > 29 65 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 65 66 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 65 67 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 65 68 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 65 69 Zn 0.25000000000000 0.25000000000000 0.00000000000000 65.380 > 69 70 Zn 0.75000000000000 0.25000000000000 0.00000000000000 65.380 > 69 71 Zn 0.25000000000000 0.75000000000000 0.00000000000000 65.380 > 69 72 Zn 0.75000000000000 0.75000000000000 0.00000000000000 65.380 > 69 73 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 65 74 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 65 75 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 65 76 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 65 77 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 69 78 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 69 79 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 69 80 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 69 81 Sr 0.00000000000000 0.25000000000000 0.25000000000000 87.620 > 81 82 Sr 0.50000000000000 0.25000000000000 0.25000000000000 87.620 > 81 83 Sr 0.00000000000000 0.75000000000000 0.25000000000000 87.620 > 81 84 Sr 0.50000000000000 0.75000000000000 0.25000000000000 87.620 > 81 85 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 85 86 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 > 85 87 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 > 85 88 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 85 89 Sr 0.25000000000000 0.00000000000000 0.75000000000000 87.620 > 81 90 Sr 0.75000000000000 0.00000000000000 0.75000000000000 87.620 > 81 91 Sr 0.25000000000000 0.50000000000000 0.75000000000000 87.620 > 81 92 Sr 0.75000000000000 0.50000000000000 0.75000000000000 87.620 > 81 93 Sr 0.25000000000000 0.25000000000000 0.50000000000000 87.620 > 85 94 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 > 85 95 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 > 85 96 Sr 0.75000000000000 0.75000000000000 0.50000000000000 87.620 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.3433223 -0.0000000 0.0000000 0.0000000 2.3433223 0.0000000 0.0000000 0.0000000 2.3294980 -------------------------- Born effective charges -------------------------- 1 F -1.1977284 0.2219005 -0.2168538 0.2228434 -1.0945190 -0.0240752 -0.2435615 -0.0126380 -1.1284558 2 F -1.0945190 -0.2228434 -0.0240752 -0.2219005 -1.1977284 0.2168538 -0.0126380 0.2435615 -1.1284558 3 F -1.0945190 -0.2228434 0.0240752 -0.2219005 -1.1977284 -0.2168538 0.0126380 -0.2435615 -1.1284558 4 F -1.1977284 0.2219005 0.2168538 0.2228434 -1.0945190 0.0240752 0.2435615 0.0126380 -1.1284558 5 F -1.1977284 0.2219005 0.2168538 0.2228434 -1.0945190 0.0240752 0.2435615 0.0126380 -1.1284558 6 F -1.0945190 -0.2228434 0.0240752 -0.2219005 -1.1977284 -0.2168538 0.0126380 -0.2435615 -1.1284558 7 F -1.0945190 -0.2228434 -0.0240752 -0.2219005 -1.1977284 0.2168538 -0.0126380 0.2435615 -1.1284558 8 F -1.1977284 0.2219005 -0.2168538 0.2228434 -1.0945190 -0.0240752 -0.2435615 -0.0126380 -1.1284558 9 Zn 2.1395188 -0.0210923 0.0000000 0.0210923 2.1395188 0.0000000 -0.0000000 0.0000000 1.9926407 10 Zn 2.1395188 -0.0210923 0.0000000 0.0210923 2.1395188 0.0000000 -0.0000000 0.0000000 1.9926407 11 Sr 2.4449760 0.0229781 0.0000000 -0.0229781 2.4449760 0.0000000 -0.0000000 0.0000000 2.5211826 12 Sr 2.4449760 0.0229781 0.0000000 -0.0229781 2.4449760 0.0000000 -0.0000000 0.0000000 2.5211826 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 9 72 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 4 4 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: 0.75, Number of G-points: 297, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/105) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 105 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 1.926 ( -0.000 0.000 -0.000) 0.000 2.313 ( -0.000 0.000 0.000) 0.000 2.313 ( 0.000 0.000 0.000) 0.000 2.908 ( 0.000 0.000 -0.000) 0.000 2.908 ( 0.000 0.000 0.000) 0.000 3.074 ( 0.000 0.000 0.000) 0.000 3.652 ( -0.000 -0.000 -0.000) 0.000 4.071 ( 0.000 -0.000 0.000) 0.000 4.071 ( 0.000 0.000 -0.000) 0.000 4.749 ( 0.000 0.000 0.000) 0.000 4.788 ( 0.000 0.000 -0.000) 0.000 5.092 ( -0.000 0.000 0.000) 0.000 5.294 ( 0.000 0.000 0.000) 0.000 5.294 ( -0.000 0.000 -0.000) 0.000 5.855 ( 0.000 0.000 0.000) 0.000 5.855 ( 0.000 -0.000 0.000) 0.000 6.209 ( 0.000 0.000 0.000) 0.000 6.506 ( 0.000 0.000 -0.000) 0.000 7.145 ( 0.000 0.000 0.000) 0.000 7.145 ( 0.000 0.000 -0.000) 0.000 7.963 ( 0.000 0.000 -0.000) 0.000 7.963 ( 0.000 0.000 0.000) 0.000 8.239 ( -0.000 0.000 0.000) 0.000 8.253 ( -0.000 0.000 0.000) 0.000 9.599 ( -0.000 0.000 -0.000) 0.000 11.942 ( 0.000 0.000 -0.000) 0.000 12.458 ( 0.000 0.000 0.000) 0.000 12.635 ( 0.000 0.000 -0.000) 0.000 12.635 ( 0.000 0.000 0.000) 0.000 13.228 ( -0.000 0.000 -0.000) 0.000 13.228 ( -0.000 0.000 -0.000) 0.000 13.772 ( 0.000 0.000 0.000) 0.000 14.093 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/105) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( -2.732 30.304 0.000) 30.427 0.648 ( 15.742 16.058 0.000) 22.487 1.284 ( 33.598 18.678 -0.000) 38.441 2.124 ( 9.694 10.227 0.000) 14.091 2.360 ( 0.847 4.178 0.000) 4.262 2.746 ( -8.431 -6.092 0.000) 10.402 2.923 ( -1.382 -0.580 0.000) 1.499 3.121 ( 5.249 2.986 -0.000) 6.039 3.555 ( -0.903 -3.030 -0.000) 3.162 3.834 ( 10.921 7.960 -0.000) 13.514 3.993 ( -2.571 -4.594 -0.000) 5.265 4.162 ( 1.483 4.907 0.000) 5.127 4.568 ( -3.122 -12.862 -0.000) 13.236 4.637 ( -11.045 -15.495 -0.000) 19.029 4.822 ( -4.440 6.402 0.000) 7.791 5.245 ( -14.078 -3.236 0.000) 14.445 5.733 ( 13.899 8.056 -0.000) 16.065 5.759 ( 1.440 -7.779 -0.000) 7.912 6.056 ( 4.942 11.279 0.000) 12.314 6.272 ( 2.097 1.807 -0.000) 2.768 6.467 ( -0.162 -1.861 -0.000) 1.868 7.188 ( 2.338 1.873 -0.000) 2.996 7.923 ( -4.113 0.477 0.000) 4.141 7.953 ( 1.977 -2.666 -0.000) 3.319 8.194 ( -3.725 -0.044 0.000) 3.726 8.226 ( -1.365 -1.418 -0.000) 1.969 8.547 ( -1.431 -1.533 -0.000) 2.097 9.519 ( -3.998 -3.917 0.000) 5.597 11.986 ( 2.482 1.955 -0.000) 3.159 12.367 ( -11.554 4.927 0.000) 12.560 12.713 ( 10.938 -5.731 -0.000) 12.349 13.091 ( -4.028 -6.938 -0.000) 8.023 13.246 ( -1.050 2.604 0.000) 2.807 13.873 ( 3.907 3.694 -0.000) 5.377 14.086 ( -0.328 -0.361 -0.000) 0.488 14.868 ( -2.199 -2.175 0.000) 3.093 ======================= Grid point 2 (3/105) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( -2.955 26.094 0.000) 26.261 1.283 ( 14.400 15.195 0.000) 20.934 2.036 ( 15.380 9.941 -0.000) 18.314 2.439 ( 4.679 3.286 -0.000) 5.718 2.443 ( -7.404 -5.115 0.000) 8.999 2.757 ( 16.807 12.791 -0.000) 21.121 2.808 ( -7.722 -1.093 0.000) 7.799 3.316 ( 5.482 1.186 -0.000) 5.608 3.424 ( -1.781 -6.947 -0.000) 7.171 3.796 ( -7.042 -4.807 0.000) 8.526 4.086 ( -10.343 -14.493 -0.000) 17.805 4.219 ( -0.695 -15.277 -0.000) 15.293 4.269 ( 3.220 3.946 0.000) 5.093 4.271 ( 0.026 3.910 0.000) 3.910 4.690 ( -11.518 -3.432 0.000) 12.018 4.941 ( -0.674 3.183 0.000) 3.254 5.787 ( 9.303 1.366 -0.000) 9.403 6.087 ( 4.873 2.798 -0.000) 5.619 6.156 ( -9.394 -0.373 0.000) 9.402 6.390 ( 4.203 10.116 0.000) 10.954 6.626 ( 13.675 1.996 -0.000) 13.820 7.323 ( 3.914 5.407 0.000) 6.675 7.831 ( -6.849 1.645 0.000) 7.044 7.958 ( 5.504 -3.869 -0.000) 6.728 8.121 ( -4.759 2.064 0.000) 5.187 8.141 ( -2.788 -2.330 0.000) 3.633 8.466 ( -1.475 -3.223 -0.000) 3.544 9.279 ( -7.796 -7.452 0.000) 10.785 12.119 ( 6.026 1.946 -0.000) 6.333 12.229 ( -11.561 5.163 0.000) 12.661 12.802 ( 9.939 -6.803 -0.000) 12.044 12.858 ( -3.595 -6.966 -0.000) 7.839 13.281 ( -3.061 4.896 0.000) 5.774 14.017 ( 3.000 2.833 -0.000) 4.126 14.065 ( -0.320 -0.924 -0.000) 0.977 14.722 ( -4.869 -5.320 -0.000) 7.211 ======================= Grid point 3 (4/105) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( 0.612 16.570 0.000) 16.582 1.810 ( 10.073 10.733 0.000) 14.720 2.275 ( -3.758 -1.682 0.000) 4.117 2.437 ( 3.535 10.381 0.000) 10.967 2.595 ( -9.501 -0.950 0.000) 9.549 2.636 ( 4.231 6.146 0.000) 7.462 2.989 ( 2.839 -17.386 -0.000) 17.616 3.266 ( -6.976 -3.820 0.000) 7.954 3.322 ( 0.520 1.372 0.000) 1.467 3.555 ( -5.603 -3.958 0.000) 6.860 3.657 ( -3.670 -9.419 -0.000) 10.109 3.902 ( 0.548 -16.496 -0.000) 16.505 4.044 ( -9.652 -1.491 0.000) 9.767 4.354 ( 2.265 -4.448 -0.000) 4.991 4.444 ( -3.852 5.589 0.000) 6.788 5.489 ( 15.249 15.599 0.000) 21.815 5.729 ( -9.811 -9.748 0.000) 13.830 6.082 ( 7.891 6.998 -0.000) 10.547 6.326 ( 1.832 7.224 0.000) 7.453 6.591 ( 1.387 3.698 0.000) 3.950 6.957 ( 14.465 0.579 -0.000) 14.477 7.577 ( 4.698 10.683 0.000) 11.671 7.700 ( -9.042 0.925 0.000) 9.090 7.982 ( 5.818 -7.414 -0.000) 9.425 8.082 ( -0.373 2.335 0.000) 2.365 8.091 ( -5.625 4.978 0.000) 7.511 8.369 ( 1.228 -5.496 -0.000) 5.632 8.917 ( -10.173 -9.326 0.000) 13.801 12.120 ( -9.415 5.588 0.000) 10.948 12.239 ( 6.922 -5.809 -0.000) 9.036 12.722 ( -1.300 0.195 0.000) 1.314 12.834 ( 6.740 -6.632 -0.000) 9.456 13.347 ( -3.210 9.076 0.000) 9.627 14.034 ( 0.463 -2.638 -0.000) 2.678 14.104 ( 1.083 1.617 0.000) 1.946 14.456 ( -6.995 -8.192 -0.000) 10.773 ======================= Grid point 4 (5/105) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( 6.636 6.650 0.000) 9.395 2.076 ( -6.127 -0.393 0.000) 6.140 2.151 ( 0.872 4.679 0.000) 4.760 2.429 ( -6.248 -14.259 -0.000) 15.568 2.475 ( 0.908 0.381 -0.000) 0.985 2.579 ( -5.441 2.750 0.000) 6.097 2.956 ( 2.749 6.749 0.000) 7.288 3.093 ( -1.291 -3.387 -0.000) 3.624 3.323 ( 1.817 1.713 -0.000) 2.497 3.411 ( -8.715 4.051 0.000) 9.611 3.470 ( -1.674 -3.702 -0.000) 4.063 3.580 ( 3.330 -17.484 -0.000) 17.798 4.080 ( 4.028 4.500 0.000) 6.039 4.233 ( -2.915 -3.262 -0.000) 4.375 4.701 ( 8.951 9.382 0.000) 12.966 5.163 ( -14.266 -11.626 0.000) 18.404 6.128 ( 11.527 8.611 -0.000) 14.388 6.289 ( -0.021 3.204 0.000) 3.204 6.488 ( 1.944 5.045 0.000) 5.407 6.606 ( -0.646 -2.723 -0.000) 2.799 7.234 ( 12.355 0.306 -0.000) 12.359 7.490 ( -11.174 -0.898 0.000) 11.210 7.916 ( 4.314 11.763 0.000) 12.529 7.971 ( 6.004 -3.869 -0.000) 7.143 8.052 ( -9.452 5.617 0.000) 10.995 8.119 ( 1.279 -3.109 -0.000) 3.361 8.334 ( 7.320 -5.024 -0.000) 8.879 8.527 ( -10.831 -5.903 0.000) 12.336 12.091 ( -6.432 7.736 0.000) 10.061 12.168 ( 4.858 -10.274 -0.000) 11.365 12.769 ( -0.769 3.914 0.000) 3.988 12.817 ( 3.508 -5.121 -0.000) 6.208 13.566 ( 1.412 14.164 0.000) 14.234 13.902 ( -2.166 -11.369 -0.000) 11.574 14.139 ( 0.153 1.054 0.000) 1.065 14.196 ( -3.320 -3.425 -0.000) 4.770 ======================= Grid point 9 (6/105) ======================= q-point: (-0.24 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( -15.256 -8.259 -7.049) 18.725 1.106 ( -1.450 -19.009 -12.229) 22.649 2.002 ( 5.345 -31.586 -10.912) 33.842 2.233 ( 2.674 -11.584 -5.783) 13.220 2.429 ( -4.983 2.529 6.196) 8.344 2.583 ( 1.941 -11.713 10.698) 15.981 2.984 ( -0.698 1.555 5.934) 6.174 3.190 ( -3.434 -7.279 -2.571) 8.449 3.393 ( 3.499 -0.958 0.478) 3.660 3.807 ( 5.529 6.697 8.699) 12.291 3.959 ( 3.242 -1.800 -6.169) 7.198 4.086 ( -3.818 -7.390 5.664) 10.063 4.411 ( 2.190 16.985 -1.274) 17.172 4.607 ( -3.231 6.989 0.709) 7.732 4.932 ( -7.940 4.042 -4.931) 10.183 5.093 ( 1.297 3.668 -3.582) 5.289 5.632 ( 10.296 -6.253 10.844) 16.208 5.893 ( -0.114 3.908 -3.271) 5.098 6.105 ( -4.561 -1.964 -2.600) 5.606 6.316 ( -4.070 4.411 1.216) 6.124 6.501 ( 6.003 -7.910 -4.128) 10.754 7.142 ( -1.400 -0.197 0.580) 1.528 7.810 ( 0.248 -2.548 10.396) 10.707 7.877 ( -1.817 -1.007 3.018) 3.664 8.027 ( 0.546 -2.252 -0.934) 2.498 8.158 ( 0.177 0.135 3.843) 3.849 9.020 ( -0.650 17.228 -22.704) 28.508 9.479 ( 0.073 5.994 -1.776) 6.252 12.035 ( 3.152 0.276 -1.148) 3.366 12.238 ( -11.286 7.457 -2.470) 13.750 12.863 ( 9.319 -4.986 -2.717) 10.913 13.001 ( 2.245 7.683 -0.869) 8.051 13.282 ( -3.370 -2.150 -0.652) 4.050 13.943 ( 0.076 -4.741 -0.777) 4.805 14.089 ( 0.129 0.115 -0.475) 0.505 14.653 ( -0.238 -4.741 15.807) 16.504 ======================= Grid point 10 (7/105) ======================= q-point: (-0.24 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 18.867 -2.844 -13.873) 23.590 0.888 ( 13.723 -12.825 -14.361) 23.644 1.509 ( 14.200 -21.820 -19.428) 32.483 2.166 ( 10.622 -9.015 -3.300) 14.317 2.258 ( 3.064 -2.023 7.185) 8.069 2.559 ( 2.078 -4.173 13.451) 14.236 2.979 ( -0.358 4.704 -3.133) 5.663 3.100 ( -1.411 0.323 3.489) 3.778 3.399 ( 6.881 -9.657 3.054) 12.245 3.874 ( -4.166 -1.349 10.219) 11.117 3.894 ( -0.367 -0.853 -6.997) 7.059 4.072 ( 4.553 -1.232 6.421) 7.967 4.604 ( -11.436 10.870 3.683) 16.202 4.723 ( -2.520 1.959 -0.678) 3.263 4.966 ( -4.069 13.310 -10.929) 17.696 5.184 ( -5.203 5.841 2.280) 8.148 5.494 ( 1.884 -10.589 13.657) 17.384 5.943 ( -0.690 -0.082 -9.032) 9.059 6.129 ( 5.918 -3.740 -4.555) 8.352 6.317 ( 0.833 1.905 -2.728) 3.430 6.446 ( 0.226 -4.430 0.329) 4.448 7.179 ( 2.054 -1.433 0.684) 2.596 7.654 ( 10.823 -9.653 18.916) 23.836 7.957 ( 1.059 3.445 -2.689) 4.497 7.969 ( -2.774 -1.527 -1.113) 3.356 8.157 ( -0.331 0.164 5.405) 5.418 9.272 ( -18.626 19.378 -29.034) 39.565 9.532 ( -4.391 4.111 -1.279) 6.150 12.042 ( -5.132 2.552 -4.058) 7.023 12.422 ( 7.113 13.869 -4.325) 16.176 12.739 ( -6.888 -12.527 -2.644) 14.538 13.100 ( -6.763 3.762 -0.866) 7.787 13.250 ( 2.832 0.954 -0.357) 3.009 13.886 ( 3.558 -3.615 -1.187) 5.209 14.088 ( -0.197 0.107 -0.062) 0.233 14.539 ( 8.885 -8.408 22.394) 25.518 ======================= Grid point 12 (8/105) ======================= q-point: (-0.24 -0.01 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 4.651 12.005 -11.171) 17.046 1.523 ( 16.700 4.852 -6.781) 18.666 2.168 ( -9.323 3.180 2.839) 10.251 2.362 ( 11.367 -4.894 -1.558) 12.473 2.625 ( 5.702 -7.113 7.553) 11.839 2.832 ( 8.680 -5.950 -5.074) 11.683 3.055 ( 15.319 1.794 -7.708) 17.242 3.358 ( 2.623 2.611 -3.463) 5.068 3.404 ( 1.443 3.992 10.614) 11.431 3.747 ( -5.464 -0.897 -0.116) 5.539 3.892 ( -6.770 -0.804 3.166) 7.517 4.061 ( -6.942 -1.550 4.996) 8.692 4.254 ( -6.296 -9.885 5.488) 12.941 4.450 ( -0.197 -5.974 7.997) 9.984 4.736 ( 3.416 -0.044 -8.824) 9.462 5.092 ( 2.886 3.416 -15.134) 15.780 5.777 ( -0.792 -4.266 8.970) 9.964 5.961 ( 1.239 10.205 1.854) 10.445 6.109 ( -7.544 -0.992 -3.269) 8.281 6.160 ( -1.502 9.920 0.436) 10.043 6.834 ( 11.318 6.610 -2.317) 13.310 7.147 ( -2.126 3.496 4.189) 5.856 7.730 ( -6.604 1.969 -4.892) 8.451 7.907 ( 2.191 -2.693 7.874) 8.605 8.107 ( 4.760 -0.083 -0.156) 4.763 8.132 ( -1.747 -0.913 1.604) 2.542 8.723 ( -5.207 -4.811 -11.260) 13.306 9.287 ( -6.011 -6.396 -0.717) 8.806 11.974 ( -6.129 -2.147 -0.142) 6.496 12.177 ( 5.151 5.879 1.060) 7.888 12.873 ( -5.756 -0.840 -0.762) 5.867 13.020 ( 1.952 -1.500 0.610) 2.536 13.248 ( 1.215 -1.954 -4.612) 5.155 14.039 ( 2.728 1.055 0.131) 2.928 14.092 ( 0.415 0.127 -1.251) 1.324 14.638 ( -1.861 -3.744 8.429) 9.409 ======================= Grid point 13 (9/105) ======================= q-point: (-0.24 -0.01 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 5.464 19.652 -9.811) 22.634 1.913 ( 8.483 5.679 -0.283) 10.212 2.101 ( -2.726 3.858 -2.211) 5.216 2.430 ( 1.296 -4.316 2.592) 5.199 2.589 ( -2.585 2.142 -0.423) 3.384 2.727 ( 1.972 -10.240 -1.223) 10.499 3.070 ( 1.213 -7.705 -1.659) 7.975 3.297 ( -9.379 -3.837 -2.708) 10.489 3.449 ( -6.539 -15.222 4.358) 17.131 3.626 ( 4.568 -0.663 -3.419) 5.745 3.753 ( -0.762 -5.756 -1.194) 5.928 3.967 ( 3.772 0.626 0.830) 3.913 4.141 ( -2.382 6.390 -0.571) 6.844 4.193 ( 3.608 -8.572 16.147) 18.634 4.635 ( 1.839 -14.285 -3.630) 14.854 5.454 ( -6.583 -0.719 1.318) 6.752 5.637 ( 5.443 11.244 -4.093) 13.145 6.064 ( 0.383 6.158 -3.354) 7.023 6.206 ( -0.457 9.746 -0.568) 9.773 6.381 ( -0.829 12.408 1.596) 12.538 7.136 ( 3.345 2.018 4.559) 6.003 7.263 ( 3.358 12.007 2.122) 12.647 7.639 ( -6.663 1.449 -7.818) 10.374 7.880 ( -0.946 -0.563 3.915) 4.067 8.044 ( -3.325 -0.551 -1.990) 3.914 8.217 ( 5.281 -0.826 1.251) 5.489 8.605 ( 3.461 -5.735 -2.655) 7.205 8.993 ( -3.607 -12.138 0.162) 12.663 11.868 ( -4.701 2.238 -0.561) 5.236 12.453 ( 9.766 3.540 2.392) 10.659 12.723 ( -2.897 -4.651 -0.240) 5.485 12.955 ( -2.741 -1.162 4.516) 5.409 13.251 ( 0.515 0.441 -8.225) 8.253 14.095 ( 1.184 0.826 0.191) 1.456 14.111 ( 1.165 -0.088 -1.085) 1.595 14.444 ( -4.832 -8.073 4.361) 10.370 ======================= Grid point 14 (10/105) ======================= q-point: ( 0.76 -0.01 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( 3.850 11.542 -3.979) 12.801 2.012 ( -3.424 4.209 -5.056) 7.416 2.163 ( 4.131 -3.752 -0.472) 5.601 2.338 ( 1.046 -4.017 10.080) 10.901 2.471 ( -7.309 -3.425 4.506) 9.244 2.670 ( -0.464 7.418 -6.860) 10.114 2.905 ( 1.221 -8.761 2.101) 9.091 3.077 ( -8.624 4.657 -7.391) 12.275 3.239 ( 4.488 -2.680 -2.208) 5.674 3.424 ( -4.494 -9.434 -6.584) 12.351 3.741 ( 5.382 -5.290 0.449) 7.560 3.951 ( 2.792 -11.239 4.865) 12.561 4.159 ( 4.463 -1.659 1.824) 5.099 4.354 ( 5.267 -5.495 1.703) 7.799 4.536 ( 6.157 6.911 5.364) 10.697 5.044 ( -10.759 -8.756 1.286) 13.931 6.020 ( -2.800 11.556 1.747) 12.018 6.246 ( 1.779 7.515 -5.908) 9.724 6.354 ( -2.197 7.342 1.314) 7.776 6.568 ( -0.907 5.265 -1.486) 5.546 7.187 ( -4.348 4.495 6.500) 9.020 7.483 ( -2.495 -2.257 -5.100) 6.110 7.596 ( -0.833 10.674 -0.821) 10.738 7.891 ( -1.450 5.409 -1.113) 5.710 8.012 ( 0.368 0.686 -1.666) 1.839 8.251 ( -0.674 -1.561 1.480) 2.254 8.599 ( 7.308 -8.186 3.111) 11.406 8.694 ( 4.423 -14.016 -1.215) 14.748 11.865 ( -2.921 4.807 -1.914) 5.941 12.463 ( 2.370 -10.885 1.592) 11.253 12.700 ( -0.404 1.476 -0.409) 1.584 12.929 ( 1.529 -1.706 4.378) 4.941 13.373 ( 2.805 10.617 -4.218) 11.764 14.101 ( -0.019 -5.360 0.853) 5.428 14.129 ( 0.770 -2.912 -1.654) 3.436 14.170 ( -3.319 -2.316 1.378) 4.276 ======================= Grid point 16 (11/105) ======================= q-point: ( 0.76 -0.01 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( 0.418 4.511 2.593) 5.220 2.101 ( 4.012 -4.452 -0.955) 6.069 2.132 ( -1.675 -0.949 4.164) 4.588 2.353 ( 1.126 2.378 9.890) 10.234 2.397 ( 4.284 4.586 -7.250) 9.589 2.836 ( -10.412 5.845 0.451) 11.949 2.946 ( 11.507 -3.866 2.097) 12.319 2.991 ( 0.024 5.736 -6.098) 8.372 3.220 ( -1.224 3.527 -11.310) 11.911 3.467 ( 6.472 5.272 -5.922) 10.235 3.663 ( 3.424 -9.571 4.329) 11.049 3.748 ( 2.970 -11.262 0.841) 11.678 4.111 ( 0.718 -6.218 4.373) 7.636 4.403 ( 8.882 -3.744 -5.823) 11.261 4.597 ( -6.082 -2.570 9.189) 11.315 5.075 ( 10.469 10.794 2.858) 15.306 6.022 ( -10.422 0.007 -0.382) 10.429 6.259 ( -4.200 -2.347 1.273) 4.977 6.438 ( -6.333 8.667 -1.106) 10.791 6.518 ( -6.758 -1.182 -2.161) 7.193 7.047 ( -9.104 -3.201 -2.102) 9.877 7.497 ( -4.603 9.487 3.237) 11.030 7.723 ( 2.299 2.308 0.355) 3.277 7.924 ( -5.704 -1.388 -3.487) 6.828 8.100 ( 0.292 3.820 0.849) 3.924 8.141 ( -1.974 -0.319 0.797) 2.153 8.502 ( 8.959 -10.404 -0.691) 13.747 8.756 ( 13.106 -3.765 1.230) 13.691 11.922 ( -2.164 4.961 -0.397) 5.427 12.347 ( 2.365 -3.475 -0.932) 4.306 12.683 ( -1.660 0.242 -0.306) 1.705 12.874 ( 0.130 -4.987 0.011) 4.989 13.628 ( -0.422 1.644 7.084) 7.284 13.932 ( 4.226 -1.895 -6.781) 8.212 14.161 ( 0.775 1.325 0.779) 1.721 14.171 ( 2.224 1.019 0.077) 2.447 ======================= Grid point 18 (12/105) ======================= q-point: (-0.24 -0.01 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( -9.504 -9.795 3.245) 14.028 1.964 ( -2.883 1.375 4.642) 5.635 2.080 ( -1.400 -4.680 2.302) 5.401 2.355 ( 0.303 -4.256 -2.063) 4.739 2.659 ( 5.191 10.706 -2.211) 12.101 2.778 ( 1.314 1.388 1.935) 2.720 2.989 ( 10.625 -13.964 -0.756) 17.563 3.223 ( 0.951 4.617 -0.076) 4.715 3.309 ( -2.357 7.231 -5.758) 9.539 3.621 ( 2.035 -3.744 -3.357) 5.425 3.664 ( 6.305 2.345 -1.689) 6.936 3.757 ( 7.925 4.673 1.658) 9.348 4.132 ( 7.549 3.154 5.416) 9.812 4.425 ( 5.860 -4.933 1.169) 7.749 4.638 ( 8.720 3.202 -3.853) 10.057 5.424 ( -8.081 1.803 5.033) 9.689 5.589 ( -5.447 -7.980 -1.050) 9.719 6.081 ( -8.855 -2.825 -3.624) 9.976 6.327 ( -6.927 1.108 3.397) 7.794 6.454 ( -8.087 5.283 1.155) 9.729 6.782 ( -7.425 -5.138 -4.472) 10.075 7.507 ( -9.252 1.111 4.758) 10.463 7.714 ( -5.592 0.987 -1.574) 5.893 7.846 ( 6.463 -0.051 2.775) 7.033 8.104 ( -1.276 1.113 1.906) 2.549 8.165 ( -0.189 -0.854 -2.367) 2.523 8.557 ( 8.154 -2.077 -5.023) 9.800 9.012 ( 11.652 2.790 0.839) 12.011 11.966 ( -1.036 2.781 4.684) 5.544 12.394 ( -2.761 5.585 -7.273) 9.577 12.672 ( 3.547 -2.398 -0.012) 4.282 12.767 ( -0.551 -3.351 -0.144) 3.400 13.511 ( -0.969 -5.485 3.021) 6.337 14.033 ( 2.004 1.102 -2.155) 3.143 14.127 ( -0.961 -2.101 -0.306) 2.331 14.406 ( 7.442 6.846 2.568) 10.432 ======================= Grid point 19 (13/105) ======================= q-point: (-0.24 -0.01 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( -20.304 -9.533 3.646) 22.725 1.611 ( -8.754 -17.106 -5.381) 19.955 2.149 ( -2.271 10.801 8.525) 13.946 2.296 ( 13.908 -18.537 -12.866) 26.506 2.717 ( -3.863 -8.626 3.319) 10.017 2.758 ( 4.520 -11.935 -2.821) 13.070 2.965 ( 3.272 -1.316 5.691) 6.695 3.247 ( 1.410 1.732 -1.442) 2.658 3.434 ( -0.613 2.289 3.016) 3.835 3.577 ( 3.911 -0.512 6.159) 7.314 3.909 ( 0.176 5.661 -1.976) 5.998 4.012 ( 7.044 9.470 -3.122) 12.209 4.305 ( 2.233 -2.603 4.460) 5.626 4.578 ( 1.371 1.487 -6.960) 7.248 4.914 ( -6.282 1.210 -3.008) 7.069 4.970 ( 10.095 1.540 -6.072) 11.880 5.522 ( -2.003 -3.354 8.758) 9.590 5.938 ( -6.454 2.446 2.847) 7.466 6.270 ( -4.058 3.596 0.810) 5.482 6.328 ( -9.579 1.061 1.263) 9.721 6.576 ( 1.037 -7.651 -5.194) 9.305 7.273 ( -7.187 -3.227 0.961) 7.937 7.736 ( -2.805 6.476 0.560) 7.080 7.937 ( 3.929 -2.207 6.258) 7.711 8.079 ( -0.771 -2.214 0.431) 2.384 8.145 ( 0.603 -0.201 1.192) 1.351 8.733 ( 5.095 6.085 -12.225) 14.575 9.291 ( 6.241 5.720 -0.258) 8.469 11.995 ( 0.642 0.501 4.850) 4.918 12.358 ( -12.353 6.692 -6.127) 15.327 12.745 ( 10.171 -5.154 -1.280) 11.474 12.805 ( 3.295 4.642 -0.931) 5.768 13.396 ( -1.612 -3.759 0.322) 4.102 14.045 ( -1.454 -3.328 -0.436) 3.658 14.074 ( 0.825 0.402 -0.925) 1.304 14.633 ( 3.962 2.762 7.267) 8.725 ======================= Grid point 20 (14/105) ======================= q-point: (-0.47 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( -2.113 -0.476 -3.350) 3.989 1.698 ( -1.124 -0.624 3.327) 3.567 2.117 ( 1.612 -2.583 -7.303) 7.913 2.554 ( -1.105 -1.977 4.218) 4.788 2.750 ( -4.669 -5.280 6.248) 9.419 3.032 ( 6.411 -6.631 3.145) 9.745 3.116 ( 3.177 4.115 -4.059) 6.596 3.135 ( -1.740 2.510 5.959) 6.696 3.621 ( 7.766 -14.789 -11.861) 20.487 3.867 ( -5.971 1.393 -0.914) 6.199 3.918 ( -0.834 -0.061 2.689) 2.816 3.973 ( -0.113 4.560 -1.015) 4.673 4.123 ( -5.448 0.693 -5.815) 7.998 4.343 ( 0.648 7.236 9.373) 11.859 4.942 ( -2.806 -5.287 -0.763) 6.034 5.297 ( 1.974 -0.592 -4.235) 4.710 5.562 ( 6.603 7.010 -1.717) 9.782 5.761 ( 2.656 -8.065 5.652) 10.200 5.994 ( -4.723 4.756 1.827) 6.947 6.103 ( -1.630 2.898 -0.687) 3.395 6.905 ( 3.897 -3.225 -3.403) 6.097 7.102 ( -4.429 0.392 1.630) 4.735 7.635 ( 1.202 1.980 0.978) 2.514 7.918 ( -0.390 -1.243 0.623) 1.444 8.066 ( 1.033 -1.889 2.724) 3.472 8.188 ( -0.882 -0.011 -1.812) 2.016 8.815 ( -0.289 4.491 -2.724) 5.261 9.289 ( 0.057 3.016 -0.933) 3.158 11.947 ( 1.863 1.094 1.172) 2.458 12.161 ( -4.352 0.147 -0.880) 4.442 12.769 ( 1.178 2.492 -0.357) 2.780 13.045 ( 1.668 -0.438 -1.198) 2.100 13.386 ( -0.111 -0.851 -0.487) 0.987 14.076 ( -0.594 -1.345 0.282) 1.497 14.108 ( 0.678 0.344 -0.798) 1.102 14.530 ( -0.415 -1.361 3.292) 3.586 ======================= Grid point 21 (15/105) ======================= q-point: (-0.47 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 14.697 -1.754 -15.581) 21.491 1.651 ( 5.776 -7.913 -4.637) 10.838 2.173 ( 4.341 1.697 -3.594) 5.886 2.368 ( -7.966 -12.558 1.067) 14.910 2.432 ( -3.689 -6.584 9.217) 11.913 2.845 ( -5.624 -8.332 6.728) 12.096 3.159 ( 3.531 -4.345 3.475) 6.589 3.227 ( -0.414 -7.786 -0.802) 7.838 3.556 ( -2.552 -5.844 -11.774) 13.390 3.671 ( 6.072 5.135 2.920) 8.471 3.801 ( -9.945 2.646 7.494) 12.730 4.035 ( -1.630 4.272 -6.919) 8.293 4.128 ( -10.958 4.709 5.694) 13.216 4.397 ( 1.359 8.716 -0.738) 8.852 4.856 ( -0.513 -0.602 -1.072) 1.332 5.361 ( 4.712 -3.160 -8.186) 9.960 5.536 ( -6.609 -7.507 11.079) 14.926 5.956 ( 9.602 3.207 -0.665) 10.145 6.106 ( 6.071 1.102 1.793) 6.425 6.192 ( 5.152 6.413 -2.371) 8.562 6.919 ( 5.047 -9.823 -5.686) 12.421 7.051 ( 1.215 3.988 4.284) 5.977 7.736 ( 2.438 -2.106 5.408) 6.295 7.859 ( 0.040 1.692 -3.014) 3.456 8.026 ( -0.058 -3.487 4.801) 5.934 8.152 ( -1.332 -1.430 -1.665) 2.567 8.938 ( -5.022 12.513 -7.430) 15.395 9.320 ( -7.471 7.048 -2.369) 10.541 11.980 ( -5.434 3.777 -0.348) 6.626 12.148 ( 7.447 -1.049 1.480) 7.664 12.896 ( -0.579 5.832 -1.348) 6.014 13.008 ( -3.985 1.460 0.484) 4.271 13.377 ( 1.869 -2.996 -7.066) 7.899 14.038 ( 0.831 -2.067 0.070) 2.229 14.120 ( 0.280 -0.868 -1.190) 1.500 14.420 ( -3.276 -3.567 10.836) 11.869 ======================= Grid point 22 (16/105) ======================= q-point: (-0.47 -0.03 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 15.364 -3.734 -11.612) 19.617 1.623 ( 8.470 -11.781 -6.840) 16.041 2.114 ( 3.902 -3.786 -0.360) 5.449 2.234 ( -1.782 -2.195 2.434) 3.731 2.288 ( 7.782 -3.009 4.156) 9.321 2.664 ( -1.791 -0.377 8.848) 9.036 2.997 ( -0.730 -8.679 0.268) 8.714 3.211 ( 6.620 0.904 -1.888) 6.943 3.382 ( -5.265 0.362 2.209) 5.721 3.596 ( -4.375 -5.631 0.475) 7.147 3.921 ( -4.177 9.956 -0.176) 10.798 4.070 ( -3.652 3.819 -6.595) 8.451 4.194 ( 3.089 6.427 3.256) 7.839 4.640 ( -6.496 16.019 -1.957) 17.396 4.834 ( 2.010 -0.724 -0.828) 2.291 5.228 ( -4.459 -9.502 10.771) 15.040 5.330 ( 3.003 -5.436 -4.655) 7.761 6.022 ( 0.041 -5.003 5.316) 7.300 6.252 ( 4.538 2.090 -3.001) 5.828 6.408 ( 5.565 -1.808 -0.214) 5.855 6.751 ( 1.517 -9.895 -6.361) 11.861 7.239 ( 6.459 1.588 2.044) 6.959 7.645 ( 1.578 -4.194 6.315) 7.743 7.912 ( -2.338 -3.820 5.848) 7.366 8.026 ( 5.134 3.631 -3.755) 7.324 8.085 ( -1.569 -1.592 0.209) 2.245 9.063 ( -11.620 13.304 -11.653) 21.161 9.286 ( -9.166 8.208 -0.441) 12.311 11.920 ( -3.150 0.401 3.610) 4.808 12.416 ( 8.627 9.539 -2.621) 13.126 12.839 ( -6.589 -1.676 -0.591) 6.824 12.964 ( -7.107 -1.872 -5.565) 9.219 13.332 ( 1.735 -1.617 -2.558) 3.489 14.037 ( 2.798 -1.821 -0.760) 3.423 14.093 ( -0.225 -0.450 -0.470) 0.689 14.359 ( 1.831 -0.078 11.918) 12.058 ======================= Grid point 23 (17/105) ======================= q-point: (-0.47 -0.03 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 0.381 -19.556 1.148) 19.593 1.706 ( 11.977 -5.906 -0.942) 13.387 2.032 ( -2.560 0.381 -0.466) 2.630 2.504 ( 10.010 0.179 9.169) 13.576 2.545 ( 9.668 12.627 -4.064) 16.414 2.745 ( 11.107 1.748 7.909) 13.746 2.887 ( 0.473 1.734 1.901) 2.616 3.288 ( 2.462 0.328 -3.667) 4.429 3.378 ( -6.557 -3.100 -5.719) 9.237 3.628 ( 13.617 7.099 -4.182) 15.916 3.991 ( -5.515 5.384 -1.171) 7.796 4.052 ( -6.226 6.312 -5.242) 10.299 4.215 ( -4.315 -2.643 3.045) 5.906 4.596 ( -10.170 -1.283 4.700) 11.277 4.928 ( 4.254 -4.458 2.277) 6.569 5.158 ( 1.566 7.479 -6.523) 10.047 5.372 ( 7.129 2.511 1.681) 7.743 5.837 ( -3.605 -7.999 5.688) 10.456 6.234 ( -2.307 -6.318 2.362) 7.129 6.297 ( -3.881 -7.925 1.587) 8.966 6.730 ( 6.156 0.303 -8.931) 10.851 7.253 ( 1.347 -7.107 0.805) 7.278 7.661 ( -0.524 0.289 5.934) 5.964 7.850 ( 1.572 1.369 3.021) 3.670 8.038 ( -0.180 -0.983 2.078) 2.306 8.166 ( 3.600 0.577 -2.446) 4.390 8.963 ( -12.810 4.340 -7.956) 15.692 9.311 ( -6.683 7.755 -1.772) 10.389 11.897 ( -1.592 2.556 3.934) 4.955 12.479 ( -6.505 -15.316 -4.523) 17.244 12.774 ( 1.567 6.530 -0.961) 6.783 12.859 ( -2.188 8.214 -4.687) 9.707 13.376 ( 2.118 -0.460 1.895) 2.879 14.059 ( 2.720 -1.749 -0.792) 3.329 14.097 ( 0.040 0.493 -1.007) 1.122 14.453 ( 3.203 2.496 8.316) 9.255 ======================= Grid point 25 (18/105) ======================= q-point: ( 0.53 -0.03 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( 2.804 18.587 -8.501) 20.630 1.793 ( 1.351 7.569 -4.389) 8.853 2.084 ( -5.505 -1.187 7.333) 9.246 2.580 ( -0.464 0.591 -5.635) 5.685 2.695 ( -1.030 -9.465 -8.555) 12.800 2.857 ( -0.434 -9.360 -1.728) 9.528 3.031 ( -12.662 -0.350 -1.674) 12.777 3.287 ( 0.146 2.112 6.090) 6.447 3.431 ( -9.021 -3.137 11.807) 15.186 3.800 ( 4.890 -10.410 -1.877) 11.653 3.860 ( 1.588 -6.060 1.655) 6.479 3.963 ( 2.435 -2.924 9.657) 10.380 4.157 ( -2.731 -1.906 -3.508) 4.837 4.330 ( 14.907 0.079 -8.834) 17.328 4.952 ( 3.067 -7.142 2.785) 8.257 5.262 ( -7.942 3.750 4.875) 10.045 5.521 ( -6.549 0.461 -1.411) 6.716 5.839 ( -4.053 11.839 -5.555) 13.691 6.130 ( 7.171 5.530 -1.063) 9.118 6.216 ( 4.072 9.624 -2.326) 10.706 6.853 ( -5.632 -0.285 7.089) 9.058 7.242 ( 3.266 8.416 -2.678) 9.417 7.637 ( -0.271 1.237 -2.531) 2.830 7.890 ( -1.077 -2.992 -1.353) 3.456 8.047 ( -1.273 -0.454 -2.448) 2.796 8.211 ( -0.255 1.034 2.615) 2.824 8.780 ( 4.788 -3.676 3.361) 6.910 9.207 ( 2.913 -7.748 0.374) 8.286 11.882 ( -0.141 -2.487 -3.840) 4.577 12.354 ( 6.172 11.917 5.103) 14.357 12.750 ( 0.269 -0.757 -0.283) 0.852 12.905 ( -3.452 -9.989 3.652) 11.182 13.409 ( -1.041 0.959 -4.060) 4.299 14.090 ( 0.490 0.030 1.020) 1.132 14.105 ( -1.577 1.120 -0.036) 1.934 14.485 ( -0.210 -4.684 -1.993) 5.095 ======================= Grid point 26 (19/105) ======================= q-point: ( 0.53 -0.03 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( -4.987 13.754 -1.537) 14.711 1.806 ( -12.686 4.617 2.590) 13.746 2.063 ( 5.013 2.410 -0.605) 5.595 2.320 ( -6.112 -6.061 4.924) 9.916 2.508 ( -12.279 -0.056 -3.646) 12.809 2.674 ( -0.676 -0.689 -11.592) 11.632 2.895 ( 3.964 -1.899 -3.400) 5.557 3.235 ( 4.057 -1.340 -0.151) 4.276 3.471 ( -11.250 -6.165 -1.024) 12.869 3.540 ( 0.932 6.408 3.765) 7.490 3.784 ( 7.235 -8.624 2.256) 11.481 3.977 ( 5.417 -3.887 9.527) 11.628 4.217 ( 3.875 -2.901 -1.256) 5.000 4.462 ( 8.642 -11.194 1.871) 14.265 4.813 ( 3.260 -10.514 3.422) 11.528 5.189 ( -0.848 2.533 -14.940) 15.177 5.477 ( -10.325 12.799 8.419) 18.475 6.050 ( -2.756 11.494 -5.027) 12.844 6.297 ( 0.721 0.684 0.873) 1.323 6.470 ( -0.170 7.141 -1.917) 7.396 6.810 ( -4.287 7.980 6.971) 11.430 7.370 ( -6.090 3.651 -1.949) 7.363 7.658 ( 0.651 -0.035 -5.926) 5.961 7.857 ( 2.335 2.953 -2.115) 4.318 8.056 ( 0.939 0.551 -2.213) 2.466 8.146 ( -5.622 -1.328 2.933) 6.478 8.828 ( 10.442 -8.541 9.183) 16.319 9.111 ( 7.648 -10.940 -0.306) 13.352 11.880 ( 1.158 0.691 -5.136) 5.310 12.577 ( -6.597 -9.941 3.038) 12.312 12.748 ( 1.755 2.380 0.704) 3.040 12.779 ( 10.343 5.750 6.612) 13.556 13.374 ( -2.207 0.175 -1.913) 2.926 14.084 ( -0.480 0.036 1.091) 1.192 14.097 ( -1.844 0.815 1.331) 2.416 14.373 ( 0.452 -4.933 -7.575) 9.051 ======================= Grid point 27 (20/105) ======================= q-point: ( 0.53 -0.03 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( -16.307 2.762 12.138) 20.515 1.810 ( -8.143 7.068 7.139) 12.931 2.182 ( 3.704 0.087 -0.146) 3.707 2.264 ( 0.135 5.184 -1.851) 5.506 2.461 ( -5.047 9.553 -4.670) 11.770 2.708 ( 4.500 3.285 -2.782) 6.227 3.057 ( 12.917 -0.477 -4.005) 13.532 3.284 ( -6.595 5.252 -8.561) 12.015 3.410 ( 10.090 1.493 -0.414) 10.209 3.628 ( 7.539 -3.466 -0.819) 8.337 3.782 ( -2.233 -2.024 0.108) 3.016 3.976 ( 4.084 -6.506 1.710) 7.869 4.072 ( -4.182 -2.703 4.999) 7.056 4.335 ( 4.738 -11.466 4.418) 13.170 4.780 ( 7.793 -5.057 2.718) 9.679 5.338 ( 7.845 1.829 -15.030) 17.053 5.554 ( -9.984 13.549 9.168) 19.166 6.143 ( -8.095 5.737 -4.622) 10.945 6.181 ( -4.093 -3.381 5.758) 7.832 6.403 ( -10.681 -2.767 -0.823) 11.064 6.968 ( -1.388 9.454 2.131) 9.790 7.182 ( -9.551 -2.202 -3.208) 10.313 7.733 ( 2.211 4.051 -3.423) 5.746 7.930 ( -6.278 -5.446 3.111) 8.874 8.013 ( 1.300 4.849 -4.374) 6.659 8.117 ( 1.777 1.740 1.038) 2.695 8.805 ( 7.679 -10.672 7.833) 15.305 9.121 ( 11.175 -7.612 0.703) 13.540 11.914 ( 1.224 -0.835 -2.857) 3.218 12.308 ( -7.343 -0.620 0.259) 7.374 12.799 ( 6.530 -3.349 0.470) 7.353 12.967 ( 1.553 -2.493 0.540) 2.987 13.394 ( -0.195 3.285 7.919) 8.575 14.065 ( -1.647 0.934 -0.495) 1.956 14.113 ( 1.049 1.453 1.087) 2.096 14.347 ( 3.620 -0.993 -9.491) 10.206 ======================= Grid point 28 (21/105) ======================= q-point: ( 0.53 -0.03 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( -16.091 3.597 13.358) 21.220 1.755 ( -6.378 2.616 -0.873) 6.949 2.143 ( -1.086 -0.905 5.099) 5.292 2.550 ( -0.109 4.006 -1.913) 4.440 2.587 ( 9.187 8.514 -0.201) 12.527 2.921 ( 9.285 -2.265 -1.387) 9.657 3.189 ( -3.989 -1.502 -3.057) 5.245 3.299 ( -5.574 0.002 -7.872) 9.646 3.585 ( 11.452 -2.764 -0.948) 11.819 3.658 ( 7.939 1.641 0.416) 8.117 3.852 ( 5.702 5.252 -1.418) 7.881 3.957 ( 4.061 -5.243 -6.400) 9.217 4.054 ( -1.891 6.486 15.329) 16.751 4.284 ( 5.444 -5.196 -1.939) 7.772 4.878 ( 5.782 2.483 -2.242) 6.680 5.380 ( -6.358 -2.206 0.026) 6.730 5.613 ( 1.854 -1.303 2.174) 3.140 5.936 ( -13.693 -0.299 -2.796) 13.978 6.036 ( -6.971 -3.664 2.158) 8.166 6.140 ( -5.729 2.678 1.439) 6.486 6.957 ( -1.264 -4.613 -5.300) 7.139 7.116 ( -5.724 8.407 3.777) 10.850 7.690 ( -4.131 -4.039 0.401) 5.792 7.880 ( 3.183 1.714 0.450) 3.643 8.071 ( 0.476 0.061 -1.316) 1.401 8.183 ( -0.244 2.035 -0.444) 2.097 8.770 ( 3.979 -3.832 2.339) 5.998 9.209 ( 7.628 -3.162 1.002) 8.318 11.908 ( 2.910 -2.540 2.350) 4.521 12.229 ( -7.840 5.676 -4.286) 10.585 12.791 ( -0.477 -4.008 0.975) 4.152 12.967 ( 6.975 -2.536 -2.251) 7.756 13.414 ( -1.656 0.666 6.076) 6.333 14.072 ( -0.145 1.270 -0.694) 1.454 14.126 ( -1.018 -0.355 1.026) 1.488 14.470 ( 5.197 1.562 -4.700) 7.179 ======================= Grid point 29 (22/105) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 17.503 6.648 1.036) 18.752 1.496 ( 2.299 18.795 7.872) 20.506 2.126 ( -0.446 -10.731 -5.940) 12.273 2.470 ( 3.537 7.379 4.578) 9.376 2.705 ( -7.933 22.151 12.037) 26.429 2.796 ( 2.751 7.865 -7.757) 11.384 3.065 ( -5.027 9.510 -8.173) 13.510 3.322 ( -3.916 -3.579 4.793) 7.149 3.360 ( 5.379 5.391 -3.885) 8.549 3.667 ( -5.379 -4.805 -8.925) 11.475 3.903 ( 0.577 -4.181 3.689) 5.605 4.096 ( -0.866 -12.576 4.931) 13.536 4.360 ( -5.286 14.569 -0.987) 15.530 4.464 ( 8.472 -6.222 -3.612) 11.114 4.855 ( 5.449 -5.247 0.539) 7.584 5.067 ( -0.454 1.960 8.680) 8.910 5.656 ( -14.274 -3.551 -0.342) 14.713 5.856 ( 1.641 0.544 -6.962) 7.174 6.123 ( 6.717 -0.947 -1.458) 6.938 6.186 ( 4.776 -7.235 1.017) 8.728 6.682 ( -7.436 8.865 3.360) 12.049 7.153 ( 3.720 0.899 -1.621) 4.156 7.707 ( 0.024 -6.567 1.752) 6.797 7.961 ( 1.629 2.370 -7.839) 8.350 8.087 ( -1.515 3.618 -0.388) 3.941 8.147 ( 0.393 -1.247 -0.804) 1.535 8.782 ( 0.438 -6.609 11.968) 13.678 9.357 ( 0.112 -5.387 0.916) 5.466 12.031 ( -1.174 -2.365 -2.117) 3.384 12.133 ( 6.535 -1.231 2.391) 7.067 12.846 ( -2.464 -5.888 0.398) 6.395 12.962 ( -7.499 3.628 2.178) 8.610 13.327 ( 4.744 2.153 1.060) 5.316 14.028 ( 0.097 3.449 0.131) 3.453 14.086 ( -0.382 -0.093 0.964) 1.041 14.677 ( -0.154 -1.444 -8.466) 8.589 ======================= Grid point 30 (23/105) ======================= q-point: ( 0.29 -0.04 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 24.209 3.834 -10.416) 26.632 1.916 ( 6.625 -8.702 -6.577) 12.762 1.951 ( 2.036 14.150 5.312) 15.251 2.573 ( -8.012 6.364 6.356) 12.046 2.718 ( -3.324 -9.221 5.931) 11.457 2.857 ( -8.014 1.515 -2.391) 8.499 3.136 ( -0.305 7.652 -1.472) 7.798 3.221 ( -1.056 -0.895 5.753) 5.918 3.318 ( -5.795 -0.940 -10.136) 11.714 3.698 ( -4.668 6.361 6.739) 10.376 3.781 ( -4.983 -4.456 6.328) 9.205 3.901 ( -4.186 -2.107 -2.210) 5.181 4.299 ( -8.107 -2.368 -8.587) 12.044 4.537 ( -2.776 -1.213 -7.623) 8.203 4.840 ( -9.106 -6.755 5.923) 12.792 5.095 ( 13.553 12.208 9.471) 20.553 5.610 ( -0.463 3.520 -6.506) 7.412 5.875 ( 8.743 -2.307 2.542) 9.393 6.176 ( 8.006 -4.533 -2.829) 9.625 6.269 ( 9.382 -4.719 -2.200) 10.730 6.729 ( -2.269 7.000 4.194) 8.470 7.320 ( 8.688 -0.028 -4.316) 9.701 7.621 ( 3.125 -3.527 3.202) 5.697 7.954 ( -3.312 -0.749 -4.024) 5.265 8.095 ( -0.307 -1.260 -1.233) 1.789 8.156 ( 0.436 1.478 2.090) 2.596 8.689 ( -4.525 1.692 4.339) 6.493 9.209 ( -7.080 -1.719 -0.433) 7.299 11.975 ( -1.623 -1.152 -4.649) 5.057 12.233 ( 9.379 -5.589 5.764) 12.346 12.756 ( -0.143 0.518 -0.249) 0.592 12.850 ( -10.213 4.463 1.611) 11.261 13.469 ( 3.579 3.238 -1.644) 5.099 14.064 ( -0.962 -0.560 1.172) 1.616 14.104 ( 1.051 2.351 0.074) 2.577 14.544 ( -5.519 -5.826 -2.823) 8.507 ======================= Grid point 31 (24/105) ======================= q-point: (-0.71 -0.04 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.820 ( 9.845 -7.000 -9.637) 15.453 2.040 ( 10.218 1.640 -7.178) 12.594 2.200 ( -1.673 3.212 0.401) 3.644 2.355 ( -5.312 -5.576 -2.464) 8.086 2.513 ( -5.369 -1.669 8.347) 10.064 2.679 ( 0.876 -6.915 1.625) 7.157 3.078 ( -6.529 -9.256 3.835) 11.959 3.142 ( 1.987 -7.034 15.791) 17.400 3.270 ( -13.144 11.117 -5.902) 18.199 3.585 ( -5.202 -1.600 5.925) 8.045 3.740 ( -3.767 5.177 -5.899) 8.706 3.794 ( -3.227 7.571 -0.090) 8.230 4.169 ( -4.797 6.703 -6.338) 10.398 4.526 ( 1.075 -4.366 -10.376) 11.308 4.591 ( -8.575 6.731 6.688) 12.789 5.258 ( -6.525 -10.213 0.699) 12.140 5.774 ( 12.587 4.441 2.275) 13.540 6.117 ( 9.314 -0.913 1.468) 9.473 6.302 ( 7.022 -2.806 -2.276) 7.897 6.341 ( 10.123 -1.068 -1.238) 10.254 6.895 ( 5.085 5.662 3.873) 8.539 7.364 ( 6.699 -9.664 -5.195) 12.855 7.741 ( 5.318 -0.615 3.235) 6.255 7.855 ( -2.312 1.286 -0.034) 2.646 8.059 ( 1.540 -2.503 -0.720) 3.025 8.163 ( -1.384 -0.826 0.364) 1.653 8.673 ( -7.395 9.009 0.163) 11.657 9.024 ( -12.479 3.843 -1.213) 13.113 11.909 ( -1.049 -2.629 -0.987) 2.997 12.299 ( 6.781 -2.717 3.164) 7.961 12.736 ( -6.616 3.553 -0.212) 7.512 12.863 ( 0.936 5.546 0.484) 5.645 13.604 ( 2.254 2.869 -7.074) 7.960 14.011 ( -2.936 -0.986 4.299) 5.298 14.160 ( 0.634 0.758 -0.239) 1.017 14.262 ( -6.267 -6.561 1.292) 9.165 ======================= Grid point 33 (25/105) ======================= q-point: (-0.71 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( 1.456 -5.663 0.005) 5.847 1.979 ( -0.267 -12.119 4.039) 12.777 2.200 ( 1.546 3.520 -4.821) 6.166 2.339 ( 2.906 2.177 -6.373) 7.335 2.400 ( -3.543 0.273 2.635) 4.423 2.612 ( 5.438 -12.230 3.764) 13.903 2.853 ( 5.242 -3.591 2.134) 6.703 3.071 ( -7.963 5.542 7.419) 12.213 3.282 ( 1.855 7.866 1.698) 8.258 3.449 ( -8.181 3.681 3.150) 9.508 3.831 ( -3.081 5.224 -3.526) 7.015 3.996 ( -0.997 11.522 -2.314) 11.795 4.244 ( -4.233 6.129 -4.139) 8.522 4.460 ( -1.748 -0.271 -6.516) 6.752 4.626 ( -3.956 2.760 -1.113) 4.951 4.944 ( -2.279 -1.018 5.562) 6.096 5.890 ( 8.618 -11.050 -4.018) 14.578 6.164 ( 7.166 -12.439 8.036) 16.452 6.356 ( 0.468 0.714 -4.773) 4.849 6.521 ( 4.257 -1.749 2.187) 5.095 7.078 ( 5.391 -1.786 -3.348) 6.592 7.339 ( 8.114 -3.912 1.351) 9.109 7.652 ( -2.870 -4.435 0.211) 5.287 7.856 ( 1.604 -5.828 6.199) 8.658 8.057 ( -2.995 -0.957 -0.933) 3.280 8.172 ( 5.404 1.985 -2.057) 6.113 8.758 ( -8.165 13.438 -3.493) 16.107 8.881 ( -12.128 8.109 0.277) 14.592 11.833 ( 0.130 -3.347 2.500) 4.180 12.449 ( 4.279 6.519 -0.736) 7.833 12.705 ( -2.292 2.083 0.113) 3.099 12.971 ( -1.687 3.711 -2.729) 4.906 13.471 ( -6.490 -10.770 -2.451) 12.811 14.052 ( 3.676 7.313 3.216) 8.794 14.118 ( -0.029 -1.349 -0.840) 1.590 14.180 ( -1.246 0.388 1.701) 2.144 ======================= Grid point 34 (26/105) ======================= q-point: (-0.71 -0.04 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( -7.107 -17.596 8.319) 20.721 1.898 ( 5.382 -7.725 2.724) 9.801 2.207 ( -7.703 0.397 -0.008) 7.713 2.401 ( 4.085 0.713 0.845) 4.232 2.484 ( 6.862 1.521 -0.232) 7.032 2.647 ( 6.066 4.744 -0.312) 7.707 3.019 ( 8.774 -1.066 6.006) 10.686 3.211 ( 4.118 18.279 -7.954) 20.355 3.394 ( -8.912 11.427 3.774) 14.975 3.637 ( 5.842 10.604 2.924) 12.455 3.759 ( -3.635 -2.742 0.290) 4.562 4.100 ( -4.088 2.466 -1.403) 4.977 4.199 ( -9.936 -3.328 4.631) 11.457 4.264 ( -3.152 0.366 -18.496) 18.767 4.714 ( -4.956 15.240 1.461) 16.092 5.207 ( 13.552 6.651 0.378) 15.101 5.729 ( 0.001 -15.621 1.212) 15.668 5.994 ( 6.232 -14.358 6.478) 16.940 6.243 ( -4.417 -5.652 -1.725) 7.377 6.403 ( -2.011 -10.422 0.625) 10.633 7.086 ( 4.595 -4.611 -8.841) 10.980 7.388 ( -3.109 -9.482 1.121) 10.042 7.518 ( 2.726 0.672 7.638) 8.137 7.833 ( 3.708 -0.076 0.601) 3.757 8.012 ( -0.468 0.459 0.675) 0.941 8.268 ( 0.698 0.098 -1.474) 1.633 8.734 ( -9.051 5.504 -1.490) 10.697 8.991 ( -3.507 13.770 -0.366) 14.214 11.801 ( 1.844 -1.357 2.214) 3.185 12.651 ( -6.568 -4.904 -1.444) 8.323 12.678 ( -0.042 7.915 -0.383) 7.924 12.891 ( 1.825 -1.926 -7.697) 8.141 13.267 ( -1.083 0.089 7.838) 7.913 14.109 ( -0.176 -0.111 -0.683) 0.715 14.133 ( -0.721 -1.660 0.719) 1.947 14.340 ( 5.267 8.516 -0.698) 10.037 ======================= Grid point 36 (27/105) ======================= q-point: ( 0.29 -0.04 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( -7.552 -9.482 7.623) 14.320 1.804 ( -5.540 -3.771 -2.475) 7.144 2.019 ( -0.885 -3.498 5.181) 6.314 2.475 ( 0.108 1.350 5.929) 6.082 2.669 ( 0.674 7.668 -5.249) 9.316 2.908 ( 5.235 5.672 -0.650) 7.746 3.209 ( 3.463 4.972 3.859) 7.184 3.397 ( -8.315 7.627 4.732) 12.235 3.506 ( -4.073 -10.222 -2.339) 11.250 3.760 ( -4.736 7.974 -4.301) 10.223 3.793 ( 1.457 -1.982 3.061) 3.927 3.970 ( 0.644 -0.037 -2.402) 2.487 4.084 ( 5.063 6.755 -7.115) 11.041 4.441 ( 3.513 11.721 -10.511) 16.131 4.861 ( -7.599 4.564 2.409) 9.186 5.208 ( -7.169 -11.658 13.692) 19.359 5.649 ( 9.850 1.592 -5.076) 11.195 5.927 ( 10.133 -7.428 5.396) 13.674 6.024 ( -4.138 -5.829 -2.136) 7.461 6.149 ( -0.713 -7.955 -1.454) 8.118 7.030 ( -5.386 -10.485 0.129) 11.788 7.115 ( -1.129 0.481 -4.663) 4.822 7.602 ( 5.597 -1.590 5.885) 8.275 7.925 ( 0.540 2.855 -3.493) 4.544 8.066 ( 3.583 1.454 1.449) 4.129 8.211 ( -4.221 -1.323 -1.426) 4.648 8.701 ( -2.656 3.455 3.438) 5.550 9.200 ( 1.942 7.523 -0.030) 7.770 11.867 ( 4.025 2.325 1.397) 4.854 12.307 ( -6.945 -8.720 -2.765) 11.486 12.774 ( 3.574 -0.079 0.611) 3.627 13.032 ( 0.518 4.868 -3.808) 6.203 13.275 ( -1.288 2.190 6.488) 6.968 14.080 ( -1.282 -0.556 -0.084) 1.400 14.102 ( -0.548 -0.634 0.903) 1.232 14.575 ( 4.185 4.402 -4.307) 7.446 ======================= Grid point 38 (28/105) ======================= q-point: ( 0.29 -0.04 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( -16.173 10.426 6.979) 20.469 1.249 ( -18.914 9.574 5.059) 21.795 1.865 ( -20.040 1.253 14.740) 24.909 2.314 ( -0.688 5.110 -4.750) 7.010 2.466 ( -13.446 -5.965 -9.438) 17.477 2.556 ( -3.239 6.332 3.699) 8.017 2.962 ( 0.505 -2.460 -6.172) 6.664 3.177 ( -7.173 -0.554 2.216) 7.528 3.447 ( 1.334 3.283 0.544) 3.585 3.711 ( 8.877 -2.475 -14.425) 17.118 3.962 ( -2.155 2.453 4.893) 5.882 4.130 ( -1.038 -1.058 -5.809) 5.995 4.343 ( 11.202 -4.001 1.628) 12.006 4.630 ( 4.612 -0.877 12.607) 13.453 4.966 ( -1.911 -8.830 4.604) 10.140 5.034 ( 8.258 -1.833 -2.595) 8.848 5.499 ( 0.571 0.997 -10.863) 10.924 5.955 ( -0.688 6.411 1.071) 6.536 6.249 ( -4.742 5.937 -0.667) 7.628 6.352 ( -0.654 -3.571 0.964) 3.756 6.453 ( -2.591 6.098 4.563) 8.045 7.217 ( -2.088 4.674 -0.248) 5.125 7.821 ( -2.277 0.718 -11.748) 11.988 7.901 ( 1.757 0.818 -1.148) 2.253 8.008 ( -3.902 -1.138 1.003) 4.186 8.148 ( 0.435 -0.681 -3.943) 4.025 8.933 ( 13.437 -8.251 21.798) 26.904 9.420 ( 6.322 -5.286 0.742) 8.274 11.998 ( 0.303 -0.075 -2.374) 2.395 12.491 ( 4.124 4.906 7.227) 9.660 12.645 ( -2.347 -3.693 0.013) 4.375 12.941 ( 7.941 -3.348 1.100) 8.688 13.319 ( -3.699 0.028 0.358) 3.717 13.968 ( -4.083 2.287 0.853) 4.757 14.082 ( 0.362 -0.430 0.502) 0.753 14.647 ( -1.807 -1.058 -13.268) 13.432 ======================= Grid point 39 (29/105) ======================= q-point: ( 0.29 -0.04 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( -15.716 3.027 13.989) 21.257 1.183 ( -8.530 15.989 12.324) 21.915 1.980 ( 1.112 21.342 4.835) 21.911 2.334 ( -1.008 1.141 -9.062) 9.189 2.441 ( -2.400 12.240 1.727) 12.592 2.593 ( -4.570 7.807 2.731) 9.449 2.903 ( 4.142 -1.391 1.417) 4.593 3.190 ( -3.265 8.337 -8.426) 12.295 3.472 ( -1.176 -1.990 0.035) 2.311 3.859 ( 2.968 -3.827 1.506) 5.071 3.989 ( 1.547 1.848 -9.925) 10.213 4.082 ( -4.055 3.619 -4.921) 7.332 4.357 ( 8.102 -11.353 -2.516) 14.172 4.624 ( -6.258 -10.317 -2.491) 12.322 4.729 ( 10.138 -4.800 11.206) 15.855 5.093 ( 1.700 -2.410 8.360) 8.865 5.692 ( 4.646 7.645 -12.161) 15.097 5.955 ( -7.149 0.404 2.757) 7.673 6.174 ( -8.746 0.456 1.751) 8.931 6.243 ( 2.288 -5.145 0.171) 5.633 6.605 ( -3.717 10.390 3.502) 11.578 7.181 ( -4.580 -1.012 -2.448) 5.291 7.823 ( 0.807 5.678 -12.169) 13.452 7.862 ( -2.778 -5.278 2.078) 6.317 8.018 ( 1.550 3.421 0.143) 3.759 8.153 ( 0.655 -0.325 -3.491) 3.567 8.919 ( 8.034 -13.828 21.555) 26.840 9.421 ( 5.370 -6.473 1.187) 8.494 12.040 ( 2.391 1.101 -1.120) 2.860 12.188 ( -5.639 -8.128 2.785) 10.277 12.931 ( 2.583 5.943 2.152) 6.828 13.002 ( 3.352 -5.274 1.407) 6.405 13.235 ( -0.432 -0.117 1.556) 1.619 13.969 ( -2.192 4.011 0.544) 4.603 14.087 ( 0.287 0.048 0.649) 0.711 14.642 ( 0.931 1.926 -13.984) 14.147 ======================= Grid point 40 (30/105) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( 24.357 18.550 -0.000) 30.616 0.458 ( 0.120 22.484 0.000) 22.484 0.960 ( -11.182 45.795 0.000) 47.140 1.987 ( 0.874 6.393 0.000) 6.452 2.431 ( 2.019 10.657 0.000) 10.847 2.807 ( 1.130 -9.522 -0.000) 9.589 2.952 ( -0.216 2.829 0.000) 2.837 3.076 ( -0.668 1.972 0.000) 2.082 3.553 ( -1.930 -2.302 -0.000) 3.004 3.711 ( -1.201 5.544 0.000) 5.672 4.031 ( -1.684 -3.717 -0.000) 4.081 4.116 ( 2.081 2.919 0.000) 3.585 4.674 ( -6.383 -6.736 -0.000) 9.280 4.799 ( 6.873 2.196 -0.000) 7.216 4.800 ( -3.583 -20.142 -0.000) 20.458 5.244 ( 8.799 -5.942 -0.000) 10.617 5.669 ( -5.326 12.523 0.000) 13.608 5.829 ( -7.547 -2.516 0.000) 7.955 5.931 ( 6.550 6.354 -0.000) 9.126 6.251 ( -0.277 4.244 0.000) 4.253 6.481 ( -0.298 -2.401 -0.000) 2.420 7.145 ( -0.255 -0.008 0.000) 0.255 7.925 ( 0.694 -3.657 -0.000) 3.722 7.974 ( -0.705 1.062 0.000) 1.275 8.223 ( 1.745 -1.578 -0.000) 2.353 8.240 ( -0.019 -1.330 -0.000) 1.330 8.576 ( 0.077 -0.097 -0.000) 0.123 9.561 ( 0.023 -3.627 -0.000) 3.627 11.963 ( -0.134 2.011 0.000) 2.016 12.362 ( 8.255 -7.061 -0.000) 10.863 12.716 ( -8.353 5.734 0.000) 10.132 13.150 ( -1.485 -6.703 -0.000) 6.865 13.241 ( 1.699 1.229 -0.000) 2.097 13.829 ( -0.082 4.775 0.000) 4.775 14.090 ( -0.004 -0.288 -0.000) 0.288 14.898 ( 0.033 -1.322 -0.000) 1.322 ======================= Grid point 41 (31/105) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 9.750 20.238 0.000) 22.464 1.187 ( 4.345 24.365 0.000) 24.750 1.680 ( 10.167 20.409 0.000) 22.801 2.349 ( 9.747 13.007 0.000) 16.254 2.549 ( -2.540 -12.113 -0.000) 12.377 2.601 ( -6.677 15.224 0.000) 16.624 2.947 ( -5.044 1.671 0.000) 5.314 3.197 ( 4.389 4.248 -0.000) 6.108 3.469 ( -1.635 -4.529 -0.000) 4.815 3.889 ( -2.884 -5.234 -0.000) 5.976 4.037 ( 14.206 12.506 -0.000) 18.927 4.159 ( 4.149 -8.856 -0.000) 9.780 4.269 ( -6.793 -19.590 -0.000) 20.734 4.397 ( -9.211 0.127 0.000) 9.212 4.921 ( -7.432 2.648 0.000) 7.890 5.070 ( -6.446 -10.663 -0.000) 12.460 5.633 ( 2.996 -3.606 -0.000) 4.688 5.933 ( 7.969 7.317 -0.000) 10.819 6.257 ( 8.548 7.536 -0.000) 11.396 6.328 ( -7.125 2.453 0.000) 7.536 6.413 ( 6.582 -1.548 -0.000) 6.761 7.221 ( 5.379 2.035 -0.000) 5.751 7.868 ( 3.271 -5.461 -0.000) 6.366 7.949 ( -4.522 2.148 0.000) 5.006 8.183 ( -1.365 -2.674 -0.000) 3.002 8.193 ( -1.626 -0.729 0.000) 1.782 8.530 ( -4.027 0.011 0.000) 4.027 9.413 ( -4.812 -6.056 -0.000) 7.735 12.033 ( 2.388 2.336 -0.000) 3.341 12.400 ( 2.364 -3.818 -0.000) 4.491 12.646 ( -2.277 1.638 0.000) 2.805 12.930 ( -3.416 -7.912 -0.000) 8.618 13.315 ( 0.024 3.854 0.000) 3.854 13.959 ( 2.371 4.296 0.000) 4.907 14.076 ( -0.539 -0.581 -0.000) 0.793 14.811 ( -3.707 -3.535 0.000) 5.122 ======================= Grid point 42 (32/105) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( 9.101 16.284 0.000) 18.654 1.618 ( -8.858 22.715 0.000) 24.381 2.234 ( 17.749 7.605 -0.000) 19.309 2.308 ( 0.136 -7.498 -0.000) 7.499 2.612 ( -5.592 13.404 0.000) 14.524 2.807 ( -10.125 -0.057 0.000) 10.126 2.872 ( 8.769 -4.670 -0.000) 9.935 3.301 ( 2.184 -3.104 -0.000) 3.795 3.343 ( -3.718 2.545 0.000) 4.506 3.679 ( -4.931 -6.843 -0.000) 8.434 3.758 ( -5.781 -15.569 -0.000) 16.608 3.964 ( -4.594 -9.378 -0.000) 10.443 4.295 ( -11.262 -1.615 0.000) 11.377 4.308 ( -1.510 0.567 0.000) 1.613 4.630 ( -12.450 -1.392 0.000) 12.527 5.110 ( 18.419 13.038 -0.000) 22.567 5.877 ( 11.760 6.644 -0.000) 13.507 5.926 ( -6.310 -11.654 -0.000) 13.252 6.300 ( 0.089 6.420 0.000) 6.421 6.513 ( 6.297 1.697 -0.000) 6.521 6.660 ( 13.368 1.956 -0.000) 13.510 7.447 ( 7.628 6.966 -0.000) 10.330 7.833 ( 4.418 -6.245 -0.000) 7.650 7.881 ( -5.686 0.642 0.000) 5.722 8.111 ( -1.186 -0.149 0.000) 1.195 8.159 ( -0.915 0.433 0.000) 1.013 8.427 ( -6.117 0.321 0.000) 6.125 9.126 ( -9.716 -6.957 0.000) 11.950 12.120 ( 4.408 -2.308 -0.000) 4.975 12.312 ( -7.356 1.974 0.000) 7.616 12.681 ( 6.353 -3.805 -0.000) 7.405 12.755 ( -1.843 -2.326 -0.000) 2.968 13.400 ( -1.624 6.568 0.000) 6.766 14.041 ( -0.966 -1.401 -0.000) 1.702 14.074 ( 1.726 2.659 0.000) 3.170 14.597 ( -6.701 -6.952 -0.000) 9.656 ======================= Grid point 43 (33/105) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( -4.914 10.489 0.000) 11.583 2.025 ( 5.343 10.300 0.000) 11.604 2.221 ( -1.284 -3.213 -0.000) 3.460 2.558 ( -4.166 -17.406 -0.000) 17.898 2.565 ( -8.503 -2.871 0.000) 8.975 2.684 ( -0.357 9.479 0.000) 9.486 2.800 ( 7.055 6.586 -0.000) 9.651 3.147 ( -3.371 -7.916 -0.000) 8.604 3.303 ( -2.601 -6.698 -0.000) 7.186 3.509 ( -0.807 -5.474 -0.000) 5.534 3.562 ( -2.844 3.468 0.000) 4.485 3.616 ( -8.069 -4.764 0.000) 9.371 4.069 ( -4.576 3.964 0.000) 6.054 4.296 ( -2.772 -1.242 0.000) 3.038 4.575 ( 2.399 6.487 0.000) 6.917 5.444 ( -12.538 -13.979 -0.000) 18.778 5.826 ( 17.693 12.901 -0.000) 21.897 6.220 ( 6.709 5.836 -0.000) 8.892 6.431 ( 3.250 2.743 -0.000) 4.252 6.578 ( 3.416 -4.543 -0.000) 5.684 6.969 ( 13.131 1.291 -0.000) 13.194 7.704 ( -9.351 -1.645 0.000) 9.495 7.784 ( 7.969 8.636 0.000) 11.751 7.808 ( 7.814 -8.382 -0.000) 11.460 8.129 ( -0.770 1.236 0.000) 1.456 8.177 ( 2.097 -0.039 -0.000) 2.098 8.307 ( -8.347 3.266 0.000) 8.963 8.771 ( -12.586 -4.030 0.000) 13.215 12.080 ( 3.559 -8.575 -0.000) 9.284 12.232 ( -6.774 5.223 0.000) 8.553 12.722 ( 5.312 -3.973 -0.000) 6.633 12.774 ( 0.189 4.107 0.000) 4.111 13.555 ( 0.151 11.023 0.000) 11.024 13.951 ( -2.670 -5.971 -0.000) 6.541 14.136 ( 0.261 1.528 0.000) 1.550 14.294 ( -6.154 -7.146 -0.000) 9.430 ======================= Grid point 44 (34/105) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.926 ( 5.000 3.379 -0.000) 6.035 1.998 ( -8.494 -7.397 0.000) 11.264 2.193 ( -2.700 -7.125 -0.000) 7.619 2.328 ( 4.127 10.889 0.000) 11.645 2.491 ( 2.753 2.213 -0.000) 3.533 2.604 ( -10.226 -1.086 0.000) 10.284 2.963 ( 0.707 -6.901 -0.000) 6.937 3.098 ( -1.776 -0.780 0.000) 1.939 3.181 ( 13.826 -1.865 -0.000) 13.951 3.285 ( 0.730 -9.366 -0.000) 9.394 3.586 ( -7.985 9.471 0.000) 12.388 3.678 ( -5.274 16.910 0.000) 17.713 4.176 ( -4.818 -2.369 0.000) 5.369 4.187 ( 1.228 6.145 0.000) 6.267 4.889 ( 11.915 8.880 -0.000) 14.860 4.911 ( -11.067 -12.805 -0.000) 16.925 6.217 ( 6.939 -0.063 -0.000) 6.939 6.285 ( -3.568 -4.872 -0.000) 6.039 6.500 ( 0.767 -6.236 -0.000) 6.283 6.557 ( 3.895 1.687 -0.000) 4.245 7.254 ( 11.659 1.936 -0.000) 11.819 7.462 ( -9.571 -2.266 0.000) 9.835 7.812 ( 9.200 -10.522 -0.000) 13.977 7.975 ( 3.726 -3.533 -0.000) 5.135 8.041 ( -3.948 -3.833 0.000) 5.503 8.222 ( -3.551 3.928 0.000) 5.295 8.362 ( 2.157 12.220 0.000) 12.409 8.523 ( -10.888 4.107 0.000) 11.637 11.979 ( 4.390 -8.039 -0.000) 9.160 12.268 ( -4.635 9.553 0.000) 10.618 12.735 ( 2.664 -2.873 -0.000) 3.918 12.864 ( -1.324 5.426 0.000) 5.585 13.630 ( -5.154 -14.704 -0.000) 15.581 13.853 ( 2.843 13.564 0.000) 13.859 14.149 ( -0.916 -1.562 -0.000) 1.811 14.160 ( 0.410 0.929 0.000) 1.015 ======================= Grid point 46 (35/105) ======================= q-point: ( 0.06 -0.06 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( -6.183 -15.791 -0.000) 16.958 1.996 ( -6.476 -5.047 0.000) 8.210 2.156 ( 6.664 0.320 -0.000) 6.671 2.469 ( 1.550 0.934 -0.000) 1.810 2.543 ( -6.363 1.548 0.000) 6.548 2.606 ( 5.345 -1.234 -0.000) 5.486 3.015 ( 1.442 15.101 0.000) 15.170 3.073 ( 9.313 -2.560 -0.000) 9.658 3.274 ( 5.562 1.288 -0.000) 5.709 3.462 ( 4.776 7.218 0.000) 8.655 3.621 ( -1.923 6.163 0.000) 6.457 3.957 ( -3.707 17.308 0.000) 17.701 4.006 ( -4.928 -2.453 0.000) 5.505 4.318 ( 1.227 5.149 0.000) 5.294 4.521 ( -6.705 -6.883 -0.000) 9.610 5.377 ( 15.405 8.957 -0.000) 17.820 5.878 ( -13.344 -15.448 -0.000) 20.414 6.183 ( -1.498 -6.831 -0.000) 6.993 6.358 ( -1.251 -7.315 -0.000) 7.421 6.582 ( 1.708 -5.289 -0.000) 5.558 7.224 ( -11.183 -1.120 0.000) 11.239 7.507 ( 9.696 0.780 -0.000) 9.727 7.621 ( 0.740 -15.048 -0.000) 15.066 7.973 ( 4.020 -1.829 -0.000) 4.416 7.989 ( 2.766 -1.390 -0.000) 3.096 8.185 ( -6.998 3.122 0.000) 7.663 8.457 ( -6.757 6.158 0.000) 9.142 8.735 ( 6.850 12.717 0.000) 14.445 11.953 ( 6.850 -5.779 -0.000) 8.962 12.383 ( -6.581 9.859 0.000) 11.854 12.704 ( 0.490 -2.278 -0.000) 2.330 12.938 ( -3.544 6.487 0.000) 7.392 13.289 ( 1.665 -12.383 -0.000) 12.495 14.061 ( -1.929 3.848 0.000) 4.304 14.119 ( -0.475 -0.867 -0.000) 0.989 14.315 ( 6.740 8.292 0.000) 10.686 ======================= Grid point 47 (36/105) ======================= q-point: ( 0.06 -0.06 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( -2.945 -22.245 -0.000) 22.439 1.595 ( -15.681 -9.835 0.000) 18.510 2.271 ( 9.037 -1.839 -0.000) 9.222 2.319 ( -13.800 -1.484 0.000) 13.879 2.562 ( -5.375 0.771 0.000) 5.430 2.655 ( 6.619 5.388 -0.000) 8.535 3.096 ( -13.620 -5.578 0.000) 14.718 3.317 ( 8.180 1.241 -0.000) 8.273 3.430 ( -2.615 9.070 0.000) 9.439 3.659 ( 3.135 5.401 0.000) 6.245 3.863 ( 10.181 8.940 -0.000) 13.549 4.139 ( 11.658 8.880 -0.000) 14.655 4.186 ( 2.207 4.520 0.000) 5.030 4.325 ( -3.611 3.789 0.000) 5.234 4.544 ( 1.783 10.089 0.000) 10.245 5.120 ( -14.722 -19.785 -0.000) 24.661 5.911 ( 13.336 7.288 -0.000) 15.197 5.955 ( -6.425 -4.924 0.000) 8.095 6.164 ( -2.140 -7.749 -0.000) 8.039 6.426 ( 0.499 -12.107 -0.000) 12.118 6.920 ( -14.035 -3.459 0.000) 14.455 7.365 ( -0.020 -9.835 -0.000) 9.835 7.678 ( 7.842 -0.998 -0.000) 7.905 8.031 ( 3.410 -0.535 -0.000) 3.452 8.055 ( 2.404 -0.062 -0.000) 2.405 8.100 ( -4.944 3.887 0.000) 6.289 8.478 ( -2.664 4.974 0.000) 5.642 9.116 ( 7.556 9.512 0.000) 12.148 12.016 ( 9.067 -4.204 -0.000) 9.994 12.275 ( -9.015 -2.202 0.000) 9.280 12.785 ( 3.442 5.479 0.000) 6.470 12.967 ( -6.174 5.612 0.000) 8.343 13.201 ( 4.553 -4.578 -0.000) 6.457 14.068 ( -0.648 0.824 0.000) 1.048 14.071 ( -2.140 -1.543 0.000) 2.639 14.615 ( 5.541 7.193 0.000) 9.079 ======================= Grid point 48 (37/105) ======================= q-point: ( 0.06 -0.06 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( -4.472 -17.017 -0.000) 17.595 1.019 ( -19.675 -9.765 0.000) 21.965 1.918 ( -26.789 -0.952 0.000) 26.806 2.382 ( -14.973 -12.235 0.000) 19.336 2.513 ( 13.189 2.242 -0.000) 13.378 2.542 ( -15.534 3.066 0.000) 15.834 2.870 ( 3.634 4.600 0.000) 5.862 3.269 ( -7.533 -3.203 0.000) 8.186 3.526 ( 1.149 2.084 0.000) 2.380 3.885 ( 7.716 3.923 -0.000) 8.656 4.070 ( -10.248 -10.496 -0.000) 14.670 4.162 ( 2.056 -5.550 -0.000) 5.918 4.360 ( 13.890 6.018 -0.000) 15.138 4.559 ( -1.670 16.889 0.000) 16.971 4.705 ( 4.101 -2.717 -0.000) 4.920 4.951 ( 13.478 3.637 -0.000) 13.960 5.836 ( -4.306 5.253 0.000) 6.792 5.934 ( -5.334 -6.109 -0.000) 8.110 6.127 ( -2.026 -14.241 -0.000) 14.385 6.252 ( 5.629 4.262 -0.000) 7.060 6.567 ( -10.434 -3.948 0.000) 11.156 7.212 ( -0.092 -5.401 -0.000) 5.402 7.811 ( 6.552 -0.245 -0.000) 6.557 8.010 ( -3.568 1.329 0.000) 3.808 8.117 ( 3.336 2.093 -0.000) 3.938 8.184 ( 2.678 1.513 -0.000) 3.076 8.536 ( -0.376 3.322 0.000) 3.343 9.409 ( 6.305 4.831 -0.000) 7.943 12.064 ( -5.093 -2.892 0.000) 5.856 12.145 ( 9.604 -1.802 -0.000) 9.771 12.905 ( -7.496 1.816 0.000) 7.713 12.987 ( 5.873 3.999 -0.000) 7.106 13.220 ( 1.283 -0.133 -0.000) 1.290 13.963 ( -4.410 -2.276 0.000) 4.962 14.079 ( 0.312 0.388 0.000) 0.498 14.815 ( 3.133 3.650 0.000) 4.811 ======================= Grid point 50 (38/105) ======================= q-point: (-0.18 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( -9.427 -9.664 -15.535) 20.582 0.728 ( 1.550 -17.854 -15.610) 23.767 1.317 ( 3.595 -30.404 -28.684) 41.954 2.041 ( -1.017 -6.160 -4.783) 7.865 2.310 ( -2.351 -9.305 8.982) 13.144 2.447 ( 2.841 -8.946 20.204) 22.278 3.028 ( -3.424 -1.110 -6.034) 7.026 3.125 ( 1.634 -0.907 -3.181) 3.689 3.259 ( 1.690 -6.582 8.684) 11.027 3.874 ( -0.605 0.385 -9.056) 9.084 3.930 ( 4.761 1.971 10.120) 11.356 4.017 ( -3.088 -3.171 5.916) 7.388 4.709 ( -1.702 2.823 4.015) 5.195 4.762 ( 2.317 16.533 2.814) 16.930 5.123 ( -10.337 6.754 5.901) 13.685 5.186 ( 5.953 12.980 -14.542) 20.382 5.437 ( 3.480 -10.882 13.922) 18.009 5.969 ( 0.810 2.891 -8.865) 9.359 6.057 ( -0.926 -2.607 -7.638) 8.124 6.322 ( -0.731 -3.264 -6.013) 6.881 6.424 ( 1.258 0.408 4.580) 4.767 7.142 ( -0.237 0.120 0.216) 0.342 7.521 ( -0.528 -21.698 18.072) 28.244 7.951 ( -0.305 3.469 -2.171) 4.104 7.996 ( 0.267 -0.830 -1.776) 1.979 8.159 ( 0.049 0.007 6.159) 6.159 9.520 ( -0.617 29.115 -22.042) 36.523 9.590 ( 0.481 7.862 -6.820) 10.419 12.135 ( 3.191 13.267 -10.424) 17.172 12.402 ( -12.231 8.225 -3.426) 15.132 12.744 ( 9.587 -6.474 -2.737) 11.887 13.154 ( 1.466 6.477 -0.341) 6.650 13.245 ( -1.815 -1.335 -0.339) 2.278 13.845 ( 0.001 -4.461 -1.402) 4.676 14.090 ( 0.029 -0.138 0.284) 0.317 14.392 ( -0.316 -25.074 27.361) 37.113 ======================= Grid point 53 (39/105) ======================= q-point: (-0.18 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 2.820 20.542 -10.675) 23.322 1.671 ( 12.838 8.732 -5.906) 16.611 2.220 ( -6.223 0.776 3.191) 7.037 2.306 ( 10.039 0.715 1.467) 10.170 2.555 ( 6.439 0.598 2.518) 6.940 2.672 ( -1.945 -5.261 -2.682) 6.217 3.089 ( 3.510 -2.401 0.162) 4.256 3.359 ( 2.780 -1.979 -4.308) 5.496 3.481 ( 7.156 2.353 5.801) 9.508 3.622 ( -11.159 -9.336 -4.264) 15.161 3.761 ( -1.560 -8.562 6.260) 10.720 4.080 ( -4.746 -5.881 4.122) 8.609 4.139 ( -3.996 -0.393 11.920) 12.578 4.245 ( -8.647 -4.365 -3.836) 10.418 4.652 ( -3.034 -9.873 -7.651) 12.854 5.297 ( 13.630 14.634 -12.276) 23.466 5.684 ( -1.601 -5.063 14.332) 15.284 6.064 ( -2.645 1.917 -5.036) 6.002 6.185 ( 2.568 8.338 -0.577) 8.743 6.420 ( -1.363 11.797 0.625) 11.892 6.929 ( 13.181 2.802 -1.062) 13.517 7.287 ( -1.937 9.383 5.531) 11.063 7.750 ( -3.867 -0.932 -4.056) 5.681 7.905 ( -2.141 3.445 4.710) 6.216 8.084 ( 6.378 -2.047 0.115) 6.700 8.111 ( -2.025 -0.960 0.892) 2.413 8.603 ( -3.538 -6.648 -9.662) 12.250 9.115 ( -7.647 -9.858 0.016) 12.477 11.980 ( -5.300 2.023 2.869) 6.357 12.292 ( 4.802 4.457 -1.149) 6.652 12.789 ( -3.467 -5.815 -0.371) 6.780 12.963 ( 2.684 -4.120 0.180) 4.920 13.255 ( -1.165 2.935 -4.780) 5.729 14.066 ( 1.600 1.359 -0.030) 2.099 14.087 ( 1.104 -0.631 -1.116) 1.692 14.535 ( -4.065 -6.081 6.998) 10.123 ======================= Grid point 54 (40/105) ======================= q-point: (-0.18 -0.07 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( 4.830 13.756 -6.825) 16.098 2.001 ( 6.579 3.065 -0.201) 7.260 2.122 ( -2.587 -2.354 1.727) 3.901 2.368 ( -3.258 -1.557 6.074) 7.066 2.571 ( -1.239 -1.910 -1.195) 2.571 2.718 ( -3.975 3.295 -6.000) 7.916 2.844 ( 2.307 -8.880 5.596) 10.747 3.244 ( -7.983 1.261 -4.311) 9.160 3.277 ( -4.315 -3.474 -0.943) 5.619 3.494 ( -2.083 -8.357 -3.780) 9.406 3.654 ( 1.539 -6.464 -3.074) 7.321 3.902 ( 1.450 -10.505 4.639) 11.575 4.036 ( 6.629 -0.233 -0.117) 6.634 4.337 ( -3.520 -1.888 -1.214) 4.175 4.405 ( 5.623 3.313 5.656) 8.636 5.299 ( -12.752 -10.185 7.271) 17.867 5.934 ( 11.319 13.090 -4.131) 17.791 6.180 ( 2.569 4.882 -0.488) 5.538 6.398 ( -0.140 8.921 -3.119) 9.452 6.583 ( -0.916 6.566 0.423) 6.643 7.182 ( 6.519 2.259 3.229) 7.618 7.472 ( -1.376 5.421 1.938) 5.919 7.677 ( -2.651 5.275 -3.042) 6.641 7.929 ( -3.261 4.948 0.505) 5.947 8.050 ( -3.223 1.156 -2.322) 4.138 8.177 ( 6.592 -2.950 0.890) 7.277 8.473 ( 4.154 -7.011 -1.467) 8.280 8.730 ( -6.624 -12.835 0.339) 14.447 11.947 ( -4.728 5.117 0.516) 6.986 12.381 ( 4.776 -8.789 0.261) 10.006 12.701 ( -0.197 2.376 0.277) 2.400 12.912 ( 1.017 -3.929 1.836) 4.455 13.349 ( -0.054 9.141 -4.937) 10.389 14.075 ( 1.879 -4.401 -0.998) 4.889 14.114 ( 0.324 0.971 0.429) 1.110 14.274 ( -5.834 -7.314 3.412) 9.959 ======================= Grid point 55 (41/105) ======================= q-point: ( 0.82 -0.07 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( -0.576 2.502 0.768) 2.680 2.017 ( 3.501 -3.554 -1.871) 5.328 2.157 ( 0.623 1.921 4.827) 5.232 2.241 ( 3.887 -3.987 4.920) 7.430 2.445 ( -6.117 2.933 1.209) 6.891 2.694 ( 9.703 -3.978 -4.296) 11.333 2.976 ( -3.022 10.884 -1.045) 11.343 3.177 ( -10.085 -5.226 -0.588) 11.374 3.227 ( -1.716 6.805 -9.395) 11.727 3.368 ( 1.972 8.053 -6.147) 10.321 3.573 ( 5.988 -9.815 1.153) 11.555 3.672 ( 3.643 -14.596 0.671) 15.059 4.131 ( -2.168 -2.067 2.421) 3.851 4.234 ( 7.101 -2.850 -2.064) 7.926 4.748 ( -3.099 5.465 9.782) 11.626 4.886 ( 2.651 -2.103 2.506) 4.211 6.179 ( -4.555 3.587 1.745) 6.054 6.281 ( 1.845 -1.382 1.563) 2.785 6.539 ( -3.041 7.981 -3.935) 9.404 6.615 ( -2.884 -0.498 -3.153) 4.302 7.242 ( -9.241 0.640 0.962) 9.313 7.450 ( 7.078 -0.296 0.681) 7.117 7.813 ( -8.958 9.510 -0.083) 13.065 8.018 ( -1.231 5.034 -3.233) 6.108 8.039 ( 1.686 1.801 0.020) 2.467 8.208 ( 1.440 -2.786 1.454) 3.457 8.364 ( -0.025 -11.053 -0.146) 11.054 8.510 ( 10.535 -4.780 1.009) 11.612 11.990 ( -4.244 7.093 -0.940) 8.319 12.259 ( 4.922 -8.726 0.788) 10.050 12.740 ( -2.584 2.666 -0.464) 3.742 12.856 ( 1.500 -4.261 0.720) 4.574 13.624 ( 1.125 11.879 0.630) 11.948 13.874 ( 0.669 -11.555 -1.699) 11.698 14.140 ( 0.526 1.342 0.667) 1.589 14.156 ( 0.029 -0.787 0.267) 0.832 ======================= Grid point 58 (42/105) ======================= q-point: (-0.18 -0.07 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( 4.228 -9.157 -6.779) 12.153 2.016 ( -2.685 -7.020 0.472) 7.531 2.103 ( 0.073 3.348 7.930) 8.608 2.419 ( 2.544 2.354 8.433) 9.117 2.574 ( 3.446 12.530 1.169) 13.048 2.773 ( 6.851 -9.929 -1.714) 12.184 2.840 ( -6.532 -4.493 -3.331) 8.599 3.173 ( 1.822 8.435 1.707) 8.797 3.352 ( -0.247 5.978 -13.075) 14.379 3.503 ( 5.381 -4.144 5.846) 8.961 3.605 ( 3.842 -1.177 -3.041) 5.040 3.649 ( 3.230 10.781 -4.173) 12.003 4.020 ( 1.527 -1.981 2.606) 3.612 4.336 ( 4.038 -1.948 -0.820) 4.557 4.525 ( 0.833 -4.282 1.627) 4.656 5.316 ( 10.635 11.700 10.747) 19.117 5.886 ( -15.369 -11.277 -4.583) 19.605 6.207 ( -3.828 -3.327 -0.125) 5.073 6.466 ( -6.139 -3.264 -1.325) 7.078 6.585 ( -4.507 3.839 -0.295) 5.927 6.990 ( -11.753 -1.962 -2.131) 12.105 7.653 ( 4.894 4.314 3.751) 7.526 7.708 ( -5.097 -6.235 3.751) 8.884 7.873 ( -7.553 1.782 -2.401) 8.123 8.135 ( -0.447 -0.975 1.201) 1.610 8.164 ( -0.177 -0.758 -0.513) 0.932 8.374 ( 8.607 -0.392 -5.505) 10.224 8.758 ( 12.628 4.325 1.106) 13.394 12.013 ( -3.240 3.138 4.385) 6.291 12.307 ( 7.409 -0.285 -5.006) 8.946 12.719 ( -4.124 2.556 0.261) 4.859 12.787 ( -1.423 -2.548 -1.355) 3.217 13.531 ( -1.511 -8.138 2.154) 8.553 13.981 ( 3.144 4.059 -2.647) 5.777 14.138 ( -0.044 -1.588 -0.166) 1.597 14.264 ( 5.898 6.044 2.672) 8.858 ======================= Grid point 59 (43/105) ======================= q-point: (-0.18 -0.07 -0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( -3.768 -17.439 -4.373) 18.369 1.733 ( -2.025 -15.739 -5.299) 16.730 2.196 ( -1.421 7.723 8.224) 11.371 2.243 ( -9.885 -5.946 -1.291) 11.607 2.590 ( 4.562 -12.509 2.693) 13.585 2.796 ( 5.536 -4.964 1.088) 7.515 2.920 ( -2.015 7.260 -1.944) 7.781 3.273 ( -2.071 1.309 1.370) 2.807 3.419 ( 0.514 0.718 -3.924) 4.023 3.553 ( -2.754 2.654 5.500) 6.699 3.784 ( 14.283 7.499 1.628) 16.214 3.895 ( 1.377 7.765 1.106) 7.963 4.249 ( 4.257 5.580 1.654) 7.211 4.399 ( 11.160 2.477 -3.726) 12.024 4.691 ( 12.731 2.907 -5.804) 14.291 5.234 ( -18.979 -12.123 -9.162) 24.313 5.592 ( -1.730 1.410 16.508) 16.658 6.063 ( -4.361 1.459 -3.737) 5.925 6.299 ( -1.074 -4.446 0.469) 4.598 6.503 ( -6.679 -1.044 0.998) 6.833 6.697 ( -11.495 -2.958 -3.475) 12.368 7.417 ( -6.307 -6.557 2.273) 9.377 7.799 ( 0.883 2.553 6.216) 6.778 7.856 ( -0.746 3.116 -1.023) 3.363 8.092 ( 0.146 -3.917 -0.487) 3.949 8.128 ( 0.772 -0.724 2.526) 2.739 8.594 ( 7.725 5.226 -11.568) 14.860 9.121 ( 9.911 7.193 0.426) 12.254 12.011 ( -1.754 1.329 6.719) 7.070 12.442 ( 7.075 -2.709 -8.310) 11.245 12.690 ( -8.175 5.247 -1.186) 9.786 12.754 ( 2.019 2.677 0.042) 3.353 13.396 ( 1.218 -5.516 0.426) 5.665 14.056 ( 0.824 1.039 -1.207) 1.793 14.079 ( -1.605 -2.566 -0.451) 3.060 14.528 ( 5.974 4.982 5.948) 9.793 ======================= Grid point 61 (44/105) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( -4.659 -0.708 -9.097) 10.245 1.611 ( -2.012 -9.074 -1.602) 9.431 2.079 ( 3.927 -0.232 -2.744) 4.796 2.466 ( -3.083 -6.671 5.887) 9.417 2.606 ( -9.494 -7.968 9.108) 15.381 2.813 ( 8.698 -12.715 6.145) 16.586 3.061 ( 9.847 -14.140 -11.493) 20.712 3.206 ( -3.071 3.449 8.536) 9.705 3.464 ( 6.605 3.725 -7.431) 10.617 3.684 ( -2.032 -10.386 -9.618) 14.301 3.978 ( -4.827 1.849 1.375) 5.349 4.103 ( -5.289 8.110 0.636) 9.703 4.258 ( 9.739 2.908 0.446) 10.174 4.401 ( -13.970 2.373 6.681) 15.666 4.869 ( -1.051 -0.016 0.845) 1.349 5.283 ( 3.573 -0.421 -10.507) 11.106 5.543 ( 8.750 -10.324 11.923) 18.036 5.780 ( 3.751 10.471 -2.203) 11.339 6.073 ( -5.731 3.561 2.851) 7.325 6.195 ( -2.929 4.726 0.527) 5.585 6.796 ( 5.429 -6.756 -7.324) 11.347 7.113 ( -5.842 0.589 1.924) 6.179 7.682 ( 2.015 0.735 4.718) 5.183 7.871 ( 0.058 -2.443 1.558) 2.898 8.025 ( -0.181 -1.599 3.303) 3.675 8.169 ( -0.345 -1.904 -2.045) 2.815 8.999 ( -0.728 13.417 -7.131) 15.212 9.398 ( 0.253 7.030 -2.923) 7.618 11.984 ( 5.509 2.365 2.144) 6.367 12.187 ( -11.969 3.150 -2.510) 12.628 12.859 ( 3.069 5.806 -0.702) 6.605 13.026 ( 4.780 -1.299 -3.642) 6.148 13.353 ( -0.704 -2.279 -1.117) 2.634 14.034 ( -0.491 -2.654 -0.352) 2.722 14.109 ( 0.629 -0.314 -0.962) 1.192 14.468 ( -1.056 -5.054 9.763) 11.044 ======================= Grid point 62 (45/105) ======================= q-point: (-0.42 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 13.422 -1.662 -16.821) 21.584 1.446 ( 7.500 -11.733 -10.952) 17.716 2.085 ( -0.681 -10.196 -3.427) 10.778 2.162 ( 0.581 -7.436 5.749) 9.417 2.313 ( -2.904 -5.085 7.917) 9.847 2.726 ( -0.949 -2.431 12.921) 13.182 2.886 ( 7.541 -15.845 -17.984) 25.126 3.141 ( -0.519 -0.798 -0.488) 1.070 3.555 ( -7.336 2.871 -3.113) 8.471 3.662 ( -1.798 -8.339 11.110) 14.007 3.850 ( 7.491 3.049 1.611) 8.246 4.141 ( -2.721 3.885 -6.983) 8.441 4.256 ( -8.219 10.015 6.127) 14.332 4.590 ( 8.709 7.381 1.754) 11.550 4.853 ( -3.466 1.302 1.144) 3.875 5.289 ( -1.212 -3.511 -8.668) 9.430 5.364 ( -3.047 -7.989 15.866) 18.023 6.036 ( -0.414 4.167 -2.830) 5.055 6.146 ( 4.469 2.248 1.729) 5.293 6.290 ( 4.493 3.094 -2.524) 6.011 6.722 ( 2.159 -9.036 -7.635) 12.025 7.125 ( 3.694 3.034 2.448) 5.370 7.607 ( 1.870 -9.198 6.925) 11.664 7.917 ( 2.083 1.289 5.007) 5.575 7.977 ( -0.812 0.417 -1.213) 1.518 8.115 ( -1.071 -2.062 -0.851) 2.475 9.261 ( -7.028 18.119 -9.440) 21.606 9.471 ( -7.992 7.186 -3.640) 11.347 12.032 ( -8.161 2.263 -0.234) 8.473 12.239 ( 8.243 9.520 -1.719) 12.709 12.978 ( -5.270 -0.979 -1.972) 5.711 13.047 ( -1.007 4.130 -2.406) 4.885 13.300 ( 1.552 -3.796 -4.925) 6.409 13.985 ( 1.922 -3.072 -0.824) 3.716 14.097 ( -0.104 -1.242 0.138) 1.254 14.312 ( 2.058 -7.220 14.875) 16.662 ======================= Grid point 63 (46/105) ======================= q-point: (-0.42 -0.08 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 4.850 -15.706 -7.387) 18.021 1.408 ( 14.811 -5.016 -9.540) 18.318 2.052 ( 4.251 -2.461 4.433) 6.617 2.239 ( 12.737 4.447 5.632) 14.619 2.315 ( 8.778 4.550 -6.685) 11.935 2.668 ( 2.819 -6.568 13.697) 15.450 2.791 ( 3.885 -2.929 -13.495) 14.345 3.303 ( 2.926 3.941 0.109) 4.910 3.387 ( 1.599 1.513 6.673) 7.027 3.523 ( -4.132 -0.589 -4.299) 5.992 4.019 ( 4.133 -1.428 1.893) 4.765 4.149 ( -2.419 2.803 -9.111) 9.834 4.309 ( -7.195 5.001 3.837) 9.565 4.704 ( -0.127 -8.823 4.664) 9.980 4.903 ( -1.689 3.476 6.772) 7.797 5.143 ( 0.698 5.833 4.782) 7.575 5.280 ( 0.320 -0.141 -2.882) 2.903 5.957 ( -7.274 -1.111 1.188) 7.454 6.235 ( 1.622 -3.465 0.331) 3.840 6.350 ( -0.674 -4.096 0.768) 4.222 6.619 ( 4.137 -1.935 -10.410) 11.368 7.215 ( 2.137 -3.865 -0.023) 4.417 7.583 ( 7.742 -1.510 8.467) 11.572 7.867 ( -2.461 -0.619 5.537) 6.091 8.045 ( -0.307 -1.740 -0.521) 1.842 8.091 ( 3.062 2.190 -1.417) 4.022 9.284 ( -17.910 6.906 -9.945) 21.619 9.454 ( -6.832 8.011 -2.903) 10.922 11.956 ( -4.678 3.392 1.411) 5.948 12.632 ( -6.488 -12.018 -1.551) 13.746 12.676 ( 4.259 10.716 -6.102) 13.046 12.984 ( -7.620 2.630 -3.157) 8.657 13.325 ( 2.773 -0.169 0.021) 2.778 13.994 ( 3.511 -2.049 -1.525) 4.342 14.091 ( 0.560 0.161 -0.120) 0.595 14.339 ( 8.272 -1.811 13.697) 16.103 ======================= Grid point 66 (47/105) ======================= q-point: ( 0.58 -0.08 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 4.560 16.718 -11.825) 20.979 1.969 ( 0.845 8.356 -2.404) 8.736 2.078 ( -7.730 0.494 6.120) 9.872 2.414 ( -1.718 -12.775 2.202) 13.077 2.617 ( 2.268 -2.202 -10.445) 10.913 2.690 ( -4.024 -3.472 -1.818) 5.617 2.985 ( -10.569 -6.023 4.015) 12.810 3.198 ( -0.047 -2.401 -3.266) 4.054 3.481 ( 4.243 -7.616 -1.855) 8.913 3.638 ( -0.039 2.997 3.400) 4.533 3.713 ( -2.844 -6.162 5.306) 8.614 3.870 ( 3.944 -5.378 11.939) 13.675 4.081 ( 5.964 -4.961 0.412) 7.768 4.322 ( 4.904 -0.746 -6.202) 7.942 4.729 ( 4.480 -11.588 1.838) 12.559 5.251 ( -4.447 -6.154 -5.818) 9.566 5.693 ( -9.176 14.368 4.529) 17.639 6.132 ( -4.980 13.617 -1.628) 14.590 6.223 ( 5.577 4.789 -3.259) 8.041 6.425 ( 4.157 9.679 -1.358) 10.621 6.911 ( -5.168 5.799 7.237) 10.617 7.427 ( 3.167 9.442 -2.627) 10.300 7.662 ( -3.823 -0.371 -5.518) 6.724 7.832 ( 0.677 -0.831 0.709) 1.285 8.049 ( -0.389 0.623 -2.695) 2.794 8.222 ( -0.969 -0.022 2.623) 2.797 8.669 ( 4.414 -6.998 4.571) 9.452 8.993 ( 3.243 -12.469 -0.640) 12.900 11.869 ( -0.097 1.196 -4.019) 4.194 12.560 ( 9.937 3.285 7.052) 12.620 12.672 ( -2.554 -5.137 0.098) 5.738 12.784 ( -4.623 1.059 2.095) 5.185 13.416 ( -1.694 0.402 -5.788) 6.044 14.082 ( 0.189 -0.629 1.923) 2.032 14.137 ( -1.385 1.372 0.401) 1.991 14.350 ( 1.459 -8.092 -1.925) 8.445 ======================= Grid point 67 (48/105) ======================= q-point: ( 0.58 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( -11.818 1.235 4.796) 12.813 1.941 ( -4.779 4.720 4.979) 8.361 2.103 ( 3.312 2.163 2.050) 4.455 2.283 ( 0.424 -0.328 -4.801) 4.831 2.545 ( -1.945 2.430 -5.394) 6.227 2.723 ( -1.551 4.609 -5.954) 7.687 2.829 ( 3.256 -2.393 3.669) 5.457 3.204 ( 6.642 -2.582 -6.751) 9.816 3.406 ( -0.273 -2.621 -4.905) 5.568 3.504 ( 1.015 -0.421 -2.685) 2.901 3.773 ( 2.935 -1.931 1.779) 3.938 3.887 ( 5.055 -5.213 8.975) 11.545 4.081 ( 3.319 -6.427 5.618) 9.159 4.319 ( -1.379 -0.590 2.956) 3.314 4.604 ( 6.476 -10.036 4.856) 12.894 5.181 ( 6.936 -2.333 -15.966) 17.563 5.779 ( -10.998 14.459 6.556) 19.313 6.229 ( -2.400 2.261 5.094) 6.068 6.324 ( -6.921 5.683 -4.274) 9.923 6.560 ( -4.340 1.518 -1.493) 4.835 7.006 ( -2.437 9.328 2.936) 10.078 7.396 ( -11.073 0.052 -4.039) 11.786 7.678 ( 3.137 2.033 -1.949) 4.216 7.966 ( 3.278 7.000 -2.085) 8.006 8.045 ( -2.513 -2.379 -1.153) 3.647 8.120 ( -4.091 -0.715 2.216) 4.707 8.638 ( 8.213 -9.011 7.442) 14.284 8.894 ( 10.421 -9.857 -0.814) 14.367 11.911 ( -0.504 1.797 -4.632) 4.993 12.414 ( -2.239 -5.334 2.754) 6.407 12.709 ( 1.380 -1.726 -0.305) 2.231 12.902 ( 4.450 1.828 3.143) 5.747 13.414 ( -2.024 3.624 2.661) 4.931 14.080 ( 1.704 -0.583 1.042) 2.081 14.103 ( -1.916 0.091 0.033) 1.918 14.272 ( 3.834 -4.510 -6.219) 8.586 ======================= Grid point 68 (49/105) ======================= q-point: ( 0.58 -0.08 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( -16.397 4.581 12.499) 21.120 1.922 ( -8.211 3.838 2.205) 9.328 2.165 ( -0.844 -1.418 2.750) 3.207 2.373 ( 9.203 4.297 -2.480) 10.455 2.599 ( -2.359 2.814 0.704) 3.738 2.741 ( 6.379 -1.168 -2.680) 7.017 3.095 ( 15.771 4.714 0.869) 16.484 3.239 ( 3.546 -9.039 -3.212) 10.227 3.447 ( 2.969 2.708 -4.776) 6.242 3.627 ( 0.080 -1.747 0.597) 1.848 3.712 ( 4.122 0.951 -6.007) 7.347 3.862 ( 5.331 -3.077 -8.681) 10.642 4.049 ( 3.002 -1.697 6.149) 7.050 4.252 ( -3.893 2.211 10.197) 11.137 4.689 ( 11.840 -1.939 -0.207) 11.999 5.330 ( 9.031 -2.494 -6.250) 11.262 5.765 ( -13.231 4.337 4.088) 14.511 6.123 ( -5.514 0.771 1.299) 5.717 6.242 ( -11.183 -1.378 2.912) 11.638 6.339 ( -12.134 1.108 -1.574) 12.286 7.008 ( -3.965 -3.847 -6.257) 8.347 7.275 ( -9.057 9.309 2.665) 13.259 7.791 ( 1.693 -4.354 5.279) 7.049 7.807 ( -3.601 -0.595 -2.585) 4.473 8.063 ( -0.006 -0.162 -0.183) 0.244 8.181 ( 0.773 4.039 -1.561) 4.399 8.659 ( 6.710 -3.377 1.738) 7.710 8.998 ( 12.356 -3.678 0.808) 12.917 11.886 ( -0.789 -1.468 1.009) 1.948 12.381 ( -5.205 6.911 -3.993) 9.529 12.730 ( 5.715 -3.195 0.368) 6.558 12.887 ( 0.181 -4.841 -1.950) 5.222 13.433 ( -0.682 0.333 8.462) 8.496 14.077 ( -0.196 0.358 -1.648) 1.698 14.142 ( -0.270 0.933 1.393) 1.698 14.333 ( 7.719 -0.069 -5.096) 9.250 ======================= Grid point 70 (50/105) ======================= q-point: ( 0.35 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 15.850 6.449 -3.223) 17.412 1.794 ( 3.154 1.188 -4.399) 5.541 1.964 ( -1.800 5.252 5.746) 7.989 2.536 ( 4.504 -1.102 7.156) 8.527 2.784 ( 1.583 -5.436 -3.581) 6.699 2.980 ( 1.681 0.483 3.919) 4.292 3.232 ( -9.740 -1.188 4.395) 10.752 3.246 ( -5.035 -1.642 -8.491) 10.007 3.476 ( -5.232 11.544 -5.090) 13.658 3.726 ( 1.953 8.678 7.158) 11.417 3.874 ( -2.418 0.923 3.107) 4.044 3.924 ( -0.310 -3.086 2.308) 3.867 4.314 ( 9.933 -6.067 -13.440) 17.779 4.548 ( -1.472 -2.356 -7.921) 8.394 4.847 ( 1.086 7.940 7.578) 11.029 5.115 ( -4.782 1.809 8.952) 10.309 5.582 ( -1.732 -1.236 -1.957) 2.891 5.834 ( -2.999 -5.647 -0.520) 6.415 6.022 ( 5.667 -4.105 -0.678) 7.030 6.115 ( 4.308 -1.699 -1.876) 4.997 6.841 ( -7.856 6.470 2.122) 10.396 7.173 ( 5.239 0.528 -4.078) 6.660 7.587 ( 0.298 -4.625 4.169) 6.234 7.971 ( 1.218 -1.050 -3.540) 3.889 8.094 ( 0.937 -3.446 0.698) 3.638 8.171 ( -2.041 3.827 -0.537) 4.371 8.737 ( -0.166 1.848 3.860) 4.283 9.282 ( 0.246 -1.363 -0.109) 1.389 11.956 ( 5.052 -3.420 0.207) 6.104 12.157 ( -4.172 1.801 -0.358) 4.559 12.762 ( -0.561 -1.894 0.236) 1.989 13.029 ( -5.758 2.801 0.338) 6.413 13.364 ( 6.027 1.408 1.188) 6.303 14.073 ( -0.153 0.305 0.432) 0.550 14.094 ( -0.080 1.460 0.335) 1.500 14.612 ( -0.891 -4.698 -3.657) 6.020 ======================= Grid point 71 (51/105) ======================= q-point: (-0.65 -0.10 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 18.557 -2.004 -13.519) 23.047 1.777 ( 10.341 -3.409 -2.165) 11.102 2.217 ( -0.938 9.697 -1.331) 9.832 2.491 ( -3.054 -10.420 6.355) 12.581 2.537 ( 0.850 -9.939 -0.968) 10.022 2.848 ( -13.536 -1.187 5.778) 14.765 3.055 ( 3.469 -10.834 6.663) 13.183 3.166 ( -0.473 -0.802 6.469) 6.536 3.526 ( -10.777 11.077 -1.992) 15.582 3.716 ( -7.426 -0.197 2.468) 7.828 3.858 ( -7.733 4.747 -0.863) 9.115 3.883 ( -4.558 2.424 -2.333) 5.665 4.273 ( -3.950 2.071 -5.989) 7.467 4.485 ( 3.416 -7.404 -16.767) 18.645 4.757 ( -7.358 1.036 7.939) 10.874 5.278 ( 4.808 2.239 7.878) 9.497 5.620 ( 0.397 -0.968 2.083) 2.331 5.894 ( 12.262 2.656 1.116) 12.596 6.105 ( 10.343 -1.676 -4.278) 11.318 6.181 ( 5.774 -2.187 -1.395) 6.330 6.861 ( -1.836 6.015 3.288) 7.097 7.238 ( 5.644 -7.018 -7.378) 11.642 7.612 ( 5.463 1.291 6.488) 8.580 7.912 ( -1.770 -3.327 -0.599) 3.816 8.042 ( 0.518 -2.772 0.175) 2.826 8.189 ( -1.438 0.928 -0.497) 1.782 8.794 ( -4.360 8.586 -0.210) 9.631 9.238 ( -7.768 4.501 -1.338) 9.077 11.964 ( -3.547 0.383 -2.742) 4.499 12.136 ( 7.005 -3.508 4.090) 8.837 12.812 ( 1.328 4.609 -0.847) 4.871 12.932 ( -8.682 3.556 1.107) 9.447 13.523 ( 5.776 1.867 -3.789) 7.156 14.049 ( -1.000 -0.906 1.291) 1.867 14.140 ( 1.107 1.052 -0.308) 1.558 14.399 ( -6.256 -8.267 1.799) 10.522 ======================= Grid point 73 (52/105) ======================= q-point: (-0.65 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.707 ( 9.215 -4.056 -6.695) 12.091 1.944 ( 5.739 -9.831 -1.695) 11.509 2.193 ( -2.048 -5.339 -0.327) 5.728 2.285 ( 1.006 1.813 -6.215) 6.552 2.408 ( 6.009 -9.509 -0.160) 11.250 2.571 ( -6.059 -5.059 5.807) 9.799 2.901 ( -8.364 -5.896 8.690) 13.425 3.051 ( 5.113 -0.143 14.364) 15.248 3.477 ( -15.570 7.984 -6.117) 18.536 3.589 ( -5.175 2.656 1.498) 6.007 3.863 ( 0.005 5.785 -5.584) 8.040 3.982 ( 1.254 9.579 -1.179) 9.732 4.302 ( -0.485 -0.547 -8.007) 8.041 4.451 ( 0.115 4.871 -7.707) 9.118 4.730 ( -4.692 4.239 5.439) 8.341 5.065 ( -7.172 -8.109 9.951) 14.704 5.709 ( 8.127 -8.570 -5.075) 12.855 6.014 ( 6.641 -7.563 6.229) 11.836 6.296 ( 5.253 2.243 -4.408) 7.215 6.385 ( 8.775 2.303 0.818) 9.109 6.988 ( 2.960 1.795 0.335) 3.478 7.192 ( 6.176 -5.017 -3.886) 8.855 7.672 ( 1.258 -5.146 2.198) 5.736 7.831 ( 0.907 -4.334 7.363) 8.592 8.052 ( 3.258 1.844 -3.445) 5.088 8.137 ( -2.405 -1.534 -0.589) 2.912 8.917 ( -7.077 14.553 -2.770) 16.418 9.146 ( -13.010 7.344 -1.326) 14.999 11.866 ( -3.531 -1.340 1.560) 4.086 12.307 ( 8.755 3.702 0.250) 9.509 12.807 ( -7.164 3.143 -0.263) 7.827 12.981 ( 0.567 5.769 -0.631) 5.831 13.585 ( -2.610 -5.583 -9.560) 11.375 14.003 ( 0.430 0.573 6.621) 6.659 14.126 ( -0.745 -3.159 -0.093) 3.247 14.192 ( -0.097 -0.856 3.268) 3.380 ======================= Grid point 74 (53/105) ======================= q-point: (-0.65 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( -5.363 -14.688 5.497) 16.575 1.789 ( 4.639 -6.895 2.525) 8.686 2.204 ( 7.806 -3.844 -9.542) 12.913 2.336 ( 6.282 -2.038 2.957) 7.236 2.398 ( -2.774 0.552 10.912) 11.273 2.509 ( 6.500 4.062 -1.181) 7.755 2.842 ( 6.763 1.051 -1.247) 6.957 3.226 ( -4.156 10.296 4.447) 11.961 3.467 ( 6.696 9.744 -3.225) 12.255 3.580 ( -6.227 5.459 -0.126) 8.282 3.866 ( -6.126 1.125 -4.661) 7.779 4.171 ( -2.438 4.354 0.289) 4.999 4.300 ( 0.534 -2.509 -14.896) 15.116 4.423 ( -10.579 1.720 6.179) 12.372 4.792 ( -1.458 10.308 2.572) 10.723 4.975 ( 7.443 2.463 5.900) 9.812 5.641 ( 6.667 -11.464 -6.221) 14.649 5.897 ( 2.536 -12.218 7.711) 14.669 6.320 ( -1.844 -4.709 -0.737) 5.111 6.431 ( -0.277 -6.995 1.466) 7.152 6.992 ( 4.164 -4.246 -9.665) 11.348 7.321 ( 5.704 -0.745 3.268) 6.616 7.558 ( -2.194 -4.105 3.296) 5.703 7.758 ( 2.841 -2.739 5.632) 6.877 8.046 ( -2.451 -0.352 -0.608) 2.550 8.203 ( 4.823 1.005 -1.993) 5.315 8.967 ( -13.383 6.782 -3.721) 15.458 9.114 ( -7.654 13.685 -0.535) 15.689 11.796 ( -1.427 -0.143 2.667) 3.028 12.602 ( 5.635 7.431 -0.266) 9.330 12.749 ( -2.660 1.073 0.040) 2.869 12.969 ( -7.492 -4.196 -9.401) 12.732 13.305 ( -3.067 -3.056 4.648) 6.352 14.102 ( 0.962 -0.454 -0.653) 1.248 14.126 ( 1.847 -0.818 -1.055) 2.279 14.234 ( 4.692 5.141 4.770) 8.437 ======================= Grid point 75 (54/105) ======================= q-point: ( 0.35 -0.10 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( -8.624 -8.827 3.874) 12.935 1.731 ( 5.807 -6.967 1.522) 9.197 2.214 ( -9.872 0.776 -1.496) 10.014 2.401 ( 5.650 0.669 7.500) 9.414 2.550 ( 10.560 2.576 2.492) 11.151 2.777 ( 6.062 7.411 1.003) 9.627 3.020 ( 9.775 0.830 3.634) 10.462 3.472 ( 0.491 -1.809 -7.388) 7.622 3.638 ( 7.738 12.207 -7.194) 16.145 3.744 ( -15.212 8.962 2.234) 17.796 3.840 ( 3.605 5.319 0.935) 6.493 4.004 ( -4.098 -5.357 2.072) 7.056 4.170 ( -8.794 -0.542 5.113) 10.187 4.373 ( 0.542 6.076 -15.900) 17.030 4.966 ( -0.758 5.232 0.253) 5.293 5.265 ( 5.453 -1.356 5.960) 8.191 5.508 ( 0.179 -2.397 -0.032) 2.404 5.726 ( 7.537 -9.324 3.248) 12.421 6.112 ( -4.206 -7.095 0.703) 8.278 6.187 ( -2.902 -8.796 0.373) 9.270 7.017 ( 2.878 -2.334 -7.342) 8.224 7.212 ( -3.991 -7.150 -0.417) 8.199 7.521 ( 1.886 0.081 7.544) 7.776 7.868 ( 4.944 2.690 1.251) 5.765 8.022 ( 0.361 0.504 -0.268) 0.675 8.256 ( 0.108 -1.176 -1.460) 1.878 8.822 ( -9.085 2.909 -0.744) 9.568 9.225 ( -4.403 8.474 -1.056) 9.608 11.816 ( 0.946 2.901 2.208) 3.766 12.440 ( -5.663 -13.330 -2.774) 14.746 12.745 ( -0.998 1.276 0.170) 1.629 13.008 ( 1.506 8.739 -5.823) 10.609 13.296 ( -0.732 1.811 6.217) 6.517 14.092 ( 0.108 -1.861 0.566) 1.948 14.111 ( -0.264 0.225 -0.423) 0.547 14.469 ( 6.320 3.777 -0.226) 7.366 ======================= Grid point 79 (55/105) ======================= q-point: ( 0.35 -0.10 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( -21.755 1.110 9.032) 23.582 1.423 ( -14.115 10.678 10.318) 20.487 2.064 ( -8.596 12.034 2.271) 14.962 2.359 ( 4.798 -4.402 -6.163) 8.966 2.401 ( -3.747 5.144 -4.349) 7.708 2.714 ( -3.773 3.682 -0.226) 5.277 2.919 ( -4.757 4.143 6.429) 9.007 3.270 ( -3.424 7.568 -5.341) 9.876 3.432 ( 3.626 -2.865 -0.432) 4.642 3.709 ( 9.301 0.730 -6.841) 11.569 3.931 ( 5.603 -9.728 -4.585) 12.127 4.064 ( 7.736 -0.246 -5.015) 9.222 4.264 ( -1.690 -4.285 -2.447) 5.216 4.525 ( 8.429 -13.027 9.697) 18.298 4.743 ( -0.732 -6.862 5.093) 8.577 5.067 ( -2.398 6.708 9.679) 12.018 5.611 ( 1.881 6.851 -14.020) 15.717 6.095 ( -2.372 5.617 -0.962) 6.172 6.186 ( -2.461 -6.851 2.582) 7.724 6.398 ( -8.833 3.587 0.596) 9.552 6.656 ( -1.646 12.637 2.786) 13.045 7.291 ( -5.730 1.906 -2.491) 6.532 7.806 ( 0.203 -2.003 -6.232) 6.549 7.942 ( 0.999 1.522 -0.679) 1.943 7.983 ( -3.077 0.528 -0.432) 3.152 8.136 ( 0.843 -0.571 -2.993) 3.161 8.741 ( 8.559 -9.190 17.303) 21.380 9.280 ( 7.858 -7.938 0.129) 11.170 12.021 ( 0.054 1.262 -5.550) 5.691 12.329 ( -7.038 -8.441 5.427) 12.257 12.820 ( 6.614 7.565 1.250) 10.127 12.876 ( 7.716 -1.396 2.177) 8.138 13.293 ( -4.390 -2.101 1.162) 5.003 14.022 ( -2.805 2.652 0.463) 3.888 14.076 ( 0.800 -0.033 0.840) 1.160 14.606 ( 2.711 -2.819 -9.749) 10.504 ======================= Grid point 81 (56/105) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 25.922 12.193 -0.000) 28.646 0.919 ( 0.393 22.593 0.000) 22.596 1.843 ( -12.812 39.842 0.000) 41.851 2.180 ( 1.887 11.354 0.000) 11.510 2.552 ( 1.518 -14.528 -0.000) 14.608 2.710 ( 4.186 16.115 0.000) 16.650 2.962 ( 3.331 -1.084 -0.000) 3.503 3.194 ( -3.437 7.492 0.000) 8.243 3.497 ( -3.102 -2.806 0.000) 4.182 3.886 ( -2.762 11.862 0.000) 12.180 3.931 ( -0.426 -5.513 -0.000) 5.530 4.097 ( 0.506 -6.094 -0.000) 6.115 4.372 ( -3.187 -21.109 -0.000) 21.348 4.584 ( -8.278 -0.361 0.000) 8.286 4.867 ( 11.490 4.408 -0.000) 12.306 5.068 ( 5.837 -10.886 -0.000) 12.352 5.756 ( -12.726 -4.448 0.000) 13.481 5.863 ( -1.046 6.251 0.000) 6.338 6.066 ( 8.835 5.928 -0.000) 10.639 6.322 ( 3.067 -2.687 -0.000) 4.077 6.464 ( -5.937 5.408 0.000) 8.031 7.149 ( 0.456 0.537 0.000) 0.705 7.821 ( 1.329 -6.243 -0.000) 6.383 8.010 ( -1.418 2.603 0.000) 2.964 8.179 ( 2.694 -2.548 -0.000) 3.708 8.198 ( -0.084 -2.759 -0.000) 2.761 8.579 ( 0.089 0.550 0.000) 0.557 9.462 ( 0.131 -5.639 -0.000) 5.641 12.020 ( -1.023 3.489 0.000) 3.635 12.210 ( 8.621 -7.566 -0.000) 11.470 12.833 ( -8.790 5.494 0.000) 10.366 12.992 ( -2.348 -8.073 -0.000) 8.407 13.274 ( 3.630 1.919 -0.000) 4.106 13.935 ( -0.218 5.095 0.000) 5.100 14.082 ( -0.045 -0.398 -0.000) 0.400 14.855 ( -0.105 -2.883 -0.000) 2.885 ======================= Grid point 82 (57/105) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 6.163 20.648 0.000) 21.548 1.524 ( 25.097 10.147 -0.000) 27.071 2.131 ( -14.666 21.837 0.000) 26.305 2.282 ( 2.114 -13.542 -0.000) 13.706 2.597 ( 9.281 8.109 -0.000) 12.324 2.897 ( -13.254 13.503 0.000) 18.921 2.963 ( -3.856 -0.519 0.000) 3.891 3.245 ( 1.760 -1.227 -0.000) 2.146 3.427 ( -2.969 2.440 0.000) 3.843 3.776 ( -5.280 -6.601 -0.000) 8.453 3.870 ( -4.776 -18.786 -0.000) 19.384 3.970 ( 3.261 -5.401 -0.000) 6.310 4.336 ( 8.747 15.006 0.000) 17.369 4.454 ( -10.083 3.412 0.000) 10.645 4.873 ( 3.008 -6.882 -0.000) 7.510 4.914 ( -13.052 -3.172 0.000) 13.432 5.638 ( 9.503 3.967 -0.000) 10.298 5.960 ( 1.634 -4.945 -0.000) 5.208 6.277 ( 4.840 -4.024 -0.000) 6.294 6.344 ( 9.804 0.768 -0.000) 9.834 6.517 ( -1.986 8.228 0.000) 8.465 7.285 ( 7.555 4.309 -0.000) 8.698 7.733 ( 3.826 -7.600 -0.000) 8.509 8.010 ( -5.317 3.435 0.000) 6.330 8.124 ( -0.172 -2.748 -0.000) 2.754 8.157 ( 0.811 -2.625 -0.000) 2.747 8.554 ( -5.054 2.431 0.000) 5.609 9.290 ( -5.843 -5.408 0.000) 7.962 12.067 ( 0.561 0.700 0.000) 0.897 12.269 ( 10.023 -7.175 -0.000) 12.326 12.731 ( -10.006 5.149 0.000) 11.253 12.796 ( -2.197 -4.547 -0.000) 5.050 13.399 ( 2.028 4.256 0.000) 4.714 14.040 ( 1.340 3.590 0.000) 3.832 14.063 ( -0.925 -0.638 0.000) 1.124 14.719 ( -4.852 -5.629 -0.000) 7.432 ======================= Grid point 83 (58/105) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.927 ( 4.035 13.835 0.000) 14.412 2.002 ( -9.430 13.773 0.000) 16.692 2.157 ( 6.401 -6.658 -0.000) 9.236 2.329 ( 16.235 1.496 -0.000) 16.304 2.646 ( 1.050 -11.879 -0.000) 11.926 2.757 ( -8.648 -5.809 0.000) 10.418 2.919 ( -10.220 12.884 0.000) 16.445 3.194 ( -0.507 -6.758 -0.000) 6.777 3.401 ( -5.960 -6.088 -0.000) 8.520 3.537 ( -2.886 -6.219 -0.000) 6.856 3.580 ( -0.830 5.992 0.000) 6.049 3.825 ( -9.973 -4.110 0.000) 10.787 4.255 ( -11.630 -0.756 0.000) 11.654 4.352 ( -4.694 3.784 0.000) 6.029 4.627 ( -6.819 0.938 0.000) 6.883 5.407 ( 21.993 12.289 -0.000) 25.193 5.662 ( -7.426 -11.833 -0.000) 13.971 6.025 ( 11.923 6.943 -0.000) 13.797 6.358 ( 4.483 -0.492 -0.000) 4.510 6.468 ( 7.247 -5.456 -0.000) 9.071 6.732 ( 8.552 5.108 -0.000) 9.961 7.596 ( 10.166 6.894 -0.000) 12.283 7.655 ( 5.923 -10.033 -0.000) 11.651 7.890 ( -7.708 -0.811 0.000) 7.751 8.125 ( 1.938 -3.001 -0.000) 3.572 8.135 ( 0.131 1.901 0.000) 1.905 8.495 ( -8.521 6.043 0.000) 10.446 9.022 ( -11.485 -2.541 0.000) 11.763 12.033 ( 0.827 -5.541 -0.000) 5.602 12.299 ( 2.861 -2.387 -0.000) 3.726 12.671 ( -3.146 2.291 0.000) 3.892 12.766 ( 0.443 3.009 0.000) 3.041 13.544 ( 1.330 7.414 0.000) 7.532 14.007 ( -2.650 -2.043 0.000) 3.346 14.124 ( 0.913 2.191 0.000) 2.374 14.437 ( -7.426 -8.697 -0.000) 11.436 ======================= Grid point 84 (59/105) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( -6.341 1.710 0.000) 6.567 2.116 ( -0.996 -8.645 -0.000) 8.702 2.225 ( 5.113 8.661 0.000) 10.058 2.264 ( -3.635 -8.017 -0.000) 8.803 2.499 ( -3.814 -1.558 0.000) 4.120 2.819 ( -9.018 -2.453 0.000) 9.345 2.853 ( 17.791 -0.177 -0.000) 17.792 2.960 ( -1.146 -9.666 -0.000) 9.734 3.184 ( -7.487 0.746 0.000) 7.524 3.352 ( -5.988 -3.817 0.000) 7.101 3.718 ( -4.973 8.532 0.000) 9.876 3.759 ( -2.212 13.360 0.000) 13.541 4.206 ( -3.532 9.553 0.000) 10.185 4.276 ( -5.169 -1.084 0.000) 5.282 4.708 ( 5.085 6.492 0.000) 8.246 5.129 ( -9.518 -16.358 -0.000) 18.926 6.014 ( 12.647 3.757 -0.000) 13.193 6.263 ( 5.459 -4.511 -0.000) 7.081 6.457 ( 5.657 0.989 -0.000) 5.742 6.461 ( 3.183 -3.938 -0.000) 5.064 7.024 ( 10.481 3.999 -0.000) 11.218 7.545 ( 3.809 -11.149 -0.000) 11.782 7.731 ( -3.991 -1.817 0.000) 4.385 7.865 ( 6.984 -1.807 -0.000) 7.214 8.112 ( -2.835 -2.408 0.000) 3.719 8.153 ( 5.062 0.938 -0.000) 5.148 8.492 ( -9.238 12.686 0.000) 15.693 8.771 ( -13.073 3.583 0.000) 13.555 11.917 ( 1.571 -6.942 -0.000) 7.117 12.336 ( -0.894 5.176 0.000) 5.253 12.680 ( 1.336 -0.186 -0.000) 1.349 12.875 ( 0.187 5.722 0.000) 5.725 13.776 ( -8.572 -11.244 -0.000) 14.139 13.786 ( 3.708 11.311 0.000) 11.903 14.163 ( -0.287 0.937 0.000) 0.980 14.180 ( -2.309 -3.898 -0.000) 4.531 ======================= Grid point 85 (60/105) ======================= q-point: ( 0.11 -0.11 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( -6.462 -17.183 -0.000) 18.358 1.948 ( 6.649 -1.209 -0.000) 6.758 2.146 ( -3.441 0.851 0.000) 3.545 2.484 ( 5.181 0.419 -0.000) 5.198 2.540 ( -5.907 -4.135 0.000) 7.211 2.592 ( 4.489 6.976 0.000) 8.295 2.936 ( 3.427 -6.360 -0.000) 7.225 2.957 ( 4.066 10.775 0.000) 11.517 3.210 ( -3.689 2.003 0.000) 4.198 3.344 ( 6.132 10.386 0.000) 12.061 3.739 ( -7.745 4.356 0.000) 8.886 4.016 ( -1.557 13.269 0.000) 13.360 4.143 ( -6.869 -0.600 0.000) 6.895 4.352 ( -4.234 10.737 0.000) 11.541 4.663 ( -6.968 -10.209 -0.000) 12.360 5.060 ( 14.599 7.798 -0.000) 16.551 6.060 ( -3.420 -16.112 -0.000) 16.471 6.132 ( 6.183 -7.712 -0.000) 9.884 6.390 ( -2.291 -5.167 -0.000) 5.652 6.542 ( 2.185 -3.766 -0.000) 4.354 7.309 ( 9.625 3.014 -0.000) 10.086 7.378 ( -2.080 -6.037 -0.000) 6.385 7.589 ( -0.417 -10.562 -0.000) 10.571 7.876 ( 5.170 -4.589 -0.000) 6.913 7.996 ( -2.664 -0.492 0.000) 2.709 8.267 ( 0.211 1.514 0.000) 1.529 8.634 ( -10.458 5.910 0.000) 12.012 8.679 ( -2.184 16.387 0.000) 16.532 11.844 ( 3.664 -5.085 -0.000) 6.268 12.479 ( -2.297 10.907 0.000) 11.146 12.695 ( 0.606 -1.235 -0.000) 1.375 12.988 ( -1.459 6.398 0.000) 6.562 13.317 ( -5.229 -15.489 -0.000) 16.348 14.094 ( -0.062 7.684 0.000) 7.684 14.126 ( -0.201 -0.760 -0.000) 0.786 14.189 ( 4.631 3.941 -0.000) 6.081 ======================= Grid point 86 (61/105) ======================= q-point: ( 0.11 -0.11 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( -6.222 -20.495 -0.000) 21.419 1.896 ( -12.130 -4.648 0.000) 12.990 2.088 ( 7.762 -5.954 -0.000) 9.782 2.468 ( 1.041 -5.787 -0.000) 5.880 2.561 ( 2.368 7.575 0.000) 7.936 2.740 ( -11.355 12.981 0.000) 17.247 3.053 ( 14.006 0.364 -0.000) 14.010 3.224 ( 0.586 3.557 0.000) 3.605 3.489 ( -1.897 13.503 0.000) 13.636 3.635 ( 1.518 8.880 0.000) 9.008 3.711 ( 5.905 6.051 0.000) 8.455 3.993 ( -1.920 1.659 0.000) 2.538 4.129 ( 2.336 -3.504 -0.000) 4.212 4.416 ( -4.897 7.195 0.000) 8.703 4.589 ( -4.810 13.321 0.000) 14.163 5.392 ( -6.267 -16.501 -0.000) 17.651 5.641 ( 8.989 1.840 -0.000) 9.176 6.021 ( 0.683 -8.896 -0.000) 8.922 6.202 ( -2.010 -7.784 -0.000) 8.039 6.397 ( 1.246 -11.999 -0.000) 12.064 7.177 ( -10.748 -3.704 0.000) 11.369 7.331 ( 2.632 -12.512 -0.000) 12.786 7.517 ( 7.822 0.176 -0.000) 7.824 7.954 ( 5.946 0.341 -0.000) 5.956 7.993 ( 0.400 1.495 0.000) 1.548 8.229 ( -5.408 1.064 0.000) 5.512 8.573 ( -6.555 5.043 0.000) 8.271 8.996 ( 3.479 12.052 0.000) 12.544 11.862 ( 5.912 -2.784 -0.000) 6.535 12.478 ( -10.540 -2.673 0.000) 10.874 12.720 ( 2.804 4.167 0.000) 5.023 13.062 ( -3.295 4.957 0.000) 5.952 13.104 ( 4.534 -4.025 -0.000) 6.063 14.091 ( -1.471 -0.083 0.000) 1.473 14.104 ( -1.066 -0.632 0.000) 1.240 14.494 ( 6.386 8.268 0.000) 10.447 ======================= Grid point 87 (62/105) ======================= q-point: ( 0.11 -0.11 -0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( -7.005 -8.737 -0.000) 11.199 1.430 ( -20.169 -5.756 0.000) 20.974 2.234 ( 13.691 -1.025 -0.000) 13.729 2.320 ( -10.698 1.280 0.000) 10.775 2.698 ( -17.603 7.542 0.000) 19.150 2.795 ( 3.321 7.585 0.000) 8.281 2.942 ( -20.480 -4.710 0.000) 21.014 3.315 ( 6.157 -1.436 -0.000) 6.323 3.531 ( -1.816 0.349 0.000) 1.849 3.766 ( 1.087 5.033 0.000) 5.149 3.958 ( 14.504 1.152 -0.000) 14.550 4.074 ( 5.705 -8.014 -0.000) 9.837 4.347 ( -2.687 3.438 0.000) 4.363 4.582 ( -0.433 11.622 0.000) 11.630 4.733 ( -6.085 9.065 0.000) 10.918 4.753 ( 1.442 -9.780 -0.000) 9.886 5.882 ( 0.634 -4.392 -0.000) 4.438 5.990 ( 0.460 -2.005 -0.000) 2.058 6.074 ( 9.669 1.983 -0.000) 9.871 6.151 ( -0.811 -11.119 -0.000) 11.149 6.811 ( -12.003 -7.108 0.000) 13.950 7.200 ( 0.951 -5.345 -0.000) 5.429 7.666 ( 7.359 -0.084 -0.000) 7.359 8.063 ( 1.988 3.006 0.000) 3.604 8.068 ( 0.801 0.992 0.000) 1.275 8.144 ( -1.531 0.503 0.000) 1.612 8.567 ( -2.809 3.525 0.000) 4.507 9.281 ( 5.679 6.104 0.000) 8.337 11.973 ( 7.225 0.694 -0.000) 7.258 12.189 ( -6.959 -5.123 0.000) 8.641 12.865 ( 5.764 0.909 -0.000) 5.835 13.029 ( -4.924 -0.365 0.000) 4.937 13.194 ( 1.288 4.188 0.000) 4.382 14.042 ( -3.213 -1.195 0.000) 3.428 14.075 ( -0.010 0.059 0.000) 0.060 14.737 ( 4.557 4.319 -0.000) 6.279 ======================= Grid point 90 (63/105) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( 0.000 0.000 -21.646) 21.646 0.465 ( 0.000 0.000 -21.646) 21.646 0.971 ( 0.000 0.000 -43.830) 43.830 1.986 ( 0.000 0.000 -5.304) 5.304 2.203 ( -0.000 -0.000 8.689) 8.689 2.203 ( -0.000 -0.000 8.689) 8.689 3.007 ( 0.000 0.000 -7.457) 7.457 3.007 ( 0.000 0.000 -7.457) 7.457 3.294 ( -0.000 -0.000 9.360) 9.360 3.907 ( 0.000 0.000 -14.639) 14.639 3.950 ( -0.000 -0.000 10.294) 10.294 3.950 ( -0.000 -0.000 10.294) 10.294 4.740 ( -0.000 -0.000 4.218) 4.218 5.047 ( -0.000 -0.000 4.490) 4.490 5.145 ( -0.000 -0.000 11.444) 11.444 5.145 ( -0.000 -0.000 11.444) 11.444 5.596 ( -0.000 -0.000 1.047) 1.047 6.000 ( 0.000 0.000 -10.755) 10.755 6.000 ( 0.000 0.000 -10.755) 10.755 6.283 ( 0.000 0.000 -6.744) 6.744 6.433 ( -0.000 -0.000 6.487) 6.487 7.144 ( -0.000 -0.000 0.121) 0.121 7.144 ( -0.000 -0.000 0.121) 0.121 7.988 ( 0.000 0.000 -2.160) 2.160 7.988 ( 0.000 0.000 -2.160) 2.160 8.159 ( -0.000 -0.000 7.325) 7.325 9.619 ( 0.000 0.000 -1.809) 1.809 10.072 ( -0.000 -0.000 1.841) 1.841 12.519 ( 0.000 0.000 -5.519) 5.519 12.635 ( 0.000 0.000 -0.013) 0.013 12.635 ( 0.000 0.000 -0.013) 0.013 13.231 ( 0.000 0.000 -0.252) 0.252 13.231 ( 0.000 0.000 -0.252) 0.252 13.685 ( -0.000 -0.000 4.273) 4.273 13.791 ( 0.000 0.000 -1.765) 1.765 14.096 ( 0.000 0.000 -0.161) 0.161 ======================= Grid point 93 (64/105) ======================= q-point: (-0.12 -0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 0.958 15.468 -8.170) 17.520 1.850 ( 7.359 8.609 -3.463) 11.843 2.185 ( -2.420 -3.664 6.642) 7.963 2.394 ( 2.004 5.152 4.191) 6.937 2.591 ( -0.510 4.731 -1.111) 4.887 2.704 ( 2.244 5.948 -2.961) 7.013 2.896 ( -4.777 -14.736 5.644) 16.487 3.295 ( 0.981 -3.919 1.573) 4.335 3.447 ( -5.967 -5.716 -9.796) 12.816 3.502 ( -4.687 -1.149 4.558) 6.638 3.640 ( 3.330 -3.793 -2.353) 5.569 3.886 ( 0.925 -11.365 3.168) 11.834 4.043 ( -10.346 -3.735 0.078) 11.000 4.325 ( 1.661 2.570 3.105) 4.359 4.471 ( -8.822 -3.218 -5.416) 10.841 5.516 ( -6.375 -5.029 10.206) 13.042 5.629 ( 16.193 10.700 -3.666) 19.752 6.126 ( 2.789 3.996 -3.795) 6.176 6.356 ( 3.472 7.430 -1.209) 8.290 6.586 ( 1.504 4.036 0.737) 4.369 6.964 ( 13.171 1.004 -0.912) 13.240 7.501 ( 0.990 11.026 5.169) 12.218 7.715 ( -3.171 -1.965 0.617) 3.781 7.958 ( 4.023 -2.745 -0.119) 4.871 8.073 ( 0.118 4.335 -0.170) 4.340 8.111 ( -1.622 0.966 0.838) 2.065 8.463 ( -3.646 -6.667 -7.749) 10.853 8.910 ( -10.165 -9.569 0.602) 13.973 12.026 ( -1.677 1.623 5.784) 6.237 12.327 ( -1.359 -0.964 -5.102) 5.367 12.718 ( -1.358 -0.295 0.384) 1.441 12.850 ( 5.584 -6.074 -1.549) 8.395 13.365 ( -1.428 7.358 -1.676) 7.680 14.049 ( 0.423 -2.470 -1.287) 2.818 14.104 ( 0.786 1.667 -0.004) 1.843 14.400 ( -6.347 -6.934 4.856) 10.580 ======================= Grid point 94 (65/105) ======================= q-point: (-0.12 -0.12 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( 3.367 5.391 -4.092) 7.560 2.021 ( -3.157 -2.888 4.078) 5.910 2.094 ( 2.188 3.391 3.013) 5.036 2.308 ( -6.643 -5.655 7.138) 11.272 2.538 ( 1.001 -5.750 0.139) 5.838 2.616 ( -6.356 2.397 -3.928) 7.847 2.986 ( 3.163 10.577 -3.494) 11.580 3.181 ( 1.904 -7.731 -2.104) 8.235 3.357 ( 0.818 5.953 -3.938) 7.185 3.413 ( -7.051 2.469 -2.420) 7.853 3.489 ( -2.049 -5.731 -1.883) 6.372 3.622 ( 0.739 -14.621 -2.033) 14.780 4.075 ( 5.456 2.790 -0.003) 6.128 4.235 ( -5.005 -2.529 0.077) 5.608 4.613 ( 8.068 10.542 5.830) 14.499 5.070 ( -12.626 -11.871 7.850) 19.025 6.139 ( 8.800 6.844 -0.821) 11.178 6.251 ( 0.622 1.893 1.736) 2.643 6.552 ( 1.900 5.600 -4.048) 7.166 6.637 ( 0.707 -1.234 -1.908) 2.379 7.225 ( 10.397 1.792 0.535) 10.564 7.473 ( -9.224 -2.072 1.227) 9.533 7.863 ( 6.435 7.961 2.711) 10.590 8.021 ( 3.408 1.421 -1.842) 4.126 8.075 ( -5.104 1.227 -2.010) 5.621 8.128 ( -1.141 0.399 -0.788) 1.443 8.334 ( 5.319 -5.617 -0.313) 7.742 8.516 ( -10.581 -6.411 0.922) 12.407 12.062 ( -0.618 4.830 2.057) 5.285 12.196 ( -1.063 -7.130 -1.891) 7.453 12.765 ( 0.374 3.168 0.414) 3.217 12.822 ( 1.755 -3.863 -0.506) 4.273 13.579 ( 2.809 12.149 -1.025) 12.511 13.909 ( -3.418 -10.677 -0.426) 11.219 14.135 ( -0.066 1.099 0.306) 1.142 14.179 ( -2.448 -2.647 1.319) 3.839 ======================= Grid point 99 (66/105) ======================= q-point: (-0.36 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( -4.474 -1.531 -13.992) 14.769 1.361 ( 0.552 -13.989 -10.920) 17.755 2.038 ( 1.586 -5.629 6.127) 8.470 2.292 ( -2.297 -9.233 3.913) 10.287 2.377 ( -7.746 -14.404 3.330) 16.690 2.560 ( 10.892 -15.664 -5.801) 19.941 2.837 ( 1.427 1.033 -6.742) 6.968 3.235 ( -6.858 -1.163 5.040) 8.590 3.519 ( 7.364 -7.445 -5.241) 11.711 3.593 ( 6.996 5.898 1.763) 9.319 3.900 ( -8.726 -8.420 6.730) 13.869 4.172 ( -0.191 0.585 -9.226) 9.246 4.375 ( 0.619 11.830 4.627) 12.717 4.520 ( -6.290 5.711 6.105) 10.462 4.898 ( -1.189 1.421 6.504) 6.763 5.296 ( 0.710 0.602 -7.749) 7.805 5.327 ( 7.142 -8.444 12.661) 16.811 5.984 ( 3.556 9.002 -3.883) 10.428 6.151 ( -3.774 3.854 -1.512) 5.603 6.268 ( -2.380 2.271 2.465) 4.111 6.653 ( 3.813 -6.749 -9.835) 12.523 7.124 ( -3.422 0.550 1.029) 3.615 7.578 ( 0.752 -10.508 7.747) 13.076 7.878 ( 1.409 2.303 4.605) 5.338 8.008 ( -1.785 0.101 0.496) 1.855 8.121 ( 0.598 -2.531 -1.327) 2.920 9.341 ( -0.799 18.761 -7.256) 20.131 9.557 ( 0.578 8.536 -5.337) 10.084 12.060 ( 6.425 6.235 -1.037) 9.012 12.300 ( -15.256 7.628 -2.867) 17.296 12.940 ( 9.686 -1.412 -3.829) 10.511 13.035 ( 1.931 5.075 -2.631) 6.034 13.300 ( -1.834 -2.670 -0.957) 3.378 13.968 ( -0.279 -3.796 -1.402) 4.056 14.096 ( 0.204 -1.031 0.053) 1.052 14.302 ( -1.148 -11.791 15.080) 19.177 ======================= Grid point 100 (67/105) ======================= q-point: (-0.36 -0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( 11.347 -3.105 -17.697) 21.250 1.184 ( 7.407 -13.159 -13.497) 20.254 1.920 ( 4.279 -5.208 -11.744) 13.541 2.046 ( 4.974 -1.666 9.136) 10.534 2.215 ( 3.587 -2.848 2.403) 5.172 2.460 ( 12.655 -17.843 -6.153) 22.724 2.886 ( -7.737 8.168 1.403) 11.337 3.176 ( 3.694 3.705 -4.394) 6.832 3.422 ( 3.310 -13.148 6.345) 14.969 3.607 ( -6.566 2.278 2.561) 7.407 3.867 ( 8.781 -2.099 4.735) 10.194 4.181 ( -0.865 0.733 -10.443) 10.505 4.484 ( -8.338 10.601 6.991) 15.192 4.656 ( 2.645 -0.748 6.030) 6.627 4.911 ( 1.628 3.274 9.374) 10.062 5.134 ( 0.467 -8.590 17.611) 19.599 5.361 ( -6.469 5.524 -10.194) 13.277 6.107 ( -6.986 2.350 -3.038) 7.972 6.188 ( 2.601 2.063 -1.634) 3.700 6.323 ( 2.602 -0.071 -1.029) 2.799 6.568 ( 1.379 -5.194 -10.658) 11.937 7.164 ( 2.897 0.357 0.676) 2.996 7.403 ( 8.024 -9.204 6.676) 13.916 7.911 ( -1.409 -0.225 9.395) 9.502 8.028 ( 1.306 2.557 -3.481) 4.512 8.072 ( -0.474 -1.973 -0.399) 2.068 9.569 ( -4.445 5.968 -2.410) 7.822 9.646 ( -15.186 13.738 -8.052) 22.004 12.122 ( -12.397 6.943 -3.084) 14.540 12.505 ( 8.675 15.975 -2.772) 18.389 12.835 ( -8.363 -12.522 -6.063) 16.232 13.129 ( -5.842 2.752 -1.864) 6.722 13.263 ( 3.194 0.192 -0.927) 3.331 13.921 ( 3.340 -2.771 -1.804) 4.700 14.052 ( 5.965 -5.414 8.053) 11.390 14.142 ( 7.039 -6.495 9.061) 13.185 ======================= Grid point 104 (68/105) ======================= q-point: ( 0.64 -0.14 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( 2.551 4.421 -7.287) 8.897 2.056 ( -7.551 -2.104 4.064) 8.830 2.084 ( -0.646 1.002 9.113) 9.191 2.233 ( 3.621 -3.797 -7.484) 9.140 2.496 ( 1.445 -5.250 -4.494) 7.060 2.796 ( -3.010 10.296 -4.397) 11.593 2.844 ( -1.543 -6.623 3.095) 7.471 3.183 ( 0.013 -0.063 -0.207) 0.217 3.333 ( -0.576 -3.189 -7.980) 8.613 3.562 ( -1.048 -4.424 -3.034) 5.465 3.693 ( 2.960 -6.412 3.771) 8.006 3.767 ( 6.114 -4.694 12.958) 15.078 4.033 ( 1.033 1.995 4.699) 5.208 4.308 ( -0.590 -1.119 -0.643) 1.419 4.542 ( 2.963 -5.004 -0.019) 5.815 5.087 ( 1.402 -9.163 -7.440) 11.886 5.974 ( -7.268 11.911 3.038) 14.280 6.242 ( 1.440 1.242 2.774) 3.363 6.434 ( -3.937 11.226 -4.590) 12.751 6.585 ( 1.414 5.627 -0.184) 5.805 7.065 ( -3.106 8.489 4.700) 10.188 7.575 ( 2.262 -4.816 -3.634) 6.443 7.632 ( -5.958 8.492 -2.786) 10.741 7.902 ( 1.784 6.512 0.388) 6.763 8.071 ( -1.190 1.364 -3.525) 3.962 8.207 ( -1.327 -1.548 2.422) 3.166 8.503 ( 3.812 -8.924 5.680) 11.244 8.727 ( 4.899 -12.895 -1.689) 13.897 11.925 ( -0.728 4.067 -3.558) 5.453 12.406 ( 2.056 -9.876 3.779) 10.773 12.710 ( 0.499 2.354 -0.516) 2.461 12.839 ( 0.091 2.085 3.520) 4.092 13.465 ( -2.327 5.087 -3.916) 6.828 14.050 ( 0.890 -3.878 3.323) 5.184 14.146 ( -2.148 -0.993 0.670) 2.460 14.193 ( 3.650 -4.991 -3.506) 7.108 ======================= Grid point 105 (69/105) ======================= q-point: ( 0.64 -0.14 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.838 ( -7.989 2.922 5.321) 10.033 2.019 ( -1.464 3.820 2.706) 4.905 2.158 ( 2.644 3.225 6.066) 7.361 2.227 ( 4.707 -5.839 -6.765) 10.100 2.534 ( 6.006 -2.796 -4.919) 8.251 2.801 ( -2.909 1.157 3.601) 4.771 2.843 ( 0.438 2.731 3.047) 4.115 3.161 ( 2.347 -0.297 -7.237) 7.614 3.387 ( 3.343 0.127 3.519) 4.856 3.570 ( 2.440 0.471 1.379) 2.842 3.645 ( 5.654 -1.731 -9.647) 11.314 3.751 ( 5.401 -5.431 -2.536) 8.068 4.037 ( -1.849 -1.040 2.180) 3.042 4.388 ( -7.604 -1.550 7.010) 10.458 4.437 ( 10.795 1.147 3.307) 11.348 5.117 ( 11.126 -3.281 -7.240) 13.673 6.007 ( -9.683 5.989 2.099) 11.577 6.213 ( -3.220 -0.646 2.302) 4.010 6.456 ( -9.423 3.876 1.155) 10.254 6.554 ( -7.965 -0.546 -1.860) 8.197 7.109 ( -5.577 0.095 -3.372) 6.518 7.452 ( -6.269 6.038 0.508) 8.718 7.714 ( 1.093 0.390 0.694) 1.352 7.951 ( -7.151 -5.764 1.135) 9.255 8.082 ( -1.990 1.467 0.958) 2.652 8.146 ( 2.527 4.698 -1.488) 5.538 8.504 ( 8.185 -3.481 0.835) 8.934 8.731 ( 13.100 -5.160 0.681) 14.096 11.933 ( -3.607 0.183 -0.641) 3.668 12.369 ( 5.787 0.605 -0.892) 5.887 12.692 ( -2.252 0.222 -0.491) 2.315 12.881 ( 1.275 -2.707 -0.833) 3.106 13.478 ( -4.435 1.555 6.724) 8.204 14.054 ( 4.431 -1.245 -3.785) 5.959 14.127 ( 1.024 2.255 1.735) 3.024 14.198 ( 3.862 -2.805 -2.708) 5.488 ======================= Grid point 108 (70/105) ======================= q-point: (-0.60 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 11.184 5.349 -7.310) 14.392 1.663 ( 0.942 -6.397 0.165) 6.468 2.228 ( 0.127 12.212 -1.090) 12.261 2.443 ( 3.433 -7.392 7.012) 10.752 2.568 ( -0.795 -13.100 2.335) 13.331 2.917 ( 5.294 -6.601 6.996) 10.979 3.045 ( 1.072 -9.274 1.381) 9.437 3.279 ( -12.023 1.602 -3.750) 12.696 3.719 ( -7.117 8.491 2.607) 11.382 3.821 ( -1.774 -6.227 -4.265) 7.754 3.918 ( 2.636 9.335 -0.152) 9.701 3.988 ( -2.648 7.112 1.246) 7.691 4.218 ( 7.729 -4.227 0.880) 8.853 4.450 ( 0.656 -4.327 -18.556) 19.065 4.898 ( -6.817 -4.509 3.535) 8.906 5.221 ( -1.641 7.120 9.839) 12.256 5.612 ( 8.533 -6.192 2.884) 10.930 5.674 ( 2.718 2.943 -1.816) 4.398 5.992 ( -1.378 -0.370 -2.173) 2.599 6.107 ( 0.586 1.329 0.737) 1.629 6.945 ( -5.132 3.741 0.001) 6.351 7.152 ( 1.772 -2.757 -6.486) 7.267 7.538 ( 1.938 -0.294 7.380) 7.636 7.915 ( 1.382 -4.729 0.844) 4.999 8.032 ( 0.455 -1.814 -0.257) 1.888 8.224 ( -1.817 0.881 -1.234) 2.367 8.846 ( -0.637 8.766 -0.431) 8.800 9.317 ( 0.294 4.872 -1.357) 5.066 11.915 ( 6.275 -0.408 1.427) 6.448 12.186 ( -10.228 1.345 -1.160) 10.381 12.776 ( 1.790 3.096 -0.273) 3.587 13.077 ( -3.465 1.908 -1.544) 4.246 13.381 ( 7.044 0.111 0.788) 7.089 14.064 ( -0.835 -0.865 0.615) 1.350 14.121 ( 0.720 0.807 -0.369) 1.143 14.487 ( -1.946 -7.579 0.745) 7.860 ======================= Grid point 110 (71/105) ======================= q-point: (-0.60 -0.15 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 12.438 -2.081 -11.246) 16.897 1.728 ( 11.768 -3.001 -2.128) 12.330 2.260 ( -0.259 -12.266 5.447) 13.424 2.301 ( 0.197 -6.989 -3.784) 7.950 2.333 ( -3.225 -2.531 -2.622) 4.867 2.735 ( -7.491 -11.051 0.331) 13.355 2.932 ( 2.844 1.380 15.023) 15.352 3.120 ( -7.760 -3.920 11.859) 14.705 3.647 ( -3.243 0.585 -2.057) 3.885 3.780 ( -9.179 6.820 -5.281) 12.596 3.875 ( -3.744 -0.282 -9.034) 9.783 4.009 ( -5.034 6.197 -0.104) 7.985 4.277 ( 2.624 -8.324 -12.334) 15.110 4.413 ( 4.716 8.447 -0.391) 9.682 4.790 ( -1.294 -0.474 5.392) 5.566 5.177 ( -2.946 -10.054 16.056) 19.172 5.585 ( 4.059 -2.938 -6.359) 8.096 5.933 ( 0.390 2.205 2.273) 3.190 6.123 ( 11.846 2.303 -2.585) 12.341 6.219 ( 5.915 5.093 -0.165) 7.807 6.973 ( -1.503 4.458 2.439) 5.299 7.085 ( 4.078 -6.693 -9.240) 12.116 7.609 ( 4.035 -2.529 7.011) 8.475 7.816 ( 0.765 -5.709 4.921) 7.576 8.016 ( 0.392 0.463 -2.485) 2.558 8.183 ( -1.795 -1.388 -1.059) 2.504 9.037 ( -4.395 14.818 -2.281) 15.623 9.376 ( -8.577 8.301 -2.289) 12.154 11.988 ( -8.535 1.647 -0.354) 8.700 12.120 ( 8.861 2.866 1.022) 9.369 12.927 ( 0.365 6.203 -1.413) 6.372 12.997 ( -6.339 2.939 0.623) 7.015 13.534 ( 6.926 -1.210 -6.940) 9.879 14.023 ( -1.112 -1.932 1.914) 2.938 14.139 ( 0.253 -1.798 -0.576) 1.904 14.218 ( -3.506 -8.414 6.730) 11.331 ======================= Grid point 111 (72/105) ======================= q-point: (-0.60 -0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( 4.081 -6.018 -3.254) 7.966 1.721 ( 2.535 -9.797 -3.547) 10.724 2.059 ( 3.852 -6.869 1.712) 8.059 2.176 ( 8.369 -9.745 4.171) 13.505 2.382 ( 5.543 6.159 -8.295) 11.725 2.460 ( -3.256 -4.205 5.095) 7.365 2.845 ( -6.499 -0.683 8.903) 11.044 3.135 ( 8.589 7.278 10.086) 15.115 3.563 ( -10.146 0.370 -13.909) 17.221 3.647 ( -1.505 0.122 -4.406) 4.658 3.980 ( -4.096 7.524 -4.526) 9.689 4.141 ( 6.046 4.491 0.633) 7.558 4.261 ( 0.952 1.371 -9.562) 9.707 4.606 ( -6.589 3.719 7.473) 10.634 4.747 ( 5.624 -0.691 5.085) 7.613 4.917 ( -0.245 -7.248 12.702) 14.627 5.541 ( 2.060 -5.502 -9.589) 11.246 5.894 ( -2.354 -3.102 6.115) 7.250 6.298 ( 3.830 -2.387 -1.211) 4.673 6.406 ( 2.772 -0.823 0.381) 2.917 6.931 ( 1.500 -4.423 -9.755) 10.816 7.203 ( 5.929 2.937 1.566) 6.800 7.552 ( 2.262 -6.277 2.423) 7.099 7.727 ( 0.782 -4.680 9.848) 10.932 8.094 ( 0.162 0.744 -2.030) 2.168 8.110 ( 1.383 -0.000 -1.748) 2.229 9.234 ( -9.911 14.813 -4.542) 18.393 9.299 ( -11.978 7.718 -0.694) 14.266 11.866 ( -5.714 1.600 1.566) 6.137 12.449 ( 8.719 10.021 -0.720) 13.303 12.848 ( -7.050 0.059 -0.290) 7.056 13.078 ( -2.414 2.787 -4.173) 5.569 13.405 ( -5.952 -9.506 -4.008) 11.911 14.028 ( 6.181 1.150 3.742) 7.316 14.083 ( 1.754 -1.145 0.675) 2.201 14.165 ( 2.330 -2.051 4.029) 5.086 ======================= Grid point 112 (73/105) ======================= q-point: (-0.60 -0.15 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( -6.627 -9.762 -0.878) 11.832 1.640 ( 3.023 -6.659 4.372) 8.520 2.147 ( 11.586 -0.140 -5.568) 12.855 2.341 ( 10.103 1.523 5.617) 11.659 2.399 ( -0.310 -0.462 6.475) 6.499 2.662 ( 2.441 9.117 8.935) 12.997 2.854 ( 6.881 -0.177 -4.664) 8.314 3.462 ( 1.549 7.534 -0.272) 7.697 3.525 ( 4.114 -3.897 -11.824) 13.112 3.684 ( 7.367 10.146 -4.195) 13.222 3.998 ( -9.464 8.871 0.011) 12.972 4.125 ( -6.023 -5.624 2.778) 8.696 4.276 ( -2.501 -1.674 -8.554) 9.068 4.444 ( -4.633 -1.671 4.900) 6.948 4.865 ( 8.280 -3.597 2.461) 9.357 5.076 ( 11.377 6.681 10.648) 16.955 5.504 ( 0.875 -1.179 -8.461) 8.587 5.736 ( -6.986 -1.570 3.358) 7.908 6.187 ( -3.134 -7.472 1.581) 8.256 6.258 ( -3.747 -8.596 1.925) 9.572 6.950 ( 3.569 0.065 -10.982) 11.547 7.239 ( 0.646 -6.843 0.346) 6.883 7.515 ( 0.084 -0.109 7.781) 7.782 7.751 ( 5.805 1.446 4.947) 7.763 8.036 ( -1.391 -0.618 -1.132) 1.897 8.214 ( 3.399 0.143 -1.703) 3.805 9.067 ( -14.603 3.070 -2.319) 15.101 9.361 ( -8.157 9.360 -2.284) 12.624 11.832 ( -2.693 3.737 2.077) 5.053 12.544 ( -5.147 -14.233 -1.709) 15.232 12.787 ( -1.316 4.805 -0.341) 4.994 12.998 ( -1.700 7.537 -7.583) 10.826 13.305 ( -0.198 1.071 4.709) 4.834 14.075 ( 1.518 -2.261 -0.611) 2.791 14.111 ( 0.413 0.209 -0.192) 0.501 14.312 ( 9.169 1.761 4.303) 10.281 ======================= Grid point 119 (74/105) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 25.435 8.866 -0.000) 26.936 1.377 ( 0.673 22.144 0.000) 22.154 2.240 ( 1.517 -15.547 -0.000) 15.620 2.377 ( 2.222 6.431 0.000) 6.804 2.548 ( -13.107 27.887 0.000) 30.813 2.936 ( 5.412 -1.340 -0.000) 5.576 3.076 ( 3.659 19.128 0.000) 19.474 3.265 ( -2.868 -3.113 -0.000) 4.233 3.463 ( -3.948 0.392 0.000) 3.967 3.858 ( 2.413 0.081 -0.000) 2.414 3.926 ( -4.634 -8.661 -0.000) 9.823 3.946 ( -2.281 -18.487 -0.000) 18.628 4.213 ( -3.591 18.538 0.000) 18.883 4.625 ( -5.199 2.994 0.000) 6.000 4.814 ( 5.944 -13.693 -0.000) 14.927 4.968 ( 9.319 4.799 -0.000) 10.482 5.658 ( -12.216 -4.622 0.000) 13.062 5.940 ( -0.905 1.398 0.000) 1.666 6.148 ( 7.832 1.855 -0.000) 8.049 6.160 ( 5.225 -10.548 -0.000) 11.771 6.647 ( -8.271 9.608 0.000) 12.678 7.173 ( 2.641 1.967 -0.000) 3.293 7.679 ( 1.516 -7.437 -0.000) 7.590 8.078 ( -0.811 3.266 0.000) 3.365 8.124 ( 2.472 -2.722 -0.000) 3.677 8.132 ( -1.065 -3.065 -0.000) 3.245 8.607 ( -0.049 2.427 0.000) 2.427 9.349 ( 0.274 -4.916 -0.000) 4.923 12.063 ( 8.124 -6.543 -0.000) 10.431 12.097 ( -3.321 3.769 0.000) 5.023 12.842 ( -2.137 -6.123 -0.000) 6.485 12.938 ( -8.293 4.725 0.000) 9.544 13.315 ( 5.906 1.925 -0.000) 6.212 14.027 ( -0.128 3.847 0.000) 3.849 14.074 ( -0.195 -0.367 -0.000) 0.415 14.777 ( -0.534 -4.800 -0.000) 4.830 ======================= Grid point 120 (75/105) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 28.305 4.880 -0.000) 28.723 1.860 ( 2.730 18.806 0.000) 19.003 2.013 ( 6.410 -12.175 -0.000) 13.760 2.462 ( -7.275 7.036 0.000) 10.121 2.631 ( -8.019 -0.601 0.000) 8.041 2.882 ( -3.268 -8.877 -0.000) 9.459 3.149 ( -11.911 7.283 0.000) 13.961 3.161 ( 3.268 -4.873 -0.000) 5.867 3.521 ( -5.816 -4.605 0.000) 7.419 3.625 ( -2.564 8.523 0.000) 8.900 3.638 ( -6.513 -5.289 0.000) 8.390 3.938 ( -1.216 -0.397 0.000) 1.279 4.468 ( -7.944 -3.111 0.000) 8.531 4.541 ( -11.641 5.365 0.000) 12.818 4.817 ( -11.279 -5.607 0.000) 12.596 4.944 ( 21.815 13.658 -0.000) 25.738 5.761 ( 12.773 6.997 -0.000) 14.564 5.766 ( -3.324 -12.227 -0.000) 12.671 6.212 ( 9.453 -2.626 -0.000) 9.811 6.295 ( 9.016 -4.912 -0.000) 10.268 6.682 ( -3.425 7.545 0.000) 8.286 7.387 ( 9.643 5.172 -0.000) 10.942 7.564 ( 3.072 -8.755 -0.000) 9.279 8.012 ( -3.607 -3.773 -0.000) 5.219 8.097 ( 1.020 -2.901 -0.000) 3.075 8.135 ( -0.757 3.702 0.000) 3.779 8.634 ( -4.846 5.631 0.000) 7.429 9.216 ( -6.890 -1.294 0.000) 7.010 12.054 ( -3.127 -1.845 0.000) 3.631 12.140 ( 10.100 -5.057 -0.000) 11.295 12.759 ( 0.222 0.886 0.000) 0.913 12.833 ( -10.274 4.666 0.000) 11.284 13.486 ( 4.674 4.174 -0.000) 6.266 14.050 ( -1.389 -0.720 0.000) 1.564 14.103 ( 0.953 2.550 0.000) 2.722 14.578 ( -5.908 -8.185 -0.000) 10.094 ======================= Grid point 121 (76/105) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.980 ( 10.354 -6.964 -0.000) 12.478 2.078 ( 2.297 -7.304 -0.000) 7.657 2.206 ( -0.657 7.806 0.000) 7.834 2.347 ( -9.229 3.264 0.000) 9.789 2.520 ( 11.079 -1.533 -0.000) 11.185 2.593 ( -3.703 -7.318 -0.000) 8.201 2.939 ( -3.454 -10.241 -0.000) 10.808 3.020 ( -3.875 -10.835 -0.000) 11.507 3.401 ( -12.224 8.146 0.000) 14.690 3.469 ( -5.334 0.554 0.000) 5.363 3.798 ( -2.915 12.026 0.000) 12.374 3.814 ( -4.920 3.015 0.000) 5.770 4.315 ( -5.943 7.137 0.000) 9.287 4.398 ( -7.194 -0.611 0.000) 7.220 4.688 ( -2.489 5.061 0.000) 5.640 5.257 ( -1.357 -17.569 -0.000) 17.621 5.736 ( 12.697 8.004 -0.000) 15.009 6.094 ( 10.246 -2.863 -0.000) 10.638 6.330 ( 6.904 -0.575 -0.000) 6.928 6.357 ( 7.139 -2.648 -0.000) 7.615 6.852 ( 5.515 6.290 0.000) 8.365 7.444 ( 4.246 -10.209 -0.000) 11.057 7.688 ( 10.193 1.080 -0.000) 10.250 7.843 ( -4.955 -3.749 0.000) 6.214 8.077 ( 2.292 -0.831 -0.000) 2.438 8.158 ( -1.817 -0.001 0.000) 1.817 8.668 ( -7.647 11.013 0.000) 13.407 9.038 ( -12.522 4.026 0.000) 13.153 11.921 ( -2.074 -4.877 -0.000) 5.299 12.262 ( 7.628 -0.373 -0.000) 7.638 12.739 ( -6.924 3.704 0.000) 7.852 12.859 ( 1.386 5.701 0.000) 5.867 13.698 ( 5.127 7.486 0.000) 9.074 13.944 ( -6.794 -4.950 0.000) 8.406 14.161 ( 0.562 1.268 0.000) 1.387 14.253 ( -5.153 -8.549 -0.000) 9.982 ======================= Grid point 122 (77/105) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( -3.442 -15.943 -0.000) 16.311 1.874 ( 0.021 -5.033 -0.000) 5.033 2.239 ( -5.964 2.531 0.000) 6.479 2.335 ( 10.240 1.824 -0.000) 10.401 2.520 ( -1.517 -0.618 0.000) 1.638 2.560 ( 4.646 -14.973 -0.000) 15.677 2.848 ( 5.302 3.529 -0.000) 6.369 2.908 ( 3.503 1.869 -0.000) 3.971 3.313 ( -6.866 9.580 0.000) 11.786 3.390 ( -10.247 6.806 0.000) 12.302 3.880 ( -5.039 5.941 0.000) 7.790 4.025 ( 0.133 11.106 0.000) 11.107 4.259 ( -4.420 0.145 0.000) 4.422 4.458 ( -5.108 14.566 0.000) 15.435 4.798 ( -5.942 -15.102 -0.000) 16.229 4.827 ( 7.139 4.538 -0.000) 8.459 5.960 ( 9.819 -7.822 -0.000) 12.554 6.035 ( 4.475 -14.713 -0.000) 15.378 6.425 ( 0.202 -2.297 -0.000) 2.306 6.481 ( 4.133 0.020 -0.000) 4.133 7.121 ( 8.434 5.117 -0.000) 9.865 7.327 ( 4.214 -9.406 -0.000) 10.306 7.661 ( -4.575 -5.361 -0.000) 7.047 7.768 ( 5.464 -5.644 -0.000) 7.856 8.068 ( -3.882 -1.364 0.000) 4.115 8.195 ( 5.353 2.081 -0.000) 5.743 8.793 ( -7.439 16.166 0.000) 17.796 8.880 ( -13.392 6.243 0.000) 14.776 11.806 ( 0.013 -3.800 -0.000) 3.800 12.456 ( 4.921 6.725 0.000) 8.333 12.704 ( -2.603 2.188 0.000) 3.400 13.002 ( -0.024 6.516 0.000) 6.516 13.502 ( -12.012 -15.059 -0.000) 19.263 14.006 ( 6.978 9.948 0.000) 12.151 14.127 ( 0.018 -1.536 -0.000) 1.536 14.169 ( -0.624 -0.473 0.000) 0.783 ======================= Grid point 124 (78/105) ======================= q-point: ( 0.17 -0.17 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( -8.178 -17.635 -0.000) 19.439 1.869 ( 7.803 -6.854 -0.000) 10.386 2.159 ( -7.973 0.555 0.000) 7.992 2.396 ( 4.349 -5.689 -0.000) 7.161 2.509 ( 5.597 1.662 -0.000) 5.839 2.736 ( 11.612 6.197 -0.000) 13.162 2.873 ( 0.664 -0.266 -0.000) 0.715 3.320 ( -5.835 16.282 0.000) 17.296 3.376 ( 5.788 18.128 0.000) 19.030 3.571 ( 4.196 11.485 0.000) 12.228 3.746 ( -8.250 -2.969 0.000) 8.768 4.115 ( -0.879 -3.977 -0.000) 4.073 4.146 ( -9.343 -0.026 0.000) 9.343 4.504 ( -3.383 2.395 0.000) 4.144 4.701 ( -5.424 15.513 0.000) 16.433 5.189 ( 16.789 3.579 -0.000) 17.166 5.696 ( -5.140 -17.049 -0.000) 17.807 5.925 ( 7.712 -11.988 -0.000) 14.254 6.261 ( -3.786 -7.522 -0.000) 8.421 6.397 ( -0.953 -9.851 -0.000) 9.897 7.239 ( 3.221 -6.808 -0.000) 7.532 7.360 ( 7.521 1.750 -0.000) 7.722 7.394 ( -7.694 -8.356 -0.000) 11.358 7.823 ( 6.641 -0.318 -0.000) 6.648 8.008 ( -1.691 1.206 0.000) 2.077 8.284 ( 0.456 0.099 -0.000) 0.466 8.747 ( -10.559 4.948 0.000) 11.661 8.998 ( -3.707 14.261 0.000) 14.735 11.776 ( 2.432 -1.435 -0.000) 2.824 12.661 ( -2.088 -3.238 -0.000) 3.853 12.682 ( -2.688 6.627 0.000) 7.151 13.052 ( -1.197 -6.999 -0.000) 7.101 13.110 ( -1.563 5.043 0.000) 5.280 14.116 ( -0.142 -0.218 -0.000) 0.260 14.122 ( -1.361 -1.419 -0.000) 1.966 14.352 ( 7.569 8.257 0.000) 11.201 ======================= Grid point 125 (79/105) ======================= q-point: ( 0.17 -0.17 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( -9.659 -4.554 0.000) 10.679 1.818 ( -14.878 -2.509 0.000) 15.088 1.977 ( 8.801 -4.040 -0.000) 9.684 2.390 ( 1.593 -1.330 -0.000) 2.075 2.736 ( 3.355 8.629 0.000) 9.258 2.993 ( -4.452 6.834 0.000) 8.156 3.069 ( 13.930 0.943 -0.000) 13.962 3.314 ( -17.139 7.968 0.000) 18.900 3.535 ( 2.001 -3.383 -0.000) 3.931 3.798 ( -1.242 6.315 0.000) 6.436 3.829 ( -5.272 -2.078 0.000) 5.666 3.976 ( 2.945 -8.559 -0.000) 9.051 4.190 ( 13.154 17.668 0.000) 22.027 4.598 ( -1.063 8.605 0.000) 8.670 4.881 ( -7.233 12.751 0.000) 14.659 4.944 ( -14.023 -21.937 -0.000) 26.036 5.762 ( 15.351 6.508 -0.000) 16.673 5.807 ( 5.892 -12.410 -0.000) 13.737 6.052 ( -2.066 -6.211 -0.000) 6.545 6.168 ( -0.771 -7.707 -0.000) 7.745 7.023 ( -7.812 -10.580 -0.000) 13.151 7.191 ( -0.971 -1.290 -0.000) 1.615 7.518 ( 7.073 0.005 -0.000) 7.073 7.982 ( 5.754 2.093 -0.000) 6.122 8.035 ( 0.776 2.246 0.000) 2.376 8.226 ( -4.097 -1.290 0.000) 4.295 8.657 ( -6.212 3.076 0.000) 6.932 9.202 ( 1.473 7.499 0.000) 7.642 11.852 ( 4.572 2.027 -0.000) 5.001 12.338 ( -7.327 -8.999 -0.000) 11.605 12.767 ( 3.431 0.024 -0.000) 3.431 13.112 ( -3.322 -0.638 0.000) 3.383 13.165 ( 1.613 8.251 0.000) 8.407 14.079 ( -0.285 -0.748 -0.000) 0.800 14.093 ( -1.778 -0.366 0.000) 1.815 14.626 ( 6.334 4.241 -0.000) 7.623 ======================= Grid point 140 (80/105) ======================= q-point: (-0.31 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( -2.633 -3.279 -18.642) 19.110 1.083 ( 1.832 -12.440 -17.173) 21.284 1.877 ( 0.575 -6.901 -10.665) 12.716 2.105 ( 1.460 -9.862 9.348) 13.667 2.135 ( -7.461 -7.150 -4.558) 11.294 2.248 ( 6.056 -12.335 -7.672) 15.737 2.998 ( -0.579 10.386 2.259) 10.645 3.188 ( -4.911 -2.554 -0.221) 5.540 3.295 ( 5.640 -12.458 -2.332) 13.872 3.687 ( 5.672 3.154 6.256) 9.014 3.772 ( -5.960 -4.150 6.669) 9.860 4.188 ( 0.056 0.599 -10.953) 10.969 4.591 ( -2.564 3.744 6.446) 7.883 4.644 ( 1.601 11.099 8.214) 13.900 4.892 ( -2.367 -1.764 12.232) 12.583 5.095 ( 3.062 -10.938 16.956) 20.408 5.447 ( 0.206 10.074 -8.303) 13.057 6.140 ( 1.624 6.274 -3.310) 7.277 6.216 ( -1.479 2.214 -7.124) 7.605 6.287 ( -0.997 -0.538 3.068) 3.270 6.537 ( 1.359 -4.210 -11.980) 12.771 7.134 ( -1.337 0.376 0.554) 1.495 7.312 ( 0.606 -13.747 4.851) 14.590 7.918 ( 0.518 1.397 10.471) 10.576 8.028 ( -1.233 1.434 -2.499) 3.134 8.072 ( 0.780 -2.158 -1.523) 2.754 9.617 ( -0.197 6.165 -2.683) 6.726 9.818 ( 0.197 16.354 -4.054) 16.850 12.294 ( 8.094 17.462 -4.556) 19.779 12.481 ( -17.270 9.608 -3.142) 20.011 12.845 ( 10.542 -6.849 -6.680) 14.236 13.164 ( 1.346 5.878 -0.627) 6.063 13.254 ( -1.985 -1.610 -0.486) 2.602 13.884 ( -0.949 -5.160 -0.734) 5.298 13.928 ( 0.106 -20.233 13.345) 24.238 14.102 ( 0.013 -1.573 1.310) 2.047 ======================= Grid point 145 (81/105) ======================= q-point: ( 0.69 -0.19 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 325 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( -1.372 -0.237 -1.896) 2.352 2.003 ( 2.506 -1.771 4.336) 5.312 2.084 ( 0.944 -0.222 1.887) 2.121 2.176 ( 2.598 -3.053 -3.004) 5.009 2.481 ( -2.104 3.224 -3.352) 5.104 2.709 ( 5.113 -6.041 2.875) 8.420 3.012 ( -6.656 8.019 -1.496) 10.528 3.189 ( -2.185 -0.144 -0.348) 2.217 3.363 ( -2.630 5.526 -1.938) 6.420 3.493 ( 4.296 -6.132 -1.371) 7.611 3.551 ( 2.669 -1.129 0.309) 2.915 3.634 ( 5.576 -7.221 2.300) 9.408 4.088 ( -2.554 2.246 1.117) 3.579 4.240 ( 5.809 -4.305 1.104) 7.313 4.577 ( -7.660 6.019 3.870) 10.482 4.902 ( 8.568 -7.806 -5.442) 12.805 6.155 ( -4.686 5.369 0.716) 7.163 6.245 ( 0.113 -0.736 1.113) 1.339 6.603 ( -4.372 4.836 -0.421) 6.533 6.652 ( -1.739 1.141 -0.457) 2.129 7.224 ( -4.995 5.884 0.523) 7.736 7.450 ( 3.919 -5.138 -0.724) 6.502 7.822 ( -8.408 8.063 -1.039) 11.696 8.033 ( 2.258 2.111 0.020) 3.091 8.090 ( -2.281 2.239 -2.087) 3.817 8.160 ( -1.750 -2.857 2.637) 4.263 8.355 ( 4.292 -3.253 1.165) 5.510 8.498 ( 8.390 -8.376 -0.324) 11.860 12.019 ( -4.056 4.284 -1.756) 6.156 12.234 ( 5.644 -6.055 1.531) 8.418 12.753 ( -2.535 1.922 -0.644) 3.245 12.838 ( 2.213 -1.482 0.892) 2.808 13.604 ( -6.424 6.721 1.158) 9.369 13.907 ( 7.146 -7.314 -0.916) 10.266 14.130 ( -0.690 0.295 0.039) 0.751 14.156 ( 1.196 -0.871 -0.498) 1.561 ======================= Grid point 149 (82/105) ======================= q-point: (-0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 5.039 2.943 -10.602) 12.102 1.580 ( 1.865 -2.226 3.328) 4.417 2.188 ( 3.531 -14.192 -3.113) 14.952 2.365 ( -1.244 -4.240 -1.124) 4.559 2.370 ( -1.293 -4.686 9.335) 10.525 2.817 ( 0.649 -3.388 3.121) 4.652 2.852 ( 4.247 -6.259 8.216) 11.168 3.297 ( -10.369 -1.826 0.867) 10.564 3.667 ( 3.894 -7.353 -11.278) 14.016 3.820 ( 1.740 1.119 -2.912) 3.572 4.020 ( -5.695 1.326 -5.222) 7.840 4.133 ( 1.578 5.763 -0.048) 5.975 4.207 ( -1.654 1.603 3.930) 4.556 4.358 ( -3.098 -2.146 -7.231) 8.154 4.803 ( -0.932 -3.727 4.218) 5.705 5.175 ( 2.825 -12.002 18.090) 21.893 5.525 ( 2.053 1.377 -7.957) 8.332 5.855 ( 10.973 9.404 -3.283) 14.820 6.027 ( -6.901 4.734 0.973) 8.425 6.158 ( -0.562 3.352 2.774) 4.387 6.979 ( 2.178 -1.277 -7.709) 8.112 7.094 ( -5.927 -1.258 -2.131) 6.423 7.540 ( 2.401 -0.785 8.658) 9.019 7.790 ( 1.851 -6.868 4.619) 8.481 8.022 ( -0.687 0.588 -1.783) 1.999 8.208 ( -0.750 -2.024 -1.385) 2.565 9.090 ( -0.777 14.851 -2.032) 15.010 9.464 ( 0.363 8.815 -2.640) 9.209 11.945 ( 7.148 3.609 1.307) 8.113 12.232 ( -14.346 3.714 -1.539) 14.899 12.873 ( 3.621 5.976 -0.561) 7.010 13.107 ( -0.873 1.054 -3.412) 3.676 13.366 ( 6.993 -1.549 -0.072) 7.162 14.040 ( -1.023 -1.598 -0.071) 1.899 14.123 ( 0.873 -0.642 -0.322) 1.130 14.298 ( -2.970 -11.082 5.389) 12.676 ======================= Grid point 150 (83/105) ======================= q-point: (-0.54 -0.21 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( 9.935 0.178 -11.283) 15.035 1.627 ( 6.388 -6.704 -5.374) 10.706 1.995 ( 5.536 -11.380 6.078) 14.039 2.129 ( -5.670 -11.064 2.640) 12.709 2.297 ( 2.486 -0.063 -6.931) 7.364 2.543 ( -3.924 -6.080 2.264) 7.583 3.001 ( -4.072 -0.202 8.192) 9.151 3.028 ( -1.050 -0.251 12.668) 12.714 3.602 ( 2.698 -6.802 -11.650) 13.757 3.776 ( -7.615 -2.896 -14.483) 16.618 3.940 ( 6.491 1.647 -6.959) 9.657 4.122 ( -5.014 8.243 4.988) 10.861 4.255 ( 0.158 4.804 -2.845) 5.586 4.543 ( 9.134 2.181 2.102) 9.623 4.731 ( -2.306 -3.419 8.691) 9.620 4.925 ( 0.408 -13.531 20.613) 24.661 5.547 ( -1.608 0.150 -11.174) 11.290 5.982 ( -5.156 1.690 5.811) 7.950 6.189 ( 5.704 4.303 -3.245) 7.847 6.325 ( 4.660 4.398 -0.798) 6.457 6.931 ( -0.812 -5.381 -10.775) 12.072 7.089 ( 4.142 3.871 0.340) 5.679 7.497 ( 2.619 -8.147 4.226) 9.544 7.705 ( 1.486 -4.634 10.924) 11.959 8.048 ( 1.117 2.244 -2.853) 3.798 8.145 ( -1.475 -2.051 -1.270) 2.827 9.370 ( -4.474 16.552 -2.350) 17.306 9.548 ( -9.878 8.047 -2.575) 12.999 12.042 ( -11.781 4.299 -0.572) 12.554 12.263 ( 9.201 10.824 -0.610) 14.219 13.013 ( -7.770 1.066 -1.246) 7.941 13.085 ( 1.064 5.984 -0.970) 6.155 13.453 ( 3.668 -6.963 -9.087) 12.021 13.935 ( 0.709 -7.361 9.888) 12.347 14.045 ( 1.746 -4.002 1.146) 4.515 14.127 ( 1.488 -2.548 1.542) 3.329 ======================= Grid point 151 (84/105) ======================= q-point: (-0.54 -0.21 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( -3.081 -10.231 -6.274) 12.391 1.589 ( 3.046 -4.867 -5.276) 7.797 1.929 ( 7.999 -4.343 3.396) 9.715 2.100 ( 12.387 1.832 4.708) 13.378 2.403 ( -1.748 -2.282 8.020) 8.520 2.529 ( 10.324 6.929 -5.777) 13.710 2.855 ( -5.038 1.966 5.459) 7.684 3.281 ( 12.715 2.911 7.054) 14.829 3.462 ( 1.897 -3.948 -17.967) 18.493 3.690 ( -3.959 3.716 -10.369) 11.705 4.106 ( 5.523 -1.681 -8.768) 10.498 4.181 ( -5.747 4.170 5.819) 9.180 4.328 ( -2.281 2.524 -5.552) 6.511 4.506 ( -2.226 -9.843 12.286) 15.899 4.746 ( 2.936 -2.968 7.740) 8.794 4.824 ( 11.754 2.024 16.400) 20.279 5.523 ( -2.438 2.493 -11.902) 12.402 5.893 ( -7.186 2.642 4.854) 9.065 6.239 ( -2.021 -2.243 -0.502) 3.060 6.334 ( -3.481 -5.904 0.514) 6.874 6.881 ( 2.833 -0.267 -13.297) 13.598 7.211 ( 1.990 -3.298 0.688) 3.913 7.452 ( 6.461 -2.275 4.123) 7.995 7.666 ( 2.181 -1.103 11.139) 11.404 8.072 ( -1.917 -1.376 -1.548) 2.822 8.142 ( 3.261 1.472 -2.024) 4.111 9.392 ( -16.043 3.573 -2.007) 16.558 9.531 ( -8.098 10.671 -2.922) 13.711 11.937 ( -7.943 5.325 0.465) 9.574 12.637 ( -0.884 -2.089 0.020) 2.269 12.793 ( -3.125 3.066 -3.451) 5.574 13.088 ( -5.763 0.448 -6.344) 8.582 13.307 ( -0.015 -0.775 2.021) 2.165 14.028 ( 3.974 -1.120 -1.071) 4.266 14.066 ( 8.432 -1.129 3.880) 9.350 14.116 ( 4.558 -2.053 4.520) 6.740 ======================= Grid point 160 (85/105) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 22.437 8.250 -0.000) 23.905 1.811 ( 1.667 18.515 0.000) 18.590 1.938 ( 0.605 -12.109 -0.000) 12.124 2.417 ( 3.645 -2.039 -0.000) 4.177 2.876 ( 4.111 -6.936 -0.000) 8.063 2.927 ( -11.548 7.760 0.000) 13.913 3.096 ( 2.220 -9.077 -0.000) 9.345 3.370 ( -7.926 1.198 0.000) 8.016 3.569 ( 6.291 12.680 0.000) 14.155 3.693 ( -8.134 0.699 0.000) 8.163 3.783 ( -7.358 -4.798 0.000) 8.784 3.916 ( 2.568 3.318 0.000) 4.196 4.520 ( 10.752 -14.089 -0.000) 17.723 4.642 ( -2.980 21.133 0.000) 21.342 4.690 ( -1.215 3.300 0.000) 3.517 5.013 ( -3.026 -1.823 0.000) 3.532 5.607 ( -1.804 0.816 0.000) 1.980 5.824 ( -1.755 -13.564 -0.000) 13.677 6.033 ( 6.067 -0.341 -0.000) 6.076 6.142 ( 4.544 -2.222 -0.000) 5.058 6.818 ( -8.902 7.031 0.000) 11.344 7.231 ( 5.073 3.638 -0.000) 6.242 7.525 ( 0.915 -7.551 -0.000) 7.606 8.024 ( 1.549 -5.329 -0.000) 5.549 8.074 ( 1.456 -2.087 -0.000) 2.545 8.181 ( -2.927 4.132 0.000) 5.064 8.688 ( -0.399 5.661 0.000) 5.675 9.285 ( 0.365 -0.772 -0.000) 0.854 11.951 ( 7.558 -4.266 -0.000) 8.679 12.163 ( -7.383 2.466 0.000) 7.783 12.759 ( -0.303 -1.645 -0.000) 1.673 13.026 ( -7.549 3.888 0.000) 8.491 13.349 ( 8.487 1.382 -0.000) 8.599 14.067 ( -0.499 -0.401 0.000) 0.640 14.091 ( 0.214 2.378 0.000) 2.388 14.656 ( -1.339 -7.124 -0.000) 7.249 ======================= Grid point 161 (86/105) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( 23.581 1.240 -0.000) 23.613 1.777 ( 8.467 -9.938 -0.000) 13.056 2.213 ( -0.024 13.479 0.000) 13.479 2.405 ( 3.602 -5.976 -0.000) 6.977 2.630 ( -0.263 -12.563 -0.000) 12.566 2.675 ( -16.018 -0.427 0.000) 16.024 3.024 ( -7.419 -12.183 -0.000) 14.264 3.053 ( 1.222 -6.983 -0.000) 7.089 3.599 ( -7.269 1.670 0.000) 7.458 3.635 ( -10.688 11.292 0.000) 15.548 3.890 ( -4.826 13.178 0.000) 14.034 3.911 ( -3.956 -1.541 0.000) 4.246 4.392 ( 0.199 -1.777 -0.000) 1.788 4.594 ( -12.409 -3.913 0.000) 13.011 4.755 ( -2.456 2.065 0.000) 3.209 5.134 ( 10.979 -2.454 -0.000) 11.249 5.585 ( 2.379 -0.780 -0.000) 2.504 5.883 ( 9.617 3.920 -0.000) 10.385 6.172 ( 8.136 -0.639 -0.000) 8.161 6.184 ( 8.716 -4.466 -0.000) 9.794 6.824 ( -2.775 6.455 0.000) 7.026 7.387 ( 1.411 -8.183 -0.000) 8.304 7.472 ( 10.120 2.522 -0.000) 10.430 7.908 ( -1.248 -6.190 -0.000) 6.315 8.051 ( 0.548 -1.323 -0.000) 1.432 8.195 ( -1.955 1.497 0.000) 2.462 8.794 ( -4.509 10.300 0.000) 11.244 9.254 ( -7.846 5.042 0.000) 9.327 12.009 ( -6.763 -2.018 0.000) 7.058 12.075 ( 9.627 -1.043 -0.000) 9.683 12.822 ( 2.076 4.954 0.000) 5.372 12.919 ( -9.727 3.780 0.000) 10.436 13.566 ( 8.015 3.571 -0.000) 8.775 14.031 ( -2.129 -1.201 0.000) 2.444 14.143 ( 1.035 1.229 0.000) 1.607 14.382 ( -6.575 -10.985 -0.000) 12.803 ======================= Grid point 162 (87/105) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( 7.795 -8.800 -0.000) 11.756 1.895 ( 1.194 -8.033 -0.000) 8.121 2.193 ( 1.870 -6.916 -0.000) 7.164 2.387 ( -2.368 -4.497 -0.000) 5.082 2.427 ( 0.252 -6.030 -0.000) 6.036 2.599 ( -3.604 3.283 0.000) 4.875 2.781 ( 5.601 -1.305 -0.000) 5.751 2.789 ( -0.934 -7.271 -0.000) 7.330 3.557 ( -6.080 7.288 0.000) 9.491 3.574 ( -14.837 7.967 0.000) 16.841 3.924 ( 0.081 7.034 0.000) 7.035 4.036 ( -1.841 10.606 0.000) 10.765 4.341 ( -4.303 -3.965 0.000) 5.851 4.520 ( -0.024 11.255 0.000) 11.256 4.776 ( -0.736 1.654 0.000) 1.810 4.884 ( -1.862 -18.038 -0.000) 18.134 5.769 ( 7.878 -3.773 -0.000) 8.734 5.932 ( 4.311 -9.503 -0.000) 10.435 6.353 ( 6.837 -0.236 -0.000) 6.841 6.368 ( 6.788 3.227 -0.000) 7.516 6.981 ( 4.789 6.125 0.000) 7.775 7.261 ( 1.937 -7.090 -0.000) 7.350 7.640 ( 7.343 -4.714 -0.000) 8.726 7.736 ( -2.460 -6.743 -0.000) 7.177 8.094 ( 3.861 1.835 -0.000) 4.275 8.141 ( -3.167 -1.295 0.000) 3.421 8.944 ( -6.809 15.608 0.000) 17.029 9.162 ( -13.630 7.335 0.000) 15.479 11.849 ( -4.370 -1.916 0.000) 4.771 12.303 ( 9.126 4.665 -0.000) 10.249 12.810 ( -7.411 3.072 0.000) 8.023 12.989 ( 1.362 6.787 0.000) 6.923 13.766 ( -12.842 -12.647 0.000) 18.024 13.842 ( 9.163 6.400 -0.000) 11.177 14.126 ( 0.016 -3.630 -0.000) 3.630 14.171 ( 0.569 -0.457 -0.000) 0.730 ======================= Grid point 164 (88/105) ======================= q-point: ( 0.22 0.78 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( -7.565 -14.027 -0.000) 15.937 1.757 ( 2.257 -7.327 -0.000) 7.666 2.248 ( 2.896 -4.682 -0.000) 5.505 2.299 ( 7.453 -4.545 -0.000) 8.730 2.372 ( 1.591 1.014 -0.000) 1.886 2.474 ( 8.900 -0.719 -0.000) 8.929 2.929 ( -0.369 0.361 0.000) 0.516 3.105 ( 11.522 17.665 0.000) 21.090 3.537 ( -3.677 11.814 0.000) 12.373 3.575 ( -9.440 9.264 0.000) 13.226 3.937 ( -9.154 0.952 0.000) 9.203 4.151 ( -2.177 -0.783 0.000) 2.314 4.296 ( -3.907 2.405 0.000) 4.588 4.550 ( -1.137 -4.901 -0.000) 5.031 4.775 ( -0.862 12.583 0.000) 12.613 4.866 ( 13.086 -1.070 -0.000) 13.130 5.753 ( -1.307 -11.067 -0.000) 11.144 5.761 ( 6.970 -9.658 -0.000) 11.910 6.326 ( -1.598 -7.126 -0.000) 7.303 6.415 ( -0.352 -6.615 -0.000) 6.624 7.183 ( 1.847 -4.638 -0.000) 4.993 7.212 ( 6.906 3.246 -0.000) 7.630 7.521 ( -4.398 -7.911 -0.000) 9.051 7.686 ( 6.791 -1.747 -0.000) 7.013 8.055 ( -2.811 -0.148 0.000) 2.815 8.225 ( 4.479 0.864 -0.000) 4.561 9.002 ( -14.244 5.401 0.000) 15.234 9.123 ( -7.634 15.375 0.000) 17.166 11.767 ( -1.613 0.048 0.000) 1.614 12.604 ( 5.298 6.854 0.000) 8.663 12.749 ( -2.885 1.249 0.000) 3.144 13.129 ( -0.333 5.431 0.000) 5.441 13.198 ( -11.733 -12.555 -0.000) 17.184 14.110 ( 0.768 -0.341 -0.000) 0.841 14.136 ( 0.870 -1.914 -0.000) 2.103 14.183 ( 8.372 6.292 -0.000) 10.473 ======================= Grid point 166 (89/105) ======================= q-point: ( 0.22 -0.22 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( -10.868 -3.105 0.000) 11.303 1.718 ( 9.332 -6.107 -0.000) 11.152 2.181 ( -12.742 1.356 0.000) 12.814 2.318 ( 4.443 -1.439 -0.000) 4.670 2.567 ( 12.983 3.033 -0.000) 13.333 2.826 ( 15.842 2.576 -0.000) 16.051 2.909 ( 0.828 3.362 0.000) 3.462 3.516 ( -2.465 -1.959 0.000) 3.149 3.712 ( -15.312 7.504 0.000) 17.052 3.781 ( 1.894 7.404 0.000) 7.643 3.845 ( 10.060 21.537 0.000) 23.771 3.963 ( -1.204 -7.583 -0.000) 7.678 4.091 ( -8.957 -6.171 0.000) 10.877 4.610 ( 0.383 6.846 0.000) 6.857 4.979 ( -0.827 7.362 0.000) 7.408 5.112 ( 3.778 -9.899 -0.000) 10.595 5.521 ( 2.776 0.407 -0.000) 2.806 5.692 ( 3.810 -7.981 -0.000) 8.843 6.105 ( -3.075 -6.665 -0.000) 7.340 6.185 ( -1.205 -9.430 -0.000) 9.507 7.100 ( -1.079 -7.421 -0.000) 7.499 7.273 ( -5.763 -2.427 0.000) 6.253 7.378 ( 6.607 0.137 -0.000) 6.608 7.851 ( 7.039 2.405 -0.000) 7.438 8.031 ( -0.437 0.937 0.000) 1.034 8.272 ( 0.021 -1.216 -0.000) 1.217 8.827 ( -10.525 2.675 0.000) 10.860 9.238 ( -5.079 8.717 0.000) 10.089 11.791 ( 1.198 2.978 0.000) 3.210 12.470 ( -5.184 -13.527 -0.000) 14.486 12.743 ( -1.298 1.490 0.000) 1.976 13.133 ( 1.267 10.819 0.000) 10.893 13.167 ( -2.128 -0.036 0.000) 2.128 14.084 ( -0.140 -1.840 -0.000) 1.846 14.116 ( -0.426 0.196 0.000) 0.469 14.475 ( 8.591 3.369 -0.000) 9.228 ======================= Grid point 182 (90/105) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 0.000 0.000 -21.032) 21.032 0.927 ( 0.000 0.000 -21.032) 21.032 1.839 ( 0.000 0.000 -35.158) 35.158 1.998 ( -0.000 -0.000 9.369) 9.369 1.998 ( -0.000 -0.000 9.369) 9.369 2.136 ( 0.000 0.000 -8.061) 8.061 3.129 ( 0.000 0.000 -0.658) 0.658 3.129 ( 0.000 0.000 -0.658) 0.658 3.176 ( -0.000 -0.000 0.143) 0.143 3.719 ( -0.000 -0.000 7.514) 7.514 3.719 ( -0.000 -0.000 7.514) 7.514 4.194 ( 0.000 0.000 -11.318) 11.318 4.622 ( -0.000 -0.000 6.527) 6.527 4.866 ( -0.000 -0.000 13.809) 13.809 4.866 ( -0.000 -0.000 13.809) 13.809 4.881 ( -0.000 -0.000 11.108) 11.108 5.589 ( 0.000 0.000 -0.933) 0.933 6.237 ( 0.000 0.000 -10.386) 10.386 6.237 ( 0.000 0.000 -10.386) 10.386 6.247 ( -0.000 -0.000 10.236) 10.236 6.493 ( 0.000 0.000 -12.667) 12.667 7.138 ( -0.000 -0.000 0.440) 0.440 7.138 ( -0.000 -0.000 0.440) 0.440 7.934 ( -0.000 -0.000 13.320) 13.320 8.045 ( 0.000 0.000 -2.876) 2.876 8.045 ( 0.000 0.000 -2.876) 2.876 9.673 ( 0.000 0.000 -3.143) 3.143 10.016 ( -0.000 -0.000 3.309) 3.309 12.635 ( 0.000 0.000 -0.024) 0.024 12.635 ( 0.000 0.000 -0.024) 0.024 12.684 ( 0.000 0.000 -9.423) 9.423 13.237 ( 0.000 0.000 -0.355) 0.355 13.237 ( 0.000 0.000 -0.355) 0.355 13.557 ( -0.000 -0.000 7.398) 7.398 13.845 ( 0.000 0.000 -3.127) 3.127 14.091 ( -0.000 -0.000 0.776) 0.776 ======================= Grid point 191 (91/105) ======================= q-point: (-0.49 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( 1.410 2.114 -12.302) 12.562 1.538 ( 0.942 -2.609 -4.177) 5.014 1.911 ( 2.114 -11.653 3.728) 12.416 2.171 ( 3.208 -11.545 3.189) 12.399 2.330 ( -5.010 -0.403 4.247) 6.580 2.598 ( -0.667 -10.740 -4.406) 11.628 2.940 ( 5.446 5.659 10.778) 13.336 3.170 ( -8.161 -9.170 0.242) 12.278 3.527 ( 4.715 -6.804 -11.119) 13.863 3.797 ( 7.020 -2.157 -9.993) 12.402 3.957 ( -10.110 -8.532 -11.555) 17.565 4.224 ( -1.405 8.459 8.412) 12.012 4.283 ( -5.640 5.259 1.457) 7.848 4.413 ( 2.916 3.456 0.989) 4.629 4.734 ( 1.306 -3.835 7.541) 8.560 4.891 ( 2.919 -13.301 21.999) 25.873 5.565 ( 0.550 2.092 -11.396) 11.599 5.984 ( 5.197 3.191 4.470) 7.561 6.186 ( -5.636 9.495 -2.210) 11.261 6.248 ( 1.705 5.468 -0.375) 5.740 6.909 ( 2.489 -4.165 -13.405) 14.256 7.103 ( -5.099 1.080 0.739) 5.265 7.453 ( 1.523 -8.224 5.044) 9.767 7.673 ( 1.332 -3.883 11.180) 11.910 8.048 ( -0.804 1.774 -2.267) 2.989 8.159 ( 0.126 -2.495 -1.525) 2.927 9.422 ( -0.581 16.283 -1.823) 16.395 9.650 ( 0.435 8.978 -2.661) 9.374 12.077 ( 8.099 9.772 -0.509) 12.703 12.350 ( -16.917 7.693 -1.606) 18.653 12.997 ( 7.671 5.137 -1.410) 9.339 13.123 ( 0.438 0.858 -4.734) 4.831 13.319 ( 4.070 -2.893 -0.773) 5.053 13.986 ( -3.436 -7.266 2.753) 8.496 14.030 ( -0.830 -10.587 4.408) 11.498 14.105 ( 0.555 -2.120 1.466) 2.637 ======================= Grid point 192 (92/105) ======================= q-point: (-0.49 -0.26 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 3.148 -4.829 -13.196) 14.400 1.472 ( 5.938 -5.369 -12.681) 14.997 1.874 ( 6.428 -0.252 6.220) 8.948 1.899 ( -2.045 -8.573 5.820) 10.562 2.341 ( 6.179 3.731 -9.017) 11.550 2.454 ( -1.142 -4.557 4.802) 6.718 2.939 ( -2.644 -0.668 5.900) 6.500 3.085 ( 5.694 0.002 10.797) 12.207 3.428 ( 1.273 -6.001 -19.327) 20.278 3.748 ( -1.767 -1.189 -10.436) 10.651 3.905 ( 10.579 -4.135 -6.451) 13.063 4.318 ( -5.614 8.505 6.519) 12.098 4.356 ( -1.525 3.718 -3.295) 5.196 4.498 ( 3.722 -3.931 6.686) 8.603 4.678 ( 2.197 -9.018 20.499) 22.502 4.709 ( 1.142 0.354 12.038) 12.097 5.583 ( -2.959 2.595 -10.115) 10.854 6.000 ( -2.812 0.600 8.460) 8.935 6.287 ( -3.053 4.649 -4.387) 7.083 6.381 ( -0.703 0.852 -2.853) 3.059 6.847 ( 0.415 -2.318 -14.423) 14.614 7.151 ( 3.805 1.606 0.591) 4.172 7.313 ( 5.315 -8.282 2.104) 10.064 7.636 ( 1.188 -2.052 14.666) 14.856 8.093 ( 1.394 1.807 -2.244) 3.201 8.106 ( -1.214 -1.588 -1.621) 2.573 9.626 ( -5.553 6.407 -2.903) 8.962 9.720 ( -10.148 9.345 -0.088) 13.795 12.172 ( -15.176 8.146 -1.519) 17.291 12.541 ( 7.832 14.603 -0.816) 16.591 12.961 ( -10.000 -6.794 -4.567) 12.923 13.181 ( -2.582 2.000 -2.621) 4.188 13.301 ( 1.483 -4.615 -3.161) 5.787 13.771 ( 13.930 -8.032 11.893) 20.000 13.982 ( 2.527 -2.641 -2.513) 4.436 14.084 ( 0.941 -1.372 1.653) 2.345 ======================= Grid point 202 (93/105) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 17.514 7.861 -0.000) 19.197 1.668 ( 1.650 -10.761 -0.000) 10.886 2.205 ( 0.852 15.485 0.000) 15.508 2.335 ( 2.736 -4.801 -0.000) 5.526 2.615 ( 1.603 -14.861 -0.000) 14.947 2.839 ( -1.811 -14.036 -0.000) 14.152 2.991 ( 4.151 -3.485 -0.000) 5.420 3.297 ( -15.538 -2.271 0.000) 15.703 3.747 ( -7.098 1.545 0.000) 7.265 3.847 ( -6.449 11.259 0.000) 12.975 3.925 ( -0.452 15.479 0.000) 15.486 3.941 ( 1.469 -0.922 -0.000) 1.734 4.241 ( 14.480 -12.163 -0.000) 18.911 4.736 ( 4.259 -0.124 -0.000) 4.261 4.886 ( -13.619 -9.233 0.000) 16.454 4.990 ( 0.505 7.816 0.000) 7.832 5.560 ( 1.441 -7.478 -0.000) 7.616 5.708 ( 7.302 8.431 0.000) 11.153 6.049 ( 2.229 1.565 -0.000) 2.724 6.075 ( 0.044 -3.793 -0.000) 3.793 6.939 ( -7.590 5.040 0.000) 9.111 7.307 ( 5.377 3.302 -0.000) 6.310 7.376 ( -0.056 -6.891 -0.000) 6.891 7.899 ( 1.829 -6.936 -0.000) 7.173 8.044 ( 0.359 -0.716 -0.000) 0.801 8.237 ( -2.042 0.993 0.000) 2.270 8.848 ( -0.745 10.274 0.000) 10.301 9.334 ( 0.350 5.616 0.000) 5.627 11.898 ( 7.278 -0.726 -0.000) 7.314 12.200 ( -11.788 1.557 0.000) 11.890 12.779 ( 2.042 3.349 0.000) 3.923 13.097 ( -6.710 3.022 0.000) 7.359 13.368 ( 11.133 0.416 -0.000) 11.141 14.056 ( -0.915 -0.653 0.000) 1.124 14.124 ( 0.677 0.873 0.000) 1.105 14.483 ( -2.574 -10.014 -0.000) 10.339 ======================= Grid point 203 (94/105) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 9.035 -5.188 -0.000) 10.418 1.721 ( 14.598 -2.040 -0.000) 14.740 2.197 ( -0.439 -12.935 -0.000) 12.943 2.310 ( 2.227 -4.512 -0.000) 5.032 2.530 ( 0.700 -10.723 -0.000) 10.746 2.624 ( 0.286 9.595 0.000) 9.599 2.857 ( -15.412 -4.303 0.000) 16.002 2.858 ( -3.177 -11.215 -0.000) 11.656 3.680 ( -7.022 5.113 0.000) 8.686 3.830 ( -9.779 7.533 0.000) 12.344 3.921 ( -0.203 3.412 0.000) 3.418 4.111 ( -4.542 8.033 0.000) 9.229 4.420 ( 10.207 3.250 -0.000) 10.712 4.446 ( -6.143 -8.628 -0.000) 10.592 4.781 ( 1.298 -2.113 -0.000) 2.480 4.880 ( 1.390 -17.010 -0.000) 17.066 5.659 ( 3.135 3.493 0.000) 4.693 5.904 ( -2.302 -0.890 0.000) 2.468 6.158 ( 11.779 1.615 -0.000) 11.890 6.215 ( 7.488 4.879 -0.000) 8.937 6.946 ( -1.559 5.372 0.000) 5.594 7.244 ( 0.058 -5.585 -0.000) 5.586 7.476 ( 8.043 -2.137 -0.000) 8.322 7.760 ( 0.070 -8.370 -0.000) 8.370 8.048 ( 0.815 0.942 0.000) 1.245 8.194 ( -2.000 -1.233 0.000) 2.349 9.058 ( -4.205 15.318 0.000) 15.885 9.402 ( -8.894 8.647 0.000) 12.405 11.992 ( -9.837 0.741 0.000) 9.865 12.108 ( 9.491 4.518 -0.000) 10.512 12.947 ( 2.700 6.951 0.000) 7.457 12.986 ( -9.178 2.742 0.000) 9.579 13.626 ( 11.961 2.206 -0.000) 12.163 13.978 ( -6.427 -5.933 0.000) 8.747 14.148 ( -3.264 -10.082 -0.000) 10.597 14.150 ( 1.277 -0.651 -0.000) 1.433 ======================= Grid point 205 (95/105) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( -2.190 -7.797 -0.000) 8.099 1.764 ( -0.764 -5.598 -0.000) 5.649 2.061 ( 11.666 -4.495 -0.000) 12.502 2.103 ( 5.900 -14.388 -0.000) 15.551 2.444 ( -4.473 2.666 0.000) 5.207 2.461 ( -4.408 -9.419 -0.000) 10.400 2.823 ( 7.755 3.352 -0.000) 8.449 2.916 ( 6.369 11.999 0.000) 13.585 3.711 ( -3.997 5.756 0.000) 7.007 3.733 ( -12.704 7.577 0.000) 14.792 4.075 ( -2.865 7.236 0.000) 7.782 4.193 ( -1.965 2.964 0.000) 3.556 4.281 ( 2.985 -0.631 -0.000) 3.051 4.540 ( 2.904 -11.475 -0.000) 11.836 4.708 ( 3.179 -8.161 -0.000) 8.758 4.710 ( 6.677 2.997 -0.000) 7.319 5.684 ( 0.394 -1.979 -0.000) 2.018 5.791 ( -3.074 -3.748 -0.000) 4.847 6.310 ( 3.034 -3.589 -0.000) 4.699 6.400 ( 2.029 -0.939 -0.000) 2.236 7.089 ( 4.691 4.096 -0.000) 6.227 7.164 ( 0.268 -2.673 -0.000) 2.686 7.543 ( 7.222 -3.774 -0.000) 8.149 7.574 ( -0.999 -8.764 -0.000) 8.821 8.114 ( -2.732 -1.272 0.000) 3.013 8.133 ( 3.886 1.834 -0.000) 4.297 9.278 ( -6.976 16.161 0.000) 17.603 9.309 ( -14.979 6.460 0.000) 16.312 11.849 ( -6.704 2.059 0.000) 7.013 12.456 ( 8.617 10.127 0.000) 13.297 12.852 ( -7.258 0.425 0.000) 7.271 13.124 ( 0.824 6.062 0.000) 6.118 13.464 ( -13.282 -15.442 -0.000) 20.368 13.948 ( 12.824 3.748 -0.000) 13.360 14.085 ( 1.622 -0.904 -0.000) 1.857 14.138 ( 0.917 -2.759 -0.000) 2.908 ======================= Grid point 207 (96/105) ======================= q-point: ( 0.28 0.72 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( -9.737 -3.239 0.000) 10.262 1.586 ( 2.713 -7.668 -0.000) 8.134 2.185 ( 12.961 -0.731 -0.000) 12.982 2.236 ( 3.676 -0.651 -0.000) 3.733 2.469 ( -4.907 6.197 0.000) 7.904 2.479 ( 16.157 0.578 -0.000) 16.167 2.924 ( -0.041 -0.841 -0.000) 0.842 3.412 ( 13.247 4.885 -0.000) 14.119 3.708 ( -1.328 8.772 0.000) 8.872 3.768 ( -1.722 9.889 0.000) 10.037 4.015 ( -3.808 -9.223 -0.000) 9.979 4.023 ( -11.793 7.295 0.000) 13.867 4.277 ( -7.545 -5.227 0.000) 9.179 4.568 ( 4.021 3.875 -0.000) 5.584 4.824 ( 18.439 -0.887 -0.000) 18.460 4.882 ( 9.541 -4.335 -0.000) 10.480 5.622 ( -7.510 -2.216 0.000) 7.830 5.684 ( -2.287 4.587 0.000) 5.125 6.172 ( -3.407 -6.580 -0.000) 7.410 6.232 ( -3.619 -10.431 -0.000) 11.041 7.118 ( -0.866 -2.825 -0.000) 2.954 7.249 ( 5.961 0.598 -0.000) 5.991 7.370 ( -3.232 -5.540 -0.000) 6.414 7.693 ( 8.414 1.866 -0.000) 8.619 8.052 ( -1.581 -0.230 0.000) 1.598 8.233 ( 3.198 -0.031 -0.000) 3.198 9.088 ( -14.844 2.775 0.000) 15.101 9.388 ( -8.702 9.734 0.000) 13.057 11.810 ( -3.191 4.112 0.000) 5.205 12.561 ( -4.474 -13.189 -0.000) 13.927 12.790 ( -1.931 4.686 0.000) 5.068 13.136 ( -2.391 6.955 0.000) 7.355 13.200 ( -1.112 0.908 0.000) 1.436 14.081 ( 0.438 -2.758 -0.000) 2.792 14.111 ( 0.933 0.402 -0.000) 1.016 14.269 ( 11.792 1.563 -0.000) 11.895 ======================= Grid point 234 (97/105) ======================= q-point: (-0.43 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 324 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( 0.367 -0.038 -14.524) 14.528 1.439 ( -0.051 -7.376 -14.800) 16.536 1.789 ( -0.304 0.976 7.174) 7.247 1.945 ( 2.195 -9.404 4.411) 10.616 2.326 ( -5.243 -0.469 -6.269) 8.186 2.428 ( 3.388 -6.168 -3.232) 7.744 2.989 ( 3.599 -1.613 10.182) 10.920 3.011 ( -4.044 -4.757 8.322) 10.403 3.404 ( 1.268 -3.647 -18.054) 18.462 3.751 ( 3.349 -1.704 -7.763) 8.624 3.806 ( -4.518 -5.784 -8.192) 10.999 4.362 ( -1.174 2.075 -3.926) 4.594 4.418 ( -0.275 8.118 11.726) 14.264 4.453 ( -0.774 0.971 5.684) 5.818 4.611 ( 2.584 -5.343 15.153) 16.273 4.716 ( -0.170 -5.132 15.101) 15.950 5.617 ( 0.103 2.867 -8.196) 8.683 6.015 ( 0.626 0.489 9.416) 9.450 6.355 ( -2.584 6.167 -5.130) 8.427 6.362 ( 2.045 4.968 -4.650) 7.106 6.839 ( 0.788 -2.379 -15.536) 15.737 7.121 ( -2.246 0.577 0.580) 2.391 7.248 ( 1.339 -10.017 1.586) 10.229 7.619 ( 0.235 -1.729 15.837) 15.933 8.084 ( -0.451 1.454 -2.087) 2.583 8.116 ( 0.344 -1.549 -1.759) 2.369 9.680 ( -0.155 7.617 -3.099) 8.225 9.833 ( 0.150 8.591 1.471) 8.717 12.356 ( 9.235 17.122 -1.638) 19.523 12.527 ( -16.430 8.659 -1.202) 18.611 13.014 ( 10.642 -3.887 -8.138) 13.950 13.179 ( -0.116 4.290 -0.825) 4.370 13.264 ( -1.184 -2.023 -0.423) 2.382 13.643 ( -2.393 -19.144 10.905) 22.162 13.952 ( 0.058 -2.602 -3.059) 4.017 14.072 ( 0.110 -1.200 1.827) 2.189 ======================= Grid point 245 (98/105) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( 11.302 5.714 -0.000) 12.664 1.508 ( 0.838 -4.161 -0.000) 4.245 2.191 ( 0.748 -14.733 -0.000) 14.752 2.264 ( 2.511 -1.439 -0.000) 2.894 2.496 ( 1.314 -17.680 -0.000) 17.728 2.583 ( 4.137 9.042 0.000) 9.943 2.898 ( -1.489 -5.220 -0.000) 5.428 3.228 ( -17.154 -6.040 0.000) 18.186 3.836 ( -7.653 5.313 0.000) 9.316 3.908 ( 2.709 -0.256 -0.000) 2.721 3.964 ( 2.704 -2.675 -0.000) 3.804 4.101 ( 4.820 2.812 -0.000) 5.580 4.218 ( 3.359 11.657 0.000) 12.131 4.592 ( -5.539 -12.757 -0.000) 13.907 4.746 ( -1.323 -4.734 -0.000) 4.916 4.846 ( 1.920 -16.658 -0.000) 16.769 5.619 ( 1.128 7.876 0.000) 7.957 5.893 ( 13.006 5.799 -0.000) 14.240 6.027 ( -8.655 2.372 0.000) 8.974 6.111 ( 1.414 5.056 0.000) 5.250 7.028 ( -5.478 3.623 0.000) 6.568 7.249 ( -0.338 -5.458 -0.000) 5.468 7.348 ( 3.460 0.466 -0.000) 3.492 7.737 ( 1.931 -8.961 -0.000) 9.167 8.046 ( -0.305 0.878 0.000) 0.930 8.224 ( -0.925 -1.928 -0.000) 2.138 9.110 ( -0.741 15.113 0.000) 15.131 9.494 ( 0.314 9.230 0.000) 9.236 11.931 ( 7.571 4.234 -0.000) 8.674 12.249 ( -14.974 3.804 0.000) 15.450 12.880 ( 3.853 6.075 0.000) 7.194 13.149 ( -5.840 2.141 0.000) 6.220 13.363 ( 13.162 -0.927 -0.000) 13.194 14.038 ( -1.510 -1.208 0.000) 1.934 14.125 ( 1.011 -0.836 -0.000) 1.312 14.242 ( -3.948 -13.592 -0.000) 14.154 ======================= Grid point 247 (99/105) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( 5.741 2.427 -0.000) 6.233 1.673 ( 8.954 -2.248 -0.000) 9.232 1.917 ( 2.933 -12.981 -0.000) 13.308 2.102 ( -4.000 -14.380 -0.000) 14.926 2.435 ( 6.642 0.481 -0.000) 6.659 2.570 ( -4.722 -11.597 -0.000) 12.521 2.802 ( -8.283 -1.080 0.000) 8.354 2.855 ( 0.039 7.482 0.000) 7.482 3.764 ( -2.412 2.563 0.000) 3.519 3.950 ( -6.283 3.824 0.000) 7.355 4.044 ( 2.804 6.609 0.000) 7.179 4.219 ( 1.213 2.772 0.000) 3.026 4.285 ( -2.148 -5.160 -0.000) 5.590 4.408 ( 6.473 -9.061 -0.000) 11.136 4.588 ( 4.627 -6.567 -0.000) 8.034 4.665 ( 1.777 -8.040 -0.000) 8.234 5.714 ( -2.123 2.740 0.000) 3.466 5.874 ( -3.951 -2.233 0.000) 4.538 6.226 ( 4.023 4.823 0.000) 6.280 6.332 ( 4.250 5.502 0.000) 6.952 7.039 ( -0.129 3.638 0.000) 3.640 7.161 ( 0.111 -2.611 -0.000) 2.614 7.402 ( 6.104 -4.413 -0.000) 7.532 7.570 ( 1.202 -9.986 -0.000) 10.058 8.080 ( 1.253 1.948 0.000) 2.316 8.159 ( -1.571 -1.884 -0.000) 2.453 9.393 ( -4.118 16.474 0.000) 16.981 9.574 ( -9.858 7.500 0.000) 12.387 12.049 ( -12.970 4.926 0.000) 13.874 12.269 ( 9.436 11.271 0.000) 14.700 13.028 ( -9.170 1.071 0.000) 9.233 13.094 ( 2.290 7.022 0.000) 7.386 13.648 ( 16.277 -0.341 -0.000) 16.281 13.716 ( -10.983 -17.294 -0.000) 20.487 14.049 ( 1.669 -1.666 -0.000) 2.359 14.114 ( 1.297 -2.817 -0.000) 3.101 ======================= Grid point 249 (100/105) ======================= q-point: ( 0.33 0.67 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( -6.481 -4.507 0.000) 7.894 1.622 ( -5.756 -7.888 -0.000) 9.765 1.909 ( 12.444 -4.139 -0.000) 13.115 2.057 ( 14.062 4.192 -0.000) 14.674 2.318 ( -0.999 -4.674 -0.000) 4.779 2.524 ( 0.693 4.779 0.000) 4.829 2.878 ( 3.714 1.520 -0.000) 4.013 3.128 ( 12.679 5.715 -0.000) 13.907 3.753 ( -1.758 0.755 0.000) 1.914 3.864 ( -6.626 4.149 0.000) 7.817 4.104 ( -4.238 -7.938 -0.000) 8.999 4.212 ( -7.121 5.276 0.000) 8.863 4.329 ( 7.255 3.639 -0.000) 8.117 4.430 ( 9.664 -2.660 -0.000) 10.023 4.516 ( 5.988 -7.490 -0.000) 9.590 4.672 ( 8.699 -4.289 -0.000) 9.699 5.739 ( -2.429 6.501 0.000) 6.940 5.754 ( -5.046 -0.779 0.000) 5.106 6.246 ( -3.988 -1.719 0.000) 4.342 6.329 ( -5.318 -5.464 -0.000) 7.625 7.132 ( -0.342 -1.154 -0.000) 1.204 7.142 ( 4.233 1.280 -0.000) 4.422 7.399 ( 0.273 -7.430 -0.000) 7.435 7.508 ( 9.491 0.255 -0.000) 9.494 8.091 ( -1.972 -1.018 0.000) 2.219 8.164 ( 3.098 1.141 -0.000) 3.302 9.411 ( -15.883 3.339 0.000) 16.230 9.561 ( -7.632 10.537 0.000) 13.010 11.932 ( -9.090 5.903 0.000) 10.838 12.637 ( -0.420 -1.182 -0.000) 1.254 12.827 ( -4.524 3.448 0.000) 5.688 13.214 ( -0.247 2.048 0.000) 2.063 13.236 ( -6.691 -4.020 0.000) 7.806 13.983 ( 16.248 -0.784 -0.000) 16.267 14.067 ( 1.027 -3.481 -0.000) 3.629 14.078 ( 2.147 0.181 -0.000) 2.155 ======================= Grid point 278 (101/105) ======================= q-point: (-0.37 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( 0.000 0.000 -15.476) 15.476 1.336 ( 0.000 0.000 -15.476) 15.476 1.840 ( -0.000 -0.000 4.290) 4.290 1.840 ( -0.000 -0.000 4.290) 4.290 2.307 ( 0.000 0.000 -7.304) 7.304 2.361 ( 0.000 0.000 -11.554) 11.554 2.958 ( -0.000 -0.000 13.160) 13.160 2.958 ( -0.000 -0.000 13.160) 13.160 3.384 ( 0.000 0.000 -20.487) 20.487 3.735 ( 0.000 0.000 -6.620) 6.620 3.735 ( 0.000 0.000 -6.620) 6.620 4.378 ( 0.000 0.000 -5.979) 5.979 4.419 ( -0.000 -0.000 15.623) 15.623 4.579 ( -0.000 -0.000 12.016) 12.016 4.579 ( -0.000 -0.000 12.016) 12.016 4.613 ( -0.000 -0.000 10.247) 10.247 5.654 ( 0.000 0.000 -5.281) 5.281 6.019 ( -0.000 -0.000 10.528) 10.528 6.420 ( 0.000 0.000 -6.134) 6.134 6.420 ( 0.000 0.000 -6.134) 6.134 6.817 ( 0.000 0.000 -17.086) 17.086 7.127 ( -0.000 -0.000 0.541) 0.541 7.127 ( -0.000 -0.000 0.541) 0.541 7.601 ( -0.000 -0.000 17.319) 17.319 8.100 ( 0.000 0.000 -1.919) 1.919 8.100 ( 0.000 0.000 -1.919) 1.919 9.751 ( 0.000 0.000 -3.983) 3.983 9.934 ( -0.000 -0.000 4.165) 4.165 12.636 ( 0.000 0.000 -0.020) 0.020 12.636 ( 0.000 0.000 -0.020) 0.020 12.908 ( 0.000 0.000 -11.138) 11.138 13.244 ( 0.000 0.000 -0.250) 0.250 13.244 ( 0.000 0.000 -0.250) 0.250 13.373 ( -0.000 -0.000 9.623) 9.623 13.920 ( 0.000 0.000 -3.723) 3.723 14.059 ( -0.000 -0.000 2.212) 2.212 ======================= Grid point 291 (102/105) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( 5.058 2.135 -0.000) 5.490 1.520 ( -0.743 5.436 0.000) 5.486 1.885 ( 0.624 -14.242 -0.000) 14.256 2.155 ( 1.327 -14.974 -0.000) 15.033 2.289 ( 4.081 3.493 -0.000) 5.372 2.604 ( 1.819 -7.268 -0.000) 7.492 2.878 ( -1.274 2.722 0.000) 3.006 3.047 ( -11.877 -10.550 0.000) 15.886 3.843 ( -4.804 -0.990 0.000) 4.905 3.880 ( 10.537 -3.758 -0.000) 11.187 4.023 ( -0.516 5.518 0.000) 5.542 4.209 ( -3.386 6.080 0.000) 6.959 4.341 ( -4.100 -8.828 -0.000) 9.733 4.377 ( 0.697 -0.904 -0.000) 1.142 4.498 ( 3.763 -11.183 -0.000) 11.799 4.637 ( 0.550 -5.640 -0.000) 5.666 5.742 ( -0.662 3.878 0.000) 3.935 5.875 ( 4.775 -3.139 -0.000) 5.715 6.217 ( -3.920 11.314 0.000) 11.974 6.255 ( 2.516 8.330 0.000) 8.701 7.085 ( -3.396 1.988 0.000) 3.935 7.156 ( 0.402 -3.526 -0.000) 3.549 7.323 ( 0.675 -2.777 -0.000) 2.858 7.535 ( 1.891 -10.556 -0.000) 10.724 8.075 ( -0.440 1.719 0.000) 1.775 8.176 ( -0.071 -2.386 -0.000) 2.387 9.441 ( -0.460 16.325 0.000) 16.332 9.676 ( 0.297 7.898 0.000) 7.903 12.082 ( 8.526 10.846 0.000) 13.796 12.367 ( -17.185 7.633 0.000) 18.804 13.011 ( 7.029 6.353 -0.000) 9.475 13.184 ( -5.109 1.280 0.000) 5.267 13.329 ( 12.525 -2.456 -0.000) 12.763 13.900 ( -6.884 -17.450 -0.000) 18.759 14.030 ( -0.175 -2.019 -0.000) 2.027 14.090 ( 0.925 -2.532 -0.000) 2.695 ======================= Grid point 293 (103/105) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( -2.511 -6.257 -0.000) 6.742 1.636 ( 8.290 -1.326 -0.000) 8.395 1.796 ( 9.810 5.480 -0.000) 11.236 1.830 ( -6.977 -10.773 -0.000) 12.835 2.388 ( -4.306 -5.061 -0.000) 6.645 2.458 ( 4.398 0.927 -0.000) 4.494 2.817 ( 1.576 2.154 0.000) 2.669 2.936 ( 5.835 -0.640 -0.000) 5.870 3.777 ( -1.292 -0.378 0.000) 1.346 3.948 ( 1.706 -4.166 -0.000) 4.502 4.091 ( 10.277 0.347 -0.000) 10.283 4.133 ( 2.104 -11.861 -0.000) 12.046 4.282 ( 0.219 3.103 0.000) 3.110 4.324 ( -3.664 5.444 0.000) 6.562 4.511 ( -1.060 -5.611 -0.000) 5.710 4.553 ( 3.665 -0.477 -0.000) 3.696 5.777 ( -1.288 3.077 0.000) 3.336 5.821 ( -1.573 -2.289 -0.000) 2.777 6.336 ( -4.575 5.208 0.000) 6.932 6.415 ( -2.352 2.219 0.000) 3.234 7.091 ( 0.449 1.422 0.000) 1.491 7.128 ( 0.685 -0.867 -0.000) 1.106 7.328 ( 7.308 -2.044 -0.000) 7.588 7.370 ( 2.244 -8.915 -0.000) 9.193 8.118 ( 1.378 1.499 0.000) 2.036 8.125 ( -1.221 -1.365 -0.000) 1.831 9.683 ( -4.162 10.785 0.000) 11.560 9.691 ( -10.387 3.838 0.000) 11.074 12.188 ( -15.851 8.335 0.000) 17.909 12.549 ( 7.397 13.932 0.000) 15.774 13.009 ( -11.175 -3.174 0.000) 11.617 13.211 ( 0.546 3.692 0.000) 3.732 13.376 ( -6.421 -12.948 -0.000) 14.453 13.603 ( 20.429 -4.119 -0.000) 20.840 14.030 ( 2.220 -0.358 -0.000) 2.249 14.046 ( 0.966 -3.242 -0.000) 3.383 ======================= Grid point 336 (104/105) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 1.124 -0.653 -0.000) 1.300 1.620 ( -0.282 -9.324 -0.000) 9.328 1.703 ( -1.154 8.813 0.000) 8.889 1.908 ( 1.479 -8.531 -0.000) 8.658 2.377 ( 3.088 4.120 0.000) 5.149 2.454 ( -1.671 -4.892 -0.000) 5.170 2.851 ( -5.078 -7.446 -0.000) 9.013 2.865 ( 2.269 -4.784 -0.000) 5.295 3.825 ( 5.831 -1.087 -0.000) 5.931 3.837 ( -4.943 0.218 0.000) 4.948 3.989 ( -1.053 -5.136 -0.000) 5.243 4.112 ( 0.973 -13.757 -0.000) 13.792 4.338 ( -3.265 6.036 0.000) 6.863 4.345 ( 1.743 5.505 0.000) 5.775 4.495 ( 2.481 0.545 -0.000) 2.540 4.534 ( -1.257 -4.153 -0.000) 4.339 5.794 ( -0.634 1.505 0.000) 1.633 5.823 ( 1.234 -1.622 -0.000) 2.039 6.413 ( -2.342 7.116 0.000) 7.491 6.415 ( 2.167 6.479 0.000) 6.832 7.110 ( 0.867 -0.764 -0.000) 1.155 7.112 ( -1.358 0.765 0.000) 1.559 7.251 ( -1.083 -3.602 -0.000) 3.761 7.326 ( 1.501 -9.172 -0.000) 9.294 8.107 ( -0.279 1.281 0.000) 1.311 8.136 ( 0.202 -1.416 -0.000) 1.430 9.728 ( -0.209 10.643 0.000) 10.645 9.800 ( 0.195 4.064 0.000) 4.069 12.373 ( 9.296 16.935 0.000) 19.319 12.539 ( -15.619 8.097 0.000) 17.593 13.120 ( 13.950 3.711 -0.000) 14.435 13.200 ( -5.624 0.135 0.000) 5.626 13.271 ( 3.457 -2.621 -0.000) 4.338 13.495 ( -5.658 -20.564 -0.000) 21.328 14.006 ( -0.296 -0.753 -0.000) 0.809 14.031 ( 0.427 -2.789 -0.000) 2.821 ======================= Grid point 382 (105/105) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 6.10e-05 6.10e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 0.000 0.000 -0.000) 0.000 1.506 ( 0.000 0.000 -0.000) 0.000 1.821 ( 0.000 0.000 -0.000) 0.000 1.821 ( 0.000 0.000 -0.000) 0.000 2.424 ( 0.000 0.000 -2.803) 2.803 2.424 ( -0.000 -0.000 2.803) 2.803 2.773 ( 0.000 0.000 -0.000) 0.000 2.773 ( 0.000 0.000 -0.000) 0.000 3.841 ( 0.000 0.000 -0.000) 0.000 3.841 ( 0.000 0.000 -0.000) 0.000 3.933 ( 0.000 0.000 -26.820) 26.820 3.933 ( -0.000 -0.000 26.820) 26.820 4.423 ( 0.000 0.000 -0.000) 0.000 4.423 ( 0.000 0.000 -0.000) 0.000 4.479 ( 0.000 0.000 -4.264) 4.264 4.479 ( -0.000 -0.000 4.264) 4.264 5.809 ( 0.000 0.000 -8.760) 8.760 5.809 ( -0.000 -0.000 8.760) 8.760 6.488 ( 0.000 0.000 -0.000) 0.000 6.488 ( 0.000 0.000 -0.000) 0.000 7.120 ( 0.000 0.000 -0.000) 0.000 7.120 ( 0.000 0.000 -0.000) 0.000 7.208 ( 0.000 0.000 -18.752) 18.752 7.208 ( -0.000 -0.000 18.752) 18.752 8.121 ( 0.000 0.000 -0.000) 0.000 8.121 ( 0.000 0.000 -0.000) 0.000 9.841 ( 0.000 0.000 -4.358) 4.358 9.841 ( -0.000 -0.000 4.358) 4.358 12.636 ( 0.000 0.000 -0.000) 0.000 12.636 ( 0.000 0.000 -0.000) 0.000 13.149 ( 0.000 0.000 -11.003) 11.003 13.149 ( -0.000 -0.000 11.003) 11.003 13.247 ( 0.000 0.000 -0.000) 0.000 13.247 ( 0.000 0.000 -0.000) 0.000 13.998 ( 0.000 0.000 -3.366) 3.366 13.998 ( -0.000 -0.000 3.366) 3.366 =================== 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 3/23328 10.0 287.724 287.724 188.843 -0.000 -0.000 0.000 3/23328 20.0 60.754 60.754 45.606 -0.000 -0.000 0.000 3/23328 30.0 27.604 27.604 19.953 -0.000 -0.000 0.000 3/23328 40.0 17.173 17.173 12.115 -0.000 -0.000 0.000 3/23328 50.0 12.382 12.382 8.649 -0.000 -0.000 0.000 3/23328 60.0 9.672 9.672 6.734 -0.000 -0.000 0.000 3/23328 70.0 7.939 7.939 5.522 -0.000 -0.000 0.000 3/23328 80.0 6.739 6.739 4.686 -0.000 -0.000 0.000 3/23328 90.0 5.860 5.860 4.075 -0.000 -0.000 0.000 3/23328 100.0 5.190 5.190 3.607 -0.000 -0.000 0.000 3/23328 110.0 4.662 4.662 3.238 -0.000 -0.000 0.000 3/23328 120.0 4.234 4.234 2.939 -0.000 -0.000 0.000 3/23328 130.0 3.882 3.882 2.692 -0.000 -0.000 0.000 3/23328 140.0 3.585 3.585 2.484 -0.000 -0.000 0.000 3/23328 150.0 3.333 3.333 2.307 -0.000 -0.000 0.000 3/23328 160.0 3.114 3.114 2.154 -0.000 -0.000 0.000 3/23328 170.0 2.924 2.924 2.020 -0.000 -0.000 0.000 3/23328 180.0 2.756 2.756 1.903 -0.000 -0.000 0.000 3/23328 190.0 2.607 2.607 1.798 -0.000 -0.000 0.000 3/23328 200.0 2.474 2.474 1.705 -0.000 -0.000 0.000 3/23328 210.0 2.354 2.354 1.621 -0.000 -0.000 0.000 3/23328 220.0 2.245 2.245 1.545 -0.000 -0.000 0.000 3/23328 230.0 2.146 2.146 1.476 -0.000 -0.000 0.000 3/23328 240.0 2.056 2.056 1.413 -0.000 -0.000 0.000 3/23328 250.0 1.973 1.973 1.355 -0.000 -0.000 0.000 3/23328 260.0 1.896 1.896 1.302 -0.000 -0.000 0.000 3/23328 270.0 1.826 1.826 1.253 -0.000 -0.000 0.000 3/23328 280.0 1.760 1.760 1.208 -0.000 -0.000 0.000 3/23328 290.0 1.699 1.699 1.165 -0.000 -0.000 0.000 3/23328 300.0 1.643 1.643 1.126 -0.000 -0.000 0.000 3/23328 310.0 1.590 1.590 1.089 -0.000 -0.000 0.000 3/23328 320.0 1.540 1.540 1.055 -0.000 -0.000 0.000 3/23328 330.0 1.493 1.493 1.022 -0.000 -0.000 0.000 3/23328 340.0 1.449 1.449 0.992 -0.000 -0.000 0.000 3/23328 350.0 1.408 1.408 0.963 -0.000 -0.000 0.000 3/23328 360.0 1.369 1.369 0.936 -0.000 -0.000 0.000 3/23328 370.0 1.332 1.332 0.911 -0.000 -0.000 0.000 3/23328 380.0 1.297 1.297 0.887 -0.000 -0.000 0.000 3/23328 390.0 1.263 1.263 0.864 -0.000 -0.000 0.000 3/23328 400.0 1.232 1.232 0.842 -0.000 -0.000 0.000 3/23328 410.0 1.202 1.202 0.821 -0.000 -0.000 0.000 3/23328 420.0 1.173 1.173 0.802 -0.000 -0.000 0.000 3/23328 430.0 1.146 1.146 0.783 -0.000 -0.000 0.000 3/23328 440.0 1.120 1.120 0.765 -0.000 -0.000 0.000 3/23328 450.0 1.095 1.095 0.748 -0.000 -0.000 0.000 3/23328 460.0 1.071 1.071 0.732 -0.000 -0.000 0.000 3/23328 470.0 1.049 1.049 0.716 -0.000 -0.000 0.000 3/23328 480.0 1.027 1.027 0.701 -0.000 -0.000 0.000 3/23328 490.0 1.006 1.006 0.687 -0.000 -0.000 0.000 3/23328 500.0 0.986 0.986 0.673 -0.000 -0.000 0.000 3/23328 510.0 0.967 0.967 0.660 -0.000 -0.000 0.000 3/23328 520.0 0.948 0.948 0.647 -0.000 -0.000 0.000 3/23328 530.0 0.930 0.930 0.635 -0.000 -0.000 0.000 3/23328 540.0 0.913 0.913 0.623 -0.000 -0.000 0.000 3/23328 550.0 0.896 0.896 0.612 -0.000 -0.000 0.000 3/23328 560.0 0.880 0.880 0.601 -0.000 -0.000 0.000 3/23328 570.0 0.865 0.865 0.590 -0.000 -0.000 0.000 3/23328 580.0 0.850 0.850 0.580 -0.000 -0.000 0.000 3/23328 590.0 0.836 0.836 0.570 -0.000 -0.000 0.000 3/23328 600.0 0.822 0.822 0.561 -0.000 -0.000 0.000 3/23328 610.0 0.808 0.808 0.551 -0.000 -0.000 0.000 3/23328 620.0 0.795 0.795 0.542 -0.000 -0.000 0.000 3/23328 630.0 0.783 0.783 0.534 -0.000 -0.000 0.000 3/23328 640.0 0.771 0.771 0.525 -0.000 -0.000 0.000 3/23328 650.0 0.759 0.759 0.517 -0.000 -0.000 0.000 3/23328 660.0 0.747 0.747 0.510 -0.000 -0.000 0.000 3/23328 670.0 0.736 0.736 0.502 -0.000 -0.000 0.000 3/23328 680.0 0.725 0.725 0.495 -0.000 -0.000 0.000 3/23328 690.0 0.715 0.715 0.487 -0.000 -0.000 0.000 3/23328 700.0 0.705 0.705 0.480 -0.000 -0.000 0.000 3/23328 710.0 0.695 0.695 0.474 -0.000 -0.000 0.000 3/23328 720.0 0.685 0.685 0.467 -0.000 -0.000 0.000 3/23328 730.0 0.676 0.676 0.461 -0.000 -0.000 0.000 3/23328 740.0 0.667 0.667 0.454 -0.000 -0.000 0.000 3/23328 750.0 0.658 0.658 0.448 -0.000 -0.000 0.000 3/23328 760.0 0.649 0.649 0.442 -0.000 -0.000 0.000 3/23328 770.0 0.641 0.641 0.437 -0.000 -0.000 0.000 3/23328 780.0 0.632 0.632 0.431 -0.000 -0.000 0.000 3/23328 790.0 0.624 0.624 0.426 -0.000 -0.000 0.000 3/23328 800.0 0.617 0.617 0.420 -0.000 -0.000 0.000 3/23328 810.0 0.609 0.609 0.415 -0.000 -0.000 0.000 3/23328 820.0 0.602 0.602 0.410 -0.000 -0.000 0.000 3/23328 830.0 0.594 0.594 0.405 -0.000 -0.000 0.000 3/23328 840.0 0.587 0.587 0.400 -0.000 -0.000 0.000 3/23328 850.0 0.580 0.580 0.396 -0.000 -0.000 0.000 3/23328 860.0 0.574 0.574 0.391 -0.000 -0.000 0.000 3/23328 870.0 0.567 0.567 0.386 -0.000 -0.000 0.000 3/23328 880.0 0.561 0.561 0.382 -0.000 -0.000 0.000 3/23328 890.0 0.554 0.554 0.378 -0.000 -0.000 0.000 3/23328 900.0 0.548 0.548 0.374 -0.000 -0.000 0.000 3/23328 910.0 0.542 0.542 0.369 -0.000 -0.000 0.000 3/23328 920.0 0.536 0.536 0.365 -0.000 -0.000 0.000 3/23328 930.0 0.531 0.531 0.361 -0.000 -0.000 0.000 3/23328 940.0 0.525 0.525 0.358 -0.000 -0.000 0.000 3/23328 950.0 0.519 0.519 0.354 -0.000 -0.000 0.000 3/23328 960.0 0.514 0.514 0.350 -0.000 -0.000 0.000 3/23328 970.0 0.509 0.509 0.347 -0.000 -0.000 0.000 3/23328 980.0 0.504 0.504 0.343 -0.000 -0.000 0.000 3/23328 990.0 0.498 0.498 0.340 -0.000 -0.000 0.000 3/23328 1000.0 0.493 0.493 0.336 -0.000 -0.000 0.000 3/23328 Thermal conductivity related properties were written into "kappa-m1972.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:41:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|