----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:27:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.225487705000000 -4.477591715000001 0.000000000000000 b 6.225487705000000 4.477591715000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.466042820000000 Atomic positions (fractional): *1 S 0.37101778108418 0.37101778108418 0.50000000000000 32.065 2 S 0.62898221891581 0.62898221891581 0.00000000000000 32.065 *3 S 0.82723896425662 0.17276103574338 0.75000000000000 32.065 4 S 0.17276103574338 0.82723896425662 0.25000000000000 32.065 5 S 0.37101778108418 0.37101778108418 0.00000000000000 32.065 6 S 0.62898221891581 0.62898221891581 0.50000000000000 32.065 *7 Ti 0.57896703956173 0.42103296043827 0.75000000000000 47.867 8 Ti 0.42103296043827 0.57896703956173 0.25000000000000 47.867 *9 Cs 0.68310045164671 0.00632261156239 0.25000000000000 132.905 10 Cs 0.31689954835329 0.99367738843761 0.75000000000000 132.905 11 Cs 0.00632261156239 0.68310045164671 0.75000000000000 132.905 12 Cs 0.99367738843761 0.31689954835329 0.25000000000000 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.450975410000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.955183430000002 0.000000000000000 c 0.000000000000000 0.000000000000000 6.466042820000000 Atomic positions (fractional): *1 S 0.37101778108418 0.00000000000000 0.50000000000000 32.065 > 1 2 S 0.62898221891581 0.00000000000000 0.00000000000000 32.065 > 2 *3 S 0.50000000000000 0.67276103574338 0.75000000000000 32.065 > 3 4 S 0.50000000000000 0.32723896425662 0.25000000000000 32.065 > 4 5 S 0.37101778108418 0.00000000000000 0.00000000000000 32.065 > 5 6 S 0.62898221891581 0.00000000000000 0.50000000000000 32.065 > 6 7 S 0.87101778108419 0.50000000000000 0.50000000000000 32.065 > 1 8 S 0.12898221891581 0.50000000000000 0.00000000000000 32.065 > 2 9 S 0.00000000000000 0.17276103574338 0.75000000000000 32.065 > 3 10 S 0.00000000000000 0.82723896425662 0.25000000000000 32.065 > 4 11 S 0.87101778108419 0.50000000000000 0.00000000000000 32.065 > 5 12 S 0.12898221891581 0.50000000000000 0.50000000000000 32.065 > 6 *13 Ti 0.50000000000000 0.92103296043827 0.75000000000000 47.867 > 7 14 Ti 0.50000000000000 0.07896703956173 0.25000000000000 47.867 > 8 15 Ti 0.00000000000000 0.42103296043827 0.75000000000000 47.867 > 7 16 Ti 0.00000000000000 0.57896703956173 0.25000000000000 47.867 > 8 *17 Cs 0.34471153160455 0.66161107995784 0.25000000000000 132.905 > 9 18 Cs 0.65528846839545 0.33838892004216 0.75000000000000 132.905 > 10 19 Cs 0.34471153160455 0.33838892004216 0.75000000000000 132.905 > 11 20 Cs 0.65528846839545 0.66161107995784 0.25000000000000 132.905 > 12 21 Cs 0.84471153160455 0.16161107995784 0.25000000000000 132.905 > 9 22 Cs 0.15528846839545 0.83838892004216 0.75000000000000 132.905 > 10 23 Cs 0.84471153160455 0.83838892004216 0.75000000000000 132.905 > 11 24 Cs 0.15528846839545 0.16161107995784 0.25000000000000 132.905 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.450975410000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.910366860000003 0.000000000000000 c 0.000000000000000 0.000000000000000 12.932085640000000 Atomic positions (fractional): *1 S 0.37101778108418 0.00000000000000 0.25000000000000 32.065 > 1 2 S 0.37101778108418 0.50000000000000 0.25000000000000 32.065 > 1 3 S 0.37101778108418 0.00000000000000 0.75000000000000 32.065 > 1 4 S 0.37101778108418 0.50000000000000 0.75000000000000 32.065 > 1 5 S 0.62898221891581 0.00000000000000 0.00000000000000 32.065 > 2 6 S 0.62898221891581 0.50000000000000 0.00000000000000 32.065 > 2 7 S 0.62898221891581 0.00000000000000 0.50000000000000 32.065 > 2 8 S 0.62898221891581 0.50000000000000 0.50000000000000 32.065 > 2 *9 S 0.50000000000000 0.33638051787169 0.37500000000000 32.065 > 3 10 S 0.50000000000000 0.83638051787169 0.37500000000000 32.065 > 3 11 S 0.50000000000000 0.33638051787169 0.87500000000000 32.065 > 3 12 S 0.50000000000000 0.83638051787169 0.87500000000000 32.065 > 3 13 S 0.50000000000000 0.16361948212831 0.12500000000000 32.065 > 4 14 S 0.50000000000000 0.66361948212831 0.12500000000000 32.065 > 4 15 S 0.50000000000000 0.16361948212831 0.62500000000000 32.065 > 4 16 S 0.50000000000000 0.66361948212831 0.62500000000000 32.065 > 4 17 S 0.37101778108418 0.00000000000000 0.00000000000000 32.065 > 5 18 S 0.37101778108418 0.50000000000000 0.00000000000000 32.065 > 5 19 S 0.37101778108418 0.00000000000000 0.50000000000000 32.065 > 5 20 S 0.37101778108418 0.50000000000000 0.50000000000000 32.065 > 5 21 S 0.62898221891581 0.00000000000000 0.25000000000000 32.065 > 6 22 S 0.62898221891581 0.50000000000000 0.25000000000000 32.065 > 6 23 S 0.62898221891581 0.00000000000000 0.75000000000000 32.065 > 6 24 S 0.62898221891581 0.50000000000000 0.75000000000000 32.065 > 6 25 S 0.87101778108419 0.25000000000000 0.25000000000000 32.065 > 1 26 S 0.87101778108419 0.75000000000000 0.25000000000000 32.065 > 1 27 S 0.87101778108419 0.25000000000000 0.75000000000000 32.065 > 1 28 S 0.87101778108419 0.75000000000000 0.75000000000000 32.065 > 1 29 S 0.12898221891581 0.25000000000000 0.00000000000000 32.065 > 2 30 S 0.12898221891581 0.75000000000000 0.00000000000000 32.065 > 2 31 S 0.12898221891581 0.25000000000000 0.50000000000000 32.065 > 2 32 S 0.12898221891581 0.75000000000000 0.50000000000000 32.065 > 2 33 S 0.00000000000000 0.08638051787169 0.37500000000000 32.065 > 3 34 S 0.00000000000000 0.58638051787169 0.37500000000000 32.065 > 3 35 S 0.00000000000000 0.08638051787169 0.87500000000000 32.065 > 3 36 S 0.00000000000000 0.58638051787169 0.87500000000000 32.065 > 3 37 S 0.00000000000000 0.41361948212831 0.12500000000000 32.065 > 4 38 S 0.00000000000000 0.91361948212831 0.12500000000000 32.065 > 4 39 S 0.00000000000000 0.41361948212831 0.62500000000000 32.065 > 4 40 S 0.00000000000000 0.91361948212831 0.62500000000000 32.065 > 4 41 S 0.87101778108419 0.25000000000000 0.00000000000000 32.065 > 5 42 S 0.87101778108419 0.75000000000000 0.00000000000000 32.065 > 5 43 S 0.87101778108419 0.25000000000000 0.50000000000000 32.065 > 5 44 S 0.87101778108419 0.75000000000000 0.50000000000000 32.065 > 5 45 S 0.12898221891581 0.25000000000000 0.25000000000000 32.065 > 6 46 S 0.12898221891581 0.75000000000000 0.25000000000000 32.065 > 6 47 S 0.12898221891581 0.25000000000000 0.75000000000000 32.065 > 6 48 S 0.12898221891581 0.75000000000000 0.75000000000000 32.065 > 6 *49 Ti 0.50000000000000 0.46051648021913 0.37500000000000 47.867 > 7 50 Ti 0.50000000000000 0.96051648021913 0.37500000000000 47.867 > 7 51 Ti 0.50000000000000 0.46051648021913 0.87500000000000 47.867 > 7 52 Ti 0.50000000000000 0.96051648021913 0.87500000000000 47.867 > 7 53 Ti 0.50000000000000 0.03948351978087 0.12500000000000 47.867 > 8 54 Ti 0.50000000000000 0.53948351978087 0.12500000000000 47.867 > 8 55 Ti 0.50000000000000 0.03948351978087 0.62500000000000 47.867 > 8 56 Ti 0.50000000000000 0.53948351978087 0.62500000000000 47.867 > 8 57 Ti 0.00000000000000 0.21051648021913 0.37500000000000 47.867 > 7 58 Ti 0.00000000000000 0.71051648021913 0.37500000000000 47.867 > 7 59 Ti 0.00000000000000 0.21051648021913 0.87500000000000 47.867 > 7 60 Ti 0.00000000000000 0.71051648021913 0.87500000000000 47.867 > 7 61 Ti 0.00000000000000 0.28948351978087 0.12500000000000 47.867 > 8 62 Ti 0.00000000000000 0.78948351978087 0.12500000000000 47.867 > 8 63 Ti 0.00000000000000 0.28948351978087 0.62500000000000 47.867 > 8 64 Ti 0.00000000000000 0.78948351978087 0.62500000000000 47.867 > 8 *65 Cs 0.34471153160455 0.33080553997892 0.12500000000000 132.905 > 9 66 Cs 0.34471153160455 0.83080553997892 0.12500000000000 132.905 > 9 67 Cs 0.34471153160455 0.33080553997892 0.62500000000000 132.905 > 9 68 Cs 0.34471153160455 0.83080553997892 0.62500000000000 132.905 > 9 69 Cs 0.65528846839545 0.16919446002108 0.37500000000000 132.905 > 10 70 Cs 0.65528846839545 0.66919446002108 0.37500000000000 132.905 > 10 71 Cs 0.65528846839545 0.16919446002108 0.87500000000000 132.905 > 10 72 Cs 0.65528846839545 0.66919446002108 0.87500000000000 132.905 > 10 73 Cs 0.34471153160455 0.16919446002108 0.37500000000000 132.905 > 11 74 Cs 0.34471153160455 0.66919446002108 0.37500000000000 132.905 > 11 75 Cs 0.34471153160455 0.16919446002108 0.87500000000000 132.905 > 11 76 Cs 0.34471153160455 0.66919446002108 0.87500000000000 132.905 > 11 77 Cs 0.65528846839545 0.33080553997892 0.12500000000000 132.905 > 12 78 Cs 0.65528846839545 0.83080553997892 0.12500000000000 132.905 > 12 79 Cs 0.65528846839545 0.33080553997892 0.62500000000000 132.905 > 12 80 Cs 0.65528846839545 0.83080553997892 0.62500000000000 132.905 > 12 81 Cs 0.84471153160455 0.08080553997892 0.12500000000000 132.905 > 9 82 Cs 0.84471153160455 0.58080553997892 0.12500000000000 132.905 > 9 83 Cs 0.84471153160455 0.08080553997892 0.62500000000000 132.905 > 9 84 Cs 0.84471153160455 0.58080553997892 0.62500000000000 132.905 > 9 85 Cs 0.15528846839545 0.41919446002108 0.37500000000000 132.905 > 10 86 Cs 0.15528846839545 0.91919446002108 0.37500000000000 132.905 > 10 87 Cs 0.15528846839545 0.41919446002108 0.87500000000000 132.905 > 10 88 Cs 0.15528846839545 0.91919446002108 0.87500000000000 132.905 > 10 89 Cs 0.84471153160455 0.41919446002108 0.37500000000000 132.905 > 11 90 Cs 0.84471153160455 0.91919446002108 0.37500000000000 132.905 > 11 91 Cs 0.84471153160455 0.41919446002108 0.87500000000000 132.905 > 11 92 Cs 0.84471153160455 0.91919446002108 0.87500000000000 132.905 > 11 93 Cs 0.15528846839545 0.08080553997892 0.12500000000000 132.905 > 12 94 Cs 0.15528846839545 0.58080553997892 0.12500000000000 132.905 > 12 95 Cs 0.15528846839545 0.08080553997892 0.62500000000000 132.905 > 12 96 Cs 0.15528846839545 0.58080553997892 0.62500000000000 132.905 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1502979 0.0000000 0.0000000 0.0000000 4.7361077 0.0000000 0.0000000 0.0000000 10.4894693 -------------------------- Born effective charges -------------------------- 1 S -1.7996806 0.0000000 0.0000000 0.0000000 -0.9912244 0.4305334 0.0000000 1.9594234 -5.0617642 2 S -1.7996806 0.0000000 0.0000000 0.0000000 -0.9912244 -0.4305334 0.0000000 -1.9594234 -5.0617642 3 S -0.9997715 0.0000000 0.0000000 0.0000000 -3.4847857 0.0000000 0.0000000 0.0000000 -1.1894039 4 S -0.9997715 0.0000000 0.0000000 0.0000000 -3.4847857 0.0000000 0.0000000 0.0000000 -1.1894039 5 S -1.7996806 0.0000000 0.0000000 0.0000000 -0.9912244 -0.4305334 0.0000000 -1.9594234 -5.0617642 6 S -1.7996806 0.0000000 0.0000000 0.0000000 -0.9912244 0.4305334 0.0000000 1.9594234 -5.0617642 7 Ti 1.7514143 0.0000000 0.0000000 0.0000000 2.4477358 0.0000000 0.0000000 0.0000000 8.7140686 8 Ti 1.7514143 0.0000000 0.0000000 0.0000000 2.4477358 0.0000000 0.0000000 0.0000000 8.7140686 9 Cs 1.4238592 0.4179978 0.0000000 0.2682163 1.5097493 0.0000000 0.0000000 0.0000000 1.2994318 10 Cs 1.4238592 0.4179978 0.0000000 0.2682163 1.5097493 0.0000000 0.0000000 0.0000000 1.2994318 11 Cs 1.4238592 -0.4179978 0.0000000 -0.2682163 1.5097493 0.0000000 0.0000000 0.0000000 1.2994318 12 Cs 1.4238592 -0.4179978 0.0000000 -0.2682163 1.5097493 0.0000000 0.0000000 0.0000000 1.2994318 ---------------------------------------------------------------------------- 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: 6336/6336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 750 Number of blocks in projector: 750 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 148 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 100 Use standard eigh solver. Tree of FC basis block matrices: - (750, 734), data: False |-- (100, 100), data: True |-- (124, 122), data: True |-- (126, 122), data: True |-- (126, 122), data: True |-- (126, 122), data: True |-- (148, 146), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 240 - Time: 0.577 Solver_block: 200 / 240 - Time: 0.579 Solver_block: 240 / 240 - Time: 0.277 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.447 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 288/288 Permutation basis: 6336/6336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 750 Number of blocks in projector: 750 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 148 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 100 Use standard eigh solver. Tree of FC basis block matrices: - (750, 734), data: False |-- (100, 100), data: True |-- (124, 122), data: True |-- (126, 122), data: True |-- (126, 122), data: True |-- (126, 122), data: True |-- (148, 146), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:27:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:27:30]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.225487705000000 -4.477591715000001 0.000000000000000 b 6.225487705000000 4.477591715000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.466042820000000 Atomic positions (fractional): 1 S 0.37101778108418 0.37101778108418 0.50000000000000 32.065 2 S 0.62898221891581 0.62898221891581 0.00000000000000 32.065 3 S 0.82723896425662 0.17276103574338 0.75000000000000 32.065 4 S 0.17276103574338 0.82723896425662 0.25000000000000 32.065 5 S 0.37101778108418 0.37101778108418 0.00000000000000 32.065 6 S 0.62898221891581 0.62898221891581 0.50000000000000 32.065 7 Ti 0.57896703956173 0.42103296043827 0.75000000000000 47.867 8 Ti 0.42103296043827 0.57896703956173 0.25000000000000 47.867 9 Cs 0.68310045164671 0.00632261156239 0.25000000000000 132.905 10 Cs 0.31689954835329 0.99367738843761 0.75000000000000 132.905 11 Cs 0.00632261156239 0.68310045164671 0.75000000000000 132.905 12 Cs 0.99367738843761 0.31689954835329 0.25000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.450975410000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.910366860000003 0.000000000000000 c 0.000000000000000 0.000000000000000 12.932085640000000 Atomic positions (fractional): 1 S 0.37101778108418 0.00000000000000 0.25000000000000 32.065 > 1 2 S 0.37101778108418 0.50000000000000 0.25000000000000 32.065 > 1 3 S 0.37101778108418 0.00000000000000 0.75000000000000 32.065 > 1 4 S 0.37101778108418 0.50000000000000 0.75000000000000 32.065 > 1 5 S 0.62898221891581 0.00000000000000 0.00000000000000 32.065 > 5 6 S 0.62898221891581 0.50000000000000 0.00000000000000 32.065 > 5 7 S 0.62898221891581 0.00000000000000 0.50000000000000 32.065 > 5 8 S 0.62898221891581 0.50000000000000 0.50000000000000 32.065 > 5 9 S 0.50000000000000 0.33638051787169 0.37500000000000 32.065 > 9 10 S 0.50000000000000 0.83638051787169 0.37500000000000 32.065 > 9 11 S 0.50000000000000 0.33638051787169 0.87500000000000 32.065 > 9 12 S 0.50000000000000 0.83638051787169 0.87500000000000 32.065 > 9 13 S 0.50000000000000 0.16361948212831 0.12500000000000 32.065 > 13 14 S 0.50000000000000 0.66361948212831 0.12500000000000 32.065 > 13 15 S 0.50000000000000 0.16361948212831 0.62500000000000 32.065 > 13 16 S 0.50000000000000 0.66361948212831 0.62500000000000 32.065 > 13 17 S 0.37101778108418 0.00000000000000 0.00000000000000 32.065 > 17 18 S 0.37101778108418 0.50000000000000 0.00000000000000 32.065 > 17 19 S 0.37101778108418 0.00000000000000 0.50000000000000 32.065 > 17 20 S 0.37101778108418 0.50000000000000 0.50000000000000 32.065 > 17 21 S 0.62898221891581 0.00000000000000 0.25000000000000 32.065 > 21 22 S 0.62898221891581 0.50000000000000 0.25000000000000 32.065 > 21 23 S 0.62898221891581 0.00000000000000 0.75000000000000 32.065 > 21 24 S 0.62898221891581 0.50000000000000 0.75000000000000 32.065 > 21 25 S 0.87101778108419 0.25000000000000 0.25000000000000 32.065 > 1 26 S 0.87101778108419 0.75000000000000 0.25000000000000 32.065 > 1 27 S 0.87101778108419 0.25000000000000 0.75000000000000 32.065 > 1 28 S 0.87101778108419 0.75000000000000 0.75000000000000 32.065 > 1 29 S 0.12898221891581 0.25000000000000 0.00000000000000 32.065 > 5 30 S 0.12898221891581 0.75000000000000 0.00000000000000 32.065 > 5 31 S 0.12898221891581 0.25000000000000 0.50000000000000 32.065 > 5 32 S 0.12898221891581 0.75000000000000 0.50000000000000 32.065 > 5 33 S 0.00000000000000 0.08638051787169 0.37500000000000 32.065 > 9 34 S 0.00000000000000 0.58638051787169 0.37500000000000 32.065 > 9 35 S 0.00000000000000 0.08638051787169 0.87500000000000 32.065 > 9 36 S 0.00000000000000 0.58638051787169 0.87500000000000 32.065 > 9 37 S 0.00000000000000 0.41361948212831 0.12500000000000 32.065 > 13 38 S 0.00000000000000 0.91361948212831 0.12500000000000 32.065 > 13 39 S 0.00000000000000 0.41361948212831 0.62500000000000 32.065 > 13 40 S 0.00000000000000 0.91361948212831 0.62500000000000 32.065 > 13 41 S 0.87101778108419 0.25000000000000 0.00000000000000 32.065 > 17 42 S 0.87101778108419 0.75000000000000 0.00000000000000 32.065 > 17 43 S 0.87101778108419 0.25000000000000 0.50000000000000 32.065 > 17 44 S 0.87101778108419 0.75000000000000 0.50000000000000 32.065 > 17 45 S 0.12898221891581 0.25000000000000 0.25000000000000 32.065 > 21 46 S 0.12898221891581 0.75000000000000 0.25000000000000 32.065 > 21 47 S 0.12898221891581 0.25000000000000 0.75000000000000 32.065 > 21 48 S 0.12898221891581 0.75000000000000 0.75000000000000 32.065 > 21 49 Ti 0.50000000000000 0.46051648021913 0.37500000000000 47.867 > 49 50 Ti 0.50000000000000 0.96051648021913 0.37500000000000 47.867 > 49 51 Ti 0.50000000000000 0.46051648021913 0.87500000000000 47.867 > 49 52 Ti 0.50000000000000 0.96051648021913 0.87500000000000 47.867 > 49 53 Ti 0.50000000000000 0.03948351978087 0.12500000000000 47.867 > 53 54 Ti 0.50000000000000 0.53948351978087 0.12500000000000 47.867 > 53 55 Ti 0.50000000000000 0.03948351978087 0.62500000000000 47.867 > 53 56 Ti 0.50000000000000 0.53948351978087 0.62500000000000 47.867 > 53 57 Ti 0.00000000000000 0.21051648021913 0.37500000000000 47.867 > 49 58 Ti 0.00000000000000 0.71051648021913 0.37500000000000 47.867 > 49 59 Ti 0.00000000000000 0.21051648021913 0.87500000000000 47.867 > 49 60 Ti 0.00000000000000 0.71051648021913 0.87500000000000 47.867 > 49 61 Ti 0.00000000000000 0.28948351978087 0.12500000000000 47.867 > 53 62 Ti 0.00000000000000 0.78948351978087 0.12500000000000 47.867 > 53 63 Ti 0.00000000000000 0.28948351978087 0.62500000000000 47.867 > 53 64 Ti 0.00000000000000 0.78948351978087 0.62500000000000 47.867 > 53 65 Cs 0.34471153160455 0.33080553997892 0.12500000000000 132.905 > 65 66 Cs 0.34471153160455 0.83080553997892 0.12500000000000 132.905 > 65 67 Cs 0.34471153160455 0.33080553997892 0.62500000000000 132.905 > 65 68 Cs 0.34471153160455 0.83080553997892 0.62500000000000 132.905 > 65 69 Cs 0.65528846839545 0.16919446002108 0.37500000000000 132.905 > 69 70 Cs 0.65528846839545 0.66919446002108 0.37500000000000 132.905 > 69 71 Cs 0.65528846839545 0.16919446002108 0.87500000000000 132.905 > 69 72 Cs 0.65528846839545 0.66919446002108 0.87500000000000 132.905 > 69 73 Cs 0.34471153160455 0.16919446002108 0.37500000000000 132.905 > 73 74 Cs 0.34471153160455 0.66919446002108 0.37500000000000 132.905 > 73 75 Cs 0.34471153160455 0.16919446002108 0.87500000000000 132.905 > 73 76 Cs 0.34471153160455 0.66919446002108 0.87500000000000 132.905 > 73 77 Cs 0.65528846839545 0.33080553997892 0.12500000000000 132.905 > 77 78 Cs 0.65528846839545 0.83080553997892 0.12500000000000 132.905 > 77 79 Cs 0.65528846839545 0.33080553997892 0.62500000000000 132.905 > 77 80 Cs 0.65528846839545 0.83080553997892 0.62500000000000 132.905 > 77 81 Cs 0.84471153160455 0.08080553997892 0.12500000000000 132.905 > 65 82 Cs 0.84471153160455 0.58080553997892 0.12500000000000 132.905 > 65 83 Cs 0.84471153160455 0.08080553997892 0.62500000000000 132.905 > 65 84 Cs 0.84471153160455 0.58080553997892 0.62500000000000 132.905 > 65 85 Cs 0.15528846839545 0.41919446002108 0.37500000000000 132.905 > 69 86 Cs 0.15528846839545 0.91919446002108 0.37500000000000 132.905 > 69 87 Cs 0.15528846839545 0.41919446002108 0.87500000000000 132.905 > 69 88 Cs 0.15528846839545 0.91919446002108 0.87500000000000 132.905 > 69 89 Cs 0.84471153160455 0.41919446002108 0.37500000000000 132.905 > 73 90 Cs 0.84471153160455 0.91919446002108 0.37500000000000 132.905 > 73 91 Cs 0.84471153160455 0.41919446002108 0.87500000000000 132.905 > 73 92 Cs 0.84471153160455 0.91919446002108 0.87500000000000 132.905 > 73 93 Cs 0.15528846839545 0.08080553997892 0.12500000000000 132.905 > 77 94 Cs 0.15528846839545 0.58080553997892 0.12500000000000 132.905 > 77 95 Cs 0.15528846839545 0.08080553997892 0.62500000000000 132.905 > 77 96 Cs 0.15528846839545 0.58080553997892 0.62500000000000 132.905 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1502979 0.0000000 0.0000000 0.0000000 4.7361077 0.0000000 0.0000000 0.0000000 10.4894693 -------------------------- Born effective charges -------------------------- 1 S -1.7996806 0.0000000 0.0000000 0.0000000 -0.9912244 0.4305334 0.0000000 1.9594234 -5.0617642 2 S -1.7996806 0.0000000 0.0000000 0.0000000 -0.9912244 -0.4305334 0.0000000 -1.9594234 -5.0617642 3 S -0.9997715 0.0000000 0.0000000 0.0000000 -3.4847857 0.0000000 0.0000000 0.0000000 -1.1894039 4 S -0.9997715 0.0000000 0.0000000 0.0000000 -3.4847857 0.0000000 0.0000000 0.0000000 -1.1894039 5 S -1.7996806 0.0000000 0.0000000 0.0000000 -0.9912244 -0.4305334 0.0000000 -1.9594234 -5.0617642 6 S -1.7996806 0.0000000 0.0000000 0.0000000 -0.9912244 0.4305334 0.0000000 1.9594234 -5.0617642 7 Ti 1.7514143 0.0000000 0.0000000 0.0000000 2.4477358 0.0000000 0.0000000 0.0000000 8.7140686 8 Ti 1.7514143 0.0000000 0.0000000 0.0000000 2.4477358 0.0000000 0.0000000 0.0000000 8.7140686 9 Cs 1.4238592 0.4179978 0.0000000 0.2682163 1.5097493 0.0000000 0.0000000 0.0000000 1.2994318 10 Cs 1.4238592 0.4179978 0.0000000 0.2682163 1.5097493 0.0000000 0.0000000 0.0000000 1.2994318 11 Cs 1.4238592 -0.4179978 0.0000000 -0.2682163 1.5097493 0.0000000 0.0000000 0.0000000 1.2994318 12 Cs 1.4238592 -0.4179978 0.0000000 -0.2682163 1.5097493 0.0000000 0.0000000 0.0000000 1.2994318 ---------------------------------------------------------------------------- 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[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000004 (yyy) -0.00000004 (yyy) -0.00000004 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:27:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:27:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.225487705000000 -4.477591715000001 0.000000000000000 b 6.225487705000000 4.477591715000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.466042820000000 Atomic positions (fractional): 1 S 0.37101778108418 0.37101778108418 0.50000000000000 32.065 2 S 0.62898221891581 0.62898221891581 0.00000000000000 32.065 3 S 0.82723896425662 0.17276103574338 0.75000000000000 32.065 4 S 0.17276103574338 0.82723896425662 0.25000000000000 32.065 5 S 0.37101778108418 0.37101778108418 0.00000000000000 32.065 6 S 0.62898221891581 0.62898221891581 0.50000000000000 32.065 7 Ti 0.57896703956173 0.42103296043827 0.75000000000000 47.867 8 Ti 0.42103296043827 0.57896703956173 0.25000000000000 47.867 9 Cs 0.68310045164671 0.00632261156239 0.25000000000000 132.905 10 Cs 0.31689954835329 0.99367738843761 0.75000000000000 132.905 11 Cs 0.00632261156239 0.68310045164671 0.75000000000000 132.905 12 Cs 0.99367738843761 0.31689954835329 0.25000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.450975410000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.910366860000003 0.000000000000000 c 0.000000000000000 0.000000000000000 12.932085640000000 Atomic positions (fractional): 1 S 0.37101778108418 0.00000000000000 0.25000000000000 32.065 > 1 2 S 0.37101778108418 0.50000000000000 0.25000000000000 32.065 > 1 3 S 0.37101778108418 0.00000000000000 0.75000000000000 32.065 > 1 4 S 0.37101778108418 0.50000000000000 0.75000000000000 32.065 > 1 5 S 0.62898221891581 0.00000000000000 0.00000000000000 32.065 > 5 6 S 0.62898221891581 0.50000000000000 0.00000000000000 32.065 > 5 7 S 0.62898221891581 0.00000000000000 0.50000000000000 32.065 > 5 8 S 0.62898221891581 0.50000000000000 0.50000000000000 32.065 > 5 9 S 0.50000000000000 0.33638051787169 0.37500000000000 32.065 > 9 10 S 0.50000000000000 0.83638051787169 0.37500000000000 32.065 > 9 11 S 0.50000000000000 0.33638051787169 0.87500000000000 32.065 > 9 12 S 0.50000000000000 0.83638051787169 0.87500000000000 32.065 > 9 13 S 0.50000000000000 0.16361948212831 0.12500000000000 32.065 > 13 14 S 0.50000000000000 0.66361948212831 0.12500000000000 32.065 > 13 15 S 0.50000000000000 0.16361948212831 0.62500000000000 32.065 > 13 16 S 0.50000000000000 0.66361948212831 0.62500000000000 32.065 > 13 17 S 0.37101778108418 0.00000000000000 0.00000000000000 32.065 > 17 18 S 0.37101778108418 0.50000000000000 0.00000000000000 32.065 > 17 19 S 0.37101778108418 0.00000000000000 0.50000000000000 32.065 > 17 20 S 0.37101778108418 0.50000000000000 0.50000000000000 32.065 > 17 21 S 0.62898221891581 0.00000000000000 0.25000000000000 32.065 > 21 22 S 0.62898221891581 0.50000000000000 0.25000000000000 32.065 > 21 23 S 0.62898221891581 0.00000000000000 0.75000000000000 32.065 > 21 24 S 0.62898221891581 0.50000000000000 0.75000000000000 32.065 > 21 25 S 0.87101778108419 0.25000000000000 0.25000000000000 32.065 > 1 26 S 0.87101778108419 0.75000000000000 0.25000000000000 32.065 > 1 27 S 0.87101778108419 0.25000000000000 0.75000000000000 32.065 > 1 28 S 0.87101778108419 0.75000000000000 0.75000000000000 32.065 > 1 29 S 0.12898221891581 0.25000000000000 0.00000000000000 32.065 > 5 30 S 0.12898221891581 0.75000000000000 0.00000000000000 32.065 > 5 31 S 0.12898221891581 0.25000000000000 0.50000000000000 32.065 > 5 32 S 0.12898221891581 0.75000000000000 0.50000000000000 32.065 > 5 33 S 0.00000000000000 0.08638051787169 0.37500000000000 32.065 > 9 34 S 0.00000000000000 0.58638051787169 0.37500000000000 32.065 > 9 35 S 0.00000000000000 0.08638051787169 0.87500000000000 32.065 > 9 36 S 0.00000000000000 0.58638051787169 0.87500000000000 32.065 > 9 37 S 0.00000000000000 0.41361948212831 0.12500000000000 32.065 > 13 38 S 0.00000000000000 0.91361948212831 0.12500000000000 32.065 > 13 39 S 0.00000000000000 0.41361948212831 0.62500000000000 32.065 > 13 40 S 0.00000000000000 0.91361948212831 0.62500000000000 32.065 > 13 41 S 0.87101778108419 0.25000000000000 0.00000000000000 32.065 > 17 42 S 0.87101778108419 0.75000000000000 0.00000000000000 32.065 > 17 43 S 0.87101778108419 0.25000000000000 0.50000000000000 32.065 > 17 44 S 0.87101778108419 0.75000000000000 0.50000000000000 32.065 > 17 45 S 0.12898221891581 0.25000000000000 0.25000000000000 32.065 > 21 46 S 0.12898221891581 0.75000000000000 0.25000000000000 32.065 > 21 47 S 0.12898221891581 0.25000000000000 0.75000000000000 32.065 > 21 48 S 0.12898221891581 0.75000000000000 0.75000000000000 32.065 > 21 49 Ti 0.50000000000000 0.46051648021913 0.37500000000000 47.867 > 49 50 Ti 0.50000000000000 0.96051648021913 0.37500000000000 47.867 > 49 51 Ti 0.50000000000000 0.46051648021913 0.87500000000000 47.867 > 49 52 Ti 0.50000000000000 0.96051648021913 0.87500000000000 47.867 > 49 53 Ti 0.50000000000000 0.03948351978087 0.12500000000000 47.867 > 53 54 Ti 0.50000000000000 0.53948351978087 0.12500000000000 47.867 > 53 55 Ti 0.50000000000000 0.03948351978087 0.62500000000000 47.867 > 53 56 Ti 0.50000000000000 0.53948351978087 0.62500000000000 47.867 > 53 57 Ti 0.00000000000000 0.21051648021913 0.37500000000000 47.867 > 49 58 Ti 0.00000000000000 0.71051648021913 0.37500000000000 47.867 > 49 59 Ti 0.00000000000000 0.21051648021913 0.87500000000000 47.867 > 49 60 Ti 0.00000000000000 0.71051648021913 0.87500000000000 47.867 > 49 61 Ti 0.00000000000000 0.28948351978087 0.12500000000000 47.867 > 53 62 Ti 0.00000000000000 0.78948351978087 0.12500000000000 47.867 > 53 63 Ti 0.00000000000000 0.28948351978087 0.62500000000000 47.867 > 53 64 Ti 0.00000000000000 0.78948351978087 0.62500000000000 47.867 > 53 65 Cs 0.34471153160455 0.33080553997892 0.12500000000000 132.905 > 65 66 Cs 0.34471153160455 0.83080553997892 0.12500000000000 132.905 > 65 67 Cs 0.34471153160455 0.33080553997892 0.62500000000000 132.905 > 65 68 Cs 0.34471153160455 0.83080553997892 0.62500000000000 132.905 > 65 69 Cs 0.65528846839545 0.16919446002108 0.37500000000000 132.905 > 69 70 Cs 0.65528846839545 0.66919446002108 0.37500000000000 132.905 > 69 71 Cs 0.65528846839545 0.16919446002108 0.87500000000000 132.905 > 69 72 Cs 0.65528846839545 0.66919446002108 0.87500000000000 132.905 > 69 73 Cs 0.34471153160455 0.16919446002108 0.37500000000000 132.905 > 73 74 Cs 0.34471153160455 0.66919446002108 0.37500000000000 132.905 > 73 75 Cs 0.34471153160455 0.16919446002108 0.87500000000000 132.905 > 73 76 Cs 0.34471153160455 0.66919446002108 0.87500000000000 132.905 > 73 77 Cs 0.65528846839545 0.33080553997892 0.12500000000000 132.905 > 77 78 Cs 0.65528846839545 0.83080553997892 0.12500000000000 132.905 > 77 79 Cs 0.65528846839545 0.33080553997892 0.62500000000000 132.905 > 77 80 Cs 0.65528846839545 0.83080553997892 0.62500000000000 132.905 > 77 81 Cs 0.84471153160455 0.08080553997892 0.12500000000000 132.905 > 65 82 Cs 0.84471153160455 0.58080553997892 0.12500000000000 132.905 > 65 83 Cs 0.84471153160455 0.08080553997892 0.62500000000000 132.905 > 65 84 Cs 0.84471153160455 0.58080553997892 0.62500000000000 132.905 > 65 85 Cs 0.15528846839545 0.41919446002108 0.37500000000000 132.905 > 69 86 Cs 0.15528846839545 0.91919446002108 0.37500000000000 132.905 > 69 87 Cs 0.15528846839545 0.41919446002108 0.87500000000000 132.905 > 69 88 Cs 0.15528846839545 0.91919446002108 0.87500000000000 132.905 > 69 89 Cs 0.84471153160455 0.41919446002108 0.37500000000000 132.905 > 73 90 Cs 0.84471153160455 0.91919446002108 0.37500000000000 132.905 > 73 91 Cs 0.84471153160455 0.41919446002108 0.87500000000000 132.905 > 73 92 Cs 0.84471153160455 0.91919446002108 0.87500000000000 132.905 > 73 93 Cs 0.15528846839545 0.08080553997892 0.12500000000000 132.905 > 77 94 Cs 0.15528846839545 0.58080553997892 0.12500000000000 132.905 > 77 95 Cs 0.15528846839545 0.08080553997892 0.62500000000000 132.905 > 77 96 Cs 0.15528846839545 0.58080553997892 0.62500000000000 132.905 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.1502979 0.0000000 0.0000000 0.0000000 4.7361077 0.0000000 0.0000000 0.0000000 10.4894693 -------------------------- Born effective charges -------------------------- 1 S -1.7996806 0.0000000 0.0000000 0.0000000 -0.9912244 0.4305334 0.0000000 1.9594234 -5.0617642 2 S -1.7996806 0.0000000 0.0000000 0.0000000 -0.9912244 -0.4305334 0.0000000 -1.9594234 -5.0617642 3 S -0.9997715 0.0000000 0.0000000 0.0000000 -3.4847857 0.0000000 0.0000000 0.0000000 -1.1894039 4 S -0.9997715 0.0000000 0.0000000 0.0000000 -3.4847857 0.0000000 0.0000000 0.0000000 -1.1894039 5 S -1.7996806 0.0000000 0.0000000 0.0000000 -0.9912244 -0.4305334 0.0000000 -1.9594234 -5.0617642 6 S -1.7996806 0.0000000 0.0000000 0.0000000 -0.9912244 0.4305334 0.0000000 1.9594234 -5.0617642 7 Ti 1.7514143 0.0000000 0.0000000 0.0000000 2.4477358 0.0000000 0.0000000 0.0000000 8.7140686 8 Ti 1.7514143 0.0000000 0.0000000 0.0000000 2.4477358 0.0000000 0.0000000 0.0000000 8.7140686 9 Cs 1.4238592 0.4179978 0.0000000 0.2682163 1.5097493 0.0000000 0.0000000 0.0000000 1.2994318 10 Cs 1.4238592 0.4179978 0.0000000 0.2682163 1.5097493 0.0000000 0.0000000 0.0000000 1.2994318 11 Cs 1.4238592 -0.4179978 0.0000000 -0.2682163 1.5097493 0.0000000 0.0000000 0.0000000 1.2994318 12 Cs 1.4238592 -0.4179978 0.0000000 -0.2682163 1.5097493 0.0000000 0.0000000 0.0000000 1.2994318 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000004 (yyy) -0.00000004 (yyy) -0.00000004 (yyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.58, Number of G-points: 305, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/80) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 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 1.210 ( 0.000 0.000 0.000) 0.000 1.241 ( 0.000 0.000 0.000) 0.000 1.442 ( 0.000 0.000 0.000) 0.000 1.692 ( 0.000 0.000 0.000) 0.000 1.732 ( 0.000 0.000 0.000) 0.000 1.855 ( 0.000 0.000 0.000) 0.000 1.861 ( 0.000 0.000 0.000) 0.000 1.898 ( 0.000 0.000 0.000) 0.000 1.921 ( 0.000 0.000 0.000) 0.000 2.153 ( 0.000 0.000 0.000) 0.000 2.211 ( 0.000 0.000 0.000) 0.000 2.504 ( 0.000 0.000 0.000) 0.000 3.055 ( 0.000 0.000 0.000) 0.000 3.156 ( 0.000 0.000 0.000) 0.000 3.183 ( 0.000 0.000 0.000) 0.000 3.387 ( 0.000 0.000 0.000) 0.000 3.838 ( 0.000 0.000 0.000) 0.000 4.125 ( 0.000 0.000 0.000) 0.000 4.859 ( 0.000 0.000 0.000) 0.000 4.859 ( 0.000 0.000 0.000) 0.000 5.384 ( 0.000 0.000 0.000) 0.000 5.910 ( 0.000 0.000 0.000) 0.000 6.250 ( 0.000 0.000 0.000) 0.000 6.562 ( 0.000 0.000 0.000) 0.000 7.078 ( 0.000 0.000 0.000) 0.000 7.202 ( 0.000 0.000 0.000) 0.000 9.679 ( 0.000 0.000 0.000) 0.000 10.034 ( 0.000 0.000 0.000) 0.000 10.605 ( 0.000 0.000 0.000) 0.000 10.652 ( 0.000 0.000 0.000) 0.000 11.718 ( 0.000 0.000 0.000) 0.000 13.133 ( 0.000 0.000 0.000) 0.000 13.566 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/80) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( 14.406 -10.623 0.000) 17.899 0.367 ( 7.042 -17.202 0.000) 18.587 0.631 ( 12.854 -28.249 0.000) 31.036 1.195 ( 3.223 4.064 0.000) 5.187 1.271 ( 0.813 -3.076 0.000) 3.182 1.421 ( 0.531 3.033 0.000) 3.079 1.637 ( -4.745 4.349 0.000) 6.437 1.709 ( 0.516 3.027 0.000) 3.071 1.807 ( -0.449 5.357 0.000) 5.376 1.847 ( -0.853 0.270 0.000) 0.895 1.909 ( -1.193 -1.993 0.000) 2.323 1.932 ( 0.724 -0.495 0.000) 0.877 2.169 ( -4.510 1.491 0.000) 4.750 2.267 ( 3.448 -7.837 0.000) 8.562 2.645 ( 19.943 13.316 0.000) 23.980 3.058 ( -0.071 -0.182 0.000) 0.196 3.168 ( 0.095 1.501 0.000) 1.504 3.384 ( -0.525 0.081 0.000) 0.531 3.624 ( -15.655 -0.990 0.000) 15.686 3.830 ( 0.143 2.939 0.000) 2.943 4.141 ( 0.331 -1.470 0.000) 1.507 4.858 ( -2.619 -1.596 0.000) 3.067 4.862 ( -0.002 -0.371 0.000) 0.371 5.394 ( 0.674 -0.673 0.000) 0.952 5.906 ( -0.312 0.283 0.000) 0.421 6.240 ( -0.130 1.153 0.000) 1.161 6.562 ( -0.054 -0.086 0.000) 0.102 7.078 ( 0.031 0.005 0.000) 0.031 7.203 ( 0.115 -0.078 0.000) 0.138 9.678 ( 0.136 0.119 0.000) 0.180 10.037 ( 0.445 -0.120 0.000) 0.460 10.607 ( 0.031 -0.045 0.000) 0.054 10.651 ( 0.017 0.211 0.000) 0.212 11.859 ( 15.669 8.925 0.000) 18.033 13.575 ( 1.414 -0.007 0.000) 1.414 13.869 ( -31.246 -20.780 0.000) 37.525 ======================= Grid point 2 (3/80) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 11.699 -5.470 0.000) 12.915 0.698 ( 5.320 -14.957 0.000) 15.875 1.046 ( 2.231 -2.666 0.000) 3.476 1.273 ( 10.940 -13.113 0.000) 17.078 1.347 ( 0.454 -3.815 0.000) 3.842 1.360 ( 1.144 4.404 0.000) 4.550 1.497 ( -5.281 3.367 0.000) 6.264 1.653 ( 0.695 4.702 0.000) 4.753 1.706 ( -3.279 4.819 0.000) 5.829 1.865 ( 1.590 -0.846 0.000) 1.802 1.927 ( -1.748 -2.221 0.000) 2.827 1.967 ( 0.803 -2.447 0.000) 2.576 2.091 ( -4.773 -0.568 0.000) 4.807 2.420 ( 2.620 -6.124 0.000) 6.661 2.643 ( 10.056 9.412 0.000) 13.774 3.044 ( -0.479 1.710 0.000) 1.775 3.156 ( 0.542 0.062 0.000) 0.545 3.374 ( -0.675 0.151 0.000) 0.692 3.415 ( -11.597 6.172 0.000) 13.137 3.782 ( -0.256 2.720 0.000) 2.732 4.169 ( 0.276 -1.396 0.000) 1.423 4.846 ( -3.157 -1.149 0.000) 3.360 4.869 ( -0.006 -0.444 0.000) 0.444 5.416 ( 0.713 -0.980 0.000) 1.212 5.896 ( -0.392 0.358 0.000) 0.531 6.216 ( -0.156 1.492 0.000) 1.500 6.563 ( -0.068 -0.108 0.000) 0.128 7.078 ( 0.044 0.002 0.000) 0.044 7.206 ( 0.138 -0.093 0.000) 0.166 9.678 ( 0.165 0.152 0.000) 0.224 10.046 ( 0.572 -0.155 0.000) 0.593 10.608 ( 0.097 -0.017 0.000) 0.098 10.647 ( 0.021 0.264 0.000) 0.265 11.904 ( 6.420 1.663 0.000) 6.632 13.596 ( 2.379 0.282 0.000) 2.395 13.835 ( -14.749 -8.257 0.000) 16.903 ======================= Grid point 3 (4/80) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 3.656 2.523 0.000) 4.442 0.943 ( 2.328 -8.746 0.000) 9.050 1.061 ( 1.673 -0.921 0.000) 1.910 1.265 ( -0.021 5.385 0.000) 5.385 1.424 ( -2.401 -1.348 0.000) 2.754 1.441 ( 0.550 -4.520 0.000) 4.554 1.555 ( 2.199 0.726 0.000) 2.316 1.580 ( 0.191 4.414 0.000) 4.418 1.635 ( 1.541 -4.399 0.000) 4.661 1.882 ( -0.063 0.072 0.000) 0.096 1.938 ( -0.849 -0.999 0.000) 1.312 1.939 ( -2.470 2.064 0.000) 3.219 2.203 ( 2.454 -11.255 0.000) 11.519 2.504 ( 4.926 2.041 0.000) 5.333 2.555 ( -1.682 6.282 0.000) 6.503 3.010 ( -0.289 1.255 0.000) 1.288 3.169 ( 0.346 -0.430 0.000) 0.552 3.223 ( -5.185 3.547 0.000) 6.282 3.366 ( -0.328 0.110 0.000) 0.346 3.747 ( -0.091 1.107 0.000) 1.111 4.188 ( 0.100 -0.543 0.000) 0.552 4.830 ( -1.360 -0.283 0.000) 1.390 4.875 ( -0.004 -0.192 0.000) 0.192 5.435 ( 0.272 -0.472 0.000) 0.545 5.888 ( -0.176 0.161 0.000) 0.238 6.196 ( -0.083 0.676 0.000) 0.681 6.564 ( -0.030 -0.048 0.000) 0.057 7.079 ( 0.021 -0.001 0.000) 0.021 7.209 ( 0.060 -0.040 0.000) 0.072 9.677 ( 0.072 0.069 0.000) 0.099 10.053 ( 0.261 -0.071 0.000) 0.271 10.609 ( 0.046 -0.008 0.000) 0.046 10.644 ( 0.009 0.118 0.000) 0.118 11.941 ( 1.931 0.062 0.000) 1.932 13.615 ( 1.467 0.299 0.000) 1.497 13.804 ( -5.227 -2.561 0.000) 5.821 ======================= Grid point 8 (5/80) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( 15.163 -0.000 0.000) 15.163 0.355 ( 14.980 -0.000 0.000) 14.980 0.736 ( 30.644 -0.000 0.000) 30.644 1.250 ( 2.113 -0.000 0.000) 2.113 1.261 ( 1.658 -0.000 0.000) 1.658 1.456 ( 1.217 -0.000 0.000) 1.217 1.589 ( -8.100 0.000 0.000) 8.100 1.742 ( 0.761 -0.000 0.000) 0.761 1.809 ( -6.953 0.000 0.000) 6.953 1.845 ( 1.181 -0.000 0.000) 1.181 1.870 ( -2.428 0.000 0.000) 2.428 1.985 ( 2.363 -0.000 0.000) 2.363 2.144 ( -4.832 0.000 0.000) 4.832 2.244 ( 5.125 -0.000 0.000) 5.125 3.055 ( 0.085 -0.000 0.000) 0.085 3.121 ( -2.822 0.000 0.000) 2.822 3.182 ( -0.005 0.000 0.000) 0.005 3.252 ( -4.651 0.000 0.000) 4.651 3.374 ( -1.091 0.000 0.000) 1.091 3.837 ( -2.288 0.000 0.000) 2.288 4.121 ( -0.356 0.000 0.000) 0.356 4.859 ( -0.000 0.000 0.000) 0.000 4.874 ( 1.196 -0.000 0.000) 1.196 5.375 ( -0.694 0.000 0.000) 0.694 5.903 ( -0.619 0.000 0.000) 0.619 6.246 ( -0.333 0.000 0.000) 0.333 6.561 ( -0.107 0.000 0.000) 0.107 7.078 ( 0.057 -0.000 0.000) 0.057 7.205 ( 0.230 -0.000 0.000) 0.230 9.682 ( 0.242 -0.000 0.000) 0.242 10.047 ( 1.090 -0.000 0.000) 1.090 10.606 ( 0.092 -0.000 0.000) 0.092 10.653 ( 0.034 -0.000 0.000) 0.034 12.282 ( -2.955 0.000 0.000) 2.955 13.125 ( -0.625 0.000 0.000) 0.625 13.609 ( 3.478 -0.000 0.000) 3.478 ======================= Grid point 9 (6/80) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 11.375 -8.758 0.000) 14.355 0.628 ( 12.022 -11.157 0.000) 16.402 1.084 ( 16.415 -1.418 0.000) 16.476 1.273 ( 2.140 -2.681 0.000) 3.430 1.303 ( 1.791 -2.514 0.000) 3.087 1.445 ( 1.476 3.454 0.000) 3.756 1.468 ( -4.069 2.499 0.000) 4.775 1.718 ( -6.180 1.084 0.000) 6.275 1.725 ( 0.711 3.037 0.000) 3.119 1.858 ( -3.152 -2.463 0.000) 4.000 1.887 ( 3.753 -0.990 0.000) 3.882 1.976 ( 2.441 1.963 0.000) 3.133 2.065 ( -3.580 2.798 0.000) 4.543 2.348 ( 2.689 -5.700 0.000) 6.302 2.928 ( 4.457 12.111 0.000) 12.905 3.055 ( -0.174 0.413 0.000) 0.448 3.173 ( 0.304 0.934 0.000) 0.982 3.271 ( -13.670 -3.764 0.000) 14.178 3.362 ( -1.249 -0.239 0.000) 1.272 3.796 ( -2.670 1.210 0.000) 2.932 4.138 ( -0.451 -2.232 0.000) 2.277 4.851 ( 1.365 3.118 0.000) 3.403 4.862 ( -0.003 -0.364 0.000) 0.364 5.387 ( -0.940 -2.001 0.000) 2.210 5.893 ( -0.696 0.121 0.000) 0.706 6.234 ( -0.368 0.899 0.000) 0.971 6.560 ( -0.119 -0.114 0.000) 0.165 7.079 ( 0.062 0.014 0.000) 0.064 7.208 ( 0.255 -0.011 0.000) 0.256 9.683 ( 0.259 0.171 0.000) 0.311 10.059 ( 1.297 0.290 0.000) 1.329 10.609 ( 0.166 -0.139 0.000) 0.217 10.651 ( 0.038 0.221 0.000) 0.224 12.094 ( 4.030 11.485 0.000) 12.171 13.354 ( -11.796 -20.011 0.000) 23.229 13.669 ( 4.300 -1.895 0.000) 4.699 ======================= Grid point 10 (7/80) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 2.438 3.167 0.000) 3.997 0.852 ( 7.457 -8.875 0.000) 11.592 1.092 ( 1.938 1.360 0.000) 2.367 1.292 ( -7.133 -5.302 0.000) 8.888 1.356 ( 0.305 2.624 0.000) 2.641 1.393 ( 1.315 0.185 0.000) 1.328 1.602 ( 2.470 -0.881 0.000) 2.623 1.647 ( 7.450 -0.859 0.000) 7.499 1.664 ( 0.085 5.175 0.000) 5.176 1.878 ( -2.249 -3.905 0.000) 4.506 1.914 ( 2.074 1.015 0.000) 2.309 1.981 ( 1.102 4.876 0.000) 4.999 2.066 ( 2.889 -8.126 0.000) 8.624 2.459 ( 0.529 -5.195 0.000) 5.222 2.767 ( -0.379 12.866 0.000) 12.872 3.030 ( -0.638 1.793 0.000) 1.903 3.157 ( -8.510 -1.187 0.000) 8.592 3.172 ( 0.771 0.021 0.000) 0.771 3.355 ( -0.896 -0.504 0.000) 1.028 3.747 ( -2.538 0.865 0.000) 2.681 4.168 ( -0.392 -1.820 0.000) 1.862 4.830 ( 1.284 1.110 0.000) 1.697 4.869 ( -0.009 -0.443 0.000) 0.443 5.407 ( -1.187 -1.891 0.000) 2.233 5.885 ( -0.480 -0.016 0.000) 0.480 6.213 ( -0.093 1.249 0.000) 1.253 6.562 ( -0.080 -0.172 0.000) 0.189 7.079 ( 0.037 0.031 0.000) 0.049 7.210 ( 0.178 0.048 0.000) 0.184 9.682 ( 0.158 0.286 0.000) 0.327 10.065 ( 0.973 0.599 0.000) 1.143 10.613 ( 0.264 0.050 0.000) 0.268 10.647 ( 0.026 0.285 0.000) 0.286 12.014 ( 2.729 4.964 0.000) 5.665 13.460 ( -9.992 -10.635 0.000) 14.593 13.763 ( 4.698 -3.174 0.000) 5.670 ======================= Grid point 11 (8/80) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( -8.477 3.981 0.000) 9.365 1.027 ( 4.793 -2.054 0.000) 5.215 1.101 ( 1.231 3.703 0.000) 3.902 1.238 ( -2.573 5.514 0.000) 6.085 1.356 ( -1.716 -6.602 0.000) 6.822 1.462 ( 1.206 -3.484 0.000) 3.686 1.549 ( -1.002 -0.240 0.000) 1.030 1.572 ( -0.856 5.091 0.000) 5.163 1.741 ( 4.532 4.840 0.000) 6.630 1.905 ( -1.298 1.485 0.000) 1.972 1.922 ( -0.474 -3.193 0.000) 3.228 1.979 ( 8.047 0.958 0.000) 8.104 2.238 ( 0.438 -7.269 0.000) 7.282 2.422 ( -7.654 7.900 0.000) 10.999 2.602 ( 2.034 3.684 0.000) 4.208 3.003 ( -0.297 0.469 0.000) 0.555 3.166 ( 0.065 -6.444 0.000) 6.444 3.177 ( 0.309 0.502 0.000) 0.590 3.359 ( -0.224 -0.776 0.000) 0.808 3.719 ( -1.934 -0.785 0.000) 2.087 4.184 ( -0.342 -0.709 0.000) 0.787 4.849 ( 2.327 -0.770 0.000) 2.451 4.875 ( -0.007 -0.204 0.000) 0.204 5.416 ( -1.553 -1.074 0.000) 1.888 5.884 ( -0.130 -0.311 0.000) 0.337 6.198 ( 0.220 0.592 0.000) 0.631 6.563 ( -0.020 -0.128 0.000) 0.129 7.079 ( -0.002 0.041 0.000) 0.041 7.210 ( 0.057 0.131 0.000) 0.142 9.679 ( 0.021 0.233 0.000) 0.234 10.061 ( 0.384 0.808 0.000) 0.895 10.613 ( 0.233 0.244 0.000) 0.337 10.644 ( 0.008 0.143 0.000) 0.143 11.966 ( 0.331 3.786 0.000) 3.800 13.498 ( -6.378 -6.511 0.000) 9.115 13.873 ( 5.823 -2.954 0.000) 6.530 ======================= Grid point 12 (9/80) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( -8.287 -0.281 0.000) 8.292 0.916 ( -0.290 15.407 0.000) 15.409 1.033 ( -0.694 2.137 0.000) 2.247 1.253 ( -0.612 -6.566 0.000) 6.595 1.430 ( -0.581 -5.509 0.000) 5.540 1.439 ( 0.270 6.536 0.000) 6.542 1.481 ( -1.982 14.538 0.000) 14.672 1.567 ( -0.630 -4.914 0.000) 4.954 1.721 ( 5.324 -0.723 0.000) 5.373 1.860 ( -2.412 1.635 0.000) 2.914 1.955 ( 0.454 -0.607 0.000) 0.758 2.030 ( 2.905 4.280 0.000) 5.173 2.176 ( 1.720 4.523 0.000) 4.839 2.360 ( -6.396 -5.694 0.000) 8.564 2.556 ( -0.740 4.725 0.000) 4.782 3.014 ( 0.095 -1.922 0.000) 1.924 3.163 ( -0.134 1.143 0.000) 1.151 3.346 ( 3.716 -11.818 0.000) 12.389 3.372 ( 0.162 -0.744 0.000) 0.761 3.731 ( -0.876 -2.642 0.000) 2.783 4.182 ( -0.248 0.546 0.000) 0.600 4.875 ( 0.000 0.180 0.000) 0.180 4.898 ( 3.108 -0.820 0.000) 3.214 5.406 ( -1.584 -0.069 0.000) 1.586 5.891 ( 0.083 -0.537 0.000) 0.543 6.201 ( 0.218 -0.564 0.000) 0.604 6.565 ( 0.016 -0.015 0.000) 0.022 7.078 ( -0.018 0.031 0.000) 0.036 7.208 ( -0.022 0.181 0.000) 0.182 9.676 ( -0.051 0.065 0.000) 0.082 10.050 ( -0.018 0.746 0.000) 0.746 10.610 ( 0.086 0.278 0.000) 0.291 10.644 ( -0.004 -0.097 0.000) 0.097 11.892 ( -1.628 4.473 0.000) 4.760 13.528 ( -2.798 -3.801 0.000) 4.720 13.988 ( 6.120 -2.728 0.000) 6.700 ======================= Grid point 13 (10/80) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 0.000 9.703 0.000) 9.703 0.633 ( 0.000 18.674 0.000) 18.674 1.075 ( -0.000 -6.419 0.000) 6.419 1.078 ( 0.000 29.740 0.000) 29.740 1.336 ( 0.000 3.907 0.000) 3.907 1.352 ( -0.000 -3.687 0.000) 3.687 1.545 ( -0.000 -8.018 0.000) 8.018 1.643 ( -0.000 -4.632 0.000) 4.632 1.802 ( 0.000 1.600 0.000) 1.600 1.816 ( -0.000 -3.425 0.000) 3.425 1.948 ( 0.000 1.674 0.000) 1.674 1.963 ( 0.000 3.334 0.000) 3.334 2.200 ( -0.000 -0.571 0.000) 0.571 2.350 ( 0.000 2.408 0.000) 2.408 2.467 ( 0.000 2.215 0.000) 2.215 3.050 ( -0.000 -1.675 0.000) 1.675 3.150 ( -0.000 -0.114 0.000) 0.114 3.383 ( -0.000 -0.406 0.000) 0.406 3.574 ( -0.000 -12.300 0.000) 12.300 3.775 ( -0.000 -3.166 0.000) 3.166 4.163 ( 0.000 1.515 0.000) 1.515 4.869 ( 0.000 0.443 0.000) 0.443 4.918 ( 0.000 1.377 0.000) 1.377 5.391 ( 0.000 0.340 0.000) 0.340 5.901 ( -0.000 -0.522 0.000) 0.522 6.219 ( -0.000 -1.406 0.000) 1.406 6.564 ( 0.000 0.080 0.000) 0.080 7.078 ( 0.000 0.008 0.000) 0.008 7.205 ( 0.000 0.159 0.000) 0.159 9.676 ( -0.000 -0.090 0.000) 0.090 10.040 ( 0.000 0.458 0.000) 0.458 10.607 ( 0.000 0.124 0.000) 0.124 10.647 ( -0.000 -0.255 0.000) 0.255 11.801 ( 0.000 4.643 0.000) 4.643 13.554 ( -0.000 -1.460 0.000) 1.460 14.081 ( -0.000 -2.823 0.000) 2.823 ======================= Grid point 16 (11/80) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 12.286 -0.000 0.000) 12.286 0.692 ( 15.910 -0.000 0.000) 15.910 1.203 ( -6.972 0.000 0.000) 6.972 1.292 ( 9.604 -0.000 0.000) 9.604 1.306 ( 1.954 -0.000 0.000) 1.954 1.442 ( -3.735 0.000 0.000) 3.735 1.496 ( 2.081 -0.000 0.000) 2.081 1.678 ( 3.423 -0.000 0.000) 3.423 1.757 ( 0.421 -0.000 0.000) 0.421 1.792 ( -4.077 0.000 0.000) 4.077 1.927 ( 5.574 -0.000 0.000) 5.574 2.007 ( -2.142 0.000 0.000) 2.142 2.087 ( 3.018 -0.000 0.000) 3.018 2.319 ( 0.872 -0.000 0.000) 0.872 3.043 ( -3.466 0.000 0.000) 3.466 3.059 ( 0.233 -0.000 0.000) 0.233 3.078 ( -10.774 0.000 0.000) 10.774 3.182 ( -0.001 0.000 0.000) 0.001 3.343 ( -1.470 0.000 0.000) 1.470 3.771 ( -3.049 0.000 0.000) 3.049 4.110 ( -0.484 0.000 0.000) 0.484 4.859 ( 0.004 -0.000 0.000) 0.004 4.906 ( 1.446 -0.000 0.000) 1.446 5.358 ( -0.697 0.000 0.000) 0.697 5.886 ( -0.769 0.000 0.000) 0.769 6.235 ( -0.545 0.000 0.000) 0.545 6.558 ( -0.130 0.000 0.000) 0.130 7.080 ( 0.065 -0.000 0.000) 0.065 7.211 ( 0.281 -0.000 0.000) 0.281 9.688 ( 0.284 -0.000 0.000) 0.284 10.079 ( 1.534 -0.000 0.000) 1.534 10.609 ( 0.188 -0.000 0.000) 0.188 10.654 ( 0.042 -0.000 0.000) 0.042 12.200 ( -3.706 0.000 0.000) 3.706 13.108 ( -0.774 0.000 0.000) 0.774 13.704 ( 4.199 -0.000 0.000) 4.199 ======================= Grid point 17 (12/80) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 8.696 -4.639 0.000) 9.856 0.909 ( 10.021 -1.084 0.000) 10.079 1.137 ( -7.056 -0.401 0.000) 7.067 1.151 ( -3.558 4.596 0.000) 5.812 1.343 ( 1.395 -1.989 0.000) 2.429 1.478 ( 1.081 4.813 0.000) 4.933 1.510 ( -6.132 -6.516 0.000) 8.948 1.734 ( 0.002 3.217 0.000) 3.217 1.780 ( -3.085 -3.891 0.000) 4.966 1.787 ( 13.054 0.923 0.000) 13.087 1.954 ( -0.878 2.530 0.000) 2.678 2.019 ( 4.850 -2.590 0.000) 5.498 2.111 ( 7.678 4.281 0.000) 8.790 2.375 ( 0.402 -5.805 0.000) 5.819 2.873 ( -10.230 6.743 0.000) 12.252 3.037 ( -4.851 -2.648 0.000) 5.527 3.051 ( -0.155 1.351 0.000) 1.360 3.181 ( 0.387 0.068 0.000) 0.393 3.333 ( -1.120 -0.656 0.000) 1.298 3.729 ( -2.590 0.956 0.000) 2.761 4.126 ( -0.517 -2.239 0.000) 2.297 4.862 ( -0.001 -0.352 0.000) 0.352 4.890 ( 1.541 3.200 0.000) 3.552 5.365 ( -0.779 -1.549 0.000) 1.734 5.878 ( -0.554 -0.087 0.000) 0.561 6.225 ( -0.386 0.546 0.000) 0.668 6.558 ( -0.092 -0.151 0.000) 0.177 7.080 ( 0.043 0.034 0.000) 0.055 7.213 ( 0.203 0.063 0.000) 0.212 9.689 ( 0.189 0.266 0.000) 0.327 10.090 ( 1.191 0.692 0.000) 1.377 10.614 ( 0.203 -0.217 0.000) 0.297 10.652 ( 0.031 0.232 0.000) 0.234 12.116 ( -0.760 4.771 0.000) 4.831 13.191 ( -3.757 -9.921 0.000) 10.609 13.767 ( 3.580 -2.309 0.000) 4.261 ======================= Grid point 18 (13/80) ======================= q-point: ( 0.57 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( -5.907 13.777 0.000) 14.990 1.001 ( 4.374 -6.133 0.000) 7.533 1.133 ( -1.593 -1.716 0.000) 2.342 1.277 ( 8.178 -6.792 0.000) 10.631 1.349 ( -0.826 7.877 0.000) 7.920 1.415 ( 0.576 -2.094 0.000) 2.172 1.476 ( -7.594 -2.113 0.000) 7.883 1.660 ( -0.164 5.670 0.000) 5.672 1.838 ( -0.986 -5.707 0.000) 5.792 1.863 ( 4.404 3.222 0.000) 5.457 1.910 ( -0.850 1.264 0.000) 1.523 2.092 ( 4.303 0.623 0.000) 4.348 2.167 ( 5.206 -1.834 0.000) 5.520 2.448 ( -0.519 1.611 0.000) 1.693 2.662 ( -5.726 4.159 0.000) 7.077 3.019 ( -0.299 1.860 0.000) 1.884 3.058 ( -1.384 -5.082 0.000) 5.267 3.187 ( 0.397 0.118 0.000) 0.414 3.339 ( -0.437 -1.159 0.000) 1.239 3.692 ( -1.597 0.339 0.000) 1.632 4.157 ( -0.352 -2.034 0.000) 2.064 4.867 ( 1.214 1.020 0.000) 1.586 4.869 ( -0.005 -0.437 0.000) 0.437 5.381 ( -0.753 -1.410 0.000) 1.598 5.877 ( -0.210 -0.320 0.000) 0.383 6.211 ( -0.042 0.768 0.000) 0.769 6.560 ( -0.034 -0.224 0.000) 0.226 7.080 ( 0.011 0.064 0.000) 0.065 7.213 ( 0.081 0.152 0.000) 0.172 9.684 ( 0.059 0.407 0.000) 0.411 10.084 ( 0.505 1.189 0.000) 1.292 10.618 ( 0.163 0.003 0.000) 0.163 10.648 ( 0.012 0.301 0.000) 0.301 12.043 ( 0.316 4.505 0.000) 4.516 13.304 ( -3.366 -9.510 0.000) 10.088 13.856 ( 2.473 -4.317 0.000) 4.975 ======================= Grid point 19 (14/80) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( 0.000 4.963 0.000) 4.963 1.110 ( 0.000 4.988 0.000) 4.988 1.135 ( -0.000 -7.185 0.000) 7.185 1.157 ( 0.000 13.644 0.000) 13.644 1.349 ( -0.000 -2.093 0.000) 2.093 1.483 ( -0.000 -4.785 0.000) 4.785 1.540 ( -0.000 -6.229 0.000) 6.229 1.555 ( 0.000 7.063 0.000) 7.063 1.801 ( 0.000 6.362 0.000) 6.362 1.881 ( 0.000 2.223 0.000) 2.223 1.917 ( -0.000 -4.206 0.000) 4.206 2.120 ( 0.000 0.912 0.000) 0.912 2.239 ( -0.000 -4.096 0.000) 4.096 2.291 ( 0.000 10.778 0.000) 10.778 2.617 ( 0.000 2.291 0.000) 2.291 2.999 ( 0.000 0.139 0.000) 0.139 3.178 ( -0.000 -10.346 0.000) 10.346 3.181 ( 0.000 0.931 0.000) 0.931 3.356 ( -0.000 -1.208 0.000) 1.208 3.691 ( -0.000 -1.409 0.000) 1.409 4.179 ( -0.000 -0.816 0.000) 0.816 4.874 ( -0.000 -0.208 0.000) 0.208 4.886 ( -0.000 -1.944 0.000) 1.944 5.391 ( -0.000 -0.583 0.000) 0.583 5.883 ( -0.000 -0.522 0.000) 0.522 6.201 ( 0.000 0.408 0.000) 0.408 6.563 ( -0.000 -0.163 0.000) 0.163 7.079 ( 0.000 0.062 0.000) 0.062 7.211 ( 0.000 0.205 0.000) 0.205 9.679 ( 0.000 0.310 0.000) 0.310 10.067 ( 0.000 1.188 0.000) 1.188 10.616 ( 0.000 0.306 0.000) 0.306 10.644 ( 0.000 0.155 0.000) 0.155 11.967 ( 0.000 5.183 0.000) 5.183 13.420 ( -0.000 -7.323 0.000) 7.323 13.950 ( -0.000 -5.038 0.000) 5.038 ======================= Grid point 24 (15/80) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 5.494 -0.000 0.000) 5.494 1.015 ( 6.606 -0.000 0.000) 6.606 1.058 ( 0.859 -0.000 0.000) 0.859 1.196 ( -6.280 0.000 0.000) 6.280 1.335 ( -6.208 0.000 0.000) 6.208 1.339 ( 0.781 -0.000 0.000) 0.781 1.538 ( 1.202 -0.000 0.000) 1.202 1.707 ( -2.571 0.000 0.000) 2.571 1.760 ( -0.078 0.000 0.000) 0.078 1.906 ( 4.922 -0.000 0.000) 4.922 1.963 ( -0.582 0.000 0.000) 0.582 2.067 ( 5.314 -0.000 0.000) 5.314 2.286 ( -2.821 0.000 0.000) 2.821 2.321 ( 17.715 -0.000 0.000) 17.715 2.753 ( -17.375 0.000 0.000) 17.375 2.984 ( -1.386 0.000 0.000) 1.386 3.064 ( 0.167 -0.000 0.000) 0.167 3.182 ( 0.002 -0.000 0.000) 0.002 3.316 ( -0.712 0.000 0.000) 0.712 3.717 ( -1.336 0.000 0.000) 1.336 4.101 ( -0.237 0.000 0.000) 0.237 4.859 ( 0.003 -0.000 0.000) 0.003 4.932 ( 0.630 -0.000 0.000) 0.630 5.347 ( -0.239 0.000 0.000) 0.239 5.872 ( -0.341 0.000 0.000) 0.341 6.224 ( -0.295 0.000 0.000) 0.295 6.556 ( -0.057 0.000 0.000) 0.057 7.081 ( 0.027 -0.000 0.000) 0.027 7.216 ( 0.123 -0.000 0.000) 0.123 9.693 ( 0.119 -0.000 0.000) 0.119 10.108 ( 0.755 -0.000 0.000) 0.755 10.613 ( 0.111 -0.000 0.000) 0.111 10.655 ( 0.019 -0.000 0.000) 0.019 12.133 ( -1.680 0.000 0.000) 1.680 13.094 ( -0.343 0.000 0.000) 0.343 13.778 ( 1.834 -0.000 0.000) 1.834 ======================= Grid point 25 (16/80) ======================= q-point: (-0.43 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 0.000 13.396 0.000) 13.396 0.949 ( -0.000 -3.535 0.000) 3.535 1.081 ( -0.000 -0.564 0.000) 0.564 1.203 ( -0.000 -9.715 0.000) 9.715 1.359 ( -0.000 -1.828 0.000) 1.828 1.374 ( -0.000 -4.386 0.000) 4.386 1.489 ( 0.000 6.155 0.000) 6.155 1.733 ( 0.000 3.261 0.000) 3.261 1.740 ( -0.000 -5.094 0.000) 5.094 1.915 ( 0.000 1.104 0.000) 1.104 1.943 ( 0.000 2.365 0.000) 2.365 2.106 ( -0.000 -0.463 0.000) 0.463 2.232 ( 0.000 3.097 0.000) 3.097 2.513 ( 0.000 1.762 0.000) 1.762 2.584 ( -0.000 -2.963 0.000) 2.963 2.993 ( -0.000 -2.084 0.000) 2.084 3.049 ( 0.000 1.837 0.000) 1.837 3.187 ( -0.000 -0.382 0.000) 0.382 3.318 ( -0.000 -0.836 0.000) 0.836 3.697 ( 0.000 1.199 0.000) 1.199 4.119 ( -0.000 -2.111 0.000) 2.111 4.862 ( -0.000 -0.345 0.000) 0.345 4.909 ( 0.000 2.737 0.000) 2.737 5.356 ( -0.000 -1.161 0.000) 1.161 5.871 ( -0.000 -0.181 0.000) 0.181 6.220 ( 0.000 0.367 0.000) 0.367 6.557 ( -0.000 -0.167 0.000) 0.167 7.081 ( 0.000 0.046 0.000) 0.046 7.216 ( 0.000 0.094 0.000) 0.094 9.691 ( 0.000 0.311 0.000) 0.311 10.105 ( 0.000 0.870 0.000) 0.870 10.616 ( -0.000 -0.258 0.000) 0.258 10.653 ( 0.000 0.237 0.000) 0.237 12.102 ( 0.000 2.635 0.000) 2.635 13.151 ( -0.000 -6.810 0.000) 6.810 13.811 ( -0.000 -2.719 0.000) 2.719 ======================= Grid point 51 (17/80) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.230 ( 0.000 0.000 13.814) 13.814 0.408 ( 0.000 0.000 20.793) 20.793 0.716 ( 0.000 0.000 32.657) 32.657 1.223 ( 0.000 0.000 1.098) 1.098 1.267 ( 0.000 0.000 2.575) 2.575 1.422 ( 0.000 0.000 -1.846) 1.846 1.715 ( 0.000 0.000 2.206) 2.206 1.731 ( 0.000 0.000 -0.081) 0.081 1.833 ( 0.000 0.000 -2.039) 2.039 1.871 ( 0.000 0.000 0.961) 0.961 1.888 ( 0.000 0.000 -3.077) 3.077 2.036 ( 0.000 0.000 6.569) 6.569 2.151 ( 0.000 0.000 -0.287) 0.287 2.205 ( 0.000 0.000 0.597) 0.597 2.479 ( 0.000 0.000 -2.535) 2.535 3.128 ( 0.000 0.000 -2.346) 2.346 3.211 ( 0.000 0.000 15.393) 15.393 3.212 ( 0.000 0.000 2.598) 2.598 3.452 ( 0.000 0.000 5.778) 5.778 3.860 ( 0.000 0.000 2.741) 2.741 4.122 ( 0.000 0.000 -0.532) 0.532 4.559 ( 0.000 0.000 -15.629) 15.629 5.157 ( 0.000 0.000 14.081) 14.081 5.215 ( 0.000 0.000 -15.525) 15.525 5.924 ( 0.000 0.000 0.888) 0.888 6.187 ( 0.000 0.000 -6.126) 6.126 7.222 ( 0.000 0.000 13.828) 13.828 7.409 ( 0.000 0.000 19.459) 19.459 9.606 ( 0.000 0.000 -6.970) 6.970 10.013 ( 0.000 0.000 -1.914) 1.914 10.437 ( 0.000 0.000 -11.943) 11.943 10.754 ( 0.000 0.000 5.459) 5.459 11.193 ( 0.000 0.000 3.501) 3.501 11.574 ( 0.000 0.000 -14.656) 14.656 13.131 ( 0.000 0.000 -0.148) 0.148 13.530 ( 0.000 0.000 -3.706) 3.706 ======================= Grid point 52 (18/80) ======================= q-point: ( 0.14 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.430 ( 16.017 -6.106 7.097) 18.552 0.543 ( 4.452 -11.707 13.321) 18.285 0.909 ( 3.193 -17.331 22.226) 28.365 1.208 ( 2.732 3.186 1.687) 4.524 1.298 ( 2.257 -2.228 2.762) 4.205 1.392 ( 0.583 4.201 -2.688) 5.021 1.645 ( -5.170 4.796 0.944) 7.115 1.698 ( 0.400 3.862 -1.117) 4.040 1.789 ( -1.894 2.041 -0.643) 2.857 1.849 ( 0.679 1.152 0.925) 1.626 1.902 ( -0.170 -1.301 -1.767) 2.201 2.049 ( -1.501 -2.444 8.241) 8.726 2.161 ( -5.607 0.681 0.518) 5.672 2.256 ( 3.433 -7.354 -0.937) 8.169 2.509 ( 6.832 2.293 -5.372) 8.989 3.097 ( -1.281 3.172 -2.973) 4.532 3.229 ( 0.379 -1.246 7.826) 7.933 3.247 ( -0.734 -4.857 5.372) 7.279 3.446 ( -0.120 0.599 5.514) 5.548 3.845 ( -0.296 1.442 3.282) 3.597 4.130 ( -0.158 -1.059 -0.841) 1.361 4.509 ( -0.668 5.401 -14.325) 15.323 5.125 ( 0.805 3.762 13.212) 13.760 5.216 ( -0.289 -0.352 -15.430) 15.437 5.924 ( -0.280 -0.208 1.252) 1.300 6.177 ( -0.191 1.118 -6.208) 6.310 7.229 ( 0.498 -0.564 14.708) 14.727 7.412 ( 0.319 -0.119 19.598) 19.601 9.605 ( -0.061 0.285 -6.837) 6.843 9.814 ( -39.108 57.709 77.713) 104.399 10.063 ( -5.837 11.507 16.589) 21.016 10.436 ( -0.010 0.080 -11.962) 11.963 10.760 ( -0.472 0.129 5.973) 5.993 11.685 ( 12.065 4.779 -16.947) 21.344 13.470 ( -7.759 -24.961 -19.562) 32.648 13.539 ( 1.773 -0.007 -3.821) 4.212 ======================= Grid point 53 (19/80) ======================= q-point: ( 0.29 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 11.856 -2.925 4.072) 12.872 0.809 ( 5.788 -12.510 7.347) 15.620 1.095 ( 0.272 0.347 4.661) 4.682 1.274 ( 1.663 -2.766 -0.755) 3.314 1.324 ( 1.384 0.093 -1.568) 2.093 1.411 ( 7.086 -6.817 6.234) 11.643 1.512 ( -4.983 2.624 1.307) 5.781 1.639 ( 0.892 3.839 -1.704) 4.294 1.705 ( -4.274 3.669 0.209) 5.637 1.876 ( 1.976 -1.287 1.329) 2.707 1.925 ( 0.156 -1.893 -1.384) 2.350 2.071 ( -4.110 -0.610 9.405) 10.282 2.089 ( -2.728 -2.626 1.543) 4.088 2.398 ( 2.192 -5.634 -2.117) 6.405 2.525 ( 4.985 5.168 -7.614) 10.466 3.011 ( -1.840 4.725 -4.577) 6.831 3.255 ( 0.836 -1.088 9.116) 9.219 3.304 ( -2.586 -3.662 3.332) 5.585 3.433 ( -0.156 0.800 5.022) 5.088 3.816 ( -0.277 1.539 4.408) 4.677 4.146 ( -0.234 -1.091 -1.790) 2.109 4.403 ( 0.014 6.111 -14.236) 15.493 5.080 ( 0.984 2.771 10.368) 10.776 5.219 ( -0.264 -0.474 -15.584) 15.593 5.923 ( -0.351 -0.013 1.893) 1.925 6.153 ( -0.261 1.365 -6.279) 6.430 7.252 ( 1.093 -1.179 16.924) 17.000 7.418 ( 0.371 -0.137 19.910) 19.914 8.608 ( -24.231 34.518 115.120) 122.602 9.604 ( 0.082 0.195 -7.104) 7.107 10.036 ( 0.488 0.144 -0.672) 0.843 10.434 ( -0.017 0.088 -12.011) 12.011 10.755 ( -0.055 0.235 5.454) 5.459 11.738 ( 5.459 0.975 -16.752) 17.646 13.559 ( 1.622 -0.254 -3.850) 4.186 13.645 ( -8.078 -10.488 -14.734) 19.807 ======================= Grid point 54 (20/80) ======================= q-point: ( 0.43 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 3.304 2.834 1.354) 4.559 1.035 ( 2.770 -8.582 5.752) 10.696 1.106 ( 1.756 -0.970 4.907) 5.301 1.210 ( 0.094 5.190 -3.872) 6.476 1.401 ( 0.038 -2.695 -0.861) 2.830 1.446 ( -0.613 -0.356 -2.067) 2.185 1.528 ( -0.119 2.523 -1.697) 3.043 1.604 ( -1.745 2.904 0.509) 3.426 1.687 ( 3.106 -5.798 5.143) 8.350 1.891 ( -0.884 0.514 0.767) 1.278 1.938 ( -0.861 0.396 0.219) 0.973 2.047 ( -0.996 -1.430 9.560) 9.717 2.175 ( 1.531 -7.040 -0.142) 7.206 2.445 ( 1.685 8.008 -6.727) 10.594 2.478 ( -0.859 -2.694 -3.725) 4.676 2.933 ( -0.836 2.261 -5.779) 6.262 3.278 ( 0.823 -0.391 10.686) 10.725 3.306 ( -1.964 -0.692 7.924) 8.193 3.421 ( -0.075 0.360 4.836) 4.850 3.796 ( -0.098 0.607 5.300) 5.335 4.157 ( -0.110 -0.411 -3.075) 3.104 4.338 ( 0.308 2.199 -16.837) 16.983 5.060 ( 0.410 0.858 8.284) 8.338 5.223 ( -0.100 -0.227 -15.967) 15.969 5.919 ( -0.153 0.057 2.242) 2.248 6.133 ( -0.127 0.596 -6.206) 6.236 7.285 ( 0.878 -0.922 18.655) 18.698 7.423 ( 0.147 -0.053 20.177) 20.178 8.092 ( -7.537 9.837 104.354) 105.087 9.602 ( 0.035 0.086 -7.208) 7.208 10.040 ( 0.224 0.003 -1.227) 1.248 10.433 ( -0.010 0.034 -12.046) 12.046 10.751 ( 0.003 0.116 5.217) 5.218 11.774 ( 1.664 -0.054 -16.932) 17.014 13.577 ( 1.089 0.093 -3.877) 4.028 13.679 ( -3.501 -3.126 -10.778) 11.755 ======================= Grid point 59 (21/80) ======================= q-point: ( 0.14 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 8.877 -0.000 15.388) 17.765 0.579 ( 14.592 -0.000 10.305) 17.864 0.872 ( 14.935 -0.000 14.984) 21.156 1.256 ( 1.497 -0.000 0.294) 1.525 1.316 ( 4.110 -0.000 5.425) 6.806 1.439 ( 1.360 -0.000 -1.483) 2.012 1.607 ( -7.915 0.000 1.746) 8.106 1.735 ( 0.243 -0.000 -0.702) 0.743 1.762 ( -6.156 0.000 -1.666) 6.377 1.861 ( 1.218 -0.000 1.654) 2.054 1.901 ( 0.617 -0.000 -2.278) 2.360 2.013 ( -1.824 0.000 5.279) 5.585 2.102 ( -5.243 0.000 -0.171) 5.245 2.241 ( 5.113 -0.000 -0.363) 5.126 2.618 ( 7.288 -0.000 -13.350) 15.210 3.092 ( -2.969 0.000 -2.540) 3.907 3.216 ( 0.554 -0.000 15.950) 15.960 3.217 ( 0.510 -0.000 3.213) 3.253 3.448 ( -0.320 0.000 6.338) 6.346 3.849 ( -1.112 0.000 3.010) 3.209 4.118 ( -0.293 0.000 -0.457) 0.542 4.538 ( -1.685 0.000 -16.298) 16.385 5.177 ( 1.606 -0.000 14.400) 14.489 5.205 ( -0.775 0.000 -15.561) 15.581 5.917 ( -0.547 0.000 0.965) 1.109 6.183 ( -0.360 0.000 -6.112) 6.122 7.233 ( 0.968 -0.000 16.032) 16.062 7.417 ( 0.640 -0.000 19.852) 19.862 9.608 ( 0.113 -0.000 -7.101) 7.102 9.612 ( -71.638 0.000 91.534) 116.235 10.064 ( -4.206 0.000 7.195) 8.334 10.436 ( -0.001 0.000 -11.978) 11.978 10.754 ( 0.024 -0.000 5.355) 5.355 11.936 ( 5.476 -0.000 -27.236) 27.781 13.123 ( -0.631 0.000 -0.149) 0.648 13.566 ( 3.025 -0.000 -4.147) 5.133 ======================= Grid point 60 (22/80) ======================= q-point: ( 0.29 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 9.926 -7.045 8.971) 15.121 0.770 ( 9.395 -6.148 10.437) 15.329 1.087 ( 9.564 -2.348 1.409) 9.948 1.262 ( -0.539 -1.072 -0.572) 1.329 1.377 ( 1.304 1.352 3.316) 3.811 1.438 ( 4.953 0.054 2.138) 5.395 1.490 ( -3.019 2.484 1.909) 4.351 1.683 ( -6.607 0.424 -1.391) 6.765 1.708 ( 0.233 3.482 -1.765) 3.911 1.892 ( 2.871 -0.407 0.422) 2.930 1.910 ( 0.671 -0.872 -0.142) 1.109 2.005 ( -2.581 -2.966 4.522) 5.993 2.046 ( -1.859 1.688 2.410) 3.480 2.335 ( 2.434 -4.693 -1.306) 5.446 2.655 ( 3.538 3.433 -15.071) 15.857 3.040 ( -3.440 2.080 -4.063) 5.715 3.227 ( -0.738 -1.806 8.709) 8.925 3.247 ( 1.148 -1.421 10.005) 10.171 3.440 ( -0.453 0.514 6.458) 6.495 3.824 ( -1.737 0.850 3.793) 4.258 4.124 ( -0.326 -1.116 -0.879) 1.458 4.483 ( -1.363 3.999 -16.217) 16.758 5.157 ( 1.745 3.947 12.173) 12.915 5.204 ( -0.605 -0.608 -14.038) 14.065 5.913 ( -0.618 -0.344 1.401) 1.569 6.169 ( -0.412 1.055 -6.145) 6.248 7.253 ( 1.584 -0.666 18.586) 18.666 7.424 ( 0.697 0.074 20.229) 20.241 8.671 ( -44.175 20.415 114.089) 124.034 9.608 ( 0.104 0.162 -7.217) 7.220 10.050 ( 0.732 0.532 -0.485) 1.027 10.436 ( 0.050 0.056 -12.037) 12.038 10.756 ( -0.031 -0.032 5.292) 5.292 11.881 ( 3.927 7.384 -20.705) 22.331 13.279 ( -6.741 -15.894 -5.619) 18.156 13.613 ( 4.160 -0.882 -4.975) 6.545 ======================= Grid point 61 (23/80) ======================= q-point: ( 0.43 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 1.813 4.474 2.496) 5.435 0.950 ( 4.435 -6.696 6.660) 10.433 1.121 ( 1.838 -0.393 3.297) 3.795 1.249 ( -3.652 -1.168 -2.649) 4.660 1.370 ( 1.588 0.280 0.311) 1.642 1.414 ( -1.204 0.285 0.586) 1.369 1.563 ( -3.478 2.227 -2.837) 5.011 1.633 ( 2.222 1.811 -1.832) 3.402 1.687 ( 6.988 -2.594 3.038) 8.049 1.916 ( 1.431 -0.122 0.135) 1.442 1.944 ( 0.840 -0.181 0.372) 0.936 2.014 ( 0.878 0.163 6.604) 6.664 2.073 ( 1.055 -6.510 4.051) 7.740 2.413 ( -1.157 -2.960 -4.331) 5.372 2.593 ( 0.583 6.349 -10.694) 12.450 2.962 ( -2.094 2.886 -5.255) 6.350 3.243 ( -2.236 -2.311 10.560) 11.039 3.282 ( 1.313 -1.075 9.541) 9.690 3.424 ( -0.510 0.539 5.922) 5.968 3.791 ( -1.868 0.366 5.037) 5.384 4.142 ( -0.138 -1.253 -2.046) 2.403 4.401 ( -0.241 4.625 -16.839) 17.464 5.111 ( 1.499 3.876 10.830) 11.599 5.210 ( -0.545 -0.903 -15.618) 15.653 5.913 ( -0.420 -0.355 2.065) 2.137 6.146 ( -0.307 1.166 -6.186) 6.302 7.286 ( 1.663 -0.718 20.295) 20.375 7.429 ( 0.481 0.257 20.475) 20.482 8.088 ( -18.374 8.009 103.572) 105.494 9.605 ( 0.054 0.242 -7.307) 7.312 10.050 ( 0.668 0.582 -1.379) 1.639 10.436 ( 0.152 0.128 -12.079) 12.081 10.754 ( 0.004 0.167 5.154) 5.157 11.832 ( 2.397 3.781 -18.198) 18.741 13.403 ( -7.800 -10.603 -5.195) 14.151 13.687 ( 4.886 -1.631 -6.725) 8.471 ======================= Grid point 62 (24/80) ======================= q-point: (-0.43 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( -7.569 4.192 2.080) 8.899 1.082 ( 1.274 -4.345 2.904) 5.379 1.128 ( 0.210 2.800 2.938) 4.064 1.199 ( -0.810 6.542 -1.939) 6.871 1.369 ( -2.663 -3.643 0.637) 4.558 1.437 ( 0.358 -1.673 -3.185) 3.615 1.524 ( 1.000 0.922 -1.459) 1.995 1.593 ( 0.099 -0.131 0.798) 0.815 1.769 ( 2.605 3.500 2.652) 5.105 1.919 ( -0.831 1.133 1.183) 1.837 1.964 ( 5.044 0.295 0.716) 5.103 2.056 ( 2.606 -1.834 10.345) 10.824 2.201 ( 0.579 -4.658 -1.707) 4.994 2.346 ( -5.673 3.537 -5.190) 8.463 2.545 ( 2.533 2.099 -4.738) 5.769 2.920 ( -0.373 0.195 -6.462) 6.476 3.257 ( -1.362 -1.974 10.599) 10.867 3.311 ( 1.107 -1.165 10.185) 10.311 3.415 ( -0.396 -0.079 4.879) 4.895 3.776 ( -1.395 -0.812 5.978) 6.192 4.157 ( 0.095 -0.581 -2.747) 2.809 4.340 ( -0.064 2.528 -18.328) 18.502 5.073 ( 0.618 2.241 8.444) 8.758 5.218 ( -0.277 -0.684 -15.965) 15.982 5.916 ( -0.108 -0.352 2.305) 2.334 6.131 ( -0.082 0.273 -6.147) 6.154 7.295 ( -0.038 1.036 19.159) 19.187 7.427 ( 0.191 0.403 20.399) 20.404 7.970 ( -2.799 -7.879 99.991) 100.340 9.602 ( -0.010 0.149 -7.280) 7.282 10.045 ( 0.226 0.652 -1.502) 1.653 10.436 ( 0.201 0.154 -12.047) 12.049 10.751 ( 0.007 0.126 5.107) 5.108 11.796 ( 0.321 3.171 -17.191) 17.484 13.460 ( -5.472 -6.583 -3.796) 9.364 13.768 ( 5.297 -0.878 -9.348) 10.780 ======================= Grid point 63 (25/80) ======================= q-point: (-0.29 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( -7.864 -0.032 2.644) 8.296 0.987 ( -0.979 13.379 4.572) 14.172 1.058 ( -1.694 1.129 2.994) 3.620 1.205 ( -0.159 -5.854 -4.000) 7.092 1.398 ( -0.231 1.424 -1.203) 1.878 1.458 ( 1.198 -0.934 -0.253) 1.540 1.499 ( -1.845 0.990 1.289) 2.459 1.620 ( -0.493 4.694 4.350) 6.419 1.719 ( 4.042 -0.545 0.559) 4.116 1.876 ( -2.457 2.090 1.616) 3.607 1.971 ( 0.814 3.165 -0.479) 3.303 2.125 ( 4.403 -0.553 9.560) 10.539 2.154 ( 0.394 3.294 -0.115) 3.320 2.340 ( -4.573 -5.207 -1.455) 7.081 2.516 ( 0.588 4.483 -3.617) 5.790 2.953 ( 0.643 -3.799 -6.139) 7.248 3.261 ( -0.451 0.267 8.318) 8.334 3.350 ( 1.303 -1.143 6.070) 6.312 3.419 ( -0.171 -0.798 4.139) 4.218 3.786 ( -0.555 -1.815 5.810) 6.112 4.161 ( 0.151 0.327 -2.230) 2.259 4.330 ( -0.284 -1.914 -16.969) 17.079 5.056 ( -0.041 0.285 7.741) 7.746 5.223 ( -0.045 -0.147 -15.642) 15.643 5.922 ( 0.075 -0.385 2.167) 2.202 6.136 ( 0.066 -0.849 -6.191) 6.249 7.265 ( -0.565 1.633 17.099) 17.186 7.421 ( -0.049 0.455 20.020) 20.025 8.258 ( 5.028 -26.653 108.534) 111.872 9.601 ( -0.039 -0.032 -7.165) 7.165 10.036 ( -0.076 0.521 -1.224) 1.332 10.436 ( 0.133 0.114 -11.971) 11.972 10.751 ( 0.002 -0.129 5.292) 5.293 11.732 ( -1.370 3.980 -16.223) 16.760 13.495 ( -2.506 -3.668 -3.319) 5.546 13.824 ( 4.623 1.688 -14.003) 14.842 ======================= Grid point 64 (26/80) ======================= q-point: (-0.14 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( 0.000 7.785 4.561) 9.023 0.744 ( 0.000 15.171 8.286) 17.286 1.102 ( -0.000 -6.191 2.905) 6.839 1.238 ( 0.000 21.842 14.588) 26.266 1.301 ( -0.000 -5.571 -3.963) 6.837 1.339 ( 0.000 3.580 -0.305) 3.593 1.567 ( -0.000 -7.341 1.636) 7.521 1.624 ( -0.000 -4.025 -2.451) 4.712 1.801 ( -0.000 -3.192 0.008) 3.192 1.812 ( 0.000 2.213 1.116) 2.479 1.932 ( 0.000 2.024 -0.864) 2.201 2.100 ( 0.000 2.656 9.040) 9.422 2.189 ( -0.000 -0.914 1.197) 1.506 2.340 ( 0.000 2.881 -1.055) 3.068 2.445 ( 0.000 1.588 -2.052) 2.594 3.033 ( -0.000 -5.115 -3.867) 6.412 3.246 ( 0.000 1.072 8.081) 8.152 3.338 ( 0.000 4.108 -0.551) 4.144 3.433 ( -0.000 -0.995 4.498) 4.606 3.816 ( -0.000 -2.156 4.565) 5.049 4.150 ( 0.000 1.082 -1.473) 1.827 4.403 ( -0.000 -6.933 -13.065) 14.791 5.069 ( -0.000 -2.185 9.940) 10.178 5.222 ( 0.000 0.247 -15.432) 15.434 5.927 ( -0.000 -0.138 1.817) 1.823 6.156 ( -0.000 -1.451 -6.281) 6.447 7.239 ( 0.000 1.113 15.154) 15.195 7.414 ( 0.000 0.330 19.671) 19.674 8.953 ( -0.000 -56.517 116.568) 129.546 9.602 ( -0.000 -0.161 -7.051) 7.053 10.030 ( 0.000 0.027 -0.381) 0.382 10.435 ( 0.000 0.002 -11.919) 11.919 10.756 ( -0.000 -0.395 5.702) 5.716 11.651 ( 0.000 4.231 -15.300) 15.874 13.520 ( -0.000 -1.306 -3.466) 3.704 13.783 ( 0.000 8.696 -21.535) 23.225 ======================= Grid point 67 (27/80) ======================= q-point: ( 0.29 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 13.214 -0.000 8.373) 15.643 0.808 ( 7.556 -0.000 10.400) 12.855 1.200 ( -6.773 0.000 -0.436) 6.787 1.205 ( 7.357 -0.000 -3.105) 7.986 1.421 ( -0.107 0.000 5.230) 5.231 1.468 ( -3.296 0.000 2.577) 4.184 1.476 ( 1.476 -0.000 -1.763) 2.300 1.640 ( 3.109 -0.000 -0.774) 3.204 1.741 ( 0.018 -0.000 -1.644) 1.644 1.904 ( 0.029 -0.000 4.496) 4.496 1.935 ( 5.107 -0.000 0.929) 5.190 1.938 ( -3.890 0.000 -2.323) 4.530 2.074 ( 3.016 -0.000 1.347) 3.303 2.316 ( 0.930 -0.000 -0.361) 0.998 2.695 ( -1.330 0.000 -18.053) 18.102 3.009 ( -3.767 0.000 -2.936) 4.776 3.233 ( 0.778 -0.000 4.601) 4.666 3.236 ( 1.026 -0.000 17.039) 17.070 3.439 ( -0.481 0.000 7.516) 7.532 3.805 ( -2.581 0.000 3.954) 4.722 4.110 ( -0.405 0.000 -0.286) 0.495 4.495 ( -1.810 0.000 -17.957) 18.048 5.184 ( -0.926 0.000 -15.777) 15.804 5.220 ( 1.923 -0.000 15.232) 15.353 5.902 ( -0.672 0.000 1.150) 1.332 6.173 ( -0.427 0.000 -5.942) 5.958 7.269 ( 2.316 -0.000 21.449) 21.573 7.434 ( 0.760 -0.000 20.710) 20.724 8.319 ( -38.144 0.000 108.502) 115.012 9.611 ( 0.122 -0.000 -7.393) 7.394 10.064 ( 0.900 -0.000 -1.282) 1.566 10.437 ( 0.020 -0.000 -12.104) 12.104 10.755 ( 0.052 -0.000 5.121) 5.121 11.959 ( -1.285 0.000 -22.823) 22.859 13.106 ( -0.773 0.000 -0.138) 0.785 13.651 ( 3.843 -0.000 -5.145) 6.422 ======================= Grid point 68 (28/80) ======================= q-point: ( 0.43 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 5.696 -2.755 5.680) 8.502 0.956 ( 6.886 0.697 4.621) 8.322 1.135 ( -4.839 -0.851 0.398) 4.930 1.152 ( -2.901 2.145 0.345) 3.625 1.385 ( 1.252 -0.999 2.769) 3.199 1.463 ( 1.199 3.768 -1.618) 4.273 1.491 ( -6.586 -3.034 -1.363) 7.378 1.706 ( -0.161 3.523 -2.774) 4.487 1.740 ( 8.949 -2.194 -0.686) 9.240 1.909 ( -2.342 -1.486 1.065) 2.971 1.921 ( 0.933 -0.976 3.956) 4.180 2.019 ( 4.789 -2.530 0.445) 5.435 2.106 ( 6.830 3.083 1.690) 7.681 2.350 ( -0.776 -3.564 -2.224) 4.272 2.637 ( -4.791 1.980 -13.963) 14.894 2.963 ( -2.804 0.940 -4.251) 5.179 3.215 ( -0.298 1.006 11.394) 11.442 3.277 ( 1.234 -1.679 11.655) 11.840 3.428 ( -0.453 0.575 7.572) 7.607 3.771 ( -2.420 0.365 4.760) 5.353 4.117 ( -0.246 -1.335 -0.781) 1.566 4.454 ( -1.010 2.660 -18.440) 18.659 5.180 ( -0.215 -0.164 -12.325) 12.328 5.206 ( 1.064 3.379 10.861) 11.424 5.900 ( -0.485 -0.520 1.602) 1.753 6.160 ( -0.318 0.981 -5.911) 6.000 7.303 ( 2.711 -0.212 23.292) 23.450 7.440 ( 0.549 0.275 21.018) 21.026 7.940 ( -20.520 2.650 97.662) 99.830 9.610 ( 0.073 0.217 -7.492) 7.496 10.069 ( 0.770 0.605 -1.935) 2.169 10.438 ( 0.064 -0.064 -12.168) 12.169 10.756 ( 0.032 0.027 5.017) 5.018 11.911 ( -0.194 3.366 -20.154) 20.434 13.173 ( -2.732 -8.476 -1.453) 9.024 13.705 ( 3.319 -1.698 -5.916) 6.993 ======================= Grid point 69 (29/80) ======================= q-point: ( 0.57 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( -5.342 13.291 2.802) 14.595 1.017 ( 1.318 -4.555 1.042) 4.855 1.153 ( -0.784 -2.159 1.885) 2.971 1.251 ( 5.797 -2.536 -0.943) 6.397 1.370 ( -2.470 6.599 -2.077) 7.346 1.409 ( -0.755 -0.415 -0.201) 0.885 1.480 ( -1.205 -5.843 2.345) 6.410 1.634 ( -0.620 4.979 -2.774) 5.734 1.838 ( 3.011 0.464 0.124) 3.049 1.913 ( -0.699 -0.948 0.192) 1.194 1.960 ( 0.311 -3.107 8.114) 8.695 2.098 ( 2.935 -0.817 0.689) 3.123 2.153 ( 5.273 -1.114 0.235) 5.395 2.359 ( -2.335 2.691 -6.053) 7.023 2.573 ( -1.522 -0.285 -6.230) 6.420 2.921 ( -1.273 0.996 -6.506) 6.704 3.208 ( -0.774 -1.293 12.461) 12.552 3.309 ( 0.755 -0.804 11.338) 11.392 3.414 ( -0.295 0.521 6.207) 6.236 3.748 ( -1.357 -0.391 6.050) 6.213 4.140 ( -0.017 -1.491 -1.657) 2.229 4.395 ( -0.210 3.751 -19.002) 19.370 5.139 ( 0.770 4.639 11.316) 12.254 5.198 ( -0.358 -1.263 -15.885) 15.940 5.906 ( -0.180 -0.631 2.201) 2.297 6.140 ( -0.131 1.001 -6.020) 6.104 7.318 ( 0.921 1.325 21.315) 21.376 7.438 ( 0.263 0.515 20.952) 20.960 7.806 ( -6.122 -5.299 93.642) 93.991 9.606 ( 0.015 0.301 -7.457) 7.463 10.062 ( 0.325 0.976 -2.027) 2.273 10.439 ( 0.101 0.016 -12.138) 12.138 10.754 ( 0.012 0.175 4.960) 4.964 11.859 ( 0.325 3.550 -18.396) 18.738 13.282 ( -2.630 -8.842 -2.083) 9.457 13.776 ( 2.275 -2.894 -7.526) 8.378 ======================= Grid point 70 (30/80) ======================= q-point: (-0.29 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 0.000 5.263 3.633) 6.395 1.092 ( -0.000 -1.720 -0.811) 1.902 1.134 ( 0.000 1.673 -0.384) 1.716 1.189 ( 0.000 11.525 1.039) 11.572 1.329 ( -0.000 -4.814 -0.396) 4.830 1.450 ( -0.000 -3.564 -1.733) 3.963 1.536 ( 0.000 6.113 -2.342) 6.546 1.603 ( -0.000 -7.133 4.018) 8.187 1.800 ( 0.000 5.469 0.703) 5.514 1.901 ( 0.000 2.060 1.589) 2.601 2.006 ( -0.000 -0.852 5.911) 5.972 2.138 ( -0.000 -1.716 2.115) 2.724 2.232 ( -0.000 -4.483 -0.490) 4.510 2.235 ( 0.000 7.577 -1.441) 7.712 2.572 ( 0.000 1.431 -4.163) 4.402 2.915 ( -0.000 -1.227 -7.648) 7.746 3.241 ( -0.000 -2.572 10.123) 10.445 3.326 ( -0.000 -1.386 10.789) 10.878 3.409 ( -0.000 -0.183 4.545) 4.549 3.755 ( -0.000 -1.391 6.671) 6.815 4.159 ( -0.000 -0.700 -2.070) 2.185 4.339 ( 0.000 2.668 -19.563) 19.745 5.082 ( 0.000 2.817 8.382) 8.843 5.214 ( -0.000 -0.886 -15.869) 15.894 5.914 ( -0.000 -0.534 2.321) 2.381 6.130 ( 0.000 0.125 -6.093) 6.094 7.292 ( 0.000 2.029 18.917) 19.026 7.430 ( 0.000 0.624 20.482) 20.491 7.944 ( -0.000 -15.187 98.498) 99.662 9.602 ( 0.000 0.184 -7.314) 7.316 10.048 ( 0.000 0.942 -1.707) 1.950 10.439 ( 0.000 0.141 -12.030) 12.031 10.752 ( 0.000 0.137 5.046) 5.048 11.797 ( 0.000 4.367 -17.120) 17.668 13.394 ( -0.000 -6.938 -2.607) 7.412 13.836 ( -0.000 -2.333 -10.306) 10.567 ======================= Grid point 75 (31/80) ======================= q-point: ( 0.43 0.43 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 3.251 -0.000 4.524) 5.571 1.036 ( -0.943 0.000 1.324) 1.625 1.085 ( 7.477 -0.000 3.547) 8.276 1.170 ( -5.006 0.000 -1.478) 5.220 1.366 ( -5.870 0.000 3.087) 6.632 1.385 ( 0.247 -0.000 2.533) 2.545 1.513 ( 1.133 -0.000 -2.336) 2.596 1.735 ( -0.336 0.000 -2.514) 2.537 1.789 ( 3.370 -0.000 2.002) 3.920 1.858 ( -2.558 0.000 -0.807) 2.682 1.934 ( 1.479 -0.000 0.050) 1.480 2.065 ( 4.907 -0.000 -0.117) 4.908 2.263 ( 12.928 -0.000 -3.359) 13.357 2.287 ( -2.576 0.000 -0.027) 2.576 2.559 ( -10.044 0.000 -12.441) 15.989 2.944 ( -1.533 0.000 -3.227) 3.573 3.248 ( 0.380 -0.000 5.767) 5.780 3.255 ( 0.463 -0.000 18.628) 18.633 3.429 ( -0.268 0.000 8.747) 8.752 3.751 ( -1.538 0.000 4.289) 4.556 4.102 ( -0.204 0.000 -0.156) 0.256 4.464 ( -0.723 0.000 -19.393) 19.407 5.168 ( -0.393 0.000 -16.095) 16.099 5.254 ( 0.814 -0.000 16.048) 16.069 5.890 ( -0.296 0.000 1.311) 1.344 6.166 ( -0.184 0.000 -5.662) 5.665 7.338 ( 3.130 -0.000 24.812) 25.008 7.447 ( 0.325 -0.000 21.377) 21.380 7.755 ( -12.800 0.000 91.314) 92.207 9.613 ( 0.047 -0.000 -7.621) 7.622 10.082 ( 0.486 -0.000 -2.450) 2.498 10.437 ( 0.015 -0.000 -12.255) 12.255 10.756 ( 0.033 -0.000 4.932) 4.932 11.927 ( -0.969 0.000 -20.321) 20.344 13.092 ( -0.339 0.000 -0.115) 0.358 13.719 ( 1.700 -0.000 -5.795) 6.039 ======================= Grid point 76 (32/80) ======================= q-point: (-0.43 -0.57 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 0.000 12.107 1.629) 12.216 0.973 ( -0.000 -2.031 2.322) 3.085 1.095 ( -0.000 -1.512 1.280) 1.981 1.226 ( -0.000 -7.840 2.236) 8.153 1.354 ( -0.000 -0.713 -1.112) 1.321 1.403 ( -0.000 -2.191 2.458) 3.292 1.481 ( 0.000 4.617 -1.356) 4.812 1.699 ( 0.000 3.433 -3.054) 4.594 1.835 ( -0.000 -2.578 6.925) 7.389 1.867 ( -0.000 -2.842 -3.648) 4.625 1.941 ( 0.000 0.031 1.772) 1.772 2.102 ( -0.000 -0.558 -0.367) 0.667 2.222 ( 0.000 3.862 -0.964) 3.981 2.388 ( 0.000 0.976 -7.726) 7.787 2.500 ( -0.000 -4.729 -6.300) 7.877 2.928 ( 0.000 0.847 -4.454) 4.534 3.212 ( 0.000 1.976 12.334) 12.492 3.293 ( -0.000 -1.885 12.542) 12.683 3.422 ( 0.000 0.591 8.124) 8.146 3.739 ( 0.000 0.261 4.951) 4.958 4.114 ( -0.000 -1.485 -0.645) 1.619 4.442 ( 0.000 2.204 -19.411) 19.535 5.175 ( -0.000 -1.078 -16.181) 16.216 5.221 ( 0.000 4.244 14.899) 15.492 5.894 ( -0.000 -0.600 1.697) 1.800 6.156 ( 0.000 0.950 -5.749) 5.827 7.350 ( 0.000 1.201 22.937) 22.968 7.447 ( 0.000 0.314 21.361) 21.363 7.697 ( -0.000 -2.531 90.484) 90.520 9.611 ( 0.000 0.242 -7.605) 7.609 10.079 ( 0.000 0.710 -2.469) 2.569 10.439 ( -0.000 -0.129 -12.248) 12.248 10.756 ( 0.000 0.047 4.907) 4.907 11.905 ( 0.000 1.991 -19.515) 19.616 13.143 ( -0.000 -6.209 -0.635) 6.241 13.746 ( -0.000 -2.085 -6.298) 6.634 ======================= Grid point 102 (33/80) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( 0.000 0.000 15.700) 15.700 0.797 ( 0.000 0.000 19.271) 19.271 1.215 ( 0.000 0.000 18.959) 18.959 1.229 ( 0.000 0.000 -1.482) 1.482 1.335 ( 0.000 0.000 4.381) 4.381 1.395 ( 0.000 0.000 -0.057) 0.057 1.724 ( 0.000 0.000 -0.782) 0.782 1.766 ( 0.000 0.000 2.676) 2.676 1.789 ( 0.000 0.000 -2.122) 2.122 1.801 ( 0.000 0.000 -5.943) 5.943 1.896 ( 0.000 0.000 1.599) 1.599 2.085 ( 0.000 0.000 -1.718) 1.718 2.144 ( 0.000 0.000 -0.234) 0.234 2.343 ( 0.000 0.000 12.864) 12.864 2.411 ( 0.000 0.000 -4.410) 4.410 3.067 ( 0.000 0.000 -4.084) 4.084 3.287 ( 0.000 0.000 5.376) 5.376 3.566 ( 0.000 0.000 5.338) 5.338 3.602 ( 0.000 0.000 21.690) 21.690 3.964 ( 0.000 0.000 8.124) 8.124 4.090 ( 0.000 0.000 -3.269) 3.269 4.310 ( 0.000 0.000 -7.265) 7.265 4.872 ( 0.000 0.000 -18.072) 18.072 5.414 ( 0.000 0.000 12.516) 12.516 5.887 ( 0.000 0.000 -7.637) 7.637 6.053 ( 0.000 0.000 -5.592) 5.592 7.550 ( 0.000 0.000 18.515) 18.515 7.859 ( 0.000 0.000 24.449) 24.449 9.452 ( 0.000 0.000 -7.011) 7.011 9.968 ( 0.000 0.000 -2.689) 2.689 10.181 ( 0.000 0.000 -13.474) 13.474 10.859 ( 0.000 0.000 5.628) 5.628 11.168 ( 0.000 0.000 -26.728) 26.728 11.246 ( 0.000 0.000 1.016) 1.016 13.131 ( 0.000 0.000 0.303) 0.303 13.429 ( 0.000 0.000 -6.369) 6.369 ======================= Grid point 103 (34/80) ======================= q-point: ( 0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 10.265 -2.990 11.621) 15.791 0.830 ( 1.684 -3.544 15.500) 15.989 1.209 ( -1.280 0.909 1.196) 1.974 1.263 ( -3.586 -5.655 7.728) 10.225 1.349 ( 1.412 5.429 0.217) 5.614 1.407 ( 7.055 -3.483 8.884) 11.867 1.639 ( -1.666 6.518 -2.760) 7.272 1.681 ( -2.800 5.263 0.169) 5.964 1.786 ( -2.319 0.048 0.226) 2.330 1.854 ( -0.351 -3.785 -2.180) 4.382 1.886 ( 1.368 1.015 1.850) 2.515 2.083 ( -2.784 -1.625 -2.298) 3.959 2.227 ( 2.662 -5.875 -1.238) 6.568 2.321 ( -3.825 -1.248 10.380) 11.132 2.433 ( 3.073 0.595 -1.736) 3.579 3.025 ( -1.648 3.938 -4.335) 6.084 3.308 ( 0.796 -2.180 6.125) 6.550 3.555 ( 0.276 1.381 5.445) 5.624 3.611 ( 0.588 -0.491 20.994) 21.008 3.961 ( -0.160 0.257 8.501) 8.507 4.092 ( -0.073 -0.269 -3.551) 3.562 4.292 ( -0.887 1.563 -5.299) 5.596 4.874 ( -0.347 -0.568 -17.859) 17.871 5.378 ( 0.886 4.614 12.603) 13.450 5.897 ( -0.165 -1.178 -7.293) 7.389 6.037 ( -0.120 1.766 -5.818) 6.081 7.569 ( 1.746 -1.011 18.684) 18.793 7.864 ( 0.521 -0.198 24.462) 24.468 9.451 ( 0.028 0.120 -6.889) 6.890 9.962 ( -0.458 0.610 -2.312) 2.435 10.180 ( -0.008 0.088 -13.462) 13.462 10.787 ( -12.629 16.601 15.879) 26.215 10.893 ( -8.395 5.543 8.482) 13.158 11.256 ( 7.663 3.881 -25.127) 26.554 13.246 ( -1.528 -11.961 -5.791) 13.376 13.439 ( 1.271 -0.234 -6.314) 6.445 ======================= Grid point 104 (35/80) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 10.614 0.472 6.059) 12.230 0.946 ( 2.854 -7.280 7.546) 10.867 1.182 ( 0.264 1.526 -1.116) 1.909 1.230 ( 0.349 4.667 3.046) 5.583 1.334 ( 0.077 -2.193 1.310) 2.555 1.484 ( -1.018 4.786 -0.916) 4.978 1.557 ( -2.415 1.161 1.210) 2.940 1.636 ( 3.603 -4.364 4.311) 7.114 1.726 ( -3.484 2.213 2.153) 4.655 1.894 ( -1.501 -1.980 -1.397) 2.850 1.909 ( 1.907 -1.949 1.417) 3.073 2.076 ( -2.517 -1.987 -0.642) 3.270 2.308 ( -1.789 -1.243 8.792) 9.058 2.344 ( 1.565 -4.972 -2.803) 5.919 2.435 ( 0.795 2.575 -0.534) 2.747 2.917 ( -2.237 5.974 -5.039) 8.130 3.375 ( 1.306 -4.377 7.790) 9.030 3.535 ( 0.456 1.510 5.481) 5.704 3.620 ( 0.254 0.258 19.630) 19.634 3.955 ( -0.181 0.157 9.430) 9.433 4.095 ( -0.137 -0.136 -4.123) 4.127 4.247 ( -0.929 2.408 -0.636) 2.658 4.880 ( -0.433 -0.667 -17.423) 17.441 5.308 ( 1.215 5.003 12.358) 13.388 5.914 ( -0.214 -1.094 -6.489) 6.584 6.001 ( -0.142 2.227 -6.529) 6.900 7.617 ( 2.639 -1.613 18.844) 19.096 7.875 ( 0.622 -0.234 24.485) 24.494 9.449 ( 0.017 0.165 -6.576) 6.578 9.912 ( -3.969 4.901 7.934) 10.136 10.178 ( 0.042 0.182 -13.379) 13.380 10.241 ( -13.324 17.940 38.586) 44.590 10.851 ( -0.582 0.665 4.564) 4.649 11.288 ( 3.550 0.376 -28.641) 28.862 13.395 ( -3.952 -9.826 -9.465) 14.204 13.461 ( 2.596 0.453 -6.353) 6.878 ======================= Grid point 105 (36/80) ======================= q-point: ( 0.43 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 2.480 3.525 4.001) 5.881 1.086 ( 0.888 -4.000 -0.454) 4.122 1.166 ( 3.407 0.186 -0.385) 3.433 1.230 ( 0.776 -0.216 5.956) 6.010 1.354 ( -0.594 -0.067 -2.749) 2.813 1.425 ( 1.285 0.316 -1.897) 2.313 1.489 ( -2.168 2.884 0.712) 3.678 1.619 ( -3.342 2.033 1.500) 4.189 1.783 ( 2.339 -3.313 3.968) 5.674 1.901 ( -1.559 -1.084 0.232) 1.913 1.951 ( 0.060 -1.108 0.953) 1.463 2.125 ( 1.648 -4.626 0.663) 4.955 2.308 ( -0.642 -0.694 5.600) 5.679 2.360 ( -1.156 5.632 0.388) 5.763 2.416 ( 0.136 -2.315 -1.328) 2.672 2.820 ( -0.881 2.894 -5.909) 6.639 3.453 ( 0.740 -2.748 8.294) 8.769 3.526 ( 0.358 -0.087 6.286) 6.296 3.604 ( -0.278 1.390 18.478) 18.532 3.952 ( -0.080 0.017 10.327) 10.327 4.094 ( -0.080 0.013 -4.392) 4.392 4.208 ( -0.304 1.243 3.121) 3.373 4.884 ( -0.196 -0.278 -17.113) 17.117 5.260 ( 0.564 2.010 11.728) 11.912 5.924 ( -0.102 -0.382 -5.405) 5.420 5.973 ( -0.056 0.978 -7.637) 7.699 7.665 ( 1.419 -0.907 18.585) 18.661 7.883 ( 0.266 -0.099 24.500) 24.502 9.446 ( -0.046 0.131 -5.956) 5.957 9.698 ( -5.611 7.030 49.925) 50.729 10.050 ( -1.075 1.704 9.509) 9.720 10.177 ( -0.034 0.031 -13.458) 13.458 10.838 ( -0.164 0.299 3.840) 3.855 11.316 ( 1.100 -0.193 -29.430) 29.451 13.466 ( -4.601 -5.447 -8.233) 10.892 13.478 ( 3.879 2.228 -7.582) 8.803 ======================= Grid point 110 (37/80) ======================= q-point: ( 0.14 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 14.681 -0.000 8.807) 17.120 0.837 ( 3.897 -0.000 16.973) 17.415 1.141 ( -2.464 0.000 10.639) 10.921 1.239 ( 0.046 -0.000 -2.539) 2.539 1.420 ( 1.499 -0.000 0.035) 1.499 1.454 ( 6.031 -0.000 7.627) 9.724 1.653 ( -6.918 0.000 2.951) 7.521 1.715 ( -0.677 0.000 -1.451) 1.601 1.749 ( -3.418 0.000 -0.187) 3.423 1.809 ( 0.292 -0.000 -5.897) 5.904 1.907 ( 1.268 -0.000 3.121) 3.369 2.015 ( -5.329 0.000 -2.270) 5.792 2.226 ( 4.786 -0.000 -1.217) 4.938 2.271 ( -2.334 0.000 11.718) 11.948 2.467 ( 1.713 -0.000 -4.262) 4.593 3.028 ( -3.165 0.000 -4.188) 5.249 3.305 ( 1.451 -0.000 5.886) 6.062 3.570 ( 0.323 -0.000 6.559) 6.567 3.620 ( 1.503 -0.000 21.349) 21.402 3.959 ( -0.552 0.000 8.186) 8.204 4.088 ( -0.129 0.000 -3.128) 3.130 4.288 ( -1.778 0.000 -6.478) 6.718 4.863 ( -0.720 0.000 -17.927) 17.941 5.435 ( 1.743 -0.000 12.359) 12.481 5.883 ( -0.316 0.000 -7.321) 7.328 6.050 ( -0.210 0.000 -5.539) 5.543 7.590 ( 3.330 -0.000 19.067) 19.356 7.872 ( 1.036 -0.000 24.461) 24.483 9.453 ( 0.065 -0.000 -6.830) 6.831 9.958 ( -1.191 0.000 -1.849) 2.199 10.181 ( -0.029 0.000 -13.460) 13.460 10.678 ( -29.939 0.000 20.605) 36.344 10.854 ( -0.413 0.000 5.115) 5.131 11.380 ( 2.808 -0.000 -28.590) 28.727 13.124 ( -0.580 0.000 0.382) 0.694 13.457 ( 2.247 -0.000 -6.850) 7.209 ======================= Grid point 111 (38/80) ======================= q-point: ( 0.29 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 5.714 -2.805 10.922) 12.642 0.920 ( 11.530 -0.510 6.266) 13.132 1.155 ( -0.884 -2.330 4.495) 5.139 1.235 ( -1.733 -0.758 -1.539) 2.438 1.389 ( 1.320 4.474 0.187) 4.668 1.505 ( -4.756 1.117 2.726) 5.594 1.558 ( 2.392 1.667 2.999) 4.183 1.660 ( -0.284 2.322 -1.723) 2.905 1.716 ( -3.048 0.814 4.664) 5.631 1.846 ( 0.026 -3.254 -4.398) 5.472 1.907 ( 0.239 0.728 -0.044) 0.767 2.006 ( -1.390 -3.655 0.279) 3.920 2.269 ( -0.040 -1.696 12.533) 12.648 2.297 ( 1.839 -2.511 -2.620) 4.068 2.472 ( 0.126 0.640 -5.277) 5.317 2.959 ( -3.698 3.374 -4.640) 6.826 3.339 ( 1.714 -2.045 6.927) 7.424 3.562 ( 0.232 1.328 6.584) 6.720 3.637 ( 1.644 0.431 21.308) 21.375 3.950 ( -0.857 -0.026 8.798) 8.840 4.089 ( -0.193 -0.253 -3.302) 3.317 4.258 ( -1.883 0.942 -4.214) 4.710 4.860 ( -0.827 -0.781 -17.641) 17.678 5.414 ( 2.091 4.965 12.270) 13.401 5.890 ( -0.323 -1.261 -6.700) 6.825 6.033 ( -0.192 1.715 -5.759) 6.012 7.639 ( 4.041 -0.517 19.341) 19.765 7.885 ( 1.133 0.098 24.468) 24.494 9.452 ( 0.071 0.154 -6.562) 6.564 9.910 ( -6.906 2.573 8.220) 11.040 10.177 ( -0.872 0.470 -12.016) 12.057 10.254 ( -21.625 8.561 32.825) 40.230 10.849 ( -0.602 0.079 4.412) 4.453 11.367 ( 2.403 3.263 -30.648) 30.915 13.195 ( -2.382 -8.640 -2.651) 9.346 13.491 ( 2.984 -0.511 -7.386) 7.982 ======================= Grid point 112 (39/80) ======================= q-point: ( 0.43 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 0.127 7.930 4.743) 9.242 1.041 ( 2.053 -3.285 2.891) 4.834 1.184 ( 0.879 -1.986 -0.652) 2.268 1.239 ( 0.670 -0.963 3.704) 3.886 1.362 ( 1.272 0.820 -0.707) 1.671 1.431 ( -2.395 0.858 3.085) 3.998 1.507 ( -2.080 4.196 -4.003) 6.161 1.608 ( -3.072 1.444 0.841) 3.497 1.773 ( 4.857 -3.365 5.214) 7.880 1.895 ( 2.339 -2.058 -2.710) 4.129 1.920 ( 0.188 -1.723 -1.023) 2.012 2.068 ( 1.493 -3.941 2.164) 4.737 2.301 ( 1.047 -1.005 9.256) 9.369 2.329 ( -3.394 -1.680 -0.613) 3.837 2.454 ( 1.039 1.765 -4.754) 5.176 2.855 ( -2.838 3.997 -5.730) 7.541 3.405 ( 1.048 -3.777 8.384) 9.256 3.538 ( -0.143 1.496 6.331) 6.507 3.637 ( 1.137 1.812 20.243) 20.356 3.943 ( -0.869 -0.419 9.991) 10.037 4.091 ( -0.166 -0.214 -3.901) 3.910 4.222 ( -1.127 1.192 -0.090) 1.643 4.868 ( -0.588 -1.123 -17.272) 17.318 5.342 ( 1.522 6.097 11.987) 13.535 5.909 ( -0.170 -1.244 -5.827) 5.960 5.999 ( -0.068 2.122 -6.537) 6.873 7.685 ( 2.790 0.270 18.957) 19.163 7.892 ( 0.786 0.388 24.469) 24.485 9.450 ( 0.002 0.262 -5.998) 6.004 9.675 ( -14.557 4.657 50.265) 52.537 10.051 ( -2.737 1.346 7.191) 7.812 10.181 ( 0.107 0.160 -12.923) 12.924 10.840 ( -0.392 0.235 3.728) 3.756 11.350 ( 1.715 1.954 -30.356) 30.467 13.299 ( -3.777 -8.290 -4.641) 10.224 13.537 ( 3.499 -0.280 -8.393) 9.098 ======================= Grid point 113 (40/80) ======================= q-point: (-0.43 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( -5.345 4.409 5.224) 8.677 1.081 ( -0.894 -2.506 -1.573) 3.091 1.198 ( -0.621 6.076 1.137) 6.213 1.224 ( -1.035 0.361 4.944) 5.064 1.366 ( 0.892 -0.065 -2.797) 2.937 1.398 ( -3.364 -2.193 2.814) 4.904 1.462 ( 1.087 1.495 -3.958) 4.368 1.618 ( 2.883 -3.215 1.938) 4.734 1.812 ( 0.237 1.335 1.066) 1.725 1.939 ( -0.561 -0.389 0.617) 0.921 1.977 ( 5.936 0.350 0.918) 6.016 2.145 ( -0.456 -1.485 -0.008) 1.553 2.276 ( -3.345 -1.108 -1.038) 3.674 2.330 ( 1.671 -0.506 9.722) 9.878 2.455 ( 1.737 0.796 -3.751) 4.210 2.793 ( -1.374 0.123 -6.316) 6.465 3.461 ( 0.035 -1.429 8.920) 9.033 3.521 ( -0.767 0.110 6.332) 6.379 3.612 ( 0.788 1.784 18.615) 18.716 3.944 ( -0.531 -0.653 10.836) 10.869 4.093 ( -0.030 -0.175 -4.621) 4.624 4.200 ( -0.324 0.293 3.513) 3.540 4.880 ( -0.178 -0.840 -17.084) 17.106 5.272 ( 0.418 3.523 11.577) 12.109 5.923 ( 0.009 -0.577 -5.075) 5.107 5.973 ( 0.045 0.897 -7.649) 7.701 7.682 ( 0.036 2.134 18.630) 18.752 7.890 ( 0.260 0.661 24.459) 24.470 9.447 ( 0.082 0.040 -5.377) 5.378 9.588 ( -3.443 -7.607 56.814) 57.425 10.032 ( -0.486 -0.540 3.801) 3.870 10.181 ( 0.286 0.122 -12.990) 12.994 10.835 ( -0.111 -0.108 3.573) 3.576 11.333 ( 0.389 2.049 -29.676) 29.749 13.369 ( -3.234 -5.689 -4.850) 8.145 13.570 ( 3.478 1.454 -10.140) 10.818 ======================= Grid point 114 (41/80) ======================= q-point: (-0.29 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( -5.734 -0.683 6.768) 8.897 1.062 ( -0.436 8.766 3.619) 9.494 1.127 ( -0.570 -3.717 -3.456) 5.107 1.167 ( -2.333 0.572 7.570) 7.943 1.375 ( -0.296 2.192 -1.145) 2.491 1.428 ( 1.609 -4.092 -3.360) 5.534 1.492 ( -0.959 -5.308 -0.080) 5.394 1.717 ( 3.787 -0.288 3.570) 5.213 1.754 ( 0.132 4.387 3.363) 5.529 1.910 ( -3.029 1.944 1.367) 3.850 1.961 ( 1.383 4.815 -0.117) 5.011 2.124 ( 1.471 1.013 -1.255) 2.183 2.310 ( -1.521 -3.327 0.215) 3.664 2.365 ( 2.034 -0.415 8.013) 8.278 2.441 ( 0.266 2.815 -2.654) 3.878 2.833 ( 0.313 -5.663 -5.608) 7.976 3.436 ( -0.504 3.962 9.693) 10.484 3.510 ( -0.709 -0.578 5.191) 5.271 3.617 ( 0.487 -0.576 17.509) 17.525 3.950 ( -0.161 -0.510 10.503) 10.517 4.096 ( 0.049 -0.137 -4.922) 4.924 4.212 ( 0.108 -2.095 3.617) 4.181 4.888 ( 0.080 -0.156 -17.178) 17.179 5.250 ( -0.268 -0.818 11.814) 11.845 5.927 ( 0.085 0.235 -5.583) 5.589 5.975 ( 0.063 -1.044 -7.552) 7.624 7.632 ( -1.041 2.827 18.729) 18.970 7.879 ( -0.102 0.734 24.465) 24.476 9.447 ( 0.026 -0.040 -6.402) 6.402 9.801 ( 2.531 -15.420 36.371) 39.586 10.075 ( 0.804 -7.426 17.009) 18.577 10.185 ( 0.504 -0.329 -11.162) 11.178 10.842 ( 0.107 -0.749 4.131) 4.199 11.290 ( -0.818 2.956 -28.662) 28.826 13.409 ( -1.670 -2.899 -5.074) 6.078 13.556 ( 2.407 5.049 -12.178) 13.401 ======================= Grid point 115 (42/80) ======================= q-point: (-0.14 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 0.000 3.296 10.329) 10.842 0.917 ( 0.000 8.117 9.649) 12.609 1.173 ( -0.000 -2.975 0.840) 3.092 1.223 ( -0.000 -7.463 -0.275) 7.469 1.346 ( 0.000 1.077 1.306) 1.692 1.483 ( 0.000 3.494 5.033) 6.127 1.585 ( 0.000 4.612 2.562) 5.276 1.590 ( -0.000 -6.905 0.760) 6.947 1.815 ( -0.000 -3.256 1.261) 3.492 1.840 ( 0.000 2.716 1.271) 2.998 1.918 ( 0.000 2.559 -0.693) 2.651 2.120 ( 0.000 1.159 -2.558) 2.808 2.309 ( 0.000 3.962 -2.003) 4.439 2.375 ( 0.000 1.013 11.986) 12.029 2.395 ( 0.000 0.398 -2.962) 2.989 2.945 ( -0.000 -6.822 -4.694) 8.281 3.358 ( 0.000 4.475 7.777) 8.973 3.526 ( -0.000 -1.736 4.877) 5.176 3.619 ( 0.000 0.573 19.198) 19.207 3.956 ( -0.000 -0.388 9.454) 9.462 4.096 ( 0.000 0.120 -4.357) 4.358 4.259 ( -0.000 -3.006 -0.788) 3.107 4.885 ( 0.000 0.477 -17.509) 17.515 5.293 ( -0.000 -4.556 12.551) 13.352 5.917 ( 0.000 1.037 -6.759) 6.839 6.003 ( -0.000 -2.271 -6.493) 6.879 7.584 ( 0.000 2.116 18.650) 18.770 7.867 ( 0.000 0.535 24.468) 24.474 9.449 ( -0.000 -0.129 -6.723) 6.724 9.945 ( -0.000 -2.502 -0.016) 2.502 10.177 ( -0.000 -0.412 -13.084) 13.091 10.438 ( -0.000 -30.225 38.741) 49.137 10.862 ( -0.000 -1.722 5.443) 5.709 11.229 ( 0.000 3.321 -27.596) 27.795 13.424 ( 0.000 0.965 -6.689) 6.758 13.453 ( 0.000 8.581 -11.223) 14.128 ======================= Grid point 118 (43/80) ======================= q-point: ( 0.29 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 8.457 -0.000 11.878) 14.581 0.989 ( 4.355 -0.000 7.609) 8.767 1.180 ( 4.926 -0.000 0.572) 4.960 1.182 ( -5.294 0.000 -1.413) 5.479 1.434 ( 0.534 -0.000 -2.233) 2.296 1.481 ( -5.266 0.000 1.830) 5.575 1.542 ( -3.209 0.000 4.707) 5.697 1.699 ( -0.957 0.000 -2.488) 2.666 1.708 ( 2.819 -0.000 7.162) 7.697 1.797 ( -1.214 0.000 -7.143) 7.245 1.934 ( -0.379 0.000 -3.370) 3.391 1.965 ( 3.889 -0.000 2.175) 4.456 2.265 ( 1.361 -0.000 13.274) 13.344 2.299 ( 1.023 -0.000 -1.640) 1.933 2.460 ( -2.336 0.000 -8.094) 8.424 2.941 ( -3.793 0.000 -4.068) 5.562 3.346 ( 1.926 -0.000 6.941) 7.203 3.577 ( 0.186 -0.000 6.847) 6.849 3.665 ( 2.279 -0.000 22.533) 22.648 3.936 ( -1.405 0.000 9.079) 9.187 4.084 ( -0.229 0.000 -2.871) 2.880 4.240 ( -2.162 0.000 -5.011) 5.458 4.842 ( -0.962 0.000 -17.626) 17.653 5.485 ( 2.407 -0.000 12.206) 12.441 5.874 ( -0.361 0.000 -6.598) 6.608 6.045 ( -0.168 0.000 -5.414) 5.416 7.688 ( 4.697 -0.000 19.702) 20.255 7.900 ( 1.223 -0.000 24.431) 24.461 9.455 ( 0.098 -0.000 -6.357) 6.358 9.792 ( -19.691 0.000 34.444) 39.675 10.101 ( -10.287 0.000 15.638) 18.719 10.179 ( -0.098 0.000 -13.508) 13.509 10.843 ( -0.486 0.000 3.970) 3.999 11.407 ( 0.196 -0.000 -32.514) 32.514 13.108 ( -0.683 0.000 0.590) 0.902 13.520 ( 2.859 -0.000 -8.065) 8.557 ======================= Grid point 119 (44/80) ======================= q-point: ( 0.43 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 1.332 -0.616 5.085) 5.293 1.052 ( 0.896 6.877 5.213) 8.676 1.150 ( -2.004 -2.001 -0.030) 2.833 1.194 ( 1.826 -2.786 5.012) 6.018 1.414 ( 1.085 2.069 -1.003) 2.543 1.422 ( -1.671 1.470 -0.025) 2.226 1.505 ( -4.644 0.097 2.487) 5.269 1.639 ( -0.430 4.241 -3.475) 5.500 1.775 ( 4.054 -3.171 3.966) 6.498 1.837 ( -0.706 -4.401 -4.692) 6.471 1.945 ( 4.474 0.054 -2.239) 5.003 2.042 ( 3.189 -2.642 1.184) 4.307 2.272 ( -2.223 0.403 6.675) 7.047 2.310 ( 1.272 -0.867 3.127) 3.485 2.444 ( -2.359 -1.922 -7.099) 7.723 2.878 ( -2.824 2.869 -4.498) 6.036 3.376 ( 1.310 -1.374 8.013) 8.235 3.564 ( -0.032 1.596 6.532) 6.724 3.681 ( 1.956 1.305 22.414) 22.537 3.922 ( -1.407 -0.440 10.172) 10.278 4.084 ( -0.194 -0.289 -3.166) 3.185 4.216 ( -1.504 0.149 -3.153) 3.496 4.841 ( -0.718 -1.053 -17.408) 17.455 5.462 ( 1.802 5.592 12.058) 13.413 5.884 ( -0.203 -1.419 -5.899) 6.071 6.030 ( -0.072 1.638 -5.646) 5.879 7.733 ( 3.573 0.855 19.277) 19.624 7.909 ( 0.878 0.408 24.396) 24.415 9.454 ( -0.034 0.253 -5.570) 5.576 9.529 ( -18.046 1.449 57.560) 60.340 10.040 ( -1.593 0.499 1.550) 2.278 10.180 ( -0.087 -0.194 -13.338) 13.340 10.837 ( -0.367 0.068 3.393) 3.414 11.394 ( 0.414 1.473 -31.792) 31.829 13.151 ( -1.359 -5.709 -0.561) 5.896 13.558 ( 2.447 -0.963 -8.821) 9.205 ======================= Grid point 120 (45/80) ======================= q-point: ( 0.57 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( -3.770 11.985 6.132) 13.981 1.036 ( -0.712 -1.372 1.147) 1.925 1.196 ( -0.170 -3.895 2.042) 4.401 1.271 ( 1.871 1.076 1.259) 2.499 1.346 ( -2.842 3.066 3.191) 5.259 1.386 ( 0.347 1.656 -2.230) 2.799 1.527 ( 2.351 -1.823 0.134) 2.978 1.572 ( -1.302 0.464 -1.283) 1.886 1.827 ( 0.588 0.031 -1.656) 1.757 1.907 ( -0.112 -3.524 -0.779) 3.610 2.040 ( 6.986 -2.009 0.718) 7.304 2.104 ( 1.060 -2.263 0.360) 2.525 2.218 ( -5.386 -0.476 0.714) 5.454 2.344 ( 1.999 -0.284 7.252) 7.528 2.461 ( -0.504 -1.867 -5.403) 5.739 2.800 ( -1.582 3.075 -5.661) 6.633 3.420 ( 0.334 -2.890 9.576) 10.008 3.532 ( -0.260 1.937 6.010) 6.320 3.663 ( 0.860 2.881 20.634) 20.852 3.922 ( -0.676 -1.065 11.244) 11.314 4.088 ( -0.076 -0.322 -4.210) 4.223 4.201 ( -0.521 0.292 0.634) 0.871 4.857 ( -0.283 -1.513 -17.178) 17.247 5.369 ( 0.687 7.075 11.748) 13.731 5.907 ( -0.037 -1.383 -5.218) 5.398 5.998 ( 0.011 2.034 -6.472) 6.784 7.729 ( 0.969 2.813 18.792) 19.026 7.907 ( 0.362 0.833 24.369) 24.386 9.412 ( -5.977 -5.420 61.616) 62.142 9.453 ( -0.343 0.008 -4.044) 4.059 10.025 ( -0.337 0.175 -0.147) 0.407 10.183 ( 0.046 -0.156 -13.167) 13.168 10.833 ( -0.156 0.050 3.154) 3.158 11.373 ( 0.385 1.936 -30.673) 30.737 13.238 ( -1.373 -6.877 -1.988) 7.290 13.600 ( 1.605 -1.011 -9.986) 10.165 ======================= Grid point 121 (46/80) ======================= q-point: (-0.29 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( 0.000 5.326 7.697) 9.361 1.067 ( -0.000 -2.994 -1.349) 3.284 1.194 ( 0.000 3.383 6.428) 7.264 1.195 ( 0.000 7.490 0.421) 7.502 1.349 ( -0.000 -4.586 2.438) 5.194 1.395 ( -0.000 -1.785 -3.834) 4.229 1.470 ( 0.000 4.249 -3.935) 5.791 1.672 ( -0.000 -6.654 3.090) 7.336 1.815 ( 0.000 1.899 0.167) 1.906 1.921 ( 0.000 1.172 0.009) 1.172 2.063 ( 0.000 4.977 1.418) 5.175 2.134 ( -0.000 -0.669 -0.907) 1.127 2.229 ( -0.000 -4.707 0.260) 4.714 2.364 ( -0.000 -1.076 9.695) 9.754 2.475 ( 0.000 0.567 -5.563) 5.591 2.771 ( -0.000 -1.328 -6.331) 6.469 3.462 ( -0.000 -1.100 10.518) 10.576 3.506 ( 0.000 0.860 5.377) 5.445 3.624 ( 0.000 1.792 18.289) 18.376 3.936 ( -0.000 -0.993 11.352) 11.395 4.092 ( -0.000 -0.272 -5.103) 5.111 4.196 ( -0.000 -0.108 4.092) 4.094 4.877 ( -0.000 -1.102 -17.084) 17.120 5.277 ( 0.000 4.211 11.494) 12.241 5.923 ( -0.000 -0.665 -4.882) 4.927 5.974 ( 0.000 0.864 -7.623) 7.672 7.679 ( 0.000 3.572 18.798) 19.134 7.893 ( 0.000 0.995 24.407) 24.427 9.449 ( 0.000 0.140 -6.181) 6.182 9.548 ( -0.000 -14.490 58.807) 60.566 10.027 ( -0.000 -0.838 2.311) 2.458 10.185 ( -0.000 -0.066 -12.727) 12.727 10.834 ( -0.000 -0.281 3.467) 3.478 11.336 ( 0.000 2.862 -29.562) 29.700 13.331 ( -0.000 -5.552 -3.417) 6.519 13.614 ( 0.000 0.881 -11.492) 11.525 ======================= Grid point 126 (47/80) ======================= q-point: ( 0.43 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 1.025 -0.000 5.297) 5.395 1.058 ( -3.362 0.000 1.167) 3.559 1.176 ( -3.535 0.000 2.401) 4.273 1.194 ( 7.926 -0.000 7.073) 10.623 1.408 ( -0.232 0.000 0.262) 0.350 1.446 ( -4.046 0.000 3.841) 5.579 1.464 ( 0.326 -0.000 -1.299) 1.339 1.670 ( -1.113 0.000 -3.937) 4.091 1.744 ( -0.509 0.000 -1.421) 1.510 1.812 ( 1.438 -0.000 -4.894) 5.101 2.001 ( 4.820 -0.000 1.297) 4.992 2.064 ( 3.624 -0.000 0.038) 3.624 2.279 ( -1.865 0.000 -0.997) 2.115 2.303 ( 1.212 -0.000 6.788) 6.895 2.374 ( -3.988 0.000 -5.676) 6.937 2.878 ( -1.449 0.000 -3.612) 3.892 3.381 ( 0.894 -0.000 7.746) 7.797 3.579 ( 0.029 -0.000 6.495) 6.495 3.714 ( 1.522 -0.000 23.725) 23.774 3.902 ( -1.175 0.000 10.743) 10.807 4.079 ( -0.136 0.000 -2.717) 2.720 4.201 ( -0.985 0.000 -4.362) 4.472 4.825 ( -0.452 0.000 -17.425) 17.431 5.530 ( 1.173 -0.000 12.330) 12.386 5.868 ( -0.149 0.000 -6.007) 6.009 6.043 ( -0.040 0.000 -5.301) 5.301 7.779 ( 2.583 -0.000 18.916) 19.091 7.921 ( 0.519 -0.000 24.341) 24.346 9.355 ( -11.664 0.000 64.679) 65.722 9.457 ( 0.052 -0.000 -5.898) 5.898 10.032 ( -0.511 0.000 -1.264) 1.364 10.177 ( -0.071 0.000 -13.638) 13.638 10.834 ( -0.202 0.000 3.066) 3.073 11.405 ( -0.106 0.000 -32.076) 32.076 13.097 ( -0.290 0.000 0.786) 0.837 13.571 ( 1.285 -0.000 -9.073) 9.164 ======================= Grid point 127 (48/80) ======================= q-point: (-0.43 -0.57 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 0.000 5.670 2.964) 6.398 1.045 ( 0.000 4.625 5.461) 7.157 1.124 ( -0.000 -2.884 1.490) 3.247 1.281 ( -0.000 -2.614 3.031) 4.002 1.381 ( 0.000 3.224 4.422) 5.473 1.432 ( -0.000 -0.021 -1.058) 1.058 1.445 ( -0.000 -0.928 0.310) 0.978 1.630 ( 0.000 3.353 -3.915) 5.155 1.816 ( -0.000 -6.892 -1.395) 7.031 1.827 ( -0.000 -0.587 -4.500) 4.538 2.056 ( -0.000 -2.488 3.570) 4.352 2.093 ( -0.000 -0.735 -0.428) 0.850 2.197 ( 0.000 3.944 -1.518) 4.226 2.353 ( -0.000 -0.499 5.311) 5.334 2.389 ( -0.000 -5.415 -5.123) 7.454 2.844 ( 0.000 2.947 -4.128) 5.072 3.392 ( -0.000 -0.934 8.550) 8.600 3.564 ( 0.000 1.789 6.281) 6.531 3.709 ( 0.000 1.794 22.912) 22.982 3.901 ( -0.000 -0.796 11.235) 11.263 4.082 ( -0.000 -0.331 -3.217) 3.234 4.197 ( -0.000 -0.213 -2.827) 2.835 4.832 ( -0.000 -1.174 -17.321) 17.361 5.485 ( 0.000 5.945 12.042) 13.430 5.882 ( -0.000 -1.513 -5.510) 5.714 6.029 ( 0.000 1.597 -5.579) 5.804 7.778 ( 0.000 2.003 18.656) 18.763 7.920 ( 0.000 0.517 24.317) 24.322 9.303 ( -0.000 -2.357 66.514) 66.556 9.455 ( 0.000 0.189 -5.861) 5.864 10.027 ( 0.000 0.246 -1.641) 1.659 10.179 ( -0.000 -0.266 -13.522) 13.524 10.833 ( 0.000 0.043 2.944) 2.944 11.397 ( 0.000 0.939 -31.563) 31.577 13.135 ( -0.000 -4.716 0.063) 4.717 13.589 ( -0.000 -1.184 -9.459) 9.532 ======================= Grid point 153 (49/80) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( 0.000 0.000 12.654) 12.654 1.145 ( 0.000 0.000 16.616) 16.616 1.152 ( 0.000 0.000 -6.014) 6.014 1.423 ( 0.000 0.000 4.098) 4.098 1.428 ( 0.000 0.000 2.700) 2.700 1.483 ( 0.000 0.000 9.772) 9.772 1.654 ( 0.000 0.000 -9.397) 9.397 1.695 ( 0.000 0.000 -2.440) 2.440 1.762 ( 0.000 0.000 -0.385) 0.385 1.799 ( 0.000 0.000 0.342) 0.342 1.931 ( 0.000 0.000 2.035) 2.035 2.032 ( 0.000 0.000 -3.092) 3.092 2.153 ( 0.000 0.000 1.602) 1.602 2.314 ( 0.000 0.000 -5.408) 5.408 2.601 ( 0.000 0.000 12.630) 12.630 2.966 ( 0.000 0.000 -6.412) 6.412 3.421 ( 0.000 0.000 8.394) 8.394 3.668 ( 0.000 0.000 5.887) 5.887 3.771 ( 0.000 0.000 -5.295) 5.295 3.980 ( 0.000 0.000 -7.997) 7.997 4.151 ( 0.000 0.000 10.393) 10.393 4.511 ( 0.000 0.000 27.512) 27.512 4.566 ( 0.000 0.000 -13.108) 13.108 5.600 ( 0.000 0.000 -20.818) 20.818 5.641 ( 0.000 0.000 10.937) 10.937 5.968 ( 0.000 0.000 -5.141) 5.141 7.895 ( 0.000 0.000 16.509) 16.509 8.215 ( 0.000 0.000 8.356) 8.356 9.463 ( 0.000 0.000 12.008) 12.008 9.913 ( 0.000 0.000 -2.693) 2.693 9.963 ( 0.000 0.000 -8.045) 8.045 10.573 ( 0.000 0.000 -33.693) 33.693 10.976 ( 0.000 0.000 6.528) 6.528 11.216 ( 0.000 0.000 -4.029) 4.029 13.149 ( 0.000 0.000 1.650) 1.650 13.302 ( 0.000 0.000 -6.276) 6.276 ======================= Grid point 154 (50/80) ======================= q-point: ( 0.14 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 4.813 -0.288 10.263) 11.339 1.119 ( -0.064 2.177 13.683) 13.855 1.137 ( 0.376 2.063 -5.567) 5.948 1.388 ( -3.728 -0.765 4.574) 5.950 1.390 ( 0.468 4.488 2.937) 5.384 1.531 ( -0.210 6.407 -4.615) 7.898 1.593 ( 2.390 -5.195 5.066) 7.640 1.702 ( -1.125 4.584 2.439) 5.313 1.771 ( -2.664 -2.514 -2.695) 4.547 1.816 ( -0.369 -5.046 -1.191) 5.197 1.929 ( 2.179 2.216 2.191) 3.803 2.029 ( -0.756 -0.821 -2.952) 3.156 2.207 ( 1.213 -4.476 -0.128) 4.639 2.320 ( -0.424 -1.048 -4.423) 4.565 2.588 ( -1.293 0.737 11.015) 11.115 2.923 ( -1.805 3.992 -6.338) 7.704 3.458 ( 0.908 -3.710 8.971) 9.750 3.660 ( 0.610 1.328 6.047) 6.221 3.788 ( 0.512 -1.374 -3.969) 4.231 3.975 ( 0.107 0.704 -8.101) 8.132 4.155 ( -0.257 -0.592 10.564) 10.583 4.517 ( 0.222 -0.539 27.708) 27.714 4.572 ( -0.194 -0.908 -12.971) 13.004 5.582 ( 0.249 2.414 -5.826) 6.311 5.638 ( 0.513 0.532 -3.741) 3.814 5.950 ( -0.065 1.993 -5.311) 5.673 7.909 ( 1.421 -0.678 16.013) 16.091 8.218 ( 0.314 -0.073 8.191) 8.198 9.469 ( 0.456 -0.335 12.496) 12.509 9.910 ( -0.178 0.236 -2.641) 2.658 9.962 ( 0.004 0.088 -8.049) 8.050 10.587 ( 0.085 -1.459 -32.863) 32.896 10.954 ( -0.966 2.086 5.903) 6.335 11.098 ( -5.550 9.174 1.106) 10.779 13.193 ( -0.425 -5.139 -0.340) 5.168 13.314 ( 0.730 -0.882 -6.051) 6.158 ======================= Grid point 155 (51/80) ======================= q-point: ( 0.29 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 6.006 1.914 5.557) 8.403 1.081 ( -0.249 2.298 -0.262) 2.326 1.122 ( 1.176 0.061 3.896) 4.070 1.328 ( 0.503 2.617 3.015) 4.024 1.364 ( -1.854 0.658 1.590) 2.530 1.414 ( -0.887 6.269 -5.194) 8.189 1.594 ( -2.209 1.801 3.880) 4.814 1.716 ( -2.214 -0.867 1.460) 2.790 1.789 ( 2.859 -4.430 4.055) 6.651 1.885 ( -1.853 -2.189 1.256) 3.130 1.919 ( -0.010 -1.911 -0.416) 1.956 2.054 ( 1.812 -1.443 -2.141) 3.155 2.284 ( -0.607 -3.805 -1.810) 4.256 2.337 ( 1.169 -0.626 -2.330) 2.681 2.550 ( -1.851 1.552 7.911) 8.271 2.811 ( -2.689 5.976 -5.895) 8.814 3.545 ( 0.924 -4.988 9.112) 10.429 3.647 ( 0.970 1.091 6.532) 6.693 3.813 ( 0.416 -0.753 -0.933) 1.269 3.963 ( 0.099 0.810 -8.463) 8.502 4.163 ( -0.250 -0.719 10.996) 11.023 4.530 ( 0.237 -0.685 28.117) 28.126 4.586 ( -0.246 -1.046 -12.543) 12.589 5.536 ( 0.479 3.500 7.909) 8.662 5.637 ( 0.555 0.351 -16.833) 16.846 5.911 ( -0.106 2.501 -5.773) 6.292 7.943 ( 1.917 -0.938 14.694) 14.848 8.223 ( 0.353 -0.061 7.811) 7.819 9.482 ( 0.590 -0.439 13.624) 13.644 9.903 ( -0.252 0.322 -2.340) 2.376 9.960 ( -0.023 0.131 -8.092) 8.093 10.613 ( -0.872 -1.898 -26.795) 26.877 10.830 ( -4.648 10.266 7.497) 13.535 10.933 ( -2.046 2.447 3.180) 4.504 13.275 ( -1.312 -5.810 -3.152) 6.739 13.340 ( 1.340 -0.586 -5.577) 5.766 ======================= Grid point 156 (52/80) ======================= q-point: ( 0.43 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 2.074 2.766 4.971) 6.055 1.052 ( 0.080 0.994 -2.632) 2.815 1.178 ( 3.002 -3.620 1.682) 4.994 1.286 ( -3.414 3.400 1.025) 4.926 1.327 ( 0.794 0.703 -1.453) 1.799 1.340 ( -0.655 1.851 -4.522) 4.930 1.591 ( 1.776 -1.577 6.057) 6.507 1.662 ( -3.130 2.278 2.377) 4.543 1.849 ( 1.234 0.957 4.359) 4.630 1.914 ( -1.207 -4.078 1.302) 4.448 1.959 ( -0.458 -1.815 -0.263) 1.890 2.108 ( 2.188 -1.640 -3.457) 4.408 2.315 ( -1.571 -2.723 0.083) 3.144 2.350 ( 1.479 1.943 -0.974) 2.629 2.507 ( -1.135 1.072 5.644) 5.856 2.706 ( -1.327 3.032 -5.696) 6.588 3.599 ( 0.155 -0.736 7.242) 7.281 3.665 ( 0.709 -1.667 7.624) 7.836 3.817 ( 0.073 0.370 2.097) 2.130 3.954 ( 0.039 0.337 -8.894) 8.900 4.169 ( -0.095 -0.312 11.399) 11.404 4.541 ( 0.094 -0.309 28.381) 28.382 4.597 ( -0.111 -0.434 -12.042) 12.051 5.496 ( 0.250 1.626 11.899) 12.012 5.638 ( 0.242 0.172 -20.339) 20.341 5.879 ( -0.056 1.102 -6.264) 6.360 7.973 ( 0.917 -0.459 13.378) 13.417 8.227 ( 0.143 -0.016 7.495) 7.497 9.493 ( 0.268 -0.201 14.568) 14.572 9.896 ( -0.137 0.170 -1.786) 1.799 9.958 ( -0.021 0.066 -8.162) 8.162 10.599 ( -2.873 1.012 16.172) 16.457 10.687 ( 0.195 2.678 -27.784) 27.913 10.895 ( -0.569 0.742 1.689) 1.930 13.334 ( -1.610 -3.441 -4.490) 5.882 13.356 ( 1.540 0.869 -5.161) 5.455 ======================= Grid point 161 (53/80) ======================= q-point: ( 0.14 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 8.155 -0.000 7.972) 11.404 1.144 ( 0.704 -0.000 9.882) 9.907 1.166 ( 0.815 -0.000 -0.005) 0.815 1.303 ( -5.280 0.000 6.645) 8.487 1.430 ( -0.988 0.000 0.306) 1.034 1.569 ( 1.879 -0.000 3.781) 4.223 1.641 ( -0.864 0.000 -9.025) 9.067 1.679 ( -1.042 0.000 -2.175) 2.411 1.717 ( -4.107 0.000 3.521) 5.410 1.787 ( 2.167 -0.000 1.215) 2.484 1.975 ( 1.993 -0.000 3.510) 4.037 1.986 ( -3.728 0.000 -0.131) 3.731 2.196 ( 2.956 -0.000 -1.560) 3.342 2.302 ( -0.606 0.000 -5.356) 5.390 2.573 ( -2.044 0.000 11.357) 11.539 2.926 ( -3.170 0.000 -6.462) 7.198 3.444 ( 1.874 -0.000 8.429) 8.635 3.680 ( 0.789 -0.000 5.839) 5.892 3.786 ( 1.146 -0.000 -5.202) 5.327 3.983 ( 0.171 -0.000 -7.685) 7.686 4.144 ( -0.526 0.000 10.686) 10.699 4.517 ( 0.516 -0.000 28.329) 28.334 4.561 ( -0.400 0.000 -12.912) 12.918 5.604 ( 0.316 -0.000 -20.428) 20.430 5.656 ( 1.262 -0.000 10.495) 10.570 5.966 ( -0.074 0.000 -4.938) 4.938 7.928 ( 2.678 -0.000 15.496) 15.725 8.223 ( 0.579 -0.000 8.025) 8.046 9.475 ( 0.947 -0.000 12.752) 12.788 9.909 ( -0.360 0.000 -2.681) 2.705 9.963 ( -0.019 0.000 -8.025) 8.025 10.576 ( -0.086 0.000 -29.248) 29.248 10.953 ( -1.868 0.000 5.067) 5.400 11.074 ( -11.174 0.000 -1.420) 11.264 13.145 ( -0.304 0.000 1.932) 1.956 13.318 ( 1.336 -0.000 -6.927) 7.055 ======================= Grid point 162 (54/80) ======================= q-point: ( 0.29 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( 7.507 1.057 3.663) 8.419 1.130 ( 0.589 3.971 4.771) 6.235 1.150 ( 1.063 0.746 2.441) 2.765 1.300 ( -2.535 -3.185 5.417) 6.776 1.387 ( -1.325 2.510 -0.720) 2.928 1.515 ( -1.223 7.572 -5.707) 9.560 1.565 ( -3.866 0.355 3.660) 5.335 1.690 ( -0.400 -0.511 3.152) 3.218 1.754 ( -0.800 -5.268 -4.013) 6.671 1.823 ( 2.650 -1.729 2.008) 3.748 1.913 ( -2.829 1.975 3.640) 5.015 2.040 ( 1.436 -3.460 2.402) 4.450 2.236 ( 0.663 -1.378 -3.229) 3.573 2.322 ( 0.787 -2.431 -4.770) 5.412 2.544 ( -2.109 0.653 9.710) 9.958 2.854 ( -3.562 3.770 -6.227) 8.105 3.494 ( 2.035 -3.053 8.793) 9.527 3.677 ( 0.635 1.254 6.126) 6.285 3.808 ( 1.080 -0.791 -3.988) 4.206 3.978 ( 0.099 0.755 -7.673) 7.711 4.145 ( -0.492 -0.802 11.014) 11.054 4.527 ( 0.591 -0.326 28.918) 28.925 4.564 ( -0.462 -1.023 -12.514) 12.564 5.592 ( 0.494 2.174 -10.018) 10.263 5.661 ( 1.447 1.155 0.312) 1.877 5.948 ( -0.046 2.020 -4.957) 5.353 7.964 ( 2.953 -0.128 14.182) 14.487 8.229 ( 0.554 0.091 7.616) 7.637 9.488 ( 1.133 -0.079 13.753) 13.800 9.903 ( -0.466 0.168 -2.440) 2.490 9.961 ( -0.091 0.092 -8.046) 8.047 10.575 ( -1.974 -0.873 -18.768) 18.892 10.881 ( -8.854 5.592 -1.492) 10.578 10.928 ( -3.338 0.856 2.389) 4.193 13.177 ( -0.758 -4.242 0.827) 4.387 13.344 ( 1.712 -0.898 -7.293) 7.545 ======================= Grid point 163 (55/80) ======================= q-point: ( 0.43 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 1.178 6.967 3.542) 7.904 1.077 ( -0.399 2.169 0.274) 2.223 1.174 ( 3.345 -1.939 2.035) 4.369 1.293 ( -1.900 1.486 1.783) 2.999 1.346 ( -0.664 1.284 -1.115) 1.825 1.397 ( -0.171 5.504 -6.110) 8.226 1.555 ( -0.690 -3.305 6.916) 7.696 1.659 ( -2.863 1.758 3.188) 4.631 1.820 ( -2.193 -2.630 -1.683) 3.815 1.890 ( -1.200 -3.903 -1.932) 4.518 1.907 ( 5.825 -2.042 5.884) 8.528 2.105 ( 1.388 -2.325 0.435) 2.742 2.255 ( -1.420 -2.017 -1.801) 3.054 2.369 ( 0.592 -1.363 -4.171) 4.428 2.510 ( -1.113 0.908 7.829) 7.959 2.745 ( -2.625 4.607 -5.658) 7.754 3.572 ( 1.288 -3.544 8.604) 9.394 3.661 ( 0.080 0.957 6.759) 6.827 3.825 ( 0.549 0.029 -0.976) 1.120 3.965 ( 0.029 0.848 -8.217) 8.260 4.156 ( -0.296 -1.004 11.406) 11.454 4.539 ( 0.442 -0.329 28.939) 28.944 4.579 ( -0.330 -1.298 -11.928) 12.003 5.548 ( 0.476 3.702 3.915) 5.409 5.656 ( 1.010 1.182 -13.041) 13.134 5.909 ( 0.018 2.514 -5.427) 5.981 7.990 ( 1.835 0.526 12.884) 13.025 8.231 ( 0.310 0.235 7.257) 7.268 9.499 ( 0.845 0.184 14.782) 14.807 9.895 ( -0.448 0.094 -1.774) 1.832 9.959 ( -0.120 0.080 -8.114) 8.115 10.542 ( -5.586 -0.924 10.845) 12.234 10.735 ( -2.045 3.416 -22.833) 23.178 10.893 ( -1.502 0.416 1.344) 2.058 13.243 ( -1.299 -4.996 -0.888) 5.238 13.379 ( 1.843 -0.646 -7.391) 7.644 ======================= Grid point 164 (56/80) ======================= q-point: (-0.43 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( -2.768 4.513 6.593) 8.455 1.050 ( -0.342 0.748 -1.854) 2.028 1.219 ( -0.725 3.788 1.002) 3.985 1.266 ( 2.200 -2.967 0.653) 3.751 1.320 ( -0.648 0.662 -2.154) 2.345 1.348 ( 1.093 1.664 -4.717) 5.120 1.566 ( -3.970 0.256 9.442) 10.246 1.660 ( 3.491 -3.015 2.128) 5.080 1.815 ( -1.658 -0.808 0.223) 1.857 1.932 ( -2.044 -2.491 -1.661) 3.625 2.003 ( 5.835 0.486 1.973) 6.179 2.125 ( -0.504 1.207 -2.543) 2.860 2.280 ( -1.760 -3.394 1.412) 4.075 2.367 ( 0.237 1.360 -2.741) 3.069 2.503 ( 0.638 -0.566 5.581) 5.646 2.682 ( -0.705 0.004 -5.108) 5.157 3.608 ( 0.626 0.257 7.186) 7.217 3.663 ( -0.792 -1.071 7.740) 7.854 3.820 ( 0.151 0.733 1.941) 2.080 3.955 ( -0.015 0.393 -8.832) 8.841 4.167 ( -0.101 -0.588 11.601) 11.616 4.545 ( 0.219 0.071 28.875) 28.876 4.594 ( -0.101 -0.752 -12.000) 12.024 5.500 ( 0.072 2.190 10.471) 10.698 5.646 ( 0.418 1.043 -18.986) 19.019 5.879 ( 0.086 1.069 -6.132) 6.225 7.985 ( 0.094 1.516 12.899) 12.988 8.229 ( 0.053 0.309 7.226) 7.233 9.500 ( 0.287 0.600 15.023) 15.037 9.892 ( -0.186 -0.277 -1.480) 1.517 9.957 ( -0.060 -0.037 -8.136) 8.137 10.537 ( -2.143 -5.420 25.029) 25.699 10.692 ( 0.227 1.857 -34.596) 34.647 10.884 ( -0.423 -0.743 0.980) 1.301 13.297 ( -1.251 -3.471 -2.124) 4.257 13.397 ( 1.640 1.151 -7.333) 7.602 ======================= Grid point 165 (57/80) ======================= q-point: (-0.29 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( -2.869 -0.715 7.465) 8.029 1.049 ( -0.155 -1.158 -4.138) 4.300 1.150 ( 0.022 3.659 4.797) 6.033 1.292 ( -1.028 -0.173 3.582) 3.731 1.345 ( 0.785 -3.468 -4.665) 5.865 1.361 ( 0.792 -1.192 -0.734) 1.608 1.552 ( -1.252 -3.140 7.129) 7.890 1.755 ( 5.018 -2.170 0.651) 5.505 1.809 ( -0.709 0.665 1.651) 1.916 1.911 ( -4.936 0.294 -1.667) 5.218 1.978 ( 1.716 6.952 2.090) 7.459 2.089 ( 1.204 2.776 -2.490) 3.918 2.304 ( -1.846 -1.638 -0.207) 2.476 2.350 ( 1.062 1.872 -3.009) 3.699 2.536 ( 0.860 -2.010 6.180) 6.555 2.734 ( 0.805 -5.767 -4.868) 7.590 3.605 ( 0.794 1.390 7.563) 7.730 3.635 ( -1.589 2.212 7.915) 8.371 3.817 ( 0.005 -0.000 1.659) 1.659 3.953 ( -0.035 -0.274 -8.956) 8.960 4.171 ( 0.022 0.065 11.363) 11.363 4.541 ( 0.023 0.632 28.485) 28.492 4.599 ( 0.048 0.188 -12.478) 12.480 5.491 ( -0.168 -1.206 12.508) 12.567 5.635 ( -0.011 0.515 -20.836) 20.842 5.881 ( 0.082 -1.123 -6.376) 6.474 7.951 ( -0.674 1.906 14.229) 14.372 8.223 ( -0.091 0.307 7.558) 7.565 9.488 ( -0.093 0.832 14.274) 14.299 9.898 ( 0.032 -0.485 -2.024) 2.082 9.958 ( -0.007 -0.126 -8.118) 8.119 10.651 ( 1.386 -0.611 -16.343) 16.413 10.683 ( -0.183 -8.611 2.366) 8.932 10.907 ( 0.334 -2.205 2.221) 3.147 13.323 ( -0.703 -1.130 -3.289) 3.548 13.373 ( 0.943 3.919 -6.683) 7.805 ======================= Grid point 166 (58/80) ======================= q-point: (-0.14 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( -0.000 -0.297 9.207) 9.212 1.087 ( -0.000 -3.346 -5.784) 6.682 1.110 ( 0.000 1.083 9.894) 9.953 1.314 ( -0.000 -3.580 4.768) 5.962 1.389 ( -0.000 -1.734 2.166) 2.774 1.425 ( -0.000 -6.089 -5.945) 8.510 1.622 ( -0.000 -5.362 3.686) 6.507 1.723 ( 0.000 9.368 6.883) 11.625 1.835 ( 0.000 1.608 -2.401) 2.890 1.841 ( -0.000 -1.955 0.820) 2.120 1.909 ( 0.000 2.996 0.445) 3.029 2.052 ( 0.000 2.251 -4.367) 4.913 2.276 ( 0.000 3.809 -0.944) 3.924 2.336 ( 0.000 0.681 -3.032) 3.108 2.574 ( -0.000 -1.866 8.712) 8.910 2.846 ( -0.000 -6.583 -5.697) 8.706 3.534 ( 0.000 5.904 9.583) 11.256 3.632 ( -0.000 -1.481 6.399) 6.568 3.808 ( 0.000 1.142 -1.085) 1.575 3.962 ( -0.000 -0.762 -8.634) 8.667 4.166 ( 0.000 0.550 10.878) 10.892 4.528 ( 0.000 0.861 27.801) 27.814 4.589 ( 0.000 0.942 -12.830) 12.865 5.530 ( -0.000 -3.423 9.494) 10.092 5.631 ( -0.000 -0.015 -18.312) 18.312 5.912 ( -0.000 -2.487 -5.922) 6.423 7.918 ( 0.000 1.478 15.546) 15.616 8.218 ( 0.000 0.222 7.990) 7.993 9.475 ( 0.000 0.700 13.154) 13.173 9.906 ( -0.000 -0.420 -2.467) 2.502 9.960 ( -0.000 -0.131 -8.086) 8.087 10.619 ( 0.000 2.443 -34.463) 34.550 10.882 ( -0.000 -10.181 10.648) 14.732 10.968 ( -0.000 -6.611 4.895) 8.226 13.292 ( 0.000 6.041 -4.221) 7.369 13.324 ( 0.000 0.742 -4.831) 4.887 ======================= Grid point 169 (59/80) ======================= q-point: ( 0.29 0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 4.358 -0.000 2.373) 4.962 1.146 ( -1.978 0.000 -1.517) 2.493 1.217 ( 4.499 -0.000 11.289) 12.152 1.236 ( 0.190 -0.000 4.722) 4.725 1.391 ( -0.780 0.000 -2.366) 2.491 1.516 ( -5.559 0.000 1.863) 5.863 1.612 ( -3.833 0.000 -0.303) 3.845 1.632 ( 0.462 -0.000 -8.953) 8.965 1.679 ( -1.265 0.000 3.098) 3.347 1.859 ( 0.850 -0.000 -3.773) 3.868 1.895 ( -0.544 0.000 9.898) 9.913 2.021 ( 2.239 -0.000 3.492) 4.148 2.247 ( 0.918 -0.000 -3.802) 3.912 2.294 ( -0.636 0.000 -6.596) 6.626 2.527 ( -1.591 0.000 10.622) 10.741 2.846 ( -3.192 0.000 -5.918) 6.724 3.497 ( 2.369 -0.000 8.428) 8.755 3.694 ( 0.355 -0.000 5.975) 5.985 3.815 ( 1.205 -0.000 -5.356) 5.490 3.985 ( -0.011 0.000 -7.229) 7.229 4.132 ( -0.456 0.000 11.352) 11.361 4.532 ( 0.723 -0.000 30.224) 30.233 4.549 ( -0.545 0.000 -12.413) 12.425 5.613 ( 0.433 -0.000 -19.542) 19.547 5.694 ( 1.901 -0.000 9.462) 9.651 5.966 ( 0.029 -0.000 -4.431) 4.432 8.000 ( 3.116 -0.000 12.882) 13.254 8.236 ( 0.497 -0.000 7.130) 7.147 9.503 ( 1.355 -0.000 14.579) 14.642 9.898 ( -0.576 0.000 -2.205) 2.279 9.961 ( -0.195 0.000 -8.073) 8.076 10.529 ( -5.520 0.000 -0.737) 5.569 10.815 ( -8.010 0.000 -15.526) 17.471 10.902 ( -2.297 0.000 1.758) 2.893 13.137 ( -0.298 0.000 2.603) 2.620 13.356 ( 1.720 -0.000 -8.327) 8.503 ======================= Grid point 170 (60/80) ======================= q-point: ( 0.43 0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( -1.254 2.267 1.746) 3.124 1.135 ( 0.406 1.661 -0.983) 1.973 1.188 ( 0.923 3.544 7.430) 8.283 1.293 ( 1.940 -0.544 4.289) 4.739 1.372 ( 0.684 2.294 -2.150) 3.218 1.469 ( -2.707 0.658 0.488) 2.828 1.502 ( -0.365 1.809 -0.450) 1.900 1.648 ( -3.004 0.940 4.457) 5.456 1.726 ( -0.981 -6.044 -5.783) 8.422 1.833 ( -2.612 -1.765 -1.319) 3.417 1.951 ( 6.558 -1.021 5.232) 8.452 2.072 ( 1.167 -2.639 1.721) 3.360 2.227 ( -1.589 0.708 -3.275) 3.709 2.324 ( -1.254 -3.494 -5.904) 6.974 2.511 ( -0.456 0.374 9.640) 9.658 2.785 ( -2.079 3.485 -5.256) 6.640 3.539 ( 1.655 -2.206 8.653) 9.082 3.684 ( -0.011 1.462 6.342) 6.508 3.830 ( 0.760 -0.275 -4.323) 4.398 3.978 ( -0.062 0.717 -7.410) 7.444 4.136 ( -0.268 -0.922 11.606) 11.645 4.541 ( 0.543 -0.115 30.131) 30.136 4.554 ( -0.405 -1.177 -11.480) 11.547 5.602 ( 0.372 2.044 -12.847) 13.014 5.697 ( 1.458 1.890 2.959) 3.802 5.949 ( 0.074 2.031 -4.463) 4.904 8.025 ( 2.084 0.795 11.590) 11.803 8.239 ( 0.281 0.225 6.702) 6.712 9.515 ( 1.053 0.289 15.525) 15.563 9.890 ( -0.571 0.096 -1.396) 1.512 9.958 ( -0.213 0.038 -8.145) 8.147 10.452 ( -7.352 -0.726 20.844) 22.115 10.746 ( -1.914 1.177 -30.577) 30.659 10.877 ( -1.660 0.072 0.204) 1.674 13.163 ( -0.452 -3.373 2.083) 3.991 13.383 ( 1.434 -0.987 -8.780) 8.951 ======================= Grid point 171 (61/80) ======================= q-point: ( 0.57 0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( -1.649 9.358 6.544) 11.538 1.061 ( -0.694 1.804 1.149) 2.249 1.225 ( 0.649 -3.766 1.576) 4.134 1.278 ( 0.203 3.192 0.609) 3.256 1.336 ( 0.021 2.220 -2.305) 3.201 1.404 ( 0.444 3.411 -4.331) 5.531 1.548 ( -0.337 1.035 8.725) 8.792 1.620 ( -0.220 -4.747 3.675) 6.007 1.774 ( -1.329 -2.506 -3.403) 4.430 1.870 ( -0.531 -3.062 -3.535) 4.707 2.060 ( 6.296 -2.082 1.642) 6.832 2.110 ( -0.450 -1.716 -0.115) 1.778 2.211 ( -2.772 -2.073 0.410) 3.485 2.354 ( -1.123 -2.095 -5.423) 5.921 2.506 ( 0.305 0.185 7.224) 7.233 2.705 ( -0.797 3.781 -4.349) 5.818 3.598 ( 0.791 -3.055 8.671) 9.228 3.653 ( -0.464 1.742 6.810) 7.044 3.835 ( 0.243 0.543 -1.340) 1.466 3.965 ( -0.029 0.814 -8.148) 8.189 4.151 ( -0.102 -1.130 11.795) 11.849 4.547 ( 0.252 -0.090 30.184) 30.185 4.573 ( -0.169 -1.520 -11.878) 11.976 5.556 ( 0.177 3.910 0.818) 3.999 5.676 ( 0.567 1.925 -10.081) 10.279 5.911 ( 0.065 2.512 -5.134) 5.716 8.018 ( 0.577 1.959 11.597) 11.776 8.236 ( 0.090 0.399 6.654) 6.666 9.515 ( 0.431 0.735 15.840) 15.863 9.885 ( -0.293 -0.184 -0.775) 0.848 9.956 ( -0.098 -0.029 -8.111) 8.112 10.424 ( -3.203 -4.090 28.107) 28.583 10.720 ( -0.017 1.243 -35.295) 35.317 10.866 ( -0.651 -0.479 -0.259) 0.849 13.222 ( -0.471 -4.377 0.715) 4.460 13.413 ( 0.871 -0.803 -8.828) 8.907 ======================= Grid point 172 (62/80) ======================= q-point: (-0.29 0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 0.000 5.258 8.701) 10.167 1.043 ( 0.000 0.348 -1.612) 1.649 1.216 ( 0.000 4.280 1.751) 4.624 1.281 ( -0.000 -1.785 1.550) 2.363 1.320 ( -0.000 -0.341 -3.611) 3.627 1.366 ( 0.000 1.602 -3.658) 3.993 1.510 ( 0.000 0.179 11.097) 11.099 1.724 ( -0.000 -5.290 2.356) 5.791 1.801 ( -0.000 -1.840 -1.442) 2.338 1.882 ( 0.000 0.453 -4.572) 4.594 2.089 ( 0.000 4.032 1.275) 4.228 2.124 ( 0.000 0.042 -0.436) 0.438 2.244 ( -0.000 -3.878 1.391) 4.120 2.369 ( -0.000 -0.311 -5.120) 5.129 2.514 ( -0.000 -1.071 5.819) 5.917 2.674 ( -0.000 -1.189 -3.988) 4.161 3.623 ( 0.000 1.180 6.883) 6.984 3.644 ( -0.000 -1.194 8.336) 8.421 3.822 ( 0.000 0.856 1.633) 1.843 3.954 ( 0.000 0.402 -8.810) 8.819 4.166 ( -0.000 -0.680 11.729) 11.748 4.548 ( 0.000 0.233 29.452) 29.453 4.593 ( -0.000 -0.908 -12.284) 12.317 5.501 ( 0.000 2.459 9.671) 9.979 5.652 ( 0.000 1.441 -18.199) 18.256 5.881 ( 0.000 1.054 -6.075) 6.166 7.984 ( 0.000 2.417 12.919) 13.143 8.229 ( 0.000 0.439 7.038) 7.051 9.503 ( 0.000 0.975 15.259) 15.290 9.890 ( -0.000 -0.513 -1.342) 1.437 9.956 ( -0.000 -0.102 -8.085) 8.086 10.511 ( -0.000 -8.665 26.606) 27.982 10.695 ( 0.000 1.932 -35.629) 35.681 10.878 ( -0.000 -1.409 0.657) 1.555 13.282 ( -0.000 -3.309 -1.096) 3.486 13.418 ( 0.000 1.077 -8.340) 8.409 ======================= Grid point 177 (63/80) ======================= q-point: ( 0.43 0.43 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( -2.026 0.000 1.623) 2.596 1.112 ( -0.006 0.000 1.737) 1.737 1.257 ( -0.223 0.000 5.605) 5.609 1.340 ( 4.734 -0.000 7.471) 8.845 1.414 ( -1.798 0.000 0.668) 1.918 1.417 ( 2.380 -0.000 -1.684) 2.915 1.523 ( -3.803 0.000 -0.709) 3.869 1.625 ( -2.571 0.000 2.330) 3.470 1.665 ( 2.214 -0.000 -7.464) 7.785 1.765 ( -4.207 0.000 -0.330) 4.220 2.018 ( 5.785 -0.000 1.973) 6.112 2.068 ( 1.369 -0.000 0.300) 1.402 2.242 ( -3.523 0.000 -4.644) 5.829 2.244 ( -0.561 0.000 -2.602) 2.661 2.511 ( 0.001 -0.000 9.817) 9.817 2.797 ( -1.025 0.000 -4.995) 5.099 3.539 ( 1.077 -0.000 8.373) 8.442 3.697 ( 0.005 -0.000 6.247) 6.247 3.835 ( 0.448 -0.000 -5.713) 5.731 3.983 ( -0.082 0.000 -7.060) 7.061 4.125 ( -0.122 0.000 11.773) 11.774 4.539 ( -0.264 0.000 -11.952) 11.955 4.546 ( 0.345 -0.000 31.858) 31.860 5.621 ( 0.207 -0.000 -18.822) 18.823 5.731 ( 0.991 -0.000 8.590) 8.647 5.967 ( 0.061 -0.000 -3.964) 3.964 8.053 ( 1.298 -0.000 10.294) 10.376 8.243 ( 0.133 -0.000 6.244) 6.245 9.528 ( 0.687 -0.000 16.273) 16.288 9.885 ( -0.421 0.000 -0.617) 0.747 9.955 ( -0.173 0.000 -8.285) 8.287 10.369 ( -5.116 0.000 28.586) 29.040 10.739 ( -0.639 0.000 -35.139) 35.144 10.861 ( -1.002 0.000 -0.907) 1.351 13.132 ( -0.105 0.000 3.174) 3.176 13.387 ( 0.782 -0.000 -9.404) 9.437 ======================= Grid point 178 (64/80) ======================= q-point: (-0.43 -0.57 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 0.000 1.965 2.894) 3.498 1.130 ( 0.000 2.200 -0.193) 2.208 1.188 ( 0.000 3.158 7.965) 8.568 1.329 ( 0.000 2.847 1.832) 3.385 1.389 ( 0.000 3.550 -2.005) 4.077 1.459 ( 0.000 3.268 -1.252) 3.500 1.498 ( -0.000 -7.080 4.132) 8.197 1.593 ( 0.000 2.003 3.758) 4.258 1.717 ( -0.000 -3.255 -6.343) 7.129 1.796 ( -0.000 -5.677 -1.635) 5.908 2.072 ( -0.000 -1.697 0.024) 1.697 2.086 ( -0.000 -1.239 -0.460) 1.321 2.176 ( 0.000 1.544 -0.012) 1.544 2.296 ( -0.000 -3.854 -4.649) 6.039 2.511 ( 0.000 0.118 8.694) 8.695 2.763 ( 0.000 3.339 -4.585) 5.672 3.560 ( -0.000 -1.851 8.620) 8.817 3.682 ( 0.000 1.691 6.453) 6.671 3.839 ( -0.000 -0.117 -4.540) 4.541 3.977 ( 0.000 0.673 -7.375) 7.406 4.133 ( -0.000 -0.936 11.827) 11.864 4.548 ( -0.000 -0.040 31.650) 31.650 4.548 ( -0.000 -1.247 -11.915) 11.980 5.607 ( 0.000 2.034 -13.529) 13.682 5.716 ( 0.000 2.224 3.553) 4.192 5.950 ( 0.000 2.028 -4.221) 4.683 8.050 ( 0.000 1.315 10.293) 10.377 8.242 ( 0.000 0.257 6.218) 6.224 9.529 ( 0.000 0.472 16.420) 16.427 9.882 ( 0.000 0.031 -0.186) 0.189 9.954 ( 0.000 -0.015 -8.241) 8.241 10.353 ( -0.000 -1.952 30.450) 30.513 10.732 ( 0.000 0.470 -36.129) 36.132 10.857 ( -0.000 -0.178 -1.113) 1.127 13.158 ( -0.000 -3.060 2.599) 4.014 13.401 ( -0.000 -1.049 -9.424) 9.483 ======================= Grid point 204 (65/80) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 0.000 0.000 -8.802) 8.802 1.009 ( 0.000 0.000 8.802) 8.802 1.435 ( 0.000 0.000 -13.205) 13.205 1.435 ( 0.000 0.000 13.205) 13.205 1.464 ( 0.000 0.000 -0.251) 0.251 1.464 ( 0.000 0.000 0.251) 0.251 1.623 ( 0.000 0.000 -5.177) 5.177 1.623 ( 0.000 0.000 5.177) 5.177 1.779 ( 0.000 0.000 -1.762) 1.762 1.779 ( 0.000 0.000 1.763) 1.763 1.976 ( 0.000 0.000 -2.623) 2.623 1.976 ( 0.000 0.000 2.623) 2.623 2.214 ( 0.000 0.000 -4.505) 4.505 2.214 ( 0.000 0.000 4.505) 4.505 2.814 ( 0.000 0.000 -9.398) 9.398 2.814 ( 0.000 0.000 9.398) 9.398 3.602 ( 0.000 0.000 -9.895) 9.895 3.602 ( 0.000 0.000 9.895) 9.895 3.809 ( 0.000 0.000 -8.683) 8.683 3.809 ( 0.000 0.000 8.683) 8.683 4.349 ( 0.000 0.000 -10.156) 10.156 4.349 ( 0.000 0.000 10.156) 10.156 5.103 ( 0.000 0.000 -29.916) 29.916 5.103 ( 0.000 0.000 29.916) 29.916 5.832 ( 0.000 0.000 -8.698) 8.698 5.832 ( 0.000 0.000 8.698) 8.698 8.166 ( 0.000 0.000 -10.519) 10.519 8.166 ( 0.000 0.000 10.519) 10.519 9.884 ( 0.000 0.000 -0.485) 0.485 9.884 ( 0.000 0.000 0.485) 0.485 9.921 ( 0.000 0.000 -31.807) 31.807 9.921 ( 0.000 0.000 31.807) 31.807 11.107 ( 0.000 0.000 -6.680) 6.680 11.107 ( 0.000 0.000 6.680) 6.680 13.201 ( 0.000 0.000 -3.958) 3.958 13.201 ( 0.000 0.000 3.958) 3.958 ======================= Grid point 206 (66/80) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 1.739 1.536 -7.535) 7.884 1.008 ( 1.739 1.537 7.535) 7.884 1.356 ( -1.773 5.434 -9.946) 11.472 1.356 ( -1.773 5.434 9.946) 11.472 1.437 ( -0.361 2.737 -1.283) 3.044 1.437 ( -0.361 2.737 1.283) 3.044 1.694 ( -1.971 -5.025 -4.665) 7.134 1.694 ( -1.971 -5.025 4.665) 7.134 1.774 ( 1.131 -0.842 -3.610) 3.875 1.774 ( 1.131 -0.842 3.610) 3.875 1.974 ( 1.649 1.214 -2.645) 3.346 1.974 ( 1.649 1.214 2.645) 3.346 2.239 ( -0.277 -2.978 -3.375) 4.510 2.239 ( -0.277 -2.978 3.375) 4.510 2.778 ( -1.785 3.034 -8.636) 9.325 2.778 ( -1.785 3.034 8.636) 9.325 3.639 ( 0.688 -3.656 -9.296) 10.013 3.639 ( 0.688 -3.656 9.296) 10.013 3.803 ( 0.477 1.026 -8.685) 8.758 3.803 ( 0.477 1.026 8.685) 8.758 4.356 ( -0.128 -0.847 -10.269) 10.305 4.356 ( -0.128 -0.847 10.269) 10.305 5.110 ( 0.371 -0.537 -29.888) 29.895 5.110 ( 0.371 -0.537 29.888) 29.895 5.811 ( 0.222 2.704 -8.921) 9.324 5.811 ( 0.222 2.704 8.921) 9.324 8.170 ( 0.540 -0.143 -10.133) 10.149 8.170 ( 0.540 -0.143 10.133) 10.149 9.879 ( -0.512 0.015 -1.201) 1.306 9.879 ( -0.512 0.015 1.201) 1.306 9.937 ( 1.297 -0.830 -30.384) 30.423 9.937 ( 1.297 -0.830 30.385) 30.424 11.059 ( -2.703 3.606 -4.440) 6.326 11.059 ( -2.703 3.606 4.440) 6.326 13.222 ( 0.126 -2.242 -3.269) 3.966 13.222 ( 0.126 -2.242 3.269) 3.966 ======================= Grid point 208 (67/80) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 2.419 2.613 -5.004) 6.142 0.998 ( 2.419 2.613 5.004) 6.142 1.268 ( -0.921 3.143 -7.437) 8.126 1.268 ( -0.921 3.143 7.437) 8.126 1.377 ( -1.356 3.406 -0.442) 3.693 1.377 ( -1.357 3.406 0.442) 3.693 1.682 ( -2.127 0.353 -4.088) 4.621 1.682 ( -2.127 0.353 4.088) 4.621 1.864 ( 0.318 -6.353 -3.356) 7.192 1.864 ( 0.318 -6.353 3.356) 7.192 1.978 ( 2.305 1.199 -5.280) 5.885 1.978 ( 2.305 1.199 5.280) 5.885 2.289 ( 0.182 -3.083 -2.008) 3.684 2.289 ( 0.182 -3.083 2.008) 3.684 2.690 ( -2.527 4.391 -6.679) 8.383 2.690 ( -2.527 4.391 6.679) 8.383 3.712 ( 0.548 -3.773 -7.764) 8.649 3.712 ( 0.548 -3.773 7.764) 8.649 3.793 ( 0.694 0.899 -8.447) 8.523 3.793 ( 0.694 0.899 8.447) 8.523 4.370 ( -0.147 -1.004 -10.452) 10.501 4.370 ( -0.147 -1.004 10.452) 10.501 5.126 ( 0.433 -0.789 -29.872) 29.886 5.126 ( 0.433 -0.789 29.872) 29.886 5.760 ( 0.316 3.588 -9.507) 10.166 5.760 ( 0.316 3.588 9.507) 10.166 8.180 ( 0.657 -0.157 -9.216) 9.240 8.180 ( 0.657 -0.157 9.216) 9.240 9.875 ( -0.288 -0.059 -0.895) 0.942 9.875 ( -0.288 -0.059 0.895) 0.942 9.969 ( 1.297 -0.999 -31.550) 31.593 9.969 ( 1.297 -0.999 31.550) 31.593 10.954 ( -3.302 4.302 -1.972) 5.771 10.954 ( -3.302 4.302 1.972) 5.771 13.265 ( 0.080 -2.619 -1.876) 3.222 13.265 ( 0.080 -2.619 1.876) 3.222 ======================= Grid point 210 (68/80) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 1.326 1.393 -4.146) 4.570 0.986 ( 1.326 1.393 4.146) 4.570 1.237 ( 0.056 0.419 -4.278) 4.299 1.237 ( 0.056 0.419 4.278) 4.299 1.311 ( -1.420 2.004 -1.166) 2.719 1.311 ( -1.420 2.004 1.166) 2.719 1.666 ( -0.456 -0.045 -2.045) 2.096 1.666 ( -0.456 -0.045 2.046) 2.096 1.942 ( -0.166 -2.739 -1.298) 3.036 1.942 ( -0.166 -2.739 1.298) 3.036 1.986 ( 0.998 0.212 -8.154) 8.218 1.986 ( 0.998 0.212 8.154) 8.218 2.332 ( 0.435 -1.474 -1.168) 1.930 2.332 ( 0.435 -1.474 1.168) 1.930 2.604 ( -1.407 2.541 -4.893) 5.690 2.604 ( -1.407 2.541 4.893) 5.690 3.749 ( 0.044 -0.572 -7.783) 7.804 3.749 ( 0.044 -0.572 7.783) 7.804 3.800 ( 0.445 -0.600 -6.367) 6.411 3.800 ( 0.445 -0.600 6.367) 6.411 4.381 ( -0.064 -0.429 -10.533) 10.542 4.381 ( -0.064 -0.429 10.534) 10.542 5.140 ( 0.180 -0.409 -29.942) 29.946 5.140 ( 0.180 -0.409 29.942) 29.946 5.718 ( 0.158 1.692 -10.117) 10.258 5.718 ( 0.158 1.692 10.117) 10.258 8.188 ( 0.286 -0.062 -8.426) 8.431 8.188 ( 0.286 -0.062 8.426) 8.431 9.874 ( -0.079 -0.035 -0.973) 0.976 9.874 ( -0.079 -0.035 0.973) 0.976 9.992 ( 0.541 -0.452 -32.974) 32.981 9.992 ( 0.541 -0.452 32.974) 32.981 10.873 ( -1.452 1.858 -5.386) 5.879 10.873 ( -1.452 1.858 5.386) 5.879 13.297 ( 0.012 -1.112 -0.639) 1.283 13.297 ( 0.012 -1.112 0.639) 1.283 ======================= Grid point 220 (69/80) ======================= q-point: ( 0.14 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 3.102 -0.000 -6.261) 6.988 1.050 ( 3.102 -0.000 6.261) 6.988 1.382 ( -3.362 0.000 -2.226) 4.032 1.382 ( -3.362 0.000 2.226) 4.032 1.441 ( -1.441 0.000 -7.131) 7.275 1.441 ( -1.441 0.000 7.131) 7.275 1.633 ( -0.489 0.000 -2.511) 2.559 1.633 ( -0.489 0.000 2.511) 2.559 1.778 ( -0.061 0.000 -2.275) 2.275 1.778 ( -0.061 0.000 2.275) 2.275 2.007 ( 2.339 -0.000 -0.905) 2.508 2.007 ( 2.339 -0.000 0.905) 2.508 2.204 ( -0.689 0.000 -3.390) 3.459 2.204 ( -0.689 0.000 3.390) 3.459 2.775 ( -2.939 0.000 -9.188) 9.647 2.775 ( -2.939 0.000 9.188) 9.647 3.621 ( 1.528 -0.000 -9.455) 9.577 3.621 ( 1.528 -0.000 9.455) 9.577 3.820 ( 0.703 -0.000 -8.265) 8.295 3.820 ( 0.703 -0.000 8.265) 8.295 4.346 ( -0.247 0.000 -10.202) 10.205 4.346 ( -0.247 0.000 10.202) 10.205 5.113 ( 0.790 -0.000 -29.749) 29.760 5.113 ( 0.790 -0.000 29.749) 29.760 5.838 ( 0.489 -0.000 -8.232) 8.246 5.838 ( 0.489 -0.000 8.232) 8.246 8.178 ( 0.968 -0.000 -9.654) 9.703 8.178 ( 0.968 -0.000 9.654) 9.703 9.872 ( -0.513 0.000 -3.251) 3.291 9.872 ( -0.513 0.000 3.250) 3.290 9.952 ( 2.112 -0.000 -28.093) 28.172 9.952 ( 2.112 -0.000 28.093) 28.173 11.039 ( -5.499 0.000 -3.394) 6.462 11.039 ( -5.499 0.000 3.394) 6.462 13.206 ( 0.359 -0.000 -4.510) 4.525 13.206 ( 0.359 -0.000 4.510) 4.525 ======================= Grid point 222 (70/80) ======================= q-point: ( 0.29 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 2.967 2.021 -3.555) 5.052 1.070 ( 2.967 2.021 3.555) 5.052 1.316 ( -1.170 3.259 -6.348) 7.231 1.316 ( -1.170 3.259 6.348) 7.231 1.403 ( -1.988 2.812 -4.466) 5.640 1.403 ( -1.988 2.812 4.466) 5.640 1.647 ( -2.352 -2.592 -4.630) 5.804 1.647 ( -2.352 -2.592 4.630) 5.804 1.783 ( -0.096 -1.875 -3.786) 4.226 1.783 ( -0.096 -1.875 3.786) 4.226 2.029 ( 2.309 0.762 -4.844) 5.420 2.029 ( 2.309 0.762 4.844) 5.420 2.229 ( -0.490 -3.537 -3.498) 4.999 2.229 ( -0.490 -3.537 3.498) 4.999 2.717 ( -2.871 2.771 -8.033) 8.970 2.717 ( -2.871 2.771 8.033) 8.970 3.666 ( 1.546 -2.922 -8.614) 9.227 3.666 ( 1.546 -2.922 8.614) 9.227 3.818 ( 0.547 1.084 -8.067) 8.158 3.818 ( 0.547 1.084 8.067) 8.158 4.351 ( -0.243 -0.925 -10.291) 10.335 4.351 ( -0.243 -0.925 10.291) 10.335 5.125 ( 0.902 -0.272 -29.590) 29.605 5.125 ( 0.902 -0.272 29.590) 29.605 5.821 ( 0.649 2.824 -8.089) 8.592 5.821 ( 0.649 2.824 8.089) 8.592 8.190 ( 0.931 0.083 -8.712) 8.761 8.190 ( 0.931 0.083 8.712) 8.761 9.869 ( -0.247 -0.155 -2.033) 2.054 9.869 ( -0.247 -0.155 2.032) 2.053 9.979 ( 2.113 -0.237 -29.698) 29.774 9.979 ( 2.113 -0.237 29.698) 29.774 10.950 ( -6.159 1.991 -1.356) 6.613 10.950 ( -6.159 1.991 1.356) 6.613 13.228 ( 0.404 -2.019 -4.422) 4.878 13.228 ( 0.404 -2.019 4.422) 4.878 ======================= Grid point 224 (71/80) ======================= q-point: ( 0.43 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 1.544 3.739 -2.210) 4.609 1.051 ( 1.545 3.739 2.210) 4.609 1.267 ( 0.830 2.516 -6.168) 6.713 1.267 ( 0.830 2.516 6.168) 6.713 1.326 ( -2.212 2.681 -1.374) 3.738 1.326 ( -2.212 2.681 1.374) 3.738 1.659 ( -0.234 -1.023 -3.499) 3.653 1.659 ( -0.234 -1.023 3.499) 3.653 1.835 ( -2.187 -5.180 -3.040) 6.392 1.835 ( -2.187 -5.180 3.040) 6.392 2.039 ( 2.466 0.976 -6.418) 6.944 2.039 ( 2.466 0.976 6.418) 6.944 2.286 ( -0.681 -3.812 -4.000) 5.567 2.286 ( -0.681 -3.812 4.000) 5.567 2.636 ( -1.618 3.486 -5.731) 6.901 2.636 ( -1.618 3.486 5.731) 6.901 3.729 ( 0.900 -2.605 -7.314) 7.816 3.729 ( 0.900 -2.605 7.314) 7.816 3.803 ( 0.122 0.911 -7.887) 7.940 3.803 ( 0.122 0.911 7.887) 7.940 4.366 ( -0.132 -1.134 -10.414) 10.477 4.366 ( -0.132 -1.134 10.414) 10.477 5.139 ( 0.627 -0.258 -29.545) 29.552 5.139 ( 0.627 -0.258 29.545) 29.552 5.771 ( 0.551 3.932 -8.657) 9.524 5.771 ( 0.551 3.932 8.657) 9.524 8.195 ( 0.474 0.306 -7.990) 8.010 8.195 ( 0.474 0.307 7.990) 8.010 9.870 ( -0.105 -0.193 -0.911) 0.937 9.870 ( -0.105 -0.193 0.911) 0.937 10.002 ( 1.457 0.147 -32.062) 32.095 10.002 ( 1.457 0.147 32.062) 32.095 10.862 ( -4.227 0.904 -5.747) 7.191 10.862 ( -4.227 0.904 5.747) 7.191 13.269 ( 0.308 -2.331 -3.645) 4.337 13.269 ( 0.308 -2.331 3.645) 4.337 ======================= Grid point 226 (72/80) ======================= q-point: (-0.43 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( -0.692 3.464 -4.536) 5.749 0.992 ( -0.692 3.464 4.536) 5.749 1.250 ( 0.727 1.396 -2.577) 3.020 1.250 ( 0.727 1.396 2.577) 3.020 1.297 ( 0.318 -0.905 -1.352) 1.658 1.297 ( 0.318 -0.905 1.352) 1.658 1.676 ( 1.543 -0.265 -1.563) 2.213 1.676 ( 1.543 -0.265 1.563) 2.213 1.867 ( -4.652 -3.461 -4.665) 7.442 1.867 ( -4.652 -3.461 4.665) 7.442 2.057 ( 3.482 1.760 -3.593) 5.304 2.057 ( 3.482 1.760 3.593) 5.304 2.319 ( -1.599 -1.674 -2.333) 3.287 2.319 ( -1.599 -1.674 2.333) 3.287 2.594 ( 0.423 0.193 -4.236) 4.261 2.594 ( 0.423 0.193 4.236) 4.261 3.757 ( 0.634 0.031 -7.607) 7.633 3.757 ( 0.634 0.031 7.607) 7.633 3.797 ( -0.620 -0.175 -6.325) 6.358 3.797 ( -0.620 -0.175 6.325) 6.358 4.380 ( -0.006 -0.566 -10.529) 10.545 4.380 ( -0.006 -0.566 10.529) 10.545 5.145 ( 0.213 0.156 -29.763) 29.764 5.145 ( 0.213 0.156 29.763) 29.764 5.723 ( 0.229 2.211 -9.779) 10.028 5.723 ( 0.229 2.212 9.779) 10.028 8.191 ( -0.034 0.481 -8.103) 8.117 8.191 ( -0.034 0.481 8.103) 8.117 9.873 ( -0.037 -0.182 -0.969) 0.986 9.873 ( -0.037 -0.182 0.969) 0.986 10.004 ( 0.445 1.001 -33.288) 33.306 10.004 ( 0.445 1.001 33.288) 33.306 10.839 ( -1.234 -2.199 -6.951) 7.395 10.839 ( -1.234 -2.199 6.951) 7.395 13.300 ( 0.207 -0.899 -2.577) 2.737 13.300 ( 0.207 -0.899 2.577) 2.737 ======================= Grid point 228 (73/80) ======================= q-point: (-0.29 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( -1.093 -0.081 -6.030) 6.129 0.951 ( -1.093 -0.081 6.030) 6.129 1.248 ( 0.622 -0.618 -5.136) 5.211 1.248 ( 0.622 -0.618 5.136) 5.211 1.336 ( 0.403 -2.597 -1.731) 3.147 1.336 ( 0.403 -2.597 1.731) 3.147 1.706 ( 2.917 -0.230 -6.289) 6.936 1.706 ( 2.917 -0.230 6.289) 6.936 1.852 ( -4.741 -2.029 -3.329) 6.138 1.852 ( -4.741 -2.029 3.329) 6.138 2.032 ( 1.998 5.568 -3.147) 6.701 2.032 ( 1.998 5.568 3.147) 6.701 2.311 ( -0.949 0.366 -1.098) 1.497 2.311 ( -0.949 0.366 1.098) 1.497 2.640 ( 1.168 -4.112 -4.934) 6.528 2.640 ( 1.168 -4.112 4.934) 6.528 3.756 ( 0.680 1.332 -7.240) 7.393 3.756 ( 0.680 1.332 7.240) 7.393 3.780 ( -1.073 0.691 -7.444) 7.552 3.780 ( -1.073 0.691 7.444) 7.552 4.382 ( 0.047 0.322 -10.582) 10.587 4.382 ( 0.047 0.322 10.582) 10.587 5.138 ( -0.049 0.862 -30.008) 30.020 5.138 ( -0.049 0.862 30.008) 30.020 5.716 ( -0.026 -1.292 -10.413) 10.493 5.716 ( -0.026 -1.292 10.413) 10.493 8.181 ( -0.241 0.509 -8.956) 8.974 8.181 ( -0.241 0.509 8.956) 8.974 9.876 ( 0.049 -0.202 -0.776) 0.803 9.876 ( 0.049 -0.202 0.776) 0.803 9.982 ( -0.239 1.707 -33.134) 33.179 9.982 ( -0.239 1.707 33.134) 33.179 10.898 ( 0.612 -5.095 -4.355) 6.730 10.898 ( 0.612 -5.095 4.355) 6.730 13.299 ( 0.085 1.304 -1.089) 1.701 13.299 ( 0.085 1.304 1.089) 1.701 ======================= Grid point 230 (74/80) ======================= q-point: (-0.14 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( -0.000 -2.170 -6.840) 7.176 0.966 ( -0.000 -2.170 6.840) 7.176 1.287 ( -0.000 -3.765 -8.279) 9.095 1.287 ( -0.000 -3.765 8.279) 9.095 1.384 ( -0.000 -3.349 -2.457) 4.154 1.384 ( -0.000 -3.349 2.457) 4.154 1.739 ( -0.000 -1.157 -6.936) 7.032 1.739 ( -0.000 -1.157 6.936) 7.032 1.819 ( 0.000 3.852 -3.068) 4.924 1.819 ( 0.000 3.852 3.068) 4.924 1.961 ( 0.000 2.420 -4.451) 5.066 1.961 ( 0.000 2.420 4.451) 5.066 2.286 ( 0.000 2.305 -1.880) 2.974 2.286 ( 0.000 2.305 1.880) 2.974 2.724 ( -0.000 -4.788 -6.939) 8.431 2.724 ( -0.000 -4.788 6.939) 8.431 3.706 ( 0.000 4.540 -7.770) 8.999 3.706 ( 0.000 4.540 7.770) 8.999 3.782 ( -0.000 -1.106 -9.063) 9.130 3.782 ( -0.000 -1.106 9.063) 9.130 4.372 ( 0.000 0.945 -10.469) 10.512 4.372 ( 0.000 0.945 10.469) 10.512 5.121 ( 0.000 1.026 -29.989) 30.006 5.121 ( 0.000 1.026 29.989) 30.006 5.757 ( -0.000 -3.452 -9.881) 10.467 5.757 ( -0.000 -3.452 9.881) 10.467 8.172 ( 0.000 0.374 -9.842) 9.850 8.172 ( 0.000 0.374 9.842) 9.850 9.880 ( -0.000 -0.231 -0.622) 0.664 9.880 ( -0.000 -0.231 0.622) 0.664 9.952 ( 0.000 1.715 -32.599) 32.644 9.952 ( 0.000 1.715 32.599) 32.644 10.995 ( -0.000 -5.812 -2.365) 6.275 10.995 ( -0.000 -5.812 2.365) 6.275 13.264 ( 0.000 2.773 -1.069) 2.972 13.264 ( 0.000 2.773 1.069) 2.972 ======================= Grid point 236 (75/80) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( 1.567 -0.000 -1.446) 2.132 1.115 ( 1.567 -0.000 1.446) 2.132 1.323 ( -0.777 0.000 -3.563) 3.647 1.323 ( -0.777 0.000 3.563) 3.647 1.437 ( 1.384 -0.000 -9.899) 9.995 1.437 ( 1.384 -0.000 9.899) 9.995 1.569 ( -4.416 0.000 -2.521) 5.085 1.569 ( -4.416 0.000 2.521) 5.085 1.773 ( -1.078 0.000 -4.967) 5.082 1.773 ( -1.078 0.000 4.967) 5.082 2.052 ( 1.132 -0.000 -3.676) 3.847 2.052 ( 1.132 -0.000 3.676) 3.846 2.193 ( -0.042 0.000 -1.611) 1.612 2.193 ( -0.042 0.000 1.611) 1.612 2.709 ( -2.267 0.000 -8.239) 8.546 2.709 ( -2.267 0.000 8.239) 8.546 3.663 ( 1.887 -0.000 -8.469) 8.677 3.663 ( 1.887 -0.000 8.469) 8.677 3.832 ( 0.277 -0.000 -7.737) 7.742 3.832 ( 0.277 -0.000 7.737) 7.742 4.340 ( -0.247 0.000 -10.200) 10.203 4.340 ( -0.247 0.000 10.200) 10.203 5.135 ( 1.066 -0.000 -29.322) 29.342 5.135 ( 1.066 -0.000 29.322) 29.342 5.854 ( 0.832 -0.000 -7.089) 7.137 5.854 ( 0.832 -0.000 7.089) 7.137 8.201 ( 0.817 -0.000 -7.768) 7.811 8.201 ( 0.817 -0.000 7.768) 7.811 9.866 ( -0.029 0.000 -1.362) 1.362 9.866 ( -0.029 0.000 1.361) 1.362 10.004 ( 2.197 -0.000 -30.275) 30.355 10.004 ( 2.197 -0.000 30.276) 30.355 10.886 ( -6.959 0.000 -4.199) 8.128 10.886 ( -6.959 0.000 4.199) 8.128 13.217 ( 0.553 -0.000 -5.747) 5.774 13.217 ( 0.553 -0.000 5.747) 5.774 ======================= Grid point 238 (76/80) ======================= q-point: ( 0.43 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 0.164 1.679 -1.540) 2.284 1.109 ( 0.164 1.679 1.540) 2.284 1.313 ( 1.098 1.819 -4.299) 4.795 1.313 ( 1.098 1.819 4.299) 4.796 1.377 ( -0.466 5.957 -4.914) 7.736 1.377 ( -0.466 5.957 4.914) 7.736 1.597 ( -1.217 -5.572 -6.159) 8.394 1.597 ( -1.217 -5.572 6.159) 8.394 1.761 ( -2.036 -1.437 -5.101) 5.677 1.761 ( -2.036 -1.437 5.101) 5.677 2.064 ( 0.967 -0.288 -4.023) 4.147 2.064 ( 0.967 -0.288 4.022) 4.147 2.219 ( -0.405 -2.815 -3.766) 4.719 2.219 ( -0.405 -2.815 3.766) 4.719 2.669 ( -1.151 2.336 -6.925) 7.398 2.669 ( -1.151 2.336 6.925) 7.398 3.701 ( 1.280 -2.102 -7.752) 8.133 3.701 ( 1.280 -2.102 7.752) 8.133 3.823 ( -0.019 1.183 -7.835) 7.923 3.823 ( -0.019 1.183 7.835) 7.923 4.346 ( -0.150 -1.013 -10.223) 10.274 4.346 ( -0.150 -1.013 10.223) 10.274 5.146 ( 0.789 0.055 -29.151) 29.162 5.146 ( 0.789 0.055 29.151) 29.162 5.838 ( 0.697 3.023 -6.960) 7.620 5.838 ( 0.697 3.023 6.960) 7.620 8.206 ( 0.421 0.331 -7.076) 7.096 8.206 ( 0.421 0.331 7.076) 7.096 9.868 ( 0.034 -0.086 -0.481) 0.489 9.868 ( 0.034 -0.086 0.480) 0.489 10.025 ( 1.612 0.283 -32.109) 32.151 10.025 ( 1.612 0.283 32.110) 32.151 10.812 ( -5.036 -0.014 -8.072) 9.514 10.812 ( -5.036 -0.014 8.072) 9.514 13.238 ( 0.430 -1.820 -5.819) 6.112 13.238 ( 0.430 -1.820 5.819) 6.112 ======================= Grid point 240 (77/80) ======================= q-point: ( 0.57 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( -0.329 4.621 -2.005) 5.048 1.059 ( -0.329 4.621 2.005) 5.048 1.291 ( 0.831 1.893 -5.030) 5.438 1.291 ( 0.831 1.893 5.030) 5.438 1.300 ( -0.229 2.454 -1.666) 2.975 1.300 ( -0.229 2.455 1.666) 2.975 1.675 ( 1.773 -3.572 -2.323) 4.615 1.675 ( 1.773 -3.572 2.323) 4.615 1.766 ( -3.412 -2.284 -6.128) 7.377 1.766 ( -3.412 -2.284 6.128) 7.377 2.093 ( 1.932 -1.153 -1.492) 2.699 2.093 ( 1.931 -1.153 1.492) 2.699 2.257 ( -1.417 -3.008 -4.162) 5.327 2.257 ( -1.417 -3.008 4.162) 5.327 2.620 ( -0.100 2.499 -4.813) 5.424 2.620 ( -0.100 2.499 4.813) 5.424 3.748 ( 0.580 -2.192 -6.577) 6.956 3.748 ( 0.580 -2.192 6.577) 6.956 3.799 ( -0.291 1.413 -8.254) 8.379 3.799 ( -0.291 1.413 8.254) 8.379 4.364 ( -0.038 -1.239 -10.369) 10.443 4.364 ( -0.038 -1.239 10.369) 10.443 5.151 ( 0.309 0.166 -29.218) 29.221 5.151 ( 0.309 0.166 29.218) 29.221 5.782 ( 0.309 4.260 -7.960) 9.034 5.782 ( 0.309 4.259 7.960) 9.034 8.201 ( 0.075 0.635 -7.223) 7.251 8.201 ( 0.075 0.635 7.223) 7.251 9.869 ( -0.000 -0.133 -0.908) 0.918 9.869 ( -0.000 -0.133 0.908) 0.918 10.028 ( 0.646 0.977 -33.409) 33.429 10.028 ( 0.646 0.977 33.409) 33.429 10.786 ( -1.918 -1.843 -9.519) 9.884 10.786 ( -1.918 -1.843 9.519) 9.884 13.276 ( 0.205 -2.163 -5.014) 5.465 13.276 ( 0.205 -2.163 5.014) 5.465 ======================= Grid point 242 (78/80) ======================= q-point: (-0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 0.000 4.101 -5.576) 6.922 0.979 ( 0.000 4.101 5.576) 6.922 1.260 ( 0.000 1.595 -2.692) 3.129 1.260 ( 0.000 1.595 2.692) 3.129 1.305 ( -0.000 -1.577 -1.967) 2.522 1.305 ( -0.000 -1.577 1.967) 2.522 1.735 ( 0.000 0.570 -10.403) 10.419 1.735 ( 0.000 0.570 10.403) 10.419 1.766 ( -0.000 -3.912 -2.033) 4.408 1.766 ( -0.000 -3.912 2.033) 4.408 2.111 ( 0.000 1.766 -0.950) 2.005 2.111 ( 0.000 1.766 0.950) 2.005 2.287 ( -0.000 -2.061 -3.199) 3.806 2.287 ( -0.000 -2.061 3.199) 3.806 2.603 ( -0.000 -0.816 -3.765) 3.852 2.603 ( -0.000 -0.816 3.765) 3.852 3.776 ( 0.000 0.932 -8.944) 8.992 3.776 ( 0.000 0.932 8.944) 8.992 3.777 ( -0.000 -0.617 -5.102) 5.139 3.777 ( -0.000 -0.617 5.102) 5.139 4.380 ( -0.000 -0.625 -10.545) 10.563 4.380 ( -0.000 -0.625 10.545) 10.563 5.148 ( 0.000 0.408 -29.649) 29.651 5.148 ( 0.000 0.408 29.649) 29.651 5.726 ( 0.000 2.455 -9.638) 9.946 5.726 ( 0.000 2.455 9.638) 9.946 8.190 ( 0.000 0.710 -8.087) 8.118 8.190 ( 0.000 0.710 8.087) 8.118 9.872 ( -0.000 -0.208 -0.898) 0.922 9.872 ( -0.000 -0.208 0.898) 0.922 10.010 ( 0.000 1.627 -33.572) 33.611 10.010 ( 0.000 1.627 33.572) 33.611 10.824 ( -0.000 -4.005 -7.659) 8.643 10.824 ( -0.000 -4.005 7.659) 8.643 13.303 ( -0.000 -0.818 -3.447) 3.543 13.303 ( -0.000 -0.817 3.447) 3.543 ======================= Grid point 252 (79/80) ======================= q-point: ( 0.43 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( -0.681 0.000 -1.093) 1.288 1.114 ( -0.681 0.000 1.093) 1.288 1.359 ( 3.122 -0.000 -3.844) 4.952 1.359 ( 3.122 -0.000 3.844) 4.952 1.443 ( -3.487 0.000 -2.027) 4.033 1.443 ( -3.487 0.000 2.027) 4.034 1.516 ( 1.971 -0.000 -6.737) 7.019 1.516 ( 1.971 -0.000 6.737) 7.019 1.718 ( -2.847 0.000 -4.642) 5.446 1.718 ( -2.847 0.000 4.642) 5.446 2.064 ( 0.164 -0.000 -1.430) 1.439 2.064 ( 0.164 -0.000 1.429) 1.439 2.199 ( 0.252 -0.000 -0.771) 0.811 2.199 ( 0.251 -0.000 0.771) 0.811 2.678 ( -0.564 0.000 -7.375) 7.396 2.678 ( -0.564 0.000 7.375) 7.396 3.697 ( 0.866 -0.000 -7.763) 7.811 3.697 ( 0.866 -0.000 7.763) 7.811 3.833 ( -0.075 0.000 -7.712) 7.713 3.833 ( -0.075 0.000 7.712) 7.713 4.336 ( -0.090 0.000 -10.088) 10.088 4.336 ( -0.090 0.000 10.088) 10.088 5.155 ( 0.502 -0.000 -28.933) 28.938 5.155 ( 0.502 -0.000 28.933) 28.938 5.870 ( 0.466 -0.000 -6.052) 6.070 5.870 ( 0.466 -0.000 6.052) 6.070 8.212 ( 0.200 -0.000 -6.347) 6.350 8.212 ( 0.200 -0.000 6.347) 6.350 9.868 ( 0.065 -0.000 -0.619) 0.622 9.868 ( 0.065 -0.000 0.619) 0.622 10.043 ( 1.001 -0.000 -33.021) 33.036 10.043 ( 1.001 -0.000 33.021) 33.036 10.761 ( -3.156 0.000 -10.765) 11.218 10.761 ( -3.156 0.000 10.765) 11.218 13.227 ( 0.279 -0.000 -6.726) 6.731 13.227 ( 0.279 -0.000 6.726) 6.732 ======================= Grid point 254 (80/80) ======================= q-point: (-0.43 -0.57 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.86e-04 2.86e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 0.000 1.161 -2.245) 2.527 1.103 ( 0.000 1.161 2.245) 2.528 1.348 ( 0.000 4.457 -7.836) 9.015 1.348 ( 0.000 4.457 7.836) 9.015 1.358 ( 0.000 4.080 -1.398) 4.312 1.358 ( 0.000 4.080 1.398) 4.312 1.596 ( -0.000 -6.037 -5.883) 8.430 1.596 ( -0.000 -6.037 5.883) 8.430 1.720 ( -0.000 -1.915 -6.286) 6.572 1.720 ( -0.000 -1.915 6.287) 6.572 2.077 ( -0.000 -1.452 -0.444) 1.518 2.077 ( -0.000 -1.452 0.444) 1.518 2.213 ( -0.000 -1.541 -3.587) 3.904 2.213 ( -0.000 -1.541 3.587) 3.904 2.658 ( 0.000 2.030 -6.429) 6.742 2.658 ( 0.000 2.030 6.429) 6.742 3.717 ( -0.000 -1.779 -7.424) 7.634 3.717 ( -0.000 -1.779 7.424) 7.634 3.822 ( 0.000 1.262 -7.964) 8.063 3.822 ( 0.000 1.262 7.964) 8.064 4.344 ( -0.000 -1.052 -10.154) 10.208 4.344 ( -0.000 -1.052 10.154) 10.208 5.156 ( 0.000 0.198 -28.934) 28.934 5.156 ( 0.000 0.198 28.934) 28.934 5.847 ( 0.000 3.135 -6.416) 7.141 5.847 ( 0.000 3.135 6.416) 7.141 8.210 ( 0.000 0.422 -6.415) 6.429 8.210 ( 0.000 0.422 6.415) 6.429 9.868 ( -0.000 -0.033 -0.955) 0.955 9.868 ( 0.000 -0.033 0.955) 0.956 10.045 ( 0.000 0.531 -33.561) 33.565 10.045 ( 0.000 0.531 33.561) 33.565 10.750 ( -0.000 -0.920 -11.398) 11.435 10.750 ( -0.000 -0.920 11.398) 11.435 13.244 ( -0.000 -1.758 -6.425) 6.661 13.244 ( -0.000 -1.758 6.425) 6.661 =================== 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 3/14112 10.0 15.373 13.485 13.140 0.000 0.000 0.000 3/14112 20.0 3.086 3.142 3.472 0.000 0.000 -0.000 3/14112 30.0 1.642 1.762 2.123 0.000 0.000 -0.000 3/14112 40.0 1.134 1.242 1.778 0.000 0.000 -0.000 3/14112 50.0 0.876 0.969 1.749 0.000 0.000 -0.000 3/14112 60.0 0.720 0.802 1.841 0.000 0.000 -0.000 3/14112 70.0 0.618 0.691 1.966 0.000 0.000 -0.000 3/14112 80.0 0.547 0.612 2.082 0.000 0.000 -0.000 3/14112 90.0 0.495 0.554 2.173 0.000 0.000 -0.000 3/14112 100.0 0.455 0.509 2.235 0.000 0.000 -0.000 3/14112 110.0 0.423 0.473 2.269 0.000 0.000 -0.000 3/14112 120.0 0.397 0.443 2.280 0.000 0.000 -0.000 3/14112 130.0 0.375 0.419 2.273 0.000 0.000 -0.000 3/14112 140.0 0.356 0.398 2.252 0.000 0.000 -0.000 3/14112 150.0 0.339 0.379 2.220 0.000 0.000 -0.000 3/14112 160.0 0.324 0.363 2.182 0.000 0.000 -0.000 3/14112 170.0 0.310 0.348 2.139 0.000 0.000 -0.000 3/14112 180.0 0.298 0.335 2.092 0.000 0.000 -0.000 3/14112 190.0 0.287 0.323 2.044 0.000 0.000 -0.000 3/14112 200.0 0.276 0.311 1.994 0.000 0.000 -0.000 3/14112 210.0 0.267 0.301 1.945 0.000 0.000 -0.000 3/14112 220.0 0.258 0.292 1.896 0.000 0.000 -0.000 3/14112 230.0 0.249 0.283 1.848 0.000 0.000 -0.000 3/14112 240.0 0.241 0.274 1.800 0.000 0.000 -0.000 3/14112 250.0 0.234 0.266 1.755 0.000 0.000 -0.000 3/14112 260.0 0.227 0.259 1.710 0.000 0.000 -0.000 3/14112 270.0 0.220 0.252 1.667 0.000 0.000 -0.000 3/14112 280.0 0.214 0.245 1.626 0.000 0.000 -0.000 3/14112 290.0 0.208 0.239 1.585 0.000 0.000 -0.000 3/14112 300.0 0.202 0.233 1.547 0.000 0.000 -0.000 3/14112 310.0 0.197 0.227 1.510 0.000 0.000 -0.000 3/14112 320.0 0.192 0.222 1.474 0.000 0.000 -0.000 3/14112 330.0 0.187 0.217 1.440 0.000 0.000 -0.000 3/14112 340.0 0.183 0.212 1.407 0.000 0.000 -0.000 3/14112 350.0 0.178 0.207 1.375 0.000 0.000 -0.000 3/14112 360.0 0.174 0.203 1.344 0.000 0.000 -0.000 3/14112 370.0 0.170 0.198 1.315 0.000 0.000 -0.000 3/14112 380.0 0.166 0.194 1.286 0.000 0.000 -0.000 3/14112 390.0 0.163 0.190 1.259 0.000 0.000 -0.000 3/14112 400.0 0.159 0.186 1.233 0.000 0.000 -0.000 3/14112 410.0 0.156 0.183 1.208 0.000 0.000 -0.000 3/14112 420.0 0.152 0.179 1.184 0.000 0.000 -0.000 3/14112 430.0 0.149 0.176 1.160 0.000 0.000 -0.000 3/14112 440.0 0.146 0.173 1.138 0.000 0.000 -0.000 3/14112 450.0 0.144 0.170 1.116 0.000 0.000 -0.000 3/14112 460.0 0.141 0.167 1.095 0.000 0.000 -0.000 3/14112 470.0 0.138 0.164 1.074 0.000 0.000 -0.000 3/14112 480.0 0.136 0.161 1.055 0.000 0.000 -0.000 3/14112 490.0 0.133 0.158 1.036 0.000 0.000 -0.000 3/14112 500.0 0.131 0.155 1.018 0.000 0.000 -0.000 3/14112 510.0 0.128 0.153 1.000 0.000 0.000 -0.000 3/14112 520.0 0.126 0.150 0.983 0.000 0.000 -0.000 3/14112 530.0 0.124 0.148 0.966 0.000 0.000 -0.000 3/14112 540.0 0.122 0.146 0.950 0.000 0.000 -0.000 3/14112 550.0 0.120 0.144 0.935 0.000 0.000 -0.000 3/14112 560.0 0.118 0.141 0.920 0.000 0.000 -0.000 3/14112 570.0 0.116 0.139 0.905 0.000 0.000 -0.000 3/14112 580.0 0.114 0.137 0.891 0.000 0.000 -0.000 3/14112 590.0 0.112 0.135 0.877 0.000 0.000 -0.000 3/14112 600.0 0.111 0.133 0.864 0.000 0.000 -0.000 3/14112 610.0 0.109 0.131 0.851 0.000 0.000 -0.000 3/14112 620.0 0.107 0.130 0.838 0.000 0.000 -0.000 3/14112 630.0 0.106 0.128 0.826 0.000 0.000 -0.000 3/14112 640.0 0.104 0.126 0.814 0.000 0.000 -0.000 3/14112 650.0 0.103 0.125 0.802 0.000 0.000 -0.000 3/14112 660.0 0.101 0.123 0.791 0.000 0.000 -0.000 3/14112 670.0 0.100 0.121 0.780 0.000 0.000 -0.000 3/14112 680.0 0.099 0.120 0.770 0.000 0.000 -0.000 3/14112 690.0 0.097 0.118 0.759 0.000 0.000 -0.000 3/14112 700.0 0.096 0.117 0.749 0.000 0.000 -0.000 3/14112 710.0 0.095 0.115 0.739 0.000 0.000 -0.000 3/14112 720.0 0.094 0.114 0.730 0.000 0.000 -0.000 3/14112 730.0 0.092 0.113 0.720 0.000 0.000 -0.000 3/14112 740.0 0.091 0.111 0.711 0.000 0.000 -0.000 3/14112 750.0 0.090 0.110 0.702 0.000 0.000 -0.000 3/14112 760.0 0.089 0.109 0.694 0.000 0.000 -0.000 3/14112 770.0 0.088 0.107 0.685 0.000 0.000 -0.000 3/14112 780.0 0.087 0.106 0.677 0.000 0.000 -0.000 3/14112 790.0 0.086 0.105 0.669 0.000 0.000 -0.000 3/14112 800.0 0.085 0.104 0.661 0.000 0.000 -0.000 3/14112 810.0 0.084 0.103 0.653 0.000 0.000 -0.000 3/14112 820.0 0.083 0.102 0.646 0.000 0.000 -0.000 3/14112 830.0 0.082 0.101 0.638 0.000 0.000 -0.000 3/14112 840.0 0.081 0.099 0.631 0.000 0.000 -0.000 3/14112 850.0 0.080 0.098 0.624 0.000 0.000 -0.000 3/14112 860.0 0.079 0.097 0.617 0.000 0.000 -0.000 3/14112 870.0 0.078 0.096 0.610 0.000 0.000 -0.000 3/14112 880.0 0.077 0.095 0.604 0.000 0.000 -0.000 3/14112 890.0 0.077 0.094 0.597 0.000 0.000 -0.000 3/14112 900.0 0.076 0.094 0.591 0.000 0.000 -0.000 3/14112 910.0 0.075 0.093 0.585 0.000 0.000 -0.000 3/14112 920.0 0.074 0.092 0.579 0.000 0.000 -0.000 3/14112 930.0 0.074 0.091 0.573 0.000 0.000 -0.000 3/14112 940.0 0.073 0.090 0.567 0.000 0.000 -0.000 3/14112 950.0 0.072 0.089 0.561 0.000 0.000 -0.000 3/14112 960.0 0.071 0.088 0.556 0.000 0.000 -0.000 3/14112 970.0 0.071 0.087 0.550 0.000 0.000 -0.000 3/14112 980.0 0.070 0.087 0.545 0.000 0.000 -0.000 3/14112 990.0 0.069 0.086 0.540 0.000 0.000 -0.000 3/14112 1000.0 0.069 0.085 0.534 0.000 0.000 -0.000 3/14112 Thermal conductivity related properties were written into "kappa-m778.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:28:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|