----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:42:03]------------------------- Compiled with OpenMP support (max 48 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 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 36 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.871185679813387 2.812380363512904 3.864761379999995 b -4.871185679813378 2.812380363512904 3.864761379999995 c 0.000000000000005 -5.624760727025816 3.864761379999995 Atomic positions (fractional): *1 O 0.42539602226790 0.21917404006828 0.55533030762017 15.999 2 O 0.55533030762017 0.42539602226790 0.21917404006828 15.999 3 O 0.21917404006828 0.55533030762017 0.42539602226790 15.999 4 O 0.07460397773210 0.94466969237983 0.28082595993172 15.999 5 O 0.28082595993172 0.07460397773210 0.94466969237983 15.999 6 O 0.94466969237983 0.28082595993172 0.07460397773210 15.999 7 O 0.57460397773210 0.78082595993173 0.44466969237983 15.999 8 O 0.44466969237983 0.57460397773210 0.78082595993172 15.999 9 O 0.78082595993172 0.44466969237983 0.57460397773210 15.999 10 O 0.92539602226790 0.05533030762017 0.71917404006828 15.999 11 O 0.05533030762017 0.71917404006828 0.92539602226790 15.999 12 O 0.71917404006828 0.92539602226791 0.05533030762017 15.999 *13 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 14 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 *15 Sr 0.39878970730989 0.75000000000000 0.10121029269011 87.620 16 Sr 0.10121029269011 0.39878970730990 0.75000000000000 87.620 17 Sr 0.25000000000000 0.89878970730989 0.60121029269011 87.620 18 Sr 0.60121029269011 0.25000000000000 0.89878970730989 87.620 19 Sr 0.89878970730989 0.60121029269011 0.25000000000000 87.620 20 Sr 0.75000000000000 0.10121029269011 0.39878970730989 87.620 *21 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 22 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.742371359626766 0.000000000000000 0.000000000000000 b -4.871185679813383 8.437141090538720 0.000000000000000 c 0.000000000000000 0.000000000000000 11.594284139999997 Atomic positions (fractional): *1 O 0.02542923228245 0.84463648236528 0.39996678998545 15.999 > 1 2 O 0.15536351763472 0.18079274991717 0.39996678998545 15.999 > 2 3 O 0.81920725008283 0.97457076771755 0.39996678998545 15.999 > 3 4 O 0.64123743438421 0.15254058341616 0.43336654334788 15.999 > 4 5 O 0.84745941658384 0.48869685096805 0.43336654334788 15.999 > 5 6 O 0.51130314903194 0.35876256561579 0.43336654334788 15.999 > 6 7 O 0.97457076771755 0.15536351763472 0.60003321001455 15.999 > 7 8 O 0.84463648236528 0.81920725008283 0.60003321001455 15.999 > 8 9 O 0.18079274991717 0.02542923228245 0.60003321001455 15.999 > 9 10 O 0.35876256561579 0.84745941658384 0.56663345665212 15.999 > 10 11 O 0.48869685096805 0.64123743438421 0.56663345665212 15.999 > 11 12 O 0.15254058341616 0.51130314903194 0.56663345665212 15.999 > 12 13 O 0.69209589894912 0.17796981569861 0.73330012331878 15.999 > 1 14 O 0.82203018430139 0.51412608325051 0.73330012331878 15.999 > 2 15 O 0.48587391674949 0.30790410105088 0.73330012331878 15.999 > 3 16 O 0.30790410105088 0.48587391674949 0.76669987668122 15.999 > 4 17 O 0.51412608325051 0.82203018430139 0.76669987668122 15.999 > 5 18 O 0.17796981569861 0.69209589894912 0.76669987668122 15.999 > 6 19 O 0.64123743438421 0.48869685096805 0.93336654334788 15.999 > 7 20 O 0.51130314903194 0.15254058341616 0.93336654334788 15.999 > 8 21 O 0.84745941658384 0.35876256561579 0.93336654334788 15.999 > 9 22 O 0.02542923228245 0.18079274991717 0.89996678998545 15.999 > 10 23 O 0.15536351763472 0.97457076771755 0.89996678998545 15.999 > 11 24 O 0.81920725008283 0.84463648236528 0.89996678998545 15.999 > 12 25 O 0.35876256561579 0.51130314903194 0.06663345665212 15.999 > 1 26 O 0.48869685096805 0.84745941658384 0.06663345665212 15.999 > 2 27 O 0.15254058341616 0.64123743438421 0.06663345665212 15.999 > 3 28 O 0.97457076771755 0.81920725008283 0.10003321001455 15.999 > 4 29 O 0.18079274991717 0.15536351763472 0.10003321001455 15.999 > 5 30 O 0.84463648236528 0.02542923228245 0.10003321001455 15.999 > 6 31 O 0.30790410105088 0.82203018430139 0.26669987668121 15.999 > 7 32 O 0.17796981569861 0.48587391674949 0.26669987668121 15.999 > 8 33 O 0.51412608325051 0.69209589894912 0.26669987668121 15.999 > 9 34 O 0.69209589894912 0.51412608325051 0.23330012331878 15.999 > 10 35 O 0.82203018430139 0.30790410105088 0.23330012331878 15.999 > 11 36 O 0.48587391674949 0.17796981569861 0.23330012331878 15.999 > 12 *37 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 13 38 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 14 39 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 13 40 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 14 41 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 13 42 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 14 *43 Sr 0.98212304064323 0.31545637397656 0.41666666666667 87.620 > 15 44 Sr 0.68454362602344 0.66666666666667 0.41666666666667 87.620 > 16 45 Sr 0.66666666666667 0.98212304064323 0.58333333333333 87.620 > 17 46 Sr 0.01787695935677 0.68454362602344 0.58333333333333 87.620 > 18 47 Sr 0.31545637397656 0.33333333333333 0.58333333333333 87.620 > 19 48 Sr 0.33333333333333 0.01787695935677 0.41666666666667 87.620 > 20 49 Sr 0.64878970730989 0.64878970730989 0.75000000000000 87.620 > 15 50 Sr 0.35121029269011 0.00000000000000 0.75000000000000 87.620 > 16 51 Sr 0.33333333333333 0.31545637397656 0.91666666666667 87.620 > 17 52 Sr 0.68454362602344 0.01787695935677 0.91666666666667 87.620 > 18 53 Sr 0.98212304064323 0.66666666666667 0.91666666666667 87.620 > 19 54 Sr 0.00000000000000 0.35121029269011 0.75000000000000 87.620 > 20 55 Sr 0.31545637397656 0.98212304064323 0.08333333333333 87.620 > 15 56 Sr 0.01787695935677 0.33333333333333 0.08333333333333 87.620 > 16 57 Sr 0.00000000000000 0.64878970730989 0.25000000000000 87.620 > 17 58 Sr 0.35121029269011 0.35121029269011 0.25000000000000 87.620 > 18 59 Sr 0.64878970730989 0.00000000000000 0.25000000000000 87.620 > 19 60 Sr 0.66666666666667 0.68454362602344 0.08333333333333 87.620 > 20 *61 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 21 62 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 22 63 Sb 0.66666666666667 0.33333333333333 0.33333333333333 121.760 > 21 64 Sb 0.66666666666667 0.33333333333333 0.83333333333333 121.760 > 22 65 Sb 0.33333333333333 0.66666666666667 0.66666666666667 121.760 > 21 66 Sb 0.33333333333333 0.66666666666667 0.16666666666667 121.760 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.742371359626766 0.000000000000000 0.000000000000000 b -4.871185679813383 8.437141090538720 0.000000000000000 c 0.000000000000000 0.000000000000000 11.594284139999997 Atomic positions (fractional): *1 O 0.02542923228245 0.84463648236528 0.39996678998545 15.999 > 1 2 O 0.15536351763472 0.18079274991717 0.39996678998545 15.999 > 2 3 O 0.81920725008283 0.97457076771755 0.39996678998545 15.999 > 3 4 O 0.64123743438421 0.15254058341616 0.43336654334788 15.999 > 4 5 O 0.84745941658384 0.48869685096805 0.43336654334788 15.999 > 5 6 O 0.51130314903194 0.35876256561579 0.43336654334788 15.999 > 6 7 O 0.97457076771755 0.15536351763472 0.60003321001455 15.999 > 7 8 O 0.84463648236528 0.81920725008283 0.60003321001455 15.999 > 8 9 O 0.18079274991717 0.02542923228245 0.60003321001455 15.999 > 9 10 O 0.35876256561579 0.84745941658384 0.56663345665212 15.999 > 10 11 O 0.48869685096805 0.64123743438421 0.56663345665212 15.999 > 11 12 O 0.15254058341616 0.51130314903194 0.56663345665212 15.999 > 12 13 O 0.69209589894912 0.17796981569861 0.73330012331878 15.999 > 1 14 O 0.82203018430139 0.51412608325051 0.73330012331878 15.999 > 2 15 O 0.48587391674949 0.30790410105088 0.73330012331878 15.999 > 3 16 O 0.30790410105088 0.48587391674949 0.76669987668122 15.999 > 4 17 O 0.51412608325051 0.82203018430139 0.76669987668122 15.999 > 5 18 O 0.17796981569861 0.69209589894912 0.76669987668122 15.999 > 6 19 O 0.64123743438421 0.48869685096805 0.93336654334788 15.999 > 7 20 O 0.51130314903194 0.15254058341616 0.93336654334788 15.999 > 8 21 O 0.84745941658384 0.35876256561579 0.93336654334788 15.999 > 9 22 O 0.02542923228245 0.18079274991717 0.89996678998545 15.999 > 10 23 O 0.15536351763472 0.97457076771755 0.89996678998545 15.999 > 11 24 O 0.81920725008283 0.84463648236528 0.89996678998545 15.999 > 12 25 O 0.35876256561579 0.51130314903194 0.06663345665212 15.999 > 1 26 O 0.48869685096805 0.84745941658384 0.06663345665212 15.999 > 2 27 O 0.15254058341616 0.64123743438421 0.06663345665212 15.999 > 3 28 O 0.97457076771755 0.81920725008283 0.10003321001455 15.999 > 4 29 O 0.18079274991717 0.15536351763472 0.10003321001455 15.999 > 5 30 O 0.84463648236528 0.02542923228245 0.10003321001455 15.999 > 6 31 O 0.30790410105088 0.82203018430139 0.26669987668121 15.999 > 7 32 O 0.17796981569861 0.48587391674949 0.26669987668121 15.999 > 8 33 O 0.51412608325051 0.69209589894912 0.26669987668121 15.999 > 9 34 O 0.69209589894912 0.51412608325051 0.23330012331878 15.999 > 10 35 O 0.82203018430139 0.30790410105088 0.23330012331878 15.999 > 11 36 O 0.48587391674949 0.17796981569861 0.23330012331878 15.999 > 12 *37 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 13 38 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 14 39 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 13 40 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 14 41 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 13 42 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 14 *43 Sr 0.98212304064323 0.31545637397656 0.41666666666667 87.620 > 15 44 Sr 0.68454362602344 0.66666666666667 0.41666666666667 87.620 > 16 45 Sr 0.66666666666667 0.98212304064323 0.58333333333333 87.620 > 17 46 Sr 0.01787695935677 0.68454362602344 0.58333333333333 87.620 > 18 47 Sr 0.31545637397656 0.33333333333333 0.58333333333333 87.620 > 19 48 Sr 0.33333333333333 0.01787695935677 0.41666666666667 87.620 > 20 49 Sr 0.64878970730989 0.64878970730989 0.75000000000000 87.620 > 15 50 Sr 0.35121029269011 0.00000000000000 0.75000000000000 87.620 > 16 51 Sr 0.33333333333333 0.31545637397656 0.91666666666667 87.620 > 17 52 Sr 0.68454362602344 0.01787695935677 0.91666666666667 87.620 > 18 53 Sr 0.98212304064323 0.66666666666667 0.91666666666667 87.620 > 19 54 Sr 0.00000000000000 0.35121029269011 0.75000000000000 87.620 > 20 55 Sr 0.31545637397656 0.98212304064323 0.08333333333333 87.620 > 15 56 Sr 0.01787695935677 0.33333333333333 0.08333333333333 87.620 > 16 57 Sr 0.00000000000000 0.64878970730989 0.25000000000000 87.620 > 17 58 Sr 0.35121029269011 0.35121029269011 0.25000000000000 87.620 > 18 59 Sr 0.64878970730989 0.00000000000000 0.25000000000000 87.620 > 19 60 Sr 0.66666666666667 0.68454362602344 0.08333333333333 87.620 > 20 *61 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 21 62 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 22 63 Sb 0.66666666666667 0.33333333333333 0.33333333333333 121.760 > 21 64 Sb 0.66666666666667 0.33333333333333 0.83333333333333 121.760 > 22 65 Sb 0.33333333333333 0.66666666666667 0.66666666666667 121.760 > 21 66 Sb 0.33333333333333 0.66666666666667 0.16666666666667 121.760 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7191446 -0.0000000 0.0000000 0.0000000 3.7191446 0.0000000 0.0000000 0.0000000 3.5846906 -------------------------- Born effective charges -------------------------- 1 O -2.0686830 0.2093165 0.2971742 0.2255573 -2.2294002 -0.4242861 0.2885319 -0.4125584 -2.0722413 2 O -2.0009151 -0.1864314 0.2188555 -0.1701906 -2.2971682 0.4695035 0.2130201 0.4561552 -2.0722413 3 O -2.3775267 -0.0472462 -0.5160297 -0.0310055 -1.9205565 -0.0452173 -0.5015520 -0.0435968 -2.0722413 4 O -2.0009151 0.1864314 -0.2188555 0.1701906 -2.2971682 0.4695035 -0.2130201 0.4561552 -2.0722413 5 O -2.0686830 -0.2093165 -0.2971742 -0.2255573 -2.2294002 -0.4242861 -0.2885319 -0.4125584 -2.0722413 6 O -2.3775267 0.0472462 0.5160297 0.0310055 -1.9205565 -0.0452173 0.5015520 -0.0435968 -2.0722413 7 O -2.0686830 0.2093165 0.2971742 0.2255573 -2.2294002 -0.4242861 0.2885319 -0.4125584 -2.0722413 8 O -2.0009151 -0.1864314 0.2188555 -0.1701906 -2.2971682 0.4695035 0.2130201 0.4561552 -2.0722413 9 O -2.3775267 -0.0472462 -0.5160297 -0.0310055 -1.9205565 -0.0452173 -0.5015520 -0.0435968 -2.0722413 10 O -2.0009151 0.1864314 -0.2188555 0.1701906 -2.2971682 0.4695035 -0.2130201 0.4561552 -2.0722413 11 O -2.3775267 0.0472462 0.5160297 0.0310055 -1.9205565 -0.0452173 0.5015520 -0.0435968 -2.0722413 12 O -2.0686830 -0.2093165 -0.2971742 -0.2255573 -2.2294002 -0.4242861 -0.2885319 -0.4125584 -2.0722413 13 Na 0.8876371 -0.0000000 -0.0000000 -0.0000000 0.8876371 -0.0000000 0.0000000 -0.0000000 1.2127362 14 Na 0.8876371 -0.0000000 -0.0000000 -0.0000000 0.8876371 -0.0000000 0.0000000 -0.0000000 1.2127362 15 Sr 2.5499630 -0.0692126 0.2676349 -0.0692126 2.4700432 -0.1545191 0.2719601 -0.1570162 2.4007052 16 Sr 2.4300833 -0.0000000 -0.0000000 -0.0000000 2.5899229 0.3090382 -0.0000000 0.3140325 2.4007052 17 Sr 2.5499630 0.0692126 -0.2676349 0.0692126 2.4700432 -0.1545191 -0.2719601 -0.1570162 2.4007052 18 Sr 2.5499630 -0.0692126 0.2676349 -0.0692126 2.4700432 -0.1545191 0.2719601 -0.1570162 2.4007052 19 Sr 2.4300833 -0.0000000 -0.0000000 -0.0000000 2.5899229 0.3090382 -0.0000000 0.3140325 2.4007052 20 Sr 2.5499630 0.0692126 -0.2676349 0.0692126 2.4700432 -0.1545191 -0.2719601 -0.1570162 2.4007052 21 Sb 4.4766033 0.0133488 -0.0000000 -0.0133488 4.4766033 -0.0000000 0.0000000 -0.0000000 4.0185959 22 Sb 4.4766033 -0.0133488 -0.0000000 0.0133488 4.4766033 -0.0000000 0.0000000 -0.0000000 4.0185959 ---------------------------------------------------------------------------- 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: 198/198 Permutation basis: 8193/8193 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 300 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True ----- Solver_atoms: 1 -- 66 / 66 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.218 Solver_block: 200 / 240 - Time: 0.225 Solver_block: 240 / 240 - Time: 0.102 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.555 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 198/198 Permutation basis: 8193/8193 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 300 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:42:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:42:09]------------------------- Compiled with OpenMP support (max 48 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 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.871185679813387 2.812380363512904 3.864761379999995 b -4.871185679813378 2.812380363512904 3.864761379999995 c 0.000000000000005 -5.624760727025816 3.864761379999995 Atomic positions (fractional): 1 O 0.42539602226790 0.21917404006828 0.55533030762017 15.999 2 O 0.55533030762017 0.42539602226790 0.21917404006828 15.999 3 O 0.21917404006828 0.55533030762017 0.42539602226790 15.999 4 O 0.07460397773210 0.94466969237983 0.28082595993172 15.999 5 O 0.28082595993172 0.07460397773210 0.94466969237983 15.999 6 O 0.94466969237983 0.28082595993172 0.07460397773210 15.999 7 O 0.57460397773210 0.78082595993173 0.44466969237983 15.999 8 O 0.44466969237983 0.57460397773210 0.78082595993172 15.999 9 O 0.78082595993172 0.44466969237983 0.57460397773210 15.999 10 O 0.92539602226790 0.05533030762017 0.71917404006828 15.999 11 O 0.05533030762017 0.71917404006828 0.92539602226790 15.999 12 O 0.71917404006828 0.92539602226791 0.05533030762017 15.999 13 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 14 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 15 Sr 0.39878970730989 0.75000000000000 0.10121029269011 87.620 16 Sr 0.10121029269011 0.39878970730990 0.75000000000000 87.620 17 Sr 0.25000000000000 0.89878970730989 0.60121029269011 87.620 18 Sr 0.60121029269011 0.25000000000000 0.89878970730989 87.620 19 Sr 0.89878970730989 0.60121029269011 0.25000000000000 87.620 20 Sr 0.75000000000000 0.10121029269011 0.39878970730989 87.620 21 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 22 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.742371359626766 0.000000000000000 0.000000000000000 b -4.871185679813383 8.437141090538720 0.000000000000000 c 0.000000000000000 0.000000000000000 11.594284139999997 Atomic positions (fractional): 1 O 0.02542923228245 0.84463648236528 0.39996678998545 15.999 > 1 2 O 0.15536351763472 0.18079274991717 0.39996678998545 15.999 > 2 3 O 0.81920725008283 0.97457076771755 0.39996678998545 15.999 > 3 4 O 0.64123743438421 0.15254058341616 0.43336654334788 15.999 > 4 5 O 0.84745941658384 0.48869685096805 0.43336654334788 15.999 > 5 6 O 0.51130314903194 0.35876256561579 0.43336654334788 15.999 > 6 7 O 0.97457076771755 0.15536351763472 0.60003321001455 15.999 > 7 8 O 0.84463648236528 0.81920725008283 0.60003321001455 15.999 > 8 9 O 0.18079274991717 0.02542923228245 0.60003321001455 15.999 > 9 10 O 0.35876256561579 0.84745941658384 0.56663345665212 15.999 > 10 11 O 0.48869685096805 0.64123743438421 0.56663345665212 15.999 > 11 12 O 0.15254058341616 0.51130314903194 0.56663345665212 15.999 > 12 13 O 0.69209589894912 0.17796981569861 0.73330012331878 15.999 > 1 14 O 0.82203018430139 0.51412608325051 0.73330012331878 15.999 > 2 15 O 0.48587391674949 0.30790410105088 0.73330012331878 15.999 > 3 16 O 0.30790410105088 0.48587391674949 0.76669987668122 15.999 > 4 17 O 0.51412608325051 0.82203018430139 0.76669987668122 15.999 > 5 18 O 0.17796981569861 0.69209589894912 0.76669987668122 15.999 > 6 19 O 0.64123743438421 0.48869685096805 0.93336654334788 15.999 > 7 20 O 0.51130314903194 0.15254058341616 0.93336654334788 15.999 > 8 21 O 0.84745941658384 0.35876256561579 0.93336654334788 15.999 > 9 22 O 0.02542923228245 0.18079274991717 0.89996678998545 15.999 > 10 23 O 0.15536351763472 0.97457076771755 0.89996678998545 15.999 > 11 24 O 0.81920725008283 0.84463648236528 0.89996678998545 15.999 > 12 25 O 0.35876256561579 0.51130314903194 0.06663345665212 15.999 > 1 26 O 0.48869685096805 0.84745941658384 0.06663345665212 15.999 > 2 27 O 0.15254058341616 0.64123743438421 0.06663345665212 15.999 > 3 28 O 0.97457076771755 0.81920725008283 0.10003321001455 15.999 > 4 29 O 0.18079274991717 0.15536351763472 0.10003321001455 15.999 > 5 30 O 0.84463648236528 0.02542923228245 0.10003321001455 15.999 > 6 31 O 0.30790410105088 0.82203018430139 0.26669987668121 15.999 > 7 32 O 0.17796981569861 0.48587391674949 0.26669987668121 15.999 > 8 33 O 0.51412608325051 0.69209589894912 0.26669987668121 15.999 > 9 34 O 0.69209589894912 0.51412608325051 0.23330012331878 15.999 > 10 35 O 0.82203018430139 0.30790410105088 0.23330012331878 15.999 > 11 36 O 0.48587391674949 0.17796981569861 0.23330012331878 15.999 > 12 37 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 37 38 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 38 39 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 37 40 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 38 41 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 37 42 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 38 43 Sr 0.98212304064323 0.31545637397656 0.41666666666667 87.620 > 43 44 Sr 0.68454362602344 0.66666666666667 0.41666666666667 87.620 > 44 45 Sr 0.66666666666667 0.98212304064323 0.58333333333333 87.620 > 45 46 Sr 0.01787695935677 0.68454362602344 0.58333333333333 87.620 > 46 47 Sr 0.31545637397656 0.33333333333333 0.58333333333333 87.620 > 47 48 Sr 0.33333333333333 0.01787695935677 0.41666666666667 87.620 > 48 49 Sr 0.64878970730989 0.64878970730989 0.75000000000000 87.620 > 43 50 Sr 0.35121029269011 0.00000000000000 0.75000000000000 87.620 > 44 51 Sr 0.33333333333333 0.31545637397656 0.91666666666667 87.620 > 45 52 Sr 0.68454362602344 0.01787695935677 0.91666666666667 87.620 > 46 53 Sr 0.98212304064323 0.66666666666667 0.91666666666667 87.620 > 47 54 Sr 0.00000000000000 0.35121029269011 0.75000000000000 87.620 > 48 55 Sr 0.31545637397656 0.98212304064323 0.08333333333333 87.620 > 43 56 Sr 0.01787695935677 0.33333333333333 0.08333333333333 87.620 > 44 57 Sr 0.00000000000000 0.64878970730989 0.25000000000000 87.620 > 45 58 Sr 0.35121029269011 0.35121029269011 0.25000000000000 87.620 > 46 59 Sr 0.64878970730989 0.00000000000000 0.25000000000000 87.620 > 47 60 Sr 0.66666666666667 0.68454362602344 0.08333333333333 87.620 > 48 61 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 61 62 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 62 63 Sb 0.66666666666667 0.33333333333333 0.33333333333333 121.760 > 61 64 Sb 0.66666666666667 0.33333333333333 0.83333333333333 121.760 > 62 65 Sb 0.33333333333333 0.66666666666667 0.66666666666667 121.760 > 61 66 Sb 0.33333333333333 0.66666666666667 0.16666666666667 121.760 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7191446 -0.0000000 0.0000000 0.0000000 3.7191446 0.0000000 0.0000000 0.0000000 3.5846906 -------------------------- Born effective charges -------------------------- 1 O -2.0686830 0.2093165 0.2971742 0.2255573 -2.2294002 -0.4242861 0.2885319 -0.4125584 -2.0722413 2 O -2.0009151 -0.1864314 0.2188555 -0.1701906 -2.2971682 0.4695035 0.2130201 0.4561552 -2.0722413 3 O -2.3775267 -0.0472462 -0.5160297 -0.0310055 -1.9205565 -0.0452173 -0.5015520 -0.0435968 -2.0722413 4 O -2.0009151 0.1864314 -0.2188555 0.1701906 -2.2971682 0.4695035 -0.2130201 0.4561552 -2.0722413 5 O -2.0686830 -0.2093165 -0.2971742 -0.2255573 -2.2294002 -0.4242861 -0.2885319 -0.4125584 -2.0722413 6 O -2.3775267 0.0472462 0.5160297 0.0310055 -1.9205565 -0.0452173 0.5015520 -0.0435968 -2.0722413 7 O -2.0686830 0.2093165 0.2971742 0.2255573 -2.2294002 -0.4242861 0.2885319 -0.4125584 -2.0722413 8 O -2.0009151 -0.1864314 0.2188555 -0.1701906 -2.2971682 0.4695035 0.2130201 0.4561552 -2.0722413 9 O -2.3775267 -0.0472462 -0.5160297 -0.0310055 -1.9205565 -0.0452173 -0.5015520 -0.0435968 -2.0722413 10 O -2.0009151 0.1864314 -0.2188555 0.1701906 -2.2971682 0.4695035 -0.2130201 0.4561552 -2.0722413 11 O -2.3775267 0.0472462 0.5160297 0.0310055 -1.9205565 -0.0452173 0.5015520 -0.0435968 -2.0722413 12 O -2.0686830 -0.2093165 -0.2971742 -0.2255573 -2.2294002 -0.4242861 -0.2885319 -0.4125584 -2.0722413 13 Na 0.8876371 -0.0000000 -0.0000000 -0.0000000 0.8876371 -0.0000000 0.0000000 -0.0000000 1.2127362 14 Na 0.8876371 -0.0000000 -0.0000000 -0.0000000 0.8876371 -0.0000000 0.0000000 -0.0000000 1.2127362 15 Sr 2.5499630 -0.0692126 0.2676349 -0.0692126 2.4700432 -0.1545191 0.2719601 -0.1570162 2.4007052 16 Sr 2.4300833 -0.0000000 -0.0000000 -0.0000000 2.5899229 0.3090382 -0.0000000 0.3140325 2.4007052 17 Sr 2.5499630 0.0692126 -0.2676349 0.0692126 2.4700432 -0.1545191 -0.2719601 -0.1570162 2.4007052 18 Sr 2.5499630 -0.0692126 0.2676349 -0.0692126 2.4700432 -0.1545191 0.2719601 -0.1570162 2.4007052 19 Sr 2.4300833 -0.0000000 -0.0000000 -0.0000000 2.5899229 0.3090382 -0.0000000 0.3140325 2.4007052 20 Sr 2.5499630 0.0692126 -0.2676349 0.0692126 2.4700432 -0.1545191 -0.2719601 -0.1570162 2.4007052 21 Sb 4.4766033 0.0133488 -0.0000000 -0.0133488 4.4766033 -0.0000000 0.0000000 -0.0000000 4.0185959 22 Sb 4.4766033 -0.0133488 -0.0000000 0.0133488 4.4766033 -0.0000000 0.0000000 -0.0000000 4.0185959 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 43, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:42:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:42:15]------------------------- Compiled with OpenMP support (max 48 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 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.871185679813387 2.812380363512904 3.864761379999995 b -4.871185679813378 2.812380363512904 3.864761379999995 c 0.000000000000005 -5.624760727025816 3.864761379999995 Atomic positions (fractional): 1 O 0.42539602226790 0.21917404006828 0.55533030762017 15.999 2 O 0.55533030762017 0.42539602226790 0.21917404006828 15.999 3 O 0.21917404006828 0.55533030762017 0.42539602226790 15.999 4 O 0.07460397773210 0.94466969237983 0.28082595993172 15.999 5 O 0.28082595993172 0.07460397773210 0.94466969237983 15.999 6 O 0.94466969237983 0.28082595993172 0.07460397773210 15.999 7 O 0.57460397773210 0.78082595993173 0.44466969237983 15.999 8 O 0.44466969237983 0.57460397773210 0.78082595993172 15.999 9 O 0.78082595993172 0.44466969237983 0.57460397773210 15.999 10 O 0.92539602226790 0.05533030762017 0.71917404006828 15.999 11 O 0.05533030762017 0.71917404006828 0.92539602226790 15.999 12 O 0.71917404006828 0.92539602226791 0.05533030762017 15.999 13 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 14 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 15 Sr 0.39878970730989 0.75000000000000 0.10121029269011 87.620 16 Sr 0.10121029269011 0.39878970730990 0.75000000000000 87.620 17 Sr 0.25000000000000 0.89878970730989 0.60121029269011 87.620 18 Sr 0.60121029269011 0.25000000000000 0.89878970730989 87.620 19 Sr 0.89878970730989 0.60121029269011 0.25000000000000 87.620 20 Sr 0.75000000000000 0.10121029269011 0.39878970730989 87.620 21 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 22 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.742371359626766 0.000000000000000 0.000000000000000 b -4.871185679813383 8.437141090538720 0.000000000000000 c 0.000000000000000 0.000000000000000 11.594284139999997 Atomic positions (fractional): 1 O 0.02542923228245 0.84463648236528 0.39996678998545 15.999 > 1 2 O 0.15536351763472 0.18079274991717 0.39996678998545 15.999 > 2 3 O 0.81920725008283 0.97457076771755 0.39996678998545 15.999 > 3 4 O 0.64123743438421 0.15254058341616 0.43336654334788 15.999 > 4 5 O 0.84745941658384 0.48869685096805 0.43336654334788 15.999 > 5 6 O 0.51130314903194 0.35876256561579 0.43336654334788 15.999 > 6 7 O 0.97457076771755 0.15536351763472 0.60003321001455 15.999 > 7 8 O 0.84463648236528 0.81920725008283 0.60003321001455 15.999 > 8 9 O 0.18079274991717 0.02542923228245 0.60003321001455 15.999 > 9 10 O 0.35876256561579 0.84745941658384 0.56663345665212 15.999 > 10 11 O 0.48869685096805 0.64123743438421 0.56663345665212 15.999 > 11 12 O 0.15254058341616 0.51130314903194 0.56663345665212 15.999 > 12 13 O 0.69209589894912 0.17796981569861 0.73330012331878 15.999 > 1 14 O 0.82203018430139 0.51412608325051 0.73330012331878 15.999 > 2 15 O 0.48587391674949 0.30790410105088 0.73330012331878 15.999 > 3 16 O 0.30790410105088 0.48587391674949 0.76669987668122 15.999 > 4 17 O 0.51412608325051 0.82203018430139 0.76669987668122 15.999 > 5 18 O 0.17796981569861 0.69209589894912 0.76669987668122 15.999 > 6 19 O 0.64123743438421 0.48869685096805 0.93336654334788 15.999 > 7 20 O 0.51130314903194 0.15254058341616 0.93336654334788 15.999 > 8 21 O 0.84745941658384 0.35876256561579 0.93336654334788 15.999 > 9 22 O 0.02542923228245 0.18079274991717 0.89996678998545 15.999 > 10 23 O 0.15536351763472 0.97457076771755 0.89996678998545 15.999 > 11 24 O 0.81920725008283 0.84463648236528 0.89996678998545 15.999 > 12 25 O 0.35876256561579 0.51130314903194 0.06663345665212 15.999 > 1 26 O 0.48869685096805 0.84745941658384 0.06663345665212 15.999 > 2 27 O 0.15254058341616 0.64123743438421 0.06663345665212 15.999 > 3 28 O 0.97457076771755 0.81920725008283 0.10003321001455 15.999 > 4 29 O 0.18079274991717 0.15536351763472 0.10003321001455 15.999 > 5 30 O 0.84463648236528 0.02542923228245 0.10003321001455 15.999 > 6 31 O 0.30790410105088 0.82203018430139 0.26669987668121 15.999 > 7 32 O 0.17796981569861 0.48587391674949 0.26669987668121 15.999 > 8 33 O 0.51412608325051 0.69209589894912 0.26669987668121 15.999 > 9 34 O 0.69209589894912 0.51412608325051 0.23330012331878 15.999 > 10 35 O 0.82203018430139 0.30790410105088 0.23330012331878 15.999 > 11 36 O 0.48587391674949 0.17796981569861 0.23330012331878 15.999 > 12 37 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 37 38 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 38 39 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 37 40 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 38 41 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 37 42 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 38 43 Sr 0.98212304064323 0.31545637397656 0.41666666666667 87.620 > 43 44 Sr 0.68454362602344 0.66666666666667 0.41666666666667 87.620 > 44 45 Sr 0.66666666666667 0.98212304064323 0.58333333333333 87.620 > 45 46 Sr 0.01787695935677 0.68454362602344 0.58333333333333 87.620 > 46 47 Sr 0.31545637397656 0.33333333333333 0.58333333333333 87.620 > 47 48 Sr 0.33333333333333 0.01787695935677 0.41666666666667 87.620 > 48 49 Sr 0.64878970730989 0.64878970730989 0.75000000000000 87.620 > 43 50 Sr 0.35121029269011 0.00000000000000 0.75000000000000 87.620 > 44 51 Sr 0.33333333333333 0.31545637397656 0.91666666666667 87.620 > 45 52 Sr 0.68454362602344 0.01787695935677 0.91666666666667 87.620 > 46 53 Sr 0.98212304064323 0.66666666666667 0.91666666666667 87.620 > 47 54 Sr 0.00000000000000 0.35121029269011 0.75000000000000 87.620 > 48 55 Sr 0.31545637397656 0.98212304064323 0.08333333333333 87.620 > 43 56 Sr 0.01787695935677 0.33333333333333 0.08333333333333 87.620 > 44 57 Sr 0.00000000000000 0.64878970730989 0.25000000000000 87.620 > 45 58 Sr 0.35121029269011 0.35121029269011 0.25000000000000 87.620 > 46 59 Sr 0.64878970730989 0.00000000000000 0.25000000000000 87.620 > 47 60 Sr 0.66666666666667 0.68454362602344 0.08333333333333 87.620 > 48 61 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 61 62 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 62 63 Sb 0.66666666666667 0.33333333333333 0.33333333333333 121.760 > 61 64 Sb 0.66666666666667 0.33333333333333 0.83333333333333 121.760 > 62 65 Sb 0.33333333333333 0.66666666666667 0.66666666666667 121.760 > 61 66 Sb 0.33333333333333 0.66666666666667 0.16666666666667 121.760 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7191446 -0.0000000 0.0000000 0.0000000 3.7191446 0.0000000 0.0000000 0.0000000 3.5846906 -------------------------- Born effective charges -------------------------- 1 O -2.0686830 0.2093165 0.2971742 0.2255573 -2.2294002 -0.4242861 0.2885319 -0.4125584 -2.0722413 2 O -2.0009151 -0.1864314 0.2188555 -0.1701906 -2.2971682 0.4695035 0.2130201 0.4561552 -2.0722413 3 O -2.3775267 -0.0472462 -0.5160297 -0.0310055 -1.9205565 -0.0452173 -0.5015520 -0.0435968 -2.0722413 4 O -2.0009151 0.1864314 -0.2188555 0.1701906 -2.2971682 0.4695035 -0.2130201 0.4561552 -2.0722413 5 O -2.0686830 -0.2093165 -0.2971742 -0.2255573 -2.2294002 -0.4242861 -0.2885319 -0.4125584 -2.0722413 6 O -2.3775267 0.0472462 0.5160297 0.0310055 -1.9205565 -0.0452173 0.5015520 -0.0435968 -2.0722413 7 O -2.0686830 0.2093165 0.2971742 0.2255573 -2.2294002 -0.4242861 0.2885319 -0.4125584 -2.0722413 8 O -2.0009151 -0.1864314 0.2188555 -0.1701906 -2.2971682 0.4695035 0.2130201 0.4561552 -2.0722413 9 O -2.3775267 -0.0472462 -0.5160297 -0.0310055 -1.9205565 -0.0452173 -0.5015520 -0.0435968 -2.0722413 10 O -2.0009151 0.1864314 -0.2188555 0.1701906 -2.2971682 0.4695035 -0.2130201 0.4561552 -2.0722413 11 O -2.3775267 0.0472462 0.5160297 0.0310055 -1.9205565 -0.0452173 0.5015520 -0.0435968 -2.0722413 12 O -2.0686830 -0.2093165 -0.2971742 -0.2255573 -2.2294002 -0.4242861 -0.2885319 -0.4125584 -2.0722413 13 Na 0.8876371 -0.0000000 -0.0000000 -0.0000000 0.8876371 -0.0000000 0.0000000 -0.0000000 1.2127362 14 Na 0.8876371 -0.0000000 -0.0000000 -0.0000000 0.8876371 -0.0000000 0.0000000 -0.0000000 1.2127362 15 Sr 2.5499630 -0.0692126 0.2676349 -0.0692126 2.4700432 -0.1545191 0.2719601 -0.1570162 2.4007052 16 Sr 2.4300833 -0.0000000 -0.0000000 -0.0000000 2.5899229 0.3090382 -0.0000000 0.3140325 2.4007052 17 Sr 2.5499630 0.0692126 -0.2676349 0.0692126 2.4700432 -0.1545191 -0.2719601 -0.1570162 2.4007052 18 Sr 2.5499630 -0.0692126 0.2676349 -0.0692126 2.4700432 -0.1545191 0.2719601 -0.1570162 2.4007052 19 Sr 2.4300833 -0.0000000 -0.0000000 -0.0000000 2.5899229 0.3090382 -0.0000000 0.3140325 2.4007052 20 Sr 2.5499630 0.0692126 -0.2676349 0.0692126 2.4700432 -0.1545191 -0.2719601 -0.1570162 2.4007052 21 Sb 4.4766033 0.0133488 -0.0000000 -0.0133488 4.4766033 -0.0000000 0.0000000 -0.0000000 4.0185959 22 Sb 4.4766033 -0.0133488 -0.0000000 0.0133488 4.4766033 -0.0000000 0.0000000 -0.0000000 4.0185959 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] 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: 0.61, Number of G-points: 299, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/44) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 44 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 3.054 ( 0.000 0.000 0.000) 0.000 3.054 ( 0.000 0.000 0.000) 0.000 3.262 ( 0.000 0.000 0.000) 0.000 3.285 ( 0.000 0.000 0.000) 0.000 3.441 ( 0.000 0.000 0.000) 0.000 3.441 ( 0.000 0.000 0.000) 0.000 3.640 ( 0.000 0.000 0.000) 0.000 3.863 ( 0.000 0.000 0.000) 0.000 3.984 ( 0.000 0.000 0.000) 0.000 3.984 ( 0.000 0.000 0.000) 0.000 4.064 ( 0.000 0.000 0.000) 0.000 4.064 ( 0.000 0.000 0.000) 0.000 4.675 ( 0.000 0.000 0.000) 0.000 4.684 ( 0.000 0.000 0.000) 0.000 4.684 ( 0.000 0.000 0.000) 0.000 4.951 ( 0.000 0.000 0.000) 0.000 5.023 ( 0.000 0.000 0.000) 0.000 5.023 ( 0.000 0.000 0.000) 0.000 5.447 ( 0.000 0.000 0.000) 0.000 5.478 ( 0.000 0.000 0.000) 0.000 5.622 ( 0.000 0.000 0.000) 0.000 5.622 ( 0.000 0.000 0.000) 0.000 5.962 ( 0.000 0.000 0.000) 0.000 5.962 ( 0.000 0.000 0.000) 0.000 6.049 ( 0.000 0.000 0.000) 0.000 6.049 ( 0.000 0.000 0.000) 0.000 6.247 ( 0.000 0.000 0.000) 0.000 6.527 ( 0.000 0.000 0.000) 0.000 6.527 ( 0.000 0.000 0.000) 0.000 6.914 ( 0.000 0.000 0.000) 0.000 6.914 ( 0.000 0.000 0.000) 0.000 7.168 ( 0.000 0.000 0.000) 0.000 8.488 ( 0.000 0.000 0.000) 0.000 8.488 ( 0.000 0.000 0.000) 0.000 8.758 ( 0.000 0.000 0.000) 0.000 8.938 ( 0.000 0.000 0.000) 0.000 9.252 ( 0.000 0.000 0.000) 0.000 9.252 ( 0.000 0.000 0.000) 0.000 9.427 ( 0.000 0.000 0.000) 0.000 10.219 ( 0.000 0.000 0.000) 0.000 10.219 ( 0.000 0.000 0.000) 0.000 10.907 ( 0.000 0.000 0.000) 0.000 10.938 ( 0.000 0.000 0.000) 0.000 10.938 ( 0.000 0.000 0.000) 0.000 11.303 ( 0.000 0.000 0.000) 0.000 11.551 ( 0.000 0.000 0.000) 0.000 11.551 ( 0.000 0.000 0.000) 0.000 11.832 ( 0.000 0.000 0.000) 0.000 11.832 ( 0.000 0.000 0.000) 0.000 12.236 ( 0.000 0.000 0.000) 0.000 12.407 ( 0.000 0.000 0.000) 0.000 15.434 ( 0.000 0.000 0.000) 0.000 15.434 ( 0.000 0.000 0.000) 0.000 16.040 ( 0.000 0.000 0.000) 0.000 16.119 ( 0.000 0.000 0.000) 0.000 16.119 ( 0.000 0.000 0.000) 0.000 16.609 ( 0.000 0.000 0.000) 0.000 16.609 ( 0.000 0.000 0.000) 0.000 16.892 ( 0.000 0.000 0.000) 0.000 16.892 ( 0.000 0.000 0.000) 0.000 16.912 ( 0.000 0.000 0.000) 0.000 18.820 ( 0.000 0.000 0.000) 0.000 18.939 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/44) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( 22.266 12.856 18.671) 31.775 0.737 ( 23.189 13.388 22.213) 34.791 1.161 ( 36.930 21.322 33.594) 54.286 3.051 ( -0.367 -0.212 -0.757) 0.868 3.108 ( 0.173 0.100 -4.444) 4.449 3.226 ( -1.293 -0.747 -2.686) 3.073 3.328 ( -1.854 -1.071 3.910) 4.458 3.432 ( 1.387 0.801 -0.194) 1.613 3.450 ( -0.482 -0.278 -2.180) 2.250 3.603 ( 0.557 0.322 -2.547) 2.627 3.696 ( -9.250 -5.341 -3.038) 11.105 3.974 ( 1.711 0.988 0.664) 2.085 4.037 ( 6.029 3.481 -10.082) 12.252 4.106 ( -0.975 -0.563 7.449) 7.534 4.247 ( 7.890 4.555 1.618) 9.253 4.590 ( -8.855 -5.112 -0.197) 10.227 4.625 ( -5.088 -2.937 -0.781) 5.927 4.780 ( -7.681 -4.434 14.829) 17.279 4.942 ( -4.724 -2.727 -2.335) 5.933 4.954 ( 4.068 2.348 -6.253) 7.820 5.159 ( 5.293 3.056 2.225) 6.504 5.350 ( -0.442 -0.255 -10.038) 10.051 5.552 ( -0.824 -0.476 -0.155) 0.964 5.649 ( 4.871 2.812 1.536) 5.830 5.831 ( -4.125 -2.382 -5.771) 7.483 5.910 ( 0.025 0.015 -4.489) 4.489 5.993 ( 0.106 0.061 0.780) 0.790 6.061 ( -1.048 -0.605 1.770) 2.144 6.134 ( -8.153 -4.707 -3.516) 10.050 6.534 ( -3.730 -2.154 7.142) 8.340 6.535 ( -2.217 -1.280 5.121) 5.725 6.740 ( 19.456 11.233 -37.484) 43.701 6.897 ( 2.200 1.270 -6.159) 6.663 6.903 ( 4.623 2.669 -9.546) 10.937 7.292 ( 8.483 4.898 3.484) 10.396 8.511 ( -0.119 -0.069 3.893) 3.896 8.551 ( 3.450 1.992 4.063) 5.690 8.688 ( -6.205 -3.583 -0.419) 7.177 9.001 ( -0.694 -0.401 9.703) 9.736 9.221 ( -0.124 -0.072 -7.261) 7.263 9.244 ( 0.061 0.035 -1.452) 1.454 9.590 ( -10.164 -5.868 13.093) 17.584 10.215 ( 0.731 0.422 -1.279) 1.532 10.654 ( 13.236 7.642 -22.834) 27.477 10.862 ( -4.327 -2.498 -4.221) 6.541 10.963 ( 1.420 0.820 0.999) 1.920 11.244 ( -3.787 -2.186 -2.378) 4.977 11.541 ( -1.434 -0.828 0.514) 1.733 11.563 ( 2.728 1.575 -2.204) 3.844 11.633 ( -8.838 -5.103 16.487) 19.390 11.893 ( 2.059 1.189 5.915) 6.375 12.231 ( 0.255 0.147 -1.014) 1.056 12.431 ( 3.090 1.784 -1.011) 3.708 13.112 ( 4.071 2.350 -12.449) 13.307 15.404 ( -5.964 -3.444 5.600) 8.877 15.458 ( -0.109 -0.063 3.976) 3.978 15.939 ( -4.642 -2.680 -14.654) 15.604 16.181 ( 3.415 1.972 6.426) 7.539 16.320 ( -5.694 -3.287 -7.208) 9.756 16.625 ( 2.971 1.715 -3.425) 4.848 16.681 ( -9.835 -5.678 22.085) 24.834 16.893 ( -2.118 -1.223 1.458) 2.847 17.136 ( 10.217 5.899 15.867) 19.772 18.837 ( 0.792 0.457 1.470) 1.731 18.862 ( -0.397 -0.229 -10.185) 10.195 18.992 ( 2.019 1.165 -2.089) 3.130 ======================= Grid point 2 (3/44) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 20.938 12.088 18.386) 30.374 1.443 ( 21.869 12.626 20.311) 32.408 2.238 ( 32.431 18.724 28.797) 47.240 2.907 ( -9.130 -5.271 -11.546) 15.635 2.965 ( -6.712 -3.875 -5.520) 9.515 3.190 ( -2.920 -1.686 2.377) 4.126 3.287 ( -5.872 -3.390 -7.377) 10.020 3.399 ( 6.692 3.864 1.327) 7.841 3.526 ( 5.425 3.132 3.694) 7.273 3.588 ( -1.049 -0.606 1.359) 1.821 3.667 ( 4.379 2.528 1.067) 5.168 3.989 ( -0.460 -0.266 -0.847) 1.000 4.020 ( 3.443 1.988 -7.988) 8.923 4.199 ( 0.686 0.396 7.541) 7.583 4.253 ( -8.711 -5.029 -3.693) 10.715 4.464 ( -0.410 -0.237 0.290) 0.555 4.489 ( -6.996 -4.039 -1.138) 8.158 4.788 ( -6.845 -3.952 -5.877) 9.849 4.812 ( -6.112 -3.529 12.019) 13.938 4.943 ( 4.774 2.756 -14.132) 15.169 5.213 ( 1.975 1.141 -8.329) 8.636 5.323 ( 7.079 4.087 3.013) 8.712 5.492 ( -1.704 -0.984 -2.351) 3.066 5.655 ( -6.201 -3.580 -5.435) 8.989 5.713 ( 1.627 0.939 -4.068) 4.481 5.893 ( -11.372 -6.566 -2.754) 13.417 5.962 ( 3.842 2.218 5.047) 6.720 5.987 ( -1.248 -0.721 0.555) 1.544 6.050 ( 0.839 0.484 -0.427) 1.059 6.560 ( -5.938 -3.428 12.276) 14.062 6.573 ( -2.511 -1.450 8.382) 8.869 6.626 ( 4.329 2.500 -18.763) 19.418 6.848 ( 3.173 1.832 -10.260) 10.895 6.860 ( 2.815 1.625 -8.923) 9.497 7.553 ( 13.233 7.640 3.350) 15.642 8.489 ( -11.498 -6.638 0.424) 13.283 8.598 ( -0.166 -0.096 6.414) 6.417 8.701 ( 3.876 2.238 7.378) 8.629 9.099 ( -0.469 -0.271 -10.497) 10.511 9.130 ( -0.655 -0.378 13.024) 13.046 9.210 ( -0.862 -0.498 -3.501) 3.639 9.533 ( -4.101 -2.368 0.157) 4.738 10.236 ( 3.033 1.751 -0.538) 3.544 10.618 ( -0.006 -0.004 -6.269) 6.269 10.717 ( 1.274 0.736 -10.517) 10.619 10.957 ( -4.798 -2.770 0.215) 5.545 11.181 ( 1.910 1.103 -0.674) 2.306 11.499 ( -4.185 -2.416 1.290) 5.001 11.593 ( 3.130 1.807 -2.651) 4.482 11.653 ( -4.374 -2.525 7.271) 8.853 12.034 ( 2.356 1.360 8.723) 9.137 12.226 ( 0.964 0.556 -1.767) 2.088 12.505 ( 6.426 3.710 -1.914) 7.663 13.001 ( -3.151 -1.820 -6.779) 7.694 15.368 ( -6.478 -3.740 9.129) 11.802 15.529 ( -1.343 -0.776 9.895) 10.016 15.680 ( -0.627 -0.362 -17.239) 17.254 16.084 ( -4.030 -2.327 -12.794) 13.614 16.371 ( 8.181 4.723 2.590) 9.795 16.638 ( 5.091 2.939 -7.389) 9.442 16.736 ( -8.807 -5.085 16.477) 19.362 16.855 ( -3.328 -1.922 0.984) 3.967 17.575 ( 11.365 6.561 18.878) 22.991 18.676 ( -4.169 -2.407 -12.636) 13.522 18.883 ( 1.214 0.701 2.426) 2.802 18.996 ( 0.393 0.227 -1.089) 1.180 ======================= Grid point 3 (4/44) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( 18.497 10.679 17.377) 27.535 2.078 ( 18.789 10.848 17.055) 27.597 2.479 ( -13.574 -7.837 -15.719) 22.198 2.622 ( -15.742 -9.089 -12.109) 21.841 3.036 ( 9.692 5.596 11.192) 15.827 3.149 ( -0.365 -0.211 -6.206) 6.220 3.267 ( 12.362 7.137 10.165) 17.524 3.569 ( 6.739 3.891 2.441) 8.156 3.597 ( -6.701 -3.869 4.690) 9.048 3.688 ( -2.965 -1.712 -1.906) 3.918 3.735 ( 8.271 4.775 6.781) 11.713 3.917 ( -2.326 -1.343 -9.757) 10.119 3.993 ( 3.144 1.815 -3.480) 5.029 4.061 ( -3.448 -1.991 1.604) 4.292 4.279 ( -2.829 -1.633 4.982) 5.957 4.379 ( -0.977 -0.564 1.714) 2.052 4.438 ( -6.471 -3.736 -8.482) 11.303 4.452 ( -7.795 -4.500 -7.074) 11.448 4.837 ( -6.568 -3.792 12.186) 14.354 4.861 ( 6.774 3.911 -13.921) 15.968 5.276 ( 8.830 5.098 -3.188) 10.683 5.413 ( -4.675 -2.699 -0.040) 5.399 5.479 ( 2.825 1.631 -0.213) 3.268 5.532 ( -0.190 -0.110 1.084) 1.106 5.666 ( -7.476 -4.316 -0.983) 8.688 5.666 ( -0.845 -0.488 -3.947) 4.066 5.972 ( -0.396 -0.228 0.127) 0.474 5.983 ( -1.807 -1.043 0.739) 2.213 6.215 ( 6.804 3.928 8.210) 11.364 6.442 ( -2.681 -1.548 -12.776) 13.146 6.609 ( -5.272 -3.044 12.454) 13.862 6.626 ( 0.146 0.085 2.436) 2.442 6.786 ( 1.809 1.044 -6.049) 6.399 6.801 ( 1.994 1.151 -7.615) 7.955 7.875 ( 15.622 9.019 2.471) 18.207 8.208 ( -15.604 -9.009 -1.216) 18.059 8.712 ( 2.035 1.175 7.468) 7.829 8.814 ( -1.750 -1.010 1.963) 2.817 9.008 ( 4.438 2.562 -4.997) 7.157 9.115 ( -3.550 -2.050 -4.408) 6.019 9.287 ( 0.383 0.221 12.185) 12.193 9.431 ( -1.756 -1.014 -7.422) 7.694 10.326 ( 5.710 3.297 1.027) 6.673 10.474 ( -7.412 -4.279 -1.686) 8.723 10.714 ( 8.643 4.990 -8.203) 12.918 10.823 ( -8.738 -5.045 2.480) 10.390 11.277 ( 6.681 3.857 -0.013) 7.715 11.406 ( -6.659 -3.845 1.001) 7.754 11.619 ( 2.719 1.570 -2.298) 3.891 11.643 ( -2.991 -1.727 3.098) 4.640 12.164 ( 0.174 0.101 7.283) 7.286 12.218 ( 1.170 0.675 -3.616) 3.860 12.642 ( 8.916 5.147 -0.263) 10.298 12.830 ( -7.554 -4.361 -3.506) 9.401 15.388 ( -3.890 -2.246 10.912) 11.801 15.488 ( -0.680 -0.392 -10.325) 10.355 15.665 ( 2.873 1.659 8.286) 8.925 15.854 ( -2.582 -1.491 -13.362) 13.691 16.545 ( 3.738 2.158 5.627) 7.092 16.632 ( 4.142 2.391 -9.171) 10.343 16.754 ( -5.149 -2.973 9.556) 11.254 16.793 ( -2.164 -1.250 -1.544) 2.938 18.014 ( 9.901 5.716 17.814) 21.167 18.390 ( -7.368 -4.254 -15.441) 17.629 18.937 ( 1.037 0.598 2.505) 2.776 18.978 ( -0.389 -0.224 -1.834) 1.888 ======================= Grid point 8 (5/44) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( -0.000 17.136 25.512) 30.733 1.013 ( -0.000 21.489 24.471) 32.567 1.696 ( -0.000 26.229 47.892) 54.604 3.043 ( -0.000 1.110 -1.466) 1.839 3.061 ( 0.000 -0.881 -1.973) 2.160 3.205 ( -0.000 2.300 -4.361) 4.930 3.343 ( 0.000 -5.196 -4.465) 6.851 3.398 ( 0.000 -2.525 3.267) 4.129 3.450 ( -0.000 1.943 0.447) 1.994 3.528 ( -0.000 3.707 -9.447) 10.148 3.764 ( -0.000 -0.220 -9.163) 9.165 3.787 ( 0.000 -3.956 -0.600) 4.001 3.996 ( 0.000 -0.223 2.089) 2.101 4.216 ( -0.000 5.187 2.316) 5.681 4.302 ( -0.000 8.389 2.822) 8.851 4.566 ( 0.000 -10.880 -1.678) 11.009 4.589 ( 0.000 -8.058 -0.595) 8.080 4.829 ( -0.000 3.778 -13.581) 14.096 4.987 ( 0.000 -6.306 11.543) 13.153 5.032 ( -0.000 1.748 2.222) 2.827 5.096 ( 0.000 -4.585 3.749) 5.922 5.227 ( -0.000 1.388 -10.042) 10.138 5.579 ( 0.000 -0.379 -0.517) 0.641 5.701 ( -0.000 6.148 3.400) 7.026 5.773 ( -0.000 -2.274 -9.064) 9.345 5.822 ( -0.000 -1.060 -7.012) 7.092 5.859 ( -0.000 0.801 -5.998) 6.051 6.058 ( 0.000 -3.211 1.652) 3.611 6.089 ( 0.000 -5.883 -4.630) 7.486 6.415 ( -0.000 23.136 -16.908) 28.656 6.603 ( 0.000 -4.427 8.200) 9.318 6.673 ( 0.000 -0.021 10.775) 10.775 6.773 ( -0.000 -0.529 -9.014) 9.030 6.821 ( -0.000 3.737 -9.667) 10.364 7.354 ( -0.000 7.194 6.466) 9.673 8.584 ( 0.000 0.142 7.077) 7.078 8.617 ( -0.000 4.215 6.726) 7.938 8.698 ( 0.000 -6.458 1.459) 6.621 9.108 ( 0.000 -4.295 -7.477) 8.623 9.151 ( 0.000 -1.177 12.983) 13.036 9.221 ( -0.000 2.329 -4.521) 5.086 9.661 ( 0.000 -10.562 -1.519) 10.671 10.209 ( -0.000 1.182 -1.490) 1.902 10.408 ( -0.000 15.463 -14.036) 20.884 10.886 ( 0.000 -0.830 -2.762) 2.885 10.907 ( 0.000 -3.128 -0.599) 3.185 11.211 ( 0.000 -3.215 -3.214) 4.546 11.451 ( 0.000 -7.063 -0.110) 7.063 11.585 ( -0.000 4.820 -2.329) 5.353 11.865 ( 0.000 -3.393 5.193) 6.203 11.906 ( 0.000 -2.471 11.148) 11.419 12.207 ( -0.000 1.300 -2.727) 3.021 12.416 ( -0.000 3.959 -1.862) 4.375 13.045 ( -0.000 4.981 -3.337) 5.996 15.452 ( 0.000 -2.354 -2.500) 3.434 15.457 ( -0.000 -0.047 -0.714) 0.715 15.818 ( 0.000 -6.569 -6.357) 9.141 16.082 ( -0.000 8.550 -8.388) 11.978 16.374 ( 0.000 -9.323 -2.773) 9.727 16.446 ( 0.000 -6.925 4.083) 8.039 16.911 ( -0.000 5.793 -3.974) 7.025 17.079 ( 0.000 -6.356 11.266) 12.935 17.292 ( 0.000 5.989 25.284) 25.983 18.724 ( -0.000 -0.737 -10.882) 10.907 18.863 ( -0.000 0.949 2.631) 2.797 18.987 ( -0.000 1.059 0.319) 1.106 ======================= Grid point 9 (6/44) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( 10.684 14.537 23.691) 29.778 1.565 ( 11.885 17.916 20.518) 29.719 2.530 ( 9.740 19.044 35.298) 41.274 2.899 ( -10.746 -1.325 -4.684) 11.797 2.994 ( -7.398 -1.126 -5.106) 9.059 3.218 ( -0.750 -0.585 -0.794) 1.239 3.249 ( -0.973 1.622 -5.587) 5.899 3.366 ( 1.924 2.307 -0.705) 3.085 3.498 ( 7.000 2.907 -4.217) 8.674 3.520 ( 4.580 1.780 3.242) 5.887 3.681 ( 1.279 2.504 -2.464) 3.739 3.815 ( 7.571 0.421 -8.344) 11.275 4.001 ( -2.080 -5.033 3.826) 6.655 4.229 ( -1.877 -1.834 -5.580) 6.166 4.344 ( -4.124 2.698 3.282) 5.921 4.423 ( -4.591 -10.683 -0.029) 11.628 4.532 ( 0.589 -1.583 -0.073) 1.690 4.710 ( 2.989 3.983 -13.116) 14.030 4.915 ( -14.052 3.034 -3.213) 14.731 5.058 ( -7.052 -7.104 14.351) 17.497 5.085 ( 2.112 0.128 -5.651) 6.035 5.269 ( 8.063 3.224 2.564) 9.055 5.520 ( -3.827 1.629 -2.088) 4.654 5.633 ( -0.515 -1.534 -4.257) 4.554 5.654 ( -3.971 -1.489 -5.325) 6.808 5.858 ( 4.103 -2.851 -6.636) 8.307 5.924 ( 10.721 1.905 3.631) 11.479 5.957 ( -2.197 -5.154 -1.821) 5.891 6.029 ( -1.345 -3.509 -0.254) 3.767 6.401 ( 3.477 7.439 -13.126) 15.483 6.606 ( 0.128 -2.049 -7.314) 7.596 6.695 ( -0.866 -2.015 0.276) 2.210 6.746 ( 2.378 2.266 -6.391) 7.186 6.806 ( -2.434 0.748 12.579) 12.834 7.541 ( 5.964 7.133 6.364) 11.267 8.585 ( -7.741 -9.094 1.750) 12.070 8.685 ( -0.567 0.247 7.565) 7.591 8.781 ( 3.405 4.817 8.118) 10.035 8.955 ( -0.621 -4.407 -9.871) 10.828 9.177 ( -0.727 1.256 -4.089) 4.339 9.291 ( -0.493 -1.083 11.594) 11.655 9.503 ( -2.470 -4.016 -9.043) 10.198 10.207 ( 1.552 1.752 -1.078) 2.577 10.445 ( 7.422 9.501 -8.822) 14.939 10.724 ( -8.787 -3.556 -2.649) 9.842 10.959 ( 3.877 0.385 -1.854) 4.315 11.139 ( -0.574 -3.388 -0.275) 3.447 11.431 ( 4.233 -6.411 -0.357) 7.691 11.572 ( -0.312 2.518 -3.741) 4.520 11.812 ( -8.535 -3.887 5.851) 11.054 12.073 ( 6.407 -1.748 4.956) 8.287 12.205 ( -0.376 2.772 0.837) 2.920 12.456 ( 3.242 6.597 -1.924) 7.598 13.017 ( -4.262 1.170 -0.939) 4.519 15.332 ( 3.653 -2.054 -15.676) 16.227 15.424 ( 1.834 2.722 -9.392) 9.949 15.754 ( -4.794 -7.749 13.878) 16.602 16.034 ( -4.800 -6.885 0.351) 8.400 16.335 ( 5.548 4.987 -0.587) 7.483 16.484 ( 4.141 1.012 -3.516) 5.526 16.891 ( -2.287 5.489 -4.423) 7.411 17.047 ( -10.390 -7.371 11.358) 17.067 17.726 ( 8.357 6.962 21.216) 23.842 18.543 ( -2.783 -4.128 -12.416) 13.377 18.913 ( 0.510 1.261 3.079) 3.367 18.991 ( -0.372 0.430 -0.444) 0.721 ======================= Grid point 10 (7/44) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.043 ( 12.245 11.183 20.271) 26.190 2.131 ( 15.648 14.520 15.444) 26.348 2.489 ( -17.584 -5.556 -9.346) 20.674 2.657 ( -17.520 -4.207 -12.341) 21.839 3.073 ( 0.550 1.459 -3.070) 3.443 3.154 ( 0.108 5.498 6.148) 8.249 3.328 ( 4.833 4.931 8.067) 10.618 3.530 ( 6.361 3.883 1.584) 7.619 3.627 ( 7.552 0.333 -0.082) 7.560 3.664 ( -0.031 0.061 -4.875) 4.875 3.755 ( 9.617 7.870 8.766) 15.207 3.835 ( 6.209 0.371 -2.525) 6.713 3.937 ( -7.786 -1.117 2.201) 8.168 4.046 ( -1.987 -3.317 -8.438) 9.282 4.215 ( -0.668 -13.222 0.815) 13.264 4.441 ( -2.176 3.179 -3.258) 5.046 4.464 ( -6.352 -0.626 0.095) 6.383 4.591 ( -17.012 2.829 -2.671) 17.451 4.679 ( 4.323 2.637 -6.203) 8.007 5.074 ( -4.468 -5.914 11.670) 13.824 5.148 ( 5.608 4.015 0.567) 6.920 5.404 ( 2.320 -0.238 1.244) 2.643 5.475 ( -0.691 -0.146 -0.680) 0.980 5.570 ( 0.648 4.538 -0.573) 4.620 5.631 ( 0.965 2.088 -0.767) 2.425 5.719 ( -7.119 -6.091 -1.317) 9.461 5.902 ( 3.244 -2.618 -4.011) 5.785 5.967 ( -0.764 -2.795 -2.267) 3.679 6.196 ( 13.146 0.963 6.623) 14.752 6.318 ( 0.004 -0.331 -8.346) 8.353 6.466 ( 3.028 -0.748 -14.687) 15.014 6.618 ( 0.876 2.936 -11.211) 11.622 6.794 ( 0.293 -4.910 8.992) 10.250 6.924 ( -4.523 1.613 12.971) 13.832 7.796 ( 10.885 6.921 4.930) 13.809 8.347 ( -14.165 -10.761 0.574) 17.798 8.743 ( 0.217 -1.620 -5.022) 5.281 8.801 ( -1.854 -0.565 -0.020) 1.939 8.976 ( 5.069 3.696 4.428) 7.678 9.132 ( -2.835 -0.165 2.061) 3.509 9.313 ( -1.258 -1.485 -13.233) 13.375 9.402 ( 0.398 -0.267 7.072) 7.088 10.269 ( 5.755 1.754 -0.187) 6.020 10.521 ( -4.819 -2.110 -1.616) 5.503 10.570 ( 4.775 7.224 -4.787) 9.894 10.934 ( -4.967 -0.825 1.893) 5.379 11.189 ( 6.996 0.646 0.514) 7.045 11.411 ( 0.168 -6.554 -1.092) 6.646 11.546 ( 2.590 -1.001 -3.688) 4.617 11.719 ( -6.079 -3.376 3.120) 7.622 12.129 ( 3.208 -0.762 -4.513) 5.589 12.252 ( -1.767 0.743 4.275) 4.685 12.605 ( 7.252 8.542 2.976) 11.593 12.921 ( -8.747 -0.593 0.916) 8.815 15.181 ( 7.426 -0.610 -18.835) 20.255 15.362 ( 4.336 4.206 -11.887) 13.334 15.837 ( -3.647 -10.864 16.843) 20.372 15.936 ( -7.228 -7.060 13.845) 17.140 16.444 ( 6.285 4.090 -8.704) 11.489 16.540 ( 5.502 9.668 -2.665) 11.439 16.826 ( -4.344 2.509 -3.785) 6.285 16.963 ( -9.358 -7.045 9.003) 14.773 18.145 ( 8.278 5.647 17.339) 20.027 18.267 ( -6.716 -5.638 -13.776) 16.330 18.967 ( 0.211 1.052 2.140) 2.394 18.972 ( -1.005 0.372 -0.819) 1.349 ======================= Grid point 11 (8/44) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.996 ( -22.549 -6.258 -10.574) 25.679 2.103 ( -22.263 -4.524 -15.175) 27.320 2.575 ( 9.471 6.846 15.895) 19.729 2.643 ( 14.296 12.147 12.537) 22.563 3.024 ( -2.742 0.725 -4.494) 5.314 3.198 ( -3.335 -3.497 2.513) 5.447 3.381 ( -17.685 -3.968 -7.832) 19.745 3.483 ( 3.391 2.727 -4.853) 6.518 3.602 ( -8.339 -4.818 -1.850) 9.807 3.667 ( 1.794 -1.168 0.140) 2.146 3.713 ( 0.218 -1.221 -3.471) 3.686 3.910 ( 7.809 3.684 -1.082) 8.701 3.954 ( 6.634 1.260 -2.079) 7.065 4.059 ( 1.047 -3.311 3.956) 5.264 4.172 ( -4.210 -4.717 -4.490) 7.755 4.363 ( -0.561 0.044 0.045) 0.565 4.501 ( 6.902 10.306 10.162) 16.035 4.597 ( -2.335 9.152 6.346) 11.379 4.689 ( 2.964 0.679 -3.366) 4.536 5.101 ( -5.936 -5.587 12.995) 15.340 5.301 ( 9.943 2.752 -1.777) 10.468 5.374 ( -2.535 -1.415 3.237) 4.348 5.524 ( -5.183 -0.248 -0.925) 5.271 5.562 ( -0.988 2.244 1.978) 3.151 5.635 ( 2.033 0.413 2.570) 3.303 5.692 ( 2.190 1.393 2.510) 3.610 5.893 ( 4.325 -2.080 -2.886) 5.600 5.913 ( 2.353 -2.194 -4.560) 5.580 6.180 ( -3.369 -3.389 -4.190) 6.355 6.342 ( 7.003 0.263 -13.861) 15.532 6.488 ( 7.395 1.902 -4.231) 8.730 6.549 ( 5.398 3.007 2.878) 6.816 6.861 ( -0.098 -5.137 8.136) 9.623 7.012 ( -5.609 1.977 10.640) 12.189 8.029 ( -16.775 -8.956 -0.159) 19.017 8.086 ( 13.273 6.000 3.106) 14.894 8.606 ( -0.087 -2.973 -8.365) 8.878 8.792 ( -2.318 2.799 -3.985) 5.393 9.074 ( 2.238 -3.519 5.538) 6.933 9.124 ( -0.037 -0.564 -12.960) 12.973 9.198 ( -1.152 3.551 7.392) 8.281 9.466 ( 1.087 0.193 1.354) 1.747 10.368 ( -3.570 -2.473 -1.062) 4.471 10.399 ( 6.133 1.288 0.455) 6.283 10.731 ( 8.439 9.102 -0.970) 12.450 10.904 ( -5.856 -0.699 8.051) 9.981 11.294 ( -3.102 -6.543 -2.067) 7.530 11.315 ( 6.254 3.044 -1.498) 7.115 11.522 ( 3.706 -5.540 -4.242) 7.901 11.687 ( -1.742 -0.141 3.480) 3.894 12.070 ( -0.119 -0.854 -7.296) 7.347 12.257 ( -1.631 -0.219 1.054) 1.955 12.766 ( -7.796 -1.273 1.371) 8.017 12.864 ( 3.880 6.791 7.520) 10.850 15.092 ( 10.178 0.814 -16.335) 19.263 15.339 ( 7.185 4.142 -11.164) 13.908 15.838 ( -6.702 -10.556 16.458) 20.669 16.076 ( -1.686 -3.875 20.188) 20.626 16.406 ( 3.443 4.399 -13.400) 14.518 16.671 ( 4.532 8.138 -4.687) 10.427 16.723 ( -4.710 -1.862 0.290) 5.073 16.887 ( -7.108 -1.516 4.476) 8.536 17.905 ( -10.474 -7.010 -14.641) 19.318 18.495 ( 7.268 3.930 13.336) 15.688 18.929 ( -1.787 -0.002 -1.859) 2.579 19.006 ( -0.218 0.770 1.859) 2.024 ======================= Grid point 12 (9/44) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( -27.640 -4.998 -8.370) 29.309 1.510 ( -27.662 -4.390 -13.135) 30.936 2.465 ( -42.601 -9.250 -9.681) 44.656 2.917 ( 7.024 2.241 5.952) 9.475 3.038 ( 5.687 8.558 9.247) 13.823 3.135 ( 3.984 0.195 0.996) 4.111 3.316 ( 2.497 4.231 1.122) 5.040 3.414 ( -0.830 -5.058 -4.135) 6.586 3.461 ( -1.285 -3.416 -4.186) 5.553 3.567 ( -2.458 0.381 -2.359) 3.428 3.734 ( -3.213 -0.160 1.331) 3.481 3.952 ( -1.256 -3.196 -2.274) 4.119 4.053 ( 5.143 0.638 0.981) 5.274 4.157 ( 10.436 5.250 2.255) 11.898 4.194 ( 3.412 3.459 -2.334) 5.390 4.306 ( 5.065 -7.348 0.357) 8.932 4.612 ( -6.635 4.376 2.260) 8.263 4.671 ( 2.058 -0.063 -3.313) 3.900 4.849 ( 2.894 6.674 6.009) 9.435 5.147 ( -4.123 0.414 8.049) 9.053 5.300 ( -5.682 -5.374 1.174) 7.909 5.359 ( -2.599 -0.606 2.103) 3.398 5.541 ( -0.808 2.518 1.703) 3.145 5.614 ( 10.004 3.509 1.537) 10.712 5.750 ( 1.194 -1.672 2.171) 2.989 5.784 ( 9.727 0.871 1.897) 9.948 5.894 ( 3.685 -1.003 -2.476) 4.551 5.921 ( 4.227 -0.332 -1.617) 4.538 6.070 ( -4.350 -1.739 -0.623) 4.726 6.321 ( 8.921 0.787 -8.781) 12.543 6.451 ( 3.728 2.056 -7.364) 8.506 6.814 ( 5.092 2.157 10.801) 12.134 6.908 ( 2.032 -3.838 5.122) 6.715 7.054 ( -5.096 1.874 6.766) 8.675 7.706 ( -17.352 -5.620 -0.449) 18.245 8.359 ( 13.515 4.128 1.264) 14.188 8.511 ( 0.861 -1.506 -4.717) 5.026 8.695 ( -5.111 0.725 -3.769) 6.391 8.983 ( 0.455 -0.072 -8.714) 8.726 9.159 ( 2.872 -3.081 5.136) 6.643 9.279 ( -1.571 2.594 4.444) 5.380 9.469 ( 1.114 0.219 -3.671) 3.842 10.279 ( -3.706 -1.087 0.327) 3.876 10.558 ( 10.375 1.423 0.768) 10.500 10.911 ( 4.151 4.953 3.670) 7.432 10.954 ( -2.910 2.629 8.172) 9.064 11.163 ( -1.267 -6.581 -0.801) 6.750 11.405 ( 4.682 8.581 -8.988) 13.280 11.464 ( 3.926 -11.454 -0.112) 12.109 11.727 ( -2.052 3.194 4.382) 5.797 11.941 ( -2.147 -2.714 -7.843) 8.573 12.242 ( -0.781 -0.181 0.129) 0.812 12.624 ( -9.718 -1.391 1.121) 9.881 13.084 ( 4.517 4.091 7.522) 9.681 15.097 ( 12.140 1.410 -10.905) 16.379 15.361 ( 6.450 2.023 -6.235) 9.196 15.911 ( -2.508 -4.788 17.227) 18.055 16.230 ( -2.664 -0.146 8.005) 8.438 16.301 ( 1.986 1.115 -12.646) 12.850 16.602 ( -3.620 -7.183 4.656) 9.294 16.773 ( 0.821 2.057 1.607) 2.737 16.840 ( -3.581 9.400 -4.761) 11.129 17.496 ( -13.501 -7.267 -11.949) 19.439 18.748 ( 6.028 1.758 7.830) 10.037 18.880 ( -1.883 -0.132 -1.409) 2.356 19.022 ( -0.664 0.307 1.188) 1.395 ======================= Grid point 13 (10/44) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( -30.930 0.000 0.000) 30.930 0.953 ( -31.817 0.000 0.000) 31.817 1.622 ( -53.080 0.000 0.000) 53.080 3.024 ( 3.297 -0.000 -0.000) 3.297 3.131 ( 0.433 -0.000 -0.000) 0.433 3.238 ( 1.522 -0.000 -0.000) 1.522 3.339 ( -3.647 0.000 0.000) 3.647 3.414 ( 3.298 -0.000 -0.000) 3.298 3.424 ( 4.412 -0.000 -0.000) 4.412 3.570 ( 2.936 -0.000 -0.000) 2.936 3.702 ( -0.611 0.000 0.000) 0.611 3.913 ( 1.261 -0.000 -0.000) 1.261 4.109 ( 0.861 -0.000 -0.000) 0.861 4.134 ( -5.429 0.000 0.000) 5.429 4.355 ( -1.575 0.000 0.000) 1.575 4.420 ( 14.488 -0.000 -0.000) 14.488 4.554 ( 0.261 -0.000 -0.000) 0.261 4.670 ( 1.496 -0.000 -0.000) 1.496 4.938 ( 2.101 -0.000 -0.000) 2.101 5.079 ( -8.981 0.000 0.000) 8.981 5.195 ( -5.182 0.000 0.000) 5.182 5.395 ( 2.376 -0.000 -0.000) 2.376 5.567 ( -0.086 0.000 0.000) 0.086 5.716 ( -5.420 0.000 0.000) 5.420 5.790 ( 8.420 -0.000 -0.000) 8.420 5.921 ( 5.175 -0.000 -0.000) 5.175 5.954 ( 1.293 -0.000 -0.000) 1.293 6.006 ( 12.485 -0.000 -0.000) 12.485 6.017 ( -0.224 0.000 0.000) 0.224 6.398 ( 8.092 -0.000 -0.000) 8.092 6.472 ( 3.558 -0.000 -0.000) 3.558 6.886 ( 0.075 -0.000 -0.000) 0.075 6.974 ( -2.183 0.000 0.000) 2.183 7.123 ( 4.727 -0.000 -0.000) 4.727 7.435 ( -15.127 0.000 0.000) 15.127 8.483 ( 0.481 -0.000 -0.000) 0.481 8.563 ( 5.966 -0.000 -0.000) 5.966 8.601 ( -0.209 0.000 0.000) 0.209 8.933 ( 0.362 -0.000 -0.000) 0.362 9.214 ( 2.372 -0.000 -0.000) 2.372 9.311 ( -0.703 0.000 0.000) 0.703 9.431 ( -0.264 0.000 0.000) 0.264 10.241 ( -1.730 0.000 0.000) 1.730 10.724 ( 9.534 -0.000 -0.000) 9.534 10.968 ( -2.352 0.000 0.000) 2.352 11.006 ( -0.962 0.000 0.000) 0.962 11.190 ( 5.862 -0.000 -0.000) 5.862 11.364 ( 1.911 -0.000 -0.000) 1.911 11.494 ( 3.432 -0.000 -0.000) 3.432 11.732 ( -8.006 0.000 0.000) 8.006 11.831 ( 0.859 -0.000 -0.000) 0.859 12.236 ( -0.144 0.000 0.000) 0.144 12.502 ( -6.721 0.000 0.000) 6.721 13.219 ( 3.295 -0.000 -0.000) 3.295 15.209 ( 12.003 -0.000 -0.000) 12.003 15.402 ( 3.256 -0.000 -0.000) 3.256 16.070 ( 1.996 -0.000 -0.000) 1.996 16.171 ( 2.927 -0.000 -0.000) 2.927 16.192 ( -7.254 0.000 0.000) 7.254 16.616 ( -0.208 0.000 0.000) 0.208 16.736 ( -6.685 0.000 0.000) 6.685 16.848 ( 2.449 -0.000 -0.000) 2.449 17.162 ( -13.854 0.000 0.000) 13.854 18.843 ( -1.503 0.000 0.000) 1.503 18.884 ( 4.251 -0.000 -0.000) 4.251 19.027 ( -0.028 0.000 0.000) 0.028 ======================= Grid point 16 (11/44) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( -0.000 13.079 22.304) 25.856 1.889 ( -0.000 16.119 19.900) 25.609 2.810 ( 0.000 -1.602 2.398) 2.884 3.014 ( -0.000 2.365 -2.733) 3.614 3.083 ( -0.000 4.955 2.538) 5.567 3.172 ( -0.000 3.960 -10.498) 11.220 3.316 ( -0.000 -0.328 -5.446) 5.456 3.348 ( -0.000 8.283 12.362) 14.881 3.416 ( -0.000 3.842 3.965) 5.521 3.503 ( -0.000 7.231 4.153) 8.339 3.648 ( -0.000 3.749 -0.263) 3.758 3.685 ( -0.000 1.639 -7.418) 7.597 4.006 ( 0.000 -12.070 2.288) 12.285 4.083 ( 0.000 -6.241 -9.587) 11.439 4.436 ( 0.000 -0.150 -0.199) 0.249 4.459 ( -0.000 0.483 -0.197) 0.522 4.478 ( 0.000 -3.366 5.328) 6.302 4.597 ( -0.000 7.891 -8.498) 11.597 4.960 ( 0.000 -2.348 -7.274) 7.643 5.083 ( -0.000 0.523 1.093) 1.211 5.255 ( -0.000 8.458 3.646) 9.210 5.265 ( 0.000 -8.918 16.634) 18.874 5.548 ( 0.000 -2.468 -3.282) 4.106 5.567 ( -0.000 2.643 0.191) 2.650 5.600 ( 0.000 -4.139 -6.142) 7.406 5.743 ( -0.000 3.698 -4.224) 5.614 5.880 ( -0.000 1.195 2.797) 3.042 5.889 ( 0.000 -5.335 -3.890) 6.602 6.005 ( 0.000 -5.538 0.426) 5.555 6.278 ( -0.000 3.279 -10.846) 11.331 6.443 ( -0.000 -2.950 -13.482) 13.801 6.593 ( -0.000 4.436 -13.717) 14.416 6.788 ( 0.000 -4.772 10.257) 11.313 7.003 ( 0.000 1.375 13.834) 13.903 7.628 ( -0.000 5.283 5.919) 7.933 8.567 ( 0.000 -11.683 -0.234) 11.685 8.763 ( -0.000 -0.711 -3.236) 3.313 8.851 ( 0.000 -4.125 4.236) 5.912 8.864 ( -0.000 6.275 1.763) 6.518 9.170 ( -0.000 1.095 1.619) 1.955 9.338 ( -0.000 -2.558 -14.471) 14.695 9.399 ( 0.000 -1.033 6.677) 6.756 10.191 ( -0.000 1.280 -1.626) 2.069 10.400 ( -0.000 10.291 -3.626) 10.911 10.802 ( 0.000 -3.999 -2.483) 4.707 10.830 ( -0.000 2.692 -2.192) 3.472 11.143 ( 0.000 -2.881 3.190) 4.298 11.341 ( 0.000 -7.112 0.959) 7.177 11.520 ( -0.000 -0.750 -5.458) 5.510 11.949 ( 0.000 -3.008 -5.006) 5.840 11.967 ( 0.000 -2.307 5.182) 5.672 12.302 ( -0.000 3.068 7.500) 8.103 12.468 ( -0.000 8.302 -1.865) 8.508 13.068 ( -0.000 0.885 1.359) 1.622 15.063 ( -0.000 -2.051 -18.290) 18.405 15.286 ( -0.000 3.221 -13.662) 14.037 15.915 ( 0.000 -11.055 19.230) 22.181 16.065 ( 0.000 -13.638 9.912) 16.860 16.305 ( -0.000 11.250 -4.547) 12.135 16.454 ( -0.000 7.525 -4.880) 8.968 16.894 ( -0.000 5.065 -5.436) 7.430 17.142 ( 0.000 -10.155 5.849) 11.719 17.993 ( -0.000 8.323 20.053) 21.711 18.375 ( 0.000 -5.847 -11.745) 13.120 18.960 ( -0.000 1.420 3.051) 3.365 18.992 ( -0.000 0.195 -0.739) 0.764 ======================= Grid point 17 (12/44) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.222 ( 7.548 8.912 17.680) 21.189 2.269 ( 5.407 12.400 13.606) 19.186 2.651 ( -14.332 -1.136 -1.392) 14.444 2.778 ( -20.370 -0.446 -8.591) 22.112 3.029 ( -0.059 2.968 -6.233) 6.903 3.251 ( 2.334 6.735 1.544) 7.293 3.315 ( 5.707 -0.389 -0.205) 5.724 3.419 ( 11.434 -1.528 -5.672) 12.855 3.474 ( 3.607 0.228 -1.917) 4.091 3.607 ( 0.907 -0.954 -5.909) 6.054 3.673 ( 2.613 3.209 -3.152) 5.202 3.825 ( 2.519 -11.019 -8.335) 14.044 3.975 ( 1.333 5.249 9.999) 11.371 4.064 ( 6.828 6.127 13.869) 16.629 4.279 ( -13.112 -4.666 2.377) 14.119 4.480 ( -5.214 7.872 -2.677) 9.814 4.536 ( -0.575 -2.549 1.216) 2.882 4.605 ( 2.983 5.328 -1.177) 6.218 4.824 ( -10.722 -0.384 -0.320) 10.733 5.031 ( -0.799 1.969 -0.901) 2.308 5.293 ( -4.182 -7.119 6.922) 10.775 5.429 ( 2.976 1.684 7.126) 7.904 5.474 ( -2.633 -1.416 0.744) 3.081 5.557 ( 2.036 2.389 -0.233) 3.147 5.639 ( 2.187 3.735 1.157) 4.480 5.762 ( -1.702 2.815 -0.262) 3.300 5.802 ( 1.554 -2.881 -3.657) 4.908 5.923 ( -3.292 -5.273 -2.627) 6.749 6.024 ( 14.869 -1.611 2.175) 15.113 6.199 ( 2.536 -2.351 -7.186) 7.975 6.239 ( 1.658 -2.678 -13.667) 14.025 6.472 ( 1.575 2.861 -12.357) 12.782 6.868 ( -0.203 -3.975 8.508) 9.393 7.154 ( -3.302 1.856 11.793) 12.386 7.776 ( 6.251 3.935 4.316) 8.555 8.408 ( -6.056 -10.570 -1.559) 12.281 8.636 ( -2.534 -3.609 -6.983) 8.258 8.858 ( -2.360 3.346 -1.851) 4.493 8.971 ( 3.725 -0.292 4.929) 6.185 9.130 ( -0.225 -1.364 -13.896) 13.964 9.248 ( -1.235 2.093 7.671) 8.047 9.447 ( 0.320 -0.360 2.073) 2.129 10.202 ( 2.966 0.932 -1.129) 3.308 10.496 ( 4.845 7.609 -1.191) 9.099 10.630 ( -9.158 -0.253 -1.566) 9.294 10.942 ( 6.874 3.996 -1.312) 8.059 11.165 ( -0.581 -3.282 6.321) 7.146 11.320 ( 2.133 -7.317 0.676) 7.651 11.443 ( 1.072 -2.629 -5.412) 6.111 11.797 ( -5.069 -2.105 -3.156) 6.331 12.023 ( 2.943 -1.806 -1.578) 3.797 12.356 ( -5.130 1.958 3.434) 6.476 12.606 ( 8.036 7.337 3.113) 11.317 13.055 ( -5.569 0.680 2.307) 6.066 14.869 ( 4.175 -1.408 -15.378) 15.997 15.175 ( 3.378 2.929 -11.782) 12.602 16.003 ( -4.770 -13.731 15.229) 21.053 16.106 ( 1.187 -11.474 17.762) 21.179 16.353 ( -0.732 11.126 -7.325) 13.341 16.499 ( 5.356 13.847 -7.542) 16.653 16.840 ( -2.144 -0.782 -3.547) 4.218 17.085 ( -4.544 -6.502 3.642) 8.729 18.141 ( -4.624 -6.564 -10.020) 12.841 18.317 ( 3.658 6.643 14.361) 16.240 18.972 ( -0.895 0.068 -1.474) 1.726 19.007 ( 0.120 1.187 2.274) 2.568 ======================= Grid point 18 (13/44) ======================= q-point: (-0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.180 ( -19.951 -1.284 -5.551) 20.749 2.316 ( -26.470 -1.141 -5.863) 27.135 2.652 ( 10.985 9.093 8.370) 16.535 2.742 ( 6.760 5.288 16.196) 18.329 2.993 ( 0.947 1.435 -4.102) 4.448 3.281 ( -5.639 0.691 2.113) 6.062 3.312 ( 0.306 -2.447 -8.540) 8.889 3.451 ( 0.450 -0.947 -2.911) 3.094 3.511 ( 7.216 -5.180 -5.509) 10.452 3.628 ( 9.249 4.562 -1.584) 10.433 3.705 ( 7.521 -1.958 -1.159) 7.858 3.772 ( 0.276 -3.905 -1.145) 4.079 4.010 ( 1.251 -1.958 1.639) 2.843 4.023 ( -15.033 2.498 1.304) 15.295 4.219 ( -11.118 -3.880 -4.465) 12.594 4.401 ( -1.794 1.125 1.830) 2.799 4.586 ( 2.273 3.387 -0.051) 4.079 4.716 ( -2.963 2.154 7.598) 8.435 4.786 ( -0.034 12.284 6.281) 13.797 5.114 ( 9.955 1.202 0.244) 10.030 5.237 ( -2.224 -4.958 2.644) 6.043 5.477 ( -3.768 -1.445 6.244) 7.435 5.569 ( 2.586 3.568 1.806) 4.762 5.617 ( 3.505 0.490 0.596) 3.589 5.650 ( -5.855 0.667 1.736) 6.143 5.709 ( -2.126 -3.412 -0.968) 4.135 5.784 ( 1.255 -2.177 -5.198) 5.774 5.818 ( 1.494 -0.524 0.522) 1.667 6.071 ( 5.144 -2.742 -9.817) 11.418 6.163 ( 1.835 0.030 -1.855) 2.609 6.299 ( 10.272 1.153 -5.712) 11.810 6.456 ( 12.093 0.560 0.202) 12.108 6.915 ( -0.895 -2.630 4.683) 5.445 7.219 ( -5.448 1.401 6.730) 8.771 7.976 ( 11.049 2.641 2.334) 11.598 8.188 ( -12.557 -6.299 -0.325) 14.052 8.501 ( -1.221 -2.182 -5.011) 5.600 8.811 ( -2.676 2.238 -3.100) 4.667 8.973 ( 0.211 -0.566 -8.963) 8.983 9.069 ( 3.110 -1.530 3.728) 5.091 9.334 ( -1.944 1.839 5.993) 6.563 9.456 ( 0.150 -0.037 -0.894) 0.907 10.269 ( 6.866 0.263 -0.641) 6.901 10.452 ( -7.005 -1.420 -0.618) 7.175 10.686 ( 7.560 7.360 0.358) 10.557 11.049 ( 0.229 5.190 3.873) 6.480 11.231 ( 3.471 -5.198 1.224) 6.369 11.255 ( -0.924 -3.790 0.186) 3.906 11.374 ( 1.700 -3.618 -5.092) 6.474 11.732 ( 0.033 -0.016 0.493) 0.494 11.992 ( -0.632 -1.188 -3.588) 3.832 12.312 ( -4.714 0.670 0.566) 4.795 12.814 ( 5.532 2.655 2.613) 6.669 12.995 ( -5.879 1.728 3.192) 6.910 14.792 ( 7.693 -0.444 -9.538) 12.262 15.154 ( 6.300 2.078 -6.450) 9.253 16.005 ( -3.000 -10.349 12.456) 16.470 16.263 ( 1.569 -6.477 9.777) 11.832 16.302 ( -3.263 6.777 -2.890) 8.058 16.595 ( 4.618 13.278 -10.800) 17.728 16.757 ( -1.818 -5.402 1.557) 5.909 17.014 ( -5.399 -0.710 1.805) 5.736 17.864 ( -10.384 -5.123 -7.765) 13.942 18.570 ( 5.145 3.280 8.375) 10.362 18.934 ( -1.544 -0.098 -1.551) 2.191 19.035 ( -0.200 0.642 1.157) 1.338 ======================= Grid point 19 (14/44) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( -26.288 0.000 0.000) 26.288 1.856 ( -29.530 0.000 0.000) 29.530 2.881 ( 6.276 -0.000 -0.000) 6.276 2.897 ( -17.052 0.000 0.000) 17.052 3.095 ( -1.590 0.000 0.000) 1.590 3.095 ( 8.939 -0.000 -0.000) 8.939 3.222 ( -2.648 0.000 0.000) 2.648 3.430 ( 0.357 -0.000 -0.000) 0.357 3.480 ( -14.980 0.000 0.000) 14.980 3.547 ( 3.295 -0.000 -0.000) 3.295 3.759 ( 2.374 -0.000 -0.000) 2.374 3.913 ( 12.847 -0.000 -0.000) 12.847 4.006 ( -8.375 0.000 0.000) 8.375 4.045 ( 8.658 -0.000 -0.000) 8.658 4.067 ( 6.405 -0.000 -0.000) 6.405 4.334 ( -6.453 0.000 0.000) 6.453 4.618 ( 1.901 -0.000 -0.000) 1.901 4.737 ( -3.023 0.000 0.000) 3.023 4.911 ( 0.064 -0.000 -0.000) 0.064 5.229 ( -0.008 0.000 0.000) 0.008 5.312 ( 12.560 -0.000 -0.000) 12.560 5.394 ( -9.795 0.000 0.000) 9.795 5.562 ( -2.455 0.000 0.000) 2.455 5.584 ( -2.779 0.000 0.000) 2.779 5.683 ( 4.421 -0.000 -0.000) 4.421 5.709 ( 4.713 -0.000 -0.000) 4.713 5.814 ( 4.701 -0.000 -0.000) 4.701 5.859 ( 3.352 -0.000 -0.000) 3.352 6.083 ( 3.720 -0.000 -0.000) 3.720 6.162 ( 2.336 -0.000 -0.000) 2.336 6.343 ( 4.907 -0.000 -0.000) 4.907 6.725 ( 16.416 -0.000 -0.000) 16.416 6.913 ( -1.414 0.000 0.000) 1.414 7.183 ( -5.747 0.000 0.000) 5.747 7.936 ( -17.113 0.000 0.000) 17.113 8.185 ( 13.459 -0.000 -0.000) 13.459 8.459 ( 0.781 -0.000 -0.000) 0.781 8.749 ( -4.334 0.000 0.000) 4.334 8.919 ( 0.481 -0.000 -0.000) 0.481 9.130 ( 3.087 -0.000 -0.000) 3.087 9.354 ( -2.011 0.000 0.000) 2.011 9.440 ( -0.360 0.000 0.000) 0.360 10.333 ( -3.231 0.000 0.000) 3.231 10.413 ( 8.297 -0.000 -0.000) 8.297 10.855 ( 9.210 -0.000 -0.000) 9.210 11.086 ( -5.392 0.000 0.000) 5.392 11.150 ( -1.177 0.000 0.000) 1.177 11.327 ( 0.810 -0.000 -0.000) 0.810 11.343 ( 6.771 -0.000 -0.000) 6.771 11.773 ( 2.604 -0.000 -0.000) 2.604 11.917 ( -4.195 0.000 0.000) 4.195 12.264 ( -2.386 0.000 0.000) 2.386 12.774 ( -9.602 0.000 0.000) 9.602 13.066 ( 6.254 -0.000 -0.000) 6.254 14.862 ( 10.425 -0.000 -0.000) 10.425 15.228 ( 7.478 -0.000 -0.000) 7.478 16.039 ( 0.071 -0.000 -0.000) 0.071 16.188 ( -3.327 0.000 0.000) 3.327 16.355 ( -2.811 0.000 0.000) 2.811 16.601 ( 1.565 -0.000 -0.000) 1.565 16.761 ( 1.809 -0.000 -0.000) 1.809 16.946 ( -5.999 0.000 0.000) 5.999 17.598 ( -14.422 0.000 0.000) 14.422 18.719 ( 5.970 -0.000 -0.000) 5.970 18.897 ( -1.872 0.000 0.000) 1.872 19.040 ( -0.512 0.000 0.000) 0.512 ======================= Grid point 24 (15/44) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.412 ( -0.000 5.134 11.372) 12.477 2.461 ( -0.000 6.769 7.075) 9.791 2.765 ( 0.000 0.514 3.233) 3.274 2.926 ( -0.000 1.168 -7.532) 7.622 3.073 ( -0.000 7.227 2.522) 7.655 3.113 ( -0.000 2.430 -1.765) 3.003 3.191 ( 0.000 -5.613 -5.968) 8.193 3.348 ( -0.000 6.804 -1.686) 7.010 3.439 ( -0.000 0.490 -1.035) 1.146 3.463 ( 0.000 -5.572 -8.817) 10.430 3.593 ( 0.000 -10.377 -4.829) 11.445 3.694 ( -0.000 1.489 0.435) 1.551 3.977 ( 0.000 -3.744 0.064) 3.744 4.257 ( -0.000 6.334 6.964) 9.413 4.395 ( 0.000 -2.215 1.084) 2.466 4.510 ( 0.000 -1.753 1.759) 2.483 4.564 ( -0.000 1.969 -4.223) 4.660 4.728 ( -0.000 15.864 11.265) 19.457 4.868 ( -0.000 0.670 0.695) 0.966 5.105 ( 0.000 -0.787 1.835) 1.997 5.321 ( 0.000 -6.153 -0.136) 6.155 5.456 ( -0.000 4.030 3.342) 5.236 5.558 ( 0.000 -2.266 4.405) 4.954 5.593 ( 0.000 0.821 4.196) 4.275 5.668 ( -0.000 4.210 -0.446) 4.234 5.705 ( 0.000 -3.967 -1.544) 4.257 5.787 ( -0.000 5.209 1.940) 5.559 5.885 ( 0.000 -3.175 -0.670) 3.245 5.922 ( 0.000 -3.756 0.730) 3.827 5.980 ( 0.000 -5.800 -14.929) 16.016 6.110 ( -0.000 -0.510 -3.922) 3.955 6.338 ( -0.000 0.928 -8.935) 8.983 6.930 ( 0.000 -2.042 4.931) 5.336 7.320 ( 0.000 1.509 7.554) 7.704 7.790 ( -0.000 1.757 2.140) 2.769 8.337 ( 0.000 -5.782 -3.062) 6.543 8.576 ( 0.000 -3.419 -2.763) 4.396 8.853 ( -0.000 1.817 -3.639) 4.067 8.971 ( -0.000 -0.695 -9.371) 9.397 9.010 ( 0.000 -0.271 4.583) 4.591 9.368 ( 0.000 1.698 6.200) 6.429 9.453 ( 0.000 -0.109 0.030) 0.113 10.177 ( -0.000 0.522 -0.660) 0.841 10.496 ( -0.000 3.588 -0.963) 3.715 10.719 ( -0.000 1.337 -0.831) 1.574 10.873 ( -0.000 3.873 0.033) 3.873 11.236 ( 0.000 -2.796 6.057) 6.671 11.266 ( 0.000 -5.411 1.846) 5.717 11.352 ( -0.000 -1.329 -4.971) 5.145 11.743 ( -0.000 -1.229 -5.741) 5.871 11.992 ( 0.000 -1.327 0.326) 1.367 12.496 ( 0.000 0.583 4.114) 4.155 12.579 ( -0.000 4.971 0.034) 4.971 13.130 ( -0.000 0.611 1.769) 1.872 14.676 ( -0.000 -0.959 -8.788) 8.841 15.052 ( -0.000 1.418 -6.437) 6.591 16.061 ( 0.000 -7.491 4.718) 8.853 16.220 ( 0.000 -14.882 21.685) 26.301 16.419 ( -0.000 15.114 -14.499) 20.944 16.453 ( -0.000 11.198 -1.333) 11.277 16.790 ( 0.000 -5.163 -2.024) 5.546 17.100 ( 0.000 -2.778 0.851) 2.905 18.031 ( 0.000 -4.253 -6.022) 7.373 18.489 ( -0.000 4.249 9.067) 10.013 18.958 ( -0.000 -0.192 -1.642) 1.654 19.037 ( -0.000 0.711 1.275) 1.460 ======================= Grid point 25 (16/44) ======================= q-point: (-0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.401 ( -13.200 0.000 0.000) 13.200 2.594 ( 7.151 -0.000 -0.000) 7.151 2.657 ( -21.991 0.000 0.000) 21.991 2.840 ( 3.230 -0.000 -0.000) 3.230 2.964 ( -5.478 0.000 0.000) 5.478 3.265 ( -2.608 0.000 0.000) 2.608 3.274 ( 13.086 -0.000 -0.000) 13.086 3.367 ( 8.899 -0.000 -0.000) 8.899 3.421 ( -5.649 0.000 0.000) 5.649 3.466 ( 10.833 -0.000 -0.000) 10.833 3.516 ( 5.643 -0.000 -0.000) 5.643 3.747 ( 3.907 -0.000 -0.000) 3.907 3.968 ( 1.197 -0.000 -0.000) 1.197 4.288 ( -7.174 0.000 0.000) 7.174 4.319 ( -8.937 0.000 0.000) 8.937 4.460 ( -5.180 0.000 0.000) 5.180 4.563 ( 1.850 -0.000 -0.000) 1.850 4.854 ( -5.270 0.000 0.000) 5.270 4.904 ( 0.656 -0.000 -0.000) 0.656 5.051 ( -3.212 0.000 0.000) 3.212 5.261 ( -1.589 0.000 0.000) 1.589 5.520 ( 1.171 -0.000 -0.000) 1.171 5.544 ( 2.220 -0.000 -0.000) 2.220 5.610 ( -0.443 0.000 0.000) 0.443 5.708 ( -2.798 0.000 0.000) 2.798 5.721 ( 1.831 -0.000 -0.000) 1.831 5.750 ( -4.008 0.000 0.000) 4.008 5.860 ( -5.357 0.000 0.000) 5.357 5.901 ( 5.792 -0.000 -0.000) 5.792 6.048 ( 19.190 -0.000 -0.000) 19.190 6.120 ( 3.309 -0.000 -0.000) 3.309 6.309 ( 4.463 -0.000 -0.000) 4.463 6.947 ( -0.681 0.000 0.000) 0.681 7.342 ( -4.093 0.000 0.000) 4.093 7.865 ( 7.007 -0.000 -0.000) 7.007 8.270 ( -3.611 0.000 0.000) 3.611 8.506 ( -4.194 0.000 0.000) 4.194 8.828 ( -1.219 0.000 0.000) 1.219 8.909 ( 0.192 -0.000 -0.000) 0.192 9.052 ( 1.772 -0.000 -0.000) 1.772 9.408 ( -1.208 0.000 0.000) 1.208 9.450 ( -0.222 0.000 0.000) 0.222 10.195 ( 2.914 -0.000 -0.000) 2.914 10.512 ( -0.933 0.000 0.000) 0.933 10.664 ( -2.190 0.000 0.000) 2.190 11.000 ( 10.233 -0.000 -0.000) 10.233 11.229 ( -3.199 0.000 0.000) 3.199 11.262 ( -0.765 0.000 0.000) 0.765 11.310 ( 0.336 -0.000 -0.000) 0.336 11.709 ( 1.324 -0.000 -0.000) 1.324 11.983 ( -0.704 0.000 0.000) 0.704 12.417 ( -8.117 0.000 0.000) 8.117 12.723 ( 9.993 -0.000 -0.000) 9.993 13.106 ( -4.950 0.000 0.000) 4.950 14.645 ( 3.908 -0.000 -0.000) 3.908 15.046 ( 3.749 -0.000 -0.000) 3.749 16.053 ( -0.630 0.000 0.000) 0.630 16.303 ( -3.496 0.000 0.000) 3.496 16.362 ( 1.029 -0.000 -0.000) 1.029 16.526 ( 2.903 -0.000 -0.000) 2.903 16.745 ( -0.205 0.000 0.000) 0.205 17.075 ( -2.449 0.000 0.000) 2.449 17.925 ( -6.475 0.000 0.000) 6.475 18.585 ( 2.534 -0.000 -0.000) 2.534 18.939 ( -0.810 0.000 0.000) 0.810 19.047 ( -0.036 0.000 0.000) 0.036 ======================= Grid point 57 (17/44) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 0.000 -0.000 31.823) 31.823 1.184 ( 0.000 -0.000 31.823) 31.823 2.138 ( 0.000 -0.000 52.243) 52.243 3.036 ( 0.000 0.000 -0.626) 0.626 3.036 ( -0.000 0.000 -0.626) 0.626 3.137 ( -0.000 0.000 -5.081) 5.081 3.335 ( -0.000 0.000 -14.658) 14.658 3.355 ( -0.000 0.000 -4.126) 4.126 3.355 ( -0.000 0.000 -4.126) 4.126 3.519 ( 0.000 -0.000 6.093) 6.093 3.682 ( -0.000 0.000 -9.213) 9.213 3.682 ( -0.000 0.000 -9.213) 9.213 4.083 ( 0.000 -0.000 9.737) 9.737 4.251 ( 0.000 -0.000 3.164) 3.164 4.251 ( 0.000 -0.000 3.164) 3.164 4.565 ( -0.000 0.000 -20.230) 20.230 4.643 ( -0.000 0.000 -1.741) 1.741 4.643 ( -0.000 0.000 -1.741) 1.741 5.050 ( 0.000 -0.000 2.214) 2.214 5.050 ( 0.000 -0.000 2.214) 2.214 5.071 ( -0.000 0.000 -8.700) 8.700 5.469 ( 0.000 -0.000 10.551) 10.551 5.561 ( 0.000 0.000 -2.501) 2.501 5.561 ( -0.000 0.000 -2.501) 2.501 5.699 ( 0.000 -0.000 6.197) 6.197 5.751 ( -0.000 0.000 -7.077) 7.077 5.751 ( -0.000 0.000 -7.077) 7.077 6.082 ( -0.000 0.000 -1.535) 1.535 6.082 ( -0.000 0.000 -1.535) 1.535 6.145 ( -0.000 0.000 -4.404) 4.404 6.636 ( -0.000 0.000 -12.234) 12.234 6.636 ( -0.000 0.000 -12.234) 12.234 6.791 ( 0.000 -0.000 10.677) 10.677 6.791 ( 0.000 -0.000 10.677) 10.677 7.422 ( 0.000 -0.000 11.756) 11.756 8.669 ( 0.000 -0.000 7.017) 7.017 8.669 ( 0.000 -0.000 7.017) 7.017 8.785 ( 0.000 -0.000 3.334) 3.334 9.100 ( -0.000 0.000 -5.700) 5.700 9.100 ( -0.000 0.000 -5.700) 5.700 9.320 ( 0.000 -0.000 11.308) 11.308 9.638 ( -0.000 0.000 -17.240) 17.240 10.174 ( -0.000 0.000 -1.470) 1.470 10.174 ( -0.000 0.000 -1.470) 1.470 10.883 ( -0.000 0.000 -3.275) 3.275 10.883 ( -0.000 0.000 -3.275) 3.275 11.199 ( -0.000 0.000 -2.270) 2.270 11.498 ( -0.000 0.000 -2.235) 2.235 11.498 ( -0.000 0.000 -2.235) 2.235 12.015 ( 0.000 -0.000 8.014) 8.014 12.015 ( 0.000 -0.000 8.014) 8.014 12.127 ( -0.000 0.000 -6.031) 6.031 12.356 ( -0.000 0.000 -2.539) 2.539 13.020 ( 0.000 -0.000 2.974) 2.974 15.350 ( -0.000 0.000 -14.125) 14.125 15.350 ( -0.000 0.000 -14.125) 14.125 15.934 ( 0.000 0.000 6.049) 6.049 15.934 ( 0.000 -0.000 6.049) 6.049 16.451 ( 0.000 0.000 -3.987) 3.987 16.451 ( -0.000 0.000 -3.987) 3.987 16.806 ( -0.000 0.000 -4.614) 4.614 17.413 ( 0.000 0.000 16.161) 16.161 17.413 ( 0.000 -0.000 16.161) 16.161 18.616 ( -0.000 0.000 -9.378) 9.378 18.892 ( 0.000 -0.000 3.272) 3.272 18.994 ( 0.000 -0.000 1.160) 1.160 ======================= Grid point 58 (18/44) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( 9.324 5.383 26.612) 28.707 1.667 ( 8.359 4.826 29.742) 31.269 2.785 ( 3.150 1.818 26.061) 26.314 2.912 ( -6.922 -3.996 3.309) 8.651 2.975 ( -7.730 -4.463 -5.290) 10.376 3.123 ( -1.873 -1.081 -11.770) 11.967 3.196 ( 9.656 5.575 6.826) 13.073 3.335 ( 2.253 1.301 -2.056) 3.316 3.375 ( 7.700 4.446 -4.053) 9.771 3.579 ( -0.617 -0.356 6.677) 6.715 3.584 ( 2.688 1.552 -5.796) 6.575 3.660 ( 5.654 3.264 -8.796) 10.954 4.153 ( -4.569 -2.638 6.769) 8.582 4.171 ( -4.469 -2.580 -10.627) 11.814 4.325 ( 3.587 2.071 2.606) 4.894 4.418 ( 4.746 2.740 -11.169) 12.441 4.561 ( -4.994 -2.883 -1.591) 5.982 4.615 ( -0.851 -0.491 0.664) 1.186 4.936 ( -10.842 -6.260 2.803) 12.829 4.988 ( -0.118 -0.068 -7.815) 7.816 5.200 ( 6.918 3.994 4.140) 8.997 5.414 ( -8.386 -4.842 12.200) 15.576 5.483 ( -2.207 -1.274 -1.866) 3.158 5.609 ( -2.586 -1.493 -3.240) 4.406 5.611 ( -2.055 -1.187 -3.728) 4.419 5.748 ( 6.121 3.534 -7.593) 10.374 5.905 ( 9.765 5.638 3.215) 11.725 5.994 ( -3.863 -2.230 -3.334) 5.569 6.021 ( -0.469 -0.271 -3.213) 3.258 6.204 ( 6.590 3.805 -4.227) 8.705 6.462 ( -0.483 -0.279 -13.763) 13.774 6.519 ( 2.832 1.635 -12.818) 13.228 6.891 ( -1.457 -0.841 9.920) 10.061 6.940 ( -0.655 -0.378 11.722) 11.746 7.596 ( 2.480 1.432 11.856) 12.197 8.721 ( -2.055 -1.186 2.889) 3.739 8.759 ( -6.069 -3.504 2.895) 7.583 8.782 ( 4.119 2.378 -0.058) 4.756 8.958 ( -4.813 -2.779 0.203) 5.561 9.122 ( 2.159 1.247 0.050) 2.494 9.384 ( -2.306 -1.332 -17.095) 17.301 9.417 ( -0.778 -0.449 6.114) 6.180 10.174 ( 1.863 1.076 -0.322) 2.175 10.244 ( 7.660 4.422 -3.095) 9.371 10.739 ( -6.433 -3.714 -4.075) 8.473 10.909 ( 3.995 2.307 -3.916) 6.051 11.174 ( -1.576 -0.910 1.512) 2.366 11.483 ( 2.080 1.201 -1.727) 2.958 11.487 ( 0.474 0.273 -2.164) 2.233 11.936 ( -7.881 -4.550 0.678) 9.125 12.107 ( 1.532 0.885 -2.275) 2.882 12.198 ( 3.366 1.943 7.833) 8.745 12.363 ( 4.115 2.376 -0.736) 4.809 13.036 ( -2.531 -1.461 2.523) 3.861 15.128 ( 0.502 0.290 -18.341) 18.350 15.207 ( 3.436 1.984 -15.280) 15.787 15.987 ( -1.815 -1.048 11.822) 12.006 16.132 ( 6.582 3.800 5.537) 9.404 16.324 ( -6.683 -3.858 1.469) 7.855 16.420 ( -1.073 -0.620 -3.322) 3.546 16.781 ( 2.044 1.180 -3.771) 4.449 17.347 ( -13.137 -7.584 11.859) 19.254 17.828 ( 11.368 6.563 15.891) 20.611 18.451 ( -3.604 -2.081 -11.917) 12.623 18.940 ( 0.576 0.333 3.247) 3.315 18.994 ( -0.938 -0.542 0.255) 1.113 ======================= Grid point 59 (19/44) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.156 ( 12.656 7.307 19.033) 23.996 2.188 ( 8.885 5.130 23.052) 25.232 2.520 ( -16.992 -9.810 -6.047) 20.531 2.622 ( -14.404 -8.316 -8.698) 18.769 3.019 ( -0.143 -0.083 -4.317) 4.321 3.153 ( 5.850 3.378 5.884) 8.959 3.385 ( 2.958 1.708 2.603) 4.294 3.506 ( 2.065 1.192 4.724) 5.292 3.514 ( 7.511 4.336 -7.086) 11.200 3.601 ( 5.555 3.207 -0.620) 6.444 3.673 ( 6.376 3.681 -6.243) 9.652 3.862 ( 14.683 8.477 22.316) 28.026 3.937 ( -3.553 -2.051 -12.645) 13.294 4.068 ( -9.215 -5.321 3.130) 11.092 4.349 ( -1.121 -0.647 -9.000) 9.093 4.425 ( -3.971 -2.293 -1.742) 4.905 4.439 ( 1.905 1.100 3.195) 3.879 4.568 ( -20.079 -11.592 -3.442) 23.439 4.657 ( 1.114 0.643 4.038) 4.237 5.018 ( 7.153 4.130 -2.181) 8.542 5.351 ( -2.256 -1.302 8.560) 8.948 5.437 ( -1.938 -1.119 5.214) 5.674 5.458 ( 0.769 0.444 -0.056) 0.890 5.535 ( -0.003 -0.002 1.002) 1.002 5.588 ( 1.842 1.064 -0.345) 2.155 5.729 ( 0.397 0.229 -4.718) 4.740 5.890 ( -2.284 -1.319 -2.764) 3.821 5.918 ( 0.287 0.166 -5.930) 5.939 6.229 ( 1.855 1.071 -4.659) 5.128 6.231 ( 12.174 7.028 6.108) 15.327 6.276 ( 0.500 0.289 -14.734) 14.745 6.423 ( 2.835 1.637 -12.268) 12.697 6.969 ( -1.612 -0.931 7.069) 7.310 7.049 ( -2.288 -1.321 10.624) 10.947 7.807 ( 5.784 3.339 9.380) 11.514 8.538 ( -15.516 -8.958 1.526) 17.982 8.704 ( -2.238 -1.292 -9.179) 9.536 8.740 ( 0.759 0.438 -2.350) 2.509 9.030 ( 2.857 1.650 7.797) 8.466 9.150 ( -1.043 -0.602 -15.148) 15.196 9.181 ( -0.186 -0.107 6.026) 6.030 9.456 ( 0.011 0.006 1.671) 1.671 10.243 ( 4.668 2.695 0.905) 5.465 10.383 ( 9.870 5.699 -2.151) 11.599 10.558 ( -6.823 -3.939 -3.377) 8.572 10.933 ( 2.555 1.475 -2.247) 3.709 11.189 ( 0.388 0.224 2.534) 2.574 11.454 ( -1.688 -0.975 -2.185) 2.928 11.520 ( 2.929 1.691 -0.837) 3.485 11.786 ( -5.524 -3.189 -1.915) 6.659 12.084 ( -0.481 -0.278 -3.609) 3.652 12.268 ( -0.194 -0.112 0.820) 0.850 12.558 ( 9.542 5.509 7.520) 13.340 12.979 ( -6.224 -3.593 2.396) 7.576 14.950 ( 3.557 2.054 -16.248) 16.759 15.125 ( 5.963 3.443 -12.438) 14.217 16.109 ( 2.436 1.406 4.631) 5.418 16.226 ( -11.568 -6.679 14.175) 19.477 16.316 ( 11.376 6.568 -7.391) 15.072 16.362 ( -3.571 -2.062 2.773) 4.969 16.777 ( -0.115 -0.067 0.138) 0.192 17.215 ( -12.724 -7.346 8.276) 16.863 18.187 ( -7.352 -4.245 -13.272) 15.755 18.222 ( 10.587 6.112 12.450) 17.449 18.967 ( -1.591 -0.919 -0.498) 1.904 18.988 ( 0.575 0.332 2.578) 2.662 ======================= Grid point 60 (20/44) ======================= q-point: (-0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.067 ( -21.339 -12.320 -4.832) 25.110 2.073 ( -19.637 -11.337 -8.264) 24.133 2.613 ( 12.851 7.420 13.124) 19.810 2.725 ( 7.497 4.328 19.145) 21.011 2.991 ( -0.390 -0.225 -0.953) 1.054 3.294 ( 1.660 0.958 5.784) 6.093 3.384 ( -10.106 -5.835 -8.197) 14.261 3.428 ( -1.320 -0.762 -1.762) 2.330 3.612 ( 9.425 5.442 0.245) 10.886 3.666 ( -6.888 -3.977 -4.318) 9.050 3.749 ( 8.634 4.985 -5.013) 11.159 3.759 ( -9.692 -5.596 -0.158) 11.192 3.896 ( -0.072 -0.041 -2.787) 2.789 4.104 ( -2.004 -1.157 -7.904) 8.236 4.204 ( -5.993 -3.460 3.183) 7.617 4.380 ( 0.392 0.226 -0.990) 1.089 4.499 ( 10.755 6.210 11.330) 16.811 4.544 ( 4.030 2.327 5.580) 7.266 4.710 ( -1.663 -0.960 3.815) 4.271 5.190 ( 11.878 6.858 -0.724) 13.734 5.298 ( -7.141 -4.123 2.139) 8.519 5.454 ( -2.618 -1.511 6.900) 7.533 5.475 ( 1.180 0.681 -2.245) 2.626 5.618 ( -3.469 -2.003 2.078) 4.512 5.667 ( 2.821 1.629 5.002) 5.969 5.676 ( 2.934 1.694 0.180) 3.393 5.851 ( 0.927 0.535 -6.795) 6.878 5.861 ( 2.279 1.316 -2.324) 3.510 6.140 ( 5.116 2.954 -12.324) 13.667 6.175 ( -2.614 -1.509 -3.329) 4.493 6.344 ( 3.624 2.093 -8.781) 9.727 6.563 ( 12.424 7.173 6.437) 15.724 6.991 ( -1.894 -1.093 1.954) 2.933 7.107 ( -3.327 -1.921 7.252) 8.207 8.049 ( 9.045 5.222 5.918) 12.005 8.209 ( -18.365 -10.603 0.183) 21.207 8.563 ( -1.996 -1.152 -5.777) 6.220 8.715 ( -0.138 -0.079 -2.525) 2.530 8.983 ( -0.115 -0.066 -9.518) 9.519 9.158 ( 2.846 1.643 2.454) 4.102 9.255 ( -1.071 -0.618 7.586) 7.686 9.458 ( 0.076 0.044 -1.382) 1.385 10.372 ( 6.710 3.874 1.835) 7.963 10.402 ( -5.366 -3.098 -1.894) 6.479 10.576 ( 10.984 6.342 -0.351) 12.689 10.973 ( 1.852 1.069 2.281) 3.127 11.221 ( 2.078 1.200 -2.975) 3.822 11.347 ( -5.222 -3.015 -3.567) 7.006 11.572 ( 1.984 1.146 1.588) 2.787 11.709 ( -1.353 -0.781 0.273) 1.586 12.000 ( -1.736 -1.002 -6.178) 6.495 12.260 ( -0.793 -0.458 0.107) 0.922 12.848 ( 9.443 5.452 7.825) 13.420 12.858 ( -8.717 -5.033 1.924) 10.248 14.881 ( 6.657 3.843 -10.601) 13.094 15.141 ( 7.945 4.587 -7.158) 11.636 16.129 ( 5.281 3.049 -13.526) 14.837 16.186 ( -10.864 -6.272 15.239) 19.738 16.376 ( -5.401 -3.118 11.423) 13.015 16.422 ( 11.714 6.763 -12.453) 18.386 16.803 ( -3.234 -1.867 10.846) 11.471 17.063 ( -11.296 -6.522 5.581) 14.187 17.847 ( -10.474 -6.047 -13.016) 17.768 18.536 ( 9.083 5.244 6.944) 12.578 18.925 ( -1.912 -1.104 -0.559) 2.278 19.021 ( 0.094 0.054 1.565) 1.569 ======================= Grid point 61 (21/44) ======================= q-point: (-0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( -24.674 -14.246 -0.188) 28.492 1.583 ( -24.419 -14.099 1.153) 28.221 2.673 ( -34.838 -20.114 -1.254) 40.247 2.972 ( 9.665 5.580 7.920) 13.685 2.985 ( 4.021 2.321 2.954) 5.503 3.205 ( -0.863 -0.498 9.192) 9.245 3.285 ( -3.073 -1.774 -2.702) 4.460 3.471 ( 4.938 2.851 3.713) 6.804 3.471 ( -5.260 -3.037 -2.277) 6.486 3.541 ( -6.146 -3.548 -3.837) 8.067 3.732 ( 0.941 0.543 -0.074) 1.089 3.903 ( 10.376 5.991 -4.311) 12.734 3.925 ( 2.319 1.339 -6.479) 7.011 4.134 ( 1.208 0.698 1.132) 1.797 4.144 ( 7.745 4.472 1.279) 9.035 4.437 ( 2.795 1.614 2.602) 4.145 4.535 ( -2.958 -1.708 -1.151) 3.604 4.692 ( -2.831 -1.635 2.161) 3.919 4.850 ( 5.533 3.195 7.128) 9.572 5.215 ( -2.969 -1.714 0.860) 3.535 5.322 ( -1.687 -0.974 -4.435) 4.844 5.435 ( -6.342 -3.662 1.548) 7.486 5.530 ( 11.511 6.646 -0.110) 13.292 5.551 ( -1.183 -0.683 2.748) 3.069 5.765 ( 2.923 1.688 -0.121) 3.378 5.766 ( 4.776 2.758 -1.482) 5.711 5.841 ( 4.992 2.882 -3.465) 6.726 5.894 ( 2.547 1.470 -0.433) 2.972 6.053 ( -3.672 -2.120 -4.874) 6.460 6.196 ( 8.560 4.942 -1.405) 9.983 6.380 ( 4.247 2.452 1.653) 5.176 6.839 ( 8.115 4.685 1.880) 9.557 6.956 ( 1.153 0.666 -4.203) 4.409 7.090 ( -4.115 -2.376 1.583) 5.008 7.849 ( -17.683 -10.209 -0.629) 20.428 8.298 ( 10.697 6.176 2.899) 12.688 8.498 ( -0.453 -0.262 -0.866) 1.012 8.676 ( -2.636 -1.522 0.661) 3.114 8.924 ( 0.399 0.230 -0.354) 0.581 9.191 ( 1.487 0.858 -3.590) 3.979 9.313 ( -0.632 -0.365 3.552) 3.627 9.438 ( -0.333 -0.192 -0.124) 0.404 10.303 ( -3.326 -1.920 -0.518) 3.875 10.542 ( 7.757 4.479 2.350) 9.260 10.786 ( 9.655 5.574 0.199) 11.151 11.061 ( 0.407 0.235 5.936) 5.955 11.174 ( 3.703 2.138 -11.939) 12.682 11.206 ( -3.623 -2.092 -3.429) 5.409 11.641 ( 0.258 0.149 6.219) 6.226 11.712 ( -1.025 -0.592 2.986) 3.212 11.876 ( -1.947 -1.124 -7.412) 7.745 12.246 ( -0.691 -0.399 0.084) 0.802 12.697 ( -9.147 -5.281 0.783) 10.591 13.087 ( 7.040 4.065 3.429) 8.823 14.965 ( 9.246 5.338 -0.483) 10.688 15.250 ( 7.884 4.552 -0.968) 9.155 16.025 ( 4.792 2.767 -18.380) 19.195 16.180 ( -7.301 -4.215 13.023) 15.513 16.363 ( -6.551 -3.782 5.664) 9.450 16.460 ( 9.993 5.770 -16.953) 20.507 16.926 ( -8.341 -4.815 4.581) 10.665 16.931 ( -5.337 -3.081 22.251) 23.088 17.474 ( -11.990 -6.922 -10.883) 17.610 18.740 ( 7.259 4.191 -0.203) 8.384 18.884 ( -1.899 -1.096 0.248) 2.206 19.031 ( -0.344 -0.199 0.427) 0.583 ======================= Grid point 62 (22/44) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( -24.704 -14.263 9.821) 30.169 1.200 ( -24.644 -14.228 16.106) 32.698 1.960 ( -41.303 -23.846 16.157) 50.355 3.048 ( 2.837 1.638 -1.886) 3.780 3.098 ( -3.029 -1.749 1.396) 3.766 3.267 ( -1.104 -0.638 1.673) 2.104 3.276 ( 7.708 4.450 -4.766) 10.096 3.382 ( -4.164 -2.404 0.134) 4.810 3.459 ( -0.198 -0.114 0.990) 1.016 3.629 ( 2.416 1.395 6.702) 7.259 3.688 ( -0.072 -0.041 -4.703) 4.704 3.865 ( 0.652 0.376 -7.599) 7.636 3.961 ( 1.554 0.897 -0.324) 1.823 4.306 ( 8.870 5.121 -1.415) 10.339 4.324 ( 3.068 1.771 6.452) 7.361 4.409 ( -2.922 -1.687 -2.574) 4.244 4.483 ( 1.201 0.693 -0.650) 1.531 4.731 ( 2.496 1.441 7.668) 8.192 4.940 ( 1.388 0.802 -1.343) 2.091 5.122 ( -7.944 -4.587 0.424) 9.183 5.175 ( -4.578 -2.643 -4.609) 7.013 5.338 ( 0.577 0.333 -7.607) 7.636 5.579 ( 0.092 0.053 1.118) 1.123 5.732 ( 8.260 4.769 -3.131) 10.038 5.765 ( -3.740 -2.159 1.817) 4.685 5.838 ( 5.471 3.159 -6.191) 8.845 5.933 ( -0.166 -0.096 -3.725) 3.730 5.950 ( 9.750 5.629 -0.561) 11.272 5.969 ( 3.140 1.813 -0.433) 3.651 6.391 ( 7.183 4.147 6.176) 10.341 6.522 ( 2.790 1.611 8.687) 9.265 6.837 ( -0.147 -0.085 -7.546) 7.548 6.941 ( 1.926 1.112 -16.754) 16.901 6.987 ( -4.261 -2.460 -4.665) 6.780 7.525 ( -14.193 -8.194 0.025) 16.389 8.508 ( 1.857 1.072 4.373) 4.870 8.536 ( 8.089 4.670 0.670) 9.364 8.633 ( -4.554 -2.629 4.285) 6.783 8.988 ( 0.687 0.397 8.765) 8.801 9.150 ( 1.888 1.090 -7.170) 7.495 9.295 ( -1.022 -0.590 -2.929) 3.157 9.491 ( 2.289 1.322 6.341) 6.870 10.249 ( -1.752 -1.011 -0.710) 2.144 10.696 ( 4.551 2.627 -2.740) 5.926 10.900 ( 2.324 1.342 -1.887) 3.280 10.932 ( -3.842 -2.218 -12.515) 13.278 11.169 ( 3.280 1.894 -1.848) 4.215 11.271 ( 7.843 4.528 3.759) 9.805 11.697 ( -4.886 -2.821 0.649) 5.679 11.740 ( -0.541 -0.313 11.102) 11.119 11.791 ( 1.658 0.957 -2.073) 2.822 12.235 ( -0.314 -0.181 -0.511) 0.627 12.535 ( -7.048 -4.069 -0.629) 8.162 13.168 ( 1.546 0.893 -5.585) 5.863 15.235 ( 10.680 6.166 10.650) 16.294 15.392 ( 4.178 2.412 3.214) 5.797 15.884 ( 5.259 3.036 -19.230) 20.166 16.233 ( -1.493 -0.862 8.823) 8.990 16.314 ( -5.440 -3.141 9.259) 11.188 16.354 ( 2.925 1.689 -20.167) 20.448 16.898 ( -0.608 -0.351 6.319) 6.358 17.105 ( -7.113 -4.107 25.088) 26.399 17.144 ( -9.823 -5.671 -6.804) 13.227 18.806 ( 4.564 2.635 -8.182) 9.733 18.861 ( -1.516 -0.875 1.503) 2.307 19.016 ( -0.815 -0.471 -1.048) 1.408 ======================= Grid point 65 (23/44) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.973 ( 0.000 4.094 27.611) 27.913 2.011 ( 0.000 5.258 27.282) 27.784 2.893 ( 0.000 -4.100 -1.078) 4.239 2.957 ( -0.000 -0.195 -9.768) 9.770 3.005 ( -0.000 -0.621 -2.450) 2.528 3.009 ( -0.000 0.469 -2.897) 2.935 3.260 ( -0.000 1.425 -3.927) 4.177 3.325 ( -0.000 7.426 -3.422) 8.176 3.447 ( -0.000 10.405 30.503) 32.229 3.486 ( 0.000 -3.154 -2.985) 4.342 3.558 ( -0.000 2.785 -5.484) 6.150 3.675 ( 0.000 -0.512 10.126) 10.139 3.987 ( -0.000 -3.064 -16.503) 16.785 4.248 ( 0.000 -6.882 5.335) 8.708 4.287 ( -0.000 6.363 -3.496) 7.260 4.375 ( -0.000 5.432 -4.350) 6.959 4.565 ( 0.000 -4.937 -0.594) 4.973 4.591 ( 0.000 -1.565 2.190) 2.692 4.897 ( -0.000 -0.009 -5.702) 5.702 5.111 ( 0.000 -0.516 3.869) 3.903 5.194 ( -0.000 4.389 4.726) 6.449 5.481 ( -0.000 0.607 0.197) 0.639 5.529 ( -0.000 1.687 -0.976) 1.949 5.578 ( 0.000 -2.882 -4.903) 5.687 5.628 ( 0.000 -6.917 5.862) 9.067 5.635 ( -0.000 2.885 -3.027) 4.182 5.883 ( -0.000 1.975 2.667) 3.318 5.899 ( 0.000 -4.854 -5.539) 7.365 6.041 ( -0.000 1.564 -1.444) 2.129 6.126 ( -0.000 3.223 -3.523) 4.775 6.309 ( -0.000 -0.619 -12.671) 12.686 6.357 ( -0.000 3.483 -12.805) 13.271 6.978 ( 0.000 -4.480 7.854) 9.042 7.103 ( -0.000 3.622 9.573) 10.235 7.732 ( 0.000 -1.813 12.564) 12.694 8.682 ( 0.000 -4.365 -6.209) 7.590 8.761 ( -0.000 4.331 -2.912) 5.219 8.808 ( 0.000 -7.029 2.158) 7.352 9.001 ( 0.000 -4.659 6.796) 8.240 9.165 ( -0.000 0.668 -7.577) 7.607 9.178 ( -0.000 2.628 -3.517) 4.391 9.459 ( 0.000 -0.526 1.150) 1.264 10.163 ( -0.000 0.685 -0.259) 0.732 10.220 ( -0.000 7.269 -0.143) 7.270 10.753 ( -0.000 1.093 -4.394) 4.528 10.795 ( -0.000 -0.623 -5.220) 5.257 11.213 ( 0.000 -0.746 3.337) 3.419 11.429 ( 0.000 -2.624 0.086) 2.626 11.474 ( -0.000 0.785 -2.178) 2.315 11.907 ( -0.000 -2.137 -9.112) 9.359 12.090 ( 0.000 -5.593 3.933) 6.837 12.308 ( -0.000 6.128 6.123) 8.663 12.353 ( -0.000 4.279 1.074) 4.412 13.086 ( 0.000 -0.244 2.408) 2.420 14.896 ( -0.000 -2.976 -15.099) 15.389 15.035 ( -0.000 5.388 -13.504) 14.539 16.086 ( -0.000 5.419 -7.166) 8.984 16.094 ( -0.000 6.514 -1.533) 6.692 16.408 ( 0.000 -9.890 12.197) 15.703 16.455 ( 0.000 -7.197 11.352) 13.441 16.764 ( -0.000 5.145 -1.277) 5.301 17.466 ( 0.000 -16.544 7.714) 18.254 18.003 ( -0.000 14.292 12.468) 18.966 18.301 ( -0.000 -3.074 -13.283) 13.634 18.978 ( 0.000 0.721 2.812) 2.903 18.998 ( 0.000 -1.165 0.045) 1.166 ======================= Grid point 66 (24/44) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.338 ( 3.330 4.205 20.143) 20.845 2.382 ( 2.905 0.179 18.110) 18.343 2.689 ( -16.484 -1.769 0.489) 16.586 2.725 ( -13.605 -3.141 -1.019) 14.000 2.962 ( 2.448 -0.790 -1.655) 3.058 3.149 ( 7.887 6.314 1.167) 10.171 3.294 ( 7.473 1.755 -3.041) 8.257 3.363 ( 3.544 0.814 -5.928) 6.954 3.489 ( 6.544 -2.979 0.893) 7.245 3.554 ( 5.301 1.184 -2.620) 6.030 3.616 ( -3.920 -0.456 2.510) 4.677 3.789 ( 0.477 -1.714 -10.914) 11.058 4.054 ( 5.848 7.529 18.278) 20.615 4.188 ( -1.920 -2.532 5.118) 6.024 4.286 ( -2.372 4.408 -3.689) 6.218 4.397 ( -1.834 -1.682 -0.424) 2.524 4.469 ( -1.723 3.806 -0.662) 4.230 4.626 ( -0.198 -4.158 -1.708) 4.499 4.825 ( -8.288 0.554 0.678) 8.334 5.001 ( -7.054 1.242 2.363) 7.542 5.356 ( 3.949 1.526 2.516) 4.925 5.462 ( 1.540 0.049 -3.630) 3.944 5.494 ( -2.258 2.588 0.339) 3.452 5.577 ( 1.472 1.538 3.357) 3.975 5.615 ( -2.830 -2.022 1.934) 3.979 5.681 ( 3.089 4.336 0.020) 5.324 5.810 ( 1.163 -3.161 -3.179) 4.632 5.925 ( -3.941 -0.619 -2.203) 4.557 6.072 ( 9.495 -1.540 -0.759) 9.649 6.111 ( 0.444 -1.349 -11.623) 11.710 6.169 ( 4.971 -0.693 -2.491) 5.603 6.279 ( 3.192 5.028 -8.283) 10.202 7.013 ( -0.086 -4.280 3.419) 5.478 7.213 ( -2.712 3.741 6.020) 7.589 7.873 ( 2.924 -2.882 10.338) 11.124 8.551 ( -0.620 -8.791 -5.003) 10.134 8.682 ( -8.396 -7.801 -0.852) 11.493 8.748 ( -1.433 4.515 -2.787) 5.496 8.987 ( -0.090 -0.495 -10.671) 10.683 9.066 ( 2.159 -2.302 5.014) 5.924 9.284 ( -0.471 3.732 5.962) 7.050 9.458 ( 0.004 -0.186 -0.404) 0.445 10.194 ( 3.543 0.009 0.840) 3.641 10.337 ( 4.981 9.341 0.915) 10.625 10.604 ( -8.046 -0.222 -3.734) 8.873 10.838 ( 6.897 3.842 -4.349) 9.013 11.231 ( -1.241 -0.046 1.305) 1.801 11.420 ( 0.281 -3.860 -0.383) 3.889 11.468 ( 2.636 -2.432 0.519) 3.624 11.762 ( -1.679 -1.102 -7.273) 7.545 12.059 ( -1.585 -3.952 -0.590) 4.299 12.327 ( -4.786 3.403 1.820) 6.148 12.554 ( 9.733 6.090 5.523) 12.740 13.076 ( -4.640 -0.322 1.792) 4.984 14.738 ( 2.679 -1.669 -9.608) 10.113 14.970 ( 3.114 5.787 -8.141) 10.463 16.020 ( 1.790 5.260 -12.110) 13.323 16.125 ( 6.103 10.065 -12.360) 17.068 16.456 ( -4.076 -9.272 13.164) 16.610 16.533 ( -5.372 -7.914 16.651) 19.203 16.829 ( 1.022 1.499 6.552) 6.799 17.344 ( -6.250 -15.224 4.441) 17.046 18.077 ( -4.388 -2.821 -13.409) 14.388 18.294 ( 5.634 11.706 7.435) 14.968 18.976 ( -1.192 -1.486 -0.143) 1.910 19.016 ( 0.174 0.729 1.900) 2.043 ======================= Grid point 67 (25/44) ======================= q-point: (-0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.244 ( -19.581 -7.982 2.693) 21.316 2.317 ( -24.092 -3.782 -0.294) 24.389 2.680 ( 7.753 2.677 12.907) 15.293 2.886 ( 3.323 4.238 13.279) 14.330 2.992 ( 3.001 -2.726 5.337) 6.703 3.271 ( 0.708 -3.382 -5.718) 6.681 3.321 ( 3.982 -0.642 2.352) 4.669 3.441 ( 8.816 2.870 -1.520) 9.395 3.488 ( -0.452 -1.570 -3.002) 3.418 3.569 ( 4.517 -2.787 -1.747) 5.588 3.709 ( 6.377 3.672 1.013) 7.428 3.742 ( 4.410 2.706 -1.969) 5.536 4.042 ( -4.430 1.095 -1.801) 4.906 4.100 ( -23.328 -10.433 -0.640) 25.562 4.195 ( -1.165 -3.956 -3.936) 5.701 4.408 ( -5.743 -0.209 -0.892) 5.816 4.529 ( 4.306 6.161 1.140) 7.603 4.662 ( 3.933 12.623 10.892) 17.130 4.789 ( -3.119 -1.093 4.764) 5.799 5.077 ( 8.637 3.284 1.349) 9.338 5.308 ( -2.174 -4.094 -3.597) 5.867 5.473 ( -2.127 3.565 -2.832) 5.026 5.560 ( -0.391 1.675 2.640) 3.151 5.590 ( 3.675 1.752 0.007) 4.071 5.667 ( 3.688 1.452 -0.264) 3.972 5.735 ( -3.217 2.138 0.516) 3.897 5.749 ( -2.344 -4.495 -6.539) 8.273 5.817 ( 0.930 -1.301 -0.535) 1.686 5.990 ( 3.901 1.742 -3.239) 5.361 6.128 ( 0.288 -1.152 -5.484) 5.611 6.230 ( 7.061 1.956 1.007) 7.396 6.441 ( 15.354 3.669 0.779) 15.806 6.978 ( -0.962 -3.164 -2.719) 4.282 7.227 ( -4.566 2.391 0.580) 5.186 8.029 ( 6.735 -1.547 6.526) 9.505 8.341 ( -12.068 -11.895 -1.580) 17.019 8.516 ( -2.530 -3.454 -1.247) 4.459 8.743 ( -2.031 3.565 0.839) 4.188 8.912 ( 0.315 0.070 -1.093) 1.140 9.118 ( 2.844 -1.786 -0.728) 3.436 9.349 ( -1.240 2.206 1.948) 3.193 9.449 ( -0.359 -0.211 0.018) 0.417 10.287 ( 7.347 -1.191 1.783) 7.653 10.447 ( -5.663 -0.144 -2.128) 6.052 10.541 ( 6.246 10.420 2.164) 12.340 10.939 ( 5.991 7.364 -2.353) 9.781 11.193 ( -1.958 0.307 -4.405) 4.830 11.323 ( -3.426 -5.581 -4.295) 7.831 11.519 ( 4.867 -6.711 4.476) 9.421 11.716 ( 1.443 1.912 -0.632) 2.477 11.972 ( -3.655 -1.048 -3.138) 4.930 12.298 ( -3.553 0.976 0.538) 3.724 12.807 ( 9.517 3.380 3.473) 10.680 12.994 ( -7.695 0.444 0.825) 7.752 14.728 ( 6.150 0.294 -1.031) 6.243 15.028 ( 6.105 6.068 -1.611) 8.757 15.920 ( 2.038 5.324 -16.010) 16.995 16.150 ( 9.246 9.931 -16.106) 21.060 16.444 ( -8.403 -8.593 12.334) 17.222 16.556 ( -6.403 -2.910 9.204) 11.584 16.987 ( 1.727 -5.773 17.553) 18.558 17.169 ( -6.882 -12.243 2.391) 14.246 17.803 ( -9.309 -1.394 -11.235) 14.657 18.519 ( 6.571 8.172 0.208) 10.489 18.942 ( -1.777 -1.382 0.466) 2.299 19.039 ( -0.095 0.374 0.798) 0.886 ======================= Grid point 68 (26/44) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( -25.618 -6.323 5.814) 27.020 1.953 ( -25.401 -6.500 10.064) 28.084 2.900 ( -2.523 -3.684 -2.443) 5.090 2.938 ( 5.820 -1.173 3.458) 6.871 3.086 ( -10.010 0.711 6.878) 12.166 3.196 ( 2.632 -9.257 -2.731) 10.004 3.347 ( 0.398 -4.592 9.483) 10.544 3.438 ( 1.983 -0.688 2.480) 3.249 3.541 ( -2.649 -1.024 0.405) 2.869 3.569 ( -12.383 -7.023 -1.563) 14.322 3.723 ( 4.038 2.841 0.717) 4.989 3.787 ( 4.013 11.615 -2.454) 12.531 3.896 ( -1.706 5.548 -3.115) 6.587 4.058 ( 8.044 0.524 0.631) 8.086 4.102 ( 0.878 -3.095 -2.174) 3.883 4.378 ( 0.427 -2.951 2.616) 3.966 4.611 ( 0.511 5.547 -0.791) 5.626 4.743 ( -3.032 -3.791 2.139) 5.305 4.896 ( 1.310 4.044 2.502) 4.933 5.197 ( 0.068 -1.420 -7.439) 7.573 5.268 ( 6.189 2.930 -1.559) 7.023 5.393 ( 0.367 -2.058 -3.662) 4.217 5.539 ( -4.245 2.583 0.236) 4.975 5.597 ( -2.209 -2.598 -2.510) 4.234 5.658 ( 1.749 0.842 -2.163) 2.906 5.701 ( 5.633 -0.154 -0.956) 5.716 5.759 ( 4.679 3.968 -1.621) 6.345 5.854 ( 3.351 0.772 -1.283) 3.670 6.043 ( -2.155 2.408 -3.650) 4.875 6.162 ( 6.832 3.479 8.352) 11.337 6.402 ( 4.998 1.118 9.982) 11.220 6.673 ( 14.294 2.239 -5.661) 15.537 6.871 ( -1.645 -0.896 -8.225) 8.435 7.135 ( -5.193 0.714 -5.659) 7.713 8.007 ( -16.682 -8.432 -1.802) 18.778 8.209 ( 10.255 -0.183 2.871) 10.651 8.502 ( 0.411 -1.757 4.068) 4.451 8.762 ( -3.553 1.510 4.808) 6.166 8.968 ( 0.659 0.416 8.076) 8.113 9.095 ( 2.011 -0.718 -6.543) 6.883 9.326 ( -1.263 0.294 -3.719) 3.939 9.461 ( 0.303 -0.076 2.106) 2.129 10.334 ( -4.006 -0.722 -1.207) 4.246 10.441 ( 9.511 -1.464 2.175) 9.865 10.767 ( 6.766 9.978 2.495) 12.311 11.037 ( 1.247 5.040 -9.706) 11.008 11.092 ( -1.477 0.472 -1.060) 1.878 11.184 ( -0.961 -0.696 -3.190) 3.404 11.594 ( 5.346 -9.698 6.435) 12.808 11.752 ( 1.491 0.048 -2.861) 3.227 11.900 ( -4.626 4.301 2.569) 6.819 12.260 ( -1.789 -0.057 -0.708) 1.925 12.805 ( -9.319 -3.204 -0.127) 9.856 13.026 ( 6.638 2.871 -1.378) 7.363 14.908 ( 10.111 1.893 9.339) 13.893 15.203 ( 7.622 5.772 4.754) 10.678 15.777 ( 1.653 5.110 -18.596) 19.356 16.131 ( 7.475 7.402 -20.069) 22.659 16.409 ( -6.964 -5.883 12.092) 15.144 16.542 ( -7.108 0.292 6.709) 9.779 16.995 ( -5.165 -11.046 1.483) 12.284 17.161 ( 1.032 -11.990 13.574) 18.141 17.547 ( -13.378 4.620 -0.787) 14.175 18.625 ( 6.700 4.558 -7.551) 11.076 18.917 ( -2.067 -0.805 1.636) 2.757 19.038 ( -0.561 -0.137 -0.262) 0.634 ======================= Grid point 69 (27/44) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( -25.294 -3.487 13.028) 28.665 1.706 ( -25.252 -4.362 16.733) 30.605 2.624 ( -28.539 -6.145 15.569) 33.085 2.960 ( -0.466 -8.024 0.239) 8.041 3.049 ( 6.415 -6.800 -7.417) 11.934 3.167 ( 1.772 -0.815 3.657) 4.145 3.336 ( -3.339 -2.044 -2.670) 4.739 3.430 ( -3.878 -0.695 2.232) 4.528 3.501 ( -0.708 0.359 4.125) 4.201 3.572 ( -0.571 2.490 -1.364) 2.896 3.703 ( -3.091 0.639 1.593) 3.535 3.866 ( -1.720 6.994 -3.983) 8.230 3.933 ( 2.936 5.111 -3.575) 6.894 4.154 ( 12.868 4.578 -3.008) 13.986 4.234 ( 11.224 -3.721 -0.287) 11.828 4.368 ( -2.179 -5.541 5.074) 7.823 4.588 ( -6.322 2.251 -2.837) 7.286 4.780 ( 5.244 -2.015 9.427) 10.974 4.880 ( -0.442 -1.796 -4.919) 5.255 5.072 ( 3.010 -7.310 -12.204) 14.541 5.182 ( -5.117 2.644 -5.082) 7.681 5.335 ( -7.290 0.247 -0.171) 7.296 5.564 ( 1.150 -2.566 -1.723) 3.298 5.608 ( 6.426 2.768 -1.154) 7.092 5.680 ( 2.780 1.721 -4.588) 5.634 5.774 ( 8.259 -0.685 -0.042) 8.288 5.866 ( 4.117 4.393 1.168) 6.133 5.920 ( 5.176 1.988 0.514) 5.569 5.978 ( -5.913 6.180 -2.352) 8.870 6.424 ( 7.104 2.702 11.119) 13.469 6.614 ( 3.441 -1.354 12.845) 13.366 6.669 ( 2.110 -1.453 -16.400) 16.599 6.762 ( 1.335 2.596 -9.033) 9.493 6.959 ( -5.241 -0.438 -10.385) 11.641 7.698 ( -15.792 -3.282 0.225) 16.131 8.400 ( 12.706 -0.526 0.857) 12.746 8.579 ( 0.543 -0.230 7.938) 7.960 8.774 ( -5.447 -0.608 7.208) 9.055 9.022 ( 1.979 1.549 -9.771) 10.089 9.117 ( 0.844 0.442 12.805) 12.841 9.252 ( -0.357 -0.957 -5.179) 5.278 9.497 ( 2.627 0.262 -0.419) 2.673 10.260 ( -3.079 -0.170 -1.410) 3.391 10.587 ( 7.741 -1.766 -0.254) 7.943 10.782 ( -4.336 -1.561 -10.530) 11.494 10.999 ( -4.916 8.590 -0.656) 9.919 11.047 ( 7.548 -3.094 -1.426) 8.282 11.290 ( 4.678 9.449 1.180) 10.610 11.651 ( 1.613 -6.864 0.805) 7.097 11.705 ( 3.627 -3.249 0.000) 4.870 11.971 ( -3.337 6.100 8.222) 10.768 12.231 ( -0.571 -0.179 -0.983) 1.151 12.621 ( -10.135 -2.344 -1.379) 10.493 13.065 ( 3.296 -2.616 -4.331) 6.039 15.249 ( 11.224 1.914 13.198) 17.430 15.429 ( 4.329 5.031 7.994) 10.390 15.610 ( 3.263 3.601 -18.197) 18.834 16.027 ( 6.880 2.854 -17.864) 19.354 16.417 ( -7.112 -0.127 6.554) 9.672 16.517 ( -7.564 1.886 5.506) 9.544 16.901 ( 1.944 -8.608 3.844) 9.626 17.070 ( -3.332 -10.868 -4.085) 12.079 17.568 ( -10.539 5.484 20.559) 23.744 18.616 ( 6.033 1.661 -12.554) 14.027 18.907 ( -2.001 -0.441 2.423) 3.173 19.016 ( -0.897 -0.590 -0.890) 1.395 ======================= Grid point 73 (28/44) ======================= q-point: ( 0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.545 ( 0.000 -2.550 12.589) 12.844 2.550 ( 0.000 -2.310 11.616) 11.844 2.887 ( 0.000 -2.538 8.902) 9.256 2.895 ( -0.000 2.895 5.656) 6.354 2.974 ( -0.000 5.330 -2.914) 6.075 3.008 ( -0.000 2.993 1.380) 3.296 3.242 ( -0.000 2.644 -0.100) 2.645 3.245 ( 0.000 -7.311 -5.220) 8.983 3.456 ( 0.000 0.003 3.253) 3.253 3.458 ( 0.000 -2.806 -2.413) 3.701 3.657 ( 0.000 -3.955 -4.297) 5.840 3.664 ( -0.000 0.579 -0.248) 0.629 4.086 ( 0.000 -10.648 -2.810) 11.012 4.230 ( -0.000 5.761 4.770) 7.480 4.389 ( -0.000 9.893 -4.402) 10.828 4.451 ( 0.000 -2.473 0.238) 2.484 4.555 ( 0.000 -2.464 -2.545) 3.542 4.598 ( -0.000 16.132 12.348) 20.316 4.878 ( -0.000 1.108 2.038) 2.320 5.148 ( 0.000 -1.965 1.613) 2.542 5.359 ( 0.000 -3.577 -5.931) 6.926 5.418 ( -0.000 6.019 4.331) 7.415 5.537 ( -0.000 1.799 -2.202) 2.843 5.571 ( -0.000 4.948 -1.730) 5.242 5.627 ( -0.000 0.218 -3.420) 3.427 5.705 ( -0.000 6.078 1.822) 6.345 5.789 ( 0.000 -3.035 4.524) 5.448 5.916 ( 0.000 -0.894 0.264) 0.932 5.925 ( 0.000 -6.614 -12.071) 13.764 5.974 ( 0.000 -3.238 -3.196) 4.549 6.074 ( 0.000 -1.015 -1.163) 1.544 6.236 ( -0.000 4.346 -0.495) 4.374 6.993 ( 0.000 -3.216 -1.781) 3.676 7.307 ( -0.000 4.635 -0.620) 4.676 7.926 ( 0.000 -7.438 9.303) 11.911 8.434 ( 0.000 -8.579 -1.871) 8.781 8.659 ( 0.000 -8.369 -1.517) 8.506 8.779 ( -0.000 4.185 0.273) 4.194 8.907 ( -0.000 -0.004 -1.347) 1.347 9.067 ( 0.000 -2.463 0.910) 2.626 9.368 ( -0.000 3.632 1.073) 3.787 9.455 ( 0.000 -0.264 0.198) 0.329 10.182 ( 0.000 -0.360 1.425) 1.470 10.398 ( -0.000 8.445 2.510) 8.810 10.664 ( -0.000 1.241 -3.864) 4.058 10.748 ( -0.000 8.023 -2.432) 8.383 11.225 ( -0.000 0.493 -4.110) 4.139 11.375 ( 0.000 -6.417 -1.339) 6.555 11.438 ( 0.000 -4.444 3.100) 5.419 11.689 ( -0.000 1.079 -3.529) 3.690 12.031 ( 0.000 -3.621 -0.927) 3.738 12.455 ( -0.000 4.802 -2.544) 5.435 12.545 ( -0.000 3.636 6.621) 7.554 13.129 ( -0.000 0.790 0.225) 0.822 14.634 ( 0.000 -1.470 -1.252) 1.931 14.934 ( -0.000 5.892 -1.967) 6.212 15.900 ( -0.000 7.936 -14.325) 16.376 15.991 ( -0.000 11.549 -16.768) 20.360 16.559 ( 0.000 -5.521 10.369) 11.748 16.734 ( 0.000 -13.746 20.624) 24.785 16.891 ( 0.000 -3.064 7.103) 7.736 17.278 ( 0.000 -15.963 1.124) 16.003 17.951 ( -0.000 1.334 -10.663) 10.747 18.414 ( -0.000 11.402 0.825) 11.431 18.971 ( 0.000 -1.768 0.482) 1.833 19.038 ( -0.000 0.607 0.855) 1.049 ======================= Grid point 74 (29/44) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.503 ( -12.156 -6.340 6.585) 15.210 2.657 ( 3.307 -3.486 2.695) 5.509 2.679 ( -19.848 -1.181 2.348) 20.022 2.945 ( -1.327 -9.479 -1.785) 9.737 3.044 ( 0.418 -1.320 11.803) 11.883 3.189 ( 2.011 5.379 0.548) 5.769 3.263 ( 13.719 4.579 0.527) 14.473 3.357 ( 6.179 3.051 6.389) 9.397 3.428 ( 2.278 -2.865 2.562) 4.468 3.520 ( -5.164 -6.343 -1.841) 8.384 3.586 ( 9.391 -2.444 3.195) 10.217 3.721 ( 4.247 2.448 -0.063) 4.903 3.984 ( 0.466 -4.145 -3.578) 5.496 4.233 ( -7.520 4.030 -2.810) 8.982 4.343 ( -8.214 -1.352 1.482) 8.455 4.452 ( -0.898 1.099 -1.631) 2.162 4.515 ( 0.168 3.351 -1.399) 3.635 4.839 ( -2.014 6.320 3.745) 7.617 4.890 ( -1.669 1.734 2.767) 3.667 5.074 ( -4.218 -0.769 2.523) 4.975 5.221 ( -0.926 -2.974 -9.739) 10.225 5.481 ( -1.011 1.681 -4.131) 4.573 5.521 ( 3.419 0.514 -2.293) 4.148 5.585 ( -0.569 3.602 -1.339) 3.884 5.643 ( 1.707 6.048 -1.052) 6.372 5.651 ( -1.610 -4.110 -8.531) 9.605 5.783 ( 0.722 4.366 0.081) 4.426 5.827 ( -3.967 -2.335 -2.348) 5.168 5.950 ( 4.132 -0.487 6.811) 7.981 6.079 ( 6.782 0.829 -0.124) 6.834 6.104 ( 10.395 -0.499 3.933) 11.125 6.342 ( 3.859 2.266 7.487) 8.722 6.911 ( -0.814 -1.217 -7.342) 7.486 7.266 ( -2.926 3.144 -7.766) 8.874 7.985 ( 4.053 -8.203 6.421) 11.178 8.343 ( -3.566 -7.967 -0.107) 8.730 8.555 ( -4.388 -3.648 2.059) 6.066 8.830 ( -1.091 2.878 4.396) 5.367 8.955 ( 0.144 0.547 7.961) 7.981 9.040 ( 1.391 -1.753 -4.232) 4.787 9.360 ( -0.765 1.644 -5.153) 5.463 9.456 ( 0.102 -0.275 0.259) 0.391 10.221 ( 3.360 -1.342 2.318) 4.297 10.496 ( -1.238 2.132 0.131) 2.469 10.604 ( -1.650 7.305 1.254) 7.593 10.881 ( 7.900 9.961 -2.546) 12.966 11.151 ( -1.326 0.172 -6.479) 6.615 11.257 ( -2.194 -5.298 -5.309) 7.814 11.466 ( 2.566 -6.413 5.286) 8.698 11.717 ( 0.668 1.205 3.158) 3.445 11.984 ( -1.201 -0.375 -1.102) 1.672 12.374 ( -5.856 2.927 -3.723) 7.531 12.726 ( 8.699 0.976 3.380) 9.383 13.089 ( -4.893 0.605 -1.717) 5.221 14.695 ( 3.900 0.036 7.670) 8.605 15.024 ( 3.582 5.557 4.527) 8.013 15.777 ( -1.409 9.411 -16.488) 19.037 15.917 ( 5.733 11.896 -18.863) 23.026 16.620 ( -4.612 -4.834 11.039) 12.903 16.738 ( -7.554 -9.157 10.019) 15.534 17.000 ( 6.666 -16.526 9.900) 20.385 17.155 ( -2.109 -8.645 1.100) 8.967 17.849 ( -5.938 6.087 -2.963) 9.005 18.474 ( 2.877 6.715 -7.519) 10.484 18.966 ( -0.967 -1.097 1.786) 2.308 19.045 ( 0.011 0.045 -0.285) 0.289 ======================= Grid point 75 (30/44) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.311 ( -20.852 -4.051 8.818) 22.999 2.406 ( -22.231 -0.775 9.413) 24.154 2.704 ( 11.332 -9.754 -8.150) 17.028 2.761 ( 2.340 -12.123 -7.400) 14.394 3.130 ( 0.876 -6.111 6.253) 8.787 3.309 ( -8.096 -4.332 -0.330) 9.188 3.361 ( 2.693 6.549 8.759) 11.263 3.477 ( 1.851 1.905 3.316) 4.249 3.492 ( 6.316 2.152 4.201) 7.885 3.646 ( 11.547 4.693 3.147) 12.856 3.706 ( 7.225 -2.716 -2.166) 8.016 3.745 ( -6.199 -0.020 -0.729) 6.242 3.958 ( 1.956 1.658 -0.643) 2.644 4.059 ( -6.637 -2.656 -2.803) 7.679 4.191 ( -18.369 3.923 6.062) 19.738 4.412 ( 0.486 -1.441 0.439) 1.583 4.584 ( 3.945 3.508 -1.298) 5.436 4.753 ( -3.501 -7.789 -0.032) 8.540 4.893 ( -0.126 -7.807 -4.922) 9.230 5.006 ( 0.206 2.553 -14.140) 14.370 5.181 ( 7.058 1.441 3.000) 7.803 5.365 ( -3.470 1.815 -6.988) 8.011 5.550 ( 0.709 2.287 -2.324) 3.337 5.562 ( 2.046 0.179 -3.841) 4.355 5.666 ( 2.619 3.815 1.989) 5.037 5.691 ( -3.512 1.733 1.016) 4.046 5.754 ( 0.063 2.029 1.138) 2.327 5.800 ( 1.214 1.146 -0.728) 1.821 6.084 ( -0.303 5.637 3.139) 6.459 6.211 ( 7.672 1.404 7.357) 10.722 6.347 ( 14.216 -1.089 0.617) 14.271 6.535 ( 3.165 0.314 12.294) 12.698 6.779 ( -1.358 1.818 -10.998) 11.230 7.101 ( -4.232 1.142 -12.405) 13.157 8.066 ( 8.344 -7.172 2.617) 11.310 8.155 ( -12.519 -3.058 -1.725) 13.002 8.573 ( -0.806 -0.572 8.482) 8.539 8.885 ( -2.110 -0.701 4.169) 4.725 8.980 ( 1.281 1.395 -5.188) 5.523 9.102 ( 0.326 0.823 12.584) 12.615 9.265 ( -0.705 -0.432 -8.130) 8.172 9.453 ( 0.852 -0.115 -2.084) 2.255 10.314 ( 6.672 -2.308 2.897) 7.631 10.415 ( -6.334 1.974 -1.701) 6.849 10.752 ( 7.296 2.074 3.129) 8.205 10.972 ( -2.942 5.157 -9.290) 11.025 11.104 ( 5.743 4.281 -0.081) 7.164 11.153 ( -1.727 2.407 -2.834) 4.100 11.527 ( 3.789 -7.373 6.412) 10.480 11.715 ( -2.879 -0.428 -2.511) 3.844 12.019 ( 0.971 2.747 5.661) 6.367 12.274 ( -3.316 1.942 -4.500) 5.917 12.852 ( 4.246 -2.948 1.264) 5.321 12.968 ( -5.662 -0.352 -3.723) 6.785 14.934 ( 8.432 1.229 15.008) 17.258 15.238 ( 6.571 4.574 10.364) 13.097 15.616 ( -2.184 10.000 -18.222) 20.900 15.860 ( 5.327 10.279 -20.214) 23.294 16.595 ( -6.458 -8.284 10.586) 14.912 16.714 ( -4.847 -0.412 5.547) 7.378 16.950 ( -1.228 -14.293 1.712) 14.447 17.101 ( -0.205 -10.421 -0.426) 10.432 17.851 ( -7.930 8.274 11.044) 15.916 18.434 ( 5.244 2.251 -13.867) 14.995 18.965 ( -1.654 -0.543 2.214) 2.817 19.032 ( -0.149 -0.692 -1.188) 1.383 ======================= Grid point 76 (31/44) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( -22.271 0.621 13.216) 25.905 2.237 ( -21.667 1.235 13.621) 25.623 2.565 ( 7.963 -12.739 -11.498) 18.918 2.725 ( 12.700 -12.648 -9.337) 20.210 3.138 ( -3.384 -4.682 4.926) 7.592 3.177 ( -1.820 -3.718 -1.516) 4.409 3.433 ( -16.551 1.172 5.666) 17.533 3.539 ( -1.903 5.185 2.758) 6.173 3.597 ( -1.341 2.740 4.000) 5.031 3.648 ( 2.874 -0.009 0.644) 2.945 3.737 ( 0.250 -0.185 3.043) 3.059 3.829 ( 7.895 2.392 -4.476) 9.386 3.969 ( -2.313 2.420 -2.635) 4.260 4.036 ( 4.384 0.889 -1.912) 4.865 4.087 ( -7.370 4.482 5.317) 10.133 4.426 ( 3.675 -4.534 1.040) 5.928 4.556 ( -1.640 -5.345 -3.940) 6.840 4.692 ( 4.843 -12.590 -6.222) 14.855 4.816 ( 4.633 -2.921 8.046) 9.733 4.853 ( -3.150 3.211 -11.329) 12.189 5.248 ( -5.846 5.652 -3.198) 8.738 5.359 ( 6.501 -0.397 0.375) 6.524 5.496 ( -3.155 0.895 -1.150) 3.475 5.605 ( 6.543 0.293 -0.873) 6.607 5.655 ( -2.524 -3.779 1.809) 4.891 5.673 ( -2.153 -0.047 -1.285) 2.507 5.865 ( 4.861 4.957 1.719) 7.152 5.871 ( 4.176 4.114 -0.298) 5.870 6.138 ( -5.526 8.695 4.358) 11.186 6.383 ( 9.647 -0.299 -8.937) 13.154 6.520 ( 4.016 1.328 9.957) 10.818 6.618 ( 0.116 2.222 -9.267) 9.531 6.763 ( 2.196 -1.118 12.322) 12.566 6.877 ( -4.330 0.066 -13.699) 14.367 7.929 ( -15.260 2.925 0.087) 15.538 8.182 ( 13.089 -6.682 0.218) 14.698 8.689 ( -0.115 0.620 10.040) 10.059 8.827 ( 1.247 -1.157 -7.495) 7.686 8.998 ( -4.356 2.361 4.999) 7.039 9.151 ( 1.825 -2.225 -7.176) 7.732 9.275 ( -0.094 0.840 11.991) 12.021 9.416 ( 1.707 -0.007 -7.429) 7.623 10.320 ( -5.659 3.003 -1.065) 6.495 10.443 ( 8.768 -3.468 1.150) 9.499 10.778 ( -8.647 1.590 -6.350) 10.845 10.886 ( 6.820 -6.565 0.837) 9.503 11.157 ( -3.442 10.796 1.146) 11.389 11.277 ( 7.837 6.409 -0.524) 10.137 11.597 ( 0.236 -2.884 0.996) 3.060 11.628 ( 2.510 -2.248 -0.787) 3.460 12.134 ( -1.388 3.465 5.686) 6.801 12.212 ( 0.821 0.135 -2.474) 2.610 12.758 ( -11.323 -0.328 -0.499) 11.339 12.921 ( 5.270 -6.968 -1.941) 8.950 15.289 ( 7.984 2.128 13.949) 16.212 15.403 ( 1.888 4.774 -13.596) 14.533 15.555 ( 1.776 7.621 9.727) 12.483 15.756 ( 6.164 4.748 -15.378) 17.234 16.588 ( -6.391 -0.659 4.939) 8.104 16.665 ( -4.458 -1.752 -0.064) 4.790 16.852 ( -1.822 -7.541 3.940) 8.701 16.953 ( -0.724 -9.871 -5.003) 11.090 17.995 ( -7.678 6.018 18.631) 21.030 18.347 ( 7.569 -0.657 -15.758) 17.494 18.963 ( -1.772 -0.543 2.385) 3.020 19.002 ( -0.279 -1.233 -1.634) 2.066 ======================= Grid point 81 (32/44) ======================= q-point: (-0.43 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.443 ( 0.000 -12.157 -8.278) 14.708 2.602 ( 0.000 -13.445 0.249) 13.447 2.823 ( 0.000 -8.852 -2.181) 9.117 3.054 ( -0.000 8.698 -0.489) 8.711 3.056 ( 0.000 -0.260 6.847) 6.852 3.222 ( 0.000 -7.150 5.385) 8.951 3.241 ( 0.000 -0.824 9.965) 9.999 3.377 ( -0.000 15.188 8.534) 17.421 3.484 ( 0.000 -9.682 -1.756) 9.840 3.512 ( 0.000 -3.773 2.668) 4.621 3.575 ( 0.000 1.392 10.014) 10.111 3.678 ( -0.000 2.560 -0.156) 2.565 3.933 ( -0.000 0.811 -1.898) 2.064 4.269 ( 0.000 -3.751 -6.066) 7.132 4.359 ( 0.000 -1.339 -3.716) 3.950 4.425 ( -0.000 4.679 -2.294) 5.211 4.591 ( -0.000 4.268 4.592) 6.269 4.847 ( 0.000 -11.807 -7.909) 14.211 4.900 ( 0.000 -2.176 0.835) 2.331 5.022 ( -0.000 4.638 -9.335) 10.424 5.204 ( -0.000 1.182 -1.816) 2.167 5.441 ( -0.000 3.232 -6.029) 6.840 5.471 ( 0.000 -1.370 -1.609) 2.113 5.541 ( -0.000 -0.859 -5.390) 5.458 5.639 ( -0.000 7.272 1.501) 7.425 5.695 ( -0.000 5.968 1.878) 6.256 5.747 ( -0.000 -0.086 -4.421) 4.422 5.842 ( -0.000 4.258 0.300) 4.268 5.920 ( 0.000 -5.053 -1.399) 5.243 6.074 ( -0.000 3.781 11.116) 11.741 6.172 ( 0.000 0.992 11.482) 11.525 6.482 ( 0.000 1.267 14.494) 14.549 6.802 ( -0.000 1.163 -11.024) 11.085 7.172 ( -0.000 2.615 -14.278) 14.515 7.941 ( 0.000 -12.062 5.336) 13.189 8.332 ( 0.000 -2.489 0.454) 2.530 8.618 ( 0.000 -1.044 6.557) 6.639 8.926 ( 0.000 0.946 6.948) 7.012 8.941 ( -0.000 -1.195 -7.880) 7.970 9.098 ( 0.000 1.126 12.927) 12.976 9.279 ( -0.000 0.472 -9.378) 9.390 9.439 ( -0.000 -0.070 -2.720) 2.721 10.217 ( 0.000 -1.667 2.708) 3.180 10.532 ( -0.000 1.381 1.615) 2.125 10.704 ( -0.000 4.510 0.460) 4.534 10.836 ( -0.000 7.433 -2.815) 7.948 11.093 ( -0.000 0.955 -5.279) 5.365 11.175 ( -0.000 -0.388 -5.243) 5.258 11.471 ( 0.000 -4.839 6.263) 7.915 11.802 ( 0.000 1.037 7.487) 7.559 11.962 ( -0.000 0.572 -2.720) 2.780 12.374 ( -0.000 4.731 -9.051) 10.213 12.698 ( 0.000 -4.697 5.431) 7.180 13.100 ( -0.000 0.692 -3.237) 3.310 14.805 ( 0.000 0.990 14.161) 14.196 15.130 ( -0.000 4.286 10.135) 11.004 15.707 ( -0.000 13.160 -14.924) 19.897 15.719 ( -0.000 12.562 -20.906) 24.390 16.774 ( 0.000 -0.465 10.925) 10.935 16.823 ( 0.000 -15.655 6.243) 16.854 16.827 ( 0.000 -18.091 2.029) 18.204 17.134 ( 0.000 -4.755 2.113) 5.203 17.977 ( -0.000 9.002 5.513) 10.555 18.354 ( -0.000 2.298 -14.296) 14.480 18.991 ( 0.000 -0.649 2.117) 2.215 19.031 ( 0.000 -0.678 -1.453) 1.603 ======================= Grid point 82 (33/44) ======================= q-point: (-0.29 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.256 ( 8.038 -16.161 -11.903) 21.621 2.414 ( 4.865 -19.602 -9.280) 22.227 2.702 ( -13.712 -2.647 4.906) 14.802 2.847 ( -17.380 2.967 5.608) 18.502 3.193 ( -4.022 -5.272 7.237) 9.816 3.306 ( -2.069 -3.169 -4.167) 5.629 3.367 ( 10.177 -1.610 2.145) 10.524 3.446 ( 6.232 -1.783 5.991) 8.827 3.535 ( 4.338 -1.057 0.723) 4.523 3.607 ( -0.637 9.252 3.900) 10.061 3.688 ( 1.652 6.030 5.925) 8.613 3.755 ( 3.442 0.241 2.409) 4.208 3.941 ( 0.011 2.497 -0.466) 2.540 4.073 ( 4.543 -13.010 -13.752) 19.469 4.214 ( -6.160 -3.387 -6.240) 9.400 4.464 ( -0.986 2.750 0.905) 3.058 4.633 ( -1.348 -6.732 -2.536) 7.319 4.681 ( -2.076 2.079 6.242) 6.899 4.854 ( -7.615 -2.775 1.845) 8.312 4.964 ( -2.809 6.288 -8.460) 10.909 5.147 ( 1.095 -1.847 0.717) 2.264 5.383 ( -3.642 3.790 -2.166) 5.685 5.472 ( 1.429 -1.101 0.295) 1.828 5.544 ( 4.203 2.574 -0.853) 5.002 5.682 ( 0.206 -1.360 -1.749) 2.225 5.708 ( -0.222 3.474 -0.627) 3.537 5.798 ( 0.657 8.451 0.494) 8.491 5.832 ( -1.978 0.491 -1.205) 2.367 5.996 ( 13.217 -1.035 -1.447) 13.336 6.247 ( -1.977 6.720 10.873) 12.934 6.379 ( 3.533 0.619 14.646) 15.079 6.655 ( -1.305 1.660 -3.522) 4.106 6.696 ( 1.907 0.733 6.566) 6.876 6.980 ( -2.184 1.709 -16.389) 16.622 7.916 ( 4.454 -12.742 2.504) 13.728 8.287 ( -6.840 3.799 -0.982) 7.886 8.712 ( -1.357 0.712 10.625) 10.735 8.818 ( -0.390 -0.761 -9.789) 9.827 9.011 ( 1.994 -2.287 3.686) 4.774 9.151 ( -1.084 1.154 -6.006) 6.211 9.286 ( -0.334 1.350 12.182) 12.262 9.383 ( 0.594 0.369 -7.471) 7.504 10.256 ( 3.010 -2.476 2.718) 4.751 10.523 ( -5.618 3.813 -1.070) 6.874 10.702 ( 1.359 -3.830 3.321) 5.249 10.959 ( 6.993 9.471 -5.143) 12.847 11.018 ( -1.294 -2.793 -0.208) 3.085 11.175 ( 2.137 6.983 -1.901) 7.546 11.530 ( 1.102 -3.080 6.966) 7.696 11.781 ( -8.570 0.821 -1.464) 8.733 12.031 ( 7.025 0.850 2.952) 7.667 12.275 ( -3.148 3.240 -7.022) 8.349 12.740 ( 5.025 -8.067 2.568) 9.845 13.028 ( -5.255 0.896 -2.646) 5.952 15.053 ( 4.780 1.628 18.008) 18.703 15.329 ( 3.401 2.473 10.427) 11.243 15.550 ( -2.238 13.223 -16.452) 21.226 15.681 ( 1.575 14.163 -13.743) 19.797 16.654 ( -2.282 -13.729 2.245) 14.097 16.758 ( 0.558 -9.084 -2.222) 9.368 16.898 ( -0.325 -4.304 8.876) 9.870 17.081 ( -5.195 -5.633 0.882) 7.713 18.115 ( 1.606 3.914 -1.228) 4.406 18.201 ( -0.560 3.172 -5.172) 6.093 19.001 ( 0.239 -1.411 -2.214) 2.636 19.003 ( -0.762 -0.729 1.637) 1.948 ======================= Grid point 89 (34/44) ======================= q-point: (-0.29 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( 0.000 -20.490 -13.861) 24.738 2.041 ( 0.000 -23.808 -13.900) 27.569 2.817 ( 0.000 -3.926 0.511) 3.959 3.099 ( 0.000 -1.159 2.737) 2.972 3.112 ( 0.000 -3.596 -4.837) 6.027 3.260 ( 0.000 -5.315 -4.453) 6.934 3.383 ( 0.000 -6.512 2.092) 6.840 3.454 ( 0.000 0.173 12.486) 12.487 3.481 ( 0.000 -2.836 -1.770) 3.343 3.565 ( 0.000 -16.334 -14.085) 21.568 3.736 ( 0.000 -2.679 3.069) 4.074 3.738 ( -0.000 4.775 -3.073) 5.679 3.798 ( -0.000 9.003 4.784) 10.196 4.031 ( -0.000 8.111 4.953) 9.504 4.280 ( -0.000 7.555 -4.580) 8.835 4.444 ( 0.000 -2.524 1.006) 2.717 4.565 ( 0.000 -3.456 -1.995) 3.991 4.797 ( 0.000 -2.031 8.714) 8.947 4.918 ( -0.000 5.581 -11.679) 12.943 4.999 ( -0.000 3.742 8.474) 9.264 5.142 ( 0.000 -3.124 2.405) 3.942 5.375 ( 0.000 -8.351 -0.586) 8.372 5.517 ( -0.000 7.593 0.221) 7.596 5.563 ( -0.000 5.586 5.810) 8.060 5.612 ( 0.000 -3.331 -1.119) 3.514 5.781 ( -0.000 8.440 -0.443) 8.451 5.817 ( -0.000 1.496 -2.246) 2.699 5.849 ( -0.000 2.907 1.993) 3.525 5.908 ( -0.000 1.468 0.663) 1.611 6.469 ( -0.000 5.537 11.778) 13.015 6.494 ( -0.000 1.562 1.363) 2.073 6.613 ( -0.000 3.860 3.086) 4.942 6.806 ( -0.000 2.260 -16.480) 16.634 6.830 ( 0.000 -3.491 13.377) 13.825 7.788 ( 0.000 -15.482 1.539) 15.558 8.381 ( -0.000 8.858 -1.189) 8.937 8.695 ( -0.000 -0.202 -9.769) 9.771 8.871 ( 0.000 1.687 11.324) 11.449 8.900 ( 0.000 -4.937 -8.493) 9.824 9.190 ( 0.000 0.912 5.173) 5.253 9.264 ( -0.000 0.981 -11.793) 11.833 9.434 ( -0.000 2.176 7.797) 8.095 10.247 ( 0.000 -2.420 2.391) 3.402 10.575 ( 0.000 -0.533 2.650) 2.703 10.770 ( 0.000 0.098 3.801) 3.803 10.849 ( -0.000 3.551 -2.263) 4.211 11.067 ( -0.000 1.511 1.580) 2.186 11.184 ( -0.000 8.314 -1.881) 8.524 11.599 ( 0.000 -0.902 7.375) 7.430 11.880 ( -0.000 0.534 -5.260) 5.287 11.930 ( -0.000 1.669 -2.150) 2.722 12.246 ( -0.000 0.563 -3.232) 3.281 12.658 ( 0.000 -10.235 2.679) 10.580 13.058 ( -0.000 1.852 -0.313) 1.878 15.247 ( 0.000 2.443 13.608) 13.826 15.404 ( -0.000 3.633 -0.032) 3.634 15.466 ( -0.000 13.929 -12.683) 18.838 15.772 ( -0.000 14.087 7.338) 15.884 16.534 ( 0.000 -12.593 -3.415) 13.048 16.615 ( 0.000 -9.441 -4.269) 10.361 16.994 ( 0.000 -0.404 3.560) 3.583 17.109 ( 0.000 -7.822 5.754) 9.710 17.829 ( -0.000 -4.736 -23.061) 23.543 18.409 ( -0.000 7.858 12.907) 15.111 18.952 ( 0.000 -1.885 -2.775) 3.354 19.016 ( 0.000 -1.006 0.930) 1.370 ======================= Grid point 114 (35/44) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.304 ( 0.000 -0.000 27.143) 27.143 2.304 ( 0.000 -0.000 27.143) 27.143 2.845 ( -0.000 0.000 -6.902) 6.902 2.854 ( -0.000 0.000 -6.097) 6.097 3.051 ( 0.000 -0.000 2.141) 2.141 3.051 ( 0.000 -0.000 2.141) 2.141 3.190 ( -0.000 0.000 -2.127) 2.127 3.190 ( -0.000 0.000 -2.127) 2.127 3.481 ( -0.000 0.000 -1.373) 1.373 3.481 ( -0.000 0.000 -1.373) 1.373 3.719 ( 0.000 -0.000 20.978) 20.978 3.807 ( -0.000 0.000 -14.156) 14.156 3.867 ( 0.000 -0.000 19.618) 19.618 4.180 ( -0.000 0.000 -6.511) 6.511 4.180 ( -0.000 0.000 -6.511) 6.511 4.475 ( 0.000 -0.000 6.651) 6.651 4.573 ( -0.000 0.000 -3.504) 3.504 4.573 ( -0.000 0.000 -3.504) 3.504 4.836 ( -0.000 0.000 -3.293) 3.293 5.201 ( 0.000 -0.000 4.455) 4.455 5.201 ( -0.000 -0.000 4.455) 4.455 5.471 ( 0.000 0.000 -2.197) 2.197 5.471 ( -0.000 -0.000 -2.197) 2.197 5.582 ( 0.000 0.000 -0.648) 0.648 5.582 ( -0.000 0.000 -0.648) 0.648 5.682 ( -0.000 0.000 -4.925) 4.925 5.915 ( 0.000 -0.000 4.663) 4.663 5.926 ( 0.000 0.000 -3.549) 3.549 5.926 ( -0.000 0.000 -3.549) 3.549 6.124 ( 0.000 -0.000 4.471) 4.471 6.170 ( -0.000 0.000 -11.718) 11.718 6.170 ( -0.000 0.000 -11.718) 11.718 7.125 ( 0.000 -0.000 4.184) 4.184 7.125 ( 0.000 -0.000 4.184) 4.184 7.925 ( 0.000 -0.000 14.172) 14.172 8.662 ( -0.000 0.000 -4.029) 4.029 8.662 ( -0.000 0.000 -4.029) 4.029 8.907 ( 0.000 -0.000 0.794) 0.794 8.995 ( -0.000 0.000 -11.736) 11.736 9.161 ( 0.000 -0.000 5.335) 5.335 9.161 ( 0.000 -0.000 5.335) 5.335 9.461 ( -0.000 0.000 -0.483) 0.483 10.163 ( 0.000 -0.000 1.259) 1.259 10.163 ( 0.000 -0.000 1.259) 1.259 10.702 ( -0.000 0.000 -5.943) 5.943 10.702 ( -0.000 0.000 -5.943) 5.943 11.245 ( 0.000 -0.000 0.447) 0.447 11.454 ( 0.000 -0.000 1.207) 1.207 11.454 ( 0.000 -0.000 1.207) 1.207 11.795 ( -0.000 0.000 -11.514) 11.514 12.246 ( 0.000 0.000 2.076) 2.076 12.246 ( -0.000 -0.000 2.076) 2.076 12.353 ( 0.000 -0.000 5.698) 5.698 13.117 ( 0.000 -0.000 1.539) 1.539 14.805 ( -0.000 0.000 -9.292) 9.292 14.805 ( -0.000 0.000 -9.292) 9.292 15.931 ( -0.000 0.000 -11.371) 11.371 15.931 ( -0.000 0.000 -11.371) 11.371 16.688 ( -0.000 0.000 -0.147) 0.147 16.712 ( 0.000 -0.000 18.158) 18.158 16.712 ( 0.000 -0.000 18.158) 18.158 17.845 ( 0.000 -0.000 6.140) 6.140 17.845 ( 0.000 -0.000 6.140) 6.140 18.144 ( -0.000 0.000 -16.083) 16.083 19.003 ( 0.000 -0.000 2.134) 2.134 19.012 ( 0.000 -0.000 0.096) 0.096 ======================= Grid point 115 (36/44) ======================= q-point: ( 0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.566 ( -2.395 -1.383 18.057) 18.268 2.609 ( -3.179 -1.835 14.298) 14.761 2.736 ( -7.328 -4.231 0.414) 8.471 2.795 ( 0.047 0.027 3.566) 3.567 3.025 ( -3.593 -2.075 7.491) 8.563 3.082 ( 5.124 2.958 0.750) 5.964 3.248 ( 3.738 2.158 2.129) 4.813 3.258 ( 4.386 2.532 -2.955) 5.863 3.513 ( 4.592 2.651 2.808) 6.000 3.515 ( 3.329 1.922 0.506) 3.877 3.686 ( 0.053 0.031 -5.222) 5.222 3.757 ( -9.360 -5.404 4.850) 11.846 4.053 ( -0.828 -0.478 -8.070) 8.126 4.206 ( 8.485 4.899 13.739) 16.875 4.309 ( 10.657 6.153 5.493) 13.476 4.378 ( -7.182 -4.147 -0.404) 8.303 4.439 ( -4.708 -2.718 -7.298) 9.101 4.618 ( 0.708 0.409 -4.891) 4.959 4.834 ( 0.440 0.254 1.901) 1.968 5.090 ( -11.139 -6.431 4.473) 13.618 5.349 ( 6.016 3.473 3.172) 7.637 5.420 ( -0.378 -0.218 -2.293) 2.334 5.454 ( -1.607 -0.928 -4.174) 4.568 5.571 ( 1.132 0.654 -0.387) 1.364 5.605 ( 2.046 1.181 -6.557) 6.970 5.621 ( 2.191 1.265 0.278) 2.546 5.835 ( -2.418 -1.396 2.049) 3.464 5.941 ( -2.001 -1.155 -0.122) 2.314 5.984 ( -2.678 -1.546 -10.523) 10.968 6.089 ( 10.428 6.020 2.471) 12.292 6.092 ( 4.176 2.411 -3.202) 5.789 6.156 ( -0.069 -0.040 -2.524) 2.525 7.076 ( -2.870 -1.657 -2.808) 4.344 7.197 ( 1.836 1.060 -0.769) 2.256 8.062 ( -2.484 -1.434 12.324) 12.654 8.593 ( -1.741 -1.005 -1.641) 2.596 8.668 ( 1.206 0.696 0.290) 1.422 8.800 ( -9.179 -5.299 -2.479) 10.885 8.908 ( 0.076 0.044 -2.002) 2.004 9.143 ( -1.860 -1.074 1.161) 2.442 9.279 ( 3.099 1.789 1.769) 3.992 9.459 ( -0.301 -0.174 0.533) 0.636 10.214 ( 2.482 1.433 2.844) 4.038 10.237 ( 5.318 3.070 2.215) 6.528 10.566 ( -4.084 -2.358 -4.780) 6.715 10.714 ( 5.940 3.430 -5.670) 8.899 11.220 ( -0.681 -0.393 -3.340) 3.431 11.456 ( -2.438 -1.407 0.282) 2.829 11.513 ( 2.270 1.311 4.996) 5.642 11.659 ( 1.058 0.611 -9.001) 9.084 12.118 ( -6.315 -3.646 -2.552) 7.726 12.313 ( 0.241 0.139 0.199) 0.342 12.532 ( 8.087 4.669 7.190) 11.785 13.107 ( -2.501 -1.444 0.207) 2.895 14.687 ( -0.545 -0.314 -2.136) 2.227 14.817 ( 5.158 2.978 -2.678) 6.530 15.796 ( 2.371 1.369 -15.005) 15.253 15.832 ( 6.404 3.697 -14.931) 16.661 16.670 ( -3.252 -1.878 4.974) 6.233 16.818 ( -9.492 -5.480 16.159) 19.526 17.003 ( 2.664 1.538 20.043) 20.278 17.610 ( -13.965 -8.063 2.166) 16.270 17.920 ( -1.990 -1.149 -16.610) 16.768 18.160 ( 12.505 7.220 1.153) 14.486 19.000 ( -1.336 -0.772 0.257) 1.564 19.028 ( 0.316 0.182 1.200) 1.254 ======================= Grid point 116 (37/44) ======================= q-point: (-0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.424 ( -16.241 -9.377 1.783) 18.838 2.498 ( -16.725 -9.656 9.890) 21.698 2.844 ( 1.639 0.946 14.536) 14.658 2.889 ( 3.016 1.741 0.665) 3.545 3.161 ( -0.798 -0.461 8.082) 8.134 3.257 ( 3.101 1.791 0.692) 3.647 3.266 ( 12.959 7.482 -1.569) 15.045 3.356 ( 3.021 1.744 4.297) 5.535 3.588 ( -8.722 -5.036 1.079) 10.129 3.617 ( 3.186 1.839 2.254) 4.315 3.654 ( -1.794 -1.036 1.873) 2.793 3.690 ( 6.448 3.723 1.340) 7.565 3.959 ( -0.302 -0.174 -2.962) 2.982 4.237 ( -4.317 -2.493 -9.461) 10.694 4.268 ( -10.059 -5.807 1.671) 11.734 4.383 ( -9.863 -5.695 -3.455) 11.902 4.428 ( 7.462 4.308 -0.099) 8.618 4.651 ( 9.067 5.235 10.765) 15.016 4.862 ( -1.821 -1.052 3.733) 4.285 5.063 ( 2.867 1.656 4.440) 5.539 5.284 ( -4.055 -2.341 -10.419) 11.423 5.396 ( 0.475 0.275 -2.599) 2.656 5.512 ( 6.614 3.818 -0.014) 7.637 5.570 ( 0.218 0.126 -2.553) 2.565 5.594 ( 3.655 2.110 -4.116) 5.895 5.685 ( 3.338 1.927 -0.796) 3.936 5.716 ( -3.979 -2.297 -8.924) 10.037 5.850 ( -3.888 -2.245 -1.640) 4.780 5.995 ( 3.619 2.089 9.598) 10.468 6.068 ( -1.372 -0.792 -6.245) 6.443 6.264 ( 5.591 3.228 10.642) 12.447 6.336 ( 12.793 7.386 -1.190) 14.819 6.942 ( -2.701 -1.559 -9.689) 10.179 7.170 ( -0.148 -0.085 -6.506) 6.508 8.150 ( -1.189 -0.686 8.563) 8.672 8.499 ( -14.900 -8.603 -4.263) 17.726 8.562 ( -2.077 -1.199 3.079) 3.903 8.741 ( 0.876 0.506 5.462) 5.555 8.949 ( 0.446 0.258 7.392) 7.410 9.101 ( -0.420 -0.242 -5.011) 5.034 9.311 ( 1.312 0.757 -3.723) 4.019 9.463 ( -0.204 -0.118 0.944) 0.973 10.327 ( 4.629 2.672 3.932) 6.635 10.404 ( 4.873 2.813 1.564) 5.840 10.449 ( 0.125 0.072 -1.227) 1.235 10.790 ( 7.925 4.576 -4.550) 10.220 11.141 ( -1.808 -1.044 -5.153) 5.560 11.327 ( -4.933 -2.848 -6.686) 8.783 11.656 ( 3.227 1.863 8.576) 9.350 11.665 ( 2.988 1.725 0.609) 3.504 11.952 ( -5.294 -3.056 -5.130) 7.980 12.290 ( -0.807 -0.466 -2.553) 2.717 12.781 ( 8.690 5.017 5.104) 11.259 13.020 ( -5.723 -3.304 -1.198) 6.716 14.748 ( 3.844 2.219 7.045) 8.326 14.944 ( 7.301 4.215 3.533) 9.140 15.649 ( 3.056 1.764 -17.647) 17.997 15.798 ( 10.116 5.840 -17.692) 21.200 16.675 ( -4.557 -2.631 7.726) 9.347 16.760 ( -13.081 -7.553 11.929) 19.247 17.306 ( 1.067 0.616 22.914) 22.947 17.368 ( -11.935 -6.890 -0.107) 13.781 17.659 ( -4.764 -2.750 -15.114) 16.084 18.352 ( 10.038 5.795 -5.771) 12.948 18.975 ( -1.855 -1.071 1.008) 2.367 19.042 ( 0.134 0.077 0.279) 0.319 ======================= Grid point 117 (38/44) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.118 ( -19.328 -11.159 6.597) 23.272 2.279 ( -20.344 -11.746 13.659) 27.174 2.908 ( -1.277 -0.737 -2.503) 2.905 3.036 ( 3.176 1.833 7.495) 8.344 3.111 ( -1.042 -0.602 -1.362) 1.817 3.366 ( -7.438 -4.294 0.527) 8.605 3.418 ( 2.273 1.312 6.803) 7.292 3.492 ( 5.557 3.208 -1.956) 6.708 3.528 ( 10.744 6.203 -0.299) 12.410 3.610 ( -7.600 -4.388 -3.138) 9.320 3.661 ( -3.475 -2.006 -0.393) 4.032 3.721 ( 2.556 1.476 3.534) 4.605 3.889 ( -17.448 -10.074 3.963) 20.533 4.063 ( -1.068 -0.617 -8.889) 8.974 4.083 ( 4.543 2.623 8.216) 9.748 4.454 ( 5.320 3.072 6.626) 9.036 4.499 ( 1.237 0.714 -2.721) 3.074 4.844 ( -3.354 -1.937 2.895) 4.835 4.845 ( 3.877 2.238 -0.851) 4.557 5.087 ( -0.253 -0.146 -12.063) 12.067 5.210 ( 3.599 2.078 -0.286) 4.166 5.363 ( 3.224 1.861 -1.903) 4.181 5.499 ( -2.666 -1.539 -3.538) 4.690 5.570 ( 1.933 1.116 -6.071) 6.468 5.631 ( 1.053 0.608 1.892) 2.249 5.662 ( 5.000 2.887 -2.038) 6.123 5.712 ( 1.891 1.092 1.069) 2.431 5.817 ( 1.490 0.860 0.041) 1.721 5.969 ( -1.523 -0.879 -4.740) 5.056 6.238 ( 6.256 3.612 12.139) 14.126 6.515 ( 9.818 5.669 -7.305) 13.487 6.535 ( 4.464 2.578 16.055) 16.863 6.747 ( -1.841 -1.063 -13.805) 13.968 7.036 ( -2.012 -1.162 -11.262) 11.499 8.130 ( -16.513 -9.534 -4.319) 19.550 8.244 ( 2.978 1.719 4.364) 5.556 8.597 ( -1.015 -0.586 7.460) 7.552 8.836 ( -0.924 -0.534 8.993) 9.057 8.995 ( 0.109 0.063 -9.796) 9.797 9.095 ( 0.521 0.301 12.291) 12.306 9.257 ( 0.452 0.261 -6.718) 6.738 9.466 ( 0.680 0.393 -1.807) 1.971 10.329 ( -3.070 -1.773 -2.547) 4.365 10.479 ( 5.704 3.293 3.526) 7.471 10.658 ( 9.526 5.500 4.617) 11.929 10.859 ( 3.796 2.192 -7.680) 8.843 11.070 ( 1.084 0.626 -0.497) 1.347 11.156 ( -3.701 -2.137 -6.193) 7.524 11.702 ( -0.398 -0.230 -3.413) 3.444 11.824 ( 2.108 1.217 9.007) 9.331 11.833 ( -1.360 -0.785 0.534) 1.659 12.240 ( 0.166 0.096 -3.223) 3.229 12.860 ( -8.160 -4.711 -2.300) 9.699 12.972 ( 5.947 3.433 2.058) 7.168 15.006 ( 8.210 4.740 14.907) 17.666 15.182 ( 8.865 5.118 8.448) 13.272 15.481 ( 3.203 1.849 -19.200) 19.553 15.767 ( 9.870 5.698 -19.393) 22.494 16.649 ( -10.803 -6.237 9.117) 15.451 16.672 ( -6.551 -3.782 8.843) 11.637 17.144 ( -9.340 -5.392 -2.248) 11.016 17.368 ( -7.019 -4.053 -12.555) 14.944 17.595 ( -1.416 -0.818 23.800) 23.856 18.419 ( 8.241 4.758 -11.714) 15.092 18.956 ( -1.852 -1.069 2.011) 2.935 19.038 ( -0.424 -0.245 -0.457) 0.669 ======================= Grid point 122 (39/44) ======================= q-point: ( 0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.734 ( 0.000 0.635 3.396) 3.454 2.745 ( 0.000 -3.819 4.749) 6.094 2.810 ( 0.000 0.197 4.045) 4.050 2.865 ( -0.000 6.293 7.340) 9.669 3.046 ( 0.000 -3.545 1.467) 3.837 3.144 ( 0.000 -3.206 8.778) 9.345 3.254 ( 0.000 0.213 2.164) 2.174 3.296 ( 0.000 -0.430 10.319) 10.328 3.508 ( 0.000 -1.773 4.095) 4.462 3.526 ( 0.000 -0.366 5.960) 5.971 3.690 ( 0.000 -1.874 5.353) 5.672 3.736 ( 0.000 -12.044 -2.211) 12.246 4.110 ( -0.000 7.742 -8.309) 11.357 4.162 ( -0.000 7.849 2.602) 8.269 4.255 ( 0.000 -9.020 -6.241) 10.969 4.445 ( -0.000 1.386 -4.377) 4.592 4.502 ( -0.000 11.350 10.861) 15.710 4.532 ( -0.000 0.264 -4.154) 4.162 4.870 ( -0.000 2.679 2.338) 3.556 5.216 ( 0.000 -3.475 2.378) 4.211 5.336 ( 0.000 -4.464 -8.267) 9.395 5.367 ( -0.000 5.488 3.644) 6.588 5.462 ( -0.000 1.949 -8.179) 8.408 5.477 ( -0.000 3.403 -1.765) 3.834 5.547 ( -0.000 -0.396 -3.367) 3.390 5.631 ( -0.000 4.202 0.219) 4.208 5.818 ( 0.000 -3.922 -10.562) 11.267 5.890 ( -0.000 -0.100 -7.507) 7.508 5.982 ( 0.000 -3.204 11.034) 11.490 5.993 ( 0.000 -0.340 2.960) 2.979 6.114 ( 0.000 -3.376 -1.733) 3.795 6.179 ( -0.000 7.888 9.023) 11.985 6.992 ( 0.000 -4.337 -8.830) 9.838 7.161 ( -0.000 5.529 -8.594) 10.219 8.195 ( 0.000 -7.078 11.740) 13.708 8.570 ( 0.000 -6.535 3.085) 7.227 8.729 ( -0.000 4.972 4.617) 6.785 8.767 ( 0.000 -7.201 -4.583) 8.536 8.944 ( 0.000 0.230 7.507) 7.511 9.112 ( 0.000 -4.461 -3.668) 5.775 9.276 ( -0.000 4.749 -4.167) 6.318 9.468 ( 0.000 -0.573 0.332) 0.662 10.219 ( 0.000 -0.516 3.385) 3.424 10.301 ( -0.000 7.285 4.556) 8.593 10.584 ( -0.000 5.111 -4.592) 6.870 10.587 ( -0.000 1.275 -5.326) 5.477 11.169 ( -0.000 -0.534 -4.740) 4.769 11.428 ( 0.000 -5.419 -7.984) 9.649 11.538 ( 0.000 -1.505 6.081) 6.265 11.631 ( -0.000 4.807 4.159) 6.356 12.076 ( 0.000 -5.559 -5.033) 7.499 12.295 ( -0.000 5.957 -7.762) 9.784 12.617 ( 0.000 1.481 11.571) 11.665 13.112 ( -0.000 -0.057 -1.885) 1.886 14.691 ( 0.000 -2.043 5.409) 5.782 14.831 ( -0.000 6.509 3.545) 7.412 15.608 ( -0.000 3.873 -16.081) 16.540 15.630 ( -0.000 6.010 -17.288) 18.303 16.743 ( 0.000 -3.200 7.939) 8.559 17.089 ( 0.000 -4.713 14.402) 15.153 17.158 ( 0.000 -7.284 17.876) 19.303 17.590 ( 0.000 -18.754 -1.230) 18.795 17.742 ( -0.000 4.391 -14.516) 15.166 18.159 ( -0.000 15.003 -4.362) 15.624 19.006 ( 0.000 -1.071 0.556) 1.207 19.038 ( -0.000 0.322 0.337) 0.466 ======================= Grid point 123 (40/44) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.654 ( -15.255 1.623 2.379) 15.524 2.732 ( -2.185 -6.745 4.112) 8.196 2.810 ( -1.064 -6.392 3.432) 7.333 2.990 ( -1.685 2.716 3.615) 4.826 3.121 ( 7.530 4.270 -0.569) 8.675 3.146 ( 1.798 -1.538 -3.977) 4.628 3.317 ( 2.458 -3.627 11.054) 11.891 3.461 ( -0.265 -0.160 12.505) 12.509 3.540 ( 0.943 -5.787 1.629) 6.085 3.608 ( 1.897 -2.969 -0.065) 3.524 3.669 ( -0.396 -3.718 4.346) 5.733 3.750 ( 1.965 -3.269 8.009) 8.871 3.969 ( -1.839 -1.625 -7.757) 8.136 4.137 ( -4.914 2.255 -2.593) 5.996 4.343 ( -1.892 2.920 -2.809) 4.472 4.359 ( 7.557 5.435 -0.024) 9.309 4.473 ( -5.622 0.201 -0.529) 5.651 4.734 ( 2.233 10.601 3.684) 11.443 4.908 ( -0.846 0.186 1.286) 1.551 5.120 ( -1.228 -4.422 -13.696) 14.444 5.158 ( -5.719 -2.522 3.469) 7.148 5.381 ( -1.601 1.615 -4.718) 5.237 5.474 ( 3.055 3.620 0.188) 4.741 5.521 ( 1.171 1.062 -1.065) 1.906 5.526 ( 3.011 3.790 -2.606) 5.498 5.620 ( -1.797 -4.204 -8.559) 9.703 5.692 ( 0.855 5.379 1.016) 5.541 5.813 ( 1.211 -0.615 -5.207) 5.381 6.031 ( -1.244 -1.398 1.013) 2.128 6.072 ( 5.141 0.888 1.775) 5.511 6.212 ( 6.600 -1.158 11.827) 13.594 6.416 ( 2.863 5.199 15.659) 16.746 6.808 ( -1.642 -2.096 -13.918) 14.171 7.063 ( -0.013 4.222 -14.122) 14.740 8.240 ( -1.443 -8.894 9.116) 12.817 8.498 ( -5.271 -11.017 -3.010) 12.578 8.654 ( -3.698 -2.553 5.193) 6.867 8.849 ( -0.185 3.839 8.540) 9.365 8.999 ( -0.410 -2.793 -7.773) 8.270 9.082 ( 0.518 0.181 11.978) 11.990 9.235 ( 0.785 2.766 -8.478) 8.952 9.451 ( 0.308 -0.445 -2.888) 2.938 10.291 ( 4.453 -1.889 4.312) 6.480 10.443 ( -1.289 4.273 0.503) 4.491 10.483 ( -0.878 7.505 0.810) 7.600 10.674 ( 7.144 7.710 -5.017) 11.647 11.104 ( -1.208 -1.238 -2.581) 3.107 11.254 ( -2.316 -4.174 -8.463) 9.717 11.629 ( 3.673 -4.099 6.702) 8.672 11.756 ( -0.201 1.552 7.444) 7.607 11.951 ( -2.772 0.567 -4.208) 5.071 12.226 ( 0.343 3.827 -9.904) 10.624 12.794 ( 4.413 0.354 8.821) 9.869 13.049 ( -3.752 -0.063 -3.849) 5.375 14.820 ( 3.692 0.290 12.639) 13.171 14.992 ( 3.425 7.160 8.927) 11.945 15.436 ( -0.253 5.293 -17.898) 18.666 15.521 ( 5.909 7.626 -17.692) 20.151 16.812 ( -2.708 -3.798 10.578) 11.561 17.016 ( -12.892 -9.137 7.833) 17.636 17.331 ( 5.529 -10.564 1.405) 12.006 17.379 ( -2.466 -16.099 -1.754) 16.381 17.699 ( -3.493 10.424 5.468) 12.279 18.211 ( 4.463 9.657 -11.090) 15.368 19.001 ( -0.930 -0.720 1.271) 1.732 19.040 ( 0.154 0.013 -0.480) 0.504 ======================= Grid point 124 (41/44) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.441 ( -19.875 -1.410 6.681) 21.015 2.626 ( -15.655 -8.761 10.621) 20.848 2.821 ( 11.294 -10.573 -3.577) 15.879 2.862 ( -1.773 -9.758 -6.398) 11.802 3.219 ( 1.786 7.980 2.907) 8.679 3.308 ( 10.096 4.382 -3.328) 11.498 3.383 ( -5.206 -3.725 2.132) 6.747 3.462 ( 1.671 -3.588 1.279) 4.159 3.549 ( -2.975 0.426 3.898) 4.922 3.639 ( -2.498 3.524 -5.291) 6.830 3.684 ( -0.667 -1.771 -0.496) 1.956 3.724 ( 3.162 -1.441 0.658) 3.537 3.974 ( -3.361 1.115 -2.835) 4.536 4.040 ( 3.220 -2.327 3.179) 5.088 4.278 ( -13.843 -1.671 7.306) 15.742 4.439 ( 3.461 0.909 -1.285) 3.802 4.547 ( 1.406 3.330 11.719) 12.264 4.763 ( 2.090 3.546 -13.630) 14.238 4.878 ( -1.711 -3.434 2.179) 4.413 4.938 ( 0.589 -4.380 -5.566) 7.107 5.205 ( 0.800 0.345 3.719) 3.820 5.282 ( 1.753 -2.022 -4.714) 5.420 5.499 ( -0.302 0.390 -1.667) 1.739 5.507 ( 0.015 2.709 -1.136) 2.937 5.604 ( 3.388 4.101 -0.795) 5.379 5.624 ( 6.157 4.161 1.348) 7.552 5.734 ( -2.025 3.181 0.475) 3.800 5.800 ( 2.657 -0.963 -0.244) 2.836 6.007 ( -5.212 5.371 1.277) 7.592 6.202 ( 10.611 1.420 -4.775) 11.722 6.442 ( 4.034 -0.049 12.894) 13.510 6.585 ( -1.892 0.635 -15.712) 15.838 6.711 ( 3.711 2.181 17.901) 18.411 6.892 ( -0.972 2.164 -16.296) 16.467 8.212 ( -12.618 -7.847 -4.978) 15.671 8.249 ( 0.713 -7.428 4.616) 8.774 8.711 ( -1.235 -1.533 10.213) 10.401 8.854 ( -0.164 -1.904 -10.894) 11.060 8.989 ( -1.320 2.261 10.369) 10.695 9.144 ( 1.896 0.594 -9.059) 9.275 9.254 ( -0.121 0.852 11.911) 11.942 9.393 ( 1.028 0.080 -8.016) 8.082 10.346 ( -4.839 1.325 -3.290) 6.000 10.413 ( 7.165 -3.156 3.807) 8.705 10.693 ( 5.423 9.997 5.083) 12.458 10.763 ( 4.445 7.047 -5.521) 9.995 11.073 ( -0.669 -0.244 1.307) 1.488 11.110 ( -1.659 -1.737 -4.496) 5.098 11.682 ( -4.710 -1.251 -3.799) 6.179 11.733 ( 4.383 -7.977 3.818) 9.870 12.017 ( -2.120 7.594 6.137) 9.991 12.162 ( 4.029 1.493 -5.549) 7.018 12.909 ( -6.503 -0.790 -3.298) 7.334 12.948 ( 4.244 -1.252 3.738) 5.792 15.107 ( 8.002 1.988 16.940) 18.840 15.249 ( 1.592 4.859 -13.572) 14.503 15.270 ( 4.163 9.120 8.052) 12.858 15.473 ( 7.588 7.693 -16.675) 19.870 16.818 ( -7.824 -7.186 7.000) 12.722 16.857 ( -7.302 -6.188 4.758) 10.689 17.139 ( -7.929 -8.274 -4.292) 12.237 17.233 ( -1.049 -10.108 -6.544) 12.088 17.916 ( -1.417 5.775 18.810) 19.727 18.187 ( 6.955 4.884 -14.857) 17.116 18.999 ( -1.349 -0.430 1.870) 2.345 19.029 ( 0.023 -0.571 -1.141) 1.276 ======================= Grid point 130 (42/44) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.579 ( 0.000 -12.386 -5.632) 13.606 2.837 ( 0.000 -3.182 -0.120) 3.184 2.902 ( 0.000 -0.481 2.853) 2.893 2.953 ( 0.000 -8.382 -3.472) 9.072 3.082 ( -0.000 2.062 0.808) 2.215 3.147 ( -0.000 12.583 3.728) 13.123 3.423 ( 0.000 -2.831 10.542) 10.915 3.486 ( 0.000 -6.911 7.072) 9.889 3.549 ( -0.000 0.984 -3.873) 3.996 3.645 ( 0.000 -11.622 -3.990) 12.288 3.707 ( 0.000 -0.300 9.388) 9.393 3.708 ( 0.000 -5.689 7.345) 9.291 3.884 ( -0.000 0.908 -2.461) 2.624 4.200 ( -0.000 1.215 -9.914) 9.988 4.335 ( -0.000 0.536 -1.705) 1.787 4.340 ( -0.000 6.104 4.895) 7.824 4.573 ( -0.000 5.581 7.517) 9.362 4.747 ( -0.000 5.379 -17.750) 18.548 4.922 ( 0.000 -4.534 -3.250) 5.578 4.933 ( 0.000 0.007 1.377) 1.377 5.252 ( 0.000 -3.077 3.719) 4.827 5.313 ( -0.000 -0.151 -7.708) 7.710 5.464 ( -0.000 1.056 -0.079) 1.059 5.515 ( 0.000 -2.090 -3.141) 3.773 5.542 ( -0.000 3.971 0.929) 4.078 5.558 ( -0.000 8.168 0.205) 8.171 5.723 ( -0.000 0.372 -2.448) 2.476 5.768 ( -0.000 5.088 1.000) 5.186 5.984 ( 0.000 -3.993 -0.814) 4.075 6.099 ( -0.000 4.536 4.946) 6.711 6.369 ( 0.000 -1.642 17.916) 17.991 6.627 ( -0.000 0.077 -15.534) 15.534 6.644 ( 0.000 3.338 17.859) 18.168 6.899 ( -0.000 5.190 -18.423) 19.140 8.260 ( 0.000 -14.029 8.153) 16.225 8.409 ( 0.000 -8.509 -4.503) 9.627 8.751 ( 0.000 -2.289 9.691) 9.958 8.862 ( -0.000 -2.762 -10.079) 10.450 8.995 ( -0.000 2.712 9.403) 9.787 9.110 ( -0.000 2.252 -10.405) 10.646 9.259 ( 0.000 0.980 12.028) 12.068 9.376 ( -0.000 -0.183 -8.244) 8.246 10.294 ( 0.000 -2.241 4.167) 4.732 10.489 ( -0.000 2.772 -2.742) 3.899 10.601 ( -0.000 9.521 4.008) 10.330 10.608 ( -0.000 10.643 -5.535) 11.996 11.093 ( 0.000 -2.343 1.832) 2.974 11.141 ( 0.000 -3.326 -6.153) 6.994 11.646 ( 0.000 -6.022 6.857) 9.126 11.891 ( 0.000 0.151 7.708) 7.710 11.895 ( -0.000 1.269 -5.515) 5.659 12.146 ( -0.000 7.729 -8.984) 11.851 12.854 ( 0.000 -3.606 7.709) 8.511 13.024 ( -0.000 1.652 -5.815) 6.045 14.978 ( 0.000 1.313 16.616) 16.668 15.167 ( -0.000 7.355 12.659) 14.641 15.294 ( -0.000 8.219 -19.074) 20.769 15.328 ( -0.000 9.670 -13.987) 17.004 16.923 ( 0.000 -6.115 8.087) 10.139 17.042 ( 0.000 -10.562 -7.906) 13.193 17.189 ( 0.000 -16.051 4.092) 16.564 17.287 ( 0.000 -8.122 4.016) 9.060 17.919 ( -0.000 9.482 11.714) 15.071 18.083 ( -0.000 7.012 -16.012) 17.481 19.020 ( 0.000 -0.232 1.296) 1.316 19.025 ( 0.000 -0.622 -1.284) 1.427 ======================= Grid point 171 (43/44) ======================= q-point: ( 0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.676 ( -0.000 0.000 -2.298) 2.298 2.723 ( -0.000 0.000 -3.763) 3.763 2.953 ( 0.000 -0.000 8.232) 8.232 2.953 ( 0.000 -0.000 8.232) 8.232 3.119 ( 0.000 0.000 -1.330) 1.330 3.119 ( -0.000 -0.000 -1.330) 1.330 3.417 ( 0.000 -0.000 10.814) 10.814 3.417 ( 0.000 -0.000 10.814) 10.814 3.617 ( 0.000 -0.000 8.893) 8.893 3.617 ( 0.000 -0.000 8.893) 8.893 3.883 ( -0.000 0.000 -5.694) 5.694 3.883 ( -0.000 0.000 -5.694) 5.694 3.889 ( 0.000 -0.000 18.815) 18.815 4.108 ( 0.000 -0.000 7.427) 7.427 4.267 ( -0.000 0.000 -12.936) 12.936 4.267 ( -0.000 0.000 -12.936) 12.936 4.471 ( -0.000 0.000 -3.415) 3.415 4.524 ( 0.000 -0.000 6.354) 6.354 4.871 ( 0.000 -0.000 2.347) 2.347 5.197 ( -0.000 0.000 -19.150) 19.150 5.325 ( 0.000 0.000 3.139) 3.139 5.325 ( -0.000 -0.000 3.139) 3.139 5.406 ( 0.000 0.000 -1.459) 1.459 5.406 ( 0.000 -0.000 -1.459) 1.459 5.568 ( 0.000 0.000 0.248) 0.248 5.568 ( -0.000 -0.000 0.248) 0.248 5.753 ( -0.000 0.000 -9.199) 9.199 5.753 ( -0.000 0.000 -9.199) 9.199 6.023 ( 0.000 -0.000 1.632) 1.632 6.104 ( -0.000 0.000 -3.534) 3.534 6.238 ( 0.000 -0.000 17.935) 17.935 6.238 ( 0.000 -0.000 17.935) 17.935 6.923 ( -0.000 0.000 -14.926) 14.926 6.923 ( -0.000 0.000 -14.926) 14.926 8.405 ( 0.000 -0.000 11.309) 11.309 8.733 ( 0.000 -0.000 8.502) 8.502 8.733 ( 0.000 -0.000 8.502) 8.502 8.754 ( -0.000 0.000 -7.604) 7.604 9.074 ( 0.000 -0.000 13.054) 13.054 9.115 ( -0.000 0.000 -8.443) 8.443 9.115 ( -0.000 0.000 -8.443) 8.443 9.460 ( -0.000 0.000 -3.371) 3.371 10.286 ( 0.000 -0.000 5.214) 5.214 10.286 ( 0.000 -0.000 5.214) 5.214 10.492 ( -0.000 0.000 -5.444) 5.444 10.492 ( -0.000 0.000 -5.444) 5.444 11.134 ( -0.000 0.000 -1.640) 1.640 11.343 ( -0.000 0.000 -11.362) 11.362 11.666 ( 0.000 -0.000 10.075) 10.075 11.666 ( 0.000 -0.000 10.075) 10.075 12.082 ( -0.000 0.000 -10.043) 10.043 12.082 ( -0.000 -0.000 -10.043) 10.043 12.757 ( 0.000 -0.000 12.232) 12.232 13.076 ( -0.000 0.000 -4.508) 4.508 14.828 ( 0.000 -0.000 9.867) 9.867 14.828 ( 0.000 -0.000 9.867) 9.867 15.370 ( -0.000 0.000 -16.990) 16.990 15.370 ( -0.000 0.000 -16.990) 16.990 16.886 ( 0.000 -0.000 11.333) 11.333 17.389 ( 0.000 -0.000 16.354) 16.354 17.389 ( 0.000 -0.000 16.354) 16.354 17.474 ( -0.000 0.000 -18.806) 18.806 17.832 ( 0.000 0.000 -6.738) 6.738 17.832 ( -0.000 0.000 -6.738) 6.738 19.019 ( 0.000 -0.000 0.417) 0.417 19.036 ( -0.000 0.000 -0.159) 0.159 ======================= Grid point 172 (44/44) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.668 ( -2.264 -1.307 1.585) 3.058 2.735 ( 5.283 3.050 -2.228) 6.495 3.001 ( -5.427 -3.133 8.434) 10.507 3.024 ( 0.974 0.562 3.122) 3.318 3.067 ( 0.915 0.528 -1.642) 1.953 3.088 ( -2.617 -1.511 -6.045) 6.759 3.470 ( -1.586 -0.916 7.601) 7.819 3.573 ( -2.819 -1.628 -6.795) 7.534 3.607 ( 1.184 0.684 8.557) 8.666 3.674 ( 0.823 0.475 -0.718) 1.191 3.755 ( -10.493 -6.058 6.406) 13.706 3.947 ( -7.752 -4.475 2.118) 9.198 3.997 ( 2.709 1.564 8.940) 9.472 4.007 ( -3.980 -2.298 -12.961) 13.751 4.270 ( 6.053 3.495 1.012) 7.062 4.271 ( 6.841 3.950 -0.325) 7.906 4.490 ( 2.694 1.556 6.341) 7.063 4.591 ( 5.181 2.991 -7.237) 9.389 4.915 ( 0.716 0.413 2.199) 2.349 4.985 ( -0.474 -0.273 -10.392) 10.407 5.288 ( -4.888 -2.822 5.513) 7.890 5.340 ( -1.805 -1.042 -2.563) 3.303 5.424 ( 3.154 1.821 0.958) 3.766 5.455 ( 4.246 2.452 -1.414) 5.103 5.528 ( -2.223 -1.284 1.721) 3.091 5.581 ( -3.186 -1.840 -6.350) 7.338 5.654 ( 2.823 1.630 3.340) 4.667 5.724 ( 3.750 2.165 -5.715) 7.170 6.043 ( -2.428 -1.402 -1.378) 3.124 6.060 ( 2.568 1.483 0.018) 2.966 6.423 ( -0.908 -0.524 18.242) 18.272 6.565 ( 5.059 2.921 19.736) 20.582 6.642 ( -3.118 -1.800 -18.287) 18.638 6.800 ( 4.152 2.397 -18.223) 18.843 8.467 ( -6.236 -3.600 9.181) 11.668 8.569 ( -8.106 -4.680 -8.301) 12.511 8.790 ( -3.084 -1.780 10.357) 10.952 8.922 ( 2.836 1.637 11.155) 11.625 8.925 ( -2.891 -1.669 -10.644) 11.155 9.067 ( 3.520 2.032 -10.854) 11.590 9.243 ( 0.086 0.050 12.975) 12.976 9.383 ( 0.125 0.072 -8.846) 8.848 10.386 ( 0.465 0.268 -0.463) 0.709 10.386 ( 2.073 1.197 5.494) 5.993 10.397 ( 2.727 1.575 1.091) 3.333 10.511 ( 6.828 3.942 -5.740) 9.753 11.128 ( -1.612 -0.931 3.082) 3.601 11.197 ( -2.141 -1.236 -7.652) 8.041 11.764 ( -1.398 -0.807 8.308) 8.464 11.858 ( 2.713 1.567 12.009) 12.411 11.870 ( -3.316 -1.915 -8.644) 9.454 12.031 ( 4.687 2.706 -11.888) 13.062 12.904 ( 1.094 0.632 9.433) 9.518 12.992 ( -1.469 -0.848 -6.913) 7.118 14.984 ( 2.395 1.383 15.511) 15.755 15.034 ( 4.343 2.508 12.836) 13.781 15.166 ( 0.964 0.556 -17.301) 17.337 15.227 ( 5.359 3.094 -15.757) 16.929 17.015 ( -3.398 -1.962 13.822) 14.368 17.168 ( -8.336 -4.813 -9.163) 13.290 17.419 ( -6.959 -4.018 2.635) 8.456 17.515 ( -10.034 -5.793 -7.631) 13.873 17.737 ( 7.310 4.220 17.139) 19.105 17.921 ( 9.252 5.341 -12.826) 16.692 19.022 ( -0.429 -0.248 0.817) 0.955 19.033 ( 0.078 0.045 -0.635) 0.642 =================== 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 3/22638 10.0 3659.436 3659.436 4092.150 0.000 -0.000 -0.000 3/22638 20.0 691.962 691.962 783.510 0.000 -0.000 -0.000 3/22638 30.0 188.656 188.656 214.548 0.000 -0.000 -0.000 3/22638 40.0 82.731 82.731 94.893 0.000 -0.000 -0.000 3/22638 50.0 47.936 47.936 55.344 0.000 -0.000 -0.000 3/22638 60.0 32.492 32.492 37.726 0.000 -0.000 -0.000 3/22638 70.0 24.162 24.162 28.198 0.000 -0.000 -0.000 3/22638 80.0 19.066 19.066 22.351 0.000 -0.000 -0.000 3/22638 90.0 15.672 15.672 18.445 0.000 -0.000 -0.000 3/22638 100.0 13.272 13.272 15.675 0.000 -0.000 -0.000 3/22638 110.0 11.496 11.496 13.622 0.000 -0.000 -0.000 3/22638 120.0 10.134 10.134 12.047 0.000 -0.000 -0.000 3/22638 130.0 9.060 9.060 10.804 0.000 -0.000 -0.000 3/22638 140.0 8.194 8.194 9.801 0.000 -0.000 -0.000 3/22638 150.0 7.481 7.481 8.975 0.000 -0.000 -0.000 3/22638 160.0 6.885 6.885 8.285 0.000 -0.000 -0.000 3/22638 170.0 6.379 6.379 7.699 0.000 -0.000 -0.000 3/22638 180.0 5.944 5.944 7.195 0.000 -0.000 -0.000 3/22638 190.0 5.567 5.567 6.758 0.000 -0.000 -0.000 3/22638 200.0 5.237 5.237 6.374 0.000 -0.000 -0.000 3/22638 210.0 4.945 4.945 6.035 0.000 -0.000 -0.000 3/22638 220.0 4.685 4.685 5.732 0.000 -0.000 -0.000 3/22638 230.0 4.452 4.452 5.460 0.000 -0.000 -0.000 3/22638 240.0 4.242 4.242 5.214 0.000 -0.000 -0.000 3/22638 250.0 4.052 4.052 4.991 0.000 -0.000 -0.000 3/22638 260.0 3.879 3.879 4.787 0.000 -0.000 -0.000 3/22638 270.0 3.720 3.720 4.600 0.000 -0.000 -0.000 3/22638 280.0 3.574 3.574 4.428 0.000 -0.000 -0.000 3/22638 290.0 3.440 3.440 4.269 0.000 -0.000 -0.000 3/22638 300.0 3.316 3.316 4.121 0.000 -0.000 -0.000 3/22638 310.0 3.201 3.201 3.984 0.000 -0.000 -0.000 3/22638 320.0 3.094 3.094 3.856 0.000 -0.000 -0.000 3/22638 330.0 2.993 2.993 3.736 0.000 -0.000 -0.000 3/22638 340.0 2.900 2.900 3.624 0.000 -0.000 -0.000 3/22638 350.0 2.812 2.812 3.518 0.000 -0.000 -0.000 3/22638 360.0 2.730 2.730 3.419 0.000 -0.000 -0.000 3/22638 370.0 2.652 2.652 3.325 0.000 -0.000 -0.000 3/22638 380.0 2.579 2.579 3.236 0.000 -0.000 -0.000 3/22638 390.0 2.509 2.509 3.152 0.000 -0.000 -0.000 3/22638 400.0 2.444 2.444 3.073 0.000 -0.000 -0.000 3/22638 410.0 2.382 2.382 2.997 0.000 -0.000 -0.000 3/22638 420.0 2.323 2.323 2.925 0.000 -0.000 -0.000 3/22638 430.0 2.267 2.267 2.857 0.000 -0.000 -0.000 3/22638 440.0 2.213 2.213 2.791 0.000 -0.000 -0.000 3/22638 450.0 2.162 2.162 2.729 0.000 -0.000 -0.000 3/22638 460.0 2.114 2.114 2.669 0.000 -0.000 -0.000 3/22638 470.0 2.068 2.068 2.612 0.000 -0.000 -0.000 3/22638 480.0 2.023 2.023 2.558 0.000 -0.000 -0.000 3/22638 490.0 1.981 1.981 2.505 0.000 -0.000 -0.000 3/22638 500.0 1.940 1.940 2.455 0.000 -0.000 -0.000 3/22638 510.0 1.901 1.901 2.407 0.000 -0.000 -0.000 3/22638 520.0 1.864 1.864 2.361 0.000 -0.000 -0.000 3/22638 530.0 1.828 1.828 2.316 0.000 -0.000 -0.000 3/22638 540.0 1.793 1.793 2.273 0.000 -0.000 -0.000 3/22638 550.0 1.760 1.760 2.232 0.000 -0.000 -0.000 3/22638 560.0 1.728 1.728 2.192 0.000 -0.000 -0.000 3/22638 570.0 1.697 1.697 2.153 0.000 -0.000 -0.000 3/22638 580.0 1.667 1.667 2.116 0.000 -0.000 -0.000 3/22638 590.0 1.638 1.638 2.080 0.000 -0.000 -0.000 3/22638 600.0 1.610 1.610 2.046 0.000 -0.000 -0.000 3/22638 610.0 1.583 1.583 2.012 0.000 -0.000 -0.000 3/22638 620.0 1.557 1.557 1.980 0.000 -0.000 -0.000 3/22638 630.0 1.532 1.532 1.948 0.000 -0.000 -0.000 3/22638 640.0 1.508 1.508 1.918 0.000 -0.000 -0.000 3/22638 650.0 1.484 1.484 1.889 0.000 -0.000 -0.000 3/22638 660.0 1.462 1.462 1.860 0.000 -0.000 -0.000 3/22638 670.0 1.439 1.439 1.832 0.000 -0.000 -0.000 3/22638 680.0 1.418 1.418 1.805 0.000 -0.000 -0.000 3/22638 690.0 1.397 1.397 1.779 0.000 -0.000 -0.000 3/22638 700.0 1.377 1.377 1.754 0.000 -0.000 -0.000 3/22638 710.0 1.357 1.357 1.729 0.000 -0.000 -0.000 3/22638 720.0 1.338 1.338 1.705 0.000 -0.000 -0.000 3/22638 730.0 1.320 1.320 1.682 0.000 -0.000 -0.000 3/22638 740.0 1.302 1.302 1.659 0.000 -0.000 -0.000 3/22638 750.0 1.284 1.284 1.637 0.000 -0.000 -0.000 3/22638 760.0 1.267 1.267 1.616 0.000 -0.000 -0.000 3/22638 770.0 1.250 1.250 1.595 0.000 -0.000 -0.000 3/22638 780.0 1.234 1.234 1.574 0.000 -0.000 -0.000 3/22638 790.0 1.218 1.218 1.554 0.000 -0.000 -0.000 3/22638 800.0 1.203 1.203 1.535 0.000 -0.000 -0.000 3/22638 810.0 1.188 1.188 1.516 0.000 -0.000 -0.000 3/22638 820.0 1.173 1.173 1.498 0.000 -0.000 -0.000 3/22638 830.0 1.159 1.159 1.480 0.000 -0.000 -0.000 3/22638 840.0 1.145 1.145 1.462 0.000 -0.000 -0.000 3/22638 850.0 1.132 1.132 1.445 0.000 -0.000 -0.000 3/22638 860.0 1.118 1.118 1.428 0.000 -0.000 -0.000 3/22638 870.0 1.105 1.105 1.412 0.000 -0.000 -0.000 3/22638 880.0 1.093 1.093 1.396 0.000 -0.000 -0.000 3/22638 890.0 1.080 1.080 1.380 0.000 -0.000 -0.000 3/22638 900.0 1.068 1.068 1.365 0.000 -0.000 -0.000 3/22638 910.0 1.056 1.056 1.350 0.000 -0.000 -0.000 3/22638 920.0 1.045 1.045 1.335 0.000 -0.000 -0.000 3/22638 930.0 1.034 1.034 1.321 0.000 -0.000 -0.000 3/22638 940.0 1.023 1.023 1.307 0.000 -0.000 -0.000 3/22638 950.0 1.012 1.012 1.293 0.000 -0.000 -0.000 3/22638 960.0 1.001 1.001 1.280 0.000 -0.000 -0.000 3/22638 970.0 0.991 0.991 1.266 0.000 -0.000 -0.000 3/22638 980.0 0.981 0.981 1.254 0.000 -0.000 -0.000 3/22638 990.0 0.971 0.971 1.241 0.000 -0.000 -0.000 3/22638 1000.0 0.961 0.961 1.229 0.000 -0.000 -0.000 3/22638 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:43:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|