----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:28:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/nmc (137) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.666642850000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.666642850000001 0.000000000000000 c 0.000000000000000 0.000000000000000 4.636094930000000 Atomic positions (fractional): *1 Li 0.18789807963272 0.64353966358317 0.29029564947588 6.941 2 Li 0.81210192036728 0.35646033641683 0.29029564947588 6.941 3 Li 0.14353966358317 0.31210192036728 0.79029564947588 6.941 4 Li 0.85646033641683 0.68789807963272 0.79029564947588 6.941 5 Li 0.64353966358317 0.18789807963272 0.70970435052412 6.941 6 Li 0.31210192036728 0.14353966358317 0.20970435052412 6.941 7 Li 0.68789807963272 0.85646033641683 0.20970435052412 6.941 8 Li 0.35646033641683 0.81210192036728 0.70970435052412 6.941 9 Li 0.35646033641683 0.18789807963272 0.70970435052412 6.941 10 Li 0.64353966358317 0.81210192036728 0.70970435052412 6.941 11 Li 0.85646033641683 0.31210192036728 0.79029564947588 6.941 12 Li 0.18789807963272 0.35646033641683 0.29029564947588 6.941 13 Li 0.81210192036728 0.64353966358317 0.29029564947588 6.941 14 Li 0.14353966358317 0.68789807963272 0.79029564947588 6.941 *15 Li 0.50000000000000 0.00000000000000 0.16813323449508 6.941 16 Li 0.50000000000000 0.00000000000000 0.66813323449508 6.941 17 Li 0.00000000000000 0.50000000000000 0.33186676550492 6.941 18 Li 0.00000000000000 0.50000000000000 0.83186676550492 6.941 19 Li 0.68789807963272 0.14353966358317 0.20970435052412 6.941 20 Li 0.31210192036728 0.85646033641683 0.20970435052412 6.941 *21 O 0.17367418168987 0.17367418168987 0.50000000000000 15.999 22 O 0.67367418168987 0.32632581831014 0.00000000000000 15.999 23 O 0.17367418168987 0.82632581831013 0.50000000000000 15.999 24 O 0.67367418168987 0.67367418168987 0.00000000000000 15.999 25 O 0.32632581831014 0.32632581831014 0.00000000000000 15.999 26 O 0.82632581831013 0.17367418168987 0.50000000000000 15.999 *27 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 28 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *29 O 0.00000000000000 0.65722978155193 0.07103004759645 15.999 30 O 0.00000000000000 0.34277021844807 0.07103004759645 15.999 31 O 0.15722978155193 0.50000000000000 0.57103004759645 15.999 32 O 0.84277021844807 0.50000000000000 0.57103004759645 15.999 33 O 0.65722978155193 0.00000000000000 0.92896995240355 15.999 34 O 0.50000000000000 0.15722978155193 0.42896995240355 15.999 35 O 0.50000000000000 0.84277021844807 0.42896995240355 15.999 36 O 0.34277021844807 0.00000000000000 0.92896995240355 15.999 37 O 0.32632581831014 0.67367418168987 0.00000000000000 15.999 38 O 0.82632581831013 0.82632581831013 0.50000000000000 15.999 *39 Zn 0.50000000000000 0.66173208515733 0.23084097225597 65.380 40 Zn 0.50000000000000 0.33826791484267 0.23084097225597 65.380 41 Zn 0.16173208515733 0.00000000000000 0.73084097225597 65.380 42 Zn 0.83826791484267 0.00000000000000 0.73084097225597 65.380 43 Zn 0.66173208515733 0.50000000000000 0.76915902774403 65.380 44 Zn 0.00000000000000 0.16173208515733 0.26915902774403 65.380 45 Zn 0.00000000000000 0.83826791484267 0.26915902774403 65.380 46 Zn 0.33826791484267 0.50000000000000 0.76915902774403 65.380 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.666642850000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.666642850000001 0.000000000000000 c 0.000000000000000 0.000000000000000 4.636094930000000 Atomic positions (fractional): *1 Li 0.18789807963272 0.64353966358317 0.29029564947588 6.941 > 1 2 Li 0.81210192036728 0.35646033641683 0.29029564947588 6.941 > 2 3 Li 0.14353966358317 0.31210192036728 0.79029564947588 6.941 > 3 4 Li 0.85646033641683 0.68789807963272 0.79029564947588 6.941 > 4 5 Li 0.64353966358317 0.18789807963272 0.70970435052412 6.941 > 5 6 Li 0.31210192036728 0.14353966358317 0.20970435052412 6.941 > 6 7 Li 0.68789807963272 0.85646033641683 0.20970435052412 6.941 > 7 8 Li 0.35646033641683 0.81210192036728 0.70970435052412 6.941 > 8 9 Li 0.35646033641683 0.18789807963272 0.70970435052412 6.941 > 9 10 Li 0.64353966358317 0.81210192036728 0.70970435052412 6.941 > 10 11 Li 0.85646033641683 0.31210192036728 0.79029564947588 6.941 > 11 12 Li 0.18789807963272 0.35646033641683 0.29029564947588 6.941 > 12 13 Li 0.81210192036728 0.64353966358317 0.29029564947588 6.941 > 13 14 Li 0.14353966358317 0.68789807963272 0.79029564947588 6.941 > 14 *15 Li 0.50000000000000 0.00000000000000 0.16813323449508 6.941 > 15 16 Li 0.50000000000000 0.00000000000000 0.66813323449508 6.941 > 16 17 Li 0.00000000000000 0.50000000000000 0.33186676550492 6.941 > 17 18 Li 0.00000000000000 0.50000000000000 0.83186676550492 6.941 > 18 19 Li 0.68789807963272 0.14353966358317 0.20970435052412 6.941 > 19 20 Li 0.31210192036728 0.85646033641683 0.20970435052412 6.941 > 20 *21 O 0.17367418168987 0.17367418168987 0.50000000000000 15.999 > 21 22 O 0.67367418168987 0.32632581831014 0.00000000000000 15.999 > 22 23 O 0.17367418168987 0.82632581831013 0.50000000000000 15.999 > 23 24 O 0.67367418168987 0.67367418168987 0.00000000000000 15.999 > 24 25 O 0.32632581831014 0.32632581831014 0.00000000000000 15.999 > 25 26 O 0.82632581831013 0.17367418168987 0.50000000000000 15.999 > 26 *27 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 27 28 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 28 *29 O 0.00000000000000 0.65722978155193 0.07103004759645 15.999 > 29 30 O 0.00000000000000 0.34277021844807 0.07103004759645 15.999 > 30 31 O 0.15722978155193 0.50000000000000 0.57103004759645 15.999 > 31 32 O 0.84277021844807 0.50000000000000 0.57103004759645 15.999 > 32 33 O 0.65722978155193 0.00000000000000 0.92896995240355 15.999 > 33 34 O 0.50000000000000 0.15722978155193 0.42896995240355 15.999 > 34 35 O 0.50000000000000 0.84277021844807 0.42896995240355 15.999 > 35 36 O 0.34277021844807 0.00000000000000 0.92896995240355 15.999 > 36 37 O 0.32632581831014 0.67367418168987 0.00000000000000 15.999 > 37 38 O 0.82632581831013 0.82632581831013 0.50000000000000 15.999 > 38 *39 Zn 0.50000000000000 0.66173208515733 0.23084097225597 65.380 > 39 40 Zn 0.50000000000000 0.33826791484267 0.23084097225597 65.380 > 40 41 Zn 0.16173208515733 0.00000000000000 0.73084097225597 65.380 > 41 42 Zn 0.83826791484267 0.00000000000000 0.73084097225597 65.380 > 42 43 Zn 0.66173208515733 0.50000000000000 0.76915902774403 65.380 > 43 44 Zn 0.00000000000000 0.16173208515733 0.26915902774403 65.380 > 44 45 Zn 0.00000000000000 0.83826791484267 0.26915902774403 65.380 > 45 46 Zn 0.33826791484267 0.50000000000000 0.76915902774403 65.380 > 46 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.666642850000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.666642850000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.908284790000000 Atomic positions (fractional): *1 Li 0.18789807963272 0.64353966358317 0.09676521649196 6.941 > 1 2 Li 0.18789807963272 0.64353966358317 0.43009854982529 6.941 > 1 3 Li 0.18789807963272 0.64353966358317 0.76343188315863 6.941 > 1 4 Li 0.81210192036728 0.35646033641683 0.09676521649196 6.941 > 2 5 Li 0.81210192036728 0.35646033641683 0.43009854982529 6.941 > 2 6 Li 0.81210192036728 0.35646033641683 0.76343188315863 6.941 > 2 7 Li 0.14353966358317 0.31210192036728 0.26343188315863 6.941 > 3 8 Li 0.14353966358317 0.31210192036728 0.59676521649196 6.941 > 3 9 Li 0.14353966358317 0.31210192036728 0.93009854982529 6.941 > 3 10 Li 0.85646033641683 0.68789807963272 0.26343188315863 6.941 > 4 11 Li 0.85646033641683 0.68789807963272 0.59676521649196 6.941 > 4 12 Li 0.85646033641683 0.68789807963272 0.93009854982529 6.941 > 4 13 Li 0.64353966358317 0.18789807963272 0.23656811684137 6.941 > 5 14 Li 0.64353966358317 0.18789807963272 0.56990145017471 6.941 > 5 15 Li 0.64353966358317 0.18789807963272 0.90323478350804 6.941 > 5 16 Li 0.31210192036728 0.14353966358317 0.06990145017471 6.941 > 6 17 Li 0.31210192036728 0.14353966358317 0.40323478350804 6.941 > 6 18 Li 0.31210192036728 0.14353966358317 0.73656811684137 6.941 > 6 19 Li 0.68789807963272 0.85646033641683 0.06990145017471 6.941 > 7 20 Li 0.68789807963272 0.85646033641683 0.40323478350804 6.941 > 7 21 Li 0.68789807963272 0.85646033641683 0.73656811684137 6.941 > 7 22 Li 0.35646033641683 0.81210192036728 0.23656811684137 6.941 > 8 23 Li 0.35646033641683 0.81210192036728 0.56990145017471 6.941 > 8 24 Li 0.35646033641683 0.81210192036728 0.90323478350804 6.941 > 8 25 Li 0.35646033641683 0.18789807963272 0.23656811684137 6.941 > 9 26 Li 0.35646033641683 0.18789807963272 0.56990145017471 6.941 > 9 27 Li 0.35646033641683 0.18789807963272 0.90323478350804 6.941 > 9 28 Li 0.64353966358317 0.81210192036728 0.23656811684137 6.941 > 10 29 Li 0.64353966358317 0.81210192036728 0.56990145017471 6.941 > 10 30 Li 0.64353966358317 0.81210192036728 0.90323478350804 6.941 > 10 31 Li 0.85646033641683 0.31210192036728 0.26343188315863 6.941 > 11 32 Li 0.85646033641683 0.31210192036728 0.59676521649196 6.941 > 11 33 Li 0.85646033641683 0.31210192036728 0.93009854982529 6.941 > 11 34 Li 0.18789807963272 0.35646033641683 0.09676521649196 6.941 > 12 35 Li 0.18789807963272 0.35646033641683 0.43009854982529 6.941 > 12 36 Li 0.18789807963272 0.35646033641683 0.76343188315863 6.941 > 12 37 Li 0.81210192036728 0.64353966358317 0.09676521649196 6.941 > 13 38 Li 0.81210192036728 0.64353966358317 0.43009854982529 6.941 > 13 39 Li 0.81210192036728 0.64353966358317 0.76343188315863 6.941 > 13 40 Li 0.14353966358317 0.68789807963272 0.26343188315863 6.941 > 14 41 Li 0.14353966358317 0.68789807963272 0.59676521649196 6.941 > 14 42 Li 0.14353966358317 0.68789807963272 0.93009854982529 6.941 > 14 *43 Li 0.50000000000000 0.00000000000000 0.05604441149836 6.941 > 15 44 Li 0.50000000000000 0.00000000000000 0.38937774483169 6.941 > 15 45 Li 0.50000000000000 0.00000000000000 0.72271107816503 6.941 > 15 46 Li 0.50000000000000 0.00000000000000 0.22271107816503 6.941 > 16 47 Li 0.50000000000000 0.00000000000000 0.55604441149836 6.941 > 16 48 Li 0.50000000000000 0.00000000000000 0.88937774483169 6.941 > 16 49 Li 0.00000000000000 0.50000000000000 0.11062225516831 6.941 > 17 50 Li 0.00000000000000 0.50000000000000 0.44395558850164 6.941 > 17 51 Li 0.00000000000000 0.50000000000000 0.77728892183497 6.941 > 17 52 Li 0.00000000000000 0.50000000000000 0.27728892183497 6.941 > 18 53 Li 0.00000000000000 0.50000000000000 0.61062225516831 6.941 > 18 54 Li 0.00000000000000 0.50000000000000 0.94395558850164 6.941 > 18 55 Li 0.68789807963272 0.14353966358317 0.06990145017471 6.941 > 19 56 Li 0.68789807963272 0.14353966358317 0.40323478350804 6.941 > 19 57 Li 0.68789807963272 0.14353966358317 0.73656811684137 6.941 > 19 58 Li 0.31210192036728 0.85646033641683 0.06990145017471 6.941 > 20 59 Li 0.31210192036728 0.85646033641683 0.40323478350804 6.941 > 20 60 Li 0.31210192036728 0.85646033641683 0.73656811684137 6.941 > 20 *61 O 0.17367418168987 0.17367418168987 0.16666666666667 15.999 > 21 62 O 0.17367418168987 0.17367418168987 0.50000000000000 15.999 > 21 63 O 0.17367418168987 0.17367418168987 0.83333333333333 15.999 > 21 64 O 0.67367418168987 0.32632581831014 0.00000000000000 15.999 > 22 65 O 0.67367418168987 0.32632581831014 0.33333333333333 15.999 > 22 66 O 0.67367418168987 0.32632581831014 0.66666666666667 15.999 > 22 67 O 0.17367418168987 0.82632581831013 0.16666666666667 15.999 > 23 68 O 0.17367418168987 0.82632581831013 0.50000000000000 15.999 > 23 69 O 0.17367418168987 0.82632581831013 0.83333333333333 15.999 > 23 70 O 0.67367418168987 0.67367418168987 0.00000000000000 15.999 > 24 71 O 0.67367418168987 0.67367418168987 0.33333333333333 15.999 > 24 72 O 0.67367418168987 0.67367418168987 0.66666666666667 15.999 > 24 73 O 0.32632581831014 0.32632581831014 0.00000000000000 15.999 > 25 74 O 0.32632581831014 0.32632581831014 0.33333333333333 15.999 > 25 75 O 0.32632581831014 0.32632581831014 0.66666666666667 15.999 > 25 76 O 0.82632581831013 0.17367418168987 0.16666666666667 15.999 > 26 77 O 0.82632581831013 0.17367418168987 0.50000000000000 15.999 > 26 78 O 0.82632581831013 0.17367418168987 0.83333333333333 15.999 > 26 *79 O 0.50000000000000 0.50000000000000 0.16666666666667 15.999 > 27 80 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 27 81 O 0.50000000000000 0.50000000000000 0.83333333333333 15.999 > 27 82 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 28 83 O 0.00000000000000 0.00000000000000 0.33333333333333 15.999 > 28 84 O 0.00000000000000 0.00000000000000 0.66666666666667 15.999 > 28 *85 O 0.00000000000000 0.65722978155193 0.02367668253215 15.999 > 29 86 O 0.00000000000000 0.65722978155193 0.35701001586548 15.999 > 29 87 O 0.00000000000000 0.65722978155193 0.69034334919882 15.999 > 29 88 O 0.00000000000000 0.34277021844807 0.02367668253215 15.999 > 30 89 O 0.00000000000000 0.34277021844807 0.35701001586548 15.999 > 30 90 O 0.00000000000000 0.34277021844807 0.69034334919882 15.999 > 30 91 O 0.15722978155193 0.50000000000000 0.19034334919882 15.999 > 31 92 O 0.15722978155193 0.50000000000000 0.52367668253215 15.999 > 31 93 O 0.15722978155193 0.50000000000000 0.85701001586548 15.999 > 31 94 O 0.84277021844807 0.50000000000000 0.19034334919882 15.999 > 32 95 O 0.84277021844807 0.50000000000000 0.52367668253215 15.999 > 32 96 O 0.84277021844807 0.50000000000000 0.85701001586548 15.999 > 32 97 O 0.65722978155193 0.00000000000000 0.30965665080118 15.999 > 33 98 O 0.65722978155193 0.00000000000000 0.64298998413452 15.999 > 33 99 O 0.65722978155193 0.00000000000000 0.97632331746785 15.999 > 33 100 O 0.50000000000000 0.15722978155193 0.14298998413452 15.999 > 34 101 O 0.50000000000000 0.15722978155193 0.47632331746785 15.999 > 34 102 O 0.50000000000000 0.15722978155193 0.80965665080118 15.999 > 34 103 O 0.50000000000000 0.84277021844807 0.14298998413452 15.999 > 35 104 O 0.50000000000000 0.84277021844807 0.47632331746785 15.999 > 35 105 O 0.50000000000000 0.84277021844807 0.80965665080118 15.999 > 35 106 O 0.34277021844807 0.00000000000000 0.30965665080118 15.999 > 36 107 O 0.34277021844807 0.00000000000000 0.64298998413452 15.999 > 36 108 O 0.34277021844807 0.00000000000000 0.97632331746785 15.999 > 36 109 O 0.32632581831014 0.67367418168987 0.00000000000000 15.999 > 37 110 O 0.32632581831014 0.67367418168987 0.33333333333333 15.999 > 37 111 O 0.32632581831014 0.67367418168987 0.66666666666667 15.999 > 37 112 O 0.82632581831013 0.82632581831013 0.16666666666667 15.999 > 38 113 O 0.82632581831013 0.82632581831013 0.50000000000000 15.999 > 38 114 O 0.82632581831013 0.82632581831013 0.83333333333333 15.999 > 38 *115 Zn 0.50000000000000 0.66173208515733 0.07694699075199 65.380 > 39 116 Zn 0.50000000000000 0.66173208515733 0.41028032408532 65.380 > 39 117 Zn 0.50000000000000 0.66173208515733 0.74361365741866 65.380 > 39 118 Zn 0.50000000000000 0.33826791484267 0.07694699075199 65.380 > 40 119 Zn 0.50000000000000 0.33826791484267 0.41028032408532 65.380 > 40 120 Zn 0.50000000000000 0.33826791484267 0.74361365741866 65.380 > 40 121 Zn 0.16173208515733 0.00000000000000 0.24361365741866 65.380 > 41 122 Zn 0.16173208515733 0.00000000000000 0.57694699075199 65.380 > 41 123 Zn 0.16173208515733 0.00000000000000 0.91028032408532 65.380 > 41 124 Zn 0.83826791484267 0.00000000000000 0.24361365741866 65.380 > 42 125 Zn 0.83826791484267 0.00000000000000 0.57694699075199 65.380 > 42 126 Zn 0.83826791484267 0.00000000000000 0.91028032408532 65.380 > 42 127 Zn 0.66173208515733 0.50000000000000 0.25638634258134 65.380 > 43 128 Zn 0.66173208515733 0.50000000000000 0.58971967591468 65.380 > 43 129 Zn 0.66173208515733 0.50000000000000 0.92305300924801 65.380 > 43 130 Zn 0.00000000000000 0.16173208515733 0.08971967591468 65.380 > 44 131 Zn 0.00000000000000 0.16173208515733 0.42305300924801 65.380 > 44 132 Zn 0.00000000000000 0.16173208515733 0.75638634258134 65.380 > 44 133 Zn 0.00000000000000 0.83826791484267 0.08971967591468 65.380 > 45 134 Zn 0.00000000000000 0.83826791484267 0.42305300924801 65.380 > 45 135 Zn 0.00000000000000 0.83826791484267 0.75638634258134 65.380 > 45 136 Zn 0.33826791484267 0.50000000000000 0.25638634258134 65.380 > 46 137 Zn 0.33826791484267 0.50000000000000 0.58971967591468 65.380 > 46 138 Zn 0.33826791484267 0.50000000000000 0.92305300924801 65.380 > 46 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5701815 0.0000000 0.0000000 0.0000000 3.5701815 0.0000000 0.0000000 0.0000000 3.4915255 -------------------------- Born effective charges -------------------------- 1 Li 0.9882195 -0.0907764 -0.0391630 -0.0966431 0.9978121 0.0412413 -0.0763116 -0.0586465 0.9538657 2 Li 0.9882195 -0.0907764 0.0391630 -0.0966431 0.9978121 -0.0412413 0.0763116 0.0586465 0.9538657 3 Li 0.9978121 0.0966431 0.0412413 0.0907764 0.9882195 0.0391630 -0.0586465 0.0763116 0.9538657 4 Li 0.9978121 0.0966431 -0.0412413 0.0907764 0.9882195 -0.0391630 0.0586465 -0.0763116 0.9538657 5 Li 0.9978121 -0.0966431 -0.0412413 -0.0907764 0.9882195 0.0391630 0.0586465 0.0763116 0.9538657 6 Li 0.9882195 0.0907764 -0.0391630 0.0966431 0.9978121 -0.0412413 -0.0763116 0.0586465 0.9538657 7 Li 0.9882195 0.0907764 0.0391630 0.0966431 0.9978121 0.0412413 0.0763116 -0.0586465 0.9538657 8 Li 0.9978121 -0.0966431 0.0412413 -0.0907764 0.9882195 -0.0391630 -0.0586465 -0.0763116 0.9538657 9 Li 0.9978121 0.0966431 0.0412413 0.0907764 0.9882195 0.0391630 -0.0586465 0.0763116 0.9538657 10 Li 0.9978121 0.0966431 -0.0412413 0.0907764 0.9882195 -0.0391630 0.0586465 -0.0763116 0.9538657 11 Li 0.9978121 -0.0966431 -0.0412413 -0.0907764 0.9882195 0.0391630 0.0586465 0.0763116 0.9538657 12 Li 0.9882195 0.0907764 -0.0391630 0.0966431 0.9978121 -0.0412413 -0.0763116 0.0586465 0.9538657 13 Li 0.9882195 0.0907764 0.0391630 0.0966431 0.9978121 0.0412413 0.0763116 -0.0586465 0.9538657 14 Li 0.9978121 -0.0966431 0.0412413 -0.0907764 0.9882195 -0.0391630 -0.0586465 -0.0763116 0.9538657 15 Li 0.9836484 0.0000000 0.0000000 0.0000000 0.9768861 -0.0000000 0.0000000 -0.0000000 0.9078659 16 Li 0.9768861 0.0000000 0.0000000 0.0000000 0.9836484 -0.0000000 0.0000000 -0.0000000 0.9078659 17 Li 0.9836484 0.0000000 0.0000000 0.0000000 0.9768861 -0.0000000 0.0000000 -0.0000000 0.9078659 18 Li 0.9768861 0.0000000 0.0000000 0.0000000 0.9836484 -0.0000000 0.0000000 -0.0000000 0.9078659 19 Li 0.9882195 -0.0907764 0.0391630 -0.0966431 0.9978121 -0.0412413 0.0763116 0.0586465 0.9538657 20 Li 0.9882195 -0.0907764 -0.0391630 -0.0966431 0.9978121 0.0412413 -0.0763116 -0.0586465 0.9538657 21 O -1.9180243 -0.1324502 -0.2803065 -0.1324502 -1.9180243 0.2803065 -0.1812269 0.1812269 -1.8975333 22 O -1.9180243 0.1324502 0.2803065 0.1324502 -1.9180243 0.2803065 0.1812269 0.1812269 -1.8975333 23 O -1.9180243 0.1324502 -0.2803065 0.1324502 -1.9180243 -0.2803065 -0.1812269 -0.1812269 -1.8975333 24 O -1.9180243 -0.1324502 0.2803065 -0.1324502 -1.9180243 -0.2803065 0.1812269 -0.1812269 -1.8975333 25 O -1.9180243 -0.1324502 -0.2803065 -0.1324502 -1.9180243 0.2803065 -0.1812269 0.1812269 -1.8975333 26 O -1.9180243 0.1324502 0.2803065 0.1324502 -1.9180243 0.2803065 0.1812269 0.1812269 -1.8975333 27 O -1.8521085 0.0000000 0.0000000 0.0000000 -1.8521085 -0.0000000 0.0000000 -0.0000000 -2.2367018 28 O -1.8521085 0.0000000 0.0000000 0.0000000 -1.8521085 -0.0000000 0.0000000 -0.0000000 -2.2367018 29 O -1.7883874 0.0000000 0.0000000 0.0000000 -2.1531469 -0.2635723 0.0000000 -0.1593117 -1.7856071 30 O -1.7883874 0.0000000 0.0000000 0.0000000 -2.1531469 0.2635723 0.0000000 0.1593117 -1.7856071 31 O -2.1531469 0.0000000 -0.2635723 0.0000000 -1.7883874 -0.0000000 -0.1593117 -0.0000000 -1.7856071 32 O -2.1531469 0.0000000 0.2635723 0.0000000 -1.7883874 -0.0000000 0.1593117 -0.0000000 -1.7856071 33 O -2.1531469 0.0000000 0.2635723 0.0000000 -1.7883874 -0.0000000 0.1593117 -0.0000000 -1.7856071 34 O -1.7883874 0.0000000 0.0000000 0.0000000 -2.1531469 0.2635723 0.0000000 0.1593117 -1.7856071 35 O -1.7883874 0.0000000 0.0000000 0.0000000 -2.1531469 -0.2635723 0.0000000 -0.1593117 -1.7856071 36 O -2.1531469 0.0000000 -0.2635723 0.0000000 -1.7883874 -0.0000000 -0.1593117 -0.0000000 -1.7856071 37 O -1.9180243 0.1324502 -0.2803065 0.1324502 -1.9180243 -0.2803065 -0.1812269 -0.1812269 -1.8975333 38 O -1.9180243 -0.1324502 0.2803065 -0.1324502 -1.9180243 -0.2803065 0.1812269 -0.1812269 -1.8975333 39 Zn 1.8295648 0.0000000 0.0000000 0.0000000 1.9217421 -0.0354536 0.0000000 -0.2731707 1.8806514 40 Zn 1.8295648 0.0000000 0.0000000 0.0000000 1.9217421 0.0354536 0.0000000 0.2731707 1.8806514 41 Zn 1.9217421 0.0000000 -0.0354536 0.0000000 1.8295648 -0.0000000 -0.2731707 -0.0000000 1.8806514 42 Zn 1.9217421 0.0000000 0.0354536 0.0000000 1.8295648 -0.0000000 0.2731707 -0.0000000 1.8806514 43 Zn 1.9217421 0.0000000 0.0354536 0.0000000 1.8295648 -0.0000000 0.2731707 -0.0000000 1.8806514 44 Zn 1.8295648 0.0000000 0.0000000 0.0000000 1.9217421 0.0354536 0.0000000 0.2731707 1.8806514 45 Zn 1.8295648 0.0000000 0.0000000 0.0000000 1.9217421 -0.0354536 0.0000000 -0.2731707 1.8806514 46 Zn 1.9217421 0.0000000 -0.0354536 0.0000000 1.8295648 -0.0000000 -0.2731707 -0.0000000 1.8806514 ---------------------------------------------------------------------------- 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: 414/414 Permutation basis: 28911/28911 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1930 Number of blocks in projector: 1939 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 780 Use submatrix version of eigh solver. (1) Block: 500 / 780 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 780 / 780 (1) 274 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 523 Use submatrix version of eigh solver. (1) Block: 523 / 523 (2) Block: 250 / 523 (2) 240 eigenvectors found. (2) Block: 523 / 523 (2) 263 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 513 eigenvectors found. (1) Complementary block size: 9 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 4 --- Block_size: 350 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 277 Use standard eigh solver. Tree of FC basis block matrices: - (1930, 1901), data: False |-- (277, 271), data: True |-- (350, 347), data: True |-- (523, 513), data: False |-- (523, 513), data: False |-- (523, 10), data: (523, 20) @ (20, 10) |-- (273, 263), data: True |-- (250, 240), data: True |-- (780, 770), data: False |-- (780, 6), data: (780, 16) @ (16, 6) |-- (280, 274), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True ----- Solver_atoms: 1 -- 138 / 138 Time (Solver_compr_matrix_reshape): 0.012 Solver_block: 100 / 400 - Time: 4.050 Solver_block: 200 / 400 - Time: 4.158 Solver_block: 300 / 400 - Time: 3.997 Solver_block: 400 / 400 - Time: 4.255 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 16.569 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 414/414 Permutation basis: 28911/28911 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1930 Number of blocks in projector: 1939 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 780 Use submatrix version of eigh solver. (1) Block: 500 / 780 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 780 / 780 (1) 274 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 523 Use submatrix version of eigh solver. (1) Block: 523 / 523 (2) Block: 250 / 523 (2) 240 eigenvectors found. (2) Block: 523 / 523 (2) 263 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 513 eigenvectors found. (1) Complementary block size: 9 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 4 --- Block_size: 350 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 277 Use standard eigh solver. Tree of FC basis block matrices: - (1930, 1901), data: False |-- (277, 271), data: True |-- (350, 347), data: True |-- (523, 513), data: False |-- (523, 513), data: False |-- (523, 10), data: (523, 20) @ (20, 10) |-- (273, 263), data: True |-- (250, 240), data: True |-- (780, 770), data: False |-- (780, 6), data: (780, 16) @ (16, 6) |-- (280, 274), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), 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 19:28:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:29:00]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/nmc (137) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.666642850000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.666642850000001 0.000000000000000 c 0.000000000000000 0.000000000000000 4.636094930000000 Atomic positions (fractional): 1 Li 0.18789807963272 0.64353966358317 0.29029564947588 6.941 2 Li 0.81210192036728 0.35646033641683 0.29029564947588 6.941 3 Li 0.14353966358317 0.31210192036728 0.79029564947588 6.941 4 Li 0.85646033641683 0.68789807963272 0.79029564947588 6.941 5 Li 0.64353966358317 0.18789807963272 0.70970435052412 6.941 6 Li 0.31210192036728 0.14353966358317 0.20970435052412 6.941 7 Li 0.68789807963272 0.85646033641683 0.20970435052412 6.941 8 Li 0.35646033641683 0.81210192036728 0.70970435052412 6.941 9 Li 0.35646033641683 0.18789807963272 0.70970435052412 6.941 10 Li 0.64353966358317 0.81210192036728 0.70970435052412 6.941 11 Li 0.85646033641683 0.31210192036728 0.79029564947588 6.941 12 Li 0.18789807963272 0.35646033641683 0.29029564947588 6.941 13 Li 0.81210192036728 0.64353966358317 0.29029564947588 6.941 14 Li 0.14353966358317 0.68789807963272 0.79029564947588 6.941 15 Li 0.50000000000000 0.00000000000000 0.16813323449508 6.941 16 Li 0.50000000000000 0.00000000000000 0.66813323449508 6.941 17 Li 0.00000000000000 0.50000000000000 0.33186676550492 6.941 18 Li 0.00000000000000 0.50000000000000 0.83186676550492 6.941 19 Li 0.68789807963272 0.14353966358317 0.20970435052412 6.941 20 Li 0.31210192036728 0.85646033641683 0.20970435052412 6.941 21 O 0.17367418168987 0.17367418168987 0.50000000000000 15.999 22 O 0.67367418168987 0.32632581831014 0.00000000000000 15.999 23 O 0.17367418168987 0.82632581831013 0.50000000000000 15.999 24 O 0.67367418168987 0.67367418168987 0.00000000000000 15.999 25 O 0.32632581831014 0.32632581831014 0.00000000000000 15.999 26 O 0.82632581831013 0.17367418168987 0.50000000000000 15.999 27 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 28 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 29 O 0.00000000000000 0.65722978155193 0.07103004759645 15.999 30 O 0.00000000000000 0.34277021844807 0.07103004759645 15.999 31 O 0.15722978155193 0.50000000000000 0.57103004759645 15.999 32 O 0.84277021844807 0.50000000000000 0.57103004759645 15.999 33 O 0.65722978155193 0.00000000000000 0.92896995240355 15.999 34 O 0.50000000000000 0.15722978155193 0.42896995240355 15.999 35 O 0.50000000000000 0.84277021844807 0.42896995240355 15.999 36 O 0.34277021844807 0.00000000000000 0.92896995240355 15.999 37 O 0.32632581831014 0.67367418168987 0.00000000000000 15.999 38 O 0.82632581831013 0.82632581831013 0.50000000000000 15.999 39 Zn 0.50000000000000 0.66173208515733 0.23084097225597 65.380 40 Zn 0.50000000000000 0.33826791484267 0.23084097225597 65.380 41 Zn 0.16173208515733 0.00000000000000 0.73084097225597 65.380 42 Zn 0.83826791484267 0.00000000000000 0.73084097225597 65.380 43 Zn 0.66173208515733 0.50000000000000 0.76915902774403 65.380 44 Zn 0.00000000000000 0.16173208515733 0.26915902774403 65.380 45 Zn 0.00000000000000 0.83826791484267 0.26915902774403 65.380 46 Zn 0.33826791484267 0.50000000000000 0.76915902774403 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.666642850000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.666642850000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.908284790000000 Atomic positions (fractional): 1 Li 0.18789807963272 0.64353966358317 0.09676521649196 6.941 > 1 2 Li 0.18789807963272 0.64353966358317 0.43009854982529 6.941 > 1 3 Li 0.18789807963272 0.64353966358317 0.76343188315863 6.941 > 1 4 Li 0.81210192036728 0.35646033641683 0.09676521649196 6.941 > 4 5 Li 0.81210192036728 0.35646033641683 0.43009854982529 6.941 > 4 6 Li 0.81210192036728 0.35646033641683 0.76343188315863 6.941 > 4 7 Li 0.14353966358317 0.31210192036728 0.26343188315863 6.941 > 7 8 Li 0.14353966358317 0.31210192036728 0.59676521649196 6.941 > 7 9 Li 0.14353966358317 0.31210192036728 0.93009854982529 6.941 > 7 10 Li 0.85646033641683 0.68789807963272 0.26343188315863 6.941 > 10 11 Li 0.85646033641683 0.68789807963272 0.59676521649196 6.941 > 10 12 Li 0.85646033641683 0.68789807963272 0.93009854982529 6.941 > 10 13 Li 0.64353966358317 0.18789807963272 0.23656811684137 6.941 > 13 14 Li 0.64353966358317 0.18789807963272 0.56990145017471 6.941 > 13 15 Li 0.64353966358317 0.18789807963272 0.90323478350804 6.941 > 13 16 Li 0.31210192036728 0.14353966358317 0.06990145017471 6.941 > 16 17 Li 0.31210192036728 0.14353966358317 0.40323478350804 6.941 > 16 18 Li 0.31210192036728 0.14353966358317 0.73656811684137 6.941 > 16 19 Li 0.68789807963272 0.85646033641683 0.06990145017471 6.941 > 19 20 Li 0.68789807963272 0.85646033641683 0.40323478350804 6.941 > 19 21 Li 0.68789807963272 0.85646033641683 0.73656811684137 6.941 > 19 22 Li 0.35646033641683 0.81210192036728 0.23656811684137 6.941 > 22 23 Li 0.35646033641683 0.81210192036728 0.56990145017471 6.941 > 22 24 Li 0.35646033641683 0.81210192036728 0.90323478350804 6.941 > 22 25 Li 0.35646033641683 0.18789807963272 0.23656811684137 6.941 > 25 26 Li 0.35646033641683 0.18789807963272 0.56990145017471 6.941 > 25 27 Li 0.35646033641683 0.18789807963272 0.90323478350804 6.941 > 25 28 Li 0.64353966358317 0.81210192036728 0.23656811684137 6.941 > 28 29 Li 0.64353966358317 0.81210192036728 0.56990145017471 6.941 > 28 30 Li 0.64353966358317 0.81210192036728 0.90323478350804 6.941 > 28 31 Li 0.85646033641683 0.31210192036728 0.26343188315863 6.941 > 31 32 Li 0.85646033641683 0.31210192036728 0.59676521649196 6.941 > 31 33 Li 0.85646033641683 0.31210192036728 0.93009854982529 6.941 > 31 34 Li 0.18789807963272 0.35646033641683 0.09676521649196 6.941 > 34 35 Li 0.18789807963272 0.35646033641683 0.43009854982529 6.941 > 34 36 Li 0.18789807963272 0.35646033641683 0.76343188315863 6.941 > 34 37 Li 0.81210192036728 0.64353966358317 0.09676521649196 6.941 > 37 38 Li 0.81210192036728 0.64353966358317 0.43009854982529 6.941 > 37 39 Li 0.81210192036728 0.64353966358317 0.76343188315863 6.941 > 37 40 Li 0.14353966358317 0.68789807963272 0.26343188315863 6.941 > 40 41 Li 0.14353966358317 0.68789807963272 0.59676521649196 6.941 > 40 42 Li 0.14353966358317 0.68789807963272 0.93009854982529 6.941 > 40 43 Li 0.50000000000000 0.00000000000000 0.05604441149836 6.941 > 43 44 Li 0.50000000000000 0.00000000000000 0.38937774483169 6.941 > 43 45 Li 0.50000000000000 0.00000000000000 0.72271107816503 6.941 > 43 46 Li 0.50000000000000 0.00000000000000 0.22271107816503 6.941 > 46 47 Li 0.50000000000000 0.00000000000000 0.55604441149836 6.941 > 46 48 Li 0.50000000000000 0.00000000000000 0.88937774483169 6.941 > 46 49 Li 0.00000000000000 0.50000000000000 0.11062225516831 6.941 > 49 50 Li 0.00000000000000 0.50000000000000 0.44395558850164 6.941 > 49 51 Li 0.00000000000000 0.50000000000000 0.77728892183497 6.941 > 49 52 Li 0.00000000000000 0.50000000000000 0.27728892183497 6.941 > 52 53 Li 0.00000000000000 0.50000000000000 0.61062225516831 6.941 > 52 54 Li 0.00000000000000 0.50000000000000 0.94395558850164 6.941 > 52 55 Li 0.68789807963272 0.14353966358317 0.06990145017471 6.941 > 55 56 Li 0.68789807963272 0.14353966358317 0.40323478350804 6.941 > 55 57 Li 0.68789807963272 0.14353966358317 0.73656811684137 6.941 > 55 58 Li 0.31210192036728 0.85646033641683 0.06990145017471 6.941 > 58 59 Li 0.31210192036728 0.85646033641683 0.40323478350804 6.941 > 58 60 Li 0.31210192036728 0.85646033641683 0.73656811684137 6.941 > 58 61 O 0.17367418168987 0.17367418168987 0.16666666666667 15.999 > 61 62 O 0.17367418168987 0.17367418168987 0.50000000000000 15.999 > 61 63 O 0.17367418168987 0.17367418168987 0.83333333333333 15.999 > 61 64 O 0.67367418168987 0.32632581831014 0.00000000000000 15.999 > 64 65 O 0.67367418168987 0.32632581831014 0.33333333333333 15.999 > 64 66 O 0.67367418168987 0.32632581831014 0.66666666666667 15.999 > 64 67 O 0.17367418168987 0.82632581831013 0.16666666666667 15.999 > 67 68 O 0.17367418168987 0.82632581831013 0.50000000000000 15.999 > 67 69 O 0.17367418168987 0.82632581831013 0.83333333333333 15.999 > 67 70 O 0.67367418168987 0.67367418168987 0.00000000000000 15.999 > 70 71 O 0.67367418168987 0.67367418168987 0.33333333333333 15.999 > 70 72 O 0.67367418168987 0.67367418168987 0.66666666666667 15.999 > 70 73 O 0.32632581831014 0.32632581831014 0.00000000000000 15.999 > 73 74 O 0.32632581831014 0.32632581831014 0.33333333333333 15.999 > 73 75 O 0.32632581831014 0.32632581831014 0.66666666666667 15.999 > 73 76 O 0.82632581831013 0.17367418168987 0.16666666666667 15.999 > 76 77 O 0.82632581831013 0.17367418168987 0.50000000000000 15.999 > 76 78 O 0.82632581831013 0.17367418168987 0.83333333333333 15.999 > 76 79 O 0.50000000000000 0.50000000000000 0.16666666666667 15.999 > 79 80 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 79 81 O 0.50000000000000 0.50000000000000 0.83333333333333 15.999 > 79 82 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 82 83 O 0.00000000000000 0.00000000000000 0.33333333333333 15.999 > 82 84 O 0.00000000000000 0.00000000000000 0.66666666666667 15.999 > 82 85 O 0.00000000000000 0.65722978155193 0.02367668253215 15.999 > 85 86 O 0.00000000000000 0.65722978155193 0.35701001586548 15.999 > 85 87 O 0.00000000000000 0.65722978155193 0.69034334919882 15.999 > 85 88 O 0.00000000000000 0.34277021844807 0.02367668253215 15.999 > 88 89 O 0.00000000000000 0.34277021844807 0.35701001586548 15.999 > 88 90 O 0.00000000000000 0.34277021844807 0.69034334919882 15.999 > 88 91 O 0.15722978155193 0.50000000000000 0.19034334919882 15.999 > 91 92 O 0.15722978155193 0.50000000000000 0.52367668253215 15.999 > 91 93 O 0.15722978155193 0.50000000000000 0.85701001586548 15.999 > 91 94 O 0.84277021844807 0.50000000000000 0.19034334919882 15.999 > 94 95 O 0.84277021844807 0.50000000000000 0.52367668253215 15.999 > 94 96 O 0.84277021844807 0.50000000000000 0.85701001586548 15.999 > 94 97 O 0.65722978155193 0.00000000000000 0.30965665080118 15.999 > 97 98 O 0.65722978155193 0.00000000000000 0.64298998413452 15.999 > 97 99 O 0.65722978155193 0.00000000000000 0.97632331746785 15.999 > 97 100 O 0.50000000000000 0.15722978155193 0.14298998413452 15.999 > 100 101 O 0.50000000000000 0.15722978155193 0.47632331746785 15.999 > 100 102 O 0.50000000000000 0.15722978155193 0.80965665080118 15.999 > 100 103 O 0.50000000000000 0.84277021844807 0.14298998413452 15.999 > 103 104 O 0.50000000000000 0.84277021844807 0.47632331746785 15.999 > 103 105 O 0.50000000000000 0.84277021844807 0.80965665080118 15.999 > 103 106 O 0.34277021844807 0.00000000000000 0.30965665080118 15.999 > 106 107 O 0.34277021844807 0.00000000000000 0.64298998413452 15.999 > 106 108 O 0.34277021844807 0.00000000000000 0.97632331746785 15.999 > 106 109 O 0.32632581831014 0.67367418168987 0.00000000000000 15.999 > 109 110 O 0.32632581831014 0.67367418168987 0.33333333333333 15.999 > 109 111 O 0.32632581831014 0.67367418168987 0.66666666666667 15.999 > 109 112 O 0.82632581831013 0.82632581831013 0.16666666666667 15.999 > 112 113 O 0.82632581831013 0.82632581831013 0.50000000000000 15.999 > 112 114 O 0.82632581831013 0.82632581831013 0.83333333333333 15.999 > 112 115 Zn 0.50000000000000 0.66173208515733 0.07694699075199 65.380 > 115 116 Zn 0.50000000000000 0.66173208515733 0.41028032408532 65.380 > 115 117 Zn 0.50000000000000 0.66173208515733 0.74361365741866 65.380 > 115 118 Zn 0.50000000000000 0.33826791484267 0.07694699075199 65.380 > 118 119 Zn 0.50000000000000 0.33826791484267 0.41028032408532 65.380 > 118 120 Zn 0.50000000000000 0.33826791484267 0.74361365741866 65.380 > 118 121 Zn 0.16173208515733 0.00000000000000 0.24361365741866 65.380 > 121 122 Zn 0.16173208515733 0.00000000000000 0.57694699075199 65.380 > 121 123 Zn 0.16173208515733 0.00000000000000 0.91028032408532 65.380 > 121 124 Zn 0.83826791484267 0.00000000000000 0.24361365741866 65.380 > 124 125 Zn 0.83826791484267 0.00000000000000 0.57694699075199 65.380 > 124 126 Zn 0.83826791484267 0.00000000000000 0.91028032408532 65.380 > 124 127 Zn 0.66173208515733 0.50000000000000 0.25638634258134 65.380 > 127 128 Zn 0.66173208515733 0.50000000000000 0.58971967591468 65.380 > 127 129 Zn 0.66173208515733 0.50000000000000 0.92305300924801 65.380 > 127 130 Zn 0.00000000000000 0.16173208515733 0.08971967591468 65.380 > 130 131 Zn 0.00000000000000 0.16173208515733 0.42305300924801 65.380 > 130 132 Zn 0.00000000000000 0.16173208515733 0.75638634258134 65.380 > 130 133 Zn 0.00000000000000 0.83826791484267 0.08971967591468 65.380 > 133 134 Zn 0.00000000000000 0.83826791484267 0.42305300924801 65.380 > 133 135 Zn 0.00000000000000 0.83826791484267 0.75638634258134 65.380 > 133 136 Zn 0.33826791484267 0.50000000000000 0.25638634258134 65.380 > 136 137 Zn 0.33826791484267 0.50000000000000 0.58971967591468 65.380 > 136 138 Zn 0.33826791484267 0.50000000000000 0.92305300924801 65.380 > 136 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5701815 0.0000000 0.0000000 0.0000000 3.5701815 0.0000000 0.0000000 0.0000000 3.4915255 -------------------------- Born effective charges -------------------------- 1 Li 0.9882195 -0.0907764 -0.0391630 -0.0966431 0.9978121 0.0412413 -0.0763116 -0.0586465 0.9538657 2 Li 0.9882195 -0.0907764 0.0391630 -0.0966431 0.9978121 -0.0412413 0.0763116 0.0586465 0.9538657 3 Li 0.9978121 0.0966431 0.0412413 0.0907764 0.9882195 0.0391630 -0.0586465 0.0763116 0.9538657 4 Li 0.9978121 0.0966431 -0.0412413 0.0907764 0.9882195 -0.0391630 0.0586465 -0.0763116 0.9538657 5 Li 0.9978121 -0.0966431 -0.0412413 -0.0907764 0.9882195 0.0391630 0.0586465 0.0763116 0.9538657 6 Li 0.9882195 0.0907764 -0.0391630 0.0966431 0.9978121 -0.0412413 -0.0763116 0.0586465 0.9538657 7 Li 0.9882195 0.0907764 0.0391630 0.0966431 0.9978121 0.0412413 0.0763116 -0.0586465 0.9538657 8 Li 0.9978121 -0.0966431 0.0412413 -0.0907764 0.9882195 -0.0391630 -0.0586465 -0.0763116 0.9538657 9 Li 0.9978121 0.0966431 0.0412413 0.0907764 0.9882195 0.0391630 -0.0586465 0.0763116 0.9538657 10 Li 0.9978121 0.0966431 -0.0412413 0.0907764 0.9882195 -0.0391630 0.0586465 -0.0763116 0.9538657 11 Li 0.9978121 -0.0966431 -0.0412413 -0.0907764 0.9882195 0.0391630 0.0586465 0.0763116 0.9538657 12 Li 0.9882195 0.0907764 -0.0391630 0.0966431 0.9978121 -0.0412413 -0.0763116 0.0586465 0.9538657 13 Li 0.9882195 0.0907764 0.0391630 0.0966431 0.9978121 0.0412413 0.0763116 -0.0586465 0.9538657 14 Li 0.9978121 -0.0966431 0.0412413 -0.0907764 0.9882195 -0.0391630 -0.0586465 -0.0763116 0.9538657 15 Li 0.9836484 0.0000000 0.0000000 0.0000000 0.9768861 -0.0000000 0.0000000 -0.0000000 0.9078659 16 Li 0.9768861 0.0000000 0.0000000 0.0000000 0.9836484 -0.0000000 0.0000000 -0.0000000 0.9078659 17 Li 0.9836484 0.0000000 0.0000000 0.0000000 0.9768861 -0.0000000 0.0000000 -0.0000000 0.9078659 18 Li 0.9768861 0.0000000 0.0000000 0.0000000 0.9836484 -0.0000000 0.0000000 -0.0000000 0.9078659 19 Li 0.9882195 -0.0907764 0.0391630 -0.0966431 0.9978121 -0.0412413 0.0763116 0.0586465 0.9538657 20 Li 0.9882195 -0.0907764 -0.0391630 -0.0966431 0.9978121 0.0412413 -0.0763116 -0.0586465 0.9538657 21 O -1.9180243 -0.1324502 -0.2803065 -0.1324502 -1.9180243 0.2803065 -0.1812269 0.1812269 -1.8975333 22 O -1.9180243 0.1324502 0.2803065 0.1324502 -1.9180243 0.2803065 0.1812269 0.1812269 -1.8975333 23 O -1.9180243 0.1324502 -0.2803065 0.1324502 -1.9180243 -0.2803065 -0.1812269 -0.1812269 -1.8975333 24 O -1.9180243 -0.1324502 0.2803065 -0.1324502 -1.9180243 -0.2803065 0.1812269 -0.1812269 -1.8975333 25 O -1.9180243 -0.1324502 -0.2803065 -0.1324502 -1.9180243 0.2803065 -0.1812269 0.1812269 -1.8975333 26 O -1.9180243 0.1324502 0.2803065 0.1324502 -1.9180243 0.2803065 0.1812269 0.1812269 -1.8975333 27 O -1.8521085 0.0000000 0.0000000 0.0000000 -1.8521085 -0.0000000 0.0000000 -0.0000000 -2.2367018 28 O -1.8521085 0.0000000 0.0000000 0.0000000 -1.8521085 -0.0000000 0.0000000 -0.0000000 -2.2367018 29 O -1.7883874 0.0000000 0.0000000 0.0000000 -2.1531469 -0.2635723 0.0000000 -0.1593117 -1.7856071 30 O -1.7883874 0.0000000 0.0000000 0.0000000 -2.1531469 0.2635723 0.0000000 0.1593117 -1.7856071 31 O -2.1531469 0.0000000 -0.2635723 0.0000000 -1.7883874 -0.0000000 -0.1593117 -0.0000000 -1.7856071 32 O -2.1531469 0.0000000 0.2635723 0.0000000 -1.7883874 -0.0000000 0.1593117 -0.0000000 -1.7856071 33 O -2.1531469 0.0000000 0.2635723 0.0000000 -1.7883874 -0.0000000 0.1593117 -0.0000000 -1.7856071 34 O -1.7883874 0.0000000 0.0000000 0.0000000 -2.1531469 0.2635723 0.0000000 0.1593117 -1.7856071 35 O -1.7883874 0.0000000 0.0000000 0.0000000 -2.1531469 -0.2635723 0.0000000 -0.1593117 -1.7856071 36 O -2.1531469 0.0000000 -0.2635723 0.0000000 -1.7883874 -0.0000000 -0.1593117 -0.0000000 -1.7856071 37 O -1.9180243 0.1324502 -0.2803065 0.1324502 -1.9180243 -0.2803065 -0.1812269 -0.1812269 -1.8975333 38 O -1.9180243 -0.1324502 0.2803065 -0.1324502 -1.9180243 -0.2803065 0.1812269 -0.1812269 -1.8975333 39 Zn 1.8295648 0.0000000 0.0000000 0.0000000 1.9217421 -0.0354536 0.0000000 -0.2731707 1.8806514 40 Zn 1.8295648 0.0000000 0.0000000 0.0000000 1.9217421 0.0354536 0.0000000 0.2731707 1.8806514 41 Zn 1.9217421 0.0000000 -0.0354536 0.0000000 1.8295648 -0.0000000 -0.2731707 -0.0000000 1.8806514 42 Zn 1.9217421 0.0000000 0.0354536 0.0000000 1.8295648 -0.0000000 0.2731707 -0.0000000 1.8806514 43 Zn 1.9217421 0.0000000 0.0354536 0.0000000 1.8295648 -0.0000000 0.2731707 -0.0000000 1.8806514 44 Zn 1.8295648 0.0000000 0.0000000 0.0000000 1.9217421 0.0354536 0.0000000 0.2731707 1.8806514 45 Zn 1.8295648 0.0000000 0.0000000 0.0000000 1.9217421 -0.0354536 0.0000000 -0.2731707 1.8806514 46 Zn 1.9217421 0.0000000 -0.0354536 0.0000000 1.8295648 -0.0000000 -0.2731707 -0.0000000 1.8806514 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 43, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 79, 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[ 85, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 115, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxz) 0.00000000 (xxz) 0.00000000 (xzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:29:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:29:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/nmc (137) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.666642850000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.666642850000001 0.000000000000000 c 0.000000000000000 0.000000000000000 4.636094930000000 Atomic positions (fractional): 1 Li 0.18789807963272 0.64353966358317 0.29029564947588 6.941 2 Li 0.81210192036728 0.35646033641683 0.29029564947588 6.941 3 Li 0.14353966358317 0.31210192036728 0.79029564947588 6.941 4 Li 0.85646033641683 0.68789807963272 0.79029564947588 6.941 5 Li 0.64353966358317 0.18789807963272 0.70970435052412 6.941 6 Li 0.31210192036728 0.14353966358317 0.20970435052412 6.941 7 Li 0.68789807963272 0.85646033641683 0.20970435052412 6.941 8 Li 0.35646033641683 0.81210192036728 0.70970435052412 6.941 9 Li 0.35646033641683 0.18789807963272 0.70970435052412 6.941 10 Li 0.64353966358317 0.81210192036728 0.70970435052412 6.941 11 Li 0.85646033641683 0.31210192036728 0.79029564947588 6.941 12 Li 0.18789807963272 0.35646033641683 0.29029564947588 6.941 13 Li 0.81210192036728 0.64353966358317 0.29029564947588 6.941 14 Li 0.14353966358317 0.68789807963272 0.79029564947588 6.941 15 Li 0.50000000000000 0.00000000000000 0.16813323449508 6.941 16 Li 0.50000000000000 0.00000000000000 0.66813323449508 6.941 17 Li 0.00000000000000 0.50000000000000 0.33186676550492 6.941 18 Li 0.00000000000000 0.50000000000000 0.83186676550492 6.941 19 Li 0.68789807963272 0.14353966358317 0.20970435052412 6.941 20 Li 0.31210192036728 0.85646033641683 0.20970435052412 6.941 21 O 0.17367418168987 0.17367418168987 0.50000000000000 15.999 22 O 0.67367418168987 0.32632581831014 0.00000000000000 15.999 23 O 0.17367418168987 0.82632581831013 0.50000000000000 15.999 24 O 0.67367418168987 0.67367418168987 0.00000000000000 15.999 25 O 0.32632581831014 0.32632581831014 0.00000000000000 15.999 26 O 0.82632581831013 0.17367418168987 0.50000000000000 15.999 27 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 28 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 29 O 0.00000000000000 0.65722978155193 0.07103004759645 15.999 30 O 0.00000000000000 0.34277021844807 0.07103004759645 15.999 31 O 0.15722978155193 0.50000000000000 0.57103004759645 15.999 32 O 0.84277021844807 0.50000000000000 0.57103004759645 15.999 33 O 0.65722978155193 0.00000000000000 0.92896995240355 15.999 34 O 0.50000000000000 0.15722978155193 0.42896995240355 15.999 35 O 0.50000000000000 0.84277021844807 0.42896995240355 15.999 36 O 0.34277021844807 0.00000000000000 0.92896995240355 15.999 37 O 0.32632581831014 0.67367418168987 0.00000000000000 15.999 38 O 0.82632581831013 0.82632581831013 0.50000000000000 15.999 39 Zn 0.50000000000000 0.66173208515733 0.23084097225597 65.380 40 Zn 0.50000000000000 0.33826791484267 0.23084097225597 65.380 41 Zn 0.16173208515733 0.00000000000000 0.73084097225597 65.380 42 Zn 0.83826791484267 0.00000000000000 0.73084097225597 65.380 43 Zn 0.66173208515733 0.50000000000000 0.76915902774403 65.380 44 Zn 0.00000000000000 0.16173208515733 0.26915902774403 65.380 45 Zn 0.00000000000000 0.83826791484267 0.26915902774403 65.380 46 Zn 0.33826791484267 0.50000000000000 0.76915902774403 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.666642850000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.666642850000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.908284790000000 Atomic positions (fractional): 1 Li 0.18789807963272 0.64353966358317 0.09676521649196 6.941 > 1 2 Li 0.18789807963272 0.64353966358317 0.43009854982529 6.941 > 1 3 Li 0.18789807963272 0.64353966358317 0.76343188315863 6.941 > 1 4 Li 0.81210192036728 0.35646033641683 0.09676521649196 6.941 > 4 5 Li 0.81210192036728 0.35646033641683 0.43009854982529 6.941 > 4 6 Li 0.81210192036728 0.35646033641683 0.76343188315863 6.941 > 4 7 Li 0.14353966358317 0.31210192036728 0.26343188315863 6.941 > 7 8 Li 0.14353966358317 0.31210192036728 0.59676521649196 6.941 > 7 9 Li 0.14353966358317 0.31210192036728 0.93009854982529 6.941 > 7 10 Li 0.85646033641683 0.68789807963272 0.26343188315863 6.941 > 10 11 Li 0.85646033641683 0.68789807963272 0.59676521649196 6.941 > 10 12 Li 0.85646033641683 0.68789807963272 0.93009854982529 6.941 > 10 13 Li 0.64353966358317 0.18789807963272 0.23656811684137 6.941 > 13 14 Li 0.64353966358317 0.18789807963272 0.56990145017471 6.941 > 13 15 Li 0.64353966358317 0.18789807963272 0.90323478350804 6.941 > 13 16 Li 0.31210192036728 0.14353966358317 0.06990145017471 6.941 > 16 17 Li 0.31210192036728 0.14353966358317 0.40323478350804 6.941 > 16 18 Li 0.31210192036728 0.14353966358317 0.73656811684137 6.941 > 16 19 Li 0.68789807963272 0.85646033641683 0.06990145017471 6.941 > 19 20 Li 0.68789807963272 0.85646033641683 0.40323478350804 6.941 > 19 21 Li 0.68789807963272 0.85646033641683 0.73656811684137 6.941 > 19 22 Li 0.35646033641683 0.81210192036728 0.23656811684137 6.941 > 22 23 Li 0.35646033641683 0.81210192036728 0.56990145017471 6.941 > 22 24 Li 0.35646033641683 0.81210192036728 0.90323478350804 6.941 > 22 25 Li 0.35646033641683 0.18789807963272 0.23656811684137 6.941 > 25 26 Li 0.35646033641683 0.18789807963272 0.56990145017471 6.941 > 25 27 Li 0.35646033641683 0.18789807963272 0.90323478350804 6.941 > 25 28 Li 0.64353966358317 0.81210192036728 0.23656811684137 6.941 > 28 29 Li 0.64353966358317 0.81210192036728 0.56990145017471 6.941 > 28 30 Li 0.64353966358317 0.81210192036728 0.90323478350804 6.941 > 28 31 Li 0.85646033641683 0.31210192036728 0.26343188315863 6.941 > 31 32 Li 0.85646033641683 0.31210192036728 0.59676521649196 6.941 > 31 33 Li 0.85646033641683 0.31210192036728 0.93009854982529 6.941 > 31 34 Li 0.18789807963272 0.35646033641683 0.09676521649196 6.941 > 34 35 Li 0.18789807963272 0.35646033641683 0.43009854982529 6.941 > 34 36 Li 0.18789807963272 0.35646033641683 0.76343188315863 6.941 > 34 37 Li 0.81210192036728 0.64353966358317 0.09676521649196 6.941 > 37 38 Li 0.81210192036728 0.64353966358317 0.43009854982529 6.941 > 37 39 Li 0.81210192036728 0.64353966358317 0.76343188315863 6.941 > 37 40 Li 0.14353966358317 0.68789807963272 0.26343188315863 6.941 > 40 41 Li 0.14353966358317 0.68789807963272 0.59676521649196 6.941 > 40 42 Li 0.14353966358317 0.68789807963272 0.93009854982529 6.941 > 40 43 Li 0.50000000000000 0.00000000000000 0.05604441149836 6.941 > 43 44 Li 0.50000000000000 0.00000000000000 0.38937774483169 6.941 > 43 45 Li 0.50000000000000 0.00000000000000 0.72271107816503 6.941 > 43 46 Li 0.50000000000000 0.00000000000000 0.22271107816503 6.941 > 46 47 Li 0.50000000000000 0.00000000000000 0.55604441149836 6.941 > 46 48 Li 0.50000000000000 0.00000000000000 0.88937774483169 6.941 > 46 49 Li 0.00000000000000 0.50000000000000 0.11062225516831 6.941 > 49 50 Li 0.00000000000000 0.50000000000000 0.44395558850164 6.941 > 49 51 Li 0.00000000000000 0.50000000000000 0.77728892183497 6.941 > 49 52 Li 0.00000000000000 0.50000000000000 0.27728892183497 6.941 > 52 53 Li 0.00000000000000 0.50000000000000 0.61062225516831 6.941 > 52 54 Li 0.00000000000000 0.50000000000000 0.94395558850164 6.941 > 52 55 Li 0.68789807963272 0.14353966358317 0.06990145017471 6.941 > 55 56 Li 0.68789807963272 0.14353966358317 0.40323478350804 6.941 > 55 57 Li 0.68789807963272 0.14353966358317 0.73656811684137 6.941 > 55 58 Li 0.31210192036728 0.85646033641683 0.06990145017471 6.941 > 58 59 Li 0.31210192036728 0.85646033641683 0.40323478350804 6.941 > 58 60 Li 0.31210192036728 0.85646033641683 0.73656811684137 6.941 > 58 61 O 0.17367418168987 0.17367418168987 0.16666666666667 15.999 > 61 62 O 0.17367418168987 0.17367418168987 0.50000000000000 15.999 > 61 63 O 0.17367418168987 0.17367418168987 0.83333333333333 15.999 > 61 64 O 0.67367418168987 0.32632581831014 0.00000000000000 15.999 > 64 65 O 0.67367418168987 0.32632581831014 0.33333333333333 15.999 > 64 66 O 0.67367418168987 0.32632581831014 0.66666666666667 15.999 > 64 67 O 0.17367418168987 0.82632581831013 0.16666666666667 15.999 > 67 68 O 0.17367418168987 0.82632581831013 0.50000000000000 15.999 > 67 69 O 0.17367418168987 0.82632581831013 0.83333333333333 15.999 > 67 70 O 0.67367418168987 0.67367418168987 0.00000000000000 15.999 > 70 71 O 0.67367418168987 0.67367418168987 0.33333333333333 15.999 > 70 72 O 0.67367418168987 0.67367418168987 0.66666666666667 15.999 > 70 73 O 0.32632581831014 0.32632581831014 0.00000000000000 15.999 > 73 74 O 0.32632581831014 0.32632581831014 0.33333333333333 15.999 > 73 75 O 0.32632581831014 0.32632581831014 0.66666666666667 15.999 > 73 76 O 0.82632581831013 0.17367418168987 0.16666666666667 15.999 > 76 77 O 0.82632581831013 0.17367418168987 0.50000000000000 15.999 > 76 78 O 0.82632581831013 0.17367418168987 0.83333333333333 15.999 > 76 79 O 0.50000000000000 0.50000000000000 0.16666666666667 15.999 > 79 80 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 79 81 O 0.50000000000000 0.50000000000000 0.83333333333333 15.999 > 79 82 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 82 83 O 0.00000000000000 0.00000000000000 0.33333333333333 15.999 > 82 84 O 0.00000000000000 0.00000000000000 0.66666666666667 15.999 > 82 85 O 0.00000000000000 0.65722978155193 0.02367668253215 15.999 > 85 86 O 0.00000000000000 0.65722978155193 0.35701001586548 15.999 > 85 87 O 0.00000000000000 0.65722978155193 0.69034334919882 15.999 > 85 88 O 0.00000000000000 0.34277021844807 0.02367668253215 15.999 > 88 89 O 0.00000000000000 0.34277021844807 0.35701001586548 15.999 > 88 90 O 0.00000000000000 0.34277021844807 0.69034334919882 15.999 > 88 91 O 0.15722978155193 0.50000000000000 0.19034334919882 15.999 > 91 92 O 0.15722978155193 0.50000000000000 0.52367668253215 15.999 > 91 93 O 0.15722978155193 0.50000000000000 0.85701001586548 15.999 > 91 94 O 0.84277021844807 0.50000000000000 0.19034334919882 15.999 > 94 95 O 0.84277021844807 0.50000000000000 0.52367668253215 15.999 > 94 96 O 0.84277021844807 0.50000000000000 0.85701001586548 15.999 > 94 97 O 0.65722978155193 0.00000000000000 0.30965665080118 15.999 > 97 98 O 0.65722978155193 0.00000000000000 0.64298998413452 15.999 > 97 99 O 0.65722978155193 0.00000000000000 0.97632331746785 15.999 > 97 100 O 0.50000000000000 0.15722978155193 0.14298998413452 15.999 > 100 101 O 0.50000000000000 0.15722978155193 0.47632331746785 15.999 > 100 102 O 0.50000000000000 0.15722978155193 0.80965665080118 15.999 > 100 103 O 0.50000000000000 0.84277021844807 0.14298998413452 15.999 > 103 104 O 0.50000000000000 0.84277021844807 0.47632331746785 15.999 > 103 105 O 0.50000000000000 0.84277021844807 0.80965665080118 15.999 > 103 106 O 0.34277021844807 0.00000000000000 0.30965665080118 15.999 > 106 107 O 0.34277021844807 0.00000000000000 0.64298998413452 15.999 > 106 108 O 0.34277021844807 0.00000000000000 0.97632331746785 15.999 > 106 109 O 0.32632581831014 0.67367418168987 0.00000000000000 15.999 > 109 110 O 0.32632581831014 0.67367418168987 0.33333333333333 15.999 > 109 111 O 0.32632581831014 0.67367418168987 0.66666666666667 15.999 > 109 112 O 0.82632581831013 0.82632581831013 0.16666666666667 15.999 > 112 113 O 0.82632581831013 0.82632581831013 0.50000000000000 15.999 > 112 114 O 0.82632581831013 0.82632581831013 0.83333333333333 15.999 > 112 115 Zn 0.50000000000000 0.66173208515733 0.07694699075199 65.380 > 115 116 Zn 0.50000000000000 0.66173208515733 0.41028032408532 65.380 > 115 117 Zn 0.50000000000000 0.66173208515733 0.74361365741866 65.380 > 115 118 Zn 0.50000000000000 0.33826791484267 0.07694699075199 65.380 > 118 119 Zn 0.50000000000000 0.33826791484267 0.41028032408532 65.380 > 118 120 Zn 0.50000000000000 0.33826791484267 0.74361365741866 65.380 > 118 121 Zn 0.16173208515733 0.00000000000000 0.24361365741866 65.380 > 121 122 Zn 0.16173208515733 0.00000000000000 0.57694699075199 65.380 > 121 123 Zn 0.16173208515733 0.00000000000000 0.91028032408532 65.380 > 121 124 Zn 0.83826791484267 0.00000000000000 0.24361365741866 65.380 > 124 125 Zn 0.83826791484267 0.00000000000000 0.57694699075199 65.380 > 124 126 Zn 0.83826791484267 0.00000000000000 0.91028032408532 65.380 > 124 127 Zn 0.66173208515733 0.50000000000000 0.25638634258134 65.380 > 127 128 Zn 0.66173208515733 0.50000000000000 0.58971967591468 65.380 > 127 129 Zn 0.66173208515733 0.50000000000000 0.92305300924801 65.380 > 127 130 Zn 0.00000000000000 0.16173208515733 0.08971967591468 65.380 > 130 131 Zn 0.00000000000000 0.16173208515733 0.42305300924801 65.380 > 130 132 Zn 0.00000000000000 0.16173208515733 0.75638634258134 65.380 > 130 133 Zn 0.00000000000000 0.83826791484267 0.08971967591468 65.380 > 133 134 Zn 0.00000000000000 0.83826791484267 0.42305300924801 65.380 > 133 135 Zn 0.00000000000000 0.83826791484267 0.75638634258134 65.380 > 133 136 Zn 0.33826791484267 0.50000000000000 0.25638634258134 65.380 > 136 137 Zn 0.33826791484267 0.50000000000000 0.58971967591468 65.380 > 136 138 Zn 0.33826791484267 0.50000000000000 0.92305300924801 65.380 > 136 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.5701815 0.0000000 0.0000000 0.0000000 3.5701815 0.0000000 0.0000000 0.0000000 3.4915255 -------------------------- Born effective charges -------------------------- 1 Li 0.9882195 -0.0907764 -0.0391630 -0.0966431 0.9978121 0.0412413 -0.0763116 -0.0586465 0.9538657 2 Li 0.9882195 -0.0907764 0.0391630 -0.0966431 0.9978121 -0.0412413 0.0763116 0.0586465 0.9538657 3 Li 0.9978121 0.0966431 0.0412413 0.0907764 0.9882195 0.0391630 -0.0586465 0.0763116 0.9538657 4 Li 0.9978121 0.0966431 -0.0412413 0.0907764 0.9882195 -0.0391630 0.0586465 -0.0763116 0.9538657 5 Li 0.9978121 -0.0966431 -0.0412413 -0.0907764 0.9882195 0.0391630 0.0586465 0.0763116 0.9538657 6 Li 0.9882195 0.0907764 -0.0391630 0.0966431 0.9978121 -0.0412413 -0.0763116 0.0586465 0.9538657 7 Li 0.9882195 0.0907764 0.0391630 0.0966431 0.9978121 0.0412413 0.0763116 -0.0586465 0.9538657 8 Li 0.9978121 -0.0966431 0.0412413 -0.0907764 0.9882195 -0.0391630 -0.0586465 -0.0763116 0.9538657 9 Li 0.9978121 0.0966431 0.0412413 0.0907764 0.9882195 0.0391630 -0.0586465 0.0763116 0.9538657 10 Li 0.9978121 0.0966431 -0.0412413 0.0907764 0.9882195 -0.0391630 0.0586465 -0.0763116 0.9538657 11 Li 0.9978121 -0.0966431 -0.0412413 -0.0907764 0.9882195 0.0391630 0.0586465 0.0763116 0.9538657 12 Li 0.9882195 0.0907764 -0.0391630 0.0966431 0.9978121 -0.0412413 -0.0763116 0.0586465 0.9538657 13 Li 0.9882195 0.0907764 0.0391630 0.0966431 0.9978121 0.0412413 0.0763116 -0.0586465 0.9538657 14 Li 0.9978121 -0.0966431 0.0412413 -0.0907764 0.9882195 -0.0391630 -0.0586465 -0.0763116 0.9538657 15 Li 0.9836484 0.0000000 0.0000000 0.0000000 0.9768861 -0.0000000 0.0000000 -0.0000000 0.9078659 16 Li 0.9768861 0.0000000 0.0000000 0.0000000 0.9836484 -0.0000000 0.0000000 -0.0000000 0.9078659 17 Li 0.9836484 0.0000000 0.0000000 0.0000000 0.9768861 -0.0000000 0.0000000 -0.0000000 0.9078659 18 Li 0.9768861 0.0000000 0.0000000 0.0000000 0.9836484 -0.0000000 0.0000000 -0.0000000 0.9078659 19 Li 0.9882195 -0.0907764 0.0391630 -0.0966431 0.9978121 -0.0412413 0.0763116 0.0586465 0.9538657 20 Li 0.9882195 -0.0907764 -0.0391630 -0.0966431 0.9978121 0.0412413 -0.0763116 -0.0586465 0.9538657 21 O -1.9180243 -0.1324502 -0.2803065 -0.1324502 -1.9180243 0.2803065 -0.1812269 0.1812269 -1.8975333 22 O -1.9180243 0.1324502 0.2803065 0.1324502 -1.9180243 0.2803065 0.1812269 0.1812269 -1.8975333 23 O -1.9180243 0.1324502 -0.2803065 0.1324502 -1.9180243 -0.2803065 -0.1812269 -0.1812269 -1.8975333 24 O -1.9180243 -0.1324502 0.2803065 -0.1324502 -1.9180243 -0.2803065 0.1812269 -0.1812269 -1.8975333 25 O -1.9180243 -0.1324502 -0.2803065 -0.1324502 -1.9180243 0.2803065 -0.1812269 0.1812269 -1.8975333 26 O -1.9180243 0.1324502 0.2803065 0.1324502 -1.9180243 0.2803065 0.1812269 0.1812269 -1.8975333 27 O -1.8521085 0.0000000 0.0000000 0.0000000 -1.8521085 -0.0000000 0.0000000 -0.0000000 -2.2367018 28 O -1.8521085 0.0000000 0.0000000 0.0000000 -1.8521085 -0.0000000 0.0000000 -0.0000000 -2.2367018 29 O -1.7883874 0.0000000 0.0000000 0.0000000 -2.1531469 -0.2635723 0.0000000 -0.1593117 -1.7856071 30 O -1.7883874 0.0000000 0.0000000 0.0000000 -2.1531469 0.2635723 0.0000000 0.1593117 -1.7856071 31 O -2.1531469 0.0000000 -0.2635723 0.0000000 -1.7883874 -0.0000000 -0.1593117 -0.0000000 -1.7856071 32 O -2.1531469 0.0000000 0.2635723 0.0000000 -1.7883874 -0.0000000 0.1593117 -0.0000000 -1.7856071 33 O -2.1531469 0.0000000 0.2635723 0.0000000 -1.7883874 -0.0000000 0.1593117 -0.0000000 -1.7856071 34 O -1.7883874 0.0000000 0.0000000 0.0000000 -2.1531469 0.2635723 0.0000000 0.1593117 -1.7856071 35 O -1.7883874 0.0000000 0.0000000 0.0000000 -2.1531469 -0.2635723 0.0000000 -0.1593117 -1.7856071 36 O -2.1531469 0.0000000 -0.2635723 0.0000000 -1.7883874 -0.0000000 -0.1593117 -0.0000000 -1.7856071 37 O -1.9180243 0.1324502 -0.2803065 0.1324502 -1.9180243 -0.2803065 -0.1812269 -0.1812269 -1.8975333 38 O -1.9180243 -0.1324502 0.2803065 -0.1324502 -1.9180243 -0.2803065 0.1812269 -0.1812269 -1.8975333 39 Zn 1.8295648 0.0000000 0.0000000 0.0000000 1.9217421 -0.0354536 0.0000000 -0.2731707 1.8806514 40 Zn 1.8295648 0.0000000 0.0000000 0.0000000 1.9217421 0.0354536 0.0000000 0.2731707 1.8806514 41 Zn 1.9217421 0.0000000 -0.0354536 0.0000000 1.8295648 -0.0000000 -0.2731707 -0.0000000 1.8806514 42 Zn 1.9217421 0.0000000 0.0354536 0.0000000 1.8295648 -0.0000000 0.2731707 -0.0000000 1.8806514 43 Zn 1.9217421 0.0000000 0.0354536 0.0000000 1.8295648 -0.0000000 0.2731707 -0.0000000 1.8806514 44 Zn 1.8295648 0.0000000 0.0000000 0.0000000 1.9217421 0.0354536 0.0000000 0.2731707 1.8806514 45 Zn 1.8295648 0.0000000 0.0000000 0.0000000 1.9217421 -0.0354536 0.0000000 -0.2731707 1.8806514 46 Zn 1.9217421 0.0000000 -0.0354536 0.0000000 1.8295648 -0.0000000 -0.2731707 -0.0000000 1.8806514 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxz) 0.00000000 (xxz) 0.00000000 (xzx) 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 ... [ 5 5 11 ] 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: 0.55, Number of G-points: 301, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 36 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 2.589 ( -0.000 0.000 0.000) 0.000 3.016 ( 0.000 0.000 0.000) 0.000 3.016 ( 0.000 0.000 -0.000) 0.000 3.064 ( 0.000 -0.000 -0.000) 0.000 3.462 ( -0.000 0.000 0.000) 0.000 3.462 ( 0.000 0.000 0.000) 0.000 3.591 ( -0.000 -0.000 0.000) 0.000 3.897 ( 0.000 0.000 0.000) 0.000 3.897 ( -0.000 0.000 0.000) 0.000 4.096 ( -0.000 0.000 0.000) 0.000 4.206 ( 0.000 0.000 0.000) 0.000 4.634 ( 0.000 0.000 0.000) 0.000 4.829 ( -0.000 -0.000 -0.000) 0.000 4.829 ( 0.000 0.000 0.000) 0.000 4.878 ( -0.000 0.000 0.000) 0.000 5.054 ( 0.000 0.000 -0.000) 0.000 5.054 ( -0.000 0.000 0.000) 0.000 5.107 ( 0.000 0.000 -0.000) 0.000 5.382 ( 0.000 0.000 -0.000) 0.000 5.382 ( 0.000 0.000 -0.000) 0.000 5.388 ( -0.000 0.000 0.000) 0.000 5.459 ( 0.000 0.000 0.000) 0.000 5.602 ( -0.000 0.000 -0.000) 0.000 6.152 ( 0.000 0.000 -0.000) 0.000 6.370 ( 0.000 0.000 -0.000) 0.000 6.929 ( -0.000 0.000 -0.000) 0.000 6.972 ( 0.000 0.000 0.000) 0.000 6.972 ( 0.000 0.000 0.000) 0.000 7.569 ( -0.000 0.000 0.000) 0.000 7.569 ( 0.000 0.000 0.000) 0.000 7.672 ( -0.000 0.000 0.000) 0.000 7.921 ( -0.000 -0.000 0.000) 0.000 8.145 ( -0.000 0.000 0.000) 0.000 8.352 ( 0.000 0.000 0.000) 0.000 8.419 ( 0.000 0.000 0.000) 0.000 8.419 ( 0.000 0.000 0.000) 0.000 8.712 ( 0.000 0.000 0.000) 0.000 8.712 ( -0.000 0.000 -0.000) 0.000 8.755 ( -0.000 0.000 -0.000) 0.000 8.838 ( -0.000 0.000 0.000) 0.000 8.838 ( 0.000 -0.000 -0.000) 0.000 8.993 ( 0.000 0.000 -0.000) 0.000 9.019 ( 0.000 0.000 0.000) 0.000 9.642 ( 0.000 0.000 0.000) 0.000 9.646 ( -0.000 0.000 -0.000) 0.000 9.700 ( 0.000 0.000 0.000) 0.000 9.700 ( 0.000 -0.000 0.000) 0.000 9.724 ( 0.000 0.000 0.000) 0.000 10.128 ( 0.000 0.000 0.000) 0.000 10.168 ( 0.000 0.000 -0.000) 0.000 10.168 ( 0.000 0.000 -0.000) 0.000 10.232 ( 0.000 0.000 0.000) 0.000 10.232 ( 0.000 -0.000 0.000) 0.000 10.867 ( 0.000 0.000 -0.000) 0.000 10.957 ( -0.000 0.000 0.000) 0.000 10.957 ( 0.000 0.000 0.000) 0.000 11.072 ( 0.000 0.000 0.000) 0.000 11.075 ( -0.000 0.000 0.000) 0.000 11.187 ( -0.000 0.000 0.000) 0.000 11.520 ( 0.000 0.000 0.000) 0.000 11.520 ( -0.000 0.000 -0.000) 0.000 11.559 ( 0.000 0.000 0.000) 0.000 11.675 ( -0.000 -0.000 -0.000) 0.000 11.675 ( 0.000 -0.000 -0.000) 0.000 11.686 ( 0.000 0.000 0.000) 0.000 11.818 ( -0.000 0.000 0.000) 0.000 11.999 ( 0.000 0.000 -0.000) 0.000 12.064 ( -0.000 0.000 0.000) 0.000 12.064 ( 0.000 -0.000 0.000) 0.000 12.318 ( 0.000 0.000 0.000) 0.000 12.389 ( -0.000 0.000 -0.000) 0.000 12.389 ( 0.000 0.000 0.000) 0.000 12.441 ( 0.000 0.000 0.000) 0.000 12.504 ( 0.000 0.000 -0.000) 0.000 12.504 ( 0.000 0.000 0.000) 0.000 12.530 ( -0.000 0.000 -0.000) 0.000 12.591 ( 0.000 0.000 -0.000) 0.000 12.683 ( 0.000 0.000 0.000) 0.000 12.757 ( 0.000 0.000 0.000) 0.000 12.819 ( 0.000 0.000 -0.000) 0.000 12.889 ( 0.000 0.000 0.000) 0.000 12.907 ( 0.000 0.000 0.000) 0.000 13.131 ( -0.000 0.000 -0.000) 0.000 13.131 ( -0.000 0.000 -0.000) 0.000 13.321 ( 0.000 0.000 -0.000) 0.000 13.635 ( -0.000 0.000 -0.000) 0.000 13.635 ( 0.000 0.000 -0.000) 0.000 13.829 ( 0.000 0.000 0.000) 0.000 13.829 ( -0.000 0.000 0.000) 0.000 13.907 ( 0.000 0.000 0.000) 0.000 13.907 ( 0.000 0.000 0.000) 0.000 13.965 ( 0.000 0.000 -0.000) 0.000 14.022 ( 0.000 0.000 -0.000) 0.000 14.149 ( 0.000 0.000 0.000) 0.000 14.258 ( -0.000 0.000 -0.000) 0.000 14.364 ( -0.000 0.000 -0.000) 0.000 14.379 ( 0.000 0.000 -0.000) 0.000 14.379 ( -0.000 0.000 0.000) 0.000 14.502 ( 0.000 0.000 -0.000) 0.000 14.647 ( 0.000 0.000 -0.000) 0.000 14.647 ( 0.000 0.000 0.000) 0.000 14.924 ( 0.000 0.000 -0.000) 0.000 15.185 ( -0.000 0.000 -0.000) 0.000 15.513 ( 0.000 0.000 0.000) 0.000 15.513 ( 0.000 0.000 0.000) 0.000 15.619 ( 0.000 -0.000 0.000) 0.000 15.619 ( -0.000 0.000 0.000) 0.000 16.056 ( -0.000 -0.000 0.000) 0.000 16.083 ( 0.000 0.000 0.000) 0.000 16.083 ( 0.000 0.000 0.000) 0.000 16.318 ( -0.000 0.000 0.000) 0.000 16.318 ( 0.000 0.000 0.000) 0.000 16.743 ( 0.000 0.000 0.000) 0.000 16.766 ( 0.000 0.000 -0.000) 0.000 17.093 ( 0.000 0.000 0.000) 0.000 17.295 ( 0.000 0.000 -0.000) 0.000 18.083 ( -0.000 0.000 0.000) 0.000 18.083 ( -0.000 0.000 -0.000) 0.000 18.185 ( -0.000 0.000 -0.000) 0.000 18.604 ( 0.000 0.000 0.000) 0.000 18.669 ( 0.000 -0.000 0.000) 0.000 18.825 ( 0.000 0.000 0.000) 0.000 18.825 ( 0.000 0.000 0.000) 0.000 18.849 ( 0.000 -0.000 -0.000) 0.000 19.153 ( 0.000 0.000 -0.000) 0.000 19.153 ( 0.000 0.000 0.000) 0.000 19.841 ( 0.000 0.000 -0.000) 0.000 20.069 ( -0.000 0.000 0.000) 0.000 20.218 ( 0.000 0.000 0.000) 0.000 20.281 ( 0.000 0.000 0.000) 0.000 20.645 ( 0.000 0.000 0.000) 0.000 21.043 ( 0.000 -0.000 -0.000) 0.000 21.043 ( 0.000 0.000 0.000) 0.000 21.205 ( 0.000 0.000 0.000) 0.000 21.205 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 34.136 0.000 0.000) 34.136 0.829 ( 39.697 0.000 0.000) 39.697 1.420 ( 66.043 0.000 0.000) 66.043 2.371 ( -16.918 0.000 0.000) 16.918 2.865 ( -17.555 0.000 0.000) 17.555 3.129 ( 9.510 0.000 0.000) 9.510 3.242 ( 16.978 0.000 0.000) 16.978 3.475 ( 1.307 0.000 0.000) 1.307 3.563 ( 3.572 0.000 0.000) 3.572 3.597 ( -0.055 0.000 0.000) 0.055 3.872 ( -2.139 0.000 0.000) 2.139 3.941 ( 4.922 0.000 0.000) 4.922 4.049 ( -4.614 0.000 0.000) 4.614 4.168 ( -3.855 0.000 0.000) 3.855 4.613 ( -4.073 0.000 0.000) 4.073 4.730 ( -10.112 0.000 0.000) 10.112 4.746 ( -5.693 0.000 0.000) 5.693 4.853 ( -17.150 0.000 0.000) 17.150 4.969 ( 5.129 0.000 0.000) 5.129 5.021 ( -4.541 0.000 0.000) 4.541 5.035 ( -1.672 0.000 0.000) 1.672 5.344 ( -4.487 0.000 0.000) 4.487 5.475 ( 6.171 0.000 0.000) 6.171 5.515 ( 5.236 0.000 0.000) 5.236 5.616 ( 1.029 0.000 0.000) 1.029 5.701 ( 5.012 0.000 0.000) 5.012 6.095 ( -3.797 0.000 0.000) 3.797 6.292 ( -6.976 0.000 0.000) 6.976 6.849 ( 0.086 0.000 0.000) 0.086 7.001 ( 2.854 0.000 0.000) 2.854 7.235 ( 13.730 0.000 0.000) 13.730 7.490 ( -8.441 0.000 0.000) 8.441 7.519 ( -6.909 0.000 0.000) 6.909 7.713 ( 3.810 0.000 0.000) 3.810 7.849 ( -2.213 0.000 0.000) 2.213 8.129 ( -1.608 0.000 0.000) 1.608 8.198 ( -16.309 0.000 0.000) 16.309 8.224 ( -6.248 0.000 0.000) 6.248 8.595 ( -1.566 0.000 0.000) 1.566 8.674 ( 12.779 0.000 0.000) 12.779 8.731 ( 1.642 0.000 0.000) 1.642 8.875 ( 3.860 0.000 0.000) 3.860 8.916 ( 7.844 0.000 0.000) 7.844 9.054 ( 7.136 0.000 0.000) 7.136 9.077 ( 11.982 0.000 0.000) 11.982 9.269 ( 17.041 0.000 0.000) 17.041 9.564 ( -7.320 0.000 0.000) 7.320 9.587 ( -4.743 0.000 0.000) 4.743 9.673 ( -7.903 0.000 0.000) 7.903 9.717 ( 2.295 0.000 0.000) 2.295 9.793 ( 4.825 0.000 0.000) 4.825 10.095 ( -6.148 0.000 0.000) 6.148 10.097 ( -6.231 0.000 0.000) 6.231 10.098 ( -0.374 0.000 0.000) 0.374 10.242 ( -0.046 0.000 0.000) 0.046 10.398 ( 10.699 0.000 0.000) 10.699 10.794 ( -4.435 0.000 0.000) 4.435 10.894 ( -4.867 0.000 0.000) 4.867 10.904 ( -5.785 0.000 0.000) 5.785 11.018 ( -5.746 0.000 0.000) 5.746 11.093 ( 0.276 0.000 0.000) 0.276 11.113 ( -6.380 0.000 0.000) 6.380 11.410 ( -7.078 0.000 0.000) 7.078 11.482 ( -2.534 0.000 0.000) 2.534 11.506 ( -4.446 0.000 0.000) 4.446 11.543 ( -4.497 0.000 0.000) 4.497 11.806 ( -0.107 0.000 0.000) 0.107 11.881 ( 9.915 0.000 0.000) 9.915 11.900 ( 5.283 0.000 0.000) 5.283 12.012 ( -1.068 0.000 0.000) 1.068 12.078 ( 1.496 0.000 0.000) 1.496 12.118 ( -2.385 0.000 0.000) 2.385 12.294 ( -2.211 0.000 0.000) 2.211 12.340 ( -3.309 0.000 0.000) 3.309 12.381 ( -5.274 0.000 0.000) 5.274 12.401 ( 1.100 0.000 0.000) 1.100 12.555 ( 0.487 0.000 0.000) 0.487 12.557 ( 4.464 0.000 0.000) 4.464 12.651 ( -2.480 0.000 0.000) 2.480 12.701 ( -12.086 0.000 0.000) 12.086 12.749 ( -3.412 0.000 0.000) 3.412 12.832 ( 12.735 0.000 0.000) 12.735 12.837 ( 4.944 0.000 0.000) 4.944 12.877 ( -2.910 0.000 0.000) 2.910 13.169 ( 0.984 0.000 0.000) 0.984 13.255 ( 8.703 0.000 0.000) 8.703 13.344 ( 4.220 0.000 0.000) 4.220 13.383 ( -2.585 0.000 0.000) 2.585 13.681 ( 3.384 0.000 0.000) 3.384 13.684 ( 4.656 0.000 0.000) 4.656 13.798 ( -3.552 0.000 0.000) 3.552 13.845 ( -8.870 0.000 0.000) 8.870 13.922 ( 1.065 0.000 0.000) 1.065 13.949 ( -6.208 0.000 0.000) 6.208 13.953 ( 4.025 0.000 0.000) 4.025 14.064 ( -5.128 0.000 0.000) 5.128 14.111 ( -1.722 0.000 0.000) 1.722 14.243 ( -1.424 0.000 0.000) 1.424 14.437 ( -1.600 0.000 0.000) 1.600 14.437 ( 4.518 0.000 0.000) 4.518 14.446 ( 6.217 0.000 0.000) 6.217 14.765 ( 10.894 0.000 0.000) 10.894 14.792 ( 11.422 0.000 0.000) 11.422 14.835 ( -7.559 0.000 0.000) 7.559 15.150 ( -2.687 0.000 0.000) 2.687 15.366 ( 3.509 0.000 0.000) 3.509 15.491 ( -6.389 0.000 0.000) 6.389 15.601 ( 3.672 0.000 0.000) 3.672 15.606 ( 1.289 0.000 0.000) 1.289 15.636 ( 7.274 0.000 0.000) 7.274 16.052 ( -3.140 0.000 0.000) 3.140 16.092 ( 2.739 0.000 0.000) 2.739 16.170 ( -4.565 0.000 0.000) 4.565 16.282 ( -3.156 0.000 0.000) 3.156 16.761 ( 0.030 0.000 0.000) 0.030 16.788 ( 3.918 0.000 0.000) 3.918 17.067 ( -2.473 0.000 0.000) 2.473 17.163 ( -10.701 0.000 0.000) 10.701 18.129 ( 4.121 0.000 0.000) 4.121 18.189 ( 8.337 0.000 0.000) 8.337 18.264 ( 7.172 0.000 0.000) 7.172 18.562 ( -6.206 0.000 0.000) 6.206 18.578 ( -2.899 0.000 0.000) 2.899 18.636 ( -0.188 0.000 0.000) 0.188 18.853 ( 1.845 0.000 0.000) 1.845 18.881 ( 2.861 0.000 0.000) 2.861 19.114 ( -3.581 0.000 0.000) 3.581 19.124 ( -2.701 0.000 0.000) 2.701 19.663 ( 1.706 0.000 0.000) 1.706 19.815 ( -2.246 0.000 0.000) 2.246 20.076 ( 0.723 0.000 0.000) 0.723 20.196 ( -2.018 0.000 0.000) 2.018 20.316 ( 3.205 0.000 0.000) 3.205 20.602 ( -3.772 0.000 0.000) 3.772 21.055 ( 1.185 0.000 0.000) 1.185 21.187 ( -1.656 0.000 0.000) 1.656 21.270 ( 5.602 0.000 0.000) 5.602 21.641 ( -3.339 0.000 0.000) 3.339 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( 29.786 0.000 0.000) 29.786 1.626 ( 36.734 0.000 0.000) 36.734 1.948 ( -23.729 0.000 0.000) 23.729 2.292 ( -21.316 0.000 0.000) 21.316 2.752 ( 43.521 0.000 0.000) 43.521 3.285 ( -0.317 0.000 0.000) 0.317 3.515 ( 2.424 0.000 0.000) 2.424 3.563 ( -0.258 0.000 0.000) 0.258 3.617 ( 14.771 0.000 0.000) 14.771 3.643 ( 4.873 0.000 0.000) 4.873 3.811 ( -5.449 0.000 0.000) 5.449 3.897 ( -10.390 0.000 0.000) 10.390 4.059 ( -5.103 0.000 0.000) 5.103 4.123 ( 12.665 0.000 0.000) 12.665 4.204 ( -26.364 0.000 0.000) 26.364 4.438 ( -16.383 0.000 0.000) 16.383 4.675 ( -1.197 0.000 0.000) 1.197 4.679 ( -1.476 0.000 0.000) 1.476 4.975 ( -0.185 0.000 0.000) 0.185 4.996 ( -1.766 0.000 0.000) 1.766 5.090 ( 6.429 0.000 0.000) 6.429 5.226 ( -6.445 0.000 0.000) 6.445 5.582 ( 3.737 0.000 0.000) 3.737 5.626 ( -0.570 0.000 0.000) 0.570 5.647 ( 6.686 0.000 0.000) 6.686 5.746 ( -1.652 0.000 0.000) 1.652 6.056 ( 0.682 0.000 0.000) 0.682 6.134 ( -6.721 0.000 0.000) 6.721 6.975 ( 11.439 0.000 0.000) 11.439 7.096 ( 6.513 0.000 0.000) 6.513 7.269 ( -15.263 0.000 0.000) 15.263 7.274 ( -10.482 0.000 0.000) 10.482 7.536 ( 15.126 0.000 0.000) 15.126 7.812 ( 4.856 0.000 0.000) 4.856 7.858 ( 0.866 0.000 0.000) 0.866 7.858 ( -16.068 0.000 0.000) 16.068 8.086 ( -1.899 0.000 0.000) 1.899 8.104 ( -4.380 0.000 0.000) 4.380 8.712 ( 10.301 0.000 0.000) 10.301 8.769 ( 1.758 0.000 0.000) 1.758 8.790 ( 0.465 0.000 0.000) 0.465 8.894 ( -4.405 0.000 0.000) 4.405 9.150 ( 11.752 0.000 0.000) 11.752 9.294 ( 8.993 0.000 0.000) 8.993 9.341 ( 19.717 0.000 0.000) 19.717 9.377 ( -10.252 0.000 0.000) 10.252 9.461 ( -7.344 0.000 0.000) 7.344 9.543 ( 6.185 0.000 0.000) 6.185 9.560 ( -0.801 0.000 0.000) 0.801 9.728 ( -13.030 0.000 0.000) 13.030 9.806 ( 4.758 0.000 0.000) 4.758 9.945 ( -7.663 0.000 0.000) 7.663 9.998 ( -0.181 0.000 0.000) 0.181 10.071 ( -3.464 0.000 0.000) 3.464 10.328 ( 12.188 0.000 0.000) 12.188 10.619 ( 9.771 0.000 0.000) 9.771 10.663 ( -16.745 0.000 0.000) 16.745 10.779 ( -6.124 0.000 0.000) 6.124 10.784 ( 3.435 0.000 0.000) 3.435 10.888 ( -5.834 0.000 0.000) 5.834 10.990 ( -3.126 0.000 0.000) 3.126 11.032 ( -5.359 0.000 0.000) 5.359 11.339 ( 0.902 0.000 0.000) 0.902 11.406 ( -4.629 0.000 0.000) 4.629 11.456 ( 0.138 0.000 0.000) 0.138 11.480 ( -2.017 0.000 0.000) 2.017 11.819 ( 1.995 0.000 0.000) 1.995 11.899 ( -5.278 0.000 0.000) 5.278 12.020 ( 3.743 0.000 0.000) 3.743 12.074 ( 8.554 0.000 0.000) 8.554 12.079 ( -1.890 0.000 0.000) 1.890 12.133 ( 3.877 0.000 0.000) 3.877 12.226 ( -4.384 0.000 0.000) 4.384 12.240 ( -7.729 0.000 0.000) 7.729 12.404 ( 6.408 0.000 0.000) 6.408 12.435 ( 2.254 0.000 0.000) 2.254 12.511 ( -5.828 0.000 0.000) 5.828 12.520 ( -3.838 0.000 0.000) 3.838 12.615 ( -0.307 0.000 0.000) 0.307 12.656 ( -4.171 0.000 0.000) 4.171 12.670 ( 6.056 0.000 0.000) 6.056 12.791 ( -5.263 0.000 0.000) 5.263 12.983 ( 7.592 0.000 0.000) 7.592 13.076 ( 10.536 0.000 0.000) 10.536 13.120 ( -4.598 0.000 0.000) 4.598 13.277 ( -7.765 0.000 0.000) 7.765 13.452 ( 10.036 0.000 0.000) 10.036 13.492 ( 8.210 0.000 0.000) 8.210 13.658 ( -9.344 0.000 0.000) 9.344 13.661 ( -8.438 0.000 0.000) 8.438 13.754 ( 3.673 0.000 0.000) 3.673 13.831 ( 9.240 0.000 0.000) 9.240 13.835 ( -4.318 0.000 0.000) 4.318 13.946 ( 1.350 0.000 0.000) 1.350 13.985 ( -2.647 0.000 0.000) 2.647 14.017 ( -7.354 0.000 0.000) 7.354 14.052 ( 5.178 0.000 0.000) 5.178 14.163 ( -5.451 0.000 0.000) 5.451 14.494 ( 6.388 0.000 0.000) 6.388 14.525 ( 3.209 0.000 0.000) 3.209 14.543 ( 2.021 0.000 0.000) 2.021 14.658 ( -8.787 0.000 0.000) 8.787 14.963 ( 7.568 0.000 0.000) 7.568 15.047 ( 12.487 0.000 0.000) 12.487 15.081 ( -4.194 0.000 0.000) 4.194 15.294 ( -11.203 0.000 0.000) 11.203 15.469 ( 5.808 0.000 0.000) 5.808 15.571 ( -3.479 0.000 0.000) 3.479 15.754 ( 9.412 0.000 0.000) 9.412 15.842 ( 10.279 0.000 0.000) 10.279 15.941 ( -7.692 0.000 0.000) 7.692 16.036 ( -8.157 0.000 0.000) 8.157 16.149 ( 2.718 0.000 0.000) 2.718 16.210 ( -3.342 0.000 0.000) 3.342 16.792 ( 3.747 0.000 0.000) 3.747 16.889 ( 5.411 0.000 0.000) 5.411 16.934 ( -9.692 0.000 0.000) 9.692 16.996 ( -4.607 0.000 0.000) 4.607 18.245 ( 6.872 0.000 0.000) 6.872 18.363 ( 7.713 0.000 0.000) 7.713 18.403 ( -8.163 0.000 0.000) 8.163 18.445 ( 9.227 0.000 0.000) 9.227 18.496 ( -5.101 0.000 0.000) 5.101 18.599 ( -4.713 0.000 0.000) 4.713 18.910 ( 4.160 0.000 0.000) 4.160 18.957 ( 4.249 0.000 0.000) 4.249 19.016 ( -5.493 0.000 0.000) 5.493 19.049 ( -4.336 0.000 0.000) 4.336 19.709 ( 2.506 0.000 0.000) 2.506 19.762 ( -2.651 0.000 0.000) 2.651 20.101 ( 1.675 0.000 0.000) 1.675 20.145 ( -2.543 0.000 0.000) 2.543 20.402 ( 4.888 0.000 0.000) 4.888 20.507 ( -5.053 0.000 0.000) 5.053 21.091 ( 2.237 0.000 0.000) 2.237 21.142 ( -2.520 0.000 0.000) 2.520 21.407 ( 7.032 0.000 0.000) 7.032 21.543 ( -5.900 0.000 0.000) 5.900 ======================= Grid point 6 (4/36) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 26.278 26.278 0.000) 37.162 1.138 ( 25.613 25.613 0.000) 36.223 1.909 ( 42.540 42.540 0.000) 60.161 2.398 ( -2.045 -2.045 0.000) 2.892 2.781 ( -9.740 -9.740 0.000) 13.774 3.028 ( 1.377 1.377 0.000) 1.948 3.370 ( -6.234 -6.234 0.000) 8.816 3.468 ( 12.893 12.893 0.000) 18.233 3.535 ( -5.378 -5.378 0.000) 7.605 3.610 ( 3.635 3.635 0.000) 5.141 3.927 ( 2.805 2.805 0.000) 3.967 3.938 ( -8.298 -8.298 0.000) 11.735 3.940 ( 2.259 2.259 0.000) 3.195 4.207 ( 1.537 1.537 0.000) 2.173 4.582 ( -4.597 -4.597 0.000) 6.501 4.654 ( -5.564 -5.564 0.000) 7.869 4.775 ( -2.642 -2.642 0.000) 3.736 4.818 ( -5.040 -5.040 0.000) 7.128 4.846 ( -6.443 -6.443 0.000) 9.111 4.884 ( -7.513 -7.513 0.000) 10.626 5.117 ( 2.100 2.100 0.000) 2.969 5.335 ( -2.380 -2.380 0.000) 3.365 5.388 ( 0.114 0.114 0.000) 0.161 5.459 ( -1.650 -1.650 0.000) 2.334 5.675 ( 3.574 3.574 0.000) 5.055 5.832 ( 3.997 3.997 0.000) 5.652 6.046 ( -3.440 -3.440 0.000) 4.864 6.216 ( -6.646 -6.646 0.000) 9.399 6.936 ( 7.988 7.988 0.000) 11.296 6.956 ( -0.665 -0.665 0.000) 0.941 7.244 ( -11.327 -11.327 0.000) 16.019 7.369 ( 10.437 10.437 0.000) 14.760 7.741 ( 6.239 6.239 0.000) 8.823 7.764 ( -5.042 -5.042 0.000) 7.130 7.767 ( 4.938 4.938 0.000) 6.983 8.134 ( -0.079 -0.079 0.000) 0.111 8.141 ( -3.152 -3.152 0.000) 4.458 8.393 ( 0.090 0.090 0.000) 0.127 8.495 ( -2.727 -2.727 0.000) 3.856 8.570 ( 0.617 0.617 0.000) 0.872 8.725 ( -0.701 -0.701 0.000) 0.992 8.899 ( 2.529 2.529 0.000) 3.576 8.990 ( 0.213 0.213 0.000) 0.302 9.001 ( 8.140 8.140 0.000) 11.512 9.214 ( 8.882 8.882 0.000) 12.560 9.431 ( -8.160 -8.160 0.000) 11.540 9.493 ( 13.947 13.947 0.000) 19.724 9.639 ( -0.126 -0.126 0.000) 0.178 9.667 ( -0.880 -0.880 0.000) 1.245 9.773 ( -1.641 -1.641 0.000) 2.320 9.790 ( 1.852 1.852 0.000) 2.619 9.970 ( -8.301 -8.301 0.000) 11.740 10.018 ( -2.393 -2.393 0.000) 3.384 10.073 ( -4.308 -4.308 0.000) 6.092 10.166 ( -7.471 -7.471 0.000) 10.566 10.464 ( 9.048 9.048 0.000) 12.796 10.779 ( 0.244 0.244 0.000) 0.346 10.781 ( -9.282 -9.282 0.000) 13.127 10.920 ( -1.118 -1.118 0.000) 1.582 10.984 ( -2.907 -2.907 0.000) 4.112 11.079 ( -1.180 -1.180 0.000) 1.669 11.097 ( -2.634 -2.634 0.000) 3.724 11.368 ( -4.470 -4.470 0.000) 6.322 11.425 ( -2.551 -2.551 0.000) 3.608 11.439 ( -4.721 -4.721 0.000) 6.676 11.449 ( -4.925 -4.925 0.000) 6.965 11.889 ( 2.842 2.842 0.000) 4.019 11.947 ( 6.203 6.203 0.000) 8.772 11.970 ( 4.238 4.238 0.000) 5.993 11.987 ( -2.142 -2.142 0.000) 3.030 11.999 ( -1.147 -1.147 0.000) 1.622 12.165 ( -0.142 -0.142 0.000) 0.201 12.303 ( 1.244 1.244 0.000) 1.760 12.309 ( -5.744 -5.744 0.000) 8.124 12.356 ( -0.838 -0.838 0.000) 1.185 12.420 ( 0.924 0.924 0.000) 1.306 12.532 ( 1.656 1.656 0.000) 2.341 12.555 ( -1.039 -1.039 0.000) 1.470 12.607 ( -7.116 -7.116 0.000) 10.064 12.632 ( -1.430 -1.430 0.000) 2.022 12.757 ( -2.812 -2.812 0.000) 3.977 12.841 ( 1.267 1.267 0.000) 1.792 12.875 ( 2.026 2.026 0.000) 2.865 12.952 ( 7.815 7.815 0.000) 11.052 13.183 ( 0.536 0.536 0.000) 0.758 13.313 ( 0.371 0.371 0.000) 0.525 13.337 ( 6.331 6.331 0.000) 8.953 13.390 ( -0.449 -0.449 0.000) 0.635 13.590 ( -7.849 -7.849 0.000) 11.100 13.648 ( 1.086 1.086 0.000) 1.535 13.736 ( 2.599 2.599 0.000) 3.675 13.796 ( -7.916 -7.916 0.000) 11.195 13.855 ( -6.969 -6.969 0.000) 9.855 13.914 ( 2.559 2.559 0.000) 3.619 14.139 ( 10.136 10.136 0.000) 14.334 14.186 ( 3.351 3.351 0.000) 4.740 14.258 ( 0.757 0.757 0.000) 1.070 14.307 ( 8.128 8.128 0.000) 11.494 14.330 ( -4.507 -4.507 0.000) 6.374 14.436 ( 1.258 1.258 0.000) 1.780 14.494 ( 4.011 4.011 0.000) 5.672 14.767 ( -5.995 -5.995 0.000) 8.478 14.832 ( 7.160 7.160 0.000) 10.126 14.860 ( 5.562 5.562 0.000) 7.866 15.115 ( -2.491 -2.491 0.000) 3.523 15.337 ( 0.589 0.589 0.000) 0.834 15.455 ( -6.977 -6.977 0.000) 9.867 15.551 ( -1.658 -1.658 0.000) 2.345 15.622 ( 4.022 4.022 0.000) 5.687 15.747 ( 7.732 7.732 0.000) 10.935 16.033 ( -3.296 -3.296 0.000) 4.662 16.118 ( 2.011 2.011 0.000) 2.843 16.177 ( -1.560 -1.560 0.000) 2.206 16.235 ( -2.489 -2.489 0.000) 3.520 16.776 ( 0.427 0.427 0.000) 0.603 16.819 ( 2.972 2.972 0.000) 4.203 17.046 ( -2.042 -2.042 0.000) 2.888 17.079 ( -7.374 -7.374 0.000) 10.428 18.122 ( 1.882 1.882 0.000) 2.662 18.247 ( 5.159 5.159 0.000) 7.295 18.393 ( 9.194 9.194 0.000) 13.002 18.430 ( -4.597 -4.597 0.000) 6.501 18.572 ( -2.106 -2.106 0.000) 2.978 18.717 ( 1.819 1.819 0.000) 2.572 18.801 ( 0.294 0.294 0.000) 0.416 18.933 ( 0.228 0.228 0.000) 0.322 19.051 ( -4.645 -4.645 0.000) 6.569 19.113 ( -2.325 -2.325 0.000) 3.288 19.664 ( 0.712 0.712 0.000) 1.007 19.788 ( -2.306 -2.306 0.000) 3.261 20.081 ( 0.511 0.511 0.000) 0.723 20.177 ( -1.688 -1.688 0.000) 2.387 20.314 ( 1.406 1.406 0.000) 1.988 20.559 ( -3.698 -3.698 0.000) 5.229 21.079 ( 1.588 1.588 0.000) 2.246 21.189 ( -0.692 -0.692 0.000) 0.979 21.324 ( 5.360 5.360 0.000) 7.580 21.654 ( -0.968 -0.968 0.000) 1.368 ======================= Grid point 7 (5/36) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( 22.974 20.590 0.000) 30.850 1.721 ( 26.015 10.629 0.000) 28.103 2.193 ( -13.510 18.483 0.000) 22.895 2.397 ( -22.219 7.829 0.000) 23.558 2.892 ( 41.161 14.470 0.000) 43.630 3.223 ( 10.664 -5.164 0.000) 11.849 3.349 ( 4.207 -12.273 0.000) 12.974 3.405 ( -5.581 -12.593 0.000) 13.774 3.633 ( -2.818 -6.011 0.000) 6.639 3.669 ( 4.482 5.975 0.000) 7.469 3.769 ( -5.097 -3.205 0.000) 6.021 3.856 ( -11.700 2.620 0.000) 11.990 4.122 ( 12.219 -0.416 0.000) 12.226 4.197 ( -1.867 7.335 0.000) 7.569 4.286 ( -15.671 5.410 0.000) 16.579 4.440 ( -15.218 -0.873 0.000) 15.243 4.659 ( -1.408 -0.836 0.000) 1.637 4.674 ( -2.725 -0.678 0.000) 2.808 4.846 ( 1.760 -10.211 0.000) 10.362 4.868 ( -0.472 -11.333 0.000) 11.342 5.151 ( 2.838 3.423 0.000) 4.447 5.241 ( -5.277 0.867 0.000) 5.348 5.447 ( 3.035 -6.584 0.000) 7.249 5.470 ( 0.793 -7.032 0.000) 7.077 5.751 ( 4.150 3.354 0.000) 5.336 5.835 ( -2.854 2.983 0.000) 4.128 6.006 ( 0.217 -3.864 0.000) 3.871 6.070 ( -6.002 -5.383 0.000) 8.062 6.955 ( 2.305 -1.590 0.000) 2.800 7.051 ( -7.059 -7.495 0.000) 10.296 7.213 ( 15.847 10.122 0.000) 18.804 7.537 ( -14.118 8.256 0.000) 16.355 7.611 ( 12.310 7.553 0.000) 14.442 7.815 ( -3.773 3.406 0.000) 5.083 7.894 ( 6.442 7.188 0.000) 9.652 8.013 ( -6.923 8.783 0.000) 11.183 8.123 ( -0.308 3.174 0.000) 3.189 8.189 ( -8.021 8.363 0.000) 11.588 8.573 ( 7.932 -7.407 0.000) 10.852 8.695 ( -2.879 -5.408 0.000) 6.127 8.820 ( 9.312 -7.189 0.000) 11.764 8.922 ( -1.950 0.714 0.000) 2.077 9.046 ( 9.685 -6.252 0.000) 11.527 9.250 ( 13.758 1.001 0.000) 13.794 9.260 ( -8.286 -9.493 0.000) 12.600 9.391 ( 7.725 6.837 0.000) 10.316 9.536 ( -6.654 5.215 0.000) 8.454 9.555 ( -12.785 -1.207 0.000) 12.842 9.684 ( 1.315 6.382 0.000) 6.516 9.722 ( -4.750 -1.421 0.000) 4.958 9.777 ( 1.216 -1.843 0.000) 2.208 9.838 ( -2.233 -6.944 0.000) 7.295 9.978 ( -2.318 -2.469 0.000) 3.387 9.996 ( -1.001 -3.677 0.000) 3.811 10.200 ( 12.272 -11.684 0.000) 16.944 10.513 ( -15.639 -12.079 0.000) 19.761 10.697 ( 11.440 7.403 0.000) 13.626 10.826 ( 3.579 3.485 0.000) 4.995 10.860 ( -4.215 4.970 0.000) 6.517 10.911 ( -4.310 1.660 0.000) 4.618 11.011 ( -3.583 1.182 0.000) 3.773 11.026 ( -3.981 -0.936 0.000) 4.090 11.298 ( -0.502 -3.414 0.000) 3.450 11.343 ( -3.996 -5.035 0.000) 6.428 11.392 ( -0.935 -4.856 0.000) 4.945 11.394 ( -0.872 -3.308 0.000) 3.421 11.906 ( 0.979 4.884 0.000) 4.981 11.953 ( -2.925 3.148 0.000) 4.297 11.991 ( 2.169 -4.518 0.000) 5.012 12.021 ( 0.192 -0.664 0.000) 0.692 12.114 ( 7.646 3.343 0.000) 8.345 12.155 ( 0.096 -0.061 0.000) 0.113 12.187 ( -4.355 -3.422 0.000) 5.539 12.267 ( -6.031 2.889 0.000) 6.687 12.384 ( 4.500 -2.087 0.000) 4.960 12.432 ( 0.270 -0.777 0.000) 0.823 12.486 ( -2.969 -1.275 0.000) 3.231 12.504 ( -3.529 -1.196 0.000) 3.726 12.614 ( 1.227 -0.568 0.000) 1.352 12.647 ( 6.566 -1.628 0.000) 6.765 12.669 ( -4.205 -0.161 0.000) 4.208 12.781 ( -5.292 -1.135 0.000) 5.413 13.007 ( 7.189 2.382 0.000) 7.574 13.120 ( 8.507 2.683 0.000) 8.920 13.133 ( -4.689 0.629 0.000) 4.731 13.299 ( -8.019 1.419 0.000) 8.143 13.401 ( 5.990 -4.882 0.000) 7.728 13.478 ( 6.640 1.398 0.000) 6.786 13.488 ( -2.880 -10.769 0.000) 11.147 13.635 ( -8.274 -5.118 0.000) 9.729 13.684 ( 1.548 -0.520 0.000) 1.633 13.730 ( -3.707 -1.129 0.000) 3.875 13.855 ( 9.457 2.326 0.000) 9.739 14.004 ( 5.778 6.864 0.000) 8.972 14.078 ( -10.874 5.741 0.000) 12.297 14.135 ( -6.207 8.588 0.000) 10.597 14.295 ( 4.964 12.167 0.000) 13.141 14.349 ( -0.125 3.482 0.000) 3.485 14.443 ( 5.932 2.937 0.000) 6.619 14.533 ( 5.650 0.028 0.000) 5.650 14.547 ( -1.280 0.400 0.000) 1.341 14.629 ( -5.671 -1.712 0.000) 5.924 14.969 ( 5.429 0.994 0.000) 5.519 15.040 ( 10.653 -1.171 0.000) 10.717 15.058 ( -3.257 -1.555 0.000) 3.610 15.262 ( -10.519 -4.621 0.000) 11.489 15.404 ( 4.880 -3.232 0.000) 5.853 15.497 ( -3.590 -3.692 0.000) 5.150 15.754 ( 7.704 -0.407 0.000) 7.714 15.917 ( -7.404 -2.939 0.000) 7.966 15.926 ( 8.841 6.654 0.000) 11.065 16.086 ( -6.280 3.607 0.000) 7.243 16.159 ( 1.929 0.748 0.000) 2.069 16.199 ( -1.811 -0.898 0.000) 2.021 16.798 ( 2.676 -0.041 0.000) 2.676 16.899 ( 4.360 0.900 0.000) 4.452 16.908 ( -7.710 -2.707 0.000) 8.171 16.986 ( -3.751 -0.948 0.000) 3.869 18.208 ( 5.617 -1.351 0.000) 5.777 18.330 ( -5.656 -3.738 0.000) 6.780 18.388 ( 7.669 4.349 0.000) 8.816 18.522 ( -4.274 2.537 0.000) 4.970 18.575 ( 7.540 7.992 0.000) 10.987 18.679 ( -2.851 4.959 0.000) 5.720 18.879 ( 3.110 -2.581 0.000) 4.042 18.926 ( 2.340 -3.417 0.000) 4.141 18.945 ( -4.832 -5.298 0.000) 7.171 19.030 ( -5.299 -2.974 0.000) 6.076 19.693 ( 1.876 -0.949 0.000) 2.102 19.737 ( -2.354 -1.976 0.000) 3.074 20.099 ( 1.297 -0.065 0.000) 1.298 20.135 ( -2.078 -0.894 0.000) 2.262 20.375 ( 4.092 -1.440 0.000) 4.338 20.469 ( -4.668 -3.022 0.000) 5.561 21.116 ( 1.979 1.631 0.000) 2.565 21.158 ( -1.993 0.797 0.000) 2.147 21.459 ( 6.909 4.625 0.000) 8.314 21.587 ( -5.060 2.875 0.000) 5.820 ======================= Grid point 12 (6/36) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.020 ( 14.847 14.847 0.000) 20.996 2.057 ( 14.309 14.309 0.000) 20.236 2.471 ( 3.217 3.217 0.000) 4.550 2.480 ( -1.404 -1.404 0.000) 1.986 3.084 ( -2.251 -2.251 0.000) 3.183 3.135 ( -2.927 -2.927 0.000) 4.140 3.210 ( -1.095 -1.095 0.000) 1.548 3.406 ( -11.668 -11.668 0.000) 16.501 3.427 ( 25.946 25.946 0.000) 36.693 3.766 ( 2.054 2.054 0.000) 2.905 3.775 ( 0.903 0.903 0.000) 1.276 3.922 ( -6.709 -6.709 0.000) 9.488 4.055 ( 0.853 0.853 0.000) 1.206 4.298 ( 2.071 2.071 0.000) 2.929 4.306 ( -12.948 -12.948 0.000) 18.311 4.323 ( -1.268 -1.268 0.000) 1.793 4.625 ( -2.180 -2.180 0.000) 3.083 4.642 ( -2.789 -2.789 0.000) 3.944 4.688 ( -0.657 -0.657 0.000) 0.929 4.704 ( -1.814 -1.814 0.000) 2.566 5.194 ( 1.142 1.142 0.000) 1.615 5.229 ( -2.006 -2.006 0.000) 2.836 5.385 ( -0.176 -0.176 0.000) 0.249 5.392 ( -0.900 -0.900 0.000) 1.272 5.793 ( 1.513 1.513 0.000) 2.140 5.835 ( -2.071 -2.071 0.000) 2.928 5.944 ( -1.365 -1.365 0.000) 1.931 5.964 ( -3.540 -3.540 0.000) 5.006 6.929 ( -0.460 -0.460 0.000) 0.650 6.950 ( -2.704 -2.704 0.000) 3.824 7.430 ( 9.005 9.005 0.000) 12.734 7.559 ( -3.497 -3.497 0.000) 4.945 7.833 ( 11.707 11.707 0.000) 16.556 7.934 ( 2.955 2.955 0.000) 4.179 8.062 ( 7.794 7.794 0.000) 11.023 8.150 ( 1.491 1.491 0.000) 2.109 8.212 ( 6.409 6.409 0.000) 9.064 8.420 ( 1.303 1.303 0.000) 1.843 8.496 ( 0.466 0.466 0.000) 0.659 8.536 ( -1.116 -1.116 0.000) 1.579 8.578 ( -5.651 -5.651 0.000) 7.992 8.837 ( -11.909 -11.909 0.000) 16.842 8.998 ( 0.227 0.227 0.000) 0.321 9.060 ( -6.620 -6.620 0.000) 9.362 9.341 ( 4.456 4.456 0.000) 6.301 9.439 ( -6.806 -6.806 0.000) 9.625 9.530 ( 6.155 6.155 0.000) 8.705 9.640 ( -0.268 -0.268 0.000) 0.379 9.654 ( 0.116 0.116 0.000) 0.164 9.727 ( 1.885 1.885 0.000) 2.665 9.746 ( -3.575 -3.575 0.000) 5.056 9.830 ( 0.114 0.114 0.000) 0.162 9.959 ( 1.180 1.180 0.000) 1.669 9.975 ( -0.018 -0.018 0.000) 0.026 9.989 ( -0.172 -0.172 0.000) 0.243 10.220 ( -14.915 -14.915 0.000) 21.093 10.858 ( 6.620 6.620 0.000) 9.362 10.903 ( 3.362 3.362 0.000) 4.755 10.931 ( -0.364 -0.364 0.000) 0.514 10.938 ( 1.853 1.853 0.000) 2.620 10.984 ( -2.278 -2.278 0.000) 3.221 11.004 ( -1.967 -1.967 0.000) 2.782 11.235 ( -1.611 -1.611 0.000) 2.278 11.250 ( -2.980 -2.980 0.000) 4.215 11.348 ( 0.439 0.439 0.000) 0.621 11.366 ( -0.479 -0.479 0.000) 0.677 11.914 ( -0.403 -0.403 0.000) 0.570 11.961 ( -3.960 -3.960 0.000) 5.600 11.987 ( 1.524 1.524 0.000) 2.156 11.996 ( 0.672 0.672 0.000) 0.951 12.139 ( -0.735 -0.735 0.000) 1.040 12.139 ( -0.992 -0.992 0.000) 1.403 12.214 ( 5.298 5.298 0.000) 7.492 12.297 ( -1.618 -1.618 0.000) 2.289 12.350 ( -0.092 -0.092 0.000) 0.130 12.388 ( -2.953 -2.953 0.000) 4.177 12.477 ( 0.288 0.288 0.000) 0.408 12.486 ( -0.529 -0.529 0.000) 0.748 12.606 ( 0.643 0.643 0.000) 0.910 12.634 ( 1.578 1.578 0.000) 2.232 12.636 ( -2.142 -2.142 0.000) 3.030 12.719 ( -4.844 -4.844 0.000) 6.851 13.072 ( 3.370 3.370 0.000) 4.766 13.124 ( -1.392 -1.392 0.000) 1.969 13.172 ( 2.883 2.883 0.000) 4.077 13.256 ( -5.123 -5.123 0.000) 7.245 13.373 ( 0.848 0.848 0.000) 1.200 13.380 ( 0.004 0.004 0.000) 0.006 13.496 ( 0.801 0.801 0.000) 1.133 13.540 ( -3.625 -3.625 0.000) 5.127 13.721 ( 1.790 1.790 0.000) 2.532 13.733 ( 0.287 0.287 0.000) 0.406 13.954 ( 7.841 7.841 0.000) 11.089 14.121 ( -4.196 -4.196 0.000) 5.934 14.189 ( 9.967 9.967 0.000) 14.095 14.252 ( 0.364 0.364 0.000) 0.515 14.347 ( 1.999 1.999 0.000) 2.826 14.348 ( -4.807 -4.807 0.000) 6.799 14.437 ( 0.338 0.338 0.000) 0.478 14.546 ( -3.301 -3.301 0.000) 4.669 14.653 ( 5.247 5.247 0.000) 7.421 14.659 ( 3.820 3.820 0.000) 5.403 15.008 ( 1.517 1.517 0.000) 2.146 15.027 ( 2.029 2.029 0.000) 2.870 15.031 ( -1.127 -1.127 0.000) 1.594 15.124 ( -6.693 -6.693 0.000) 9.466 15.390 ( 1.418 1.418 0.000) 2.006 15.439 ( -2.757 -2.757 0.000) 3.899 15.771 ( 2.350 2.350 0.000) 3.324 15.840 ( -3.911 -3.911 0.000) 5.531 16.058 ( 5.247 5.247 0.000) 7.420 16.123 ( -0.779 -0.779 0.000) 1.102 16.173 ( 0.585 0.585 0.000) 0.828 16.183 ( -0.432 -0.432 0.000) 0.611 16.791 ( 0.194 0.194 0.000) 0.275 16.833 ( -3.656 -3.656 0.000) 5.171 16.926 ( 1.586 1.586 0.000) 2.243 16.959 ( -1.542 -1.542 0.000) 2.181 18.224 ( 2.359 2.359 0.000) 3.336 18.276 ( -2.243 -2.243 0.000) 3.173 18.522 ( 7.494 7.494 0.000) 10.597 18.590 ( 2.575 2.575 0.000) 3.642 18.714 ( 4.798 4.798 0.000) 6.786 18.766 ( 0.579 0.579 0.000) 0.818 18.815 ( -0.103 -0.103 0.000) 0.145 18.833 ( -4.371 -4.371 0.000) 6.181 18.840 ( -3.401 -3.401 0.000) 4.810 18.926 ( -6.442 -6.442 0.000) 9.111 19.685 ( 0.246 0.246 0.000) 0.348 19.701 ( -1.261 -1.261 0.000) 1.783 20.101 ( 0.319 0.319 0.000) 0.451 20.114 ( -0.943 -0.943 0.000) 1.334 20.370 ( 0.918 0.918 0.000) 1.298 20.408 ( -2.575 -2.575 0.000) 3.641 21.144 ( 1.071 1.071 0.000) 1.514 21.161 ( -0.491 -0.491 0.000) 0.694 21.561 ( 4.304 4.304 0.000) 6.086 21.615 ( -0.639 -0.639 0.000) 0.904 ======================= Grid point 25 (7/36) ======================= q-point: ( 0.00 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 0.000 0.000 41.942) 41.942 0.842 ( 0.000 0.000 41.942) 41.942 1.309 ( 0.000 0.000 62.963) 62.963 2.621 ( 0.000 0.000 3.187) 3.187 2.992 ( -0.000 0.000 -6.977) 6.977 3.031 ( 0.000 0.000 1.412) 1.412 3.031 ( 0.000 0.000 1.412) 1.412 3.434 ( 0.000 0.000 -2.531) 2.531 3.434 ( 0.000 -0.000 -2.531) 2.531 3.597 ( 0.000 0.000 0.581) 0.581 3.900 ( 0.000 0.000 0.066) 0.066 3.900 ( 0.000 0.000 0.066) 0.066 4.112 ( 0.000 0.000 1.619) 1.619 4.221 ( -0.000 -0.000 1.457) 1.457 4.505 ( -0.000 -0.000 -14.334) 14.334 4.777 ( 0.000 -0.000 -4.511) 4.511 4.777 ( 0.000 0.000 -4.511) 4.511 4.976 ( 0.000 0.000 6.350) 6.350 5.034 ( -0.000 0.000 -6.166) 6.166 5.070 ( -0.000 -0.000 1.389) 1.389 5.070 ( 0.000 0.000 1.389) 1.389 5.351 ( 0.000 0.000 -3.586) 3.586 5.487 ( 0.000 0.000 9.398) 9.398 5.487 ( 0.000 -0.000 9.398) 9.398 5.787 ( 0.000 0.000 16.888) 16.888 5.828 ( -0.000 -0.000 9.264) 9.264 6.217 ( 0.000 0.000 6.267) 6.267 6.421 ( 0.000 -0.000 4.918) 4.918 6.942 ( -0.000 -0.000 3.933) 3.933 6.995 ( 0.000 0.000 2.362) 2.362 6.995 ( 0.000 0.000 2.362) 2.362 7.607 ( 0.000 0.000 -5.871) 5.871 7.696 ( -0.000 -0.000 12.971) 12.971 7.696 ( -0.000 -0.000 12.971) 12.971 7.917 ( 0.000 0.000 0.078) 0.078 8.219 ( 0.000 0.000 7.460) 7.460 8.383 ( 0.000 0.000 -6.401) 6.401 8.383 ( 0.000 0.000 -6.401) 6.401 8.407 ( 0.000 0.000 4.798) 4.798 8.489 ( 0.000 0.000 -8.833) 8.833 8.489 ( 0.000 0.000 -8.833) 8.833 8.881 ( 0.000 0.000 9.601) 9.601 8.947 ( 0.000 0.000 -3.052) 3.052 9.105 ( -0.000 -0.000 15.500) 15.500 9.105 ( 0.000 0.000 15.500) 15.500 9.368 ( 0.000 0.000 9.906) 9.906 9.642 ( 0.000 0.000 -6.026) 6.026 9.642 ( -0.000 0.000 -6.026) 6.026 9.734 ( 0.000 -0.000 9.883) 9.883 9.756 ( 0.000 0.000 3.018) 3.018 9.842 ( -0.000 -0.000 17.681) 17.681 9.904 ( -0.000 -0.000 -11.792) 11.792 9.904 ( 0.000 0.000 -11.792) 11.792 10.048 ( 0.000 0.000 -8.099) 8.099 10.531 ( 0.000 0.000 15.953) 15.953 10.531 ( 0.000 0.000 15.953) 15.953 10.834 ( 0.000 0.000 -3.089) 3.089 10.950 ( 0.000 0.000 -0.801) 0.801 10.950 ( -0.000 -0.000 -0.801) 0.801 11.022 ( 0.000 0.000 -5.105) 5.105 11.032 ( 0.000 0.000 -3.846) 3.846 11.233 ( 0.000 0.000 4.716) 4.716 11.457 ( 0.000 0.000 -4.679) 4.679 11.457 ( 0.000 0.000 -4.679) 4.679 11.512 ( 0.000 0.000 -5.549) 5.549 11.671 ( 0.000 0.000 -1.966) 1.966 11.717 ( 0.000 0.000 3.958) 3.958 11.717 ( 0.000 -0.000 3.958) 3.958 11.883 ( 0.000 0.000 -9.494) 9.494 11.923 ( 0.000 0.000 8.953) 8.953 12.063 ( 0.000 0.000 -0.502) 0.502 12.063 ( 0.000 0.000 -0.502) 0.502 12.218 ( -0.000 0.000 -8.304) 8.304 12.379 ( 0.000 0.000 -13.898) 13.898 12.430 ( 0.000 -0.000 3.882) 3.882 12.430 ( -0.000 -0.000 3.882) 3.882 12.473 ( -0.000 0.000 3.216) 3.216 12.591 ( 0.000 0.000 7.704) 7.704 12.591 ( 0.000 0.000 7.704) 7.704 12.622 ( 0.000 -0.000 5.465) 5.465 12.717 ( 0.000 0.000 -8.803) 8.803 12.806 ( 0.000 0.000 7.667) 7.667 12.870 ( 0.000 0.000 6.312) 6.312 12.963 ( 0.000 0.000 13.972) 13.972 13.098 ( 0.000 0.000 -4.036) 4.036 13.098 ( -0.000 0.000 -4.036) 4.036 13.113 ( 0.000 0.000 10.843) 10.843 13.507 ( 0.000 0.000 -11.630) 11.630 13.507 ( -0.000 0.000 -11.630) 11.630 13.772 ( 0.000 0.000 -4.992) 4.992 13.772 ( -0.000 0.000 -4.992) 4.992 13.904 ( -0.000 -0.000 0.736) 0.736 13.904 ( -0.000 0.000 0.736) 0.736 13.959 ( 0.000 0.000 -0.875) 0.875 13.961 ( -0.000 0.000 -14.479) 14.479 13.974 ( 0.000 0.000 -4.841) 4.841 14.195 ( 0.000 0.000 4.553) 4.553 14.381 ( -0.000 0.000 -0.708) 0.708 14.381 ( 0.000 0.000 -0.708) 0.708 14.387 ( 0.000 0.000 2.234) 2.234 14.467 ( -0.000 0.000 10.346) 10.346 14.515 ( 0.000 0.000 1.075) 1.075 14.661 ( 0.000 0.000 1.056) 1.056 14.661 ( 0.000 0.000 1.056) 1.056 14.973 ( 0.000 0.000 4.408) 4.408 15.553 ( 0.000 0.000 0.568) 0.568 15.553 ( -0.000 -0.000 0.568) 0.568 15.666 ( -0.000 -0.000 7.466) 7.466 15.666 ( 0.000 0.000 7.466) 7.466 16.077 ( 0.000 0.000 -0.352) 0.352 16.077 ( -0.000 0.000 -0.352) 0.352 16.082 ( -0.000 0.000 2.698) 2.698 16.339 ( 0.000 0.000 2.227) 2.227 16.339 ( 0.000 0.000 2.227) 2.227 16.378 ( 0.000 0.000 -18.239) 18.239 16.697 ( 0.000 0.000 -6.063) 6.063 17.006 ( 0.000 0.000 12.887) 12.887 17.235 ( 0.000 0.000 -6.336) 6.336 18.011 ( -0.000 0.000 -7.041) 7.041 18.011 ( 0.000 0.000 -7.041) 7.041 18.132 ( 0.000 0.000 -5.423) 5.423 18.557 ( 0.000 0.000 -4.715) 4.715 18.618 ( 0.000 0.000 -5.132) 5.132 18.787 ( 0.000 0.000 -6.280) 6.280 18.793 ( 0.000 0.000 -3.576) 3.576 18.793 ( -0.000 -0.000 -3.576) 3.576 19.133 ( 0.000 -0.000 -2.064) 2.064 19.133 ( 0.000 0.000 -2.064) 2.064 19.585 ( 0.000 0.000 -22.240) 22.240 19.822 ( 0.000 0.000 -5.452) 5.452 20.153 ( 0.000 0.000 -6.262) 6.262 20.368 ( 0.000 0.000 5.596) 5.596 20.616 ( 0.000 0.000 -0.033) 0.033 20.639 ( -0.000 0.000 -0.901) 0.901 20.974 ( 0.000 0.000 -6.225) 6.225 20.974 ( -0.000 0.000 -6.225) 6.225 21.208 ( 0.000 0.000 -0.356) 0.356 21.208 ( 0.000 0.000 -0.356) 0.356 ======================= Grid point 26 (8/36) ======================= q-point: ( 0.20 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 23.599 0.000 25.976) 35.096 1.096 ( 21.056 0.000 30.525) 37.083 1.952 ( 46.759 0.000 41.203) 62.323 2.427 ( -14.975 0.000 5.606) 15.990 2.797 ( -15.727 0.000 -5.661) 16.715 3.167 ( 9.977 0.000 2.697) 10.335 3.253 ( 16.982 0.000 0.970) 17.010 3.440 ( 0.997 0.000 -3.032) 3.191 3.493 ( 3.985 0.000 -5.279) 6.615 3.606 ( -0.242 0.000 0.633) 0.677 3.877 ( -2.310 0.000 0.205) 2.319 3.934 ( 4.016 0.000 -0.716) 4.080 4.076 ( -3.594 0.000 2.451) 4.350 4.183 ( -3.849 0.000 1.612) 4.173 4.457 ( -3.550 0.000 -10.669) 11.245 4.687 ( -9.419 0.000 -4.028) 10.244 4.750 ( -4.579 0.000 -3.044) 5.499 4.967 ( -10.838 0.000 6.226) 12.499 4.967 ( -3.189 0.000 -3.737) 4.913 4.991 ( 4.885 0.000 4.876) 6.902 5.054 ( -2.140 0.000 0.594) 2.221 5.330 ( -2.033 0.000 -2.438) 3.174 5.504 ( 1.707 0.000 5.952) 6.192 5.554 ( 5.258 0.000 7.921) 9.507 5.784 ( -0.604 0.000 15.052) 15.065 5.804 ( -1.437 0.000 4.683) 4.898 6.153 ( -4.342 0.000 5.668) 7.140 6.332 ( -7.529 0.000 4.006) 8.529 6.897 ( 2.798 0.000 6.595) 7.163 7.042 ( 4.358 0.000 4.182) 6.040 7.222 ( 13.919 0.000 0.881) 13.947 7.591 ( -7.441 0.000 7.600) 10.637 7.662 ( 1.598 0.000 -2.363) 2.853 7.665 ( -6.685 0.000 13.295) 14.881 7.887 ( 0.349 0.000 4.413) 4.427 8.120 ( -6.475 0.000 -2.115) 6.811 8.235 ( -16.616 0.000 1.413) 16.676 8.245 ( -4.691 0.000 2.832) 5.480 8.484 ( 6.016 0.000 -10.264) 11.897 8.580 ( 6.854 0.000 -7.512) 10.169 8.704 ( 14.630 0.000 2.394) 14.825 8.843 ( 2.720 0.000 5.246) 5.910 8.947 ( 1.308 0.000 -5.966) 6.108 9.144 ( 3.565 0.000 13.423) 13.888 9.265 ( 8.539 0.000 12.399) 15.055 9.420 ( 4.417 0.000 8.731) 9.785 9.592 ( -5.150 0.000 -4.633) 6.927 9.642 ( -2.713 0.000 -5.179) 5.847 9.709 ( -2.122 0.000 10.868) 11.073 9.768 ( 0.197 0.000 2.941) 2.948 9.793 ( 1.099 0.000 10.709) 10.765 9.886 ( 0.432 0.000 -9.137) 9.147 9.965 ( 3.761 0.000 -2.376) 4.449 10.114 ( 4.407 0.000 -6.462) 7.821 10.473 ( -6.706 0.000 13.592) 15.156 10.544 ( 0.625 0.000 12.647) 12.663 10.779 ( -2.797 0.000 -1.015) 2.976 10.860 ( -6.880 0.000 -3.810) 7.864 10.872 ( -7.341 0.000 -3.684) 8.213 10.999 ( -2.791 0.000 -1.086) 2.995 11.085 ( 1.683 0.000 -0.555) 1.773 11.135 ( -6.911 0.000 3.064) 7.560 11.372 ( -7.268 0.000 -4.317) 8.453 11.437 ( -1.249 0.000 -3.549) 3.763 11.470 ( -3.999 0.000 -3.658) 5.420 11.561 ( -5.142 0.000 1.392) 5.327 11.851 ( 7.171 0.000 -2.955) 7.755 11.887 ( 3.607 0.000 4.592) 5.839 11.919 ( 0.903 0.000 0.725) 1.158 11.990 ( 6.745 0.000 2.846) 7.320 12.074 ( 1.343 0.000 -0.544) 1.449 12.091 ( 6.630 0.000 -7.985) 10.378 12.225 ( -0.391 0.000 -6.979) 6.990 12.336 ( -4.782 0.000 2.242) 5.282 12.368 ( -5.234 0.000 1.581) 5.468 12.483 ( 0.871 0.000 5.352) 5.422 12.531 ( 1.183 0.000 -7.499) 7.592 12.609 ( -0.209 0.000 1.873) 1.884 12.636 ( 2.988 0.000 -2.884) 4.153 12.638 ( -3.166 0.000 -0.427) 3.195 12.675 ( 5.249 0.000 -0.003) 5.249 12.782 ( -2.501 0.000 4.604) 5.239 12.971 ( 4.290 0.000 7.111) 8.305 12.972 ( -6.486 0.000 5.915) 8.779 13.068 ( 9.991 0.000 4.051) 10.781 13.207 ( 11.033 0.000 -3.802) 11.670 13.251 ( 7.954 0.000 -0.958) 8.011 13.412 ( -9.030 0.000 -5.793) 10.728 13.548 ( 3.337 0.000 -11.804) 12.266 13.709 ( -0.396 0.000 1.155) 1.221 13.770 ( -1.874 0.000 -7.291) 7.528 13.812 ( -5.770 0.000 -0.452) 5.788 13.864 ( -5.518 0.000 -5.799) 8.004 13.888 ( 1.820 0.000 -4.919) 5.245 13.997 ( 0.256 0.000 0.139) 0.291 14.056 ( 1.467 0.000 -2.095) 2.557 14.109 ( -5.615 0.000 3.909) 6.842 14.301 ( -2.974 0.000 4.070) 5.041 14.431 ( 5.097 0.000 -0.885) 5.174 14.438 ( -2.085 0.000 0.460) 2.135 14.466 ( 5.220 0.000 1.671) 5.481 14.741 ( 9.914 0.000 -2.551) 10.237 14.780 ( 8.091 0.000 -6.087) 10.125 14.805 ( 11.421 0.000 1.178) 11.482 14.920 ( -2.340 0.000 5.906) 6.352 15.488 ( -6.693 0.000 -0.574) 6.718 15.570 ( -0.052 0.000 -3.579) 3.579 15.693 ( -3.094 0.000 8.124) 8.694 15.694 ( 3.818 0.000 8.904) 9.688 15.764 ( -5.312 0.000 7.741) 9.388 16.055 ( -2.319 0.000 0.406) 2.355 16.108 ( 2.122 0.000 1.786) 2.773 16.227 ( -5.353 0.000 5.137) 7.419 16.301 ( -3.399 0.000 2.051) 3.970 16.663 ( 5.238 0.000 -10.608) 11.830 16.722 ( 5.694 0.000 -6.765) 8.842 17.036 ( -0.385 0.000 2.787) 2.814 17.109 ( -8.784 0.000 -4.286) 9.773 18.061 ( 4.512 0.000 -6.724) 8.097 18.138 ( 10.037 0.000 -5.063) 11.241 18.202 ( 6.407 0.000 -5.994) 8.773 18.520 ( -5.501 0.000 -4.372) 7.026 18.587 ( -0.588 0.000 -4.943) 4.978 18.671 ( -6.847 0.000 0.086) 6.848 18.813 ( 1.595 0.000 -4.193) 4.487 18.850 ( 2.979 0.000 -3.833) 4.855 19.093 ( -3.729 0.000 -2.248) 4.354 19.101 ( -2.898 0.000 -2.003) 3.523 19.595 ( 0.887 0.000 -19.765) 19.785 19.726 ( -6.607 0.000 0.007) 6.607 20.121 ( -3.603 0.000 -3.178) 4.804 20.170 ( -8.441 0.000 4.905) 9.762 20.375 ( 0.400 0.000 4.046) 4.066 20.582 ( -4.559 0.000 -2.141) 5.037 20.994 ( 1.943 0.000 -5.528) 5.860 21.184 ( -2.198 0.000 -0.807) 2.342 21.198 ( 7.109 0.000 -7.642) 10.438 21.433 ( 7.316 0.000 -11.991) 14.047 ======================= Grid point 27 (9/36) ======================= q-point: ( 0.40 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 24.265 0.000 17.928) 30.170 1.666 ( 31.504 0.000 6.827) 32.235 2.055 ( -20.691 0.000 10.413) 23.163 2.280 ( -25.507 0.000 -0.789) 25.520 2.985 ( 38.616 0.000 20.115) 43.541 3.342 ( 2.679 0.000 3.964) 4.785 3.483 ( 3.059 0.000 -2.676) 4.065 3.545 ( -0.714 0.000 -1.708) 1.851 3.588 ( 6.471 0.000 -4.638) 7.962 3.649 ( 14.761 0.000 2.606) 14.990 3.800 ( -7.318 0.000 -0.094) 7.319 3.924 ( -9.565 0.000 2.525) 9.892 4.091 ( -1.579 0.000 4.040) 4.338 4.112 ( 11.259 0.000 -1.141) 11.317 4.285 ( -15.771 0.000 3.927) 16.253 4.408 ( -15.778 0.000 -2.957) 16.053 4.664 ( -2.506 0.000 -1.528) 2.935 4.702 ( -7.645 0.000 3.780) 8.529 4.950 ( 1.160 0.000 -1.937) 2.258 4.996 ( -2.935 0.000 -0.267) 2.947 5.126 ( 6.658 0.000 3.836) 7.684 5.251 ( -5.251 0.000 2.272) 5.722 5.599 ( 6.885 0.000 -1.702) 7.092 5.665 ( 5.016 0.000 8.161) 9.579 5.738 ( -5.415 0.000 -1.554) 5.633 5.749 ( -2.898 0.000 11.136) 11.507 6.104 ( 0.297 0.000 4.667) 4.677 6.173 ( -6.270 0.000 3.997) 7.436 7.068 ( 12.801 0.000 9.502) 15.942 7.170 ( 7.943 0.000 7.516) 10.936 7.368 ( -12.695 0.000 8.481) 15.267 7.368 ( -11.080 0.000 9.395) 14.527 7.568 ( 12.290 0.000 4.881) 13.224 7.758 ( 6.290 0.000 -4.811) 7.919 7.884 ( -4.135 0.000 1.121) 4.284 7.885 ( -16.319 0.000 2.225) 16.470 8.049 ( 2.167 0.000 -0.995) 2.384 8.145 ( -5.239 0.000 4.145) 6.680 8.697 ( 12.314 0.000 -2.588) 12.583 8.718 ( 5.883 0.000 -4.030) 7.131 8.810 ( -2.418 0.000 0.614) 2.495 8.877 ( -2.615 0.000 0.506) 2.663 9.118 ( 10.986 0.000 -9.509) 14.529 9.220 ( 1.672 0.000 3.216) 3.625 9.343 ( 0.052 0.000 1.491) 1.492 9.396 ( -5.196 0.000 -4.813) 7.083 9.577 ( 0.551 0.000 5.298) 5.326 9.580 ( 4.973 0.000 6.738) 8.375 9.680 ( -3.152 0.000 9.302) 9.821 9.700 ( -7.241 0.000 4.996) 8.797 9.893 ( 7.282 0.000 9.471) 11.946 9.984 ( 9.348 0.000 2.027) 9.566 10.039 ( -2.154 0.000 4.494) 4.983 10.143 ( -3.186 0.000 1.889) 3.704 10.348 ( 3.169 0.000 2.741) 4.190 10.585 ( 3.659 0.000 -0.591) 3.706 10.606 ( -15.271 0.000 -5.261) 16.152 10.703 ( -7.455 0.000 -6.330) 9.779 10.818 ( 3.673 0.000 3.366) 4.982 10.914 ( -4.877 0.000 2.600) 5.527 11.014 ( -2.364 0.000 2.623) 3.531 11.053 ( -4.241 0.000 1.806) 4.609 11.301 ( 1.214 0.000 -3.699) 3.893 11.372 ( -4.714 0.000 -3.167) 5.679 11.432 ( 1.040 0.000 -2.044) 2.293 11.477 ( -3.118 0.000 -0.357) 3.138 11.907 ( 0.627 0.000 6.959) 6.987 11.926 ( -0.754 0.000 2.769) 2.870 11.987 ( 6.115 0.000 -7.071) 9.348 12.092 ( 5.091 0.000 5.697) 7.640 12.096 ( -2.310 0.000 -5.381) 5.856 12.189 ( 0.457 0.000 -2.030) 2.081 12.197 ( -4.369 0.000 9.678) 10.618 12.263 ( -4.570 0.000 2.595) 5.255 12.324 ( 8.455 0.000 -6.463) 10.642 12.475 ( -5.394 0.000 -5.109) 7.430 12.507 ( 1.334 0.000 5.402) 5.564 12.541 ( -2.321 0.000 2.739) 3.590 12.667 ( 1.240 0.000 3.842) 4.037 12.704 ( 5.490 0.000 3.888) 6.728 12.717 ( -3.251 0.000 5.529) 6.414 12.835 ( -6.734 0.000 3.930) 7.797 12.862 ( 11.323 0.000 -10.402) 15.375 13.041 ( -0.572 0.000 -3.688) 3.732 13.155 ( 0.118 0.000 1.146) 1.152 13.171 ( -7.028 0.000 -1.879) 7.275 13.432 ( 9.178 0.000 -3.502) 9.823 13.511 ( 10.829 0.000 1.976) 11.007 13.607 ( -3.706 0.000 -9.110) 9.835 13.654 ( -0.648 0.000 -5.770) 5.806 13.686 ( -6.617 0.000 0.182) 6.620 13.734 ( -4.150 0.000 -3.850) 5.661 13.830 ( 6.982 0.000 -1.503) 7.142 13.945 ( -0.192 0.000 -5.503) 5.506 13.996 ( 0.410 0.000 1.509) 1.564 14.025 ( -2.430 0.000 3.244) 4.053 14.051 ( 0.789 0.000 -1.280) 1.503 14.163 ( -8.390 0.000 0.507) 8.406 14.514 ( 7.171 0.000 1.778) 7.388 14.531 ( 3.413 0.000 -0.130) 3.416 14.549 ( 1.896 0.000 0.603) 1.990 14.680 ( -8.104 0.000 2.089) 8.369 14.951 ( 5.027 0.000 -6.387) 8.128 14.974 ( 2.823 0.000 0.117) 2.825 15.061 ( 12.424 0.000 1.340) 12.496 15.302 ( -10.638 0.000 0.712) 10.661 15.542 ( -0.599 0.000 -1.539) 1.651 15.575 ( -3.062 0.000 2.934) 4.241 15.820 ( 7.653 0.000 6.503) 10.043 15.899 ( 9.188 0.000 6.232) 11.103 15.971 ( -6.017 0.000 2.994) 6.721 16.084 ( -8.241 0.000 5.186) 9.737 16.157 ( 2.556 0.000 0.901) 2.711 16.221 ( -3.758 0.000 1.270) 3.966 16.712 ( 3.361 0.000 -7.284) 8.022 16.815 ( -3.400 0.000 -5.961) 6.863 16.937 ( 1.184 0.000 -2.089) 2.401 17.023 ( -3.835 0.000 2.676) 4.677 18.184 ( 7.079 0.000 -6.069) 9.324 18.319 ( -1.958 0.000 -7.346) 7.602 18.351 ( 9.660 0.000 -1.783) 9.823 18.419 ( 2.555 0.000 -3.636) 4.445 18.526 ( -7.408 0.000 0.645) 7.436 18.542 ( -4.792 0.000 -5.620) 7.386 18.873 ( 4.616 0.000 -3.761) 5.954 18.926 ( 4.321 0.000 -3.414) 5.506 18.989 ( -5.891 0.000 -2.868) 6.553 19.021 ( -4.551 0.000 -2.647) 5.265 19.615 ( 0.968 0.000 -14.062) 14.096 19.641 ( -1.959 0.000 -6.748) 7.027 20.076 ( -0.046 0.000 -2.382) 2.383 20.099 ( -1.964 0.000 -4.062) 4.512 20.405 ( 2.637 0.000 0.129) 2.640 20.482 ( -4.626 0.000 -2.410) 5.216 21.050 ( 3.333 0.000 -3.863) 5.102 21.123 ( -3.482 0.000 -2.077) 4.054 21.344 ( 6.628 0.000 -6.103) 9.010 21.452 ( -3.290 0.000 -7.791) 8.457 ======================= Grid point 31 (10/36) ======================= q-point: ( 0.20 0.20 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 19.667 19.667 15.644) 31.912 1.396 ( 20.520 20.520 23.863) 37.571 2.319 ( 32.229 32.229 33.235) 56.409 2.459 ( -1.169 -1.169 6.112) 6.331 2.732 ( -8.678 -8.678 -4.536) 13.084 3.055 ( 1.526 1.526 1.876) 2.859 3.322 ( -5.160 -5.160 -2.448) 7.697 3.474 ( 11.748 11.748 0.352) 16.618 3.550 ( -4.919 -4.919 1.186) 7.056 3.575 ( 4.305 4.305 -3.510) 7.027 3.918 ( 1.139 1.139 -1.443) 2.163 3.945 ( 3.270 3.270 1.237) 4.787 3.969 ( -7.165 -7.165 2.731) 10.494 4.230 ( 1.578 1.578 1.894) 2.927 4.416 ( -3.364 -3.364 -9.392) 10.528 4.638 ( -5.961 -5.961 -4.015) 9.337 4.730 ( -2.055 -2.055 -3.868) 4.838 4.890 ( -3.222 -3.222 3.690) 5.863 4.930 ( -6.489 -6.489 3.678) 9.887 4.966 ( -5.402 -5.402 7.102) 10.430 5.072 ( 3.885 3.885 -1.496) 5.694 5.296 ( -2.538 -2.538 -2.914) 4.624 5.489 ( -0.099 -0.099 8.689) 8.690 5.524 ( -1.915 -1.915 8.035) 8.479 5.783 ( 0.872 0.872 6.841) 6.951 5.854 ( 1.553 1.553 5.214) 5.658 6.094 ( -4.199 -4.199 4.780) 7.623 6.255 ( -6.625 -6.625 4.207) 10.270 6.999 ( -0.085 -0.085 3.976) 3.978 7.006 ( 8.735 8.735 7.876) 14.650 7.313 ( -0.246 -0.246 5.152) 5.164 7.449 ( -0.077 -0.077 9.728) 9.728 7.686 ( 4.251 4.251 -5.005) 7.822 7.833 ( 4.943 4.943 7.236) 10.062 7.837 ( -3.445 -3.445 6.990) 8.521 8.127 ( -1.769 -1.769 0.934) 2.670 8.134 ( -3.053 -3.053 -1.128) 4.462 8.384 ( -2.616 -2.616 -5.437) 6.576 8.464 ( -1.365 -1.365 -7.105) 7.362 8.517 ( 3.805 3.805 3.735) 6.550 8.768 ( 7.886 7.886 2.529) 11.435 8.878 ( 2.923 2.923 3.192) 5.222 8.931 ( -0.697 -0.697 -6.214) 6.292 9.114 ( 0.070 0.070 8.313) 8.314 9.305 ( -0.454 -0.454 5.756) 5.792 9.456 ( 4.262 4.262 9.654) 11.381 9.613 ( -1.104 -1.104 -6.058) 6.256 9.673 ( 1.559 1.559 -5.506) 5.931 9.701 ( -1.794 -1.794 9.191) 9.534 9.785 ( 0.694 0.694 0.730) 1.223 9.817 ( 3.007 3.007 15.258) 15.839 9.833 ( -1.666 -1.666 -5.106) 5.623 9.939 ( -1.210 -1.210 -1.595) 2.339 10.115 ( 0.143 0.143 0.861) 0.885 10.398 ( -9.683 -9.683 12.451) 18.508 10.534 ( 3.002 3.002 6.277) 7.578 10.699 ( -9.508 -9.508 -6.599) 14.978 10.789 ( 1.658 1.658 2.071) 3.128 10.939 ( -0.785 -0.785 1.456) 1.832 10.974 ( -1.723 -1.723 -1.478) 2.849 11.076 ( -0.534 -0.534 0.061) 0.757 11.112 ( -2.936 -2.936 2.188) 4.693 11.320 ( -3.811 -3.811 -4.339) 6.920 11.403 ( -4.590 -4.590 -3.669) 7.457 11.434 ( -1.851 -1.851 -0.029) 2.618 11.477 ( -4.931 -4.931 2.205) 7.313 11.882 ( 3.393 3.393 -5.898) 7.603 11.914 ( -0.210 -0.210 -4.696) 4.705 11.932 ( 0.926 0.926 4.313) 4.507 12.051 ( 5.306 5.306 6.418) 9.875 12.071 ( 1.616 1.616 0.440) 2.328 12.144 ( 2.825 2.825 -1.617) 4.310 12.199 ( -2.426 -2.426 -10.372) 10.925 12.276 ( -2.209 -2.209 -0.257) 3.134 12.365 ( -4.536 -4.536 3.883) 7.499 12.478 ( 1.328 1.328 1.828) 2.621 12.513 ( 0.141 0.141 -0.217) 0.295 12.528 ( -2.973 -2.973 -1.242) 4.384 12.606 ( -1.651 -1.651 -1.011) 2.544 12.688 ( -0.419 -0.419 5.350) 5.383 12.747 ( 5.912 5.912 -4.490) 9.490 12.832 ( -0.918 -0.918 6.910) 7.031 12.949 ( -1.569 -1.569 5.910) 6.313 13.069 ( 4.457 4.457 7.035) 9.446 13.120 ( 4.451 4.451 0.140) 6.297 13.199 ( 3.861 3.861 -5.883) 8.026 13.295 ( 2.925 2.925 -5.910) 7.213 13.383 ( -3.311 -3.311 -4.937) 6.804 13.529 ( -0.531 -0.531 -3.644) 3.721 13.643 ( -4.102 -4.102 -6.023) 8.362 13.718 ( -2.600 -2.600 -1.690) 4.047 13.719 ( 0.523 0.523 -0.864) 1.138 13.883 ( -0.604 -0.604 -3.829) 3.923 13.915 ( -7.013 -7.013 4.551) 10.912 14.063 ( 8.781 8.781 -6.056) 13.816 14.077 ( 3.491 3.491 -9.090) 10.345 14.286 ( 5.550 5.550 -2.201) 8.151 14.288 ( -0.861 -0.861 3.357) 3.570 14.369 ( -1.068 -1.068 2.499) 2.920 14.444 ( 0.788 0.788 0.773) 1.357 14.494 ( 3.121 3.121 0.399) 4.432 14.817 ( -2.682 -2.682 3.846) 5.402 14.852 ( 7.410 7.410 -0.516) 10.492 14.876 ( 6.828 6.828 -6.417) 11.594 14.894 ( 2.699 2.699 3.487) 5.170 15.436 ( -6.225 -6.225 -2.654) 9.195 15.536 ( -1.694 -1.694 -1.336) 2.743 15.604 ( -7.003 -7.003 9.686) 13.853 15.714 ( 2.951 2.951 8.938) 9.864 15.817 ( 6.671 6.671 6.767) 11.610 16.049 ( -1.719 -1.719 1.209) 2.715 16.124 ( 1.173 1.173 0.877) 1.876 16.226 ( -1.914 -1.914 4.685) 5.411 16.244 ( -3.378 -3.378 1.249) 4.937 16.706 ( 0.351 0.351 -6.304) 6.324 16.764 ( 5.417 5.417 -7.481) 10.708 17.014 ( -7.529 -7.529 -6.428) 12.437 17.033 ( -1.059 -1.059 2.460) 2.880 18.092 ( 3.773 3.773 -3.022) 6.132 18.196 ( 5.479 5.479 -5.138) 9.297 18.318 ( 8.839 8.839 -7.397) 14.525 18.499 ( -3.529 -3.529 1.131) 5.117 18.525 ( -2.388 -2.388 -4.864) 5.922 18.735 ( -0.035 -0.035 1.258) 1.259 18.744 ( 0.175 0.175 -5.798) 5.804 18.865 ( -0.311 -0.311 -6.639) 6.654 19.025 ( -4.786 -4.786 -2.363) 7.169 19.096 ( -2.174 -2.174 -2.139) 3.745 19.595 ( -0.024 -0.024 -17.919) 17.919 19.666 ( -3.952 -3.952 -1.460) 5.777 20.087 ( -2.207 -2.207 -0.905) 3.249 20.129 ( -2.281 -2.281 -2.672) 4.189 20.353 ( -0.194 -0.194 2.915) 2.928 20.532 ( -3.723 -3.723 -2.618) 5.880 21.066 ( 1.955 1.955 -1.485) 3.138 21.122 ( -0.069 -0.069 -6.937) 6.938 21.277 ( 4.249 4.249 -4.526) 7.522 21.499 ( 2.791 2.791 -11.385) 12.050 ======================= Grid point 32 (11/36) ======================= q-point: ( 0.40 0.20 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.749 ( 24.376 10.914 5.495) 27.267 1.820 ( 18.455 16.802 14.737) 28.984 2.281 ( -12.998 17.678 9.000) 23.716 2.380 ( -20.862 8.351 -0.650) 22.481 3.059 ( 27.447 4.776 12.611) 30.581 3.229 ( 6.774 -8.591 -1.451) 11.037 3.346 ( 8.235 -8.116 3.017) 11.949 3.464 ( 0.164 -6.078 5.676) 8.318 3.624 ( 4.228 -0.078 -1.414) 4.458 3.671 ( 4.237 3.732 -1.292) 5.793 3.773 ( -8.621 -7.407 2.124) 11.563 3.890 ( -7.976 5.451 3.460) 10.262 4.121 ( 11.679 0.878 -0.214) 11.714 4.213 ( -1.500 6.042 1.105) 6.322 4.301 ( -8.033 0.610 0.152) 8.057 4.421 ( -14.110 0.013 -2.124) 14.269 4.661 ( -2.581 -0.085 -1.148) 2.826 4.696 ( -7.798 -0.162 4.887) 9.204 4.886 ( 1.457 -5.891 2.317) 6.496 4.920 ( -1.656 -7.437 3.762) 8.498 5.147 ( 3.859 1.273 0.739) 4.131 5.232 ( -3.980 -2.168 -0.566) 4.567 5.494 ( 2.500 -4.189 4.210) 6.443 5.537 ( -0.154 -6.764 6.045) 9.073 5.798 ( 1.342 3.045 3.806) 5.056 5.845 ( -2.133 2.930 3.926) 5.343 6.044 ( 0.155 -4.825 3.967) 6.249 6.110 ( -6.018 -5.532 4.302) 9.237 7.022 ( 3.570 -2.682 6.432) 7.830 7.136 ( -6.283 -7.908 7.579) 12.628 7.307 ( 14.013 9.956 10.198) 19.988 7.609 ( -10.160 8.951 6.370) 14.964 7.660 ( 9.865 8.246 5.609) 14.027 7.819 ( 5.651 3.675 -2.362) 7.143 7.906 ( -3.998 5.326 4.690) 8.145 7.980 ( -7.574 6.751 -2.761) 10.516 8.101 ( -0.880 3.685 -0.334) 3.804 8.179 ( -7.143 4.306 -0.645) 8.365 8.580 ( 9.240 -6.207 -2.272) 11.361 8.680 ( 2.861 -5.336 0.704) 6.096 8.873 ( 0.847 2.453 -2.065) 3.316 8.917 ( -0.604 0.286 2.464) 2.553 9.024 ( 9.639 -7.279 -1.199) 12.138 9.137 ( 0.173 -2.022 -5.470) 5.834 9.268 ( 1.740 -7.307 1.224) 7.611 9.465 ( -10.933 0.732 -4.070) 11.689 9.572 ( 1.691 3.058 5.166) 6.237 9.595 ( 0.841 1.226 9.794) 9.906 9.686 ( -2.806 1.576 1.350) 3.490 9.739 ( -5.384 3.057 6.410) 8.912 9.876 ( 6.594 -3.130 7.498) 10.464 9.971 ( 6.990 0.133 4.569) 8.352 9.991 ( 2.347 -3.869 5.548) 7.160 10.089 ( -3.058 -3.415 6.269) 7.766 10.213 ( -0.620 -10.596 3.808) 11.276 10.427 ( -13.739 -11.211 -7.726) 19.343 10.694 ( 8.278 7.936 0.326) 11.472 10.846 ( -3.466 6.633 -1.201) 7.579 10.852 ( 0.974 3.375 2.350) 4.226 10.929 ( -3.436 1.072 2.061) 4.148 11.029 ( -2.626 0.607 2.164) 3.457 11.048 ( -2.920 -0.959 1.987) 3.660 11.262 ( -0.124 -3.261 -3.552) 4.824 11.311 ( -3.918 -4.817 -3.047) 6.916 11.404 ( -0.646 -2.222 0.358) 2.341 11.413 ( -1.526 -4.034 1.191) 4.475 11.905 ( 0.890 -1.324 -2.522) 2.984 11.923 ( -0.530 1.174 0.307) 1.325 12.000 ( 4.730 0.659 -8.042) 9.353 12.083 ( -1.598 -1.070 1.840) 2.662 12.097 ( 0.110 0.092 1.246) 1.255 12.132 ( -2.719 -2.713 -0.924) 3.951 12.202 ( 1.429 0.223 4.385) 4.617 12.255 ( -3.837 -2.102 5.115) 6.731 12.313 ( 5.626 -2.003 -4.587) 7.531 12.437 ( -4.941 -2.843 -3.245) 6.559 12.518 ( 1.337 1.331 3.997) 4.420 12.547 ( -0.780 0.990 1.811) 2.206 12.624 ( 5.207 -0.316 1.437) 5.411 12.687 ( 0.382 -0.488 6.009) 6.041 12.764 ( -2.276 0.671 6.641) 7.052 12.820 ( -4.113 -0.880 2.873) 5.094 12.948 ( 6.442 3.945 -3.603) 8.369 13.088 ( -3.172 2.738 -4.377) 6.059 13.165 ( 0.807 0.991 3.074) 3.329 13.217 ( -3.981 4.033 -4.228) 7.070 13.369 ( 6.512 -6.013 -5.977) 10.690 13.419 ( 2.810 -5.957 -2.708) 7.122 13.541 ( 0.839 -2.787 1.107) 3.114 13.579 ( -2.172 -3.922 -3.901) 5.943 13.678 ( -0.419 -0.638 -1.102) 1.340 13.734 ( -6.137 -0.562 0.334) 6.172 13.845 ( 8.504 3.036 -0.810) 9.066 13.953 ( 5.806 2.647 -3.388) 7.224 14.017 ( -6.561 8.354 -5.868) 12.135 14.115 ( -7.766 4.575 -1.700) 9.172 14.254 ( 3.478 8.827 -2.576) 9.831 14.312 ( -1.035 4.861 -2.919) 5.764 14.494 ( 8.032 1.284 3.260) 8.763 14.505 ( 4.202 -1.354 -1.737) 4.745 14.550 ( 0.720 -0.225 -0.935) 1.201 14.668 ( -8.600 -0.889 4.672) 9.827 14.968 ( 2.886 1.617 -4.513) 5.595 14.972 ( 2.567 1.082 0.152) 2.790 15.078 ( 10.661 1.156 1.804) 10.874 15.278 ( -8.572 -2.670 1.027) 9.037 15.486 ( -1.442 -3.916 1.458) 4.420 15.508 ( -2.717 -5.112 3.432) 6.730 15.829 ( 7.014 1.504 7.639) 10.479 15.967 ( -3.339 0.730 4.555) 5.695 15.977 ( 5.472 4.318 5.187) 8.689 16.117 ( -4.709 1.501 2.276) 5.441 16.164 ( 0.358 1.161 1.316) 1.791 16.197 ( -2.270 -1.527 0.463) 2.775 16.722 ( 2.363 0.239 -6.913) 7.310 16.818 ( -5.366 -0.421 -6.465) 8.412 16.906 ( 3.193 -2.268 -2.425) 4.606 16.990 ( -3.401 -2.535 0.701) 4.299 18.205 ( 6.601 2.653 -1.146) 7.206 18.325 ( 0.681 2.891 -3.618) 4.681 18.389 ( 0.674 1.459 0.671) 1.742 18.499 ( 4.121 5.442 -5.586) 8.820 18.505 ( 0.080 1.118 -3.695) 3.861 18.628 ( -5.282 5.699 -4.717) 9.090 18.832 ( 2.340 -3.508 -4.727) 6.335 18.881 ( 3.166 -4.770 -3.747) 6.843 18.919 ( -3.552 -4.909 -2.953) 6.740 19.012 ( -5.603 -2.327 -2.352) 6.507 19.596 ( 0.239 -1.493 -13.722) 13.805 19.611 ( -1.394 -2.292 -8.118) 8.550 20.067 ( 0.181 -0.690 -3.242) 3.319 20.087 ( -1.650 -0.997 -4.345) 4.754 20.379 ( 2.540 -1.467 0.266) 2.945 20.449 ( -3.968 -2.516 -1.854) 5.051 21.084 ( 1.254 1.895 -3.425) 4.110 21.116 ( -1.348 -0.383 -3.883) 4.128 21.393 ( 6.012 4.151 -6.319) 9.659 21.493 ( -3.069 2.803 -8.273) 9.259 ======================= Grid point 37 (12/36) ======================= q-point: ( 0.40 0.40 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.036 ( 14.501 14.501 2.077) 20.612 2.140 ( 8.931 8.931 6.945) 14.414 2.516 ( 3.006 3.006 4.535) 6.216 2.560 ( 3.572 3.572 8.719) 10.077 3.010 ( -1.770 -1.770 -3.607) 4.390 3.081 ( -6.411 -6.411 -3.026) 9.559 3.274 ( 2.626 2.626 6.164) 7.196 3.460 ( -10.680 -10.680 5.534) 16.086 3.639 ( 19.616 19.616 15.755) 31.903 3.722 ( 1.214 1.214 -4.207) 4.544 3.730 ( 0.410 0.410 -4.266) 4.305 4.005 ( -3.930 -3.930 6.106) 8.257 4.104 ( 2.950 2.950 4.307) 5.996 4.285 ( -0.790 -0.790 -1.928) 2.228 4.291 ( 0.817 0.817 -1.145) 1.626 4.324 ( -9.427 -9.427 0.006) 13.332 4.653 ( -0.962 -0.962 1.736) 2.206 4.674 ( -3.167 -3.167 3.968) 5.984 4.780 ( -1.634 -1.634 7.991) 8.319 4.787 ( -1.950 -1.950 6.726) 7.269 5.154 ( -0.095 -0.095 -2.944) 2.947 5.176 ( -2.366 -2.366 -3.945) 5.173 5.463 ( 0.476 0.476 6.159) 6.196 5.477 ( -0.326 -0.326 7.859) 7.873 5.828 ( 0.853 0.853 3.838) 4.023 5.858 ( -1.232 -1.232 4.203) 4.550 5.962 ( -1.841 -1.841 1.998) 3.282 5.991 ( -4.520 -4.520 3.191) 7.144 6.988 ( -0.267 -0.267 5.562) 5.574 7.019 ( -3.437 -3.437 6.530) 8.141 7.534 ( 10.087 10.087 10.482) 17.702 7.675 ( -2.690 -2.690 11.514) 12.126 7.873 ( 8.919 8.919 4.690) 13.457 7.890 ( 3.819 3.819 -2.603) 5.996 8.056 ( 6.290 6.290 -0.821) 8.933 8.102 ( 4.989 4.989 -5.966) 9.240 8.135 ( 0.941 0.941 -1.288) 1.852 8.369 ( -3.053 -3.053 -6.547) 7.842 8.387 ( 1.368 1.368 -2.981) 3.554 8.585 ( -3.975 -3.975 2.058) 5.986 8.823 ( -4.002 -4.002 11.274) 12.615 8.824 ( -4.464 -4.464 -0.863) 6.372 9.018 ( 3.081 3.081 0.522) 4.388 9.106 ( -4.129 -4.129 5.824) 8.247 9.175 ( 1.680 1.680 -10.999) 11.253 9.311 ( -10.053 -10.053 -2.897) 14.509 9.669 ( 6.155 6.155 -0.655) 8.729 9.693 ( 5.483 5.483 12.579) 14.777 9.784 ( 1.341 1.341 10.653) 10.821 9.795 ( 1.120 1.120 4.145) 4.437 9.830 ( -0.087 -0.087 1.560) 1.564 9.867 ( -1.646 -1.646 1.356) 2.694 9.992 ( -6.543 -6.543 9.547) 13.296 10.027 ( -3.305 -3.305 3.352) 5.752 10.033 ( 2.857 2.857 6.659) 7.789 10.181 ( -11.375 -11.375 -1.463) 16.154 10.853 ( 6.218 6.218 -0.705) 8.822 10.918 ( 2.998 2.998 1.810) 4.611 10.927 ( -0.680 -0.680 -0.514) 1.091 10.947 ( 1.153 1.153 0.916) 1.870 11.005 ( -1.869 -1.869 2.470) 3.618 11.016 ( -1.900 -1.900 1.799) 3.233 11.202 ( -1.493 -1.493 -3.343) 3.954 11.220 ( -3.061 -3.061 -3.034) 5.286 11.370 ( 0.478 0.478 1.348) 1.508 11.388 ( -0.386 -0.386 1.309) 1.418 11.890 ( 0.295 0.295 -3.973) 3.995 11.918 ( -1.694 -1.694 -3.273) 4.056 12.017 ( 1.131 1.131 -14.118) 14.208 12.055 ( -2.379 -2.379 -13.537) 13.948 12.086 ( 0.495 0.495 6.836) 6.871 12.106 ( -0.561 -0.561 10.095) 10.126 12.203 ( -0.301 -0.301 6.521) 6.535 12.210 ( -1.384 -1.384 6.548) 6.834 12.278 ( 0.644 0.644 -6.690) 6.752 12.351 ( -5.003 -5.003 -4.195) 8.226 12.572 ( 3.363 3.363 5.116) 6.985 12.609 ( 3.158 3.158 -0.440) 4.488 12.641 ( 1.662 1.662 8.837) 9.144 12.681 ( 0.346 0.346 6.607) 6.625 12.728 ( -2.831 -2.831 7.369) 8.387 12.761 ( -4.901 -4.901 3.732) 7.872 13.021 ( 3.689 3.689 -4.227) 6.714 13.083 ( -1.919 -1.919 -4.138) 4.949 13.215 ( 1.882 1.882 2.626) 3.739 13.254 ( -1.886 -1.886 -0.157) 2.671 13.311 ( 1.543 1.543 -5.124) 5.569 13.341 ( -1.087 -1.087 -4.198) 4.471 13.502 ( -1.188 -1.188 0.170) 1.689 13.510 ( -2.040 -2.040 -2.585) 3.873 13.698 ( 1.315 1.315 -2.321) 2.974 13.721 ( -0.912 -0.912 -1.044) 1.660 13.968 ( 8.694 8.694 0.787) 12.320 14.068 ( 7.133 7.133 -7.924) 12.827 14.148 ( -2.723 -2.723 2.422) 4.549 14.188 ( 1.533 1.533 -11.551) 11.752 14.252 ( -1.413 -1.413 -3.115) 3.701 14.283 ( -3.431 -3.431 -3.618) 6.053 14.492 ( 0.309 0.309 2.989) 3.020 14.521 ( -2.110 -2.110 -0.004) 2.984 14.627 ( 5.411 5.411 -2.387) 8.015 14.671 ( 0.763 0.763 0.785) 1.334 14.999 ( 0.719 0.719 -2.456) 2.658 15.002 ( 0.535 0.535 -0.667) 1.009 15.132 ( 4.540 4.540 5.829) 8.672 15.213 ( -2.967 -2.967 6.852) 8.034 15.410 ( -2.845 -2.845 2.871) 4.943 15.413 ( -3.156 -3.156 -1.286) 4.644 15.882 ( 3.157 3.157 9.704) 10.682 15.941 ( -2.250 -2.250 8.779) 9.338 16.078 ( 3.464 3.464 1.164) 5.035 16.117 ( -0.910 -0.910 -1.362) 1.874 16.180 ( 0.886 0.886 0.718) 1.444 16.197 ( 0.247 0.247 3.440) 3.458 16.716 ( 0.112 0.112 -6.973) 6.975 16.760 ( -3.887 -3.887 -6.871) 8.799 16.902 ( 1.559 1.559 -2.528) 3.354 16.941 ( -2.104 -2.104 -1.541) 3.352 18.290 ( 4.822 4.822 5.466) 8.740 18.370 ( -1.840 -1.840 8.047) 8.458 18.459 ( 6.338 6.338 -6.366) 10.993 18.519 ( 1.681 1.681 -7.267) 7.646 18.643 ( 5.412 5.412 -7.043) 10.402 18.723 ( -2.608 -2.608 -3.420) 5.030 18.756 ( -1.959 -1.959 -7.098) 7.620 18.774 ( -0.621 -0.621 -4.649) 4.731 18.818 ( -2.517 -2.517 -2.041) 4.103 18.920 ( -6.170 -6.170 -1.866) 8.923 19.571 ( -0.698 -0.698 -13.064) 13.101 19.573 ( -1.023 -1.023 -11.176) 11.269 20.058 ( -0.065 -0.065 -4.281) 4.282 20.066 ( -0.843 -0.843 -4.617) 4.768 20.370 ( 0.611 0.611 -0.063) 0.866 20.399 ( -2.072 -2.072 -0.845) 3.050 21.104 ( 0.419 0.419 -3.822) 3.868 21.111 ( -0.230 -0.230 -4.807) 4.818 21.482 ( 3.693 3.693 -7.328) 8.999 21.525 ( -0.194 -0.194 -8.168) 8.173 ======================= Grid point 50 (13/36) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( 0.000 -0.000 38.083) 38.083 1.629 ( 0.000 0.000 38.083) 38.083 2.394 ( 0.000 0.000 46.148) 46.148 2.714 ( 0.000 0.000 6.286) 6.286 2.819 ( 0.000 0.000 -9.608) 9.608 3.066 ( 0.000 0.000 1.977) 1.977 3.066 ( 0.000 0.000 1.977) 1.977 3.379 ( -0.000 -0.000 -2.678) 2.678 3.379 ( 0.000 -0.000 -2.678) 2.678 3.607 ( 0.000 0.000 0.228) 0.228 3.891 ( 0.000 0.000 -1.053) 1.053 3.891 ( 0.000 0.000 -1.053) 1.053 4.156 ( 0.000 0.000 2.805) 2.805 4.240 ( 0.000 0.000 -12.436) 12.436 4.255 ( 0.000 0.000 1.646) 1.646 4.667 ( 0.000 -0.000 -6.678) 6.678 4.667 ( 0.000 0.000 -6.678) 6.678 4.894 ( 0.000 0.000 -7.856) 7.856 5.106 ( 0.000 -0.000 2.210) 2.210 5.106 ( -0.000 -0.000 2.210) 2.210 5.130 ( -0.000 0.000 9.346) 9.346 5.259 ( 0.000 0.000 -5.307) 5.307 5.696 ( 0.000 0.000 11.108) 11.108 5.696 ( 0.000 0.000 11.108) 11.108 5.925 ( 0.000 0.000 0.815) 0.815 6.190 ( -0.000 0.000 22.485) 22.485 6.373 ( 0.000 0.000 8.906) 8.906 6.556 ( 0.000 0.000 9.178) 9.178 7.063 ( 0.000 0.000 4.396) 4.396 7.063 ( -0.000 -0.000 4.396) 4.396 7.199 ( 0.000 0.000 23.081) 23.081 7.475 ( 0.000 0.000 -7.044) 7.044 7.944 ( 0.000 0.000 3.124) 3.124 8.044 ( 0.000 0.000 15.086) 15.086 8.044 ( -0.000 -0.000 15.086) 15.086 8.185 ( 0.000 0.000 -3.384) 3.384 8.185 ( 0.000 0.000 -3.384) 3.384 8.429 ( -0.000 -0.000 -0.772) 0.772 8.429 ( 0.000 -0.000 -0.772) 0.772 8.447 ( 0.000 0.000 16.239) 16.239 8.507 ( 0.000 0.000 4.809) 4.809 8.907 ( -0.000 -0.000 -1.106) 1.106 9.115 ( -0.000 0.000 13.723) 13.723 9.297 ( 0.000 -0.000 -1.365) 1.365 9.297 ( -0.000 0.000 -1.365) 1.365 9.556 ( 0.000 0.000 2.571) 2.571 9.556 ( 0.000 0.000 2.571) 2.571 9.612 ( 0.000 0.000 14.140) 14.140 9.756 ( 0.000 -0.000 -2.817) 2.817 9.756 ( -0.000 -0.000 -2.817) 2.817 9.815 ( -0.000 -0.000 1.891) 1.891 9.821 ( 0.000 0.000 -14.646) 14.646 10.051 ( -0.000 -0.000 22.086) 22.086 10.258 ( 0.000 0.000 23.255) 23.255 10.765 ( -0.000 -0.000 -3.244) 3.244 10.788 ( 0.000 0.000 7.961) 7.961 10.788 ( -0.000 -0.000 7.961) 7.961 10.897 ( 0.000 0.000 -6.736) 6.736 10.930 ( 0.000 0.000 -6.536) 6.536 10.948 ( 0.000 -0.000 2.994) 2.994 10.948 ( -0.000 -0.000 2.994) 2.994 11.293 ( -0.000 0.000 -17.640) 17.640 11.370 ( 0.000 -0.000 9.289) 9.289 11.383 ( 0.000 0.000 -3.081) 3.081 11.383 ( -0.000 -0.000 -3.081) 3.081 11.583 ( 0.000 0.000 -7.506) 7.506 11.699 ( 0.000 0.000 -8.330) 8.330 11.819 ( 0.000 -0.000 6.085) 6.085 11.819 ( 0.000 0.000 6.085) 6.085 12.045 ( -0.000 -0.000 -1.299) 1.299 12.045 ( 0.000 0.000 -1.299) 1.299 12.072 ( 0.000 0.000 -5.563) 5.563 12.136 ( 0.000 0.000 -9.694) 9.694 12.156 ( 0.000 -0.000 13.678) 13.678 12.510 ( 0.000 0.000 3.650) 3.650 12.510 ( -0.000 -0.000 3.650) 3.650 12.537 ( 0.000 0.000 -9.322) 9.322 12.562 ( -0.000 0.000 5.752) 5.752 12.686 ( 0.000 0.000 0.435) 0.435 12.748 ( 0.000 0.000 5.534) 5.534 12.748 ( 0.000 0.000 5.534) 5.534 12.927 ( 0.000 0.000 -11.247) 11.247 12.927 ( -0.000 -0.000 -11.247) 11.247 12.969 ( 0.000 -0.000 3.680) 3.680 13.040 ( 0.000 0.000 15.817) 15.817 13.293 ( 0.000 0.000 14.004) 14.004 13.293 ( 0.000 -0.000 7.042) 7.042 13.328 ( 0.000 0.000 -4.182) 4.182 13.328 ( -0.000 -0.000 -4.182) 4.182 13.664 ( 0.000 0.000 -5.975) 5.975 13.664 ( 0.000 0.000 -5.975) 5.975 13.735 ( -0.000 -0.000 -2.244) 2.244 13.835 ( 0.000 0.000 -9.278) 9.278 13.912 ( 0.000 -0.000 -4.473) 4.473 13.919 ( -0.000 0.000 0.262) 0.262 13.919 ( -0.000 -0.000 0.262) 0.262 14.320 ( -0.000 -0.000 7.861) 7.861 14.337 ( 0.000 0.000 -3.384) 3.384 14.337 ( -0.000 -0.000 -3.384) 3.384 14.448 ( -0.000 0.000 3.868) 3.868 14.518 ( 0.000 0.000 -1.629) 1.629 14.643 ( 0.000 0.000 7.581) 7.581 14.680 ( 0.000 0.000 0.979) 0.979 14.680 ( 0.000 0.000 0.979) 0.979 15.072 ( 0.000 0.000 5.217) 5.217 15.515 ( 0.000 0.000 -3.699) 3.699 15.515 ( 0.000 0.000 -3.699) 3.699 15.884 ( 0.000 0.000 12.622) 12.622 15.884 ( 0.000 0.000 12.622) 12.622 16.009 ( 0.000 0.000 -19.110) 19.110 16.080 ( 0.000 0.000 0.946) 0.946 16.080 ( -0.000 -0.000 0.946) 0.946 16.163 ( -0.000 0.000 5.629) 5.629 16.410 ( 0.000 0.000 5.262) 5.262 16.410 ( 0.000 0.000 5.262) 5.262 16.584 ( 0.000 -0.000 -4.163) 4.163 17.046 ( 0.000 0.000 -12.565) 12.565 17.221 ( 0.000 0.000 8.832) 8.832 17.828 ( 0.000 0.000 -11.001) 11.001 17.828 ( 0.000 0.000 -11.001) 11.001 17.977 ( 0.000 0.000 -10.156) 10.156 18.427 ( 0.000 0.000 -8.271) 8.271 18.474 ( 0.000 0.000 -9.268) 9.268 18.607 ( 0.000 0.000 -11.927) 11.927 18.676 ( 0.000 0.000 -8.355) 8.355 18.676 ( 0.000 0.000 -8.355) 8.355 19.055 ( 0.000 0.000 -30.613) 30.613 19.067 ( 0.000 0.000 -4.844) 4.844 19.067 ( 0.000 0.000 -4.844) 4.844 19.652 ( 0.000 0.000 -11.971) 11.971 19.998 ( 0.000 0.000 -8.698) 8.698 20.450 ( -0.000 -0.000 2.573) 2.573 20.599 ( 0.000 -0.000 -3.183) 3.183 20.617 ( 0.000 0.000 0.159) 0.159 20.828 ( -0.000 0.000 -8.037) 8.037 20.828 ( -0.000 0.000 -8.037) 8.037 21.178 ( 0.000 0.000 -2.669) 2.669 21.178 ( 0.000 0.000 -2.669) 2.669 ======================= Grid point 51 (14/36) ======================= q-point: ( 0.20 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 6.808 0.000 33.804) 34.482 1.745 ( 10.502 0.000 33.744) 35.340 2.582 ( -10.240 0.000 9.941) 14.271 2.633 ( -6.655 0.000 5.042) 8.350 2.788 ( 23.512 0.000 25.071) 34.371 3.199 ( 9.795 0.000 0.039) 9.795 3.264 ( 15.045 0.000 -0.501) 15.053 3.385 ( 1.695 0.000 -1.869) 2.523 3.405 ( 2.601 0.000 -2.978) 3.954 3.616 ( -0.372 0.000 0.368) 0.524 3.880 ( -0.784 0.000 0.194) 0.808 3.911 ( 3.156 0.000 -1.711) 3.589 4.133 ( -2.797 0.000 3.084) 4.163 4.215 ( -3.040 0.000 -1.273) 3.296 4.262 ( 1.242 0.000 -7.016) 7.125 4.583 ( -8.662 0.000 -6.447) 10.798 4.647 ( -2.070 0.000 -6.301) 6.633 4.876 ( -0.455 0.000 -5.588) 5.606 5.054 ( -5.967 0.000 3.329) 6.833 5.072 ( -3.076 0.000 1.412) 3.384 5.144 ( 2.466 0.000 9.249) 9.572 5.257 ( 0.201 0.000 -4.347) 4.352 5.713 ( 0.456 0.000 12.288) 12.296 5.745 ( 4.390 0.000 10.605) 11.478 5.842 ( -6.621 0.000 1.081) 6.708 6.134 ( -5.000 0.000 18.969) 19.617 6.297 ( -5.616 0.000 8.367) 10.077 6.452 ( -8.159 0.000 8.511) 11.790 7.122 ( 6.167 0.000 12.770) 14.181 7.163 ( 8.768 0.000 7.953) 11.838 7.329 ( 10.655 0.000 13.527) 17.219 7.516 ( 3.995 0.000 -6.799) 7.886 7.837 ( -9.443 0.000 9.420) 13.338 7.997 ( -7.337 0.000 -7.504) 10.495 8.009 ( -5.524 0.000 18.200) 19.020 8.110 ( 0.183 0.000 18.811) 18.812 8.201 ( -11.698 0.000 -2.836) 12.037 8.340 ( 7.758 0.000 -1.743) 7.952 8.382 ( -1.145 0.000 9.963) 10.028 8.494 ( 3.496 0.000 -0.360) 3.515 8.742 ( 14.700 0.000 1.504) 14.776 8.871 ( -3.429 0.000 -1.753) 3.851 9.019 ( -4.286 0.000 9.814) 10.709 9.286 ( -1.713 0.000 -2.668) 3.170 9.366 ( -1.995 0.000 -8.284) 8.521 9.486 ( -3.782 0.000 7.064) 8.013 9.585 ( 3.135 0.000 4.488) 5.474 9.672 ( 4.336 0.000 10.743) 11.585 9.769 ( 5.125 0.000 -2.751) 5.816 9.809 ( 3.156 0.000 -2.751) 4.187 9.840 ( 4.496 0.000 3.301) 5.578 9.940 ( 7.068 0.000 -7.016) 9.959 10.045 ( 0.418 0.000 19.453) 19.457 10.248 ( -1.155 0.000 22.369) 22.399 10.640 ( -9.545 0.000 1.865) 9.725 10.744 ( -10.733 0.000 -5.184) 11.919 10.754 ( -9.112 0.000 -3.769) 9.861 10.793 ( -2.869 0.000 8.587) 9.054 10.838 ( 2.948 0.000 4.943) 5.755 11.001 ( 1.288 0.000 1.910) 2.304 11.068 ( 3.724 0.000 -0.899) 3.831 11.205 ( -4.919 0.000 -11.893) 12.870 11.251 ( -8.889 0.000 7.059) 11.351 11.372 ( -0.637 0.000 -3.304) 3.365 11.389 ( -2.430 0.000 -3.714) 4.438 11.555 ( -3.593 0.000 -3.707) 5.162 11.801 ( 0.253 0.000 -0.454) 0.520 11.807 ( 10.455 0.000 -9.557) 14.165 11.956 ( 10.390 0.000 3.183) 10.867 12.007 ( 1.235 0.000 -2.181) 2.507 12.035 ( -1.730 0.000 -5.042) 5.331 12.095 ( 1.538 0.000 -3.913) 4.204 12.124 ( -1.110 0.000 9.861) 9.923 12.277 ( 8.714 0.000 -4.611) 9.859 12.427 ( -3.969 0.000 4.116) 5.718 12.518 ( -0.483 0.000 -2.553) 2.598 12.529 ( -9.735 0.000 1.624) 9.869 12.588 ( 1.425 0.000 -0.399) 1.479 12.614 ( 2.423 0.000 4.792) 5.369 12.728 ( 1.577 0.000 4.148) 4.438 12.767 ( 1.394 0.000 6.762) 6.904 12.898 ( -3.502 0.000 -6.782) 7.633 12.985 ( -2.882 0.000 3.637) 4.640 12.993 ( 3.069 0.000 -7.026) 7.667 13.171 ( 9.959 0.000 6.633) 11.965 13.184 ( -4.927 0.000 -2.787) 5.661 13.294 ( 0.793 0.000 11.379) 11.407 13.385 ( 5.557 0.000 2.290) 6.010 13.392 ( 4.303 0.000 -2.118) 4.796 13.606 ( -5.886 0.000 -8.991) 10.746 13.689 ( -0.350 0.000 -3.509) 3.527 13.724 ( -0.106 0.000 -0.391) 0.405 13.783 ( -1.175 0.000 -4.765) 4.908 13.801 ( -1.654 0.000 -1.729) 2.393 13.975 ( 1.810 0.000 -2.115) 2.783 14.032 ( 1.651 0.000 -2.054) 2.635 14.193 ( -6.739 0.000 4.189) 7.935 14.340 ( -1.753 0.000 -0.289) 1.777 14.405 ( 4.455 0.000 -1.219) 4.619 14.442 ( -2.488 0.000 -0.664) 2.575 14.502 ( 3.981 0.000 2.018) 4.463 14.710 ( 6.860 0.000 0.382) 6.871 14.785 ( 3.961 0.000 2.319) 4.590 14.835 ( 11.919 0.000 1.866) 12.064 15.033 ( -2.441 0.000 5.224) 5.766 15.456 ( -4.272 0.000 -8.007) 9.076 15.464 ( -4.874 0.000 -2.036) 5.282 15.744 ( -8.895 0.000 -2.106) 9.141 15.912 ( 2.711 0.000 12.193) 12.491 15.938 ( 4.573 0.000 11.202) 12.100 16.073 ( -0.692 0.000 1.538) 1.687 16.168 ( 0.505 0.000 4.384) 4.413 16.341 ( -2.313 0.000 5.988) 6.419 16.370 ( -3.721 0.000 5.309) 6.483 16.450 ( 12.271 0.000 -9.050) 15.248 16.598 ( 3.189 0.000 -4.658) 5.645 16.923 ( -9.659 0.000 -10.215) 14.059 17.168 ( -3.965 0.000 4.685) 6.138 17.881 ( 4.910 0.000 -11.088) 12.127 17.997 ( 13.009 0.000 -9.041) 15.842 18.041 ( 5.568 0.000 -10.230) 11.647 18.391 ( -4.764 0.000 -8.552) 9.789 18.449 ( -1.178 0.000 -8.859) 8.937 18.557 ( -4.300 0.000 -10.023) 10.906 18.688 ( 1.568 0.000 -8.433) 8.578 18.703 ( 2.789 0.000 -11.597) 11.927 19.012 ( -2.757 0.000 -11.990) 12.303 19.021 ( -4.362 0.000 -5.295) 6.860 19.149 ( 5.623 0.000 -19.628) 20.418 19.605 ( -4.883 0.000 -11.302) 12.311 19.982 ( -1.170 0.000 -8.224) 8.307 20.306 ( -16.627 0.000 5.989) 17.672 20.436 ( -1.926 0.000 1.897) 2.704 20.514 ( -5.851 0.000 -4.526) 7.397 20.863 ( 3.240 0.000 -7.351) 8.034 21.013 ( 9.946 0.000 -9.604) 13.826 21.146 ( -3.020 0.000 -3.061) 4.301 21.269 ( 4.463 0.000 -6.421) 7.820 ======================= Grid point 52 (15/36) ======================= q-point: ( 0.40 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( 16.432 0.000 19.200) 25.271 2.020 ( 14.991 0.000 24.920) 29.082 2.311 ( -18.648 0.000 4.789) 19.253 2.328 ( -14.040 0.000 16.572) 21.720 3.329 ( 11.526 0.000 6.743) 13.354 3.379 ( 5.516 0.000 1.656) 5.759 3.421 ( 3.955 0.000 -3.499) 5.280 3.501 ( -1.735 0.000 -2.720) 3.226 3.535 ( 16.708 0.000 2.937) 16.965 3.707 ( 15.277 0.000 3.240) 15.617 3.842 ( -6.215 0.000 4.292) 7.553 3.979 ( -6.210 0.000 2.480) 6.686 4.079 ( 6.288 0.000 -2.003) 6.599 4.177 ( 2.400 0.000 2.162) 3.230 4.267 ( -2.074 0.000 -4.892) 5.314 4.327 ( -14.377 0.000 -5.149) 15.272 4.625 ( 2.496 0.000 -1.122) 2.736 4.827 ( -14.568 0.000 6.908) 16.123 4.906 ( 3.221 0.000 -2.546) 4.105 4.990 ( -4.449 0.000 -0.223) 4.454 5.226 ( 4.111 0.000 4.896) 6.393 5.268 ( 0.090 0.000 -1.384) 1.387 5.689 ( -1.312 0.000 11.502) 11.576 5.723 ( -4.129 0.000 2.441) 4.796 5.862 ( 6.560 0.000 10.899) 12.721 6.005 ( -6.955 0.000 13.722) 15.384 6.224 ( -0.290 0.000 7.183) 7.189 6.290 ( -6.287 0.000 7.877) 10.078 7.323 ( 12.632 0.000 14.326) 19.100 7.378 ( 11.094 0.000 12.891) 17.008 7.522 ( 1.655 0.000 8.277) 8.440 7.604 ( -8.663 0.000 11.215) 14.171 7.644 ( 4.882 0.000 -4.472) 6.621 7.811 ( -5.352 0.000 19.116) 19.851 7.816 ( -9.092 0.000 -7.096) 11.533 7.948 ( -11.101 0.000 5.450) 12.366 8.184 ( 5.566 0.000 15.308) 16.289 8.307 ( -5.550 0.000 13.262) 14.377 8.611 ( 15.028 0.000 -5.381) 15.962 8.619 ( 7.375 0.000 -6.021) 9.520 8.766 ( -6.377 0.000 -4.459) 7.781 8.892 ( -10.284 0.000 -1.759) 10.433 9.021 ( 11.459 0.000 -1.122) 11.514 9.205 ( -6.301 0.000 -2.817) 6.902 9.311 ( 0.232 0.000 -0.735) 0.771 9.381 ( -5.266 0.000 3.358) 6.246 9.694 ( 6.940 0.000 5.788) 9.037 9.779 ( 4.724 0.000 10.300) 11.332 9.812 ( -2.811 0.000 2.694) 3.894 9.846 ( -0.563 0.000 5.157) 5.187 10.038 ( 11.932 0.000 1.503) 12.026 10.065 ( 6.462 0.000 1.378) 6.607 10.117 ( 3.420 0.000 2.754) 4.391 10.207 ( -3.269 0.000 16.485) 16.806 10.440 ( -6.851 0.000 5.789) 8.969 10.493 ( -11.431 0.000 -4.227) 12.188 10.600 ( -3.781 0.000 -2.558) 4.565 10.661 ( -7.679 0.000 6.765) 10.234 10.913 ( 4.027 0.000 5.953) 7.187 10.986 ( -2.544 0.000 4.641) 5.292 11.057 ( -1.746 0.000 -1.606) 2.372 11.089 ( -5.177 0.000 2.808) 5.889 11.211 ( 3.946 0.000 -3.848) 5.512 11.306 ( -4.811 0.000 -2.681) 5.508 11.379 ( 1.749 0.000 -3.942) 4.313 11.451 ( -5.044 0.000 -3.097) 5.919 11.852 ( 4.022 0.000 -5.386) 6.722 11.950 ( -5.211 0.000 -7.319) 8.985 11.994 ( 4.684 0.000 2.042) 5.110 12.048 ( -1.691 0.000 6.711) 6.921 12.070 ( 8.350 0.000 -6.017) 10.292 12.175 ( 6.012 0.000 -0.442) 6.028 12.278 ( -2.353 0.000 -3.193) 3.966 12.310 ( 3.297 0.000 0.704) 3.372 12.316 ( -6.828 0.000 2.572) 7.296 12.418 ( 2.074 0.000 2.940) 3.597 12.574 ( 4.325 0.000 2.705) 5.101 12.616 ( 3.110 0.000 -3.571) 4.735 12.633 ( -0.867 0.000 5.207) 5.278 12.760 ( -6.787 0.000 -8.304) 10.725 12.813 ( 3.516 0.000 6.163) 7.096 12.816 ( 3.287 0.000 2.108) 3.905 12.910 ( -4.316 0.000 1.924) 4.726 12.922 ( -6.570 0.000 4.286) 7.844 13.244 ( 7.721 0.000 -13.480) 15.534 13.269 ( 2.194 0.000 10.239) 10.472 13.305 ( -0.862 0.000 9.303) 9.342 13.410 ( -6.783 0.000 -10.672) 12.645 13.540 ( 6.210 0.000 0.310) 6.218 13.554 ( 5.659 0.000 -3.061) 6.434 13.635 ( -3.719 0.000 -2.408) 4.431 13.708 ( -7.317 0.000 -1.175) 7.411 13.795 ( 6.989 0.000 -0.282) 6.995 13.845 ( 3.302 0.000 -3.370) 4.719 14.010 ( 2.657 0.000 0.269) 2.671 14.018 ( 0.184 0.000 -2.272) 2.280 14.082 ( -4.184 0.000 2.716) 4.988 14.170 ( -11.202 0.000 -0.500) 11.213 14.510 ( 4.364 0.000 -1.788) 4.716 14.544 ( 8.596 0.000 0.934) 8.647 14.554 ( 0.364 0.000 -0.331) 0.492 14.726 ( -7.839 0.000 2.181) 8.137 14.869 ( 7.488 0.000 -1.946) 7.736 14.992 ( -3.640 0.000 0.894) 3.748 15.096 ( 12.265 0.000 2.061) 12.437 15.318 ( -9.031 0.000 0.821) 9.068 15.456 ( 5.176 0.000 -5.358) 7.450 15.597 ( -6.895 0.000 -0.568) 6.918 15.986 ( 3.921 0.000 9.482) 10.261 16.049 ( -1.894 0.000 4.374) 4.767 16.066 ( 7.291 0.000 9.463) 11.946 16.193 ( 2.328 0.000 3.219) 3.973 16.222 ( -7.316 0.000 7.684) 10.610 16.273 ( -5.020 0.000 4.661) 6.850 16.564 ( 3.290 0.000 -6.326) 7.130 16.671 ( -5.707 0.000 -7.435) 9.373 16.865 ( 9.463 0.000 -4.695) 10.564 17.055 ( -7.372 0.000 -0.208) 7.375 18.016 ( 7.578 0.000 -10.692) 13.105 18.137 ( -0.455 0.000 -10.884) 10.893 18.261 ( 11.176 0.000 -8.152) 13.834 18.299 ( 0.064 0.000 -8.407) 8.407 18.390 ( -4.900 0.000 -9.494) 10.685 18.443 ( -6.787 0.000 -9.460) 11.643 18.762 ( 5.649 0.000 -7.497) 9.387 18.797 ( 6.115 0.000 -10.379) 12.047 18.900 ( -6.887 0.000 -6.327) 9.352 18.927 ( -5.594 0.000 -8.675) 10.322 19.283 ( 7.302 0.000 -17.044) 18.542 19.453 ( -8.801 0.000 -12.199) 15.042 19.978 ( 1.443 0.000 -6.019) 6.189 20.060 ( -7.095 0.000 -0.264) 7.100 20.404 ( -0.792 0.000 -0.305) 0.849 20.421 ( -2.703 0.000 -3.613) 4.513 20.953 ( 5.117 0.000 -5.783) 7.722 21.061 ( -4.981 0.000 -4.175) 6.499 21.191 ( 6.991 0.000 -8.718) 11.175 21.290 ( -2.272 0.000 -8.218) 8.526 ======================= Grid point 56 (16/36) ======================= q-point: ( 0.20 0.20 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( 6.819 6.819 27.890) 29.510 1.942 ( 12.770 12.770 29.520) 34.606 2.621 ( -1.031 -1.031 5.379) 5.573 2.645 ( -3.601 -3.601 1.508) 5.311 2.952 ( 17.354 17.354 27.154) 36.601 3.075 ( 0.211 0.211 1.066) 1.107 3.329 ( -0.336 -0.336 2.217) 2.267 3.471 ( 7.303 7.303 -0.999) 10.376 3.481 ( 6.480 6.480 -5.529) 10.703 3.584 ( -2.124 -2.124 2.707) 4.043 3.888 ( 2.255 2.255 -1.445) 3.502 3.963 ( 4.306 4.306 0.486) 6.109 4.044 ( -6.530 -6.530 4.612) 10.322 4.245 ( -0.158 -0.158 -8.662) 8.665 4.257 ( 0.284 0.284 0.043) 0.405 4.543 ( -5.005 -5.005 -5.237) 8.805 4.640 ( -0.272 -0.272 -4.882) 4.897 4.863 ( -0.583 -0.583 -4.748) 4.819 5.007 ( -4.796 -4.796 3.919) 7.834 5.044 ( -3.030 -3.030 1.776) 4.639 5.157 ( 1.608 1.608 7.687) 8.017 5.229 ( -1.915 -1.915 -3.594) 4.500 5.691 ( -0.470 -0.470 11.082) 11.102 5.742 ( -6.297 -6.297 8.778) 12.504 5.824 ( 3.423 3.423 6.076) 7.769 6.113 ( -2.328 -2.328 15.447) 15.794 6.222 ( -5.678 -5.678 7.840) 11.223 6.397 ( -5.515 -5.515 10.722) 13.259 7.091 ( 0.882 0.882 4.984) 5.138 7.265 ( 7.142 7.142 17.865) 20.523 7.448 ( 8.499 8.499 9.454) 15.292 7.570 ( 4.939 4.939 -6.389) 9.466 7.713 ( -6.818 -6.818 14.962) 17.799 7.993 ( -1.740 -1.740 0.271) 2.476 8.016 ( -1.398 -1.398 7.653) 7.904 8.156 ( 0.477 0.477 11.457) 11.477 8.196 ( -0.388 -0.388 6.892) 6.914 8.286 ( -0.589 -0.589 0.560) 1.004 8.366 ( -1.273 -1.273 -1.474) 2.327 8.578 ( 2.904 2.904 3.588) 5.454 8.807 ( 9.138 9.138 1.230) 12.982 8.830 ( -3.796 -3.796 -3.339) 6.322 9.026 ( 0.514 0.514 9.886) 9.913 9.163 ( -6.701 -6.701 -5.436) 10.926 9.387 ( -3.278 -3.278 -0.258) 4.643 9.533 ( 1.197 1.197 1.244) 2.100 9.559 ( 0.507 0.507 2.050) 2.172 9.711 ( 0.194 0.194 -6.861) 6.867 9.747 ( 4.558 4.558 13.429) 14.896 9.828 ( 1.275 1.275 1.751) 2.513 9.843 ( 1.604 1.604 2.297) 3.228 10.031 ( 0.133 0.133 17.400) 17.401 10.068 ( 8.132 8.132 -3.240) 11.948 10.263 ( -0.064 -0.064 22.690) 22.690 10.489 ( -12.999 -12.999 -8.531) 20.267 10.564 ( -7.507 -7.507 4.914) 11.698 10.736 ( -1.197 -1.197 7.451) 7.641 10.897 ( 1.538 1.538 8.571) 8.843 10.912 ( -0.042 -0.042 -5.167) 5.167 10.962 ( 0.703 0.703 1.209) 1.565 11.084 ( 0.295 0.295 0.103) 0.429 11.175 ( -2.273 -2.273 -10.869) 11.334 11.208 ( -3.984 -3.984 7.816) 9.635 11.329 ( -3.451 -3.451 -2.850) 5.652 11.404 ( -0.658 -0.658 -3.238) 3.369 11.500 ( -4.739 -4.739 -1.154) 6.801 11.745 ( 0.894 0.894 -6.325) 6.450 11.833 ( 0.915 0.915 -4.546) 4.726 11.938 ( -1.309 -1.309 -7.885) 8.099 12.016 ( -3.102 -3.102 -9.217) 10.208 12.029 ( -0.170 -0.170 4.250) 4.257 12.123 ( 6.072 6.072 1.982) 8.813 12.170 ( 4.885 4.885 4.040) 8.003 12.321 ( 2.721 2.721 -0.294) 3.859 12.432 ( -5.074 -5.074 -4.118) 8.274 12.442 ( -2.332 -2.332 5.933) 6.789 12.525 ( 2.160 2.160 1.623) 3.459 12.604 ( -0.857 -0.857 7.455) 7.553 12.633 ( 2.725 2.725 2.199) 4.437 12.724 ( 1.336 1.336 3.104) 3.634 12.795 ( 1.029 1.029 2.387) 2.796 12.939 ( -0.992 -0.992 -7.016) 7.155 13.000 ( 2.729 2.729 -5.393) 6.632 13.058 ( 0.183 0.183 7.374) 7.378 13.104 ( -2.712 -2.712 -5.853) 6.998 13.204 ( 2.688 2.688 4.472) 5.869 13.290 ( -1.915 -1.915 2.158) 3.463 13.309 ( 1.565 1.565 4.887) 5.365 13.498 ( -3.812 -3.812 -4.757) 7.190 13.500 ( 4.697 4.697 -0.691) 6.679 13.685 ( -2.230 -2.230 -0.549) 3.201 13.697 ( -1.666 -1.666 -1.686) 2.897 13.795 ( 1.025 1.025 -2.182) 2.620 13.927 ( 7.577 7.577 -6.239) 12.399 13.963 ( 1.053 1.053 -3.233) 3.560 14.013 ( -5.125 -5.125 3.705) 8.140 14.226 ( 3.507 3.507 -3.677) 6.174 14.329 ( -2.045 -2.045 0.705) 2.976 14.388 ( 0.774 0.774 -0.488) 1.199 14.467 ( 0.203 0.203 1.204) 1.238 14.516 ( 2.040 2.040 1.746) 3.372 14.763 ( 5.867 5.867 -3.284) 8.924 14.881 ( 2.835 2.835 2.641) 4.801 14.906 ( 7.685 7.685 2.711) 11.202 14.981 ( -2.722 -2.722 4.620) 6.014 15.341 ( -4.781 -4.781 -6.714) 9.529 15.507 ( -0.922 -0.922 -1.571) 2.042 15.684 ( -5.055 -5.055 0.600) 7.175 15.938 ( 2.892 2.892 12.498) 13.150 15.982 ( 3.591 3.591 7.989) 9.467 16.066 ( 0.576 0.576 1.508) 1.714 16.160 ( -0.700 -0.700 2.886) 3.051 16.305 ( -3.999 -3.999 5.229) 7.702 16.348 ( -1.410 -1.410 7.859) 8.108 16.583 ( -0.245 -0.245 -4.776) 4.789 16.593 ( 9.712 9.712 -8.341) 16.069 16.846 ( -6.934 -6.934 -9.886) 13.924 17.099 ( -4.757 -4.757 2.499) 7.176 18.009 ( 7.415 7.415 -5.195) 11.703 18.048 ( 7.065 7.065 -10.015) 14.147 18.114 ( 6.760 6.760 -12.979) 16.120 18.380 ( -3.417 -3.417 -9.860) 10.980 18.424 ( 0.494 0.494 -7.555) 7.587 18.577 ( -0.059 -0.059 -10.889) 10.889 18.682 ( -0.540 -0.540 -12.053) 12.078 18.696 ( 0.828 0.828 -5.856) 5.972 18.969 ( -4.675 -4.675 -3.547) 7.503 18.997 ( -2.046 -2.046 -10.249) 10.649 19.168 ( 2.258 2.258 -21.869) 22.100 19.549 ( -5.513 -5.513 -10.773) 13.298 19.968 ( -1.011 -1.011 -7.858) 7.987 20.176 ( -9.661 -9.661 4.371) 14.345 20.403 ( -1.819 -1.819 1.960) 3.233 20.460 ( -3.252 -3.252 -4.698) 6.574 20.943 ( 1.724 1.724 -9.985) 10.278 21.015 ( 3.726 3.726 -3.805) 6.499 21.162 ( 0.997 0.997 -6.679) 6.826 21.310 ( 2.414 2.414 -7.895) 8.601 ======================= Grid point 57 (17/36) ======================= q-point: ( 0.40 0.20 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.954 ( 14.937 4.949 15.113) 21.818 2.163 ( 3.538 8.150 16.696) 18.913 2.434 ( -7.179 12.607 9.116) 17.134 2.533 ( -8.608 15.731 15.429) 23.656 3.156 ( 6.422 -11.787 -1.194) 13.476 3.262 ( -0.717 -8.488 2.461) 8.867 3.437 ( 12.510 -1.474 6.626) 14.233 3.535 ( 1.455 2.192 -3.545) 4.414 3.597 ( 4.507 3.658 -2.406) 6.283 3.688 ( 8.855 2.133 8.427) 12.408 3.874 ( -5.094 -6.372 6.924) 10.700 3.969 ( 0.387 7.770 4.008) 8.751 4.107 ( 9.429 2.917 -1.404) 9.969 4.207 ( -0.706 1.368 -2.862) 3.250 4.257 ( -1.513 -1.282 -4.757) 5.154 4.365 ( -11.359 1.945 -3.187) 11.957 4.648 ( 2.935 2.197 0.459) 3.695 4.823 ( -12.045 -0.713 6.462) 13.688 4.887 ( 2.882 -1.607 -1.987) 3.852 4.964 ( -4.112 -2.417 0.641) 4.813 5.198 ( 1.512 -3.307 2.796) 4.587 5.210 ( -0.042 -5.200 -1.914) 5.541 5.638 ( -1.315 -3.465 9.685) 10.370 5.670 ( -2.500 -1.774 9.352) 9.842 5.909 ( 4.742 2.624 9.192) 10.670 6.019 ( -5.809 0.599 10.560) 12.067 6.165 ( 1.068 -5.393 8.554) 10.169 6.254 ( -6.855 -3.703 10.837) 13.347 7.174 ( 6.398 -6.130 7.967) 11.916 7.314 ( -5.222 -8.783 10.145) 14.399 7.606 ( 9.905 10.852 17.329) 22.719 7.698 ( 5.995 6.556 0.134) 8.885 7.769 ( 9.515 9.391 4.186) 14.009 7.881 ( -5.603 6.812 6.256) 10.813 7.915 ( -7.971 5.618 6.635) 11.795 8.059 ( -13.820 10.269 2.531) 17.403 8.173 ( 3.969 -1.484 13.932) 14.562 8.250 ( -1.382 -5.104 9.498) 10.870 8.508 ( 10.269 -6.466 -3.105) 12.526 8.660 ( 3.633 -1.349 -4.077) 5.625 8.727 ( -3.156 -3.022 -7.731) 8.880 8.897 ( -9.916 -1.419 -8.498) 13.136 9.049 ( 7.583 2.994 2.912) 8.657 9.110 ( 0.957 -4.017 3.874) 5.662 9.330 ( -0.162 -1.845 4.518) 4.883 9.428 ( -7.610 3.583 0.653) 8.437 9.625 ( 5.633 -2.938 2.894) 6.981 9.746 ( -3.742 -4.576 1.555) 6.112 9.844 ( 3.629 3.911 9.866) 11.216 9.874 ( 0.720 2.455 4.775) 5.417 9.898 ( 8.596 -6.704 -1.970) 11.077 10.060 ( -1.269 -1.035 8.388) 8.546 10.211 ( 2.289 -0.588 7.826) 8.175 10.235 ( -0.095 2.395 5.109) 5.644 10.277 ( -3.039 -8.325 3.705) 9.605 10.382 ( -8.609 -3.393 12.218) 15.327 10.726 ( 0.431 4.755 2.793) 5.531 10.799 ( -6.129 8.880 -3.303) 11.284 10.931 ( 2.024 1.512 4.643) 5.286 10.981 ( -1.441 -0.344 2.958) 3.308 11.067 ( -0.638 0.196 -0.927) 1.143 11.101 ( -4.312 0.582 3.000) 5.285 11.179 ( 2.588 -2.624 -2.094) 4.239 11.252 ( -3.906 -4.295 -1.664) 6.040 11.381 ( -0.247 -0.344 -3.167) 3.195 11.411 ( -3.162 -3.593 -2.058) 5.210 11.796 ( 3.350 -3.282 -7.572) 8.907 11.868 ( -1.158 -6.984 -4.477) 8.376 11.902 ( 0.297 -4.098 -5.225) 6.647 11.969 ( -3.632 -5.894 1.293) 7.043 12.056 ( 7.281 -0.590 -9.416) 11.918 12.214 ( -3.221 0.240 0.436) 3.259 12.266 ( -0.927 -0.326 0.062) 0.985 12.337 ( 6.819 3.139 3.558) 8.307 12.358 ( -4.180 1.285 5.135) 6.745 12.411 ( 0.892 -0.441 3.727) 3.858 12.576 ( 1.571 1.558 2.886) 3.637 12.593 ( 1.082 0.783 4.850) 5.030 12.702 ( 2.370 2.889 4.321) 5.713 12.765 ( -1.663 0.465 -0.986) 1.988 12.833 ( 4.016 -0.091 3.117) 5.084 12.867 ( 1.257 4.560 -3.733) 6.026 12.950 ( -6.273 0.836 4.041) 7.509 12.981 ( -5.909 3.475 -1.368) 6.990 13.169 ( 5.894 -3.766 -9.797) 12.038 13.237 ( 0.250 -1.052 2.743) 2.949 13.281 ( 0.449 -1.795 3.305) 3.788 13.340 ( -3.142 -3.115 0.838) 4.503 13.516 ( 5.125 -3.556 -1.828) 6.500 13.537 ( 0.751 -2.675 -3.677) 4.609 13.635 ( -0.384 0.765 -1.204) 1.477 13.735 ( -4.035 3.086 0.688) 5.127 13.834 ( 5.735 2.523 -0.772) 6.313 13.914 ( 3.239 0.513 -0.760) 3.366 13.928 ( -2.980 2.176 -1.403) 3.948 14.070 ( -3.408 4.787 -2.441) 6.363 14.200 ( 0.336 6.406 -3.506) 7.310 14.271 ( -2.898 3.171 -1.432) 4.528 14.473 ( 2.521 1.235 -1.114) 3.020 14.491 ( 2.844 -2.375 -1.885) 4.158 14.585 ( 5.664 -0.794 3.009) 6.463 14.761 ( -9.239 -0.186 4.048) 10.089 14.894 ( 5.678 2.719 -3.077) 7.007 14.975 ( -1.667 0.774 0.177) 1.846 15.121 ( 10.537 2.245 2.318) 11.020 15.284 ( -3.571 -1.202 -0.661) 3.826 15.469 ( 0.668 -0.655 -1.256) 1.566 15.565 ( -6.214 -2.962 1.185) 6.985 16.014 ( 3.393 2.569 8.924) 9.887 16.038 ( 1.177 -0.386 1.164) 1.700 16.122 ( 3.579 3.680 8.603) 10.018 16.146 ( -0.147 -2.792 2.908) 4.035 16.227 ( -2.063 -1.118 5.584) 6.057 16.282 ( -4.658 2.429 8.030) 9.595 16.579 ( 1.569 0.170 -6.252) 6.448 16.667 ( -6.304 -1.027 -7.682) 9.990 16.830 ( 8.944 -2.091 -4.622) 10.283 16.991 ( -6.228 -4.721 -1.042) 7.884 18.126 ( 5.621 9.045 -7.178) 12.843 18.197 ( 2.399 4.989 -9.639) 11.116 18.298 ( 3.744 2.924 -12.096) 12.995 18.327 ( 5.610 2.211 -8.491) 10.414 18.399 ( -2.740 3.468 -8.490) 9.571 18.518 ( -6.193 5.342 -7.282) 10.951 18.700 ( 4.359 -5.033 -8.678) 10.938 18.781 ( 5.721 -2.383 -7.299) 9.575 18.839 ( -6.789 -4.763 -5.035) 9.702 18.919 ( -5.596 -1.898 -7.739) 9.737 19.250 ( 5.582 -2.680 -19.437) 20.400 19.396 ( -8.163 -5.179 -13.228) 16.384 19.962 ( 0.959 -1.246 -6.333) 6.525 20.020 ( -4.917 -3.156 -2.154) 6.227 20.380 ( -0.161 -1.574 -0.374) 1.626 20.401 ( -2.137 -1.511 -3.002) 3.983 20.976 ( 2.512 1.195 -6.927) 7.465 21.034 ( -2.306 -1.556 -4.379) 5.188 21.237 ( 5.193 3.510 -8.947) 10.925 21.317 ( -1.977 1.990 -8.876) 9.308 ======================= Grid point 62 (18/36) ======================= q-point: ( 0.40 0.40 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.124 ( 9.842 9.842 7.210) 15.675 2.258 ( -0.690 -0.690 4.728) 4.828 2.707 ( 10.260 10.260 14.933) 20.822 2.793 ( 4.326 4.326 14.439) 15.681 2.983 ( -1.745 -1.745 1.217) 2.752 3.069 ( -8.223 -8.223 0.995) 11.672 3.450 ( 5.151 5.151 11.505) 13.617 3.567 ( -0.461 -0.461 -0.942) 1.145 3.620 ( -0.141 -0.141 -6.237) 6.240 3.671 ( -7.742 -7.742 4.921) 12.004 3.905 ( 12.294 12.294 9.718) 19.918 4.101 ( -1.157 -1.157 3.369) 3.745 4.180 ( 4.060 4.060 1.596) 5.960 4.210 ( 0.045 0.045 -5.992) 5.992 4.239 ( 1.476 1.476 -3.651) 4.205 4.342 ( -4.662 -4.662 1.534) 6.769 4.693 ( 2.054 2.054 2.299) 3.704 4.770 ( -4.638 -4.638 5.064) 8.287 4.872 ( 0.956 0.956 1.062) 1.719 4.910 ( -2.264 -2.264 3.049) 4.421 5.103 ( -3.196 -3.196 -3.094) 5.478 5.110 ( -3.627 -3.627 -1.497) 5.343 5.621 ( 1.783 1.783 10.116) 10.426 5.658 ( -0.780 -0.780 10.127) 10.187 5.953 ( 2.324 2.324 7.946) 8.599 6.027 ( -2.853 -2.853 4.693) 6.188 6.050 ( -0.407 -0.407 15.276) 15.287 6.142 ( -6.275 -6.275 14.111) 16.669 7.115 ( 0.264 0.264 6.516) 6.527 7.170 ( -4.864 -4.864 7.922) 10.491 7.831 ( 9.323 9.323 19.173) 23.269 7.865 ( 8.069 8.069 -1.434) 11.502 7.983 ( 2.296 2.296 17.950) 18.242 8.013 ( 11.828 11.828 4.439) 17.307 8.035 ( 3.388 3.388 -2.131) 5.244 8.095 ( -4.197 -4.197 11.923) 13.319 8.140 ( -2.391 -2.391 4.036) 5.265 8.295 ( -2.001 -2.001 0.072) 2.831 8.330 ( 1.508 1.508 -2.042) 2.952 8.551 ( -9.016 -9.016 -2.743) 13.042 8.677 ( 0.216 0.216 -11.820) 11.823 8.776 ( -8.090 -8.090 -13.104) 17.396 9.121 ( 3.370 3.370 7.773) 9.117 9.142 ( 4.256 4.256 4.045) 7.253 9.273 ( -1.251 -1.251 11.615) 11.749 9.382 ( -7.690 -7.690 6.200) 12.518 9.646 ( 4.610 4.610 -1.566) 6.705 9.746 ( 0.855 0.855 -6.325) 6.440 9.787 ( -0.395 -0.395 -0.100) 0.568 9.896 ( -2.315 -2.315 0.662) 3.340 9.916 ( 2.950 2.950 6.509) 7.731 9.998 ( -6.513 -6.513 -3.678) 9.918 10.122 ( 2.210 2.210 17.899) 18.169 10.197 ( -3.396 -3.396 16.272) 16.965 10.300 ( 1.577 1.577 11.400) 11.616 10.328 ( -1.955 -1.955 17.786) 17.999 10.822 ( 3.993 3.993 -2.687) 6.254 10.883 ( -1.217 -1.217 -4.944) 5.235 10.963 ( 1.516 1.516 2.845) 3.563 10.978 ( 0.214 0.214 2.418) 2.436 11.064 ( 0.593 0.593 0.159) 0.853 11.106 ( -1.197 -1.197 7.580) 7.767 11.117 ( -1.356 -1.356 -3.764) 4.224 11.162 ( -3.680 -3.680 -0.059) 5.205 11.363 ( -0.049 -0.049 -2.821) 2.822 11.376 ( -0.282 -0.282 -3.335) 3.359 11.758 ( -0.572 -0.572 -10.439) 10.470 11.772 ( -2.216 -2.216 -8.729) 9.275 11.836 ( -1.556 -1.556 -4.344) 4.869 11.861 ( -3.818 -3.818 -1.773) 5.683 12.073 ( 2.424 2.424 -11.557) 12.054 12.147 ( -4.310 -4.310 -9.039) 10.902 12.306 ( 2.842 2.842 9.030) 9.885 12.365 ( -0.983 -0.983 8.857) 8.966 12.380 ( -1.341 -1.341 9.465) 9.653 12.384 ( 0.271 0.271 9.918) 9.925 12.623 ( 3.410 3.410 2.726) 5.540 12.645 ( 2.370 2.370 2.968) 4.477 12.784 ( 2.855 2.855 4.702) 6.198 12.805 ( -0.126 -0.126 3.391) 3.396 12.807 ( 1.007 1.007 -0.031) 1.425 12.841 ( -2.725 -2.725 -0.823) 3.940 12.947 ( -2.047 -2.047 -1.861) 3.441 12.957 ( -3.025 -3.025 -7.349) 8.504 13.204 ( 5.432 5.432 -2.882) 8.205 13.269 ( 1.184 1.184 3.067) 3.494 13.278 ( 0.465 0.465 1.397) 1.544 13.302 ( -1.329 -1.329 4.879) 5.229 13.441 ( -1.581 -1.581 -4.610) 5.123 13.464 ( -2.896 -2.896 -4.833) 6.335 13.650 ( 1.076 1.076 -1.351) 2.035 13.717 ( -4.679 -4.679 1.187) 6.723 13.945 ( 4.957 4.957 -3.907) 8.026 13.949 ( 8.261 8.261 -3.269) 12.131 14.021 ( 1.354 1.354 -3.920) 4.362 14.163 ( -5.157 -5.157 -4.754) 8.706 14.188 ( 1.706 1.706 0.901) 2.576 14.253 ( -2.226 -2.226 0.240) 3.157 14.532 ( 2.423 2.423 1.268) 3.653 14.556 ( 0.038 0.038 3.064) 3.064 14.558 ( 5.440 5.440 -4.378) 8.852 14.688 ( -5.191 -5.191 1.198) 7.438 14.941 ( 1.838 1.838 -2.766) 3.795 14.987 ( -1.586 -1.586 -0.693) 2.347 15.221 ( 7.077 7.077 3.411) 10.573 15.313 ( 1.934 1.934 2.577) 3.758 15.413 ( -2.533 -2.533 0.954) 3.707 15.480 ( -5.174 -5.174 3.151) 7.967 16.030 ( 0.174 0.174 -4.263) 4.270 16.051 ( -0.997 -0.997 -1.374) 1.969 16.117 ( 1.702 1.702 9.537) 9.836 16.154 ( -0.897 -0.897 10.330) 10.408 16.269 ( 4.278 4.278 8.175) 10.170 16.320 ( 0.154 0.154 9.212) 9.215 16.560 ( -0.594 -0.594 -7.672) 7.718 16.603 ( -4.152 -4.152 -7.779) 9.746 16.837 ( 2.502 2.502 -3.600) 5.047 16.903 ( -3.645 -3.645 -2.236) 5.619 18.270 ( 3.422 3.422 -13.230) 14.087 18.307 ( -0.091 -0.091 -14.257) 14.257 18.351 ( 8.435 8.435 -1.473) 12.020 18.452 ( 7.071 7.071 -11.640) 15.346 18.502 ( 2.620 2.620 3.320) 4.975 18.584 ( 0.239 0.239 -10.300) 10.306 18.632 ( -0.564 -0.564 -9.540) 9.574 18.683 ( -6.144 -6.144 0.214) 8.692 18.744 ( -1.247 -1.247 -5.517) 5.792 18.838 ( -5.746 -5.746 -6.400) 10.344 19.213 ( 0.195 0.195 -22.325) 22.327 19.274 ( -5.350 -5.350 -18.116) 19.632 19.944 ( -0.167 -0.167 -6.540) 6.544 19.962 ( -1.968 -1.968 -5.230) 5.924 20.361 ( -0.130 -0.130 -1.059) 1.074 20.372 ( -1.089 -1.089 -2.042) 2.557 20.989 ( 0.553 0.553 -7.022) 7.065 21.008 ( -1.124 -1.124 -5.632) 5.852 21.309 ( 2.927 2.927 -9.526) 10.387 21.342 ( -0.071 -0.071 -9.621) 9.621 ======================= Grid point 75 (19/36) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.327 ( 0.000 0.000 32.927) 32.927 2.327 ( 0.000 0.000 32.927) 32.927 2.662 ( 0.000 0.000 -5.124) 5.124 2.864 ( 0.000 0.000 8.926) 8.926 3.099 ( 0.000 0.000 26.570) 26.570 3.104 ( 0.000 0.000 2.036) 2.036 3.104 ( 0.000 0.000 2.036) 2.036 3.339 ( 0.000 0.000 -1.423) 1.423 3.339 ( 0.000 0.000 -1.423) 1.423 3.600 ( 0.000 0.000 -1.167) 1.167 3.861 ( 0.000 0.000 -1.819) 1.819 3.861 ( 0.000 -0.000 -1.819) 1.819 3.992 ( 0.000 0.000 -13.793) 13.793 4.218 ( -0.000 0.000 3.338) 3.338 4.266 ( 0.000 0.000 -1.048) 1.048 4.510 ( -0.000 -0.000 -9.480) 9.480 4.510 ( 0.000 0.000 -9.480) 9.480 4.732 ( -0.000 -0.000 -8.475) 8.475 5.146 ( -0.000 0.000 1.578) 1.578 5.146 ( -0.000 -0.000 1.578) 1.578 5.166 ( -0.000 -0.000 -3.644) 3.644 5.284 ( 0.000 0.000 4.150) 4.150 5.913 ( 0.000 -0.000 11.206) 11.206 5.913 ( 0.000 0.000 11.206) 11.206 5.980 ( 0.000 0.000 7.621) 7.621 6.534 ( -0.000 -0.000 6.755) 6.755 6.607 ( 0.000 0.000 18.789) 18.789 6.800 ( 0.000 0.000 16.223) 16.223 7.146 ( 0.000 0.000 2.709) 2.709 7.146 ( -0.000 0.000 2.709) 2.709 7.347 ( 0.000 0.000 -5.819) 5.819 7.806 ( -0.000 0.000 37.465) 37.465 7.940 ( 0.000 0.000 -6.425) 6.425 7.940 ( -0.000 0.000 -6.425) 6.425 8.055 ( 0.000 0.000 8.607) 8.607 8.355 ( 0.000 0.000 -1.776) 1.776 8.355 ( -0.000 -0.000 -1.776) 1.776 8.582 ( 0.000 0.000 2.727) 2.727 8.664 ( -0.000 -0.000 26.754) 26.754 8.664 ( 0.000 -0.000 26.754) 26.754 8.858 ( 0.000 -0.000 19.594) 19.594 8.896 ( -0.000 0.000 5.574) 5.574 9.165 ( 0.000 0.000 -6.836) 6.836 9.165 ( 0.000 0.000 -6.836) 6.836 9.409 ( 0.000 0.000 16.278) 16.278 9.486 ( -0.000 -0.000 -19.475) 19.475 9.551 ( -0.000 -0.000 -4.140) 4.140 9.551 ( 0.000 0.000 -4.140) 4.140 9.778 ( 0.000 0.000 -6.845) 6.845 9.889 ( 0.000 0.000 13.016) 13.016 9.889 ( -0.000 0.000 13.016) 13.016 9.919 ( 0.000 0.000 17.361) 17.361 10.535 ( -0.000 0.000 25.015) 25.015 10.668 ( 0.000 0.000 9.529) 9.529 10.727 ( 0.000 0.000 -18.869) 18.869 10.767 ( 0.000 0.000 11.705) 11.705 10.796 ( -0.000 -0.000 -2.811) 2.811 10.836 ( 0.000 0.000 0.729) 0.729 10.836 ( 0.000 0.000 0.729) 0.729 10.913 ( 0.000 0.000 -13.895) 13.895 11.089 ( 0.000 0.000 8.021) 8.021 11.089 ( -0.000 -0.000 8.021) 8.021 11.286 ( 0.000 0.000 -8.342) 8.342 11.286 ( -0.000 -0.000 -8.342) 8.342 11.385 ( 0.000 0.000 -12.334) 12.334 11.547 ( 0.000 -0.000 -7.948) 7.948 11.595 ( 0.000 0.000 13.417) 13.417 11.932 ( 0.000 0.000 3.786) 3.786 11.932 ( 0.000 0.000 3.786) 3.786 11.976 ( 0.000 0.000 -5.933) 5.933 11.988 ( 0.000 0.000 -6.567) 6.567 12.016 ( 0.000 0.000 -0.088) 0.088 12.016 ( 0.000 0.000 -0.088) 0.088 12.394 ( -0.000 0.000 -3.377) 3.377 12.410 ( 0.000 0.000 11.144) 11.144 12.563 ( 0.000 0.000 1.330) 1.330 12.563 ( 0.000 0.000 1.330) 1.330 12.632 ( 0.000 0.000 -6.320) 6.320 12.650 ( -0.000 0.000 -5.439) 5.439 12.650 ( 0.000 0.000 -5.439) 5.439 12.698 ( 0.000 0.000 8.049) 8.049 12.919 ( 0.000 0.000 2.659) 2.659 12.919 ( 0.000 0.000 2.659) 2.659 13.000 ( 0.000 -0.000 -0.885) 0.885 13.146 ( -0.000 -0.000 -9.649) 9.649 13.302 ( 0.000 0.000 0.348) 0.348 13.302 ( 0.000 0.000 0.348) 0.348 13.380 ( 0.000 0.000 1.788) 1.788 13.537 ( 0.000 0.000 -7.026) 7.026 13.537 ( -0.000 -0.000 -7.026) 7.026 13.566 ( 0.000 0.000 26.950) 26.950 13.614 ( 0.000 0.000 -13.169) 13.169 13.772 ( -0.000 -0.000 -9.564) 9.564 13.895 ( -0.000 -0.000 -2.915) 2.915 13.895 ( 0.000 0.000 -2.915) 2.915 14.110 ( 0.000 0.000 32.260) 32.260 14.284 ( 0.000 0.000 -0.969) 0.969 14.284 ( -0.000 0.000 -0.969) 0.969 14.448 ( 0.000 -0.000 -4.427) 4.427 14.485 ( 0.000 0.000 8.422) 8.422 14.534 ( -0.000 0.000 4.733) 4.733 14.706 ( 0.000 0.000 1.717) 1.717 14.706 ( 0.000 0.000 1.717) 1.717 14.767 ( 0.000 0.000 5.094) 5.094 15.157 ( 0.000 -0.000 2.687) 2.687 15.417 ( 0.000 0.000 -6.079) 6.079 15.417 ( 0.000 -0.000 -6.079) 6.079 15.642 ( -0.000 -0.000 -17.815) 17.815 16.111 ( -0.000 0.000 9.447) 9.447 16.111 ( 0.000 0.000 9.447) 9.447 16.117 ( 0.000 0.000 2.999) 2.999 16.117 ( 0.000 0.000 2.999) 2.999 16.305 ( -0.000 0.000 8.963) 8.963 16.541 ( 0.000 0.000 -2.008) 2.008 16.557 ( -0.000 0.000 9.521) 9.521 16.557 ( 0.000 0.000 9.521) 9.521 16.780 ( 0.000 -0.000 -12.604) 12.604 17.344 ( 0.000 -0.000 3.540) 3.540 17.609 ( 0.000 0.000 -10.394) 10.394 17.609 ( 0.000 0.000 -10.394) 10.394 17.741 ( 0.000 0.000 -13.752) 13.752 18.247 ( 0.000 0.000 -9.655) 9.655 18.270 ( 0.000 0.000 -11.046) 11.046 18.285 ( 0.000 0.000 -26.131) 26.131 18.475 ( -0.000 -0.000 -19.894) 19.894 18.475 ( 0.000 0.000 -11.783) 11.783 18.475 ( 0.000 0.000 -13.504) 13.504 18.934 ( -0.000 -0.000 -8.780) 8.780 18.934 ( -0.000 -0.000 -8.780) 8.780 19.358 ( 0.000 0.000 -17.560) 17.560 19.844 ( 0.000 0.000 -6.336) 6.336 20.426 ( 0.000 0.000 -6.355) 6.355 20.559 ( 0.000 0.000 0.594) 0.594 20.623 ( 0.000 0.000 0.408) 0.408 20.677 ( -0.000 0.000 -6.946) 6.946 20.677 ( 0.000 0.000 -6.946) 6.946 21.110 ( 0.000 0.000 -4.059) 4.059 21.110 ( 0.000 0.000 -4.059) 4.059 ======================= Grid point 76 (20/36) ======================= q-point: ( 0.20 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.316 ( -0.332 0.000 29.465) 29.467 2.381 ( 4.988 0.000 30.615) 31.019 2.607 ( -5.384 0.000 0.589) 5.416 2.804 ( -4.876 0.000 12.344) 13.272 3.178 ( 5.643 0.000 -0.692) 5.685 3.233 ( 8.491 0.000 -1.841) 8.688 3.302 ( 17.945 0.000 19.817) 26.734 3.369 ( 1.941 0.000 -1.356) 2.368 3.370 ( 4.763 0.000 -0.385) 4.779 3.622 ( 1.317 0.000 0.203) 1.332 3.866 ( 2.200 0.000 -2.778) 3.543 3.886 ( 2.830 0.000 0.288) 2.844 4.023 ( 2.809 0.000 -12.734) 13.040 4.188 ( -3.343 0.000 2.177) 3.990 4.230 ( -3.183 0.000 -3.457) 4.700 4.438 ( -7.421 0.000 -8.030) 10.934 4.529 ( 1.948 0.000 -5.064) 5.425 4.753 ( 2.733 0.000 -6.644) 7.184 5.101 ( -4.203 0.000 1.151) 4.358 5.111 ( -4.089 0.000 2.304) 4.694 5.179 ( 1.358 0.000 -3.030) 3.321 5.277 ( -0.435 0.000 2.628) 2.664 5.886 ( -1.936 0.000 8.871) 9.080 5.954 ( 3.882 0.000 10.709) 11.391 6.004 ( 1.588 0.000 13.447) 13.540 6.456 ( -6.170 0.000 7.185) 9.470 6.473 ( -10.172 0.000 14.794) 17.954 6.671 ( -9.377 0.000 13.749) 16.642 7.284 ( 10.386 0.000 5.499) 11.752 7.315 ( 13.222 0.000 5.337) 14.259 7.390 ( 4.120 0.000 -5.768) 7.089 7.799 ( -0.541 0.000 26.514) 26.520 7.847 ( -6.961 0.000 -4.195) 8.128 8.013 ( -5.336 0.000 9.357) 10.771 8.016 ( 6.137 0.000 -0.683) 6.174 8.301 ( -4.869 0.000 1.789) 5.187 8.372 ( 4.175 0.000 -1.762) 4.532 8.621 ( -3.256 0.000 28.258) 28.445 8.624 ( -2.684 0.000 24.008) 24.158 8.685 ( 2.855 0.000 6.576) 7.169 8.848 ( -0.239 0.000 1.483) 1.502 8.857 ( -0.623 0.000 16.181) 16.193 9.034 ( -10.937 0.000 -8.496) 13.849 9.185 ( 1.006 0.000 -3.678) 3.813 9.384 ( -1.009 0.000 10.692) 10.739 9.464 ( -1.397 0.000 -10.122) 10.217 9.613 ( 5.078 0.000 -3.428) 6.127 9.645 ( 7.213 0.000 -6.707) 9.849 9.739 ( -1.174 0.000 -5.845) 5.962 9.910 ( -0.653 0.000 13.057) 13.073 9.979 ( 6.354 0.000 10.279) 12.084 10.013 ( 9.188 0.000 12.809) 15.764 10.424 ( -8.156 0.000 13.630) 15.884 10.605 ( -8.661 0.000 -1.801) 8.847 10.615 ( -5.597 0.000 -8.519) 10.194 10.659 ( -5.582 0.000 9.114) 10.688 10.721 ( -4.180 0.000 11.288) 12.037 10.894 ( -2.092 0.000 -11.916) 12.098 10.933 ( 5.160 0.000 4.260) 6.692 10.944 ( 3.569 0.000 4.558) 5.789 11.076 ( -0.606 0.000 3.637) 3.687 11.116 ( 1.120 0.000 5.268) 5.386 11.267 ( -1.269 0.000 -8.262) 8.359 11.296 ( -1.249 0.000 -6.938) 7.050 11.416 ( 0.270 0.000 -8.727) 8.731 11.449 ( -10.155 0.000 11.195) 15.115 11.625 ( 7.873 0.000 -8.827) 11.828 11.830 ( -5.424 0.000 1.055) 5.526 11.924 ( 5.253 0.000 -5.029) 7.272 11.935 ( -2.852 0.000 -1.629) 3.285 12.045 ( 2.614 0.000 -2.717) 3.770 12.057 ( 5.619 0.000 5.199) 7.656 12.193 ( 10.154 0.000 -3.889) 10.874 12.309 ( -4.152 0.000 7.254) 8.358 12.449 ( -12.027 0.000 -5.672) 13.298 12.490 ( 5.670 0.000 0.009) 5.670 12.517 ( -3.528 0.000 3.417) 4.911 12.651 ( 0.561 0.000 -2.306) 2.373 12.688 ( 1.822 0.000 -0.663) 1.939 12.716 ( 1.215 0.000 5.669) 5.798 12.730 ( 6.592 0.000 -7.048) 9.650 12.841 ( -2.324 0.000 4.020) 4.643 12.932 ( 1.421 0.000 1.930) 2.397 13.028 ( -2.472 0.000 -2.661) 3.632 13.168 ( -9.545 0.000 -1.432) 9.652 13.191 ( 4.439 0.000 -10.149) 11.077 13.375 ( -1.031 0.000 -1.205) 1.586 13.404 ( 2.876 0.000 1.299) 3.156 13.435 ( -3.829 0.000 -7.192) 8.148 13.490 ( 5.887 0.000 7.813) 9.783 13.687 ( -2.702 0.000 -3.590) 4.494 13.715 ( 6.870 0.000 10.448) 12.505 13.725 ( 2.317 0.000 -6.242) 6.659 13.919 ( 2.715 0.000 -3.426) 4.371 13.948 ( 1.025 0.000 -4.834) 4.941 14.046 ( -4.332 0.000 26.012) 26.370 14.249 ( -4.443 0.000 1.721) 4.764 14.331 ( -2.630 0.000 0.542) 2.685 14.410 ( 1.823 0.000 -0.724) 1.961 14.427 ( -0.340 0.000 3.813) 3.828 14.547 ( 0.879 0.000 2.494) 2.644 14.731 ( 3.592 0.000 1.705) 3.976 14.837 ( 2.875 0.000 2.548) 3.842 14.879 ( 12.303 0.000 2.469) 12.548 15.111 ( -3.841 0.000 2.175) 4.414 15.278 ( -4.942 0.000 -8.951) 10.225 15.405 ( -1.591 0.000 -3.888) 4.201 15.675 ( -0.934 0.000 -4.739) 4.830 16.116 ( 0.048 0.000 2.698) 2.698 16.132 ( 1.662 0.000 9.674) 9.816 16.135 ( 2.166 0.000 7.224) 7.541 16.283 ( -1.286 0.000 7.450) 7.560 16.300 ( 13.688 0.000 -3.653) 14.167 16.470 ( -6.596 0.000 2.741) 7.142 16.524 ( -3.299 0.000 10.325) 10.839 16.559 ( 1.421 0.000 0.119) 1.426 16.747 ( -2.196 0.000 -4.579) 5.079 17.210 ( -8.869 0.000 -0.337) 8.876 17.651 ( 4.387 0.000 -11.751) 12.543 17.802 ( 12.755 0.000 -10.366) 16.437 17.812 ( 5.842 0.000 -12.658) 13.941 18.201 ( -4.893 0.000 -10.360) 11.458 18.254 ( -1.429 0.000 -10.602) 10.698 18.316 ( -6.602 0.000 -20.466) 21.504 18.341 ( 5.060 0.000 -19.487) 20.134 18.491 ( 2.239 0.000 -11.316) 11.535 18.619 ( 5.532 0.000 -17.147) 18.018 18.881 ( -4.987 0.000 -8.956) 10.251 18.946 ( 1.426 0.000 -9.002) 9.115 19.314 ( -4.442 0.000 -17.587) 18.139 19.838 ( 0.075 0.000 -5.658) 5.659 20.378 ( -3.529 0.000 -6.694) 7.568 20.399 ( -14.706 0.000 3.256) 15.062 20.484 ( -5.502 0.000 0.910) 5.577 20.722 ( 4.160 0.000 -6.622) 7.821 20.842 ( 9.705 0.000 -7.773) 12.434 21.071 ( -3.612 0.000 -4.298) 5.615 21.151 ( 1.751 0.000 -5.740) 6.001 ======================= Grid point 77 (21/36) ======================= q-point: ( 0.40 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.349 ( 3.861 0.000 21.531) 21.874 2.468 ( -7.089 0.000 10.941) 13.036 2.517 ( 7.633 0.000 24.954) 26.095 2.676 ( -7.295 0.000 18.308) 19.708 3.286 ( 4.711 0.000 -3.820) 6.065 3.351 ( 4.659 0.000 -3.451) 5.797 3.366 ( -2.507 0.000 -3.663) 4.439 3.440 ( -2.577 0.000 -3.341) 4.219 3.711 ( 17.874 0.000 9.536) 20.259 3.772 ( 15.032 0.000 3.258) 15.381 3.934 ( -2.029 0.000 3.676) 4.199 3.978 ( 7.041 0.000 -3.405) 7.821 4.065 ( -8.328 0.000 0.889) 8.376 4.083 ( 2.531 0.000 -9.865) 10.185 4.152 ( -3.886 0.000 -7.745) 8.665 4.211 ( -13.042 0.000 -6.468) 14.558 4.646 ( 11.341 0.000 2.831) 11.689 4.850 ( 6.150 0.000 -3.072) 6.874 4.937 ( -13.035 0.000 4.407) 13.759 4.986 ( -6.488 0.000 -0.364) 6.498 5.222 ( 2.444 0.000 -2.273) 3.337 5.263 ( -1.268 0.000 -0.863) 1.534 5.884 ( 2.768 0.000 12.524) 12.826 5.982 ( -4.577 0.000 16.015) 16.656 6.071 ( 7.410 0.000 10.285) 12.676 6.255 ( -10.151 0.000 11.410) 15.272 6.380 ( 0.933 0.000 8.680) 8.730 6.483 ( -7.889 0.000 11.885) 14.265 7.502 ( 6.661 0.000 -6.814) 9.529 7.517 ( 11.665 0.000 6.445) 13.327 7.580 ( 7.113 0.000 -0.582) 7.136 7.714 ( -1.938 0.000 5.193) 5.542 7.731 ( -7.490 0.000 8.944) 11.665 7.863 ( -8.678 0.000 11.637) 14.516 8.142 ( 5.242 0.000 15.985) 16.822 8.222 ( -2.359 0.000 14.700) 14.888 8.502 ( 6.581 0.000 -2.551) 7.059 8.571 ( -1.736 0.000 13.856) 13.964 8.593 ( 2.917 0.000 10.982) 11.363 8.658 ( -1.390 0.000 18.784) 18.835 8.734 ( -6.784 0.000 9.284) 11.499 8.775 ( -12.689 0.000 -7.548) 14.765 9.018 ( 9.110 0.000 0.858) 9.150 9.161 ( -4.079 0.000 -1.084) 4.220 9.392 ( 1.687 0.000 6.351) 6.571 9.434 ( -1.787 0.000 -0.865) 1.986 9.710 ( 4.003 0.000 -3.943) 5.619 9.756 ( 0.738 0.000 -6.889) 6.928 9.800 ( 6.849 0.000 -6.416) 9.385 9.891 ( -1.809 0.000 2.738) 3.282 10.124 ( 8.428 0.000 5.967) 10.326 10.167 ( 4.587 0.000 11.227) 12.128 10.261 ( -6.377 0.000 6.202) 8.896 10.354 ( -13.027 0.000 -1.015) 13.066 10.593 ( -0.940 0.000 11.251) 11.290 10.596 ( 4.791 0.000 1.373) 4.983 10.630 ( -3.837 0.000 14.395) 14.898 10.768 ( -9.514 0.000 0.616) 9.534 10.994 ( 3.927 0.000 0.866) 4.022 11.029 ( 3.584 0.000 5.326) 6.419 11.070 ( -0.540 0.000 2.237) 2.301 11.112 ( -4.945 0.000 0.639) 4.986 11.223 ( -0.063 0.000 1.430) 1.432 11.259 ( 1.505 0.000 -7.662) 7.809 11.295 ( -4.940 0.000 3.502) 6.055 11.344 ( -5.648 0.000 -5.708) 8.030 11.809 ( 2.335 0.000 0.556) 2.400 11.847 ( 12.227 0.000 -11.269) 16.628 11.872 ( -3.236 0.000 -0.160) 3.240 12.039 ( -0.392 0.000 -7.452) 7.462 12.149 ( 7.728 0.000 -2.673) 8.178 12.158 ( -1.327 0.000 3.634) 3.869 12.199 ( -7.861 0.000 -0.427) 7.873 12.278 ( 9.325 0.000 -0.567) 9.342 12.345 ( -10.095 0.000 -0.210) 10.097 12.421 ( 2.687 0.000 -3.134) 4.128 12.605 ( 0.615 0.000 -1.524) 1.644 12.640 ( 5.910 0.000 3.179) 6.711 12.696 ( -2.911 0.000 5.820) 6.508 12.718 ( -1.558 0.000 3.335) 3.681 12.837 ( 2.107 0.000 0.224) 2.119 12.867 ( 5.616 0.000 -3.297) 6.512 12.929 ( -5.964 0.000 -2.921) 6.641 12.956 ( -2.156 0.000 -1.659) 2.720 13.064 ( 3.276 0.000 -1.265) 3.512 13.225 ( -9.432 0.000 -6.209) 11.292 13.288 ( 4.988 0.000 -7.995) 9.423 13.384 ( -3.477 0.000 -2.322) 4.181 13.500 ( 6.566 0.000 -2.751) 7.120 13.629 ( 6.015 0.000 5.842) 8.385 13.655 ( -7.262 0.000 -4.109) 8.344 13.743 ( 1.223 0.000 6.817) 6.926 13.857 ( 7.112 0.000 6.381) 9.555 13.919 ( 2.381 0.000 4.043) 4.692 13.970 ( -3.810 0.000 12.174) 12.757 14.010 ( 5.462 0.000 -0.555) 5.490 14.130 ( -6.006 0.000 1.895) 6.298 14.130 ( -12.572 0.000 -2.731) 12.865 14.483 ( 3.840 0.000 -0.308) 3.852 14.543 ( -1.569 0.000 -0.408) 1.621 14.564 ( 9.677 0.000 2.206) 9.925 14.757 ( -7.413 0.000 1.324) 7.530 14.863 ( 6.377 0.000 1.439) 6.537 15.002 ( -6.401 0.000 0.260) 6.406 15.137 ( 11.595 0.000 1.934) 11.755 15.327 ( -6.414 0.000 -0.109) 6.415 15.366 ( 10.555 0.000 -3.347) 11.073 15.578 ( -8.201 0.000 -1.016) 8.264 16.124 ( 0.806 0.000 3.471) 3.564 16.145 ( -0.808 0.000 6.019) 6.073 16.195 ( 3.715 0.000 1.818) 4.136 16.303 ( -6.887 0.000 -1.616) 7.074 16.308 ( 4.229 0.000 8.626) 9.607 16.424 ( -5.974 0.000 10.375) 11.972 16.530 ( 5.639 0.000 4.259) 7.067 16.604 ( -0.646 0.000 1.393) 1.536 16.778 ( 8.902 0.000 -3.216) 9.465 17.008 ( -10.840 0.000 -4.106) 11.591 17.785 ( 7.873 0.000 -12.299) 14.603 17.905 ( -0.346 0.000 -12.363) 12.368 18.025 ( 8.386 0.000 -15.274) 17.425 18.107 ( -0.711 0.000 -10.495) 10.519 18.174 ( -6.691 0.000 -17.161) 18.419 18.185 ( -4.974 0.000 -10.965) 12.040 18.520 ( 10.127 0.000 -16.800) 19.616 18.586 ( 6.706 0.000 -10.187) 12.196 18.663 ( -2.272 0.000 -15.709) 15.872 18.743 ( -7.767 0.000 -9.419) 12.209 19.013 ( 5.529 0.000 -11.883) 13.106 19.172 ( -8.689 0.000 -16.146) 18.336 19.885 ( 5.359 0.000 -2.796) 6.044 20.080 ( -13.429 0.000 2.113) 13.595 20.344 ( 0.428 0.000 -4.342) 4.363 20.391 ( -3.724 0.000 -1.053) 3.870 20.836 ( 6.372 0.000 -5.835) 8.640 20.968 ( -6.045 0.000 -4.954) 7.816 21.024 ( 7.452 0.000 -7.984) 10.921 21.137 ( -3.213 0.000 -7.314) 7.988 ======================= Grid point 81 (22/36) ======================= q-point: ( 0.20 0.20 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.264 ( -0.938 -0.938 27.213) 27.245 2.451 ( 1.160 1.160 16.260) 16.343 2.663 ( 4.842 4.842 13.018) 14.709 2.872 ( 3.346 3.346 13.257) 14.077 3.087 ( -1.075 -1.075 1.872) 2.411 3.341 ( -1.782 -1.782 0.266) 2.534 3.364 ( 4.372 4.372 -5.572) 8.323 3.380 ( 8.303 8.303 13.858) 18.165 3.442 ( 5.333 5.333 -2.285) 7.880 3.659 ( 5.114 5.114 4.175) 8.350 3.865 ( 3.416 3.416 -0.980) 4.929 3.950 ( 3.488 3.488 -3.584) 6.097 4.061 ( 3.575 3.575 -8.873) 10.212 4.135 ( -4.591 -4.591 4.232) 7.751 4.191 ( -3.463 -3.463 -7.303) 8.793 4.430 ( -2.645 -2.645 -6.512) 7.510 4.569 ( 3.426 3.426 -1.827) 5.178 4.756 ( 1.257 1.257 -5.878) 6.141 5.067 ( -3.536 -3.536 0.921) 5.085 5.071 ( -3.799 -3.799 2.269) 5.832 5.170 ( -0.691 -0.691 -2.062) 2.282 5.256 ( -1.899 -1.899 1.259) 2.966 5.874 ( -1.942 -1.942 10.012) 10.381 5.907 ( -0.560 -0.560 10.958) 10.987 6.076 ( 3.620 3.620 14.481) 15.360 6.377 ( -6.385 -6.385 7.318) 11.622 6.383 ( -5.503 -5.503 11.948) 14.259 6.681 ( -3.352 -3.352 17.726) 18.349 7.175 ( 1.192 1.192 2.759) 3.233 7.447 ( 5.318 5.318 -5.965) 9.599 7.546 ( 9.897 9.897 6.939) 15.622 7.722 ( -3.223 -3.223 15.139) 15.810 7.900 ( -0.609 -0.609 -4.790) 4.867 8.000 ( 3.552 3.552 5.588) 7.514 8.051 ( 1.177 1.177 14.575) 14.670 8.284 ( -1.776 -1.776 -0.533) 2.567 8.317 ( -1.102 -1.102 4.399) 4.666 8.576 ( -2.202 -2.202 22.219) 22.436 8.625 ( -2.088 -2.088 21.569) 21.770 8.799 ( -3.403 -3.403 4.557) 6.627 8.800 ( -3.437 -3.437 17.227) 17.899 8.807 ( 4.345 4.345 -0.026) 6.145 9.000 ( -4.080 -4.080 -8.041) 9.897 9.148 ( -0.191 -0.191 0.462) 0.535 9.422 ( 2.065 2.065 9.188) 9.641 9.484 ( 0.522 0.522 -11.524) 11.548 9.601 ( -0.997 -0.997 -5.690) 5.862 9.604 ( 0.471 0.471 2.506) 2.593 9.796 ( 4.005 4.005 -6.932) 8.952 9.913 ( 0.567 0.567 9.743) 9.775 10.023 ( 1.905 1.905 12.045) 12.343 10.113 ( 8.429 8.429 8.154) 14.442 10.339 ( -12.381 -12.381 -6.762) 18.770 10.384 ( -2.639 -2.639 16.542) 16.957 10.654 ( -2.640 -2.640 7.146) 8.062 10.710 ( 0.711 0.711 20.209) 20.234 10.746 ( -0.847 -0.847 -12.360) 12.418 10.826 ( -2.811 -2.811 -2.495) 4.693 10.935 ( 1.582 1.582 -4.004) 4.587 11.021 ( 2.793 2.793 6.143) 7.303 11.085 ( -0.873 -0.873 9.952) 10.028 11.111 ( 0.364 0.364 -0.965) 1.094 11.266 ( -1.828 -1.828 -5.178) 5.787 11.287 ( -0.463 -0.463 -8.767) 8.792 11.403 ( -1.533 -1.533 -6.960) 7.290 11.411 ( -4.693 -4.693 11.937) 13.658 11.648 ( 3.984 3.984 -9.957) 11.440 11.694 ( -5.406 -5.406 -3.178) 8.279 11.869 ( -4.234 -4.234 -2.540) 6.504 11.891 ( -2.876 -2.876 -0.220) 4.074 12.081 ( 2.837 2.837 1.519) 4.290 12.203 ( -2.634 -2.634 4.405) 5.769 12.217 ( 6.941 6.941 0.839) 9.852 12.234 ( 4.858 4.858 -8.187) 10.687 12.341 ( -8.259 -8.259 -4.871) 12.656 12.578 ( 5.523 5.523 3.187) 8.436 12.583 ( -0.538 -0.538 5.233) 5.288 12.670 ( 3.581 3.581 1.931) 5.420 12.685 ( 0.541 0.541 -2.716) 2.822 12.738 ( 0.487 0.487 5.652) 5.694 12.762 ( 3.668 3.668 -11.584) 12.693 12.853 ( 1.486 1.486 6.542) 6.872 12.910 ( -1.532 -1.532 0.034) 2.167 13.045 ( -1.702 -1.702 -4.572) 5.167 13.125 ( -6.853 -6.853 -4.277) 10.594 13.200 ( 1.306 1.306 -10.286) 10.450 13.264 ( -0.950 -0.950 0.905) 1.620 13.375 ( 0.436 0.436 3.515) 3.569 13.454 ( 1.258 1.258 -4.434) 4.778 13.567 ( -0.581 -0.581 9.502) 9.538 13.649 ( -0.324 -0.324 -3.119) 3.152 13.780 ( 0.156 0.156 1.300) 1.318 13.795 ( 8.664 8.664 -7.334) 14.280 13.876 ( 0.228 0.228 6.845) 6.853 14.032 ( 1.292 1.292 -3.829) 4.243 14.037 ( -0.578 -0.578 21.881) 21.896 14.171 ( -3.289 -3.289 -0.291) 4.661 14.335 ( -2.970 -2.970 0.619) 4.246 14.372 ( 0.360 0.360 -0.771) 0.924 14.495 ( 1.495 1.495 2.700) 3.429 14.572 ( 2.394 2.394 4.660) 5.760 14.716 ( 3.184 3.184 -1.458) 4.732 14.923 ( 3.635 3.635 1.599) 5.384 14.959 ( 7.256 7.256 2.482) 10.557 15.054 ( -4.254 -4.254 2.462) 6.501 15.198 ( -2.248 -2.248 -6.883) 7.582 15.471 ( 1.458 1.458 -2.199) 3.015 15.663 ( -1.708 -1.708 -2.687) 3.614 16.012 ( -3.915 -3.915 -1.163) 5.658 16.147 ( 0.222 0.222 7.464) 7.470 16.200 ( 4.007 4.007 7.762) 9.611 16.250 ( -1.444 -1.444 7.006) 7.298 16.417 ( -3.773 -3.773 3.952) 6.640 16.462 ( 10.828 10.828 -4.596) 15.988 16.541 ( -0.251 -0.251 11.424) 11.430 16.550 ( -0.631 -0.631 1.199) 1.494 16.683 ( -4.119 -4.119 -4.407) 7.305 17.118 ( -6.755 -6.755 0.200) 9.555 17.790 ( 8.048 8.048 -15.775) 19.452 17.849 ( 3.880 3.880 -13.593) 14.659 17.893 ( 9.340 9.340 -6.691) 14.806 18.134 ( -5.736 -5.736 -15.665) 17.641 18.239 ( 1.066 1.066 -10.601) 10.707 18.341 ( -0.173 -0.173 -12.514) 12.517 18.378 ( 3.297 3.297 -18.867) 19.435 18.528 ( 1.924 1.924 -10.460) 10.808 18.621 ( 1.585 1.585 -19.805) 19.931 18.866 ( -3.280 -3.280 -7.291) 8.642 18.901 ( -2.037 -2.037 -10.487) 10.876 19.264 ( -5.021 -5.021 -17.417) 18.809 19.831 ( -0.186 -0.186 -5.238) 5.244 20.261 ( -11.894 -11.894 4.063) 17.304 20.348 ( -2.082 -2.082 -6.659) 7.281 20.429 ( -3.168 -3.168 0.707) 4.536 20.767 ( 2.704 2.704 -7.563) 8.475 20.914 ( 6.420 6.420 -6.368) 11.089 21.039 ( -2.913 -2.913 -5.396) 6.789 21.170 ( 0.846 0.846 -6.564) 6.672 ======================= Grid point 82 (23/36) ======================= q-point: ( 0.40 0.20 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.299 ( 4.007 -1.422 19.003) 19.473 2.402 ( -4.924 -1.903 10.239) 11.519 2.767 ( 4.974 15.858 21.381) 27.081 2.859 ( -3.414 13.921 16.991) 22.229 3.147 ( 4.909 -7.623 0.624) 9.088 3.260 ( -5.528 -7.825 -1.489) 9.696 3.426 ( 2.897 2.787 -5.284) 6.639 3.478 ( -1.385 1.933 -4.207) 4.833 3.655 ( 15.142 -2.237 8.160) 17.346 3.844 ( 5.994 4.564 6.041) 9.656 3.981 ( -0.113 -1.177 -0.359) 1.236 4.024 ( 6.546 8.508 0.609) 10.752 4.041 ( 0.923 -1.272 -4.343) 4.619 4.097 ( -4.652 -1.769 -8.053) 9.467 4.134 ( 1.848 2.491 -4.424) 5.403 4.295 ( -9.812 5.353 -4.058) 11.891 4.680 ( 9.131 2.758 2.351) 9.824 4.834 ( 5.704 -1.067 -2.961) 6.515 4.922 ( -11.162 -1.539 3.660) 11.847 4.962 ( -6.067 -2.196 -0.419) 6.466 5.170 ( 1.118 -4.620 -1.526) 4.992 5.210 ( -2.326 -5.109 -1.020) 5.705 5.861 ( 1.746 -1.671 13.025) 13.247 5.908 ( -1.027 -3.775 12.550) 13.146 6.114 ( 1.308 0.384 10.454) 10.543 6.206 ( -7.576 -2.750 8.386) 11.631 6.382 ( 4.660 0.488 13.277) 14.080 6.532 ( -8.748 2.613 16.720) 19.050 7.308 ( 9.234 -8.732 5.420) 13.817 7.498 ( -8.004 -9.064 6.458) 13.709 7.600 ( 7.854 5.982 -3.962) 10.638 7.776 ( -8.273 7.746 -3.977) 12.010 7.866 ( 11.083 11.904 8.148) 18.192 8.052 ( -4.813 10.184 5.795) 12.668 8.157 ( 7.583 0.020 5.523) 9.381 8.208 ( 0.528 1.721 20.024) 20.105 8.420 ( 6.044 -6.322 2.388) 9.067 8.523 ( -4.113 -4.646 11.568) 13.127 8.558 ( -1.241 -3.622 11.860) 12.462 8.653 ( -8.303 -2.998 0.358) 8.835 8.709 ( -2.750 -1.127 16.410) 16.677 8.754 ( -6.646 -3.090 5.642) 9.249 9.064 ( 7.055 3.985 -1.365) 8.217 9.155 ( -1.147 0.466 -0.791) 1.469 9.444 ( 0.566 4.103 6.460) 7.674 9.466 ( -1.433 2.846 -2.392) 3.984 9.630 ( 3.314 -5.458 -4.768) 7.969 9.655 ( 2.318 -5.930 -1.524) 6.546 9.878 ( 2.829 4.197 -4.036) 6.473 9.921 ( -0.762 2.464 1.697) 3.087 10.017 ( -0.471 -6.613 8.205) 10.549 10.086 ( -7.829 -10.685 0.377) 13.251 10.319 ( 7.775 9.274 8.240) 14.641 10.407 ( 1.733 2.998 12.033) 12.522 10.585 ( -1.514 -0.434 13.011) 13.106 10.645 ( -4.284 3.988 10.112) 11.684 10.707 ( -1.211 3.302 -1.302) 3.751 10.760 ( -5.377 -0.851 -1.473) 5.640 10.991 ( 3.975 0.336 1.091) 4.135 11.043 ( -0.656 1.131 5.931) 6.074 11.065 ( 0.628 -0.551 4.872) 4.943 11.109 ( -2.461 -0.638 -1.160) 2.794 11.211 ( -0.870 -1.014 -2.002) 2.407 11.255 ( -2.520 -0.675 -6.693) 7.183 11.306 ( -2.180 0.822 5.282) 5.772 11.341 ( -3.901 -1.237 -1.754) 4.453 11.698 ( 3.830 -8.519 -4.167) 10.228 11.758 ( 1.145 -7.104 -8.444) 11.094 11.837 ( 4.132 -2.259 -2.406) 5.288 11.890 ( 3.096 -6.907 -2.766) 8.059 12.003 ( -5.340 -9.285 0.936) 10.752 12.088 ( -11.035 -6.162 -8.473) 15.217 12.313 ( 6.107 5.707 2.432) 8.705 12.341 ( 7.701 7.206 -3.136) 11.003 12.401 ( 1.801 2.998 -3.054) 4.644 12.486 ( -5.977 4.432 3.120) 8.068 12.628 ( 1.555 3.405 1.242) 3.943 12.698 ( -1.624 1.445 4.721) 5.198 12.733 ( 3.014 2.453 3.292) 5.093 12.765 ( 2.259 1.269 2.594) 3.666 12.855 ( -0.389 0.055 -0.922) 1.002 12.868 ( 5.032 -1.152 -2.897) 5.920 12.922 ( -3.538 0.272 -4.048) 5.383 12.974 ( -4.095 0.238 -2.441) 4.773 13.019 ( 4.422 -1.550 -0.880) 4.768 13.174 ( -6.242 2.024 -2.626) 7.068 13.283 ( 3.394 -1.326 -7.555) 8.388 13.377 ( -4.999 -1.231 -3.799) 6.398 13.468 ( 5.840 -2.632 0.364) 6.416 13.582 ( -1.258 -3.813 4.848) 6.295 13.686 ( 1.779 2.668 2.469) 4.047 13.792 ( 3.511 1.089 -1.796) 4.091 13.837 ( -3.171 -3.019 6.035) 7.456 13.926 ( 2.553 0.514 2.419) 3.554 13.998 ( -2.476 2.563 8.707) 9.408 14.051 ( -2.287 4.128 4.753) 6.698 14.118 ( 2.045 5.618 -3.030) 6.703 14.231 ( -4.829 1.748 -1.747) 5.424 14.454 ( 4.284 -2.150 0.135) 4.795 14.494 ( -0.257 1.751 2.250) 2.863 14.651 ( 5.766 1.439 4.381) 7.383 14.819 ( -7.243 2.040 1.491) 7.671 14.855 ( 5.499 0.431 0.042) 5.516 14.981 ( -4.467 0.638 0.506) 4.541 15.159 ( 9.394 2.242 1.336) 9.750 15.250 ( 3.151 -1.540 -2.486) 4.299 15.453 ( -0.065 2.351 -0.411) 2.387 15.566 ( -7.460 -1.002 -0.795) 7.569 16.006 ( 2.874 -7.177 -2.947) 8.274 16.092 ( -4.559 -5.096 0.093) 6.838 16.268 ( 2.287 3.085 5.834) 6.984 16.285 ( 2.193 1.832 5.997) 6.643 16.362 ( 0.305 1.991 5.969) 6.299 16.452 ( -6.028 3.069 7.623) 10.192 16.548 ( 1.814 0.044 5.671) 5.954 16.595 ( -1.631 -0.831 2.227) 2.882 16.748 ( 10.705 -1.272 -2.973) 11.183 16.957 ( -8.947 -3.806 -1.576) 9.849 17.918 ( 3.625 0.423 -17.635) 18.008 17.929 ( 3.644 10.101 -14.058) 17.690 18.048 ( -0.516 -0.197 -13.697) 13.708 18.097 ( 2.263 5.235 -11.685) 13.003 18.213 ( 1.979 7.797 -10.602) 13.309 18.330 ( -3.731 6.470 -11.010) 13.304 18.487 ( 7.224 -3.282 -13.150) 15.358 18.579 ( 4.109 0.690 -14.060) 14.664 18.648 ( -1.413 -1.342 -14.120) 14.254 18.734 ( -6.743 -1.228 -9.005) 11.317 18.936 ( 5.354 -7.224 -12.274) 15.215 19.107 ( -9.500 -6.288 -16.012) 19.651 19.862 ( 3.893 -1.817 -3.147) 5.326 20.011 ( -10.497 -5.834 1.275) 12.077 20.327 ( 0.390 -1.221 -4.470) 4.650 20.364 ( -2.856 -2.081 -1.561) 3.863 20.842 ( 4.630 0.466 -6.195) 7.748 20.944 ( -4.691 -1.906 -4.647) 6.873 21.062 ( 5.814 3.120 -8.409) 10.689 21.154 ( -2.682 1.176 -7.698) 8.236 ======================= Grid point 87 (24/36) ======================= q-point: ( 0.40 0.40 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.316 ( 2.464 2.464 12.104) 12.596 2.368 ( -2.016 -2.016 7.611) 8.127 3.040 ( -0.751 -0.751 3.836) 3.981 3.049 ( 8.957 8.957 18.531) 22.446 3.099 ( 4.975 4.975 15.923) 17.408 3.101 ( -6.046 -6.046 1.985) 8.777 3.466 ( 1.641 1.641 -5.958) 6.394 3.497 ( -0.768 -0.768 -5.812) 5.913 3.689 ( 6.817 6.817 11.870) 15.291 3.860 ( -6.759 -6.759 10.543) 14.231 3.995 ( 4.130 4.130 -5.317) 7.898 4.047 ( -2.290 -2.290 -12.289) 12.709 4.053 ( 3.987 3.987 -4.129) 6.989 4.148 ( -1.492 -1.492 0.814) 2.262 4.238 ( 8.869 8.869 0.660) 12.560 4.359 ( -1.053 -1.053 -0.172) 1.500 4.739 ( 3.763 3.763 2.277) 5.788 4.846 ( 2.648 2.648 -2.688) 4.610 4.852 ( -5.410 -5.410 3.163) 8.279 4.911 ( -2.771 -2.771 -1.739) 4.288 5.070 ( -3.421 -3.421 -0.175) 4.841 5.086 ( -4.891 -4.891 -0.634) 6.946 5.842 ( 0.151 0.151 11.579) 11.581 5.859 ( -1.336 -1.336 10.213) 10.387 6.098 ( -0.051 -0.051 7.119) 7.119 6.140 ( -3.573 -3.573 6.390) 8.146 6.433 ( 4.224 4.224 21.864) 22.665 6.524 ( -3.409 -3.409 22.947) 23.448 7.227 ( 0.973 0.973 4.949) 5.136 7.317 ( -7.021 -7.021 7.258) 12.299 7.792 ( 10.767 10.767 -5.736) 16.271 7.959 ( 2.764 2.764 -4.866) 6.242 8.034 ( 3.079 3.079 0.937) 4.454 8.134 ( 8.911 8.911 -0.394) 12.608 8.201 ( -3.911 -3.911 0.860) 5.598 8.312 ( 1.487 1.487 0.219) 2.114 8.353 ( 5.662 5.662 19.173) 20.778 8.380 ( -8.371 -8.371 -5.170) 12.918 8.459 ( -2.225 -2.225 15.286) 15.606 8.572 ( -4.837 -4.837 16.477) 17.840 8.636 ( -3.852 -3.852 12.554) 13.685 8.673 ( -4.173 -4.173 17.950) 18.896 9.144 ( 2.988 2.988 -3.559) 5.525 9.174 ( 0.237 0.237 -2.925) 2.944 9.526 ( 1.496 1.496 -13.136) 13.305 9.529 ( 2.377 2.377 13.946) 14.345 9.553 ( -0.673 -0.673 -13.297) 13.331 9.568 ( -1.019 -1.019 14.142) 14.216 9.873 ( -4.979 -4.979 6.764) 9.764 9.883 ( -6.286 -6.286 0.002) 8.890 9.969 ( 2.563 2.563 0.997) 3.759 9.978 ( 1.656 1.656 2.518) 3.439 10.478 ( 4.400 4.400 16.698) 17.820 10.525 ( 7.878 7.878 9.415) 14.587 10.559 ( -1.397 -1.397 17.285) 17.397 10.673 ( -3.190 -3.190 16.795) 17.391 10.719 ( -0.098 -0.098 -10.248) 10.249 10.741 ( -1.354 -1.354 -6.081) 6.375 11.007 ( 1.303 1.303 -2.029) 2.740 11.061 ( -3.206 -3.206 -2.332) 5.099 11.062 ( 0.662 0.662 8.513) 8.565 11.069 ( 0.340 0.340 8.081) 8.095 11.205 ( 1.372 1.372 -5.482) 5.815 11.247 ( -1.109 -1.109 -7.594) 7.754 11.292 ( -1.388 -1.388 8.827) 9.042 11.298 ( -1.865 -1.865 3.101) 4.071 11.582 ( -0.887 -0.887 -9.625) 9.706 11.632 ( -4.433 -4.433 -8.686) 10.712 11.796 ( -0.919 -0.919 -0.695) 1.473 11.845 ( -5.208 -5.208 -0.818) 7.411 11.852 ( 2.294 2.294 -7.047) 7.757 11.949 ( -6.372 -6.372 -8.444) 12.350 12.430 ( 5.353 5.353 2.285) 7.908 12.471 ( 3.633 3.633 -2.991) 5.945 12.475 ( 3.258 3.258 -0.847) 4.685 12.528 ( -1.433 -1.433 3.505) 4.049 12.703 ( 1.377 1.377 3.025) 3.598 12.723 ( 0.698 0.698 2.564) 2.747 12.732 ( 1.353 1.353 1.705) 2.564 12.784 ( 1.371 1.371 2.536) 3.192 12.807 ( -2.952 -2.952 -1.461) 4.423 12.842 ( 1.143 1.143 -2.097) 2.647 12.871 ( -4.420 -4.420 -0.007) 6.250 12.913 ( -3.613 -3.613 -3.641) 6.274 13.158 ( 8.911 8.911 -0.431) 12.609 13.256 ( 0.917 0.917 -7.675) 7.784 13.272 ( 0.788 0.788 -3.077) 3.273 13.332 ( -3.157 -3.157 -6.876) 8.199 13.443 ( 1.697 1.697 7.150) 7.542 13.504 ( -3.102 -3.102 7.722) 8.881 13.665 ( -1.647 -1.647 1.230) 2.634 13.745 ( -7.135 -7.135 0.410) 10.098 13.856 ( 6.045 6.045 -5.419) 10.122 13.922 ( 0.828 0.828 -0.077) 1.174 14.100 ( 1.831 1.831 14.171) 14.405 14.150 ( -2.892 -2.892 8.833) 9.734 14.161 ( 4.655 4.655 -4.109) 7.760 14.218 ( 0.161 0.161 -5.718) 5.723 14.497 ( 5.429 5.429 -0.218) 7.682 14.560 ( 1.409 1.409 2.501) 3.198 14.639 ( 0.604 0.604 5.422) 5.489 14.737 ( -6.676 -6.676 3.953) 10.236 14.904 ( 3.048 3.048 -0.906) 4.405 14.981 ( -2.959 -2.959 0.196) 4.190 15.263 ( 6.851 6.851 0.673) 9.712 15.315 ( 5.535 5.535 -1.950) 8.067 15.434 ( -1.995 -1.995 0.947) 2.977 15.516 ( -5.072 -5.072 0.569) 7.195 15.907 ( -0.926 -0.926 -7.535) 7.648 15.968 ( -5.712 -5.712 -5.355) 9.692 16.323 ( 2.162 2.162 9.480) 9.960 16.324 ( 1.433 1.433 4.477) 4.915 16.405 ( 1.508 1.508 0.440) 2.177 16.455 ( -2.962 -2.962 -1.995) 4.639 16.562 ( 1.531 1.531 14.761) 14.919 16.579 ( -0.045 -0.045 10.827) 10.827 16.778 ( 3.671 3.671 -2.004) 5.565 16.870 ( -4.618 -4.618 -0.242) 6.536 17.932 ( 1.087 1.087 -20.793) 20.849 17.959 ( -1.620 -1.620 -21.047) 21.172 18.227 ( 8.743 8.743 -10.576) 16.270 18.242 ( 6.360 6.360 -7.951) 12.005 18.367 ( 1.571 1.571 -11.194) 11.413 18.426 ( -0.875 -0.875 -10.607) 10.678 18.449 ( 9.140 9.140 -9.463) 16.020 18.595 ( 0.992 0.992 -9.057) 9.165 18.659 ( -1.459 -1.459 -14.274) 14.422 18.680 ( -4.924 -4.924 -2.900) 7.544 18.761 ( -2.782 -2.782 -19.984) 20.367 18.923 ( -10.654 -10.654 -16.468) 22.321 19.839 ( 0.317 0.317 -3.293) 3.323 19.891 ( -4.676 -4.676 -1.422) 6.765 20.310 ( -0.123 -0.123 -4.186) 4.190 20.325 ( -1.437 -1.437 -2.989) 3.615 20.859 ( 1.313 1.313 -5.899) 6.184 20.898 ( -2.328 -2.328 -5.269) 6.213 21.129 ( 2.778 2.778 -8.524) 9.386 21.164 ( -0.515 -0.515 -8.333) 8.365 ======================= Grid point 100 (25/36) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.658 ( 0.000 0.000 5.250) 5.250 2.909 ( 0.000 0.000 25.475) 25.475 2.909 ( -0.000 0.000 25.475) 25.475 3.057 ( 0.000 0.000 10.454) 10.454 3.160 ( -0.000 0.000 4.697) 4.697 3.160 ( 0.000 0.000 4.697) 4.697 3.311 ( 0.000 0.000 -1.769) 1.769 3.311 ( -0.000 0.000 -1.769) 1.769 3.473 ( -0.000 0.000 8.668) 8.668 3.552 ( 0.000 -0.000 -3.945) 3.945 3.702 ( 0.000 0.000 -11.146) 11.146 3.825 ( -0.000 0.000 -2.109) 2.109 3.825 ( -0.000 -0.000 -2.109) 2.109 4.199 ( -0.000 0.000 -5.839) 5.839 4.284 ( -0.000 0.000 3.438) 3.438 4.298 ( 0.000 0.000 -11.730) 11.730 4.298 ( 0.000 0.000 -11.730) 11.730 4.572 ( 0.000 0.000 -7.554) 7.554 5.132 ( -0.000 0.000 0.247) 0.247 5.159 ( 0.000 0.000 -0.259) 0.259 5.159 ( -0.000 0.000 -0.259) 0.259 5.288 ( 0.000 0.000 -2.273) 2.273 6.147 ( 0.000 0.000 12.727) 12.727 6.147 ( 0.000 0.000 12.727) 12.727 6.205 ( 0.000 0.000 13.000) 13.000 6.616 ( -0.000 0.000 1.266) 1.266 6.903 ( 0.000 0.000 11.434) 11.434 7.104 ( 0.000 0.000 -7.477) 7.477 7.104 ( -0.000 -0.000 -7.477) 7.477 7.207 ( 0.000 0.000 25.297) 25.297 7.248 ( 0.000 0.000 -4.356) 4.356 7.945 ( -0.000 0.000 7.230) 7.230 7.945 ( 0.000 0.000 7.230) 7.230 8.284 ( -0.000 -0.000 14.244) 14.244 8.291 ( 0.000 0.000 -3.810) 3.810 8.291 ( 0.000 0.000 -3.810) 3.810 8.601 ( 0.000 0.000 41.155) 41.155 8.617 ( 0.000 0.000 1.071) 1.071 8.857 ( 0.000 0.000 -1.308) 1.308 8.893 ( -0.000 -0.000 -6.905) 6.905 8.893 ( 0.000 0.000 -6.905) 6.905 9.038 ( 0.000 0.000 -26.845) 26.845 9.304 ( -0.000 0.000 19.573) 19.573 9.304 ( 0.000 0.000 19.573) 19.573 9.455 ( -0.000 0.000 32.311) 32.311 9.493 ( 0.000 0.000 1.302) 1.302 9.493 ( 0.000 0.000 1.302) 1.302 9.542 ( 0.000 0.000 -16.389) 16.389 9.766 ( -0.000 0.000 20.751) 20.751 10.118 ( 0.000 0.000 8.277) 8.277 10.118 ( 0.000 0.000 8.277) 8.277 10.254 ( 0.000 0.000 -24.551) 24.551 10.291 ( -0.000 0.000 20.387) 20.387 10.713 ( 0.000 0.000 1.771) 1.771 10.765 ( 0.000 0.000 -5.020) 5.020 10.781 ( -0.000 -0.000 0.372) 0.372 10.868 ( -0.000 0.000 1.744) 1.744 10.868 ( -0.000 -0.000 1.744) 1.744 10.961 ( 0.000 0.000 17.406) 17.406 11.061 ( 0.000 0.000 -11.576) 11.576 11.061 ( -0.000 -0.000 -11.576) 11.576 11.093 ( 0.000 0.000 -17.950) 17.950 11.119 ( 0.000 0.000 17.008) 17.008 11.214 ( 0.000 0.000 4.618) 4.618 11.214 ( 0.000 0.000 4.618) 4.618 11.365 ( 0.000 0.000 -10.788) 10.788 11.811 ( 0.000 0.000 -10.011) 10.011 11.819 ( -0.000 -0.000 -12.356) 12.356 11.866 ( 0.000 0.000 12.455) 12.455 11.940 ( 0.000 0.000 -0.158) 0.158 11.940 ( 0.000 0.000 -0.158) 0.158 12.096 ( 0.000 -0.000 5.842) 5.842 12.096 ( 0.000 0.000 5.842) 5.842 12.421 ( 0.000 0.000 -14.687) 14.687 12.445 ( 0.000 0.000 8.052) 8.052 12.553 ( -0.000 0.000 -1.768) 1.768 12.553 ( 0.000 0.000 -1.768) 1.768 12.559 ( 0.000 0.000 4.259) 4.259 12.660 ( 0.000 0.000 3.447) 3.447 12.660 ( 0.000 0.000 3.447) 3.447 12.875 ( 0.000 0.000 9.869) 9.869 12.891 ( -0.000 -0.000 -4.422) 4.422 12.891 ( -0.000 0.000 -4.422) 4.422 12.938 ( 0.000 0.000 -4.748) 4.748 13.008 ( 0.000 0.000 -0.681) 0.681 13.324 ( 0.000 0.000 0.431) 0.431 13.324 ( 0.000 0.000 0.431) 0.431 13.326 ( 0.000 0.000 -15.887) 15.887 13.365 ( -0.000 -0.000 -3.202) 3.202 13.397 ( -0.000 -0.000 -6.048) 6.048 13.397 ( -0.000 0.000 -6.048) 6.048 13.566 ( 0.000 0.000 -10.923) 10.923 13.828 ( 0.000 0.000 -2.886) 2.886 13.828 ( 0.000 -0.000 -2.886) 2.886 14.208 ( -0.000 0.000 36.028) 36.028 14.309 ( -0.000 -0.000 2.896) 2.896 14.309 ( -0.000 -0.000 2.896) 2.896 14.402 ( 0.000 0.000 0.922) 0.922 14.626 ( 0.000 -0.000 4.422) 4.422 14.630 ( 0.000 0.000 5.905) 5.905 14.743 ( 0.000 0.000 1.888) 1.888 14.743 ( -0.000 0.000 1.888) 1.888 14.759 ( -0.000 0.000 23.597) 23.597 14.853 ( 0.000 0.000 7.922) 7.922 15.152 ( 0.000 0.000 -3.320) 3.320 15.290 ( 0.000 0.000 -6.313) 6.313 15.290 ( -0.000 0.000 -6.313) 6.313 15.380 ( 0.000 0.000 -3.183) 3.183 16.165 ( -0.000 0.000 2.299) 2.299 16.165 ( 0.000 0.000 2.299) 2.299 16.274 ( 0.000 0.000 6.721) 6.721 16.274 ( 0.000 0.000 6.721) 6.721 16.318 ( -0.000 0.000 -20.936) 20.936 16.516 ( 0.000 0.000 12.558) 12.558 16.694 ( -0.000 0.000 1.253) 1.253 16.736 ( -0.000 -0.000 6.687) 6.687 16.736 ( 0.000 0.000 6.687) 6.687 17.352 ( 0.000 0.000 -2.842) 2.842 17.446 ( -0.000 -0.000 -16.146) 16.146 17.477 ( -0.000 -0.000 -1.255) 1.255 17.477 ( 0.000 0.000 -1.255) 1.255 17.623 ( 0.000 0.000 -35.165) 35.165 18.067 ( 0.000 0.000 -8.950) 8.950 18.067 ( -0.000 0.000 -8.124) 8.124 18.229 ( 0.000 0.000 -12.866) 12.866 18.229 ( 0.000 0.000 -12.866) 12.866 18.261 ( 0.000 0.000 -3.105) 3.105 18.736 ( -0.000 -0.000 -10.616) 10.616 18.736 ( 0.000 0.000 -10.616) 10.616 18.987 ( 0.000 0.000 -19.658) 19.658 19.775 ( 0.000 0.000 -0.163) 0.163 20.246 ( -0.000 0.000 -10.959) 10.959 20.566 ( 0.000 0.000 -4.271) 4.271 20.566 ( 0.000 0.000 -4.271) 4.271 20.589 ( 0.000 0.000 1.692) 1.692 20.630 ( 0.000 0.000 0.258) 0.258 21.031 ( 0.000 0.000 -3.628) 3.628 21.031 ( 0.000 0.000 -3.628) 3.628 ======================= Grid point 101 (26/36) ======================= q-point: ( 0.20 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.654 ( 0.201 0.000 8.292) 8.294 2.875 ( -3.651 0.000 23.382) 23.665 2.927 ( 1.691 0.000 24.031) 24.090 3.053 ( -0.750 0.000 12.890) 12.911 3.185 ( 2.080 0.000 2.092) 2.950 3.220 ( 4.015 0.000 1.189) 4.187 3.317 ( -0.297 0.000 -3.737) 3.749 3.350 ( 4.107 0.000 -1.548) 4.389 3.565 ( 8.788 0.000 2.146) 9.046 3.612 ( 5.638 0.000 -1.939) 5.962 3.753 ( 3.811 0.000 -8.585) 9.393 3.808 ( -0.096 0.000 -2.980) 2.982 3.907 ( 6.814 0.000 0.030) 6.814 4.089 ( -5.236 0.000 -9.096) 10.496 4.165 ( -6.613 0.000 -6.871) 9.536 4.321 ( -3.963 0.000 -1.555) 4.257 4.450 ( 9.961 0.000 -3.695) 10.624 4.627 ( 5.952 0.000 -5.898) 8.380 5.109 ( -4.707 0.000 -0.284) 4.715 5.132 ( -1.079 0.000 0.136) 1.088 5.157 ( 0.205 0.000 0.576) 0.611 5.271 ( -1.389 0.000 -1.828) 2.296 6.104 ( -1.680 0.000 11.911) 12.029 6.171 ( 2.532 0.000 11.438) 11.715 6.276 ( 3.862 0.000 13.311) 13.859 6.558 ( -4.272 0.000 2.948) 5.190 6.693 ( -12.926 0.000 7.165) 14.779 6.939 ( -9.686 0.000 9.244) 13.389 7.284 ( 3.938 0.000 -4.275) 5.812 7.308 ( 11.128 0.000 -5.533) 12.428 7.386 ( 11.149 0.000 8.779) 14.191 7.908 ( -2.365 0.000 9.458) 9.749 7.947 ( -0.773 0.000 5.318) 5.374 8.194 ( -5.772 0.000 5.846) 8.216 8.212 ( -5.143 0.000 0.799) 5.205 8.365 ( 5.113 0.000 4.982) 7.139 8.579 ( -4.579 0.000 18.106) 18.677 8.713 ( 7.318 0.000 -0.884) 7.371 8.786 ( -5.787 0.000 0.410) 5.801 8.825 ( -2.806 0.000 -0.830) 2.927 8.913 ( 1.916 0.000 -4.319) 4.725 9.122 ( 6.162 0.000 -5.824) 8.479 9.229 ( -6.367 0.000 11.369) 13.030 9.286 ( -2.026 0.000 19.753) 19.857 9.376 ( -6.001 0.000 14.676) 15.855 9.517 ( 0.650 0.000 3.743) 3.799 9.551 ( 3.862 0.000 1.378) 4.100 9.576 ( 3.411 0.000 -1.707) 3.814 9.732 ( 0.035 0.000 16.363) 16.363 10.148 ( -7.927 0.000 -2.923) 8.448 10.157 ( 2.868 0.000 6.063) 6.707 10.246 ( 3.753 0.000 9.508) 10.222 10.289 ( 4.582 0.000 -0.332) 4.594 10.582 ( -11.684 0.000 -0.064) 11.684 10.689 ( -5.308 0.000 -8.523) 10.040 10.720 ( -0.211 0.000 1.145) 1.164 10.730 ( -4.562 0.000 8.431) 9.586 10.936 ( -5.520 0.000 -1.854) 5.823 11.018 ( 3.417 0.000 -3.785) 5.099 11.051 ( -0.811 0.000 -6.930) 6.977 11.105 ( 3.032 0.000 -4.706) 5.598 11.125 ( 4.973 0.000 3.773) 6.243 11.133 ( 2.519 0.000 10.044) 10.355 11.226 ( -1.743 0.000 4.859) 5.163 11.341 ( 5.392 0.000 2.660) 6.012 11.418 ( 6.116 0.000 -8.178) 10.212 11.681 ( -11.743 0.000 3.799) 12.342 11.804 ( -0.138 0.000 -3.765) 3.767 11.807 ( 1.361 0.000 -3.822) 4.057 11.935 ( -0.335 0.000 -2.547) 2.569 12.026 ( -3.560 0.000 3.718) 5.147 12.064 ( 7.729 0.000 -5.405) 9.431 12.188 ( 6.136 0.000 4.803) 7.792 12.329 ( -6.872 0.000 -6.847) 9.701 12.408 ( -5.333 0.000 3.110) 6.173 12.498 ( -0.278 0.000 1.398) 1.426 12.521 ( -0.604 0.000 -2.157) 2.240 12.583 ( -1.760 0.000 -0.962) 2.006 12.715 ( 4.087 0.000 2.973) 5.054 12.731 ( 3.918 0.000 0.203) 3.923 12.844 ( -2.891 0.000 5.621) 6.321 12.884 ( -0.916 0.000 -2.610) 2.766 12.902 ( 0.931 0.000 -2.496) 2.664 12.929 ( -2.660 0.000 -3.971) 4.779 13.054 ( 4.719 0.000 -0.268) 4.727 13.106 ( -5.944 0.000 -4.417) 7.406 13.294 ( -5.100 0.000 -4.618) 6.880 13.367 ( -0.674 0.000 -4.441) 4.492 13.396 ( 1.839 0.000 0.163) 1.846 13.433 ( 7.024 0.000 -7.573) 10.329 13.571 ( 6.101 0.000 -8.245) 10.257 13.586 ( 2.683 0.000 -4.969) 5.647 13.830 ( -0.372 0.000 -4.864) 4.879 13.850 ( 3.058 0.000 -3.181) 4.412 14.220 ( -1.079 0.000 24.831) 24.854 14.292 ( -3.244 0.000 2.753) 4.255 14.328 ( -5.960 0.000 4.001) 7.178 14.366 ( 3.217 0.000 8.225) 8.832 14.519 ( -4.305 0.000 4.744) 6.406 14.595 ( -2.283 0.000 2.202) 3.172 14.660 ( -5.030 0.000 12.227) 13.222 14.787 ( 4.454 0.000 5.839) 7.344 14.923 ( 11.837 0.000 1.772) 11.969 14.923 ( 4.302 0.000 11.150) 11.951 15.111 ( -2.779 0.000 -0.476) 2.819 15.182 ( -1.784 0.000 2.430) 3.015 15.322 ( 1.847 0.000 -4.129) 4.524 15.569 ( 7.085 0.000 -5.043) 8.697 16.164 ( -1.170 0.000 -3.701) 3.882 16.169 ( 0.465 0.000 2.565) 2.607 16.280 ( 2.307 0.000 -6.034) 6.460 16.292 ( 0.827 0.000 6.808) 6.858 16.404 ( 5.215 0.000 -1.198) 5.351 16.455 ( -3.104 0.000 9.662) 10.149 16.559 ( -3.837 0.000 -1.976) 4.316 16.736 ( -1.816 0.000 9.754) 9.922 16.774 ( -1.238 0.000 1.611) 2.031 17.204 ( -9.916 0.000 0.795) 9.947 17.434 ( 2.668 0.000 -11.115) 11.431 17.571 ( 6.639 0.000 -15.502) 16.864 17.586 ( 6.562 0.000 -7.861) 10.240 17.785 ( 10.982 0.000 -19.440) 22.328 18.008 ( -5.138 0.000 -8.649) 10.060 18.055 ( -1.811 0.000 -9.099) 9.278 18.133 ( -3.652 0.000 -7.740) 8.558 18.261 ( 3.557 0.000 -11.565) 12.100 18.357 ( 3.983 0.000 -9.743) 10.526 18.684 ( -4.905 0.000 -10.353) 11.457 18.744 ( 0.781 0.000 -10.930) 10.958 18.944 ( -4.000 0.000 -19.442) 19.849 19.783 ( 1.522 0.000 0.420) 1.579 20.216 ( -1.246 0.000 -9.289) 9.372 20.456 ( -12.490 0.000 2.347) 12.709 20.494 ( -6.586 0.000 0.063) 6.586 20.614 ( 4.416 0.000 -4.292) 6.158 20.716 ( 8.376 0.000 -4.767) 9.637 20.989 ( -3.921 0.000 -3.732) 5.414 21.049 ( 0.286 0.000 -4.422) 4.431 ======================= Grid point 102 (27/36) ======================= q-point: ( 0.40 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.687 ( 3.153 0.000 13.608) 13.969 2.777 ( -5.128 0.000 18.971) 19.652 2.973 ( 2.494 0.000 20.538) 20.689 3.022 ( -2.100 0.000 16.349) 16.484 3.231 ( 2.286 0.000 -1.437) 2.700 3.282 ( -2.541 0.000 -4.294) 4.990 3.299 ( 4.150 0.000 -1.150) 4.307 3.381 ( -2.548 0.000 -2.154) 3.336 3.764 ( 7.402 0.000 -12.106) 14.190 3.822 ( 14.135 0.000 0.850) 14.161 3.859 ( 2.465 0.000 -5.775) 6.279 3.875 ( 6.363 0.000 -6.282) 8.942 3.936 ( 2.100 0.000 -5.412) 5.806 4.020 ( -7.278 0.000 -7.228) 10.258 4.061 ( -2.311 0.000 2.507) 3.410 4.135 ( -13.033 0.000 0.174) 13.035 4.710 ( 15.430 0.000 3.151) 15.748 4.792 ( 9.010 0.000 -2.682) 9.401 4.973 ( -8.077 0.000 -0.879) 8.125 5.010 ( -11.165 0.000 3.049) 11.574 5.193 ( 2.617 0.000 -0.583) 2.682 5.240 ( -1.720 0.000 -0.840) 1.914 6.121 ( 3.954 0.000 10.498) 11.218 6.250 ( -6.596 0.000 9.985) 11.967 6.263 ( 6.509 0.000 9.047) 11.146 6.443 ( -10.744 0.000 7.416) 13.055 6.566 ( 6.217 0.000 10.361) 12.083 6.740 ( -9.456 0.000 12.826) 15.934 7.381 ( 5.103 0.000 -5.222) 7.302 7.448 ( 0.620 0.000 -7.621) 7.646 7.628 ( 11.803 0.000 5.366) 12.965 7.849 ( -8.742 0.000 4.980) 10.060 7.922 ( 4.805 0.000 10.818) 11.837 8.060 ( -7.092 0.000 7.597) 10.393 8.200 ( 4.912 0.000 -2.787) 5.647 8.383 ( -11.509 0.000 -6.764) 13.350 8.495 ( 7.106 0.000 3.616) 7.973 8.645 ( -7.173 0.000 2.822) 7.708 8.869 ( 6.798 0.000 -0.787) 6.843 8.870 ( 6.034 0.000 18.541) 19.498 8.952 ( 0.141 0.000 -0.386) 0.411 9.034 ( -9.063 0.000 21.647) 23.468 9.225 ( -2.487 0.000 17.567) 17.743 9.255 ( -4.552 0.000 7.692) 8.938 9.303 ( 8.377 0.000 -6.132) 10.382 9.460 ( -5.945 0.000 3.766) 7.037 9.625 ( 3.238 0.000 1.309) 3.492 9.649 ( 1.784 0.000 0.986) 2.038 9.811 ( 6.307 0.000 8.682) 10.731 9.961 ( -8.284 0.000 2.864) 8.765 10.218 ( 3.732 0.000 3.427) 5.067 10.295 ( 3.093 0.000 -1.348) 3.374 10.352 ( -9.413 0.000 0.836) 9.450 10.369 ( -1.763 0.000 6.654) 6.884 10.641 ( 3.105 0.000 -1.508) 3.452 10.701 ( -0.744 0.000 0.688) 1.013 10.731 ( 1.820 0.000 -0.435) 1.872 10.807 ( -5.351 0.000 -2.594) 5.947 11.044 ( 0.404 0.000 -1.783) 1.828 11.055 ( -0.261 0.000 0.698) 0.745 11.092 ( -1.912 0.000 -0.027) 1.912 11.126 ( -5.338 0.000 2.791) 6.023 11.241 ( 7.062 0.000 2.323) 7.434 11.243 ( 6.708 0.000 8.760) 11.034 11.358 ( -3.425 0.000 6.460) 7.312 11.421 ( -9.974 0.000 5.022) 11.167 11.619 ( 9.507 0.000 -9.102) 13.162 11.800 ( -5.587 0.000 -11.814) 13.069 11.838 ( 3.220 0.000 1.474) 3.541 11.904 ( -2.699 0.000 1.402) 3.042 12.059 ( 7.230 0.000 -5.679) 9.194 12.182 ( 2.550 0.000 -1.800) 3.122 12.209 ( -2.241 0.000 1.017) 2.461 12.286 ( -13.146 0.000 -6.120) 14.501 12.317 ( 5.286 0.000 3.217) 6.188 12.403 ( 0.222 0.000 1.556) 1.572 12.579 ( 5.778 0.000 -3.004) 6.513 12.639 ( 6.339 0.000 -2.007) 6.649 12.734 ( -2.484 0.000 -1.415) 2.859 12.771 ( -5.249 0.000 0.632) 5.287 12.808 ( -1.400 0.000 -6.344) 6.496 12.840 ( 2.651 0.000 0.130) 2.654 12.859 ( -3.086 0.000 0.615) 3.146 12.900 ( -2.031 0.000 -0.663) 2.137 13.091 ( 2.826 0.000 1.268) 3.098 13.177 ( -5.301 0.000 -0.417) 5.317 13.180 ( 6.747 0.000 -1.156) 6.845 13.307 ( -4.921 0.000 -3.831) 6.236 13.464 ( 4.880 0.000 -0.398) 4.896 13.573 ( -4.331 0.000 -3.163) 5.363 13.602 ( 8.694 0.000 -6.253) 10.709 13.721 ( 8.161 0.000 -8.921) 12.091 13.779 ( -3.449 0.000 -3.195) 4.702 13.974 ( 7.926 0.000 -3.137) 8.524 13.998 ( -14.759 0.000 -3.182) 15.099 14.151 ( -8.779 0.000 0.217) 8.781 14.324 ( 3.205 0.000 19.413) 19.676 14.388 ( -1.992 0.000 16.579) 16.698 14.507 ( 1.718 0.000 2.413) 2.962 14.549 ( -2.096 0.000 1.165) 2.398 14.686 ( 6.684 0.000 10.699) 12.615 14.849 ( -6.431 0.000 10.536) 12.344 14.926 ( 5.139 0.000 5.477) 7.511 15.041 ( -4.616 0.000 7.663) 8.946 15.164 ( 10.337 0.000 0.716) 10.361 15.313 ( -3.617 0.000 -1.191) 3.808 15.333 ( 13.204 0.000 0.132) 13.205 15.569 ( -7.068 0.000 0.323) 7.075 16.149 ( 0.447 0.000 -6.091) 6.108 16.191 ( 1.901 0.000 3.498) 3.981 16.208 ( -5.547 0.000 -5.936) 8.124 16.252 ( -3.698 0.000 5.340) 6.495 16.492 ( 5.974 0.000 9.087) 10.875 16.566 ( 7.829 0.000 -7.617) 10.923 16.638 ( -6.949 0.000 10.189) 12.333 16.671 ( 10.008 0.000 6.744) 12.068 16.704 ( -2.265 0.000 -9.091) 9.369 16.967 ( -13.212 0.000 2.007) 13.363 17.556 ( 7.891 0.000 -10.544) 13.169 17.676 ( -0.651 0.000 -10.189) 10.210 17.724 ( 7.664 0.000 -12.259) 14.458 17.862 ( -4.408 0.000 -10.920) 11.776 17.915 ( -0.958 0.000 -8.304) 8.359 17.982 ( -4.775 0.000 -9.142) 10.314 18.208 ( 10.204 0.000 -14.039) 17.356 18.372 ( -3.569 0.000 -13.516) 13.979 18.380 ( 7.495 0.000 -10.194) 12.653 18.546 ( -7.932 0.000 -9.981) 12.749 18.771 ( 2.032 0.000 -12.459) 12.623 18.842 ( -4.878 0.000 -16.622) 17.323 19.880 ( 8.502 0.000 2.128) 8.764 20.130 ( -14.352 0.000 2.460) 14.561 20.251 ( 2.756 0.000 -4.841) 5.571 20.360 ( -6.604 0.000 -2.106) 6.931 20.735 ( 6.844 0.000 -4.221) 8.041 20.878 ( -6.543 0.000 -3.985) 7.661 20.888 ( 7.568 0.000 -5.585) 9.405 21.011 ( -4.021 0.000 -5.255) 6.617 ======================= Grid point 106 (28/36) ======================= q-point: ( 0.20 0.20 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.632 ( -1.293 -1.293 9.394) 9.570 2.759 ( -5.120 -5.120 23.033) 24.144 3.084 ( 7.240 7.240 20.907) 23.280 3.134 ( 4.786 4.786 13.420) 15.030 3.139 ( -0.728 -0.728 3.388) 3.541 3.283 ( 2.785 2.785 -1.709) 4.293 3.290 ( -2.545 -2.545 -3.954) 5.347 3.392 ( 3.009 3.009 -2.184) 4.783 3.574 ( 4.434 4.434 2.298) 6.678 3.707 ( 7.624 7.624 -0.307) 10.786 3.741 ( 0.265 0.265 -11.426) 11.432 3.834 ( 2.168 2.168 -3.840) 4.914 3.989 ( -4.554 -4.554 -10.581) 12.387 4.005 ( 7.081 7.081 0.319) 10.019 4.210 ( -2.611 -2.611 2.903) 4.698 4.287 ( 0.379 0.379 -7.412) 7.431 4.550 ( 6.444 6.444 -0.905) 9.158 4.640 ( 3.055 3.055 -5.584) 7.060 5.082 ( -3.754 -3.754 0.509) 5.333 5.093 ( -2.966 -2.966 0.344) 4.208 5.156 ( -0.167 -0.167 0.414) 0.477 5.244 ( -2.402 -2.402 -1.397) 3.672 6.098 ( -0.997 -0.997 11.365) 11.452 6.124 ( -1.178 -1.178 11.014) 11.140 6.348 ( 2.387 2.387 12.324) 12.778 6.485 ( -5.750 -5.750 3.238) 8.753 6.590 ( -4.417 -4.417 9.219) 11.136 7.060 ( -1.871 -1.871 19.272) 19.453 7.156 ( 2.736 2.736 -5.354) 6.606 7.338 ( 4.739 4.739 -4.985) 8.353 7.556 ( 7.552 7.552 -1.939) 10.855 7.893 ( -1.644 -1.644 4.688) 5.233 7.942 ( -0.276 -0.276 9.926) 9.933 8.082 ( -5.808 -5.808 3.909) 9.096 8.262 ( -0.708 -0.708 -1.464) 1.774 8.330 ( 0.927 0.927 10.403) 10.485 8.599 ( -9.099 -9.099 -13.611) 18.731 8.635 ( 0.001 0.001 15.391) 15.391 8.767 ( -0.449 -0.449 9.596) 9.617 8.835 ( 5.810 5.810 -5.104) 9.673 9.020 ( 3.349 3.349 5.152) 6.998 9.095 ( 0.540 0.540 -3.879) 3.954 9.155 ( -5.435 -5.435 21.862) 23.173 9.277 ( -1.712 -1.712 5.290) 5.818 9.371 ( -3.015 -3.015 24.460) 24.829 9.421 ( -3.739 -3.739 -11.362) 12.532 9.637 ( 5.205 5.205 7.704) 10.656 9.657 ( 5.627 5.627 -3.633) 8.748 9.726 ( 0.740 0.740 17.505) 17.536 10.150 ( -3.866 -3.866 11.771) 12.979 10.162 ( -3.307 -3.307 -12.493) 13.340 10.229 ( -0.067 -0.067 10.005) 10.006 10.293 ( 5.564 5.564 8.076) 11.275 10.516 ( -3.332 -3.332 -9.698) 10.782 10.640 ( -1.462 -1.462 9.166) 9.397 10.676 ( -3.519 -3.519 -8.204) 9.595 10.784 ( 0.506 0.506 5.777) 5.821 10.954 ( -0.915 -0.915 -7.169) 7.285 10.998 ( 0.397 0.397 -4.486) 4.521 11.056 ( -0.149 -0.149 -9.395) 9.397 11.072 ( -0.771 -0.771 12.985) 13.031 11.124 ( 1.530 1.530 -7.611) 7.913 11.218 ( 4.174 4.174 12.351) 13.689 11.280 ( -1.597 -1.597 -6.558) 6.936 11.292 ( 1.106 1.106 10.888) 11.000 11.474 ( 2.881 2.881 -3.606) 5.441 11.644 ( -5.751 -5.751 -6.833) 10.622 11.659 ( -5.238 -5.238 12.444) 14.482 11.806 ( -0.131 -0.131 -3.372) 3.377 11.936 ( -4.590 -4.590 0.513) 6.512 12.019 ( -0.298 -0.298 -7.879) 7.890 12.079 ( 2.117 2.117 -1.866) 3.528 12.198 ( 0.129 0.129 -1.304) 1.316 12.276 ( -2.661 -2.661 -2.877) 4.738 12.293 ( -1.520 -1.520 3.754) 4.326 12.525 ( 2.494 2.494 -6.797) 7.657 12.613 ( 0.835 0.835 0.937) 1.508 12.675 ( 2.741 2.741 1.761) 4.257 12.696 ( 4.073 4.073 -1.215) 5.887 12.728 ( -2.247 -2.247 -0.742) 3.263 12.816 ( -0.968 -0.968 2.005) 2.428 12.889 ( -0.231 -0.231 0.282) 0.432 12.901 ( -1.457 -1.457 -8.083) 8.341 12.975 ( 3.124 3.124 5.196) 6.821 13.032 ( -3.650 -3.650 -3.071) 6.007 13.076 ( 2.642 2.642 0.427) 3.760 13.243 ( -1.833 -1.833 -3.203) 4.120 13.337 ( -1.817 -1.817 -6.420) 6.915 13.424 ( 1.898 1.898 1.537) 3.093 13.564 ( 2.015 2.015 -5.442) 6.142 13.567 ( 3.000 3.000 -5.897) 7.265 13.640 ( 6.280 6.280 -7.641) 11.716 13.772 ( -2.407 -2.407 -1.741) 3.824 13.909 ( 3.100 3.100 -6.377) 7.739 14.196 ( -7.022 -7.022 1.663) 10.069 14.212 ( -4.491 -4.491 14.036) 15.406 14.378 ( 2.046 2.046 1.956) 3.493 14.407 ( 3.560 3.560 13.696) 14.592 14.453 ( -2.922 -2.922 12.390) 13.061 14.589 ( 1.923 1.923 6.254) 6.820 14.690 ( 1.102 1.102 2.831) 3.232 14.822 ( 3.556 3.556 17.029) 17.756 14.935 ( 2.393 2.393 -0.694) 3.455 15.014 ( 6.065 6.065 4.871) 9.864 15.066 ( -2.782 -2.782 -1.100) 4.085 15.126 ( -1.582 -1.582 3.400) 4.070 15.425 ( 4.123 4.123 -2.135) 6.210 15.587 ( 1.478 1.478 -4.233) 4.721 16.006 ( -6.918 -6.918 0.861) 9.821 16.228 ( -0.719 -0.719 -8.541) 8.602 16.231 ( -4.782 -4.782 1.129) 6.856 16.392 ( 1.722 1.722 4.520) 5.134 16.424 ( 0.258 0.258 -0.165) 0.400 16.442 ( 7.131 7.131 4.703) 11.127 16.582 ( 3.073 3.073 0.507) 4.375 16.701 ( -4.942 -4.942 2.030) 7.279 16.748 ( 0.580 0.580 8.315) 8.356 17.176 ( -4.651 -4.651 7.542) 10.008 17.488 ( 1.540 1.540 -16.555) 16.697 17.536 ( 4.746 4.746 -16.739) 18.034 17.747 ( 8.501 8.501 -7.987) 14.433 17.801 ( 1.997 1.997 -12.863) 13.170 18.035 ( 0.188 0.188 -9.558) 9.562 18.051 ( 2.549 2.549 -12.098) 12.623 18.130 ( -0.175 -0.175 -9.216) 9.220 18.309 ( 2.695 2.695 -11.375) 11.996 18.338 ( -0.248 -0.248 -8.998) 9.005 18.687 ( -2.597 -2.597 -10.863) 11.467 18.689 ( -2.313 -2.313 -10.055) 10.573 18.897 ( -4.430 -4.430 -19.286) 20.278 19.786 ( 0.804 0.804 0.858) 1.425 20.198 ( -0.747 -0.747 -8.594) 8.659 20.333 ( -11.394 -11.394 3.185) 16.426 20.431 ( -4.648 -4.648 -0.459) 6.589 20.655 ( 3.359 3.359 -3.712) 6.029 20.784 ( 5.654 5.654 -6.407) 10.246 20.958 ( -3.024 -3.024 -2.779) 5.100 21.053 ( -0.179 -0.179 -5.319) 5.325 ======================= Grid point 107 (29/36) ======================= q-point: ( 0.40 0.20 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.627 ( 1.049 -3.764 13.204) 13.770 2.674 ( -3.277 -5.542 18.569) 19.653 3.132 ( 0.904 2.309 6.232) 6.707 3.158 ( -0.342 9.544 13.681) 16.685 3.209 ( 1.843 5.053 8.087) 9.712 3.236 ( -1.544 -1.317 1.763) 2.688 3.342 ( 3.243 2.431 -1.032) 4.182 3.404 ( -2.062 2.126 -1.447) 3.296 3.735 ( 5.179 -1.432 -13.403) 14.440 3.808 ( 6.756 -0.887 -0.993) 6.886 3.827 ( -0.489 -3.378 -11.936) 12.414 3.902 ( 8.075 4.598 -1.122) 9.360 4.013 ( 6.171 6.795 -1.207) 9.258 4.086 ( -1.881 4.372 -2.783) 5.513 4.105 ( -4.139 2.763 2.530) 5.583 4.225 ( -7.250 7.378 -1.982) 10.532 4.724 ( 11.985 1.489 1.722) 12.200 4.781 ( 8.596 -0.892 -2.212) 8.921 4.953 ( -7.874 -2.207 -0.169) 8.179 4.979 ( -9.638 -2.866 2.066) 10.266 5.157 ( 0.966 -3.181 0.126) 3.327 5.193 ( -2.154 -4.332 -0.324) 4.849 6.097 ( 1.970 -2.052 10.382) 10.765 6.134 ( 0.407 -5.475 10.128) 11.520 6.292 ( -3.247 -2.720 7.281) 8.423 6.345 ( -6.853 -5.112 5.558) 10.198 6.659 ( 8.670 7.548 14.169) 18.246 6.864 ( -10.559 9.194 15.450) 20.850 7.368 ( 9.869 -5.401 0.444) 11.259 7.455 ( 3.941 5.450 -5.836) 8.905 7.622 ( 1.411 -1.703 2.104) 3.053 7.773 ( -9.944 -2.281 4.331) 11.084 7.993 ( 7.254 2.955 2.598) 8.252 8.083 ( 2.834 -1.382 0.880) 3.274 8.176 ( -3.169 2.308 2.429) 4.612 8.326 ( -13.183 -5.799 -10.171) 17.631 8.444 ( 6.796 -4.611 3.806) 9.052 8.583 ( -5.781 -5.474 2.349) 8.301 8.863 ( 8.068 2.514 17.937) 19.828 8.953 ( 4.128 4.595 -2.665) 6.727 8.999 ( -2.942 2.510 13.473) 14.017 9.035 ( -5.036 1.167 11.989) 13.056 9.178 ( 2.136 -3.592 19.828) 20.263 9.243 ( -5.127 -1.211 6.905) 8.685 9.262 ( 2.370 -3.409 -7.172) 8.287 9.363 ( -4.251 -6.929 -1.474) 8.262 9.725 ( 1.948 6.519 9.394) 11.599 9.728 ( 2.299 6.306 4.907) 8.314 9.825 ( 7.151 2.191 5.806) 9.468 9.979 ( -7.930 1.741 4.237) 9.158 10.159 ( -0.077 -7.499 5.633) 9.380 10.184 ( -2.434 -4.464 8.462) 9.872 10.402 ( 3.409 4.779 -4.387) 7.328 10.487 ( -3.221 5.058 -2.232) 6.399 10.627 ( 2.967 -0.214 -6.957) 7.566 10.656 ( 1.714 0.823 5.450) 5.772 10.793 ( 0.555 1.253 3.372) 3.640 10.863 ( -4.847 5.108 -3.530) 7.877 11.001 ( -0.097 -2.523 -6.112) 6.613 11.028 ( -2.587 -1.918 -0.761) 3.309 11.092 ( 0.421 -1.353 0.585) 1.533 11.131 ( -3.125 -0.723 1.350) 3.480 11.250 ( 4.427 1.382 2.229) 5.146 11.281 ( 2.928 2.429 12.982) 13.528 11.340 ( 0.580 -2.426 3.751) 4.505 11.436 ( -9.031 0.477 0.139) 9.045 11.547 ( 4.491 -4.670 -2.306) 6.877 11.637 ( -2.375 -10.116 -2.150) 10.611 11.846 ( 3.625 -0.967 1.567) 4.066 11.896 ( 1.305 -8.403 -0.454) 8.516 11.937 ( -5.126 -1.901 -2.780) 6.133 11.999 ( -6.319 -11.831 -2.057) 13.569 12.259 ( 2.480 4.694 -4.138) 6.731 12.292 ( 0.525 2.286 -5.770) 6.228 12.354 ( 6.191 2.063 0.995) 6.601 12.499 ( -7.297 2.820 -2.574) 8.235 12.597 ( 5.273 3.144 -9.322) 11.162 12.714 ( 2.967 3.948 0.696) 4.987 12.746 ( -2.070 -0.830 -8.408) 8.698 12.774 ( 2.415 0.717 1.539) 2.953 12.805 ( -0.304 0.924 -0.864) 1.301 12.840 ( -3.672 -0.324 1.005) 3.820 12.882 ( 2.110 2.011 0.984) 3.077 12.960 ( -3.195 2.158 2.392) 4.537 13.074 ( 4.583 0.947 2.714) 5.409 13.164 ( 1.654 -1.183 -2.964) 3.594 13.171 ( -0.886 0.846 1.451) 1.899 13.277 ( -4.546 -2.599 -3.947) 6.558 13.480 ( 3.949 1.527 0.209) 4.239 13.568 ( -2.851 0.313 -2.494) 3.800 13.679 ( 7.173 4.040 -3.929) 9.122 13.715 ( 4.885 -0.534 -6.663) 8.279 13.785 ( -0.817 -2.281 -5.356) 5.879 13.925 ( -8.092 -0.061 -2.875) 8.588 14.003 ( -1.093 -0.093 -3.060) 3.250 14.095 ( -5.378 -4.198 -1.758) 7.045 14.399 ( 2.634 6.368 15.476) 16.941 14.453 ( -1.089 5.560 16.617) 17.557 14.532 ( 4.787 -0.199 12.364) 13.260 14.570 ( -0.320 4.497 5.141) 6.838 14.770 ( 2.555 3.582 5.900) 7.360 14.866 ( -4.956 1.192 7.016) 8.672 14.902 ( 4.635 -1.040 5.380) 7.177 15.015 ( -3.827 -1.050 5.168) 6.516 15.179 ( 7.680 1.444 1.621) 7.980 15.210 ( 6.443 -2.722 -0.970) 7.062 15.445 ( 0.253 3.766 -0.569) 3.818 15.549 ( -6.553 -1.484 -0.414) 6.732 15.946 ( 2.189 -12.082 -2.631) 12.558 16.066 ( -8.243 -9.397 -3.024) 12.861 16.250 ( 2.494 0.023 -5.962) 6.462 16.328 ( -4.616 3.391 -2.251) 6.154 16.482 ( 4.619 -1.348 5.178) 7.068 16.585 ( -4.837 -3.082 3.898) 6.934 16.632 ( 6.742 5.933 0.340) 8.987 16.732 ( -1.712 3.446 7.574) 8.496 16.750 ( 10.835 5.187 3.246) 12.443 17.002 ( -11.180 2.220 7.201) 13.482 17.556 ( 3.906 -5.387 -17.394) 18.623 17.601 ( 0.550 -0.491 -14.415) 14.434 17.834 ( 2.145 6.354 -7.721) 10.227 17.897 ( 0.709 9.975 -8.851) 13.354 18.002 ( 3.025 6.709 -10.147) 12.535 18.122 ( -2.928 8.191 -9.927) 13.199 18.200 ( 8.081 -0.286 -14.131) 16.281 18.292 ( -0.425 -4.047 -11.895) 12.572 18.412 ( 4.208 0.027 -10.643) 11.445 18.544 ( -7.789 -0.371 -9.883) 12.589 18.705 ( 1.695 -6.217 -11.670) 13.330 18.781 ( -5.659 -5.700 -16.526) 18.374 19.853 ( 6.528 -2.015 2.244) 7.191 20.061 ( -12.814 -6.371 3.448) 14.720 20.222 ( 3.018 -1.852 -6.105) 7.058 20.318 ( -5.687 -3.451 -3.087) 7.333 20.745 ( 5.152 0.783 -3.586) 6.326 20.850 ( -3.855 -1.747 -5.031) 6.575 20.929 ( 4.499 2.765 -4.537) 6.962 21.020 ( -3.165 0.598 -5.798) 6.632 ======================= Grid point 112 (30/36) ======================= q-point: ( 0.40 0.40 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.574 ( -1.007 -1.007 13.267) 13.344 2.590 ( -2.481 -2.481 15.556) 15.947 3.114 ( -0.363 -0.363 3.491) 3.528 3.139 ( -2.770 -2.770 1.912) 4.359 3.316 ( 1.389 1.389 -0.920) 2.170 3.319 ( 1.545 1.545 0.431) 2.227 3.445 ( 5.834 5.834 12.839) 15.261 3.477 ( 2.943 2.943 9.921) 10.758 3.717 ( -0.036 -0.036 -17.529) 17.529 3.748 ( -2.889 -2.889 -17.387) 17.860 3.888 ( 7.884 7.884 7.851) 13.637 4.036 ( 5.938 5.938 -2.373) 8.726 4.043 ( -3.229 -3.229 7.681) 8.936 4.137 ( -0.918 -0.918 -2.285) 2.628 4.235 ( 8.490 8.490 -0.837) 12.035 4.337 ( 0.713 0.713 -1.819) 2.080 4.775 ( 3.883 3.883 1.118) 5.603 4.792 ( 3.105 3.105 -2.342) 4.976 4.880 ( -4.545 -4.545 -0.920) 6.494 4.893 ( -5.627 -5.627 1.026) 8.023 5.086 ( -2.738 -2.738 1.417) 4.123 5.094 ( -3.680 -3.680 1.171) 5.335 6.055 ( -1.704 -1.704 9.484) 9.785 6.056 ( -1.637 -1.637 9.927) 10.193 6.228 ( -1.300 -1.300 5.703) 5.992 6.256 ( -3.522 -3.522 4.893) 6.982 6.845 ( 9.359 9.359 19.022) 23.174 6.985 ( -1.270 -1.270 22.995) 23.065 7.303 ( 3.112 3.112 2.386) 5.006 7.460 ( -8.781 -8.781 7.290) 14.400 7.655 ( 10.156 10.156 -7.775) 16.332 7.867 ( 0.485 0.485 -4.247) 4.302 7.888 ( -0.230 -0.230 -11.398) 11.403 8.130 ( -12.240 -12.240 -12.424) 21.307 8.150 ( 4.992 4.992 3.422) 7.845 8.231 ( -0.884 -0.884 -0.513) 1.352 8.375 ( 0.940 0.940 5.934) 6.080 8.463 ( -5.610 -5.610 3.306) 8.595 8.948 ( 5.206 5.206 18.735) 20.130 9.028 ( 0.979 0.979 -1.100) 1.769 9.034 ( 1.674 1.674 17.680) 17.838 9.071 ( -0.309 -0.309 14.471) 14.477 9.118 ( 0.051 0.051 18.256) 18.257 9.195 ( -4.989 -4.989 23.572) 24.605 9.195 ( -1.001 -1.001 -17.428) 17.486 9.231 ( -3.797 -3.797 -17.014) 17.841 9.834 ( 3.746 3.746 16.442) 17.274 9.853 ( 4.388 4.388 13.252) 14.634 9.896 ( 3.047 3.047 2.312) 4.890 10.005 ( -4.326 -4.326 9.439) 11.248 10.033 ( 0.662 0.662 4.532) 4.627 10.093 ( -3.027 -3.027 9.168) 10.118 10.462 ( 1.659 1.659 -13.992) 14.187 10.511 ( -2.472 -2.472 -11.901) 12.404 10.720 ( 4.246 4.246 7.061) 9.269 10.727 ( 7.928 7.928 2.649) 11.521 10.810 ( 0.340 0.340 8.413) 8.427 10.932 ( 0.990 0.990 -11.857) 11.939 10.939 ( -5.628 -5.628 7.572) 10.985 10.991 ( -1.599 -1.599 -5.322) 5.782 11.044 ( -0.435 -0.435 -8.551) 8.573 11.086 ( -2.893 -2.893 0.240) 4.098 11.261 ( 1.504 1.504 -14.920) 15.071 11.330 ( 1.792 1.792 16.929) 17.117 11.336 ( 2.052 2.052 18.643) 18.867 11.366 ( -6.762 -6.762 -15.257) 18.006 11.467 ( -1.947 -1.947 3.911) 4.783 11.492 ( -3.610 -3.610 10.554) 11.724 11.766 ( -1.991 -1.991 -2.966) 4.089 11.806 ( -5.796 -5.796 -2.600) 8.599 11.851 ( 1.060 1.060 3.819) 4.102 11.893 ( -2.560 -2.560 3.030) 4.721 12.344 ( 2.203 2.203 -8.465) 9.020 12.346 ( 2.331 2.331 -7.339) 8.046 12.409 ( 2.975 2.975 -4.183) 5.933 12.477 ( -3.340 -3.340 -6.233) 7.821 12.675 ( 3.811 3.811 -12.446) 13.563 12.733 ( -0.818 -0.818 -10.745) 10.807 12.770 ( 0.300 0.300 1.072) 1.153 12.793 ( -1.168 -1.168 0.844) 1.856 12.813 ( 3.240 3.240 6.168) 7.683 12.864 ( 1.426 1.426 6.776) 7.070 12.888 ( 0.365 0.365 3.179) 3.221 12.952 ( -2.298 -2.298 5.178) 6.113 13.139 ( -0.303 -0.303 -2.565) 2.601 13.146 ( 1.361 1.361 -5.827) 6.137 13.184 ( 1.448 1.448 0.153) 2.054 13.239 ( -1.201 -1.201 -4.084) 4.423 13.525 ( 3.048 3.048 1.630) 4.608 13.577 ( -0.327 -0.327 2.098) 2.149 13.672 ( -2.404 -2.404 0.506) 3.437 13.691 ( -4.086 -4.086 -5.307) 7.846 13.769 ( 4.953 4.953 -3.494) 7.827 13.889 ( -5.247 -5.247 -1.809) 7.638 14.041 ( 2.436 2.436 -8.232) 8.923 14.055 ( 0.498 0.498 -7.973) 8.004 14.541 ( 2.560 2.560 26.348) 26.596 14.548 ( 2.111 2.111 24.881) 25.059 14.555 ( 6.439 6.439 5.339) 10.556 14.658 ( 0.632 0.632 7.392) 7.446 14.763 ( 0.184 0.184 6.849) 6.854 14.827 ( -3.963 -3.963 4.481) 7.175 14.913 ( 1.759 1.759 3.106) 3.979 14.994 ( -3.775 -3.775 1.144) 5.460 15.246 ( 6.629 6.629 -1.357) 9.472 15.276 ( 5.669 5.669 -0.633) 8.043 15.450 ( -1.728 -1.728 0.725) 2.549 15.510 ( -4.310 -4.310 -0.817) 6.150 15.759 ( -2.714 -2.714 -6.709) 7.729 15.853 ( -9.412 -9.412 -6.107) 14.645 16.267 ( 1.939 1.939 -8.693) 9.115 16.326 ( -2.990 -2.990 -8.079) 9.118 16.479 ( 1.699 1.699 6.230) 6.677 16.525 ( -2.457 -2.457 4.838) 5.957 16.770 ( 4.761 4.761 2.532) 7.193 16.797 ( 1.751 1.751 5.414) 5.954 16.872 ( 6.813 6.813 15.214) 18.008 16.997 ( -3.614 -3.614 15.867) 16.669 17.494 ( -0.117 -0.117 -22.590) 22.591 17.537 ( -3.528 -3.528 -18.821) 19.472 18.057 ( 8.867 8.867 -6.268) 14.019 18.079 ( 6.083 6.083 -9.281) 12.655 18.162 ( 1.972 1.972 -11.638) 11.968 18.170 ( 6.138 6.138 -15.550) 17.809 18.242 ( 2.328 2.328 -11.180) 11.655 18.271 ( -1.366 -1.366 -13.006) 13.149 18.404 ( 1.575 1.575 -9.950) 10.196 18.509 ( -5.685 -5.685 -10.164) 12.959 18.557 ( -3.371 -3.371 -8.945) 10.136 18.628 ( -7.781 -7.781 -14.157) 17.930 19.832 ( 0.949 0.949 2.560) 2.890 19.912 ( -6.514 -6.514 3.355) 9.804 20.205 ( 0.508 0.508 -6.465) 6.505 20.245 ( -3.123 -3.123 -5.119) 6.762 20.767 ( 1.488 1.488 -3.353) 3.958 20.807 ( -2.249 -2.249 -3.935) 5.059 20.988 ( 2.486 2.486 -5.560) 6.578 21.022 ( -0.698 -0.698 -6.016) 6.097 ======================= Grid point 125 (31/36) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.868 ( -0.000 0.000 15.560) 15.560 3.178 ( -0.000 0.000 4.981) 4.981 3.178 ( 0.000 0.000 4.981) 4.981 3.229 ( 0.000 0.000 -19.965) 19.965 3.257 ( -0.000 0.000 -3.261) 3.261 3.257 ( 0.000 0.000 -3.261) 3.261 3.262 ( 0.000 0.000 10.122) 10.122 3.436 ( 0.000 0.000 19.321) 19.321 3.436 ( 0.000 0.000 19.321) 19.321 3.439 ( 0.000 0.000 -7.584) 7.584 3.736 ( -0.000 -0.000 -8.993) 8.993 3.736 ( -0.000 -0.000 -8.993) 8.993 3.829 ( 0.000 0.000 11.958) 11.958 4.044 ( 0.000 0.000 -9.708) 9.708 4.094 ( 0.000 0.000 -6.802) 6.802 4.094 ( 0.000 0.000 -6.802) 6.802 4.355 ( 0.000 0.000 3.876) 3.876 4.444 ( 0.000 -0.000 -5.453) 5.453 5.147 ( 0.000 0.000 -0.551) 0.551 5.147 ( 0.000 0.000 -0.551) 0.551 5.166 ( -0.000 0.000 2.854) 2.854 5.230 ( 0.000 0.000 -3.359) 3.359 6.388 ( 0.000 0.000 9.881) 9.881 6.388 ( -0.000 0.000 9.881) 9.881 6.434 ( 0.000 0.000 9.868) 9.868 6.580 ( 0.000 0.000 -4.819) 4.819 6.912 ( 0.000 0.000 -9.079) 9.079 6.912 ( 0.000 0.000 -9.079) 9.079 7.070 ( 0.000 0.000 6.219) 6.219 7.167 ( 0.000 0.000 -4.139) 4.139 7.780 ( -0.000 0.000 32.424) 32.424 8.147 ( 0.000 0.000 9.777) 9.777 8.147 ( 0.000 -0.000 9.777) 9.777 8.230 ( -0.000 -0.000 -1.895) 1.895 8.230 ( 0.000 -0.000 -1.895) 1.895 8.438 ( -0.000 0.000 -33.408) 33.408 8.552 ( 0.000 0.000 9.921) 9.921 8.628 ( -0.000 0.000 -0.260) 0.260 8.707 ( 0.000 0.000 -8.703) 8.703 8.707 ( 0.000 0.000 -8.703) 8.703 8.890 ( 0.000 0.000 7.602) 7.602 9.181 ( 0.000 0.000 -18.935) 18.935 9.315 ( -0.000 0.000 29.977) 29.977 9.410 ( 0.000 0.000 -0.248) 0.248 9.410 ( 0.000 0.000 -0.248) 0.248 9.772 ( -0.000 -0.000 15.286) 15.286 9.772 ( -0.000 -0.000 15.286) 15.286 9.805 ( 0.000 0.000 -22.182) 22.182 10.091 ( 0.000 0.000 31.579) 31.579 10.150 ( 0.000 0.000 -4.512) 4.512 10.150 ( 0.000 0.000 -4.512) 4.512 10.233 ( -0.000 0.000 25.344) 25.344 10.623 ( 0.000 0.000 -12.241) 12.241 10.658 ( -0.000 0.000 -25.226) 25.226 10.713 ( 0.000 0.000 22.584) 22.584 10.755 ( 0.000 0.000 2.186) 2.186 10.787 ( 0.000 0.000 -1.304) 1.304 10.825 ( -0.000 0.000 -3.114) 3.114 10.825 ( 0.000 0.000 -3.114) 3.114 10.990 ( -0.000 -0.000 1.493) 1.493 10.990 ( -0.000 0.000 1.493) 1.493 11.117 ( 0.000 0.000 -15.791) 15.791 11.218 ( -0.000 -0.000 10.107) 10.107 11.279 ( -0.000 0.000 1.927) 1.927 11.279 ( -0.000 0.000 1.927) 1.927 11.402 ( 0.000 -0.000 12.112) 12.112 11.480 ( 0.000 0.000 -19.066) 19.066 11.614 ( 0.000 -0.000 -10.054) 10.054 11.945 ( 0.000 0.000 0.306) 0.306 11.945 ( 0.000 0.000 0.306) 0.306 12.025 ( 0.000 0.000 4.819) 4.819 12.155 ( 0.000 0.000 -10.106) 10.106 12.213 ( 0.000 0.000 5.639) 5.639 12.213 ( 0.000 0.000 5.639) 5.639 12.459 ( -0.000 -0.000 -6.652) 6.652 12.459 ( 0.000 0.000 -6.652) 6.652 12.670 ( 0.000 -0.000 8.200) 8.200 12.675 ( -0.000 -0.000 14.599) 14.599 12.716 ( 0.000 0.000 1.200) 1.200 12.716 ( 0.000 0.000 1.200) 1.200 12.827 ( 0.000 0.000 -6.807) 6.807 12.845 ( -0.000 0.000 0.517) 0.517 12.845 ( 0.000 0.000 0.517) 0.517 12.980 ( -0.000 0.000 -13.552) 13.552 13.095 ( -0.000 0.000 6.673) 6.673 13.114 ( -0.000 0.000 9.730) 9.730 13.253 ( 0.000 0.000 -3.771) 3.771 13.253 ( -0.000 0.000 -3.771) 3.771 13.260 ( -0.000 0.000 -7.393) 7.393 13.340 ( 0.000 0.000 -12.201) 12.201 13.365 ( -0.000 -0.000 -0.057) 0.057 13.365 ( 0.000 0.000 -0.057) 0.057 13.799 ( 0.000 0.000 -0.361) 0.361 13.799 ( -0.000 0.000 -0.361) 0.361 14.363 ( 0.000 0.000 1.865) 1.865 14.363 ( 0.000 0.000 1.865) 1.865 14.503 ( 0.000 -0.000 9.070) 9.070 14.695 ( 0.000 0.000 2.315) 2.315 14.704 ( 0.000 0.000 1.616) 1.616 14.716 ( 0.000 0.000 -10.398) 10.398 14.772 ( -0.000 -0.000 0.813) 0.813 14.772 ( -0.000 0.000 0.813) 0.813 14.839 ( 0.000 0.000 19.743) 19.743 15.046 ( 0.000 0.000 -6.881) 6.881 15.173 ( 0.000 0.000 23.417) 23.417 15.194 ( 0.000 0.000 -2.887) 2.887 15.194 ( 0.000 0.000 -2.887) 2.887 15.788 ( -0.000 0.000 -32.037) 32.037 15.810 ( 0.000 0.000 37.605) 37.605 16.200 ( 0.000 0.000 1.096) 1.096 16.200 ( 0.000 0.000 1.096) 1.096 16.369 ( 0.000 0.000 2.691) 2.691 16.369 ( -0.000 0.000 2.691) 2.691 16.515 ( 0.000 0.000 -27.556) 27.556 16.786 ( 0.000 -0.000 -0.171) 0.171 16.786 ( 0.000 0.000 -0.171) 0.171 16.795 ( 0.000 0.000 15.625) 15.625 17.118 ( 0.000 0.000 -16.979) 16.979 17.163 ( 0.000 0.000 -4.417) 4.417 17.246 ( 0.000 0.000 -7.071) 7.071 17.569 ( 0.000 0.000 7.727) 7.727 17.569 ( -0.000 0.000 7.727) 7.727 17.944 ( 0.000 0.000 -3.159) 3.159 17.949 ( 0.000 0.000 -3.489) 3.489 17.992 ( 0.000 0.000 -9.868) 9.868 17.992 ( 0.000 0.000 -9.868) 9.868 18.335 ( 0.000 0.000 9.990) 9.990 18.565 ( 0.000 0.000 -5.346) 5.346 18.565 ( 0.000 0.000 -5.346) 5.346 18.615 ( -0.000 -0.000 -17.509) 17.509 19.843 ( 0.000 0.000 6.852) 6.852 20.024 ( 0.000 0.000 -10.956) 10.956 20.511 ( -0.000 0.000 -1.375) 1.375 20.511 ( -0.000 0.000 -1.375) 1.375 20.616 ( 0.000 0.000 1.086) 1.086 20.630 ( 0.000 0.000 -0.316) 0.316 20.979 ( -0.000 0.000 -1.458) 1.458 20.979 ( 0.000 0.000 -1.458) 1.458 ======================= Grid point 126 (32/36) ======================= q-point: ( 0.20 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.880 ( 1.532 0.000 14.605) 14.685 3.162 ( -3.690 0.000 -7.981) 8.793 3.189 ( 0.990 0.000 4.419) 4.529 3.202 ( 1.264 0.000 3.869) 4.071 3.234 ( -0.523 0.000 1.128) 1.243 3.331 ( 1.520 0.000 -3.212) 3.553 3.348 ( 4.761 0.000 5.755) 7.469 3.396 ( -0.418 0.000 8.607) 8.618 3.428 ( -0.061 0.000 16.042) 16.042 3.530 ( 8.442 0.000 -5.002) 9.812 3.700 ( -2.267 0.000 -11.311) 11.536 3.722 ( -0.678 0.000 -8.020) 8.048 3.831 ( -0.994 0.000 -1.375) 1.697 3.996 ( -6.631 0.000 -6.435) 9.240 4.040 ( 7.161 0.000 2.562) 7.605 4.332 ( -5.223 0.000 0.956) 5.310 4.376 ( 17.354 0.000 -3.114) 17.631 4.539 ( 9.233 0.000 -2.605) 9.593 5.098 ( -4.690 0.000 -0.487) 4.715 5.137 ( -1.154 0.000 0.146) 1.163 5.178 ( 0.419 0.000 1.575) 1.630 5.231 ( 0.371 0.000 -2.066) 2.099 6.314 ( -3.754 0.000 8.087) 8.916 6.377 ( -0.354 0.000 7.863) 7.871 6.465 ( -2.485 0.000 3.088) 3.964 6.602 ( 4.933 0.000 3.805) 6.230 6.744 ( -10.746 0.000 -1.155) 10.808 6.924 ( 0.650 0.000 -6.170) 6.204 7.211 ( 7.774 0.000 -2.442) 8.148 7.220 ( 4.678 0.000 -2.227) 5.181 7.766 ( -1.049 0.000 26.877) 26.898 8.100 ( -5.326 0.000 6.765) 8.610 8.117 ( -2.211 0.000 9.155) 9.418 8.195 ( -2.254 0.000 -1.017) 2.473 8.209 ( -2.260 0.000 -1.409) 2.663 8.327 ( -8.685 0.000 -24.980) 26.446 8.552 ( 1.185 0.000 7.875) 7.963 8.670 ( 4.142 0.000 -2.793) 4.996 8.765 ( 5.010 0.000 -10.101) 11.275 8.782 ( 4.699 0.000 -4.540) 6.534 8.866 ( -1.435 0.000 8.717) 8.835 9.155 ( -1.970 0.000 -17.408) 17.519 9.276 ( -5.408 0.000 9.793) 11.187 9.415 ( -0.569 0.000 -0.685) 0.890 9.450 ( 4.941 0.000 15.504) 16.272 9.781 ( 2.781 0.000 7.412) 7.917 9.806 ( 2.805 0.000 15.863) 16.109 9.838 ( 1.328 0.000 -9.189) 9.285 10.000 ( -5.704 0.000 18.871) 19.714 10.112 ( -2.139 0.000 16.035) 16.177 10.203 ( 2.962 0.000 4.361) 5.272 10.343 ( 7.363 0.000 -0.545) 7.383 10.496 ( -13.509 0.000 2.559) 13.749 10.507 ( -7.452 0.000 1.085) 7.531 10.539 ( -9.794 0.000 -10.245) 14.173 10.662 ( -4.376 0.000 -9.480) 10.442 10.699 ( -4.285 0.000 -4.813) 6.444 10.885 ( -3.548 0.000 5.432) 6.488 10.947 ( 5.054 0.000 -8.845) 10.187 10.966 ( 6.306 0.000 -0.052) 6.306 11.059 ( 4.130 0.000 1.807) 4.508 11.126 ( -2.421 0.000 -1.883) 3.067 11.301 ( -1.640 0.000 -2.089) 2.655 11.331 ( 4.849 0.000 5.930) 7.660 11.380 ( 9.712 0.000 1.262) 9.793 11.456 ( 0.554 0.000 -9.797) 9.812 11.466 ( 4.815 0.000 9.121) 10.314 11.659 ( 4.016 0.000 -9.640) 10.443 11.899 ( -6.699 0.000 2.022) 6.997 11.914 ( -2.368 0.000 0.099) 2.370 12.020 ( 5.101 0.000 4.399) 6.736 12.120 ( -6.629 0.000 4.490) 8.007 12.181 ( 2.073 0.000 -8.119) 8.379 12.275 ( 4.027 0.000 3.092) 5.077 12.390 ( -8.141 0.000 -7.244) 10.897 12.448 ( -1.563 0.000 0.693) 1.710 12.560 ( -6.181 0.000 -2.200) 6.561 12.621 ( -1.598 0.000 8.591) 8.738 12.678 ( -0.432 0.000 -3.128) 3.157 12.746 ( 0.953 0.000 0.113) 0.959 12.792 ( -5.225 0.000 -6.300) 8.184 12.846 ( 1.638 0.000 2.402) 2.908 12.928 ( -1.656 0.000 1.109) 1.993 12.981 ( 3.278 0.000 2.471) 4.106 13.071 ( -2.359 0.000 3.131) 3.920 13.138 ( 4.091 0.000 6.108) 7.351 13.206 ( -2.191 0.000 -4.300) 4.826 13.248 ( -2.283 0.000 -6.411) 6.805 13.282 ( 4.743 0.000 -6.676) 8.189 13.363 ( 5.646 0.000 -2.922) 6.357 13.467 ( 7.217 0.000 -1.948) 7.476 13.503 ( 5.596 0.000 -2.763) 6.241 13.779 ( -1.908 0.000 -0.812) 2.073 13.809 ( 1.600 0.000 -0.883) 1.827 14.318 ( -16.965 0.000 1.046) 16.997 14.339 ( -4.302 0.000 1.566) 4.578 14.408 ( 2.698 0.000 2.080) 3.407 14.590 ( -5.779 0.000 2.096) 6.147 14.625 ( -3.432 0.000 0.739) 3.511 14.633 ( -2.567 0.000 -1.111) 2.797 14.779 ( 2.590 0.000 6.972) 7.438 14.932 ( 5.772 0.000 5.541) 8.001 14.944 ( 11.130 0.000 0.427) 11.139 15.046 ( 2.756 0.000 0.364) 2.780 15.218 ( 5.075 0.000 22.609) 23.172 15.261 ( 4.107 0.000 -1.742) 4.462 15.398 ( 10.325 0.000 0.711) 10.349 15.745 ( -4.768 0.000 25.939) 26.374 15.816 ( 2.229 0.000 -22.299) 22.410 16.210 ( 1.038 0.000 1.326) 1.684 16.223 ( 1.788 0.000 0.449) 1.843 16.356 ( -7.107 0.000 -17.994) 19.346 16.390 ( 0.988 0.000 2.764) 2.935 16.480 ( 1.082 0.000 -1.442) 1.803 16.622 ( -5.902 0.000 5.568) 8.114 16.653 ( -5.487 0.000 -8.959) 10.506 16.878 ( -1.166 0.000 5.439) 5.563 17.153 ( -4.019 0.000 -2.207) 4.585 17.198 ( 8.082 0.000 -10.656) 13.375 17.409 ( 13.694 0.000 -0.970) 13.728 17.569 ( -0.113 0.000 3.666) 3.667 17.656 ( 6.945 0.000 2.760) 7.473 17.880 ( -4.343 0.000 -4.300) 6.111 17.916 ( -2.656 0.000 -4.325) 5.075 17.975 ( -1.360 0.000 -8.327) 8.437 18.073 ( 5.864 0.000 -6.105) 8.465 18.314 ( -3.293 0.000 5.748) 6.624 18.519 ( -4.453 0.000 -5.151) 6.809 18.566 ( -0.120 0.000 -6.438) 6.439 18.588 ( -1.487 0.000 -14.788) 14.863 19.853 ( 1.697 0.000 6.259) 6.485 20.027 ( 1.471 0.000 -9.375) 9.489 20.488 ( -6.832 0.000 0.351) 6.841 20.491 ( -10.476 0.000 0.340) 10.482 20.557 ( 4.319 0.000 -1.439) 4.552 20.657 ( 6.154 0.000 -1.439) 6.320 20.936 ( -4.027 0.000 -1.482) 4.291 20.987 ( -0.324 0.000 -1.702) 1.733 ======================= Grid point 127 (33/36) ======================= q-point: ( 0.40 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.943 ( 4.543 0.000 11.460) 12.328 3.058 ( -6.036 0.000 3.929) 7.202 3.213 ( 1.192 0.000 2.996) 3.224 3.229 ( -0.252 0.000 2.218) 2.233 3.231 ( 1.911 0.000 4.400) 4.797 3.284 ( -2.998 0.000 6.780) 7.413 3.404 ( 1.222 0.000 9.618) 9.695 3.425 ( -0.629 0.000 10.049) 10.068 3.473 ( 5.127 0.000 -13.229) 14.188 3.593 ( -6.325 0.000 -15.719) 16.944 3.711 ( 4.695 0.000 -7.705) 9.023 3.766 ( 3.003 0.000 -9.140) 9.621 3.915 ( 4.116 0.000 -1.041) 4.246 3.956 ( 9.893 0.000 1.376) 9.989 4.110 ( -2.650 0.000 1.513) 3.052 4.148 ( -11.988 0.000 0.509) 11.999 4.753 ( 10.634 0.000 -1.067) 10.687 4.755 ( 17.929 0.000 1.228) 17.971 4.957 ( -8.686 0.000 -0.534) 8.702 5.050 ( -9.240 0.000 0.967) 9.291 5.193 ( 2.083 0.000 0.289) 2.103 5.233 ( -0.842 0.000 -0.052) 0.844 6.278 ( 1.043 0.000 4.989) 5.097 6.358 ( -5.898 0.000 1.639) 6.121 6.406 ( 3.682 0.000 4.659) 5.938 6.536 ( -8.647 0.000 2.059) 8.889 6.761 ( 8.710 0.000 7.835) 11.715 6.902 ( -3.822 0.000 2.397) 4.511 7.310 ( 3.638 0.000 -1.622) 3.984 7.331 ( 2.421 0.000 -3.747) 4.461 7.773 ( 3.231 0.000 10.253) 10.750 7.925 ( -10.138 0.000 -0.249) 10.141 8.092 ( 0.576 0.000 5.877) 5.905 8.142 ( -3.604 0.000 1.021) 3.746 8.162 ( -0.816 0.000 -0.987) 1.281 8.183 ( -3.701 0.000 -8.640) 9.399 8.623 ( 5.037 0.000 6.972) 8.601 8.718 ( -2.519 0.000 1.645) 3.008 8.825 ( 3.520 0.000 0.080) 3.521 8.889 ( -0.102 0.000 -2.642) 2.644 8.906 ( 8.530 0.000 -7.270) 11.208 9.103 ( -9.942 0.000 -2.227) 10.189 9.162 ( 4.822 0.000 -9.673) 10.808 9.327 ( -8.149 0.000 -1.758) 8.337 9.605 ( 9.204 0.000 21.244) 23.152 9.778 ( -5.774 0.000 19.004) 19.862 9.867 ( 2.890 0.000 15.547) 15.813 9.919 ( -2.191 0.000 14.575) 14.739 9.921 ( 7.704 0.000 -4.762) 9.057 10.068 ( -4.041 0.000 15.625) 16.139 10.255 ( -4.477 0.000 -6.116) 7.580 10.263 ( 3.105 0.000 2.403) 3.926 10.315 ( -6.721 0.000 -10.033) 12.076 10.358 ( -6.720 0.000 -1.858) 6.973 10.593 ( 10.014 0.000 -0.419) 10.022 10.597 ( -1.355 0.000 -8.470) 8.578 10.617 ( -3.027 0.000 -9.957) 10.407 10.772 ( -6.855 0.000 1.176) 6.955 11.045 ( 2.043 0.000 -3.285) 3.868 11.066 ( 3.301 0.000 1.649) 3.690 11.081 ( -1.772 0.000 -3.979) 4.356 11.102 ( -0.077 0.000 1.527) 1.529 11.243 ( 2.358 0.000 -2.957) 3.782 11.386 ( -7.485 0.000 -2.948) 8.044 11.455 ( 5.687 0.000 9.742) 11.281 11.523 ( -0.401 0.000 8.637) 8.646 11.585 ( 8.978 0.000 3.106) 9.500 11.754 ( -7.339 0.000 2.789) 7.851 11.773 ( 7.257 0.000 -9.118) 11.654 11.881 ( -1.279 0.000 -1.086) 1.678 12.028 ( -1.251 0.000 1.560) 1.999 12.140 ( -12.455 0.000 -6.313) 13.964 12.163 ( 5.470 0.000 1.014) 5.563 12.209 ( 0.174 0.000 -0.937) 0.953 12.363 ( 4.373 0.000 0.862) 4.457 12.431 ( -0.508 0.000 1.094) 1.206 12.504 ( 2.110 0.000 -3.825) 4.368 12.637 ( -5.510 0.000 -5.540) 7.814 12.643 ( 2.863 0.000 2.371) 3.717 12.703 ( -2.755 0.000 -1.788) 3.285 12.802 ( 3.708 0.000 -2.237) 4.331 12.834 ( -0.219 0.000 2.738) 2.747 12.866 ( -2.756 0.000 0.145) 2.760 12.919 ( -6.853 0.000 0.367) 6.863 13.106 ( 3.777 0.000 0.707) 3.842 13.168 ( -2.116 0.000 -0.681) 2.223 13.212 ( 2.724 0.000 0.977) 2.894 13.250 ( 0.425 0.000 -0.376) 0.568 13.446 ( 9.239 0.000 -6.859) 11.506 13.479 ( 5.223 0.000 1.317) 5.386 13.548 ( -0.426 0.000 -0.196) 0.469 13.569 ( -0.249 0.000 -4.579) 4.586 13.746 ( 1.413 0.000 -0.641) 1.552 13.912 ( 8.887 0.000 -2.221) 9.160 13.943 ( -15.999 0.000 -1.697) 16.089 14.145 ( -12.308 0.000 -0.455) 12.316 14.488 ( 4.247 0.000 2.513) 4.935 14.551 ( 0.708 0.000 1.442) 1.606 14.573 ( -3.714 0.000 2.689) 4.585 14.577 ( -1.588 0.000 1.072) 1.916 14.856 ( 3.965 0.000 3.585) 5.346 14.930 ( -2.981 0.000 -0.213) 2.988 15.168 ( 9.336 0.000 -0.082) 9.336 15.237 ( 10.887 0.000 16.436) 19.714 15.291 ( -2.082 0.000 -0.764) 2.217 15.385 ( 5.215 0.000 13.988) 14.928 15.458 ( 1.488 0.000 16.775) 16.841 15.648 ( -6.670 0.000 15.739) 17.094 15.892 ( 6.184 0.000 -21.248) 22.129 16.090 ( -12.310 0.000 -11.821) 17.067 16.251 ( 3.148 0.000 2.033) 3.747 16.317 ( 4.266 0.000 -11.300) 12.078 16.341 ( -4.983 0.000 2.881) 5.756 16.418 ( -5.199 0.000 -14.266) 15.184 16.630 ( 5.810 0.000 4.190) 7.163 16.766 ( 11.947 0.000 2.384) 12.183 16.778 ( -7.157 0.000 3.513) 7.973 17.007 ( -9.964 0.000 1.241) 10.041 17.395 ( 9.408 0.000 -4.924) 10.619 17.541 ( -3.825 0.000 -3.246) 5.017 17.678 ( 10.324 0.000 5.598) 11.744 17.777 ( 1.876 0.000 -0.032) 1.876 17.811 ( -1.054 0.000 -1.934) 2.203 17.846 ( -3.501 0.000 -4.373) 5.602 17.977 ( 4.191 0.000 -9.239) 10.145 18.163 ( -10.458 0.000 -6.427) 12.275 18.221 ( 8.098 0.000 -4.925) 9.478 18.389 ( -7.678 0.000 -4.839) 9.076 18.567 ( 0.577 0.000 -7.433) 7.455 18.577 ( -0.219 0.000 -7.580) 7.584 19.954 ( 8.507 0.000 4.616) 9.679 20.105 ( 4.116 0.000 -4.853) 6.363 20.223 ( -10.996 0.000 1.962) 11.170 20.313 ( -9.682 0.000 -2.322) 9.957 20.677 ( 6.856 0.000 -1.525) 7.024 20.813 ( 7.518 0.000 -1.995) 7.779 20.822 ( -6.667 0.000 -1.528) 6.840 20.939 ( -4.361 0.000 -1.914) 4.763 ======================= Grid point 131 (34/36) ======================= q-point: ( 0.20 0.20 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.873 ( -0.074 -0.074 14.560) 14.561 3.100 ( -4.694 -4.694 2.723) 7.175 3.172 ( -0.382 -0.382 -0.913) 1.061 3.236 ( 0.346 0.346 -1.286) 1.376 3.259 ( 1.770 1.770 1.730) 3.043 3.279 ( -3.244 -3.244 9.814) 10.833 3.388 ( 1.461 1.461 -9.394) 9.618 3.430 ( 6.584 6.584 8.949) 12.915 3.531 ( 4.291 4.291 16.645) 17.717 3.602 ( 7.428 7.428 -7.113) 12.687 3.613 ( -5.668 -5.668 -16.134) 18.015 3.729 ( 2.472 2.472 -1.538) 3.819 3.897 ( 1.954 1.954 -0.565) 2.821 3.952 ( 3.194 3.194 -6.221) 7.689 4.216 ( 3.758 3.758 0.974) 5.403 4.241 ( 0.227 0.227 -0.057) 0.326 4.530 ( 7.323 7.323 -0.554) 10.372 4.552 ( 5.155 5.155 -3.036) 7.897 5.088 ( -3.155 -3.155 0.246) 4.469 5.094 ( -2.797 -2.797 -0.243) 3.963 5.178 ( -0.214 -0.214 1.701) 1.727 5.214 ( -1.185 -1.185 -1.730) 2.409 6.289 ( -2.458 -2.458 7.241) 8.032 6.311 ( -2.808 -2.808 6.204) 7.366 6.502 ( -3.217 -3.217 2.293) 5.095 6.505 ( -4.359 -4.359 -0.347) 6.174 6.770 ( 3.136 3.136 10.196) 11.119 6.985 ( 4.976 4.976 -10.884) 12.961 7.259 ( 4.033 4.033 0.613) 5.736 7.268 ( 4.286 4.286 -1.875) 6.345 7.744 ( -1.899 -1.899 22.363) 22.524 8.028 ( -4.915 -4.915 6.275) 9.364 8.080 ( -6.222 -6.222 1.950) 9.013 8.168 ( 0.333 0.333 5.824) 5.843 8.214 ( -4.470 -4.470 -12.879) 14.347 8.251 ( -3.382 -3.382 -11.842) 12.772 8.543 ( -0.213 -0.213 9.377) 9.382 8.708 ( 3.092 3.092 -8.218) 9.309 8.721 ( -1.873 -1.873 1.410) 3.001 8.831 ( 2.431 2.431 -11.121) 11.640 8.884 ( 2.201 2.201 7.814) 8.411 9.137 ( -1.653 -1.653 -15.269) 15.447 9.302 ( -0.960 -0.960 7.476) 7.598 9.368 ( -1.692 -1.692 -2.004) 3.121 9.492 ( 3.511 3.511 19.028) 19.665 9.777 ( 1.836 1.836 1.319) 2.912 9.819 ( 1.151 1.151 18.718) 18.789 9.919 ( 4.546 4.546 -4.186) 7.671 9.931 ( -2.571 -2.571 17.997) 18.360 10.168 ( 0.625 0.625 23.437) 23.454 10.257 ( 0.683 0.683 -15.699) 15.729 10.312 ( 0.192 0.192 7.952) 7.957 10.388 ( -1.459 -1.459 -1.713) 2.682 10.459 ( -4.369 -4.369 12.495) 13.939 10.558 ( -6.567 -6.567 -3.727) 10.007 10.648 ( -0.703 -0.703 -18.501) 18.528 10.651 ( -2.651 -2.651 -5.225) 6.432 10.850 ( -2.797 -2.797 -17.646) 18.084 10.906 ( 0.153 0.153 6.110) 6.114 10.978 ( 2.080 2.080 -4.021) 4.983 10.986 ( -1.103 -1.103 6.231) 6.423 11.187 ( -2.690 -2.690 -7.406) 8.326 11.289 ( -1.348 -1.348 6.705) 6.971 11.385 ( -2.981 -2.981 -7.585) 8.678 11.435 ( 7.861 7.861 8.005) 13.700 11.499 ( 6.729 6.729 -0.707) 9.542 11.511 ( 3.466 3.466 10.711) 11.779 11.702 ( 3.178 3.178 -8.331) 9.466 11.851 ( -4.111 -4.111 5.130) 7.754 11.873 ( -2.557 -2.557 -0.425) 3.641 12.050 ( -0.309 -0.309 1.776) 1.829 12.057 ( -4.787 -4.787 4.037) 7.882 12.155 ( -3.563 -3.563 -3.289) 6.017 12.188 ( 0.886 0.886 -6.406) 6.527 12.358 ( -1.783 -1.783 3.536) 4.343 12.451 ( -4.078 -4.078 -3.032) 6.516 12.540 ( -0.630 -0.630 -6.962) 7.018 12.553 ( -4.609 -4.609 -4.563) 7.957 12.739 ( 1.502 1.502 3.059) 3.724 12.761 ( 2.815 2.815 3.666) 5.412 12.818 ( -1.209 -1.209 -2.851) 3.324 12.823 ( 2.138 2.138 -1.600) 3.421 12.910 ( -0.166 -0.166 4.705) 4.711 13.022 ( 1.257 1.257 -2.676) 3.213 13.048 ( -0.989 -0.989 3.679) 3.936 13.143 ( -1.230 -1.230 -5.660) 5.921 13.192 ( 2.966 2.966 8.140) 9.157 13.258 ( 0.123 0.123 -0.556) 0.583 13.375 ( 3.175 3.175 -4.733) 6.524 13.411 ( 5.474 5.474 -8.272) 11.329 13.512 ( 4.266 4.266 -0.052) 6.033 13.539 ( 3.294 3.294 -3.021) 5.552 13.764 ( -1.377 -1.377 1.270) 2.325 13.812 ( 0.770 0.770 -3.573) 3.735 14.226 ( -9.128 -9.128 1.483) 12.994 14.258 ( -10.936 -10.936 -1.510) 15.540 14.441 ( 2.980 2.980 3.701) 5.608 14.494 ( 3.235 3.235 -1.030) 4.689 14.708 ( 3.198 3.198 4.971) 6.720 14.735 ( 2.281 2.281 3.064) 4.448 14.819 ( 1.845 1.845 6.523) 7.025 14.893 ( 0.939 0.939 -3.318) 3.574 14.981 ( 4.816 4.816 3.740) 7.770 15.030 ( 0.773 0.773 -2.128) 2.392 15.237 ( 2.864 2.864 25.426) 25.747 15.400 ( 4.862 4.862 -0.149) 6.878 15.407 ( 2.846 2.846 3.208) 5.147 15.706 ( -3.742 -3.742 28.354) 28.844 15.820 ( 1.471 1.471 -26.682) 26.763 16.096 ( -7.144 -7.144 3.354) 10.645 16.191 ( -6.082 -6.082 -4.318) 9.624 16.282 ( -6.447 -6.447 -20.484) 22.422 16.476 ( 2.947 2.947 4.827) 6.377 16.557 ( 6.414 6.414 -2.647) 9.449 16.557 ( 2.546 2.546 4.750) 5.961 16.641 ( -1.737 -1.737 -5.473) 5.999 16.899 ( 0.588 0.588 8.951) 8.989 17.123 ( -0.206 -0.206 -14.472) 14.475 17.370 ( 2.210 2.210 7.344) 7.982 17.390 ( 7.155 7.155 -0.857) 10.155 17.624 ( 3.901 3.901 -1.037) 5.613 17.707 ( 5.190 5.190 -1.005) 7.408 17.852 ( -3.735 -3.735 -7.520) 9.189 17.879 ( -0.633 -0.633 -6.187) 6.251 18.015 ( 2.090 2.090 -0.829) 3.070 18.104 ( 3.344 3.344 -8.741) 9.938 18.308 ( -1.558 -1.558 6.136) 6.519 18.517 ( -2.443 -2.443 -5.128) 6.183 18.518 ( -2.482 -2.482 -6.920) 7.760 18.543 ( -3.172 -3.172 -14.744) 15.411 19.862 ( 1.200 1.200 6.511) 6.729 20.021 ( 0.532 0.532 -9.120) 9.151 20.384 ( -9.448 -9.448 2.030) 13.515 20.414 ( -6.686 -6.686 -1.150) 9.525 20.625 ( 3.663 3.663 0.672) 5.223 20.676 ( 4.029 4.029 -4.314) 7.146 20.933 ( -1.840 -1.840 0.294) 2.618 20.968 ( -0.946 -0.946 -3.171) 3.442 ======================= Grid point 132 (35/36) ======================= q-point: ( 0.40 0.20 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.900 ( 2.879 -2.860 13.286) 13.891 2.989 ( -5.410 -4.974 9.638) 12.120 3.183 ( 1.409 -1.174 1.969) 2.691 3.224 ( -2.262 -2.007 4.583) 5.491 3.248 ( 0.859 -0.240 -1.402) 1.661 3.267 ( -0.667 0.334 -0.788) 1.085 3.422 ( 2.214 -3.147 -13.514) 14.052 3.490 ( -4.018 -4.277 -13.288) 14.526 3.540 ( 1.925 8.715 7.842) 11.881 3.564 ( -0.267 10.751 12.723) 16.660 3.799 ( 7.938 6.077 -6.160) 11.742 3.845 ( 5.466 4.460 -5.009) 8.652 3.992 ( 3.089 5.625 -2.080) 6.746 4.001 ( 6.872 5.964 -0.994) 9.153 4.160 ( -4.373 4.346 2.034) 6.492 4.211 ( -7.360 4.890 -0.361) 8.844 4.743 ( 13.070 -0.350 0.485) 13.083 4.754 ( 11.413 -0.147 -0.716) 11.437 4.951 ( -8.419 -1.218 -0.035) 8.506 5.006 ( -8.320 -4.143 0.626) 9.316 5.167 ( 0.372 -2.346 0.554) 2.439 5.193 ( -1.230 -3.584 0.099) 3.790 6.253 ( 0.269 -2.096 4.903) 5.340 6.284 ( -1.067 -4.775 4.298) 6.513 6.383 ( -3.075 -3.256 2.022) 4.914 6.419 ( -4.977 -7.117 1.887) 8.887 6.907 ( 8.426 10.650 10.378) 17.091 7.034 ( -2.051 11.591 0.112) 11.772 7.355 ( 4.173 2.098 -1.332) 4.856 7.363 ( 3.551 5.019 -2.124) 6.504 7.725 ( 1.807 -4.617 9.983) 11.147 7.862 ( -9.964 -5.347 1.954) 11.475 7.993 ( -1.202 -8.825 -0.037) 8.906 8.046 ( -6.427 -6.679 -10.683) 14.143 8.188 ( 0.902 0.829 2.707) 2.971 8.217 ( -1.727 1.705 -0.009) 2.427 8.578 ( 3.617 -3.305 8.763) 10.040 8.662 ( -3.719 -4.469 5.824) 8.229 8.791 ( 4.135 -0.660 -10.175) 11.003 8.853 ( -1.074 -1.674 -11.694) 11.862 8.969 ( 5.744 2.063 1.107) 6.203 9.086 ( -4.219 -2.707 -7.794) 9.267 9.238 ( -0.183 5.674 2.481) 6.195 9.319 ( -5.095 0.654 1.521) 5.357 9.620 ( 8.392 0.672 22.150) 23.696 9.781 ( -5.534 -1.024 21.072) 21.811 9.852 ( 4.230 2.217 5.178) 7.044 9.914 ( -1.069 2.927 9.823) 10.306 10.021 ( 6.158 5.347 1.233) 8.248 10.144 ( -3.917 3.220 17.480) 18.201 10.227 ( 0.583 -1.061 -7.397) 7.495 10.283 ( -2.120 1.295 2.475) 3.507 10.318 ( -2.627 2.806 2.101) 4.381 10.410 ( -6.914 -1.695 1.414) 7.258 10.534 ( 5.311 -1.204 -5.482) 7.727 10.593 ( -2.413 0.073 -15.973) 16.155 10.636 ( 2.861 1.083 -6.647) 7.317 10.755 ( -5.642 -0.628 -6.731) 8.806 10.973 ( 2.789 -4.874 1.882) 5.922 11.002 ( 1.412 -3.425 -5.550) 6.673 11.049 ( 4.183 -1.587 -0.800) 4.545 11.114 ( -1.884 -1.888 -4.985) 5.653 11.215 ( -2.799 -3.358 2.150) 4.872 11.289 ( -6.975 -6.649 -4.000) 10.434 11.544 ( 1.792 4.128 8.892) 9.966 11.557 ( 0.754 2.263 9.768) 10.055 11.634 ( 6.128 3.076 7.172) 9.922 11.741 ( -3.405 0.794 4.544) 5.734 11.800 ( 4.035 -1.273 -3.698) 5.620 11.871 ( 1.962 -1.067 -0.511) 2.291 11.952 ( -3.859 -7.444 0.732) 8.417 11.983 ( -5.416 -4.674 0.167) 7.156 12.174 ( 2.314 0.735 -2.723) 3.648 12.206 ( -0.459 -0.312 -3.657) 3.699 12.354 ( 1.484 -2.284 -0.200) 2.731 12.412 ( -3.585 -0.406 -4.794) 6.000 12.420 ( 2.253 -3.385 -6.074) 7.309 12.528 ( -4.510 -6.074 -7.799) 10.866 12.754 ( 1.248 4.433 1.178) 4.754 12.779 ( -0.878 2.696 -0.539) 2.886 12.843 ( 1.729 2.812 3.102) 4.530 12.874 ( 1.327 3.901 1.266) 4.311 12.891 ( 1.526 3.833 0.654) 4.177 12.999 ( -4.290 3.882 1.135) 5.896 13.074 ( 2.990 -2.249 -2.448) 4.471 13.118 ( -1.518 -2.343 -2.131) 3.512 13.224 ( 1.137 -0.451 2.003) 2.347 13.259 ( -0.977 -1.008 2.133) 2.554 13.472 ( 5.618 1.690 -0.160) 5.868 13.531 ( 6.307 5.784 -5.961) 10.429 13.562 ( -1.931 1.883 -0.478) 2.739 13.606 ( 1.869 3.255 -3.358) 5.037 13.747 ( 1.757 -0.621 0.619) 1.964 13.867 ( 2.277 -2.552 -2.811) 4.427 13.952 ( -9.320 -0.401 -1.287) 9.417 14.065 ( -9.061 -6.574 -1.070) 11.246 14.538 ( 5.596 4.590 4.585) 8.568 14.604 ( 5.802 6.697 -0.946) 8.912 14.645 ( -4.282 7.656 5.193) 10.195 14.728 ( -6.279 9.775 -0.072) 11.619 14.863 ( 4.192 0.435 4.066) 5.856 14.920 ( -1.314 -0.666 -0.456) 1.542 15.121 ( 7.642 -6.465 4.646) 11.035 15.144 ( 6.103 -3.158 1.405) 7.013 15.330 ( 4.601 1.863 18.832) 19.476 15.424 ( -4.294 0.421 11.341) 12.134 15.449 ( 5.475 1.140 8.074) 9.821 15.613 ( -6.479 -2.912 15.327) 16.893 15.875 ( 3.024 -4.079 -15.088) 15.919 15.953 ( -5.534 -10.003 -3.387) 11.923 16.055 ( -3.025 -13.205 -8.876) 16.196 16.124 ( -7.228 -4.996 -20.157) 21.989 16.517 ( 2.192 4.304 1.055) 4.944 16.561 ( -2.092 3.954 -3.149) 5.471 16.683 ( 7.245 8.016 3.229) 11.277 16.788 ( 4.727 6.375 1.741) 8.125 16.870 ( 2.285 4.705 4.343) 6.798 17.054 ( -7.602 3.580 -4.019) 9.315 17.427 ( 5.253 -0.512 3.966) 6.602 17.497 ( 0.250 -1.622 3.789) 4.130 17.713 ( 0.838 0.012 -5.267) 5.333 17.748 ( -2.593 3.938 -8.058) 9.336 17.852 ( 8.058 3.734 -2.578) 9.248 17.929 ( 4.040 4.047 -7.270) 9.249 18.038 ( 0.794 5.363 -2.997) 6.195 18.156 ( -5.447 1.134 -2.263) 6.007 18.245 ( 2.822 1.114 -5.163) 5.988 18.385 ( -7.616 -0.476 -5.029) 9.139 18.504 ( 0.370 -5.953 -8.993) 10.791 18.518 ( -0.548 -5.453 -6.562) 8.549 19.936 ( 6.714 -1.388 5.582) 8.841 20.077 ( 3.364 -1.943 -5.718) 6.913 20.153 ( -9.676 -6.125 3.038) 11.848 20.247 ( -8.642 -5.505 -3.888) 10.959 20.705 ( 4.375 1.805 -0.636) 4.775 20.765 ( 1.149 -1.510 -2.883) 3.451 20.883 ( -0.301 2.562 -0.668) 2.665 20.935 ( -2.792 -0.202 -2.615) 3.831 ======================= Grid point 137 (36/36) ======================= q-point: ( 0.40 0.40 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.863 ( -0.190 -0.190 14.497) 14.499 2.897 ( -3.345 -3.345 13.519) 14.323 3.173 ( 0.207 0.207 2.615) 2.631 3.188 ( -1.218 -1.218 3.634) 4.022 3.246 ( 0.144 0.144 -3.923) 3.928 3.257 ( -0.826 -0.826 -3.155) 3.364 3.372 ( -1.021 -1.021 -15.227) 15.295 3.395 ( -3.264 -3.264 -16.437) 17.073 3.727 ( 5.427 5.427 12.513) 14.678 3.741 ( 4.077 4.077 13.587) 14.759 3.932 ( 5.918 5.918 -7.755) 11.410 3.944 ( 4.864 4.864 -5.350) 8.714 4.099 ( 3.847 3.847 1.225) 5.577 4.134 ( 3.594 3.594 0.371) 5.096 4.233 ( 2.997 2.997 2.037) 4.703 4.292 ( 0.621 0.621 -2.867) 2.998 4.769 ( 3.585 3.585 0.028) 5.070 4.779 ( 3.747 3.747 -0.515) 5.324 4.880 ( -5.756 -5.756 0.753) 8.176 4.896 ( -5.843 -5.843 -0.563) 8.283 5.112 ( -2.335 -2.335 0.928) 3.430 5.115 ( -2.704 -2.704 0.632) 3.875 6.209 ( -1.687 -1.687 5.281) 5.795 6.212 ( -1.640 -1.640 5.117) 5.618 6.303 ( -2.514 -2.514 1.729) 3.953 6.313 ( -3.072 -3.072 0.745) 4.407 7.151 ( 11.977 11.977 11.792) 20.638 7.299 ( 8.062 8.062 -3.402) 11.897 7.372 ( 1.781 1.781 13.789) 14.017 7.515 ( 7.862 7.862 -5.763) 12.524 7.595 ( -6.780 -6.780 7.574) 12.219 7.755 ( -6.530 -6.530 -0.073) 9.236 7.782 ( -6.439 -6.439 -5.883) 10.841 7.872 ( -8.671 -8.671 -12.354) 17.407 8.208 ( 1.158 1.158 2.069) 2.639 8.229 ( -0.500 -0.500 -0.324) 0.778 8.537 ( 0.046 0.046 10.714) 10.714 8.577 ( -3.372 -3.372 8.900) 10.097 8.799 ( 1.105 1.105 -15.442) 15.520 8.825 ( -1.236 -1.236 -16.283) 16.377 8.981 ( 0.372 0.372 -0.588) 0.789 9.017 ( -3.097 -3.097 -4.598) 6.351 9.321 ( 3.227 3.227 8.616) 9.749 9.361 ( 0.642 0.642 5.278) 5.356 9.642 ( 2.562 2.562 25.728) 25.982 9.723 ( -4.101 -4.101 24.885) 25.552 9.960 ( 6.593 6.593 -1.296) 9.414 10.028 ( 4.248 4.248 6.529) 8.872 10.097 ( 2.991 2.991 -11.132) 11.909 10.188 ( -0.958 -0.958 -7.271) 7.397 10.194 ( 1.057 1.057 19.298) 19.355 10.273 ( -6.115 -6.115 -0.637) 8.672 10.308 ( 0.087 0.087 20.034) 20.035 10.343 ( -2.572 -2.572 15.640) 16.058 10.595 ( 3.014 3.014 -19.862) 20.314 10.606 ( 0.241 0.241 -16.325) 16.328 10.663 ( 3.332 3.332 -11.526) 12.452 10.746 ( -1.792 -1.792 -20.392) 20.549 10.928 ( 1.791 1.791 5.399) 5.963 10.963 ( -0.374 -0.374 4.449) 4.480 11.038 ( 0.741 0.741 -6.116) 6.205 11.070 ( -1.095 -1.095 -6.852) 7.025 11.104 ( -5.400 -5.400 4.035) 8.637 11.142 ( -7.092 -7.092 -1.718) 10.175 11.538 ( -2.086 -2.086 2.718) 4.011 11.541 ( -2.778 -2.778 1.556) 4.225 11.723 ( 3.999 3.999 18.045) 18.911 11.752 ( -0.277 -0.277 9.836) 9.843 11.758 ( -0.056 -0.056 2.659) 2.660 11.815 ( -3.574 -3.574 8.406) 9.809 11.912 ( 3.403 3.403 -0.256) 4.820 11.964 ( -1.072 -1.072 0.856) 1.741 12.193 ( 1.192 1.192 -5.173) 5.441 12.215 ( 0.028 0.028 -5.563) 5.563 12.322 ( -0.180 -0.180 -2.869) 2.880 12.364 ( -3.609 -3.609 -3.807) 6.368 12.403 ( 1.609 1.609 -12.222) 12.432 12.448 ( -2.108 -2.108 -13.775) 14.094 12.798 ( 0.753 0.753 0.733) 1.293 12.803 ( 0.251 0.251 0.206) 0.411 12.921 ( 1.870 1.870 3.910) 4.721 12.936 ( 1.310 1.310 1.438) 2.345 12.960 ( 3.628 3.628 3.162) 6.027 13.030 ( 0.006 0.006 3.901) 3.901 13.042 ( 1.058 1.058 -4.888) 5.112 13.124 ( 0.764 0.764 -5.198) 5.309 13.160 ( -4.321 -4.321 2.814) 6.727 13.199 ( -3.721 -3.721 -1.102) 5.376 13.542 ( 4.053 4.053 1.717) 5.984 13.597 ( 0.003 0.003 -3.725) 3.725 13.647 ( 2.808 2.808 3.138) 5.062 13.701 ( 6.901 6.901 -3.198) 10.270 13.712 ( -1.386 -1.386 5.045) 5.413 13.860 ( 0.822 0.822 -8.948) 9.023 13.881 ( -5.761 -5.761 1.273) 8.245 13.940 ( -4.246 -4.246 -4.564) 7.542 14.679 ( 8.316 8.316 6.627) 13.500 14.774 ( 8.401 8.401 -1.013) 11.924 14.824 ( 1.407 1.407 8.515) 8.744 14.838 ( 2.170 2.170 4.131) 5.146 14.879 ( -0.135 -0.135 0.335) 0.386 14.923 ( 2.250 2.250 2.542) 4.073 15.026 ( -3.832 -3.832 1.867) 5.732 15.042 ( -2.943 -2.943 2.086) 4.656 15.395 ( 4.138 4.138 14.890) 15.998 15.430 ( 1.183 1.183 18.584) 18.659 15.455 ( -0.703 -0.703 -0.355) 1.056 15.550 ( -4.112 -4.112 13.767) 14.945 15.677 ( -6.471 -6.471 -1.402) 9.257 15.747 ( -10.460 -10.460 -3.846) 15.284 15.958 ( 1.816 1.816 -22.711) 22.855 16.027 ( -4.411 -4.411 -22.977) 23.809 16.564 ( 1.463 1.463 2.578) 3.305 16.582 ( -0.227 -0.227 0.875) 0.932 16.854 ( 5.496 5.496 6.167) 9.922 16.910 ( 0.196 0.196 7.512) 7.517 16.990 ( 9.820 9.820 -5.501) 14.937 17.118 ( 0.003 0.003 -14.525) 14.525 17.373 ( -0.690 -0.690 20.509) 20.532 17.441 ( -4.639 -4.639 11.561) 13.293 17.770 ( 1.995 1.995 -18.442) 18.657 17.786 ( 0.515 0.515 -21.067) 21.079 17.996 ( 7.947 7.947 -0.284) 11.243 18.022 ( 6.151 6.151 -2.739) 9.120 18.140 ( 3.139 3.139 1.047) 4.561 18.224 ( -1.919 -1.919 3.103) 4.122 18.228 ( 2.169 2.169 -7.257) 7.879 18.353 ( -5.478 -5.478 -4.436) 8.928 18.368 ( -3.515 -3.515 -10.468) 11.589 18.386 ( -4.279 -4.279 -7.791) 9.866 19.925 ( 1.216 1.216 6.377) 6.605 20.007 ( -6.335 -6.335 5.885) 10.719 20.065 ( 0.992 0.992 -7.505) 7.636 20.130 ( -4.949 -4.949 -6.349) 9.449 20.729 ( 0.814 0.814 -0.473) 1.245 20.747 ( -0.751 -0.751 -2.120) 2.371 20.920 ( 1.209 1.209 -1.310) 2.155 20.935 ( -0.149 -0.149 -2.728) 2.736 =================== 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 3/37950 10.0 1088.310 1088.310 656.266 0.000 0.000 0.000 3/37950 20.0 990.462 990.462 923.800 0.000 0.000 0.000 3/37950 30.0 440.789 440.789 503.738 0.000 0.000 0.000 3/37950 40.0 247.377 247.377 305.306 0.000 0.000 0.000 3/37950 50.0 155.890 155.890 200.860 0.000 0.000 0.000 3/37950 60.0 103.729 103.729 137.228 0.000 0.000 0.000 3/37950 70.0 71.729 71.729 96.478 0.000 0.000 0.000 3/37950 80.0 51.461 51.461 69.973 0.000 0.000 0.000 3/37950 90.0 38.283 38.283 52.457 0.000 0.000 0.000 3/37950 100.0 29.467 29.467 40.617 0.000 0.000 0.000 3/37950 110.0 23.389 23.389 32.398 0.000 0.000 0.000 3/37950 120.0 19.070 19.070 26.531 0.000 0.000 0.000 3/37950 130.0 15.914 15.914 22.230 0.000 0.000 0.000 3/37950 140.0 13.546 13.546 18.996 0.000 0.000 0.000 3/37950 150.0 11.728 11.728 16.507 0.000 0.000 0.000 3/37950 160.0 10.303 10.303 14.551 0.000 0.000 0.000 3/37950 170.0 9.164 9.164 12.986 0.000 0.000 0.000 3/37950 180.0 8.238 8.238 11.712 0.000 0.000 0.000 3/37950 190.0 7.474 7.474 10.660 0.000 0.000 0.000 3/37950 200.0 6.836 6.836 9.778 0.000 0.000 0.000 3/37950 210.0 6.296 6.296 9.031 0.000 0.000 0.000 3/37950 220.0 5.834 5.834 8.391 0.000 0.000 0.000 3/37950 230.0 5.435 5.435 7.837 0.000 0.000 0.000 3/37950 240.0 5.087 5.087 7.354 0.000 0.000 0.000 3/37950 250.0 4.782 4.782 6.929 0.000 0.000 0.000 3/37950 260.0 4.512 4.512 6.552 0.000 0.000 0.000 3/37950 270.0 4.272 4.272 6.216 0.000 0.000 0.000 3/37950 280.0 4.057 4.057 5.914 0.000 0.000 0.000 3/37950 290.0 3.863 3.863 5.641 0.000 0.000 0.000 3/37950 300.0 3.687 3.687 5.394 0.000 0.000 0.000 3/37950 310.0 3.527 3.527 5.169 0.000 0.000 0.000 3/37950 320.0 3.381 3.381 4.963 0.000 0.000 0.000 3/37950 330.0 3.248 3.248 4.774 0.000 0.000 0.000 3/37950 340.0 3.125 3.125 4.599 0.000 0.000 0.000 3/37950 350.0 3.011 3.011 4.437 0.000 0.000 0.000 3/37950 360.0 2.906 2.906 4.288 0.000 0.000 0.000 3/37950 370.0 2.808 2.808 4.148 0.000 0.000 0.000 3/37950 380.0 2.717 2.717 4.018 0.000 0.000 0.000 3/37950 390.0 2.632 2.632 3.896 0.000 0.000 0.000 3/37950 400.0 2.552 2.552 3.782 0.000 0.000 0.000 3/37950 410.0 2.477 2.477 3.674 0.000 0.000 0.000 3/37950 420.0 2.407 2.407 3.573 0.000 0.000 0.000 3/37950 430.0 2.341 2.341 3.478 0.000 0.000 0.000 3/37950 440.0 2.278 2.278 3.388 0.000 0.000 0.000 3/37950 450.0 2.219 2.219 3.302 0.000 0.000 0.000 3/37950 460.0 2.163 2.163 3.221 0.000 0.000 0.000 3/37950 470.0 2.110 2.110 3.145 0.000 0.000 0.000 3/37950 480.0 2.060 2.060 3.072 0.000 0.000 0.000 3/37950 490.0 2.012 2.012 3.002 0.000 0.000 0.000 3/37950 500.0 1.966 1.966 2.935 0.000 0.000 0.000 3/37950 510.0 1.922 1.922 2.872 0.000 0.000 0.000 3/37950 520.0 1.881 1.881 2.811 0.000 0.000 0.000 3/37950 530.0 1.841 1.841 2.753 0.000 0.000 0.000 3/37950 540.0 1.803 1.803 2.698 0.000 0.000 0.000 3/37950 550.0 1.767 1.767 2.645 0.000 0.000 0.000 3/37950 560.0 1.732 1.732 2.594 0.000 0.000 0.000 3/37950 570.0 1.698 1.698 2.545 0.000 0.000 0.000 3/37950 580.0 1.666 1.666 2.497 0.000 0.000 0.000 3/37950 590.0 1.635 1.635 2.452 0.000 0.000 0.000 3/37950 600.0 1.605 1.605 2.408 0.000 0.000 0.000 3/37950 610.0 1.576 1.576 2.366 0.000 0.000 0.000 3/37950 620.0 1.549 1.549 2.325 0.000 0.000 0.000 3/37950 630.0 1.522 1.522 2.286 0.000 0.000 0.000 3/37950 640.0 1.496 1.496 2.248 0.000 0.000 0.000 3/37950 650.0 1.472 1.472 2.212 0.000 0.000 0.000 3/37950 660.0 1.448 1.448 2.176 0.000 0.000 0.000 3/37950 670.0 1.424 1.424 2.142 0.000 0.000 0.000 3/37950 680.0 1.402 1.402 2.109 0.000 0.000 0.000 3/37950 690.0 1.380 1.380 2.077 0.000 0.000 0.000 3/37950 700.0 1.359 1.359 2.046 0.000 0.000 0.000 3/37950 710.0 1.339 1.339 2.015 0.000 0.000 0.000 3/37950 720.0 1.319 1.319 1.986 0.000 0.000 0.000 3/37950 730.0 1.300 1.300 1.958 0.000 0.000 0.000 3/37950 740.0 1.281 1.281 1.930 0.000 0.000 0.000 3/37950 750.0 1.263 1.263 1.903 0.000 0.000 0.000 3/37950 760.0 1.246 1.246 1.877 0.000 0.000 0.000 3/37950 770.0 1.229 1.229 1.852 0.000 0.000 0.000 3/37950 780.0 1.212 1.212 1.827 0.000 0.000 0.000 3/37950 790.0 1.196 1.196 1.803 0.000 0.000 0.000 3/37950 800.0 1.180 1.180 1.780 0.000 0.000 0.000 3/37950 810.0 1.165 1.165 1.757 0.000 0.000 0.000 3/37950 820.0 1.150 1.150 1.735 0.000 0.000 0.000 3/37950 830.0 1.135 1.135 1.713 0.000 0.000 0.000 3/37950 840.0 1.121 1.121 1.692 0.000 0.000 0.000 3/37950 850.0 1.108 1.108 1.672 0.000 0.000 0.000 3/37950 860.0 1.094 1.094 1.652 0.000 0.000 0.000 3/37950 870.0 1.081 1.081 1.632 0.000 0.000 0.000 3/37950 880.0 1.068 1.068 1.613 0.000 0.000 0.000 3/37950 890.0 1.056 1.056 1.595 0.000 0.000 0.000 3/37950 900.0 1.044 1.044 1.576 0.000 0.000 0.000 3/37950 910.0 1.032 1.032 1.559 0.000 0.000 0.000 3/37950 920.0 1.020 1.020 1.541 0.000 0.000 0.000 3/37950 930.0 1.009 1.009 1.524 0.000 0.000 0.000 3/37950 940.0 0.998 0.998 1.508 0.000 0.000 0.000 3/37950 950.0 0.987 0.987 1.491 0.000 0.000 0.000 3/37950 960.0 0.976 0.976 1.475 0.000 0.000 0.000 3/37950 970.0 0.966 0.966 1.460 0.000 0.000 0.000 3/37950 980.0 0.955 0.955 1.445 0.000 0.000 0.000 3/37950 990.0 0.946 0.946 1.430 0.000 0.000 0.000 3/37950 1000.0 0.936 0.936 1.415 0.000 0.000 0.000 3/37950 Thermal conductivity related properties were written into "kappa-m5511.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:49:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|