----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:54:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.048496583038322 0.000000000000000 0.000000000000000 b -3.024248291519161 5.238151695614560 0.000000000000000 c 0.000000000000000 0.000000000000000 9.863232240000000 Atomic positions (fractional): *1 N 0.00000000000000 0.00000000000000 0.62276821713437 14.007 2 N 0.00000000000000 0.00000000000000 0.12276821713437 14.007 *3 N 0.15331608463318 0.30663216926636 0.87344331455006 14.007 4 N 0.84668391536682 0.15331608463318 0.37344331455006 14.007 5 N 0.30663216926636 0.15331608463318 0.37344331455006 14.007 6 N 0.69336783073364 0.84668391536682 0.87344331455006 14.007 7 N 0.15331608463318 0.84668391536682 0.87344331455006 14.007 8 N 0.84668391536682 0.69336783073364 0.37344331455006 14.007 *9 N 0.97668826267520 0.48834413133760 0.59944106788706 14.007 10 N 0.48834413133760 0.97668826267520 0.09944106788706 14.007 11 N 0.48834413133760 0.51165586866240 0.09944106788706 14.007 12 N 0.51165586866240 0.48834413133760 0.59944106788706 14.007 13 N 0.02331173732481 0.51165586866240 0.09944106788706 14.007 14 N 0.51165586866240 0.02331173732481 0.59944106788706 14.007 *15 Si 0.82610262181770 0.65220524363540 0.54639510147588 28.085 16 Si 0.17389737818230 0.82610262181770 0.04639510147588 28.085 17 Si 0.65220524363540 0.82610262181770 0.04639510147588 28.085 18 Si 0.34779475636460 0.17389737818230 0.54639510147588 28.085 19 Si 0.82610262181770 0.17389737818230 0.54639510147588 28.085 20 Si 0.17389737818230 0.34779475636460 0.04639510147588 28.085 *21 Si 0.00000000000000 0.00000000000000 0.81370352336047 28.085 22 Si 0.00000000000000 0.00000000000000 0.31370352336047 28.085 *23 Y 0.33333333333333 0.66666666666667 0.73654087819174 88.906 24 Y 0.66666666666667 0.33333333333333 0.23654087819174 88.906 *25 Ba 0.33333333333333 0.66666666666667 0.36304899957439 137.327 26 Ba 0.66666666666667 0.33333333333333 0.86304899957439 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.048496583038322 0.000000000000000 0.000000000000000 b -3.024248291519161 5.238151695614560 0.000000000000000 c 0.000000000000000 0.000000000000000 9.863232240000000 Atomic positions (fractional): *1 N 0.00000000000000 0.00000000000000 0.62276821713437 14.007 > 1 2 N 0.00000000000000 0.00000000000000 0.12276821713437 14.007 > 2 *3 N 0.15331608463318 0.30663216926636 0.87344331455006 14.007 > 3 4 N 0.84668391536682 0.15331608463318 0.37344331455006 14.007 > 4 5 N 0.30663216926636 0.15331608463318 0.37344331455006 14.007 > 5 6 N 0.69336783073364 0.84668391536682 0.87344331455006 14.007 > 6 7 N 0.15331608463318 0.84668391536682 0.87344331455006 14.007 > 7 8 N 0.84668391536682 0.69336783073364 0.37344331455006 14.007 > 8 *9 N 0.97668826267520 0.48834413133760 0.59944106788706 14.007 > 9 10 N 0.48834413133760 0.97668826267520 0.09944106788706 14.007 > 10 11 N 0.48834413133760 0.51165586866240 0.09944106788706 14.007 > 11 12 N 0.51165586866240 0.48834413133760 0.59944106788706 14.007 > 12 13 N 0.02331173732481 0.51165586866240 0.09944106788706 14.007 > 13 14 N 0.51165586866240 0.02331173732481 0.59944106788706 14.007 > 14 *15 Si 0.82610262181770 0.65220524363540 0.54639510147588 28.085 > 15 16 Si 0.17389737818230 0.82610262181770 0.04639510147588 28.085 > 16 17 Si 0.65220524363540 0.82610262181770 0.04639510147588 28.085 > 17 18 Si 0.34779475636460 0.17389737818230 0.54639510147588 28.085 > 18 19 Si 0.82610262181770 0.17389737818230 0.54639510147588 28.085 > 19 20 Si 0.17389737818230 0.34779475636460 0.04639510147588 28.085 > 20 *21 Si 0.00000000000000 0.00000000000000 0.81370352336047 28.085 > 21 22 Si 0.00000000000000 0.00000000000000 0.31370352336047 28.085 > 22 *23 Y 0.33333333333333 0.66666666666667 0.73654087819174 88.906 > 23 24 Y 0.66666666666667 0.33333333333333 0.23654087819174 88.906 > 24 *25 Ba 0.33333333333333 0.66666666666667 0.36304899957439 137.327 > 25 26 Ba 0.66666666666667 0.33333333333333 0.86304899957439 137.327 > 26 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.096993166076643 0.000000000000000 0.000000000000000 b -6.048496583038322 10.476303391229120 0.000000000000000 c 0.000000000000000 0.000000000000000 9.863232240000000 Atomic positions (fractional): *1 N 0.00000000000000 0.00000000000000 0.62276821713437 14.007 > 1 2 N 0.50000000000000 0.00000000000000 0.62276821713437 14.007 > 1 3 N 0.00000000000000 0.50000000000000 0.62276821713437 14.007 > 1 4 N 0.50000000000000 0.50000000000000 0.62276821713437 14.007 > 1 5 N 0.00000000000000 0.00000000000000 0.12276821713437 14.007 > 2 6 N 0.50000000000000 0.00000000000000 0.12276821713437 14.007 > 2 7 N 0.00000000000000 0.50000000000000 0.12276821713437 14.007 > 2 8 N 0.50000000000000 0.50000000000000 0.12276821713437 14.007 > 2 *9 N 0.07665804231659 0.15331608463318 0.87344331455006 14.007 > 3 10 N 0.57665804231659 0.15331608463318 0.87344331455006 14.007 > 3 11 N 0.07665804231659 0.65331608463318 0.87344331455006 14.007 > 3 12 N 0.57665804231659 0.65331608463318 0.87344331455006 14.007 > 3 13 N 0.42334195768341 0.07665804231659 0.37344331455006 14.007 > 4 14 N 0.92334195768341 0.07665804231659 0.37344331455006 14.007 > 4 15 N 0.42334195768341 0.57665804231659 0.37344331455006 14.007 > 4 16 N 0.92334195768341 0.57665804231659 0.37344331455006 14.007 > 4 17 N 0.15331608463318 0.07665804231659 0.37344331455006 14.007 > 5 18 N 0.65331608463318 0.07665804231659 0.37344331455006 14.007 > 5 19 N 0.15331608463318 0.57665804231659 0.37344331455006 14.007 > 5 20 N 0.65331608463318 0.57665804231659 0.37344331455006 14.007 > 5 21 N 0.34668391536682 0.42334195768341 0.87344331455006 14.007 > 6 22 N 0.84668391536682 0.42334195768341 0.87344331455006 14.007 > 6 23 N 0.34668391536682 0.92334195768341 0.87344331455006 14.007 > 6 24 N 0.84668391536682 0.92334195768341 0.87344331455006 14.007 > 6 25 N 0.07665804231659 0.42334195768341 0.87344331455006 14.007 > 7 26 N 0.57665804231659 0.42334195768341 0.87344331455006 14.007 > 7 27 N 0.07665804231659 0.92334195768341 0.87344331455006 14.007 > 7 28 N 0.57665804231659 0.92334195768341 0.87344331455006 14.007 > 7 29 N 0.42334195768341 0.34668391536682 0.37344331455006 14.007 > 8 30 N 0.92334195768341 0.34668391536682 0.37344331455006 14.007 > 8 31 N 0.42334195768341 0.84668391536682 0.37344331455006 14.007 > 8 32 N 0.92334195768341 0.84668391536682 0.37344331455006 14.007 > 8 *33 N 0.48834413133760 0.24417206566880 0.59944106788706 14.007 > 9 34 N 0.98834413133760 0.24417206566880 0.59944106788706 14.007 > 9 35 N 0.48834413133760 0.74417206566880 0.59944106788706 14.007 > 9 36 N 0.98834413133760 0.74417206566880 0.59944106788706 14.007 > 9 37 N 0.24417206566880 0.48834413133760 0.09944106788706 14.007 > 10 38 N 0.74417206566880 0.48834413133760 0.09944106788706 14.007 > 10 39 N 0.24417206566880 0.98834413133760 0.09944106788706 14.007 > 10 40 N 0.74417206566880 0.98834413133760 0.09944106788706 14.007 > 10 41 N 0.24417206566880 0.25582793433120 0.09944106788706 14.007 > 11 42 N 0.74417206566880 0.25582793433120 0.09944106788706 14.007 > 11 43 N 0.24417206566880 0.75582793433120 0.09944106788706 14.007 > 11 44 N 0.74417206566880 0.75582793433120 0.09944106788706 14.007 > 11 45 N 0.25582793433120 0.24417206566880 0.59944106788706 14.007 > 12 46 N 0.75582793433120 0.24417206566880 0.59944106788706 14.007 > 12 47 N 0.25582793433120 0.74417206566880 0.59944106788706 14.007 > 12 48 N 0.75582793433120 0.74417206566880 0.59944106788706 14.007 > 12 49 N 0.01165586866240 0.25582793433120 0.09944106788706 14.007 > 13 50 N 0.51165586866240 0.25582793433120 0.09944106788706 14.007 > 13 51 N 0.01165586866240 0.75582793433120 0.09944106788706 14.007 > 13 52 N 0.51165586866240 0.75582793433120 0.09944106788706 14.007 > 13 53 N 0.25582793433120 0.01165586866240 0.59944106788706 14.007 > 14 54 N 0.75582793433120 0.01165586866240 0.59944106788706 14.007 > 14 55 N 0.25582793433120 0.51165586866240 0.59944106788706 14.007 > 14 56 N 0.75582793433120 0.51165586866240 0.59944106788706 14.007 > 14 *57 Si 0.41305131090885 0.32610262181770 0.54639510147588 28.085 > 15 58 Si 0.91305131090885 0.32610262181770 0.54639510147588 28.085 > 15 59 Si 0.41305131090885 0.82610262181770 0.54639510147588 28.085 > 15 60 Si 0.91305131090885 0.82610262181770 0.54639510147588 28.085 > 15 61 Si 0.08694868909115 0.41305131090885 0.04639510147588 28.085 > 16 62 Si 0.58694868909115 0.41305131090885 0.04639510147588 28.085 > 16 63 Si 0.08694868909115 0.91305131090885 0.04639510147588 28.085 > 16 64 Si 0.58694868909115 0.91305131090885 0.04639510147588 28.085 > 16 65 Si 0.32610262181770 0.41305131090885 0.04639510147588 28.085 > 17 66 Si 0.82610262181770 0.41305131090885 0.04639510147588 28.085 > 17 67 Si 0.32610262181770 0.91305131090885 0.04639510147588 28.085 > 17 68 Si 0.82610262181770 0.91305131090885 0.04639510147588 28.085 > 17 69 Si 0.17389737818230 0.08694868909115 0.54639510147588 28.085 > 18 70 Si 0.67389737818230 0.08694868909115 0.54639510147588 28.085 > 18 71 Si 0.17389737818230 0.58694868909115 0.54639510147588 28.085 > 18 72 Si 0.67389737818230 0.58694868909115 0.54639510147588 28.085 > 18 73 Si 0.41305131090885 0.08694868909115 0.54639510147588 28.085 > 19 74 Si 0.91305131090885 0.08694868909115 0.54639510147588 28.085 > 19 75 Si 0.41305131090885 0.58694868909115 0.54639510147588 28.085 > 19 76 Si 0.91305131090885 0.58694868909115 0.54639510147588 28.085 > 19 77 Si 0.08694868909115 0.17389737818230 0.04639510147588 28.085 > 20 78 Si 0.58694868909115 0.17389737818230 0.04639510147588 28.085 > 20 79 Si 0.08694868909115 0.67389737818230 0.04639510147588 28.085 > 20 80 Si 0.58694868909115 0.67389737818230 0.04639510147588 28.085 > 20 *81 Si 0.00000000000000 0.00000000000000 0.81370352336047 28.085 > 21 82 Si 0.50000000000000 0.00000000000000 0.81370352336047 28.085 > 21 83 Si 0.00000000000000 0.50000000000000 0.81370352336047 28.085 > 21 84 Si 0.50000000000000 0.50000000000000 0.81370352336047 28.085 > 21 85 Si 0.00000000000000 0.00000000000000 0.31370352336047 28.085 > 22 86 Si 0.50000000000000 0.00000000000000 0.31370352336047 28.085 > 22 87 Si 0.00000000000000 0.50000000000000 0.31370352336047 28.085 > 22 88 Si 0.50000000000000 0.50000000000000 0.31370352336047 28.085 > 22 *89 Y 0.16666666666667 0.33333333333333 0.73654087819174 88.906 > 23 90 Y 0.66666666666667 0.33333333333333 0.73654087819174 88.906 > 23 91 Y 0.16666666666667 0.83333333333333 0.73654087819174 88.906 > 23 92 Y 0.66666666666667 0.83333333333333 0.73654087819174 88.906 > 23 93 Y 0.33333333333333 0.16666666666667 0.23654087819174 88.906 > 24 94 Y 0.83333333333333 0.16666666666667 0.23654087819174 88.906 > 24 95 Y 0.33333333333333 0.66666666666667 0.23654087819174 88.906 > 24 96 Y 0.83333333333333 0.66666666666667 0.23654087819174 88.906 > 24 *97 Ba 0.16666666666667 0.33333333333333 0.36304899957439 137.327 > 25 98 Ba 0.66666666666667 0.33333333333333 0.36304899957439 137.327 > 25 99 Ba 0.16666666666667 0.83333333333333 0.36304899957439 137.327 > 25 100 Ba 0.66666666666667 0.83333333333333 0.36304899957439 137.327 > 25 101 Ba 0.33333333333333 0.16666666666667 0.86304899957439 137.327 > 26 102 Ba 0.83333333333333 0.16666666666667 0.86304899957439 137.327 > 26 103 Ba 0.33333333333333 0.66666666666667 0.86304899957439 137.327 > 26 104 Ba 0.83333333333333 0.66666666666667 0.86304899957439 137.327 > 26 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3796496 0.0000000 0.0000000 0.0000000 5.3796497 0.0000000 0.0000000 0.0000000 5.4297384 -------------------------- Born effective charges -------------------------- 1 N -2.4759448 -0.0000000 -0.0000000 0.0000000 -2.4759448 0.0000000 -0.0000000 0.0000000 -2.8710489 2 N -2.4759448 -0.0000000 -0.0000000 0.0000000 -2.4759448 0.0000000 -0.0000000 0.0000000 -2.8710489 3 N -2.2325140 0.0000000 0.0000000 0.0000000 -3.1925746 -0.1928376 -0.0000000 -0.0148505 -3.1145387 4 N -2.9525594 0.4157184 0.1670023 0.4157184 -2.4725292 -0.0964188 0.0128609 -0.0074253 -3.1145387 5 N -2.9525594 -0.4157184 -0.1670023 -0.4157184 -2.4725292 -0.0964188 -0.0128609 -0.0074253 -3.1145387 6 N -2.9525594 -0.4157184 0.1670023 -0.4157184 -2.4725292 0.0964188 0.0128609 0.0074253 -3.1145387 7 N -2.9525594 0.4157184 -0.1670023 0.4157184 -2.4725292 0.0964188 -0.0128609 0.0074253 -3.1145387 8 N -2.2325140 0.0000000 -0.0000000 0.0000000 -3.1925746 0.1928376 0.0000000 0.0148505 -3.1145387 9 N -2.9198958 0.1279496 -0.3527076 0.1279496 -3.0676393 -0.2036358 -0.3206544 -0.1851299 -2.3967254 10 N -3.1415110 -0.0000000 0.0000000 -0.0000000 -2.8460241 -0.4072716 -0.0000000 -0.3702598 -2.3967254 11 N -2.9198958 -0.1279496 -0.3527076 -0.1279496 -3.0676393 0.2036358 -0.3206544 0.1851299 -2.3967254 12 N -2.9198958 -0.1279496 0.3527076 -0.1279496 -3.0676393 -0.2036358 0.3206544 -0.1851299 -2.3967254 13 N -2.9198958 0.1279496 0.3527076 0.1279496 -3.0676393 0.2036358 0.3206544 0.1851299 -2.3967254 14 N -3.1415110 -0.0000000 -0.0000000 -0.0000000 -2.8460241 0.4072716 0.0000000 0.3702598 -2.3967254 15 Si 3.1110644 -0.0000000 0.0000000 0.0000000 3.3579502 -0.2905738 -0.0000000 -0.3186101 3.0025757 16 Si 3.2962288 -0.1069047 0.2516443 -0.1069047 3.1727859 -0.1452869 0.2759244 -0.1593051 3.0025757 17 Si 3.2962288 0.1069047 -0.2516443 0.1069047 3.1727859 -0.1452869 -0.2759244 -0.1593051 3.0025757 18 Si 3.2962288 0.1069047 0.2516443 0.1069047 3.1727859 0.1452869 0.2759244 0.1593051 3.0025757 19 Si 3.2962288 -0.1069047 -0.2516443 -0.1069047 3.1727859 0.1452869 -0.2759244 0.1593051 3.0025757 20 Si 3.1110644 -0.0000000 -0.0000000 0.0000000 3.3579502 0.2905738 0.0000000 0.3186101 3.0025757 21 Si 3.1947378 0.0000000 -0.0000000 0.0000000 3.1947378 0.0000000 -0.0000000 0.0000000 3.4575666 22 Si 3.1947378 0.0000000 -0.0000000 0.0000000 3.1947378 0.0000000 -0.0000000 0.0000000 3.4575666 23 Y 4.0171216 0.0000000 -0.0000000 0.0000000 4.0171216 0.0000000 -0.0000000 0.0000000 4.2592816 24 Y 4.0171216 0.0000000 -0.0000000 0.0000000 4.0171216 0.0000000 -0.0000000 0.0000000 4.2592816 25 Ba 2.6794991 0.0000000 -0.0000000 -0.0000000 2.6794991 0.0000000 -0.0000000 0.0000000 2.6802658 26 Ba 2.6794991 0.0000000 -0.0000000 -0.0000000 2.6794991 0.0000000 -0.0000000 0.0000000 2.6802658 ---------------------------------------------------------------------------- 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: 312/312 Permutation basis: 12480/12480 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1128 Number of blocks in projector: 714 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: 498 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 190 Use standard eigh solver. Tree of FC basis block matrices: - (1128, 1105), data: False |-- (190, 183), data: True |-- (440, 434), data: True |-- (498, 488), data: True ----- Solver_atoms: 1 -- 104 / 104 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 320 - Time: 1.121 Solver_block: 200 / 320 - Time: 1.143 Solver_block: 300 / 320 - Time: 1.144 Solver_block: 320 / 320 - Time: 0.291 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.727 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 312/312 Permutation basis: 12480/12480 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1128 Number of blocks in projector: 714 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: 498 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 190 Use standard eigh solver. Tree of FC basis block matrices: - (1128, 1105), data: False |-- (190, 183), data: True |-- (440, 434), data: True |-- (498, 488), 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 23:54:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:54:51]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.048496583038322 0.000000000000000 0.000000000000000 b -3.024248291519161 5.238151695614560 0.000000000000000 c 0.000000000000000 0.000000000000000 9.863232240000000 Atomic positions (fractional): 1 N 0.00000000000000 0.00000000000000 0.62276821713437 14.007 2 N 0.00000000000000 0.00000000000000 0.12276821713437 14.007 3 N 0.15331608463318 0.30663216926636 0.87344331455006 14.007 4 N 0.84668391536682 0.15331608463318 0.37344331455006 14.007 5 N 0.30663216926636 0.15331608463318 0.37344331455006 14.007 6 N 0.69336783073364 0.84668391536682 0.87344331455006 14.007 7 N 0.15331608463318 0.84668391536682 0.87344331455006 14.007 8 N 0.84668391536682 0.69336783073364 0.37344331455006 14.007 9 N 0.97668826267520 0.48834413133760 0.59944106788706 14.007 10 N 0.48834413133760 0.97668826267520 0.09944106788706 14.007 11 N 0.48834413133760 0.51165586866240 0.09944106788706 14.007 12 N 0.51165586866240 0.48834413133760 0.59944106788706 14.007 13 N 0.02331173732481 0.51165586866240 0.09944106788706 14.007 14 N 0.51165586866240 0.02331173732481 0.59944106788706 14.007 15 Si 0.82610262181770 0.65220524363540 0.54639510147588 28.085 16 Si 0.17389737818230 0.82610262181770 0.04639510147588 28.085 17 Si 0.65220524363540 0.82610262181770 0.04639510147588 28.085 18 Si 0.34779475636460 0.17389737818230 0.54639510147588 28.085 19 Si 0.82610262181770 0.17389737818230 0.54639510147588 28.085 20 Si 0.17389737818230 0.34779475636460 0.04639510147588 28.085 21 Si 0.00000000000000 0.00000000000000 0.81370352336047 28.085 22 Si 0.00000000000000 0.00000000000000 0.31370352336047 28.085 23 Y 0.33333333333333 0.66666666666667 0.73654087819174 88.906 24 Y 0.66666666666667 0.33333333333333 0.23654087819174 88.906 25 Ba 0.33333333333333 0.66666666666667 0.36304899957439 137.327 26 Ba 0.66666666666667 0.33333333333333 0.86304899957439 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.096993166076643 0.000000000000000 0.000000000000000 b -6.048496583038322 10.476303391229120 0.000000000000000 c 0.000000000000000 0.000000000000000 9.863232240000000 Atomic positions (fractional): 1 N 0.00000000000000 0.00000000000000 0.62276821713437 14.007 > 1 2 N 0.50000000000000 0.00000000000000 0.62276821713437 14.007 > 1 3 N 0.00000000000000 0.50000000000000 0.62276821713437 14.007 > 1 4 N 0.50000000000000 0.50000000000000 0.62276821713437 14.007 > 1 5 N 0.00000000000000 0.00000000000000 0.12276821713437 14.007 > 5 6 N 0.50000000000000 0.00000000000000 0.12276821713437 14.007 > 5 7 N 0.00000000000000 0.50000000000000 0.12276821713437 14.007 > 5 8 N 0.50000000000000 0.50000000000000 0.12276821713437 14.007 > 5 9 N 0.07665804231659 0.15331608463318 0.87344331455006 14.007 > 9 10 N 0.57665804231659 0.15331608463318 0.87344331455006 14.007 > 9 11 N 0.07665804231659 0.65331608463318 0.87344331455006 14.007 > 9 12 N 0.57665804231659 0.65331608463318 0.87344331455006 14.007 > 9 13 N 0.42334195768341 0.07665804231659 0.37344331455006 14.007 > 13 14 N 0.92334195768341 0.07665804231659 0.37344331455006 14.007 > 13 15 N 0.42334195768341 0.57665804231659 0.37344331455006 14.007 > 13 16 N 0.92334195768341 0.57665804231659 0.37344331455006 14.007 > 13 17 N 0.15331608463318 0.07665804231659 0.37344331455006 14.007 > 17 18 N 0.65331608463318 0.07665804231659 0.37344331455006 14.007 > 17 19 N 0.15331608463318 0.57665804231659 0.37344331455006 14.007 > 17 20 N 0.65331608463318 0.57665804231659 0.37344331455006 14.007 > 17 21 N 0.34668391536682 0.42334195768341 0.87344331455006 14.007 > 21 22 N 0.84668391536682 0.42334195768341 0.87344331455006 14.007 > 21 23 N 0.34668391536682 0.92334195768341 0.87344331455006 14.007 > 21 24 N 0.84668391536682 0.92334195768341 0.87344331455006 14.007 > 21 25 N 0.07665804231659 0.42334195768341 0.87344331455006 14.007 > 25 26 N 0.57665804231659 0.42334195768341 0.87344331455006 14.007 > 25 27 N 0.07665804231659 0.92334195768341 0.87344331455006 14.007 > 25 28 N 0.57665804231659 0.92334195768341 0.87344331455006 14.007 > 25 29 N 0.42334195768341 0.34668391536682 0.37344331455006 14.007 > 29 30 N 0.92334195768341 0.34668391536682 0.37344331455006 14.007 > 29 31 N 0.42334195768341 0.84668391536682 0.37344331455006 14.007 > 29 32 N 0.92334195768341 0.84668391536682 0.37344331455006 14.007 > 29 33 N 0.48834413133760 0.24417206566880 0.59944106788706 14.007 > 33 34 N 0.98834413133760 0.24417206566880 0.59944106788706 14.007 > 33 35 N 0.48834413133760 0.74417206566880 0.59944106788706 14.007 > 33 36 N 0.98834413133760 0.74417206566880 0.59944106788706 14.007 > 33 37 N 0.24417206566880 0.48834413133760 0.09944106788706 14.007 > 37 38 N 0.74417206566880 0.48834413133760 0.09944106788706 14.007 > 37 39 N 0.24417206566880 0.98834413133760 0.09944106788706 14.007 > 37 40 N 0.74417206566880 0.98834413133760 0.09944106788706 14.007 > 37 41 N 0.24417206566880 0.25582793433120 0.09944106788706 14.007 > 41 42 N 0.74417206566880 0.25582793433120 0.09944106788706 14.007 > 41 43 N 0.24417206566880 0.75582793433120 0.09944106788706 14.007 > 41 44 N 0.74417206566880 0.75582793433120 0.09944106788706 14.007 > 41 45 N 0.25582793433120 0.24417206566880 0.59944106788706 14.007 > 45 46 N 0.75582793433120 0.24417206566880 0.59944106788706 14.007 > 45 47 N 0.25582793433120 0.74417206566880 0.59944106788706 14.007 > 45 48 N 0.75582793433120 0.74417206566880 0.59944106788706 14.007 > 45 49 N 0.01165586866240 0.25582793433120 0.09944106788706 14.007 > 49 50 N 0.51165586866240 0.25582793433120 0.09944106788706 14.007 > 49 51 N 0.01165586866240 0.75582793433120 0.09944106788706 14.007 > 49 52 N 0.51165586866240 0.75582793433120 0.09944106788706 14.007 > 49 53 N 0.25582793433120 0.01165586866240 0.59944106788706 14.007 > 53 54 N 0.75582793433120 0.01165586866240 0.59944106788706 14.007 > 53 55 N 0.25582793433120 0.51165586866240 0.59944106788706 14.007 > 53 56 N 0.75582793433120 0.51165586866240 0.59944106788706 14.007 > 53 57 Si 0.41305131090885 0.32610262181770 0.54639510147588 28.085 > 57 58 Si 0.91305131090885 0.32610262181770 0.54639510147588 28.085 > 57 59 Si 0.41305131090885 0.82610262181770 0.54639510147588 28.085 > 57 60 Si 0.91305131090885 0.82610262181770 0.54639510147588 28.085 > 57 61 Si 0.08694868909115 0.41305131090885 0.04639510147588 28.085 > 61 62 Si 0.58694868909115 0.41305131090885 0.04639510147588 28.085 > 61 63 Si 0.08694868909115 0.91305131090885 0.04639510147588 28.085 > 61 64 Si 0.58694868909115 0.91305131090885 0.04639510147588 28.085 > 61 65 Si 0.32610262181770 0.41305131090885 0.04639510147588 28.085 > 65 66 Si 0.82610262181770 0.41305131090885 0.04639510147588 28.085 > 65 67 Si 0.32610262181770 0.91305131090885 0.04639510147588 28.085 > 65 68 Si 0.82610262181770 0.91305131090885 0.04639510147588 28.085 > 65 69 Si 0.17389737818230 0.08694868909115 0.54639510147588 28.085 > 69 70 Si 0.67389737818230 0.08694868909115 0.54639510147588 28.085 > 69 71 Si 0.17389737818230 0.58694868909115 0.54639510147588 28.085 > 69 72 Si 0.67389737818230 0.58694868909115 0.54639510147588 28.085 > 69 73 Si 0.41305131090885 0.08694868909115 0.54639510147588 28.085 > 73 74 Si 0.91305131090885 0.08694868909115 0.54639510147588 28.085 > 73 75 Si 0.41305131090885 0.58694868909115 0.54639510147588 28.085 > 73 76 Si 0.91305131090885 0.58694868909115 0.54639510147588 28.085 > 73 77 Si 0.08694868909115 0.17389737818230 0.04639510147588 28.085 > 77 78 Si 0.58694868909115 0.17389737818230 0.04639510147588 28.085 > 77 79 Si 0.08694868909115 0.67389737818230 0.04639510147588 28.085 > 77 80 Si 0.58694868909115 0.67389737818230 0.04639510147588 28.085 > 77 81 Si 0.00000000000000 0.00000000000000 0.81370352336047 28.085 > 81 82 Si 0.50000000000000 0.00000000000000 0.81370352336047 28.085 > 81 83 Si 0.00000000000000 0.50000000000000 0.81370352336047 28.085 > 81 84 Si 0.50000000000000 0.50000000000000 0.81370352336047 28.085 > 81 85 Si 0.00000000000000 0.00000000000000 0.31370352336047 28.085 > 85 86 Si 0.50000000000000 0.00000000000000 0.31370352336047 28.085 > 85 87 Si 0.00000000000000 0.50000000000000 0.31370352336047 28.085 > 85 88 Si 0.50000000000000 0.50000000000000 0.31370352336047 28.085 > 85 89 Y 0.16666666666667 0.33333333333333 0.73654087819174 88.906 > 89 90 Y 0.66666666666667 0.33333333333333 0.73654087819174 88.906 > 89 91 Y 0.16666666666667 0.83333333333333 0.73654087819174 88.906 > 89 92 Y 0.66666666666667 0.83333333333333 0.73654087819174 88.906 > 89 93 Y 0.33333333333333 0.16666666666667 0.23654087819174 88.906 > 93 94 Y 0.83333333333333 0.16666666666667 0.23654087819174 88.906 > 93 95 Y 0.33333333333333 0.66666666666667 0.23654087819174 88.906 > 93 96 Y 0.83333333333333 0.66666666666667 0.23654087819174 88.906 > 93 97 Ba 0.16666666666667 0.33333333333333 0.36304899957439 137.327 > 97 98 Ba 0.66666666666667 0.33333333333333 0.36304899957439 137.327 > 97 99 Ba 0.16666666666667 0.83333333333333 0.36304899957439 137.327 > 97 100 Ba 0.66666666666667 0.83333333333333 0.36304899957439 137.327 > 97 101 Ba 0.33333333333333 0.16666666666667 0.86304899957439 137.327 > 101 102 Ba 0.83333333333333 0.16666666666667 0.86304899957439 137.327 > 101 103 Ba 0.33333333333333 0.66666666666667 0.86304899957439 137.327 > 101 104 Ba 0.83333333333333 0.66666666666667 0.86304899957439 137.327 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3796496 0.0000000 0.0000000 0.0000000 5.3796497 0.0000000 0.0000000 0.0000000 5.4297384 -------------------------- Born effective charges -------------------------- 1 N -2.4759448 -0.0000000 -0.0000000 0.0000000 -2.4759448 0.0000000 -0.0000000 0.0000000 -2.8710489 2 N -2.4759448 -0.0000000 -0.0000000 0.0000000 -2.4759448 0.0000000 -0.0000000 0.0000000 -2.8710489 3 N -2.2325140 0.0000000 0.0000000 0.0000000 -3.1925746 -0.1928376 -0.0000000 -0.0148505 -3.1145387 4 N -2.9525594 0.4157184 0.1670023 0.4157184 -2.4725292 -0.0964188 0.0128609 -0.0074253 -3.1145387 5 N -2.9525594 -0.4157184 -0.1670023 -0.4157184 -2.4725292 -0.0964188 -0.0128609 -0.0074253 -3.1145387 6 N -2.9525594 -0.4157184 0.1670023 -0.4157184 -2.4725292 0.0964188 0.0128609 0.0074253 -3.1145387 7 N -2.9525594 0.4157184 -0.1670023 0.4157184 -2.4725292 0.0964188 -0.0128609 0.0074253 -3.1145387 8 N -2.2325140 0.0000000 -0.0000000 0.0000000 -3.1925746 0.1928376 0.0000000 0.0148505 -3.1145387 9 N -2.9198958 0.1279496 -0.3527076 0.1279496 -3.0676393 -0.2036358 -0.3206544 -0.1851299 -2.3967254 10 N -3.1415110 -0.0000000 0.0000000 -0.0000000 -2.8460241 -0.4072716 -0.0000000 -0.3702598 -2.3967254 11 N -2.9198958 -0.1279496 -0.3527076 -0.1279496 -3.0676393 0.2036358 -0.3206544 0.1851299 -2.3967254 12 N -2.9198958 -0.1279496 0.3527076 -0.1279496 -3.0676393 -0.2036358 0.3206544 -0.1851299 -2.3967254 13 N -2.9198958 0.1279496 0.3527076 0.1279496 -3.0676393 0.2036358 0.3206544 0.1851299 -2.3967254 14 N -3.1415110 -0.0000000 -0.0000000 -0.0000000 -2.8460241 0.4072716 0.0000000 0.3702598 -2.3967254 15 Si 3.1110644 -0.0000000 0.0000000 0.0000000 3.3579502 -0.2905738 -0.0000000 -0.3186101 3.0025757 16 Si 3.2962288 -0.1069047 0.2516443 -0.1069047 3.1727859 -0.1452869 0.2759244 -0.1593051 3.0025757 17 Si 3.2962288 0.1069047 -0.2516443 0.1069047 3.1727859 -0.1452869 -0.2759244 -0.1593051 3.0025757 18 Si 3.2962288 0.1069047 0.2516443 0.1069047 3.1727859 0.1452869 0.2759244 0.1593051 3.0025757 19 Si 3.2962288 -0.1069047 -0.2516443 -0.1069047 3.1727859 0.1452869 -0.2759244 0.1593051 3.0025757 20 Si 3.1110644 -0.0000000 -0.0000000 0.0000000 3.3579502 0.2905738 0.0000000 0.3186101 3.0025757 21 Si 3.1947378 0.0000000 -0.0000000 0.0000000 3.1947378 0.0000000 -0.0000000 0.0000000 3.4575666 22 Si 3.1947378 0.0000000 -0.0000000 0.0000000 3.1947378 0.0000000 -0.0000000 0.0000000 3.4575666 23 Y 4.0171216 0.0000000 -0.0000000 0.0000000 4.0171216 0.0000000 -0.0000000 0.0000000 4.2592816 24 Y 4.0171216 0.0000000 -0.0000000 0.0000000 4.0171216 0.0000000 -0.0000000 0.0000000 4.2592816 25 Ba 2.6794991 0.0000000 -0.0000000 -0.0000000 2.6794991 0.0000000 -0.0000000 0.0000000 2.6802658 26 Ba 2.6794991 0.0000000 -0.0000000 -0.0000000 2.6794991 0.0000000 -0.0000000 0.0000000 2.6802658 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, 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[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-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[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 89, 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[ 97, 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: -0.00000008 (xyx) -0.00000008 (xyx) -0.00000008 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (zy) 0.00000001 (zy) 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 23:55:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:55:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.048496583038322 0.000000000000000 0.000000000000000 b -3.024248291519161 5.238151695614560 0.000000000000000 c 0.000000000000000 0.000000000000000 9.863232240000000 Atomic positions (fractional): 1 N 0.00000000000000 0.00000000000000 0.62276821713437 14.007 2 N 0.00000000000000 0.00000000000000 0.12276821713437 14.007 3 N 0.15331608463318 0.30663216926636 0.87344331455006 14.007 4 N 0.84668391536682 0.15331608463318 0.37344331455006 14.007 5 N 0.30663216926636 0.15331608463318 0.37344331455006 14.007 6 N 0.69336783073364 0.84668391536682 0.87344331455006 14.007 7 N 0.15331608463318 0.84668391536682 0.87344331455006 14.007 8 N 0.84668391536682 0.69336783073364 0.37344331455006 14.007 9 N 0.97668826267520 0.48834413133760 0.59944106788706 14.007 10 N 0.48834413133760 0.97668826267520 0.09944106788706 14.007 11 N 0.48834413133760 0.51165586866240 0.09944106788706 14.007 12 N 0.51165586866240 0.48834413133760 0.59944106788706 14.007 13 N 0.02331173732481 0.51165586866240 0.09944106788706 14.007 14 N 0.51165586866240 0.02331173732481 0.59944106788706 14.007 15 Si 0.82610262181770 0.65220524363540 0.54639510147588 28.085 16 Si 0.17389737818230 0.82610262181770 0.04639510147588 28.085 17 Si 0.65220524363540 0.82610262181770 0.04639510147588 28.085 18 Si 0.34779475636460 0.17389737818230 0.54639510147588 28.085 19 Si 0.82610262181770 0.17389737818230 0.54639510147588 28.085 20 Si 0.17389737818230 0.34779475636460 0.04639510147588 28.085 21 Si 0.00000000000000 0.00000000000000 0.81370352336047 28.085 22 Si 0.00000000000000 0.00000000000000 0.31370352336047 28.085 23 Y 0.33333333333333 0.66666666666667 0.73654087819174 88.906 24 Y 0.66666666666667 0.33333333333333 0.23654087819174 88.906 25 Ba 0.33333333333333 0.66666666666667 0.36304899957439 137.327 26 Ba 0.66666666666667 0.33333333333333 0.86304899957439 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.096993166076643 0.000000000000000 0.000000000000000 b -6.048496583038322 10.476303391229120 0.000000000000000 c 0.000000000000000 0.000000000000000 9.863232240000000 Atomic positions (fractional): 1 N 0.00000000000000 0.00000000000000 0.62276821713437 14.007 > 1 2 N 0.50000000000000 0.00000000000000 0.62276821713437 14.007 > 1 3 N 0.00000000000000 0.50000000000000 0.62276821713437 14.007 > 1 4 N 0.50000000000000 0.50000000000000 0.62276821713437 14.007 > 1 5 N 0.00000000000000 0.00000000000000 0.12276821713437 14.007 > 5 6 N 0.50000000000000 0.00000000000000 0.12276821713437 14.007 > 5 7 N 0.00000000000000 0.50000000000000 0.12276821713437 14.007 > 5 8 N 0.50000000000000 0.50000000000000 0.12276821713437 14.007 > 5 9 N 0.07665804231659 0.15331608463318 0.87344331455006 14.007 > 9 10 N 0.57665804231659 0.15331608463318 0.87344331455006 14.007 > 9 11 N 0.07665804231659 0.65331608463318 0.87344331455006 14.007 > 9 12 N 0.57665804231659 0.65331608463318 0.87344331455006 14.007 > 9 13 N 0.42334195768341 0.07665804231659 0.37344331455006 14.007 > 13 14 N 0.92334195768341 0.07665804231659 0.37344331455006 14.007 > 13 15 N 0.42334195768341 0.57665804231659 0.37344331455006 14.007 > 13 16 N 0.92334195768341 0.57665804231659 0.37344331455006 14.007 > 13 17 N 0.15331608463318 0.07665804231659 0.37344331455006 14.007 > 17 18 N 0.65331608463318 0.07665804231659 0.37344331455006 14.007 > 17 19 N 0.15331608463318 0.57665804231659 0.37344331455006 14.007 > 17 20 N 0.65331608463318 0.57665804231659 0.37344331455006 14.007 > 17 21 N 0.34668391536682 0.42334195768341 0.87344331455006 14.007 > 21 22 N 0.84668391536682 0.42334195768341 0.87344331455006 14.007 > 21 23 N 0.34668391536682 0.92334195768341 0.87344331455006 14.007 > 21 24 N 0.84668391536682 0.92334195768341 0.87344331455006 14.007 > 21 25 N 0.07665804231659 0.42334195768341 0.87344331455006 14.007 > 25 26 N 0.57665804231659 0.42334195768341 0.87344331455006 14.007 > 25 27 N 0.07665804231659 0.92334195768341 0.87344331455006 14.007 > 25 28 N 0.57665804231659 0.92334195768341 0.87344331455006 14.007 > 25 29 N 0.42334195768341 0.34668391536682 0.37344331455006 14.007 > 29 30 N 0.92334195768341 0.34668391536682 0.37344331455006 14.007 > 29 31 N 0.42334195768341 0.84668391536682 0.37344331455006 14.007 > 29 32 N 0.92334195768341 0.84668391536682 0.37344331455006 14.007 > 29 33 N 0.48834413133760 0.24417206566880 0.59944106788706 14.007 > 33 34 N 0.98834413133760 0.24417206566880 0.59944106788706 14.007 > 33 35 N 0.48834413133760 0.74417206566880 0.59944106788706 14.007 > 33 36 N 0.98834413133760 0.74417206566880 0.59944106788706 14.007 > 33 37 N 0.24417206566880 0.48834413133760 0.09944106788706 14.007 > 37 38 N 0.74417206566880 0.48834413133760 0.09944106788706 14.007 > 37 39 N 0.24417206566880 0.98834413133760 0.09944106788706 14.007 > 37 40 N 0.74417206566880 0.98834413133760 0.09944106788706 14.007 > 37 41 N 0.24417206566880 0.25582793433120 0.09944106788706 14.007 > 41 42 N 0.74417206566880 0.25582793433120 0.09944106788706 14.007 > 41 43 N 0.24417206566880 0.75582793433120 0.09944106788706 14.007 > 41 44 N 0.74417206566880 0.75582793433120 0.09944106788706 14.007 > 41 45 N 0.25582793433120 0.24417206566880 0.59944106788706 14.007 > 45 46 N 0.75582793433120 0.24417206566880 0.59944106788706 14.007 > 45 47 N 0.25582793433120 0.74417206566880 0.59944106788706 14.007 > 45 48 N 0.75582793433120 0.74417206566880 0.59944106788706 14.007 > 45 49 N 0.01165586866240 0.25582793433120 0.09944106788706 14.007 > 49 50 N 0.51165586866240 0.25582793433120 0.09944106788706 14.007 > 49 51 N 0.01165586866240 0.75582793433120 0.09944106788706 14.007 > 49 52 N 0.51165586866240 0.75582793433120 0.09944106788706 14.007 > 49 53 N 0.25582793433120 0.01165586866240 0.59944106788706 14.007 > 53 54 N 0.75582793433120 0.01165586866240 0.59944106788706 14.007 > 53 55 N 0.25582793433120 0.51165586866240 0.59944106788706 14.007 > 53 56 N 0.75582793433120 0.51165586866240 0.59944106788706 14.007 > 53 57 Si 0.41305131090885 0.32610262181770 0.54639510147588 28.085 > 57 58 Si 0.91305131090885 0.32610262181770 0.54639510147588 28.085 > 57 59 Si 0.41305131090885 0.82610262181770 0.54639510147588 28.085 > 57 60 Si 0.91305131090885 0.82610262181770 0.54639510147588 28.085 > 57 61 Si 0.08694868909115 0.41305131090885 0.04639510147588 28.085 > 61 62 Si 0.58694868909115 0.41305131090885 0.04639510147588 28.085 > 61 63 Si 0.08694868909115 0.91305131090885 0.04639510147588 28.085 > 61 64 Si 0.58694868909115 0.91305131090885 0.04639510147588 28.085 > 61 65 Si 0.32610262181770 0.41305131090885 0.04639510147588 28.085 > 65 66 Si 0.82610262181770 0.41305131090885 0.04639510147588 28.085 > 65 67 Si 0.32610262181770 0.91305131090885 0.04639510147588 28.085 > 65 68 Si 0.82610262181770 0.91305131090885 0.04639510147588 28.085 > 65 69 Si 0.17389737818230 0.08694868909115 0.54639510147588 28.085 > 69 70 Si 0.67389737818230 0.08694868909115 0.54639510147588 28.085 > 69 71 Si 0.17389737818230 0.58694868909115 0.54639510147588 28.085 > 69 72 Si 0.67389737818230 0.58694868909115 0.54639510147588 28.085 > 69 73 Si 0.41305131090885 0.08694868909115 0.54639510147588 28.085 > 73 74 Si 0.91305131090885 0.08694868909115 0.54639510147588 28.085 > 73 75 Si 0.41305131090885 0.58694868909115 0.54639510147588 28.085 > 73 76 Si 0.91305131090885 0.58694868909115 0.54639510147588 28.085 > 73 77 Si 0.08694868909115 0.17389737818230 0.04639510147588 28.085 > 77 78 Si 0.58694868909115 0.17389737818230 0.04639510147588 28.085 > 77 79 Si 0.08694868909115 0.67389737818230 0.04639510147588 28.085 > 77 80 Si 0.58694868909115 0.67389737818230 0.04639510147588 28.085 > 77 81 Si 0.00000000000000 0.00000000000000 0.81370352336047 28.085 > 81 82 Si 0.50000000000000 0.00000000000000 0.81370352336047 28.085 > 81 83 Si 0.00000000000000 0.50000000000000 0.81370352336047 28.085 > 81 84 Si 0.50000000000000 0.50000000000000 0.81370352336047 28.085 > 81 85 Si 0.00000000000000 0.00000000000000 0.31370352336047 28.085 > 85 86 Si 0.50000000000000 0.00000000000000 0.31370352336047 28.085 > 85 87 Si 0.00000000000000 0.50000000000000 0.31370352336047 28.085 > 85 88 Si 0.50000000000000 0.50000000000000 0.31370352336047 28.085 > 85 89 Y 0.16666666666667 0.33333333333333 0.73654087819174 88.906 > 89 90 Y 0.66666666666667 0.33333333333333 0.73654087819174 88.906 > 89 91 Y 0.16666666666667 0.83333333333333 0.73654087819174 88.906 > 89 92 Y 0.66666666666667 0.83333333333333 0.73654087819174 88.906 > 89 93 Y 0.33333333333333 0.16666666666667 0.23654087819174 88.906 > 93 94 Y 0.83333333333333 0.16666666666667 0.23654087819174 88.906 > 93 95 Y 0.33333333333333 0.66666666666667 0.23654087819174 88.906 > 93 96 Y 0.83333333333333 0.66666666666667 0.23654087819174 88.906 > 93 97 Ba 0.16666666666667 0.33333333333333 0.36304899957439 137.327 > 97 98 Ba 0.66666666666667 0.33333333333333 0.36304899957439 137.327 > 97 99 Ba 0.16666666666667 0.83333333333333 0.36304899957439 137.327 > 97 100 Ba 0.66666666666667 0.83333333333333 0.36304899957439 137.327 > 97 101 Ba 0.33333333333333 0.16666666666667 0.86304899957439 137.327 > 101 102 Ba 0.83333333333333 0.16666666666667 0.86304899957439 137.327 > 101 103 Ba 0.33333333333333 0.66666666666667 0.86304899957439 137.327 > 101 104 Ba 0.83333333333333 0.66666666666667 0.86304899957439 137.327 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.3796496 0.0000000 0.0000000 0.0000000 5.3796497 0.0000000 0.0000000 0.0000000 5.4297384 -------------------------- Born effective charges -------------------------- 1 N -2.4759448 -0.0000000 -0.0000000 0.0000000 -2.4759448 0.0000000 -0.0000000 0.0000000 -2.8710489 2 N -2.4759448 -0.0000000 -0.0000000 0.0000000 -2.4759448 0.0000000 -0.0000000 0.0000000 -2.8710489 3 N -2.2325140 0.0000000 0.0000000 0.0000000 -3.1925746 -0.1928376 -0.0000000 -0.0148505 -3.1145387 4 N -2.9525594 0.4157184 0.1670023 0.4157184 -2.4725292 -0.0964188 0.0128609 -0.0074253 -3.1145387 5 N -2.9525594 -0.4157184 -0.1670023 -0.4157184 -2.4725292 -0.0964188 -0.0128609 -0.0074253 -3.1145387 6 N -2.9525594 -0.4157184 0.1670023 -0.4157184 -2.4725292 0.0964188 0.0128609 0.0074253 -3.1145387 7 N -2.9525594 0.4157184 -0.1670023 0.4157184 -2.4725292 0.0964188 -0.0128609 0.0074253 -3.1145387 8 N -2.2325140 0.0000000 -0.0000000 0.0000000 -3.1925746 0.1928376 0.0000000 0.0148505 -3.1145387 9 N -2.9198958 0.1279496 -0.3527076 0.1279496 -3.0676393 -0.2036358 -0.3206544 -0.1851299 -2.3967254 10 N -3.1415110 -0.0000000 0.0000000 -0.0000000 -2.8460241 -0.4072716 -0.0000000 -0.3702598 -2.3967254 11 N -2.9198958 -0.1279496 -0.3527076 -0.1279496 -3.0676393 0.2036358 -0.3206544 0.1851299 -2.3967254 12 N -2.9198958 -0.1279496 0.3527076 -0.1279496 -3.0676393 -0.2036358 0.3206544 -0.1851299 -2.3967254 13 N -2.9198958 0.1279496 0.3527076 0.1279496 -3.0676393 0.2036358 0.3206544 0.1851299 -2.3967254 14 N -3.1415110 -0.0000000 -0.0000000 -0.0000000 -2.8460241 0.4072716 0.0000000 0.3702598 -2.3967254 15 Si 3.1110644 -0.0000000 0.0000000 0.0000000 3.3579502 -0.2905738 -0.0000000 -0.3186101 3.0025757 16 Si 3.2962288 -0.1069047 0.2516443 -0.1069047 3.1727859 -0.1452869 0.2759244 -0.1593051 3.0025757 17 Si 3.2962288 0.1069047 -0.2516443 0.1069047 3.1727859 -0.1452869 -0.2759244 -0.1593051 3.0025757 18 Si 3.2962288 0.1069047 0.2516443 0.1069047 3.1727859 0.1452869 0.2759244 0.1593051 3.0025757 19 Si 3.2962288 -0.1069047 -0.2516443 -0.1069047 3.1727859 0.1452869 -0.2759244 0.1593051 3.0025757 20 Si 3.1110644 -0.0000000 -0.0000000 0.0000000 3.3579502 0.2905738 0.0000000 0.3186101 3.0025757 21 Si 3.1947378 0.0000000 -0.0000000 0.0000000 3.1947378 0.0000000 -0.0000000 0.0000000 3.4575666 22 Si 3.1947378 0.0000000 -0.0000000 0.0000000 3.1947378 0.0000000 -0.0000000 0.0000000 3.4575666 23 Y 4.0171216 0.0000000 -0.0000000 0.0000000 4.0171216 0.0000000 -0.0000000 0.0000000 4.2592816 24 Y 4.0171216 0.0000000 -0.0000000 0.0000000 4.0171216 0.0000000 -0.0000000 0.0000000 4.2592816 25 Ba 2.6794991 0.0000000 -0.0000000 -0.0000000 2.6794991 0.0000000 -0.0000000 0.0000000 2.6802658 26 Ba 2.6794991 0.0000000 -0.0000000 -0.0000000 2.6794991 0.0000000 -0.0000000 0.0000000 2.6802658 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000008 (xyx) -0.00000008 (xyx) -0.00000008 (xxy) 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 ... [ 10 10 5 ] 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: 313, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 42 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 3.017 ( 0.000 0.000 0.000) 0.000 3.017 ( 0.000 -0.000 -0.000) 0.000 3.468 ( 0.000 0.000 -0.000) 0.000 3.968 ( 0.000 -0.000 0.000) 0.000 3.968 ( 0.000 0.000 0.000) 0.000 4.047 ( 0.000 -0.000 -0.000) 0.000 4.133 ( 0.000 0.000 0.000) 0.000 4.395 ( 0.000 -0.000 -0.000) 0.000 4.395 ( 0.000 -0.000 0.000) 0.000 4.747 ( 0.000 -0.000 0.000) 0.000 5.551 ( 0.000 0.000 -0.000) 0.000 5.551 ( 0.000 0.000 -0.000) 0.000 5.903 ( -0.000 0.000 -0.000) 0.000 5.903 ( 0.000 0.000 -0.000) 0.000 6.126 ( 0.000 0.000 -0.000) 0.000 6.873 ( 0.000 0.000 -0.000) 0.000 7.469 ( 0.000 -0.000 0.000) 0.000 7.469 ( -0.000 0.000 0.000) 0.000 8.080 ( 0.000 0.000 -0.000) 0.000 8.080 ( -0.000 0.000 0.000) 0.000 8.356 ( -0.000 -0.000 0.000) 0.000 8.356 ( 0.000 -0.000 -0.000) 0.000 8.702 ( 0.000 0.000 -0.000) 0.000 9.591 ( 0.000 0.000 -0.000) 0.000 9.591 ( 0.000 -0.000 -0.000) 0.000 9.943 ( 0.000 -0.000 0.000) 0.000 9.956 ( -0.000 -0.000 0.000) 0.000 11.438 ( 0.000 0.000 0.000) 0.000 11.438 ( 0.000 0.000 -0.000) 0.000 11.584 ( -0.000 0.000 -0.000) 0.000 11.584 ( -0.000 0.000 -0.000) 0.000 12.195 ( -0.000 -0.000 0.000) 0.000 12.735 ( 0.000 0.000 0.000) 0.000 12.774 ( 0.000 -0.000 0.000) 0.000 12.774 ( 0.000 0.000 -0.000) 0.000 12.953 ( 0.000 -0.000 0.000) 0.000 12.953 ( -0.000 0.000 0.000) 0.000 14.457 ( 0.000 0.000 -0.000) 0.000 14.457 ( 0.000 -0.000 0.000) 0.000 15.045 ( 0.000 -0.000 -0.000) 0.000 15.045 ( 0.000 -0.000 0.000) 0.000 15.146 ( 0.000 -0.000 0.000) 0.000 15.546 ( -0.000 -0.000 0.000) 0.000 15.546 ( 0.000 -0.000 -0.000) 0.000 16.328 ( -0.000 0.000 0.000) 0.000 16.464 ( 0.000 -0.000 0.000) 0.000 16.464 ( 0.000 0.000 0.000) 0.000 17.190 ( 0.000 0.000 0.000) 0.000 18.220 ( -0.000 -0.000 -0.000) 0.000 19.462 ( 0.000 0.000 -0.000) 0.000 20.343 ( 0.000 -0.000 0.000) 0.000 21.680 ( 0.000 0.000 0.000) 0.000 21.680 ( 0.000 -0.000 -0.000) 0.000 21.901 ( 0.000 0.000 0.000) 0.000 21.901 ( -0.000 0.000 0.000) 0.000 22.940 ( 0.000 0.000 0.000) 0.000 23.089 ( 0.000 -0.000 0.000) 0.000 23.235 ( 0.000 -0.000 -0.000) 0.000 23.235 ( 0.000 -0.000 -0.000) 0.000 23.338 ( 0.000 0.000 0.000) 0.000 23.574 ( -0.000 0.000 0.000) 0.000 23.574 ( 0.000 -0.000 -0.000) 0.000 25.175 ( 0.000 -0.000 -0.000) 0.000 25.192 ( 0.000 -0.000 -0.000) 0.000 25.587 ( 0.000 0.000 -0.000) 0.000 26.144 ( 0.000 -0.000 -0.000) 0.000 26.144 ( 0.000 0.000 0.000) 0.000 26.491 ( 0.000 0.000 0.000) 0.000 26.491 ( 0.000 -0.000 -0.000) 0.000 27.909 ( 0.000 -0.000 0.000) 0.000 27.909 ( -0.000 0.000 -0.000) 0.000 27.972 ( 0.000 0.000 0.000) 0.000 27.972 ( 0.000 0.000 -0.000) 0.000 28.788 ( 0.000 -0.000 0.000) 0.000 30.553 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 40.168 23.191 0.000) 46.382 0.906 ( 39.739 22.944 0.000) 45.887 1.589 ( 68.018 39.270 0.000) 78.541 3.016 ( 0.168 0.097 0.000) 0.193 3.037 ( 1.764 1.018 0.000) 2.037 3.448 ( -1.531 -0.884 0.000) 1.768 3.955 ( -0.925 -0.534 0.000) 1.068 4.129 ( 0.782 0.451 0.000) 0.903 4.169 ( 3.215 1.856 0.000) 3.713 4.250 ( 16.638 9.606 0.000) 19.212 4.466 ( 6.266 3.618 0.000) 7.236 4.559 ( 12.647 7.302 0.000) 14.604 4.844 ( 7.929 4.578 0.000) 9.156 5.563 ( 1.608 0.928 0.000) 1.856 5.589 ( 2.387 1.378 0.000) 2.757 5.969 ( 5.855 3.380 0.000) 6.760 6.119 ( 1.183 0.683 0.000) 1.366 6.323 ( 1.959 1.131 0.000) 2.262 6.862 ( -0.219 -0.127 0.000) 0.253 7.426 ( -2.879 -1.662 0.000) 3.324 7.618 ( 3.829 2.210 0.000) 4.421 8.052 ( -2.830 -1.634 0.000) 3.268 8.110 ( -8.122 -4.689 0.000) 9.379 8.157 ( 1.793 1.035 0.000) 2.071 8.413 ( 4.864 2.808 0.000) 5.617 9.062 ( 23.615 13.634 0.000) 27.268 9.592 ( 0.244 0.141 0.000) 0.282 9.871 ( -4.196 -2.422 0.000) 4.845 9.972 ( 1.397 0.807 0.000) 1.613 10.027 ( 6.863 3.962 0.000) 7.924 11.377 ( -5.223 -3.016 0.000) 6.032 11.402 ( -3.108 -1.794 0.000) 3.589 11.566 ( -1.683 -0.972 0.000) 1.944 12.297 ( 7.619 4.399 0.000) 8.797 12.569 ( -9.804 -5.660 0.000) 11.321 12.639 ( -0.230 -0.133 0.000) 0.266 12.830 ( 4.996 2.884 0.000) 5.769 12.947 ( 5.690 3.285 0.000) 6.571 13.024 ( 6.288 3.630 0.000) 7.261 13.116 ( 11.147 6.436 0.000) 12.871 14.430 ( -2.407 -1.389 0.000) 2.779 14.666 ( -1.016 -0.587 0.000) 1.174 14.745 ( -16.220 -9.365 0.000) 18.729 15.028 ( -1.486 -0.858 0.000) 1.716 15.324 ( 7.317 4.224 0.000) 8.449 15.558 ( 1.040 0.600 0.000) 1.200 15.690 ( 11.115 6.417 0.000) 12.835 16.265 ( -5.424 -3.131 0.000) 6.263 16.479 ( 1.282 0.740 0.000) 1.481 16.958 ( -9.124 -5.268 0.000) 10.536 17.315 ( 5.822 3.361 0.000) 6.722 18.073 ( -12.874 -7.433 0.000) 14.865 19.432 ( -2.575 -1.487 0.000) 2.974 20.355 ( 1.229 0.710 0.000) 1.419 21.643 ( -3.274 -1.890 0.000) 3.780 21.720 ( 0.152 0.088 0.000) 0.176 21.879 ( -2.001 -1.155 0.000) 2.310 21.937 ( 2.352 1.358 0.000) 2.716 22.938 ( -11.244 -6.492 0.000) 12.984 22.939 ( -0.947 -0.546 0.000) 1.093 23.208 ( -10.243 -5.914 0.000) 11.828 23.212 ( -2.019 -1.166 0.000) 2.331 23.542 ( -2.713 -1.566 0.000) 3.132 23.547 ( -2.467 -1.424 0.000) 2.849 24.653 ( 10.114 5.839 0.000) 11.679 25.209 ( 2.971 1.715 0.000) 3.430 25.215 ( 2.064 1.192 0.000) 2.383 25.576 ( -0.078 -0.045 0.000) 0.090 26.143 ( -0.119 -0.068 0.000) 0.137 26.318 ( 14.293 8.252 0.000) 16.505 26.492 ( 0.034 0.020 0.000) 0.040 27.569 ( 0.957 0.552 0.000) 1.105 27.915 ( 0.542 0.313 0.000) 0.626 27.970 ( -0.147 -0.085 0.000) 0.170 28.026 ( 9.793 5.654 0.000) 11.308 28.825 ( 3.272 1.889 0.000) 3.778 29.854 ( -1.842 -1.063 0.000) 2.127 30.476 ( -6.800 -3.926 0.000) 7.851 ======================= Grid point 2 (3/42) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( 33.956 19.605 0.000) 39.209 1.741 ( 35.869 20.709 0.000) 41.418 2.859 ( 42.286 24.414 0.000) 48.828 3.032 ( 1.250 0.722 0.000) 1.443 3.090 ( 2.819 1.628 0.000) 3.256 3.414 ( -1.259 -0.727 0.000) 1.453 3.941 ( -0.154 -0.089 0.000) 0.178 4.171 ( 3.231 1.865 0.000) 3.731 4.365 ( 17.819 10.288 0.000) 20.575 4.533 ( 4.923 2.842 0.000) 5.684 4.761 ( 19.331 11.161 0.000) 22.322 4.841 ( 11.162 6.444 0.000) 12.889 5.076 ( 14.633 8.448 0.000) 16.897 5.567 ( -5.259 -3.036 0.000) 6.072 5.636 ( 4.628 2.672 0.000) 5.344 6.156 ( 10.863 6.272 0.000) 12.544 6.285 ( 12.187 7.036 0.000) 14.072 6.371 ( 3.977 2.296 0.000) 4.592 6.900 ( 4.188 2.418 0.000) 4.836 7.398 ( 1.434 0.828 0.000) 1.656 7.641 ( -2.641 -1.525 0.000) 3.050 7.959 ( -5.342 -3.084 0.000) 6.169 8.019 ( 4.165 2.405 0.000) 4.809 8.276 ( 5.504 3.178 0.000) 6.355 8.542 ( 6.138 3.544 0.000) 7.088 9.599 ( 0.076 0.044 0.000) 0.088 9.616 ( 22.408 12.937 0.000) 25.875 9.780 ( 0.162 0.094 0.000) 0.187 10.010 ( 1.860 1.074 0.000) 2.148 10.203 ( 8.251 4.764 0.000) 9.528 11.220 ( -8.898 -5.137 0.000) 10.274 11.318 ( -3.977 -2.296 0.000) 4.592 11.512 ( -3.104 -1.792 0.000) 3.584 12.265 ( -12.139 -7.008 0.000) 14.016 12.493 ( 2.583 1.491 0.000) 2.983 12.740 ( 9.569 5.524 0.000) 11.049 12.986 ( 8.938 5.160 0.000) 10.321 13.093 ( 8.169 4.716 0.000) 9.432 13.218 ( 10.893 6.289 0.000) 12.578 13.382 ( 12.423 7.172 0.000) 14.345 14.348 ( -17.746 -10.246 0.000) 20.492 14.352 ( -4.656 -2.688 0.000) 5.376 14.656 ( -1.688 -0.974 0.000) 1.949 14.979 ( -2.992 -1.727 0.000) 3.454 15.468 ( 5.630 3.251 0.000) 6.501 15.591 ( 1.875 1.082 0.000) 2.165 15.899 ( 2.897 1.673 0.000) 3.345 16.164 ( 1.115 0.644 0.000) 1.288 16.517 ( 1.995 1.152 0.000) 2.303 16.758 ( -8.783 -5.071 0.000) 10.142 17.417 ( 2.688 1.552 0.000) 3.104 17.693 ( -19.632 -11.335 0.000) 22.669 19.356 ( -4.047 -2.336 0.000) 4.673 20.404 ( 3.274 1.890 0.000) 3.780 21.545 ( -5.245 -3.028 0.000) 6.057 21.724 ( -0.082 -0.047 0.000) 0.095 21.817 ( -3.486 -2.012 0.000) 4.025 21.955 ( -1.606 -0.927 0.000) 1.855 22.644 ( -12.481 -7.206 0.000) 14.412 22.942 ( -0.130 -0.075 0.000) 0.150 22.955 ( -11.092 -6.404 0.000) 12.807 23.153 ( -3.178 -1.835 0.000) 3.669 23.464 ( -4.129 -2.384 0.000) 4.767 23.471 ( -4.146 -2.394 0.000) 4.788 24.894 ( 10.399 6.004 0.000) 12.008 25.279 ( 3.653 2.109 0.000) 4.218 25.301 ( 5.226 3.017 0.000) 6.035 25.626 ( 5.286 3.052 0.000) 6.104 26.137 ( -0.440 -0.254 0.000) 0.509 26.486 ( -0.728 -0.420 0.000) 0.841 26.691 ( 17.798 10.276 0.000) 20.552 27.600 ( 1.805 1.042 0.000) 2.084 27.930 ( 0.759 0.438 0.000) 0.876 27.966 ( -0.142 -0.082 0.000) 0.164 28.292 ( 13.381 7.726 0.000) 15.451 28.927 ( 5.774 3.334 0.000) 6.667 29.794 ( -3.635 -2.099 0.000) 4.198 30.270 ( -11.354 -6.555 0.000) 13.110 ======================= Grid point 3 (4/42) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.381 ( 25.130 14.509 0.000) 29.017 2.443 ( 26.876 15.517 0.000) 31.034 3.065 ( 1.588 0.917 0.000) 1.834 3.150 ( 2.304 1.330 0.000) 2.661 3.343 ( 4.686 2.705 0.000) 5.411 3.428 ( 3.811 2.200 0.000) 4.401 3.958 ( 1.943 1.122 0.000) 2.243 4.291 ( 8.141 4.700 0.000) 9.401 4.542 ( -3.588 -2.071 0.000) 4.143 4.937 ( 25.121 14.504 0.000) 29.007 5.036 ( 8.251 4.764 0.000) 9.528 5.078 ( 10.594 6.116 0.000) 12.233 5.415 ( -5.874 -3.391 0.000) 6.782 5.542 ( 23.612 13.633 0.000) 27.265 5.728 ( 3.761 2.171 0.000) 4.343 6.314 ( -3.802 -2.195 0.000) 4.390 6.417 ( 11.644 6.723 0.000) 13.446 6.698 ( 16.384 9.459 0.000) 18.919 7.051 ( 8.923 5.152 0.000) 10.304 7.510 ( 8.391 4.844 0.000) 9.689 7.605 ( 1.307 0.755 0.000) 1.509 7.833 ( -5.652 -3.263 0.000) 6.526 8.231 ( 13.375 7.722 0.000) 15.444 8.391 ( 5.698 3.290 0.000) 6.580 8.669 ( 5.271 3.043 0.000) 6.086 9.578 ( -2.302 -1.329 0.000) 2.658 9.663 ( -1.971 -1.138 0.000) 2.275 10.040 ( 0.533 0.308 0.000) 0.615 10.257 ( 25.984 15.002 0.000) 30.003 10.366 ( 6.283 3.627 0.000) 7.254 10.993 ( -11.136 -6.429 0.000) 12.859 11.245 ( -2.357 -1.361 0.000) 2.721 11.434 ( -3.756 -2.168 0.000) 4.337 11.958 ( -14.724 -8.501 0.000) 17.002 12.535 ( 1.617 0.934 0.000) 1.867 12.910 ( 3.777 2.181 0.000) 4.361 13.213 ( 11.332 6.543 0.000) 13.085 13.335 ( 11.018 6.361 0.000) 12.723 13.480 ( 12.206 7.047 0.000) 14.095 13.622 ( 7.794 4.500 0.000) 8.999 14.026 ( -6.889 -3.977 0.000) 7.955 14.226 ( -6.717 -3.878 0.000) 7.756 14.587 ( -4.704 -2.716 0.000) 5.432 14.898 ( -4.244 -2.450 0.000) 4.900 15.504 ( -4.711 -2.720 0.000) 5.439 15.637 ( 2.253 1.301 0.000) 2.602 15.848 ( -1.194 -0.689 0.000) 1.379 16.330 ( 8.371 4.833 0.000) 9.666 16.561 ( 1.847 1.067 0.000) 2.133 16.579 ( -6.685 -3.859 0.000) 7.719 17.178 ( -19.583 -11.306 0.000) 22.612 17.530 ( 1.971 1.138 0.000) 2.276 19.266 ( -3.917 -2.262 0.000) 4.523 20.496 ( 4.799 2.771 0.000) 5.541 21.427 ( -5.147 -2.972 0.000) 5.943 21.681 ( -4.885 -2.820 0.000) 5.641 21.732 ( -3.967 -2.290 0.000) 4.580 21.885 ( -2.885 -1.666 0.000) 3.331 22.440 ( -5.992 -3.460 0.000) 6.919 22.723 ( -8.952 -5.168 0.000) 10.336 22.964 ( 1.687 0.974 0.000) 1.948 23.084 ( -2.787 -1.609 0.000) 3.218 23.370 ( -5.062 -2.923 0.000) 5.845 23.372 ( -4.008 -2.314 0.000) 4.628 25.077 ( 6.069 3.504 0.000) 7.007 25.369 ( 4.234 2.445 0.000) 4.889 25.428 ( 5.942 3.430 0.000) 6.861 25.806 ( 10.164 5.868 0.000) 11.737 26.123 ( -0.799 -0.462 0.000) 0.923 26.456 ( -1.981 -1.144 0.000) 2.287 27.048 ( 13.823 7.981 0.000) 15.961 27.645 ( 2.165 1.250 0.000) 2.500 27.943 ( 0.299 0.173 0.000) 0.346 27.967 ( 0.276 0.159 0.000) 0.319 28.581 ( 12.279 7.089 0.000) 14.178 29.071 ( 7.116 4.109 0.000) 8.217 29.695 ( -5.312 -3.067 0.000) 6.133 30.001 ( -12.408 -7.164 0.000) 14.328 ======================= Grid point 4 (5/42) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.814 ( 13.784 7.958 0.000) 15.916 2.895 ( 14.010 8.089 0.000) 16.177 3.092 ( 0.597 0.345 0.000) 0.689 3.175 ( -0.148 -0.085 0.000) 0.171 3.385 ( 1.748 1.009 0.000) 2.018 3.467 ( -0.511 -0.295 0.000) 0.590 4.040 ( 5.720 3.302 0.000) 6.605 4.403 ( -8.259 -4.768 0.000) 9.537 4.535 ( 13.409 7.742 0.000) 15.483 5.102 ( -5.595 -3.230 0.000) 6.461 5.129 ( 0.844 0.487 0.000) 0.975 5.278 ( 7.440 4.295 0.000) 8.590 5.558 ( 12.201 7.044 0.000) 14.089 5.705 ( -1.354 -0.782 0.000) 1.563 6.080 ( 19.509 11.264 0.000) 22.527 6.192 ( -6.054 -3.495 0.000) 6.990 6.606 ( 4.186 2.417 0.000) 4.833 6.972 ( 8.540 4.930 0.000) 9.861 7.215 ( 4.063 2.346 0.000) 4.692 7.692 ( 2.606 1.505 0.000) 3.010 7.700 ( 5.691 3.286 0.000) 6.571 7.753 ( 2.655 1.533 0.000) 3.065 8.546 ( 13.274 7.664 0.000) 15.328 8.574 ( 10.795 6.233 0.000) 12.466 8.772 ( 4.001 2.310 0.000) 4.621 9.498 ( -4.404 -2.543 0.000) 5.085 9.651 ( 0.720 0.416 0.000) 0.832 10.035 ( -0.684 -0.395 0.000) 0.790 10.475 ( 3.562 2.057 0.000) 4.114 10.569 ( -6.131 -3.540 0.000) 7.080 10.934 ( 13.602 7.853 0.000) 15.706 11.217 ( -0.419 -0.242 0.000) 0.484 11.357 ( -2.945 -1.700 0.000) 3.401 11.656 ( -11.475 -6.625 0.000) 13.251 12.569 ( 1.581 0.913 0.000) 1.825 12.905 ( -4.352 -2.512 0.000) 5.025 13.311 ( -8.471 -4.890 0.000) 9.781 13.469 ( 11.325 6.539 0.000) 13.077 13.715 ( 7.870 4.544 0.000) 9.088 13.815 ( 9.590 5.537 0.000) 11.073 14.066 ( -7.232 -4.175 0.000) 8.351 14.186 ( 15.904 9.182 0.000) 18.365 14.474 ( -3.794 -2.191 0.000) 4.381 14.802 ( -3.980 -2.298 0.000) 4.595 15.267 ( -15.421 -8.903 0.000) 17.807 15.683 ( 1.659 0.958 0.000) 1.915 15.858 ( 0.175 0.101 0.000) 0.202 16.356 ( -3.427 -1.979 0.000) 3.957 16.585 ( 5.385 3.109 0.000) 6.218 16.593 ( 1.032 0.596 0.000) 1.191 16.835 ( -10.546 -6.089 0.000) 12.178 17.570 ( 1.241 0.716 0.000) 1.433 19.194 ( -2.339 -1.351 0.000) 2.701 20.597 ( 3.841 2.217 0.000) 4.435 21.333 ( -3.142 -1.814 0.000) 3.628 21.538 ( -6.146 -3.549 0.000) 7.097 21.655 ( -2.734 -1.579 0.000) 3.157 21.857 ( -0.367 -0.212 0.000) 0.424 22.356 ( -2.157 -1.245 0.000) 2.491 22.572 ( -4.582 -2.646 0.000) 5.291 23.022 ( 3.550 2.049 0.000) 4.099 23.037 ( -1.402 -0.809 0.000) 1.619 23.249 ( -5.762 -3.326 0.000) 6.653 23.297 ( -2.520 -1.455 0.000) 2.909 25.171 ( 2.686 1.550 0.000) 3.101 25.453 ( 3.124 1.803 0.000) 3.607 25.545 ( 4.144 2.393 0.000) 4.786 26.018 ( 7.772 4.487 0.000) 8.974 26.106 ( -0.560 -0.323 0.000) 0.646 26.406 ( -2.271 -1.311 0.000) 2.623 27.281 ( 7.110 4.105 0.000) 8.209 27.688 ( 1.553 0.897 0.000) 1.794 27.945 ( -0.060 -0.035 0.000) 0.069 27.976 ( 0.388 0.224 0.000) 0.448 28.813 ( 8.248 4.762 0.000) 9.524 29.234 ( 7.586 4.380 0.000) 8.760 29.561 ( -6.756 -3.900 0.000) 7.801 29.755 ( -9.064 -5.233 0.000) 10.466 ======================= Grid point 5 (6/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.974 ( 0.000 0.000 0.000) 0.000 3.062 ( 0.000 0.000 0.000) 0.000 3.091 ( 0.000 0.000 0.000) 0.000 3.156 ( 0.000 0.000 0.000) 0.000 3.422 ( -0.000 -0.000 0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 4.199 ( 0.000 0.000 0.000) 0.000 4.214 ( -0.000 -0.000 0.000) 0.000 4.781 ( 0.000 0.000 0.000) 0.000 4.927 ( 0.000 0.000 0.000) 0.000 5.161 ( 0.000 0.000 0.000) 0.000 5.372 ( 0.000 0.000 0.000) 0.000 5.676 ( 0.000 0.000 0.000) 0.000 5.690 ( 0.000 0.000 0.000) 0.000 6.113 ( 0.000 0.000 0.000) 0.000 6.341 ( 0.000 0.000 0.000) 0.000 6.616 ( 0.000 0.000 0.000) 0.000 7.072 ( 0.000 0.000 0.000) 0.000 7.244 ( 0.000 0.000 0.000) 0.000 7.679 ( 0.000 0.000 0.000) 0.000 7.772 ( 0.000 0.000 0.000) 0.000 7.836 ( 0.000 0.000 0.000) 0.000 8.716 ( 0.000 0.000 0.000) 0.000 8.733 ( 0.000 0.000 0.000) 0.000 8.824 ( 0.000 0.000 0.000) 0.000 9.436 ( 0.000 0.000 0.000) 0.000 9.671 ( 0.000 0.000 0.000) 0.000 10.025 ( 0.000 0.000 0.000) 0.000 10.423 ( 0.000 0.000 0.000) 0.000 10.516 ( 0.000 0.000 0.000) 0.000 11.156 ( 0.000 0.000 0.000) 0.000 11.215 ( 0.000 0.000 0.000) 0.000 11.321 ( 0.000 0.000 0.000) 0.000 11.514 ( 0.000 0.000 0.000) 0.000 12.599 ( 0.000 0.000 0.000) 0.000 12.802 ( 0.000 0.000 0.000) 0.000 13.215 ( -0.000 -0.000 0.000) 0.000 13.646 ( 0.000 0.000 0.000) 0.000 13.771 ( 0.000 0.000 0.000) 0.000 13.931 ( 0.000 0.000 0.000) 0.000 13.975 ( 0.000 0.000 0.000) 0.000 14.340 ( 0.000 0.000 0.000) 0.000 14.578 ( 0.000 0.000 0.000) 0.000 14.752 ( 0.000 0.000 0.000) 0.000 14.972 ( 0.000 0.000 0.000) 0.000 15.702 ( 0.000 0.000 0.000) 0.000 15.852 ( 0.000 0.000 0.000) 0.000 16.320 ( 0.000 0.000 0.000) 0.000 16.605 ( 0.000 0.000 0.000) 0.000 16.685 ( -0.000 -0.000 0.000) 0.000 16.691 ( 0.000 0.000 0.000) 0.000 17.583 ( 0.000 0.000 0.000) 0.000 19.168 ( 0.000 0.000 0.000) 0.000 20.643 ( 0.000 0.000 0.000) 0.000 21.297 ( 0.000 0.000 0.000) 0.000 21.465 ( 0.000 0.000 0.000) 0.000 21.623 ( 0.000 0.000 0.000) 0.000 21.853 ( 0.000 0.000 0.000) 0.000 22.333 ( 0.000 0.000 0.000) 0.000 22.522 ( 0.000 0.000 0.000) 0.000 23.022 ( 0.000 0.000 0.000) 0.000 23.106 ( -0.000 -0.000 0.000) 0.000 23.139 ( 0.000 0.000 0.000) 0.000 23.268 ( 0.000 0.000 0.000) 0.000 25.200 ( 0.000 0.000 0.000) 0.000 25.491 ( 0.000 0.000 0.000) 0.000 25.593 ( 0.000 0.000 0.000) 0.000 26.101 ( 0.000 0.000 0.000) 0.000 26.109 ( 0.000 0.000 0.000) 0.000 26.376 ( 0.000 0.000 0.000) 0.000 27.359 ( 0.000 0.000 0.000) 0.000 27.706 ( 0.000 0.000 0.000) 0.000 27.944 ( 0.000 0.000 0.000) 0.000 27.980 ( 0.000 0.000 0.000) 0.000 28.913 ( 0.000 0.000 0.000) 0.000 29.399 ( 0.000 0.000 0.000) 0.000 29.405 ( -0.000 -0.000 0.000) 0.000 29.645 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/42) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( 21.554 37.332 0.000) 43.107 1.535 ( 21.288 36.873 0.000) 42.577 2.572 ( 29.988 51.941 0.000) 59.976 3.025 ( 0.570 0.987 0.000) 1.140 3.073 ( 1.529 2.648 0.000) 3.058 3.421 ( -0.978 -1.693 0.000) 1.955 3.962 ( 0.404 0.699 0.000) 0.807 4.153 ( 1.361 2.357 0.000) 2.721 4.244 ( 5.832 10.102 0.000) 11.664 4.542 ( 8.031 13.910 0.000) 16.062 4.667 ( 11.063 19.161 0.000) 22.126 4.721 ( 4.648 8.051 0.000) 9.296 5.016 ( 7.532 13.045 0.000) 15.064 5.561 ( -2.029 -3.515 0.000) 4.059 5.653 ( 3.884 6.727 0.000) 7.768 6.067 ( 4.199 7.273 0.000) 8.398 6.209 ( 5.735 9.934 0.000) 11.471 6.356 ( 0.937 1.623 0.000) 1.874 6.882 ( 1.774 3.072 0.000) 3.548 7.425 ( 1.664 2.883 0.000) 3.329 7.681 ( 2.009 3.480 0.000) 4.018 7.889 ( -7.319 -12.677 0.000) 14.639 7.991 ( -2.497 -4.325 0.000) 4.994 8.236 ( 3.213 5.565 0.000) 6.426 8.598 ( 7.586 13.140 0.000) 15.173 9.423 ( 11.532 19.974 0.000) 23.064 9.651 ( 4.281 7.414 0.000) 8.561 9.761 ( -4.585 -7.941 0.000) 9.170 9.999 ( 1.023 1.771 0.000) 2.045 10.159 ( 5.219 9.040 0.000) 10.439 11.280 ( -4.074 -7.057 0.000) 8.148 11.333 ( -2.846 -4.929 0.000) 5.692 11.531 ( -1.496 -2.591 0.000) 2.992 12.397 ( -6.320 -10.947 0.000) 12.641 12.442 ( 4.939 8.554 0.000) 9.878 12.652 ( 1.249 2.163 0.000) 2.497 12.981 ( 5.979 10.357 0.000) 11.959 13.039 ( 3.457 5.987 0.000) 6.914 13.071 ( 3.882 6.723 0.000) 7.763 13.360 ( 8.575 14.852 0.000) 17.149 14.366 ( -3.695 -6.399 0.000) 7.389 14.454 ( -9.163 -15.871 0.000) 18.326 14.670 ( -0.202 -0.349 0.000) 0.403 15.028 ( -1.469 -2.545 0.000) 2.938 15.383 ( 2.236 3.873 0.000) 4.472 15.587 ( 1.137 1.970 0.000) 2.275 15.888 ( 7.129 12.348 0.000) 14.258 16.158 ( -4.078 -7.063 0.000) 8.156 16.519 ( 1.925 3.333 0.000) 3.849 16.807 ( -5.358 -9.280 0.000) 10.715 17.395 ( 2.429 4.206 0.000) 4.857 17.803 ( -11.484 -19.891 0.000) 22.968 19.379 ( -2.227 -3.857 0.000) 4.453 20.385 ( 1.433 2.482 0.000) 2.866 21.618 ( -0.936 -1.622 0.000) 1.873 21.710 ( -0.384 -0.665 0.000) 0.768 21.862 ( -2.912 -5.043 0.000) 5.823 21.919 ( 0.453 0.784 0.000) 0.906 22.703 ( -7.726 -13.382 0.000) 15.452 22.940 ( 0.092 0.160 0.000) 0.184 23.023 ( -6.829 -11.829 0.000) 13.659 23.226 ( -1.069 -1.852 0.000) 2.138 23.439 ( -3.667 -6.352 0.000) 7.335 23.498 ( -2.273 -3.937 0.000) 4.546 24.825 ( 6.310 10.929 0.000) 12.620 25.259 ( 1.893 3.279 0.000) 3.787 25.272 ( 2.754 4.770 0.000) 5.508 25.596 ( 1.647 2.852 0.000) 3.294 26.172 ( 1.022 1.770 0.000) 2.044 26.474 ( 1.358 2.351 0.000) 2.715 26.588 ( 8.576 14.855 0.000) 17.153 27.578 ( 0.300 0.519 0.000) 0.599 27.934 ( 0.811 1.405 0.000) 1.623 27.970 ( 0.076 0.131 0.000) 0.151 28.214 ( 7.497 12.985 0.000) 14.994 28.894 ( 2.932 5.079 0.000) 5.864 29.811 ( -2.005 -3.473 0.000) 4.011 30.334 ( -6.051 -10.481 0.000) 12.102 ======================= Grid point 13 (8/42) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( 20.542 26.870 0.000) 33.823 2.216 ( 23.248 26.658 0.000) 35.372 3.053 ( 1.248 1.416 0.000) 1.888 3.131 ( 2.081 2.508 0.000) 3.259 3.267 ( 12.512 14.337 0.000) 19.029 3.395 ( 0.280 -1.102 0.000) 1.137 3.983 ( -0.204 4.174 0.000) 4.179 4.227 ( 4.447 4.192 0.000) 6.111 4.616 ( 5.938 13.620 0.000) 14.858 4.722 ( 13.486 19.347 0.000) 23.584 4.868 ( 10.540 -1.458 0.000) 10.641 5.096 ( 8.358 22.282 0.000) 23.798 5.326 ( 14.906 11.460 0.000) 18.802 5.453 ( -2.459 -4.126 0.000) 4.803 5.802 ( 0.877 13.821 0.000) 13.849 6.273 ( 10.787 5.974 0.000) 12.331 6.354 ( -0.811 1.070 0.000) 1.342 6.484 ( 15.156 7.700 0.000) 17.000 6.988 ( 4.829 6.061 0.000) 7.749 7.547 ( 0.451 14.487 0.000) 14.494 7.598 ( -5.696 -4.679 0.000) 7.372 7.878 ( 12.409 -8.145 0.000) 14.844 7.930 ( 2.808 -0.531 0.000) 2.858 8.333 ( 2.972 3.269 0.000) 4.418 8.835 ( 0.749 20.424 0.000) 20.438 9.578 ( -4.226 -6.415 0.000) 7.682 9.641 ( 3.406 -1.487 0.000) 3.717 10.016 ( 15.899 15.995 0.000) 22.553 10.034 ( 4.708 4.286 0.000) 6.366 10.337 ( 5.269 8.669 0.000) 10.145 11.108 ( -8.828 -6.239 0.000) 10.810 11.242 ( -1.502 -5.257 0.000) 5.467 11.468 ( -2.930 -2.719 0.000) 3.998 12.141 ( -13.513 -6.663 0.000) 15.067 12.569 ( 0.430 6.320 0.000) 6.335 12.765 ( 10.474 0.676 0.000) 10.496 13.106 ( 5.400 0.469 0.000) 5.421 13.205 ( 9.734 4.420 0.000) 10.691 13.325 ( 10.722 12.995 0.000) 16.848 13.643 ( 6.971 15.688 0.000) 17.167 14.111 ( -9.135 -11.061 0.000) 14.346 14.272 ( -5.273 -6.355 0.000) 8.258 14.613 ( -4.671 -6.033 0.000) 7.630 14.947 ( -3.425 -1.910 0.000) 3.922 15.460 ( 3.574 -1.204 0.000) 3.771 15.636 ( 2.403 2.473 0.000) 3.449 15.963 ( -9.471 4.460 0.000) 10.469 16.181 ( 12.226 1.386 0.000) 12.305 16.588 ( -1.285 4.049 0.000) 4.248 16.634 ( -3.806 -5.562 0.000) 6.739 17.346 ( -16.901 -16.788 0.000) 23.822 17.481 ( 2.994 -1.993 0.000) 3.597 19.294 ( -3.182 -4.011 0.000) 5.120 20.450 ( 3.303 2.729 0.000) 4.285 21.553 ( -7.730 3.138 0.000) 8.343 21.687 ( -2.618 -4.580 0.000) 5.275 21.742 ( -0.206 -6.306 0.000) 6.310 21.928 ( -1.444 0.441 0.000) 1.510 22.491 ( -5.591 -7.014 0.000) 8.969 22.797 ( -7.806 -8.930 0.000) 11.860 22.949 ( 0.655 0.344 0.000) 0.740 23.122 ( -5.577 -3.827 0.000) 6.764 23.333 ( -0.479 -9.631 0.000) 9.643 23.422 ( -3.251 -2.509 0.000) 4.106 25.024 ( 6.092 7.307 0.000) 9.513 25.334 ( 3.155 3.452 0.000) 4.677 25.383 ( 4.497 5.367 0.000) 7.002 25.702 ( 6.776 4.606 0.000) 8.193 26.196 ( -2.160 5.412 0.000) 5.828 26.488 ( -0.730 1.040 0.000) 1.271 26.914 ( 12.499 12.273 0.000) 17.517 27.594 ( 2.159 -1.373 0.000) 2.558 27.963 ( 0.179 2.644 0.000) 2.650 27.975 ( -0.071 1.091 0.000) 1.093 28.481 ( 9.887 11.275 0.000) 14.996 29.010 ( 5.051 5.068 0.000) 7.155 29.724 ( -3.437 -5.171 0.000) 6.209 30.097 ( -9.472 -11.178 0.000) 14.652 ======================= Grid point 14 (9/42) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.695 ( 13.967 16.324 0.000) 21.484 2.751 ( 16.088 15.418 0.000) 22.283 3.086 ( 1.035 1.215 0.000) 1.596 3.176 ( 0.771 1.278 0.000) 1.492 3.369 ( 0.646 0.416 0.000) 0.769 3.442 ( 2.192 -1.031 0.000) 2.423 4.047 ( 1.348 7.842 0.000) 7.957 4.391 ( 8.298 5.692 0.000) 10.062 4.583 ( -8.736 6.257 0.000) 10.746 5.022 ( 8.447 -1.039 0.000) 8.511 5.165 ( -2.025 0.391 0.000) 2.062 5.299 ( 7.030 11.753 0.000) 13.695 5.427 ( 7.817 13.865 0.000) 15.917 5.775 ( 8.007 11.445 0.000) 13.967 5.961 ( 6.232 18.100 0.000) 19.143 6.268 ( -4.811 -0.848 0.000) 4.885 6.551 ( 9.467 7.278 0.000) 11.941 6.810 ( 15.276 3.386 0.000) 15.646 7.111 ( 5.907 0.169 0.000) 5.909 7.488 ( 2.714 -9.372 0.000) 9.757 7.727 ( 3.331 10.747 0.000) 11.251 7.925 ( -2.819 12.902 0.000) 13.206 8.180 ( 20.427 -5.558 0.000) 21.169 8.426 ( 7.170 3.081 0.000) 7.804 9.012 ( -3.581 22.360 0.000) 22.645 9.444 ( -0.001 -11.873 0.000) 11.873 9.667 ( -0.612 1.200 0.000) 1.347 10.045 ( -0.412 0.831 0.000) 0.927 10.439 ( 7.391 5.174 0.000) 9.022 10.545 ( 11.625 11.398 0.000) 16.281 10.907 ( -6.584 -1.303 0.000) 6.712 11.195 ( 0.865 -3.494 0.000) 3.600 11.388 ( -3.542 -2.542 0.000) 4.360 11.848 ( -15.166 -2.944 0.000) 15.449 12.614 ( -1.954 7.038 0.000) 7.304 12.910 ( 3.662 -0.091 0.000) 3.663 13.231 ( 11.904 -2.247 0.000) 12.115 13.410 ( 3.354 -3.790 0.000) 5.061 13.448 ( 6.580 -5.224 0.000) 8.402 13.858 ( 3.507 14.687 0.000) 15.100 14.085 ( -1.457 -6.500 0.000) 6.662 14.129 ( 3.638 10.415 0.000) 11.032 14.412 ( -3.592 -16.130 0.000) 16.526 14.907 ( -3.537 4.187 0.000) 5.481 15.421 ( -6.994 -2.882 0.000) 7.564 15.701 ( 1.274 3.592 0.000) 3.811 15.880 ( -4.274 3.831 0.000) 5.739 16.357 ( 3.060 -2.107 0.000) 3.716 16.459 ( 0.620 -5.978 0.000) 6.010 16.677 ( -0.764 5.773 0.000) 5.823 16.936 ( -11.957 -11.247 0.000) 16.415 17.528 ( 3.097 -1.125 0.000) 3.295 19.209 ( -2.420 -3.555 0.000) 4.300 20.534 ( 4.349 0.797 0.000) 4.421 21.440 ( -8.214 2.387 0.000) 8.553 21.575 ( -3.213 -3.679 0.000) 4.884 21.706 ( -2.433 -1.898 0.000) 3.085 21.900 ( -2.737 3.163 0.000) 4.183 22.380 ( -2.791 -2.627 0.000) 3.833 22.607 ( -5.765 -6.873 0.000) 8.971 22.958 ( 1.078 -2.656 0.000) 2.866 23.039 ( 0.813 -3.116 0.000) 3.221 23.240 ( 0.222 -8.741 0.000) 8.744 23.334 ( -4.813 -1.957 0.000) 5.196 25.151 ( 2.625 4.459 0.000) 5.174 25.421 ( 3.372 2.766 0.000) 4.362 25.508 ( 4.253 4.736 0.000) 6.365 25.877 ( 9.611 1.164 0.000) 9.682 26.207 ( -4.306 8.186 0.000) 9.250 26.476 ( -3.017 3.409 0.000) 4.552 27.190 ( 9.284 6.622 0.000) 11.404 27.620 ( 3.552 -3.267 0.000) 4.826 27.982 ( -1.008 3.116 0.000) 3.275 27.993 ( -0.386 2.829 0.000) 2.855 28.733 ( 8.666 8.382 0.000) 12.056 29.150 ( 6.605 3.720 0.000) 7.581 29.601 ( -4.506 -6.577 0.000) 7.972 29.835 ( -9.110 -9.859 0.000) 13.424 ======================= Grid point 15 (10/42) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.960 ( 4.762 6.514 0.000) 8.069 3.035 ( 6.195 6.191 0.000) 8.758 3.102 ( -0.397 0.762 0.000) 0.859 3.173 ( -1.609 -0.197 0.000) 1.621 3.394 ( 2.188 -0.318 0.000) 2.211 3.432 ( -0.166 -2.973 0.000) 2.978 4.179 ( 3.818 9.697 0.000) 10.422 4.376 ( -11.122 2.659 0.000) 11.435 4.712 ( 10.274 9.939 0.000) 14.295 4.983 ( -8.242 -7.407 0.000) 11.081 5.130 ( 3.116 -0.461 0.000) 3.150 5.447 ( -0.617 8.183 0.000) 8.206 5.675 ( 4.262 10.494 0.000) 11.327 5.809 ( -9.292 9.040 0.000) 12.964 6.126 ( -1.941 -0.449 0.000) 1.992 6.363 ( 5.756 15.440 0.000) 16.478 6.676 ( -1.757 4.894 0.000) 5.200 7.003 ( 6.826 -1.641 0.000) 7.021 7.193 ( 5.066 -3.111 0.000) 5.945 7.458 ( 6.258 -12.907 0.000) 14.344 7.858 ( 1.250 6.796 0.000) 6.910 7.995 ( -6.233 14.853 0.000) 16.108 8.368 ( 13.692 -13.975 0.000) 19.564 8.631 ( 10.232 0.047 0.000) 10.232 9.144 ( -6.592 21.094 0.000) 22.100 9.358 ( 3.279 -11.086 0.000) 11.561 9.668 ( -0.109 1.148 0.000) 1.153 10.038 ( -1.587 1.691 0.000) 2.319 10.494 ( -4.192 0.889 0.000) 4.285 10.571 ( -4.457 3.726 0.000) 5.809 11.059 ( 10.040 2.987 0.000) 10.475 11.210 ( 3.745 0.349 0.000) 3.762 11.306 ( -3.239 -3.200 0.000) 4.553 11.634 ( -9.628 3.788 0.000) 10.346 12.650 ( -1.999 7.485 0.000) 7.747 12.862 ( -6.396 -0.740 0.000) 6.438 13.230 ( -3.573 -3.076 0.000) 4.714 13.483 ( 14.597 -3.213 0.000) 14.946 13.625 ( 14.184 -8.155 0.000) 16.361 13.851 ( -5.751 -15.427 0.000) 16.464 14.034 ( 1.901 7.480 0.000) 7.717 14.166 ( 2.266 -17.695 0.000) 17.839 14.554 ( 12.593 18.337 0.000) 22.245 14.877 ( -7.504 6.160 0.000) 9.708 15.189 ( -16.749 2.112 0.000) 16.881 15.745 ( -1.329 5.488 0.000) 5.646 15.863 ( -1.484 0.886 0.000) 1.729 16.263 ( -0.416 -6.692 0.000) 6.705 16.535 ( 6.602 -3.787 0.000) 7.611 16.634 ( 0.245 -9.133 0.000) 9.136 16.815 ( -5.899 10.267 0.000) 11.841 17.556 ( 2.040 -2.097 0.000) 2.925 19.156 ( -0.249 -2.535 0.000) 2.547 20.593 ( 3.446 -2.591 0.000) 4.312 21.357 ( -4.260 2.763 0.000) 5.078 21.525 ( -3.759 4.763 0.000) 6.067 21.635 ( -2.550 -1.582 0.000) 3.001 21.902 ( -2.459 5.180 0.000) 5.734 22.336 ( -0.767 -0.781 0.000) 1.095 22.491 ( -0.295 -6.091 0.000) 6.099 22.943 ( 2.404 -5.304 0.000) 5.823 23.069 ( 5.012 -3.995 0.000) 6.409 23.183 ( -0.781 -1.814 0.000) 1.974 23.240 ( -2.994 -2.489 0.000) 3.894 25.205 ( 0.052 2.540 0.000) 2.540 25.484 ( 1.532 1.187 0.000) 1.938 25.594 ( 1.344 2.659 0.000) 2.979 26.001 ( 6.972 -5.060 0.000) 8.615 26.210 ( -5.671 9.676 0.000) 11.215 26.464 ( -3.921 6.250 0.000) 7.378 27.337 ( 3.468 1.768 0.000) 3.893 27.642 ( 3.486 -4.751 0.000) 5.892 27.994 ( -1.923 4.206 0.000) 4.625 28.007 ( -1.317 2.917 0.000) 3.200 28.904 ( 3.520 4.574 0.000) 5.772 29.298 ( 8.047 1.822 0.000) 8.251 29.454 ( -5.335 -6.877 0.000) 8.704 29.645 ( -3.383 -5.992 0.000) 6.881 ======================= Grid point 23 (11/42) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.661 ( 11.724 20.307 0.000) 23.449 2.686 ( 12.226 21.176 0.000) 24.451 3.083 ( 0.950 1.646 0.000) 1.900 3.175 ( 1.100 1.905 0.000) 2.199 3.372 ( -0.416 -0.721 0.000) 0.832 3.407 ( 1.033 1.789 0.000) 2.065 4.085 ( 3.622 6.274 0.000) 7.244 4.348 ( 5.068 8.778 0.000) 10.137 4.774 ( -1.163 -2.014 0.000) 2.325 4.864 ( 4.423 7.662 0.000) 8.847 5.196 ( 13.049 22.601 0.000) 26.097 5.235 ( -5.047 -8.742 0.000) 10.094 5.577 ( 13.548 23.466 0.000) 27.096 5.636 ( 8.982 15.557 0.000) 17.964 6.086 ( 6.371 11.035 0.000) 12.742 6.363 ( 1.726 2.990 0.000) 3.452 6.407 ( 4.530 7.847 0.000) 9.061 6.668 ( 7.019 12.157 0.000) 14.037 7.075 ( 1.241 2.150 0.000) 2.483 7.428 ( -6.258 -10.839 0.000) 12.515 7.781 ( 1.578 2.733 0.000) 3.156 7.907 ( 9.193 15.923 0.000) 18.387 8.044 ( 6.454 11.179 0.000) 12.909 8.386 ( 1.260 2.183 0.000) 2.520 9.171 ( 7.711 13.356 0.000) 15.423 9.370 ( -6.818 -11.809 0.000) 13.636 9.675 ( 1.262 2.185 0.000) 2.523 10.058 ( 1.328 2.299 0.000) 2.655 10.356 ( 7.818 13.540 0.000) 15.635 10.520 ( 6.505 11.267 0.000) 13.010 10.984 ( -3.828 -6.631 0.000) 7.657 11.154 ( -1.611 -2.791 0.000) 3.223 11.410 ( -1.939 -3.359 0.000) 3.879 11.993 ( -5.023 -8.701 0.000) 10.047 12.700 ( 3.659 6.338 0.000) 7.318 12.831 ( 3.612 6.256 0.000) 7.224 13.119 ( 1.052 1.822 0.000) 2.103 13.232 ( 0.512 0.887 0.000) 1.025 13.468 ( -2.369 -4.104 0.000) 4.739 13.916 ( 6.632 11.487 0.000) 13.264 14.049 ( -1.315 -2.278 0.000) 2.630 14.164 ( 3.197 5.537 0.000) 6.394 14.356 ( -11.018 -19.083 0.000) 22.036 14.958 ( 1.678 2.906 0.000) 3.356 15.453 ( -0.254 -0.440 0.000) 0.509 15.689 ( 2.120 3.671 0.000) 4.239 16.020 ( 0.286 0.495 0.000) 0.572 16.236 ( 2.571 4.454 0.000) 5.143 16.461 ( -5.108 -8.847 0.000) 10.216 16.705 ( 0.090 0.156 0.000) 0.180 16.994 ( -7.401 -12.819 0.000) 14.803 17.485 ( 0.288 0.499 0.000) 0.576 19.211 ( -2.537 -4.394 0.000) 5.074 20.498 ( 1.167 2.021 0.000) 2.333 21.536 ( -4.438 -7.686 0.000) 8.875 21.641 ( 2.126 3.682 0.000) 4.252 21.656 ( -1.325 -2.294 0.000) 2.649 21.951 ( 0.627 1.087 0.000) 1.255 22.391 ( -2.147 -3.718 0.000) 4.293 22.633 ( -4.778 -8.275 0.000) 9.555 22.947 ( -0.620 -1.073 0.000) 1.239 22.984 ( -5.212 -9.027 0.000) 10.423 23.183 ( -2.665 -4.616 0.000) 5.330 23.368 ( -1.950 -3.378 0.000) 3.900 25.159 ( 3.661 6.342 0.000) 7.323 25.403 ( 2.042 3.536 0.000) 4.083 25.496 ( 3.514 6.087 0.000) 7.029 25.792 ( 2.558 4.430 0.000) 5.115 26.303 ( 3.014 5.221 0.000) 6.029 26.523 ( 1.342 2.325 0.000) 2.684 27.136 ( 6.029 10.443 0.000) 12.059 27.565 ( -0.763 -1.322 0.000) 1.526 28.006 ( 1.158 2.007 0.000) 2.317 28.018 ( 1.620 2.805 0.000) 3.239 28.699 ( 6.432 11.140 0.000) 12.863 29.109 ( 2.929 5.074 0.000) 5.859 29.603 ( -4.165 -7.213 0.000) 8.329 29.864 ( -7.278 -12.606 0.000) 14.556 ======================= Grid point 24 (12/42) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.954 ( 5.869 10.409 0.000) 11.949 2.996 ( 7.329 9.820 0.000) 12.253 3.111 ( 0.535 1.319 0.000) 1.424 3.193 ( -0.531 0.358 0.000) 0.641 3.364 ( 0.455 -0.810 0.000) 0.929 3.401 ( -0.115 -2.745 0.000) 2.748 4.218 ( 3.359 8.910 0.000) 9.522 4.527 ( 1.859 8.832 0.000) 9.026 4.710 ( -1.933 4.128 0.000) 4.558 5.004 ( 2.334 0.115 0.000) 2.337 5.086 ( -1.910 -4.051 0.000) 4.479 5.445 ( 3.573 2.000 0.000) 4.095 5.845 ( -0.889 23.972 0.000) 23.988 6.026 ( 5.231 14.035 0.000) 14.978 6.179 ( -2.040 6.734 0.000) 7.036 6.431 ( 1.776 15.939 0.000) 16.037 6.657 ( 12.684 2.585 0.000) 12.945 6.876 ( 5.566 3.452 0.000) 6.549 7.087 ( 1.409 -2.174 0.000) 2.591 7.280 ( 1.599 -9.517 0.000) 9.650 7.868 ( 5.541 4.395 0.000) 7.072 8.133 ( 4.940 1.294 0.000) 5.106 8.219 ( -3.413 12.651 0.000) 13.103 8.465 ( 8.353 -0.005 0.000) 8.353 9.180 ( -0.051 -14.447 0.000) 14.447 9.358 ( 1.173 13.062 0.000) 13.115 9.693 ( -0.808 1.007 0.000) 1.291 10.119 ( -0.990 8.159 0.000) 8.219 10.503 ( 3.748 1.387 0.000) 3.997 10.670 ( -2.695 1.194 0.000) 2.947 10.960 ( 5.751 5.937 0.000) 8.266 11.147 ( 2.377 -0.511 0.000) 2.432 11.340 ( -3.165 -2.703 0.000) 4.162 11.833 ( -8.687 0.946 0.000) 8.739 12.792 ( -2.429 11.311 0.000) 11.569 12.949 ( -0.021 4.656 0.000) 4.656 13.180 ( 8.803 -2.550 0.000) 9.165 13.272 ( 2.081 -8.120 0.000) 8.383 13.330 ( 4.337 -6.386 0.000) 7.720 13.825 ( -9.788 -16.520 0.000) 19.202 13.920 ( -3.689 -20.808 0.000) 21.133 14.138 ( 0.593 4.717 0.000) 4.754 14.533 ( 13.511 22.314 0.000) 26.085 15.011 ( -1.316 4.971 0.000) 5.142 15.410 ( -6.152 1.460 0.000) 6.322 15.781 ( 3.402 5.643 0.000) 6.589 15.985 ( -7.775 6.319 0.000) 10.019 16.259 ( -5.469 -6.742 0.000) 8.682 16.347 ( 7.112 -7.379 0.000) 10.249 16.525 ( -3.114 -15.534 0.000) 15.843 16.994 ( -0.751 11.626 0.000) 11.650 17.490 ( 1.778 -3.054 0.000) 3.534 19.138 ( -1.372 -3.553 0.000) 3.809 20.522 ( 1.644 -1.776 0.000) 2.420 21.433 ( -2.906 -0.770 0.000) 3.006 21.599 ( -1.705 -1.012 0.000) 1.983 21.720 ( -2.481 8.430 0.000) 8.787 21.979 ( 0.761 4.325 0.000) 4.391 22.341 ( -1.010 -1.515 0.000) 1.820 22.465 ( -6.120 -7.927 0.000) 10.015 22.853 ( 2.259 -10.009 0.000) 10.261 22.910 ( 0.748 -7.340 0.000) 7.378 23.157 ( 1.185 0.468 0.000) 1.274 23.294 ( -3.523 -2.317 0.000) 4.217 25.252 ( 0.320 6.062 0.000) 6.070 25.463 ( 2.180 1.358 0.000) 2.568 25.599 ( 2.306 4.606 0.000) 5.151 25.855 ( 4.095 -3.091 0.000) 5.131 26.386 ( -1.764 9.533 0.000) 9.694 26.563 ( -0.814 4.645 0.000) 4.716 27.295 ( 4.304 4.291 0.000) 6.078 27.548 ( 1.617 -3.721 0.000) 4.057 28.046 ( 0.217 3.643 0.000) 3.650 28.062 ( -0.205 3.567 0.000) 3.573 28.891 ( 5.120 8.111 0.000) 9.592 29.200 ( 4.436 1.236 0.000) 4.605 29.460 ( -4.226 -7.563 0.000) 8.664 29.643 ( -5.484 -9.589 0.000) 11.046 ======================= Grid point 25 (13/42) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.054 ( -2.016 3.492 0.000) 4.032 3.119 ( -0.602 1.042 0.000) 1.204 3.120 ( -1.251 2.168 0.000) 2.503 3.172 ( -0.221 0.383 0.000) 0.442 3.373 ( 1.296 -2.245 0.000) 2.593 3.374 ( 1.070 -1.853 0.000) 2.140 4.316 ( -2.366 4.098 0.000) 4.732 4.519 ( -6.138 10.631 0.000) 12.275 4.821 ( 2.809 -4.865 0.000) 5.617 4.919 ( -3.785 6.556 0.000) 7.570 5.109 ( 1.184 -2.050 0.000) 2.367 5.460 ( 2.320 -4.018 0.000) 4.640 6.013 ( -7.803 13.516 0.000) 15.606 6.033 ( -11.454 19.839 0.000) 22.908 6.191 ( -4.612 7.989 0.000) 9.225 6.623 ( -5.022 8.699 0.000) 10.045 6.758 ( -1.551 2.686 0.000) 3.101 6.912 ( 4.108 -7.115 0.000) 8.216 7.093 ( 4.620 -8.003 0.000) 9.241 7.268 ( 2.988 -5.176 0.000) 5.977 7.985 ( -3.358 5.816 0.000) 6.716 8.120 ( 5.513 -9.549 0.000) 11.027 8.240 ( -5.540 9.596 0.000) 11.080 8.552 ( 3.951 -6.843 0.000) 7.902 9.110 ( 7.679 -13.301 0.000) 15.358 9.451 ( -6.017 10.422 0.000) 12.034 9.684 ( -0.044 0.076 0.000) 0.088 10.153 ( -6.002 10.396 0.000) 12.004 10.547 ( -1.695 2.937 0.000) 3.391 10.603 ( 0.836 -1.448 0.000) 1.672 11.071 ( -0.222 0.385 0.000) 0.444 11.223 ( 0.571 -0.989 0.000) 1.142 11.254 ( 0.592 -1.026 0.000) 1.185 11.760 ( -4.800 8.314 0.000) 9.600 12.845 ( -6.994 12.114 0.000) 13.989 12.911 ( -3.695 6.399 0.000) 7.389 13.190 ( 0.823 -1.426 0.000) 1.647 13.379 ( 4.948 -8.571 0.000) 9.897 13.441 ( 9.189 -15.916 0.000) 18.378 13.508 ( 5.896 -10.211 0.000) 11.791 13.762 ( 10.977 -19.013 0.000) 21.954 14.180 ( -2.737 4.740 0.000) 5.473 14.852 ( -4.823 8.354 0.000) 9.646 14.976 ( -3.456 5.986 0.000) 6.912 15.328 ( -5.983 10.362 0.000) 11.965 15.892 ( -1.701 2.947 0.000) 3.403 15.900 ( -5.452 9.443 0.000) 10.904 16.150 ( 2.390 -4.139 0.000) 4.780 16.390 ( 7.821 -13.547 0.000) 15.642 16.420 ( 5.061 -8.767 0.000) 10.123 17.052 ( -7.151 12.386 0.000) 14.302 17.489 ( 2.842 -4.923 0.000) 5.685 19.108 ( 1.221 -2.115 0.000) 2.442 20.525 ( 2.027 -3.511 0.000) 4.054 21.410 ( -1.714 2.969 0.000) 3.429 21.581 ( 1.730 -2.997 0.000) 3.460 21.730 ( -8.037 13.921 0.000) 16.075 22.033 ( -4.076 7.060 0.000) 8.152 22.326 ( 0.201 -0.349 0.000) 0.403 22.347 ( 4.606 -7.978 0.000) 9.212 22.847 ( 8.527 -14.770 0.000) 17.055 22.861 ( 1.727 -2.991 0.000) 3.454 23.196 ( 0.005 -0.009 0.000) 0.010 23.228 ( -0.781 1.353 0.000) 1.562 25.284 ( -3.197 5.537 0.000) 6.394 25.490 ( 0.478 -0.828 0.000) 0.956 25.643 ( -1.439 2.492 0.000) 2.877 25.872 ( 4.204 -7.281 0.000) 8.407 26.418 ( -6.040 10.462 0.000) 12.081 26.579 ( -2.640 4.572 0.000) 5.279 27.353 ( -0.056 0.097 0.000) 0.112 27.545 ( 2.678 -4.639 0.000) 5.356 28.071 ( -1.959 3.394 0.000) 3.919 28.074 ( -1.998 3.461 0.000) 3.996 28.985 ( -2.258 3.910 0.000) 4.515 29.265 ( 3.428 -5.938 0.000) 6.857 29.359 ( 0.805 -1.394 0.000) 1.609 29.542 ( 2.447 -4.238 0.000) 4.893 ======================= Grid point 35 (14/42) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.094 ( 2.400 4.157 0.000) 4.800 3.125 ( 2.166 3.752 0.000) 4.332 3.133 ( 0.649 1.125 0.000) 1.299 3.183 ( -0.849 -1.470 0.000) 1.698 3.346 ( -0.382 -0.661 0.000) 0.763 3.355 ( -0.953 -1.651 0.000) 1.906 4.355 ( 2.650 4.589 0.000) 5.299 4.695 ( 2.816 4.878 0.000) 5.633 4.703 ( -0.424 -0.734 0.000) 0.847 5.027 ( -0.011 -0.020 0.000) 0.023 5.054 ( 0.542 0.940 0.000) 1.085 5.406 ( -1.948 -3.375 0.000) 3.897 6.176 ( 5.465 9.465 0.000) 10.930 6.199 ( 2.324 4.026 0.000) 4.649 6.434 ( 7.295 12.635 0.000) 14.589 6.669 ( 3.387 5.867 0.000) 6.775 6.709 ( 5.459 9.454 0.000) 10.917 6.830 ( -4.342 -7.520 0.000) 8.684 6.988 ( -5.462 -9.460 0.000) 10.924 7.246 ( 2.089 3.618 0.000) 4.178 7.967 ( 3.976 6.886 0.000) 7.952 8.102 ( -2.864 -4.960 0.000) 5.728 8.375 ( 1.454 2.518 0.000) 2.908 8.438 ( -0.484 -0.838 0.000) 0.967 8.953 ( -4.271 -7.397 0.000) 8.541 9.549 ( 4.420 7.656 0.000) 8.841 9.679 ( -1.561 -2.705 0.000) 3.123 10.322 ( 5.916 10.248 0.000) 11.833 10.507 ( -0.181 -0.314 0.000) 0.363 10.605 ( -3.607 -6.248 0.000) 7.215 11.096 ( 3.979 6.892 0.000) 7.958 11.171 ( 1.424 2.466 0.000) 2.847 11.266 ( -3.166 -5.483 0.000) 6.332 11.867 ( 0.997 1.727 0.000) 1.994 13.022 ( 5.765 9.985 0.000) 11.530 13.077 ( 3.635 6.296 0.000) 7.270 13.149 ( 1.073 1.858 0.000) 2.146 13.159 ( -1.548 -2.681 0.000) 3.096 13.247 ( -0.363 -0.629 0.000) 0.727 13.461 ( -11.482 -19.887 0.000) 22.964 13.536 ( -8.248 -14.285 0.000) 16.495 14.226 ( 1.431 2.478 0.000) 2.861 14.905 ( 8.104 14.036 0.000) 16.207 15.054 ( -0.608 -1.053 0.000) 1.215 15.464 ( 1.881 3.257 0.000) 3.761 15.916 ( 4.230 7.327 0.000) 8.460 16.076 ( 0.045 0.078 0.000) 0.090 16.127 ( -4.541 -7.865 0.000) 9.081 16.177 ( -1.623 -2.811 0.000) 3.246 16.295 ( -4.635 -8.028 0.000) 9.270 17.209 ( 5.419 9.386 0.000) 10.838 17.407 ( -3.076 -5.327 0.000) 6.151 19.086 ( -0.888 -1.537 0.000) 1.775 20.488 ( -0.694 -1.201 0.000) 1.387 21.453 ( 1.357 2.350 0.000) 2.713 21.537 ( -2.095 -3.628 0.000) 4.189 21.952 ( 6.573 11.385 0.000) 13.147 22.053 ( 2.687 4.654 0.000) 5.375 22.285 ( -6.608 -11.446 0.000) 13.216 22.319 ( -0.451 -0.781 0.000) 0.902 22.653 ( -3.805 -6.590 0.000) 7.609 22.834 ( -1.066 -1.847 0.000) 2.132 23.192 ( 1.383 2.395 0.000) 2.766 23.246 ( -1.442 -2.497 0.000) 2.884 25.366 ( 2.908 5.037 0.000) 5.816 25.462 ( -0.838 -1.452 0.000) 1.677 25.680 ( 2.094 3.626 0.000) 4.187 25.780 ( -2.296 -3.977 0.000) 4.593 26.540 ( 3.341 5.786 0.000) 6.681 26.616 ( 0.189 0.328 0.000) 0.378 27.351 ( 0.864 1.496 0.000) 1.728 27.494 ( -0.920 -1.594 0.000) 1.840 28.106 ( 1.204 2.085 0.000) 2.408 28.112 ( 0.813 1.407 0.000) 1.625 29.037 ( 3.859 6.685 0.000) 7.719 29.180 ( -2.048 -3.547 0.000) 4.096 29.352 ( -1.619 -2.804 0.000) 3.238 29.499 ( -2.621 -4.540 0.000) 5.242 ======================= Grid point 109 (15/42) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 0.000 0.000 45.534) 45.534 0.953 ( 0.000 0.000 45.534) 45.534 1.729 ( 0.000 0.000 79.845) 79.845 2.887 ( 0.000 0.000 -12.940) 12.940 2.887 ( 0.000 -0.000 -12.940) 12.940 3.476 ( -0.000 -0.000 0.480) 0.480 3.991 ( -0.000 0.000 2.344) 2.344 3.991 ( -0.000 0.000 2.344) 2.344 4.118 ( 0.000 0.000 6.715) 6.715 4.341 ( 0.000 0.000 -5.288) 5.288 4.341 ( 0.000 0.000 -5.288) 5.288 4.372 ( 0.000 -0.000 4.684) 4.684 4.684 ( 0.000 0.000 -6.063) 6.063 5.546 ( 0.000 0.000 0.438) 0.438 5.546 ( 0.000 0.000 0.438) 0.438 5.852 ( 0.000 0.000 -4.758) 4.758 5.852 ( 0.000 -0.000 -4.758) 4.758 6.012 ( 0.000 0.000 -13.155) 13.155 7.479 ( 0.000 0.000 -0.996) 0.996 7.524 ( 0.000 -0.000 5.202) 5.202 7.524 ( 0.000 0.000 5.202) 5.202 8.002 ( 0.000 0.000 -6.424) 6.424 8.002 ( 0.000 0.000 -6.424) 6.424 8.288 ( 0.000 -0.000 -33.389) 33.389 8.527 ( 0.000 -0.000 14.701) 14.701 8.527 ( 0.000 -0.000 14.701) 14.701 9.498 ( 0.000 0.000 -8.965) 8.965 9.498 ( 0.000 -0.000 -8.965) 8.965 9.944 ( 0.000 0.000 0.157) 0.157 9.955 ( -0.000 0.000 -0.080) 0.080 11.453 ( 0.000 -0.000 1.393) 1.393 11.453 ( -0.000 0.000 1.393) 1.393 11.572 ( -0.000 0.000 -1.233) 1.233 11.572 ( 0.000 0.000 -1.233) 1.233 12.587 ( 0.000 -0.000 32.908) 32.908 12.804 ( 0.000 0.000 2.739) 2.739 12.804 ( 0.000 0.000 2.739) 2.739 12.948 ( 0.000 -0.000 -0.551) 0.551 12.948 ( 0.000 0.000 -0.551) 0.551 13.847 ( -0.000 0.000 -1.989) 1.989 14.491 ( -0.000 -0.000 3.334) 3.334 14.491 ( 0.000 0.000 3.334) 3.334 14.938 ( -0.000 -0.000 -8.594) 8.594 14.938 ( -0.000 -0.000 -8.594) 8.594 15.157 ( -0.000 0.000 1.715) 1.715 15.672 ( 0.000 0.000 10.509) 10.509 15.672 ( 0.000 0.000 10.509) 10.509 16.163 ( 0.000 0.000 -25.528) 25.528 16.386 ( 0.000 0.000 -7.493) 7.493 16.386 ( 0.000 0.000 -7.493) 7.493 17.589 ( 0.000 -0.000 13.904) 13.904 18.177 ( 0.000 0.000 -4.146) 4.146 20.347 ( 0.000 -0.000 2.215) 2.215 20.364 ( -0.000 -0.000 1.793) 1.793 21.710 ( 0.000 0.000 2.780) 2.780 21.710 ( 0.000 0.000 2.780) 2.780 21.888 ( -0.000 0.000 -1.331) 1.331 21.888 ( 0.000 0.000 -1.331) 1.331 23.080 ( 0.000 -0.000 -0.636) 0.636 23.261 ( 0.000 0.000 2.510) 2.510 23.261 ( 0.000 0.000 2.510) 2.510 23.266 ( -0.000 0.000 -5.970) 5.970 23.535 ( -0.000 0.000 -3.647) 3.647 23.535 ( 0.000 0.000 -3.647) 3.647 24.830 ( 0.000 0.000 10.436) 10.436 25.177 ( 0.000 -0.000 0.151) 0.151 25.190 ( -0.000 -0.000 -0.151) 0.151 25.522 ( 0.000 0.000 -6.248) 6.248 26.177 ( 0.000 -0.000 3.153) 3.153 26.177 ( -0.000 0.000 3.153) 3.153 26.457 ( 0.000 0.000 -3.215) 3.215 26.457 ( 0.000 -0.000 -3.215) 3.215 27.917 ( -0.000 0.000 0.788) 0.788 27.917 ( 0.000 0.000 0.788) 0.788 27.968 ( 0.000 0.000 -0.342) 0.342 27.968 ( 0.000 0.000 -0.342) 0.342 30.577 ( 0.000 0.000 2.296) 2.296 30.772 ( 0.000 0.000 -2.097) 2.097 ======================= Grid point 110 (16/42) ======================= q-point: ( 0.10 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( 26.178 15.114 31.693) 43.796 1.427 ( 26.912 15.538 35.603) 47.257 2.166 ( 39.548 22.833 50.664) 68.207 2.907 ( 1.770 1.022 -10.995) 11.183 2.936 ( 3.911 2.258 -10.051) 11.019 3.462 ( -1.133 -0.654 0.956) 1.621 3.980 ( -0.729 -0.421 2.559) 2.693 4.043 ( 3.585 2.070 -0.112) 4.141 4.279 ( 11.473 6.624 1.279) 13.309 4.349 ( 1.350 0.779 9.803) 9.926 4.431 ( 9.704 5.603 -1.895) 11.365 4.479 ( 10.864 6.273 -7.344) 14.537 4.796 ( 9.276 5.355 -4.692) 11.693 5.567 ( 2.274 1.313 1.202) 2.888 5.572 ( 1.230 0.710 -0.901) 1.682 5.916 ( 5.644 3.259 -5.057) 8.249 6.026 ( 4.083 2.358 -10.676) 11.671 6.085 ( 12.893 7.444 -11.044) 18.537 7.118 ( -13.243 -7.646 11.104) 18.898 7.476 ( -3.399 -1.962 4.870) 6.255 7.667 ( 2.418 1.396 4.157) 5.008 7.936 ( -5.323 -3.073 -12.557) 13.981 7.964 ( -3.339 -1.928 -7.107) 8.086 8.226 ( 2.051 1.184 -5.086) 5.611 8.587 ( 4.865 2.809 14.722) 15.758 8.836 ( 20.394 11.774 -8.578) 25.062 9.513 ( 1.226 0.708 -7.847) 7.974 9.636 ( 4.432 2.559 -15.966) 16.767 9.974 ( 1.672 0.965 0.244) 1.946 10.014 ( 5.794 3.345 -1.043) 6.771 11.418 ( -3.015 -1.741 1.517) 3.798 11.431 ( -2.122 -1.225 3.897) 4.604 11.551 ( -1.880 -1.085 -1.445) 2.608 11.851 ( 14.141 8.164 -19.382) 25.343 12.641 ( 3.456 1.995 27.653) 27.940 12.862 ( 5.113 2.952 2.851) 6.556 12.873 ( 5.939 3.429 5.120) 8.558 12.975 ( 1.995 1.152 -0.094) 2.305 13.017 ( 6.123 3.535 -0.724) 7.107 13.535 ( -13.534 -7.814 14.617) 21.398 14.466 ( -2.194 -1.267 3.555) 4.366 14.621 ( 3.910 2.257 -1.252) 4.685 14.706 ( -14.325 -8.271 -2.797) 16.776 14.924 ( -1.293 -0.747 -8.511) 8.641 15.287 ( 6.965 4.021 -2.066) 8.304 15.681 ( 0.865 0.500 10.440) 10.487 15.791 ( 9.615 5.551 8.961) 14.267 16.052 ( -5.277 -3.046 -18.737) 19.702 16.400 ( 1.223 0.706 -7.562) 7.692 16.697 ( 15.466 8.930 -21.996) 28.333 17.426 ( -11.425 -6.596 15.652) 20.470 18.035 ( -12.487 -7.209 -3.691) 14.884 19.921 ( -21.832 -12.605 23.065) 34.169 20.357 ( -0.403 -0.233 -0.084) 0.473 21.674 ( -3.211 -1.854 2.862) 4.683 21.744 ( 0.730 0.422 2.466) 2.606 21.864 ( -2.162 -1.248 -1.501) 2.913 21.918 ( 2.523 1.457 -1.539) 3.295 22.863 ( -13.241 -7.645 -3.817) 15.758 22.913 ( -11.733 -6.774 -3.908) 14.101 23.238 ( -2.023 -1.168 2.490) 3.414 23.321 ( -5.496 -3.173 6.853) 9.340 23.505 ( -2.581 -1.490 -3.510) 4.605 23.545 ( -0.754 -0.436 -0.604) 1.060 24.845 ( 5.805 3.351 14.158) 15.665 25.209 ( 2.862 1.652 0.035) 3.305 25.214 ( 2.134 1.232 -0.075) 2.465 25.520 ( 0.586 0.339 -5.420) 5.462 26.176 ( -0.090 -0.052 3.190) 3.191 26.351 ( 14.327 8.271 3.297) 16.868 26.458 ( 0.032 0.019 -3.225) 3.225 27.103 ( 25.038 14.456 -30.730) 42.192 27.923 ( 0.469 0.271 0.708) 0.891 27.967 ( -0.086 -0.049 -0.273) 0.290 28.035 ( 9.918 5.726 0.922) 11.490 28.226 ( 20.249 11.691 -13.327) 26.912 30.428 ( -20.671 -11.934 16.273) 28.888 30.495 ( -7.211 -4.163 1.781) 8.514 ======================= Grid point 111 (17/42) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.924 ( 28.276 16.325 17.824) 37.199 2.019 ( 26.912 15.537 23.796) 39.140 2.962 ( 3.014 1.740 -7.104) 7.911 3.020 ( 15.563 8.985 3.422) 18.294 3.050 ( 19.147 11.055 6.484) 23.040 3.436 ( -1.017 -0.587 1.744) 2.103 3.974 ( 0.343 0.198 3.325) 3.349 4.134 ( 4.628 2.672 -0.337) 5.354 4.445 ( 4.220 2.437 -7.652) 9.072 4.549 ( 19.139 11.050 15.622) 27.064 4.726 ( 9.839 5.680 -10.731) 15.628 4.815 ( 20.043 11.572 4.264) 23.534 5.058 ( 15.235 8.796 -1.762) 17.680 5.534 ( -4.352 -2.513 -2.727) 5.718 5.655 ( 5.332 3.078 2.436) 6.621 6.094 ( 10.266 5.927 -5.947) 13.262 6.241 ( 12.693 7.328 -4.546) 15.345 6.343 ( 12.299 7.101 -2.930) 14.500 6.968 ( -0.969 -0.559 5.905) 6.010 7.428 ( 0.184 0.106 3.230) 3.237 7.602 ( -6.148 -3.550 -3.528) 7.928 7.867 ( -5.034 -2.907 -7.459) 9.456 7.954 ( 7.042 4.065 -4.410) 9.250 8.331 ( 5.865 3.386 0.216) 6.776 8.710 ( 5.724 3.305 14.340) 15.790 9.326 ( 22.752 13.136 -18.308) 32.021 9.542 ( 1.112 0.642 -5.857) 5.996 9.673 ( 1.114 0.643 -9.281) 9.370 10.019 ( 2.091 1.208 0.887) 2.573 10.166 ( 7.189 4.151 -3.193) 8.894 11.336 ( -3.978 -2.297 1.655) 4.883 11.351 ( -5.288 -3.053 9.112) 10.968 11.492 ( -3.334 -1.925 -1.898) 4.292 11.998 ( -0.585 -0.338 -16.690) 16.704 12.665 ( -1.827 -1.055 13.048) 13.217 12.929 ( -0.393 -0.227 8.989) 9.001 13.022 ( 9.172 5.296 3.205) 11.066 13.140 ( 13.153 7.594 7.191) 16.804 13.206 ( 10.668 6.159 -1.143) 12.371 13.470 ( 5.730 3.308 6.492) 9.269 14.347 ( -16.184 -9.344 1.096) 18.719 14.395 ( -4.312 -2.490 4.134) 6.472 14.665 ( -0.646 -0.373 0.741) 1.051 14.880 ( -2.716 -1.568 -8.303) 8.876 15.424 ( 4.668 2.695 -3.143) 6.240 15.709 ( 1.591 0.919 10.232) 10.396 15.902 ( -3.866 -2.232 -8.246) 9.376 16.072 ( 10.782 6.225 0.909) 12.483 16.436 ( 1.932 1.115 -7.705) 8.021 16.854 ( -2.838 -1.639 -1.863) 3.770 17.256 ( -1.169 -0.675 -4.209) 4.420 17.662 ( -19.999 -11.546 -2.864) 23.269 19.586 ( -10.109 -5.837 17.977) 21.434 20.360 ( 0.891 0.514 -4.473) 4.590 21.578 ( -5.194 -2.999 3.020) 6.716 21.734 ( -1.501 -0.867 1.331) 2.185 21.797 ( -3.754 -2.167 -1.963) 4.758 21.944 ( -1.186 -0.685 -1.494) 2.027 22.582 ( -11.078 -6.396 -4.620) 13.600 22.750 ( -4.227 -2.440 -8.452) 9.760 23.161 ( -7.460 -4.307 10.002) 13.200 23.178 ( -3.145 -1.816 2.501) 4.410 23.431 ( -3.916 -2.261 -3.160) 5.516 23.486 ( -4.234 -2.445 0.668) 4.935 25.026 ( 8.842 5.105 11.085) 15.070 25.281 ( 3.784 2.184 0.145) 4.371 25.298 ( 5.049 2.915 -0.271) 5.836 25.584 ( 5.663 3.269 -4.136) 7.737 26.171 ( -0.450 -0.260 3.218) 3.260 26.453 ( -0.685 -0.395 -3.194) 3.290 26.723 ( 17.682 10.209 3.339) 20.688 27.415 ( 8.090 4.671 -16.125) 18.636 27.936 ( 0.663 0.383 0.518) 0.924 27.965 ( -0.065 -0.037 -0.113) 0.136 28.306 ( 13.576 7.838 1.348) 15.734 28.648 ( 16.166 9.333 -15.435) 24.222 30.055 ( -13.353 -7.709 14.729) 21.323 30.279 ( -11.799 -6.812 0.761) 13.645 ======================= Grid point 112 (18/42) ======================= q-point: ( 0.30 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.484 ( 21.689 12.522 9.322) 26.723 2.570 ( 21.899 12.644 11.569) 27.808 3.029 ( 2.862 1.652 -3.672) 4.940 3.121 ( 3.337 1.927 -2.776) 4.750 3.377 ( 3.146 1.816 2.957) 4.684 3.447 ( 2.936 1.695 1.649) 3.770 4.003 ( 2.500 1.443 4.456) 5.309 4.260 ( 7.358 4.248 -1.125) 8.570 4.477 ( -1.420 -0.820 -5.977) 6.198 4.869 ( 3.744 2.162 -12.754) 13.467 5.105 ( 22.741 13.130 11.816) 28.795 5.141 ( 10.858 6.269 5.611) 13.736 5.443 ( -1.433 -0.827 2.043) 2.628 5.512 ( 23.081 13.326 -3.114) 26.833 5.759 ( 3.302 1.906 3.704) 5.316 6.336 ( 10.460 6.039 -7.776) 14.365 6.368 ( 0.760 0.439 5.086) 5.161 6.716 ( 16.924 9.771 1.073) 19.571 7.045 ( 6.691 3.863 0.140) 7.727 7.511 ( 7.182 4.147 0.545) 8.311 7.521 ( -0.034 -0.020 -6.999) 6.999 7.764 ( -3.855 -2.226 -5.618) 7.167 8.180 ( 13.013 7.513 -1.978) 15.156 8.484 ( 9.015 5.205 3.823) 11.089 8.825 ( 4.623 2.669 13.551) 14.565 9.547 ( -0.975 -0.563 -3.499) 3.676 9.628 ( 2.940 1.698 -4.040) 5.278 9.898 ( 20.004 11.549 -22.898) 32.525 10.050 ( 0.403 0.233 1.101) 1.195 10.305 ( 5.116 2.954 -5.449) 8.036 11.203 ( -7.616 -4.397 13.113) 15.789 11.261 ( -2.530 -1.460 1.461) 3.266 11.411 ( -3.747 -2.163 -2.109) 4.813 11.858 ( -10.821 -6.247 -8.705) 15.228 12.624 ( -0.718 -0.415 6.713) 6.764 12.919 ( -1.133 -0.654 -0.072) 1.310 13.254 ( 11.570 6.680 3.664) 13.853 13.431 ( 9.054 5.227 8.218) 13.298 13.465 ( 12.106 6.989 -1.493) 14.058 13.656 ( 9.164 5.291 2.739) 10.930 14.055 ( -6.329 -3.654 4.647) 8.660 14.277 ( -6.344 -3.663 4.894) 8.810 14.609 ( -4.215 -2.433 1.313) 5.041 14.805 ( -4.060 -2.344 -8.124) 9.380 15.429 ( -4.975 -2.873 -4.548) 7.327 15.749 ( 1.935 1.117 9.886) 10.136 15.864 ( 1.370 0.791 -4.092) 4.387 16.285 ( 6.050 3.493 1.661) 7.181 16.479 ( 1.835 1.060 -7.793) 8.076 16.705 ( -6.184 -3.571 8.143) 10.830 17.141 ( -17.190 -9.925 -3.940) 20.237 17.383 ( 1.724 0.996 -11.426) 11.599 19.420 ( -5.591 -3.228 13.837) 15.270 20.397 ( 2.272 1.312 -9.517) 9.872 21.460 ( -5.163 -2.981 3.088) 6.714 21.662 ( -5.255 -3.034 -0.725) 6.111 21.706 ( -4.205 -2.428 -2.496) 5.459 21.881 ( -3.096 -1.788 -1.807) 4.006 22.421 ( -3.937 -2.273 -0.650) 4.593 22.670 ( -3.507 -2.025 -4.095) 5.759 23.037 ( -3.179 -1.835 6.307) 7.297 23.111 ( -2.769 -1.599 2.537) 4.081 23.343 ( -3.767 -2.175 -2.699) 5.119 23.373 ( -5.843 -3.373 -0.405) 6.759 25.192 ( 5.942 3.430 10.153) 12.254 25.373 ( 4.390 2.535 0.458) 5.090 25.421 ( 5.769 3.331 -0.648) 6.693 25.763 ( 9.699 5.600 -4.282) 11.990 26.156 ( -0.909 -0.525 3.096) 3.269 26.425 ( -1.863 -1.076 -3.029) 3.715 27.076 ( 13.626 7.867 2.918) 16.002 27.552 ( 4.860 2.806 -8.455) 10.148 27.948 ( 0.299 0.172 0.394) 0.524 27.967 ( 0.259 0.149 -0.025) 0.300 28.599 ( 12.484 7.208 1.867) 14.536 28.947 ( 11.574 6.682 -9.130) 16.185 29.807 ( -9.834 -5.678 7.909) 13.838 30.002 ( -12.678 -7.320 0.004) 14.640 ======================= Grid point 113 (19/42) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.856 ( 11.715 6.764 3.781) 14.046 2.945 ( 11.705 6.758 4.513) 14.249 3.078 ( 1.349 0.779 -1.467) 2.140 3.167 ( 0.688 0.397 -0.897) 1.199 3.406 ( 1.321 0.763 1.947) 2.473 3.477 ( -0.421 -0.243 0.828) 0.960 4.091 ( 5.556 3.208 4.812) 8.019 4.392 ( -5.907 -3.410 -1.380) 6.959 4.467 ( 10.912 6.300 -4.620) 13.420 4.886 ( -2.133 -1.231 -13.599) 13.820 5.263 ( -1.396 -0.806 7.102) 7.283 5.349 ( 7.899 4.560 6.702) 11.318 5.600 ( 8.176 4.720 1.208) 9.517 5.755 ( -1.284 -0.741 5.237) 5.443 5.995 ( 17.397 10.044 -7.904) 21.588 6.349 ( -1.352 -0.781 15.046) 15.127 6.495 ( 2.945 1.701 -10.400) 10.942 6.984 ( 7.684 4.436 1.257) 8.961 7.175 ( 3.253 1.878 -3.411) 5.073 7.585 ( 4.123 2.380 -10.337) 11.381 7.673 ( 3.305 1.908 -1.150) 3.985 7.738 ( 4.075 2.352 -1.378) 4.903 8.525 ( 17.431 10.064 2.580) 20.292 8.728 ( 10.986 6.343 8.302) 15.160 8.913 ( 3.310 1.911 12.507) 13.077 9.497 ( -3.207 -1.852 -0.693) 3.768 9.673 ( 1.831 1.057 1.828) 2.795 10.040 ( -0.935 -0.540 0.669) 1.270 10.246 ( 8.149 4.705 -23.021) 24.870 10.388 ( 2.465 1.423 -7.953) 8.447 11.076 ( -1.757 -1.014 8.788) 9.019 11.228 ( -0.602 -0.347 1.049) 1.258 11.338 ( -2.648 -1.529 -1.701) 3.499 11.593 ( -11.422 -6.595 -5.932) 14.462 12.636 ( 1.462 0.844 4.163) 4.492 12.857 ( -4.596 -2.653 -4.037) 6.668 13.386 ( -7.969 -4.601 7.894) 12.124 13.513 ( 11.361 6.559 3.838) 13.668 13.702 ( 8.189 4.728 -1.307) 9.545 13.841 ( 6.881 3.973 0.847) 7.990 14.123 ( -7.075 -4.085 5.610) 9.910 14.216 ( 16.094 9.292 3.333) 18.881 14.504 ( -4.340 -2.505 2.197) 5.472 14.711 ( -4.026 -2.324 -8.226) 9.449 15.235 ( -11.846 -6.839 -0.700) 13.696 15.788 ( 1.429 0.825 9.492) 9.634 15.892 ( -0.368 -0.213 -1.502) 1.561 16.294 ( -2.308 -1.332 -0.970) 2.836 16.511 ( 1.057 0.610 -7.774) 7.869 16.681 ( 1.653 0.955 5.946) 6.245 16.816 ( -9.301 -5.370 -0.635) 10.759 17.451 ( 2.638 1.523 -10.744) 11.167 19.329 ( -2.743 -1.584 12.627) 13.018 20.446 ( 1.862 1.075 -13.874) 14.039 21.365 ( -3.184 -1.838 3.039) 4.770 21.538 ( -4.797 -2.770 0.664) 5.579 21.625 ( -2.855 -1.648 -2.854) 4.360 21.835 ( -1.267 -0.732 -3.505) 3.798 22.375 ( -0.777 -0.449 2.916) 3.051 22.595 ( -2.894 -1.671 1.562) 3.688 23.026 ( 1.794 1.036 0.837) 2.234 23.064 ( -1.427 -0.824 2.495) 2.990 23.238 ( -6.107 -3.526 -1.418) 7.192 23.274 ( -2.340 -1.351 -2.256) 3.520 25.289 ( 2.913 1.682 10.671) 11.188 25.461 ( 3.238 1.869 0.756) 3.815 25.535 ( 4.074 2.352 -0.921) 4.793 25.961 ( 7.165 4.137 -5.580) 9.979 26.136 ( -0.753 -0.435 2.763) 2.897 26.377 ( -2.125 -1.227 -2.732) 3.672 27.305 ( 7.009 4.047 2.508) 8.473 27.636 ( 2.662 1.537 -4.917) 5.798 27.950 ( -0.018 -0.010 0.460) 0.461 27.975 ( 0.336 0.194 -0.118) 0.405 28.836 ( 8.500 4.908 2.461) 10.119 29.178 ( 9.596 5.540 -5.125) 12.209 29.603 ( -8.886 -5.130 3.492) 10.839 29.751 ( -9.277 -5.356 -0.486) 10.723 ======================= Grid point 114 (20/42) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.990 ( 0.000 0.000 1.520) 1.520 3.083 ( 0.000 0.000 1.869) 1.869 3.088 ( 0.000 0.000 -0.477) 0.477 3.162 ( -0.000 -0.000 0.356) 0.356 3.435 ( -0.000 -0.000 1.207) 1.207 3.457 ( 0.000 0.000 1.371) 1.371 4.236 ( 0.000 0.000 2.083) 2.083 4.242 ( -0.000 -0.000 3.530) 3.530 4.649 ( 0.000 0.000 -9.509) 9.509 4.812 ( -0.000 -0.000 -9.420) 9.420 5.243 ( 0.000 0.000 6.718) 6.718 5.452 ( 0.000 0.000 7.635) 7.635 5.676 ( 0.000 0.000 -2.745) 2.745 5.721 ( 0.000 0.000 4.887) 4.887 6.228 ( 0.000 0.000 -10.394) 10.394 6.334 ( 0.000 0.000 19.609) 19.609 6.493 ( 0.000 0.000 -11.446) 11.446 7.074 ( 0.000 0.000 0.516) 0.516 7.195 ( 0.000 0.000 -4.139) 4.139 7.637 ( 0.000 0.000 -12.192) 12.192 7.690 ( 0.000 0.000 1.139) 1.139 7.821 ( 0.000 0.000 -1.498) 1.498 8.793 ( -0.000 -0.000 5.708) 5.708 8.843 ( 0.000 0.000 9.907) 9.907 8.956 ( 0.000 0.000 11.858) 11.858 9.449 ( 0.000 0.000 0.760) 0.760 9.700 ( 0.000 0.000 2.694) 2.694 10.027 ( 0.000 0.000 0.368) 0.368 10.286 ( 0.000 0.000 -13.409) 13.409 10.415 ( 0.000 0.000 -9.266) 9.266 11.101 ( 0.000 0.000 -2.008) 2.008 11.224 ( 0.000 0.000 0.813) 0.813 11.306 ( 0.000 0.000 -1.273) 1.273 11.443 ( 0.000 0.000 -6.515) 6.515 12.669 ( 0.000 0.000 3.357) 3.357 12.770 ( 0.000 0.000 -2.839) 2.839 13.286 ( 0.000 0.000 8.715) 8.715 13.690 ( 0.000 0.000 3.407) 3.407 13.771 ( 0.000 0.000 -0.034) 0.034 13.922 ( 0.000 0.000 -1.616) 1.616 14.026 ( 0.000 0.000 5.414) 5.414 14.418 ( 0.000 0.000 5.250) 5.250 14.516 ( 0.000 0.000 -4.797) 4.797 14.658 ( 0.000 0.000 -8.470) 8.470 15.024 ( 0.000 0.000 6.630) 6.630 15.805 ( 0.000 0.000 9.306) 9.306 15.871 ( 0.000 0.000 -1.291) 1.291 16.274 ( 0.000 0.000 -1.949) 1.949 16.523 ( 0.000 0.000 -7.740) 7.740 16.660 ( 0.000 0.000 -3.217) 3.217 16.763 ( 0.000 0.000 7.606) 7.606 17.481 ( 0.000 0.000 -9.545) 9.545 19.298 ( 0.000 0.000 12.414) 12.414 20.468 ( 0.000 0.000 -15.718) 15.718 21.328 ( 0.000 0.000 2.997) 2.997 21.482 ( 0.000 0.000 1.911) 1.911 21.592 ( 0.000 0.000 -2.968) 2.968 21.821 ( 0.000 0.000 -4.368) 4.368 22.370 ( 0.000 0.000 4.465) 4.465 22.560 ( 0.000 0.000 2.998) 2.998 23.048 ( 0.000 0.000 2.446) 2.446 23.083 ( -0.000 -0.000 -1.843) 1.843 23.134 ( 0.000 0.000 -0.861) 0.861 23.247 ( 0.000 0.000 -2.059) 2.059 25.321 ( 0.000 0.000 11.025) 11.025 25.500 ( 0.000 0.000 0.883) 0.883 25.582 ( 0.000 0.000 -0.982) 0.982 26.044 ( 0.000 0.000 -6.277) 6.277 26.127 ( 0.000 0.000 2.506) 2.506 26.350 ( 0.000 0.000 -2.543) 2.543 27.383 ( 0.000 0.000 2.362) 2.362 27.665 ( 0.000 0.000 -3.877) 3.877 27.949 ( 0.000 0.000 0.509) 0.509 27.979 ( 0.000 0.000 -0.176) 0.176 28.939 ( 0.000 0.000 2.930) 2.930 29.343 ( 0.000 0.000 -5.753) 5.753 29.445 ( -0.000 -0.000 3.983) 3.983 29.638 ( 0.000 0.000 -0.872) 0.872 ======================= Grid point 121 (21/42) ======================= q-point: ( 0.10 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( 17.290 29.946 20.655) 40.278 1.857 ( 15.583 26.990 27.546) 41.594 2.828 ( 21.043 36.447 22.054) 47.514 2.949 ( 2.245 3.888 -7.178) 8.466 3.005 ( 2.607 4.516 -6.737) 8.519 3.441 ( -0.780 -1.351 1.573) 2.216 3.995 ( 0.783 1.357 3.303) 3.655 4.095 ( 2.387 4.135 -0.839) 4.847 4.389 ( 5.238 9.072 5.636) 11.895 4.509 ( 6.648 11.514 1.612) 13.393 4.620 ( 4.380 7.587 -9.474) 12.904 4.703 ( 12.776 22.128 3.769) 25.828 4.987 ( 7.867 13.625 -2.833) 15.986 5.542 ( -1.957 -3.389 -1.894) 4.347 5.658 ( 4.156 7.199 1.528) 8.452 5.996 ( 4.084 7.074 -6.657) 10.538 6.187 ( 7.504 12.997 -2.932) 15.292 6.262 ( 5.343 9.254 -7.752) 13.201 6.980 ( -2.346 -4.064 7.501) 8.847 7.445 ( 0.066 0.114 2.327) 2.331 7.719 ( 1.233 2.135 4.090) 4.775 7.790 ( -4.771 -8.263 -9.765) 13.652 7.913 ( -1.754 -3.039 -6.356) 7.260 8.281 ( 2.663 4.613 0.148) 5.329 8.756 ( 6.826 11.823 13.477) 19.183 9.150 ( 11.502 19.923 -17.429) 28.862 9.573 ( 2.826 4.895 -6.588) 8.680 9.628 ( -1.809 -3.133 -11.419) 11.979 10.008 ( 1.291 2.237 0.835) 2.714 10.128 ( 4.599 7.965 -2.713) 9.589 11.350 ( -2.810 -4.867 1.670) 5.863 11.386 ( -2.217 -3.839 7.368) 8.599 11.513 ( -1.527 -2.645 -1.627) 3.461 12.005 ( 2.741 4.748 -19.274) 20.038 12.687 ( 1.326 2.296 18.555) 18.743 12.865 ( -1.261 -2.185 6.518) 6.989 13.022 ( 2.269 3.930 0.749) 4.599 13.081 ( 8.711 15.088 8.776) 19.508 13.096 ( 2.911 5.042 0.597) 5.853 13.466 ( 2.681 4.643 7.726) 9.404 14.403 ( -4.461 -7.727 3.508) 9.587 14.453 ( -7.207 -12.483 0.959) 14.446 14.661 ( 0.201 0.348 -0.500) 0.642 14.920 ( -0.832 -1.441 -8.493) 8.655 15.367 ( 2.560 4.434 -1.345) 5.294 15.707 ( 0.917 1.589 9.847) 10.016 15.964 ( 6.488 11.238 7.280) 14.879 15.967 ( -2.752 -4.766 -16.087) 17.002 16.439 ( 1.927 3.337 -7.602) 8.522 16.849 ( 1.263 2.188 -9.875) 10.193 17.274 ( -3.017 -5.225 3.448) 6.949 17.774 ( -11.146 -19.306 -2.922) 22.483 19.650 ( -7.168 -12.416 19.753) 24.408 20.354 ( 0.110 0.191 -3.188) 3.196 21.648 ( -1.229 -2.130 2.457) 3.476 21.700 ( -1.746 -3.023 -0.572) 3.538 21.861 ( -2.467 -4.274 0.091) 4.936 21.916 ( 1.150 1.992 -0.375) 2.330 22.658 ( -7.399 -12.815 -3.743) 15.264 22.763 ( -2.923 -5.064 -9.057) 10.780 23.198 ( -4.534 -7.853 9.297) 12.987 23.234 ( -1.369 -2.372 1.074) 2.942 23.424 ( -3.162 -5.476 -1.664) 6.538 23.511 ( -1.968 -3.409 0.592) 3.980 24.967 ( 4.952 8.576 11.690) 15.321 25.259 ( 1.952 3.380 0.060) 3.903 25.270 ( 2.672 4.628 -0.149) 5.346 25.550 ( 1.936 3.354 -4.448) 5.898 26.202 ( 0.996 1.725 2.898) 3.517 26.452 ( 0.593 1.027 -2.391) 2.669 26.613 ( 9.427 16.328 2.935) 19.080 27.352 ( 5.255 9.102 -19.330) 22.002 27.939 ( 0.719 1.245 0.477) 1.514 27.969 ( 0.129 0.223 -0.152) 0.299 28.226 ( 7.587 13.142 1.181) 15.221 28.543 ( 10.194 17.656 -16.900) 26.481 30.138 ( -8.799 -15.240 16.521) 24.138 30.346 ( -6.326 -10.956 1.026) 12.693 ======================= Grid point 122 (22/42) ======================= q-point: ( 0.20 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.328 ( 17.593 23.190 11.672) 31.361 2.387 ( 18.650 21.306 15.295) 32.182 3.006 ( 2.356 2.744 -4.604) 5.855 3.093 ( 3.002 3.498 -3.694) 5.907 3.327 ( 8.626 10.067 5.089) 14.200 3.420 ( 0.259 -0.965 2.099) 2.325 4.031 ( 0.068 5.433 4.663) 7.160 4.197 ( 4.983 4.353 -0.942) 6.684 4.561 ( -2.389 9.850 -6.610) 12.101 4.766 ( 9.837 -0.342 -9.676) 13.803 4.864 ( 20.002 20.049 12.644) 31.015 5.138 ( 7.889 20.673 3.921) 22.472 5.276 ( 13.788 8.155 -2.622) 16.232 5.487 ( 1.079 2.760 1.427) 3.289 5.814 ( 1.675 12.849 1.930) 13.100 6.202 ( 11.369 6.506 -6.668) 14.699 6.371 ( 1.247 4.639 1.056) 4.919 6.498 ( 15.618 7.751 0.687) 17.449 6.990 ( 3.273 2.846 1.160) 4.489 7.485 ( 0.231 0.850 -4.904) 4.983 7.605 ( -6.658 7.759 0.690) 10.247 7.814 ( 2.001 -1.227 -5.124) 5.636 7.948 ( 12.521 -1.023 1.264) 12.627 8.374 ( 4.351 2.223 1.755) 5.192 8.960 ( -0.009 18.271 10.759) 21.203 9.505 ( 4.098 1.035 -10.233) 11.072 9.556 ( 6.854 0.573 -8.535) 10.961 9.732 ( 9.744 9.802 -14.191) 19.809 10.046 ( 0.974 1.380 1.469) 2.239 10.288 ( 4.592 8.263 -4.778) 10.592 11.246 ( -4.091 -5.309 3.908) 7.759 11.288 ( -3.496 -4.839 8.303) 10.226 11.454 ( -3.077 -1.800 -0.860) 3.667 11.984 ( -6.930 -1.809 -12.021) 13.993 12.691 ( -4.317 3.859 9.049) 10.744 12.860 ( 5.362 -3.382 6.388) 9.000 13.107 ( 5.828 0.893 0.208) 5.899 13.224 ( 10.583 0.193 0.519) 10.597 13.413 ( 9.426 15.302 8.919) 20.064 13.654 ( 6.341 13.446 0.915) 14.894 14.146 ( -8.470 -8.422 4.416) 12.735 14.316 ( -4.718 -6.178 4.609) 9.037 14.603 ( -3.836 -8.070 -1.779) 9.111 14.875 ( -2.793 0.953 -5.452) 6.200 15.439 ( 1.663 0.323 -1.736) 2.425 15.738 ( 1.714 0.960 6.827) 7.104 15.887 ( -3.524 1.177 -7.633) 8.490 16.187 ( 9.015 5.578 4.120) 11.373 16.515 ( 0.604 6.791 -7.176) 9.898 16.744 ( -5.738 -9.164 6.692) 12.716 17.267 ( -4.273 -1.105 -10.227) 11.139 17.368 ( -8.537 -15.526 -4.418) 18.261 19.463 ( -5.107 -6.526 14.676) 16.854 20.370 ( 1.445 0.540 -7.722) 7.875 21.552 ( -7.216 -1.608 -0.751) 7.431 21.656 ( -0.175 -6.111 -3.361) 6.977 21.751 ( -4.374 -2.382 2.760) 5.694 21.944 ( -1.089 1.820 0.771) 2.257 22.466 ( -5.019 -4.974 -1.786) 7.289 22.683 ( -2.147 -4.065 -7.462) 8.765 23.058 ( -4.171 -5.428 7.243) 9.966 23.142 ( -4.015 -4.354 2.013) 6.256 23.325 ( -1.529 -7.246 -0.872) 7.456 23.431 ( -3.700 -3.067 0.246) 4.812 25.132 ( 5.680 5.714 9.382) 12.366 25.337 ( 3.290 3.544 0.300) 4.845 25.378 ( 4.343 5.254 -0.426) 6.830 25.660 ( 6.676 4.392 -4.063) 8.965 26.228 ( -2.023 5.318 2.948) 6.408 26.463 ( -0.916 1.809 -2.388) 3.132 26.943 ( 12.398 11.970 2.962) 17.486 27.479 ( 4.809 1.904 -10.312) 11.537 27.965 ( 0.146 2.452 0.218) 2.466 27.976 ( -0.025 1.203 0.034) 1.204 28.496 ( 10.034 11.321 1.535) 15.205 28.840 ( 9.784 9.850 -11.506) 18.031 29.881 ( -8.012 -9.952 10.374) 16.457 30.100 ( -9.720 -11.482 0.211) 15.046 ======================= Grid point 123 (23/42) ======================= q-point: ( 0.30 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.755 ( 11.923 14.000 5.357) 19.154 2.824 ( 13.361 12.802 6.671) 19.670 3.064 ( 1.783 1.947 -2.129) 3.391 3.159 ( 1.540 1.813 -1.701) 2.924 3.394 ( 0.354 0.195 2.254) 2.290 3.455 ( 1.728 -1.099 1.113) 2.331 4.110 ( 1.158 9.180 5.911) 10.979 4.356 ( 7.691 6.071 -2.199) 10.042 4.543 ( -7.340 7.120 -3.824) 10.918 4.885 ( 3.037 0.671 -11.905) 12.304 5.194 ( 2.702 -1.586 3.402) 4.625 5.359 ( 7.830 6.505 4.620) 11.178 5.493 ( 6.891 14.341 4.565) 16.552 5.794 ( 10.852 11.804 0.769) 16.053 5.940 ( 0.927 17.047 -0.907) 17.096 6.358 ( 0.355 0.966 5.659) 5.752 6.475 ( 6.404 7.606 -4.055) 10.738 6.821 ( 15.507 2.351 0.846) 15.707 7.081 ( 5.483 -0.845 -2.190) 5.964 7.434 ( 1.708 -7.015 -4.892) 8.722 7.716 ( 2.671 11.989 -0.561) 12.296 7.861 ( -2.452 12.048 -4.685) 13.158 8.242 ( 20.187 1.076 4.604) 20.733 8.493 ( 9.786 0.120 5.423) 11.189 9.113 ( -2.872 19.671 8.489) 21.616 9.439 ( 0.893 -9.078 -0.897) 9.166 9.671 ( 1.395 2.110 0.012) 2.529 10.021 ( 4.195 0.661 -9.927) 10.797 10.114 ( 10.750 6.952 -14.464) 19.316 10.424 ( 1.675 8.828 -7.789) 11.892 11.108 ( -5.410 -4.174 9.479) 11.685 11.224 ( 0.284 -3.085 3.111) 4.390 11.381 ( -4.139 -0.620 -0.147) 4.187 11.780 ( -13.579 -1.838 -6.320) 15.090 12.673 ( -2.686 5.159 4.056) 7.091 12.894 ( -0.786 -0.848 -1.670) 2.031 13.263 ( 14.430 -3.319 3.043) 15.116 13.412 ( 11.287 -5.620 -0.275) 12.611 13.509 ( -2.078 -3.890 6.223) 7.628 13.872 ( 4.270 12.511 -0.180) 13.220 14.135 ( -3.155 -3.538 2.108) 5.188 14.181 ( 3.834 8.616 8.945) 12.998 14.413 ( -2.046 -15.784 -0.548) 15.925 14.857 ( -4.182 6.431 -3.986) 8.645 15.385 ( -8.101 -0.530 -2.324) 8.444 15.788 ( 2.312 1.565 5.266) 5.960 15.880 ( -0.214 2.272 -0.953) 2.473 16.306 ( -0.223 -1.108 0.758) 1.361 16.510 ( -1.939 -1.942 -1.919) 3.349 16.662 ( 1.402 -0.039 1.387) 1.973 16.925 ( -12.041 -9.516 -0.652) 15.361 17.398 ( 4.540 0.463 -11.432) 12.309 19.346 ( -2.888 -4.321 12.729) 13.749 20.405 ( 2.482 -0.682 -12.093) 12.364 21.414 ( -5.492 -3.519 -1.935) 6.804 21.580 ( -1.393 -4.776 -3.160) 5.894 21.676 ( -6.053 2.784 1.899) 6.928 21.929 ( -3.922 5.124 0.898) 6.514 22.385 ( -1.656 -1.559 1.103) 2.528 22.604 ( -2.344 -4.805 -0.696) 5.391 22.968 ( -0.426 -5.127 1.502) 5.359 23.066 ( 0.481 -4.894 2.148) 5.366 23.237 ( -1.344 -5.616 -0.358) 5.786 23.334 ( -4.916 -1.804 -0.311) 5.246 25.247 ( 3.444 2.633 8.648) 9.673 25.427 ( 3.524 2.841 0.627) 4.570 25.500 ( 4.125 4.644 -0.744) 6.256 25.825 ( 9.085 0.626 -5.022) 10.399 26.239 ( -4.413 8.213 2.943) 9.777 26.457 ( -3.323 4.498 -1.924) 5.914 27.214 ( 9.244 6.212 2.383) 11.390 27.560 ( 4.858 -1.627 -5.536) 7.542 27.984 ( -0.950 3.104 0.181) 3.252 27.993 ( -0.451 2.819 0.026) 2.855 28.750 ( 8.908 8.220 1.873) 12.265 29.067 ( 9.229 5.409 -6.660) 12.602 29.670 ( -7.154 -8.357 5.212) 12.173 29.833 ( -9.279 -10.040 -0.298) 13.675 ======================= Grid point 124 (24/42) ======================= q-point: ( 0.40 0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.980 ( 3.956 5.532 1.784) 7.031 3.060 ( 5.087 4.951 2.161) 7.420 3.095 ( 0.044 1.112 -0.621) 1.274 3.172 ( -0.865 0.051 -0.192) 0.888 3.411 ( 1.747 -0.435 1.597) 2.407 3.445 ( 0.011 -2.699 1.177) 2.945 4.239 ( 2.464 10.434 5.420) 12.013 4.394 ( -9.237 4.388 1.489) 10.334 4.627 ( 6.499 9.779 -6.747) 13.542 4.852 ( -5.243 -2.427 -10.133) 11.664 5.195 ( 2.760 -4.246 5.004) 7.119 5.480 ( 1.395 3.627 2.842) 4.814 5.675 ( 1.429 7.938 -0.123) 8.066 5.839 ( -7.393 7.845 4.042) 11.513 6.230 ( 7.101 12.717 -4.803) 15.337 6.348 ( -3.661 2.799 8.376) 9.560 6.584 ( -2.029 7.040 -5.208) 8.989 7.013 ( 6.613 -0.887 0.879) 6.730 7.145 ( 4.460 -3.933 -3.941) 7.134 7.419 ( 5.609 -9.925 -4.318) 12.191 7.851 ( 0.899 7.601 -0.690) 7.685 7.919 ( -5.819 13.255 -5.252) 15.400 8.513 ( 14.594 -10.401 11.385) 21.232 8.682 ( 10.618 -1.662 4.821) 11.779 9.241 ( -5.094 18.893 8.170) 21.205 9.381 ( 2.842 -8.960 2.065) 9.624 9.692 ( 0.160 0.874 2.001) 2.189 10.016 ( -0.764 -0.740 -2.771) 2.968 10.306 ( 3.125 3.812 -15.039) 15.827 10.475 ( -3.709 4.967 -9.000) 10.928 11.058 ( 1.648 -0.521 1.548) 2.320 11.233 ( 2.886 -0.688 0.779) 3.068 11.307 ( -4.482 0.295 0.643) 4.537 11.577 ( -10.068 4.282 -5.132) 12.085 12.694 ( -0.954 5.001 2.028) 5.480 12.821 ( -5.403 -0.353 -3.572) 6.487 13.302 ( -3.482 -3.613 7.903) 9.362 13.506 ( 14.512 -6.441 2.001) 16.003 13.626 ( 13.766 -6.412 0.210) 15.187 13.891 ( -5.507 -13.517 2.508) 14.809 14.039 ( 0.759 5.498 0.483) 5.571 14.198 ( 4.366 -18.541 1.859) 19.138 14.562 ( 7.903 18.778 1.346) 20.418 14.845 ( -6.908 9.594 -2.876) 12.167 15.188 ( -14.251 2.881 1.720) 14.640 15.833 ( 0.346 3.502 6.305) 7.221 15.879 ( -1.970 0.346 0.094) 2.002 16.222 ( -0.522 -5.578 -1.197) 5.729 16.524 ( 2.779 -1.431 -3.311) 4.554 16.608 ( 0.312 -9.509 -2.285) 9.785 16.826 ( -3.602 7.898 2.978) 9.177 17.455 ( 2.448 -1.027 -9.324) 9.694 19.285 ( -0.256 -2.812 12.283) 12.603 20.430 ( 2.335 -2.616 -14.845) 15.254 21.326 ( -1.695 -1.758 -1.727) 2.991 21.540 ( 1.295 -3.456 -5.209) 6.384 21.606 ( -7.422 7.384 4.153) 11.263 21.920 ( -4.778 7.906 -0.434) 9.248 22.366 ( 0.136 -0.451 3.768) 3.797 22.531 ( 0.182 -5.200 3.254) 6.137 22.939 ( 2.943 -6.074 -0.326) 6.758 23.054 ( 4.255 -6.871 -1.401) 8.202 23.184 ( -2.400 1.355 0.255) 2.768 23.250 ( -2.663 -1.291 0.517) 3.004 25.300 ( 1.361 0.329 8.745) 8.857 25.493 ( 1.595 1.199 0.839) 2.165 25.584 ( 1.340 2.601 -0.925) 3.069 25.937 ( 6.648 -5.291 -6.074) 10.445 26.240 ( -5.814 9.938 2.839) 11.858 26.447 ( -4.442 7.247 -1.660) 8.660 27.357 ( 3.612 1.347 2.017) 4.351 27.605 ( 3.704 -3.950 -3.435) 6.413 27.996 ( -1.874 4.121 0.200) 4.531 28.007 ( -1.387 3.036 -0.017) 3.338 28.924 ( 3.920 4.135 2.269) 6.133 29.254 ( 8.845 1.917 -4.388) 10.058 29.483 ( -6.196 -6.790 2.830) 9.618 29.638 ( -3.534 -6.132 -0.752) 7.118 ======================= Grid point 132 (25/42) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.726 ( 10.026 17.366 5.798) 20.874 2.771 ( 10.121 17.530 7.646) 21.638 3.059 ( 1.508 2.613 -2.328) 3.811 3.154 ( 1.522 2.637 -2.062) 3.677 3.398 ( -0.451 -0.780 2.263) 2.436 3.425 ( 0.628 1.088 1.624) 2.053 4.158 ( 4.271 7.397 6.981) 11.031 4.319 ( 5.061 8.766 -1.711) 10.265 4.710 ( -0.103 -0.178 -6.715) 6.718 4.799 ( 5.091 8.817 -6.052) 11.844 5.196 ( -3.831 -6.636 -1.469) 7.802 5.248 ( 9.606 16.638 3.597) 19.546 5.612 ( 12.025 20.828 2.999) 24.237 5.689 ( 8.585 14.870 3.640) 17.552 6.077 ( 6.939 12.018 -0.316) 13.881 6.347 ( 4.878 8.449 -5.870) 11.386 6.456 ( 3.036 5.259 8.074) 10.102 6.646 ( 5.562 9.634 -1.467) 11.221 7.036 ( 0.725 1.256 -2.310) 2.727 7.397 ( -4.044 -7.004 -3.209) 8.701 7.794 ( 2.054 3.558 1.185) 4.276 7.904 ( 7.875 13.640 -0.751) 15.767 8.063 ( 7.663 13.273 2.726) 15.566 8.420 ( 1.469 2.545 2.280) 3.719 9.236 ( 3.584 6.208 4.824) 8.640 9.405 ( -1.900 -3.290 3.683) 5.291 9.649 ( 2.995 5.188 -4.109) 7.264 9.959 ( 7.052 12.214 -25.523) 29.161 10.073 ( 1.072 1.856 1.600) 2.675 10.457 ( 5.000 8.660 -7.196) 12.320 11.168 ( -3.562 -6.170 9.738) 12.066 11.170 ( -1.695 -2.937 1.493) 3.705 11.421 ( -1.052 -1.822 1.979) 2.888 11.909 ( -3.503 -6.068 -7.536) 10.290 12.782 ( 1.906 3.302 6.060) 7.160 12.842 ( 1.700 2.944 0.975) 3.536 13.124 ( 0.892 1.544 0.293) 1.807 13.223 ( 0.355 0.615 -1.135) 1.338 13.532 ( -2.794 -4.839 6.363) 8.468 13.899 ( 6.192 10.725 -1.850) 12.521 14.134 ( -3.524 -6.104 4.152) 8.180 14.222 ( 6.433 11.143 9.871) 16.216 14.336 ( -10.383 -17.983 -2.167) 20.878 14.924 ( 2.108 3.651 -2.617) 4.962 15.450 ( -0.039 -0.067 -0.429) 0.436 15.754 ( 1.084 1.877 0.391) 2.202 15.931 ( 1.396 2.418 -2.353) 3.651 16.280 ( 2.143 3.711 3.945) 5.825 16.541 ( -6.102 -10.568 5.731) 13.482 16.634 ( 0.638 1.105 -6.380) 6.506 16.995 ( -7.238 -12.537 0.102) 14.477 17.348 ( 1.593 2.760 -11.843) 12.265 19.348 ( -3.087 -5.347 12.673) 14.097 20.377 ( 0.044 0.076 -11.326) 11.326 21.448 ( -4.178 -7.236 -5.157) 9.818 21.561 ( -2.305 -3.992 -7.497) 8.801 21.770 ( 1.992 3.451 8.954) 9.800 21.984 ( 1.080 1.871 2.223) 3.100 22.396 ( -1.482 -2.567 0.520) 3.009 22.600 ( -2.715 -4.703 -3.532) 6.478 22.964 ( -2.730 -4.729 2.120) 5.858 22.997 ( -5.157 -8.932 1.054) 10.368 23.220 ( -1.851 -3.206 2.909) 4.708 23.369 ( -2.023 -3.504 -0.186) 4.050 25.236 ( 2.826 4.895 6.963) 8.969 25.408 ( 2.107 3.650 0.482) 4.242 25.488 ( 3.396 5.883 -0.669) 6.826 25.742 ( 2.282 3.953 -4.676) 6.535 26.335 ( 3.059 5.298 2.924) 6.781 26.514 ( 1.781 3.084 -1.002) 3.700 27.157 ( 5.779 10.010 2.168) 11.760 27.501 ( 0.413 0.716 -5.854) 5.912 28.009 ( 1.224 2.120 0.257) 2.462 28.018 ( 1.612 2.792 0.029) 3.224 28.714 ( 6.374 11.040 1.500) 12.836 29.009 ( 4.541 7.866 -7.617) 11.853 29.688 ( -5.814 -10.070 6.178) 13.167 29.862 ( -7.402 -12.820 -0.240) 14.805 ======================= Grid point 133 (26/42) ======================= q-point: ( 0.30 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.975 ( 4.993 8.831 1.896) 10.320 3.027 ( 5.987 7.968 2.666) 10.317 3.101 ( 0.931 1.870 -0.801) 2.237 3.184 ( -0.052 0.623 -0.897) 1.093 3.387 ( 0.199 -0.842 2.014) 2.193 3.416 ( -0.109 -2.537 1.308) 2.857 4.302 ( 2.869 9.548 7.817) 12.669 4.508 ( 4.287 9.806 -1.657) 10.829 4.687 ( -2.713 5.691 -2.625) 6.829 4.923 ( -2.286 3.802 -6.789) 8.110 5.095 ( 2.562 -5.953 1.601) 6.675 5.429 ( 3.295 -0.552 -2.491) 4.168 5.835 ( -2.304 17.158 -0.217) 17.313 5.981 ( 4.391 9.411 0.643) 10.405 6.299 ( 3.042 18.683 1.364) 18.978 6.457 ( -0.572 9.302 2.494) 9.647 6.608 ( 6.667 5.184 -0.415) 8.456 6.854 ( 10.311 1.621 -1.843) 10.599 7.050 ( 1.301 -1.508 -2.137) 2.922 7.291 ( 0.539 -6.691 0.157) 6.714 7.887 ( 4.271 6.168 1.663) 7.684 8.075 ( -0.579 6.587 -3.903) 7.678 8.313 ( 5.340 6.711 7.240) 11.223 8.500 ( 7.812 -0.816 3.125) 8.453 9.196 ( 1.625 -10.697 2.305) 11.063 9.459 ( -0.386 10.429 8.156) 13.245 9.707 ( 0.138 1.518 0.864) 1.752 10.075 ( -2.966 7.012 -9.847) 12.447 10.219 ( 10.913 3.935 -14.169) 18.312 10.569 ( -1.048 3.949 -9.261) 10.123 11.075 ( -2.406 1.353 5.966) 6.574 11.168 ( 3.136 -1.392 1.752) 3.852 11.378 ( -2.936 -0.499 3.726) 4.770 11.779 ( -8.128 1.389 -5.081) 9.685 12.802 ( -3.912 7.806 0.020) 8.732 12.911 ( -1.751 2.671 -3.175) 4.504 13.179 ( 9.897 -4.876 0.200) 11.035 13.271 ( 6.765 -8.128 -0.661) 10.596 13.406 ( 0.077 -4.456 8.192) 9.326 13.877 ( -10.577 -16.160 2.826) 19.520 13.959 ( -1.059 -16.422 3.475) 16.819 14.114 ( 0.398 2.771 -1.950) 3.412 14.593 ( 11.422 21.382 6.217) 25.026 14.986 ( -0.931 5.782 -2.020) 6.195 15.412 ( -6.395 3.125 0.386) 7.128 15.819 ( 3.255 3.027 -1.529) 4.700 15.962 ( -2.069 5.227 1.670) 5.864 16.249 ( -8.014 -4.313 1.500) 9.223 16.405 ( 3.816 -8.488 3.039) 9.790 16.499 ( -2.331 -13.806 -2.573) 14.235 16.973 ( -0.738 10.406 -1.200) 10.501 17.393 ( 2.694 -1.305 -8.884) 9.375 19.265 ( -1.446 -3.886 12.033) 12.727 20.373 ( 0.869 -2.334 -13.761) 13.984 21.346 ( -2.323 -2.176 -5.653) 6.488 21.491 ( -0.852 -4.517 -8.859) 9.981 21.825 ( -5.040 11.460 8.141) 14.933 22.032 ( 1.497 5.019 3.422) 6.257 22.362 ( -0.695 -0.786 1.953) 2.217 22.493 ( -3.773 -6.713 1.910) 7.934 22.853 ( 0.643 -8.584 -0.225) 8.611 22.896 ( 0.908 -8.764 -0.736) 8.842 23.197 ( 0.355 0.482 3.199) 3.255 23.298 ( -3.197 -1.947 0.305) 3.755 25.309 ( 0.682 3.960 5.253) 6.614 25.470 ( 2.290 1.368 0.685) 2.754 25.588 ( 2.271 4.315 -1.040) 4.985 25.799 ( 3.713 -2.839 -5.221) 7.008 26.418 ( -1.776 9.500 2.937) 10.101 26.565 ( -1.021 5.602 -0.127) 5.695 27.309 ( 4.279 3.760 1.407) 5.868 27.513 ( 2.219 -2.770 -3.249) 4.812 28.050 ( 0.144 3.772 0.365) 3.792 28.063 ( -0.183 3.701 0.088) 3.706 28.903 ( 5.120 7.603 1.238) 9.250 29.143 ( 5.764 2.358 -4.789) 7.856 29.504 ( -5.364 -8.502 3.439) 10.625 29.638 ( -5.623 -9.726 -0.567) 11.249 ======================= Grid point 134 (27/42) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.060 ( -1.753 3.037 0.599) 3.557 3.113 ( -0.620 1.074 -0.627) 1.390 3.131 ( -0.969 1.678 0.915) 2.143 3.171 ( -0.068 0.118 -0.062) 0.150 3.391 ( 0.925 -1.602 1.484) 2.372 3.394 ( 1.167 -2.022 1.771) 2.930 4.391 ( -3.004 5.204 6.855) 9.115 4.556 ( -5.833 10.103 3.174) 12.090 4.780 ( 1.384 -2.398 -3.836) 4.731 4.837 ( -5.309 9.195 -6.686) 12.548 5.121 ( 2.216 -3.838 1.495) 4.677 5.431 ( 3.484 -6.034 -3.884) 7.976 5.899 ( -6.773 11.732 -3.325) 13.949 6.040 ( -6.786 11.754 2.422) 13.787 6.417 ( -6.045 10.469 9.038) 15.094 6.519 ( -5.874 10.175 -9.094) 14.857 6.700 ( -1.843 3.193 0.041) 3.687 6.965 ( 2.215 -3.837 3.290) 5.518 7.037 ( 3.684 -6.380 -4.058) 8.411 7.278 ( 2.747 -4.759 -0.624) 5.530 7.993 ( -3.616 6.264 0.509) 7.251 8.067 ( -0.326 0.565 -3.183) 3.249 8.364 ( 0.898 -1.556 9.478) 9.647 8.577 ( 4.569 -7.914 2.454) 9.462 9.161 ( 6.819 -11.811 5.172) 14.586 9.524 ( -5.223 9.047 6.176) 12.135 9.707 ( -0.160 0.277 1.854) 1.881 10.080 ( -4.597 7.962 -9.073) 12.917 10.369 ( -0.404 0.699 -12.100) 12.127 10.524 ( -0.176 0.306 -7.060) 7.069 11.082 ( -1.990 3.446 1.606) 4.291 11.214 ( 0.430 -0.744 -1.024) 1.337 11.333 ( -0.496 0.859 5.876) 5.959 11.711 ( -4.892 8.473 -4.546) 10.789 12.818 ( -4.418 7.652 -2.906) 9.301 12.866 ( -3.054 5.289 -3.852) 7.221 13.244 ( 1.995 -3.455 4.375) 5.920 13.296 ( 8.140 -14.098 -3.108) 16.574 13.520 ( 4.687 -8.118 2.546) 9.714 13.582 ( 5.810 -10.063 8.071) 14.147 13.843 ( 9.187 -15.912 6.097) 19.359 14.150 ( -2.204 3.817 -3.102) 5.389 14.857 ( -5.396 9.347 0.864) 10.827 14.984 ( -3.141 5.441 0.385) 6.294 15.344 ( -6.720 11.639 2.298) 13.635 15.877 ( -0.952 1.650 -3.537) 4.017 15.966 ( -4.325 7.490 6.110) 10.589 16.125 ( 1.984 -3.437 -0.690) 4.028 16.383 ( 7.127 -12.344 -0.677) 14.270 16.434 ( 4.416 -7.649 0.696) 8.860 17.027 ( -6.413 11.108 -1.549) 12.919 17.409 ( 2.254 -3.903 -7.476) 8.730 19.233 ( 1.324 -2.294 11.933) 12.223 20.368 ( 1.827 -3.165 -14.522) 14.975 21.320 ( -0.608 1.052 -5.971) 6.094 21.460 ( 2.247 -3.891 -9.246) 10.280 21.831 ( -8.153 14.122 7.494) 17.946 22.090 ( -4.954 8.581 2.697) 10.269 22.359 ( 0.226 -0.391 3.668) 3.696 22.399 ( 4.476 -7.753 4.515) 10.026 22.838 ( 7.675 -13.294 -0.955) 15.380 22.845 ( 1.950 -3.377 -1.509) 4.181 23.227 ( 0.024 -0.041 2.426) 2.426 23.238 ( -1.013 1.754 0.956) 2.239 25.333 ( -1.893 3.279 4.692) 6.029 25.498 ( 0.512 -0.887 0.769) 1.281 25.630 ( -1.248 2.162 -1.210) 2.774 25.814 ( 3.734 -6.468 -5.343) 9.183 26.450 ( -5.983 10.363 2.875) 12.307 26.583 ( -3.215 5.568 0.097) 6.430 27.363 ( 0.216 -0.373 1.108) 1.189 27.519 ( 2.498 -4.327 -2.394) 5.540 28.074 ( -2.041 3.535 0.267) 4.091 28.078 ( -2.084 3.609 0.258) 4.175 28.993 ( -1.800 3.118 1.003) 3.738 29.224 ( 2.875 -4.979 -3.792) 6.887 29.391 ( 1.171 -2.028 2.801) 3.651 29.535 ( 2.436 -4.220 -0.827) 4.942 ======================= Grid point 144 (28/42) ======================= q-point: ( 0.30 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.095 ( 2.101 3.639 0.135) 4.204 3.122 ( 1.083 1.875 -0.441) 2.210 3.137 ( 1.266 2.193 0.569) 2.595 3.178 ( -0.729 -1.263 -0.489) 1.538 3.370 ( -0.369 -0.639 1.987) 2.120 3.375 ( -0.784 -1.358 1.739) 2.342 4.445 ( 2.773 4.803 8.539) 10.182 4.685 ( 3.489 6.044 -1.191) 7.080 4.719 ( -0.252 -0.436 0.596) 0.781 5.001 ( 0.100 0.173 -0.908) 0.930 5.031 ( 1.178 2.041 -1.960) 3.065 5.353 ( -2.852 -4.940 -6.183) 8.412 6.026 ( 2.355 4.079 -6.637) 8.138 6.175 ( 4.186 7.250 -0.532) 8.389 6.603 ( 4.531 7.849 -3.513) 9.720 6.624 ( 3.133 5.427 -6.057) 8.715 6.692 ( 4.498 7.790 13.097) 15.889 6.867 ( 0.327 0.566 1.636) 1.761 6.993 ( -3.627 -6.283 0.919) 7.313 7.232 ( 0.284 0.493 -1.313) 1.431 7.996 ( 3.348 5.799 2.241) 7.061 8.097 ( -1.861 -3.223 -0.745) 3.795 8.408 ( 0.960 1.663 3.322) 3.837 8.462 ( -0.837 -1.450 2.307) 2.850 9.020 ( -3.356 -5.813 7.090) 9.763 9.607 ( 3.355 5.811 4.853) 8.281 9.705 ( -1.102 -1.909 2.032) 2.998 10.233 ( 2.075 3.595 -23.247) 23.615 10.311 ( 5.370 9.302 -0.631) 10.759 10.526 ( -4.255 -7.370 -5.665) 10.223 11.162 ( 2.993 5.184 2.467) 6.475 11.176 ( 1.144 1.981 0.244) 2.301 11.338 ( -2.049 -3.548 7.226) 8.306 11.817 ( 1.052 1.822 -4.717) 5.164 12.939 ( 2.754 4.771 -5.866) 8.047 12.964 ( 1.053 1.823 -7.353) 7.648 13.105 ( -1.082 -1.873 -2.057) 2.985 13.148 ( -2.055 -3.559 -1.874) 4.516 13.394 ( 2.352 4.073 10.739) 11.724 13.559 ( -7.826 -13.555 6.808) 17.069 13.652 ( -6.920 -11.985 9.515) 16.794 14.186 ( 1.238 2.144 -3.991) 4.697 14.930 ( 6.788 11.757 2.348) 13.778 15.045 ( -0.002 -0.004 -0.725) 0.725 15.494 ( 2.585 4.477 2.991) 5.972 15.898 ( 2.193 3.799 -4.160) 6.045 16.050 ( 1.872 3.243 0.361) 3.762 16.137 ( -4.883 -8.458 0.293) 9.770 16.223 ( -2.077 -3.598 3.697) 5.561 16.313 ( -3.724 -6.450 1.998) 7.711 17.170 ( 4.905 8.496 -3.361) 10.370 17.340 ( -2.326 -4.029 -6.164) 7.723 19.209 ( -0.933 -1.617 11.781) 11.928 20.334 ( -0.739 -1.280 -14.253) 14.329 21.343 ( 0.821 1.422 -7.831) 8.001 21.412 ( -2.015 -3.490 -9.482) 10.303 22.065 ( 5.954 10.313 8.217) 14.468 22.113 ( 3.203 5.548 4.470) 7.811 22.336 ( -5.924 -10.262 3.849) 12.459 22.353 ( -0.171 -0.297 2.573) 2.596 22.660 ( -3.974 -6.883 0.916) 8.000 22.815 ( -1.068 -1.850 -1.854) 2.829 23.222 ( 0.983 1.703 2.528) 3.203 23.261 ( -1.098 -1.901 1.230) 2.516 25.390 ( 2.235 3.871 2.277) 5.017 25.470 ( -0.765 -1.326 0.733) 1.697 25.659 ( 1.748 3.027 -1.801) 3.933 25.737 ( -1.773 -3.071 -3.874) 5.252 26.569 ( 3.162 5.476 2.517) 6.806 26.632 ( 0.532 0.921 1.253) 1.644 27.357 ( 0.720 1.246 0.604) 1.561 27.471 ( -0.736 -1.275 -2.103) 2.567 28.112 ( 1.206 2.089 0.477) 2.459 28.116 ( 0.888 1.539 0.353) 1.811 29.035 ( 3.373 5.842 -0.024) 6.746 29.148 ( -1.105 -1.915 -2.735) 3.517 29.378 ( -2.153 -3.729 2.223) 4.846 29.492 ( -2.655 -4.598 -0.726) 5.359 ======================= Grid point 218 (29/42) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( -0.000 0.000 38.596) 38.596 1.815 ( -0.000 0.000 38.596) 38.596 2.485 ( 0.000 0.000 -26.804) 26.804 2.485 ( -0.000 0.000 -26.804) 26.804 3.035 ( -0.000 0.000 42.194) 42.194 3.446 ( 0.000 0.000 -5.757) 5.757 4.067 ( 0.000 0.000 5.255) 5.255 4.067 ( 0.000 -0.000 5.255) 5.255 4.201 ( -0.000 0.000 -7.550) 7.550 4.201 ( 0.000 0.000 -7.550) 7.550 4.299 ( -0.000 -0.000 10.488) 10.488 4.515 ( 0.000 0.000 -10.089) 10.089 4.674 ( 0.000 0.000 30.126) 30.126 5.485 ( 0.000 -0.000 -39.255) 39.255 5.600 ( -0.000 0.000 4.986) 4.986 5.600 ( 0.000 0.000 4.986) 4.986 5.728 ( 0.000 -0.000 -6.917) 6.917 5.728 ( 0.000 0.000 -6.917) 6.917 7.484 ( -0.000 0.000 2.954) 2.954 7.666 ( -0.000 0.000 8.405) 8.405 7.666 ( 0.000 0.000 8.405) 8.405 7.690 ( 0.000 0.000 -20.036) 20.036 7.845 ( 0.000 0.000 -8.721) 8.721 7.845 ( -0.000 -0.000 -8.721) 8.721 8.881 ( 0.000 -0.000 18.761) 18.761 8.881 ( 0.000 -0.000 18.761) 18.761 9.241 ( -0.000 0.000 -15.902) 15.902 9.241 ( 0.000 0.000 -15.902) 15.902 9.948 ( 0.000 0.000 0.213) 0.213 9.952 ( 0.000 0.000 -0.165) 0.165 11.491 ( 0.000 0.000 2.213) 2.213 11.491 ( 0.000 0.000 2.213) 2.213 11.537 ( -0.000 0.000 -2.131) 2.131 11.537 ( -0.000 0.000 -2.131) 2.131 12.870 ( 0.000 -0.000 3.298) 3.298 12.870 ( -0.000 -0.000 3.298) 3.298 12.924 ( -0.000 -0.000 -1.931) 1.931 12.924 ( -0.000 -0.000 -1.931) 1.931 13.282 ( 0.000 -0.000 30.819) 30.819 13.723 ( 0.000 0.000 -12.380) 12.380 14.592 ( 0.000 0.000 6.597) 6.597 14.592 ( 0.000 -0.000 6.597) 6.597 14.753 ( -0.000 0.000 -8.979) 8.979 14.753 ( -0.000 0.000 -8.979) 8.979 15.262 ( 0.000 0.000 10.282) 10.282 15.621 ( 0.000 0.000 -24.615) 24.615 15.919 ( 0.000 0.000 13.119) 13.119 15.919 ( 0.000 0.000 13.119) 13.119 16.180 ( 0.000 0.000 -12.131) 12.131 16.180 ( 0.000 -0.000 -12.131) 12.131 17.857 ( -0.000 0.000 11.659) 11.659 18.054 ( 0.000 0.000 -7.881) 7.881 20.390 ( 0.000 0.000 1.559) 1.559 20.397 ( 0.000 0.000 0.945) 0.945 21.779 ( 0.000 0.000 3.659) 3.659 21.779 ( 0.000 0.000 3.659) 3.659 21.846 ( -0.000 0.000 -2.765) 2.765 21.846 ( -0.000 0.000 -2.765) 2.765 23.081 ( -0.000 -0.000 1.273) 1.273 23.145 ( 0.000 0.000 -5.037) 5.037 23.335 ( 0.000 0.000 4.641) 4.641 23.335 ( 0.000 0.000 4.641) 4.641 23.440 ( 0.000 0.000 -5.345) 5.345 23.440 ( 0.000 -0.000 -5.345) 5.345 25.084 ( 0.000 0.000 13.489) 13.489 25.181 ( -0.000 -0.000 0.244) 0.244 25.186 ( 0.000 -0.000 -0.245) 0.245 25.341 ( 0.000 -0.000 -11.264) 11.264 26.263 ( -0.000 0.000 5.069) 5.069 26.263 ( 0.000 0.000 5.069) 5.069 26.370 ( 0.000 -0.000 -5.108) 5.108 26.370 ( 0.000 -0.000 -5.108) 5.108 27.937 ( 0.000 -0.000 1.075) 1.075 27.937 ( 0.000 0.000 1.075) 1.075 27.957 ( 0.000 0.000 -0.802) 0.802 27.957 ( -0.000 0.000 -0.802) 0.802 30.639 ( 0.000 -0.000 3.608) 3.608 30.714 ( -0.000 0.000 -3.485) 3.485 ======================= Grid point 219 (30/42) ======================= q-point: ( 0.10 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.981 ( 13.827 7.983 32.835) 36.511 2.096 ( 20.015 11.555 30.156) 37.993 2.560 ( 6.374 3.680 -23.269) 24.405 2.622 ( 10.449 6.033 -21.018) 24.234 3.127 ( 8.642 4.989 32.801) 34.285 3.447 ( 0.232 0.134 -4.313) 4.321 4.063 ( -0.014 -0.008 5.655) 5.655 4.110 ( 3.744 2.162 6.358) 7.689 4.202 ( 1.566 0.904 -7.290) 7.511 4.284 ( 6.975 4.027 -10.061) 12.888 4.499 ( 15.522 8.962 7.438) 19.406 4.664 ( 12.399 7.159 -7.937) 16.370 4.725 ( 5.754 3.322 30.798) 31.507 5.425 ( -2.582 -1.491 -25.165) 25.340 5.638 ( 3.526 2.035 5.786) 7.075 5.781 ( 13.647 7.879 -3.344) 16.109 5.781 ( 4.764 2.750 -7.591) 9.374 5.882 ( 12.727 7.348 -8.853) 17.157 7.296 ( -10.043 -5.798 8.827) 14.574 7.560 ( -7.308 -4.219 -17.872) 19.764 7.614 ( -3.990 -2.304 8.394) 9.576 7.796 ( -3.973 -2.294 -9.063) 10.158 7.803 ( 6.895 3.981 6.732) 10.426 7.987 ( 8.244 4.760 -11.409) 14.859 8.934 ( 4.311 2.489 18.154) 18.824 8.973 ( 8.206 4.738 15.439) 18.115 9.278 ( 2.994 1.729 -14.919) 15.315 9.309 ( 5.250 3.031 -16.563) 17.638 9.981 ( 2.485 1.435 0.473) 2.908 9.994 ( 3.884 2.242 -0.808) 4.557 11.459 ( -2.740 -1.582 2.447) 4.000 11.510 ( -2.316 -1.337 -2.417) 3.605 11.515 ( 1.622 0.936 4.479) 4.855 11.624 ( 6.083 3.512 -6.737) 9.733 12.901 ( 1.176 0.679 3.460) 3.717 12.930 ( 5.388 3.111 3.475) 7.126 12.952 ( 2.045 1.180 -1.705) 2.912 12.989 ( 5.753 3.321 -2.154) 6.983 13.297 ( 2.384 1.376 25.525) 25.673 13.615 ( -6.907 -3.988 -5.473) 9.672 14.573 ( -1.727 -0.997 6.866) 7.150 14.636 ( 0.978 0.565 1.713) 2.052 14.663 ( -6.140 -3.545 -1.176) 7.187 14.738 ( -1.346 -0.777 -9.114) 9.246 15.303 ( 3.559 2.055 5.801) 7.109 15.595 ( -1.556 -0.899 -22.097) 22.170 15.929 ( 0.889 0.513 13.200) 13.240 16.022 ( 8.616 4.974 13.198) 16.528 16.192 ( 1.065 0.615 -12.241) 12.303 16.317 ( 10.631 6.138 -15.983) 20.153 17.722 ( -11.559 -6.674 12.334) 18.174 17.922 ( -11.694 -6.752 -7.562) 15.476 20.221 ( -12.726 -7.347 8.914) 17.187 20.333 ( -5.068 -2.926 -2.813) 6.493 21.746 ( -2.975 -1.718 3.855) 5.164 21.810 ( 1.281 0.740 3.634) 3.923 21.818 ( -2.562 -1.479 -3.018) 4.227 21.876 ( 1.998 1.154 -2.681) 3.537 22.808 ( -16.700 -9.642 -1.066) 19.313 22.831 ( -15.436 -8.912 -3.206) 18.110 23.311 ( -2.092 -1.208 4.555) 5.156 23.413 ( -2.303 -1.330 -5.184) 5.826 23.437 ( 0.120 0.069 4.662) 4.664 23.512 ( 1.467 0.847 -2.712) 3.197 25.126 ( 4.327 2.498 12.987) 13.915 25.210 ( 2.604 1.504 0.083) 3.009 25.212 ( 2.330 1.345 -0.107) 2.693 25.362 ( 2.349 1.356 -10.005) 10.366 26.263 ( -0.030 -0.018 5.112) 5.112 26.371 ( 0.015 0.009 -5.136) 5.136 26.457 ( 15.461 8.927 7.306) 19.290 26.665 ( 20.457 11.811 -14.177) 27.549 27.941 ( 0.287 0.166 0.955) 1.011 27.958 ( 0.077 0.045 -0.689) 0.695 28.061 ( 10.490 6.056 1.616) 12.220 28.103 ( 12.440 7.182 -2.819) 14.638 30.539 ( -8.673 -5.007 2.171) 10.247 30.561 ( -12.316 -7.111 0.824) 14.245 ======================= Grid point 220 (31/42) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.348 ( 17.775 10.262 21.650) 29.832 2.511 ( 16.686 9.634 21.557) 28.912 2.734 ( 8.615 4.974 -15.475) 18.396 2.854 ( 9.503 5.486 -12.435) 16.584 3.345 ( 8.332 4.811 11.252) 14.805 3.455 ( 0.412 0.238 -0.842) 0.967 4.080 ( 1.650 0.952 7.218) 7.465 4.211 ( 4.796 2.769 8.374) 10.039 4.259 ( 3.084 1.781 -9.852) 10.476 4.455 ( 6.968 4.023 -14.301) 16.409 4.910 ( 19.703 11.375 4.896) 23.272 4.981 ( 17.133 9.892 25.366) 32.169 5.002 ( 17.373 10.030 -3.818) 20.421 5.407 ( 1.060 0.612 -12.884) 12.942 5.755 ( 6.729 3.885 7.375) 10.713 5.932 ( 8.612 4.972 -9.280) 13.602 6.157 ( 18.686 10.788 -0.996) 21.600 6.238 ( 19.300 11.143 -6.847) 23.314 7.136 ( -3.936 -2.272 11.145) 12.036 7.418 ( -5.278 -3.047 -14.719) 15.931 7.534 ( -2.248 -1.298 7.060) 7.522 7.698 ( -4.170 -2.407 -8.667) 9.915 7.957 ( 8.155 4.708 6.008) 11.170 8.163 ( 8.207 4.738 -12.962) 16.057 9.042 ( 4.912 2.836 16.932) 17.857 9.222 ( 13.648 7.880 7.093) 17.282 9.352 ( 3.289 1.899 -12.843) 13.393 9.445 ( 6.897 3.982 -12.392) 14.731 10.047 ( 2.994 1.729 1.890) 3.940 10.098 ( 4.854 2.802 -3.092) 6.401 11.382 ( -3.937 -2.273 2.764) 5.320 11.441 ( -3.725 -2.150 -2.916) 5.196 11.528 ( -1.245 -0.719 8.564) 8.684 11.720 ( 1.332 0.769 -10.981) 11.089 12.860 ( -4.460 -2.575 6.558) 8.338 12.960 ( -2.483 -1.433 -3.152) 4.261 13.099 ( 9.648 5.570 3.955) 11.822 13.168 ( 10.169 5.871 -2.697) 12.048 13.421 ( 8.361 4.827 13.394) 16.511 13.550 ( 2.374 1.371 -0.008) 2.742 14.457 ( -9.765 -5.638 10.223) 15.220 14.515 ( -3.525 -2.035 7.591) 8.613 14.645 ( -2.227 -1.286 -4.783) 5.431 14.692 ( -2.843 -1.641 -9.493) 10.044 15.395 ( 3.584 2.069 1.989) 4.592 15.582 ( 0.865 0.499 -16.348) 16.379 15.956 ( 1.556 0.899 13.367) 13.487 16.225 ( 1.755 1.013 -12.478) 12.642 16.253 ( 11.247 6.493 13.120) 18.460 16.570 ( 10.836 6.256 -17.714) 21.688 17.400 ( -16.067 -9.277 10.475) 21.306 17.572 ( -18.851 -10.883 -6.290) 22.657 19.946 ( -10.760 -6.212 16.060) 20.305 20.214 ( -5.028 -2.903 -10.156) 11.698 21.656 ( -4.933 -2.848 4.300) 7.137 21.739 ( -4.372 -2.524 -3.656) 6.233 21.788 ( -3.290 -1.899 4.002) 5.518 21.881 ( -2.437 -1.407 -4.499) 5.306 22.532 ( -7.549 -4.359 0.667) 8.743 22.604 ( -4.706 -2.717 -5.802) 7.949 23.250 ( -3.182 -1.837 4.396) 5.730 23.347 ( -3.478 -2.008 -4.799) 6.257 23.347 ( -6.719 -3.879 7.897) 11.070 23.464 ( -5.038 -2.909 -3.371) 6.723 25.264 ( 7.472 4.314 11.209) 14.144 25.285 ( 4.140 2.390 0.279) 4.789 25.292 ( 4.619 2.667 -0.353) 5.345 25.460 ( 6.568 3.792 -7.972) 11.003 26.258 ( -0.497 -0.287 5.123) 5.155 26.366 ( -0.587 -0.339 -5.112) 5.157 26.838 ( 17.321 10.000 8.379) 21.685 27.075 ( 15.524 8.963 -15.078) 23.424 27.949 ( 0.423 0.244 0.670) 0.829 27.960 ( 0.145 0.084 -0.422) 0.454 28.349 ( 14.475 8.357 3.026) 16.986 28.439 ( 16.322 9.424 -6.340) 19.885 30.248 ( -14.808 -8.549 4.820) 17.765 30.290 ( -13.099 -7.563 -0.149) 15.126 ======================= Grid point 221 (32/42) ======================= q-point: ( 0.30 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.708 ( 14.059 8.117 11.463) 19.873 2.835 ( 12.591 7.269 12.431) 19.129 2.911 ( 6.984 4.032 -8.061) 11.403 3.029 ( 6.402 3.696 -6.693) 9.972 3.442 ( 1.015 0.586 2.914) 3.141 3.473 ( 1.282 0.740 0.174) 1.490 4.134 ( 3.199 1.847 8.264) 9.053 4.315 ( 4.966 2.867 7.589) 9.512 4.318 ( 1.943 1.122 -9.148) 9.419 4.562 ( 3.065 1.770 -15.426) 15.827 5.277 ( 13.661 7.887 7.216) 17.347 5.342 ( 11.111 6.415 9.451) 15.936 5.416 ( 18.811 10.861 -6.137) 22.571 5.456 ( 3.617 2.088 -1.874) 4.577 5.896 ( 4.920 2.841 9.692) 11.234 6.126 ( 7.745 4.472 -11.959) 14.933 6.518 ( 13.208 7.626 9.378) 17.904 6.686 ( 18.644 10.764 -5.309) 22.174 7.117 ( 1.215 0.701 8.107) 8.228 7.337 ( -1.900 -1.097 -11.264) 11.476 7.550 ( 3.944 2.277 3.420) 5.695 7.644 ( -0.138 -0.080 -5.609) 5.612 8.212 ( 15.885 9.171 5.973) 19.291 8.407 ( 15.278 8.821 -10.642) 20.602 9.138 ( 3.720 2.148 15.703) 16.280 9.411 ( 1.873 1.081 -10.343) 10.567 9.531 ( 12.792 7.385 -0.890) 14.798 9.614 ( 8.937 5.160 -7.299) 12.640 10.091 ( 0.621 0.359 3.144) 3.225 10.182 ( 2.418 1.396 -5.763) 6.403 11.302 ( -2.985 -1.724 2.524) 4.272 11.358 ( -3.495 -2.018 -2.891) 4.965 11.440 ( -6.758 -3.902 10.707) 13.248 11.655 ( -7.217 -4.167 -10.597) 13.481 12.754 ( -4.117 -2.377 6.124) 7.753 12.870 ( -4.789 -2.765 -4.728) 7.275 13.341 ( 11.862 6.848 4.388) 14.383 13.418 ( 11.967 6.909 -3.106) 14.163 13.591 ( 5.020 2.898 6.269) 8.538 13.675 ( 6.752 3.898 -1.800) 8.001 14.286 ( -3.788 -2.187 16.542) 17.111 14.417 ( -5.380 -3.106 8.643) 10.643 14.564 ( -4.313 -2.490 -7.958) 9.388 14.612 ( -4.397 -2.539 -10.128) 11.330 15.417 ( -1.533 -0.885 5.088) 5.387 15.636 ( 3.140 1.813 -14.467) 14.914 15.994 ( 1.749 1.010 13.437) 13.587 16.265 ( 1.787 1.032 -12.640) 12.807 16.459 ( 5.297 3.058 13.013) 14.379 16.723 ( 1.269 0.733 -9.604) 9.715 17.089 ( -12.142 -7.010 2.821) 14.302 17.199 ( -9.401 -5.427 -6.574) 12.690 19.763 ( -6.050 -3.493 18.599) 19.867 20.127 ( -2.757 -1.592 -16.430) 16.736 21.542 ( -5.072 -2.929 4.662) 7.486 21.636 ( -4.704 -2.716 -4.305) 6.931 21.687 ( -5.215 -3.011 3.457) 6.943 21.791 ( -4.477 -2.585 -6.032) 7.945 22.461 ( -0.232 -0.134 4.442) 4.450 22.570 ( 0.407 0.235 -5.613) 5.632 23.181 ( -2.865 -1.654 4.194) 5.342 23.191 ( -6.663 -3.847 7.958) 11.069 23.270 ( -3.253 -1.878 -4.289) 5.701 23.325 ( -6.948 -4.011 -4.654) 9.275 25.386 ( 4.805 2.774 0.807) 5.607 25.404 ( 5.330 3.077 -0.919) 6.223 25.426 ( 6.740 3.891 11.618) 13.984 25.633 ( 8.382 4.840 -8.462) 12.857 26.240 ( -1.199 -0.692 4.902) 5.094 26.342 ( -1.562 -0.902 -4.866) 5.189 27.174 ( 12.637 7.296 6.837) 16.114 27.350 ( 9.732 5.619 -10.170) 15.156 27.957 ( 0.278 0.161 0.470) 0.569 27.965 ( 0.251 0.145 -0.244) 0.378 28.662 ( 13.318 7.689 4.359) 15.984 28.777 ( 13.995 8.080 -7.095) 17.649 29.938 ( -13.089 -7.557 4.493) 15.768 29.993 ( -13.265 -7.659 -1.254) 15.368 ======================= Grid point 222 (33/42) ======================= q-point: ( 0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.946 ( 7.364 4.252 4.645) 9.689 3.029 ( 3.595 2.075 -3.335) 5.325 3.051 ( 6.708 3.873 5.142) 9.297 3.132 ( 2.840 1.640 -2.774) 4.295 3.454 ( 0.593 0.342 2.410) 2.506 3.486 ( -0.040 -0.023 -0.414) 0.417 4.214 ( 3.825 2.208 6.669) 7.999 4.334 ( -0.609 -0.352 -4.561) 4.615 4.438 ( 5.807 3.353 3.213) 7.436 4.607 ( 1.102 0.636 -12.498) 12.563 5.415 ( -0.446 -0.258 7.670) 7.688 5.535 ( 9.745 5.626 11.223) 15.892 5.554 ( 2.414 1.394 -5.296) 5.985 5.777 ( 13.004 7.508 -11.519) 18.925 5.940 ( -0.648 -0.374 11.524) 11.549 6.224 ( 0.661 0.382 -15.072) 15.091 6.725 ( 5.799 3.348 19.013) 20.157 6.986 ( 8.595 4.962 -4.720) 10.990 7.133 ( -0.219 -0.126 2.728) 2.740 7.324 ( 0.070 0.040 -13.848) 13.848 7.670 ( 4.797 2.769 0.929) 5.616 7.702 ( 5.140 2.967 -1.976) 6.255 8.647 ( 21.059 12.158 8.663) 25.814 8.797 ( 16.863 9.736 -3.152) 19.725 9.205 ( 2.313 1.335 14.356) 14.603 9.430 ( -0.077 -0.044 -6.946) 6.946 9.716 ( 5.186 2.994 2.833) 6.624 9.852 ( 9.952 5.746 -12.875) 17.257 10.077 ( -1.371 -0.792 3.593) 3.927 10.203 ( -0.134 -0.077 -8.709) 8.710 11.253 ( -8.847 -5.108 8.891) 13.543 11.257 ( -1.123 -0.648 1.795) 2.215 11.298 ( -1.900 -1.097 -2.118) 3.050 11.436 ( -10.948 -6.321 -8.901) 15.461 12.696 ( -1.293 -0.747 2.570) 2.972 12.767 ( -4.222 -2.438 -4.391) 6.561 13.597 ( 10.621 6.132 3.931) 12.879 13.599 ( -2.991 -1.727 11.240) 11.759 13.663 ( 9.209 5.317 -2.552) 10.936 13.786 ( 3.120 1.801 -6.477) 7.411 14.285 ( -6.098 -3.521 10.004) 12.234 14.338 ( 6.772 3.910 8.212) 11.340 14.489 ( -2.011 -1.161 -4.915) 5.436 14.506 ( -4.724 -2.728 -11.156) 12.419 15.347 ( -4.194 -2.421 12.650) 13.545 15.676 ( 0.163 0.094 -16.853) 16.854 16.028 ( 1.203 0.695 13.328) 13.400 16.298 ( 1.113 0.642 -12.626) 12.691 16.427 ( -5.181 -2.991 11.254) 12.745 16.641 ( -6.869 -3.966 -8.266) 11.456 16.942 ( 0.573 0.331 10.855) 10.875 17.191 ( 3.244 1.873 -13.422) 13.935 19.669 ( -2.670 -1.542 19.814) 20.052 20.087 ( -1.089 -0.629 -20.315) 20.354 21.447 ( -3.211 -1.854 4.789) 6.056 21.546 ( -3.086 -1.782 -4.680) 5.882 21.588 ( -3.275 -1.891 4.496) 5.875 21.713 ( -2.474 -1.428 -7.213) 7.758 22.479 ( 1.355 0.783 6.335) 6.526 22.586 ( 0.586 0.338 -3.216) 3.286 23.080 ( -2.949 -1.703 4.553) 5.686 23.131 ( -1.584 -0.914 3.904) 4.311 23.180 ( -5.811 -3.355 -4.374) 8.010 23.211 ( -1.937 -1.119 -3.755) 4.371 25.483 ( 3.526 2.036 1.283) 4.269 25.510 ( 3.851 2.223 -1.379) 4.656 25.547 ( 3.972 2.293 13.421) 14.183 25.795 ( 5.662 3.269 -10.532) 12.396 26.211 ( -1.216 -0.702 4.396) 4.614 26.303 ( -1.733 -1.000 -4.381) 4.816 27.384 ( 6.394 3.692 5.255) 9.062 27.510 ( 4.822 2.784 -6.765) 8.762 27.961 ( 0.086 0.050 0.559) 0.568 27.970 ( 0.216 0.125 -0.349) 0.429 28.918 ( 9.520 5.496 5.578) 12.327 29.050 ( 10.556 6.094 -6.912) 14.012 29.677 ( -10.321 -5.959 3.355) 12.381 29.729 ( -9.940 -5.739 -1.777) 11.615 ======================= Grid point 223 (34/42) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.029 ( 0.000 0.000 2.096) 2.096 3.068 ( 0.000 0.000 -1.537) 1.537 3.127 ( 0.000 0.000 2.143) 2.143 3.159 ( -0.000 -0.000 -0.838) 0.838 3.466 ( 0.000 0.000 1.578) 1.578 3.481 ( 0.000 0.000 0.416) 0.416 4.285 ( 0.000 0.000 2.201) 2.201 4.299 ( -0.000 -0.000 1.274) 1.274 4.522 ( 0.000 0.000 -1.188) 1.188 4.611 ( -0.000 -0.000 -8.799) 8.799 5.403 ( 0.000 0.000 8.596) 8.596 5.570 ( 0.000 0.000 -7.260) 7.260 5.666 ( 0.000 0.000 12.962) 12.962 5.881 ( 0.000 0.000 7.504) 7.504 5.975 ( 0.000 0.000 -9.935) 9.935 6.200 ( 0.000 0.000 -15.992) 15.992 6.787 ( 0.000 0.000 22.325) 22.325 7.092 ( 0.000 0.000 -6.884) 6.884 7.112 ( -0.000 -0.000 4.025) 4.025 7.325 ( 0.000 0.000 -16.840) 16.840 7.726 ( 0.000 0.000 2.388) 2.388 7.778 ( 0.000 0.000 -2.523) 2.523 8.938 ( -0.000 -0.000 7.146) 7.146 8.997 ( 0.000 0.000 2.944) 2.944 9.233 ( 0.000 0.000 13.396) 13.396 9.424 ( 0.000 0.000 -4.617) 4.617 9.777 ( 0.000 0.000 5.426) 5.426 9.970 ( 0.000 0.000 -14.289) 14.289 10.057 ( 0.000 0.000 3.457) 3.457 10.197 ( 0.000 0.000 -10.257) 10.257 11.139 ( 0.000 0.000 5.245) 5.245 11.246 ( 0.000 0.000 1.358) 1.358 11.276 ( 0.000 0.000 -1.554) 1.554 11.284 ( 0.000 0.000 -8.298) 8.298 12.687 ( 0.000 0.000 -0.076) 0.076 12.710 ( 0.000 0.000 -2.472) 2.472 13.553 ( 0.000 0.000 15.177) 15.177 13.746 ( 0.000 0.000 1.790) 1.790 13.767 ( 0.000 0.000 -0.449) 0.449 13.818 ( 0.000 0.000 -9.553) 9.553 14.199 ( 0.000 0.000 11.130) 11.130 14.443 ( 0.000 0.000 -12.059) 12.059 14.450 ( -0.000 -0.000 -0.796) 0.796 14.464 ( 0.000 0.000 -0.647) 0.647 15.284 ( 0.000 0.000 18.044) 18.044 15.668 ( 0.000 0.000 -17.337) 17.337 16.042 ( 0.000 0.000 13.235) 13.235 16.311 ( 0.000 0.000 -12.577) 12.577 16.362 ( 0.000 0.000 9.253) 9.253 16.550 ( 0.000 0.000 -7.827) 7.827 16.969 ( 0.000 0.000 12.081) 12.081 17.235 ( 0.000 0.000 -13.567) 13.567 19.640 ( 0.000 0.000 20.243) 20.243 20.075 ( 0.000 0.000 -21.606) 21.606 21.410 ( 0.000 0.000 4.799) 4.799 21.511 ( 0.000 0.000 -4.784) 4.784 21.551 ( 0.000 0.000 5.098) 5.098 21.685 ( 0.000 0.000 -7.641) 7.641 22.499 ( 0.000 0.000 6.835) 6.835 22.591 ( 0.000 0.000 -1.289) 1.289 23.061 ( 0.000 0.000 0.420) 0.420 23.098 ( 0.000 0.000 -2.432) 2.432 23.113 ( 0.000 0.000 3.741) 3.741 23.189 ( 0.000 0.000 -3.502) 3.502 25.525 ( 0.000 0.000 1.470) 1.470 25.556 ( 0.000 0.000 -1.528) 1.528 25.592 ( 0.000 0.000 14.306) 14.306 25.861 ( 0.000 0.000 -11.559) 11.559 26.196 ( 0.000 0.000 4.033) 4.033 26.280 ( 0.000 0.000 -4.057) 4.057 27.455 ( 0.000 0.000 4.664) 4.664 27.564 ( 0.000 0.000 -5.669) 5.669 27.962 ( 0.000 0.000 0.635) 0.635 27.973 ( 0.000 0.000 -0.431) 0.431 29.039 ( 0.000 0.000 6.722) 6.722 29.195 ( 0.000 0.000 -8.144) 8.144 29.533 ( -0.000 -0.000 4.233) 4.233 29.604 ( 0.000 0.000 -2.587) 2.587 ======================= Grid point 230 (35/42) ======================= q-point: ( 0.10 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.253 ( 10.610 18.378 24.451) 32.375 2.405 ( 10.262 17.774 23.704) 31.354 2.688 ( 5.084 8.805 -17.387) 20.141 2.793 ( 5.878 10.181 -14.554) 18.709 3.290 ( 5.768 9.990 16.485) 20.120 3.453 ( 0.198 0.342 -1.728) 1.773 4.097 ( 1.738 3.010 6.693) 7.541 4.153 ( 1.970 3.412 5.831) 7.037 4.286 ( 3.758 6.509 -7.714) 10.769 4.383 ( 3.511 6.081 -12.211) 14.086 4.776 ( 9.940 17.216 8.759) 21.723 4.897 ( 9.629 16.678 24.726) 31.340 4.904 ( 9.416 16.309 -5.243) 19.548 5.401 ( 0.021 0.036 -16.485) 16.485 5.738 ( 4.392 7.607 5.902) 10.583 5.851 ( 4.171 7.225 -5.625) 10.061 6.083 ( 11.068 19.171 -5.336) 22.771 6.099 ( 8.761 15.174 -6.641) 18.738 7.161 ( -3.560 -6.165 11.077) 13.167 7.436 ( -3.842 -6.655 -12.222) 14.437 7.595 ( -0.064 -0.110 1.455) 1.461 7.725 ( -2.072 -3.590 -7.176) 8.287 7.890 ( 2.713 4.698 8.043) 9.702 8.112 ( 4.182 7.244 -12.956) 15.422 9.070 ( 5.500 9.526 16.177) 19.562 9.087 ( 4.742 8.214 9.580) 13.481 9.358 ( 1.426 2.469 -14.286) 14.568 9.377 ( 4.127 7.148 -12.757) 15.194 10.031 ( 1.991 3.449 1.515) 4.261 10.071 ( 3.141 5.440 -2.482) 6.754 11.397 ( -2.645 -4.582 2.804) 5.987 11.454 ( -2.438 -4.223 -2.399) 5.435 11.545 ( 0.772 1.336 6.955) 7.124 11.716 ( 2.585 4.478 -10.354) 11.573 12.938 ( -0.372 -0.644 5.441) 5.491 12.944 ( 0.229 0.397 2.428) 2.471 13.020 ( 2.477 4.290 0.384) 4.968 13.071 ( 2.876 4.982 -2.782) 6.390 13.392 ( 5.324 9.221 15.563) 18.857 13.553 ( 0.324 0.562 -0.674) 0.936 14.500 ( -5.226 -9.052 6.306) 12.208 14.552 ( -1.959 -3.394 8.862) 9.690 14.625 ( -2.104 -3.644 -4.418) 6.101 14.745 ( 0.501 0.868 -8.575) 8.634 15.363 ( 2.209 3.827 2.839) 5.252 15.573 ( -0.600 -1.039 -17.841) 17.881 15.960 ( 1.449 2.510 12.894) 13.215 16.160 ( 4.219 7.308 7.986) 11.618 16.244 ( 3.474 6.018 -7.211) 10.014 16.497 ( 6.414 11.109 -17.942) 22.055 17.494 ( -9.203 -15.939 11.560) 21.734 17.679 ( -10.346 -17.920 -6.709) 21.752 20.012 ( -7.044 -12.201 14.806) 20.437 20.243 ( -3.267 -5.658 -8.149) 10.445 21.689 ( -3.237 -5.607 1.043) 6.558 21.695 ( -3.883 -6.725 0.011) 7.765 21.875 ( 0.034 0.060 1.317) 1.318 21.902 ( 1.788 3.097 -1.075) 3.734 22.595 ( -6.287 -10.890 -1.431) 12.656 22.624 ( -4.634 -8.026 -4.368) 10.245 23.274 ( -2.099 -3.635 2.769) 5.029 23.323 ( -3.486 -6.037 0.061) 6.972 23.412 ( -2.228 -3.860 3.459) 5.642 23.494 ( -1.856 -3.215 -2.676) 4.576 25.212 ( 3.455 5.984 10.929) 12.930 25.261 ( 2.100 3.637 0.092) 4.200 25.269 ( 2.666 4.618 0.408) 5.348 25.419 ( 2.774 4.804 -8.314) 9.995 26.282 ( 0.832 1.442 4.655) 4.944 26.379 ( 0.536 0.928 -4.549) 4.673 26.724 ( 9.796 16.966 8.384) 21.310 26.968 ( 9.505 16.462 -15.996) 24.844 27.951 ( 0.507 0.879 0.664) 1.212 27.963 ( 0.284 0.492 -0.445) 0.721 28.262 ( 7.998 13.852 2.520) 16.192 28.338 ( 9.127 15.809 -5.547) 19.079 30.335 ( -8.603 -14.900 4.272) 17.728 30.365 ( -7.179 -12.435 0.387) 14.364 ======================= Grid point 231 (36/42) ======================= q-point: ( 0.20 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.607 ( 11.319 14.960 14.211) 23.534 2.726 ( 10.871 12.010 15.224) 22.231 2.861 ( 5.665 7.512 -9.554) 13.409 2.973 ( 5.853 6.563 -8.500) 12.230 3.429 ( 2.439 3.055 3.832) 5.474 3.457 ( 0.526 -0.142 0.842) 1.003 4.163 ( 0.409 7.509 7.923) 10.924 4.244 ( 5.030 2.571 4.980) 7.530 4.392 ( -1.226 10.075 -7.509) 12.625 4.511 ( 6.398 2.600 -13.362) 15.042 5.111 ( 13.065 10.167 8.333) 18.534 5.203 ( 10.797 7.841 -1.331) 13.410 5.302 ( 13.036 19.809 8.697) 25.259 5.466 ( 4.739 8.634 -4.486) 10.822 5.894 ( 3.497 9.753 5.593) 11.774 6.037 ( 8.871 6.723 -8.445) 13.972 6.399 ( 10.679 12.377 2.719) 16.572 6.475 ( 16.221 11.436 -3.281) 20.117 7.096 ( -0.041 -1.519 9.905) 10.021 7.336 ( -1.900 -3.916 -10.922) 11.757 7.624 ( -1.884 10.121 1.836) 10.457 7.700 ( -0.426 4.215 -5.353) 6.826 8.032 ( 11.467 3.965 8.236) 14.664 8.266 ( 8.307 5.682 -12.329) 15.915 9.184 ( -0.555 10.950 9.444) 14.471 9.327 ( 9.704 1.775 -1.256) 9.945 9.411 ( 6.456 4.189 -3.872) 8.615 9.542 ( 6.296 6.973 -9.031) 13.031 10.093 ( 1.250 2.644 3.147) 4.297 10.178 ( 2.725 5.288 -5.229) 7.920 11.302 ( -2.522 -5.333 2.956) 6.598 11.360 ( -2.829 -5.680 -2.104) 6.685 11.537 ( -3.606 0.908 9.022) 9.758 11.742 ( -3.433 0.887 -11.140) 11.690 12.843 ( -7.421 0.572 5.761) 9.411 12.923 ( -3.124 -2.457 -1.263) 4.170 13.139 ( 10.367 -0.567 3.255) 10.881 13.204 ( 11.089 -1.197 -2.436) 11.417 13.597 ( 5.020 10.499 6.453) 13.306 13.662 ( 4.834 9.471 -0.766) 10.661 14.318 ( -5.242 -7.387 10.736) 14.047 14.481 ( -4.596 -2.896 8.917) 10.441 14.512 ( -2.646 -8.225 -3.387) 9.280 14.748 ( -2.934 4.363 -8.922) 10.356 15.423 ( 0.869 1.281 1.747) 2.334 15.574 ( 2.777 -1.167 -13.011) 13.355 16.012 ( 0.531 4.376 12.727) 13.469 16.252 ( 2.493 2.635 -7.519) 8.348 16.422 ( 5.732 9.430 7.483) 13.334 16.678 ( 4.669 3.189 -12.902) 14.087 17.188 ( -9.483 -10.690 4.255) 14.910 17.292 ( -13.284 -17.039 -4.475) 22.063 19.808 ( -5.690 -7.421 17.912) 20.206 20.144 ( -2.676 -4.052 -14.372) 15.170 21.538 ( -4.742 -8.169 0.269) 9.449 21.578 ( -1.564 -9.932 -3.499) 10.646 21.845 ( -6.085 4.855 5.326) 9.432 21.930 ( -3.489 4.756 -2.507) 6.409 22.460 ( -1.910 -2.999 1.911) 4.036 22.544 ( 0.561 -2.978 -5.930) 6.660 23.167 ( -4.231 -7.208 3.228) 8.960 23.200 ( -2.177 -8.925 1.396) 9.292 23.324 ( -4.262 -1.972 2.595) 5.365 23.404 ( -4.582 -3.052 -3.211) 6.373 25.330 ( 5.133 3.172 6.319) 8.737 25.346 ( 3.723 3.747 0.505) 5.306 25.381 ( 4.472 5.625 3.472) 7.981 25.540 ( 6.224 4.199 -7.599) 10.682 26.306 ( -1.685 4.762 4.442) 6.726 26.395 ( -1.288 3.438 -4.127) 5.523 27.045 ( 11.713 10.754 7.299) 17.496 27.240 ( 9.352 7.569 -11.671) 16.762 27.971 ( 0.090 2.004 0.305) 2.029 27.975 ( 0.041 1.530 -0.127) 1.536 28.547 ( 10.734 11.503 3.589) 16.137 28.650 ( 11.568 11.737 -6.938) 17.881 30.040 ( -10.482 -12.460 4.977) 17.026 30.095 ( -10.311 -12.191 -1.018) 15.999 ======================= Grid point 232 (37/42) ======================= q-point: ( 0.30 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.881 ( 7.674 8.785 6.329) 13.271 2.970 ( 7.119 5.900 3.601) 9.923 3.007 ( 4.575 5.876 -0.649) 7.475 3.102 ( 3.609 3.636 -4.085) 6.553 3.446 ( 0.146 -0.315 2.370) 2.396 3.472 ( 0.756 -0.963 0.009) 1.224 4.258 ( 0.462 10.530 7.397) 12.877 4.356 ( 3.575 4.861 1.061) 6.126 4.451 ( -1.683 8.867 -1.929) 9.229 4.616 ( 1.326 4.963 -13.067) 14.040 5.294 ( 6.207 -3.874 5.928) 9.416 5.396 ( 9.354 -2.419 -2.594) 10.004 5.603 ( 3.366 16.753 7.036) 18.479 5.744 ( 9.392 16.904 -5.688) 20.157 6.004 ( -1.809 8.770 7.635) 11.768 6.214 ( 3.936 5.256 -11.799) 13.503 6.646 ( 9.024 5.429 11.459) 15.563 6.805 ( 15.452 1.703 -3.934) 16.035 7.102 ( 1.516 -1.463 6.307) 6.649 7.290 ( -0.233 -2.758 -9.398) 9.797 7.722 ( 0.153 12.563 1.291) 12.630 7.772 ( -1.984 12.180 -3.669) 12.874 8.370 ( 21.320 7.303 8.436) 24.063 8.531 ( 17.191 3.486 -4.241) 18.047 9.279 ( 0.071 10.556 6.512) 12.403 9.387 ( 3.069 -1.759 -4.374) 5.625 9.649 ( 8.851 4.091 -1.376) 9.847 9.704 ( 8.271 3.929 -7.640) 11.925 10.115 ( -0.911 2.397 4.126) 4.858 10.247 ( -0.463 5.191 -8.514) 9.982 11.218 ( -2.034 -5.446 3.225) 6.648 11.266 ( -1.572 -5.605 -0.943) 5.897 11.447 ( -8.297 2.407 7.256) 11.282 11.619 ( -11.048 0.260 -8.870) 14.171 12.747 ( -4.905 1.467 3.738) 6.339 12.832 ( -5.425 -0.860 -4.194) 6.911 13.336 ( 16.011 -5.295 3.517) 17.226 13.391 ( 14.712 -6.140 -1.860) 16.050 13.672 ( -2.219 0.711 8.514) 8.827 13.816 ( 2.374 7.548 -5.226) 9.483 14.208 ( -1.771 -7.408 5.176) 9.209 14.315 ( -2.327 -13.746 -3.516) 14.378 14.491 ( -0.821 10.190 13.824) 17.193 14.743 ( -5.450 9.666 -8.698) 14.099 15.406 ( -3.395 0.470 6.231) 7.111 15.631 ( 4.253 -1.280 -13.681) 14.384 16.052 ( -0.837 4.280 12.683) 13.412 16.300 ( 0.025 1.792 -9.682) 9.846 16.487 ( -4.509 -1.443 8.265) 9.525 16.661 ( -2.309 -7.782 -5.229) 9.655 16.963 ( -5.010 -3.585 5.788) 8.453 17.145 ( 3.425 0.203 -11.658) 12.152 19.682 ( -2.777 -4.674 19.289) 20.041 20.081 ( -0.840 -3.221 -18.891) 19.182 21.400 ( -1.917 -8.338 1.253) 8.647 21.470 ( -0.016 -9.303 -5.354) 10.733 21.780 ( -9.261 8.994 6.246) 14.341 21.893 ( -7.876 8.598 -4.285) 12.422 22.449 ( 2.002 -1.028 4.981) 5.466 22.553 ( 2.425 -1.921 -4.375) 5.358 23.028 ( -1.927 -9.315 3.906) 10.283 23.088 ( -0.285 -10.054 -1.034) 10.111 23.246 ( -4.133 0.633 2.061) 4.661 23.305 ( -5.079 -0.235 -2.681) 5.748 25.434 ( 4.942 0.994 4.853) 6.998 25.447 ( 4.358 2.416 1.711) 5.268 25.501 ( 4.022 3.842 4.328) 7.048 25.681 ( 7.415 0.145 -8.916) 11.597 26.315 ( -4.397 7.883 4.287) 9.993 26.399 ( -3.960 6.546 -3.683) 8.491 27.291 ( 8.802 4.730 5.306) 11.314 27.423 ( 7.283 1.853 -7.254) 10.445 27.989 ( -0.803 2.997 0.261) 3.114 27.993 ( -0.617 2.870 -0.113) 2.938 28.814 ( 9.982 7.788 4.430) 13.413 28.927 ( 10.891 7.077 -6.541) 14.542 29.765 ( -9.456 -10.073 3.695) 14.302 29.817 ( -9.671 -10.348 -1.478) 14.241 ======================= Grid point 233 (38/42) ======================= q-point: ( 0.40 0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.023 ( 2.460 3.476 2.288) 4.834 3.065 ( 1.380 1.770 -1.669) 2.797 3.118 ( 2.397 2.771 2.510) 4.441 3.158 ( 0.651 0.940 -1.297) 1.729 3.449 ( 0.980 -0.976 1.738) 2.221 3.465 ( 0.474 -1.941 0.334) 2.026 4.360 ( -1.632 11.255 5.163) 12.490 4.415 ( -4.961 9.195 -0.235) 10.451 4.530 ( 1.577 6.090 -0.337) 6.300 4.642 ( -2.456 2.843 -9.398) 10.122 5.319 ( 4.400 -7.182 7.111) 11.023 5.461 ( 5.066 -7.059 -5.613) 10.344 5.764 ( -1.167 12.658 9.820) 16.063 5.976 ( 0.299 5.274 3.077) 6.113 6.026 ( -3.866 15.112 -5.286) 16.470 6.249 ( -3.439 3.215 -13.222) 14.035 6.797 ( 2.839 4.317 16.855) 17.629 7.012 ( 9.091 -1.149 -3.885) 9.953 7.095 ( 0.105 -3.164 2.474) 4.018 7.262 ( 0.893 -4.310 -10.791) 11.654 7.834 ( -0.788 9.350 -0.632) 9.404 7.842 ( -3.806 11.550 -1.851) 12.301 8.730 ( 16.121 -6.136 8.273) 19.131 8.786 ( 12.568 -6.027 3.111) 14.281 9.390 ( 1.171 8.886 4.898) 10.214 9.428 ( -0.492 4.301 1.641) 4.630 9.734 ( 1.955 -0.637 2.212) 3.020 9.849 ( 6.616 -4.231 -10.934) 13.462 10.141 ( -1.052 6.462 1.021) 6.626 10.265 ( -3.296 5.445 -9.896) 11.766 11.125 ( -2.407 -3.440 4.330) 6.031 11.207 ( -0.377 -4.057 -3.161) 5.157 11.354 ( -6.438 5.542 3.821) 9.315 11.456 ( -9.473 5.717 -6.048) 12.610 12.708 ( -1.958 1.797 0.446) 2.695 12.745 ( -3.923 0.376 -3.251) 5.109 13.487 ( 6.548 -7.903 6.616) 12.211 13.541 ( 12.911 -11.194 0.344) 17.092 13.673 ( 6.068 -0.895 6.706) 9.088 13.849 ( -1.680 -2.553 -7.266) 7.882 14.096 ( 0.162 -7.779 4.961) 9.228 14.187 ( 3.452 -14.643 -3.096) 15.359 14.627 ( -2.613 17.095 5.181) 18.053 14.753 ( -7.383 13.952 -6.200) 16.959 15.343 ( -4.912 2.694 13.693) 14.795 15.666 ( 0.706 0.118 -15.650) 15.667 16.065 ( -1.367 2.643 12.075) 12.436 16.258 ( -1.135 -5.067 -1.886) 5.525 16.418 ( -1.320 1.364 -1.015) 2.152 16.524 ( -1.465 -7.770 -6.151) 10.018 16.971 ( 0.878 2.829 10.491) 10.901 17.217 ( 2.498 0.806 -12.989) 13.252 19.623 ( -0.000 -3.068 20.012) 20.246 20.052 ( 0.801 -2.883 -21.136) 21.346 21.324 ( 1.392 -6.438 1.930) 6.864 21.408 ( 2.496 -7.770 -6.031) 10.148 21.728 ( -8.574 11.768 6.626) 15.997 21.855 ( -7.863 11.277 -5.387) 14.765 22.481 ( 2.003 -0.518 6.277) 6.609 22.567 ( 1.577 -2.464 -1.129) 3.136 22.948 ( 2.660 -8.427 1.860) 9.030 23.007 ( 2.525 -9.788 -3.173) 10.594 23.205 ( -3.196 3.528 1.820) 5.096 23.242 ( -3.042 1.652 -1.373) 3.724 25.504 ( 3.826 -2.434 7.150) 8.467 25.516 ( 1.851 0.726 1.690) 2.610 25.575 ( 1.449 1.733 2.971) 3.732 25.768 ( 5.430 -4.730 -10.249) 12.526 26.314 ( -5.906 10.011 4.157) 12.344 26.395 ( -5.403 9.034 -3.475) 11.085 27.419 ( 3.870 0.052 4.089) 5.630 27.515 ( 3.945 -1.971 -5.014) 6.678 28.001 ( -1.739 3.802 0.261) 4.189 28.005 ( -1.555 3.368 -0.140) 3.712 29.004 ( 5.440 3.138 5.513) 8.357 29.134 ( 7.564 2.266 -6.809) 10.427 29.552 ( -5.395 -6.560 3.443) 9.164 29.609 ( -4.232 -6.377 -2.138) 7.946 ======================= Grid point 241 (39/42) ======================= q-point: ( 0.20 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.861 ( 6.320 10.946 6.628) 14.272 2.936 ( 5.234 9.065 5.248) 11.709 2.998 ( 3.868 6.700 -1.572) 7.895 3.089 ( 2.944 5.100 -4.586) 7.464 3.446 ( -0.432 -0.748 1.861) 2.051 3.456 ( -0.099 -0.172 0.885) 0.907 4.327 ( 4.022 6.966 3.071) 8.610 4.335 ( 4.966 8.602 7.961) 12.729 4.541 ( 2.494 4.320 -6.424) 8.133 4.632 ( 5.914 10.243 -9.776) 15.345 5.221 ( -1.418 -2.457 3.320) 4.367 5.280 ( 3.285 5.689 -1.167) 6.672 5.684 ( 10.075 17.451 3.818) 20.509 5.732 ( 9.231 15.989 -0.077) 18.463 6.094 ( 6.312 10.932 2.484) 12.865 6.198 ( 5.619 9.732 -7.459) 13.488 6.599 ( 4.430 7.672 3.759) 9.624 6.627 ( 3.751 6.497 -0.491) 7.518 7.085 ( 0.288 0.499 8.467) 8.487 7.284 ( -1.096 -1.899 -8.366) 8.649 7.821 ( 4.027 6.975 1.620) 8.215 7.867 ( 6.272 10.863 -2.587) 12.807 8.189 ( 8.267 14.318 9.713) 19.175 8.391 ( 4.670 8.089 -7.023) 11.686 9.297 ( -0.882 -1.528 1.543) 2.344 9.406 ( 5.051 8.749 -12.307) 15.922 9.534 ( 5.118 8.865 8.115) 13.062 9.680 ( 3.641 6.306 -6.193) 9.559 10.136 ( 1.128 1.954 4.960) 5.449 10.280 ( 2.842 4.922 -8.890) 10.552 11.211 ( -2.102 -3.641 2.405) 4.844 11.250 ( -3.067 -5.312 -0.576) 6.161 11.535 ( -0.815 -1.411 8.575) 8.728 11.726 ( -1.698 -2.942 -9.747) 10.322 12.865 ( -0.654 -1.132 1.150) 1.741 12.868 ( -0.705 -1.222 1.693) 2.204 13.137 ( 0.619 1.072 1.462) 1.916 13.183 ( 0.269 0.465 -2.575) 2.630 13.694 ( -0.695 -1.204 8.269) 8.385 13.832 ( 3.703 6.413 -4.984) 8.926 14.191 ( -4.005 -6.937 3.124) 8.597 14.268 ( -7.627 -13.211 -4.113) 15.799 14.552 ( 5.009 8.677 18.627) 21.151 14.838 ( 2.869 4.969 -7.849) 9.723 15.448 ( 0.520 0.900 1.316) 1.677 15.568 ( 0.902 1.562 -10.995) 11.142 16.092 ( 1.947 3.373 12.207) 12.813 16.308 ( 1.434 2.484 -5.829) 6.497 16.544 ( -0.152 -0.263 1.807) 1.832 16.611 ( -5.511 -9.546 -0.452) 11.032 17.005 ( -4.894 -8.476 1.402) 9.887 17.104 ( 0.956 1.657 -9.571) 9.760 19.681 ( -3.291 -5.701 18.986) 20.095 20.069 ( -2.054 -3.557 -18.178) 18.636 21.379 ( -4.355 -7.542 -0.965) 8.762 21.422 ( -3.677 -6.368 -5.079) 8.937 21.939 ( 2.389 4.138 6.595) 8.144 22.009 ( 1.856 3.215 -0.431) 3.738 22.422 ( -0.562 -0.973 2.459) 2.703 22.503 ( -0.620 -1.074 -5.195) 5.341 23.011 ( -5.026 -8.706 1.561) 10.173 23.017 ( -5.214 -9.031 0.686) 10.451 23.286 ( -1.083 -1.876 3.433) 4.059 23.347 ( -1.694 -2.934 -2.188) 4.033 25.391 ( 1.749 3.030 6.004) 6.949 25.420 ( 2.233 3.868 0.582) 4.504 25.487 ( 3.017 5.225 2.147) 6.404 25.614 ( 1.971 3.414 -7.550) 8.517 26.408 ( 3.012 5.217 3.852) 7.150 26.477 ( 2.567 4.445 -2.720) 5.809 27.230 ( 4.831 8.368 5.065) 10.910 27.359 ( 2.872 4.975 -7.314) 9.300 28.014 ( 1.384 2.396 0.268) 2.780 28.018 ( 1.539 2.665 -0.077) 3.078 28.764 ( 6.259 10.841 3.570) 13.018 28.863 ( 5.919 10.252 -6.223) 13.374 29.795 ( -7.328 -12.693 3.959) 15.182 29.848 ( -7.601 -13.166 -1.398) 15.267 ======================= Grid point 242 (40/42) ======================= q-point: ( 0.30 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.019 ( 3.327 5.682 2.227) 6.951 3.057 ( 2.531 3.591 -1.035) 4.514 3.108 ( 2.594 3.960 2.409) 5.312 3.156 ( 1.110 1.740 -1.883) 2.793 3.430 ( -0.141 -1.238 1.685) 2.096 3.441 ( -0.129 -2.001 0.646) 2.106 4.475 ( 2.247 10.415 4.294) 11.488 4.492 ( 4.375 9.069 2.091) 10.284 4.624 ( -0.273 8.539 0.258) 8.547 4.768 ( -3.432 10.074 -8.620) 13.696 5.173 ( 3.089 -7.775 6.085) 10.345 5.320 ( 2.459 -6.097 -7.502) 9.975 5.900 ( 0.729 11.530 6.057) 13.045 5.997 ( 5.208 9.741 -1.510) 11.148 6.272 ( -2.955 17.720 -0.148) 17.966 6.354 ( -0.140 9.812 -7.357) 12.265 6.730 ( 8.015 4.287 5.333) 10.539 6.804 ( 12.513 0.097 -2.996) 12.867 7.095 ( -1.181 0.493 7.319) 7.430 7.245 ( -1.482 -2.336 -5.280) 5.961 7.929 ( 1.333 8.270 2.574) 8.763 7.995 ( -1.322 8.531 -3.796) 9.431 8.473 ( 10.365 3.022 7.405) 13.092 8.552 ( 8.806 -1.087 0.325) 8.879 9.296 ( 4.194 -2.633 8.438) 9.784 9.547 ( 1.038 11.079 -10.065) 15.004 9.684 ( 5.458 0.578 0.611) 5.522 9.759 ( 1.452 1.477 -5.623) 5.992 10.193 ( 1.860 5.929 4.496) 7.670 10.353 ( -0.193 5.039 -10.548) 11.691 11.154 ( -2.766 -0.679 2.482) 3.778 11.186 ( -0.003 -2.129 -0.482) 2.183 11.491 ( -4.117 1.835 7.061) 8.377 11.645 ( -6.444 2.059 -7.631) 10.198 12.799 ( -5.801 3.504 0.627) 6.806 12.841 ( -5.060 1.401 -3.229) 6.164 13.197 ( 10.792 -8.216 1.632) 13.661 13.240 ( 9.988 -9.012 -2.217) 13.635 13.630 ( -1.337 -3.145 12.085) 12.559 13.837 ( -3.569 -7.673 -7.119) 11.058 14.039 ( -2.817 -9.966 3.439) 10.913 14.083 ( -1.902 -5.623 -1.209) 6.058 14.771 ( 4.400 15.351 9.881) 18.779 14.926 ( -0.446 8.269 -4.712) 9.528 15.456 ( -2.466 5.087 5.232) 7.703 15.640 ( 3.930 3.291 -11.629) 12.709 16.122 ( -1.649 2.046 10.360) 10.688 16.284 ( -6.681 -4.743 -2.329) 8.518 16.411 ( -1.510 -4.991 -0.262) 5.222 16.451 ( -1.232 -11.544 -1.853) 11.756 17.001 ( 1.266 5.968 5.122) 7.966 17.176 ( 3.402 2.006 -11.036) 11.721 19.595 ( -1.275 -4.081 19.612) 20.073 20.014 ( -0.483 -3.454 -20.412) 20.708 21.273 ( -1.354 -4.647 -0.791) 4.905 21.327 ( -0.752 -5.715 -6.035) 8.345 21.980 ( -6.188 11.384 6.319) 14.416 22.061 ( -2.386 8.425 -1.292) 8.851 22.425 ( 2.425 -1.470 4.116) 4.998 22.498 ( 2.139 -3.963 -2.056) 4.951 22.856 ( -1.925 -8.566 0.922) 8.828 22.881 ( -0.651 -10.214 -1.063) 10.289 23.260 ( -1.154 0.646 2.620) 2.935 23.296 ( -2.292 -0.656 -0.841) 2.528 25.438 ( 1.899 0.171 6.137) 6.426 25.486 ( 2.548 1.089 0.485) 2.813 25.572 ( 2.024 3.417 0.508) 4.004 25.665 ( 2.647 -1.116 -7.240) 7.789 26.488 ( -1.710 8.985 3.542) 9.808 26.546 ( -1.439 7.530 -1.910) 7.900 27.355 ( 4.050 2.109 3.136) 5.539 27.432 ( 3.335 -0.413 -4.251) 5.419 28.058 ( -0.015 3.975 0.382) 3.993 28.063 ( -0.129 3.942 -0.092) 3.945 28.948 ( 5.728 6.167 3.355) 9.061 29.037 ( 6.513 4.297 -5.150) 9.349 29.572 ( -6.204 -9.628 2.931) 11.822 29.617 ( -6.008 -9.911 -1.573) 11.696 ======================= Grid point 243 (41/42) ======================= q-point: ( 0.40 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.076 ( -1.218 2.109 0.938) 2.610 3.096 ( -0.786 1.362 -0.970) 1.848 3.151 ( -0.378 0.655 0.963) 1.225 3.166 ( -0.009 0.016 -0.491) 0.492 3.423 ( 0.819 -1.418 1.262) 2.068 3.427 ( 0.980 -1.697 0.979) 2.190 4.548 ( -4.691 8.125 6.799) 11.586 4.606 ( -3.430 5.941 0.582) 6.884 4.700 ( -2.100 3.637 -2.575) 4.926 4.718 ( -8.075 13.987 -3.838) 16.600 5.175 ( 4.320 -7.482 3.996) 9.519 5.297 ( 5.536 -9.589 -7.776) 13.531 5.958 ( -3.904 6.761 7.449) 10.790 6.079 ( -2.777 4.810 -0.904) 5.627 6.337 ( -8.804 15.249 -5.323) 18.396 6.382 ( -6.003 10.398 -6.509) 13.657 6.861 ( -0.679 1.175 8.624) 8.730 6.961 ( 2.439 -4.224 -3.337) 5.910 7.048 ( 0.151 -0.262 6.390) 6.397 7.205 ( 0.997 -1.727 -6.658) 6.951 8.000 ( -3.804 6.589 0.344) 7.616 8.017 ( -3.073 5.323 -1.562) 6.342 8.551 ( 4.692 -8.127 7.403) 11.953 8.622 ( 5.588 -9.678 0.459) 11.185 9.340 ( 3.481 -6.029 13.149) 14.878 9.617 ( -3.901 6.757 -3.076) 8.386 9.733 ( -0.210 0.363 0.166) 0.451 9.768 ( 1.845 -3.196 -12.824) 13.344 10.265 ( -3.209 5.558 1.200) 6.530 10.364 ( -2.393 4.145 -7.506) 8.903 11.127 ( -1.587 2.748 2.526) 4.056 11.178 ( -0.233 0.403 -2.378) 2.423 11.460 ( -2.821 4.887 6.545) 8.642 11.594 ( -4.478 7.756 -6.522) 11.079 12.765 ( -2.529 4.380 -1.171) 5.191 12.787 ( -2.353 4.075 -3.109) 5.640 13.270 ( 8.885 -15.389 0.266) 17.772 13.285 ( 7.460 -12.921 -0.399) 14.926 13.640 ( 1.440 -2.494 7.197) 7.752 13.700 ( 4.005 -6.936 2.259) 8.322 13.954 ( 5.177 -8.966 4.655) 11.351 14.057 ( -0.146 0.252 -5.591) 5.599 14.897 ( -5.599 9.698 3.059) 11.608 14.963 ( -4.087 7.080 -2.673) 8.601 15.464 ( -5.347 9.261 9.859) 14.545 15.704 ( -1.989 3.445 -12.078) 12.716 16.110 ( -0.731 1.266 6.494) 6.657 16.156 ( 2.639 -4.571 1.810) 5.580 16.369 ( 4.027 -6.975 -0.088) 8.054 16.410 ( 1.626 -2.816 -3.153) 4.529 17.050 ( -2.893 5.010 5.015) 7.656 17.218 ( 0.522 -0.905 -10.209) 10.262 19.565 ( 1.489 -2.579 19.850) 20.072 19.992 ( 1.609 -2.786 -21.099) 21.343 21.241 ( 1.358 -2.352 -1.027) 2.904 21.292 ( 2.454 -4.251 -6.020) 7.767 21.979 ( -7.866 13.624 6.528) 17.032 22.082 ( -6.724 11.646 -3.258) 13.837 22.457 ( 1.413 -2.448 4.460) 5.280 22.483 ( 3.601 -6.236 2.317) 7.565 22.810 ( 3.018 -5.227 -1.369) 6.189 22.811 ( 5.643 -9.775 -1.290) 11.360 23.261 ( -1.117 1.935 1.002) 2.449 23.265 ( -0.543 0.941 0.856) 1.383 25.455 ( 0.848 -1.469 6.282) 6.507 25.514 ( 0.838 -1.451 0.306) 1.703 25.607 ( -0.814 1.409 -0.224) 1.643 25.680 ( 1.924 -3.332 -6.891) 7.892 26.518 ( -5.538 9.592 3.325) 11.565 26.570 ( -4.474 7.749 -1.597) 9.089 27.399 ( 0.959 -1.661 2.431) 3.097 27.459 ( 1.874 -3.246 -3.221) 4.942 28.080 ( -2.198 3.806 0.247) 4.402 28.082 ( -2.223 3.851 0.079) 4.448 29.037 ( -0.381 0.659 3.501) 3.582 29.128 ( 1.442 -2.498 -5.100) 5.859 29.454 ( 1.821 -3.153 3.074) 4.765 29.506 ( 2.270 -3.931 -1.984) 4.954 ======================= Grid point 253 (42/42) ======================= q-point: ( 0.30 0.30 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 6.24e-05 6.24e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.100 ( 1.519 2.631 0.391) 3.063 3.111 ( 1.078 1.867 -0.628) 2.245 3.152 ( 0.484 0.838 0.765) 1.234 3.166 ( -0.299 -0.517 -0.647) 0.880 3.408 ( -0.434 -0.752 1.265) 1.534 3.409 ( -0.569 -0.986 1.118) 1.596 4.641 ( 3.781 6.549 4.682) 8.894 4.655 ( 3.621 6.271 -1.037) 7.315 4.732 ( 0.917 1.588 6.769) 7.013 4.950 ( 3.954 6.849 -8.029) 11.270 5.044 ( -1.653 -2.862 4.649) 5.704 5.172 ( -4.952 -8.576 -8.829) 13.268 6.021 ( 1.485 2.572 4.594) 5.470 6.129 ( 1.990 3.446 -4.409) 5.939 6.516 ( 2.917 5.052 -2.995) 6.558 6.519 ( 2.792 4.836 -3.344) 6.509 6.868 ( 5.566 9.641 2.730) 11.463 6.882 ( 4.467 7.736 0.141) 8.934 7.071 ( -2.513 -4.352 6.689) 8.366 7.185 ( -2.164 -3.749 -3.786) 5.751 8.037 ( 1.945 3.370 1.733) 4.259 8.071 ( 0.115 0.199 -1.633) 1.649 8.489 ( -0.377 -0.652 3.416) 3.498 8.510 ( -1.119 -1.938 1.379) 2.628 9.263 ( -0.557 -0.965 17.217) 17.253 9.690 ( 2.248 3.893 -17.622) 18.186 9.703 ( 1.051 1.820 3.714) 4.267 9.757 ( -1.024 -1.773 -7.799) 8.063 10.323 ( 3.642 6.308 2.318) 7.644 10.406 ( -0.067 -0.116 -5.497) 5.499 11.176 ( 0.515 0.892 -0.081) 1.033 11.178 ( 0.746 1.292 -0.124) 1.497 11.512 ( 0.254 0.440 9.005) 9.019 11.686 ( 0.999 1.730 -7.863) 8.113 12.849 ( 0.276 0.479 -2.427) 2.489 12.853 ( -0.122 -0.211 -2.965) 2.975 13.079 ( -1.640 -2.841 -0.238) 3.289 13.101 ( -2.212 -3.832 -2.157) 4.922 13.595 ( -0.010 -0.017 7.348) 7.348 13.654 ( -4.192 -7.262 1.512) 8.520 13.863 ( -3.500 -6.063 10.638) 12.735 14.061 ( 0.042 0.073 -8.322) 8.322 14.987 ( 3.589 6.217 2.742) 7.684 15.027 ( 1.202 2.081 -1.246) 2.707 15.589 ( 4.028 6.976 6.437) 10.311 15.749 ( 3.548 6.145 -8.793) 11.299 16.089 ( -2.525 -4.373 2.135) 5.482 16.124 ( -5.236 -9.069 -1.361) 10.560 16.313 ( -0.468 -0.810 4.490) 4.587 16.357 ( -1.332 -2.307 0.858) 2.799 17.119 ( 2.828 4.898 -0.133) 5.658 17.194 ( -0.269 -0.465 -6.870) 6.891 19.538 ( -0.959 -1.662 19.717) 19.810 19.963 ( -0.872 -1.511 -20.950) 21.023 21.223 ( -0.415 -0.720 -2.827) 2.947 21.248 ( -1.453 -2.516 -5.265) 6.014 22.195 ( 3.945 6.833 2.886) 8.402 22.196 ( 4.882 8.455 3.468) 10.361 22.393 ( -1.145 -1.982 1.109) 2.544 22.394 ( -3.822 -6.621 1.315) 7.757 22.698 ( -3.240 -5.612 2.789) 7.055 22.762 ( -1.668 -2.889 -3.152) 4.590 23.271 ( 0.321 0.557 1.768) 1.881 23.283 ( -0.364 -0.630 0.536) 0.903 25.450 ( 0.582 1.008 3.166) 3.373 25.484 ( -0.534 -0.925 0.123) 1.075 25.623 ( 1.021 1.769 -1.053) 2.298 25.650 ( -0.319 -0.553 -3.751) 3.805 26.622 ( 2.508 4.343 2.300) 5.517 26.648 ( 1.458 2.526 -0.090) 2.918 27.379 ( 0.301 0.522 1.594) 1.704 27.421 ( -0.263 -0.455 -2.500) 2.555 28.121 ( 1.178 2.040 0.350) 2.381 28.123 ( 1.056 1.829 0.198) 2.121 29.045 ( 2.101 3.639 1.201) 4.370 29.087 ( 0.491 0.850 -2.829) 2.994 29.427 ( -2.622 -4.541 2.397) 5.766 29.469 ( -2.707 -4.689 -1.606) 5.648 =================== 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 3/39000 10.0 9028.870 9028.870 2805.744 0.000 0.000 0.000 3/39000 20.0 2485.148 2485.148 1997.782 0.000 0.000 0.000 3/39000 30.0 628.324 628.324 570.264 0.000 0.000 0.000 3/39000 40.0 265.402 265.402 248.660 0.000 0.000 0.000 3/39000 50.0 148.273 148.273 140.130 0.000 0.000 0.000 3/39000 60.0 97.427 97.427 92.363 0.000 0.000 0.000 3/39000 70.0 70.787 70.787 67.211 0.000 0.000 0.000 3/39000 80.0 54.932 54.932 52.217 0.000 0.000 0.000 3/39000 90.0 44.601 44.601 42.450 0.000 0.000 0.000 3/39000 100.0 37.408 37.408 35.658 0.000 0.000 0.000 3/39000 110.0 32.144 32.144 30.693 0.000 0.000 0.000 3/39000 120.0 28.139 28.139 26.921 0.000 0.000 0.000 3/39000 130.0 24.999 24.999 23.965 0.000 0.000 0.000 3/39000 140.0 22.477 22.477 21.589 0.000 0.000 0.000 3/39000 150.0 20.409 20.409 19.642 0.000 0.000 0.000 3/39000 160.0 18.685 18.685 18.017 0.000 0.000 0.000 3/39000 170.0 17.228 17.228 16.641 0.000 0.000 0.000 3/39000 180.0 15.982 15.982 15.462 0.000 0.000 0.000 3/39000 190.0 14.905 14.905 14.441 0.000 0.000 0.000 3/39000 200.0 13.965 13.965 13.548 0.000 0.000 0.000 3/39000 210.0 13.138 13.138 12.761 0.000 0.000 0.000 3/39000 220.0 12.406 12.406 12.062 0.000 0.000 0.000 3/39000 230.0 11.752 11.752 11.438 0.000 0.000 0.000 3/39000 240.0 11.167 11.167 10.876 0.000 0.000 0.000 3/39000 250.0 10.638 10.638 10.369 0.000 0.000 0.000 3/39000 260.0 10.160 10.160 9.908 0.000 0.000 0.000 3/39000 270.0 9.724 9.724 9.488 0.000 0.000 0.000 3/39000 280.0 9.326 9.326 9.103 0.000 0.000 0.000 3/39000 290.0 8.960 8.960 8.749 0.000 0.000 0.000 3/39000 300.0 8.624 8.624 8.422 0.000 0.000 0.000 3/39000 310.0 8.313 8.313 8.120 0.000 0.000 0.000 3/39000 320.0 8.025 8.025 7.840 0.000 0.000 0.000 3/39000 330.0 7.757 7.757 7.579 0.000 0.000 0.000 3/39000 340.0 7.507 7.507 7.335 0.000 0.000 0.000 3/39000 350.0 7.274 7.274 7.108 0.000 0.000 0.000 3/39000 360.0 7.056 7.056 6.894 0.000 0.000 0.000 3/39000 370.0 6.850 6.850 6.694 0.000 0.000 0.000 3/39000 380.0 6.658 6.658 6.505 0.000 0.000 0.000 3/39000 390.0 6.476 6.476 6.327 0.000 0.000 0.000 3/39000 400.0 6.304 6.304 6.158 0.000 0.000 0.000 3/39000 410.0 6.142 6.142 5.999 0.000 0.000 0.000 3/39000 420.0 5.988 5.988 5.848 0.000 0.000 0.000 3/39000 430.0 5.842 5.842 5.705 0.000 0.000 0.000 3/39000 440.0 5.703 5.703 5.569 0.000 0.000 0.000 3/39000 450.0 5.571 5.571 5.439 0.000 0.000 0.000 3/39000 460.0 5.446 5.446 5.315 0.000 0.000 0.000 3/39000 470.0 5.326 5.326 5.197 0.000 0.000 0.000 3/39000 480.0 5.211 5.211 5.085 0.000 0.000 0.000 3/39000 490.0 5.101 5.101 4.977 0.000 0.000 0.000 3/39000 500.0 4.996 4.996 4.874 0.000 0.000 0.000 3/39000 510.0 4.896 4.896 4.775 0.000 0.000 0.000 3/39000 520.0 4.799 4.799 4.680 0.000 0.000 0.000 3/39000 530.0 4.707 4.707 4.589 0.000 0.000 0.000 3/39000 540.0 4.618 4.618 4.502 0.000 0.000 0.000 3/39000 550.0 4.532 4.532 4.417 0.000 0.000 0.000 3/39000 560.0 4.450 4.450 4.336 0.000 0.000 0.000 3/39000 570.0 4.370 4.370 4.258 0.000 0.000 0.000 3/39000 580.0 4.294 4.294 4.183 0.000 0.000 0.000 3/39000 590.0 4.220 4.220 4.111 0.000 0.000 0.000 3/39000 600.0 4.149 4.149 4.041 0.000 0.000 0.000 3/39000 610.0 4.080 4.080 3.973 0.000 0.000 0.000 3/39000 620.0 4.013 4.013 3.908 0.000 0.000 0.000 3/39000 630.0 3.949 3.949 3.844 0.000 0.000 0.000 3/39000 640.0 3.887 3.887 3.783 0.000 0.000 0.000 3/39000 650.0 3.826 3.826 3.724 0.000 0.000 0.000 3/39000 660.0 3.768 3.768 3.667 0.000 0.000 0.000 3/39000 670.0 3.711 3.711 3.611 0.000 0.000 0.000 3/39000 680.0 3.656 3.656 3.557 0.000 0.000 0.000 3/39000 690.0 3.603 3.603 3.505 0.000 0.000 0.000 3/39000 700.0 3.551 3.551 3.454 0.000 0.000 0.000 3/39000 710.0 3.501 3.501 3.405 0.000 0.000 0.000 3/39000 720.0 3.452 3.452 3.357 0.000 0.000 0.000 3/39000 730.0 3.404 3.404 3.310 0.000 0.000 0.000 3/39000 740.0 3.358 3.358 3.265 0.000 0.000 0.000 3/39000 750.0 3.313 3.313 3.221 0.000 0.000 0.000 3/39000 760.0 3.270 3.270 3.178 0.000 0.000 0.000 3/39000 770.0 3.227 3.227 3.136 0.000 0.000 0.000 3/39000 780.0 3.185 3.185 3.096 0.000 0.000 0.000 3/39000 790.0 3.145 3.145 3.056 0.000 0.000 0.000 3/39000 800.0 3.106 3.106 3.018 0.000 0.000 0.000 3/39000 810.0 3.067 3.067 2.980 0.000 0.000 0.000 3/39000 820.0 3.030 3.030 2.943 0.000 0.000 0.000 3/39000 830.0 2.993 2.993 2.908 0.000 0.000 0.000 3/39000 840.0 2.958 2.958 2.873 0.000 0.000 0.000 3/39000 850.0 2.923 2.923 2.839 0.000 0.000 0.000 3/39000 860.0 2.889 2.889 2.806 0.000 0.000 0.000 3/39000 870.0 2.855 2.855 2.773 0.000 0.000 0.000 3/39000 880.0 2.823 2.823 2.741 0.000 0.000 0.000 3/39000 890.0 2.791 2.791 2.710 0.000 0.000 0.000 3/39000 900.0 2.760 2.760 2.680 0.000 0.000 0.000 3/39000 910.0 2.730 2.730 2.650 0.000 0.000 0.000 3/39000 920.0 2.700 2.700 2.621 0.000 0.000 0.000 3/39000 930.0 2.671 2.671 2.593 0.000 0.000 0.000 3/39000 940.0 2.643 2.643 2.565 0.000 0.000 0.000 3/39000 950.0 2.615 2.615 2.538 0.000 0.000 0.000 3/39000 960.0 2.588 2.588 2.512 0.000 0.000 0.000 3/39000 970.0 2.561 2.561 2.486 0.000 0.000 0.000 3/39000 980.0 2.535 2.535 2.460 0.000 0.000 0.000 3/39000 990.0 2.510 2.510 2.435 0.000 0.000 0.000 3/39000 1000.0 2.484 2.484 2.411 0.000 0.000 0.000 3/39000 Thermal conductivity related properties were written into "kappa-m10105.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:56:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|