----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:37:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-6c2 (188) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.600710717162784 0.000000000000000 0.000000000000000 b -3.300355358581392 5.716383164095171 0.000000000000000 c 0.000000000000000 0.000000000000000 9.679376460000000 Atomic positions (fractional): *1 Be 0.06000881898977 0.27789727349662 0.25000000000000 9.012 2 Be 0.72210272650338 0.93999118101023 0.75000000000000 9.012 3 Be 0.06000881898977 0.78211154549315 0.75000000000000 9.012 4 Be 0.21788845450685 0.27789727349662 0.75000000000000 9.012 5 Be 0.72210272650338 0.78211154549315 0.25000000000000 9.012 6 Be 0.21788845450685 0.93999118101023 0.25000000000000 9.012 *7 F 0.33855253881044 0.41526891102233 0.61800450263226 18.998 8 F 0.07671637221189 0.66144746118956 0.61800450263226 18.998 9 F 0.58473108897767 0.92328362778811 0.61800450263226 18.998 10 F 0.07671637221189 0.41526891102233 0.38199549736774 18.998 *11 F 0.80808753391557 0.05111851225048 0.25000000000000 18.998 12 F 0.24303097833490 0.19191246608442 0.25000000000000 18.998 13 F 0.94888148774952 0.75696902166510 0.25000000000000 18.998 14 F 0.24303097833490 0.05111851225048 0.75000000000000 18.998 15 F 0.80808753391557 0.75696902166510 0.75000000000000 18.998 16 F 0.94888148774952 0.19191246608442 0.75000000000000 18.998 17 F 0.07671637221189 0.41526891102233 0.11800450263226 18.998 18 F 0.33855253881044 0.92328362778811 0.38199549736774 18.998 19 F 0.58473108897767 0.66144746118956 0.38199549736774 18.998 20 F 0.58473108897767 0.66144746118956 0.11800450263226 18.998 21 F 0.33855253881044 0.92328362778811 0.11800450263226 18.998 22 F 0.33855253881044 0.41526891102233 0.88199549736774 18.998 23 F 0.07671637221189 0.66144746118956 0.88199549736774 18.998 24 F 0.58473108897767 0.92328362778811 0.88199549736774 18.998 *25 K 0.66666666666667 0.33333333333333 0.00000000000000 39.098 26 K 0.66666666666667 0.33333333333333 0.50000000000000 39.098 *27 Zn 0.33333333333333 0.66666666666667 0.00000000000000 65.380 28 Zn 0.33333333333333 0.66666666666667 0.50000000000000 65.380 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.600710717162784 0.000000000000000 0.000000000000000 b -3.300355358581392 5.716383164095171 0.000000000000000 c 0.000000000000000 0.000000000000000 9.679376460000000 Atomic positions (fractional): *1 Be 0.06000881898977 0.27789727349662 0.25000000000000 9.012 > 1 2 Be 0.72210272650338 0.93999118101023 0.75000000000000 9.012 > 2 3 Be 0.06000881898977 0.78211154549315 0.75000000000000 9.012 > 3 4 Be 0.21788845450685 0.27789727349662 0.75000000000000 9.012 > 4 5 Be 0.72210272650338 0.78211154549315 0.25000000000000 9.012 > 5 6 Be 0.21788845450685 0.93999118101023 0.25000000000000 9.012 > 6 *7 F 0.33855253881044 0.41526891102233 0.61800450263226 18.998 > 7 8 F 0.07671637221189 0.66144746118956 0.61800450263226 18.998 > 8 9 F 0.58473108897767 0.92328362778811 0.61800450263226 18.998 > 9 10 F 0.07671637221189 0.41526891102233 0.38199549736774 18.998 > 10 *11 F 0.80808753391557 0.05111851225048 0.25000000000000 18.998 > 11 12 F 0.24303097833490 0.19191246608442 0.25000000000000 18.998 > 12 13 F 0.94888148774952 0.75696902166510 0.25000000000000 18.998 > 13 14 F 0.24303097833490 0.05111851225048 0.75000000000000 18.998 > 14 15 F 0.80808753391557 0.75696902166510 0.75000000000000 18.998 > 15 16 F 0.94888148774952 0.19191246608442 0.75000000000000 18.998 > 16 17 F 0.07671637221189 0.41526891102233 0.11800450263226 18.998 > 17 18 F 0.33855253881044 0.92328362778811 0.38199549736774 18.998 > 18 19 F 0.58473108897767 0.66144746118956 0.38199549736774 18.998 > 19 20 F 0.58473108897767 0.66144746118956 0.11800450263226 18.998 > 20 21 F 0.33855253881044 0.92328362778811 0.11800450263226 18.998 > 21 22 F 0.33855253881044 0.41526891102233 0.88199549736774 18.998 > 22 23 F 0.07671637221189 0.66144746118956 0.88199549736774 18.998 > 23 24 F 0.58473108897767 0.92328362778811 0.88199549736774 18.998 > 24 *25 K 0.66666666666667 0.33333333333333 0.00000000000000 39.098 > 25 26 K 0.66666666666667 0.33333333333333 0.50000000000000 39.098 > 26 *27 Zn 0.33333333333333 0.66666666666667 0.00000000000000 65.380 > 27 28 Zn 0.33333333333333 0.66666666666667 0.50000000000000 65.380 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.201421434325567 0.000000000000000 0.000000000000000 b -6.600710717162784 11.432766328190342 0.000000000000000 c 0.000000000000000 0.000000000000000 9.679376460000000 Atomic positions (fractional): *1 Be 0.03000440949489 0.13894863674831 0.25000000000000 9.012 > 1 2 Be 0.53000440949489 0.13894863674831 0.25000000000000 9.012 > 1 3 Be 0.03000440949489 0.63894863674831 0.25000000000000 9.012 > 1 4 Be 0.53000440949489 0.63894863674831 0.25000000000000 9.012 > 1 5 Be 0.36105136325169 0.46999559050512 0.75000000000000 9.012 > 2 6 Be 0.86105136325169 0.46999559050512 0.75000000000000 9.012 > 2 7 Be 0.36105136325169 0.96999559050511 0.75000000000000 9.012 > 2 8 Be 0.86105136325169 0.96999559050511 0.75000000000000 9.012 > 2 9 Be 0.03000440949489 0.39105577274658 0.75000000000000 9.012 > 3 10 Be 0.53000440949489 0.39105577274658 0.75000000000000 9.012 > 3 11 Be 0.03000440949489 0.89105577274658 0.75000000000000 9.012 > 3 12 Be 0.53000440949489 0.89105577274658 0.75000000000000 9.012 > 3 13 Be 0.10894422725342 0.13894863674831 0.75000000000000 9.012 > 4 14 Be 0.60894422725342 0.13894863674831 0.75000000000000 9.012 > 4 15 Be 0.10894422725342 0.63894863674831 0.75000000000000 9.012 > 4 16 Be 0.60894422725342 0.63894863674831 0.75000000000000 9.012 > 4 17 Be 0.36105136325169 0.39105577274658 0.25000000000000 9.012 > 5 18 Be 0.86105136325169 0.39105577274658 0.25000000000000 9.012 > 5 19 Be 0.36105136325169 0.89105577274658 0.25000000000000 9.012 > 5 20 Be 0.86105136325169 0.89105577274658 0.25000000000000 9.012 > 5 21 Be 0.10894422725342 0.46999559050512 0.25000000000000 9.012 > 6 22 Be 0.60894422725342 0.46999559050512 0.25000000000000 9.012 > 6 23 Be 0.10894422725342 0.96999559050511 0.25000000000000 9.012 > 6 24 Be 0.60894422725342 0.96999559050511 0.25000000000000 9.012 > 6 *25 F 0.16927626940522 0.20763445551117 0.61800450263226 18.998 > 7 26 F 0.66927626940522 0.20763445551117 0.61800450263226 18.998 > 7 27 F 0.16927626940522 0.70763445551117 0.61800450263226 18.998 > 7 28 F 0.66927626940522 0.70763445551117 0.61800450263226 18.998 > 7 29 F 0.03835818610595 0.33072373059478 0.61800450263226 18.998 > 8 30 F 0.53835818610595 0.33072373059478 0.61800450263226 18.998 > 8 31 F 0.03835818610595 0.83072373059478 0.61800450263226 18.998 > 8 32 F 0.53835818610595 0.83072373059478 0.61800450263226 18.998 > 8 33 F 0.29236554448883 0.46164181389405 0.61800450263226 18.998 > 9 34 F 0.79236554448883 0.46164181389405 0.61800450263226 18.998 > 9 35 F 0.29236554448883 0.96164181389405 0.61800450263226 18.998 > 9 36 F 0.79236554448883 0.96164181389405 0.61800450263226 18.998 > 9 37 F 0.03835818610595 0.20763445551117 0.38199549736774 18.998 > 10 38 F 0.53835818610595 0.20763445551117 0.38199549736774 18.998 > 10 39 F 0.03835818610595 0.70763445551117 0.38199549736774 18.998 > 10 40 F 0.53835818610595 0.70763445551117 0.38199549736774 18.998 > 10 *41 F 0.40404376695779 0.02555925612524 0.25000000000000 18.998 > 11 42 F 0.90404376695779 0.02555925612524 0.25000000000000 18.998 > 11 43 F 0.40404376695779 0.52555925612524 0.25000000000000 18.998 > 11 44 F 0.90404376695779 0.52555925612524 0.25000000000000 18.998 > 11 45 F 0.12151548916745 0.09595623304221 0.25000000000000 18.998 > 12 46 F 0.62151548916745 0.09595623304221 0.25000000000000 18.998 > 12 47 F 0.12151548916745 0.59595623304221 0.25000000000000 18.998 > 12 48 F 0.62151548916745 0.59595623304221 0.25000000000000 18.998 > 12 49 F 0.47444074387476 0.37848451083255 0.25000000000000 18.998 > 13 50 F 0.97444074387476 0.37848451083255 0.25000000000000 18.998 > 13 51 F 0.47444074387476 0.87848451083255 0.25000000000000 18.998 > 13 52 F 0.97444074387476 0.87848451083255 0.25000000000000 18.998 > 13 53 F 0.12151548916745 0.02555925612524 0.75000000000000 18.998 > 14 54 F 0.62151548916745 0.02555925612524 0.75000000000000 18.998 > 14 55 F 0.12151548916745 0.52555925612524 0.75000000000000 18.998 > 14 56 F 0.62151548916745 0.52555925612524 0.75000000000000 18.998 > 14 57 F 0.40404376695779 0.37848451083255 0.75000000000000 18.998 > 15 58 F 0.90404376695779 0.37848451083255 0.75000000000000 18.998 > 15 59 F 0.40404376695779 0.87848451083255 0.75000000000000 18.998 > 15 60 F 0.90404376695779 0.87848451083255 0.75000000000000 18.998 > 15 61 F 0.47444074387476 0.09595623304221 0.75000000000000 18.998 > 16 62 F 0.97444074387476 0.09595623304221 0.75000000000000 18.998 > 16 63 F 0.47444074387476 0.59595623304221 0.75000000000000 18.998 > 16 64 F 0.97444074387476 0.59595623304221 0.75000000000000 18.998 > 16 65 F 0.03835818610595 0.20763445551117 0.11800450263226 18.998 > 17 66 F 0.53835818610595 0.20763445551117 0.11800450263226 18.998 > 17 67 F 0.03835818610595 0.70763445551117 0.11800450263226 18.998 > 17 68 F 0.53835818610595 0.70763445551117 0.11800450263226 18.998 > 17 69 F 0.16927626940522 0.46164181389405 0.38199549736774 18.998 > 18 70 F 0.66927626940522 0.46164181389405 0.38199549736774 18.998 > 18 71 F 0.16927626940522 0.96164181389405 0.38199549736774 18.998 > 18 72 F 0.66927626940522 0.96164181389405 0.38199549736774 18.998 > 18 73 F 0.29236554448883 0.33072373059478 0.38199549736774 18.998 > 19 74 F 0.79236554448883 0.33072373059478 0.38199549736774 18.998 > 19 75 F 0.29236554448883 0.83072373059478 0.38199549736774 18.998 > 19 76 F 0.79236554448883 0.83072373059478 0.38199549736774 18.998 > 19 77 F 0.29236554448883 0.33072373059478 0.11800450263226 18.998 > 20 78 F 0.79236554448883 0.33072373059478 0.11800450263226 18.998 > 20 79 F 0.29236554448883 0.83072373059478 0.11800450263226 18.998 > 20 80 F 0.79236554448883 0.83072373059478 0.11800450263226 18.998 > 20 81 F 0.16927626940522 0.46164181389405 0.11800450263226 18.998 > 21 82 F 0.66927626940522 0.46164181389405 0.11800450263226 18.998 > 21 83 F 0.16927626940522 0.96164181389405 0.11800450263226 18.998 > 21 84 F 0.66927626940522 0.96164181389405 0.11800450263226 18.998 > 21 85 F 0.16927626940522 0.20763445551117 0.88199549736774 18.998 > 22 86 F 0.66927626940522 0.20763445551117 0.88199549736774 18.998 > 22 87 F 0.16927626940522 0.70763445551117 0.88199549736774 18.998 > 22 88 F 0.66927626940522 0.70763445551117 0.88199549736774 18.998 > 22 89 F 0.03835818610595 0.33072373059478 0.88199549736774 18.998 > 23 90 F 0.53835818610595 0.33072373059478 0.88199549736774 18.998 > 23 91 F 0.03835818610595 0.83072373059478 0.88199549736774 18.998 > 23 92 F 0.53835818610595 0.83072373059478 0.88199549736774 18.998 > 23 93 F 0.29236554448883 0.46164181389405 0.88199549736774 18.998 > 24 94 F 0.79236554448883 0.46164181389405 0.88199549736774 18.998 > 24 95 F 0.29236554448883 0.96164181389405 0.88199549736774 18.998 > 24 96 F 0.79236554448883 0.96164181389405 0.88199549736774 18.998 > 24 *97 K 0.33333333333333 0.16666666666667 0.00000000000000 39.098 > 25 98 K 0.83333333333333 0.16666666666667 0.00000000000000 39.098 > 25 99 K 0.33333333333333 0.66666666666667 0.00000000000000 39.098 > 25 100 K 0.83333333333333 0.66666666666667 0.00000000000000 39.098 > 25 101 K 0.33333333333333 0.16666666666667 0.50000000000000 39.098 > 26 102 K 0.83333333333333 0.16666666666667 0.50000000000000 39.098 > 26 103 K 0.33333333333333 0.66666666666667 0.50000000000000 39.098 > 26 104 K 0.83333333333333 0.66666666666667 0.50000000000000 39.098 > 26 *105 Zn 0.16666666666667 0.33333333333333 0.00000000000000 65.380 > 27 106 Zn 0.66666666666667 0.33333333333333 0.00000000000000 65.380 > 27 107 Zn 0.16666666666667 0.83333333333333 0.00000000000000 65.380 > 27 108 Zn 0.66666666666667 0.83333333333333 0.00000000000000 65.380 > 27 109 Zn 0.16666666666667 0.33333333333333 0.50000000000000 65.380 > 28 110 Zn 0.66666666666667 0.33333333333333 0.50000000000000 65.380 > 28 111 Zn 0.16666666666667 0.83333333333333 0.50000000000000 65.380 > 28 112 Zn 0.66666666666667 0.83333333333333 0.50000000000000 65.380 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.9210131 -0.0000000 0.0000000 0.0000000 1.9210131 0.0000000 0.0000000 0.0000000 1.9058462 -------------------------- Born effective charges -------------------------- 1 Be 1.6626726 0.0006779 0.0000000 -0.1321312 1.9623425 0.0000000 0.0000000 -0.0000000 1.8246382 2 Be 1.9443460 0.0304930 0.0000000 0.1633021 1.6806691 0.0000000 0.0000000 -0.0000000 1.8246382 3 Be 1.8305041 -0.2290287 0.0000000 -0.0962197 1.7945111 0.0000000 0.0000000 -0.0000000 1.8246382 4 Be 1.6626726 -0.0006779 0.0000000 0.1321312 1.9623425 0.0000000 0.0000000 -0.0000000 1.8246382 5 Be 1.8305041 0.2290287 0.0000000 0.0962197 1.7945111 0.0000000 0.0000000 -0.0000000 1.8246382 6 Be 1.9443460 -0.0304930 0.0000000 -0.1633021 1.6806691 0.0000000 0.0000000 -0.0000000 1.8246382 7 F -0.7946207 0.0897560 0.0191378 0.0628000 -1.0187748 0.3913369 0.0324519 0.3726084 -1.1626049 8 F -1.0287949 0.0724006 0.3293388 0.0454446 -0.7846006 -0.2122423 0.3064624 -0.2144083 -1.1626049 9 F -0.8966776 -0.1217226 -0.3484766 -0.1486785 -0.9167179 -0.1790947 -0.3389142 -0.1582000 -1.1626049 10 F -0.7946207 -0.0897560 0.0191378 -0.0628000 -1.0187748 -0.3913369 0.0324519 -0.3726084 -1.1626049 11 F -0.7951358 -0.1980114 0.0000000 -0.1446222 -1.4447137 0.0000000 0.0000000 -0.0000000 -0.6166641 12 F -1.1339545 0.3402393 0.0000000 0.3936285 -1.1058950 0.0000000 0.0000000 -0.0000000 -0.6166641 13 F -1.4306839 -0.2223117 0.0000000 -0.1689225 -0.8091655 0.0000000 0.0000000 -0.0000000 -0.6166641 14 F -0.7951358 0.1980114 0.0000000 0.1446222 -1.4447137 0.0000000 0.0000000 -0.0000000 -0.6166641 15 F -1.4306839 0.2223117 0.0000000 0.1689225 -0.8091655 0.0000000 0.0000000 -0.0000000 -0.6166641 16 F -1.1339545 -0.3402393 0.0000000 -0.3936285 -1.1058950 0.0000000 0.0000000 -0.0000000 -0.6166641 17 F -0.7946207 -0.0897560 -0.0191378 -0.0628000 -1.0187748 0.3913369 -0.0324519 0.3726084 -1.1626049 18 F -0.8966776 0.1217226 -0.3484766 0.1486785 -0.9167179 0.1790947 -0.3389142 0.1582000 -1.1626049 19 F -1.0287949 -0.0724006 0.3293388 -0.0454446 -0.7846006 0.2122423 0.3064624 0.2144083 -1.1626049 20 F -1.0287949 -0.0724006 -0.3293388 -0.0454446 -0.7846006 -0.2122423 -0.3064624 -0.2144083 -1.1626049 21 F -0.8966776 0.1217226 0.3484766 0.1486785 -0.9167179 -0.1790947 0.3389142 -0.1582000 -1.1626049 22 F -0.7946207 0.0897560 -0.0191378 0.0628000 -1.0187748 -0.3913369 -0.0324519 -0.3726084 -1.1626049 23 F -1.0287949 0.0724006 -0.3293388 0.0454446 -0.7846006 0.2122423 -0.3064624 0.2144083 -1.1626049 24 F -0.8966776 -0.1217226 0.3484766 -0.1486785 -0.9167179 0.1790947 0.3389142 0.1582000 -1.1626049 25 K 1.2532602 -0.0000000 0.0000000 -0.0000000 1.2532602 0.0000000 0.0000000 -0.0000000 1.0692044 26 K 1.2532602 -0.0000000 0.0000000 -0.0000000 1.2532602 0.0000000 0.0000000 -0.0000000 1.0692044 27 Zn 2.1091779 -0.0000000 0.0000000 0.0000000 2.1091779 0.0000000 0.0000000 -0.0000000 2.2825027 28 Zn 2.1091779 -0.0000000 0.0000000 0.0000000 2.1091779 0.0000000 0.0000000 -0.0000000 2.2825027 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1274 Number of blocks in projector: 584 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 666 Use submatrix version of eigh solver. (1) Block: 500 / 666 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 666 / 666 (1) 156 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 184 Use standard eigh solver. Tree of FC basis block matrices: - (1274, 1251), data: False |-- (184, 179), data: True |-- (424, 420), data: True |-- (666, 652), data: False |-- (666, 10), data: (666, 24) @ (24, 10) |-- (166, 156), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 237), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 320 - Time: 1.510 Solver_block: 200 / 320 - Time: 1.537 Solver_block: 300 / 320 - Time: 1.539 Solver_block: 320 / 320 - Time: 0.367 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.984 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1274 Number of blocks in projector: 584 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 666 Use submatrix version of eigh solver. (1) Block: 500 / 666 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 666 / 666 (1) 156 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 184 Use standard eigh solver. Tree of FC basis block matrices: - (1274, 1251), data: False |-- (184, 179), data: True |-- (424, 420), data: True |-- (666, 652), data: False |-- (666, 10), data: (666, 24) @ (24, 10) |-- (166, 156), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 237), data: True |-- (250, 236), 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 2026-01-08 04:37:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:37:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-6c2 (188) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.600710717162784 0.000000000000000 0.000000000000000 b -3.300355358581392 5.716383164095171 0.000000000000000 c 0.000000000000000 0.000000000000000 9.679376460000000 Atomic positions (fractional): 1 Be 0.06000881898977 0.27789727349662 0.25000000000000 9.012 2 Be 0.72210272650338 0.93999118101023 0.75000000000000 9.012 3 Be 0.06000881898977 0.78211154549315 0.75000000000000 9.012 4 Be 0.21788845450685 0.27789727349662 0.75000000000000 9.012 5 Be 0.72210272650338 0.78211154549315 0.25000000000000 9.012 6 Be 0.21788845450685 0.93999118101023 0.25000000000000 9.012 7 F 0.33855253881044 0.41526891102233 0.61800450263226 18.998 8 F 0.07671637221189 0.66144746118956 0.61800450263226 18.998 9 F 0.58473108897767 0.92328362778811 0.61800450263226 18.998 10 F 0.07671637221189 0.41526891102233 0.38199549736774 18.998 11 F 0.80808753391557 0.05111851225048 0.25000000000000 18.998 12 F 0.24303097833490 0.19191246608442 0.25000000000000 18.998 13 F 0.94888148774952 0.75696902166510 0.25000000000000 18.998 14 F 0.24303097833490 0.05111851225048 0.75000000000000 18.998 15 F 0.80808753391557 0.75696902166510 0.75000000000000 18.998 16 F 0.94888148774952 0.19191246608442 0.75000000000000 18.998 17 F 0.07671637221189 0.41526891102233 0.11800450263226 18.998 18 F 0.33855253881044 0.92328362778811 0.38199549736774 18.998 19 F 0.58473108897767 0.66144746118956 0.38199549736774 18.998 20 F 0.58473108897767 0.66144746118956 0.11800450263226 18.998 21 F 0.33855253881044 0.92328362778811 0.11800450263226 18.998 22 F 0.33855253881044 0.41526891102233 0.88199549736774 18.998 23 F 0.07671637221189 0.66144746118956 0.88199549736774 18.998 24 F 0.58473108897767 0.92328362778811 0.88199549736774 18.998 25 K 0.66666666666667 0.33333333333333 0.00000000000000 39.098 26 K 0.66666666666667 0.33333333333333 0.50000000000000 39.098 27 Zn 0.33333333333333 0.66666666666667 0.00000000000000 65.380 28 Zn 0.33333333333333 0.66666666666667 0.50000000000000 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.201421434325567 0.000000000000000 0.000000000000000 b -6.600710717162784 11.432766328190342 0.000000000000000 c 0.000000000000000 0.000000000000000 9.679376460000000 Atomic positions (fractional): 1 Be 0.03000440949489 0.13894863674831 0.25000000000000 9.012 > 1 2 Be 0.53000440949489 0.13894863674831 0.25000000000000 9.012 > 1 3 Be 0.03000440949489 0.63894863674831 0.25000000000000 9.012 > 1 4 Be 0.53000440949489 0.63894863674831 0.25000000000000 9.012 > 1 5 Be 0.36105136325169 0.46999559050512 0.75000000000000 9.012 > 5 6 Be 0.86105136325169 0.46999559050512 0.75000000000000 9.012 > 5 7 Be 0.36105136325169 0.96999559050511 0.75000000000000 9.012 > 5 8 Be 0.86105136325169 0.96999559050511 0.75000000000000 9.012 > 5 9 Be 0.03000440949489 0.39105577274658 0.75000000000000 9.012 > 9 10 Be 0.53000440949489 0.39105577274658 0.75000000000000 9.012 > 9 11 Be 0.03000440949489 0.89105577274658 0.75000000000000 9.012 > 9 12 Be 0.53000440949489 0.89105577274658 0.75000000000000 9.012 > 9 13 Be 0.10894422725342 0.13894863674831 0.75000000000000 9.012 > 13 14 Be 0.60894422725342 0.13894863674831 0.75000000000000 9.012 > 13 15 Be 0.10894422725342 0.63894863674831 0.75000000000000 9.012 > 13 16 Be 0.60894422725342 0.63894863674831 0.75000000000000 9.012 > 13 17 Be 0.36105136325169 0.39105577274658 0.25000000000000 9.012 > 17 18 Be 0.86105136325169 0.39105577274658 0.25000000000000 9.012 > 17 19 Be 0.36105136325169 0.89105577274658 0.25000000000000 9.012 > 17 20 Be 0.86105136325169 0.89105577274658 0.25000000000000 9.012 > 17 21 Be 0.10894422725342 0.46999559050512 0.25000000000000 9.012 > 21 22 Be 0.60894422725342 0.46999559050512 0.25000000000000 9.012 > 21 23 Be 0.10894422725342 0.96999559050511 0.25000000000000 9.012 > 21 24 Be 0.60894422725342 0.96999559050511 0.25000000000000 9.012 > 21 25 F 0.16927626940522 0.20763445551117 0.61800450263226 18.998 > 25 26 F 0.66927626940522 0.20763445551117 0.61800450263226 18.998 > 25 27 F 0.16927626940522 0.70763445551117 0.61800450263226 18.998 > 25 28 F 0.66927626940522 0.70763445551117 0.61800450263226 18.998 > 25 29 F 0.03835818610595 0.33072373059478 0.61800450263226 18.998 > 29 30 F 0.53835818610595 0.33072373059478 0.61800450263226 18.998 > 29 31 F 0.03835818610595 0.83072373059478 0.61800450263226 18.998 > 29 32 F 0.53835818610595 0.83072373059478 0.61800450263226 18.998 > 29 33 F 0.29236554448883 0.46164181389405 0.61800450263226 18.998 > 33 34 F 0.79236554448883 0.46164181389405 0.61800450263226 18.998 > 33 35 F 0.29236554448883 0.96164181389405 0.61800450263226 18.998 > 33 36 F 0.79236554448883 0.96164181389405 0.61800450263226 18.998 > 33 37 F 0.03835818610595 0.20763445551117 0.38199549736774 18.998 > 37 38 F 0.53835818610595 0.20763445551117 0.38199549736774 18.998 > 37 39 F 0.03835818610595 0.70763445551117 0.38199549736774 18.998 > 37 40 F 0.53835818610595 0.70763445551117 0.38199549736774 18.998 > 37 41 F 0.40404376695779 0.02555925612524 0.25000000000000 18.998 > 41 42 F 0.90404376695779 0.02555925612524 0.25000000000000 18.998 > 41 43 F 0.40404376695779 0.52555925612524 0.25000000000000 18.998 > 41 44 F 0.90404376695779 0.52555925612524 0.25000000000000 18.998 > 41 45 F 0.12151548916745 0.09595623304221 0.25000000000000 18.998 > 45 46 F 0.62151548916745 0.09595623304221 0.25000000000000 18.998 > 45 47 F 0.12151548916745 0.59595623304221 0.25000000000000 18.998 > 45 48 F 0.62151548916745 0.59595623304221 0.25000000000000 18.998 > 45 49 F 0.47444074387476 0.37848451083255 0.25000000000000 18.998 > 49 50 F 0.97444074387476 0.37848451083255 0.25000000000000 18.998 > 49 51 F 0.47444074387476 0.87848451083255 0.25000000000000 18.998 > 49 52 F 0.97444074387476 0.87848451083255 0.25000000000000 18.998 > 49 53 F 0.12151548916745 0.02555925612524 0.75000000000000 18.998 > 53 54 F 0.62151548916745 0.02555925612524 0.75000000000000 18.998 > 53 55 F 0.12151548916745 0.52555925612524 0.75000000000000 18.998 > 53 56 F 0.62151548916745 0.52555925612524 0.75000000000000 18.998 > 53 57 F 0.40404376695779 0.37848451083255 0.75000000000000 18.998 > 57 58 F 0.90404376695779 0.37848451083255 0.75000000000000 18.998 > 57 59 F 0.40404376695779 0.87848451083255 0.75000000000000 18.998 > 57 60 F 0.90404376695779 0.87848451083255 0.75000000000000 18.998 > 57 61 F 0.47444074387476 0.09595623304221 0.75000000000000 18.998 > 61 62 F 0.97444074387476 0.09595623304221 0.75000000000000 18.998 > 61 63 F 0.47444074387476 0.59595623304221 0.75000000000000 18.998 > 61 64 F 0.97444074387476 0.59595623304221 0.75000000000000 18.998 > 61 65 F 0.03835818610595 0.20763445551117 0.11800450263226 18.998 > 65 66 F 0.53835818610595 0.20763445551117 0.11800450263226 18.998 > 65 67 F 0.03835818610595 0.70763445551117 0.11800450263226 18.998 > 65 68 F 0.53835818610595 0.70763445551117 0.11800450263226 18.998 > 65 69 F 0.16927626940522 0.46164181389405 0.38199549736774 18.998 > 69 70 F 0.66927626940522 0.46164181389405 0.38199549736774 18.998 > 69 71 F 0.16927626940522 0.96164181389405 0.38199549736774 18.998 > 69 72 F 0.66927626940522 0.96164181389405 0.38199549736774 18.998 > 69 73 F 0.29236554448883 0.33072373059478 0.38199549736774 18.998 > 73 74 F 0.79236554448883 0.33072373059478 0.38199549736774 18.998 > 73 75 F 0.29236554448883 0.83072373059478 0.38199549736774 18.998 > 73 76 F 0.79236554448883 0.83072373059478 0.38199549736774 18.998 > 73 77 F 0.29236554448883 0.33072373059478 0.11800450263226 18.998 > 77 78 F 0.79236554448883 0.33072373059478 0.11800450263226 18.998 > 77 79 F 0.29236554448883 0.83072373059478 0.11800450263226 18.998 > 77 80 F 0.79236554448883 0.83072373059478 0.11800450263226 18.998 > 77 81 F 0.16927626940522 0.46164181389405 0.11800450263226 18.998 > 81 82 F 0.66927626940522 0.46164181389405 0.11800450263226 18.998 > 81 83 F 0.16927626940522 0.96164181389405 0.11800450263226 18.998 > 81 84 F 0.66927626940522 0.96164181389405 0.11800450263226 18.998 > 81 85 F 0.16927626940522 0.20763445551117 0.88199549736774 18.998 > 85 86 F 0.66927626940522 0.20763445551117 0.88199549736774 18.998 > 85 87 F 0.16927626940522 0.70763445551117 0.88199549736774 18.998 > 85 88 F 0.66927626940522 0.70763445551117 0.88199549736774 18.998 > 85 89 F 0.03835818610595 0.33072373059478 0.88199549736774 18.998 > 89 90 F 0.53835818610595 0.33072373059478 0.88199549736774 18.998 > 89 91 F 0.03835818610595 0.83072373059478 0.88199549736774 18.998 > 89 92 F 0.53835818610595 0.83072373059478 0.88199549736774 18.998 > 89 93 F 0.29236554448883 0.46164181389405 0.88199549736774 18.998 > 93 94 F 0.79236554448883 0.46164181389405 0.88199549736774 18.998 > 93 95 F 0.29236554448883 0.96164181389405 0.88199549736774 18.998 > 93 96 F 0.79236554448883 0.96164181389405 0.88199549736774 18.998 > 93 97 K 0.33333333333333 0.16666666666667 0.00000000000000 39.098 > 97 98 K 0.83333333333333 0.16666666666667 0.00000000000000 39.098 > 97 99 K 0.33333333333333 0.66666666666667 0.00000000000000 39.098 > 97 100 K 0.83333333333333 0.66666666666667 0.00000000000000 39.098 > 97 101 K 0.33333333333333 0.16666666666667 0.50000000000000 39.098 > 101 102 K 0.83333333333333 0.16666666666667 0.50000000000000 39.098 > 101 103 K 0.33333333333333 0.66666666666667 0.50000000000000 39.098 > 101 104 K 0.83333333333333 0.66666666666667 0.50000000000000 39.098 > 101 105 Zn 0.16666666666667 0.33333333333333 0.00000000000000 65.380 > 105 106 Zn 0.66666666666667 0.33333333333333 0.00000000000000 65.380 > 105 107 Zn 0.16666666666667 0.83333333333333 0.00000000000000 65.380 > 105 108 Zn 0.66666666666667 0.83333333333333 0.00000000000000 65.380 > 105 109 Zn 0.16666666666667 0.33333333333333 0.50000000000000 65.380 > 109 110 Zn 0.66666666666667 0.33333333333333 0.50000000000000 65.380 > 109 111 Zn 0.16666666666667 0.83333333333333 0.50000000000000 65.380 > 109 112 Zn 0.66666666666667 0.83333333333333 0.50000000000000 65.380 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.9210131 -0.0000000 0.0000000 0.0000000 1.9210131 0.0000000 0.0000000 0.0000000 1.9058462 -------------------------- Born effective charges -------------------------- 1 Be 1.6626726 0.0006779 0.0000000 -0.1321312 1.9623425 0.0000000 0.0000000 -0.0000000 1.8246382 2 Be 1.9443460 0.0304930 0.0000000 0.1633021 1.6806691 0.0000000 0.0000000 -0.0000000 1.8246382 3 Be 1.8305041 -0.2290287 0.0000000 -0.0962197 1.7945111 0.0000000 0.0000000 -0.0000000 1.8246382 4 Be 1.6626726 -0.0006779 0.0000000 0.1321312 1.9623425 0.0000000 0.0000000 -0.0000000 1.8246382 5 Be 1.8305041 0.2290287 0.0000000 0.0962197 1.7945111 0.0000000 0.0000000 -0.0000000 1.8246382 6 Be 1.9443460 -0.0304930 0.0000000 -0.1633021 1.6806691 0.0000000 0.0000000 -0.0000000 1.8246382 7 F -0.7946207 0.0897560 0.0191378 0.0628000 -1.0187748 0.3913369 0.0324519 0.3726084 -1.1626049 8 F -1.0287949 0.0724006 0.3293388 0.0454446 -0.7846006 -0.2122423 0.3064624 -0.2144083 -1.1626049 9 F -0.8966776 -0.1217226 -0.3484766 -0.1486785 -0.9167179 -0.1790947 -0.3389142 -0.1582000 -1.1626049 10 F -0.7946207 -0.0897560 0.0191378 -0.0628000 -1.0187748 -0.3913369 0.0324519 -0.3726084 -1.1626049 11 F -0.7951358 -0.1980114 0.0000000 -0.1446222 -1.4447137 0.0000000 0.0000000 -0.0000000 -0.6166641 12 F -1.1339545 0.3402393 0.0000000 0.3936285 -1.1058950 0.0000000 0.0000000 -0.0000000 -0.6166641 13 F -1.4306839 -0.2223117 0.0000000 -0.1689225 -0.8091655 0.0000000 0.0000000 -0.0000000 -0.6166641 14 F -0.7951358 0.1980114 0.0000000 0.1446222 -1.4447137 0.0000000 0.0000000 -0.0000000 -0.6166641 15 F -1.4306839 0.2223117 0.0000000 0.1689225 -0.8091655 0.0000000 0.0000000 -0.0000000 -0.6166641 16 F -1.1339545 -0.3402393 0.0000000 -0.3936285 -1.1058950 0.0000000 0.0000000 -0.0000000 -0.6166641 17 F -0.7946207 -0.0897560 -0.0191378 -0.0628000 -1.0187748 0.3913369 -0.0324519 0.3726084 -1.1626049 18 F -0.8966776 0.1217226 -0.3484766 0.1486785 -0.9167179 0.1790947 -0.3389142 0.1582000 -1.1626049 19 F -1.0287949 -0.0724006 0.3293388 -0.0454446 -0.7846006 0.2122423 0.3064624 0.2144083 -1.1626049 20 F -1.0287949 -0.0724006 -0.3293388 -0.0454446 -0.7846006 -0.2122423 -0.3064624 -0.2144083 -1.1626049 21 F -0.8966776 0.1217226 0.3484766 0.1486785 -0.9167179 -0.1790947 0.3389142 -0.1582000 -1.1626049 22 F -0.7946207 0.0897560 -0.0191378 0.0628000 -1.0187748 -0.3913369 -0.0324519 -0.3726084 -1.1626049 23 F -1.0287949 0.0724006 -0.3293388 0.0454446 -0.7846006 0.2122423 -0.3064624 0.2144083 -1.1626049 24 F -0.8966776 -0.1217226 0.3484766 -0.1486785 -0.9167179 0.1790947 0.3389142 0.1582000 -1.1626049 25 K 1.2532602 -0.0000000 0.0000000 -0.0000000 1.2532602 0.0000000 0.0000000 -0.0000000 1.0692044 26 K 1.2532602 -0.0000000 0.0000000 -0.0000000 1.2532602 0.0000000 0.0000000 -0.0000000 1.0692044 27 Zn 2.1091779 -0.0000000 0.0000000 0.0000000 2.1091779 0.0000000 0.0000000 -0.0000000 2.2825027 28 Zn 2.1091779 -0.0000000 0.0000000 0.0000000 2.1091779 0.0000000 0.0000000 -0.0000000 2.2825027 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 105, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000543 (yyy) 0.00000543 (yyy) 0.00000543 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000030 (yx) -0.00000030 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:38:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:38:13]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-6c2 (188) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.600710717162784 0.000000000000000 0.000000000000000 b -3.300355358581392 5.716383164095171 0.000000000000000 c 0.000000000000000 0.000000000000000 9.679376460000000 Atomic positions (fractional): 1 Be 0.06000881898977 0.27789727349662 0.25000000000000 9.012 2 Be 0.72210272650338 0.93999118101023 0.75000000000000 9.012 3 Be 0.06000881898977 0.78211154549315 0.75000000000000 9.012 4 Be 0.21788845450685 0.27789727349662 0.75000000000000 9.012 5 Be 0.72210272650338 0.78211154549315 0.25000000000000 9.012 6 Be 0.21788845450685 0.93999118101023 0.25000000000000 9.012 7 F 0.33855253881044 0.41526891102233 0.61800450263226 18.998 8 F 0.07671637221189 0.66144746118956 0.61800450263226 18.998 9 F 0.58473108897767 0.92328362778811 0.61800450263226 18.998 10 F 0.07671637221189 0.41526891102233 0.38199549736774 18.998 11 F 0.80808753391557 0.05111851225048 0.25000000000000 18.998 12 F 0.24303097833490 0.19191246608442 0.25000000000000 18.998 13 F 0.94888148774952 0.75696902166510 0.25000000000000 18.998 14 F 0.24303097833490 0.05111851225048 0.75000000000000 18.998 15 F 0.80808753391557 0.75696902166510 0.75000000000000 18.998 16 F 0.94888148774952 0.19191246608442 0.75000000000000 18.998 17 F 0.07671637221189 0.41526891102233 0.11800450263226 18.998 18 F 0.33855253881044 0.92328362778811 0.38199549736774 18.998 19 F 0.58473108897767 0.66144746118956 0.38199549736774 18.998 20 F 0.58473108897767 0.66144746118956 0.11800450263226 18.998 21 F 0.33855253881044 0.92328362778811 0.11800450263226 18.998 22 F 0.33855253881044 0.41526891102233 0.88199549736774 18.998 23 F 0.07671637221189 0.66144746118956 0.88199549736774 18.998 24 F 0.58473108897767 0.92328362778811 0.88199549736774 18.998 25 K 0.66666666666667 0.33333333333333 0.00000000000000 39.098 26 K 0.66666666666667 0.33333333333333 0.50000000000000 39.098 27 Zn 0.33333333333333 0.66666666666667 0.00000000000000 65.380 28 Zn 0.33333333333333 0.66666666666667 0.50000000000000 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.201421434325567 0.000000000000000 0.000000000000000 b -6.600710717162784 11.432766328190342 0.000000000000000 c 0.000000000000000 0.000000000000000 9.679376460000000 Atomic positions (fractional): 1 Be 0.03000440949489 0.13894863674831 0.25000000000000 9.012 > 1 2 Be 0.53000440949489 0.13894863674831 0.25000000000000 9.012 > 1 3 Be 0.03000440949489 0.63894863674831 0.25000000000000 9.012 > 1 4 Be 0.53000440949489 0.63894863674831 0.25000000000000 9.012 > 1 5 Be 0.36105136325169 0.46999559050512 0.75000000000000 9.012 > 5 6 Be 0.86105136325169 0.46999559050512 0.75000000000000 9.012 > 5 7 Be 0.36105136325169 0.96999559050511 0.75000000000000 9.012 > 5 8 Be 0.86105136325169 0.96999559050511 0.75000000000000 9.012 > 5 9 Be 0.03000440949489 0.39105577274658 0.75000000000000 9.012 > 9 10 Be 0.53000440949489 0.39105577274658 0.75000000000000 9.012 > 9 11 Be 0.03000440949489 0.89105577274658 0.75000000000000 9.012 > 9 12 Be 0.53000440949489 0.89105577274658 0.75000000000000 9.012 > 9 13 Be 0.10894422725342 0.13894863674831 0.75000000000000 9.012 > 13 14 Be 0.60894422725342 0.13894863674831 0.75000000000000 9.012 > 13 15 Be 0.10894422725342 0.63894863674831 0.75000000000000 9.012 > 13 16 Be 0.60894422725342 0.63894863674831 0.75000000000000 9.012 > 13 17 Be 0.36105136325169 0.39105577274658 0.25000000000000 9.012 > 17 18 Be 0.86105136325169 0.39105577274658 0.25000000000000 9.012 > 17 19 Be 0.36105136325169 0.89105577274658 0.25000000000000 9.012 > 17 20 Be 0.86105136325169 0.89105577274658 0.25000000000000 9.012 > 17 21 Be 0.10894422725342 0.46999559050512 0.25000000000000 9.012 > 21 22 Be 0.60894422725342 0.46999559050512 0.25000000000000 9.012 > 21 23 Be 0.10894422725342 0.96999559050511 0.25000000000000 9.012 > 21 24 Be 0.60894422725342 0.96999559050511 0.25000000000000 9.012 > 21 25 F 0.16927626940522 0.20763445551117 0.61800450263226 18.998 > 25 26 F 0.66927626940522 0.20763445551117 0.61800450263226 18.998 > 25 27 F 0.16927626940522 0.70763445551117 0.61800450263226 18.998 > 25 28 F 0.66927626940522 0.70763445551117 0.61800450263226 18.998 > 25 29 F 0.03835818610595 0.33072373059478 0.61800450263226 18.998 > 29 30 F 0.53835818610595 0.33072373059478 0.61800450263226 18.998 > 29 31 F 0.03835818610595 0.83072373059478 0.61800450263226 18.998 > 29 32 F 0.53835818610595 0.83072373059478 0.61800450263226 18.998 > 29 33 F 0.29236554448883 0.46164181389405 0.61800450263226 18.998 > 33 34 F 0.79236554448883 0.46164181389405 0.61800450263226 18.998 > 33 35 F 0.29236554448883 0.96164181389405 0.61800450263226 18.998 > 33 36 F 0.79236554448883 0.96164181389405 0.61800450263226 18.998 > 33 37 F 0.03835818610595 0.20763445551117 0.38199549736774 18.998 > 37 38 F 0.53835818610595 0.20763445551117 0.38199549736774 18.998 > 37 39 F 0.03835818610595 0.70763445551117 0.38199549736774 18.998 > 37 40 F 0.53835818610595 0.70763445551117 0.38199549736774 18.998 > 37 41 F 0.40404376695779 0.02555925612524 0.25000000000000 18.998 > 41 42 F 0.90404376695779 0.02555925612524 0.25000000000000 18.998 > 41 43 F 0.40404376695779 0.52555925612524 0.25000000000000 18.998 > 41 44 F 0.90404376695779 0.52555925612524 0.25000000000000 18.998 > 41 45 F 0.12151548916745 0.09595623304221 0.25000000000000 18.998 > 45 46 F 0.62151548916745 0.09595623304221 0.25000000000000 18.998 > 45 47 F 0.12151548916745 0.59595623304221 0.25000000000000 18.998 > 45 48 F 0.62151548916745 0.59595623304221 0.25000000000000 18.998 > 45 49 F 0.47444074387476 0.37848451083255 0.25000000000000 18.998 > 49 50 F 0.97444074387476 0.37848451083255 0.25000000000000 18.998 > 49 51 F 0.47444074387476 0.87848451083255 0.25000000000000 18.998 > 49 52 F 0.97444074387476 0.87848451083255 0.25000000000000 18.998 > 49 53 F 0.12151548916745 0.02555925612524 0.75000000000000 18.998 > 53 54 F 0.62151548916745 0.02555925612524 0.75000000000000 18.998 > 53 55 F 0.12151548916745 0.52555925612524 0.75000000000000 18.998 > 53 56 F 0.62151548916745 0.52555925612524 0.75000000000000 18.998 > 53 57 F 0.40404376695779 0.37848451083255 0.75000000000000 18.998 > 57 58 F 0.90404376695779 0.37848451083255 0.75000000000000 18.998 > 57 59 F 0.40404376695779 0.87848451083255 0.75000000000000 18.998 > 57 60 F 0.90404376695779 0.87848451083255 0.75000000000000 18.998 > 57 61 F 0.47444074387476 0.09595623304221 0.75000000000000 18.998 > 61 62 F 0.97444074387476 0.09595623304221 0.75000000000000 18.998 > 61 63 F 0.47444074387476 0.59595623304221 0.75000000000000 18.998 > 61 64 F 0.97444074387476 0.59595623304221 0.75000000000000 18.998 > 61 65 F 0.03835818610595 0.20763445551117 0.11800450263226 18.998 > 65 66 F 0.53835818610595 0.20763445551117 0.11800450263226 18.998 > 65 67 F 0.03835818610595 0.70763445551117 0.11800450263226 18.998 > 65 68 F 0.53835818610595 0.70763445551117 0.11800450263226 18.998 > 65 69 F 0.16927626940522 0.46164181389405 0.38199549736774 18.998 > 69 70 F 0.66927626940522 0.46164181389405 0.38199549736774 18.998 > 69 71 F 0.16927626940522 0.96164181389405 0.38199549736774 18.998 > 69 72 F 0.66927626940522 0.96164181389405 0.38199549736774 18.998 > 69 73 F 0.29236554448883 0.33072373059478 0.38199549736774 18.998 > 73 74 F 0.79236554448883 0.33072373059478 0.38199549736774 18.998 > 73 75 F 0.29236554448883 0.83072373059478 0.38199549736774 18.998 > 73 76 F 0.79236554448883 0.83072373059478 0.38199549736774 18.998 > 73 77 F 0.29236554448883 0.33072373059478 0.11800450263226 18.998 > 77 78 F 0.79236554448883 0.33072373059478 0.11800450263226 18.998 > 77 79 F 0.29236554448883 0.83072373059478 0.11800450263226 18.998 > 77 80 F 0.79236554448883 0.83072373059478 0.11800450263226 18.998 > 77 81 F 0.16927626940522 0.46164181389405 0.11800450263226 18.998 > 81 82 F 0.66927626940522 0.46164181389405 0.11800450263226 18.998 > 81 83 F 0.16927626940522 0.96164181389405 0.11800450263226 18.998 > 81 84 F 0.66927626940522 0.96164181389405 0.11800450263226 18.998 > 81 85 F 0.16927626940522 0.20763445551117 0.88199549736774 18.998 > 85 86 F 0.66927626940522 0.20763445551117 0.88199549736774 18.998 > 85 87 F 0.16927626940522 0.70763445551117 0.88199549736774 18.998 > 85 88 F 0.66927626940522 0.70763445551117 0.88199549736774 18.998 > 85 89 F 0.03835818610595 0.33072373059478 0.88199549736774 18.998 > 89 90 F 0.53835818610595 0.33072373059478 0.88199549736774 18.998 > 89 91 F 0.03835818610595 0.83072373059478 0.88199549736774 18.998 > 89 92 F 0.53835818610595 0.83072373059478 0.88199549736774 18.998 > 89 93 F 0.29236554448883 0.46164181389405 0.88199549736774 18.998 > 93 94 F 0.79236554448883 0.46164181389405 0.88199549736774 18.998 > 93 95 F 0.29236554448883 0.96164181389405 0.88199549736774 18.998 > 93 96 F 0.79236554448883 0.96164181389405 0.88199549736774 18.998 > 93 97 K 0.33333333333333 0.16666666666667 0.00000000000000 39.098 > 97 98 K 0.83333333333333 0.16666666666667 0.00000000000000 39.098 > 97 99 K 0.33333333333333 0.66666666666667 0.00000000000000 39.098 > 97 100 K 0.83333333333333 0.66666666666667 0.00000000000000 39.098 > 97 101 K 0.33333333333333 0.16666666666667 0.50000000000000 39.098 > 101 102 K 0.83333333333333 0.16666666666667 0.50000000000000 39.098 > 101 103 K 0.33333333333333 0.66666666666667 0.50000000000000 39.098 > 101 104 K 0.83333333333333 0.66666666666667 0.50000000000000 39.098 > 101 105 Zn 0.16666666666667 0.33333333333333 0.00000000000000 65.380 > 105 106 Zn 0.66666666666667 0.33333333333333 0.00000000000000 65.380 > 105 107 Zn 0.16666666666667 0.83333333333333 0.00000000000000 65.380 > 105 108 Zn 0.66666666666667 0.83333333333333 0.00000000000000 65.380 > 105 109 Zn 0.16666666666667 0.33333333333333 0.50000000000000 65.380 > 109 110 Zn 0.66666666666667 0.33333333333333 0.50000000000000 65.380 > 109 111 Zn 0.16666666666667 0.83333333333333 0.50000000000000 65.380 > 109 112 Zn 0.66666666666667 0.83333333333333 0.50000000000000 65.380 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 1.9210131 -0.0000000 0.0000000 0.0000000 1.9210131 0.0000000 0.0000000 0.0000000 1.9058462 -------------------------- Born effective charges -------------------------- 1 Be 1.6626726 0.0006779 0.0000000 -0.1321312 1.9623425 0.0000000 0.0000000 -0.0000000 1.8246382 2 Be 1.9443460 0.0304930 0.0000000 0.1633021 1.6806691 0.0000000 0.0000000 -0.0000000 1.8246382 3 Be 1.8305041 -0.2290287 0.0000000 -0.0962197 1.7945111 0.0000000 0.0000000 -0.0000000 1.8246382 4 Be 1.6626726 -0.0006779 0.0000000 0.1321312 1.9623425 0.0000000 0.0000000 -0.0000000 1.8246382 5 Be 1.8305041 0.2290287 0.0000000 0.0962197 1.7945111 0.0000000 0.0000000 -0.0000000 1.8246382 6 Be 1.9443460 -0.0304930 0.0000000 -0.1633021 1.6806691 0.0000000 0.0000000 -0.0000000 1.8246382 7 F -0.7946207 0.0897560 0.0191378 0.0628000 -1.0187748 0.3913369 0.0324519 0.3726084 -1.1626049 8 F -1.0287949 0.0724006 0.3293388 0.0454446 -0.7846006 -0.2122423 0.3064624 -0.2144083 -1.1626049 9 F -0.8966776 -0.1217226 -0.3484766 -0.1486785 -0.9167179 -0.1790947 -0.3389142 -0.1582000 -1.1626049 10 F -0.7946207 -0.0897560 0.0191378 -0.0628000 -1.0187748 -0.3913369 0.0324519 -0.3726084 -1.1626049 11 F -0.7951358 -0.1980114 0.0000000 -0.1446222 -1.4447137 0.0000000 0.0000000 -0.0000000 -0.6166641 12 F -1.1339545 0.3402393 0.0000000 0.3936285 -1.1058950 0.0000000 0.0000000 -0.0000000 -0.6166641 13 F -1.4306839 -0.2223117 0.0000000 -0.1689225 -0.8091655 0.0000000 0.0000000 -0.0000000 -0.6166641 14 F -0.7951358 0.1980114 0.0000000 0.1446222 -1.4447137 0.0000000 0.0000000 -0.0000000 -0.6166641 15 F -1.4306839 0.2223117 0.0000000 0.1689225 -0.8091655 0.0000000 0.0000000 -0.0000000 -0.6166641 16 F -1.1339545 -0.3402393 0.0000000 -0.3936285 -1.1058950 0.0000000 0.0000000 -0.0000000 -0.6166641 17 F -0.7946207 -0.0897560 -0.0191378 -0.0628000 -1.0187748 0.3913369 -0.0324519 0.3726084 -1.1626049 18 F -0.8966776 0.1217226 -0.3484766 0.1486785 -0.9167179 0.1790947 -0.3389142 0.1582000 -1.1626049 19 F -1.0287949 -0.0724006 0.3293388 -0.0454446 -0.7846006 0.2122423 0.3064624 0.2144083 -1.1626049 20 F -1.0287949 -0.0724006 -0.3293388 -0.0454446 -0.7846006 -0.2122423 -0.3064624 -0.2144083 -1.1626049 21 F -0.8966776 0.1217226 0.3484766 0.1486785 -0.9167179 -0.1790947 0.3389142 -0.1582000 -1.1626049 22 F -0.7946207 0.0897560 -0.0191378 0.0628000 -1.0187748 -0.3913369 -0.0324519 -0.3726084 -1.1626049 23 F -1.0287949 0.0724006 -0.3293388 0.0454446 -0.7846006 0.2122423 -0.3064624 0.2144083 -1.1626049 24 F -0.8966776 -0.1217226 0.3484766 -0.1486785 -0.9167179 0.1790947 0.3389142 0.1582000 -1.1626049 25 K 1.2532602 -0.0000000 0.0000000 -0.0000000 1.2532602 0.0000000 0.0000000 -0.0000000 1.0692044 26 K 1.2532602 -0.0000000 0.0000000 -0.0000000 1.2532602 0.0000000 0.0000000 -0.0000000 1.0692044 27 Zn 2.1091779 -0.0000000 0.0000000 0.0000000 2.1091779 0.0000000 0.0000000 -0.0000000 2.2825027 28 Zn 2.1091779 -0.0000000 0.0000000 0.0000000 2.1091779 0.0000000 0.0000000 -0.0000000 2.2825027 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000543 (yyy) 0.00000543 (yyy) 0.00000543 (yyy) 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 ... [ 9 9 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.58, Number of G-points: 299, Lambda: 0.08 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-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 2.091 ( 0.000 0.000 0.000) 0.000 2.091 ( 0.000 -0.000 0.000) 0.000 2.192 ( -0.000 0.000 0.000) 0.000 2.320 ( 0.000 -0.000 0.000) 0.000 2.413 ( 0.000 0.000 0.000) 0.000 2.413 ( 0.000 -0.000 0.000) 0.000 2.735 ( 0.000 0.000 0.000) 0.000 3.097 ( 0.000 0.000 0.000) 0.000 3.097 ( 0.000 0.000 0.000) 0.000 3.161 ( -0.000 -0.000 0.000) 0.000 3.161 ( 0.000 0.000 0.000) 0.000 3.470 ( 0.000 -0.000 0.000) 0.000 3.892 ( 0.000 -0.000 0.000) 0.000 3.892 ( 0.000 -0.000 0.000) 0.000 4.048 ( -0.000 0.000 0.000) 0.000 4.048 ( 0.000 -0.000 0.000) 0.000 4.224 ( 0.000 -0.000 0.000) 0.000 4.224 ( 0.000 -0.000 0.000) 0.000 4.341 ( -0.000 0.000 0.000) 0.000 4.823 ( 0.000 0.000 0.000) 0.000 5.035 ( 0.000 0.000 0.000) 0.000 5.035 ( 0.000 -0.000 0.000) 0.000 5.187 ( 0.000 -0.000 0.000) 0.000 5.187 ( 0.000 0.000 0.000) 0.000 5.445 ( 0.000 0.000 0.000) 0.000 5.572 ( 0.000 -0.000 0.000) 0.000 5.964 ( 0.000 0.000 0.000) 0.000 5.999 ( 0.000 0.000 0.000) 0.000 5.999 ( 0.000 -0.000 0.000) 0.000 6.596 ( 0.000 -0.000 0.000) 0.000 6.596 ( 0.000 -0.000 0.000) 0.000 7.347 ( 0.000 -0.000 0.000) 0.000 7.385 ( -0.000 0.000 0.000) 0.000 7.644 ( -0.000 0.000 0.000) 0.000 7.644 ( 0.000 -0.000 0.000) 0.000 7.663 ( 0.000 -0.000 0.000) 0.000 7.663 ( 0.000 -0.000 0.000) 0.000 8.001 ( 0.000 0.000 0.000) 0.000 8.235 ( 0.000 0.000 0.000) 0.000 8.235 ( 0.000 -0.000 0.000) 0.000 8.367 ( 0.000 -0.000 0.000) 0.000 8.374 ( 0.000 -0.000 0.000) 0.000 8.374 ( 0.000 -0.000 0.000) 0.000 10.061 ( 0.000 0.000 0.000) 0.000 10.061 ( 0.000 -0.000 0.000) 0.000 10.770 ( 0.000 -0.000 0.000) 0.000 10.770 ( 0.000 -0.000 0.000) 0.000 10.932 ( 0.000 0.000 0.000) 0.000 10.932 ( 0.000 -0.000 0.000) 0.000 11.912 ( 0.000 0.000 0.000) 0.000 11.922 ( 0.000 0.000 0.000) 0.000 12.052 ( 0.000 -0.000 0.000) 0.000 12.052 ( 0.000 -0.000 0.000) 0.000 12.142 ( -0.000 -0.000 0.000) 0.000 12.303 ( -0.000 -0.000 0.000) 0.000 12.537 ( 0.000 0.000 0.000) 0.000 13.268 ( 0.000 -0.000 0.000) 0.000 14.857 ( 0.000 0.000 0.000) 0.000 15.193 ( 0.000 -0.000 0.000) 0.000 17.240 ( 0.000 0.000 0.000) 0.000 17.240 ( 0.000 -0.000 0.000) 0.000 17.657 ( 0.000 0.000 0.000) 0.000 17.657 ( 0.000 -0.000 0.000) 0.000 20.729 ( -0.000 0.000 0.000) 0.000 20.736 ( 0.000 0.000 0.000) 0.000 22.073 ( 0.000 0.000 0.000) 0.000 22.073 ( 0.000 -0.000 0.000) 0.000 22.370 ( 0.000 0.000 0.000) 0.000 22.370 ( 0.000 -0.000 0.000) 0.000 24.381 ( 0.000 0.000 0.000) 0.000 24.381 ( 0.000 -0.000 0.000) 0.000 24.442 ( 0.000 -0.000 0.000) 0.000 24.442 ( 0.000 0.000 0.000) 0.000 24.686 ( 0.000 0.000 0.000) 0.000 24.686 ( 0.000 0.000 0.000) 0.000 25.074 ( 0.000 0.000 0.000) 0.000 25.074 ( 0.000 -0.000 0.000) 0.000 25.135 ( 0.000 0.000 0.000) 0.000 25.834 ( 0.000 0.000 0.000) 0.000 26.316 ( 0.000 0.000 0.000) 0.000 29.022 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 22.846 13.190 0.000) 26.381 0.574 ( 24.934 14.396 0.000) 28.791 1.030 ( 44.994 25.977 0.000) 51.954 1.981 ( -12.349 -7.130 0.000) 14.260 2.083 ( -1.496 -0.864 0.000) 1.727 2.125 ( -6.114 -3.530 0.000) 7.059 2.255 ( 5.269 3.042 0.000) 6.084 2.272 ( -9.958 -5.749 0.000) 11.499 2.498 ( -0.323 -0.187 0.000) 0.373 2.781 ( 4.342 2.507 0.000) 5.013 3.196 ( 2.620 1.513 0.000) 3.026 3.202 ( 3.437 1.984 0.000) 3.969 3.215 ( 9.739 5.623 0.000) 11.246 3.215 ( 7.995 4.616 0.000) 9.232 3.440 ( -2.090 -1.207 0.000) 2.413 3.856 ( -3.400 -1.963 0.000) 3.926 4.022 ( -2.809 -1.622 0.000) 3.244 4.029 ( -1.811 -1.046 0.000) 2.091 4.150 ( -13.047 -7.533 0.000) 15.065 4.197 ( -1.729 -0.998 0.000) 1.996 4.206 ( -0.213 -0.123 0.000) 0.246 4.284 ( -3.942 -2.276 0.000) 4.552 4.788 ( -2.482 -1.433 0.000) 2.866 5.076 ( 2.822 1.629 0.000) 3.259 5.101 ( 4.475 2.583 0.000) 5.167 5.205 ( 0.989 0.571 0.000) 1.142 5.245 ( -6.267 -3.618 0.000) 7.236 5.435 ( -0.782 -0.452 0.000) 0.903 5.652 ( 3.686 2.128 0.000) 4.256 5.823 ( -8.875 -5.124 0.000) 10.248 6.011 ( 0.214 0.123 0.000) 0.247 6.025 ( -0.455 -0.263 0.000) 0.526 6.578 ( -1.390 -0.803 0.000) 1.606 6.598 ( -13.679 -7.897 0.000) 15.795 7.132 ( -15.577 -8.993 0.000) 17.986 7.381 ( 1.574 0.909 0.000) 1.817 7.597 ( -3.912 -2.258 0.000) 4.517 7.632 ( -0.781 -0.451 0.000) 0.901 7.847 ( 9.816 5.667 0.000) 11.335 7.863 ( 13.949 8.053 0.000) 16.106 7.967 ( -2.127 -1.228 0.000) 2.456 8.253 ( 1.219 0.704 0.000) 1.408 8.255 ( 1.006 0.581 0.000) 1.161 8.358 ( -0.533 -0.308 0.000) 0.616 8.438 ( 5.126 2.960 0.000) 5.919 8.803 ( 1.110 0.641 0.000) 1.281 10.149 ( 7.590 4.382 0.000) 8.764 10.396 ( 0.193 0.111 0.000) 0.223 10.801 ( 2.529 1.460 0.000) 2.920 10.820 ( 4.294 2.479 0.000) 4.959 10.976 ( 3.583 2.069 0.000) 4.137 10.982 ( 3.760 2.171 0.000) 4.342 11.917 ( 0.358 0.207 0.000) 0.413 11.922 ( 0.012 0.007 0.000) 0.014 12.045 ( -0.628 -0.363 0.000) 0.725 12.081 ( 2.524 1.457 0.000) 2.915 12.120 ( -1.926 -1.112 0.000) 2.224 12.264 ( -3.367 -1.944 0.000) 3.888 12.526 ( -0.937 -0.541 0.000) 1.082 13.235 ( -2.822 -1.630 0.000) 3.259 14.763 ( -7.623 -4.401 0.000) 8.802 15.128 ( -5.730 -3.308 0.000) 6.617 17.254 ( 1.196 0.691 0.000) 1.381 17.388 ( -0.768 -0.443 0.000) 0.887 17.643 ( -1.178 -0.680 0.000) 1.361 17.866 ( 2.431 1.403 0.000) 2.807 20.720 ( -0.710 -0.410 0.000) 0.820 20.729 ( -0.545 -0.315 0.000) 0.629 22.129 ( 0.854 0.493 0.000) 0.986 22.206 ( 9.406 5.431 0.000) 10.861 22.402 ( 4.342 2.507 0.000) 5.014 24.117 ( -2.156 -1.245 0.000) 2.490 24.404 ( 1.806 1.043 0.000) 2.086 24.448 ( 0.527 0.304 0.000) 0.608 24.452 ( 0.835 0.482 0.000) 0.964 24.611 ( -6.032 -3.482 0.000) 6.965 24.653 ( 3.404 1.965 0.000) 3.930 25.066 ( -0.944 -0.545 0.000) 1.090 25.138 ( 0.504 0.291 0.000) 0.581 25.139 ( 5.740 3.314 0.000) 6.628 25.886 ( 4.151 2.397 0.000) 4.794 26.318 ( -0.722 -0.417 0.000) 0.834 26.375 ( -0.381 -0.220 0.000) 0.440 28.856 ( -14.181 -8.188 0.000) 16.375 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 18.678 10.784 0.000) 21.568 1.102 ( 21.632 12.489 0.000) 24.979 1.643 ( -15.631 -9.024 0.000) 18.049 1.907 ( -13.427 -7.752 0.000) 15.504 1.993 ( 39.957 23.069 0.000) 46.138 2.010 ( -5.639 -3.256 0.000) 6.511 2.150 ( -0.636 -0.367 0.000) 0.734 2.402 ( 7.131 4.117 0.000) 8.235 2.420 ( -5.085 -2.936 0.000) 5.871 2.917 ( 7.440 4.296 0.000) 8.591 3.231 ( -1.058 -0.611 0.000) 1.221 3.280 ( -3.642 -2.102 0.000) 4.205 3.285 ( 2.457 1.418 0.000) 2.837 3.477 ( 12.371 7.142 0.000) 14.284 3.488 ( 7.098 4.098 0.000) 8.196 3.747 ( -5.269 -3.042 0.000) 6.084 3.811 ( -13.936 -8.046 0.000) 16.092 3.939 ( -3.557 -2.054 0.000) 4.108 3.969 ( -3.167 -1.828 0.000) 3.657 4.172 ( -0.399 -0.230 0.000) 0.461 4.229 ( 0.172 0.100 0.000) 0.199 4.241 ( 2.825 1.631 0.000) 3.262 4.726 ( -2.907 -1.679 0.000) 3.357 5.099 ( -7.127 -4.115 0.000) 8.230 5.119 ( 0.370 0.214 0.000) 0.428 5.187 ( 2.626 1.516 0.000) 3.033 5.198 ( -1.917 -1.107 0.000) 2.214 5.408 ( -1.793 -1.035 0.000) 2.070 5.631 ( -7.286 -4.207 0.000) 8.413 5.671 ( -2.185 -1.262 0.000) 2.524 5.971 ( -4.343 -2.508 0.000) 5.015 6.007 ( -0.900 -0.520 0.000) 1.040 6.308 ( -10.844 -6.261 0.000) 12.522 6.541 ( -2.038 -1.177 0.000) 2.353 6.794 ( -13.269 -7.661 0.000) 15.322 7.412 ( 1.410 0.814 0.000) 1.628 7.502 ( -3.596 -2.076 0.000) 4.153 7.628 ( 0.714 0.412 0.000) 0.824 7.927 ( -1.509 -0.871 0.000) 1.743 8.027 ( 6.090 3.516 0.000) 7.032 8.159 ( 10.422 6.017 0.000) 12.034 8.253 ( -1.301 -0.751 0.000) 1.502 8.254 ( -1.647 -0.951 0.000) 1.902 8.365 ( 1.446 0.835 0.000) 1.670 8.570 ( 5.960 3.441 0.000) 6.882 8.865 ( 4.960 2.864 0.000) 5.728 10.380 ( 12.307 7.106 0.000) 14.211 10.411 ( 1.238 0.715 0.000) 1.430 10.870 ( 3.342 1.930 0.000) 3.859 10.948 ( 6.667 3.849 0.000) 7.698 11.070 ( 4.311 2.489 0.000) 4.978 11.097 ( 6.185 3.571 0.000) 7.141 11.917 ( -0.601 -0.347 0.000) 0.693 11.918 ( -0.492 -0.284 0.000) 0.569 12.026 ( -1.020 -0.589 0.000) 1.178 12.061 ( -3.142 -1.814 0.000) 3.628 12.163 ( -5.286 -3.052 0.000) 6.104 12.163 ( 4.734 2.733 0.000) 5.467 12.496 ( -1.656 -0.956 0.000) 1.912 13.146 ( -4.963 -2.865 0.000) 5.731 14.561 ( -9.345 -5.395 0.000) 10.790 14.949 ( -9.685 -5.592 0.000) 11.183 17.288 ( 1.629 0.941 0.000) 1.881 17.382 ( 0.400 0.231 0.000) 0.462 17.610 ( -1.527 -0.881 0.000) 1.763 17.924 ( 2.436 1.406 0.000) 2.812 20.702 ( -0.866 -0.500 0.000) 0.999 20.713 ( -0.858 -0.495 0.000) 0.991 22.155 ( 1.394 0.805 0.000) 1.610 22.329 ( 2.294 1.325 0.000) 2.649 22.661 ( 16.193 9.349 0.000) 18.698 24.051 ( -3.462 -1.999 0.000) 3.998 24.381 ( -6.918 -3.994 0.000) 7.988 24.466 ( 1.144 0.661 0.000) 1.321 24.476 ( 1.282 0.740 0.000) 1.480 24.522 ( 1.617 0.933 0.000) 1.867 24.768 ( 6.687 3.861 0.000) 7.722 25.026 ( -2.466 -1.424 0.000) 2.847 25.162 ( 1.458 0.842 0.000) 1.683 25.322 ( 10.241 5.913 0.000) 11.825 25.994 ( 4.937 2.851 0.000) 5.701 26.250 ( -4.864 -2.808 0.000) 5.617 26.399 ( 1.841 1.063 0.000) 2.126 28.430 ( -22.462 -12.968 0.000) 25.937 ======================= Grid point 3 (4/36) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( -6.281 -3.626 0.000) 7.253 1.382 ( 5.771 3.332 0.000) 6.664 1.521 ( 15.163 8.754 0.000) 17.509 1.607 ( -11.940 -6.894 0.000) 13.787 1.868 ( -6.478 -3.740 0.000) 7.480 2.154 ( 0.454 0.262 0.000) 0.524 2.316 ( -3.729 -2.153 0.000) 4.306 2.548 ( 5.372 3.101 0.000) 6.203 2.742 ( 22.389 12.926 0.000) 25.852 3.102 ( 8.509 4.913 0.000) 9.825 3.116 ( -7.923 -4.575 0.000) 9.149 3.169 ( -5.114 -2.953 0.000) 5.905 3.226 ( -4.415 -2.549 0.000) 5.098 3.628 ( 4.282 2.472 0.000) 4.945 3.657 ( -3.096 -1.788 0.000) 3.575 3.719 ( 7.129 4.116 0.000) 8.232 3.723 ( 8.271 4.775 0.000) 9.550 3.892 ( -0.407 -0.235 0.000) 0.470 3.908 ( -1.510 -0.872 0.000) 1.744 4.174 ( 0.478 0.276 0.000) 0.552 4.310 ( 2.949 1.703 0.000) 3.406 4.321 ( 8.128 4.692 0.000) 9.385 4.664 ( -2.388 -1.379 0.000) 2.757 4.895 ( -11.730 -6.772 0.000) 13.544 5.093 ( -2.251 -1.299 0.000) 2.599 5.137 ( -3.130 -1.807 0.000) 3.614 5.218 ( 0.396 0.229 0.000) 0.457 5.346 ( -3.680 -2.124 0.000) 4.249 5.484 ( -6.629 -3.827 0.000) 7.654 5.582 ( -4.612 -2.662 0.000) 5.325 5.845 ( -5.922 -3.419 0.000) 6.838 5.964 ( -2.821 -1.629 0.000) 3.258 6.134 ( -4.755 -2.745 0.000) 5.491 6.455 ( -5.745 -3.317 0.000) 6.633 6.604 ( -3.094 -1.786 0.000) 3.572 7.445 ( 1.395 0.805 0.000) 1.610 7.464 ( 0.348 0.201 0.000) 0.402 7.668 ( 2.651 1.531 0.000) 3.061 7.891 ( -1.865 -1.077 0.000) 2.154 8.126 ( 2.976 1.718 0.000) 3.437 8.192 ( -3.437 -1.985 0.000) 3.969 8.206 ( -2.517 -1.453 0.000) 2.907 8.302 ( 2.919 1.685 0.000) 3.371 8.406 ( 1.749 1.010 0.000) 2.020 8.688 ( 4.263 2.461 0.000) 4.923 9.015 ( 7.276 4.201 0.000) 8.401 10.452 ( 2.291 1.323 0.000) 2.646 10.665 ( 12.242 7.068 0.000) 14.136 10.938 ( 2.471 1.426 0.000) 2.853 11.097 ( 6.074 3.507 0.000) 7.013 11.149 ( 2.418 1.396 0.000) 2.792 11.240 ( 6.023 3.478 0.000) 6.955 11.889 ( -1.929 -1.114 0.000) 2.227 11.890 ( -1.893 -1.093 0.000) 2.186 11.989 ( -3.019 -1.743 0.000) 3.486 12.002 ( -0.999 -0.577 0.000) 1.154 12.051 ( -4.120 -2.378 0.000) 4.757 12.284 ( 5.638 3.255 0.000) 6.510 12.456 ( -1.744 -1.007 0.000) 2.014 13.023 ( -5.642 -3.257 0.000) 6.515 14.380 ( -6.373 -3.679 0.000) 7.359 14.724 ( -9.531 -5.503 0.000) 11.006 17.318 ( 0.918 0.530 0.000) 1.060 17.405 ( 1.437 0.829 0.000) 1.659 17.583 ( -0.748 -0.432 0.000) 0.864 17.966 ( 1.264 0.730 0.000) 1.460 20.684 ( -0.653 -0.377 0.000) 0.754 20.694 ( -0.776 -0.448 0.000) 0.896 22.187 ( 1.311 0.757 0.000) 1.513 22.371 ( 1.732 1.000 0.000) 2.000 23.001 ( 12.664 7.312 0.000) 14.623 23.975 ( -3.073 -1.774 0.000) 3.549 24.198 ( -7.710 -4.451 0.000) 8.902 24.497 ( 1.495 0.863 0.000) 1.727 24.505 ( 1.133 0.654 0.000) 1.308 24.596 ( 3.603 2.080 0.000) 4.160 24.938 ( 7.973 4.603 0.000) 9.207 24.965 ( -2.731 -1.577 0.000) 3.154 25.195 ( 1.359 0.785 0.000) 1.569 25.577 ( 11.804 6.815 0.000) 13.630 26.091 ( 3.480 2.009 0.000) 4.019 26.120 ( -6.262 -3.616 0.000) 7.231 26.439 ( 1.519 0.877 0.000) 1.754 27.914 ( -21.895 -12.641 0.000) 25.283 ======================= Grid point 4 (5/36) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( -5.047 -2.914 0.000) 5.828 1.413 ( -4.658 -2.690 0.000) 5.379 1.543 ( 3.790 2.188 0.000) 4.376 1.757 ( -2.663 -1.537 0.000) 3.075 1.757 ( 5.438 3.140 0.000) 6.279 2.163 ( 0.231 0.133 0.000) 0.266 2.259 ( -1.288 -0.744 0.000) 1.487 2.633 ( 2.094 1.209 0.000) 2.418 2.847 ( -3.336 -1.926 0.000) 3.852 2.962 ( -4.250 -2.454 0.000) 4.908 3.080 ( -2.269 -1.310 0.000) 2.620 3.261 ( 4.477 2.585 0.000) 5.169 3.324 ( 5.715 3.300 0.000) 6.600 3.598 ( -1.755 -1.013 0.000) 2.026 3.680 ( 0.849 0.490 0.000) 0.981 3.789 ( -0.568 -0.328 0.000) 0.656 3.903 ( 0.659 0.380 0.000) 0.761 3.943 ( 2.631 1.519 0.000) 3.038 4.046 ( 18.757 10.829 0.000) 21.659 4.188 ( 0.535 0.309 0.000) 0.618 4.359 ( 1.162 0.671 0.000) 1.342 4.547 ( 9.374 5.412 0.000) 10.824 4.565 ( -16.694 -9.638 0.000) 19.277 4.626 ( -0.899 -0.519 0.000) 1.038 5.038 ( -5.600 -3.233 0.000) 6.466 5.044 ( -1.499 -0.865 0.000) 1.731 5.218 ( -0.119 -0.069 0.000) 0.138 5.269 ( -2.322 -1.341 0.000) 2.681 5.353 ( -3.405 -1.966 0.000) 3.932 5.503 ( -1.930 -1.114 0.000) 2.229 5.747 ( -2.323 -1.341 0.000) 2.683 5.903 ( -1.858 -1.073 0.000) 2.146 6.075 ( -1.010 -0.583 0.000) 1.167 6.355 ( -2.388 -1.379 0.000) 2.757 6.580 ( -0.209 -0.121 0.000) 0.242 7.469 ( 0.606 0.350 0.000) 0.700 7.497 ( 1.599 0.923 0.000) 1.846 7.726 ( 1.904 1.099 0.000) 2.198 7.847 ( -1.605 -0.927 0.000) 1.854 8.123 ( -2.096 -1.210 0.000) 2.420 8.161 ( -1.154 -0.666 0.000) 1.333 8.168 ( 0.867 0.501 0.000) 1.001 8.331 ( 0.322 0.186 0.000) 0.372 8.434 ( 0.673 0.389 0.000) 0.777 8.754 ( 1.542 0.890 0.000) 1.780 9.140 ( 3.118 1.800 0.000) 3.600 10.498 ( 1.347 0.778 0.000) 1.556 10.885 ( 6.122 3.534 0.000) 7.069 10.976 ( 0.870 0.502 0.000) 1.005 11.173 ( -0.071 -0.041 0.000) 0.082 11.198 ( 2.501 1.444 0.000) 2.888 11.340 ( 2.403 1.387 0.000) 2.775 11.849 ( -1.113 -0.642 0.000) 1.285 11.849 ( -1.293 -0.747 0.000) 1.493 11.938 ( -1.308 -0.755 0.000) 1.510 11.985 ( -0.443 -0.256 0.000) 0.511 11.989 ( -1.406 -0.812 0.000) 1.624 12.391 ( 3.124 1.804 0.000) 3.608 12.426 ( -0.786 -0.454 0.000) 0.907 12.917 ( -3.084 -1.780 0.000) 3.561 14.284 ( -2.126 -1.227 0.000) 2.455 14.562 ( -4.078 -2.354 0.000) 4.709 17.329 ( 0.165 0.095 0.000) 0.190 17.433 ( 0.807 0.466 0.000) 0.932 17.575 ( -0.077 -0.044 0.000) 0.088 17.983 ( 0.299 0.173 0.000) 0.345 20.674 ( -0.240 -0.138 0.000) 0.277 20.681 ( -0.311 -0.180 0.000) 0.359 22.209 ( 0.540 0.312 0.000) 0.623 22.402 ( 0.858 0.496 0.000) 0.991 23.196 ( 4.449 2.569 0.000) 5.138 23.925 ( -1.211 -0.699 0.000) 1.398 24.071 ( -3.081 -1.779 0.000) 3.558 24.523 ( 0.450 0.260 0.000) 0.519 24.525 ( 0.800 0.462 0.000) 0.923 24.658 ( 1.536 0.887 0.000) 1.774 24.916 ( -1.285 -0.742 0.000) 1.484 25.088 ( 4.201 2.425 0.000) 4.850 25.217 ( 0.535 0.309 0.000) 0.618 25.800 ( 6.348 3.665 0.000) 7.330 25.999 ( -3.477 -2.008 0.000) 4.015 26.144 ( 1.215 0.701 0.000) 1.403 26.462 ( 0.544 0.314 0.000) 0.628 27.530 ( -10.176 -5.875 0.000) 11.750 ======================= Grid point 10 (6/36) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 11.653 20.184 0.000) 23.307 0.992 ( 14.121 24.459 0.000) 28.242 1.724 ( 22.776 39.449 0.000) 45.552 1.743 ( -8.837 -15.306 0.000) 17.673 1.940 ( -8.226 -14.248 0.000) 16.452 2.066 ( -2.294 -3.973 0.000) 4.587 2.174 ( -0.032 -0.055 0.000) 0.063 2.364 ( 4.514 7.818 0.000) 9.028 2.468 ( -2.297 -3.979 0.000) 4.594 2.871 ( 3.729 6.459 0.000) 7.458 3.193 ( 0.071 0.122 0.000) 0.141 3.253 ( -0.175 -0.303 0.000) 0.350 3.312 ( 3.241 5.614 0.000) 6.482 3.437 ( 1.864 3.228 0.000) 3.727 3.447 ( 7.657 13.262 0.000) 15.314 3.729 ( -6.933 -12.008 0.000) 13.866 3.929 ( -4.170 -7.223 0.000) 8.340 3.951 ( -4.476 -7.753 0.000) 8.953 4.008 ( -0.790 -1.368 0.000) 1.580 4.166 ( -0.817 -1.416 0.000) 1.635 4.233 ( 1.603 2.777 0.000) 3.206 4.241 ( -2.029 -3.515 0.000) 4.058 4.753 ( -1.163 -2.014 0.000) 2.326 5.053 ( -4.527 -7.842 0.000) 9.055 5.094 ( 0.388 0.673 0.000) 0.777 5.188 ( 2.420 4.191 0.000) 4.840 5.283 ( -0.164 -0.284 0.000) 0.328 5.417 ( -0.751 -1.301 0.000) 1.502 5.656 ( -3.234 -5.601 0.000) 6.468 5.700 ( -1.640 -2.840 0.000) 3.279 5.985 ( -1.106 -1.915 0.000) 2.211 6.013 ( -1.257 -2.177 0.000) 2.513 6.391 ( -6.945 -12.029 0.000) 13.890 6.532 ( -1.837 -3.181 0.000) 3.673 6.868 ( -8.383 -14.519 0.000) 16.766 7.447 ( 2.182 3.780 0.000) 4.364 7.530 ( -2.509 -4.346 0.000) 5.018 7.618 ( -0.094 -0.163 0.000) 0.188 7.910 ( 2.192 3.797 0.000) 4.384 7.936 ( -0.901 -1.561 0.000) 1.803 8.159 ( 9.283 16.079 0.000) 18.567 8.248 ( -0.881 -1.526 0.000) 1.762 8.274 ( 0.313 0.543 0.000) 0.627 8.359 ( 0.445 0.772 0.000) 0.891 8.543 ( 3.919 6.788 0.000) 7.838 8.812 ( 0.626 1.084 0.000) 1.251 10.285 ( 4.831 8.367 0.000) 9.662 10.447 ( 3.178 5.504 0.000) 6.356 10.819 ( 0.513 0.889 0.000) 1.026 10.942 ( 5.128 8.883 0.000) 10.257 10.971 ( 1.057 1.831 0.000) 2.115 11.120 ( 4.204 7.281 0.000) 8.407 11.918 ( -0.281 -0.486 0.000) 0.561 11.921 ( -0.060 -0.104 0.000) 0.120 12.034 ( -0.401 -0.695 0.000) 0.803 12.080 ( -1.679 -2.907 0.000) 3.357 12.132 ( 2.155 3.732 0.000) 4.309 12.193 ( -2.985 -5.170 0.000) 5.969 12.506 ( -0.882 -1.527 0.000) 1.763 13.175 ( -2.571 -4.453 0.000) 5.142 14.615 ( -5.757 -9.972 0.000) 11.514 15.009 ( -4.854 -8.407 0.000) 9.708 17.270 ( 0.502 0.870 0.000) 1.004 17.379 ( 0.003 0.005 0.000) 0.006 17.644 ( 0.038 0.065 0.000) 0.075 17.895 ( 1.066 1.847 0.000) 2.133 20.706 ( -0.540 -0.936 0.000) 1.080 20.719 ( -0.429 -0.743 0.000) 0.858 22.149 ( 0.864 1.496 0.000) 1.727 22.312 ( 1.843 3.192 0.000) 3.686 22.563 ( 8.486 14.698 0.000) 16.972 24.070 ( -1.991 -3.449 0.000) 3.983 24.416 ( -2.016 -3.492 0.000) 4.033 24.447 ( -0.060 -0.103 0.000) 0.119 24.481 ( 1.295 2.243 0.000) 2.590 24.510 ( -1.146 -1.985 0.000) 2.292 24.745 ( 3.926 6.799 0.000) 7.851 25.044 ( -1.127 -1.952 0.000) 2.253 25.158 ( 1.116 1.932 0.000) 2.231 25.256 ( 4.874 8.442 0.000) 9.748 25.960 ( 2.727 4.724 0.000) 5.455 26.317 ( -1.535 -2.658 0.000) 3.069 26.347 ( 0.056 0.097 0.000) 0.113 28.561 ( -12.155 -21.053 0.000) 24.310 ======================= Grid point 11 (7/36) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 10.437 12.654 0.000) 16.403 1.436 ( 11.912 19.230 0.000) 22.620 1.442 ( -10.438 -10.531 0.000) 14.827 1.647 ( -7.482 -14.136 0.000) 15.994 1.988 ( -4.582 -1.404 0.000) 4.792 2.170 ( -3.367 1.165 0.000) 3.563 2.354 ( 15.973 7.378 0.000) 17.595 2.378 ( -3.275 -0.749 0.000) 3.360 2.608 ( 13.220 19.338 0.000) 23.425 3.023 ( 6.664 6.245 0.000) 9.133 3.142 ( -4.114 -8.066 0.000) 9.055 3.193 ( -2.051 -5.295 0.000) 5.678 3.327 ( -4.721 1.118 0.000) 4.851 3.546 ( 4.394 3.238 0.000) 5.458 3.601 ( 4.678 -0.370 0.000) 4.693 3.687 ( 6.304 9.635 0.000) 11.514 3.792 ( -0.205 -9.260 0.000) 9.262 3.815 ( -8.478 0.822 0.000) 8.518 3.977 ( -2.158 0.091 0.000) 2.160 4.150 ( 0.440 -1.528 0.000) 1.590 4.225 ( 4.521 -0.451 0.000) 4.544 4.296 ( 1.905 2.948 0.000) 3.510 4.709 ( -2.609 -0.314 0.000) 2.628 4.907 ( -3.248 -10.543 0.000) 11.032 5.101 ( 0.289 -0.840 0.000) 0.889 5.220 ( -0.997 0.286 0.000) 1.037 5.225 ( -5.331 -0.435 0.000) 5.348 5.397 ( -1.425 0.767 0.000) 1.619 5.519 ( -4.069 -6.254 0.000) 7.461 5.657 ( -4.119 -0.080 0.000) 4.119 5.919 ( -5.136 -3.944 0.000) 6.476 5.945 ( -1.132 -5.392 0.000) 5.509 6.163 ( -6.127 -8.411 0.000) 10.406 6.484 ( 0.414 -4.140 0.000) 4.160 6.633 ( -7.047 -6.381 0.000) 9.506 7.447 ( -1.674 -4.098 0.000) 4.426 7.502 ( -1.258 6.180 0.000) 6.307 7.649 ( 2.359 2.672 0.000) 3.564 7.910 ( -1.074 -0.683 0.000) 1.273 7.982 ( 5.829 -3.568 0.000) 6.834 8.197 ( -1.840 -3.305 0.000) 3.782 8.259 ( -2.475 -0.006 0.000) 2.475 8.386 ( 1.410 0.898 0.000) 1.672 8.398 ( 0.685 12.869 0.000) 12.887 8.668 ( 3.249 5.925 0.000) 6.757 8.889 ( 8.097 0.642 0.000) 8.123 10.410 ( 3.710 2.141 0.000) 4.284 10.632 ( 6.165 14.595 0.000) 15.844 10.837 ( 2.856 -3.145 0.000) 4.248 11.045 ( 6.284 -0.310 0.000) 6.291 11.135 ( 4.510 12.663 0.000) 13.442 11.247 ( 2.407 7.002 0.000) 7.404 11.893 ( -1.318 -2.358 0.000) 2.702 11.908 ( -1.012 -1.025 0.000) 1.440 12.015 ( -2.455 -2.737 0.000) 3.677 12.017 ( -1.043 -0.303 0.000) 1.086 12.081 ( -3.657 -4.856 0.000) 6.079 12.220 ( 4.295 2.676 0.000) 5.061 12.470 ( -1.361 -1.669 0.000) 2.153 13.071 ( -4.227 -4.624 0.000) 6.265 14.409 ( -6.334 -10.197 0.000) 12.004 14.830 ( -7.298 -5.483 0.000) 9.129 17.286 ( 1.398 -0.782 0.000) 1.602 17.392 ( 0.781 0.752 0.000) 1.084 17.636 ( -2.182 2.564 0.000) 3.367 17.937 ( 2.263 0.355 0.000) 2.290 20.687 ( -0.595 -0.955 0.000) 1.125 20.703 ( -0.640 -0.502 0.000) 0.813 22.183 ( 1.002 1.942 0.000) 2.185 22.356 ( 1.422 1.566 0.000) 2.115 22.882 ( 11.376 12.106 0.000) 16.613 23.994 ( -2.515 -3.622 0.000) 4.409 24.253 ( -6.445 -8.552 0.000) 10.708 24.446 ( 0.904 -1.456 0.000) 1.713 24.533 ( 1.188 3.680 0.000) 3.867 24.569 ( 3.262 4.041 0.000) 5.193 24.909 ( 5.399 10.017 0.000) 11.379 24.992 ( -2.378 -2.228 0.000) 3.259 25.205 ( 0.873 3.794 0.000) 3.893 25.458 ( 9.370 7.650 0.000) 12.096 26.049 ( 3.100 2.481 0.000) 3.971 26.210 ( -6.714 -2.126 0.000) 7.043 26.380 ( 3.550 -2.285 0.000) 4.221 28.093 ( -17.589 -20.440 0.000) 26.967 ======================= Grid point 12 (8/36) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( -8.065 -5.371 0.000) 9.689 1.460 ( -2.975 -3.477 0.000) 4.576 1.506 ( 5.553 6.341 0.000) 8.429 1.728 ( 5.403 9.769 0.000) 11.163 1.872 ( -8.798 1.584 0.000) 8.939 2.090 ( -1.087 -6.159 0.000) 6.254 2.369 ( -2.916 7.135 0.000) 7.707 2.504 ( 6.300 -5.289 0.000) 8.226 2.896 ( 1.086 1.495 0.000) 1.848 2.954 ( -2.869 -7.149 0.000) 7.703 3.107 ( -1.990 -2.783 0.000) 3.422 3.205 ( 6.252 5.135 0.000) 8.090 3.389 ( -0.144 15.257 0.000) 15.257 3.567 ( 3.306 -9.789 0.000) 10.332 3.676 ( -5.073 2.368 0.000) 5.598 3.777 ( 5.074 -2.337 0.000) 5.586 3.829 ( 14.365 6.539 0.000) 15.783 3.848 ( 1.937 4.112 0.000) 4.546 3.950 ( -0.418 1.008 0.000) 1.091 4.147 ( 1.445 -2.403 0.000) 2.804 4.333 ( 1.124 -1.033 0.000) 1.527 4.392 ( 11.874 3.633 0.000) 12.418 4.663 ( -2.578 0.042 0.000) 2.579 4.707 ( -8.716 -10.173 0.000) 13.396 5.082 ( -2.091 0.657 0.000) 2.191 5.119 ( -6.344 -1.711 0.000) 6.570 5.216 ( 0.606 1.866 0.000) 1.962 5.362 ( -5.029 2.710 0.000) 5.713 5.381 ( -5.583 -6.571 0.000) 8.623 5.548 ( -5.656 -1.641 0.000) 5.889 5.802 ( -2.434 -2.469 0.000) 3.467 5.871 ( -1.223 -4.969 0.000) 5.118 6.061 ( -0.402 -3.514 0.000) 3.536 6.452 ( -2.278 -0.377 0.000) 2.309 6.508 ( -1.188 -4.343 0.000) 4.503 7.407 ( 2.584 -6.006 0.000) 6.539 7.531 ( -2.172 5.799 0.000) 6.193 7.735 ( 2.732 4.623 0.000) 5.369 7.886 ( -2.024 1.350 0.000) 2.433 8.032 ( 5.593 -6.105 0.000) 8.280 8.138 ( -1.622 -2.436 0.000) 2.926 8.199 ( -3.905 -0.160 0.000) 3.908 8.414 ( 1.536 -0.541 0.000) 1.628 8.451 ( -4.446 8.017 0.000) 9.168 8.764 ( 1.333 5.158 0.000) 5.327 9.047 ( 8.129 0.014 0.000) 8.129 10.475 ( 2.288 1.182 0.000) 2.575 10.851 ( 4.365 -6.460 0.000) 7.797 10.869 ( 4.715 12.218 0.000) 13.096 11.147 ( 4.584 0.613 0.000) 4.624 11.311 ( -0.153 14.539 0.000) 14.540 11.331 ( 1.220 3.940 0.000) 4.124 11.832 ( -1.241 -4.451 0.000) 4.621 11.872 ( -1.556 -1.205 0.000) 1.968 11.953 ( -1.879 -1.827 0.000) 2.621 11.995 ( -1.116 -0.276 0.000) 1.149 11.998 ( -1.727 -2.654 0.000) 3.166 12.312 ( 5.041 -1.144 0.000) 5.169 12.437 ( -0.784 -0.636 0.000) 1.010 12.958 ( -4.045 -2.993 0.000) 5.031 14.226 ( -2.070 -11.435 0.000) 11.621 14.688 ( -6.938 1.822 0.000) 7.173 17.301 ( 1.709 -1.680 0.000) 2.396 17.407 ( 0.793 -0.542 0.000) 0.961 17.631 ( -2.266 4.188 0.000) 4.762 17.970 ( 1.339 -0.048 0.000) 1.339 20.671 ( -0.243 -0.860 0.000) 0.894 20.690 ( -0.533 -0.080 0.000) 0.539 22.214 ( 0.345 1.935 0.000) 1.966 22.395 ( 1.175 1.528 0.000) 1.927 23.129 ( 7.191 5.307 0.000) 8.937 23.929 ( -1.348 -2.635 0.000) 2.960 24.084 ( -3.792 -6.779 0.000) 7.768 24.448 ( 1.771 -2.778 0.000) 3.294 24.586 ( 0.073 4.579 0.000) 4.580 24.656 ( 1.838 3.930 0.000) 4.339 24.931 ( -1.991 -1.977 0.000) 2.806 25.099 ( 3.644 11.522 0.000) 12.084 25.250 ( -0.845 4.925 0.000) 4.997 25.690 ( 9.975 4.124 0.000) 10.794 26.042 ( -4.669 -4.135 0.000) 6.237 26.134 ( 0.571 1.459 0.000) 1.567 26.410 ( 3.200 -3.341 0.000) 4.626 27.641 ( -13.736 -14.269 0.000) 19.806 ======================= Grid point 13 (9/36) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( -0.237 0.411 0.000) 0.475 1.426 ( -2.273 3.938 0.000) 4.547 1.590 ( -1.437 2.489 0.000) 2.875 1.787 ( -2.359 4.086 0.000) 4.718 1.815 ( -0.854 1.480 0.000) 1.709 2.049 ( 4.067 -7.043 0.000) 8.133 2.383 ( -5.146 8.913 0.000) 10.291 2.524 ( 3.776 -6.539 0.000) 7.551 2.843 ( 4.474 -7.748 0.000) 8.947 2.942 ( -4.499 7.792 0.000) 8.997 3.072 ( -0.176 0.304 0.000) 0.351 3.294 ( -0.366 0.634 0.000) 0.732 3.454 ( -4.057 7.028 0.000) 8.115 3.544 ( 7.336 -12.706 0.000) 14.672 3.646 ( -3.312 5.737 0.000) 6.624 3.813 ( 0.172 -0.298 0.000) 0.344 3.864 ( 0.404 -0.700 0.000) 0.808 3.973 ( -0.552 0.957 0.000) 1.105 4.110 ( 3.954 -6.848 0.000) 7.907 4.149 ( 1.817 -3.146 0.000) 3.633 4.330 ( 2.084 -3.610 0.000) 4.169 4.449 ( -1.239 2.145 0.000) 2.477 4.617 ( 0.363 -0.629 0.000) 0.726 4.637 ( -0.134 0.232 0.000) 0.268 5.003 ( -0.301 0.521 0.000) 0.602 5.065 ( -1.973 3.418 0.000) 3.947 5.261 ( -1.981 3.432 0.000) 3.963 5.281 ( 2.745 -4.755 0.000) 5.491 5.303 ( -2.607 4.516 0.000) 5.214 5.497 ( -0.346 0.600 0.000) 0.692 5.776 ( -1.769 3.063 0.000) 3.537 5.832 ( 2.655 -4.598 0.000) 5.310 6.044 ( 1.142 -1.978 0.000) 2.284 6.421 ( -2.699 4.675 0.000) 5.399 6.487 ( 3.527 -6.110 0.000) 7.055 7.403 ( 4.477 -7.754 0.000) 8.954 7.541 ( -2.830 4.902 0.000) 5.661 7.788 ( -0.572 0.990 0.000) 1.143 7.877 ( -3.243 5.618 0.000) 6.487 8.050 ( 4.040 -6.997 0.000) 8.080 8.107 ( 0.169 -0.293 0.000) 0.339 8.159 ( -0.325 0.563 0.000) 0.650 8.424 ( 0.893 -1.546 0.000) 1.786 8.448 ( -3.903 6.761 0.000) 7.807 8.802 ( -2.073 3.591 0.000) 4.147 9.120 ( 1.851 -3.207 0.000) 3.703 10.502 ( 0.193 -0.334 0.000) 0.386 10.857 ( 4.540 -7.863 0.000) 9.080 10.978 ( -3.105 5.378 0.000) 6.210 11.188 ( -0.920 1.593 0.000) 1.839 11.362 ( -0.487 0.843 0.000) 0.973 11.385 ( -7.368 12.762 0.000) 14.736 11.795 ( 2.126 -3.683 0.000) 4.253 11.850 ( 0.036 -0.062 0.000) 0.072 11.927 ( 0.248 -0.429 0.000) 0.495 11.970 ( 0.524 -0.907 0.000) 1.047 11.983 ( 0.040 -0.070 0.000) 0.081 12.348 ( 2.936 -5.085 0.000) 5.872 12.433 ( -0.141 0.244 0.000) 0.281 12.904 ( -0.236 0.409 0.000) 0.472 14.147 ( 5.427 -9.400 0.000) 10.855 14.638 ( -4.016 6.955 0.000) 8.031 17.308 ( 1.193 -2.067 0.000) 2.387 17.410 ( 0.877 -1.518 0.000) 1.753 17.634 ( -2.568 4.448 0.000) 5.137 17.980 ( 0.195 -0.337 0.000) 0.389 20.664 ( 0.334 -0.578 0.000) 0.668 20.685 ( -0.158 0.274 0.000) 0.316 22.227 ( -0.817 1.414 0.000) 1.633 22.414 ( -0.437 0.757 0.000) 0.874 23.216 ( 0.241 -0.417 0.000) 0.481 23.904 ( 0.696 -1.205 0.000) 1.391 24.016 ( 1.997 -3.458 0.000) 3.993 24.450 ( 1.972 -3.415 0.000) 3.943 24.611 ( -2.321 4.021 0.000) 4.643 24.692 ( -1.367 2.368 0.000) 2.735 24.902 ( 0.452 -0.784 0.000) 0.905 25.200 ( -4.883 8.457 0.000) 9.765 25.267 ( -2.706 4.686 0.000) 5.411 25.809 ( 1.590 -2.754 0.000) 3.180 25.964 ( 1.059 -1.834 0.000) 2.118 26.152 ( -0.050 0.086 0.000) 0.099 26.421 ( 2.361 -4.089 0.000) 4.722 27.439 ( 1.846 -3.198 0.000) 3.692 ======================= Grid point 21 (10/36) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( -5.296 -9.173 0.000) 10.592 1.464 ( -1.503 -2.603 0.000) 3.006 1.485 ( 5.189 8.987 0.000) 10.377 1.739 ( 5.486 9.502 0.000) 10.972 1.942 ( -1.733 -3.002 0.000) 3.466 2.115 ( -4.008 -6.943 0.000) 8.017 2.409 ( 0.956 1.655 0.000) 1.911 2.440 ( 3.736 6.471 0.000) 7.472 2.910 ( 5.608 9.713 0.000) 11.215 2.917 ( -7.002 -12.128 0.000) 14.004 3.086 ( -1.646 -2.851 0.000) 3.292 3.172 ( 3.793 6.570 0.000) 7.587 3.488 ( -6.158 -10.666 0.000) 12.316 3.503 ( 8.999 15.587 0.000) 17.998 3.659 ( 0.595 1.030 0.000) 1.189 3.700 ( 2.055 3.559 0.000) 4.109 3.813 ( 0.790 1.368 0.000) 1.579 3.860 ( 3.497 6.057 0.000) 6.994 3.960 ( -0.834 -1.444 0.000) 1.667 4.121 ( -0.757 -1.311 0.000) 1.513 4.285 ( 5.115 8.859 0.000) 10.230 4.316 ( -0.796 -1.378 0.000) 1.591 4.688 ( -1.489 -2.580 0.000) 2.979 4.713 ( -5.850 -10.133 0.000) 11.701 5.101 ( 0.706 1.222 0.000) 1.411 5.171 ( -2.691 -4.660 0.000) 5.381 5.229 ( 1.145 1.982 0.000) 2.289 5.401 ( -3.909 -6.771 0.000) 7.819 5.425 ( 0.551 0.955 0.000) 1.102 5.642 ( -3.273 -5.668 0.000) 6.545 5.725 ( -3.807 -6.594 0.000) 7.614 5.909 ( -0.700 -1.213 0.000) 1.401 6.037 ( -2.332 -4.039 0.000) 4.664 6.391 ( -2.680 -4.642 0.000) 5.360 6.571 ( -0.606 -1.050 0.000) 1.212 7.351 ( -2.916 -5.051 0.000) 5.832 7.584 ( 0.900 1.558 0.000) 1.799 7.729 ( 2.586 4.478 0.000) 5.171 7.911 ( 0.816 1.414 0.000) 1.633 7.949 ( 0.348 0.602 0.000) 0.696 8.138 ( -1.453 -2.517 0.000) 2.906 8.247 ( -0.879 -1.523 0.000) 1.758 8.389 ( -0.342 -0.593 0.000) 0.684 8.551 ( 1.147 1.986 0.000) 2.293 8.784 ( 3.286 5.691 0.000) 6.571 8.947 ( 3.296 5.708 0.000) 6.591 10.459 ( 1.384 2.396 0.000) 2.767 10.778 ( -1.495 -2.590 0.000) 2.991 10.917 ( 7.625 13.207 0.000) 15.250 11.080 ( 2.382 4.126 0.000) 4.765 11.348 ( 1.919 3.323 0.000) 3.837 11.392 ( 7.504 12.997 0.000) 15.007 11.818 ( -2.949 -5.107 0.000) 5.897 11.879 ( -1.023 -1.772 0.000) 2.046 11.961 ( -1.574 -2.726 0.000) 3.148 11.999 ( -1.802 -3.122 0.000) 3.605 12.008 ( -0.504 -0.873 0.000) 1.008 12.252 ( 0.153 0.265 0.000) 0.306 12.440 ( -0.591 -1.023 0.000) 1.182 12.980 ( -2.497 -4.324 0.000) 4.993 14.184 ( -6.799 -11.776 0.000) 13.598 14.761 ( -0.965 -1.671 0.000) 1.930 17.273 ( -0.273 -0.472 0.000) 0.546 17.400 ( -0.043 -0.075 0.000) 0.086 17.681 ( 1.057 1.830 0.000) 2.113 17.952 ( 0.682 1.181 0.000) 1.364 20.668 ( -0.512 -0.886 0.000) 1.024 20.694 ( -0.224 -0.388 0.000) 0.448 22.223 ( 1.138 1.971 0.000) 2.276 22.393 ( 1.245 2.157 0.000) 2.491 23.089 ( 4.865 8.427 0.000) 9.730 23.926 ( -1.740 -3.014 0.000) 3.481 24.081 ( -4.798 -8.310 0.000) 9.595 24.419 ( -0.700 -1.212 0.000) 1.400 24.607 ( 2.188 3.790 0.000) 4.377 24.661 ( 2.760 4.781 0.000) 5.521 24.940 ( -1.717 -2.975 0.000) 3.435 25.135 ( 7.346 12.723 0.000) 14.692 25.298 ( 2.917 5.052 0.000) 5.833 25.607 ( 4.236 7.338 0.000) 8.473 26.059 ( -2.098 -3.633 0.000) 4.195 26.152 ( -1.159 -2.007 0.000) 2.317 26.346 ( -0.459 -0.795 0.000) 0.918 27.691 ( -11.192 -19.385 0.000) 22.384 ======================= Grid point 22 (11/36) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( -2.638 -3.141 0.000) 4.102 1.503 ( 1.148 7.043 0.000) 7.136 1.623 ( 2.091 4.851 0.000) 5.282 1.803 ( 0.651 -1.870 0.000) 1.981 1.879 ( -3.167 -1.146 0.000) 3.368 1.962 ( -3.495 -6.191 0.000) 7.109 2.458 ( 1.981 1.247 0.000) 2.341 2.555 ( -2.110 11.294 0.000) 11.489 2.728 ( -1.533 -8.752 0.000) 8.885 3.061 ( 1.957 -1.917 0.000) 2.739 3.072 ( 1.157 10.832 0.000) 10.894 3.256 ( 1.248 -9.700 0.000) 9.780 3.326 ( 2.156 -2.778 0.000) 3.517 3.535 ( -4.209 -4.785 0.000) 6.373 3.778 ( 2.416 1.450 0.000) 2.818 3.779 ( -0.553 11.014 0.000) 11.028 3.891 ( -1.726 -0.050 0.000) 1.726 3.951 ( 9.713 4.996 0.000) 10.923 3.981 ( 1.765 2.841 0.000) 3.345 4.102 ( 0.272 -1.819 0.000) 1.840 4.257 ( -0.335 -5.990 0.000) 6.000 4.501 ( -5.595 -9.402 0.000) 10.941 4.551 ( 9.652 11.411 0.000) 14.945 4.628 ( -0.982 -2.843 0.000) 3.008 5.049 ( -5.997 -6.017 0.000) 8.495 5.137 ( -0.592 3.981 0.000) 4.025 5.220 ( -4.116 -8.943 0.000) 9.845 5.301 ( 1.996 5.595 0.000) 5.940 5.408 ( -3.722 1.329 0.000) 3.952 5.524 ( -2.229 -0.405 0.000) 2.265 5.716 ( 2.910 -3.598 0.000) 4.628 5.876 ( -3.389 2.823 0.000) 4.410 5.999 ( 1.255 -3.095 0.000) 3.340 6.326 ( 1.756 -6.663 0.000) 6.890 6.561 ( -2.648 4.145 0.000) 4.918 7.277 ( 1.063 -5.998 0.000) 6.092 7.583 ( -0.119 -0.986 0.000) 0.993 7.779 ( 0.801 0.104 0.000) 0.808 7.976 ( 0.693 6.625 0.000) 6.662 7.982 ( 1.121 1.309 0.000) 1.723 8.108 ( -0.364 -0.310 0.000) 0.479 8.196 ( -3.489 -0.211 0.000) 3.496 8.375 ( 1.388 -3.374 0.000) 3.648 8.538 ( -2.099 1.023 0.000) 2.335 8.864 ( 0.109 4.167 0.000) 4.169 9.055 ( 3.438 1.232 0.000) 3.652 10.492 ( 0.790 0.500 0.000) 0.935 10.743 ( 1.313 -4.161 0.000) 4.364 11.079 ( -0.409 7.991 0.000) 8.001 11.199 ( 3.745 4.452 0.000) 5.817 11.380 ( -0.270 1.269 0.000) 1.298 11.600 ( -0.294 14.428 0.000) 14.431 11.729 ( -0.421 -5.311 0.000) 5.328 11.850 ( -0.557 -0.957 0.000) 1.108 11.918 ( -0.555 -1.719 0.000) 1.807 11.960 ( -0.491 -1.202 0.000) 1.299 11.980 ( -0.833 -1.924 0.000) 2.097 12.237 ( 2.069 -5.521 0.000) 5.896 12.434 ( 0.074 0.044 0.000) 0.086 12.917 ( -1.359 -1.205 0.000) 1.817 14.005 ( -0.698 -9.601 0.000) 9.626 14.749 ( -1.974 3.302 0.000) 3.847 17.267 ( 0.759 -1.556 0.000) 1.731 17.394 ( 0.008 -0.622 0.000) 0.622 17.705 ( -0.901 2.913 0.000) 3.049 17.973 ( 0.585 0.353 0.000) 0.684 20.656 ( -0.066 -0.598 0.000) 0.601 20.689 ( -0.152 -0.036 0.000) 0.157 22.251 ( 0.022 1.587 0.000) 1.587 22.430 ( 0.362 1.822 0.000) 1.858 23.197 ( 2.101 1.731 0.000) 2.722 23.886 ( -0.303 -1.512 0.000) 1.542 23.959 ( -0.987 -5.326 0.000) 5.417 24.402 ( 0.502 -1.768 0.000) 1.838 24.668 ( 0.253 3.631 0.000) 3.640 24.731 ( 0.462 3.294 0.000) 3.326 24.888 ( -0.781 -2.250 0.000) 2.381 25.363 ( 1.422 14.856 0.000) 14.923 25.374 ( -1.481 7.093 0.000) 7.246 25.722 ( 4.697 -0.866 0.000) 4.776 25.923 ( -2.770 -8.720 0.000) 9.149 26.151 ( 0.275 0.427 0.000) 0.508 26.340 ( 1.678 -2.958 0.000) 3.401 27.404 ( -4.508 -9.139 0.000) 10.190 ======================= Grid point 31 (12/36) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-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| 1.065 ( -0.000 -0.000 0.000) 0.000 1.623 ( -0.000 -0.000 0.000) 0.000 1.663 ( 0.000 0.000 0.000) 0.000 1.763 ( -0.000 -0.000 0.000) 0.000 1.852 ( -0.000 -0.000 0.000) 0.000 1.888 ( -0.000 -0.000 0.000) 0.000 2.482 ( -0.000 -0.000 0.000) 0.000 2.638 ( -0.000 -0.000 0.000) 0.000 2.724 ( 0.000 0.000 0.000) 0.000 3.036 ( -0.000 -0.000 0.000) 0.000 3.051 ( 0.000 0.000 0.000) 0.000 3.274 ( -0.000 -0.000 0.000) 0.000 3.352 ( -0.000 -0.000 0.000) 0.000 3.376 ( 0.000 0.000 0.000) 0.000 3.798 ( -0.000 -0.000 0.000) 0.000 3.882 ( -0.000 -0.000 0.000) 0.000 3.943 ( -0.000 -0.000 0.000) 0.000 4.003 ( -0.000 -0.000 0.000) 0.000 4.028 ( -0.000 -0.000 0.000) 0.000 4.090 ( -0.000 -0.000 0.000) 0.000 4.166 ( -0.000 -0.000 0.000) 0.000 4.347 ( -0.000 -0.000 0.000) 0.000 4.596 ( -0.000 -0.000 0.000) 0.000 4.806 ( -0.000 -0.000 0.000) 0.000 4.876 ( 0.000 0.000 0.000) 0.000 5.124 ( 0.000 0.000 0.000) 0.000 5.182 ( -0.000 -0.000 0.000) 0.000 5.388 ( -0.000 -0.000 0.000) 0.000 5.399 ( 0.000 0.000 0.000) 0.000 5.525 ( -0.000 -0.000 0.000) 0.000 5.681 ( -0.000 -0.000 0.000) 0.000 5.937 ( -0.000 -0.000 0.000) 0.000 5.938 ( 0.000 0.000 0.000) 0.000 6.256 ( -0.000 -0.000 0.000) 0.000 6.608 ( -0.000 -0.000 0.000) 0.000 7.213 ( -0.000 -0.000 0.000) 0.000 7.557 ( -0.000 -0.000 0.000) 0.000 7.776 ( -0.000 -0.000 0.000) 0.000 8.013 ( -0.000 -0.000 0.000) 0.000 8.045 ( -0.000 -0.000 0.000) 0.000 8.131 ( -0.000 -0.000 0.000) 0.000 8.190 ( -0.000 -0.000 0.000) 0.000 8.321 ( -0.000 -0.000 0.000) 0.000 8.536 ( -0.000 -0.000 0.000) 0.000 8.905 ( -0.000 -0.000 0.000) 0.000 9.075 ( -0.000 -0.000 0.000) 0.000 10.496 ( -0.000 -0.000 0.000) 0.000 10.701 ( -0.000 -0.000 0.000) 0.000 11.160 ( -0.000 -0.000 0.000) 0.000 11.255 ( -0.000 -0.000 0.000) 0.000 11.392 ( -0.000 -0.000 0.000) 0.000 11.669 ( -0.000 -0.000 0.000) 0.000 11.805 ( -0.000 -0.000 0.000) 0.000 11.839 ( -0.000 -0.000 0.000) 0.000 11.898 ( -0.000 -0.000 0.000) 0.000 11.913 ( -0.000 -0.000 0.000) 0.000 11.949 ( -0.000 -0.000 0.000) 0.000 12.167 ( -0.000 -0.000 0.000) 0.000 12.434 ( -0.000 -0.000 0.000) 0.000 12.907 ( -0.000 -0.000 0.000) 0.000 13.904 ( -0.000 -0.000 0.000) 0.000 14.785 ( -0.000 -0.000 0.000) 0.000 17.250 ( -0.000 -0.000 0.000) 0.000 17.387 ( -0.000 -0.000 0.000) 0.000 17.734 ( -0.000 -0.000 0.000) 0.000 17.978 ( -0.000 -0.000 0.000) 0.000 20.650 ( -0.000 -0.000 0.000) 0.000 20.688 ( -0.000 -0.000 0.000) 0.000 22.268 ( -0.000 -0.000 0.000) 0.000 22.451 ( -0.000 -0.000 0.000) 0.000 23.210 ( -0.000 -0.000 0.000) 0.000 23.872 ( -0.000 -0.000 0.000) 0.000 23.904 ( -0.000 -0.000 0.000) 0.000 24.385 ( -0.000 -0.000 0.000) 0.000 24.709 ( -0.000 -0.000 0.000) 0.000 24.766 ( -0.000 -0.000 0.000) 0.000 24.861 ( -0.000 -0.000 0.000) 0.000 25.466 ( -0.000 -0.000 0.000) 0.000 25.594 ( -0.000 -0.000 0.000) 0.000 25.694 ( -0.000 -0.000 0.000) 0.000 25.754 ( -0.000 -0.000 0.000) 0.000 26.155 ( -0.000 -0.000 0.000) 0.000 26.311 ( -0.000 -0.000 0.000) 0.000 27.312 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 91 (13/36) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-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| 0.576 ( 0.000 0.000 28.729) 28.729 0.576 ( 0.000 0.000 28.729) 28.729 1.135 ( 0.000 0.000 53.922) 53.922 2.169 ( 0.000 0.000 -3.433) 3.433 2.169 ( 0.000 0.000 -3.433) 3.433 2.232 ( 0.000 0.000 3.650) 3.650 2.302 ( 0.000 0.000 -0.856) 0.856 2.302 ( 0.000 0.000 -0.856) 0.856 2.507 ( -0.000 0.000 -1.308) 1.308 2.850 ( 0.000 0.000 4.229) 4.229 2.958 ( 0.000 0.000 -8.303) 8.303 2.958 ( 0.000 0.000 -8.303) 8.303 3.309 ( 0.000 0.000 9.202) 9.202 3.309 ( 0.000 0.000 9.202) 9.202 3.388 ( 0.000 0.000 -7.647) 7.647 3.832 ( 0.000 0.000 -2.083) 2.083 3.832 ( 0.000 0.000 -2.083) 2.083 3.952 ( 0.000 0.000 -30.686) 30.686 3.996 ( 0.000 0.000 -4.786) 4.786 3.996 ( 0.000 0.000 -4.786) 4.786 4.302 ( -0.000 0.000 2.387) 2.387 4.302 ( 0.000 0.000 2.387) 2.387 4.988 ( 0.000 0.000 10.448) 10.448 5.032 ( -0.000 0.000 1.436) 1.436 5.032 ( 0.000 0.000 1.436) 1.436 5.212 ( 0.000 -0.000 1.434) 1.434 5.212 ( 0.000 0.000 1.434) 1.434 5.517 ( 0.000 0.000 -5.064) 5.064 6.051 ( 0.000 0.000 5.088) 5.088 6.051 ( 0.000 0.000 5.088) 5.088 6.097 ( 0.000 0.000 11.225) 11.225 6.552 ( 0.000 0.000 -4.452) 4.452 6.552 ( 0.000 0.000 -4.452) 4.452 6.656 ( 0.000 0.000 -2.438) 2.438 7.347 ( 0.000 -0.000 0.153) 0.153 7.384 ( 0.000 0.000 -0.134) 0.134 7.601 ( 0.000 0.000 -4.148) 4.148 7.601 ( 0.000 0.000 -4.148) 4.148 7.609 ( 0.000 0.000 -3.466) 3.466 7.609 ( 0.000 0.000 -3.466) 3.466 8.284 ( 0.000 0.000 4.037) 4.037 8.284 ( 0.000 0.000 4.037) 4.037 8.286 ( 0.000 0.000 0.335) 0.335 8.353 ( 0.000 0.000 -1.181) 1.181 8.401 ( 0.000 0.000 1.859) 1.859 8.401 ( 0.000 0.000 1.859) 1.859 10.086 ( 0.000 0.000 2.562) 2.562 10.086 ( 0.000 0.000 2.562) 2.562 10.561 ( -0.000 0.000 -11.895) 11.895 10.561 ( -0.000 0.000 -11.895) 11.895 11.177 ( 0.000 0.000 15.254) 15.254 11.177 ( 0.000 0.000 15.254) 15.254 11.912 ( 0.000 0.000 0.003) 0.003 11.919 ( 0.000 0.000 -0.210) 0.210 11.980 ( 0.000 0.000 -6.854) 6.854 11.980 ( -0.000 0.000 -6.854) 6.854 12.156 ( 0.000 -0.000 1.271) 1.271 12.282 ( 0.000 0.000 -1.794) 1.794 12.666 ( 0.000 -0.000 5.864) 5.864 13.197 ( 0.000 0.000 -6.429) 6.429 14.898 ( 0.000 0.000 3.691) 3.691 15.167 ( 0.000 0.000 -2.497) 2.497 17.281 ( 0.000 0.000 3.871) 3.871 17.281 ( 0.000 0.000 3.871) 3.871 17.618 ( 0.000 0.000 -3.605) 3.605 17.618 ( 0.000 0.000 -3.605) 3.605 20.730 ( 0.000 0.000 0.059) 0.059 20.735 ( 0.000 0.000 -0.057) 0.057 22.099 ( 0.000 0.000 2.501) 2.501 22.099 ( 0.000 -0.000 2.501) 2.501 22.339 ( 0.000 0.000 -2.846) 2.846 22.339 ( 0.000 0.000 -2.846) 2.846 24.375 ( 0.000 0.000 0.522) 0.522 24.375 ( 0.000 -0.000 0.522) 0.522 24.485 ( 0.000 0.000 1.978) 1.978 24.485 ( 0.000 0.000 1.978) 1.978 24.695 ( 0.000 0.000 1.783) 1.783 24.695 ( 0.000 0.000 1.783) 1.783 25.035 ( 0.000 0.000 -3.644) 3.644 25.035 ( 0.000 0.000 -3.644) 3.644 25.879 ( 0.000 0.000 4.237) 4.237 26.269 ( 0.000 0.000 -4.384) 4.384 28.853 ( 0.000 0.000 1.774) 1.774 29.005 ( -0.000 -0.000 -1.586) 1.586 ======================= Grid point 92 (14/36) ======================= q-point: ( 0.11 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 16.489 9.520 19.121) 26.984 0.817 ( 17.705 10.222 17.998) 27.238 1.463 ( 25.033 14.453 38.003) 47.747 2.062 ( -9.580 -5.531 -10.697) 15.388 2.070 ( -12.459 -7.193 -4.355) 15.031 2.154 ( -4.784 -2.762 9.054) 10.606 2.223 ( -0.006 -0.004 4.204) 4.204 2.340 ( 3.782 2.183 6.568) 7.887 2.503 ( -0.895 -0.517 -1.789) 2.066 2.852 ( 2.564 1.480 5.537) 6.279 3.001 ( 2.800 1.617 -10.381) 10.873 3.017 ( 4.578 2.643 -8.114) 9.684 3.361 ( 3.489 2.015 6.122) 7.329 3.367 ( 4.841 2.795 6.255) 8.389 3.378 ( -0.440 -0.254 -5.484) 5.508 3.794 ( -4.632 -2.675 -9.641) 11.026 3.832 ( -3.460 -1.998 -8.275) 9.189 3.908 ( 0.456 0.263 -12.484) 12.495 4.014 ( 0.760 0.439 -2.495) 2.645 4.061 ( 3.183 1.838 -7.498) 8.350 4.306 ( -0.187 -0.108 1.990) 2.001 4.365 ( 1.396 0.806 3.413) 3.774 4.843 ( -6.818 -3.936 5.203) 9.436 5.038 ( 0.049 0.028 -1.335) 1.336 5.099 ( 0.814 0.470 1.178) 1.507 5.167 ( -1.945 -1.123 -0.335) 2.271 5.269 ( 4.275 2.468 3.837) 6.253 5.556 ( 1.550 0.895 -3.123) 3.599 5.902 ( -10.759 -6.212 6.966) 14.244 5.988 ( -14.755 -8.519 13.329) 21.632 6.086 ( -9.718 -5.611 12.066) 16.477 6.099 ( -1.044 -0.603 6.644) 6.753 6.535 ( -1.281 -0.740 -4.247) 4.497 6.538 ( -10.846 -6.262 -5.789) 13.797 7.119 ( -15.103 -8.720 -1.040) 17.470 7.281 ( -1.443 -0.833 -7.433) 7.618 7.582 ( -2.065 -1.192 -1.823) 3.002 7.600 ( -0.536 -0.310 -3.206) 3.266 7.811 ( 10.368 5.986 -1.846) 12.113 7.826 ( 12.644 7.300 -1.971) 14.733 8.060 ( -3.274 -1.890 6.488) 7.509 8.290 ( -0.160 -0.092 3.417) 3.422 8.298 ( -0.814 -0.470 2.183) 2.377 8.348 ( 1.624 0.938 0.308) 1.900 8.456 ( 4.159 2.401 1.102) 4.928 8.691 ( 6.768 3.908 -7.342) 10.723 10.176 ( 7.679 4.433 2.711) 9.272 10.243 ( 7.030 4.059 -5.138) 9.607 10.603 ( 3.614 2.086 -11.334) 12.077 10.645 ( 6.795 3.923 -10.775) 13.329 11.212 ( 2.714 1.567 14.995) 15.319 11.216 ( 2.590 1.495 14.655) 14.957 11.911 ( -0.191 -0.110 -1.076) 1.099 11.917 ( 0.319 0.184 -0.012) 0.368 12.007 ( 2.401 1.386 -6.873) 7.411 12.019 ( 1.398 0.807 -4.491) 4.773 12.133 ( -1.908 -1.102 1.174) 2.497 12.247 ( -3.027 -1.748 -1.520) 3.812 12.606 ( -3.391 -1.958 6.744) 7.798 13.163 ( -3.020 -1.744 -6.642) 7.501 14.806 ( -7.448 -4.300 3.832) 9.415 15.087 ( -6.120 -3.533 -3.190) 7.753 17.296 ( 1.257 0.726 3.938) 4.197 17.360 ( 2.179 1.258 -0.309) 2.535 17.607 ( -0.915 -0.528 -3.295) 3.460 17.710 ( 5.912 3.413 -8.666) 11.032 20.721 ( -0.703 -0.406 0.067) 0.814 20.728 ( -0.577 -0.333 -0.122) 0.677 22.142 ( 1.185 0.684 1.441) 1.987 22.236 ( 8.066 4.657 2.419) 9.623 22.387 ( 7.215 4.166 -0.877) 8.377 23.162 ( 45.625 26.342 -44.300) 68.834 24.376 ( 0.350 0.202 -1.963) 2.004 24.392 ( 1.012 0.584 0.203) 1.186 24.484 ( 0.128 0.074 1.960) 1.966 24.490 ( 0.453 0.261 0.948) 1.082 24.638 ( -4.389 -2.534 3.728) 6.292 24.762 ( 5.831 3.366 0.554) 6.755 25.045 ( 0.824 0.476 -4.054) 4.164 25.093 ( 5.169 2.984 -4.249) 7.327 25.930 ( 4.093 2.363 4.067) 6.235 26.285 ( 1.269 0.733 -3.865) 4.133 27.962 ( -51.220 -29.572 48.398) 76.422 28.823 ( -15.535 -8.969 -3.241) 18.229 ======================= Grid point 93 (15/36) ======================= q-point: ( 0.22 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 17.625 10.176 9.285) 22.370 1.240 ( 18.297 10.564 14.991) 25.906 1.744 ( -13.714 -7.918 7.203) 17.397 1.815 ( -10.737 -6.199 -8.673) 15.130 2.044 ( -1.836 -1.060 4.222) 4.724 2.086 ( 20.649 11.922 11.110) 26.305 2.226 ( 0.051 0.029 7.032) 7.032 2.449 ( 5.255 3.034 3.345) 6.929 2.477 ( 0.858 0.495 4.088) 4.207 2.964 ( 6.880 3.972 1.734) 8.131 3.035 ( -0.580 -0.335 -10.802) 10.823 3.137 ( 5.305 3.063 -6.679) 9.063 3.368 ( 0.167 0.097 -1.500) 1.512 3.423 ( 0.497 0.287 -1.949) 2.032 3.485 ( 3.985 2.300 -2.162) 5.084 3.708 ( -1.159 -0.669 -9.785) 9.876 3.728 ( -3.230 -1.865 -2.346) 4.406 3.904 ( -2.353 -1.359 -1.673) 3.191 4.002 ( -1.939 -1.120 1.945) 2.966 4.146 ( 4.255 2.457 -3.976) 6.321 4.289 ( -0.395 -0.228 2.212) 2.258 4.314 ( -3.624 -2.092 8.599) 9.563 4.726 ( -3.557 -2.053 2.435) 4.774 5.014 ( -3.613 -2.086 -4.494) 6.132 5.087 ( -1.440 -0.831 -3.943) 4.279 5.127 ( -1.847 -1.067 -1.704) 2.730 5.336 ( 0.596 0.344 6.454) 6.490 5.515 ( -5.661 -3.268 5.320) 8.428 5.659 ( -8.912 -5.146 2.715) 10.643 5.717 ( -4.865 -2.809 4.065) 6.934 6.020 ( -2.360 -1.363 2.920) 3.994 6.038 ( -4.625 -2.670 5.652) 7.776 6.290 ( -9.650 -5.571 -1.675) 11.268 6.506 ( -1.096 -0.633 -3.529) 3.749 6.810 ( -11.494 -6.636 1.731) 13.384 7.291 ( 1.816 1.048 -10.141) 10.356 7.525 ( -2.502 -1.444 1.125) 3.100 7.597 ( 0.531 0.307 -2.985) 3.047 7.935 ( -0.726 -0.419 0.924) 1.248 7.991 ( 5.616 3.242 -1.510) 6.658 8.175 ( 8.216 4.743 0.028) 9.487 8.246 ( -3.104 -1.792 -1.554) 3.907 8.272 ( -1.020 -0.589 3.325) 3.527 8.404 ( 2.424 1.400 3.026) 4.122 8.573 ( 5.803 3.350 0.155) 6.702 8.798 ( 4.878 2.816 -5.650) 7.978 10.359 ( 4.192 2.420 -2.444) 5.423 10.403 ( 11.690 6.749 2.136) 13.667 10.710 ( 5.644 3.259 -9.311) 11.366 10.832 ( 9.353 5.400 -7.654) 13.237 11.275 ( 2.343 1.353 13.451) 13.720 11.281 ( 3.135 1.810 12.528) 13.041 11.905 ( -0.630 -0.364 -1.005) 1.241 11.916 ( -0.680 -0.393 -0.281) 0.834 12.025 ( -0.501 -0.289 -1.371) 1.488 12.059 ( -1.517 -0.876 -1.554) 2.341 12.105 ( 3.158 1.823 -4.021) 5.428 12.156 ( -4.782 -2.761 -0.787) 5.578 12.539 ( -2.725 -1.574 4.434) 5.437 13.069 ( -5.150 -2.973 -7.010) 9.193 14.609 ( -9.063 -5.233 4.272) 11.303 14.912 ( -9.143 -5.279 -3.330) 11.070 17.332 ( 1.714 0.989 4.139) 4.588 17.384 ( 0.862 0.498 0.667) 1.199 17.583 ( -1.078 -0.623 -2.512) 2.803 17.821 ( 3.854 2.225 -8.370) 9.479 20.703 ( -0.867 -0.501 0.078) 1.004 20.711 ( -0.845 -0.488 -0.156) 0.988 22.170 ( 1.437 0.829 1.508) 2.242 22.317 ( 1.678 0.969 -1.265) 2.314 22.726 ( 18.497 10.679 6.459) 22.314 23.814 ( 13.299 7.678 -24.798) 29.168 24.353 ( -5.712 -3.298 -1.436) 6.750 24.424 ( 4.673 2.698 -13.635) 14.664 24.500 ( 1.436 0.829 2.589) 3.074 24.518 ( 2.405 1.388 0.622) 2.846 24.571 ( -0.319 -0.184 6.626) 6.637 24.939 ( 9.072 5.238 -0.694) 10.498 25.073 ( 1.798 1.038 -5.180) 5.580 25.261 ( 9.422 5.440 -5.464) 12.175 26.039 ( 5.203 3.004 4.003) 7.219 26.314 ( 0.963 0.556 -2.210) 2.474 27.055 ( -29.954 -17.294 43.080) 55.246 28.361 ( -24.139 -13.936 -6.730) 28.674 ======================= Grid point 94 (16/36) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( -11.021 -6.363 9.894) 16.120 1.478 ( 2.668 1.541 -1.935) 3.639 1.600 ( 12.024 6.942 17.980) 22.717 1.690 ( 3.978 2.297 5.805) 7.403 1.929 ( -4.867 -2.810 5.842) 8.106 2.222 ( -0.242 -0.140 6.344) 6.350 2.281 ( -1.603 -0.926 -0.683) 1.974 2.550 ( 3.377 1.950 -0.930) 4.009 2.767 ( 18.794 10.851 2.194) 21.812 2.980 ( -3.165 -1.828 -6.203) 7.200 3.085 ( -0.101 -0.058 -4.603) 4.605 3.224 ( 4.534 2.618 2.965) 6.016 3.321 ( -5.670 -3.274 5.674) 8.664 3.436 ( 2.308 1.332 -9.652) 10.013 3.583 ( 8.579 4.953 -4.633) 10.936 3.718 ( -0.498 -0.288 -2.455) 2.522 3.745 ( 2.721 1.571 -5.522) 6.353 3.832 ( -1.943 -1.122 -3.401) 4.075 3.939 ( -2.865 -1.654 5.642) 6.541 4.218 ( 2.958 1.708 -9.947) 10.517 4.273 ( -0.055 -0.032 6.504) 6.504 4.339 ( 4.203 2.427 2.609) 5.510 4.664 ( -2.476 -1.430 1.620) 3.287 4.837 ( -11.347 -6.551 -4.984) 14.018 5.047 ( -1.735 -1.002 -6.567) 6.866 5.096 ( -1.282 -0.740 -0.923) 1.744 5.294 ( -3.433 -1.982 6.047) 7.230 5.375 ( -5.637 -3.255 2.605) 7.011 5.531 ( -3.525 -2.035 3.289) 5.234 5.648 ( -2.846 -1.643 5.071) 6.043 5.907 ( -6.029 -3.481 4.948) 8.541 5.962 ( -2.620 -1.513 0.428) 3.056 6.139 ( -3.780 -2.183 0.851) 4.447 6.493 ( -0.054 -0.031 -0.161) 0.173 6.621 ( -5.489 -3.169 4.841) 7.975 7.335 ( 1.376 0.795 -8.889) 9.030 7.497 ( 0.614 0.354 1.970) 2.094 7.628 ( 2.131 1.230 -3.686) 4.432 7.911 ( -1.171 -0.676 0.819) 1.580 8.071 ( 1.672 0.965 -3.250) 3.780 8.171 ( -3.230 -1.865 -2.051) 4.257 8.192 ( -2.949 -1.702 -0.548) 3.449 8.323 ( 2.330 1.345 1.872) 3.278 8.447 ( 1.422 0.821 2.327) 2.848 8.695 ( 4.707 2.718 0.829) 5.498 8.937 ( 6.800 3.926 -6.326) 10.083 10.447 ( 3.644 2.104 0.230) 4.214 10.647 ( 8.629 4.982 -2.269) 10.219 10.861 ( 8.298 4.791 -3.246) 10.116 11.041 ( 8.678 5.011 -4.368) 10.932 11.299 ( -0.475 -0.274 10.490) 10.504 11.350 ( 2.740 1.582 8.468) 9.040 11.874 ( -2.072 -1.196 -1.018) 2.600 11.884 ( -1.960 -1.132 -0.569) 2.334 11.990 ( -3.169 -1.830 0.149) 3.663 12.013 ( -0.491 -0.284 0.354) 0.669 12.054 ( -3.693 -2.132 0.073) 4.265 12.222 ( 5.812 3.355 -5.525) 8.693 12.479 ( -2.571 -1.485 2.561) 3.921 12.943 ( -5.699 -3.290 -7.145) 9.714 14.433 ( -6.249 -3.608 4.610) 8.562 14.703 ( -8.722 -5.036 -2.044) 10.277 17.362 ( 0.781 0.451 4.016) 4.115 17.410 ( 1.366 0.789 0.663) 1.711 17.568 ( -0.130 -0.075 -1.258) 1.267 17.885 ( 1.901 1.097 -7.179) 7.507 20.685 ( -0.670 -0.387 0.057) 0.776 20.692 ( -0.760 -0.439 -0.134) 0.887 22.203 ( 1.350 0.779 1.551) 2.199 22.354 ( 1.611 0.930 -1.649) 2.485 23.103 ( 13.881 8.014 9.662) 18.715 23.922 ( -0.001 -0.001 -5.626) 5.626 24.193 ( -7.076 -4.085 -0.237) 8.174 24.533 ( 2.717 1.569 -3.042) 4.370 24.559 ( 0.997 0.576 4.668) 4.808 24.562 ( 4.586 2.648 -12.204) 13.304 24.616 ( 3.358 1.939 2.146) 4.431 25.082 ( 2.421 1.398 -4.087) 4.952 25.178 ( 8.315 4.801 1.249) 9.682 25.494 ( 10.580 6.108 -6.996) 14.078 26.150 ( 4.555 2.630 4.734) 7.076 26.288 ( -5.242 -3.026 5.970) 8.502 26.574 ( -12.326 -7.117 18.076) 23.007 27.810 ( -23.275 -13.438 -9.943) 28.656 ======================= Grid point 95 (17/36) ======================= q-point: ( 0.44 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( -4.866 -2.809 11.488) 12.788 1.448 ( -1.320 -0.762 2.354) 2.804 1.792 ( 4.623 2.669 18.315) 19.077 1.835 ( 4.131 2.385 7.652) 9.017 1.850 ( -1.970 -1.137 11.281) 11.508 2.223 ( 0.319 0.184 4.733) 4.747 2.235 ( -1.423 -0.821 -1.262) 2.071 2.596 ( 0.876 0.506 -3.709) 3.844 2.946 ( 0.470 0.271 0.451) 0.706 2.951 ( -2.147 -1.240 8.640) 8.989 3.155 ( 8.883 5.129 -8.590) 13.379 3.165 ( -6.158 -3.556 5.347) 8.897 3.312 ( 0.964 0.557 -0.760) 1.348 3.493 ( 1.886 1.089 -7.452) 7.763 3.683 ( -1.159 -0.669 -2.928) 3.219 3.729 ( 0.413 0.238 -11.860) 11.870 3.816 ( -0.478 -0.276 -6.213) 6.237 3.843 ( 2.786 1.608 -3.268) 4.586 3.959 ( 8.482 4.897 -0.466) 9.805 4.273 ( -1.117 -0.645 0.844) 1.541 4.297 ( 2.667 1.540 -7.517) 8.123 4.434 ( 3.860 2.228 -5.865) 7.366 4.568 ( -9.986 -5.766 0.888) 11.565 4.606 ( -2.492 -1.439 -3.209) 4.311 5.021 ( -0.611 -0.352 -4.248) 4.306 5.071 ( -0.698 -0.403 0.893) 1.203 5.212 ( -2.882 -1.664 7.063) 7.808 5.282 ( -2.375 -1.371 2.317) 3.590 5.475 ( -1.278 -0.738 6.422) 6.590 5.595 ( -1.356 -0.783 6.741) 6.921 5.811 ( -2.119 -1.223 4.883) 5.461 5.913 ( -1.374 -0.793 0.961) 1.854 6.096 ( -0.669 -0.386 2.351) 2.475 6.499 ( 0.397 0.229 9.468) 9.480 6.544 ( -1.711 -0.988 -0.156) 1.982 7.346 ( 0.044 0.026 -7.733) 7.733 7.538 ( 1.879 1.085 0.916) 2.356 7.676 ( 1.588 0.917 -4.706) 5.051 7.883 ( -1.094 -0.631 1.524) 1.979 8.067 ( -1.273 -0.735 -4.664) 4.890 8.131 ( -0.313 -0.181 -2.061) 2.093 8.136 ( -1.521 -0.878 -1.296) 2.183 8.344 ( 0.166 0.096 1.251) 1.265 8.469 ( 0.475 0.274 1.610) 1.701 8.770 ( 1.770 1.022 1.630) 2.614 9.056 ( 2.983 1.722 -6.863) 7.679 10.511 ( 1.678 0.969 1.333) 2.352 10.764 ( 2.242 1.294 -6.727) 7.207 11.071 ( 9.116 5.263 3.426) 11.070 11.191 ( 3.889 2.245 -1.235) 4.657 11.241 ( -4.850 -2.800 6.999) 8.964 11.391 ( 0.785 0.453 4.520) 4.610 11.830 ( -1.253 -0.724 -1.330) 1.966 11.844 ( -1.192 -0.688 -0.497) 1.464 11.936 ( -1.385 -0.799 -0.053) 1.600 11.985 ( -1.285 -0.742 -0.255) 1.505 12.021 ( -0.005 -0.003 2.690) 2.690 12.333 ( 3.213 1.855 -5.319) 6.485 12.433 ( -1.276 -0.737 1.097) 1.837 12.836 ( -3.110 -1.796 -7.119) 7.973 14.338 ( -2.125 -1.227 4.627) 5.238 14.556 ( -3.676 -2.122 -0.765) 4.313 17.369 ( 0.045 0.026 3.570) 3.571 17.436 ( 0.720 0.416 0.347) 0.901 17.572 ( 0.234 0.135 -0.083) 0.282 17.911 ( 0.511 0.295 -6.480) 6.507 20.674 ( -0.250 -0.144 0.026) 0.290 20.680 ( -0.305 -0.176 -0.113) 0.370 22.226 ( 0.563 0.325 1.617) 1.743 22.383 ( 0.801 0.463 -1.809) 2.032 23.317 ( 4.901 2.829 11.209) 12.556 23.904 ( -0.757 -0.437 -1.931) 2.120 24.074 ( -2.936 -1.695 0.522) 3.431 24.574 ( 0.342 0.197 4.783) 4.799 24.576 ( 1.185 0.684 3.619) 3.870 24.633 ( 1.450 0.837 -15.603) 15.692 24.677 ( 1.569 0.906 1.709) 2.490 25.114 ( 0.731 0.422 -6.746) 6.799 25.350 ( 5.409 3.123 9.087) 11.027 25.686 ( 5.234 3.022 -8.491) 10.422 26.100 ( -7.062 -4.077 11.446) 14.054 26.236 ( 2.631 1.519 6.535) 7.207 26.466 ( -0.844 -0.487 0.728) 1.216 27.400 ( -11.012 -6.358 -12.374) 17.743 ======================= Grid point 101 (18/36) ======================= q-point: ( 0.11 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 10.300 17.839 10.452) 23.099 1.133 ( 11.229 19.450 14.622) 26.800 1.834 ( -5.352 -9.271 6.517) 12.532 1.879 ( -6.629 -11.481 -6.487) 14.759 1.916 ( 12.332 21.360 17.792) 30.412 2.090 ( -1.719 -2.977 -0.012) 3.438 2.212 ( -0.666 -1.154 7.403) 7.522 2.428 ( 3.702 6.412 5.549) 9.252 2.487 ( -0.240 -0.415 0.810) 0.942 2.902 ( 1.797 3.112 0.988) 3.727 3.059 ( 1.796 3.111 -3.301) 4.879 3.096 ( 3.127 5.416 -13.606) 14.974 3.358 ( -0.899 -1.558 -0.634) 1.907 3.404 ( 1.259 2.181 -0.947) 2.691 3.467 ( 2.661 4.609 -0.448) 5.341 3.676 ( -2.614 -4.527 -6.561) 8.388 3.786 ( -1.813 -3.140 -8.272) 9.032 3.939 ( 0.902 1.562 -4.080) 4.461 4.007 ( -1.029 -1.782 -0.308) 2.080 4.126 ( 2.351 4.072 -1.024) 4.812 4.305 ( -2.517 -4.359 4.494) 6.747 4.325 ( -0.059 -0.102 3.901) 3.903 4.721 ( -3.802 -6.586 1.831) 7.822 5.059 ( -2.512 -4.351 0.289) 5.032 5.094 ( 0.720 1.248 -3.811) 4.074 5.118 ( -0.354 -0.614 -1.854) 1.985 5.335 ( 1.211 2.098 4.209) 4.857 5.549 ( -1.852 -3.207 4.174) 5.580 5.716 ( -6.715 -11.630 4.629) 14.205 5.756 ( -4.329 -7.499 6.438) 10.790 6.022 ( -1.411 -2.443 3.731) 4.677 6.073 ( -1.617 -2.800 6.316) 7.095 6.366 ( -6.126 -10.611 -2.428) 12.491 6.492 ( -1.673 -2.898 -3.914) 5.150 6.869 ( -7.687 -13.314 0.397) 15.378 7.322 ( 1.893 3.279 -10.998) 11.631 7.522 ( -1.873 -3.245 -1.386) 3.995 7.595 ( -0.001 -0.002 -1.402) 1.402 7.916 ( 2.278 3.945 2.130) 5.029 7.962 ( 0.760 1.316 0.237) 1.538 8.130 ( 6.083 10.535 -0.349) 12.170 8.267 ( -1.197 -2.074 -0.187) 2.402 8.280 ( -0.450 -0.780 1.360) 1.631 8.395 ( 1.828 3.165 3.149) 4.824 8.545 ( 3.515 6.089 -0.008) 7.031 8.754 ( 1.544 2.673 -4.904) 5.795 10.293 ( 3.668 6.352 0.435) 7.348 10.388 ( 6.129 10.616 -1.577) 12.359 10.657 ( 2.148 3.721 -9.787) 10.689 10.780 ( 5.063 8.770 -8.340) 13.119 11.250 ( 1.360 2.355 14.301) 14.557 11.279 ( 2.532 4.386 12.860) 13.821 11.907 ( -0.262 -0.454 -1.037) 1.163 11.919 ( -0.126 -0.219 -0.185) 0.313 12.017 ( -0.065 -0.112 -3.669) 3.672 12.062 ( 1.073 1.859 -3.818) 4.380 12.099 ( -0.597 -1.034 -0.252) 1.220 12.182 ( -2.704 -4.684 -1.008) 5.501 12.555 ( -1.667 -2.887 5.027) 6.032 13.099 ( -2.701 -4.678 -6.933) 8.789 14.662 ( -5.528 -9.575 4.208) 11.830 14.968 ( -4.702 -8.144 -3.542) 10.049 17.311 ( 0.405 0.702 3.718) 3.805 17.385 ( 0.797 1.380 1.247) 2.023 17.607 ( 0.012 0.021 -3.347) 3.347 17.784 ( 2.180 3.776 -8.529) 9.579 20.707 ( -0.532 -0.921 0.085) 1.067 20.716 ( -0.431 -0.747 -0.167) 0.878 22.164 ( 0.899 1.556 1.494) 2.337 22.306 ( 1.148 1.989 -0.903) 2.468 22.613 ( 10.236 17.729 5.197) 21.121 23.713 ( 12.135 21.018 -33.272) 41.183 24.368 ( -1.288 -2.231 -3.629) 4.451 24.414 ( 0.974 1.686 -7.172) 7.431 24.487 ( 0.057 0.099 1.976) 1.980 24.503 ( 1.127 1.951 0.125) 2.257 24.585 ( -0.454 -0.787 6.627) 6.689 24.885 ( 5.079 8.796 -0.787) 10.188 25.073 ( 1.373 2.378 -4.747) 5.484 25.197 ( 4.400 7.620 -5.146) 10.194 26.007 ( 2.945 5.101 3.995) 7.117 26.308 ( 0.814 1.410 -2.959) 3.377 27.249 ( -20.404 -35.340 47.954) 62.967 28.502 ( -13.128 -22.739 -5.759) 26.881 ======================= Grid point 102 (19/36) ======================= q-point: ( 0.22 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 7.266 5.743 0.911) 9.306 1.480 ( 8.529 9.952 14.842) 19.801 1.605 ( -6.851 -2.869 8.663) 11.411 1.683 ( -2.424 -3.793 4.569) 6.414 2.007 ( -4.456 -0.783 -2.773) 5.306 2.182 ( 1.049 -2.690 8.227) 8.719 2.301 ( 3.792 4.726 0.997) 6.141 2.530 ( 2.397 5.421 8.439) 10.312 2.620 ( 11.006 13.236 0.075) 17.214 2.937 ( 2.029 -4.505 -5.782) 7.606 3.110 ( -0.938 3.095 -2.086) 3.848 3.193 ( 3.398 2.899 -5.874) 7.380 3.305 ( 0.746 -4.903 2.162) 5.410 3.438 ( 0.405 4.101 -7.032) 8.151 3.547 ( 3.242 4.227 0.099) 5.328 3.680 ( 0.841 -1.227 -8.576) 8.704 3.737 ( 2.173 -0.724 -5.013) 5.511 3.899 ( -7.412 1.112 3.361) 8.214 3.979 ( -0.816 -1.075 2.779) 3.089 4.170 ( 1.272 -3.706 4.835) 6.223 4.251 ( 1.199 2.679 -1.167) 3.159 4.340 ( 0.145 1.306 2.957) 3.235 4.638 ( 0.262 -4.629 -1.551) 4.889 4.912 ( -5.399 -9.128 -1.765) 10.751 5.057 ( -3.825 -1.365 -3.483) 5.350 5.147 ( -0.101 2.605 -3.345) 4.241 5.317 ( -2.374 -3.043 4.833) 6.185 5.432 ( -4.416 -4.682 3.202) 7.189 5.561 ( -3.644 -3.603 2.706) 5.795 5.698 ( -1.759 0.953 2.550) 3.241 5.950 ( -3.822 -5.692 2.616) 7.338 6.003 ( -3.685 -1.030 5.616) 6.795 6.158 ( -5.074 -8.328 -0.144) 9.753 6.452 ( 1.226 -4.527 -3.242) 5.702 6.658 ( -5.466 -6.816 3.200) 9.305 7.383 ( -0.181 6.168 -10.951) 12.569 7.468 ( -0.628 -3.375 0.992) 3.573 7.626 ( 1.949 3.312 -1.579) 4.155 7.926 ( -1.115 -0.174 1.650) 1.999 8.002 ( 3.405 -2.033 1.946) 4.417 8.176 ( -1.998 -3.413 -2.049) 4.454 8.249 ( -2.716 -0.277 -0.473) 2.771 8.328 ( 2.201 5.056 -2.022) 5.873 8.457 ( 0.577 4.033 1.833) 4.467 8.669 ( 3.886 5.979 0.205) 7.134 8.841 ( 6.575 2.404 -4.024) 8.075 10.404 ( 3.889 3.316 0.152) 5.113 10.616 ( 5.587 11.694 -1.677) 13.068 10.756 ( 6.488 3.091 -4.464) 8.460 10.963 ( 7.363 6.572 -5.125) 11.121 11.301 ( 1.175 3.115 9.859) 10.405 11.369 ( 1.889 5.829 10.866) 12.474 11.883 ( -1.376 -2.061 -0.770) 2.595 11.901 ( -1.193 -1.217 -0.545) 1.789 12.009 ( -0.403 -1.231 -1.307) 1.840 12.019 ( -2.249 -2.505 0.215) 3.373 12.081 ( -3.226 -4.340 -0.399) 5.423 12.167 ( 3.963 3.532 -4.644) 7.053 12.495 ( -2.101 -2.968 2.938) 4.675 12.990 ( -4.358 -4.943 -7.264) 9.808 14.467 ( -6.072 -9.190 5.105) 12.140 14.797 ( -6.778 -5.447 -3.053) 9.216 17.324 ( 1.399 -0.926 3.443) 3.830 17.416 ( 0.678 1.853 2.503) 3.187 17.602 ( -1.491 1.998 -3.061) 3.948 17.851 ( 2.771 1.198 -7.347) 7.943 20.688 ( -0.602 -0.917 0.113) 1.102 20.701 ( -0.628 -0.535 -0.189) 0.846 22.199 ( 1.036 1.991 1.527) 2.714 22.341 ( 1.286 1.546 -1.450) 2.479 22.974 ( 12.470 13.434 8.804) 20.335 23.911 ( 1.630 1.516 -9.308) 9.571 24.242 ( -5.637 -7.611 -0.710) 9.498 24.491 ( 1.308 -1.015 3.589) 3.953 24.508 ( 4.266 5.314 -17.143) 18.447 24.572 ( 2.422 3.918 1.748) 4.926 24.620 ( 1.377 4.583 2.602) 5.447 25.067 ( 5.281 7.325 0.019) 9.030 25.138 ( 2.617 5.865 -4.529) 7.858 25.381 ( 8.723 6.607 -6.456) 12.705 26.110 ( 3.656 3.892 4.451) 6.951 26.323 ( -0.891 0.079 -0.412) 0.985 26.685 ( -14.880 -18.928 30.331) 38.725 28.001 ( -18.719 -21.724 -8.879) 30.019 ======================= Grid point 103 (20/36) ======================= q-point: ( 0.33 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( -6.206 -4.924 10.098) 12.835 1.500 ( -1.908 2.259 2.715) 4.014 1.697 ( 5.425 0.692 9.843) 11.260 1.785 ( 4.967 5.499 11.123) 13.366 1.930 ( -4.408 1.861 5.125) 7.012 2.183 ( 0.726 0.480 9.709) 9.748 2.318 ( -2.304 2.376 -1.926) 3.829 2.591 ( 1.072 1.664 3.620) 4.126 2.852 ( 3.774 -3.257 -4.474) 6.698 2.929 ( 3.605 -1.780 1.931) 4.460 3.123 ( 1.805 4.883 -4.310) 6.759 3.230 ( -2.883 -3.888 4.925) 6.905 3.301 ( 1.797 2.055 -4.467) 5.235 3.497 ( 1.175 5.643 -7.051) 9.107 3.665 ( 4.966 -0.416 -4.381) 6.635 3.727 ( 5.281 2.778 -8.092) 10.055 3.780 ( -2.130 0.047 -1.784) 2.779 3.816 ( 0.585 3.457 -2.085) 4.080 3.940 ( -1.645 -0.051 0.961) 1.906 4.147 ( 3.086 -7.073 0.578) 7.738 4.322 ( 0.373 -0.348 -0.549) 0.750 4.384 ( 5.350 4.424 -3.369) 7.716 4.597 ( -2.019 -2.164 -2.004) 3.574 4.719 ( -7.551 -6.841 -1.596) 10.313 5.003 ( -0.707 -0.056 -1.989) 2.112 5.149 ( -2.688 3.670 -2.500) 5.191 5.243 ( -2.719 -2.805 4.228) 5.757 5.337 ( -4.080 -0.621 0.594) 4.169 5.467 ( -3.305 -4.591 5.235) 7.707 5.652 ( -4.809 1.095 7.598) 9.058 5.830 ( -1.352 -4.003 1.723) 4.563 5.937 ( -3.076 -0.862 4.489) 5.510 6.076 ( 0.691 -3.562 2.076) 4.180 6.436 ( 3.342 -7.016 -3.003) 8.331 6.549 ( -2.671 -1.800 6.314) 7.088 7.423 ( -1.149 1.885 -1.587) 2.719 7.448 ( 0.817 0.943 -5.453) 5.594 7.715 ( 2.234 6.350 -1.746) 6.954 7.906 ( -1.344 0.431 0.722) 1.585 8.019 ( 3.120 -5.491 0.872) 6.375 8.111 ( -1.913 -2.413 -2.448) 3.934 8.187 ( -3.810 -0.133 -1.250) 4.012 8.368 ( -0.221 1.514 -2.473) 2.908 8.476 ( -0.868 1.432 0.231) 1.691 8.777 ( 1.742 5.347 1.241) 5.759 8.986 ( 6.508 1.743 -4.891) 8.326 10.486 ( 2.641 1.964 1.326) 3.548 10.736 ( 2.462 1.430 -5.845) 6.501 10.952 ( 8.363 7.120 2.909) 11.363 11.130 ( 5.977 2.283 -1.676) 6.614 11.337 ( -1.594 5.064 4.522) 6.974 11.444 ( -1.345 7.970 7.636) 11.119 11.827 ( -1.426 -3.487 -0.360) 3.785 11.860 ( -1.659 -1.523 -0.911) 2.429 11.952 ( -1.924 -1.946 -0.032) 2.737 11.989 ( -1.021 -2.182 -0.110) 2.411 12.021 ( -0.430 -0.657 1.086) 1.340 12.270 ( 5.065 0.796 -4.068) 6.545 12.432 ( -1.483 -3.266 0.429) 3.613 12.871 ( -3.999 -3.944 -7.721) 9.547 14.300 ( -2.351 -9.359 6.386) 11.571 14.662 ( -6.173 0.922 -2.540) 6.738 17.338 ( 1.633 -1.686 3.299) 4.049 17.436 ( 0.171 0.718 2.757) 2.854 17.604 ( -1.308 3.209 -2.311) 4.165 17.896 ( 1.568 0.270 -6.620) 6.809 20.672 ( -0.275 -0.789 0.134) 0.846 20.687 ( -0.506 -0.151 -0.214) 0.570 22.232 ( 0.366 2.027 1.623) 2.622 22.378 ( 1.022 1.645 -1.564) 2.489 23.245 ( 7.802 5.809 10.726) 14.480 23.904 ( -0.564 -1.657 -2.523) 3.071 24.087 ( -3.589 -6.374 0.486) 7.331 24.501 ( 1.878 -2.358 4.631) 5.526 24.613 ( 2.183 3.817 -10.984) 11.832 24.642 ( 0.853 4.461 -0.189) 4.546 24.687 ( 0.546 4.315 -0.388) 4.367 25.154 ( -0.912 6.153 -5.794) 8.501 25.304 ( 6.408 7.982 5.395) 11.571 25.588 ( 8.901 3.064 -7.889) 12.282 26.183 ( -5.495 -4.948 11.208) 13.428 26.209 ( -1.092 -0.121 6.319) 6.413 26.445 ( -0.256 -5.295 4.764) 7.127 27.521 ( -14.717 -15.129 -11.465) 24.019 ======================= Grid point 104 (21/36) ======================= q-point: ( 0.44 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( -0.433 0.750 11.813) 11.844 1.506 ( -3.359 5.817 4.870) 8.297 1.728 ( 3.213 -5.565 2.850) 7.030 1.853 ( -0.792 1.373 15.268) 15.350 1.907 ( -0.759 1.315 11.535) 11.634 2.199 ( -1.059 1.834 10.909) 11.113 2.304 ( -1.969 3.411 -4.346) 5.865 2.610 ( -0.173 0.300 2.725) 2.746 2.857 ( 3.722 -6.447 2.453) 7.839 2.941 ( -0.787 1.363 2.963) 3.355 3.130 ( -0.209 0.362 3.352) 3.378 3.212 ( 0.826 -1.431 -7.763) 7.937 3.336 ( -0.041 0.071 -3.617) 3.618 3.557 ( -3.062 5.303 -7.337) 9.557 3.694 ( 3.161 -5.474 -5.530) 8.399 3.730 ( -2.671 4.626 -1.294) 5.496 3.788 ( -0.717 1.242 -6.399) 6.558 3.857 ( -0.194 0.335 -4.006) 4.025 3.997 ( 2.164 -3.748 -7.981) 9.079 4.091 ( 5.310 -9.196 -5.460) 11.940 4.349 ( 1.612 -2.791 1.902) 3.742 4.494 ( -2.408 4.171 -2.302) 5.338 4.532 ( -1.029 1.782 -1.932) 2.823 4.595 ( -0.264 0.457 -4.199) 4.232 5.010 ( -0.166 0.288 1.959) 1.987 5.144 ( -3.343 5.789 -3.793) 7.686 5.187 ( 0.242 -0.419 5.473) 5.494 5.295 ( -1.327 2.298 1.897) 3.261 5.403 ( 3.177 -5.503 7.148) 9.564 5.612 ( -1.248 2.161 7.460) 7.866 5.812 ( -0.145 0.251 2.265) 2.284 5.901 ( -0.024 0.042 4.540) 4.540 6.069 ( 1.179 -2.042 2.843) 3.693 6.428 ( 4.892 -8.473 -2.681) 10.144 6.521 ( -0.553 0.958 7.521) 7.601 7.415 ( -0.136 0.236 1.749) 1.770 7.468 ( -0.744 1.288 -7.917) 8.055 7.779 ( -2.510 4.348 -1.471) 5.232 7.895 ( -1.594 2.761 0.751) 3.275 8.013 ( 3.397 -5.884 -0.855) 6.848 8.078 ( 0.327 -0.566 -2.265) 2.358 8.149 ( -0.319 0.553 -1.510) 1.639 8.371 ( -0.627 1.086 -2.794) 3.062 8.474 ( -0.089 0.154 0.074) 0.192 8.818 ( -2.013 3.487 1.616) 4.339 9.054 ( 0.807 -1.399 -5.336) 5.575 10.520 ( -0.013 0.022 1.763) 1.763 10.762 ( 1.032 -1.788 -5.653) 6.019 11.085 ( 0.707 -1.225 5.757) 5.928 11.176 ( -0.512 0.888 -0.967) 1.409 11.352 ( -3.125 5.413 1.802) 6.505 11.471 ( -5.119 8.866 5.358) 11.555 11.793 ( 1.470 -2.546 -0.280) 2.953 11.836 ( 0.191 -0.331 -1.064) 1.131 11.925 ( 0.238 -0.413 -0.059) 0.480 11.966 ( 0.538 -0.932 -0.222) 1.098 12.019 ( 0.091 -0.158 2.810) 2.816 12.323 ( 2.192 -3.797 -2.642) 5.118 12.400 ( 0.852 -1.475 -1.943) 2.584 12.810 ( 0.500 -0.866 -8.145) 8.207 14.231 ( 4.103 -7.107 7.108) 10.857 14.614 ( -3.197 5.538 -2.414) 6.835 17.344 ( 1.149 -1.990 3.210) 3.947 17.440 ( 0.062 -0.108 2.762) 2.765 17.611 ( -1.817 3.148 -1.941) 4.120 17.910 ( 0.181 -0.313 -6.365) 6.375 20.666 ( 0.286 -0.496 0.143) 0.591 20.682 ( -0.113 0.196 -0.229) 0.321 22.245 ( -0.865 1.498 1.686) 2.416 22.397 ( -0.542 0.939 -1.639) 1.965 23.339 ( 0.308 -0.534 11.299) 11.316 23.889 ( 0.553 -0.958 -1.496) 1.860 24.023 ( 1.874 -3.246 0.897) 3.854 24.506 ( 1.780 -3.083 4.938) 6.088 24.653 ( -1.258 2.178 -5.155) 5.736 24.671 ( -2.125 3.680 -6.321) 7.617 24.712 ( -1.318 2.282 1.873) 3.233 25.177 ( -3.319 5.748 -6.825) 9.520 25.421 ( -2.330 4.035 9.341) 10.439 25.688 ( 1.669 -2.891 -8.656) 9.277 26.037 ( 1.431 -2.479 9.755) 10.167 26.248 ( 0.217 -0.375 6.781) 6.795 26.430 ( 1.656 -2.868 0.754) 3.396 27.303 ( 1.887 -3.268 -12.919) 13.459 ======================= Grid point 112 (22/36) ======================= q-point: ( 0.22 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( -3.295 -5.706 7.380) 9.893 1.530 ( 0.506 0.877 6.304) 6.385 1.653 ( 1.669 2.891 6.831) 7.603 1.769 ( 3.526 6.107 11.996) 13.915 1.998 ( -0.620 -1.074 -5.399) 5.539 2.175 ( 1.538 2.663 14.094) 14.425 2.344 ( 0.781 1.353 0.738) 1.728 2.613 ( 1.533 2.656 9.380) 9.868 2.797 ( -1.997 -3.460 -8.885) 9.741 2.870 ( 3.253 5.634 -1.726) 6.731 3.127 ( 1.360 2.356 -1.700) 3.208 3.215 ( -0.512 -0.887 4.531) 4.646 3.303 ( -0.712 -1.233 -6.677) 6.827 3.553 ( 4.065 7.041 -7.597) 11.127 3.585 ( 0.138 0.239 -3.445) 3.456 3.681 ( 2.084 3.609 -4.066) 5.822 3.781 ( 3.152 5.460 -6.424) 9.001 3.878 ( -2.453 -4.248 1.560) 5.148 3.959 ( -0.412 -0.713 0.351) 0.895 4.079 ( -2.375 -4.113 6.001) 7.653 4.302 ( -2.461 -4.263 -1.589) 5.172 4.370 ( 4.715 8.167 -0.339) 9.436 4.610 ( 0.536 0.928 -2.765) 2.965 4.713 ( -5.736 -9.935 -0.201) 11.474 5.032 ( -0.820 -1.421 -2.769) 3.218 5.192 ( 1.091 1.889 -2.182) 3.086 5.242 ( -1.884 -3.263 3.151) 4.911 5.367 ( -1.118 -1.936 -1.407) 2.641 5.497 ( -2.873 -4.977 4.656) 7.396 5.732 ( 0.950 1.645 4.147) 4.561 5.791 ( -5.080 -8.800 7.320) 12.523 5.989 ( -1.396 -2.418 5.701) 6.348 6.020 ( -1.585 -2.745 -1.155) 3.374 6.358 ( -2.577 -4.464 -3.175) 6.053 6.566 ( -1.824 -3.160 2.061) 4.191 7.388 ( -1.366 -2.366 0.637) 2.805 7.517 ( 2.825 4.893 -7.060) 9.043 7.720 ( 3.303 5.720 -0.337) 6.614 7.924 ( -0.460 -0.796 1.647) 1.887 7.947 ( -1.110 -1.922 2.448) 3.304 8.115 ( -1.431 -2.479 -2.339) 3.697 8.234 ( -0.881 -1.526 -1.062) 2.057 8.366 ( -0.110 -0.191 -2.740) 2.749 8.505 ( -0.204 -0.353 -3.914) 3.936 8.792 ( 3.532 6.118 0.918) 7.124 8.924 ( 3.435 5.950 -2.046) 7.169 10.472 ( 1.840 3.187 1.498) 3.973 10.715 ( 0.422 0.732 -4.714) 4.789 10.941 ( 7.231 12.524 1.490) 14.538 11.066 ( 2.721 4.712 -1.530) 5.652 11.378 ( 2.021 3.500 4.334) 5.926 11.509 ( 4.882 8.455 8.326) 12.831 11.821 ( -2.301 -3.986 0.538) 4.634 11.867 ( -1.262 -2.186 -1.100) 2.753 11.959 ( -1.627 -2.818 -0.048) 3.255 11.985 ( -1.151 -1.994 -0.676) 2.399 12.021 ( -0.671 -1.163 -0.294) 1.374 12.221 ( 0.900 1.558 -2.648) 3.201 12.428 ( -2.033 -3.521 -0.231) 4.072 12.886 ( -3.132 -5.425 -8.224) 10.338 14.273 ( -5.691 -9.857 7.587) 13.679 14.724 ( -1.229 -2.129 -3.605) 4.363 17.312 ( -0.162 -0.280 3.675) 3.690 17.438 ( 0.219 0.380 3.670) 3.696 17.640 ( 0.984 1.705 -3.753) 4.238 17.878 ( 0.873 1.513 -6.567) 6.795 20.670 ( -0.486 -0.842 0.196) 0.992 20.691 ( -0.249 -0.431 -0.273) 0.568 22.241 ( 1.206 2.088 1.645) 2.919 22.378 ( 1.259 2.181 -1.367) 2.865 23.201 ( 5.270 9.127 10.512) 14.886 23.899 ( -0.969 -1.679 -2.842) 3.440 24.084 ( -4.478 -7.756 0.537) 8.972 24.473 ( -0.424 -0.734 4.809) 4.883 24.612 ( 2.770 4.798 -13.394) 14.494 24.656 ( 2.522 4.369 2.180) 5.496 24.710 ( 2.240 3.880 -1.401) 4.694 25.209 ( 3.946 6.835 -3.968) 8.834 25.292 ( 5.575 9.656 2.184) 11.362 25.507 ( 3.465 6.002 -7.784) 10.423 26.177 ( 1.285 2.225 6.648) 7.127 26.260 ( -5.775 -10.003 8.241) 14.189 26.405 ( -3.222 -5.580 9.463) 11.448 27.575 ( -11.854 -20.532 -11.061) 26.162 ======================= Grid point 113 (23/36) ======================= q-point: ( 0.33 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( -1.971 -1.960 12.806) 13.104 1.595 ( 1.220 6.088 5.969) 8.613 1.646 ( 0.144 -3.781 -3.383) 5.076 1.858 ( 1.872 2.455 17.973) 18.236 1.954 ( -3.390 0.657 2.141) 4.063 2.218 ( 1.028 -0.171 18.571) 18.600 2.361 ( -1.240 2.190 -1.858) 3.128 2.632 ( -1.750 2.446 -0.177) 3.013 2.771 ( 2.859 -0.166 6.569) 7.166 2.977 ( 1.569 4.428 -3.381) 5.788 3.141 ( -0.695 -1.569 1.381) 2.203 3.171 ( -2.126 -6.242 -5.672) 8.698 3.282 ( 3.774 0.234 -2.409) 4.484 3.566 ( 0.822 -7.353 -0.376) 7.408 3.665 ( -1.563 7.346 -10.790) 13.146 3.780 ( 8.539 2.974 -9.721) 13.276 3.808 ( -1.765 0.485 -5.388) 5.691 3.892 ( -1.423 4.207 -3.213) 5.482 3.935 ( -2.756 1.226 -3.321) 4.487 4.008 ( -1.215 -5.912 -2.078) 6.383 4.234 ( 4.160 -5.785 0.388) 7.136 4.521 ( -1.521 0.671 0.139) 1.669 4.571 ( 1.230 -0.011 0.369) 1.285 4.643 ( -0.215 5.479 1.007) 5.575 5.007 ( -0.078 -1.489 0.243) 1.511 5.186 ( -1.470 -1.802 1.553) 2.796 5.238 ( -0.045 3.351 -3.461) 4.818 5.330 ( -2.996 -4.812 6.298) 8.473 5.354 ( -2.969 -1.367 0.146) 3.272 5.673 ( -3.277 1.478 8.985) 9.678 5.775 ( 2.584 -2.178 4.662) 5.758 5.929 ( -2.095 0.073 2.584) 3.327 6.023 ( 1.673 -1.653 1.680) 2.890 6.291 ( 1.135 -6.181 -3.210) 7.057 6.526 ( -0.360 -1.417 0.890) 1.711 7.362 ( 0.527 -1.785 4.532) 4.899 7.576 ( -1.594 5.215 -2.939) 6.195 7.806 ( 1.077 2.155 1.197) 2.691 7.893 ( 1.826 -4.353 -0.499) 4.747 7.969 ( 0.390 4.241 -1.678) 4.577 8.085 ( -0.651 -0.170 -2.294) 2.391 8.185 ( -3.359 -0.117 -1.391) 3.638 8.354 ( 0.985 -2.642 -2.988) 4.108 8.475 ( -0.827 -1.384 -5.262) 5.503 8.877 ( 0.266 4.171 1.287) 4.373 9.026 ( 2.422 2.350 -2.425) 4.156 10.516 ( 0.847 0.988 2.269) 2.615 10.718 ( 0.963 -1.760 -2.272) 3.031 11.098 ( 0.741 5.267 1.113) 5.434 11.177 ( 3.527 3.718 -1.843) 5.446 11.421 ( -0.573 3.296 4.534) 5.635 11.637 ( -1.023 7.364 2.359) 7.800 11.771 ( -0.935 1.390 3.845) 4.194 11.831 ( -0.487 -1.240 -1.499) 2.005 11.917 ( -0.538 -1.541 0.112) 1.636 11.954 ( -0.363 -1.195 -0.385) 1.306 12.014 ( 0.211 -0.420 1.918) 1.975 12.211 ( 1.947 -7.105 -0.951) 7.428 12.389 ( -0.105 -0.381 -4.000) 4.020 12.798 ( -1.457 -3.276 -10.137) 10.753 14.126 ( -0.762 -7.238 10.210) 12.538 14.703 ( -1.758 2.384 -4.415) 5.316 17.310 ( 0.613 -1.091 3.983) 4.176 17.437 ( -0.059 -0.225 4.127) 4.133 17.664 ( -0.605 2.439 -3.787) 4.545 17.902 ( 0.622 0.400 -6.376) 6.418 20.658 ( -0.075 -0.544 0.258) 0.606 20.685 ( -0.145 -0.087 -0.335) 0.376 22.271 ( 0.022 1.736 1.826) 2.520 22.415 ( 0.303 1.885 -1.373) 2.352 23.316 ( 2.233 1.688 10.981) 11.332 23.873 ( -0.113 -1.267 -1.629) 2.066 23.971 ( -0.989 -4.813 1.667) 5.189 24.464 ( 0.525 -1.371 5.516) 5.709 24.681 ( 0.719 2.795 -11.601) 11.954 24.724 ( 0.523 3.527 1.042) 3.715 24.754 ( -0.513 2.174 1.092) 2.487 25.308 ( -1.919 9.012 -5.930) 10.957 25.490 ( 3.827 11.076 5.092) 12.777 25.597 ( 4.321 -2.277 -8.744) 10.015 26.000 ( -5.261 -11.609 10.241) 16.350 26.234 ( 1.160 0.846 6.031) 6.200 26.378 ( 0.999 -1.838 2.938) 3.607 27.269 ( -4.930 -9.685 -12.787) 16.781 ======================= Grid point 122 (24/36) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( -0.000 -0.000 14.409) 14.409 1.588 ( -0.000 -0.000 -3.488) 3.488 1.686 ( -0.000 -0.000 1.686) 1.686 1.883 ( -0.000 -0.000 18.536) 18.536 1.957 ( -0.000 -0.000 3.129) 3.129 2.202 ( -0.000 -0.000 22.836) 22.836 2.382 ( -0.000 -0.000 -2.014) 2.014 2.632 ( -0.000 -0.000 -0.978) 0.978 2.875 ( -0.000 -0.000 9.570) 9.570 3.016 ( -0.000 -0.000 -1.844) 1.844 3.023 ( -0.000 -0.000 -0.630) 0.630 3.155 ( -0.000 -0.000 -9.547) 9.547 3.301 ( -0.000 -0.000 -4.021) 4.021 3.434 ( -0.000 -0.000 5.883) 5.883 3.788 ( 0.000 0.000 -16.951) 16.951 3.810 ( 0.000 0.000 -15.184) 15.184 3.824 ( -0.000 -0.000 -17.862) 17.862 3.852 ( -0.000 -0.000 2.856) 2.856 3.951 ( -0.000 -0.000 2.654) 2.654 4.018 ( -0.000 -0.000 -0.397) 0.397 4.163 ( -0.000 -0.000 0.457) 0.457 4.445 ( -0.000 -0.000 7.582) 7.582 4.598 ( -0.000 -0.000 -0.997) 0.997 4.824 ( -0.000 -0.000 -4.406) 4.406 4.924 ( -0.000 -0.000 7.965) 7.965 5.135 ( 0.000 0.000 1.638) 1.638 5.269 ( -0.000 -0.000 8.134) 8.134 5.280 ( -0.000 -0.000 -6.031) 6.031 5.367 ( -0.000 -0.000 -2.047) 2.047 5.704 ( -0.000 -0.000 11.634) 11.634 5.736 ( -0.000 -0.000 4.643) 4.643 5.933 ( -0.000 -0.000 -0.516) 0.516 6.011 ( -0.000 -0.000 1.795) 1.795 6.226 ( -0.000 -0.000 -3.012) 3.012 6.506 ( -0.000 -0.000 -1.997) 1.997 7.353 ( -0.000 -0.000 6.462) 6.462 7.619 ( -0.000 -0.000 5.835) 5.835 7.816 ( -0.000 -0.000 3.696) 3.696 7.856 ( -0.000 -0.000 -9.400) 9.400 8.023 ( -0.000 -0.000 -2.304) 2.304 8.104 ( -0.000 -0.000 -2.593) 2.593 8.180 ( -0.000 -0.000 -0.606) 0.606 8.309 ( -0.000 -0.000 -3.105) 3.105 8.454 ( -0.000 -0.000 -7.241) 7.241 8.919 ( -0.000 -0.000 1.338) 1.338 9.055 ( -0.000 -0.000 -1.769) 1.769 10.525 ( -0.000 -0.000 2.662) 2.662 10.698 ( -0.000 -0.000 -0.616) 0.616 11.147 ( -0.000 -0.000 -0.998) 0.998 11.223 ( -0.000 -0.000 -2.720) 2.720 11.461 ( -0.000 -0.000 6.540) 6.540 11.654 ( -0.000 -0.000 -0.105) 0.105 11.811 ( -0.000 -0.000 -2.497) 2.497 11.893 ( -0.000 -0.000 1.381) 1.381 11.928 ( 0.000 0.000 7.011) 7.011 11.945 ( -0.000 -0.000 1.064) 1.064 11.974 ( -0.000 -0.000 5.511) 5.511 12.090 ( -0.000 -0.000 -7.192) 7.192 12.392 ( -0.000 -0.000 -4.021) 4.021 12.761 ( -0.000 -0.000 -12.150) 12.150 14.052 ( -0.000 -0.000 12.182) 12.182 14.730 ( -0.000 -0.000 -5.317) 5.317 17.299 ( -0.000 -0.000 4.498) 4.498 17.434 ( -0.000 -0.000 4.447) 4.447 17.689 ( -0.000 -0.000 -4.233) 4.233 17.907 ( -0.000 -0.000 -6.395) 6.395 20.653 ( -0.000 -0.000 0.310) 0.310 20.684 ( -0.000 -0.000 -0.385) 0.385 22.289 ( -0.000 -0.000 1.975) 1.975 22.437 ( -0.000 -0.000 -1.335) 1.335 23.328 ( -0.000 -0.000 10.772) 10.772 23.859 ( -0.000 -0.000 -2.009) 2.009 23.923 ( -0.000 -0.000 2.862) 2.862 24.450 ( -0.000 -0.000 5.927) 5.927 24.710 ( -0.000 -0.000 -13.465) 13.465 24.767 ( -0.000 -0.000 -0.291) 0.291 24.767 ( 0.000 0.000 5.669) 5.669 25.449 ( -0.000 -0.000 -1.154) 1.154 25.523 ( -0.000 -0.000 -13.567) 13.567 25.690 ( -0.000 -0.000 -5.692) 5.692 25.796 ( 0.000 0.000 18.066) 18.066 26.241 ( -0.000 -0.000 6.184) 6.184 26.362 ( -0.000 -0.000 3.719) 3.719 27.172 ( -0.000 -0.000 -13.306) 13.306 ======================= Grid point 182 (25/36) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-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| 1.183 ( 0.000 -0.000 29.612) 29.612 1.183 ( -0.000 0.000 29.612) 29.612 1.770 ( 0.000 0.000 -26.154) 26.154 1.770 ( 0.000 0.000 -26.154) 26.154 2.204 ( 0.000 -0.000 48.245) 48.245 2.330 ( -0.000 0.000 5.473) 5.473 2.447 ( 0.000 0.000 -3.539) 3.539 2.523 ( 0.000 0.000 13.099) 13.099 2.523 ( 0.000 0.000 13.099) 13.099 2.768 ( -0.000 0.000 -10.391) 10.391 2.768 ( 0.000 0.000 -10.391) 10.391 2.996 ( 0.000 0.000 9.590) 9.590 3.118 ( 0.000 0.000 -29.788) 29.788 3.259 ( 0.000 0.000 -23.208) 23.208 3.519 ( 0.000 0.000 10.851) 10.851 3.519 ( 0.000 0.000 10.851) 10.851 3.737 ( 0.000 0.000 -9.193) 9.193 3.737 ( 0.000 0.000 -9.193) 9.193 4.006 ( 0.000 0.000 7.944) 7.944 4.006 ( 0.000 0.000 7.944) 7.944 4.216 ( 0.000 0.000 -9.573) 9.573 4.216 ( 0.000 0.000 -9.573) 9.573 5.120 ( 0.000 0.000 5.732) 5.732 5.120 ( 0.000 0.000 5.732) 5.732 5.194 ( 0.000 0.000 9.500) 9.500 5.209 ( 0.000 0.000 -2.198) 2.198 5.209 ( 0.000 0.000 -2.198) 2.198 5.378 ( 0.000 0.000 -8.077) 8.077 6.206 ( 0.000 0.000 9.492) 9.492 6.206 ( 0.000 0.000 9.492) 9.492 6.351 ( 0.000 0.000 11.968) 11.968 6.409 ( 0.000 0.000 -9.131) 9.131 6.409 ( 0.000 0.000 -9.131) 9.131 6.556 ( 0.000 -0.000 -7.490) 7.490 7.358 ( -0.000 0.000 0.862) 0.862 7.376 ( 0.000 0.000 -0.676) 0.676 7.531 ( 0.000 0.000 -1.560) 1.560 7.531 ( 0.000 0.000 -1.560) 1.560 7.544 ( 0.000 0.000 -2.409) 2.409 7.544 ( 0.000 0.000 -2.409) 2.409 8.299 ( 0.000 -0.000 0.917) 0.917 8.324 ( 0.000 0.000 -1.465) 1.465 8.370 ( 0.000 0.000 3.704) 3.704 8.370 ( 0.000 0.000 3.704) 3.704 8.418 ( 0.000 0.000 -0.697) 0.697 8.418 ( 0.000 0.000 -0.697) 0.697 10.174 ( 0.000 0.000 6.112) 6.112 10.174 ( 0.000 0.000 6.112) 6.112 10.337 ( 0.000 0.000 -9.518) 9.518 10.337 ( 0.000 0.000 -9.518) 9.518 11.495 ( 0.000 0.000 15.016) 15.016 11.495 ( 0.000 0.000 15.016) 15.016 11.780 ( -0.000 0.000 -12.138) 12.138 11.780 ( 0.000 0.000 -12.138) 12.138 11.912 ( -0.000 0.000 0.060) 0.060 11.915 ( -0.000 0.000 -0.177) 0.177 12.192 ( -0.000 0.000 2.106) 2.106 12.238 ( 0.000 0.000 -2.308) 2.308 12.826 ( 0.000 -0.000 9.169) 9.169 13.025 ( 0.000 0.000 -9.598) 9.598 14.993 ( 0.000 0.000 5.106) 5.106 15.094 ( 0.000 0.000 -4.421) 4.421 17.388 ( 0.000 0.000 6.096) 6.096 17.388 ( 0.000 0.000 6.096) 6.096 17.517 ( 0.000 0.000 -5.933) 5.933 17.517 ( 0.000 0.000 -5.933) 5.933 20.732 ( 0.000 0.000 0.095) 0.095 20.734 ( 0.000 0.000 -0.093) 0.093 22.170 ( 0.000 0.000 4.166) 4.166 22.170 ( 0.000 0.000 4.166) 4.166 22.261 ( 0.000 0.000 -4.372) 4.372 22.261 ( 0.000 0.000 -4.372) 4.372 24.412 ( 0.000 0.000 2.814) 2.814 24.412 ( 0.000 0.000 2.814) 2.814 24.474 ( 0.000 0.000 -2.586) 2.586 24.474 ( 0.000 0.000 -2.586) 2.586 24.788 ( -0.000 0.000 6.563) 6.563 24.788 ( 0.000 0.000 6.563) 6.563 24.929 ( 0.000 0.000 -6.405) 6.405 24.929 ( 0.000 0.000 -6.405) 6.405 25.998 ( 0.000 0.000 6.914) 6.914 26.147 ( -0.000 0.000 -7.004) 7.004 28.902 ( 0.000 0.000 2.761) 2.761 28.960 ( 0.000 0.000 -2.646) 2.646 ======================= Grid point 183 (26/36) ======================= q-point: ( 0.11 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( 5.561 3.211 22.429) 23.330 1.271 ( 7.282 4.204 25.090) 26.461 1.704 ( -4.995 -2.884 -21.579) 22.337 1.769 ( -0.017 -0.010 -21.376) 21.376 2.292 ( -1.659 -0.958 2.611) 3.239 2.311 ( -1.057 -0.610 16.387) 16.433 2.363 ( 3.064 1.769 27.768) 27.992 2.530 ( 0.828 0.478 9.731) 9.778 2.567 ( 2.028 1.171 12.408) 12.627 2.776 ( 0.983 0.568 -11.597) 11.652 2.810 ( 2.838 1.638 -8.828) 9.417 3.039 ( 4.057 2.342 8.395) 9.614 3.180 ( 4.696 2.711 -25.291) 25.865 3.251 ( -0.479 -0.276 -20.804) 20.812 3.511 ( -0.454 -0.262 8.098) 8.115 3.512 ( -0.699 -0.404 8.620) 8.658 3.695 ( -2.781 -1.606 -8.054) 8.671 3.722 ( -0.795 -0.459 -10.297) 10.338 4.051 ( 2.818 1.627 7.101) 7.811 4.093 ( 5.920 3.418 8.033) 10.548 4.249 ( 3.026 1.747 -7.027) 7.848 4.310 ( 6.493 3.749 -8.074) 11.019 4.988 ( -7.475 -4.316 7.896) 11.698 5.077 ( -4.553 -2.629 3.427) 6.276 5.131 ( -3.915 -2.260 -3.401) 5.657 5.139 ( -3.782 -2.183 0.657) 4.416 5.338 ( 6.117 3.532 3.876) 8.057 5.451 ( 4.435 2.561 -6.189) 8.034 6.084 ( -14.138 -8.163 9.711) 18.995 6.145 ( -9.749 -5.629 6.157) 12.831 6.243 ( -3.333 -1.924 5.630) 6.820 6.292 ( -13.234 -7.640 3.722) 15.727 6.375 ( -4.042 -2.333 -8.207) 9.441 6.408 ( -0.811 -0.468 -7.284) 7.344 7.104 ( -13.285 -7.670 0.112) 15.341 7.148 ( -8.513 -4.915 -4.508) 10.814 7.533 ( -0.204 -0.118 -2.034) 2.047 7.535 ( -0.477 -0.276 -1.894) 1.973 7.797 ( 12.205 7.046 0.112) 14.093 7.803 ( 13.419 7.747 -0.447) 15.501 8.185 ( -4.419 -2.551 5.181) 7.272 8.271 ( -3.331 -1.923 -3.163) 4.980 8.375 ( -0.063 -0.036 3.959) 3.959 8.409 ( 1.875 1.083 2.434) 3.258 8.469 ( 4.174 2.410 1.146) 4.955 8.556 ( 6.231 3.597 -5.782) 9.230 10.245 ( 5.007 2.891 4.070) 7.071 10.264 ( 7.214 4.165 5.612) 10.044 10.395 ( 5.183 2.992 -8.225) 10.172 10.435 ( 8.373 4.834 -9.020) 13.223 11.518 ( 1.230 0.710 13.914) 13.986 11.523 ( 1.636 0.945 14.225) 14.350 11.811 ( 3.020 1.744 -11.313) 11.838 11.812 ( 2.669 1.541 -10.118) 10.577 11.919 ( 0.447 0.258 0.162) 0.541 11.931 ( 1.157 0.668 -1.446) 1.968 12.166 ( -2.227 -1.286 1.909) 3.203 12.208 ( -2.603 -1.503 -2.086) 3.659 12.779 ( -3.725 -2.150 9.597) 10.516 12.985 ( -3.396 -1.961 -9.883) 10.632 14.904 ( -7.182 -4.147 5.181) 9.779 15.007 ( -6.898 -3.983 -4.550) 9.174 17.406 ( 1.492 0.861 6.296) 6.528 17.408 ( 0.963 0.556 4.338) 4.478 17.517 ( -0.003 -0.002 -5.078) 5.078 17.552 ( 3.159 1.824 -7.131) 8.010 20.723 ( -0.684 -0.395 0.104) 0.796 20.725 ( -0.649 -0.375 -0.112) 0.758 22.190 ( 0.899 0.519 3.069) 3.240 22.250 ( 1.151 0.665 -1.953) 2.362 22.429 ( 18.893 10.908 6.154) 22.667 22.635 ( 28.822 16.640 -14.439) 36.278 24.391 ( -2.079 -1.201 2.175) 3.240 24.416 ( -1.110 -0.641 1.253) 1.792 24.470 ( 0.797 0.460 -1.517) 1.774 24.487 ( 1.393 0.804 -1.606) 2.273 24.767 ( -1.576 -0.910 7.711) 7.923 24.834 ( 4.136 2.388 5.754) 7.478 24.928 ( 0.117 0.067 -6.826) 6.827 24.976 ( 4.359 2.516 -6.703) 8.382 26.041 ( 3.541 2.044 6.366) 7.566 26.176 ( 2.414 1.394 -6.280) 6.871 28.515 ( -30.256 -17.468 14.376) 37.779 28.720 ( -20.055 -11.579 -6.873) 24.156 ======================= Grid point 184 (27/36) ======================= q-point: ( 0.22 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( 11.184 6.457 6.105) 14.284 1.453 ( 5.904 3.408 12.596) 14.323 1.626 ( 1.363 0.787 -6.692) 6.874 1.759 ( -1.072 -0.619 -8.235) 8.327 2.165 ( -4.923 -2.842 8.003) 9.817 2.290 ( 1.340 0.773 -2.707) 3.118 2.482 ( -0.447 -0.258 16.391) 16.400 2.567 ( -2.007 -1.159 6.711) 7.100 2.617 ( 6.845 3.952 13.988) 16.067 2.811 ( 1.687 0.974 -10.179) 10.364 2.906 ( 6.724 3.882 -0.589) 7.786 3.175 ( 7.413 4.280 5.505) 10.177 3.218 ( -0.541 -0.312 -16.381) 16.393 3.314 ( 4.741 2.737 -10.354) 11.713 3.496 ( 0.013 0.008 5.043) 5.043 3.527 ( 2.633 1.520 0.648) 3.109 3.639 ( -2.008 -1.159 -5.901) 6.340 3.712 ( -0.153 -0.088 -12.867) 12.868 4.108 ( 1.631 0.942 7.058) 7.305 4.171 ( -0.260 -0.150 3.041) 3.056 4.344 ( 4.078 2.354 1.662) 4.993 4.397 ( 0.076 0.044 -1.282) 1.285 4.827 ( -6.472 -3.737 6.922) 10.186 4.946 ( -7.345 -4.240 -2.756) 8.918 5.038 ( -4.474 -2.583 -1.060) 5.274 5.055 ( -2.240 -1.293 -3.930) 4.705 5.438 ( 1.851 1.069 4.026) 4.558 5.522 ( -0.115 -0.067 -3.476) 3.478 5.738 ( -12.493 -7.213 4.194) 15.022 5.781 ( -12.486 -7.209 0.865) 14.444 6.150 ( -6.064 -3.501 4.087) 8.108 6.151 ( -5.712 -3.298 6.667) 9.378 6.260 ( -4.638 -2.677 0.675) 5.397 6.389 ( -0.510 -0.294 -7.642) 7.664 6.883 ( -5.784 -3.339 5.875) 8.895 7.060 ( 0.218 0.126 -10.865) 10.868 7.523 ( -0.478 -0.276 -0.744) 0.926 7.532 ( 0.264 0.152 -2.173) 2.194 7.978 ( 0.776 0.448 2.563) 2.715 7.993 ( 4.717 2.723 0.883) 5.518 8.162 ( 2.154 1.243 -0.257) 2.500 8.194 ( -3.308 -1.910 -2.937) 4.819 8.373 ( 0.274 0.158 5.068) 5.078 8.441 ( 0.991 0.572 -0.647) 1.314 8.588 ( 6.206 3.583 2.170) 7.487 8.673 ( 5.260 3.037 -5.642) 8.290 10.366 ( 5.506 3.179 2.990) 7.025 10.436 ( 6.966 4.022 -1.220) 8.135 10.580 ( 11.204 6.469 -0.710) 12.957 10.672 ( 11.892 6.866 -7.199) 15.504 11.529 ( -0.184 -0.106 9.867) 9.869 11.536 ( -0.648 -0.374 9.821) 9.850 11.871 ( 1.614 0.932 -2.669) 3.256 11.891 ( 1.399 0.808 -4.075) 4.383 11.945 ( 3.798 2.193 -3.459) 5.586 11.958 ( 1.572 0.908 -3.420) 3.872 12.098 ( -3.501 -2.021 1.207) 4.219 12.129 ( -4.218 -2.435 -1.602) 5.127 12.682 ( -4.574 -2.641 8.971) 10.410 12.885 ( -5.241 -3.026 -10.041) 11.724 14.715 ( -8.700 -5.023 5.515) 11.461 14.825 ( -8.682 -5.013 -4.890) 11.154 17.422 ( 0.504 0.291 2.878) 2.937 17.442 ( 1.190 0.687 4.961) 5.147 17.523 ( 1.004 0.579 -1.606) 1.980 17.637 ( 3.813 2.201 -8.727) 9.774 20.705 ( -0.866 -0.500 0.128) 1.008 20.708 ( -0.854 -0.493 -0.158) 0.998 22.216 ( 1.361 0.786 2.731) 3.151 22.275 ( 1.256 0.725 -2.710) 3.073 22.932 ( 23.000 13.279 13.505) 29.795 23.291 ( 25.758 14.871 -21.704) 36.820 24.324 ( -3.351 -1.935 -0.568) 3.911 24.331 ( -5.566 -3.214 -0.784) 6.475 24.531 ( 3.935 2.272 0.764) 4.607 24.538 ( 3.028 1.748 0.583) 3.544 24.738 ( -0.781 -0.451 8.923) 8.968 24.915 ( 0.814 0.470 -7.071) 7.133 24.997 ( 8.184 4.725 3.458) 10.063 25.123 ( 8.466 4.888 -7.198) 12.140 26.139 ( 4.802 2.772 5.235) 7.625 26.242 ( 3.145 1.816 -4.471) 5.760 27.755 ( -34.128 -19.704 25.099) 46.722 28.148 ( -28.738 -16.592 -14.055) 36.037 ======================= Grid point 185 (28/36) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( -0.092 -0.053 2.690) 2.692 1.550 ( -3.742 -2.160 -1.251) 4.498 1.807 ( 10.830 6.253 4.700) 13.360 1.835 ( 9.512 5.492 3.254) 11.456 2.141 ( 2.179 1.258 12.853) 13.097 2.323 ( 0.463 0.267 -1.431) 1.528 2.412 ( -4.720 -2.725 11.051) 12.322 2.508 ( -2.140 -1.235 -0.928) 2.640 2.768 ( 7.715 4.454 -1.789) 9.086 2.850 ( 2.640 1.524 -7.467) 8.065 3.075 ( 6.494 3.749 7.295) 10.462 3.224 ( 0.924 0.534 -6.370) 6.459 3.303 ( 2.879 1.662 3.143) 4.575 3.391 ( 1.930 1.114 -2.795) 3.575 3.537 ( 0.824 0.476 -1.925) 2.147 3.603 ( 1.640 0.947 -8.932) 9.130 3.629 ( 3.722 2.149 -0.518) 4.328 3.702 ( -1.019 -0.588 -6.406) 6.513 4.080 ( -4.302 -2.484 5.070) 7.098 4.096 ( -3.740 -2.159 0.399) 4.337 4.354 ( -2.393 -1.382 1.667) 3.227 4.387 ( 0.305 0.176 0.131) 0.376 4.679 ( -7.934 -4.580 0.125) 9.162 4.730 ( -10.716 -6.187 -4.434) 13.144 4.985 ( 0.369 0.213 1.377) 1.441 5.046 ( 0.627 0.362 -3.366) 3.443 5.395 ( -3.576 -2.065 2.849) 5.017 5.415 ( -5.203 -3.004 0.646) 6.043 5.612 ( -1.076 -0.621 4.720) 4.881 5.695 ( -0.315 -0.182 -1.853) 1.889 5.997 ( -6.295 -3.634 2.898) 7.825 6.005 ( -5.493 -3.172 2.292) 6.745 6.206 ( -0.852 -0.492 6.837) 6.907 6.387 ( 0.219 0.127 -8.487) 8.491 6.831 ( 0.246 0.142 13.148) 13.151 7.108 ( 2.952 1.704 -12.731) 13.180 7.518 ( 0.177 0.102 0.206) 0.290 7.546 ( 0.890 0.514 -3.103) 3.269 7.942 ( -2.300 -1.328 3.079) 4.066 8.017 ( -1.651 -0.953 -3.002) 3.556 8.134 ( -1.906 -1.100 -0.211) 2.211 8.167 ( -1.938 -1.119 -2.201) 3.139 8.388 ( 0.606 0.350 4.096) 4.155 8.456 ( 0.440 0.254 -1.738) 1.810 8.729 ( 5.751 3.320 2.624) 7.140 8.809 ( 6.260 3.614 -5.247) 8.932 10.482 ( 4.567 2.637 3.178) 6.157 10.568 ( 4.720 2.725 -4.674) 7.180 10.859 ( 12.771 7.373 2.563) 14.967 10.941 ( 11.455 6.613 -4.856) 14.090 11.495 ( -2.969 -1.714 6.761) 7.580 11.512 ( -1.426 -0.823 5.225) 5.479 11.862 ( -1.988 -1.148 -0.014) 2.295 11.870 ( -1.953 -1.128 -0.660) 2.350 11.996 ( -2.682 -1.549 0.476) 3.134 12.010 ( 1.485 0.858 -0.536) 1.797 12.041 ( -2.047 -1.182 -0.640) 2.449 12.092 ( 5.181 2.991 -5.711) 8.270 12.581 ( -4.328 -2.499 7.319) 8.862 12.762 ( -5.420 -3.129 -9.539) 11.409 14.542 ( -6.357 -3.670 5.373) 9.097 14.640 ( -7.247 -4.184 -3.974) 9.263 17.435 ( 0.652 0.376 1.633) 1.798 17.448 ( -0.306 -0.177 2.152) 2.181 17.565 ( 2.200 1.270 3.121) 4.024 17.709 ( 2.519 1.454 -8.897) 9.360 20.687 ( -0.705 -0.407 0.109) 0.822 20.689 ( -0.735 -0.425 -0.149) 0.862 22.248 ( 1.404 0.811 2.680) 3.132 22.306 ( 1.466 0.846 -2.760) 3.238 23.376 ( 15.552 8.979 15.907) 23.990 23.710 ( 11.177 6.453 -14.741) 19.593 24.200 ( -5.406 -3.121 1.307) 6.377 24.276 ( -0.178 -0.103 -7.337) 7.340 24.613 ( 3.294 1.902 2.347) 4.469 24.624 ( 3.902 2.253 1.116) 4.641 24.731 ( 0.084 0.049 8.627) 8.628 24.925 ( 0.318 0.184 -9.362) 9.369 25.221 ( 10.842 6.260 3.422) 12.979 25.336 ( 9.856 5.690 -7.316) 13.529 26.248 ( 4.859 2.805 4.135) 6.969 26.309 ( 2.742 1.583 -1.588) 3.543 27.062 ( -26.791 -15.468 24.487) 39.455 27.513 ( -26.341 -15.208 -18.517) 35.609 ======================= Grid point 186 (29/36) ======================= q-point: ( 0.44 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( -3.232 -1.866 5.392) 6.557 1.483 ( -0.002 -0.001 0.698) 0.698 2.022 ( 6.884 3.975 7.782) 11.125 2.023 ( 5.524 3.189 8.535) 10.656 2.198 ( 1.160 0.670 5.235) 5.404 2.284 ( -2.917 -1.684 -1.275) 3.602 2.315 ( -2.687 -1.552 14.337) 14.669 2.491 ( -0.027 -0.016 -5.207) 5.207 2.967 ( 7.899 4.560 -4.222) 10.050 2.976 ( 8.195 4.731 -0.040) 9.463 3.172 ( 3.651 2.108 8.766) 9.727 3.234 ( -1.056 -0.609 1.423) 1.874 3.315 ( -3.083 -1.780 1.200) 3.756 3.345 ( -6.511 -3.759 -4.736) 8.885 3.482 ( -2.688 -1.552 -8.807) 9.338 3.546 ( -2.145 -1.239 -10.292) 10.586 3.702 ( 0.556 0.321 -2.419) 2.503 3.732 ( 1.404 0.811 -4.566) 4.845 4.032 ( 2.457 1.418 3.540) 4.536 4.118 ( 3.895 2.249 -6.517) 7.918 4.275 ( -4.929 -2.846 2.950) 6.411 4.388 ( 0.329 0.190 -3.533) 3.553 4.490 ( -7.118 -4.109 -2.159) 8.498 4.552 ( -3.781 -2.183 -3.428) 5.551 5.015 ( 1.170 0.675 2.398) 2.752 5.060 ( 0.447 0.258 -1.512) 1.598 5.340 ( -1.303 -0.752 3.312) 3.638 5.343 ( -1.552 -0.896 2.340) 2.948 5.598 ( -0.361 -0.209 5.681) 5.696 5.677 ( -0.802 -0.463 -0.467) 1.037 5.903 ( -1.966 -1.135 3.397) 4.086 5.935 ( -1.171 -0.676 0.404) 1.411 6.201 ( 0.087 0.050 8.236) 8.237 6.394 ( 0.251 0.145 -8.848) 8.853 6.852 ( 0.867 0.500 17.416) 17.444 7.160 ( 1.304 0.753 -11.405) 11.504 7.529 ( 0.535 0.309 -0.867) 1.065 7.565 ( 0.599 0.346 -4.608) 4.660 7.901 ( -1.092 -0.630 1.834) 2.225 7.972 ( -1.478 -0.853 -4.363) 4.684 8.103 ( -0.810 -0.468 -0.231) 0.963 8.117 ( -1.584 -0.915 -1.029) 2.099 8.394 ( 0.035 0.020 3.564) 3.564 8.462 ( 0.123 0.071 -2.246) 2.251 8.823 ( 2.253 1.301 3.452) 4.323 8.916 ( 2.673 1.543 -5.784) 6.556 10.557 ( 1.855 1.071 3.194) 3.846 10.642 ( 1.748 1.009 -4.989) 5.382 11.114 ( 8.573 4.950 1.609) 10.029 11.152 ( 6.147 3.549 -2.100) 7.402 11.404 ( -4.533 -2.617 6.873) 8.639 11.468 ( -1.946 -1.124 1.193) 2.544 11.814 ( -1.533 -0.885 0.103) 1.774 11.829 ( -1.245 -0.719 -0.906) 1.700 11.943 ( -1.383 -0.799 0.910) 1.838 11.970 ( -1.393 -0.804 -1.286) 2.060 12.084 ( 1.900 1.097 3.808) 4.395 12.197 ( 3.095 1.787 -6.883) 7.756 12.500 ( -2.285 -1.320 5.865) 6.431 12.661 ( -2.926 -1.689 -8.916) 9.534 14.443 ( -2.303 -1.330 4.834) 5.517 14.522 ( -2.875 -1.660 -2.693) 4.275 17.441 ( -0.219 -0.126 2.045) 2.060 17.447 ( 0.330 0.190 0.583) 0.696 17.603 ( 0.963 0.556 4.313) 4.454 17.747 ( 0.850 0.491 -8.463) 8.520 20.675 ( -0.272 -0.157 0.072) 0.322 20.677 ( -0.292 -0.168 -0.123) 0.358 22.272 ( 0.619 0.357 2.765) 2.856 22.333 ( 0.700 0.404 -2.888) 2.999 23.608 ( 5.062 2.922 14.854) 15.963 23.832 ( 1.544 0.891 -6.037) 6.295 24.114 ( -2.000 -1.155 4.300) 4.881 24.305 ( 1.479 0.854 -14.060) 14.163 24.670 ( 1.448 0.836 3.283) 3.684 24.686 ( 1.284 0.741 2.668) 3.052 24.739 ( 0.491 0.284 6.793) 6.816 24.931 ( 0.169 0.097 -10.037) 10.039 25.435 ( 6.486 3.745 1.932) 7.735 25.519 ( 5.115 2.953 -6.636) 8.884 26.354 ( 4.005 2.313 4.225) 6.264 26.376 ( 3.946 2.278 5.202) 6.915 26.585 ( -14.770 -8.527 17.709) 24.586 27.041 ( -13.367 -7.718 -21.524) 26.487 ======================= Grid point 192 (30/36) ======================= q-point: ( 0.11 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( 4.149 7.186 14.583) 16.779 1.417 ( 6.631 11.486 14.289) 19.495 1.652 ( -1.413 -2.448 -13.398) 13.693 1.732 ( -1.298 -2.247 -13.450) 13.698 2.187 ( -3.779 -6.545 7.700) 10.789 2.319 ( 0.935 1.619 -3.422) 3.900 2.478 ( -1.247 -2.159 13.580) 13.807 2.512 ( 4.578 7.930 25.807) 27.384 2.658 ( 2.816 4.878 11.477) 12.785 2.799 ( 1.398 2.422 -12.029) 12.350 2.859 ( 1.943 3.365 -4.633) 6.047 3.111 ( 2.559 4.433 3.399) 6.145 3.242 ( 0.107 0.186 -19.759) 19.761 3.264 ( 2.531 4.384 -11.593) 12.650 3.459 ( -1.684 -2.917 4.508) 5.627 3.550 ( 1.691 2.929 5.118) 6.135 3.624 ( -1.916 -3.318 -7.411) 8.343 3.762 ( 1.780 3.083 -11.726) 12.254 4.086 ( 1.488 2.578 7.957) 8.495 4.193 ( 2.285 3.958 3.197) 5.577 4.309 ( 2.461 4.262 -1.669) 5.196 4.369 ( -0.097 -0.167 -1.571) 1.583 4.857 ( -4.696 -8.134 9.114) 13.087 5.018 ( -4.437 -7.685 -4.898) 10.136 5.038 ( -0.510 -0.884 -0.105) 1.026 5.080 ( -2.416 -4.185 -2.354) 5.376 5.422 ( 2.205 3.819 4.561) 6.344 5.525 ( 2.267 3.927 -4.610) 6.466 5.821 ( -9.036 -15.651 5.044) 18.763 5.865 ( -10.518 -18.217 1.879) 21.119 6.156 ( -2.379 -4.120 7.512) 8.891 6.221 ( -1.955 -3.385 6.458) 7.549 6.295 ( -3.642 -6.308 -3.870) 8.248 6.377 ( -1.246 -2.159 -6.769) 7.214 6.909 ( -5.179 -8.971 4.389) 11.250 7.073 ( -1.014 -1.756 -11.181) 11.364 7.504 ( -0.463 -0.802 0.621) 1.115 7.549 ( 0.300 0.519 -3.032) 3.091 7.960 ( 4.063 7.038 1.571) 8.277 7.975 ( 3.326 5.760 0.693) 6.687 8.153 ( 0.427 0.739 2.515) 2.656 8.220 ( -1.491 -2.582 -3.331) 4.471 8.360 ( -0.533 -0.923 4.933) 5.046 8.434 ( 0.558 0.966 -0.911) 1.440 8.555 ( 3.474 6.017 2.173) 7.280 8.641 ( 2.713 4.700 -5.409) 7.662 10.327 ( 3.155 5.464 3.594) 7.261 10.408 ( 4.619 8.000 -0.504) 9.251 10.503 ( 5.373 9.305 -1.858) 10.905 10.606 ( 6.581 11.399 -7.919) 15.361 11.518 ( -0.261 -0.453 11.536) 11.548 11.556 ( 0.887 1.536 10.789) 10.933 11.847 ( 1.376 2.383 -6.011) 6.611 11.877 ( 1.756 3.042 -6.133) 7.068 11.927 ( 0.432 0.748 -0.340) 0.928 11.956 ( 1.249 2.163 -4.059) 4.766 12.119 ( -1.977 -3.424 1.461) 4.215 12.152 ( -2.358 -4.084 -1.705) 5.014 12.709 ( -2.663 -4.612 9.314) 10.729 12.915 ( -2.858 -4.950 -10.088) 11.594 14.768 ( -5.136 -8.896 5.528) 11.665 14.878 ( -4.830 -8.366 -4.974) 10.865 17.406 ( 0.074 0.128 4.974) 4.977 17.452 ( 1.548 2.681 4.884) 5.782 17.520 ( 0.127 0.220 -4.278) 4.286 17.607 ( 2.055 3.559 -8.065) 9.052 20.710 ( -0.507 -0.878 0.139) 1.023 20.713 ( -0.467 -0.808 -0.166) 0.948 22.209 ( 0.816 1.413 2.755) 3.202 22.268 ( 0.695 1.204 -2.634) 2.979 22.790 ( 13.472 23.335 12.084) 29.531 23.127 ( 16.508 28.593 -21.425) 39.358 24.339 ( -2.233 -3.867 0.745) 4.527 24.365 ( -2.802 -4.854 -1.370) 5.770 24.506 ( 1.940 3.360 0.798) 3.961 24.520 ( 1.397 2.420 0.052) 2.795 24.753 ( -0.079 -0.137 8.844) 8.845 24.911 ( 2.289 3.965 -1.475) 4.810 24.958 ( 2.667 4.619 -1.741) 5.611 25.066 ( 3.906 6.765 -6.944) 10.451 26.110 ( 2.669 4.622 5.556) 7.704 26.223 ( 1.783 3.089 -5.046) 6.179 27.963 ( -20.143 -34.888 23.550) 46.664 28.318 ( -15.968 -27.658 -12.300) 34.223 ======================= Grid point 193 (31/36) ======================= q-point: ( 0.22 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( 2.167 -0.410 5.231) 5.677 1.608 ( -0.534 4.281 -3.784) 5.738 1.677 ( 4.919 2.341 1.010) 5.541 1.759 ( 8.072 6.182 -0.035) 10.167 2.106 ( 0.351 -2.110 13.556) 13.724 2.351 ( -0.465 3.255 -4.735) 5.764 2.439 ( -0.719 -1.419 12.423) 12.525 2.601 ( -2.768 4.264 3.659) 6.264 2.700 ( 0.187 2.187 5.546) 5.965 2.889 ( 1.795 7.795 -8.703) 11.821 2.962 ( 8.014 0.881 6.841) 10.573 3.183 ( 3.363 -0.465 -6.737) 7.544 3.268 ( 2.038 0.909 -2.242) 3.163 3.336 ( 3.127 1.227 -4.672) 5.754 3.440 ( 2.749 -3.178 -2.714) 5.002 3.557 ( -0.865 -3.366 -10.495) 11.055 3.653 ( 2.830 8.005 6.213) 10.521 3.825 ( -1.332 7.345 -9.183) 11.834 4.108 ( -3.083 -0.595 7.049) 7.717 4.192 ( -5.430 1.054 2.212) 5.957 4.318 ( 1.849 -5.757 1.925) 6.346 4.357 ( 0.457 -3.470 -1.800) 3.936 4.705 ( -3.399 -7.465 6.492) 10.461 4.832 ( -7.861 -6.868 -5.019) 11.582 5.011 ( -1.976 -0.240 -0.304) 2.014 5.064 ( 0.536 2.963 -4.175) 5.148 5.414 ( -4.848 -4.370 3.569) 7.439 5.492 ( -4.414 -6.413 1.764) 7.983 5.599 ( -4.041 -2.514 0.971) 4.857 5.698 ( 2.613 -0.356 -1.726) 3.152 6.039 ( -7.283 -5.282 3.937) 9.821 6.106 ( -6.104 -3.850 2.312) 7.578 6.192 ( -0.518 -4.316 5.290) 6.847 6.344 ( 1.027 -4.047 -6.986) 8.138 6.801 ( -0.528 -3.914 10.901) 11.594 7.087 ( 1.853 2.054 -15.682) 15.924 7.501 ( 0.348 0.242 2.670) 2.704 7.577 ( 1.011 3.642 -3.578) 5.205 7.982 ( -2.508 -0.054 3.381) 4.210 8.039 ( 0.207 1.109 0.473) 1.224 8.134 ( -2.045 -2.379 -0.396) 3.162 8.211 ( -1.570 0.988 -3.539) 3.996 8.355 ( 1.488 -1.617 4.425) 4.940 8.444 ( 0.445 -0.677 -3.086) 3.191 8.690 ( 4.766 6.543 2.083) 8.359 8.754 ( 5.042 5.351 -3.901) 8.323 10.440 ( 3.982 4.491 3.321) 6.859 10.538 ( 3.811 4.851 -5.063) 7.980 10.743 ( 9.424 10.935 2.681) 14.683 10.849 ( 9.506 9.890 -5.297) 14.704 11.501 ( -1.192 -0.627 8.604) 8.709 11.572 ( -1.151 2.292 5.334) 5.918 11.870 ( -0.520 -0.858 -0.152) 1.015 11.887 ( -0.963 -1.163 -0.784) 1.701 11.964 ( 2.922 0.973 -1.271) 3.331 12.014 ( 0.120 0.495 -2.320) 2.375 12.057 ( -1.145 -1.756 -1.796) 2.761 12.066 ( -1.192 -1.777 -2.541) 3.322 12.610 ( -3.554 -4.797 8.033) 10.008 12.803 ( -4.291 -5.272 -9.960) 12.059 14.591 ( -5.785 -7.305 6.274) 11.234 14.711 ( -6.012 -5.910 -5.145) 9.876 17.412 ( 0.664 -0.297 4.638) 4.695 17.490 ( -1.064 3.001 1.120) 3.376 17.537 ( 2.075 0.594 0.657) 2.256 17.677 ( 2.726 1.979 -8.642) 9.275 20.692 ( -0.614 -0.805 0.199) 1.032 20.696 ( -0.618 -0.652 -0.236) 0.929 22.243 ( 1.072 1.954 2.588) 3.416 22.298 ( 1.136 1.719 -2.568) 3.292 23.233 ( 14.312 15.815 15.760) 26.520 23.599 ( 12.450 14.180 -18.555) 26.464 24.236 ( -4.319 -6.019 0.441) 7.421 24.279 ( -1.316 -2.126 -4.704) 5.327 24.567 ( 2.380 1.361 2.729) 3.869 24.593 ( 3.332 3.558 0.344) 4.887 24.765 ( -0.354 3.234 8.927) 9.501 24.956 ( -0.210 3.829 -8.760) 9.563 25.128 ( 8.116 8.436 2.911) 12.062 25.234 ( 8.055 6.336 -6.870) 12.338 26.207 ( 3.616 3.899 4.487) 6.958 26.284 ( 2.168 2.312 -2.916) 4.307 27.286 ( -22.661 -26.335 25.731) 43.234 27.730 ( -21.375 -24.751 -17.270) 36.983 ======================= Grid point 194 (32/36) ======================= q-point: ( 0.33 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( -0.608 -0.890 2.262) 2.506 1.576 ( -5.907 2.574 2.021) 6.753 1.780 ( 9.564 -3.141 3.750) 10.742 2.005 ( 9.175 2.963 3.367) 10.213 2.152 ( 3.980 2.234 11.699) 12.558 2.342 ( -3.995 2.920 3.375) 5.990 2.427 ( -3.863 4.269 9.300) 10.938 2.554 ( -4.110 4.669 -5.175) 8.091 2.782 ( 7.964 1.003 2.036) 8.281 3.010 ( 2.902 8.998 -8.004) 12.388 3.090 ( 6.629 -1.393 11.073) 12.981 3.219 ( 1.402 -0.970 -1.231) 2.103 3.297 ( 1.616 -1.686 1.472) 2.761 3.384 ( -0.002 -2.394 -4.398) 5.008 3.449 ( 0.447 -4.630 -8.011) 9.263 3.512 ( 3.176 -4.384 -14.042) 15.049 3.734 ( -4.079 5.494 -0.060) 6.843 3.831 ( -4.431 4.523 0.854) 6.389 3.994 ( -3.059 -5.117 1.827) 6.236 4.112 ( -2.895 -1.635 -1.321) 3.577 4.257 ( 0.310 -4.015 -3.616) 5.413 4.388 ( 4.115 1.949 2.014) 4.979 4.601 ( -4.644 -1.110 1.310) 4.951 4.643 ( -9.043 -2.621 -3.704) 10.117 5.018 ( 0.666 2.287 2.291) 3.304 5.079 ( -1.784 2.509 -3.566) 4.711 5.314 ( -0.523 -3.798 1.744) 4.212 5.374 ( -2.461 -4.301 1.842) 5.287 5.573 ( 0.352 -0.512 4.609) 4.651 5.745 ( -2.226 3.514 -0.645) 4.209 5.868 ( -2.256 -6.318 2.629) 7.206 5.990 ( -4.684 -1.702 0.635) 5.024 6.173 ( 1.997 -3.331 7.060) 8.058 6.330 ( 2.878 -5.796 -6.868) 9.437 6.788 ( 2.336 -3.358 15.802) 16.322 7.146 ( 2.331 1.387 -17.321) 17.533 7.518 ( -0.607 3.320 5.846) 6.750 7.652 ( 0.610 7.968 -5.260) 9.567 7.931 ( -3.009 -0.160 2.807) 4.118 8.010 ( -3.243 -0.129 -3.303) 4.631 8.090 ( -0.089 -2.640 1.298) 2.944 8.154 ( -3.688 -1.043 -2.110) 4.375 8.361 ( 1.699 -3.052 2.602) 4.356 8.439 ( 1.023 -2.564 -3.552) 4.499 8.816 ( 2.650 5.357 2.602) 6.518 8.887 ( 3.989 4.325 -4.192) 7.224 10.535 ( 2.771 2.764 3.241) 5.081 10.626 ( 2.194 2.414 -4.699) 5.721 10.991 ( 9.004 6.941 1.152) 11.427 11.087 ( 8.051 5.744 -1.760) 10.045 11.466 ( -3.279 1.940 6.001) 7.109 11.564 ( -3.839 4.552 2.302) 6.384 11.825 ( -2.077 -2.403 0.286) 3.189 11.842 ( -1.884 -1.982 -0.807) 2.851 11.958 ( -1.845 -1.929 0.851) 2.801 11.984 ( -1.836 -2.263 -1.032) 3.091 12.042 ( 3.967 0.627 2.610) 4.790 12.153 ( 4.373 2.910 -6.596) 8.432 12.502 ( -2.668 -5.877 6.632) 9.255 12.680 ( -3.594 -5.344 -9.777) 11.707 14.450 ( -3.190 -5.319 7.293) 9.573 14.582 ( -4.579 -1.600 -5.224) 7.129 17.420 ( 0.618 -0.405 4.190) 4.254 17.489 ( -1.712 2.558 -0.688) 3.154 17.582 ( 2.008 0.465 3.480) 4.044 17.729 ( 1.770 0.677 -8.602) 8.808 20.676 ( -0.353 -0.595 0.250) 0.736 20.682 ( -0.439 -0.348 -0.296) 0.634 22.277 ( 0.470 2.104 2.642) 3.410 22.334 ( 0.707 1.931 -2.608) 3.321 23.533 ( 8.084 6.097 15.555) 18.560 23.801 ( 3.476 2.154 -8.634) 9.554 24.122 ( -2.401 -4.299 3.695) 6.156 24.289 ( 1.861 1.741 -13.134) 13.379 24.612 ( 2.433 -0.747 4.978) 5.591 24.673 ( 2.310 2.297 -0.505) 3.297 24.797 ( -1.270 5.452 8.165) 9.900 24.985 ( -1.998 5.857 -9.439) 11.286 25.355 ( 8.597 7.178 1.516) 11.302 25.432 ( 8.310 3.711 -6.154) 10.987 26.305 ( 4.107 2.728 3.736) 6.187 26.339 ( 2.459 1.387 1.247) 3.086 26.734 ( -16.799 -17.023 21.656) 32.264 27.186 ( -17.004 -17.065 -20.165) 31.417 ======================= Grid point 195 (33/36) ======================= q-point: ( 0.44 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( -1.092 1.892 6.571) 6.925 1.524 ( -1.781 3.084 -2.328) 4.254 1.875 ( 4.737 -8.205 11.219) 14.684 2.056 ( 4.697 -8.135 -1.372) 9.493 2.244 ( -2.809 4.866 10.740) 12.121 2.319 ( -2.536 4.392 12.717) 13.692 2.386 ( -4.206 7.285 3.552) 9.131 2.553 ( -3.221 5.579 -7.661) 10.009 2.935 ( 2.739 -4.745 6.080) 8.184 3.072 ( -0.235 0.408 1.944) 2.001 3.158 ( 2.228 -3.860 6.830) 8.156 3.205 ( 0.498 -0.862 6.105) 6.185 3.274 ( -0.038 0.065 -2.803) 2.804 3.321 ( 0.101 -0.175 -10.271) 10.272 3.429 ( 1.312 -2.272 -12.341) 12.617 3.546 ( 0.477 -0.825 -15.709) 15.738 3.733 ( -1.925 3.335 -1.123) 4.011 3.766 ( -1.300 2.252 -4.739) 5.406 3.972 ( 4.621 -8.004 3.572) 9.909 4.018 ( 3.072 -5.322 -1.717) 6.380 4.369 ( -3.677 6.369 -1.047) 7.429 4.411 ( -0.623 1.079 -2.794) 3.059 4.486 ( -2.662 4.610 1.557) 5.546 4.567 ( -1.614 2.796 -2.079) 3.840 5.039 ( -0.939 1.627 1.073) 2.164 5.074 ( -0.892 1.545 -2.468) 3.046 5.294 ( 1.591 -2.756 4.076) 5.171 5.335 ( 0.535 -0.926 0.280) 1.105 5.579 ( 0.865 -1.499 8.885) 9.052 5.702 ( -1.647 2.853 -1.069) 3.463 5.861 ( 1.236 -2.141 3.297) 4.121 5.928 ( 0.280 -0.486 -1.945) 2.025 6.176 ( 1.936 -3.353 7.157) 8.137 6.326 ( 3.774 -6.537 -6.584) 10.016 6.794 ( 2.409 -4.172 17.391) 18.045 7.174 ( 0.248 -0.429 -17.890) 17.897 7.532 ( -2.808 4.864 8.246) 9.976 7.710 ( -4.940 8.557 -6.899) 12.051 7.898 ( -0.247 0.428 1.948) 2.010 7.971 ( -0.421 0.729 -3.936) 4.025 8.077 ( 1.110 -1.923 1.492) 2.675 8.111 ( -0.051 0.089 -1.849) 1.851 8.359 ( 1.988 -3.443 2.372) 4.629 8.435 ( 1.798 -3.115 -3.597) 5.087 8.867 ( -1.671 2.894 3.014) 4.499 8.945 ( -0.825 1.430 -4.650) 4.934 10.574 ( -0.329 0.569 3.347) 3.411 10.656 ( -0.186 0.321 -4.555) 4.570 11.147 ( 1.303 -2.257 0.780) 2.720 11.157 ( 0.416 -0.720 -0.668) 1.067 11.455 ( -3.657 6.334 6.686) 9.909 11.541 ( -4.446 7.701 -0.147) 8.894 11.787 ( 0.912 -1.579 0.303) 1.848 11.813 ( 0.477 -0.826 -1.475) 1.756 11.933 ( 0.166 -0.287 0.925) 0.983 11.956 ( 0.349 -0.604 -0.975) 1.199 12.087 ( 0.376 -0.651 4.539) 4.601 12.216 ( -0.072 0.125 -6.930) 6.932 12.439 ( 2.708 -4.691 6.055) 8.124 12.614 ( 1.745 -3.023 -9.854) 10.454 14.395 ( 1.496 -2.592 7.887) 8.435 14.534 ( -1.134 1.964 -5.375) 5.834 17.423 ( 0.282 -0.488 4.049) 4.088 17.487 ( -1.446 2.504 -0.717) 2.979 17.602 ( 0.345 -0.597 3.784) 3.847 17.748 ( 0.211 -0.365 -8.475) 8.486 20.670 ( 0.162 -0.280 0.271) 0.422 20.676 ( 0.008 -0.014 -0.322) 0.322 22.293 ( -0.897 1.554 2.731) 3.268 22.351 ( -0.765 1.326 -2.700) 3.104 23.627 ( 0.562 -0.974 14.179) 14.224 23.829 ( 0.675 -1.169 -5.182) 5.354 24.083 ( 0.951 -1.648 6.209) 6.494 24.322 ( -0.527 0.913 -15.894) 15.929 24.630 ( 1.248 -2.161 5.847) 6.358 24.705 ( -0.289 0.500 -0.904) 1.072 24.815 ( -3.017 5.226 7.727) 9.804 24.998 ( -3.563 6.171 -9.520) 11.892 25.484 ( -0.653 1.130 -0.077) 1.308 25.531 ( 1.026 -1.778 -5.379) 5.757 26.372 ( 0.403 -0.698 4.784) 4.852 26.412 ( 0.689 -1.193 16.552) 16.609 26.442 ( 1.795 -3.109 6.788) 7.679 26.927 ( 1.948 -3.374 -22.584) 22.917 ======================= Grid point 203 (34/36) ======================= q-point: ( 0.22 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 0.526 0.911 5.496) 5.596 1.608 ( -0.356 -0.617 -7.785) 7.817 1.737 ( 1.516 2.626 10.771) 11.190 1.902 ( 1.307 2.264 -3.959) 4.744 2.122 ( 3.625 6.279 16.050) 17.612 2.397 ( 1.187 2.055 -5.362) 5.863 2.472 ( 2.404 4.165 11.163) 12.154 2.675 ( -0.808 -1.400 -2.362) 2.862 2.722 ( 2.817 4.880 8.774) 10.427 2.951 ( 0.335 0.581 7.847) 7.876 3.069 ( 4.651 8.055 -2.273) 9.575 3.194 ( 0.791 1.370 -8.583) 8.727 3.270 ( 0.513 0.888 -3.674) 3.815 3.347 ( -3.208 -5.556 0.290) 6.422 3.391 ( 1.760 3.048 -10.496) 11.070 3.497 ( -1.972 -3.415 -10.585) 11.295 3.816 ( 3.214 5.567 4.325) 7.747 3.875 ( -1.491 -2.583 -0.843) 3.099 4.022 ( -4.020 -6.962 4.736) 9.330 4.141 ( -6.497 -11.253 -4.785) 13.847 4.270 ( -0.431 -0.747 1.517) 1.745 4.301 ( 4.357 7.546 -2.473) 9.058 4.632 ( 0.044 0.077 3.714) 3.715 4.713 ( -3.181 -5.510 -2.035) 6.680 5.024 ( 0.724 1.254 3.146) 3.463 5.125 ( 1.322 2.290 -4.602) 5.308 5.310 ( -3.141 -5.441 2.728) 6.849 5.344 ( -2.896 -5.016 -0.995) 5.877 5.602 ( -0.503 -0.871 5.813) 5.899 5.725 ( 1.614 2.795 -4.613) 5.630 5.948 ( -3.427 -5.936 4.876) 8.412 5.992 ( -3.053 -5.288 -0.585) 6.134 6.113 ( -2.054 -3.558 6.561) 7.741 6.259 ( -2.382 -4.125 -6.388) 7.968 6.750 ( -0.748 -1.296 15.450) 15.522 7.130 ( 1.274 2.207 -19.239) 19.407 7.550 ( 2.586 4.480 6.389) 8.220 7.681 ( 3.972 6.879 -4.860) 9.312 7.972 ( -0.719 -1.245 3.198) 3.506 8.037 ( -0.472 -0.818 -0.638) 1.140 8.076 ( -2.168 -3.755 4.192) 6.031 8.201 ( -1.170 -2.027 -4.183) 4.793 8.315 ( -1.351 -2.340 1.108) 2.920 8.405 ( -1.754 -3.039 -5.515) 6.536 8.823 ( 3.725 6.452 2.067) 7.731 8.873 ( 3.647 6.317 -2.646) 7.759 10.526 ( 2.247 3.892 3.644) 5.786 10.615 ( 1.821 3.154 -4.747) 5.983 10.973 ( 6.263 10.847 1.775) 12.651 11.019 ( 4.358 7.548 -2.593) 9.093 11.517 ( 1.114 1.929 7.857) 8.167 11.622 ( 1.716 2.971 0.022) 3.431 11.841 ( -1.534 -2.657 0.234) 3.077 11.846 ( -1.336 -2.315 -0.380) 2.700 11.964 ( -1.395 -2.416 0.941) 2.944 11.987 ( -1.755 -3.040 -0.549) 3.553 11.997 ( 1.121 1.941 2.222) 3.156 12.127 ( 2.402 4.161 -6.787) 8.316 12.493 ( -4.098 -7.098 7.018) 10.791 12.684 ( -3.959 -6.856 -10.397) 13.069 14.452 ( -3.724 -6.450 8.839) 11.558 14.616 ( -2.129 -3.688 -6.748) 7.979 17.413 ( 0.190 0.328 5.768) 5.781 17.534 ( 0.375 0.649 -3.753) 3.827 17.552 ( 1.008 1.746 4.862) 5.264 17.714 ( 0.980 1.698 -8.537) 8.759 20.676 ( -0.415 -0.719 0.348) 0.901 20.684 ( -0.323 -0.559 -0.391) 0.754 22.286 ( 1.302 2.256 2.557) 3.650 22.339 ( 1.305 2.261 -2.381) 3.533 23.489 ( 5.502 9.530 15.938) 19.367 23.778 ( 2.343 4.058 -10.051) 11.089 24.120 ( -2.926 -5.068 3.611) 6.877 24.280 ( 1.426 2.470 -12.975) 13.285 24.588 ( 0.541 0.937 5.445) 5.551 24.664 ( 1.959 3.392 -1.544) 4.211 24.840 ( 2.239 3.879 9.403) 10.415 25.049 ( 2.921 5.060 -9.901) 11.497 25.313 ( 5.820 10.080 0.453) 11.648 25.362 ( 3.798 6.579 -4.987) 9.087 26.282 ( 2.147 3.719 3.729) 5.687 26.324 ( 0.960 1.663 -0.116) 1.924 26.796 ( -13.166 -22.804 23.070) 35.008 27.251 ( -13.285 -23.010 -19.687) 33.069 ======================= Grid point 204 (35/36) ======================= q-point: ( 0.33 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( 0.147 4.369 6.707) 8.006 1.595 ( -3.093 0.132 -0.663) 3.166 1.743 ( 2.322 -2.576 6.399) 7.279 1.914 ( 3.255 -5.995 -4.509) 8.177 2.253 ( 2.810 3.715 15.998) 16.662 2.442 ( -1.127 6.800 4.387) 8.171 2.532 ( -4.065 5.183 2.542) 7.060 2.648 ( -0.348 4.736 7.309) 8.716 2.848 ( 4.269 4.803 0.795) 6.475 3.004 ( 5.854 -2.282 8.494) 10.565 3.141 ( -2.290 -1.780 6.824) 7.415 3.185 ( -0.855 -2.634 -0.706) 2.858 3.249 ( 0.161 -3.079 0.008) 3.083 3.315 ( 1.384 0.901 -14.508) 14.602 3.411 ( -1.095 -1.755 -15.505) 15.642 3.477 ( 3.840 -0.532 -15.751) 16.221 3.731 ( -1.900 -8.578 1.218) 8.869 3.852 ( -4.061 -0.419 -6.688) 7.835 3.920 ( -2.222 0.176 3.957) 4.541 3.983 ( -3.203 -2.565 -0.634) 4.153 4.319 ( 5.444 1.232 5.511) 7.844 4.461 ( 3.217 4.944 -4.400) 7.359 4.605 ( -4.637 -0.817 1.917) 5.084 4.643 ( -2.885 4.358 -0.570) 5.258 5.053 ( 0.795 1.238 3.299) 3.612 5.139 ( -2.174 3.337 -4.690) 6.153 5.244 ( 0.292 -3.340 3.145) 4.597 5.306 ( 1.025 -1.460 -2.384) 2.978 5.555 ( -1.301 -2.719 11.665) 12.048 5.784 ( -0.121 1.056 -5.435) 5.538 5.825 ( -3.013 2.383 3.601) 5.265 5.934 ( -1.177 -3.554 -2.285) 4.386 6.060 ( 2.803 -7.642 5.868) 10.035 6.200 ( 1.806 -6.402 -5.853) 8.860 6.740 ( 0.662 -1.268 18.361) 18.416 7.165 ( 0.717 0.958 -20.087) 20.123 7.648 ( -0.018 8.729 9.348) 12.790 7.820 ( 2.093 8.407 -4.383) 9.710 7.928 ( -2.838 -0.132 2.703) 3.921 7.997 ( -2.008 -2.420 2.212) 3.845 8.031 ( 0.832 -2.325 0.678) 2.561 8.139 ( -3.653 -0.096 -3.859) 5.315 8.280 ( 1.735 -4.875 -1.012) 5.272 8.354 ( 1.301 -5.515 -6.065) 8.301 8.915 ( 0.586 4.115 2.295) 4.748 8.969 ( 1.158 3.675 -2.851) 4.793 10.580 ( 0.796 1.609 3.620) 4.041 10.656 ( 0.705 0.901 -3.513) 3.695 11.108 ( 2.195 3.743 0.078) 4.340 11.141 ( 2.820 1.529 -1.201) 3.425 11.564 ( -0.788 6.291 8.069) 10.262 11.668 ( -0.883 3.782 -0.115) 3.886 11.778 ( -1.770 -2.242 -1.130) 3.072 11.819 ( -1.670 1.808 -3.127) 3.979 11.928 ( -0.483 -1.289 0.791) 1.587 11.947 ( -0.449 -1.429 -0.856) 1.725 12.059 ( 3.153 1.617 5.918) 6.898 12.206 ( 2.362 2.450 -4.867) 5.939 12.354 ( -1.758 -8.654 5.704) 10.513 12.559 ( -1.603 -6.632 -11.861) 13.683 14.361 ( -0.963 -3.398 11.358) 11.894 14.569 ( -1.322 -0.037 -8.473) 8.575 17.420 ( 0.129 0.204 6.203) 6.208 17.535 ( -1.280 2.062 -0.637) 2.509 17.583 ( 1.261 -0.399 1.947) 2.354 17.738 ( 0.632 0.288 -8.712) 8.739 20.666 ( -0.099 -0.402 0.454) 0.614 20.676 ( -0.125 -0.226 -0.500) 0.563 22.320 ( 0.057 1.973 2.707) 3.350 22.375 ( 0.167 2.002 -2.420) 3.145 23.595 ( 1.976 0.672 13.782) 13.939 23.801 ( 0.516 -1.335 -5.932) 6.103 24.061 ( -0.351 -1.605 8.176) 8.339 24.337 ( 0.924 2.522 -17.250) 17.458 24.602 ( 0.623 -0.263 6.940) 6.973 24.712 ( 0.635 1.561 -3.043) 3.479 24.898 ( -0.530 4.314 9.995) 10.900 25.126 ( -1.728 7.538 -11.058) 13.493 25.465 ( 3.973 0.303 -2.242) 4.572 25.488 ( 3.807 5.402 -3.116) 7.306 26.332 ( 1.381 -1.626 10.121) 10.344 26.356 ( 1.789 0.389 6.556) 6.806 26.458 ( -6.104 -8.748 11.383) 15.600 26.900 ( -6.257 -11.197 -21.985) 25.453 ======================= Grid point 213 (36/36) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( -0.000 -0.000 15.995) 15.995 1.593 ( -0.000 -0.000 3.500) 3.500 1.678 ( -0.000 -0.000 -3.160) 3.160 1.858 ( -0.000 -0.000 -11.350) 11.350 2.283 ( -0.000 -0.000 17.207) 17.207 2.547 ( -0.000 -0.000 -8.346) 8.346 2.565 ( 0.000 0.000 16.516) 16.516 2.717 ( -0.000 -0.000 25.145) 25.145 2.897 ( 0.000 0.000 -13.176) 13.176 3.025 ( -0.000 -0.000 -1.103) 1.103 3.093 ( -0.000 -0.000 9.844) 9.844 3.094 ( -0.000 -0.000 11.468) 11.468 3.218 ( -0.000 -0.000 -2.872) 2.872 3.384 ( -0.000 -0.000 -18.456) 18.456 3.386 ( 0.000 0.000 -21.182) 21.182 3.440 ( -0.000 -0.000 -19.236) 19.236 3.611 ( -0.000 -0.000 10.499) 10.499 3.840 ( -0.000 -0.000 -10.611) 10.611 3.928 ( -0.000 -0.000 4.113) 4.113 4.002 ( -0.000 -0.000 -2.357) 2.357 4.305 ( -0.000 -0.000 10.652) 10.652 4.508 ( -0.000 -0.000 -7.831) 7.831 4.595 ( -0.000 -0.000 6.400) 6.400 4.717 ( -0.000 -0.000 -5.613) 5.613 5.068 ( -0.000 -0.000 5.952) 5.952 5.176 ( -0.000 -0.000 -4.664) 4.664 5.205 ( -0.000 -0.000 4.705) 4.705 5.302 ( -0.000 -0.000 -4.201) 4.201 5.511 ( -0.000 -0.000 14.802) 14.802 5.837 ( 0.000 0.000 -15.200) 15.200 5.838 ( -0.000 -0.000 4.540) 4.540 5.908 ( -0.000 -0.000 -2.142) 2.142 5.942 ( -0.000 -0.000 10.701) 10.701 6.126 ( -0.000 -0.000 -6.850) 6.850 6.731 ( -0.000 -0.000 19.984) 19.984 7.177 ( -0.000 -0.000 -20.273) 20.273 7.778 ( -0.000 -0.000 8.753) 8.753 7.913 ( -0.000 -0.000 12.102) 12.102 7.915 ( -0.000 -0.000 5.517) 5.517 7.940 ( 0.000 0.000 -6.054) 6.054 8.026 ( -0.000 -0.000 -4.822) 4.822 8.165 ( 0.000 0.000 -10.490) 10.490 8.189 ( -0.000 -0.000 2.089) 2.089 8.287 ( -0.000 -0.000 -7.406) 7.406 8.957 ( -0.000 -0.000 2.278) 2.278 9.009 ( -0.000 -0.000 -2.551) 2.551 10.595 ( -0.000 -0.000 3.736) 3.736 10.665 ( -0.000 -0.000 -2.674) 2.674 11.135 ( -0.000 -0.000 0.245) 0.245 11.164 ( -0.000 -0.000 -2.462) 2.462 11.649 ( -0.000 -0.000 11.150) 11.150 11.679 ( -0.000 -0.000 2.401) 2.401 11.744 ( -0.000 -0.000 -3.586) 3.586 11.891 ( -0.000 -0.000 -11.422) 11.422 11.909 ( 0.000 0.000 0.801) 0.801 11.926 ( -0.000 -0.000 -0.849) 0.849 12.118 ( -0.000 -0.000 7.818) 7.818 12.176 ( -0.000 -0.000 13.654) 13.654 12.275 ( -0.000 -0.000 -6.985) 6.985 12.474 ( 0.000 0.000 -14.752) 14.752 14.327 ( -0.000 -0.000 13.215) 13.215 14.570 ( -0.000 -0.000 -9.969) 9.969 17.422 ( -0.000 -0.000 7.029) 7.029 17.563 ( 0.000 0.000 7.775) 7.775 17.571 ( -0.000 -0.000 -6.867) 6.867 17.741 ( -0.000 -0.000 -8.933) 8.933 20.662 ( -0.000 -0.000 0.538) 0.538 20.674 ( -0.000 -0.000 -0.583) 0.583 22.341 ( -0.000 -0.000 2.820) 2.820 22.397 ( -0.000 -0.000 -2.414) 2.414 23.594 ( -0.000 -0.000 12.630) 12.630 23.782 ( -0.000 -0.000 -5.729) 5.729 24.050 ( -0.000 -0.000 10.465) 10.465 24.364 ( -0.000 -0.000 -18.194) 18.194 24.600 ( -0.000 -0.000 7.677) 7.677 24.728 ( -0.000 -0.000 -4.029) 4.029 24.943 ( -0.000 -0.000 11.235) 11.235 25.218 ( -0.000 -0.000 -14.797) 14.797 25.452 ( -0.000 -0.000 2.307) 2.307 25.551 ( -0.000 -0.000 -6.711) 6.711 26.267 ( -0.000 -0.000 25.679) 25.679 26.360 ( -0.000 -0.000 4.659) 4.659 26.410 ( -0.000 -0.000 0.128) 0.128 26.786 ( -0.000 -0.000 -23.096) 23.096 =================== 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 3/34020 10.0 300.356 300.356 277.774 -0.000 0.000 -0.000 3/34020 20.0 40.694 40.694 54.047 -0.000 -0.000 -0.000 3/34020 30.0 15.975 15.975 24.074 -0.000 -0.000 -0.000 3/34020 40.0 8.982 8.982 14.337 -0.000 -0.000 -0.000 3/34020 50.0 6.073 6.073 9.990 -0.000 -0.000 -0.000 3/34020 60.0 4.559 4.559 7.624 -0.000 -0.000 -0.000 3/34020 70.0 3.651 3.651 6.161 -0.000 -0.000 -0.000 3/34020 80.0 3.051 3.051 5.175 -0.000 -0.000 -0.000 3/34020 90.0 2.627 2.627 4.469 -0.000 -0.000 -0.000 3/34020 100.0 2.312 2.312 3.938 -0.000 -0.000 -0.000 3/34020 110.0 2.069 2.069 3.525 -0.000 -0.000 -0.000 3/34020 120.0 1.875 1.875 3.195 -0.000 -0.000 -0.000 3/34020 130.0 1.717 1.717 2.925 -0.000 -0.000 -0.000 3/34020 140.0 1.586 1.586 2.700 -0.000 -0.000 -0.000 3/34020 150.0 1.475 1.475 2.510 -0.000 -0.000 -0.000 3/34020 160.0 1.380 1.380 2.347 -0.000 -0.000 -0.000 3/34020 170.0 1.297 1.297 2.205 -0.000 -0.000 -0.000 3/34020 180.0 1.225 1.225 2.082 -0.000 -0.000 -0.000 3/34020 190.0 1.162 1.162 1.973 -0.000 -0.000 -0.000 3/34020 200.0 1.106 1.106 1.877 -0.000 -0.000 -0.000 3/34020 210.0 1.055 1.055 1.791 -0.000 -0.000 -0.000 3/34020 220.0 1.010 1.010 1.713 -0.000 -0.000 -0.000 3/34020 230.0 0.969 0.969 1.643 -0.000 -0.000 -0.000 3/34020 240.0 0.932 0.932 1.579 -0.000 -0.000 -0.000 3/34020 250.0 0.897 0.897 1.521 -0.000 -0.000 -0.000 3/34020 260.0 0.866 0.866 1.467 -0.000 -0.000 -0.000 3/34020 270.0 0.837 0.837 1.418 -0.000 -0.000 -0.000 3/34020 280.0 0.811 0.811 1.372 -0.000 -0.000 -0.000 3/34020 290.0 0.786 0.786 1.330 -0.000 -0.000 -0.000 3/34020 300.0 0.763 0.763 1.290 -0.000 -0.000 -0.000 3/34020 310.0 0.741 0.741 1.253 -0.000 -0.000 -0.000 3/34020 320.0 0.721 0.721 1.218 -0.000 -0.000 -0.000 3/34020 330.0 0.702 0.702 1.186 -0.000 -0.000 -0.000 3/34020 340.0 0.683 0.683 1.155 -0.000 -0.000 -0.000 3/34020 350.0 0.666 0.666 1.126 -0.000 -0.000 -0.000 3/34020 360.0 0.650 0.650 1.098 -0.000 -0.000 -0.000 3/34020 370.0 0.635 0.635 1.072 -0.000 -0.000 -0.000 3/34020 380.0 0.620 0.620 1.047 -0.000 -0.000 -0.000 3/34020 390.0 0.607 0.607 1.023 -0.000 -0.000 -0.000 3/34020 400.0 0.593 0.593 1.001 -0.000 -0.000 -0.000 3/34020 410.0 0.581 0.581 0.979 -0.000 -0.000 -0.000 3/34020 420.0 0.569 0.569 0.959 -0.000 -0.000 -0.000 3/34020 430.0 0.557 0.557 0.939 -0.000 -0.000 -0.000 3/34020 440.0 0.546 0.546 0.920 -0.000 -0.000 -0.000 3/34020 450.0 0.535 0.535 0.902 -0.000 -0.000 -0.000 3/34020 460.0 0.525 0.525 0.885 -0.000 -0.000 -0.000 3/34020 470.0 0.515 0.515 0.868 -0.000 -0.000 -0.000 3/34020 480.0 0.506 0.506 0.852 -0.000 -0.000 -0.000 3/34020 490.0 0.497 0.497 0.836 -0.000 -0.000 -0.000 3/34020 500.0 0.488 0.488 0.821 -0.000 -0.000 -0.000 3/34020 510.0 0.479 0.479 0.807 -0.000 -0.000 -0.000 3/34020 520.0 0.471 0.471 0.793 -0.000 -0.000 -0.000 3/34020 530.0 0.463 0.463 0.779 -0.000 -0.000 -0.000 3/34020 540.0 0.456 0.456 0.766 -0.000 -0.000 -0.000 3/34020 550.0 0.448 0.448 0.754 -0.000 -0.000 -0.000 3/34020 560.0 0.441 0.441 0.741 -0.000 -0.000 -0.000 3/34020 570.0 0.434 0.434 0.730 -0.000 -0.000 -0.000 3/34020 580.0 0.427 0.427 0.718 -0.000 -0.000 -0.000 3/34020 590.0 0.421 0.421 0.707 -0.000 -0.000 -0.000 3/34020 600.0 0.414 0.414 0.696 -0.000 -0.000 -0.000 3/34020 610.0 0.408 0.408 0.686 -0.000 -0.000 -0.000 3/34020 620.0 0.402 0.402 0.676 -0.000 -0.000 -0.000 3/34020 630.0 0.396 0.396 0.666 -0.000 -0.000 -0.000 3/34020 640.0 0.391 0.391 0.656 -0.000 -0.000 -0.000 3/34020 650.0 0.385 0.385 0.647 -0.000 0.000 -0.000 3/34020 660.0 0.380 0.380 0.638 -0.000 0.000 -0.000 3/34020 670.0 0.375 0.375 0.629 -0.000 0.000 -0.000 3/34020 680.0 0.370 0.370 0.621 -0.000 0.000 -0.000 3/34020 690.0 0.365 0.365 0.612 -0.000 0.000 -0.000 3/34020 700.0 0.360 0.360 0.604 -0.000 0.000 -0.000 3/34020 710.0 0.355 0.355 0.596 -0.000 0.000 -0.000 3/34020 720.0 0.351 0.351 0.588 -0.000 0.000 -0.000 3/34020 730.0 0.346 0.346 0.581 -0.000 0.000 -0.000 3/34020 740.0 0.342 0.342 0.574 -0.000 0.000 -0.000 3/34020 750.0 0.338 0.338 0.566 -0.000 0.000 -0.000 3/34020 760.0 0.334 0.334 0.559 -0.000 0.000 -0.000 3/34020 770.0 0.330 0.330 0.553 -0.000 0.000 -0.000 3/34020 780.0 0.326 0.326 0.546 -0.000 0.000 -0.000 3/34020 790.0 0.322 0.322 0.539 -0.000 0.000 -0.000 3/34020 800.0 0.318 0.318 0.533 -0.000 0.000 -0.000 3/34020 810.0 0.314 0.314 0.527 -0.000 0.000 -0.000 3/34020 820.0 0.311 0.311 0.521 -0.000 0.000 -0.000 3/34020 830.0 0.307 0.307 0.515 -0.000 0.000 -0.000 3/34020 840.0 0.304 0.304 0.509 -0.000 0.000 -0.000 3/34020 850.0 0.300 0.300 0.503 -0.000 0.000 -0.000 3/34020 860.0 0.297 0.297 0.498 -0.000 0.000 -0.000 3/34020 870.0 0.294 0.294 0.492 -0.000 0.000 -0.000 3/34020 880.0 0.291 0.291 0.487 -0.000 0.000 -0.000 3/34020 890.0 0.288 0.288 0.482 -0.000 0.000 -0.000 3/34020 900.0 0.285 0.285 0.477 -0.000 0.000 -0.000 3/34020 910.0 0.282 0.282 0.472 -0.000 0.000 -0.000 3/34020 920.0 0.279 0.279 0.467 -0.000 0.000 -0.000 3/34020 930.0 0.276 0.276 0.462 -0.000 0.000 -0.000 3/34020 940.0 0.273 0.273 0.457 -0.000 0.000 -0.000 3/34020 950.0 0.270 0.270 0.453 -0.000 0.000 -0.000 3/34020 960.0 0.268 0.268 0.448 -0.000 0.000 -0.000 3/34020 970.0 0.265 0.265 0.444 -0.000 0.000 -0.000 3/34020 980.0 0.262 0.262 0.440 -0.000 0.000 -0.000 3/34020 990.0 0.260 0.260 0.435 -0.000 0.000 -0.000 3/34020 1000.0 0.257 0.257 0.431 -0.000 0.000 -0.000 3/34020 Thermal conductivity related properties were written into "kappa-m995.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:40:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|