----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:29:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.310850390000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.310850390000001 0.000000000000000 c 0.000000000000000 0.000000000000000 3.422430450000000 Atomic positions (fractional): *1 Li 0.29918993818647 0.29918993818647 0.50000000000000 6.941 2 Li 0.70081006181353 0.70081006181353 0.50000000000000 6.941 3 Li 0.20081006181353 0.79918993818647 0.00000000000000 6.941 4 Li 0.79918993818647 0.20081006181353 0.00000000000000 6.941 *5 O 0.65468704610041 0.88535030245972 0.50000000000000 15.999 6 O 0.11464969754028 0.34531295389958 0.50000000000000 15.999 7 O 0.88535030245972 0.65468704610041 0.50000000000000 15.999 8 O 0.84531295389959 0.38535030245972 0.00000000000000 15.999 *9 O 0.35944226927546 0.35944226927546 0.00000000000000 15.999 10 O 0.14055773072454 0.85944226927546 0.50000000000000 15.999 11 O 0.85944226927546 0.14055773072454 0.50000000000000 15.999 12 O 0.64055773072454 0.64055773072454 0.00000000000000 15.999 13 O 0.34531295389958 0.11464969754028 0.50000000000000 15.999 14 O 0.61464969754028 0.15468704610042 0.00000000000000 15.999 15 O 0.38535030245972 0.84531295389959 0.00000000000000 15.999 16 O 0.15468704610042 0.61464969754028 0.00000000000000 15.999 *17 Zn 0.57269269847425 0.82803643836676 0.00000000000000 65.380 18 Zn 0.42730730152575 0.17196356163324 0.00000000000000 65.380 19 Zn 0.32803643836676 0.92730730152575 0.50000000000000 65.380 20 Zn 0.67196356163324 0.07269269847425 0.50000000000000 65.380 21 Zn 0.82803643836676 0.57269269847425 0.00000000000000 65.380 22 Zn 0.92730730152575 0.32803643836676 0.50000000000000 65.380 23 Zn 0.07269269847425 0.67196356163324 0.50000000000000 65.380 24 Zn 0.17196356163324 0.42730730152575 0.00000000000000 65.380 *25 Rb 0.89026796432264 0.89026796432264 0.00000000000000 85.468 26 Rb 0.60973203567736 0.39026796432264 0.50000000000000 85.468 27 Rb 0.39026796432264 0.60973203567736 0.50000000000000 85.468 28 Rb 0.10973203567736 0.10973203567736 0.00000000000000 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.310850390000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.310850390000001 0.000000000000000 c 0.000000000000000 0.000000000000000 3.422430450000000 Atomic positions (fractional): *1 Li 0.29918993818647 0.29918993818647 0.50000000000000 6.941 > 1 2 Li 0.70081006181353 0.70081006181353 0.50000000000000 6.941 > 2 3 Li 0.20081006181353 0.79918993818647 0.00000000000000 6.941 > 3 4 Li 0.79918993818647 0.20081006181353 0.00000000000000 6.941 > 4 *5 O 0.65468704610041 0.88535030245972 0.50000000000000 15.999 > 5 6 O 0.11464969754028 0.34531295389958 0.50000000000000 15.999 > 6 7 O 0.88535030245972 0.65468704610041 0.50000000000000 15.999 > 7 8 O 0.84531295389959 0.38535030245972 0.00000000000000 15.999 > 8 *9 O 0.35944226927546 0.35944226927546 0.00000000000000 15.999 > 9 10 O 0.14055773072454 0.85944226927546 0.50000000000000 15.999 > 10 11 O 0.85944226927546 0.14055773072454 0.50000000000000 15.999 > 11 12 O 0.64055773072454 0.64055773072454 0.00000000000000 15.999 > 12 13 O 0.34531295389958 0.11464969754028 0.50000000000000 15.999 > 13 14 O 0.61464969754028 0.15468704610042 0.00000000000000 15.999 > 14 15 O 0.38535030245972 0.84531295389959 0.00000000000000 15.999 > 15 16 O 0.15468704610042 0.61464969754028 0.00000000000000 15.999 > 16 *17 Zn 0.57269269847425 0.82803643836676 0.00000000000000 65.380 > 17 18 Zn 0.42730730152575 0.17196356163324 0.00000000000000 65.380 > 18 19 Zn 0.32803643836676 0.92730730152575 0.50000000000000 65.380 > 19 20 Zn 0.67196356163324 0.07269269847425 0.50000000000000 65.380 > 20 21 Zn 0.82803643836676 0.57269269847425 0.00000000000000 65.380 > 21 22 Zn 0.92730730152575 0.32803643836676 0.50000000000000 65.380 > 22 23 Zn 0.07269269847425 0.67196356163324 0.50000000000000 65.380 > 23 24 Zn 0.17196356163324 0.42730730152575 0.00000000000000 65.380 > 24 *25 Rb 0.89026796432264 0.89026796432264 0.00000000000000 85.468 > 25 26 Rb 0.60973203567736 0.39026796432264 0.50000000000000 85.468 > 26 27 Rb 0.39026796432264 0.60973203567736 0.50000000000000 85.468 > 27 28 Rb 0.10973203567736 0.10973203567736 0.00000000000000 85.468 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.310850390000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.310850390000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.689721799999999 Atomic positions (fractional): *1 Li 0.29918993818647 0.29918993818647 0.12500000000000 6.941 > 1 2 Li 0.29918993818647 0.29918993818647 0.37500000000000 6.941 > 1 3 Li 0.29918993818647 0.29918993818647 0.62500000000000 6.941 > 1 4 Li 0.29918993818647 0.29918993818647 0.87500000000000 6.941 > 1 5 Li 0.70081006181353 0.70081006181353 0.12500000000000 6.941 > 2 6 Li 0.70081006181353 0.70081006181353 0.37500000000000 6.941 > 2 7 Li 0.70081006181353 0.70081006181353 0.62500000000000 6.941 > 2 8 Li 0.70081006181353 0.70081006181353 0.87500000000000 6.941 > 2 9 Li 0.20081006181353 0.79918993818647 0.00000000000000 6.941 > 3 10 Li 0.20081006181353 0.79918993818647 0.25000000000000 6.941 > 3 11 Li 0.20081006181353 0.79918993818647 0.50000000000000 6.941 > 3 12 Li 0.20081006181353 0.79918993818647 0.75000000000000 6.941 > 3 13 Li 0.79918993818647 0.20081006181353 0.00000000000000 6.941 > 4 14 Li 0.79918993818647 0.20081006181353 0.25000000000000 6.941 > 4 15 Li 0.79918993818647 0.20081006181353 0.50000000000000 6.941 > 4 16 Li 0.79918993818647 0.20081006181353 0.75000000000000 6.941 > 4 *17 O 0.65468704610041 0.88535030245972 0.12500000000000 15.999 > 5 18 O 0.65468704610041 0.88535030245972 0.37500000000000 15.999 > 5 19 O 0.65468704610041 0.88535030245972 0.62500000000000 15.999 > 5 20 O 0.65468704610041 0.88535030245972 0.87500000000000 15.999 > 5 21 O 0.11464969754028 0.34531295389958 0.12500000000000 15.999 > 6 22 O 0.11464969754028 0.34531295389958 0.37500000000000 15.999 > 6 23 O 0.11464969754028 0.34531295389958 0.62500000000000 15.999 > 6 24 O 0.11464969754028 0.34531295389958 0.87500000000000 15.999 > 6 25 O 0.88535030245972 0.65468704610041 0.12500000000000 15.999 > 7 26 O 0.88535030245972 0.65468704610041 0.37500000000000 15.999 > 7 27 O 0.88535030245972 0.65468704610041 0.62500000000000 15.999 > 7 28 O 0.88535030245972 0.65468704610041 0.87500000000000 15.999 > 7 29 O 0.84531295389959 0.38535030245972 0.00000000000000 15.999 > 8 30 O 0.84531295389959 0.38535030245972 0.25000000000000 15.999 > 8 31 O 0.84531295389959 0.38535030245972 0.50000000000000 15.999 > 8 32 O 0.84531295389959 0.38535030245972 0.75000000000000 15.999 > 8 *33 O 0.35944226927546 0.35944226927546 0.00000000000000 15.999 > 9 34 O 0.35944226927546 0.35944226927546 0.25000000000000 15.999 > 9 35 O 0.35944226927546 0.35944226927546 0.50000000000000 15.999 > 9 36 O 0.35944226927546 0.35944226927546 0.75000000000000 15.999 > 9 37 O 0.14055773072454 0.85944226927546 0.12500000000000 15.999 > 10 38 O 0.14055773072454 0.85944226927546 0.37500000000000 15.999 > 10 39 O 0.14055773072454 0.85944226927546 0.62500000000000 15.999 > 10 40 O 0.14055773072454 0.85944226927546 0.87500000000000 15.999 > 10 41 O 0.85944226927546 0.14055773072454 0.12500000000000 15.999 > 11 42 O 0.85944226927546 0.14055773072454 0.37500000000000 15.999 > 11 43 O 0.85944226927546 0.14055773072454 0.62500000000000 15.999 > 11 44 O 0.85944226927546 0.14055773072454 0.87500000000000 15.999 > 11 45 O 0.64055773072454 0.64055773072454 0.00000000000000 15.999 > 12 46 O 0.64055773072454 0.64055773072454 0.25000000000000 15.999 > 12 47 O 0.64055773072454 0.64055773072454 0.50000000000000 15.999 > 12 48 O 0.64055773072454 0.64055773072454 0.75000000000000 15.999 > 12 49 O 0.34531295389958 0.11464969754028 0.12500000000000 15.999 > 13 50 O 0.34531295389958 0.11464969754028 0.37500000000000 15.999 > 13 51 O 0.34531295389958 0.11464969754028 0.62500000000000 15.999 > 13 52 O 0.34531295389958 0.11464969754028 0.87500000000000 15.999 > 13 53 O 0.61464969754028 0.15468704610042 0.00000000000000 15.999 > 14 54 O 0.61464969754028 0.15468704610042 0.25000000000000 15.999 > 14 55 O 0.61464969754028 0.15468704610042 0.50000000000000 15.999 > 14 56 O 0.61464969754028 0.15468704610042 0.75000000000000 15.999 > 14 57 O 0.38535030245972 0.84531295389959 0.00000000000000 15.999 > 15 58 O 0.38535030245972 0.84531295389959 0.25000000000000 15.999 > 15 59 O 0.38535030245972 0.84531295389959 0.50000000000000 15.999 > 15 60 O 0.38535030245972 0.84531295389959 0.75000000000000 15.999 > 15 61 O 0.15468704610042 0.61464969754028 0.00000000000000 15.999 > 16 62 O 0.15468704610042 0.61464969754028 0.25000000000000 15.999 > 16 63 O 0.15468704610042 0.61464969754028 0.50000000000000 15.999 > 16 64 O 0.15468704610042 0.61464969754028 0.75000000000000 15.999 > 16 *65 Zn 0.57269269847425 0.82803643836676 0.00000000000000 65.380 > 17 66 Zn 0.57269269847425 0.82803643836676 0.25000000000000 65.380 > 17 67 Zn 0.57269269847425 0.82803643836676 0.50000000000000 65.380 > 17 68 Zn 0.57269269847425 0.82803643836676 0.75000000000000 65.380 > 17 69 Zn 0.42730730152575 0.17196356163324 0.00000000000000 65.380 > 18 70 Zn 0.42730730152575 0.17196356163324 0.25000000000000 65.380 > 18 71 Zn 0.42730730152575 0.17196356163324 0.50000000000000 65.380 > 18 72 Zn 0.42730730152575 0.17196356163324 0.75000000000000 65.380 > 18 73 Zn 0.32803643836676 0.92730730152575 0.12500000000000 65.380 > 19 74 Zn 0.32803643836676 0.92730730152575 0.37500000000000 65.380 > 19 75 Zn 0.32803643836676 0.92730730152575 0.62500000000000 65.380 > 19 76 Zn 0.32803643836676 0.92730730152575 0.87500000000000 65.380 > 19 77 Zn 0.67196356163324 0.07269269847425 0.12500000000000 65.380 > 20 78 Zn 0.67196356163324 0.07269269847425 0.37500000000000 65.380 > 20 79 Zn 0.67196356163324 0.07269269847425 0.62500000000000 65.380 > 20 80 Zn 0.67196356163324 0.07269269847425 0.87500000000000 65.380 > 20 81 Zn 0.82803643836676 0.57269269847425 0.00000000000000 65.380 > 21 82 Zn 0.82803643836676 0.57269269847425 0.25000000000000 65.380 > 21 83 Zn 0.82803643836676 0.57269269847425 0.50000000000000 65.380 > 21 84 Zn 0.82803643836676 0.57269269847425 0.75000000000000 65.380 > 21 85 Zn 0.92730730152575 0.32803643836676 0.12500000000000 65.380 > 22 86 Zn 0.92730730152575 0.32803643836676 0.37500000000000 65.380 > 22 87 Zn 0.92730730152575 0.32803643836676 0.62500000000000 65.380 > 22 88 Zn 0.92730730152575 0.32803643836676 0.87500000000000 65.380 > 22 89 Zn 0.07269269847425 0.67196356163324 0.12500000000000 65.380 > 23 90 Zn 0.07269269847425 0.67196356163324 0.37500000000000 65.380 > 23 91 Zn 0.07269269847425 0.67196356163324 0.62500000000000 65.380 > 23 92 Zn 0.07269269847425 0.67196356163324 0.87500000000000 65.380 > 23 93 Zn 0.17196356163324 0.42730730152575 0.00000000000000 65.380 > 24 94 Zn 0.17196356163324 0.42730730152575 0.25000000000000 65.380 > 24 95 Zn 0.17196356163324 0.42730730152575 0.50000000000000 65.380 > 24 96 Zn 0.17196356163324 0.42730730152575 0.75000000000000 65.380 > 24 *97 Rb 0.89026796432264 0.89026796432264 0.00000000000000 85.468 > 25 98 Rb 0.89026796432264 0.89026796432264 0.25000000000000 85.468 > 25 99 Rb 0.89026796432264 0.89026796432264 0.50000000000000 85.468 > 25 100 Rb 0.89026796432264 0.89026796432264 0.75000000000000 85.468 > 25 101 Rb 0.60973203567736 0.39026796432264 0.12500000000000 85.468 > 26 102 Rb 0.60973203567736 0.39026796432264 0.37500000000000 85.468 > 26 103 Rb 0.60973203567736 0.39026796432264 0.62500000000000 85.468 > 26 104 Rb 0.60973203567736 0.39026796432264 0.87500000000000 85.468 > 26 105 Rb 0.39026796432264 0.60973203567736 0.12500000000000 85.468 > 27 106 Rb 0.39026796432264 0.60973203567736 0.37500000000000 85.468 > 27 107 Rb 0.39026796432264 0.60973203567736 0.62500000000000 85.468 > 27 108 Rb 0.39026796432264 0.60973203567736 0.87500000000000 85.468 > 27 109 Rb 0.10973203567736 0.10973203567736 0.00000000000000 85.468 > 28 110 Rb 0.10973203567736 0.10973203567736 0.25000000000000 85.468 > 28 111 Rb 0.10973203567736 0.10973203567736 0.50000000000000 85.468 > 28 112 Rb 0.10973203567736 0.10973203567736 0.75000000000000 85.468 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9877850 0.0000000 0.0000000 0.0000000 3.9877850 0.0000000 0.0000000 0.0000000 4.0278546 -------------------------- Born effective charges -------------------------- 1 Li 0.8793577 -0.1809320 0.0000000 -0.1809320 0.8793577 0.0000000 0.0000000 0.0000000 0.9254447 2 Li 0.8793577 -0.1809320 0.0000000 -0.1809320 0.8793577 0.0000000 0.0000000 0.0000000 0.9254447 3 Li 0.8793577 0.1809320 0.0000000 0.1809320 0.8793577 0.0000000 0.0000000 0.0000000 0.9254447 4 Li 0.8793577 0.1809320 0.0000000 0.1809320 0.8793577 0.0000000 0.0000000 0.0000000 0.9254447 5 O -1.6210402 -0.0171905 0.0000000 -0.2513835 -2.2207400 0.0000000 0.0000000 0.0000000 -2.3306230 6 O -2.2207400 -0.2513835 0.0000000 -0.0171905 -1.6210402 0.0000000 0.0000000 0.0000000 -2.3306230 7 O -2.2207400 -0.2513835 0.0000000 -0.0171905 -1.6210402 0.0000000 0.0000000 0.0000000 -2.3306230 8 O -1.6210402 0.0171905 0.0000000 0.2513835 -2.2207400 0.0000000 0.0000000 0.0000000 -2.3306230 9 O -2.2194845 0.4246499 0.0000000 0.4246499 -2.2194845 0.0000000 0.0000000 0.0000000 -1.6691455 10 O -2.2194845 -0.4246499 0.0000000 -0.4246499 -2.2194845 0.0000000 0.0000000 0.0000000 -1.6691455 11 O -2.2194845 -0.4246499 0.0000000 -0.4246499 -2.2194845 0.0000000 0.0000000 0.0000000 -1.6691455 12 O -2.2194845 0.4246499 0.0000000 0.4246499 -2.2194845 0.0000000 0.0000000 0.0000000 -1.6691455 13 O -1.6210402 -0.0171905 0.0000000 -0.2513835 -2.2207400 0.0000000 0.0000000 0.0000000 -2.3306230 14 O -2.2207400 0.2513835 0.0000000 0.0171905 -1.6210402 0.0000000 0.0000000 0.0000000 -2.3306230 15 O -2.2207400 0.2513835 0.0000000 0.0171905 -1.6210402 0.0000000 0.0000000 0.0000000 -2.3306230 16 O -1.6210402 0.0171905 0.0000000 0.2513835 -2.2207400 0.0000000 0.0000000 0.0000000 -2.3306230 17 Zn 1.9804785 -0.3600341 0.0000000 -0.1095179 1.8691417 0.0000000 0.0000000 0.0000000 2.0987797 18 Zn 1.9804785 -0.3600341 0.0000000 -0.1095179 1.8691417 0.0000000 0.0000000 0.0000000 2.0987797 19 Zn 1.8691417 0.1095179 0.0000000 0.3600341 1.9804785 0.0000000 0.0000000 0.0000000 2.0987797 20 Zn 1.8691417 0.1095179 0.0000000 0.3600341 1.9804785 0.0000000 0.0000000 0.0000000 2.0987797 21 Zn 1.8691417 -0.1095179 0.0000000 -0.3600341 1.9804785 0.0000000 0.0000000 0.0000000 2.0987797 22 Zn 1.9804785 0.3600341 0.0000000 0.1095179 1.8691417 0.0000000 0.0000000 0.0000000 2.0987797 23 Zn 1.9804785 0.3600341 0.0000000 0.1095179 1.8691417 0.0000000 0.0000000 0.0000000 2.0987797 24 Zn 1.8691417 -0.1095179 0.0000000 -0.3600341 1.9804785 0.0000000 0.0000000 0.0000000 2.0987797 25 Rb 1.3322868 -0.1185110 0.0000000 -0.1185110 1.3322868 0.0000000 0.0000000 0.0000000 1.2073874 26 Rb 1.3322868 0.1185110 0.0000000 0.1185110 1.3322868 0.0000000 0.0000000 0.0000000 1.2073874 27 Rb 1.3322868 0.1185110 0.0000000 0.1185110 1.3322868 0.0000000 0.0000000 0.0000000 1.2073874 28 Rb 1.3322868 -0.1185110 0.0000000 -0.1185110 1.3322868 0.0000000 0.0000000 0.0000000 1.2073874 ---------------------------------------------------------------------------- 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: 1002 Number of blocks in projector: 1002 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 266 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 162 Use standard eigh solver. Tree of FC basis block matrices: - (1002, 983), data: False |-- (162, 157), data: True |-- (266, 259), data: True |-- (280, 273), data: True |-- (294, 294), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 1.074 Solver_block: 200 / 240 - Time: 1.047 Solver_block: 240 / 240 - Time: 0.490 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.629 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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: 1002 Number of blocks in projector: 1002 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 266 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 162 Use standard eigh solver. Tree of FC basis block matrices: - (1002, 983), data: False |-- (162, 157), data: True |-- (266, 259), data: True |-- (280, 273), data: True |-- (294, 294), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:30:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:30:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.310850390000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.310850390000001 0.000000000000000 c 0.000000000000000 0.000000000000000 3.422430450000000 Atomic positions (fractional): 1 Li 0.29918993818647 0.29918993818647 0.50000000000000 6.941 2 Li 0.70081006181353 0.70081006181353 0.50000000000000 6.941 3 Li 0.20081006181353 0.79918993818647 0.00000000000000 6.941 4 Li 0.79918993818647 0.20081006181353 0.00000000000000 6.941 5 O 0.65468704610041 0.88535030245972 0.50000000000000 15.999 6 O 0.11464969754028 0.34531295389958 0.50000000000000 15.999 7 O 0.88535030245972 0.65468704610041 0.50000000000000 15.999 8 O 0.84531295389959 0.38535030245972 0.00000000000000 15.999 9 O 0.35944226927546 0.35944226927546 0.00000000000000 15.999 10 O 0.14055773072454 0.85944226927546 0.50000000000000 15.999 11 O 0.85944226927546 0.14055773072454 0.50000000000000 15.999 12 O 0.64055773072454 0.64055773072454 0.00000000000000 15.999 13 O 0.34531295389958 0.11464969754028 0.50000000000000 15.999 14 O 0.61464969754028 0.15468704610042 0.00000000000000 15.999 15 O 0.38535030245972 0.84531295389959 0.00000000000000 15.999 16 O 0.15468704610042 0.61464969754028 0.00000000000000 15.999 17 Zn 0.57269269847425 0.82803643836676 0.00000000000000 65.380 18 Zn 0.42730730152575 0.17196356163324 0.00000000000000 65.380 19 Zn 0.32803643836676 0.92730730152575 0.50000000000000 65.380 20 Zn 0.67196356163324 0.07269269847425 0.50000000000000 65.380 21 Zn 0.82803643836676 0.57269269847425 0.00000000000000 65.380 22 Zn 0.92730730152575 0.32803643836676 0.50000000000000 65.380 23 Zn 0.07269269847425 0.67196356163324 0.50000000000000 65.380 24 Zn 0.17196356163324 0.42730730152575 0.00000000000000 65.380 25 Rb 0.89026796432264 0.89026796432264 0.00000000000000 85.468 26 Rb 0.60973203567736 0.39026796432264 0.50000000000000 85.468 27 Rb 0.39026796432264 0.60973203567736 0.50000000000000 85.468 28 Rb 0.10973203567736 0.10973203567736 0.00000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.310850390000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.310850390000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.689721799999999 Atomic positions (fractional): 1 Li 0.29918993818647 0.29918993818647 0.12500000000000 6.941 > 1 2 Li 0.29918993818647 0.29918993818647 0.37500000000000 6.941 > 1 3 Li 0.29918993818647 0.29918993818647 0.62500000000000 6.941 > 1 4 Li 0.29918993818647 0.29918993818647 0.87500000000000 6.941 > 1 5 Li 0.70081006181353 0.70081006181353 0.12500000000000 6.941 > 5 6 Li 0.70081006181353 0.70081006181353 0.37500000000000 6.941 > 5 7 Li 0.70081006181353 0.70081006181353 0.62500000000000 6.941 > 5 8 Li 0.70081006181353 0.70081006181353 0.87500000000000 6.941 > 5 9 Li 0.20081006181353 0.79918993818647 0.00000000000000 6.941 > 9 10 Li 0.20081006181353 0.79918993818647 0.25000000000000 6.941 > 9 11 Li 0.20081006181353 0.79918993818647 0.50000000000000 6.941 > 9 12 Li 0.20081006181353 0.79918993818647 0.75000000000000 6.941 > 9 13 Li 0.79918993818647 0.20081006181353 0.00000000000000 6.941 > 13 14 Li 0.79918993818647 0.20081006181353 0.25000000000000 6.941 > 13 15 Li 0.79918993818647 0.20081006181353 0.50000000000000 6.941 > 13 16 Li 0.79918993818647 0.20081006181353 0.75000000000000 6.941 > 13 17 O 0.65468704610041 0.88535030245972 0.12500000000000 15.999 > 17 18 O 0.65468704610041 0.88535030245972 0.37500000000000 15.999 > 17 19 O 0.65468704610041 0.88535030245972 0.62500000000000 15.999 > 17 20 O 0.65468704610041 0.88535030245972 0.87500000000000 15.999 > 17 21 O 0.11464969754028 0.34531295389958 0.12500000000000 15.999 > 21 22 O 0.11464969754028 0.34531295389958 0.37500000000000 15.999 > 21 23 O 0.11464969754028 0.34531295389958 0.62500000000000 15.999 > 21 24 O 0.11464969754028 0.34531295389958 0.87500000000000 15.999 > 21 25 O 0.88535030245972 0.65468704610041 0.12500000000000 15.999 > 25 26 O 0.88535030245972 0.65468704610041 0.37500000000000 15.999 > 25 27 O 0.88535030245972 0.65468704610041 0.62500000000000 15.999 > 25 28 O 0.88535030245972 0.65468704610041 0.87500000000000 15.999 > 25 29 O 0.84531295389959 0.38535030245972 0.00000000000000 15.999 > 29 30 O 0.84531295389959 0.38535030245972 0.25000000000000 15.999 > 29 31 O 0.84531295389959 0.38535030245972 0.50000000000000 15.999 > 29 32 O 0.84531295389959 0.38535030245972 0.75000000000000 15.999 > 29 33 O 0.35944226927546 0.35944226927546 0.00000000000000 15.999 > 33 34 O 0.35944226927546 0.35944226927546 0.25000000000000 15.999 > 33 35 O 0.35944226927546 0.35944226927546 0.50000000000000 15.999 > 33 36 O 0.35944226927546 0.35944226927546 0.75000000000000 15.999 > 33 37 O 0.14055773072454 0.85944226927546 0.12500000000000 15.999 > 37 38 O 0.14055773072454 0.85944226927546 0.37500000000000 15.999 > 37 39 O 0.14055773072454 0.85944226927546 0.62500000000000 15.999 > 37 40 O 0.14055773072454 0.85944226927546 0.87500000000000 15.999 > 37 41 O 0.85944226927546 0.14055773072454 0.12500000000000 15.999 > 41 42 O 0.85944226927546 0.14055773072454 0.37500000000000 15.999 > 41 43 O 0.85944226927546 0.14055773072454 0.62500000000000 15.999 > 41 44 O 0.85944226927546 0.14055773072454 0.87500000000000 15.999 > 41 45 O 0.64055773072454 0.64055773072454 0.00000000000000 15.999 > 45 46 O 0.64055773072454 0.64055773072454 0.25000000000000 15.999 > 45 47 O 0.64055773072454 0.64055773072454 0.50000000000000 15.999 > 45 48 O 0.64055773072454 0.64055773072454 0.75000000000000 15.999 > 45 49 O 0.34531295389958 0.11464969754028 0.12500000000000 15.999 > 49 50 O 0.34531295389958 0.11464969754028 0.37500000000000 15.999 > 49 51 O 0.34531295389958 0.11464969754028 0.62500000000000 15.999 > 49 52 O 0.34531295389958 0.11464969754028 0.87500000000000 15.999 > 49 53 O 0.61464969754028 0.15468704610042 0.00000000000000 15.999 > 53 54 O 0.61464969754028 0.15468704610042 0.25000000000000 15.999 > 53 55 O 0.61464969754028 0.15468704610042 0.50000000000000 15.999 > 53 56 O 0.61464969754028 0.15468704610042 0.75000000000000 15.999 > 53 57 O 0.38535030245972 0.84531295389959 0.00000000000000 15.999 > 57 58 O 0.38535030245972 0.84531295389959 0.25000000000000 15.999 > 57 59 O 0.38535030245972 0.84531295389959 0.50000000000000 15.999 > 57 60 O 0.38535030245972 0.84531295389959 0.75000000000000 15.999 > 57 61 O 0.15468704610042 0.61464969754028 0.00000000000000 15.999 > 61 62 O 0.15468704610042 0.61464969754028 0.25000000000000 15.999 > 61 63 O 0.15468704610042 0.61464969754028 0.50000000000000 15.999 > 61 64 O 0.15468704610042 0.61464969754028 0.75000000000000 15.999 > 61 65 Zn 0.57269269847425 0.82803643836676 0.00000000000000 65.380 > 65 66 Zn 0.57269269847425 0.82803643836676 0.25000000000000 65.380 > 65 67 Zn 0.57269269847425 0.82803643836676 0.50000000000000 65.380 > 65 68 Zn 0.57269269847425 0.82803643836676 0.75000000000000 65.380 > 65 69 Zn 0.42730730152575 0.17196356163324 0.00000000000000 65.380 > 69 70 Zn 0.42730730152575 0.17196356163324 0.25000000000000 65.380 > 69 71 Zn 0.42730730152575 0.17196356163324 0.50000000000000 65.380 > 69 72 Zn 0.42730730152575 0.17196356163324 0.75000000000000 65.380 > 69 73 Zn 0.32803643836676 0.92730730152575 0.12500000000000 65.380 > 73 74 Zn 0.32803643836676 0.92730730152575 0.37500000000000 65.380 > 73 75 Zn 0.32803643836676 0.92730730152575 0.62500000000000 65.380 > 73 76 Zn 0.32803643836676 0.92730730152575 0.87500000000000 65.380 > 73 77 Zn 0.67196356163324 0.07269269847425 0.12500000000000 65.380 > 77 78 Zn 0.67196356163324 0.07269269847425 0.37500000000000 65.380 > 77 79 Zn 0.67196356163324 0.07269269847425 0.62500000000000 65.380 > 77 80 Zn 0.67196356163324 0.07269269847425 0.87500000000000 65.380 > 77 81 Zn 0.82803643836676 0.57269269847425 0.00000000000000 65.380 > 81 82 Zn 0.82803643836676 0.57269269847425 0.25000000000000 65.380 > 81 83 Zn 0.82803643836676 0.57269269847425 0.50000000000000 65.380 > 81 84 Zn 0.82803643836676 0.57269269847425 0.75000000000000 65.380 > 81 85 Zn 0.92730730152575 0.32803643836676 0.12500000000000 65.380 > 85 86 Zn 0.92730730152575 0.32803643836676 0.37500000000000 65.380 > 85 87 Zn 0.92730730152575 0.32803643836676 0.62500000000000 65.380 > 85 88 Zn 0.92730730152575 0.32803643836676 0.87500000000000 65.380 > 85 89 Zn 0.07269269847425 0.67196356163324 0.12500000000000 65.380 > 89 90 Zn 0.07269269847425 0.67196356163324 0.37500000000000 65.380 > 89 91 Zn 0.07269269847425 0.67196356163324 0.62500000000000 65.380 > 89 92 Zn 0.07269269847425 0.67196356163324 0.87500000000000 65.380 > 89 93 Zn 0.17196356163324 0.42730730152575 0.00000000000000 65.380 > 93 94 Zn 0.17196356163324 0.42730730152575 0.25000000000000 65.380 > 93 95 Zn 0.17196356163324 0.42730730152575 0.50000000000000 65.380 > 93 96 Zn 0.17196356163324 0.42730730152575 0.75000000000000 65.380 > 93 97 Rb 0.89026796432264 0.89026796432264 0.00000000000000 85.468 > 97 98 Rb 0.89026796432264 0.89026796432264 0.25000000000000 85.468 > 97 99 Rb 0.89026796432264 0.89026796432264 0.50000000000000 85.468 > 97 100 Rb 0.89026796432264 0.89026796432264 0.75000000000000 85.468 > 97 101 Rb 0.60973203567736 0.39026796432264 0.12500000000000 85.468 > 101 102 Rb 0.60973203567736 0.39026796432264 0.37500000000000 85.468 > 101 103 Rb 0.60973203567736 0.39026796432264 0.62500000000000 85.468 > 101 104 Rb 0.60973203567736 0.39026796432264 0.87500000000000 85.468 > 101 105 Rb 0.39026796432264 0.60973203567736 0.12500000000000 85.468 > 105 106 Rb 0.39026796432264 0.60973203567736 0.37500000000000 85.468 > 105 107 Rb 0.39026796432264 0.60973203567736 0.62500000000000 85.468 > 105 108 Rb 0.39026796432264 0.60973203567736 0.87500000000000 85.468 > 105 109 Rb 0.10973203567736 0.10973203567736 0.00000000000000 85.468 > 109 110 Rb 0.10973203567736 0.10973203567736 0.25000000000000 85.468 > 109 111 Rb 0.10973203567736 0.10973203567736 0.50000000000000 85.468 > 109 112 Rb 0.10973203567736 0.10973203567736 0.75000000000000 85.468 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9877850 0.0000000 0.0000000 0.0000000 3.9877850 0.0000000 0.0000000 0.0000000 4.0278546 -------------------------- Born effective charges -------------------------- 1 Li 0.8793577 -0.1809320 0.0000000 -0.1809320 0.8793577 0.0000000 0.0000000 0.0000000 0.9254447 2 Li 0.8793577 -0.1809320 0.0000000 -0.1809320 0.8793577 0.0000000 0.0000000 0.0000000 0.9254447 3 Li 0.8793577 0.1809320 0.0000000 0.1809320 0.8793577 0.0000000 0.0000000 0.0000000 0.9254447 4 Li 0.8793577 0.1809320 0.0000000 0.1809320 0.8793577 0.0000000 0.0000000 0.0000000 0.9254447 5 O -1.6210402 -0.0171905 0.0000000 -0.2513835 -2.2207400 0.0000000 0.0000000 0.0000000 -2.3306230 6 O -2.2207400 -0.2513835 0.0000000 -0.0171905 -1.6210402 0.0000000 0.0000000 0.0000000 -2.3306230 7 O -2.2207400 -0.2513835 0.0000000 -0.0171905 -1.6210402 0.0000000 0.0000000 0.0000000 -2.3306230 8 O -1.6210402 0.0171905 0.0000000 0.2513835 -2.2207400 0.0000000 0.0000000 0.0000000 -2.3306230 9 O -2.2194845 0.4246499 0.0000000 0.4246499 -2.2194845 0.0000000 0.0000000 0.0000000 -1.6691455 10 O -2.2194845 -0.4246499 0.0000000 -0.4246499 -2.2194845 0.0000000 0.0000000 0.0000000 -1.6691455 11 O -2.2194845 -0.4246499 0.0000000 -0.4246499 -2.2194845 0.0000000 0.0000000 0.0000000 -1.6691455 12 O -2.2194845 0.4246499 0.0000000 0.4246499 -2.2194845 0.0000000 0.0000000 0.0000000 -1.6691455 13 O -1.6210402 -0.0171905 0.0000000 -0.2513835 -2.2207400 0.0000000 0.0000000 0.0000000 -2.3306230 14 O -2.2207400 0.2513835 0.0000000 0.0171905 -1.6210402 0.0000000 0.0000000 0.0000000 -2.3306230 15 O -2.2207400 0.2513835 0.0000000 0.0171905 -1.6210402 0.0000000 0.0000000 0.0000000 -2.3306230 16 O -1.6210402 0.0171905 0.0000000 0.2513835 -2.2207400 0.0000000 0.0000000 0.0000000 -2.3306230 17 Zn 1.9804785 -0.3600341 0.0000000 -0.1095179 1.8691417 0.0000000 0.0000000 0.0000000 2.0987797 18 Zn 1.9804785 -0.3600341 0.0000000 -0.1095179 1.8691417 0.0000000 0.0000000 0.0000000 2.0987797 19 Zn 1.8691417 0.1095179 0.0000000 0.3600341 1.9804785 0.0000000 0.0000000 0.0000000 2.0987797 20 Zn 1.8691417 0.1095179 0.0000000 0.3600341 1.9804785 0.0000000 0.0000000 0.0000000 2.0987797 21 Zn 1.8691417 -0.1095179 0.0000000 -0.3600341 1.9804785 0.0000000 0.0000000 0.0000000 2.0987797 22 Zn 1.9804785 0.3600341 0.0000000 0.1095179 1.8691417 0.0000000 0.0000000 0.0000000 2.0987797 23 Zn 1.9804785 0.3600341 0.0000000 0.1095179 1.8691417 0.0000000 0.0000000 0.0000000 2.0987797 24 Zn 1.8691417 -0.1095179 0.0000000 -0.3600341 1.9804785 0.0000000 0.0000000 0.0000000 2.0987797 25 Rb 1.3322868 -0.1185110 0.0000000 -0.1185110 1.3322868 0.0000000 0.0000000 0.0000000 1.2073874 26 Rb 1.3322868 0.1185110 0.0000000 0.1185110 1.3322868 0.0000000 0.0000000 0.0000000 1.2073874 27 Rb 1.3322868 0.1185110 0.0000000 0.1185110 1.3322868 0.0000000 0.0000000 0.0000000 1.2073874 28 Rb 1.3322868 -0.1185110 0.0000000 -0.1185110 1.3322868 0.0000000 0.0000000 0.0000000 1.2073874 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:30:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:30:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.310850390000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.310850390000001 0.000000000000000 c 0.000000000000000 0.000000000000000 3.422430450000000 Atomic positions (fractional): 1 Li 0.29918993818647 0.29918993818647 0.50000000000000 6.941 2 Li 0.70081006181353 0.70081006181353 0.50000000000000 6.941 3 Li 0.20081006181353 0.79918993818647 0.00000000000000 6.941 4 Li 0.79918993818647 0.20081006181353 0.00000000000000 6.941 5 O 0.65468704610041 0.88535030245972 0.50000000000000 15.999 6 O 0.11464969754028 0.34531295389958 0.50000000000000 15.999 7 O 0.88535030245972 0.65468704610041 0.50000000000000 15.999 8 O 0.84531295389959 0.38535030245972 0.00000000000000 15.999 9 O 0.35944226927546 0.35944226927546 0.00000000000000 15.999 10 O 0.14055773072454 0.85944226927546 0.50000000000000 15.999 11 O 0.85944226927546 0.14055773072454 0.50000000000000 15.999 12 O 0.64055773072454 0.64055773072454 0.00000000000000 15.999 13 O 0.34531295389958 0.11464969754028 0.50000000000000 15.999 14 O 0.61464969754028 0.15468704610042 0.00000000000000 15.999 15 O 0.38535030245972 0.84531295389959 0.00000000000000 15.999 16 O 0.15468704610042 0.61464969754028 0.00000000000000 15.999 17 Zn 0.57269269847425 0.82803643836676 0.00000000000000 65.380 18 Zn 0.42730730152575 0.17196356163324 0.00000000000000 65.380 19 Zn 0.32803643836676 0.92730730152575 0.50000000000000 65.380 20 Zn 0.67196356163324 0.07269269847425 0.50000000000000 65.380 21 Zn 0.82803643836676 0.57269269847425 0.00000000000000 65.380 22 Zn 0.92730730152575 0.32803643836676 0.50000000000000 65.380 23 Zn 0.07269269847425 0.67196356163324 0.50000000000000 65.380 24 Zn 0.17196356163324 0.42730730152575 0.00000000000000 65.380 25 Rb 0.89026796432264 0.89026796432264 0.00000000000000 85.468 26 Rb 0.60973203567736 0.39026796432264 0.50000000000000 85.468 27 Rb 0.39026796432264 0.60973203567736 0.50000000000000 85.468 28 Rb 0.10973203567736 0.10973203567736 0.00000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.310850390000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.310850390000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.689721799999999 Atomic positions (fractional): 1 Li 0.29918993818647 0.29918993818647 0.12500000000000 6.941 > 1 2 Li 0.29918993818647 0.29918993818647 0.37500000000000 6.941 > 1 3 Li 0.29918993818647 0.29918993818647 0.62500000000000 6.941 > 1 4 Li 0.29918993818647 0.29918993818647 0.87500000000000 6.941 > 1 5 Li 0.70081006181353 0.70081006181353 0.12500000000000 6.941 > 5 6 Li 0.70081006181353 0.70081006181353 0.37500000000000 6.941 > 5 7 Li 0.70081006181353 0.70081006181353 0.62500000000000 6.941 > 5 8 Li 0.70081006181353 0.70081006181353 0.87500000000000 6.941 > 5 9 Li 0.20081006181353 0.79918993818647 0.00000000000000 6.941 > 9 10 Li 0.20081006181353 0.79918993818647 0.25000000000000 6.941 > 9 11 Li 0.20081006181353 0.79918993818647 0.50000000000000 6.941 > 9 12 Li 0.20081006181353 0.79918993818647 0.75000000000000 6.941 > 9 13 Li 0.79918993818647 0.20081006181353 0.00000000000000 6.941 > 13 14 Li 0.79918993818647 0.20081006181353 0.25000000000000 6.941 > 13 15 Li 0.79918993818647 0.20081006181353 0.50000000000000 6.941 > 13 16 Li 0.79918993818647 0.20081006181353 0.75000000000000 6.941 > 13 17 O 0.65468704610041 0.88535030245972 0.12500000000000 15.999 > 17 18 O 0.65468704610041 0.88535030245972 0.37500000000000 15.999 > 17 19 O 0.65468704610041 0.88535030245972 0.62500000000000 15.999 > 17 20 O 0.65468704610041 0.88535030245972 0.87500000000000 15.999 > 17 21 O 0.11464969754028 0.34531295389958 0.12500000000000 15.999 > 21 22 O 0.11464969754028 0.34531295389958 0.37500000000000 15.999 > 21 23 O 0.11464969754028 0.34531295389958 0.62500000000000 15.999 > 21 24 O 0.11464969754028 0.34531295389958 0.87500000000000 15.999 > 21 25 O 0.88535030245972 0.65468704610041 0.12500000000000 15.999 > 25 26 O 0.88535030245972 0.65468704610041 0.37500000000000 15.999 > 25 27 O 0.88535030245972 0.65468704610041 0.62500000000000 15.999 > 25 28 O 0.88535030245972 0.65468704610041 0.87500000000000 15.999 > 25 29 O 0.84531295389959 0.38535030245972 0.00000000000000 15.999 > 29 30 O 0.84531295389959 0.38535030245972 0.25000000000000 15.999 > 29 31 O 0.84531295389959 0.38535030245972 0.50000000000000 15.999 > 29 32 O 0.84531295389959 0.38535030245972 0.75000000000000 15.999 > 29 33 O 0.35944226927546 0.35944226927546 0.00000000000000 15.999 > 33 34 O 0.35944226927546 0.35944226927546 0.25000000000000 15.999 > 33 35 O 0.35944226927546 0.35944226927546 0.50000000000000 15.999 > 33 36 O 0.35944226927546 0.35944226927546 0.75000000000000 15.999 > 33 37 O 0.14055773072454 0.85944226927546 0.12500000000000 15.999 > 37 38 O 0.14055773072454 0.85944226927546 0.37500000000000 15.999 > 37 39 O 0.14055773072454 0.85944226927546 0.62500000000000 15.999 > 37 40 O 0.14055773072454 0.85944226927546 0.87500000000000 15.999 > 37 41 O 0.85944226927546 0.14055773072454 0.12500000000000 15.999 > 41 42 O 0.85944226927546 0.14055773072454 0.37500000000000 15.999 > 41 43 O 0.85944226927546 0.14055773072454 0.62500000000000 15.999 > 41 44 O 0.85944226927546 0.14055773072454 0.87500000000000 15.999 > 41 45 O 0.64055773072454 0.64055773072454 0.00000000000000 15.999 > 45 46 O 0.64055773072454 0.64055773072454 0.25000000000000 15.999 > 45 47 O 0.64055773072454 0.64055773072454 0.50000000000000 15.999 > 45 48 O 0.64055773072454 0.64055773072454 0.75000000000000 15.999 > 45 49 O 0.34531295389958 0.11464969754028 0.12500000000000 15.999 > 49 50 O 0.34531295389958 0.11464969754028 0.37500000000000 15.999 > 49 51 O 0.34531295389958 0.11464969754028 0.62500000000000 15.999 > 49 52 O 0.34531295389958 0.11464969754028 0.87500000000000 15.999 > 49 53 O 0.61464969754028 0.15468704610042 0.00000000000000 15.999 > 53 54 O 0.61464969754028 0.15468704610042 0.25000000000000 15.999 > 53 55 O 0.61464969754028 0.15468704610042 0.50000000000000 15.999 > 53 56 O 0.61464969754028 0.15468704610042 0.75000000000000 15.999 > 53 57 O 0.38535030245972 0.84531295389959 0.00000000000000 15.999 > 57 58 O 0.38535030245972 0.84531295389959 0.25000000000000 15.999 > 57 59 O 0.38535030245972 0.84531295389959 0.50000000000000 15.999 > 57 60 O 0.38535030245972 0.84531295389959 0.75000000000000 15.999 > 57 61 O 0.15468704610042 0.61464969754028 0.00000000000000 15.999 > 61 62 O 0.15468704610042 0.61464969754028 0.25000000000000 15.999 > 61 63 O 0.15468704610042 0.61464969754028 0.50000000000000 15.999 > 61 64 O 0.15468704610042 0.61464969754028 0.75000000000000 15.999 > 61 65 Zn 0.57269269847425 0.82803643836676 0.00000000000000 65.380 > 65 66 Zn 0.57269269847425 0.82803643836676 0.25000000000000 65.380 > 65 67 Zn 0.57269269847425 0.82803643836676 0.50000000000000 65.380 > 65 68 Zn 0.57269269847425 0.82803643836676 0.75000000000000 65.380 > 65 69 Zn 0.42730730152575 0.17196356163324 0.00000000000000 65.380 > 69 70 Zn 0.42730730152575 0.17196356163324 0.25000000000000 65.380 > 69 71 Zn 0.42730730152575 0.17196356163324 0.50000000000000 65.380 > 69 72 Zn 0.42730730152575 0.17196356163324 0.75000000000000 65.380 > 69 73 Zn 0.32803643836676 0.92730730152575 0.12500000000000 65.380 > 73 74 Zn 0.32803643836676 0.92730730152575 0.37500000000000 65.380 > 73 75 Zn 0.32803643836676 0.92730730152575 0.62500000000000 65.380 > 73 76 Zn 0.32803643836676 0.92730730152575 0.87500000000000 65.380 > 73 77 Zn 0.67196356163324 0.07269269847425 0.12500000000000 65.380 > 77 78 Zn 0.67196356163324 0.07269269847425 0.37500000000000 65.380 > 77 79 Zn 0.67196356163324 0.07269269847425 0.62500000000000 65.380 > 77 80 Zn 0.67196356163324 0.07269269847425 0.87500000000000 65.380 > 77 81 Zn 0.82803643836676 0.57269269847425 0.00000000000000 65.380 > 81 82 Zn 0.82803643836676 0.57269269847425 0.25000000000000 65.380 > 81 83 Zn 0.82803643836676 0.57269269847425 0.50000000000000 65.380 > 81 84 Zn 0.82803643836676 0.57269269847425 0.75000000000000 65.380 > 81 85 Zn 0.92730730152575 0.32803643836676 0.12500000000000 65.380 > 85 86 Zn 0.92730730152575 0.32803643836676 0.37500000000000 65.380 > 85 87 Zn 0.92730730152575 0.32803643836676 0.62500000000000 65.380 > 85 88 Zn 0.92730730152575 0.32803643836676 0.87500000000000 65.380 > 85 89 Zn 0.07269269847425 0.67196356163324 0.12500000000000 65.380 > 89 90 Zn 0.07269269847425 0.67196356163324 0.37500000000000 65.380 > 89 91 Zn 0.07269269847425 0.67196356163324 0.62500000000000 65.380 > 89 92 Zn 0.07269269847425 0.67196356163324 0.87500000000000 65.380 > 89 93 Zn 0.17196356163324 0.42730730152575 0.00000000000000 65.380 > 93 94 Zn 0.17196356163324 0.42730730152575 0.25000000000000 65.380 > 93 95 Zn 0.17196356163324 0.42730730152575 0.50000000000000 65.380 > 93 96 Zn 0.17196356163324 0.42730730152575 0.75000000000000 65.380 > 93 97 Rb 0.89026796432264 0.89026796432264 0.00000000000000 85.468 > 97 98 Rb 0.89026796432264 0.89026796432264 0.25000000000000 85.468 > 97 99 Rb 0.89026796432264 0.89026796432264 0.50000000000000 85.468 > 97 100 Rb 0.89026796432264 0.89026796432264 0.75000000000000 85.468 > 97 101 Rb 0.60973203567736 0.39026796432264 0.12500000000000 85.468 > 101 102 Rb 0.60973203567736 0.39026796432264 0.37500000000000 85.468 > 101 103 Rb 0.60973203567736 0.39026796432264 0.62500000000000 85.468 > 101 104 Rb 0.60973203567736 0.39026796432264 0.87500000000000 85.468 > 101 105 Rb 0.39026796432264 0.60973203567736 0.12500000000000 85.468 > 105 106 Rb 0.39026796432264 0.60973203567736 0.37500000000000 85.468 > 105 107 Rb 0.39026796432264 0.60973203567736 0.62500000000000 85.468 > 105 108 Rb 0.39026796432264 0.60973203567736 0.87500000000000 85.468 > 105 109 Rb 0.10973203567736 0.10973203567736 0.00000000000000 85.468 > 109 110 Rb 0.10973203567736 0.10973203567736 0.25000000000000 85.468 > 109 111 Rb 0.10973203567736 0.10973203567736 0.50000000000000 85.468 > 109 112 Rb 0.10973203567736 0.10973203567736 0.75000000000000 85.468 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9877850 0.0000000 0.0000000 0.0000000 3.9877850 0.0000000 0.0000000 0.0000000 4.0278546 -------------------------- Born effective charges -------------------------- 1 Li 0.8793577 -0.1809320 0.0000000 -0.1809320 0.8793577 0.0000000 0.0000000 0.0000000 0.9254447 2 Li 0.8793577 -0.1809320 0.0000000 -0.1809320 0.8793577 0.0000000 0.0000000 0.0000000 0.9254447 3 Li 0.8793577 0.1809320 0.0000000 0.1809320 0.8793577 0.0000000 0.0000000 0.0000000 0.9254447 4 Li 0.8793577 0.1809320 0.0000000 0.1809320 0.8793577 0.0000000 0.0000000 0.0000000 0.9254447 5 O -1.6210402 -0.0171905 0.0000000 -0.2513835 -2.2207400 0.0000000 0.0000000 0.0000000 -2.3306230 6 O -2.2207400 -0.2513835 0.0000000 -0.0171905 -1.6210402 0.0000000 0.0000000 0.0000000 -2.3306230 7 O -2.2207400 -0.2513835 0.0000000 -0.0171905 -1.6210402 0.0000000 0.0000000 0.0000000 -2.3306230 8 O -1.6210402 0.0171905 0.0000000 0.2513835 -2.2207400 0.0000000 0.0000000 0.0000000 -2.3306230 9 O -2.2194845 0.4246499 0.0000000 0.4246499 -2.2194845 0.0000000 0.0000000 0.0000000 -1.6691455 10 O -2.2194845 -0.4246499 0.0000000 -0.4246499 -2.2194845 0.0000000 0.0000000 0.0000000 -1.6691455 11 O -2.2194845 -0.4246499 0.0000000 -0.4246499 -2.2194845 0.0000000 0.0000000 0.0000000 -1.6691455 12 O -2.2194845 0.4246499 0.0000000 0.4246499 -2.2194845 0.0000000 0.0000000 0.0000000 -1.6691455 13 O -1.6210402 -0.0171905 0.0000000 -0.2513835 -2.2207400 0.0000000 0.0000000 0.0000000 -2.3306230 14 O -2.2207400 0.2513835 0.0000000 0.0171905 -1.6210402 0.0000000 0.0000000 0.0000000 -2.3306230 15 O -2.2207400 0.2513835 0.0000000 0.0171905 -1.6210402 0.0000000 0.0000000 0.0000000 -2.3306230 16 O -1.6210402 0.0171905 0.0000000 0.2513835 -2.2207400 0.0000000 0.0000000 0.0000000 -2.3306230 17 Zn 1.9804785 -0.3600341 0.0000000 -0.1095179 1.8691417 0.0000000 0.0000000 0.0000000 2.0987797 18 Zn 1.9804785 -0.3600341 0.0000000 -0.1095179 1.8691417 0.0000000 0.0000000 0.0000000 2.0987797 19 Zn 1.8691417 0.1095179 0.0000000 0.3600341 1.9804785 0.0000000 0.0000000 0.0000000 2.0987797 20 Zn 1.8691417 0.1095179 0.0000000 0.3600341 1.9804785 0.0000000 0.0000000 0.0000000 2.0987797 21 Zn 1.8691417 -0.1095179 0.0000000 -0.3600341 1.9804785 0.0000000 0.0000000 0.0000000 2.0987797 22 Zn 1.9804785 0.3600341 0.0000000 0.1095179 1.8691417 0.0000000 0.0000000 0.0000000 2.0987797 23 Zn 1.9804785 0.3600341 0.0000000 0.1095179 1.8691417 0.0000000 0.0000000 0.0000000 2.0987797 24 Zn 1.8691417 -0.1095179 0.0000000 -0.3600341 1.9804785 0.0000000 0.0000000 0.0000000 2.0987797 25 Rb 1.3322868 -0.1185110 0.0000000 -0.1185110 1.3322868 0.0000000 0.0000000 0.0000000 1.2073874 26 Rb 1.3322868 0.1185110 0.0000000 0.1185110 1.3322868 0.0000000 0.0000000 0.0000000 1.2073874 27 Rb 1.3322868 0.1185110 0.0000000 0.1185110 1.3322868 0.0000000 0.0000000 0.0000000 1.2073874 28 Rb 1.3322868 -0.1185110 0.0000000 -0.1185110 1.3322868 0.0000000 0.0000000 0.0000000 1.2073874 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 15 ] 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: 287, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/48) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.455 ( 0.000 0.000 0.000) 0.000 1.455 ( 0.000 0.000 0.000) 0.000 1.777 ( 0.000 0.000 0.000) 0.000 1.820 ( 0.000 0.000 0.000) 0.000 2.030 ( 0.000 0.000 0.000) 0.000 2.216 ( 0.000 0.000 0.000) 0.000 2.379 ( 0.000 0.000 0.000) 0.000 2.379 ( 0.000 0.000 0.000) 0.000 2.508 ( 0.000 0.000 0.000) 0.000 2.508 ( 0.000 0.000 0.000) 0.000 2.761 ( 0.000 0.000 0.000) 0.000 2.807 ( 0.000 0.000 0.000) 0.000 2.807 ( 0.000 0.000 0.000) 0.000 2.852 ( 0.000 0.000 0.000) 0.000 3.179 ( 0.000 0.000 0.000) 0.000 3.183 ( 0.000 0.000 0.000) 0.000 3.673 ( 0.000 0.000 0.000) 0.000 3.708 ( 0.000 0.000 0.000) 0.000 3.797 ( 0.000 0.000 0.000) 0.000 3.797 ( 0.000 0.000 0.000) 0.000 3.971 ( 0.000 0.000 0.000) 0.000 3.971 ( 0.000 0.000 0.000) 0.000 4.017 ( 0.000 0.000 0.000) 0.000 4.220 ( 0.000 0.000 0.000) 0.000 4.247 ( 0.000 0.000 0.000) 0.000 4.347 ( 0.000 0.000 0.000) 0.000 4.784 ( 0.000 0.000 0.000) 0.000 4.867 ( 0.000 0.000 0.000) 0.000 5.294 ( 0.000 0.000 0.000) 0.000 5.294 ( 0.000 0.000 0.000) 0.000 5.593 ( 0.000 0.000 0.000) 0.000 5.593 ( 0.000 0.000 0.000) 0.000 6.007 ( 0.000 0.000 0.000) 0.000 7.413 ( 0.000 0.000 0.000) 0.000 7.413 ( 0.000 0.000 0.000) 0.000 7.624 ( 0.000 0.000 0.000) 0.000 7.859 ( 0.000 0.000 0.000) 0.000 7.888 ( 0.000 0.000 0.000) 0.000 7.888 ( 0.000 0.000 0.000) 0.000 7.919 ( 0.000 0.000 0.000) 0.000 8.101 ( 0.000 0.000 0.000) 0.000 8.636 ( 0.000 0.000 0.000) 0.000 8.636 ( 0.000 0.000 0.000) 0.000 8.800 ( 0.000 0.000 0.000) 0.000 9.068 ( 0.000 0.000 0.000) 0.000 9.068 ( 0.000 0.000 0.000) 0.000 9.221 ( 0.000 0.000 0.000) 0.000 9.681 ( 0.000 0.000 0.000) 0.000 10.110 ( 0.000 0.000 0.000) 0.000 10.949 ( 0.000 0.000 0.000) 0.000 11.720 ( 0.000 0.000 0.000) 0.000 11.720 ( 0.000 0.000 0.000) 0.000 11.868 ( 0.000 0.000 0.000) 0.000 11.996 ( 0.000 0.000 0.000) 0.000 12.103 ( 0.000 0.000 0.000) 0.000 12.639 ( 0.000 0.000 0.000) 0.000 12.639 ( 0.000 0.000 0.000) 0.000 12.742 ( 0.000 0.000 0.000) 0.000 12.742 ( 0.000 0.000 0.000) 0.000 13.205 ( 0.000 0.000 0.000) 0.000 13.205 ( 0.000 0.000 0.000) 0.000 13.286 ( 0.000 0.000 0.000) 0.000 13.369 ( 0.000 0.000 0.000) 0.000 13.447 ( 0.000 0.000 0.000) 0.000 14.319 ( 0.000 0.000 0.000) 0.000 14.981 ( 0.000 0.000 0.000) 0.000 15.557 ( 0.000 0.000 0.000) 0.000 15.557 ( 0.000 0.000 0.000) 0.000 15.684 ( 0.000 0.000 0.000) 0.000 15.781 ( 0.000 0.000 0.000) 0.000 16.837 ( 0.000 0.000 0.000) 0.000 16.837 ( 0.000 0.000 0.000) 0.000 16.863 ( 0.000 0.000 0.000) 0.000 17.084 ( 0.000 0.000 0.000) 0.000 17.086 ( 0.000 0.000 0.000) 0.000 17.086 ( 0.000 0.000 0.000) 0.000 17.087 ( 0.000 0.000 0.000) 0.000 17.672 ( 0.000 0.000 0.000) 0.000 17.672 ( 0.000 0.000 0.000) 0.000 17.754 ( 0.000 0.000 0.000) 0.000 17.934 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/48) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 25.482 0.000 0.000) 25.482 0.524 ( 26.810 0.000 0.000) 26.810 0.992 ( 48.523 0.000 0.000) 48.523 1.419 ( -3.970 0.000 0.000) 3.970 1.484 ( 2.843 0.000 0.000) 2.843 1.786 ( -3.667 0.000 0.000) 3.667 1.830 ( 0.799 0.000 0.000) 0.799 1.973 ( -3.698 0.000 0.000) 3.698 2.216 ( 0.093 0.000 0.000) 0.093 2.310 ( -6.503 0.000 0.000) 6.503 2.312 ( -2.853 0.000 0.000) 2.853 2.412 ( -7.802 0.000 0.000) 7.802 2.559 ( 5.154 0.000 0.000) 5.154 2.635 ( -9.130 0.000 0.000) 9.130 2.861 ( 1.131 0.000 0.000) 1.131 2.896 ( 7.079 0.000 0.000) 7.079 3.054 ( 13.511 0.000 0.000) 13.511 3.087 ( -8.431 0.000 0.000) 8.431 3.288 ( 9.081 0.000 0.000) 9.081 3.612 ( -7.879 0.000 0.000) 7.879 3.736 ( -6.844 0.000 0.000) 6.844 3.759 ( -3.913 0.000 0.000) 3.913 3.804 ( -3.775 0.000 0.000) 3.775 3.870 ( 6.428 0.000 0.000) 6.428 4.011 ( -0.584 0.000 0.000) 0.584 4.108 ( -0.430 0.000 0.000) 0.430 4.218 ( -2.963 0.000 0.000) 2.963 4.237 ( 0.181 0.000 0.000) 0.181 4.371 ( 2.326 0.000 0.000) 2.326 4.716 ( -7.446 0.000 0.000) 7.446 4.901 ( 4.415 0.000 0.000) 4.415 5.280 ( -4.517 0.000 0.000) 4.517 5.359 ( 6.301 0.000 0.000) 6.301 5.655 ( 5.710 0.000 0.000) 5.710 5.833 ( -5.022 0.000 0.000) 5.022 5.983 ( -2.549 0.000 0.000) 2.549 7.431 ( 1.867 0.000 0.000) 1.867 7.600 ( -2.234 0.000 0.000) 2.234 7.677 ( 1.562 0.000 0.000) 1.562 7.862 ( 0.282 0.000 0.000) 0.282 7.885 ( -0.273 0.000 0.000) 0.273 7.891 ( 0.296 0.000 0.000) 0.296 7.916 ( -0.290 0.000 0.000) 0.290 7.996 ( -8.645 0.000 0.000) 8.645 8.705 ( 5.231 0.000 0.000) 5.231 8.716 ( -0.612 0.000 0.000) 0.612 8.823 ( 1.401 0.000 0.000) 1.401 8.953 ( -7.282 0.000 0.000) 7.282 9.366 ( 9.983 0.000 0.000) 9.983 9.747 ( 6.736 0.000 0.000) 6.736 9.971 ( -8.419 0.000 0.000) 8.419 10.126 ( -0.335 0.000 0.000) 0.335 11.054 ( 10.285 0.000 0.000) 10.285 11.689 ( -3.580 0.000 0.000) 3.580 11.877 ( 0.899 0.000 0.000) 0.899 11.979 ( -1.591 0.000 0.000) 1.591 12.113 ( 1.255 0.000 0.000) 1.255 12.370 ( -4.930 0.000 0.000) 4.930 12.646 ( 0.716 0.000 0.000) 0.716 12.653 ( 1.314 0.000 0.000) 1.314 12.729 ( -1.289 0.000 0.000) 1.289 12.735 ( -0.710 0.000 0.000) 0.710 13.199 ( -0.367 0.000 0.000) 0.367 13.269 ( -1.521 0.000 0.000) 1.521 13.380 ( 0.997 0.000 0.000) 0.997 13.442 ( -0.513 0.000 0.000) 0.513 13.626 ( 8.439 0.000 0.000) 8.439 14.247 ( -7.111 0.000 0.000) 7.111 14.996 ( 1.826 0.000 0.000) 1.826 15.543 ( -15.381 0.000 0.000) 15.381 15.582 ( 2.245 0.000 0.000) 2.245 15.706 ( -1.703 0.000 0.000) 1.703 16.672 ( 9.078 0.000 0.000) 9.078 16.832 ( -0.503 0.000 0.000) 0.503 16.949 ( 10.294 0.000 0.000) 10.294 17.084 ( 0.018 0.000 0.000) 0.018 17.086 ( -0.020 0.000 0.000) 0.020 17.086 ( 0.019 0.000 0.000) 0.019 17.087 ( 0.008 0.000 0.000) 0.008 17.586 ( -6.045 0.000 0.000) 6.045 17.660 ( 0.205 0.000 0.000) 0.205 17.817 ( 2.615 0.000 0.000) 2.615 17.898 ( -2.522 0.000 0.000) 2.522 18.021 ( -1.367 0.000 0.000) 1.367 ======================= Grid point 2 (3/48) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 20.508 0.000 0.000) 20.508 1.034 ( 25.622 0.000 0.000) 25.622 1.279 ( -11.312 0.000 0.000) 11.312 1.487 ( -17.453 0.000 0.000) 17.453 1.561 ( 5.105 0.000 0.000) 5.105 1.679 ( -6.671 0.000 0.000) 6.671 1.852 ( 22.883 0.000 0.000) 22.883 2.147 ( -10.359 0.000 0.000) 10.359 2.188 ( 23.216 0.000 0.000) 23.216 2.226 ( 1.257 0.000 0.000) 1.257 2.280 ( -4.775 0.000 0.000) 4.775 2.345 ( 6.257 0.000 0.000) 6.257 2.450 ( -9.047 0.000 0.000) 9.047 2.700 ( 9.044 0.000 0.000) 9.044 2.735 ( -18.254 0.000 0.000) 18.254 2.895 ( -10.578 0.000 0.000) 10.578 3.076 ( 10.174 0.000 0.000) 10.174 3.307 ( -16.367 0.000 0.000) 16.367 3.313 ( 12.556 0.000 0.000) 12.556 3.479 ( 9.771 0.000 0.000) 9.771 3.529 ( -9.749 0.000 0.000) 9.749 3.648 ( -7.399 0.000 0.000) 7.399 3.899 ( 5.750 0.000 0.000) 5.750 3.984 ( -2.737 0.000 0.000) 2.737 4.008 ( 7.205 0.000 0.000) 7.205 4.125 ( 2.902 0.000 0.000) 2.902 4.134 ( -5.555 0.000 0.000) 5.555 4.203 ( -3.712 0.000 0.000) 3.712 4.433 ( 4.185 0.000 0.000) 4.185 4.549 ( -8.068 0.000 0.000) 8.068 5.020 ( 7.212 0.000 0.000) 7.212 5.163 ( -7.131 0.000 0.000) 7.131 5.517 ( 9.340 0.000 0.000) 9.340 5.697 ( -8.652 0.000 0.000) 8.652 5.785 ( 6.973 0.000 0.000) 6.973 5.907 ( -5.288 0.000 0.000) 5.288 7.481 ( 3.106 0.000 0.000) 3.106 7.545 ( -3.273 0.000 0.000) 3.273 7.727 ( 3.826 0.000 0.000) 3.826 7.833 ( -7.245 0.000 0.000) 7.245 7.869 ( 0.452 0.000 0.000) 0.452 7.878 ( -0.446 0.000 0.000) 0.446 7.899 ( 0.477 0.000 0.000) 0.477 7.908 ( -0.474 0.000 0.000) 0.474 8.732 ( 2.308 0.000 0.000) 2.308 8.777 ( 0.501 0.000 0.000) 0.501 8.837 ( -0.084 0.000 0.000) 0.084 8.839 ( -2.949 0.000 0.000) 2.949 9.564 ( 10.551 0.000 0.000) 10.551 9.776 ( -11.019 0.000 0.000) 11.019 9.916 ( 9.417 0.000 0.000) 9.417 10.069 ( -5.697 0.000 0.000) 5.697 11.308 ( 14.451 0.000 0.000) 14.451 11.558 ( -10.257 0.000 0.000) 10.257 11.902 ( 1.727 0.000 0.000) 1.727 11.941 ( -2.139 0.000 0.000) 2.139 12.160 ( 3.788 0.000 0.000) 3.788 12.258 ( -5.922 0.000 0.000) 5.922 12.667 ( 1.395 0.000 0.000) 1.395 12.684 ( 1.732 0.000 0.000) 1.732 12.698 ( -1.737 0.000 0.000) 1.737 12.715 ( -1.377 0.000 0.000) 1.377 13.203 ( 0.968 0.000 0.000) 0.968 13.234 ( -1.958 0.000 0.000) 1.958 13.403 ( 1.312 0.000 0.000) 1.312 13.427 ( -1.022 0.000 0.000) 1.022 13.831 ( 11.935 0.000 0.000) 11.935 14.063 ( -11.313 0.000 0.000) 11.313 15.069 ( 6.217 0.000 0.000) 6.217 15.253 ( -12.777 0.000 0.000) 12.777 15.632 ( 2.615 0.000 0.000) 2.615 15.676 ( -1.851 0.000 0.000) 1.851 16.775 ( 2.916 0.000 0.000) 2.916 16.815 ( -1.385 0.000 0.000) 1.385 17.085 ( 0.027 0.000 0.000) 0.027 17.085 ( -0.026 0.000 0.000) 0.026 17.087 ( 0.020 0.000 0.000) 0.020 17.087 ( -0.006 0.000 0.000) 0.006 17.222 ( 14.621 0.000 0.000) 14.621 17.450 ( -8.687 0.000 0.000) 8.687 17.680 ( 2.288 0.000 0.000) 2.288 17.760 ( -5.562 0.000 0.000) 5.562 17.925 ( 3.289 0.000 0.000) 3.289 17.983 ( -2.530 0.000 0.000) 2.530 ======================= Grid point 6 (4/48) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 17.117 17.117 0.000) 24.207 0.726 ( 17.996 17.996 0.000) 25.449 1.408 ( 34.855 34.855 0.000) 49.292 1.415 ( -1.888 -1.888 0.000) 2.670 1.490 ( 1.785 1.785 0.000) 2.525 1.764 ( -2.605 -2.605 0.000) 3.683 1.808 ( -4.568 -4.568 0.000) 6.461 1.961 ( 1.504 1.504 0.000) 2.127 2.165 ( -7.654 -7.654 0.000) 10.824 2.216 ( 0.091 0.091 0.000) 0.129 2.302 ( -1.478 -1.478 0.000) 2.090 2.384 ( -4.407 -4.407 0.000) 6.233 2.541 ( 1.409 1.409 0.000) 1.993 2.683 ( -6.491 -6.491 0.000) 9.179 2.747 ( 2.371 2.371 0.000) 3.354 3.000 ( -7.991 -7.991 0.000) 11.301 3.009 ( 5.023 5.023 0.000) 7.103 3.146 ( 9.288 9.288 0.000) 13.135 3.379 ( 8.061 8.061 0.000) 11.400 3.581 ( -4.964 -4.964 0.000) 7.020 3.763 ( -6.939 -6.939 0.000) 9.813 3.794 ( -0.164 -0.164 0.000) 0.233 3.823 ( 0.590 0.590 0.000) 0.834 3.835 ( -6.279 -6.279 0.000) 8.880 3.867 ( 2.615 2.615 0.000) 3.698 4.004 ( -0.788 -0.788 0.000) 1.114 4.189 ( -2.976 -2.976 0.000) 4.209 4.317 ( -2.483 -2.483 0.000) 3.512 4.402 ( 3.046 3.046 0.000) 4.308 4.705 ( -3.065 -3.065 0.000) 4.335 4.885 ( 1.069 1.069 0.000) 1.512 5.221 ( -3.938 -3.938 0.000) 5.569 5.414 ( 4.476 4.476 0.000) 6.330 5.617 ( 0.940 0.940 0.000) 1.330 5.883 ( 0.032 0.032 0.000) 0.046 5.968 ( -1.681 -1.681 0.000) 2.377 7.415 ( 0.238 0.238 0.000) 0.336 7.583 ( -2.094 -2.094 0.000) 2.961 7.706 ( 1.780 1.780 0.000) 2.517 7.864 ( 0.283 0.283 0.000) 0.401 7.888 ( 0.010 0.010 0.000) 0.014 7.888 ( 0.010 0.010 0.000) 0.014 7.913 ( -0.288 -0.288 0.000) 0.408 7.930 ( -5.720 -5.720 0.000) 8.089 8.589 ( -1.350 -1.350 0.000) 1.909 8.795 ( -4.087 -4.087 0.000) 5.780 8.849 ( 3.098 3.098 0.000) 4.381 8.893 ( -1.748 -1.748 0.000) 2.473 9.464 ( 8.590 8.590 0.000) 12.148 9.790 ( 4.778 4.778 0.000) 6.757 10.018 ( -0.511 -0.511 0.000) 0.723 10.164 ( 1.516 1.516 0.000) 2.144 11.115 ( 7.111 7.111 0.000) 10.056 11.628 ( -4.482 -4.482 0.000) 6.338 11.884 ( 0.723 0.723 0.000) 1.022 11.966 ( -1.260 -1.260 0.000) 1.781 12.124 ( 1.183 1.183 0.000) 1.673 12.347 ( -3.365 -3.365 0.000) 4.759 12.639 ( -0.014 -0.014 0.000) 0.020 12.676 ( 1.600 1.600 0.000) 2.263 12.706 ( -1.605 -1.605 0.000) 2.270 12.742 ( -0.019 -0.019 0.000) 0.027 13.255 ( 2.839 2.839 0.000) 4.015 13.285 ( 1.112 1.112 0.000) 1.573 13.388 ( 0.801 0.801 0.000) 1.133 13.438 ( -0.402 -0.402 0.000) 0.569 13.651 ( 4.339 4.339 0.000) 6.136 14.197 ( -6.036 -6.036 0.000) 8.536 15.006 ( 1.248 1.248 0.000) 1.764 15.434 ( -5.079 -5.079 0.000) 7.183 15.487 ( -10.481 -10.481 0.000) 14.823 15.574 ( -5.930 -5.930 0.000) 8.387 16.872 ( 12.995 12.995 0.000) 18.378 16.924 ( 4.820 4.820 0.000) 6.816 16.981 ( 4.986 4.986 0.000) 7.051 17.085 ( 0.016 0.016 0.000) 0.023 17.086 ( -0.011 -0.011 0.000) 0.016 17.086 ( 0.014 0.014 0.000) 0.020 17.087 ( 0.005 0.005 0.000) 0.007 17.520 ( -4.168 -4.168 0.000) 5.895 17.597 ( -3.668 -3.668 0.000) 5.188 17.846 ( -4.655 -4.655 0.000) 6.583 17.873 ( 3.788 3.788 0.000) 5.356 18.049 ( 0.287 0.287 0.000) 0.406 ======================= Grid point 7 (5/48) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 16.668 8.677 0.000) 18.791 1.128 ( 21.986 8.901 0.000) 23.719 1.313 ( -8.925 2.835 0.000) 9.365 1.538 ( -19.136 3.201 0.000) 19.402 1.562 ( 5.203 0.299 0.000) 5.212 1.677 ( -6.006 -0.409 0.000) 6.020 1.975 ( 9.014 6.806 0.000) 11.295 2.067 ( -3.143 -7.988 0.000) 8.584 2.210 ( 27.115 8.490 0.000) 28.413 2.226 ( 1.240 0.037 0.000) 1.240 2.279 ( -4.550 -0.310 0.000) 4.561 2.346 ( 10.020 1.595 0.000) 10.147 2.482 ( -10.192 1.750 0.000) 10.341 2.640 ( 7.786 -4.699 0.000) 9.094 2.762 ( -10.875 4.203 0.000) 11.659 2.818 ( -9.950 -6.964 0.000) 12.144 3.097 ( 5.932 2.161 0.000) 6.313 3.288 ( -11.137 0.890 0.000) 11.173 3.369 ( 4.118 2.848 0.000) 5.007 3.535 ( -8.599 -0.364 0.000) 8.606 3.553 ( 9.056 6.649 0.000) 11.234 3.710 ( -6.789 5.342 0.000) 8.639 3.866 ( 3.188 -10.870 0.000) 11.328 3.898 ( 1.798 -6.503 0.000) 6.747 3.981 ( 6.914 -2.554 0.000) 7.370 4.011 ( 3.957 -3.091 0.000) 5.021 4.105 ( -5.529 -2.957 0.000) 6.270 4.174 ( -10.155 -5.803 0.000) 11.696 4.481 ( 4.974 4.490 0.000) 6.701 4.593 ( -6.557 4.085 0.000) 7.725 4.978 ( 6.978 -3.726 0.000) 7.910 5.117 ( -6.738 -4.493 0.000) 8.099 5.535 ( 7.160 2.436 0.000) 7.563 5.637 ( -1.639 -1.342 0.000) 2.118 5.865 ( 0.401 3.217 0.000) 3.242 5.916 ( -3.500 0.303 0.000) 3.513 7.450 ( 3.098 -2.018 0.000) 3.697 7.522 ( -3.865 -2.377 0.000) 4.537 7.746 ( 2.741 1.428 0.000) 3.091 7.820 ( -4.953 -1.192 0.000) 5.095 7.872 ( 0.454 0.286 0.000) 0.536 7.881 ( -0.448 0.291 0.000) 0.534 7.896 ( 0.475 -0.278 0.000) 0.550 7.905 ( -0.471 -0.284 0.000) 0.550 8.614 ( 3.097 -5.367 0.000) 6.196 8.695 ( -5.057 -6.469 0.000) 8.211 8.878 ( 0.838 2.435 0.000) 2.575 8.888 ( -0.129 1.149 0.000) 1.156 9.649 ( 9.861 7.117 0.000) 12.161 9.817 ( -5.591 3.245 0.000) 6.464 10.028 ( 5.060 8.426 0.000) 9.829 10.137 ( -4.202 5.582 0.000) 6.987 11.309 ( 11.520 0.711 0.000) 11.542 11.511 ( -8.319 -3.957 0.000) 9.212 11.904 ( 1.397 0.219 0.000) 1.414 11.936 ( -1.722 -0.520 0.000) 1.798 12.167 ( 3.443 0.640 0.000) 3.502 12.255 ( -5.267 -0.780 0.000) 5.324 12.648 ( 0.954 -0.952 0.000) 1.348 12.674 ( -1.604 -1.543 0.000) 2.225 12.708 ( 1.551 1.478 0.000) 2.143 12.732 ( -0.927 0.872 0.000) 1.273 13.284 ( 0.844 7.308 0.000) 7.357 13.296 ( -0.156 5.631 0.000) 5.633 13.407 ( 1.060 0.358 0.000) 1.119 13.426 ( -0.819 -0.091 0.000) 0.824 13.805 ( 10.552 -2.206 0.000) 10.780 14.023 ( -11.033 -4.294 0.000) 11.839 15.063 ( 5.276 -0.302 0.000) 5.285 15.227 ( -11.670 -2.442 0.000) 11.922 15.437 ( 2.647 -13.858 0.000) 14.109 15.502 ( -3.458 -13.753 0.000) 14.181 16.957 ( 1.606 14.088 0.000) 14.179 16.975 ( 0.040 12.600 0.000) 12.600 17.085 ( 0.023 0.011 0.000) 0.026 17.085 ( -0.021 0.002 0.000) 0.021 17.087 ( 0.018 0.007 0.000) 0.020 17.087 ( -0.006 0.004 0.000) 0.007 17.229 ( 13.783 0.710 0.000) 13.802 17.425 ( -6.723 -1.879 0.000) 6.981 17.585 ( 3.364 -7.677 0.000) 8.382 17.711 ( -8.118 -4.663 0.000) 9.362 17.955 ( 4.050 2.469 0.000) 4.744 18.022 ( -2.695 2.211 0.000) 3.486 ======================= Grid point 12 (6/48) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 8.343 8.343 0.000) 11.798 1.340 ( -1.396 -1.396 0.000) 1.974 1.344 ( 12.281 12.281 0.000) 17.368 1.537 ( -5.300 -5.300 0.000) 7.496 1.589 ( 2.813 2.813 0.000) 3.978 1.651 ( -2.587 -2.587 0.000) 3.658 1.927 ( -3.292 -3.292 0.000) 4.656 1.954 ( -4.122 -4.122 0.000) 5.829 2.232 ( 0.792 0.792 0.000) 1.119 2.259 ( -1.672 -1.672 0.000) 2.364 2.374 ( 3.466 3.466 0.000) 4.902 2.452 ( -3.891 -3.891 0.000) 5.503 2.589 ( 0.755 0.755 0.000) 1.067 2.658 ( 27.271 27.271 0.000) 38.568 2.671 ( -6.941 -6.941 0.000) 9.816 2.915 ( 6.232 6.232 0.000) 8.813 3.139 ( 1.803 1.803 0.000) 2.550 3.289 ( -9.153 -9.153 0.000) 12.945 3.415 ( 2.905 2.905 0.000) 4.108 3.467 ( -4.216 -4.216 0.000) 5.962 3.592 ( -4.407 -4.407 0.000) 6.232 3.696 ( 7.248 7.248 0.000) 10.251 3.734 ( -13.185 -13.185 0.000) 18.647 3.788 ( -0.102 -0.102 0.000) 0.144 3.946 ( 1.116 1.116 0.000) 1.578 4.005 ( 1.622 1.622 0.000) 2.294 4.025 ( -5.009 -5.009 0.000) 7.084 4.058 ( -4.108 -4.108 0.000) 5.810 4.582 ( 5.228 5.228 0.000) 7.393 4.648 ( -0.286 -0.286 0.000) 0.405 4.934 ( 0.956 0.956 0.000) 1.352 5.011 ( -5.673 -5.673 0.000) 8.022 5.606 ( 3.873 3.873 0.000) 5.477 5.643 ( 0.321 0.321 0.000) 0.453 5.887 ( 0.153 0.153 0.000) 0.216 5.904 ( -1.325 -1.325 0.000) 1.874 7.433 ( 0.491 0.491 0.000) 0.694 7.467 ( -2.728 -2.728 0.000) 3.858 7.771 ( 1.167 1.167 0.000) 1.651 7.795 ( -1.305 -1.305 0.000) 1.846 7.879 ( 0.460 0.460 0.000) 0.650 7.888 ( 0.006 0.006 0.000) 0.008 7.889 ( 0.007 0.007 0.000) 0.010 7.898 ( -0.464 -0.464 0.000) 0.656 8.563 ( -0.113 -0.113 0.000) 0.160 8.597 ( -3.416 -3.416 0.000) 4.831 8.897 ( 0.206 0.206 0.000) 0.291 8.899 ( 0.102 0.102 0.000) 0.145 9.785 ( 6.014 6.014 0.000) 8.506 9.854 ( -0.584 -0.584 0.000) 0.825 10.162 ( 4.914 4.914 0.000) 6.950 10.208 ( 0.624 0.624 0.000) 0.882 11.352 ( 3.624 3.624 0.000) 5.125 11.431 ( -4.126 -4.126 0.000) 5.836 11.911 ( 0.500 0.500 0.000) 0.707 11.923 ( -0.685 -0.685 0.000) 0.969 12.186 ( 1.449 1.449 0.000) 2.049 12.223 ( -2.155 -2.155 0.000) 3.047 12.638 ( -0.009 -0.009 0.000) 0.012 12.648 ( -0.988 -0.988 0.000) 1.398 12.732 ( 0.920 0.920 0.000) 1.301 12.741 ( -0.012 -0.012 0.000) 0.017 13.407 ( 4.547 4.547 0.000) 6.430 13.415 ( 0.438 0.438 0.000) 0.619 13.419 ( 4.271 4.271 0.000) 6.040 13.423 ( -0.273 -0.273 0.000) 0.387 13.788 ( 2.071 2.071 0.000) 2.929 13.899 ( -7.694 -7.694 0.000) 10.881 15.078 ( 2.442 2.442 0.000) 3.454 15.163 ( -4.873 -4.873 0.000) 6.892 15.246 ( -3.742 -3.742 0.000) 5.291 15.286 ( -6.842 -6.842 0.000) 9.676 17.085 ( 0.013 0.013 0.000) 0.018 17.085 ( -0.005 -0.005 0.000) 0.007 17.087 ( 0.009 0.009 0.000) 0.013 17.087 ( -0.002 -0.002 0.000) 0.002 17.162 ( 6.469 6.469 0.000) 9.148 17.218 ( 6.957 6.957 0.000) 9.838 17.240 ( 3.211 3.211 0.000) 4.542 17.410 ( -5.600 -5.600 0.000) 7.919 17.453 ( 1.854 1.854 0.000) 2.622 17.589 ( -7.699 -7.699 0.000) 10.888 18.004 ( 2.343 2.343 0.000) 3.313 18.036 ( -0.705 -0.705 0.000) 0.996 ======================= Grid point 25 (7/48) ======================= q-point: ( 0.00 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 0.000 -0.000 27.124) 27.124 0.531 ( -0.000 0.000 27.124) 27.124 1.066 ( 0.000 0.000 52.666) 52.666 1.605 ( 0.000 0.000 14.098) 14.098 1.605 ( 0.000 0.000 14.098) 14.098 1.840 ( 0.000 0.000 5.238) 5.238 1.942 ( 0.000 0.000 11.850) 11.850 2.097 ( 0.000 0.000 7.663) 7.663 2.378 ( 0.000 0.000 -0.054) 0.054 2.378 ( 0.000 0.000 -0.054) 0.054 2.540 ( 0.000 0.000 9.115) 9.115 2.658 ( -0.000 0.000 -8.818) 8.818 2.685 ( 0.000 0.000 16.214) 16.214 2.685 ( -0.000 0.000 16.214) 16.214 2.823 ( -0.000 -0.000 1.916) 1.916 2.823 ( 0.000 0.000 1.916) 1.916 2.886 ( -0.000 0.000 3.388) 3.388 3.248 ( 0.000 0.000 4.847) 4.847 3.271 ( 0.000 0.000 8.096) 8.096 3.686 ( 0.000 0.000 1.551) 1.551 3.765 ( 0.000 0.000 6.123) 6.123 3.867 ( 0.000 0.000 6.590) 6.590 3.867 ( 0.000 0.000 6.590) 6.590 4.003 ( -0.000 -0.000 3.444) 3.444 4.003 ( 0.000 0.000 3.444) 3.444 4.029 ( -0.000 -0.000 1.329) 1.329 4.205 ( 0.000 0.000 -1.265) 1.265 4.237 ( -0.000 0.000 -1.180) 1.180 4.433 ( -0.000 0.000 8.528) 8.528 4.818 ( 0.000 0.000 3.756) 3.756 4.963 ( -0.000 0.000 9.524) 9.524 5.301 ( 0.000 0.000 1.099) 1.099 5.301 ( 0.000 -0.000 1.099) 1.099 5.561 ( -0.000 -0.000 -3.203) 3.203 5.561 ( 0.000 0.000 -3.203) 3.203 5.978 ( -0.000 -0.000 -2.808) 2.808 7.413 ( 0.000 0.000 0.526) 0.526 7.413 ( 0.000 0.000 0.526) 0.526 7.605 ( 0.000 0.000 -1.079) 1.079 7.934 ( 0.000 0.000 4.675) 4.675 8.042 ( 0.000 0.000 14.646) 14.646 8.042 ( -0.000 -0.000 14.646) 14.646 8.194 ( 0.000 0.000 12.054) 12.054 8.578 ( 0.000 0.000 15.602) 15.602 8.620 ( 0.000 0.000 -1.293) 1.293 8.620 ( -0.000 0.000 -1.293) 1.293 8.753 ( 0.000 0.000 -4.651) 4.651 9.064 ( 0.000 0.000 -0.273) 0.273 9.064 ( -0.000 -0.000 -0.273) 0.273 9.191 ( 0.000 0.000 -3.125) 3.125 9.653 ( 0.000 0.000 -2.657) 2.657 10.084 ( -0.000 0.000 -2.518) 2.518 10.952 ( 0.000 0.000 0.422) 0.422 11.566 ( 0.000 0.000 -16.390) 16.390 11.639 ( -0.000 -0.000 -7.030) 7.030 11.639 ( 0.000 0.000 -7.030) 7.030 12.491 ( -0.000 0.000 25.038) 25.038 12.776 ( -0.000 0.000 10.356) 10.356 12.776 ( 0.000 0.000 10.356) 10.356 12.812 ( 0.000 0.000 7.709) 7.709 12.812 ( 0.000 0.000 7.709) 7.709 13.206 ( 0.000 0.000 -7.799) 7.799 13.233 ( 0.000 0.000 3.938) 3.938 13.233 ( 0.000 0.000 3.938) 3.938 13.453 ( -0.000 -0.000 8.267) 8.267 13.488 ( 0.000 0.000 3.372) 3.372 14.263 ( 0.000 -0.000 -4.947) 4.947 14.772 ( 0.000 0.000 3.312) 3.312 14.972 ( 0.000 0.000 -0.894) 0.894 15.530 ( 0.000 0.000 -2.762) 2.762 15.530 ( 0.000 0.000 -2.762) 2.762 15.680 ( 0.000 0.000 -0.471) 0.471 15.791 ( 0.000 -0.000 1.018) 1.018 16.783 ( -0.000 -0.000 -4.874) 4.874 16.783 ( -0.000 0.000 -4.874) 4.874 16.846 ( 0.000 0.000 -1.750) 1.750 16.940 ( 0.000 0.000 -12.695) 12.695 17.064 ( 0.000 0.000 -2.369) 2.369 17.064 ( -0.000 0.000 -2.369) 2.369 17.733 ( -0.000 0.000 5.632) 5.632 17.733 ( 0.000 0.000 5.632) 5.632 17.855 ( 0.000 0.000 8.150) 8.150 17.905 ( 0.000 0.000 -2.871) 2.871 18.575 ( -0.000 0.000 -1.660) 1.660 ======================= Grid point 26 (8/48) ======================= q-point: ( 0.20 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( 18.598 0.000 19.103) 26.661 0.830 ( 20.491 0.000 19.849) 28.528 1.359 ( 26.089 0.000 34.023) 42.874 1.574 ( -3.343 0.000 14.416) 14.798 1.636 ( 4.054 0.000 14.798) 15.343 1.907 ( 5.204 0.000 6.442) 8.281 1.912 ( -3.307 0.000 12.118) 12.561 2.011 ( -8.336 0.000 5.345) 9.902 2.266 ( -4.112 0.000 2.092) 4.613 2.298 ( -7.695 0.000 -0.874) 7.744 2.446 ( -2.551 0.000 13.423) 13.663 2.500 ( -7.099 0.000 3.479) 7.905 2.678 ( -8.977 0.000 6.645) 11.168 2.729 ( 4.711 0.000 14.503) 15.249 2.856 ( 3.730 0.000 2.199) 4.330 2.927 ( 7.374 0.000 3.926) 8.354 3.055 ( 13.318 0.000 1.081) 13.362 3.209 ( -6.224 0.000 10.756) 12.427 3.333 ( 7.503 0.000 3.836) 8.427 3.624 ( -7.722 0.000 1.453) 7.857 3.746 ( -4.939 0.000 1.857) 5.277 3.824 ( -4.487 0.000 5.832) 7.358 3.843 ( -7.429 0.000 4.266) 8.566 3.960 ( 6.952 0.000 7.982) 10.585 4.013 ( -0.748 0.000 0.351) 0.826 4.074 ( 2.837 0.000 0.337) 2.857 4.228 ( 0.525 0.000 -0.689) 0.866 4.238 ( -0.443 0.000 0.884) 0.989 4.429 ( 0.038 0.000 6.699) 6.699 4.749 ( -7.481 0.000 3.485) 8.253 4.980 ( 2.962 0.000 8.062) 8.588 5.285 ( -3.100 0.000 1.191) 3.321 5.363 ( 5.884 0.000 0.776) 5.935 5.627 ( 5.936 0.000 -2.755) 6.544 5.669 ( 3.522 0.000 -9.641) 10.264 5.953 ( -2.610 0.000 -2.827) 3.848 7.429 ( 1.643 0.000 0.306) 1.671 7.515 ( 6.085 0.000 -4.409) 7.515 7.592 ( -0.975 0.000 -1.006) 1.401 7.886 ( -5.018 0.000 1.140) 5.145 8.042 ( 0.042 0.000 14.837) 14.837 8.046 ( 0.313 0.000 14.889) 14.892 8.139 ( -3.263 0.000 15.392) 15.734 8.276 ( -10.404 0.000 22.109) 24.435 8.687 ( 5.064 0.000 -1.542) 5.293 8.690 ( 0.455 0.000 -1.285) 1.363 8.779 ( 1.652 0.000 -4.209) 4.522 8.940 ( -7.526 0.000 -1.100) 7.606 9.339 ( 9.504 0.000 -2.687) 9.876 9.483 ( 18.848 0.000 -21.635) 28.693 9.711 ( 6.020 0.000 -3.358) 6.893 10.071 ( -1.601 0.000 -2.894) 3.307 11.037 ( 8.565 0.000 -0.960) 8.619 11.549 ( -2.155 0.000 -14.586) 14.744 11.637 ( -0.083 0.000 -8.473) 8.473 11.648 ( 0.564 0.000 -10.447) 10.463 12.500 ( 1.001 0.000 24.180) 24.201 12.780 ( 0.304 0.000 9.340) 9.345 12.784 ( 0.620 0.000 12.190) 12.206 12.799 ( -1.841 0.000 8.745) 8.936 12.807 ( -0.247 0.000 6.460) 6.465 12.966 ( -13.456 0.000 8.716) 16.032 13.236 ( 0.645 0.000 5.042) 5.083 13.402 ( 5.901 0.000 0.872) 5.965 13.472 ( 1.772 0.000 9.391) 9.557 13.486 ( -0.234 0.000 3.644) 3.652 13.935 ( -31.023 0.000 32.831) 45.170 14.195 ( -6.730 0.000 -4.503) 8.098 14.987 ( 1.830 0.000 -0.880) 2.030 15.495 ( -13.246 0.000 -5.257) 14.251 15.550 ( 1.941 0.000 -3.052) 3.617 15.652 ( -0.771 0.000 -3.634) 3.715 16.364 ( 26.725 0.000 -18.049) 32.249 16.774 ( -0.929 0.000 -5.300) 5.381 16.875 ( 2.844 0.000 -4.429) 5.263 16.893 ( 7.450 0.000 -8.129) 11.027 16.939 ( -0.094 0.000 -12.503) 12.504 17.061 ( -0.351 0.000 -2.609) 2.632 17.110 ( 5.626 0.000 0.417) 5.641 17.666 ( -5.352 0.000 6.446) 8.379 17.727 ( -0.437 0.000 5.707) 5.723 17.857 ( -3.725 0.000 -0.369) 3.743 17.921 ( 4.175 0.000 5.514) 6.916 18.334 ( -14.527 0.000 12.044) 18.871 ======================= Grid point 27 (9/48) ======================= q-point: ( 0.40 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 22.152 0.000 11.543) 24.979 1.195 ( 16.612 0.000 17.952) 24.459 1.459 ( -9.112 0.000 15.931) 18.352 1.550 ( -12.479 0.000 8.532) 15.117 1.730 ( -1.772 0.000 13.677) 13.791 1.812 ( -6.341 0.000 12.400) 13.927 1.939 ( 14.173 0.000 8.530) 16.542 2.134 ( -8.387 0.000 0.201) 8.390 2.208 ( 19.719 0.000 3.433) 20.015 2.300 ( 6.167 0.000 3.910) 7.302 2.393 ( -4.778 0.000 6.229) 7.850 2.472 ( 7.929 0.000 15.819) 17.695 2.475 ( -10.460 0.000 3.969) 11.187 2.793 ( -13.209 0.000 8.415) 15.662 2.865 ( 9.001 0.000 14.335) 16.927 3.055 ( -9.378 0.000 13.820) 16.701 3.096 ( 9.397 0.000 2.730) 9.785 3.312 ( 12.527 0.000 0.347) 12.532 3.327 ( -16.724 0.000 2.650) 16.933 3.484 ( 2.048 0.000 0.545) 2.119 3.576 ( -2.935 0.000 4.203) 5.126 3.700 ( -7.897 0.000 4.530) 9.104 3.894 ( 5.345 0.000 0.327) 5.355 3.979 ( -3.046 0.000 -0.053) 3.047 4.092 ( 6.227 0.000 7.235) 9.546 4.129 ( 3.370 0.000 1.345) 3.629 4.198 ( -3.661 0.000 5.594) 6.685 4.205 ( -2.823 0.000 0.822) 2.941 4.458 ( 3.416 0.000 3.080) 4.600 4.576 ( -8.604 0.000 2.914) 9.084 5.073 ( 6.002 0.000 5.567) 8.186 5.193 ( -5.922 0.000 3.296) 6.777 5.503 ( 7.854 0.000 -0.954) 7.911 5.639 ( -5.345 0.000 -4.772) 7.165 5.758 ( 6.890 0.000 -2.570) 7.354 5.877 ( -5.147 0.000 -2.778) 5.849 7.474 ( 2.817 0.000 -0.213) 2.825 7.530 ( -2.680 0.000 -0.999) 2.860 7.645 ( 5.343 0.000 -3.041) 6.148 7.763 ( -6.744 0.000 -1.798) 6.979 8.044 ( 0.160 0.000 15.298) 15.299 8.048 ( -0.161 0.000 15.411) 15.412 8.116 ( 0.675 0.000 17.853) 17.866 8.155 ( -3.482 0.000 19.447) 19.756 8.719 ( 2.793 0.000 -0.729) 2.887 8.762 ( 1.687 0.000 -1.669) 2.373 8.798 ( 0.177 0.000 -3.661) 3.665 8.815 ( -4.623 0.000 -1.758) 4.946 9.507 ( 7.693 0.000 -5.303) 9.343 9.616 ( -2.040 0.000 -12.868) 13.028 9.865 ( 8.749 0.000 -4.321) 9.757 10.008 ( -5.305 0.000 -4.256) 6.802 11.251 ( 12.135 0.000 -4.745) 13.029 11.455 ( -7.953 0.000 -9.508) 12.396 11.641 ( 0.530 0.000 -11.934) 11.946 11.651 ( -0.269 0.000 -13.007) 13.010 12.543 ( 3.984 0.000 21.899) 22.259 12.672 ( -9.197 0.000 17.463) 19.737 12.784 ( 0.091 0.000 8.491) 8.492 12.786 ( -0.220 0.000 10.100) 10.102 12.814 ( 0.705 0.000 9.591) 9.617 12.830 ( -1.413 0.000 12.284) 12.365 13.275 ( 3.721 0.000 9.057) 9.791 13.386 ( -7.338 0.000 16.678) 18.221 13.463 ( 0.848 0.000 5.036) 5.107 13.478 ( -0.608 0.000 4.264) 4.307 13.814 ( 8.794 0.000 0.491) 8.808 14.020 ( -10.682 0.000 -3.331) 11.189 15.059 ( 6.031 0.000 -1.017) 6.116 15.233 ( -11.950 0.000 -1.930) 12.105 15.594 ( 2.253 0.000 -3.629) 4.271 15.631 ( -1.514 0.000 -4.064) 4.336 16.657 ( 7.300 0.000 -10.821) 13.053 16.742 ( -2.541 0.000 -6.751) 7.214 16.921 ( 1.457 0.000 -10.366) 10.468 16.936 ( -0.349 0.000 -11.952) 11.957 17.002 ( 3.670 0.000 -6.000) 7.034 17.047 ( -1.289 0.000 -3.623) 3.846 17.303 ( 12.826 0.000 3.193) 13.217 17.530 ( -9.393 0.000 4.985) 10.634 17.727 ( 0.778 0.000 4.818) 4.880 17.771 ( -3.914 0.000 1.631) 4.240 18.013 ( 5.132 0.000 7.194) 8.837 18.129 ( -7.424 0.000 10.104) 12.538 ======================= Grid point 31 (10/48) ======================= q-point: ( 0.20 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 14.174 14.174 15.164) 25.135 1.006 ( 14.243 14.243 20.603) 28.813 1.562 ( 11.144 11.144 15.795) 22.313 1.564 ( -1.752 -1.752 13.668) 13.890 1.714 ( 14.576 14.576 21.513) 29.795 1.897 ( -1.497 -1.497 12.811) 12.984 1.907 ( -4.658 -4.658 10.029) 11.999 1.972 ( 0.775 0.775 1.213) 1.635 2.150 ( -6.950 -6.950 0.515) 9.843 2.274 ( -3.479 -3.479 -0.751) 4.977 2.394 ( -1.515 -1.515 14.281) 14.441 2.482 ( -2.413 -2.413 4.290) 5.482 2.679 ( -2.592 -2.592 6.867) 7.784 2.749 ( -1.903 -1.903 12.746) 13.027 2.809 ( 3.114 3.114 8.223) 9.327 3.010 ( 5.523 5.523 0.623) 7.836 3.129 ( -1.398 -1.398 8.369) 8.600 3.160 ( 3.707 3.707 5.129) 7.334 3.415 ( 7.262 7.262 3.314) 10.791 3.587 ( -5.032 -5.032 1.026) 7.190 3.752 ( -4.932 -4.932 -0.206) 6.978 3.832 ( -1.209 -1.209 2.170) 2.763 3.853 ( -0.736 -0.736 5.626) 5.722 3.892 ( -5.130 -5.130 5.582) 9.154 3.966 ( 1.985 1.985 7.842) 8.329 4.018 ( -0.209 -0.209 2.095) 2.116 4.229 ( -1.350 -1.350 2.910) 3.480 4.274 ( -1.166 -1.166 -3.013) 3.435 4.439 ( 1.393 1.393 4.695) 5.092 4.720 ( -4.036 -4.036 2.128) 6.092 4.960 ( 0.182 0.182 7.498) 7.502 5.228 ( -3.825 -3.825 1.139) 5.527 5.428 ( 4.839 4.839 1.601) 7.028 5.598 ( 1.518 1.518 -1.758) 2.774 5.775 ( 3.890 3.890 -8.182) 9.859 5.936 ( -1.785 -1.785 -2.913) 3.855 7.417 ( 0.328 0.328 0.655) 0.803 7.556 ( 0.078 0.078 -2.703) 2.705 7.597 ( 2.342 2.342 -2.769) 4.317 7.843 ( -4.229 -4.229 -0.505) 6.002 8.044 ( 0.112 0.112 14.922) 14.923 8.048 ( 0.111 0.111 15.201) 15.202 8.120 ( -1.173 -1.173 16.900) 16.981 8.219 ( -4.519 -4.519 21.959) 22.870 8.572 ( -1.327 -1.327 -1.357) 2.315 8.760 ( -2.942 -2.942 -3.537) 5.461 8.823 ( 3.413 3.413 -2.000) 5.225 8.877 ( -2.550 -2.550 -1.363) 3.855 9.432 ( 7.995 7.995 -3.191) 11.749 9.639 ( 8.017 8.017 -17.831) 21.130 9.798 ( 8.145 8.145 -7.918) 13.978 10.077 ( 0.214 0.214 -3.852) 3.864 11.097 ( 6.192 6.192 -1.556) 8.894 11.519 ( -3.109 -3.109 -11.361) 12.182 11.623 ( 0.096 0.096 -10.901) 10.902 11.667 ( 0.414 0.414 -11.974) 11.988 12.503 ( 0.428 0.428 23.063) 23.071 12.760 ( -5.341 -5.341 10.122) 12.630 12.775 ( -0.149 -0.149 12.115) 12.117 12.794 ( -0.717 -0.717 8.599) 8.658 12.803 ( 1.249 1.249 8.603) 8.782 12.893 ( -4.071 -4.071 13.617) 14.784 13.271 ( 2.419 2.419 3.146) 4.648 13.445 ( 2.249 2.249 6.354) 7.105 13.484 ( 0.015 0.015 3.797) 3.797 13.485 ( 1.531 1.531 9.202) 9.454 13.765 ( -9.157 -9.157 19.878) 23.725 14.153 ( -5.770 -5.770 -3.178) 8.757 14.997 ( 1.273 1.273 -0.843) 1.988 15.419 ( -4.714 -4.714 -1.601) 6.856 15.428 ( -8.639 -8.639 -5.294) 13.315 15.561 ( -6.109 -6.109 -1.284) 8.734 16.625 ( 15.989 15.989 -18.586) 29.270 16.883 ( 2.609 2.609 -10.769) 11.383 16.888 ( 2.493 2.493 -6.794) 7.655 16.895 ( 4.438 4.438 -3.024) 6.966 16.939 ( -0.058 -0.058 -12.335) 12.335 17.101 ( 2.534 2.534 -0.330) 3.598 17.111 ( 2.617 2.617 0.390) 3.721 17.653 ( -3.840 -3.840 4.679) 7.168 17.656 ( -2.941 -2.941 9.068) 9.977 17.830 ( -3.990 -3.990 -1.071) 5.744 17.953 ( 3.561 3.561 6.593) 8.297 18.248 ( -6.472 -6.472 11.289) 14.533 ======================= Grid point 32 (11/48) ======================= q-point: ( 0.40 0.20 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 188 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( 18.673 7.660 10.290) 22.655 1.293 ( 14.366 8.139 18.787) 25.011 1.483 ( -7.216 2.060 14.661) 16.470 1.600 ( -12.366 4.244 8.563) 15.628 1.717 ( -0.612 -1.132 12.756) 12.821 1.807 ( -5.619 -0.063 12.260) 13.487 2.005 ( 4.066 2.552 3.138) 5.735 2.065 ( -2.861 -7.019 0.509) 7.597 2.206 ( 13.407 1.220 4.311) 14.136 2.248 ( 1.825 -3.540 1.048) 4.118 2.423 ( 2.011 3.911 9.317) 10.303 2.455 ( 3.488 2.204 4.216) 5.899 2.571 ( 0.838 5.474 14.900) 15.896 2.791 ( 2.807 -1.011 12.981) 13.319 2.858 ( -2.633 2.204 12.137) 12.613 2.987 ( -8.388 -6.161 14.186) 17.594 3.107 ( 6.125 1.651 1.318) 6.479 3.303 ( -8.162 1.233 1.963) 8.484 3.376 ( 0.740 2.708 1.338) 3.110 3.523 ( -4.676 1.700 0.184) 4.979 3.611 ( 4.977 3.888 4.268) 7.622 3.761 ( -7.170 5.267 4.488) 9.964 3.884 ( 2.869 -4.443 1.837) 5.599 3.913 ( 1.487 -7.684 2.411) 8.189 4.008 ( 4.035 -4.762 2.270) 6.642 4.077 ( 5.408 -2.931 7.084) 9.382 4.154 ( -7.378 -3.703 2.194) 8.542 4.187 ( -5.299 -4.014 3.784) 7.649 4.494 ( 4.216 3.461 1.717) 5.718 4.601 ( -6.693 2.376 1.198) 7.202 5.024 ( 5.436 -4.021 4.840) 8.316 5.137 ( -5.621 -4.921 2.375) 7.839 5.540 ( 6.097 3.480 0.705) 7.055 5.622 ( -1.194 0.411 -1.169) 1.721 5.818 ( 2.333 3.299 -4.169) 5.805 5.883 ( -3.535 0.171 -3.005) 4.643 7.450 ( 2.800 -1.547 0.346) 3.218 7.513 ( -3.294 -1.849 -0.478) 3.807 7.664 ( 3.805 1.542 -3.218) 5.216 7.748 ( -4.867 -1.323 -2.156) 5.485 8.046 ( 0.148 0.199 15.426) 15.428 8.048 ( -0.050 0.081 15.606) 15.606 8.115 ( 0.707 -0.089 17.951) 17.965 8.147 ( -2.643 -0.862 19.330) 19.529 8.597 ( 3.052 -5.432 -1.349) 6.375 8.675 ( -4.681 -6.436 -1.886) 8.179 8.855 ( 0.826 2.743 -2.064) 3.531 8.865 ( -0.139 1.420 -2.100) 2.539 9.591 ( 7.617 6.997 -5.531) 11.729 9.697 ( -2.135 5.691 -11.004) 12.571 9.948 ( 6.997 7.249 -6.655) 12.075 10.054 ( -3.306 4.012 -5.782) 7.776 11.260 ( 9.631 1.209 -4.218) 10.584 11.426 ( -6.738 -2.566 -7.733) 10.573 11.637 ( 1.092 0.006 -13.055) 13.100 11.659 ( -1.019 0.225 -13.380) 13.420 12.529 ( 2.755 -1.131 20.525) 20.740 12.622 ( -6.818 -4.071 16.968) 18.735 12.774 ( 0.114 -0.610 11.786) 11.802 12.781 ( -0.550 -0.637 10.086) 10.121 12.830 ( 1.284 1.480 9.781) 9.976 12.852 ( -1.138 1.340 11.408) 11.543 13.327 ( 3.587 4.301 5.886) 8.125 13.411 ( -4.578 1.619 11.700) 12.668 13.488 ( 0.452 2.641 6.266) 6.815 13.497 ( -0.468 2.665 7.927) 8.376 13.781 ( 8.818 -2.945 -0.421) 9.306 13.985 ( -10.678 -3.915 -2.679) 11.684 15.054 ( 5.114 -0.225 -0.924) 5.202 15.208 ( -10.753 -2.401 -1.850) 11.172 15.414 ( 2.469 -12.709 -2.140) 13.123 15.477 ( -3.601 -12.570 -2.277) 13.272 16.811 ( 4.485 10.304 -13.286) 17.401 16.864 ( -1.652 7.957 -9.893) 12.803 16.924 ( 1.212 0.310 -10.218) 10.294 16.936 ( -0.273 0.055 -11.809) 11.813 17.026 ( 4.955 3.621 -3.914) 7.279 17.087 ( -1.736 5.312 -1.342) 5.748 17.299 ( 12.616 -0.462 2.448) 12.860 17.515 ( -8.831 -1.438 4.884) 10.194 17.656 ( 1.508 -5.926 6.824) 9.163 17.726 ( -5.488 -4.404 2.452) 7.452 18.036 ( 4.646 2.006 6.584) 8.304 18.132 ( -5.384 -0.094 8.230) 9.835 ======================= Grid point 37 (12/48) ======================= q-point: ( 0.40 0.40 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( 11.261 11.261 7.860) 17.760 1.447 ( 6.695 6.695 18.484) 20.768 1.508 ( -0.428 -0.428 14.442) 14.455 1.620 ( -5.808 -5.808 9.242) 12.364 1.728 ( 3.858 3.858 12.559) 13.693 1.796 ( -1.882 -1.882 13.599) 13.857 1.938 ( -3.137 -3.137 1.366) 4.642 1.965 ( -4.054 -4.054 1.203) 5.858 2.203 ( -0.558 -0.558 -1.204) 1.440 2.219 ( -1.060 -1.060 1.285) 1.974 2.482 ( 1.598 1.598 5.142) 5.616 2.499 ( 0.045 0.045 2.337) 2.338 2.763 ( 0.651 0.651 16.105) 16.132 2.805 ( 8.586 8.586 16.515) 20.498 2.875 ( 6.289 6.289 16.358) 18.620 3.000 ( 6.905 6.905 7.862) 12.537 3.142 ( 1.558 1.558 0.411) 2.241 3.317 ( -8.395 -8.395 3.639) 12.417 3.415 ( 3.201 3.201 0.526) 4.557 3.485 ( -4.274 -4.274 2.187) 6.428 3.620 ( -2.013 -2.013 4.456) 5.288 3.764 ( 4.682 4.682 5.785) 8.792 3.771 ( -12.070 -12.070 4.584) 17.674 3.838 ( -0.240 -0.240 4.468) 4.481 3.980 ( 2.901 2.901 1.942) 4.539 4.041 ( -0.440 -0.440 3.794) 3.845 4.070 ( -3.471 -3.471 2.578) 5.544 4.095 ( -4.749 -4.749 6.451) 9.312 4.574 ( 4.181 4.181 -0.517) 5.935 4.628 ( -0.691 -0.691 -1.380) 1.690 4.977 ( 0.408 0.408 4.440) 4.477 5.036 ( -4.815 -4.815 2.848) 7.381 5.616 ( 3.582 3.582 1.181) 5.201 5.646 ( 0.721 0.721 0.431) 1.107 5.853 ( 0.786 0.786 -3.246) 3.431 5.872 ( -1.154 -1.154 -2.874) 3.305 7.438 ( 0.506 0.506 0.707) 1.006 7.468 ( -2.356 -2.356 0.360) 3.351 7.693 ( 1.387 1.387 -3.117) 3.683 7.720 ( -1.420 -1.420 -2.759) 3.412 8.050 ( 0.168 0.168 15.816) 15.818 8.051 ( 0.110 0.110 15.944) 15.944 8.115 ( 0.210 0.210 17.993) 17.996 8.127 ( -0.997 -0.997 18.528) 18.581 8.546 ( -0.171 -0.171 -1.621) 1.639 8.578 ( -3.360 -3.360 -1.766) 5.070 8.877 ( 0.364 0.364 -1.855) 1.925 8.880 ( 0.179 0.179 -1.737) 1.755 9.718 ( 5.152 5.152 -6.400) 9.698 9.766 ( 0.628 0.628 -8.339) 8.386 10.076 ( 4.788 4.788 -7.772) 10.308 10.114 ( 0.992 0.992 -7.648) 7.776 11.305 ( 3.254 3.254 -4.100) 6.164 11.370 ( -3.143 -3.143 -5.414) 7.005 11.643 ( 0.497 0.497 -14.122) 14.139 11.654 ( -0.606 -0.606 -14.204) 14.230 12.516 ( 0.216 0.216 18.519) 18.521 12.548 ( -3.049 -3.049 17.304) 17.833 12.765 ( -0.187 -0.187 12.026) 12.029 12.769 ( -0.478 -0.478 11.473) 11.493 12.857 ( 1.097 1.097 10.478) 10.593 12.867 ( 0.144 0.144 11.335) 11.336 13.395 ( 2.298 2.298 2.897) 4.354 13.421 ( -0.520 -0.520 4.952) 5.007 13.555 ( 3.611 3.611 9.632) 10.902 13.579 ( 3.093 3.093 11.928) 12.705 13.744 ( 1.572 1.572 -3.356) 4.025 13.865 ( -7.920 -7.920 -1.943) 11.368 15.069 ( 2.347 2.347 -0.872) 3.431 15.146 ( -4.367 -4.367 -1.599) 6.379 15.239 ( -3.676 -3.676 -0.677) 5.243 15.274 ( -6.591 -6.591 -1.114) 9.388 16.921 ( 1.707 1.707 -13.169) 13.388 16.927 ( 0.404 0.404 -10.069) 10.085 16.934 ( 0.447 0.447 -11.038) 11.056 16.940 ( 0.209 0.209 -12.737) 12.741 17.162 ( 7.836 7.836 -2.306) 11.320 17.254 ( 3.888 3.888 0.465) 5.518 17.286 ( 4.347 4.347 -0.344) 6.157 17.453 ( -6.428 -6.428 1.591) 9.229 17.567 ( -0.910 -0.910 10.245) 10.326 17.623 ( -5.347 -5.347 5.409) 9.298 18.078 ( 2.226 2.226 6.000) 6.776 18.116 ( -1.518 -1.518 6.345) 6.699 ======================= Grid point 50 (13/48) ======================= q-point: ( 0.00 0.00 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 0.000 0.000 25.791) 25.791 1.049 ( 0.000 0.000 25.791) 25.791 1.936 ( 0.000 0.000 4.421) 4.421 1.941 ( 0.000 0.000 18.989) 18.989 1.941 ( -0.000 0.000 18.989) 18.989 2.006 ( 0.000 0.000 42.450) 42.450 2.240 ( 0.000 0.000 17.579) 17.579 2.342 ( -0.000 -0.000 16.683) 16.683 2.377 ( 0.000 0.000 -0.073) 0.073 2.377 ( 0.000 0.000 -0.073) 0.073 2.468 ( 0.000 0.000 -9.898) 9.898 2.789 ( 0.000 0.000 15.975) 15.975 2.874 ( 0.000 0.000 4.533) 4.533 2.874 ( -0.000 0.000 4.533) 4.533 2.981 ( 0.000 0.000 6.335) 6.335 3.051 ( 0.000 0.000 17.768) 17.768 3.051 ( 0.000 0.000 17.768) 17.768 3.321 ( -0.000 -0.000 2.118) 2.118 3.427 ( 0.000 0.000 6.907) 6.907 3.744 ( 0.000 0.000 4.718) 4.718 3.926 ( 0.000 0.000 8.069) 8.069 3.992 ( -0.000 -0.000 3.768) 3.768 3.992 ( 0.000 0.000 3.768) 3.768 4.077 ( 0.000 0.000 3.966) 3.966 4.145 ( 0.000 0.000 12.913) 12.913 4.145 ( -0.000 -0.000 12.913) 12.913 4.195 ( 0.000 0.000 1.707) 1.707 4.206 ( -0.000 0.000 -1.733) 1.733 4.645 ( 0.000 0.000 12.134) 12.134 4.948 ( 0.000 0.000 10.123) 10.123 5.215 ( -0.000 0.000 15.498) 15.498 5.357 ( 0.000 0.000 4.940) 4.940 5.357 ( -0.000 0.000 4.940) 4.940 5.475 ( 0.000 0.000 -5.392) 5.392 5.475 ( 0.000 -0.000 -5.392) 5.392 5.912 ( 0.000 0.000 -3.522) 3.522 7.447 ( 0.000 0.000 3.101) 3.101 7.447 ( -0.000 0.000 3.101) 3.101 7.611 ( 0.000 0.000 2.020) 2.020 7.984 ( 0.000 0.000 1.320) 1.320 8.375 ( 0.000 0.000 15.036) 15.036 8.375 ( -0.000 -0.000 15.036) 15.036 8.591 ( -0.000 0.000 26.553) 26.553 8.637 ( 0.000 0.000 -6.683) 6.683 8.638 ( 0.000 0.000 6.867) 6.867 8.638 ( 0.000 0.000 6.867) 6.867 8.954 ( 0.000 0.000 21.166) 21.166 9.068 ( -0.000 -0.000 1.068) 1.068 9.068 ( 0.000 0.000 1.068) 1.068 9.101 ( 0.000 0.000 -5.997) 5.997 9.591 ( 0.000 0.000 -3.187) 3.187 10.025 ( -0.000 0.000 -2.921) 2.921 10.971 ( -0.000 -0.000 1.673) 1.673 11.326 ( 0.000 0.000 -7.973) 7.973 11.494 ( 0.000 0.000 -7.074) 7.074 11.494 ( 0.000 0.000 -7.074) 7.074 12.839 ( 0.000 0.000 -0.821) 0.821 12.839 ( 0.000 0.000 -0.821) 0.821 12.965 ( 0.000 -0.000 22.748) 22.748 13.012 ( 0.000 0.000 -11.158) 11.158 13.103 ( 0.000 0.000 17.119) 17.119 13.103 ( 0.000 0.000 17.119) 17.119 13.405 ( -0.000 -0.000 13.596) 13.596 13.405 ( 0.000 0.000 13.596) 13.596 13.505 ( 0.000 -0.000 -3.939) 3.939 13.670 ( 0.000 0.000 13.334) 13.334 14.198 ( 0.000 0.000 0.636) 0.636 14.849 ( -0.000 0.000 4.136) 4.136 14.951 ( 0.000 0.000 -1.038) 1.038 15.457 ( -0.000 0.000 -4.515) 4.515 15.457 ( 0.000 0.000 -4.515) 4.515 15.663 ( 0.000 0.000 -1.420) 1.420 15.817 ( -0.000 0.000 1.429) 1.429 16.666 ( 0.000 0.000 -14.425) 14.425 16.673 ( 0.000 0.000 -5.883) 5.883 16.673 ( -0.000 -0.000 -5.883) 5.883 16.799 ( 0.000 0.000 -2.915) 2.915 16.994 ( 0.000 0.000 -4.619) 4.619 16.994 ( 0.000 0.000 -4.619) 4.619 17.826 ( 0.000 0.000 -5.145) 5.145 17.858 ( 0.000 0.000 6.416) 6.416 17.858 ( -0.000 0.000 6.416) 6.416 18.005 ( -0.000 0.000 6.457) 6.457 18.522 ( 0.000 0.000 -3.883) 3.883 ======================= Grid point 51 (14/48) ======================= q-point: ( 0.20 0.00 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 11.176 0.000 22.706) 25.308 1.218 ( 14.757 0.000 20.354) 25.141 1.907 ( -3.711 0.000 17.868) 18.250 1.912 ( -0.962 0.000 18.338) 18.364 1.987 ( 3.714 0.000 6.634) 7.603 2.145 ( 10.391 0.000 29.878) 31.634 2.201 ( -10.756 0.000 10.745) 15.203 2.209 ( -3.645 0.000 16.807) 17.198 2.278 ( -7.069 0.000 -1.093) 7.153 2.361 ( 0.400 0.000 11.201) 11.208 2.484 ( 0.263 0.000 -2.159) 2.175 2.759 ( 0.739 0.000 17.536) 17.551 2.800 ( -8.196 0.000 5.355) 9.791 2.940 ( 4.973 0.000 7.368) 8.889 3.046 ( 0.816 0.000 13.305) 13.330 3.077 ( 9.193 0.000 6.901) 11.495 3.164 ( 8.507 0.000 12.874) 15.431 3.389 ( 3.277 0.000 4.459) 5.534 3.436 ( 1.544 0.000 7.564) 7.720 3.685 ( -6.457 0.000 5.402) 8.418 3.821 ( -7.383 0.000 5.143) 8.997 3.930 ( -5.780 0.000 3.580) 6.799 3.951 ( -6.977 0.000 5.452) 8.855 4.054 ( -2.009 0.000 3.994) 4.471 4.157 ( 4.625 0.000 12.290) 13.132 4.163 ( 1.351 0.000 6.732) 6.866 4.237 ( 2.289 0.000 2.990) 3.766 4.255 ( 4.304 0.000 4.182) 6.001 4.617 ( -2.675 0.000 11.177) 11.493 4.866 ( -8.095 0.000 9.125) 12.198 5.196 ( -0.073 0.000 12.890) 12.890 5.346 ( -1.542 0.000 5.219) 5.442 5.407 ( 4.526 0.000 4.086) 6.098 5.521 ( 3.389 0.000 -6.146) 7.018 5.561 ( 6.966 0.000 -3.238) 7.682 5.887 ( -2.537 0.000 -3.424) 4.261 7.458 ( 1.121 0.000 2.804) 3.019 7.493 ( 3.732 0.000 1.412) 3.991 7.603 ( -0.469 0.000 2.407) 2.452 7.906 ( -6.847 0.000 1.327) 6.974 8.387 ( 1.257 0.000 16.048) 16.097 8.395 ( 1.707 0.000 16.843) 16.930 8.547 ( -2.547 0.000 23.938) 24.073 8.581 ( -3.561 0.000 7.189) 8.023 8.681 ( 2.351 0.000 -2.811) 3.664 8.692 ( 3.092 0.000 5.708) 6.492 8.820 ( -5.197 0.000 16.937) 17.716 8.923 ( -6.733 0.000 -0.038) 6.733 9.270 ( 8.473 0.000 -3.958) 9.352 9.274 ( 11.107 0.000 -2.795) 11.453 9.637 ( 5.019 0.000 -3.601) 6.177 10.007 ( -2.196 0.000 -3.199) 3.880 11.029 ( 5.677 0.000 0.332) 5.687 11.319 ( -0.847 0.000 -7.952) 7.997 11.485 ( -0.792 0.000 -6.815) 6.861 11.491 ( -0.389 0.000 -6.633) 6.645 12.801 ( -2.795 0.000 1.763) 3.305 12.815 ( -2.295 0.000 -2.482) 3.381 13.001 ( -0.662 0.000 -2.017) 2.123 13.010 ( 3.026 0.000 19.009) 19.248 13.083 ( -1.486 0.000 15.743) 15.813 13.109 ( 0.303 0.000 16.049) 16.052 13.439 ( 3.708 0.000 14.675) 15.136 13.441 ( 3.123 0.000 7.730) 8.337 13.514 ( 0.881 0.000 -2.111) 2.288 13.698 ( 2.875 0.000 13.693) 13.991 14.145 ( -5.141 0.000 1.773) 5.438 14.444 ( -28.799 0.000 18.547) 34.255 14.967 ( 1.807 0.000 -1.038) 2.084 15.369 ( -7.903 0.000 -6.392) 10.165 15.472 ( 1.451 0.000 -4.728) 4.946 15.601 ( -4.244 0.000 -2.126) 4.747 16.138 ( 20.475 0.000 -7.146) 21.687 16.633 ( -2.337 0.000 -10.721) 10.973 16.697 ( 1.246 0.000 -9.413) 9.495 16.748 ( 4.699 0.000 -6.603) 8.105 16.787 ( 0.496 0.000 -5.057) 5.081 16.987 ( -0.871 0.000 -4.856) 4.934 17.085 ( 8.884 0.000 -2.721) 9.292 17.739 ( -7.130 0.000 -1.804) 7.355 17.854 ( -0.395 0.000 6.517) 6.529 17.864 ( -0.563 0.000 4.169) 4.206 18.047 ( 3.806 0.000 5.676) 6.834 18.431 ( -7.975 0.000 0.067) 7.975 ======================= Grid point 52 (15/48) ======================= q-point: ( 0.40 0.00 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( 15.961 0.000 16.764) 23.147 1.515 ( 13.404 0.000 14.511) 19.755 1.788 ( -8.596 0.000 15.459) 17.689 1.799 ( -13.141 0.000 14.992) 19.937 2.013 ( 0.652 0.000 13.834) 13.850 2.091 ( -6.417 0.000 14.176) 15.561 2.092 ( 4.104 0.000 5.326) 6.724 2.177 ( -4.253 0.000 4.422) 6.135 2.381 ( 8.606 0.000 14.284) 16.676 2.432 ( 6.928 0.000 11.624) 13.533 2.470 ( -1.892 0.000 5.003) 5.348 2.606 ( -10.387 0.000 8.731) 13.569 2.866 ( 10.026 0.000 19.680) 22.087 3.029 ( -4.292 0.000 11.197) 11.992 3.096 ( 11.284 0.000 8.744) 14.276 3.243 ( 7.703 0.000 11.160) 13.560 3.324 ( -7.985 0.000 11.194) 13.751 3.357 ( 10.801 0.000 5.533) 12.136 3.445 ( -13.718 0.000 8.137) 15.950 3.524 ( -3.142 0.000 6.392) 7.123 3.666 ( -1.002 0.000 4.660) 4.767 3.788 ( -8.353 0.000 3.907) 9.222 3.929 ( 3.230 0.000 3.303) 4.619 4.002 ( -3.426 0.000 2.632) 4.321 4.187 ( 1.045 0.000 3.340) 3.500 4.201 ( -0.071 0.000 3.417) 3.418 4.313 ( 4.627 0.000 10.912) 11.852 4.341 ( 2.994 0.000 10.792) 11.200 4.573 ( 0.016 0.000 8.301) 8.301 4.679 ( -9.582 0.000 8.166) 12.589 5.230 ( 3.134 0.000 9.922) 10.405 5.297 ( -3.315 0.000 7.179) 7.907 5.500 ( 4.324 0.000 1.007) 4.440 5.553 ( -0.660 0.000 -3.525) 3.586 5.700 ( 6.783 0.000 -2.740) 7.316 5.814 ( -4.898 0.000 -3.117) 5.805 7.489 ( 1.989 0.000 2.039) 2.849 7.525 ( -1.120 0.000 0.881) 1.424 7.640 ( 4.929 0.000 2.316) 5.446 7.762 ( -7.271 0.000 1.652) 7.457 8.422 ( 2.008 0.000 20.282) 20.381 8.430 ( 1.496 0.000 20.491) 20.546 8.502 ( -1.859 0.000 18.739) 18.831 8.513 ( -2.878 0.000 12.408) 12.738 8.722 ( 1.374 0.000 -2.597) 2.938 8.728 ( 0.645 0.000 0.130) 0.658 8.779 ( 0.531 0.000 11.557) 11.569 8.823 ( -3.650 0.000 5.315) 6.447 9.390 ( 3.796 0.000 -5.930) 7.041 9.408 ( 2.489 0.000 -7.211) 7.628 9.779 ( 8.557 0.000 -3.952) 9.425 9.928 ( -6.104 0.000 -3.703) 7.139 11.166 ( 7.427 0.000 -3.313) 8.133 11.279 ( -3.777 0.000 -6.883) 7.851 11.472 ( -0.285 0.000 -6.275) 6.282 11.478 ( -0.778 0.000 -5.954) 6.005 12.759 ( -1.022 0.000 0.903) 1.364 12.769 ( -1.856 0.000 -1.793) 2.581 12.999 ( 0.525 0.000 7.364) 7.382 13.021 ( -1.434 0.000 12.782) 12.862 13.088 ( 1.541 0.000 16.718) 16.789 13.108 ( -0.468 0.000 16.469) 16.476 13.496 ( 1.959 0.000 1.322) 2.363 13.510 ( 0.720 0.000 0.846) 1.110 13.587 ( 9.350 0.000 17.878) 20.175 13.753 ( -0.824 0.000 16.054) 16.075 13.997 ( -12.521 0.000 17.635) 21.628 14.018 ( -7.019 0.000 5.292) 8.791 15.034 ( 5.459 0.000 -1.360) 5.626 15.183 ( -9.641 0.000 -2.959) 10.085 15.506 ( 1.874 0.000 -5.005) 5.344 15.543 ( -2.092 0.000 -4.490) 4.954 16.435 ( 10.223 0.000 -10.783) 14.859 16.570 ( -4.519 0.000 -10.679) 11.596 16.720 ( 1.234 0.000 -8.984) 9.069 16.746 ( -1.352 0.000 -7.643) 7.762 16.882 ( 5.129 0.000 -6.387) 8.192 16.956 ( -2.517 0.000 -5.550) 6.094 17.311 ( 13.340 0.000 -1.847) 13.467 17.559 ( -11.413 0.000 -1.997) 11.586 17.847 ( -0.216 0.000 6.546) 6.550 17.850 ( -0.582 0.000 5.820) 5.849 18.140 ( 5.693 0.000 4.891) 7.506 18.270 ( -7.778 0.000 3.824) 8.667 ======================= Grid point 56 (16/48) ======================= q-point: ( 0.20 0.20 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( 8.986 8.986 20.153) 23.826 1.376 ( 13.358 13.358 17.985) 26.084 1.869 ( -2.795 -2.795 15.800) 16.287 1.931 ( 0.489 0.489 19.997) 20.009 2.007 ( 1.391 1.391 2.527) 3.202 2.147 ( -4.235 -4.235 8.873) 10.705 2.151 ( -5.967 -5.967 10.761) 13.674 2.216 ( -3.341 -3.341 13.328) 14.140 2.255 ( 7.384 7.384 25.120) 27.204 2.314 ( -2.427 -2.427 7.644) 8.379 2.495 ( 0.667 0.667 -0.524) 1.079 2.669 ( -4.283 -4.283 11.130) 12.671 2.865 ( 2.065 2.065 16.409) 16.667 2.987 ( 3.214 3.214 5.248) 6.943 3.062 ( 1.913 1.913 13.873) 14.134 3.085 ( 2.618 2.618 8.356) 9.140 3.224 ( 6.887 6.887 7.839) 12.502 3.390 ( -4.219 -4.219 10.865) 12.395 3.483 ( 6.194 6.194 2.900) 9.227 3.650 ( -3.621 -3.621 6.208) 8.048 3.780 ( -4.293 -4.293 2.928) 6.741 3.907 ( -2.252 -2.252 4.997) 5.926 3.955 ( -1.202 -1.202 3.636) 4.013 4.057 ( -0.927 -0.927 4.240) 4.438 4.066 ( -3.777 -3.777 11.274) 12.475 4.190 ( 2.177 2.177 12.869) 13.232 4.250 ( -0.312 -0.312 1.875) 1.927 4.276 ( 2.122 2.122 3.716) 4.777 4.593 ( -2.064 -2.064 9.893) 10.314 4.813 ( -5.750 -5.750 8.070) 11.457 5.152 ( -2.025 -2.025 10.854) 11.225 5.286 ( -3.493 -3.493 5.030) 7.050 5.486 ( 4.987 4.987 4.469) 8.349 5.565 ( 3.332 3.332 -0.745) 4.771 5.629 ( 5.417 5.417 -6.516) 10.058 5.869 ( -1.814 -1.814 -3.402) 4.261 7.452 ( 0.314 0.314 3.046) 3.079 7.526 ( 1.603 1.603 0.355) 2.294 7.604 ( 0.687 0.687 2.668) 2.840 7.851 ( -5.050 -5.050 1.425) 7.283 8.385 ( 0.726 0.726 14.547) 14.584 8.418 ( 1.462 1.462 19.859) 19.966 8.538 ( -0.907 -0.907 24.147) 24.181 8.578 ( -1.467 -1.467 4.702) 5.139 8.634 ( -2.675 -2.675 17.523) 17.927 8.678 ( -0.959 -0.959 -2.550) 2.888 8.840 ( 0.521 0.521 8.240) 8.272 8.854 ( -3.584 -3.584 -0.730) 5.121 9.349 ( 6.633 6.633 -5.045) 10.651 9.393 ( 7.772 7.772 -6.257) 12.648 9.690 ( 5.475 5.475 -4.242) 8.829 10.001 ( -1.002 -1.002 -3.646) 3.911 11.073 ( 4.407 4.407 -0.507) 6.252 11.312 ( -0.855 -0.855 -7.648) 7.743 11.471 ( -0.876 -0.876 -6.076) 6.201 11.490 ( -0.461 -0.461 -6.929) 6.960 12.783 ( -1.774 -1.774 3.315) 4.157 12.789 ( -1.967 -1.967 -2.717) 3.888 13.003 ( 0.176 0.176 1.275) 1.299 13.035 ( 1.707 1.707 17.981) 18.142 13.084 ( -0.783 -0.783 17.063) 17.099 13.090 ( -0.797 -0.797 11.728) 11.782 13.432 ( 2.187 2.187 13.316) 13.671 13.508 ( 3.341 3.341 4.637) 6.621 13.530 ( 2.054 2.054 2.026) 3.541 13.721 ( 2.530 2.530 14.387) 14.825 14.075 ( -7.189 -7.189 5.387) 11.505 14.286 ( -13.732 -13.732 18.688) 26.952 14.977 ( 1.316 1.316 -0.994) 2.110 15.317 ( -6.095 -6.095 -5.451) 10.199 15.373 ( -3.752 -3.752 -3.006) 6.098 15.528 ( -6.417 -6.417 -2.004) 9.293 16.333 ( 13.733 13.733 -11.302) 22.471 16.650 ( 0.110 0.110 -13.586) 13.587 16.722 ( 1.031 1.031 -8.778) 8.899 16.757 ( 0.101 0.101 -6.349) 6.350 16.813 ( 4.926 4.926 -5.290) 8.748 17.057 ( 3.462 3.462 -3.881) 6.247 17.088 ( 3.850 3.850 -2.491) 5.987 17.687 ( -5.520 -5.520 -2.564) 8.217 17.825 ( -1.348 -1.348 7.829) 8.058 17.862 ( -1.258 -1.258 4.861) 5.177 18.077 ( 2.928 2.928 5.226) 6.667 18.371 ( -5.391 -5.391 1.816) 7.838 ======================= Grid point 57 (17/48) ======================= q-point: ( 0.40 0.20 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 188 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( 14.054 5.175 15.107) 21.272 1.642 ( 10.742 10.601 14.965) 21.253 1.763 ( -7.842 0.106 13.814) 15.885 1.878 ( -8.328 4.745 16.718) 19.271 1.999 ( 1.372 -1.217 14.117) 14.235 2.066 ( 0.827 -2.312 4.708) 5.310 2.095 ( -6.534 -0.140 14.134) 15.572 2.106 ( -2.499 -5.771 4.331) 7.636 2.354 ( 4.948 -5.928 10.424) 12.972 2.391 ( 3.551 -0.150 13.752) 14.203 2.505 ( 0.741 2.185 4.184) 4.778 2.568 ( -5.880 -2.344 7.363) 9.709 2.969 ( 7.909 9.226 18.240) 21.917 3.051 ( 2.958 2.597 10.960) 11.645 3.110 ( 3.563 0.503 9.021) 9.712 3.193 ( 8.645 -2.666 10.714) 14.022 3.266 ( -7.749 -5.517 12.036) 15.341 3.381 ( 5.528 2.722 6.256) 8.781 3.455 ( -9.749 0.604 6.257) 11.600 3.571 ( -8.053 2.911 6.247) 10.599 3.705 ( 5.653 4.168 5.323) 8.813 3.850 ( -6.632 5.458 4.132) 9.531 3.940 ( 2.362 0.697 4.020) 4.714 3.993 ( -2.705 -1.839 4.898) 5.890 4.102 ( 3.973 -6.785 7.239) 10.688 4.191 ( -4.089 -2.451 3.084) 5.678 4.268 ( 3.743 -3.959 12.441) 13.582 4.311 ( 0.218 -2.789 8.832) 9.264 4.571 ( 1.234 0.091 6.333) 6.453 4.667 ( -7.789 -1.240 6.320) 10.107 5.160 ( 2.395 -4.967 8.426) 10.070 5.220 ( -3.397 -5.495 6.144) 8.915 5.573 ( 3.600 5.211 2.795) 6.923 5.609 ( 0.310 4.033 0.178) 4.049 5.731 ( 4.931 2.677 -4.121) 6.961 5.816 ( -3.676 0.025 -3.312) 4.947 7.476 ( 2.007 -0.869 2.528) 3.343 7.518 ( -1.932 -0.915 1.338) 2.522 7.651 ( 3.864 1.046 1.816) 4.396 7.743 ( -5.452 -1.770 1.564) 5.942 8.417 ( 2.334 0.250 17.192) 17.352 8.443 ( 0.599 0.879 22.820) 22.844 8.511 ( -1.563 0.867 17.760) 17.850 8.521 ( -2.551 0.645 13.275) 13.533 8.627 ( 0.707 -5.960 11.478) 12.953 8.648 ( -1.524 -5.818 2.871) 6.664 8.823 ( 0.384 1.066 -0.091) 1.137 8.840 ( -0.790 1.207 2.203) 2.633 9.461 ( 4.098 5.992 -7.054) 10.122 9.489 ( 1.632 6.120 -8.602) 10.682 9.828 ( 7.589 4.636 -4.908) 10.158 9.950 ( -4.522 1.870 -4.478) 6.633 11.182 ( 6.037 1.682 -3.139) 7.009 11.276 ( -3.233 -0.339 -6.161) 6.966 11.461 ( -0.005 -0.844 -5.992) 6.052 11.473 ( -1.076 -0.646 -6.453) 6.574 12.750 ( -0.941 -0.847 1.947) 2.322 12.755 ( -1.283 -1.210 0.188) 1.774 13.011 ( 0.782 1.117 6.537) 6.678 13.036 ( -1.617 1.196 11.467) 11.642 13.074 ( 0.785 -1.220 15.866) 15.932 13.087 ( -0.380 -1.820 14.258) 14.379 13.505 ( 3.536 1.523 7.895) 8.784 13.534 ( 0.121 1.775 1.587) 2.384 13.621 ( 7.228 2.969 11.961) 14.287 13.771 ( -2.042 1.855 16.195) 16.428 13.914 ( -3.182 -5.624 12.105) 13.721 14.036 ( -10.650 -0.961 11.400) 15.630 15.032 ( 4.640 -0.016 -1.197) 4.792 15.162 ( -8.419 -2.085 -2.668) 9.074 15.364 ( 1.926 -10.255 -2.849) 10.817 15.424 ( -4.096 -10.254 -2.924) 11.422 16.538 ( 7.077 7.274 -13.190) 16.643 16.627 ( -2.579 3.512 -13.311) 14.006 16.731 ( 0.487 0.779 -8.895) 8.943 16.745 ( -0.846 -0.155 -8.258) 8.302 16.939 ( 6.167 6.169 -5.119) 10.113 17.030 ( -3.214 7.726 -4.248) 9.384 17.294 ( 12.865 -1.947 -2.425) 13.236 17.529 ( -10.582 -3.310 -2.748) 11.423 17.813 ( 0.080 -2.571 8.017) 8.420 17.829 ( -1.555 -2.198 6.852) 7.362 18.152 ( 4.673 1.195 4.478) 6.582 18.256 ( -5.901 -1.401 3.678) 7.093 ======================= Grid point 62 (18/48) ======================= q-point: ( 0.40 0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( 8.938 8.938 12.452) 17.744 1.758 ( -2.005 -2.005 11.682) 12.021 1.848 ( 7.195 7.195 20.058) 22.491 1.928 ( -2.653 -2.653 17.958) 18.346 1.953 ( -0.753 -0.753 4.596) 4.718 2.006 ( -3.983 -3.983 4.060) 6.944 2.023 ( 3.258 3.258 12.822) 13.625 2.129 ( -1.520 -1.520 18.452) 18.577 2.247 ( -0.842 -0.842 5.441) 5.569 2.335 ( -5.449 -5.449 10.722) 13.204 2.544 ( 1.478 1.478 3.007) 3.662 2.553 ( 0.295 0.295 4.462) 4.481 3.087 ( 0.933 0.933 14.073) 14.135 3.124 ( 3.678 3.678 3.977) 6.548 3.150 ( -5.315 -5.315 13.508) 15.459 3.161 ( 0.813 0.813 1.800) 2.136 3.227 ( 11.700 11.700 18.889) 25.111 3.423 ( -4.440 -4.440 5.573) 8.395 3.469 ( 4.835 4.835 5.997) 9.095 3.576 ( -3.881 -3.881 7.321) 9.150 3.807 ( 5.520 5.520 10.585) 13.152 3.908 ( -1.843 -1.843 10.847) 11.156 3.926 ( -0.563 -0.563 4.185) 4.260 3.927 ( -4.543 -4.543 9.659) 11.601 4.038 ( 2.606 2.606 5.575) 6.683 4.115 ( -4.140 -4.140 6.002) 8.384 4.208 ( -1.149 -1.149 10.533) 10.657 4.242 ( -3.808 -3.808 8.763) 10.285 4.588 ( 1.720 1.720 2.684) 3.623 4.631 ( -2.359 -2.359 2.655) 4.264 5.101 ( -0.591 -0.591 7.832) 7.877 5.131 ( -3.339 -3.339 6.743) 8.232 5.656 ( 2.771 2.771 2.875) 4.861 5.668 ( 1.534 1.534 2.006) 2.955 5.780 ( 2.033 2.033 -3.783) 4.752 5.808 ( -0.927 -0.927 -3.236) 3.491 7.470 ( 0.442 0.442 2.848) 2.916 7.492 ( -1.554 -1.554 2.329) 3.203 7.675 ( 1.368 1.368 1.291) 2.326 7.706 ( -1.809 -1.809 1.300) 2.870 8.439 ( 1.918 1.918 17.148) 17.361 8.462 ( 0.692 0.692 24.692) 24.711 8.520 ( -1.300 -1.300 0.520) 1.911 8.528 ( 0.152 0.152 23.048) 23.049 8.545 ( -1.405 -1.405 22.829) 22.915 8.549 ( -3.348 -3.348 3.433) 5.848 8.837 ( 0.608 0.608 -1.862) 2.051 8.847 ( -0.303 -0.303 -0.761) 0.874 9.562 ( 3.495 3.495 -8.797) 10.091 9.577 ( 2.138 2.138 -9.723) 10.182 9.925 ( 4.398 4.398 -6.221) 8.796 9.972 ( -0.299 -0.299 -5.895) 5.911 11.226 ( 2.507 2.507 -3.400) 4.913 11.263 ( -1.158 -1.158 -4.629) 4.910 11.448 ( -0.266 -0.266 -6.311) 6.323 11.456 ( -0.920 -0.920 -6.615) 6.742 12.733 ( -0.653 -0.653 3.877) 3.985 12.734 ( -0.681 -0.681 2.461) 2.643 13.034 ( 1.034 1.034 4.073) 4.327 13.051 ( -0.211 -0.211 16.245) 16.247 13.054 ( -0.743 -0.743 4.803) 4.916 13.055 ( -0.595 -0.595 16.383) 16.404 13.548 ( 2.166 2.166 12.246) 12.623 13.562 ( 0.751 0.751 7.203) 7.281 13.684 ( 3.638 3.638 5.135) 7.269 13.773 ( -4.698 -4.698 8.377) 10.692 13.866 ( 4.048 4.048 16.565) 17.526 13.971 ( -5.272 -5.272 13.997) 15.859 15.048 ( 2.113 2.113 -1.111) 3.188 15.109 ( -3.326 -3.326 -1.961) 5.096 15.220 ( -3.337 -3.337 -1.180) 4.865 15.248 ( -6.033 -6.033 -1.447) 8.653 16.640 ( 3.032 3.032 -14.180) 14.814 16.664 ( 0.376 0.376 -14.176) 14.186 16.738 ( -0.036 -0.036 -9.433) 9.433 16.739 ( -0.284 -0.284 -9.128) 9.137 17.093 ( 8.346 8.346 -4.484) 12.626 17.226 ( 3.544 3.544 -4.953) 7.046 17.228 ( 2.538 2.538 -2.609) 4.437 17.420 ( -8.024 -8.024 -3.843) 11.981 17.774 ( -0.904 -0.904 9.721) 9.805 17.784 ( -1.838 -1.838 8.937) 9.307 18.182 ( 1.849 1.849 3.857) 4.660 18.221 ( -2.021 -2.021 3.570) 4.574 ======================= Grid point 75 (19/48) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( -0.000 -0.000 21.713) 21.713 1.518 ( -0.000 -0.000 21.713) 21.713 2.021 ( 0.000 0.000 4.451) 4.451 2.293 ( -0.000 -0.000 -7.653) 7.653 2.295 ( 0.000 0.000 15.614) 15.614 2.295 ( 0.000 0.000 15.614) 15.614 2.382 ( -0.000 -0.000 1.623) 1.623 2.382 ( -0.000 -0.000 1.623) 1.623 2.587 ( 0.000 0.000 17.147) 17.147 2.675 ( -0.000 -0.000 25.921) 25.921 2.697 ( 0.000 0.000 18.348) 18.348 3.000 ( -0.000 -0.000 8.840) 8.840 3.000 ( -0.000 0.000 8.840) 8.840 3.105 ( 0.000 0.000 11.155) 11.155 3.156 ( 0.000 0.000 15.401) 15.401 3.327 ( 0.000 0.000 -1.397) 1.397 3.337 ( 0.000 0.000 11.618) 11.618 3.337 ( 0.000 -0.000 11.618) 11.618 3.537 ( 0.000 0.000 4.600) 4.600 3.872 ( -0.000 0.000 8.250) 8.250 3.991 ( 0.000 0.000 -0.371) 0.371 4.007 ( 0.000 0.000 -1.558) 1.558 4.007 ( 0.000 0.000 -1.558) 1.558 4.185 ( 0.000 0.000 0.188) 0.188 4.196 ( 0.000 0.000 8.345) 8.345 4.308 ( 0.000 0.000 7.948) 7.948 4.468 ( 0.000 0.000 17.743) 17.743 4.468 ( -0.000 0.000 17.743) 17.743 4.865 ( -0.000 -0.000 9.511) 9.511 5.218 ( 0.000 0.000 17.090) 17.090 5.365 ( 0.000 0.000 -5.434) 5.434 5.365 ( 0.000 0.000 -5.434) 5.434 5.490 ( -0.000 -0.000 8.413) 8.413 5.490 ( 0.000 0.000 8.413) 8.413 5.526 ( 0.000 0.000 15.318) 15.318 5.864 ( -0.000 0.000 -0.638) 0.638 7.533 ( 0.000 0.000 5.695) 5.695 7.533 ( 0.000 0.000 5.695) 5.695 7.689 ( -0.000 -0.000 5.997) 5.997 8.014 ( 0.000 0.000 2.204) 2.204 8.511 ( 0.000 0.000 3.610) 3.610 8.511 ( 0.000 0.000 3.610) 3.610 8.517 ( 0.000 0.000 -4.993) 4.993 8.947 ( -0.000 0.000 16.350) 16.350 8.947 ( 0.000 0.000 16.350) 16.350 8.968 ( -0.000 -0.000 -7.303) 7.303 9.138 ( 0.000 0.000 9.056) 9.056 9.138 ( 0.000 0.000 9.056) 9.056 9.151 ( 0.000 0.000 29.175) 29.175 9.322 ( 0.000 0.000 14.252) 14.252 9.545 ( -0.000 -0.000 -1.186) 1.186 10.008 ( 0.000 0.000 2.396) 2.396 11.020 ( 0.000 0.000 3.373) 3.373 11.249 ( 0.000 -0.000 -0.431) 0.431 11.379 ( 0.000 0.000 -4.561) 4.561 11.379 ( 0.000 0.000 -4.561) 4.561 12.794 ( 0.000 0.000 -2.726) 2.726 12.794 ( -0.000 -0.000 -2.726) 2.726 12.806 ( 0.000 -0.000 -9.078) 9.078 13.319 ( 0.000 0.000 -13.375) 13.375 13.360 ( 0.000 0.000 17.758) 17.758 13.422 ( 0.000 0.000 15.161) 15.161 13.422 ( -0.000 -0.000 15.161) 15.161 13.710 ( 0.000 0.000 16.294) 16.294 13.710 ( 0.000 0.000 16.294) 16.294 13.947 ( 0.000 0.000 14.491) 14.491 14.311 ( 0.000 0.000 9.587) 9.587 14.925 ( 0.000 0.000 3.589) 3.589 14.937 ( 0.000 0.000 -0.320) 0.320 15.361 ( 0.000 0.000 -5.094) 5.094 15.361 ( 0.000 0.000 -5.094) 5.094 15.618 ( 0.000 0.000 -3.301) 3.301 15.841 ( 0.000 0.000 0.988) 0.988 16.400 ( 0.000 0.000 -12.592) 12.592 16.563 ( 0.000 0.000 -5.304) 5.304 16.563 ( 0.000 -0.000 -5.304) 5.304 16.740 ( 0.000 0.000 -2.983) 2.983 16.892 ( 0.000 -0.000 -5.673) 5.673 16.892 ( -0.000 0.000 -5.673) 5.673 17.708 ( 0.000 0.000 -6.970) 6.970 17.958 ( -0.000 0.000 3.443) 3.443 17.958 ( 0.000 0.000 3.443) 3.443 18.089 ( 0.000 0.000 1.994) 1.994 18.420 ( 0.000 0.000 -6.774) 6.774 ======================= Grid point 76 (20/48) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 6.833 0.000 19.772) 20.919 1.606 ( 8.131 0.000 18.635) 20.332 2.050 ( 3.037 0.000 3.905) 4.947 2.157 ( -7.886 0.000 3.591) 8.665 2.275 ( -8.488 0.000 9.759) 12.934 2.290 ( -1.556 0.000 9.961) 10.082 2.306 ( -1.718 0.000 6.068) 6.307 2.423 ( -0.170 0.000 4.536) 4.539 2.590 ( 1.687 0.000 15.039) 15.133 2.686 ( 0.303 0.000 20.962) 20.965 2.703 ( 1.514 0.000 20.542) 20.598 2.949 ( -4.925 0.000 10.509) 11.606 3.013 ( 2.177 0.000 8.476) 8.751 3.146 ( 4.571 0.000 10.861) 11.784 3.228 ( -3.854 0.000 4.667) 6.053 3.255 ( 8.973 0.000 14.045) 16.667 3.403 ( 5.463 0.000 10.140) 11.518 3.461 ( 5.945 0.000 4.327) 7.352 3.545 ( -0.312 0.000 3.919) 3.931 3.825 ( -4.301 0.000 7.373) 8.536 3.894 ( -6.150 0.000 2.480) 6.632 3.959 ( -4.423 0.000 -0.116) 4.425 4.011 ( -1.855 0.000 0.742) 1.998 4.150 ( -3.637 0.000 3.487) 5.039 4.217 ( 2.114 0.000 4.962) 5.394 4.350 ( 1.790 0.000 7.855) 8.056 4.452 ( 0.446 0.000 16.136) 16.142 4.525 ( 5.394 0.000 17.764) 18.565 4.816 ( -4.508 0.000 8.372) 9.509 5.101 ( -9.558 0.000 13.421) 16.477 5.383 ( 1.106 0.000 4.181) 4.325 5.408 ( 3.410 0.000 -3.608) 4.965 5.492 ( 0.325 0.000 7.603) 7.610 5.520 ( 2.250 0.000 7.134) 7.480 5.587 ( 5.190 0.000 8.631) 10.071 5.844 ( -2.098 0.000 -0.281) 2.117 7.540 ( 0.668 0.000 5.573) 5.613 7.555 ( 1.800 0.000 4.858) 5.180 7.690 ( 0.430 0.000 6.500) 6.515 7.950 ( -5.706 0.000 3.390) 6.637 8.507 ( 1.135 0.000 -0.077) 1.138 8.540 ( 2.260 0.000 2.404) 3.300 8.568 ( 3.424 0.000 -0.829) 3.523 8.852 ( -6.396 0.000 0.531) 6.418 8.938 ( -0.695 0.000 16.958) 16.972 8.982 ( -1.044 0.000 20.209) 20.236 9.110 ( 1.060 0.000 16.077) 16.112 9.132 ( -0.312 0.000 14.170) 14.174 9.241 ( 4.051 0.000 7.939) 8.913 9.337 ( 0.960 0.000 7.781) 7.840 9.596 ( 5.547 0.000 0.302) 5.555 9.983 ( -2.720 0.000 2.025) 3.391 11.055 ( 3.390 0.000 2.407) 4.157 11.237 ( -1.147 0.000 -0.952) 1.491 11.380 ( 0.165 0.000 -3.912) 3.915 11.388 ( 0.653 0.000 -3.847) 3.903 12.737 ( -2.422 0.000 -4.313) 4.946 12.772 ( -2.078 0.000 -2.390) 3.167 12.886 ( 4.868 0.000 -6.782) 8.348 13.229 ( -6.484 0.000 -5.994) 8.830 13.379 ( 1.643 0.000 16.367) 16.449 13.423 ( 0.017 0.000 15.004) 15.004 13.491 ( 4.394 0.000 8.721) 9.766 13.684 ( -2.336 0.000 14.704) 14.889 13.770 ( 6.348 0.000 16.800) 17.959 13.982 ( 3.257 0.000 14.894) 15.246 14.277 ( -3.243 0.000 10.229) 10.730 14.709 ( -18.914 0.000 9.753) 21.280 14.952 ( 1.718 0.000 -0.339) 1.751 15.264 ( -6.598 0.000 -4.488) 7.979 15.375 ( 1.318 0.000 -5.069) 5.237 15.552 ( -5.441 0.000 -3.139) 6.281 16.033 ( 13.520 0.000 -4.187) 14.154 16.393 ( -0.874 0.000 -12.043) 12.075 16.566 ( 0.350 0.000 -5.501) 5.512 16.632 ( 5.642 0.000 -5.522) 7.895 16.684 ( -3.394 0.000 -5.195) 6.205 16.880 ( -1.284 0.000 -5.846) 5.986 17.015 ( 10.355 0.000 -4.203) 11.176 17.648 ( -6.041 0.000 -6.365) 8.776 17.955 ( -0.301 0.000 3.519) 3.532 17.956 ( -0.228 0.000 3.528) 3.535 18.117 ( 2.701 0.000 1.334) 3.012 18.377 ( -4.019 0.000 -5.152) 6.534 ======================= Grid point 77 (21/48) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( 9.329 0.000 14.517) 17.256 1.778 ( 7.748 0.000 12.477) 14.687 2.014 ( -6.063 0.000 8.217) 10.211 2.060 ( -10.280 0.000 10.151) 14.447 2.142 ( 5.363 0.000 3.581) 6.449 2.249 ( -4.337 0.000 3.690) 5.695 2.293 ( 1.327 0.000 13.414) 13.479 2.354 ( -4.875 0.000 11.679) 12.655 2.650 ( 3.312 0.000 12.804) 13.225 2.692 ( -0.672 0.000 16.484) 16.498 2.744 ( 3.418 0.000 18.489) 18.802 2.838 ( -5.804 0.000 15.057) 16.137 3.084 ( 4.460 0.000 5.480) 7.066 3.163 ( -3.470 0.000 3.753) 5.111 3.283 ( 9.108 0.000 7.907) 12.061 3.463 ( -8.146 0.000 4.251) 9.189 3.470 ( 12.589 0.000 12.332) 17.622 3.507 ( 4.621 0.000 7.551) 8.852 3.542 ( 1.568 0.000 4.387) 4.659 3.714 ( -10.683 0.000 4.541) 11.608 3.793 ( -0.021 0.000 10.720) 10.720 3.858 ( -5.301 0.000 3.757) 6.498 3.999 ( 1.796 0.000 2.696) 3.239 4.067 ( -4.440 0.000 2.933) 5.322 4.262 ( 2.510 0.000 6.379) 6.855 4.317 ( -3.167 0.000 9.400) 9.919 4.540 ( 6.620 0.000 10.766) 12.639 4.635 ( 1.514 0.000 16.670) 16.738 4.737 ( 0.977 0.000 8.100) 8.158 4.897 ( -10.776 0.000 13.447) 17.232 5.411 ( 1.704 0.000 7.346) 7.541 5.439 ( -0.636 0.000 5.288) 5.326 5.522 ( 2.392 0.000 1.856) 3.027 5.547 ( 0.145 0.000 3.859) 3.862 5.693 ( 5.331 0.000 3.389) 6.317 5.785 ( -3.955 0.000 0.908) 4.058 7.558 ( 1.147 0.000 5.125) 5.251 7.575 ( -0.180 0.000 4.355) 4.359 7.728 ( 3.785 0.000 6.547) 7.562 7.828 ( -6.192 0.000 5.169) 8.066 8.548 ( 2.444 0.000 -0.915) 2.610 8.571 ( 0.462 0.000 -0.044) 0.464 8.637 ( 3.804 0.000 1.522) 4.097 8.729 ( -5.825 0.000 2.354) 6.283 8.932 ( 0.335 0.000 18.827) 18.830 8.952 ( -1.578 0.000 21.279) 21.337 9.132 ( 0.274 0.000 19.739) 19.741 9.133 ( 0.552 0.000 20.335) 20.342 9.299 ( 2.453 0.000 -2.178) 3.281 9.338 ( -1.139 0.000 -0.423) 1.215 9.744 ( 8.606 0.000 1.562) 8.746 9.895 ( -6.415 0.000 1.571) 6.605 11.135 ( 4.229 0.000 0.143) 4.231 11.202 ( -2.577 0.000 -1.264) 2.870 11.387 ( 0.484 0.000 -2.778) 2.820 11.394 ( -0.102 0.000 -2.762) 2.764 12.711 ( -0.231 0.000 -2.978) 2.987 12.729 ( -1.919 0.000 -2.205) 2.923 12.988 ( 5.579 0.000 -6.242) 8.372 13.103 ( -6.299 0.000 -5.350) 8.264 13.408 ( 1.085 0.000 15.160) 15.199 13.421 ( -0.313 0.000 14.827) 14.830 13.568 ( 3.561 0.000 9.126) 9.796 13.631 ( -2.977 0.000 11.691) 12.064 13.954 ( 11.793 0.000 17.419) 21.036 14.053 ( 3.043 0.000 15.049) 15.353 14.203 ( -3.272 0.000 11.826) 12.270 14.329 ( -17.550 0.000 14.562) 22.805 15.012 ( 4.579 0.000 -0.798) 4.648 15.128 ( -7.065 0.000 -2.452) 7.479 15.409 ( 2.127 0.000 -4.832) 5.280 15.461 ( -3.525 0.000 -4.020) 5.347 16.249 ( 8.147 0.000 -8.379) 11.687 16.356 ( -3.313 0.000 -10.556) 11.063 16.581 ( 1.257 0.000 -5.896) 6.029 16.618 ( -2.562 0.000 -5.696) 6.246 16.754 ( 5.509 0.000 -6.582) 8.584 16.838 ( -3.173 0.000 -6.257) 7.016 17.248 ( 12.831 0.000 -4.306) 13.535 17.483 ( -10.699 0.000 -5.330) 11.953 17.950 ( -0.101 0.000 3.703) 3.705 17.951 ( -0.193 0.000 3.690) 3.695 18.187 ( 4.391 0.000 -0.087) 4.392 18.283 ( -5.241 0.000 -2.247) 5.702 ======================= Grid point 81 (22/48) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( 5.318 5.318 18.245) 19.734 1.712 ( 9.071 9.071 15.956) 20.473 2.065 ( 1.536 1.536 3.602) 4.206 2.096 ( -4.832 -4.832 5.448) 8.739 2.217 ( -5.795 -5.795 3.108) 8.765 2.296 ( -0.164 -0.164 16.629) 16.631 2.300 ( -1.058 -1.058 8.153) 8.290 2.435 ( -0.438 -0.438 2.586) 2.659 2.551 ( -1.814 -1.814 16.854) 17.048 2.684 ( -0.182 -0.182 19.313) 19.314 2.699 ( 0.105 0.105 19.159) 19.160 2.880 ( -4.613 -4.613 12.347) 13.964 3.078 ( 3.249 3.249 5.561) 7.214 3.174 ( 3.619 3.619 11.024) 12.154 3.216 ( -1.089 -1.089 4.018) 4.303 3.317 ( 6.161 6.161 14.849) 17.217 3.414 ( 2.682 2.682 9.626) 10.347 3.532 ( 4.221 4.221 2.785) 6.587 3.534 ( -1.876 -1.876 4.718) 5.413 3.807 ( -1.608 -1.608 8.861) 9.148 3.822 ( -4.265 -4.265 0.717) 6.074 3.988 ( -0.345 -0.345 2.454) 2.502 3.991 ( -0.712 -0.712 0.380) 1.076 4.167 ( -1.235 -1.235 0.430) 1.799 4.184 ( -0.202 -0.202 8.917) 8.921 4.360 ( -0.071 -0.071 8.552) 8.553 4.470 ( 0.706 0.706 14.492) 14.526 4.526 ( 2.529 2.529 19.164) 19.495 4.770 ( -4.227 -4.227 7.247) 9.394 5.039 ( -6.709 -6.709 14.095) 16.991 5.306 ( -1.840 -1.840 3.659) 4.490 5.418 ( -3.392 -3.392 8.135) 9.444 5.532 ( 5.958 5.958 -2.655) 8.835 5.594 ( 3.863 3.863 6.288) 8.330 5.622 ( 3.455 3.455 7.399) 8.866 5.829 ( -1.547 -1.547 -0.022) 2.189 7.539 ( 0.322 0.322 5.878) 5.895 7.572 ( 0.950 0.950 4.263) 4.470 7.696 ( 0.794 0.794 6.697) 6.791 7.904 ( -4.267 -4.267 4.159) 7.329 8.483 ( -0.280 -0.280 1.584) 1.633 8.556 ( 0.032 0.032 -3.242) 3.242 8.621 ( 4.441 4.441 3.173) 7.037 8.824 ( -2.455 -2.455 0.760) 3.554 8.943 ( -0.157 -0.157 17.106) 17.108 8.992 ( -0.008 -0.008 20.351) 20.351 9.019 ( -2.481 -2.481 20.139) 20.442 9.171 ( -2.420 -2.420 20.860) 21.139 9.263 ( 4.454 4.454 -2.071) 6.631 9.371 ( 1.804 1.804 3.036) 3.965 9.652 ( 5.597 5.597 1.374) 8.033 9.971 ( -1.524 -1.524 1.800) 2.808 11.084 ( 2.820 2.820 1.712) 4.340 11.230 ( -0.729 -0.729 -1.181) 1.568 11.382 ( -0.022 -0.022 -3.092) 3.093 11.388 ( 0.136 0.136 -3.665) 3.670 12.718 ( -1.101 -1.101 -3.538) 3.866 12.771 ( -0.968 -0.968 -2.091) 2.499 12.907 ( 2.416 2.416 -7.118) 7.896 13.180 ( -4.621 -4.621 -6.276) 9.061 13.376 ( 0.050 0.050 15.949) 15.950 13.405 ( -0.823 -0.823 15.276) 15.320 13.553 ( 4.365 4.365 8.704) 10.671 13.729 ( 1.716 1.716 15.539) 15.727 13.765 ( 2.565 2.565 14.873) 15.309 14.018 ( 3.364 3.364 15.397) 16.116 14.238 ( -3.825 -3.825 10.971) 12.232 14.590 ( -11.757 -11.757 11.926) 20.462 14.964 ( 1.327 1.327 -0.303) 1.901 15.226 ( -4.580 -4.580 -3.769) 7.494 15.307 ( -2.557 -2.557 -3.639) 5.130 15.481 ( -6.269 -6.269 -2.889) 9.325 16.159 ( 9.518 9.518 -7.090) 15.214 16.397 ( 0.110 0.110 -11.963) 11.964 16.573 ( 0.144 0.144 -6.736) 6.739 16.642 ( -2.531 -2.531 -5.647) 6.686 16.700 ( 6.016 6.016 -5.782) 10.287 16.963 ( 3.512 3.512 -5.570) 7.463 17.025 ( 4.464 4.464 -3.760) 7.348 17.595 ( -5.340 -5.340 -6.141) 9.734 17.944 ( -0.586 -0.586 4.093) 4.177 17.954 ( -0.484 -0.484 3.487) 3.554 18.138 ( 2.094 2.094 0.876) 3.089 18.345 ( -3.085 -3.085 -4.029) 5.939 ======================= Grid point 82 (23/48) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 188 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( 8.590 3.255 13.822) 16.596 1.883 ( 3.590 7.883 9.996) 13.227 2.004 ( -1.495 0.700 10.075) 10.209 2.088 ( -4.527 -0.264 4.414) 6.329 2.126 ( 2.945 -1.535 5.264) 6.224 2.239 ( -5.666 0.919 8.647) 10.378 2.295 ( 0.827 0.010 13.193) 13.219 2.350 ( -5.222 -0.095 11.194) 12.353 2.601 ( 4.900 -5.449 13.201) 15.099 2.677 ( -2.148 -1.784 15.038) 15.295 2.711 ( 2.341 -2.033 17.196) 17.473 2.784 ( -4.861 -4.154 14.955) 16.264 3.134 ( 2.980 3.741 4.737) 6.731 3.186 ( -2.039 1.945 3.754) 4.694 3.284 ( 6.901 0.228 8.149) 10.680 3.412 ( -3.845 -3.218 6.688) 8.358 3.472 ( 4.495 -1.317 10.376) 11.384 3.538 ( 7.585 4.345 8.813) 12.413 3.555 ( -2.356 -0.381 4.486) 5.081 3.713 ( -7.968 0.074 4.362) 9.084 3.823 ( 3.897 3.662 6.929) 8.752 3.920 ( -4.915 4.494 3.044) 7.323 4.020 ( 2.593 1.884 3.041) 4.419 4.089 ( -4.304 1.828 3.541) 5.865 4.234 ( 3.485 -2.242 8.103) 9.101 4.311 ( -4.132 -0.691 10.085) 10.920 4.518 ( 4.522 -2.015 11.474) 12.496 4.596 ( -0.216 -3.712 17.173) 17.570 4.712 ( 2.659 -1.994 8.296) 8.937 4.867 ( -9.884 -3.272 14.031) 17.472 5.313 ( 1.811 -5.174 6.476) 8.485 5.359 ( -2.746 -5.340 7.529) 9.630 5.620 ( 2.839 6.516 0.167) 7.110 5.640 ( 0.719 5.492 3.650) 6.633 5.707 ( 4.586 1.207 3.333) 5.796 5.783 ( -3.157 -0.188 0.904) 3.289 7.554 ( 1.175 -0.202 5.613) 5.739 7.575 ( -0.673 -0.136 4.660) 4.710 7.732 ( 3.044 0.428 6.319) 7.027 7.810 ( -4.820 -1.693 5.397) 7.431 8.503 ( 1.999 -2.269 0.632) 3.089 8.542 ( -1.567 -2.409 -1.622) 3.300 8.703 ( 3.777 4.645 2.632) 6.540 8.769 ( -3.120 2.932 1.339) 4.486 8.936 ( -0.040 0.358 19.090) 19.093 8.952 ( -1.680 0.077 21.565) 21.631 9.052 ( 2.875 -4.610 20.140) 20.860 9.111 ( -3.212 -3.545 20.696) 21.241 9.342 ( 3.209 3.644 -4.307) 6.490 9.382 ( -0.792 2.842 -2.426) 3.820 9.788 ( 7.428 4.095 1.807) 8.673 9.911 ( -4.837 1.274 1.564) 5.241 11.151 ( 3.531 1.551 -0.024) 3.857 11.206 ( -1.968 0.280 -1.214) 2.329 11.382 ( 0.196 -0.458 -2.395) 2.447 11.388 ( -0.259 -0.587 -2.615) 2.692 12.711 ( 0.499 0.217 -2.573) 2.630 12.737 ( -1.999 0.545 -1.995) 2.876 12.977 ( 4.564 -0.815 -6.695) 8.143 13.077 ( -5.532 -2.584 -6.104) 8.634 13.382 ( 0.493 -1.785 14.968) 15.082 13.392 ( -0.537 -1.835 14.982) 15.103 13.633 ( 3.750 5.258 9.888) 11.810 13.696 ( -2.771 5.961 12.392) 14.028 13.920 ( 10.396 -2.894 15.501) 18.888 14.081 ( -1.308 1.317 15.291) 15.404 14.160 ( 0.240 -3.081 13.119) 13.478 14.323 ( -13.253 -1.233 14.208) 19.469 15.013 ( 3.927 0.259 -0.618) 3.983 15.114 ( -6.122 -1.406 -2.030) 6.601 15.307 ( 1.813 -7.800 -2.947) 8.533 15.368 ( -4.581 -8.104 -2.813) 9.725 16.314 ( 5.808 5.012 -9.822) 12.463 16.385 ( -1.754 2.105 -11.209) 11.540 16.576 ( 0.444 -0.506 -7.219) 7.250 16.597 ( -1.807 -1.587 -7.036) 7.435 16.831 ( 6.452 7.281 -5.688) 11.269 16.933 ( -3.848 8.693 -5.491) 10.979 17.224 ( 12.168 -2.607 -4.492) 13.230 17.445 ( -9.980 -3.959 -5.472) 12.051 17.937 ( -0.081 -1.014 4.350) 4.467 17.942 ( -0.546 -0.923 4.051) 4.191 18.194 ( 3.560 0.717 -0.249) 3.640 18.271 ( -4.161 -1.123 -1.931) 4.723 ======================= Grid point 87 (24/48) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( 6.200 6.200 11.267) 14.277 1.980 ( -1.153 -1.153 10.645) 10.769 2.009 ( -0.858 -0.858 2.668) 2.931 2.057 ( -2.632 -2.632 4.173) 5.592 2.155 ( 8.285 8.285 10.536) 15.757 2.259 ( -1.019 -1.019 10.984) 11.078 2.302 ( 1.119 1.119 14.057) 14.146 2.371 ( -1.252 -1.252 6.898) 7.121 2.484 ( -1.120 -1.120 17.363) 17.435 2.592 ( -6.826 -6.826 13.891) 16.916 2.700 ( 0.630 0.630 14.632) 14.659 2.724 ( -1.830 -1.830 14.070) 14.306 3.194 ( 2.221 2.221 4.187) 5.234 3.214 ( 0.364 0.364 3.645) 3.682 3.300 ( 1.595 1.595 9.257) 9.528 3.347 ( -3.153 -3.153 8.579) 9.669 3.474 ( 1.671 1.671 7.606) 7.965 3.521 ( -2.593 -2.593 4.751) 6.002 3.636 ( 5.082 5.082 7.680) 10.518 3.705 ( -1.616 -1.616 4.161) 4.747 3.913 ( 4.713 4.713 3.009) 7.313 3.969 ( -0.302 -0.302 1.099) 1.179 4.062 ( 2.117 2.117 3.802) 4.839 4.100 ( -1.508 -1.508 3.780) 4.340 4.226 ( 2.508 2.508 12.616) 13.105 4.285 ( -2.301 -2.301 11.750) 12.192 4.483 ( -0.733 -0.733 13.515) 13.555 4.515 ( -3.740 -3.740 16.315) 17.151 4.699 ( 1.618 1.618 10.816) 11.055 4.776 ( -5.364 -5.364 13.804) 15.751 5.255 ( -0.691 -0.691 7.250) 7.316 5.278 ( -2.811 -2.811 7.638) 8.610 5.714 ( 2.475 2.475 1.098) 3.668 5.726 ( 2.624 2.624 -0.026) 3.711 5.729 ( 1.591 1.591 4.220) 4.782 5.772 ( -1.173 -1.173 0.806) 1.844 7.556 ( 0.397 0.397 6.077) 6.103 7.567 ( -0.631 -0.631 5.581) 5.652 7.745 ( 1.028 1.028 5.901) 6.078 7.773 ( -1.828 -1.828 5.668) 6.230 8.483 ( 0.102 0.102 0.306) 0.338 8.501 ( -1.641 -1.641 -0.644) 2.408 8.782 ( 3.098 3.098 1.799) 4.736 8.808 ( 0.583 0.583 0.298) 0.877 8.941 ( 0.327 0.327 20.326) 20.331 8.959 ( -0.589 -0.589 18.794) 18.812 8.990 ( -0.052 -0.052 24.593) 24.593 9.038 ( -3.598 -3.598 21.588) 22.180 9.403 ( 2.156 2.156 -6.756) 7.413 9.418 ( 0.626 0.626 -6.104) 6.168 9.874 ( 3.992 3.992 1.656) 5.883 9.922 ( -0.745 -0.745 1.462) 1.802 11.186 ( 1.759 1.759 -0.608) 2.561 11.207 ( -0.339 -0.339 -1.089) 1.190 11.373 ( -0.306 -0.306 -1.902) 1.951 11.376 ( -0.547 -0.547 -2.093) 2.231 12.722 ( 0.906 0.906 -1.868) 2.265 12.739 ( -0.519 -0.519 -1.488) 1.660 12.974 ( 0.951 0.951 -7.259) 7.382 13.016 ( -3.102 -3.102 -6.920) 8.194 13.361 ( -0.384 -0.384 14.902) 14.912 13.366 ( -0.838 -0.838 14.894) 14.941 13.741 ( 5.438 5.438 11.429) 13.776 13.816 ( 1.618 1.618 13.988) 14.173 13.873 ( 2.256 2.256 12.411) 12.815 14.007 ( -7.227 -7.227 13.350) 16.813 14.184 ( 4.066 4.066 15.316) 16.360 14.269 ( -4.133 -4.133 14.469) 15.605 15.031 ( 1.831 1.831 -0.539) 2.645 15.077 ( -2.372 -2.372 -1.197) 3.561 15.195 ( -2.579 -2.579 -1.300) 3.873 15.222 ( -5.329 -5.329 -1.181) 7.628 16.393 ( 2.660 2.660 -10.906) 11.537 16.413 ( 0.485 0.485 -11.292) 11.313 16.565 ( -0.336 -0.336 -8.286) 8.299 16.571 ( -0.933 -0.933 -8.235) 8.340 16.994 ( 8.412 8.412 -5.617) 13.155 17.111 ( 2.821 2.821 -6.702) 7.800 17.164 ( 2.150 2.150 -3.814) 4.878 17.328 ( -8.052 -8.052 -5.441) 12.621 17.921 ( -0.438 -0.438 5.078) 5.115 17.924 ( -0.703 -0.703 4.897) 4.997 18.214 ( 1.321 1.321 -0.668) 1.984 18.244 ( -1.589 -1.589 -1.275) 2.584 ======================= Grid point 100 (25/48) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 0.000 0.000 13.456) 13.456 1.867 ( 0.000 0.000 13.456) 13.456 2.111 ( -0.000 -0.000 4.826) 4.826 2.185 ( -0.000 -0.000 -3.201) 3.201 2.388 ( 0.000 0.000 1.936) 1.936 2.388 ( 0.000 0.000 1.936) 1.936 2.597 ( 0.000 -0.000 12.969) 12.969 2.597 ( 0.000 0.000 12.969) 12.969 2.883 ( 0.000 0.000 12.875) 12.875 3.007 ( 0.000 0.000 12.283) 12.283 3.040 ( -0.000 0.000 12.610) 12.610 3.224 ( -0.000 -0.000 13.794) 13.794 3.224 ( 0.000 0.000 13.794) 13.794 3.277 ( 0.000 0.000 -3.413) 3.413 3.285 ( 0.000 0.000 8.668) 8.668 3.464 ( -0.000 -0.000 14.399) 14.399 3.525 ( 0.000 0.000 8.147) 8.147 3.525 ( -0.000 0.000 8.147) 8.147 3.612 ( -0.000 0.000 3.064) 3.064 3.951 ( 0.000 0.000 -3.738) 3.738 3.951 ( 0.000 0.000 -3.738) 3.738 3.979 ( 0.000 0.000 0.042) 0.042 4.054 ( 0.000 0.000 10.088) 10.088 4.243 ( -0.000 -0.000 6.598) 6.598 4.373 ( -0.000 -0.000 8.410) 8.410 4.438 ( 0.000 0.000 4.924) 4.924 4.736 ( 0.000 -0.000 7.676) 7.676 4.736 ( 0.000 0.000 7.676) 7.676 4.995 ( 0.000 0.000 3.684) 3.684 5.292 ( -0.000 -0.000 -1.357) 1.357 5.292 ( 0.000 0.000 -1.357) 1.357 5.574 ( 0.000 -0.000 18.246) 18.246 5.674 ( 0.000 0.000 10.373) 10.373 5.674 ( 0.000 -0.000 10.373) 10.373 5.775 ( -0.000 -0.000 9.522) 9.522 5.908 ( -0.000 -0.000 5.278) 5.278 7.667 ( 0.000 0.000 7.923) 7.923 7.667 ( 0.000 0.000 7.923) 7.923 7.844 ( 0.000 0.000 9.991) 9.991 8.083 ( 0.000 0.000 5.215) 5.215 8.458 ( 0.000 0.000 -0.971) 0.971 8.607 ( 0.000 0.000 6.513) 6.513 8.607 ( 0.000 0.000 6.513) 6.513 8.833 ( 0.000 0.000 -6.190) 6.190 9.105 ( -0.000 -0.000 4.544) 4.544 9.105 ( 0.000 0.000 4.544) 4.544 9.455 ( 0.000 0.000 17.229) 17.229 9.455 ( 0.000 0.000 17.229) 17.229 9.468 ( 0.000 0.000 1.993) 1.993 9.521 ( -0.000 -0.000 2.205) 2.205 9.693 ( 0.000 0.000 21.447) 21.447 10.119 ( 0.000 0.000 6.862) 6.862 11.100 ( 0.000 0.000 4.760) 4.760 11.285 ( -0.000 0.000 3.547) 3.547 11.317 ( -0.000 -0.000 -1.842) 1.842 11.317 ( 0.000 0.000 -1.842) 1.842 12.693 ( 0.000 0.000 -1.898) 1.898 12.767 ( 0.000 -0.000 0.526) 0.526 12.767 ( 0.000 0.000 0.526) 0.526 13.062 ( -0.000 -0.000 -11.444) 11.444 13.664 ( 0.000 0.000 13.802) 13.802 13.682 ( 0.000 0.000 11.398) 11.398 13.682 ( 0.000 -0.000 11.398) 11.398 14.005 ( 0.000 0.000 13.580) 13.580 14.005 ( 0.000 0.000 13.580) 13.580 14.216 ( 0.000 0.000 12.836) 12.836 14.517 ( -0.000 -0.000 10.722) 10.722 14.939 ( 0.000 0.000 0.451) 0.451 14.988 ( 0.000 0.000 2.926) 2.926 15.263 ( -0.000 0.000 -4.988) 4.988 15.263 ( 0.000 0.000 -4.988) 4.988 15.527 ( 0.000 0.000 -6.224) 6.224 15.853 ( 0.000 0.000 0.250) 0.250 16.181 ( 0.000 0.000 -9.851) 9.851 16.469 ( 0.000 -0.000 -4.319) 4.319 16.469 ( 0.000 0.000 -4.319) 4.319 16.692 ( 0.000 0.000 -1.719) 1.719 16.779 ( 0.000 0.000 -5.904) 5.904 16.779 ( -0.000 0.000 -5.904) 5.904 17.555 ( 0.000 0.000 -8.696) 8.696 17.983 ( 0.000 0.000 -0.935) 0.935 17.983 ( -0.000 -0.000 -0.935) 0.935 18.081 ( 0.000 0.000 -2.830) 2.830 18.258 ( -0.000 -0.000 -9.714) 9.714 ======================= Grid point 101 (26/48) ======================= q-point: ( 0.20 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( 3.294 0.000 11.790) 12.242 1.908 ( 3.719 0.000 11.479) 12.067 2.131 ( 1.852 0.000 4.438) 4.809 2.162 ( -1.787 0.000 0.029) 1.787 2.343 ( -4.209 0.000 3.756) 5.642 2.375 ( -1.712 0.000 2.258) 2.834 2.576 ( -1.719 0.000 13.152) 13.263 2.603 ( -0.073 0.000 11.272) 11.272 2.875 ( -0.018 0.000 13.101) 13.101 3.023 ( -1.629 0.000 12.407) 12.514 3.040 ( 3.046 0.000 13.905) 14.235 3.191 ( -2.080 0.000 11.097) 11.290 3.195 ( -2.334 0.000 11.460) 11.695 3.261 ( -1.509 0.000 2.498) 2.918 3.326 ( 3.782 0.000 8.467) 9.273 3.516 ( 4.466 0.000 10.318) 11.243 3.565 ( 2.787 0.000 5.716) 6.359 3.578 ( 4.635 0.000 9.038) 10.157 3.610 ( -0.526 0.000 2.974) 3.020 3.862 ( -5.767 0.000 -0.991) 5.852 3.940 ( -0.769 0.000 -1.375) 1.576 4.003 ( 0.582 0.000 0.384) 0.697 4.038 ( -1.824 0.000 9.139) 9.319 4.205 ( -3.898 0.000 4.881) 6.246 4.378 ( 1.158 0.000 8.280) 8.361 4.472 ( 2.843 0.000 4.303) 5.158 4.710 ( -2.183 0.000 7.975) 8.268 4.798 ( 5.471 0.000 7.394) 9.198 4.936 ( -4.726 0.000 4.990) 6.873 5.254 ( -4.197 0.000 2.475) 4.872 5.360 ( 5.890 0.000 -0.729) 5.935 5.553 ( -1.060 0.000 14.427) 14.466 5.668 ( -0.668 0.000 10.119) 10.141 5.677 ( -0.359 0.000 9.031) 9.038 5.788 ( 1.317 0.000 9.395) 9.486 5.896 ( -1.250 0.000 5.604) 5.742 7.674 ( 0.673 0.000 8.089) 8.117 7.679 ( 1.057 0.000 7.739) 7.811 7.854 ( 1.031 0.000 10.252) 10.304 8.045 ( -3.565 0.000 6.527) 7.437 8.480 ( 2.191 0.000 -0.565) 2.263 8.603 ( -0.465 0.000 4.542) 4.566 8.633 ( 2.610 0.000 5.919) 6.469 8.819 ( -1.557 0.000 -2.511) 2.955 9.118 ( 1.431 0.000 5.012) 5.212 9.140 ( 3.538 0.000 1.946) 4.038 9.369 ( -5.843 0.000 11.467) 12.870 9.434 ( -3.008 0.000 2.048) 3.639 9.473 ( 1.378 0.000 16.789) 16.846 9.559 ( 0.795 0.000 12.089) 12.115 9.742 ( 5.101 0.000 16.011) 16.804 10.089 ( -3.114 0.000 6.811) 7.489 11.120 ( 1.903 0.000 4.132) 4.549 11.256 ( -2.009 0.000 2.135) 2.932 11.330 ( 1.157 0.000 -1.424) 1.835 11.344 ( 1.648 0.000 -0.509) 1.725 12.684 ( -0.427 0.000 -0.255) 0.498 12.751 ( -1.544 0.000 0.891) 1.783 12.799 ( 2.913 0.000 -1.467) 3.262 13.028 ( -3.165 0.000 -9.981) 10.471 13.664 ( 0.194 0.000 12.899) 12.900 13.680 ( -0.241 0.000 11.263) 11.265 13.714 ( 2.837 0.000 11.176) 11.530 13.957 ( -4.115 0.000 12.730) 13.379 14.066 ( 6.289 0.000 13.223) 14.642 14.259 ( 3.576 0.000 13.167) 13.644 14.491 ( -2.495 0.000 10.940) 11.221 14.850 ( -13.297 0.000 5.085) 14.236 14.954 ( 1.626 0.000 0.475) 1.694 15.191 ( -5.012 0.000 -3.033) 5.858 15.278 ( 1.524 0.000 -4.835) 5.069 15.471 ( -4.848 0.000 -5.392) 7.251 15.966 ( 8.580 0.000 -2.839) 9.038 16.182 ( 0.039 0.000 -9.448) 9.448 16.470 ( 0.138 0.000 -4.393) 4.396 16.522 ( 4.246 0.000 -5.733) 7.134 16.603 ( -4.315 0.000 -2.960) 5.233 16.765 ( -1.470 0.000 -5.919) 6.098 16.927 ( 10.670 0.000 -4.694) 11.657 17.504 ( -5.167 0.000 -8.254) 9.738 17.982 ( -0.113 0.000 -0.815) 0.823 17.982 ( -0.095 0.000 -0.874) 0.880 18.097 ( 1.569 0.000 -3.403) 3.747 18.239 ( -1.857 0.000 -8.814) 9.007 ======================= Grid point 102 (27/48) ======================= q-point: ( 0.40 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.974 ( 3.087 0.000 7.409) 8.027 1.979 ( 2.543 0.000 7.394) 7.819 2.141 ( 0.255 0.000 5.260) 5.266 2.165 ( 0.161 0.000 3.595) 3.598 2.268 ( -1.184 0.000 7.453) 7.547 2.318 ( -3.889 0.000 4.012) 5.587 2.554 ( -0.081 0.000 12.709) 12.709 2.577 ( -2.078 0.000 11.189) 11.380 2.908 ( 3.169 0.000 12.490) 12.886 2.975 ( -3.238 0.000 12.044) 12.472 3.109 ( 3.226 0.000 17.751) 18.042 3.152 ( -1.912 0.000 13.583) 13.717 3.174 ( 0.854 0.000 4.651) 4.729 3.219 ( -2.762 0.000 5.128) 5.825 3.422 ( 5.925 0.000 6.861) 9.065 3.539 ( -5.250 0.000 3.961) 6.576 3.607 ( 3.736 0.000 3.930) 5.422 3.625 ( 1.322 0.000 3.825) 4.047 3.668 ( 4.393 0.000 7.322) 8.539 3.760 ( -4.873 0.000 1.812) 5.199 3.941 ( 1.300 0.000 4.528) 4.711 3.988 ( -2.986 0.000 7.925) 8.469 4.028 ( 2.736 0.000 2.317) 3.585 4.110 ( -5.203 0.000 2.922) 5.967 4.426 ( 3.546 0.000 7.845) 8.609 4.492 ( -2.027 0.000 6.128) 6.455 4.705 ( 3.030 0.000 5.586) 6.355 4.802 ( -5.639 0.000 2.172) 6.043 4.963 ( 8.051 0.000 11.666) 14.174 5.129 ( -8.213 0.000 8.673) 11.944 5.479 ( 5.442 0.000 1.308) 5.597 5.542 ( -0.960 0.000 7.309) 7.372 5.651 ( -0.797 0.000 9.480) 9.514 5.655 ( -1.372 0.000 7.749) 7.869 5.822 ( 2.064 0.000 8.244) 8.499 5.863 ( -2.006 0.000 6.645) 6.942 7.689 ( 0.740 0.000 8.195) 8.229 7.695 ( 0.288 0.000 7.834) 7.839 7.891 ( 2.903 0.000 10.076) 10.485 7.964 ( -4.373 0.000 8.675) 9.715 8.533 ( 2.974 0.000 0.302) 2.989 8.582 ( -1.825 0.000 1.780) 2.550 8.698 ( 3.810 0.000 4.633) 5.998 8.770 ( -3.349 0.000 2.328) 4.078 9.164 ( 3.300 0.000 5.926) 6.783 9.221 ( 1.981 0.000 -0.606) 2.072 9.270 ( -1.622 0.000 9.144) 9.286 9.352 ( -5.209 0.000 0.751) 5.263 9.508 ( 2.089 0.000 17.651) 17.774 9.546 ( -1.622 0.000 16.853) 16.931 9.868 ( 7.213 0.000 9.986) 12.318 10.000 ( -5.948 0.000 7.435) 9.521 11.166 ( 2.600 0.000 2.850) 3.858 11.215 ( -2.333 0.000 2.082) 3.127 11.355 ( 1.167 0.000 -0.723) 1.373 11.365 ( 0.280 0.000 -0.428) 0.512 12.687 ( 0.820 0.000 1.195) 1.450 12.715 ( -1.885 0.000 1.444) 2.375 12.869 ( 4.091 0.000 -4.195) 5.860 12.952 ( -4.361 0.000 -7.069) 8.306 13.669 ( 0.251 0.000 11.690) 11.693 13.674 ( -0.307 0.000 11.155) 11.160 13.783 ( 4.116 0.000 10.937) 11.686 13.869 ( -4.650 0.000 11.561) 12.461 14.244 ( 11.390 0.000 12.257) 16.732 14.330 ( 3.168 0.000 13.142) 13.518 14.433 ( -2.754 0.000 11.266) 11.598 14.553 ( -15.242 0.000 8.574) 17.488 15.005 ( 3.677 0.000 0.125) 3.679 15.093 ( -5.074 0.000 -1.131) 5.199 15.318 ( 2.539 0.000 -4.551) 5.211 15.380 ( -3.971 0.000 -4.534) 6.027 16.108 ( 5.387 0.000 -6.067) 8.113 16.172 ( -1.514 0.000 -8.185) 8.324 16.479 ( 0.943 0.000 -4.695) 4.789 16.513 ( -2.674 0.000 -5.243) 5.886 16.638 ( 4.926 0.000 -4.997) 7.017 16.719 ( -3.280 0.000 -5.809) 6.671 17.150 ( 11.723 0.000 -5.669) 13.022 17.360 ( -9.470 0.000 -7.121) 11.848 17.980 ( -0.042 0.000 -0.697) 0.698 17.980 ( -0.065 0.000 -0.748) 0.751 18.138 ( 2.600 0.000 -4.823) 5.479 18.192 ( -2.804 0.000 -6.804) 7.359 ======================= Grid point 106 (28/48) ======================= q-point: ( 0.20 0.20 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( 2.490 2.490 10.735) 11.298 1.961 ( 4.257 4.257 8.724) 10.599 2.141 ( 0.794 0.794 3.837) 3.998 2.154 ( -0.328 -0.328 2.917) 2.953 2.295 ( -3.434 -3.434 5.095) 7.039 2.386 ( -0.313 -0.313 2.202) 2.246 2.573 ( -1.016 -1.016 12.243) 12.327 2.592 ( -0.641 -0.641 10.985) 11.023 2.848 ( -1.625 -1.625 13.594) 13.786 3.003 ( -2.153 -2.153 12.018) 12.398 3.048 ( 0.858 0.858 15.898) 15.944 3.154 ( -2.557 -2.557 15.236) 15.659 3.205 ( 0.631 0.631 5.205) 5.281 3.273 ( 0.436 0.436 5.275) 5.311 3.350 ( 2.753 2.753 7.943) 8.846 3.549 ( 2.823 2.823 8.291) 9.202 3.590 ( 0.644 0.644 7.141) 7.199 3.601 ( 2.344 2.344 4.133) 5.299 3.614 ( 1.133 1.133 5.344) 5.579 3.822 ( -3.319 -3.319 0.028) 4.693 3.934 ( -0.565 -0.565 0.595) 0.996 4.017 ( 1.386 1.386 1.296) 2.350 4.024 ( -1.421 -1.421 6.733) 7.027 4.195 ( -1.693 -1.693 3.836) 4.522 4.370 ( 0.488 0.488 8.415) 8.443 4.496 ( 1.798 1.798 4.696) 5.340 4.702 ( -1.656 -1.656 7.456) 7.815 4.812 ( 0.857 0.857 4.324) 4.491 4.900 ( -1.345 -1.345 9.919) 10.099 5.270 ( -2.614 -2.614 7.344) 8.222 5.337 ( 1.304 1.304 0.784) 2.004 5.587 ( -4.042 -4.042 8.919) 10.594 5.591 ( 2.896 2.896 10.060) 10.862 5.731 ( 1.606 1.606 8.114) 8.426 5.795 ( 0.852 0.852 8.564) 8.648 5.886 ( -0.931 -0.931 5.767) 5.916 7.680 ( 0.652 0.652 8.516) 8.566 7.689 ( 0.818 0.818 7.655) 7.742 7.862 ( 0.930 0.930 10.353) 10.436 8.017 ( -2.744 -2.744 7.471) 8.418 8.492 ( 1.189 1.189 0.003) 1.682 8.569 ( -1.565 -1.565 4.212) 4.759 8.688 ( 3.479 3.479 4.508) 6.672 8.819 ( -0.333 -0.333 -0.693) 0.838 9.136 ( 1.471 1.471 5.466) 5.849 9.158 ( 2.251 2.251 0.469) 3.217 9.330 ( -3.733 -3.733 9.741) 11.080 9.411 ( -2.718 -2.718 1.696) 4.202 9.465 ( 0.481 0.481 17.227) 17.240 9.559 ( -0.676 -0.676 15.222) 15.252 9.795 ( 5.001 5.001 12.800) 14.624 10.073 ( -1.818 -1.818 6.702) 7.179 11.137 ( 1.659 1.659 3.606) 4.302 11.244 ( -1.123 -1.123 1.929) 2.499 11.342 ( 0.858 0.858 -1.253) 1.744 11.351 ( 0.705 0.705 -0.124) 1.005 12.682 ( 0.003 0.003 0.528) 0.528 12.751 ( -0.694 -0.694 0.753) 1.237 12.807 ( 1.436 1.436 -2.098) 2.920 12.999 ( -2.826 -2.826 -8.826) 9.688 13.647 ( -0.827 -0.827 11.874) 11.931 13.670 ( -0.917 -0.917 12.057) 12.127 13.761 ( 3.819 3.819 10.502) 11.809 14.005 ( 0.939 0.939 12.543) 12.613 14.036 ( 1.489 1.489 12.331) 12.509 14.300 ( 3.556 3.556 13.277) 14.197 14.460 ( -3.060 -3.060 11.115) 11.928 14.763 ( -8.950 -8.950 6.182) 14.086 14.967 ( 1.330 1.330 0.532) 1.954 15.169 ( -3.192 -3.192 -2.149) 5.000 15.235 ( -1.341 -1.341 -3.677) 4.138 15.411 ( -5.234 -5.234 -4.487) 8.656 16.046 ( 6.381 6.381 -4.656) 10.155 16.190 ( 0.642 0.642 -9.137) 9.182 16.457 ( -0.726 -0.726 -5.142) 5.244 16.527 ( -3.175 -3.175 -6.178) 7.637 16.607 ( 4.995 4.995 -3.655) 7.954 16.846 ( 3.197 3.197 -6.256) 7.718 16.947 ( 4.695 4.695 -4.164) 7.837 17.457 ( -4.794 -4.794 -7.936) 10.437 17.979 ( -0.236 -0.236 -0.576) 0.666 17.980 ( -0.221 -0.221 -0.881) 0.935 18.109 ( 1.276 1.276 -3.793) 4.201 18.225 ( -1.440 -1.440 -8.075) 8.328 ======================= Grid point 107 (29/48) ======================= q-point: ( 0.40 0.20 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 188 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.985 ( 3.510 1.606 7.137) 8.114 2.024 ( 0.654 3.096 4.391) 5.412 2.145 ( 0.647 0.537 5.387) 5.452 2.165 ( -0.342 0.060 4.751) 4.764 2.261 ( 1.953 0.121 7.473) 7.725 2.343 ( -4.183 1.795 3.753) 5.899 2.550 ( -0.482 -0.348 12.106) 12.120 2.567 ( -1.837 -0.810 10.959) 11.141 2.862 ( 3.184 -4.162 12.841) 13.869 2.941 ( -4.115 -3.475 11.632) 12.818 3.071 ( 1.474 -2.203 17.281) 17.484 3.106 ( -2.210 -3.014 16.537) 16.954 3.229 ( 1.750 3.730 4.840) 6.356 3.262 ( -1.380 3.212 5.845) 6.811 3.433 ( 5.325 1.099 7.138) 8.973 3.533 ( -4.316 -0.503 6.185) 7.559 3.614 ( 1.866 0.083 5.312) 5.630 3.632 ( 0.260 -0.288 3.612) 3.633 3.676 ( 4.350 1.494 5.019) 6.808 3.754 ( -3.618 -0.581 1.297) 3.887 3.938 ( 1.440 0.193 3.405) 3.701 3.983 ( -2.628 0.091 4.567) 5.270 4.060 ( 3.124 2.534 2.495) 4.734 4.133 ( -4.081 1.470 2.950) 5.246 4.421 ( 4.345 0.198 8.361) 9.424 4.501 ( -2.512 0.628 6.902) 7.372 4.682 ( 1.440 -2.079 5.250) 5.827 4.755 ( -4.876 -4.230 2.274) 6.844 4.982 ( 7.685 1.954 13.992) 16.082 5.144 ( -8.290 0.816 11.815) 14.456 5.412 ( 4.617 -4.460 4.177) 7.659 5.500 ( -4.448 -4.634 6.957) 9.469 5.666 ( 3.858 3.666 6.093) 8.090 5.725 ( -1.988 3.490 5.979) 7.203 5.825 ( 1.947 0.120 7.315) 7.571 5.861 ( -1.665 -0.290 6.313) 6.535 7.695 ( 0.734 0.590 8.718) 8.768 7.701 ( 0.201 0.561 8.177) 8.199 7.893 ( 2.349 0.257 10.108) 10.380 7.952 ( -3.523 -1.144 9.081) 9.808 8.521 ( 1.583 -0.896 1.162) 2.159 8.547 ( -1.043 -2.254 2.540) 3.553 8.751 ( 2.919 3.823 3.265) 5.814 8.798 ( -1.846 2.177 1.952) 3.458 9.173 ( 2.560 1.018 5.834) 6.452 9.220 ( 1.414 0.010 -0.273) 1.441 9.258 ( -0.770 -1.176 7.930) 8.054 9.336 ( -4.758 -1.680 1.103) 5.165 9.493 ( 1.956 -1.074 17.255) 17.398 9.532 ( -1.885 -1.363 17.063) 17.220 9.909 ( 6.093 3.560 9.074) 11.495 10.013 ( -4.373 0.979 7.118) 8.411 11.177 ( 2.203 1.035 2.523) 3.506 11.216 ( -1.735 0.108 1.906) 2.580 11.357 ( 0.672 0.165 -0.460) 0.831 11.363 ( 0.210 -0.184 -0.165) 0.324 12.692 ( 1.068 0.529 1.291) 1.757 12.722 ( -1.858 0.577 1.196) 2.284 12.857 ( 3.435 -0.926 -3.945) 5.312 12.931 ( -3.909 -2.063 -6.375) 7.757 13.641 ( 0.135 -1.805 11.402) 11.545 13.651 ( -0.875 -1.806 11.539) 11.712 13.845 ( 4.613 5.245 10.455) 12.574 13.935 ( -4.557 6.066 11.259) 13.577 14.187 ( 9.959 -4.537 11.660) 15.992 14.352 ( -3.932 -1.343 12.306) 12.989 14.403 ( 2.703 -0.379 11.456) 11.776 14.549 ( -10.904 -0.894 9.085) 14.221 15.010 ( 3.183 0.516 0.274) 3.236 15.087 ( -4.500 -0.662 -0.755) 4.611 15.250 ( 2.107 -5.440 -2.925) 6.526 15.311 ( -4.306 -5.978 -3.177) 8.023 16.153 ( 3.997 3.727 -6.744) 8.680 16.195 ( -0.557 1.958 -8.170) 8.420 16.449 ( 0.082 -2.064 -5.745) 6.105 16.469 ( -2.115 -3.158 -6.089) 7.178 16.724 ( 6.016 7.379 -5.202) 10.849 16.822 ( -3.783 8.574 -5.823) 11.033 17.125 ( 10.899 -2.548 -5.546) 12.492 17.322 ( -8.925 -3.884 -6.992) 11.985 17.975 ( -0.101 -0.438 -0.470) 0.651 17.976 ( -0.169 -0.420 -0.637) 0.782 18.143 ( 2.141 0.528 -4.856) 5.333 18.187 ( -2.252 -0.478 -6.437) 6.836 ======================= Grid point 112 (30/48) ======================= q-point: ( 0.40 0.40 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.023 ( 2.038 2.038 4.234) 5.122 2.053 ( -0.546 -0.546 1.724) 1.889 2.159 ( 0.886 0.886 7.533) 7.637 2.171 ( -0.017 -0.017 7.245) 7.245 2.299 ( 3.815 3.815 5.257) 7.533 2.358 ( -1.034 -1.034 2.335) 2.755 2.543 ( 0.036 0.036 10.917) 10.918 2.556 ( -0.675 -0.675 10.196) 10.240 2.797 ( -0.739 -0.739 14.696) 14.733 2.851 ( -5.020 -5.020 12.596) 14.459 3.047 ( -0.174 -0.174 18.588) 18.590 3.061 ( -1.506 -1.506 18.582) 18.703 3.294 ( 2.506 2.506 5.651) 6.670 3.311 ( 1.050 1.050 6.476) 6.644 3.471 ( 2.964 2.964 7.768) 8.827 3.520 ( -1.219 -1.219 9.220) 9.379 3.598 ( -1.235 -1.235 5.742) 6.001 3.602 ( -2.000 -2.000 3.201) 4.271 3.718 ( 2.100 2.100 1.729) 3.436 3.744 ( -0.609 -0.609 0.574) 1.036 3.960 ( 1.813 1.813 1.860) 3.167 3.986 ( -0.407 -0.407 1.443) 1.554 4.106 ( 2.097 2.097 2.208) 3.697 4.139 ( -1.019 -1.019 2.291) 2.707 4.454 ( 2.990 2.990 8.871) 9.827 4.502 ( -1.094 -1.094 8.189) 8.334 4.644 ( -0.961 -0.961 4.440) 4.643 4.671 ( -3.533 -3.533 3.012) 5.834 5.041 ( 4.139 4.139 17.878) 18.812 5.124 ( -3.347 -3.347 18.075) 18.685 5.362 ( 0.142 0.142 3.457) 3.463 5.409 ( -4.095 -4.095 5.816) 8.208 5.738 ( 3.187 3.187 3.874) 5.942 5.770 ( 0.457 0.457 4.189) 4.238 5.828 ( 0.609 0.609 5.872) 5.935 5.848 ( -1.023 -1.023 5.684) 5.865 7.708 ( 0.550 0.550 9.387) 9.419 7.711 ( 0.261 0.261 9.058) 9.066 7.902 ( 0.756 0.756 10.014) 10.070 7.924 ( -1.484 -1.484 9.698) 9.923 8.510 ( -0.133 -0.133 2.203) 2.211 8.516 ( -0.842 -0.842 2.567) 2.829 8.813 ( 2.161 2.161 2.218) 3.776 8.828 ( 0.546 0.546 1.848) 2.003 9.201 ( 1.511 1.511 6.512) 6.854 9.228 ( -0.945 -0.945 8.529) 8.633 9.235 ( 1.266 1.266 -2.298) 2.913 9.288 ( -3.039 -3.039 0.874) 4.386 9.484 ( 0.352 0.352 16.895) 16.903 9.503 ( -1.389 -1.389 16.923) 17.036 9.980 ( 3.216 3.216 7.524) 8.792 10.019 ( -0.721 -0.721 6.811) 6.886 11.200 ( 1.142 1.142 1.866) 2.467 11.215 ( -0.347 -0.347 1.636) 1.708 11.359 ( 0.023 0.023 0.055) 0.064 11.360 ( -0.094 -0.094 0.263) 0.294 12.708 ( 1.115 1.115 1.248) 2.011 12.726 ( -0.413 -0.413 1.071) 1.220 12.850 ( 0.619 0.619 -3.936) 4.033 12.883 ( -2.476 -2.476 -4.924) 6.042 13.617 ( -0.512 -0.512 11.256) 11.279 13.622 ( -0.986 -0.986 11.314) 11.400 13.961 ( 6.346 6.346 10.316) 13.674 14.066 ( 1.312 1.312 11.407) 11.557 14.100 ( 1.312 1.312 10.108) 10.277 14.246 ( -7.589 -7.589 10.708) 15.161 14.447 ( 3.115 3.115 11.585) 12.395 14.509 ( -3.034 -3.034 10.128) 11.000 15.029 ( 1.568 1.568 0.331) 2.243 15.065 ( -1.694 -1.694 -0.073) 2.397 15.172 ( -1.503 -1.503 -1.043) 2.368 15.201 ( -4.231 -4.231 -1.044) 6.075 16.217 ( 2.199 2.199 -7.289) 7.925 16.228 ( 0.931 0.931 -7.669) 7.781 16.417 ( -1.005 -1.005 -6.840) 6.986 16.420 ( -1.501 -1.501 -7.060) 7.372 16.879 ( 7.715 7.715 -6.131) 12.515 16.971 ( 2.245 2.245 -7.543) 8.184 17.082 ( 1.942 1.942 -4.545) 5.310 17.212 ( -7.291 -7.291 -6.347) 12.109 17.968 ( -0.225 -0.225 -0.233) 0.395 17.968 ( -0.268 -0.268 -0.328) 0.501 18.157 ( 0.848 0.848 -5.087) 5.226 18.174 ( -0.846 -0.846 -5.679) 5.804 ======================= Grid point 125 (31/48) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.037 ( -0.000 0.000 4.627) 4.627 2.037 ( 0.000 -0.000 4.627) 4.627 2.171 ( 0.000 0.000 1.658) 1.658 2.206 ( -0.000 -0.000 4.786) 4.786 2.443 ( -0.000 -0.000 3.400) 3.400 2.443 ( 0.000 0.000 3.400) 3.400 2.831 ( -0.000 -0.000 11.063) 11.063 2.831 ( 0.000 0.000 11.063) 11.063 3.083 ( 0.000 -0.000 7.762) 7.762 3.151 ( 0.000 0.000 2.802) 2.802 3.203 ( 0.000 0.000 -4.006) 4.006 3.209 ( 0.000 0.000 5.576) 5.576 3.424 ( -0.000 -0.000 5.370) 5.370 3.508 ( 0.000 0.000 14.335) 14.335 3.508 ( 0.000 0.000 14.335) 14.335 3.651 ( -0.000 -0.000 0.778) 0.778 3.662 ( 0.000 0.000 5.742) 5.742 3.662 ( -0.000 0.000 5.742) 5.742 3.729 ( -0.000 0.000 12.818) 12.818 3.882 ( 0.000 0.000 -2.524) 2.524 3.882 ( 0.000 0.000 -2.524) 2.524 4.009 ( 0.000 0.000 3.072) 3.072 4.254 ( 0.000 0.000 10.227) 10.227 4.454 ( 0.000 0.000 14.538) 14.538 4.485 ( 0.000 -0.000 2.981) 2.981 4.501 ( -0.000 0.000 1.757) 1.757 4.760 ( -0.000 -0.000 -3.536) 3.536 4.760 ( 0.000 0.000 -3.536) 3.536 5.015 ( 0.000 0.000 -1.053) 1.053 5.298 ( 0.000 0.000 0.688) 0.688 5.298 ( 0.000 0.000 0.688) 0.688 5.876 ( 0.000 0.000 0.614) 0.614 5.887 ( -0.000 -0.000 10.987) 10.987 5.887 ( 0.000 -0.000 10.987) 10.987 5.893 ( 0.000 -0.000 13.912) 13.912 6.047 ( 0.000 0.000 7.897) 7.897 7.836 ( 0.000 0.000 9.192) 9.192 7.836 ( 0.000 0.000 9.192) 9.192 8.078 ( 0.000 0.000 13.896) 13.896 8.224 ( 0.000 0.000 9.274) 9.274 8.475 ( 0.000 0.000 2.460) 2.460 8.736 ( 0.000 -0.000 -3.693) 3.693 8.757 ( 0.000 0.000 8.538) 8.538 8.757 ( 0.000 0.000 8.538) 8.538 9.190 ( 0.000 0.000 4.236) 4.236 9.190 ( 0.000 0.000 4.236) 4.236 9.470 ( 0.000 0.000 -0.632) 0.632 9.554 ( 0.000 0.000 1.645) 1.645 9.703 ( 0.000 0.000 7.735) 7.735 9.703 ( 0.000 0.000 7.735) 7.735 10.004 ( 0.000 0.000 8.929) 8.929 10.189 ( 0.000 -0.000 -0.609) 0.609 11.200 ( -0.000 -0.000 5.325) 5.325 11.302 ( 0.000 0.000 0.094) 0.094 11.302 ( 0.000 0.000 0.094) 0.094 11.362 ( 0.000 0.000 3.812) 3.812 12.738 ( 0.000 0.000 6.000) 6.000 12.824 ( 0.000 0.000 5.204) 5.204 12.824 ( -0.000 0.000 5.204) 5.204 12.919 ( 0.000 0.000 -2.699) 2.699 13.866 ( -0.000 0.000 7.534) 7.534 13.866 ( 0.000 0.000 7.534) 7.534 13.917 ( 0.000 0.000 12.702) 12.702 14.236 ( 0.000 0.000 10.229) 10.229 14.236 ( 0.000 0.000 10.229) 10.229 14.438 ( -0.000 0.000 9.712) 9.712 14.711 ( 0.000 -0.000 8.975) 8.975 14.949 ( 0.000 0.000 0.429) 0.429 15.037 ( -0.000 0.000 2.009) 2.009 15.167 ( -0.000 0.000 -4.837) 4.837 15.167 ( 0.000 0.000 -4.837) 4.837 15.374 ( -0.000 0.000 -9.434) 9.434 15.856 ( 0.000 0.000 0.241) 0.241 16.020 ( -0.000 -0.000 -6.612) 6.612 16.397 ( -0.000 -0.000 -2.970) 2.970 16.397 ( 0.000 0.000 -2.970) 2.970 16.666 ( 0.000 0.000 -5.557) 5.557 16.666 ( -0.000 0.000 -5.557) 5.557 16.680 ( -0.000 0.000 0.632) 0.632 17.371 ( 0.000 0.000 -10.077) 10.077 17.927 ( -0.000 0.000 -4.560) 4.560 17.927 ( -0.000 0.000 -4.560) 4.560 17.986 ( -0.000 0.000 -6.603) 6.603 18.050 ( 0.000 0.000 -11.292) 11.292 ======================= Grid point 126 (32/48) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.045 ( 0.765 0.000 3.752) 3.830 2.046 ( 0.837 0.000 3.506) 3.605 2.190 ( 1.858 0.000 2.872) 3.420 2.222 ( 1.443 0.000 4.734) 4.949 2.427 ( -1.479 0.000 4.440) 4.680 2.433 ( -1.115 0.000 3.484) 3.658 2.801 ( -2.305 0.000 9.942) 10.206 2.812 ( -1.800 0.000 9.671) 9.837 3.085 ( 0.434 0.000 8.201) 8.212 3.182 ( -1.055 0.000 4.244) 4.373 3.208 ( 0.699 0.000 -1.489) 1.645 3.218 ( 4.276 0.000 5.754) 7.168 3.439 ( -1.594 0.000 10.105) 10.230 3.474 ( 0.667 0.000 9.250) 9.274 3.511 ( -0.217 0.000 14.080) 14.082 3.648 ( -0.285 0.000 2.032) 2.052 3.660 ( 0.381 0.000 5.446) 5.459 3.673 ( 0.533 0.000 3.562) 3.602 3.756 ( 1.698 0.000 7.066) 7.267 3.850 ( -2.250 0.000 0.694) 2.355 3.937 ( 4.908 0.000 2.828) 5.664 4.016 ( 0.433 0.000 1.825) 1.875 4.234 ( -1.950 0.000 10.087) 10.273 4.360 ( -7.698 0.000 9.843) 12.496 4.488 ( 0.691 0.000 3.256) 3.328 4.521 ( 1.795 0.000 0.905) 2.010 4.747 ( -1.115 0.000 -2.649) 2.874 4.820 ( 2.640 0.000 -2.166) 3.415 5.010 ( 1.550 0.000 1.813) 2.385 5.291 ( -1.065 0.000 1.274) 1.661 5.364 ( 6.058 0.000 0.259) 6.063 5.783 ( -6.165 0.000 5.354) 8.165 5.877 ( -1.102 0.000 11.476) 11.529 5.879 ( -0.776 0.000 11.019) 11.047 5.943 ( 2.218 0.000 7.865) 8.172 6.037 ( -1.037 0.000 7.839) 7.908 7.847 ( 1.053 0.000 9.438) 9.497 7.849 ( 1.165 0.000 9.342) 9.415 8.088 ( 0.944 0.000 13.660) 13.693 8.207 ( -1.766 0.000 9.990) 10.145 8.501 ( 2.590 0.000 2.533) 3.623 8.691 ( -2.628 0.000 2.527) 3.646 8.772 ( 1.462 0.000 7.911) 8.045 8.800 ( 2.180 0.000 2.477) 3.300 9.194 ( 0.624 0.000 3.449) 3.505 9.204 ( 1.439 0.000 4.013) 4.263 9.434 ( -3.344 0.000 -0.564) 3.392 9.491 ( -5.144 0.000 3.284) 6.103 9.723 ( 1.849 0.000 7.892) 8.106 9.748 ( 3.106 0.000 6.490) 7.195 10.002 ( 0.110 0.000 7.741) 7.742 10.162 ( -2.635 0.000 -0.301) 2.652 11.210 ( 0.975 0.000 4.907) 5.003 11.292 ( -0.968 0.000 1.376) 1.682 11.319 ( 1.543 0.000 0.143) 1.550 11.368 ( 0.427 0.000 2.418) 2.456 12.745 ( 0.745 0.000 6.258) 6.302 12.816 ( -0.842 0.000 5.611) 5.674 12.833 ( 0.883 0.000 4.598) 4.683 12.909 ( -0.959 0.000 -1.742) 1.988 13.862 ( -0.322 0.000 7.553) 7.560 13.880 ( 0.644 0.000 8.443) 8.467 13.915 ( 0.598 0.000 10.551) 10.568 14.172 ( -5.287 0.000 9.323) 10.718 14.286 ( 5.253 0.000 9.662) 10.997 14.487 ( 3.867 0.000 10.174) 10.884 14.688 ( -2.213 0.000 9.102) 9.367 14.916 ( -10.992 0.000 1.745) 11.130 14.966 ( 1.696 0.000 0.553) 1.784 15.143 ( -2.406 0.000 -2.021) 3.142 15.186 ( 1.740 0.000 -4.742) 5.051 15.340 ( -2.985 0.000 -7.972) 8.513 15.923 ( 5.420 0.000 -1.495) 5.622 16.029 ( 0.823 0.000 -6.236) 6.290 16.396 ( -0.083 0.000 -3.100) 3.101 16.420 ( 1.347 0.000 -4.472) 4.670 16.563 ( -3.245 0.000 -1.360) 3.519 16.654 ( -1.231 0.000 -5.320) 5.461 16.840 ( 9.581 0.000 -3.914) 10.350 17.329 ( -4.274 0.000 -9.588) 10.497 17.927 ( -0.001 0.000 -4.523) 4.523 17.927 ( 0.039 0.000 -4.480) 4.481 17.992 ( 0.639 0.000 -6.993) 7.022 18.045 ( -0.513 0.000 -10.730) 10.743 ======================= Grid point 127 (33/48) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.061 ( 0.595 0.000 2.167) 2.247 2.062 ( 0.526 0.000 1.872) 1.945 2.233 ( 2.080 0.000 4.524) 4.979 2.248 ( 0.713 0.000 4.573) 4.628 2.398 ( -1.015 0.000 5.717) 5.807 2.404 ( -1.436 0.000 4.459) 4.684 2.767 ( -0.811 0.000 8.942) 8.979 2.775 ( -1.506 0.000 8.582) 8.713 3.104 ( 1.477 0.000 6.500) 6.666 3.141 ( -2.300 0.000 4.678) 5.212 3.239 ( 2.577 0.000 4.176) 4.907 3.286 ( -0.374 0.000 7.253) 7.263 3.406 ( 2.121 0.000 12.093) 12.277 3.479 ( -3.302 0.000 12.793) 13.212 3.544 ( 4.429 0.000 5.329) 6.929 3.621 ( -3.000 0.000 4.492) 5.402 3.670 ( 0.418 0.000 3.059) 3.088 3.673 ( -0.050 0.000 1.062) 1.063 3.788 ( 1.788 0.000 5.007) 5.317 3.820 ( -1.258 0.000 4.576) 4.746 4.029 ( 3.304 0.000 5.131) 6.103 4.033 ( 1.570 0.000 1.857) 2.431 4.191 ( -1.807 0.000 9.708) 9.875 4.219 ( -5.514 0.000 7.780) 9.536 4.515 ( 1.993 0.000 1.571) 2.537 4.545 ( -0.239 0.000 0.015) 0.240 4.741 ( 1.393 0.000 -1.245) 1.869 4.798 ( -3.455 0.000 -1.902) 3.944 5.112 ( 7.228 0.000 4.344) 8.433 5.237 ( -4.865 0.000 3.091) 5.764 5.503 ( 7.737 0.000 0.643) 7.764 5.651 ( -7.300 0.000 2.818) 7.826 5.858 ( -0.512 0.000 11.672) 11.683 5.862 ( -0.784 0.000 11.286) 11.313 5.979 ( 1.685 0.000 7.634) 7.817 6.011 ( -1.552 0.000 7.713) 7.867 7.868 ( 0.809 0.000 9.820) 9.853 7.870 ( 0.681 0.000 9.720) 9.744 8.115 ( 1.921 0.000 12.771) 12.915 8.161 ( -2.661 0.000 11.406) 11.713 8.567 ( 3.814 0.000 2.905) 4.794 8.637 ( -3.189 0.000 3.299) 4.588 8.806 ( 1.649 0.000 6.013) 6.235 8.823 ( 0.083 0.000 3.298) 3.299 9.221 ( 2.100 0.000 1.271) 2.455 9.238 ( 1.329 0.000 2.509) 2.840 9.366 ( -2.454 0.000 1.195) 2.730 9.391 ( -4.369 0.000 4.078) 5.977 9.764 ( 2.013 0.000 8.020) 8.269 9.785 ( 0.274 0.000 7.250) 7.255 10.025 ( 2.608 0.000 4.093) 4.853 10.095 ( -3.983 0.000 0.991) 4.104 11.236 ( 1.580 0.000 4.025) 4.324 11.267 ( -1.555 0.000 2.950) 3.334 11.352 ( 1.542 0.000 0.242) 1.561 11.371 ( -0.345 0.000 0.819) 0.889 12.766 ( 1.335 0.000 6.612) 6.745 12.794 ( -1.401 0.000 6.363) 6.515 12.856 ( 1.409 0.000 2.900) 3.224 12.885 ( -1.441 0.000 0.510) 1.529 13.859 ( 0.100 0.000 7.923) 7.923 13.869 ( -0.946 0.000 9.037) 9.086 13.968 ( 4.175 0.000 7.905) 8.940 14.063 ( -5.508 0.000 8.252) 9.921 14.437 ( 9.957 0.000 7.889) 12.704 14.558 ( 2.833 0.000 10.176) 10.563 14.634 ( -2.999 0.000 9.294) 9.766 14.676 ( -12.147 0.000 4.460) 12.940 15.013 ( 3.077 0.000 0.498) 3.117 15.081 ( -3.692 0.000 -0.388) 3.712 15.228 ( 2.466 0.000 -4.830) 5.423 15.280 ( -2.923 0.000 -5.753) 6.453 16.014 ( 3.197 0.000 -3.580) 4.800 16.041 ( 0.054 0.000 -5.161) 5.161 16.397 ( 0.308 0.000 -3.617) 3.630 16.414 ( -1.331 0.000 -4.689) 4.874 16.565 ( 2.522 0.000 -2.544) 3.582 16.618 ( -2.458 0.000 -4.458) 5.091 17.033 ( 9.920 0.000 -6.126) 11.659 17.210 ( -7.902 0.000 -8.192) 11.382 17.927 ( 0.034 0.000 -4.437) 4.438 17.928 ( -0.015 0.000 -4.398) 4.398 18.009 ( 1.064 0.000 -8.013) 8.084 18.030 ( -0.982 0.000 -9.409) 9.460 ======================= Grid point 131 (34/48) ======================= q-point: ( 0.20 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.048 ( 0.562 0.562 3.220) 3.317 2.059 ( 0.888 0.888 2.314) 2.632 2.204 ( 1.543 1.543 3.694) 4.290 2.242 ( 1.641 1.641 4.751) 5.288 2.402 ( -1.450 -1.450 5.239) 5.626 2.439 ( -0.355 -0.355 3.186) 3.225 2.784 ( -1.761 -1.761 8.093) 8.468 2.788 ( -1.825 -1.825 9.808) 10.142 3.076 ( -0.482 -0.482 9.636) 9.660 3.175 ( -1.785 -1.785 6.194) 6.689 3.222 ( 1.689 1.689 -0.388) 2.420 3.256 ( 4.140 4.140 5.946) 8.345 3.447 ( -1.410 -1.410 13.629) 13.774 3.481 ( 1.803 1.803 5.930) 6.455 3.497 ( -0.561 -0.561 13.515) 13.538 3.654 ( 0.749 0.749 2.437) 2.657 3.674 ( 0.968 0.968 3.921) 4.153 3.679 ( 0.418 0.418 3.372) 3.423 3.742 ( -0.517 -0.517 4.695) 4.752 3.866 ( -2.010 -2.010 5.258) 5.978 3.907 ( 1.423 1.423 -0.903) 2.206 4.065 ( 3.318 3.318 4.164) 6.274 4.197 ( -3.474 -3.474 9.472) 10.670 4.327 ( -3.634 -3.634 8.886) 10.265 4.473 ( 0.369 0.369 2.350) 2.407 4.544 ( 1.720 1.720 0.446) 2.473 4.744 ( -1.110 -1.110 -1.972) 2.521 4.810 ( -1.457 -1.457 -1.862) 2.778 5.041 ( 3.988 3.988 3.681) 6.735 5.346 ( 1.669 1.669 -0.202) 2.369 5.355 ( 2.044 2.044 2.490) 3.815 5.735 ( -4.960 -4.960 4.520) 8.345 5.840 ( -0.652 -0.652 12.843) 12.876 5.913 ( -0.179 -0.179 9.932) 9.935 5.942 ( 0.780 0.780 7.270) 7.353 6.027 ( -1.000 -1.000 7.708) 7.836 7.860 ( 1.149 1.149 9.504) 9.642 7.862 ( 1.206 1.206 9.797) 9.944 8.096 ( 0.787 0.787 13.466) 13.512 8.194 ( -1.367 -1.367 10.556) 10.731 8.518 ( 1.734 1.734 2.636) 3.601 8.661 ( -2.248 -2.248 3.888) 5.022 8.799 ( 1.879 1.879 6.674) 7.184 8.819 ( 1.665 1.665 1.770) 2.946 9.188 ( 0.053 0.053 2.686) 2.688 9.222 ( 1.290 1.290 3.730) 4.152 9.397 ( -3.234 -3.234 0.127) 4.575 9.464 ( -2.916 -2.916 3.252) 5.252 9.716 ( 0.593 0.593 7.796) 7.841 9.779 ( 1.424 1.424 6.933) 7.220 10.008 ( 0.872 0.872 6.270) 6.391 10.147 ( -1.527 -1.527 -0.051) 2.161 11.218 ( 0.819 0.819 4.490) 4.637 11.284 ( -0.714 -0.714 1.920) 2.169 11.333 ( 1.225 1.225 0.213) 1.746 11.371 ( 0.236 0.236 1.838) 1.868 12.752 ( 0.684 0.684 6.421) 6.494 12.813 ( -0.505 -0.505 5.435) 5.481 12.836 ( 0.473 0.473 4.714) 4.761 12.900 ( -0.884 -0.884 -0.853) 1.513 13.837 ( -1.133 -1.133 7.672) 7.838 13.887 ( -1.872 -1.872 10.413) 10.745 13.935 ( 3.489 3.489 7.248) 8.768 14.217 ( 0.295 0.295 9.372) 9.381 14.239 ( 0.247 0.247 8.526) 8.533 14.529 ( 3.371 3.371 10.229) 11.286 14.658 ( -3.114 -3.114 9.003) 10.022 14.842 ( -7.203 -7.203 2.254) 10.433 14.979 ( 1.402 1.402 0.605) 2.073 15.140 ( -1.643 -1.643 -1.029) 2.542 15.163 ( -0.216 -0.216 -3.886) 3.898 15.304 ( -3.145 -3.145 -6.417) 7.808 15.974 ( 4.247 4.247 -2.814) 6.633 16.045 ( 1.466 1.466 -5.656) 6.024 16.375 ( -1.247 -1.247 -3.199) 3.652 16.414 ( -2.329 -2.329 -5.044) 6.024 16.554 ( 2.402 2.402 -1.931) 3.908 16.723 ( 2.609 2.609 -6.269) 7.274 16.869 ( 4.388 4.388 -3.576) 7.163 17.290 ( -4.049 -4.049 -9.159) 10.801 17.924 ( -0.123 -0.123 -4.540) 4.543 17.928 ( -0.067 -0.067 -4.348) 4.349 17.998 ( 0.618 0.618 -7.304) 7.356 18.042 ( -0.282 -0.282 -10.189) 10.197 ======================= Grid point 132 (35/48) ======================= q-point: ( 0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 188 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.063 ( 0.774 0.319 1.833) 2.015 2.071 ( 0.132 0.562 1.072) 1.217 2.244 ( 2.112 1.348 4.826) 5.437 2.266 ( 0.226 1.574 4.922) 5.173 2.387 ( 0.399 -0.430 5.374) 5.406 2.416 ( -1.864 0.313 3.772) 4.219 2.752 ( -0.931 -1.303 8.149) 8.305 2.756 ( -1.228 -1.622 8.356) 8.600 3.083 ( 1.411 -1.795 9.477) 9.748 3.126 ( -2.764 -1.846 7.441) 8.150 3.271 ( 3.228 3.194 4.236) 6.210 3.322 ( 0.023 3.637 6.804) 7.715 3.414 ( 0.935 0.433 12.892) 12.933 3.466 ( -2.418 -0.379 12.196) 12.440 3.554 ( 4.338 0.289 5.560) 7.058 3.636 ( -3.495 1.228 3.821) 5.322 3.683 ( 0.841 1.119 1.818) 2.294 3.691 ( 0.252 1.453 2.193) 2.642 3.759 ( 2.083 -2.362 4.248) 5.288 3.808 ( -2.808 -2.018 4.462) 5.645 3.976 ( 4.756 -1.112 2.168) 5.343 4.076 ( -4.369 0.399 5.012) 6.661 4.164 ( 2.673 -0.687 7.683) 8.164 4.241 ( -4.572 0.493 7.607) 8.889 4.514 ( 3.258 0.668 1.560) 3.674 4.564 ( -0.691 1.325 0.166) 1.503 4.721 ( 0.101 -1.797 -0.668) 1.920 4.761 ( -3.085 -3.280 -1.118) 4.640 5.158 ( 7.127 4.429 4.723) 9.629 5.284 ( -5.238 4.448 3.219) 7.588 5.477 ( 7.081 -2.864 2.097) 7.921 5.614 ( -6.932 -3.742 3.713) 8.709 5.848 ( 1.309 0.175 10.991) 11.070 5.883 ( -2.072 1.080 9.511) 9.794 5.970 ( 1.635 -0.870 7.440) 7.667 6.001 ( -1.545 -0.956 7.483) 7.701 7.883 ( 0.860 1.326 10.081) 10.204 7.884 ( 0.749 1.322 10.186) 10.299 8.118 ( 1.584 0.269 12.742) 12.843 8.157 ( -2.221 -0.525 11.668) 11.889 8.564 ( 2.733 -0.120 3.154) 4.175 8.616 ( -2.482 -1.650 3.947) 4.946 8.832 ( 1.355 2.182 4.866) 5.503 8.843 ( 0.428 1.718 2.776) 3.292 9.206 ( 1.840 -0.946 0.880) 2.248 9.239 ( -0.410 -0.449 1.400) 1.526 9.347 ( -0.488 -1.147 2.643) 2.922 9.391 ( -3.923 -0.584 3.752) 5.460 9.746 ( 2.063 -1.058 7.856) 8.191 9.781 ( -1.161 -0.829 7.705) 7.836 10.044 ( 2.805 1.789 3.113) 4.557 10.103 ( -2.901 0.614 0.923) 3.106 11.240 ( 1.319 0.405 3.656) 3.908 11.265 ( -1.214 -0.173 2.813) 3.069 11.358 ( 1.135 0.562 0.443) 1.341 11.372 ( -0.257 0.130 0.897) 0.942 12.771 ( 1.207 0.492 6.563) 6.692 12.795 ( -1.206 0.141 6.106) 6.225 12.853 ( 1.165 -0.282 3.427) 3.631 12.878 ( -1.300 -0.675 1.237) 1.917 13.827 ( 0.228 -1.990 7.830) 8.082 13.847 ( -1.765 -2.161 8.740) 9.175 14.019 ( 4.945 4.629 7.280) 9.944 14.122 ( -5.559 5.433 7.914) 11.093 14.373 ( 9.069 -5.314 7.620) 12.982 14.550 ( -7.536 -5.064 7.747) 11.935 14.602 ( 3.267 1.483 9.084) 9.767 14.692 ( -6.406 0.046 6.166) 8.892 15.020 ( 2.705 0.693 0.600) 2.856 15.081 ( -3.449 -0.029 -0.061) 3.450 15.191 ( 2.215 -2.959 -3.204) 4.891 15.241 ( -2.990 -3.334 -4.028) 6.023 16.048 ( 2.738 2.929 -4.255) 5.846 16.070 ( 0.479 2.579 -4.596) 5.292 16.356 ( -0.562 -2.925 -3.707) 4.755 16.365 ( -1.752 -3.860 -4.433) 6.134 16.633 ( 4.610 6.027 -4.080) 8.615 16.710 ( -2.945 7.140 -5.545) 9.508 17.013 ( 8.888 -1.925 -5.748) 10.758 17.176 ( -7.456 -3.381 -7.864) 11.351 17.923 ( 0.029 -0.268 -4.428) 4.436 17.925 ( -0.153 -0.257 -4.323) 4.333 18.015 ( 0.983 0.490 -8.014) 8.089 18.032 ( -0.767 0.158 -9.056) 9.090 ======================= Grid point 137 (36/48) ======================= q-point: ( 0.40 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.070 ( 0.375 0.375 1.225) 1.334 2.076 ( -0.097 -0.097 0.676) 0.690 2.280 ( 1.945 1.945 5.113) 5.806 2.296 ( 0.764 0.764 5.183) 5.295 2.386 ( 0.533 0.533 3.974) 4.045 2.408 ( -1.143 -1.143 2.962) 3.374 2.729 ( -0.824 -0.824 8.011) 8.095 2.729 ( -0.809 -0.809 7.363) 7.452 3.057 ( -0.301 -0.301 11.990) 11.998 3.079 ( -2.341 -2.341 10.774) 11.271 3.345 ( 3.829 3.829 9.131) 10.616 3.400 ( -0.704 -0.704 15.447) 15.479 3.408 ( 3.238 3.238 6.249) 7.747 3.465 ( -1.118 -1.118 10.014) 10.138 3.569 ( 2.499 2.499 2.308) 4.221 3.639 ( -2.617 -2.617 0.768) 3.779 3.686 ( 0.125 0.125 6.359) 6.361 3.707 ( -0.604 -0.604 3.892) 3.984 3.737 ( 0.671 0.671 1.566) 1.831 3.757 ( -1.898 -1.898 2.454) 3.636 3.996 ( 2.576 2.576 2.849) 4.625 4.050 ( -2.461 -2.461 4.985) 6.080 4.180 ( 1.913 1.913 5.578) 6.199 4.223 ( -2.053 -2.053 6.285) 6.923 4.548 ( 2.457 2.457 1.292) 3.707 4.580 ( -0.135 -0.135 0.410) 0.453 4.686 ( -1.238 -1.238 0.231) 1.766 4.698 ( -2.439 -2.439 0.178) 3.453 5.268 ( 6.483 6.483 5.290) 10.585 5.390 ( 0.538 0.538 -0.389) 0.855 5.392 ( -0.046 -0.046 8.961) 8.961 5.515 ( -6.148 -6.148 4.676) 9.872 5.867 ( 1.601 1.601 8.574) 8.868 5.893 ( -0.487 -0.487 7.769) 7.799 5.958 ( 0.170 0.170 7.383) 7.387 5.977 ( -1.383 -1.383 7.232) 7.492 7.909 ( 0.985 0.985 10.745) 10.835 7.910 ( 0.901 0.901 10.860) 10.934 8.125 ( 0.508 0.508 12.504) 12.524 8.141 ( -1.020 -1.020 12.119) 12.205 8.568 ( 0.613 0.613 3.634) 3.736 8.587 ( -1.245 -1.245 4.102) 4.464 8.869 ( 1.239 1.239 3.409) 3.833 8.873 ( 0.895 0.895 2.562) 2.858 9.198 ( 0.331 0.331 -0.338) 0.577 9.218 ( -1.410 -1.410 -0.424) 2.039 9.341 ( 0.639 0.639 4.352) 4.445 9.366 ( -1.670 -1.670 4.314) 4.918 9.739 ( 0.398 0.398 7.882) 7.903 9.757 ( -1.329 -1.329 7.889) 8.110 10.083 ( 1.828 1.828 1.641) 3.062 10.106 ( -0.496 -0.496 0.915) 1.153 11.250 ( 0.592 0.592 3.000) 3.115 11.260 ( -0.398 -0.398 2.693) 2.751 11.369 ( 0.444 0.444 0.795) 1.013 11.374 ( -0.049 -0.049 0.946) 0.949 12.784 ( 0.753 0.753 6.276) 6.366 12.795 ( -0.296 -0.296 5.848) 5.863 12.851 ( 0.200 0.200 3.921) 3.931 12.862 ( -0.844 -0.844 2.832) 3.073 13.800 ( -0.565 -0.565 7.673) 7.715 13.809 ( -1.401 -1.401 8.004) 8.246 14.128 ( 6.339 6.339 6.759) 11.227 14.254 ( 0.911 0.911 7.864) 7.969 14.256 ( 0.475 0.475 6.010) 6.047 14.415 ( -8.080 -8.080 6.543) 13.168 14.639 ( 1.788 1.788 8.317) 8.693 14.673 ( -1.670 -1.670 7.060) 7.444 15.040 ( 1.420 1.420 0.628) 2.104 15.070 ( -1.324 -1.324 0.461) 1.929 15.153 ( -0.202 -0.202 -0.992) 1.032 15.179 ( -2.548 -2.548 -1.217) 3.804 16.104 ( 2.355 2.355 -4.357) 5.484 16.116 ( 1.387 1.387 -3.840) 4.312 16.303 ( -1.866 -1.866 -4.814) 5.490 16.306 ( -1.867 -1.867 -4.346) 5.085 16.758 ( 6.061 6.061 -6.150) 10.550 16.820 ( 1.697 1.697 -7.775) 8.137 16.990 ( 1.667 1.667 -4.726) 5.281 17.084 ( -5.822 -5.822 -6.673) 10.598 17.919 ( -0.090 -0.090 -4.305) 4.307 17.920 ( -0.184 -0.184 -4.257) 4.265 18.025 ( 0.535 0.535 -8.093) 8.128 18.033 ( -0.183 -0.183 -8.461) 8.465 ======================= Grid point 150 (37/48) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.084 ( -0.000 -0.000 0.955) 0.955 2.084 ( -0.000 0.000 0.955) 0.955 2.235 ( 0.000 0.000 4.284) 4.284 2.291 ( 0.000 0.000 3.669) 3.669 2.506 ( 0.000 0.000 2.726) 2.726 2.506 ( 0.000 0.000 2.726) 2.726 3.019 ( 0.000 0.000 7.845) 7.845 3.019 ( 0.000 0.000 7.845) 7.845 3.130 ( -0.000 -0.000 -3.251) 3.251 3.148 ( -0.000 -0.000 -2.188) 2.188 3.197 ( -0.000 0.000 4.291) 4.291 3.278 ( -0.000 -0.000 1.827) 1.827 3.505 ( 0.000 0.000 3.338) 3.338 3.644 ( 0.000 0.000 -1.227) 1.227 3.715 ( 0.000 0.000 2.575) 2.575 3.715 ( 0.000 0.000 2.575) 2.575 3.728 ( 0.000 0.000 3.553) 3.553 3.728 ( 0.000 0.000 3.553) 3.553 3.922 ( 0.000 0.000 7.910) 7.910 3.922 ( 0.000 0.000 7.910) 7.910 3.952 ( 0.000 0.000 9.800) 9.800 4.083 ( -0.000 0.000 3.892) 3.892 4.446 ( 0.000 0.000 9.340) 9.340 4.507 ( -0.000 0.000 -0.130) 0.130 4.514 ( -0.000 -0.000 -0.257) 0.257 4.659 ( -0.000 0.000 -5.868) 5.868 4.659 ( -0.000 0.000 -5.868) 5.868 4.738 ( 0.000 0.000 10.349) 10.349 5.007 ( 0.000 0.000 3.839) 3.839 5.293 ( 0.000 -0.000 -1.085) 1.085 5.293 ( 0.000 0.000 -1.085) 1.085 5.800 ( -0.000 -0.000 -8.204) 8.204 6.076 ( 0.000 0.000 7.870) 7.870 6.076 ( 0.000 -0.000 7.870) 7.870 6.105 ( 0.000 -0.000 7.947) 7.947 6.177 ( -0.000 -0.000 4.846) 4.846 8.009 ( 0.000 0.000 8.034) 8.034 8.009 ( 0.000 0.000 8.034) 8.034 8.370 ( 0.000 0.000 15.162) 15.162 8.432 ( 0.000 0.000 11.408) 11.408 8.538 ( 0.000 0.000 3.610) 3.610 8.684 ( 0.000 0.000 -1.901) 1.901 8.922 ( 0.000 0.000 7.872) 7.872 8.922 ( 0.000 0.000 7.872) 7.872 9.263 ( -0.000 -0.000 2.967) 2.967 9.263 ( 0.000 0.000 2.967) 2.967 9.460 ( -0.000 0.000 -0.362) 0.362 9.572 ( -0.000 -0.000 -0.402) 0.402 9.768 ( 0.000 0.000 -0.193) 0.193 9.768 ( -0.000 -0.000 -0.193) 0.193 10.051 ( 0.000 0.000 -2.607) 2.607 10.111 ( 0.000 -0.000 -6.144) 6.144 11.301 ( 0.000 0.000 4.848) 4.848 11.313 ( 0.000 0.000 0.773) 0.773 11.313 ( -0.000 0.000 0.773) 0.773 11.419 ( 0.000 0.000 1.737) 1.737 12.885 ( 0.000 0.000 7.804) 7.804 12.941 ( 0.000 0.000 3.806) 3.806 12.946 ( -0.000 0.000 6.385) 6.385 12.946 ( 0.000 0.000 6.385) 6.385 13.979 ( 0.000 0.000 4.156) 4.156 13.979 ( 0.000 0.000 4.156) 4.156 14.171 ( 0.000 0.000 13.376) 13.376 14.410 ( 0.000 0.000 7.754) 7.754 14.410 ( 0.000 0.000 7.754) 7.754 14.587 ( -0.000 -0.000 5.269) 5.269 14.864 ( 0.000 0.000 6.762) 6.762 14.951 ( 0.000 0.000 -0.242) 0.242 15.060 ( 0.000 0.000 0.158) 0.158 15.073 ( 0.000 0.000 -4.746) 4.746 15.073 ( -0.000 -0.000 -4.746) 4.746 15.170 ( -0.000 0.000 -11.000) 11.000 15.868 ( 0.000 0.000 0.952) 0.952 15.926 ( 0.000 0.000 -3.001) 3.001 16.356 ( 0.000 0.000 -1.317) 1.317 16.356 ( 0.000 0.000 -1.317) 1.317 16.569 ( -0.000 0.000 -4.226) 4.226 16.569 ( -0.000 -0.000 -4.226) 4.226 16.720 ( 0.000 0.000 3.592) 3.592 17.170 ( -0.000 0.000 -10.393) 10.393 17.823 ( -0.000 0.000 -5.448) 5.448 17.823 ( 0.000 0.000 -5.448) 5.448 17.840 ( 0.000 0.000 -9.508) 9.508 17.841 ( 0.000 0.000 -7.607) 7.607 ======================= Grid point 151 (38/48) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( -0.200 0.000 0.725) 0.753 2.083 ( -0.100 0.000 0.722) 0.728 2.264 ( 2.651 0.000 4.220) 4.984 2.305 ( 1.239 0.000 3.526) 3.737 2.497 ( -0.830 0.000 2.850) 2.968 2.501 ( -0.500 0.000 2.944) 2.986 2.953 ( -3.886 0.000 5.288) 6.562 2.956 ( -3.972 0.000 4.679) 6.137 3.162 ( 0.349 0.000 0.656) 0.743 3.214 ( 0.788 0.000 -0.135) 0.799 3.241 ( 5.362 0.000 4.668) 7.109 3.300 ( 5.276 0.000 3.031) 6.085 3.534 ( 2.698 0.000 3.149) 4.147 3.655 ( 0.896 0.000 -0.515) 1.033 3.694 ( -3.242 0.000 8.463) 9.062 3.711 ( -1.752 0.000 1.389) 2.236 3.719 ( 0.080 0.000 4.949) 4.949 3.730 ( 0.359 0.000 1.588) 1.628 3.836 ( -2.089 0.000 4.454) 4.919 3.934 ( 0.643 0.000 7.564) 7.591 4.073 ( -0.405 0.000 3.720) 3.742 4.073 ( 6.363 0.000 8.641) 10.731 4.419 ( -2.532 0.000 8.551) 8.918 4.473 ( -4.746 0.000 0.864) 4.824 4.516 ( 0.386 0.000 -0.957) 1.032 4.553 ( -4.478 0.000 2.306) 5.037 4.667 ( 0.751 0.000 -4.492) 4.554 4.787 ( 0.191 0.000 -1.063) 1.080 5.058 ( 5.512 0.000 5.966) 8.123 5.297 ( 0.063 0.000 -0.433) 0.437 5.351 ( 5.546 0.000 -1.584) 5.768 5.757 ( -4.390 0.000 -6.639) 7.959 6.069 ( -0.662 0.000 7.912) 7.939 6.073 ( -0.481 0.000 7.937) 7.951 6.100 ( -0.171 0.000 7.079) 7.081 6.165 ( -1.125 0.000 4.845) 4.974 8.024 ( 1.402 0.000 8.162) 8.281 8.025 ( 1.424 0.000 8.110) 8.234 8.370 ( 0.000 0.000 14.506) 14.506 8.422 ( -1.147 0.000 11.389) 11.447 8.565 ( 2.690 0.000 3.608) 4.500 8.691 ( 0.587 0.000 -0.983) 1.145 8.913 ( -0.679 0.000 7.071) 7.104 8.924 ( 0.156 0.000 7.226) 7.227 9.260 ( -0.204 0.000 2.892) 2.899 9.270 ( 0.680 0.000 2.559) 2.648 9.429 ( -2.643 0.000 0.020) 2.643 9.526 ( -4.009 0.000 0.168) 4.013 9.791 ( 2.045 0.000 -0.090) 2.047 9.800 ( 2.632 0.000 -0.478) 2.675 10.036 ( -1.347 0.000 -2.931) 3.226 10.090 ( -2.090 0.000 -5.987) 6.341 11.304 ( 0.336 0.000 4.491) 4.503 11.316 ( 0.264 0.000 1.096) 1.127 11.328 ( 1.360 0.000 0.629) 1.498 11.411 ( -0.805 0.000 1.498) 1.701 12.894 ( 0.884 0.000 7.820) 7.870 12.943 ( -0.065 0.000 5.443) 5.443 12.947 ( 0.198 0.000 5.455) 5.459 12.949 ( 0.291 0.000 6.316) 6.323 13.978 ( 0.003 0.000 4.410) 4.410 13.997 ( 1.708 0.000 4.034) 4.380 14.130 ( -3.376 0.000 10.944) 11.453 14.321 ( -6.834 0.000 5.945) 9.058 14.455 ( 4.281 0.000 7.953) 9.032 14.653 ( 4.573 0.000 6.711) 8.121 14.843 ( -2.155 0.000 6.781) 7.115 14.923 ( -9.124 0.000 -0.802) 9.160 14.972 ( 2.140 0.000 0.093) 2.142 15.091 ( 1.585 0.000 -4.949) 5.197 15.097 ( -1.172 0.000 -3.648) 3.832 15.176 ( 0.263 0.000 -7.704) 7.709 15.908 ( 3.476 0.000 -0.062) 3.477 15.942 ( 1.494 0.000 -2.698) 3.084 16.352 ( -0.413 0.000 -1.494) 1.550 16.355 ( -0.313 0.000 -2.091) 2.114 16.540 ( -1.499 0.000 -1.267) 1.963 16.564 ( -0.490 0.000 -3.752) 3.784 16.793 ( 6.085 0.000 -0.410) 6.098 17.139 ( -3.160 0.000 -9.744) 10.243 17.823 ( -0.021 0.000 -5.763) 5.763 17.825 ( 0.104 0.000 -5.461) 5.462 17.843 ( 0.158 0.000 -7.679) 7.680 17.844 ( 0.334 0.000 -8.920) 8.926 ======================= Grid point 152 (39/48) ======================= q-point: ( 0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.079 ( 0.033 0.000 0.312) 0.314 2.081 ( -0.090 0.000 0.323) 0.335 2.316 ( 2.050 0.000 3.730) 4.256 2.327 ( 0.701 0.000 3.354) 3.427 2.481 ( -0.430 0.000 3.296) 3.324 2.487 ( -0.798 0.000 3.378) 3.471 2.900 ( -1.423 0.000 4.781) 4.988 2.901 ( -1.515 0.000 4.361) 4.616 3.163 ( 0.336 0.000 1.129) 1.178 3.185 ( -1.888 0.000 0.621) 1.988 3.361 ( 6.200 0.000 6.789) 9.194 3.419 ( 3.041 0.000 5.554) 6.332 3.577 ( 1.060 0.000 4.798) 4.914 3.637 ( 0.491 0.000 5.696) 5.717 3.646 ( -4.278 0.000 4.754) 6.395 3.666 ( -0.827 0.000 0.158) 0.842 3.721 ( 0.328 0.000 3.683) 3.698 3.731 ( -0.370 0.000 2.762) 2.787 3.851 ( 2.620 0.000 1.577) 3.058 3.911 ( -2.943 0.000 3.406) 4.502 4.107 ( 3.936 0.000 6.036) 7.206 4.158 ( 1.056 0.000 7.399) 7.474 4.360 ( -3.824 0.000 5.341) 6.569 4.364 ( -2.631 0.000 7.298) 7.758 4.520 ( -0.208 0.000 -0.027) 0.209 4.522 ( -0.021 0.000 -1.297) 1.297 4.694 ( 2.213 0.000 -3.020) 3.744 4.749 ( -3.075 0.000 -2.903) 4.229 5.184 ( 6.313 0.000 4.544) 7.778 5.275 ( -2.765 0.000 1.632) 3.211 5.486 ( 7.858 0.000 -2.527) 8.254 5.639 ( -7.410 0.000 -4.063) 8.451 6.056 ( -0.427 0.000 8.103) 8.114 6.059 ( -0.640 0.000 8.313) 8.337 6.110 ( 1.118 0.000 5.452) 5.565 6.138 ( -1.578 0.000 4.919) 5.166 8.051 ( 1.000 0.000 8.383) 8.443 8.052 ( 0.975 0.000 8.318) 8.375 8.372 ( 0.425 0.000 12.879) 12.886 8.392 ( -1.568 0.000 11.642) 11.747 8.632 ( 3.795 0.000 3.442) 5.123 8.688 ( -1.465 0.000 1.729) 2.266 8.908 ( 0.378 0.000 5.278) 5.292 8.921 ( -0.578 0.000 5.625) 5.655 9.261 ( 0.543 0.000 2.334) 2.396 9.277 ( -0.465 0.000 1.655) 1.719 9.395 ( 0.246 0.000 1.290) 1.313 9.443 ( -3.993 0.000 1.107) 4.143 9.833 ( 1.908 0.000 0.048) 1.908 9.844 ( 1.179 0.000 -0.290) 1.214 10.015 ( -0.183 0.000 -4.166) 4.170 10.041 ( -2.493 0.000 -5.462) 6.004 11.313 ( 0.490 0.000 3.615) 3.648 11.319 ( -0.078 0.000 2.169) 2.171 11.359 ( 1.673 0.000 0.388) 1.718 11.389 ( -1.383 0.000 0.863) 1.630 12.915 ( 1.184 0.000 7.688) 7.779 12.935 ( -0.743 0.000 7.115) 7.154 12.952 ( 0.266 0.000 5.322) 5.329 12.954 ( 0.126 0.000 5.990) 5.991 13.987 ( 1.114 0.000 5.285) 5.401 14.017 ( -1.074 0.000 5.734) 5.833 14.098 ( 2.134 0.000 5.838) 6.216 14.189 ( -6.273 0.000 4.642) 7.804 14.568 ( 7.334 0.000 6.094) 9.535 14.717 ( -2.382 0.000 4.957) 5.500 14.751 ( -3.706 0.000 4.773) 6.043 14.792 ( -2.809 0.000 6.784) 7.343 15.019 ( 2.334 0.000 0.052) 2.335 15.061 ( -2.094 0.000 -2.330) 3.133 15.128 ( 2.078 0.000 -5.354) 5.743 15.164 ( -1.419 0.000 -5.477) 5.658 15.967 ( 1.869 0.000 -1.292) 2.272 15.972 ( 1.127 0.000 -2.033) 2.325 16.342 ( -0.428 0.000 -1.971) 2.016 16.343 ( -0.591 0.000 -2.437) 2.507 16.533 ( 0.611 0.000 -0.909) 1.095 16.550 ( -0.901 0.000 -2.445) 2.606 16.924 ( 6.990 0.000 -4.630) 8.385 17.051 ( -5.753 0.000 -7.798) 9.690 17.824 ( 0.107 0.000 -5.799) 5.800 17.826 ( -0.054 0.000 -5.628) 5.628 17.847 ( 0.229 0.000 -7.835) 7.839 17.849 ( 0.074 0.000 -8.256) 8.256 ======================= Grid point 156 (40/48) ======================= q-point: ( 0.20 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( -0.062 -0.062 0.384) 0.394 2.081 ( -0.035 -0.035 0.690) 0.692 2.285 ( 2.011 2.011 4.161) 5.040 2.322 ( 1.512 1.512 3.361) 3.983 2.485 ( -0.874 -0.874 3.249) 3.476 2.499 ( -0.439 -0.439 2.691) 2.762 2.895 ( -2.746 -2.746 3.418) 5.173 2.945 ( -2.878 -2.878 6.023) 7.269 3.203 ( 3.730 3.730 -1.376) 5.452 3.219 ( 0.715 0.715 4.778) 4.883 3.269 ( -0.182 -0.182 4.172) 4.180 3.342 ( 6.135 6.135 3.434) 9.331 3.556 ( 1.991 1.991 3.103) 4.190 3.666 ( 0.628 0.628 1.065) 1.387 3.696 ( -0.975 -0.975 7.560) 7.685 3.698 ( -1.182 -1.182 5.862) 6.096 3.711 ( -0.535 -0.535 0.172) 0.776 3.727 ( -0.019 -0.019 2.554) 2.554 3.822 ( -0.542 -0.542 4.191) 4.260 3.964 ( 2.230 2.230 7.226) 7.884 3.969 ( -3.646 -3.646 3.832) 6.424 4.184 ( 4.943 4.943 7.335) 10.132 4.368 ( -4.803 -4.803 7.275) 9.953 4.483 ( -0.127 -0.127 -0.713) 0.735 4.483 ( -3.836 -3.836 5.962) 8.060 4.527 ( 0.763 0.763 -1.690) 2.005 4.678 ( 0.303 0.303 -3.836) 3.859 4.773 ( -1.710 -1.710 -2.040) 3.164 5.110 ( 5.003 5.003 5.691) 9.080 5.324 ( 1.180 1.180 -1.832) 2.479 5.377 ( 3.536 3.536 -0.005) 5.000 5.722 ( -3.600 -3.600 -5.419) 7.436 6.050 ( -0.951 -0.951 8.438) 8.544 6.086 ( -1.046 -1.046 7.231) 7.380 6.086 ( 0.351 0.351 6.754) 6.772 6.154 ( -1.068 -1.068 4.899) 5.126 8.039 ( 1.479 1.479 8.270) 8.530 8.042 ( 1.569 1.569 8.182) 8.478 8.371 ( 0.027 0.027 14.013) 14.013 8.414 ( -0.864 -0.864 11.400) 11.465 8.582 ( 1.793 1.793 3.474) 4.301 8.692 ( -0.017 -0.017 0.004) 0.024 8.907 ( -0.187 -0.187 6.201) 6.207 8.933 ( 0.432 0.432 6.599) 6.627 9.244 ( -0.805 -0.805 2.594) 2.833 9.281 ( 0.201 0.201 2.180) 2.198 9.403 ( -1.888 -1.888 0.598) 2.737 9.504 ( -2.360 -2.360 0.590) 3.389 9.780 ( 0.536 0.536 -0.352) 0.836 9.836 ( 1.729 1.729 -0.216) 2.455 10.022 ( -0.964 -0.964 -3.692) 3.936 10.082 ( -0.931 -0.931 -5.538) 5.692 11.303 ( 0.087 0.087 3.636) 3.638 11.316 ( 0.059 0.059 1.726) 1.728 11.344 ( 1.275 1.275 0.684) 1.929 11.405 ( -0.549 -0.549 1.300) 1.515 12.901 ( 0.718 0.718 7.773) 7.839 12.939 ( -0.285 -0.285 6.613) 6.625 12.948 ( 0.378 0.378 4.752) 4.783 12.958 ( 0.457 0.457 6.589) 6.621 13.952 ( -1.052 -1.052 4.313) 4.563 14.044 ( 3.291 3.291 4.000) 6.137 14.077 ( -4.137 -4.137 8.872) 10.628 14.374 ( -1.332 -1.332 5.497) 5.811 14.377 ( -0.282 -0.282 7.249) 7.260 14.700 ( 3.338 3.338 7.395) 8.774 14.801 ( -5.404 -5.404 4.719) 8.982 14.871 ( -3.770 -3.770 2.071) 5.720 14.982 ( 1.460 1.460 -0.572) 2.142 15.077 ( 0.745 0.745 -5.156) 5.262 15.119 ( -0.447 -0.447 -1.489) 1.618 15.173 ( -0.115 -0.115 -6.248) 6.250 15.931 ( 2.322 2.322 -1.674) 3.686 15.977 ( 2.792 2.792 -1.455) 4.208 16.335 ( -1.274 -1.274 -0.917) 2.021 16.338 ( -2.011 -2.011 -2.665) 3.897 16.527 ( 0.942 0.942 -0.930) 1.624 16.610 ( 1.832 1.832 -5.137) 5.754 16.820 ( 3.108 3.108 -1.033) 4.515 17.109 ( -3.021 -3.021 -9.137) 10.086 17.821 ( -0.072 -0.072 -5.420) 5.421 17.826 ( -0.053 -0.053 -5.601) 5.601 17.840 ( 0.308 0.308 -8.388) 8.399 17.854 ( 0.470 0.470 -8.175) 8.202 ======================= Grid point 157 (41/48) ======================= q-point: ( 0.40 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 188 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.080 ( 0.045 0.097 0.192) 0.219 2.081 ( -0.013 0.048 0.283) 0.287 2.328 ( 2.028 1.364 3.673) 4.412 2.346 ( 0.413 1.601 3.231) 3.629 2.472 ( -0.138 -0.788 3.392) 3.485 2.484 ( -0.996 -0.500 2.983) 3.184 2.865 ( -0.172 -1.920 3.937) 4.384 2.888 ( -2.350 -1.808 4.959) 5.778 3.211 ( 0.299 3.860 3.495) 5.215 3.229 ( -1.405 3.256 2.906) 4.585 3.351 ( 7.129 -0.059 4.700) 8.539 3.441 ( 0.859 2.512 5.286) 5.915 3.585 ( 1.245 0.533 4.212) 4.424 3.644 ( -1.541 0.804 6.950) 7.164 3.662 ( -1.641 0.601 3.320) 3.752 3.679 ( -1.034 0.760 1.221) 1.772 3.716 ( 0.912 -0.479 2.638) 2.832 3.729 ( -0.240 -0.278 2.294) 2.324 3.836 ( 1.920 -1.112 2.994) 3.727 3.889 ( -3.441 -2.306 3.063) 5.152 4.062 ( 6.540 -1.255 6.618) 9.388 4.195 ( -5.777 0.997 6.701) 8.903 4.318 ( 2.464 -2.024 7.187) 7.863 4.392 ( -4.391 0.335 6.904) 8.189 4.511 ( 1.789 0.046 -0.952) 2.027 4.537 ( -0.391 0.918 -2.165) 2.383 4.685 ( 1.053 -0.797 -2.474) 2.805 4.726 ( -2.719 -2.120 -2.388) 4.194 5.223 ( 5.786 3.735 3.437) 7.697 5.309 ( -2.678 3.070 0.223) 4.080 5.487 ( 6.893 -0.033 -0.956) 6.959 5.621 ( -6.496 -1.917 -2.915) 7.374 6.041 ( 0.131 -0.969 8.113) 8.172 6.057 ( -1.377 -0.579 7.499) 7.647 6.102 ( 1.100 -0.620 5.725) 5.863 6.128 ( -1.478 -0.902 5.108) 5.393 8.069 ( 1.175 1.718 8.456) 8.708 8.072 ( 0.986 1.786 8.393) 8.638 8.372 ( 0.324 -0.054 12.637) 12.641 8.390 ( -1.363 -0.357 11.591) 11.676 8.631 ( 2.957 0.008 3.337) 4.459 8.679 ( -1.635 -0.850 2.260) 2.916 8.914 ( 0.939 0.754 4.635) 4.789 8.932 ( -0.576 0.838 5.150) 5.249 9.239 ( 0.472 -1.616 1.993) 2.609 9.264 ( -1.700 -1.602 1.308) 2.678 9.394 ( 1.354 0.215 1.850) 2.303 9.444 ( -3.331 -0.212 1.449) 3.639 9.809 ( 2.110 -1.227 -0.407) 2.474 9.845 ( -1.018 -0.796 -0.192) 1.307 10.020 ( 1.053 0.818 -4.618) 4.807 10.053 ( -1.896 0.718 -5.041) 5.434 11.308 ( 0.436 -0.273 2.999) 3.043 11.316 ( -0.213 -0.262 2.292) 2.317 11.369 ( 1.246 0.853 0.612) 1.629 11.390 ( -0.930 0.117 0.841) 1.259 12.918 ( 0.896 0.297 7.501) 7.560 12.932 ( -0.506 -0.143 6.978) 6.998 12.957 ( 0.447 0.481 5.812) 5.849 12.962 ( -0.027 0.574 6.577) 6.602 13.950 ( 0.981 -2.294 4.827) 5.433 13.994 ( -3.507 -2.960 6.250) 7.754 14.129 ( 5.150 3.759 4.141) 7.603 14.245 ( -6.605 4.658 4.683) 9.341 14.494 ( 7.247 -6.295 5.031) 10.838 14.651 ( -8.595 -6.660 2.951) 11.267 14.758 ( 2.496 1.340 6.824) 7.389 14.807 ( -2.819 0.198 5.682) 6.346 15.027 ( 2.606 0.589 0.060) 2.673 15.072 ( -1.793 1.149 -1.310) 2.500 15.125 ( 1.692 -0.537 -3.386) 3.823 15.159 ( -1.460 -0.140 -4.139) 4.392 15.986 ( 2.835 2.425 -1.962) 4.216 16.015 ( 0.399 3.337 -1.311) 3.607 16.302 ( -0.964 -3.555 -1.968) 4.177 16.308 ( -1.244 -2.747 -1.156) 3.229 16.568 ( 2.639 3.601 -2.546) 5.140 16.611 ( -1.450 4.469 -4.405) 6.441 16.912 ( 5.866 -0.997 -4.175) 7.269 17.026 ( -5.364 -2.497 -7.277) 9.379 17.821 ( 0.061 -0.123 -5.519) 5.520 17.823 ( -0.164 -0.196 -5.661) 5.667 17.851 ( 0.609 0.524 -8.001) 8.042 17.858 ( -0.102 0.573 -8.015) 8.036 ======================= Grid point 162 (42/48) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.082 ( 0.077 0.077 0.096) 0.144 2.082 ( 0.056 0.056 0.233) 0.246 2.362 ( 1.705 1.705 3.266) 4.060 2.374 ( 0.749 0.749 2.986) 3.168 2.457 ( -0.385 -0.385 3.235) 3.280 2.467 ( -1.058 -1.058 2.883) 3.249 2.842 ( -0.317 -0.317 4.320) 4.343 2.853 ( -1.376 -1.376 4.788) 5.168 3.253 ( 0.910 0.910 7.466) 7.577 3.265 ( -0.116 -0.116 8.269) 8.270 3.417 ( 6.602 6.602 0.695) 9.363 3.511 ( 2.011 2.011 3.725) 4.687 3.568 ( -1.263 -1.263 0.869) 1.986 3.634 ( -3.461 -3.461 0.832) 4.964 3.664 ( 0.570 0.570 8.308) 8.347 3.672 ( -0.386 -0.386 7.441) 7.461 3.717 ( 0.463 0.463 -0.325) 0.731 3.725 ( -0.187 -0.187 0.955) 0.991 3.827 ( 0.293 0.293 4.479) 4.498 3.845 ( -1.627 -1.627 4.190) 4.780 4.088 ( 3.434 3.434 6.137) 7.826 4.166 ( -3.715 -3.715 6.160) 8.097 4.312 ( 1.671 1.671 7.365) 7.735 4.362 ( -2.830 -2.830 7.363) 8.380 4.533 ( 1.707 1.707 -2.028) 3.153 4.551 ( 0.153 0.153 -2.540) 2.549 4.670 ( -0.409 -0.409 -1.654) 1.752 4.684 ( -1.778 -1.778 -1.648) 3.007 5.310 ( 4.450 4.450 0.548) 6.317 5.358 ( 0.470 0.470 -2.444) 2.533 5.495 ( 1.856 1.856 2.554) 3.662 5.562 ( -3.954 -3.954 0.160) 5.595 6.030 ( -0.002 -0.002 7.222) 7.222 6.040 ( -0.902 -0.902 6.644) 6.765 6.096 ( 0.118 0.118 6.052) 6.055 6.108 ( -1.025 -1.025 5.591) 5.776 8.104 ( 1.359 1.359 8.624) 8.836 8.106 ( 1.219 1.219 8.582) 8.754 8.370 ( -0.065 -0.065 11.921) 11.921 8.377 ( -0.779 -0.779 11.509) 11.562 8.639 ( 0.871 0.871 3.319) 3.540 8.660 ( -1.099 -1.099 3.082) 3.452 8.933 ( 0.940 0.940 3.807) 4.032 8.943 ( 0.047 0.047 4.150) 4.150 9.216 ( -0.464 -0.464 1.509) 1.646 9.228 ( -1.581 -1.581 1.116) 2.499 9.407 ( 1.025 1.025 2.351) 2.762 9.429 ( -1.160 -1.160 2.095) 2.661 9.800 ( 0.355 0.355 -0.641) 0.815 9.819 ( -1.432 -1.432 -0.564) 2.103 10.042 ( 1.165 1.165 -4.786) 5.061 10.058 ( -0.317 -0.317 -4.899) 4.919 11.306 ( 0.069 0.069 2.472) 2.474 11.310 ( -0.275 -0.275 2.298) 2.331 11.384 ( 0.599 0.599 0.722) 1.113 11.391 ( -0.113 -0.113 0.774) 0.790 12.925 ( 0.365 0.365 7.263) 7.282 12.930 ( -0.129 -0.129 7.073) 7.075 12.967 ( 0.409 0.409 6.728) 6.753 12.970 ( 0.128 0.128 7.040) 7.042 13.920 ( -0.447 -0.447 4.728) 4.771 13.938 ( -2.194 -2.194 5.271) 6.116 14.226 ( 5.974 5.974 3.457) 9.128 14.341 ( -0.306 -0.306 2.901) 2.933 14.374 ( -0.098 -0.098 4.456) 4.458 14.504 ( -7.909 -7.909 2.771) 11.523 14.777 ( 0.788 0.788 6.018) 6.120 14.795 ( -1.067 -1.067 5.664) 5.861 15.047 ( 1.391 1.391 -0.105) 1.970 15.074 ( -1.128 -1.128 -0.328) 1.628 15.132 ( 1.366 1.366 -1.239) 2.295 15.154 ( -0.674 -0.674 -1.281) 1.597 16.047 ( 3.184 3.184 -1.580) 4.772 16.071 ( 1.440 1.440 -0.978) 2.259 16.239 ( -1.881 -1.881 -1.674) 3.143 16.253 ( -2.572 -2.572 -1.132) 3.810 16.645 ( 3.614 3.614 -5.247) 7.325 16.676 ( 1.133 1.133 -6.749) 6.936 16.906 ( 1.158 1.158 -3.637) 3.989 16.961 ( -3.751 -3.751 -5.602) 7.715 17.820 ( -0.001 -0.001 -5.272) 5.272 17.821 ( -0.077 -0.077 -5.392) 5.393 17.862 ( 0.463 0.463 -8.004) 8.031 17.866 ( 0.097 0.097 -8.009) 8.010 ======================= Grid point 175 (43/48) ======================= q-point: ( 0.00 0.00 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.092 ( -0.000 -0.000 0.111) 0.111 2.092 ( 0.000 0.000 0.111) 0.111 2.313 ( -0.000 -0.000 3.067) 3.067 2.337 ( 0.000 0.000 0.720) 0.720 2.543 ( -0.000 0.000 1.023) 1.023 2.543 ( 0.000 0.000 1.023) 1.023 3.087 ( -0.000 0.000 -0.882) 0.882 3.100 ( 0.000 0.000 -2.029) 2.029 3.125 ( -0.000 0.000 2.837) 2.837 3.125 ( 0.000 0.000 2.837) 2.837 3.260 ( -0.000 0.000 2.314) 2.314 3.288 ( 0.000 0.000 -0.582) 0.582 3.562 ( -0.000 0.000 2.646) 2.646 3.610 ( 0.000 0.000 -2.193) 2.193 3.698 ( -0.000 0.000 -0.930) 0.930 3.698 ( 0.000 0.000 -0.930) 0.930 3.791 ( -0.000 0.000 1.481) 1.481 3.791 ( -0.000 0.000 1.481) 1.481 4.085 ( 0.000 0.000 5.866) 5.866 4.085 ( 0.000 0.000 5.866) 5.866 4.098 ( 0.000 0.000 4.813) 4.813 4.135 ( 0.000 0.000 0.830) 0.830 4.499 ( -0.000 0.000 -0.346) 0.346 4.502 ( 0.000 0.000 -0.636) 0.636 4.559 ( -0.000 -0.000 -3.539) 3.539 4.559 ( 0.000 0.000 -3.539) 3.539 4.615 ( -0.000 0.000 7.922) 7.922 4.748 ( 0.000 0.000 -5.292) 5.292 5.254 ( -0.000 0.000 17.105) 17.105 5.270 ( 0.000 0.000 -0.843) 0.843 5.270 ( -0.000 0.000 -0.843) 0.843 5.573 ( 0.000 0.000 -14.636) 14.636 6.181 ( -0.000 0.000 2.757) 2.757 6.181 ( -0.000 0.000 2.757) 2.757 6.210 ( 0.000 0.000 3.031) 3.031 6.231 ( 0.000 0.000 0.785) 0.785 8.125 ( -0.000 0.000 3.326) 3.326 8.125 ( 0.000 0.000 3.326) 3.326 8.604 ( 0.000 0.000 2.932) 2.932 8.612 ( 0.000 0.000 7.784) 7.784 8.622 ( 0.000 0.000 6.303) 6.303 8.650 ( 0.000 0.000 -1.872) 1.872 9.042 ( -0.000 0.000 3.759) 3.759 9.042 ( 0.000 0.000 3.759) 3.759 9.297 ( 0.000 0.000 0.649) 0.649 9.297 ( 0.000 0.000 0.649) 0.649 9.463 ( 0.000 0.000 1.347) 1.347 9.525 ( 0.000 0.000 -4.038) 4.038 9.741 ( 0.000 0.000 -1.405) 1.405 9.741 ( 0.000 0.000 -1.405) 1.405 9.985 ( 0.000 0.000 -2.192) 2.192 10.002 ( -0.000 0.000 -3.911) 3.911 11.325 ( 0.000 0.000 0.384) 0.384 11.325 ( 0.000 0.000 0.384) 0.384 11.382 ( 0.000 0.000 3.343) 3.343 11.426 ( -0.000 0.000 -1.000) 1.000 13.002 ( -0.000 0.000 3.531) 3.531 13.012 ( -0.000 -0.000 2.262) 2.262 13.041 ( 0.000 0.000 2.765) 2.765 13.041 ( 0.000 0.000 2.765) 2.765 14.031 ( 0.000 0.000 1.302) 1.302 14.031 ( 0.000 0.000 1.302) 1.302 14.430 ( -0.000 -0.000 12.608) 12.608 14.528 ( 0.000 0.000 3.709) 3.709 14.528 ( 0.000 0.000 3.709) 3.709 14.610 ( 0.000 0.000 -4.155) 4.155 14.944 ( -0.000 0.000 -0.074) 0.074 14.974 ( -0.000 0.000 4.514) 4.514 14.988 ( 0.000 0.000 -6.001) 6.001 14.995 ( -0.000 0.000 -2.692) 2.692 14.995 ( -0.000 0.000 -2.692) 2.692 15.040 ( 0.000 0.000 -2.231) 2.231 15.886 ( -0.000 -0.000 0.710) 0.710 15.895 ( -0.000 -0.000 -0.552) 0.552 16.343 ( -0.000 -0.000 -0.188) 0.188 16.343 ( 0.000 0.000 -0.188) 0.188 16.510 ( -0.000 -0.000 -1.639) 1.639 16.510 ( 0.000 -0.000 -1.639) 1.639 16.820 ( 0.000 0.000 6.671) 6.671 16.976 ( 0.000 0.000 -9.180) 9.180 17.709 ( -0.000 0.000 -3.308) 3.308 17.719 ( -0.000 0.000 -4.068) 4.068 17.740 ( -0.000 0.000 -2.500) 2.500 17.740 ( -0.000 -0.000 -2.500) 2.500 ======================= Grid point 176 (44/48) ======================= q-point: ( 0.20 0.00 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.087 ( -0.377 0.000 0.113) 0.393 2.088 ( -0.330 0.000 0.041) 0.333 2.334 ( 1.920 0.000 2.536) 3.181 2.351 ( 1.221 0.000 0.909) 1.522 2.537 ( -0.549 0.000 1.172) 1.294 2.539 ( -0.382 0.000 0.962) 1.035 3.002 ( -3.938 0.000 0.860) 4.031 3.007 ( -3.927 0.000 0.680) 3.986 3.183 ( 0.610 0.000 1.287) 1.424 3.203 ( 0.631 0.000 -0.739) 0.972 3.317 ( 6.637 0.000 2.674) 7.156 3.337 ( 6.713 0.000 0.585) 6.739 3.586 ( 2.171 0.000 2.347) 3.197 3.628 ( 1.583 0.000 -1.906) 2.478 3.712 ( 1.207 0.000 0.069) 1.209 3.722 ( 2.079 0.000 -0.797) 2.226 3.784 ( -0.831 0.000 1.555) 1.763 3.785 ( -0.785 0.000 1.490) 1.685 3.963 ( -6.555 0.000 6.429) 9.181 4.030 ( -4.827 0.000 0.373) 4.841 4.167 ( 2.757 0.000 5.258) 5.937 4.199 ( 4.820 0.000 2.977) 5.666 4.471 ( -2.856 0.000 -0.328) 2.875 4.476 ( -2.291 0.000 -1.021) 2.508 4.547 ( -0.762 0.000 -0.710) 1.041 4.559 ( -0.094 0.000 0.678) 0.685 4.619 ( 0.401 0.000 3.320) 3.344 4.728 ( -1.979 0.000 -5.124) 5.493 5.278 ( 2.228 0.000 14.074) 14.249 5.291 ( 1.887 0.000 0.259) 1.905 5.315 ( 4.122 0.000 -1.327) 4.330 5.559 ( -1.567 0.000 -13.024) 13.118 6.175 ( -0.559 0.000 2.811) 2.866 6.177 ( -0.347 0.000 2.635) 2.658 6.199 ( -1.005 0.000 3.029) 3.191 6.220 ( -1.045 0.000 0.821) 1.329 8.141 ( 1.488 0.000 3.334) 3.651 8.142 ( 1.508 0.000 3.321) 3.648 8.596 ( -1.362 0.000 6.627) 6.766 8.606 ( -1.608 0.000 5.815) 6.034 8.632 ( 2.593 0.000 3.370) 4.252 8.670 ( 1.957 0.000 -1.187) 2.289 9.029 ( -1.279 0.000 3.834) 4.042 9.034 ( -0.882 0.000 3.324) 3.439 9.296 ( -0.118 0.000 0.795) 0.804 9.299 ( 0.118 0.000 0.463) 0.478 9.438 ( -2.119 0.000 1.336) 2.505 9.491 ( -2.970 0.000 -3.341) 4.470 9.766 ( 2.237 0.000 -1.264) 2.569 9.769 ( 2.480 0.000 -1.607) 2.955 9.966 ( -1.796 0.000 -2.321) 2.935 9.982 ( -1.949 0.000 -3.884) 4.346 11.333 ( 0.707 0.000 0.545) 0.893 11.336 ( 1.039 0.000 0.188) 1.056 11.379 ( -0.309 0.000 3.042) 3.058 11.418 ( -0.806 0.000 -0.826) 1.154 13.011 ( 0.857 0.000 3.509) 3.612 13.020 ( 0.732 0.000 2.383) 2.493 13.044 ( 0.218 0.000 2.866) 2.874 13.044 ( 0.275 0.000 2.790) 2.804 14.037 ( 0.680 0.000 1.696) 1.827 14.044 ( 1.375 0.000 0.960) 1.677 14.318 ( -7.433 0.000 7.435) 10.514 14.389 ( -8.664 0.000 0.320) 8.670 14.608 ( 4.506 0.000 7.861) 9.061 14.722 ( 5.622 0.000 -1.348) 5.781 14.900 ( -4.908 0.000 -0.344) 4.920 14.923 ( -1.962 0.000 -0.096) 1.964 14.992 ( 2.202 0.000 1.829) 2.863 14.999 ( -0.869 0.000 -3.338) 3.450 15.007 ( 0.630 0.000 -1.407) 1.541 15.077 ( 1.784 0.000 -3.943) 4.328 15.913 ( 2.359 0.000 0.247) 2.372 15.916 ( 1.911 0.000 -0.350) 1.943 16.334 ( -0.832 0.000 -0.298) 0.884 16.335 ( -0.731 0.000 -0.346) 0.809 16.514 ( 0.435 0.000 -1.149) 1.229 16.514 ( 0.438 0.000 -1.093) 1.178 16.835 ( 1.419 0.000 4.582) 4.797 16.961 ( -1.506 0.000 -8.122) 8.261 17.712 ( 0.233 0.000 -3.329) 3.337 17.720 ( 0.033 0.000 -3.948) 3.948 17.743 ( 0.263 0.000 -2.505) 2.518 17.743 ( 0.271 0.000 -2.527) 2.541 ======================= Grid point 177 (45/48) ======================= q-point: ( 0.40 0.00 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.082 ( -0.147 0.000 0.036) 0.151 2.082 ( -0.203 0.000 -0.032) 0.205 2.369 ( 1.220 0.000 1.556) 1.977 2.373 ( 0.752 0.000 1.171) 1.391 2.527 ( -0.273 0.000 1.314) 1.342 2.530 ( -0.464 0.000 1.044) 1.143 2.955 ( -1.019 0.000 1.436) 1.761 2.958 ( -1.255 0.000 1.257) 1.776 3.176 ( -0.364 0.000 0.448) 0.577 3.184 ( -1.174 0.000 -0.374) 1.232 3.466 ( 7.142 0.000 3.500) 7.954 3.488 ( 6.247 0.000 1.299) 6.381 3.624 ( 1.061 0.000 1.410) 1.764 3.647 ( -0.490 0.000 -1.007) 1.120 3.724 ( -0.448 0.000 2.656) 2.693 3.738 ( -2.243 0.000 2.460) 3.329 3.765 ( 0.338 0.000 0.838) 0.904 3.766 ( -0.274 0.000 1.011) 1.048 3.878 ( -0.898 0.000 2.111) 2.295 3.926 ( -4.947 0.000 -1.633) 5.209 4.232 ( 3.555 0.000 5.225) 6.320 4.266 ( 1.245 0.000 2.383) 2.689 4.412 ( -1.909 0.000 0.859) 2.093 4.426 ( -2.472 0.000 -0.407) 2.505 4.541 ( 0.246 0.000 2.275) 2.288 4.552 ( -0.621 0.000 3.444) 3.500 4.636 ( 1.589 0.000 -2.070) 2.610 4.680 ( -2.661 0.000 -4.235) 5.002 5.320 ( 1.534 0.000 9.086) 9.215 5.324 ( 1.036 0.000 3.697) 3.839 5.412 ( 5.403 0.000 -4.658) 7.133 5.506 ( -3.929 0.000 -8.963) 9.786 6.166 ( -0.152 0.000 3.053) 3.057 6.171 ( -0.409 0.000 3.019) 3.047 6.182 ( -0.121 0.000 2.003) 2.007 6.196 ( -1.211 0.000 1.056) 1.607 8.171 ( 1.093 0.000 3.364) 3.537 8.171 ( 1.070 0.000 3.352) 3.519 8.570 ( -0.920 0.000 5.959) 6.030 8.573 ( -1.276 0.000 5.526) 5.671 8.689 ( 2.544 0.000 2.108) 3.304 8.706 ( 0.982 0.000 0.182) 0.998 9.004 ( -0.771 0.000 3.530) 3.614 9.011 ( -1.222 0.000 2.857) 3.108 9.296 ( 0.159 0.000 0.998) 1.011 9.300 ( -0.106 0.000 0.565) 0.575 9.408 ( -0.332 0.000 0.445) 0.555 9.432 ( -2.567 0.000 -1.731) 3.096 9.813 ( 2.120 0.000 -0.997) 2.343 9.818 ( 1.864 0.000 -1.395) 2.328 9.928 ( -1.502 0.000 -2.989) 3.345 9.937 ( -2.178 0.000 -3.808) 4.387 11.349 ( 0.847 0.000 0.953) 1.275 11.357 ( 0.547 0.000 0.230) 0.593 11.375 ( 0.310 0.000 1.782) 1.809 11.396 ( -1.325 0.000 -0.280) 1.355 13.029 ( 0.883 0.000 3.377) 3.491 13.035 ( 0.542 0.000 2.743) 2.796 13.046 ( -0.050 0.000 3.009) 3.009 13.048 ( -0.051 0.000 2.790) 2.791 14.064 ( 2.087 0.000 2.536) 3.285 14.081 ( 1.642 0.000 0.954) 1.899 14.199 ( -3.470 0.000 4.074) 5.351 14.238 ( -6.203 0.000 0.229) 6.207 14.684 ( 3.669 0.000 5.582) 6.680 14.753 ( -2.826 0.000 -0.652) 2.901 14.856 ( 0.953 0.000 4.452) 4.553 14.885 ( -1.764 0.000 2.038) 2.695 14.991 ( 0.374 0.000 -2.918) 2.942 15.005 ( -0.622 0.000 -2.650) 2.722 15.047 ( 2.761 0.000 -0.566) 2.818 15.085 ( -0.930 0.000 -3.048) 3.187 15.954 ( 1.439 0.000 -0.158) 1.448 15.955 ( 1.398 0.000 -0.218) 1.415 16.318 ( -0.575 0.000 -0.387) 0.693 16.319 ( -0.684 0.000 -0.508) 0.852 16.522 ( 0.299 0.000 -0.495) 0.578 16.523 ( 0.289 0.000 -0.309) 0.423 16.873 ( 2.396 0.000 -0.201) 2.404 16.922 ( -2.461 0.000 -4.986) 5.560 17.717 ( 0.239 0.000 -3.442) 3.450 17.720 ( -0.076 0.000 -3.681) 3.681 17.748 ( 0.172 0.000 -2.528) 2.534 17.748 ( 0.161 0.000 -2.550) 2.555 ======================= Grid point 181 (46/48) ======================= q-point: ( 0.20 0.20 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.083 ( -0.252 -0.252 0.012) 0.357 2.087 ( -0.153 -0.153 0.089) 0.234 2.349 ( 1.405 1.405 1.979) 2.804 2.368 ( 1.442 1.442 1.172) 2.352 2.528 ( -0.671 -0.671 1.119) 1.467 2.537 ( -0.394 -0.394 1.091) 1.225 2.932 ( -2.455 -2.455 0.741) 3.550 3.021 ( -3.540 -3.540 1.893) 5.352 3.176 ( 4.431 4.431 -0.988) 6.344 3.268 ( 0.472 0.472 0.958) 1.168 3.338 ( 1.731 1.731 2.124) 3.241 3.392 ( 7.135 7.135 1.496) 10.200 3.606 ( 1.743 1.743 2.166) 3.281 3.645 ( 1.507 1.507 -1.692) 2.722 3.696 ( -0.385 -0.385 -0.645) 0.845 3.754 ( 1.531 1.531 0.746) 2.290 3.765 ( -0.982 -0.982 1.346) 1.933 3.800 ( 0.291 0.291 1.864) 1.909 3.926 ( -3.582 -3.582 5.605) 7.556 3.997 ( -4.646 -4.646 -1.123) 6.665 4.113 ( 1.497 1.497 5.535) 5.926 4.304 ( 4.965 4.965 3.797) 7.983 4.436 ( -4.949 -4.949 0.097) 7.000 4.466 ( -0.373 -0.373 -0.651) 0.838 4.500 ( 0.088 0.088 -0.598) 0.610 4.591 ( -1.771 -1.771 5.941) 6.447 4.615 ( 1.278 1.278 -2.252) 2.887 4.708 ( -1.901 -1.901 -4.727) 5.438 5.283 ( 1.011 1.011 3.674) 3.943 5.301 ( 1.178 1.178 7.011) 7.206 5.369 ( 4.259 4.259 -0.414) 6.037 5.553 ( -0.684 -0.684 -10.883) 10.926 6.161 ( -0.912 -0.912 2.813) 3.095 6.179 ( -0.081 -0.081 2.498) 2.500 6.186 ( -1.212 -1.212 2.963) 3.422 6.211 ( -0.843 -0.843 1.025) 1.573 8.158 ( 1.564 1.564 3.228) 3.913 8.158 ( 1.554 1.554 3.377) 4.029 8.590 ( -1.052 -1.052 6.764) 6.926 8.598 ( -1.082 -1.082 6.026) 6.217 8.640 ( 1.381 1.381 2.143) 2.899 8.683 ( 1.360 1.360 -0.732) 2.058 9.013 ( -0.992 -0.992 3.562) 3.828 9.036 ( -0.335 -0.335 3.306) 3.339 9.275 ( -1.024 -1.024 0.560) 1.552 9.306 ( -0.343 -0.343 0.580) 0.757 9.415 ( -1.362 -1.362 0.648) 2.032 9.483 ( -1.236 -1.236 -2.081) 2.717 9.750 ( 0.373 0.373 -1.542) 1.630 9.812 ( 2.045 2.045 -1.215) 3.137 9.936 ( -1.867 -1.867 -3.207) 4.154 9.984 ( -0.493 -0.493 -3.217) 3.292 11.329 ( 0.186 0.186 0.428) 0.502 11.355 ( 1.220 1.220 0.324) 1.756 11.374 ( -0.545 -0.545 2.519) 2.634 11.413 ( -0.459 -0.459 -0.469) 0.801 13.015 ( 0.492 0.492 3.219) 3.294 13.032 ( 1.040 1.040 2.776) 3.141 13.038 ( -0.119 -0.119 2.864) 2.869 13.058 ( 0.693 0.693 2.938) 3.097 14.007 ( -0.907 -0.907 1.394) 1.895 14.094 ( 3.173 3.173 1.241) 4.656 14.210 ( -6.785 -6.785 3.989) 10.392 14.451 ( -2.795 -2.795 2.149) 4.499 14.494 ( -1.259 -1.259 4.045) 4.420 14.820 ( 4.056 4.056 5.051) 7.643 14.824 ( -6.854 -6.854 -0.317) 9.698 14.923 ( 1.801 1.801 -5.510) 6.070 14.953 ( -1.557 -1.557 4.317) 4.846 14.998 ( 1.830 1.830 -1.615) 3.050 15.075 ( 0.460 0.460 -2.651) 2.730 15.089 ( 1.988 1.988 -2.199) 3.570 15.912 ( 1.711 1.711 -0.305) 2.439 15.968 ( 3.102 3.102 0.075) 4.387 16.308 ( -1.818 -1.818 -0.645) 2.650 16.332 ( -0.944 -0.944 0.269) 1.362 16.514 ( 0.697 0.697 -0.351) 1.046 16.534 ( 1.106 1.106 -2.215) 2.712 16.841 ( 0.729 0.729 3.288) 3.446 16.946 ( -1.485 -1.485 -7.159) 7.461 17.715 ( 0.295 0.295 -3.473) 3.498 17.725 ( 0.374 0.374 -3.680) 3.718 17.739 ( -0.034 -0.034 -2.480) 2.481 17.750 ( 0.318 0.318 -2.581) 2.620 ======================= Grid point 182 (47/48) ======================= q-point: ( 0.40 0.20 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 188 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( 0.024 0.001 -0.023) 0.033 2.083 ( -0.197 0.059 0.019) 0.207 2.379 ( 1.382 1.123 1.387) 2.257 2.390 ( 0.437 1.378 1.173) 1.862 2.518 ( -0.132 -0.779 1.242) 1.471 2.525 ( -0.697 -0.579 1.157) 1.469 2.914 ( 0.635 -1.770 1.234) 2.249 2.951 ( -2.970 -1.770 1.592) 3.807 3.238 ( 1.408 6.852 0.147) 6.996 3.258 ( -0.913 5.144 0.606) 5.259 3.430 ( 7.268 -2.160 2.478) 7.977 3.515 ( 2.244 1.632 2.004) 3.423 3.632 ( 1.040 0.276 1.292) 1.682 3.665 ( -0.454 1.009 -0.551) 1.236 3.701 ( 1.155 -1.867 0.418) 2.235 3.736 ( -2.224 -0.198 2.223) 3.151 3.762 ( 0.027 -0.464 1.254) 1.337 3.785 ( -1.607 1.532 2.357) 3.238 3.877 ( 0.110 -0.004 1.436) 1.440 3.914 ( -3.316 -0.931 -0.247) 3.453 4.186 ( 5.139 -1.528 4.428) 6.953 4.295 ( -5.609 -0.181 2.687) 6.222 4.414 ( 2.969 1.016 2.177) 3.819 4.456 ( -1.028 2.094 -0.061) 2.334 4.513 ( 0.930 -1.299 0.283) 1.622 4.543 ( -2.374 -1.911 4.170) 5.165 4.636 ( 1.012 -0.134 -2.145) 2.375 4.666 ( -2.093 -1.355 -3.580) 4.363 5.311 ( 1.374 -0.351 1.631) 2.161 5.321 ( 0.476 -0.084 4.370) 4.396 5.456 ( 4.290 3.520 -1.460) 5.738 5.524 ( -2.525 1.468 -5.789) 6.484 6.149 ( -0.119 -1.299 2.775) 3.066 6.159 ( -1.158 -1.319 2.867) 3.361 6.180 ( 0.261 -0.170 2.067) 2.090 6.192 ( -0.953 -0.455 1.482) 1.819 8.189 ( 1.143 1.693 3.313) 3.892 8.189 ( 1.131 1.690 3.244) 3.829 8.566 ( -0.897 -0.555 5.875) 5.969 8.570 ( -1.219 -0.472 5.573) 5.724 8.681 ( 2.266 -0.360 1.573) 2.782 8.705 ( 0.188 -0.122 0.530) 0.575 9.002 ( 0.144 0.094 3.225) 3.229 9.019 ( -1.265 0.409 2.988) 3.271 9.265 ( 0.171 -2.020 0.529) 2.095 9.284 ( -1.528 -2.027 0.552) 2.597 9.412 ( 1.047 0.727 0.187) 1.288 9.446 ( -2.197 0.678 -0.735) 2.414 9.778 ( 2.221 -1.638 -1.589) 3.184 9.820 ( -1.526 -1.385 -1.240) 2.405 9.926 ( 1.195 1.030 -3.385) 3.734 9.961 ( -1.804 1.041 -3.121) 3.752 11.340 ( 0.838 -0.417 0.662) 1.147 11.358 ( -0.906 -0.510 1.288) 1.655 11.380 ( 1.180 0.733 0.482) 1.470 11.400 ( -0.867 0.242 0.129) 0.909 13.027 ( 0.618 0.122 3.101) 3.164 13.035 ( -0.202 -0.084 2.995) 3.003 13.054 ( 1.001 1.101 3.039) 3.384 13.065 ( -0.076 1.010 3.073) 3.235 14.014 ( 1.814 -2.589 1.701) 3.590 14.081 ( -4.873 -3.306 2.392) 6.356 14.183 ( 4.915 2.569 1.416) 5.724 14.305 ( -7.466 4.192 1.535) 8.699 14.570 ( 4.988 -8.308 2.397) 9.982 14.683 ( -6.744 -7.171 0.654) 9.866 14.863 ( 1.377 0.409 3.501) 3.784 14.898 ( -2.367 0.603 2.896) 3.788 15.014 ( 4.461 1.575 -1.507) 4.965 15.040 ( 1.670 2.171 -0.589) 2.802 15.071 ( -0.422 0.381 -1.995) 2.074 15.093 ( -1.645 2.860 -2.196) 3.963 15.967 ( 3.229 2.418 -0.280) 4.044 16.005 ( 0.001 3.621 -0.036) 3.621 16.283 ( -0.171 -2.865 -0.246) 2.881 16.303 ( -1.747 -1.978 0.224) 2.648 16.534 ( 1.087 1.452 -0.863) 2.008 16.547 ( -0.010 1.757 -1.905) 2.592 16.866 ( 1.844 -0.576 -0.284) 1.953 16.908 ( -2.297 -1.305 -4.366) 5.103 17.721 ( 0.349 0.463 -3.402) 3.451 17.727 ( -0.159 0.669 -3.357) 3.427 17.745 ( 0.552 -0.124 -2.641) 2.701 17.753 ( -0.151 0.192 -2.660) 2.671 ======================= Grid point 187 (48/48) ======================= q-point: ( 0.40 0.40 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.082 ( 0.126 0.126 -0.022) 0.179 2.084 ( -0.019 -0.019 0.007) 0.028 2.405 ( 1.258 1.258 1.150) 2.118 2.413 ( 0.632 0.632 1.012) 1.350 2.504 ( -0.405 -0.405 1.330) 1.447 2.510 ( -0.837 -0.837 1.255) 1.725 2.899 ( 0.121 0.121 1.473) 1.483 2.916 ( -1.517 -1.517 1.612) 2.683 3.342 ( 3.182 3.182 1.925) 4.894 3.382 ( 0.561 0.561 3.283) 3.378 3.413 ( 6.836 6.836 -0.446) 9.678 3.556 ( 0.845 0.845 1.043) 1.586 3.581 ( -4.286 -4.286 0.649) 6.096 3.633 ( -3.397 -3.397 -0.136) 4.806 3.703 ( 1.197 1.197 -0.245) 1.711 3.720 ( -0.653 -0.653 0.207) 0.946 3.780 ( 1.778 1.778 2.863) 3.811 3.803 ( -0.096 -0.096 3.192) 3.195 3.882 ( 0.589 0.589 1.306) 1.549 3.897 ( -0.855 -0.855 1.198) 1.702 4.196 ( 2.333 2.333 3.718) 4.971 4.256 ( -3.228 -3.228 2.477) 5.193 4.438 ( 1.690 1.690 4.605) 5.189 4.487 ( -2.846 -2.846 4.731) 6.212 4.497 ( 1.317 1.317 -1.210) 2.221 4.508 ( 0.265 0.265 -1.348) 1.399 4.630 ( -0.282 -0.282 -2.001) 2.040 4.637 ( -1.183 -1.183 -2.637) 3.123 5.314 ( 0.463 0.463 -1.142) 1.316 5.320 ( -0.095 -0.095 0.210) 0.249 5.520 ( 2.545 2.545 0.402) 3.621 5.544 ( 0.115 0.115 -1.185) 1.196 6.128 ( -0.555 -0.555 2.587) 2.703 6.133 ( -1.054 -1.054 2.579) 2.979 6.177 ( -0.034 -0.034 2.121) 2.122 6.182 ( -0.504 -0.504 1.884) 2.014 8.222 ( 1.274 1.274 3.177) 3.652 8.223 ( 1.262 1.262 3.101) 3.578 8.550 ( -0.692 -0.692 5.464) 5.551 8.553 ( -0.915 -0.915 5.384) 5.537 8.686 ( 0.790 0.790 1.319) 1.728 8.700 ( -0.442 -0.442 1.046) 1.219 9.009 ( 0.575 0.575 2.986) 3.095 9.019 ( -0.363 -0.363 2.894) 2.940 9.235 ( -0.734 -0.734 0.304) 1.081 9.244 ( -1.539 -1.539 0.304) 2.198 9.431 ( 1.061 1.061 0.346) 1.540 9.448 ( -0.508 -0.508 0.063) 0.721 9.763 ( 0.234 0.234 -1.810) 1.840 9.784 ( -1.770 -1.770 -1.734) 3.046 9.952 ( 1.272 1.272 -3.054) 3.544 9.968 ( -0.264 -0.264 -3.005) 3.028 11.337 ( 0.173 0.173 0.767) 0.805 11.345 ( -0.604 -0.604 1.034) 1.341 11.394 ( 0.606 0.606 0.270) 0.898 11.402 ( -0.140 -0.140 0.283) 0.345 13.033 ( 0.315 0.315 3.116) 3.147 13.036 ( 0.012 0.012 3.078) 3.078 13.074 ( 0.767 0.767 3.245) 3.421 13.079 ( 0.276 0.276 3.249) 3.273 13.983 ( -0.253 -0.253 1.676) 1.714 14.010 ( -2.922 -2.922 1.976) 4.580 14.268 ( 5.638 5.638 1.004) 8.037 14.376 ( -0.858 -0.858 0.846) 1.479 14.430 ( -1.346 -1.346 1.425) 2.378 14.534 ( -7.400 -7.400 0.607) 10.483 14.869 ( 0.468 0.468 2.994) 3.067 14.887 ( -1.230 -1.230 3.122) 3.575 15.035 ( 1.275 1.275 -0.857) 1.996 15.056 ( -0.857 -0.857 -1.105) 1.640 15.110 ( 2.912 2.912 -0.762) 4.188 15.135 ( 0.486 0.486 -0.531) 0.869 16.034 ( 3.748 3.748 -0.100) 5.302 16.066 ( 1.465 1.465 0.106) 2.074 16.229 ( -1.546 -1.546 0.178) 2.194 16.252 ( -2.875 -2.875 0.473) 4.094 16.566 ( 1.389 1.389 -2.401) 3.102 16.574 ( 0.676 0.676 -3.109) 3.252 16.859 ( 0.201 0.201 -0.932) 0.974 16.878 ( -1.538 -1.538 -2.690) 3.460 17.732 ( 0.547 0.547 -3.016) 3.114 17.739 ( 0.051 0.051 -2.410) 2.411 17.743 ( 0.391 0.391 -3.472) 3.516 17.753 ( -0.249 -0.249 -2.935) 2.956 =================== 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 3/31500 10.0 567.492 567.492 511.776 0.000 0.000 0.000 3/31500 20.0 123.621 123.621 156.918 0.000 0.000 0.000 3/31500 30.0 46.979 46.979 74.353 0.000 0.000 0.000 3/31500 40.0 26.576 26.576 48.994 0.000 0.000 0.000 3/31500 50.0 18.354 18.354 37.250 0.000 0.000 0.000 3/31500 60.0 14.050 14.050 30.263 0.000 0.000 0.000 3/31500 70.0 11.399 11.399 25.513 0.000 0.000 0.000 3/31500 80.0 9.588 9.588 22.027 0.000 0.000 0.000 3/31500 90.0 8.264 8.264 19.343 0.000 0.000 0.000 3/31500 100.0 7.250 7.250 17.210 0.000 0.000 0.000 3/31500 110.0 6.449 6.449 15.474 0.000 0.000 0.000 3/31500 120.0 5.799 5.799 14.038 0.000 0.000 0.000 3/31500 130.0 5.263 5.263 12.832 0.000 0.000 0.000 3/31500 140.0 4.813 4.813 11.808 0.000 0.000 0.000 3/31500 150.0 4.432 4.432 10.929 0.000 0.000 0.000 3/31500 160.0 4.104 4.104 10.168 0.000 0.000 0.000 3/31500 170.0 3.820 3.820 9.504 0.000 0.000 0.000 3/31500 180.0 3.572 3.572 8.920 0.000 0.000 0.000 3/31500 190.0 3.354 3.354 8.402 0.000 0.000 0.000 3/31500 200.0 3.161 3.161 7.941 0.000 0.000 0.000 3/31500 210.0 2.988 2.988 7.528 0.000 0.000 0.000 3/31500 220.0 2.833 2.833 7.156 0.000 0.000 0.000 3/31500 230.0 2.694 2.694 6.819 0.000 0.000 0.000 3/31500 240.0 2.568 2.568 6.513 0.000 0.000 0.000 3/31500 250.0 2.453 2.453 6.233 0.000 0.000 0.000 3/31500 260.0 2.348 2.348 5.976 0.000 0.000 0.000 3/31500 270.0 2.252 2.252 5.740 0.000 0.000 0.000 3/31500 280.0 2.163 2.163 5.523 0.000 0.000 0.000 3/31500 290.0 2.081 2.081 5.321 0.000 0.000 0.000 3/31500 300.0 2.006 2.006 5.134 0.000 0.000 0.000 3/31500 310.0 1.935 1.935 4.959 0.000 0.000 0.000 3/31500 320.0 1.870 1.870 4.797 0.000 0.000 0.000 3/31500 330.0 1.809 1.809 4.645 0.000 0.000 0.000 3/31500 340.0 1.752 1.752 4.502 0.000 0.000 0.000 3/31500 350.0 1.698 1.698 4.368 0.000 0.000 0.000 3/31500 360.0 1.648 1.648 4.242 0.000 0.000 0.000 3/31500 370.0 1.601 1.601 4.123 0.000 0.000 0.000 3/31500 380.0 1.556 1.556 4.011 0.000 0.000 0.000 3/31500 390.0 1.514 1.514 3.904 0.000 0.000 0.000 3/31500 400.0 1.474 1.474 3.804 0.000 0.000 0.000 3/31500 410.0 1.436 1.436 3.708 0.000 0.000 0.000 3/31500 420.0 1.400 1.400 3.617 0.000 0.000 0.000 3/31500 430.0 1.366 1.366 3.531 0.000 0.000 0.000 3/31500 440.0 1.333 1.333 3.449 0.000 0.000 0.000 3/31500 450.0 1.302 1.302 3.370 0.000 0.000 0.000 3/31500 460.0 1.273 1.273 3.295 0.000 0.000 0.000 3/31500 470.0 1.245 1.245 3.224 0.000 0.000 0.000 3/31500 480.0 1.218 1.218 3.155 0.000 0.000 0.000 3/31500 490.0 1.192 1.192 3.089 0.000 0.000 0.000 3/31500 500.0 1.167 1.167 3.026 0.000 0.000 0.000 3/31500 510.0 1.144 1.144 2.966 0.000 0.000 0.000 3/31500 520.0 1.121 1.121 2.908 0.000 0.000 0.000 3/31500 530.0 1.099 1.099 2.852 0.000 0.000 0.000 3/31500 540.0 1.078 1.078 2.798 0.000 0.000 0.000 3/31500 550.0 1.058 1.058 2.747 0.000 0.000 0.000 3/31500 560.0 1.039 1.039 2.697 0.000 0.000 0.000 3/31500 570.0 1.020 1.020 2.649 0.000 0.000 0.000 3/31500 580.0 1.002 1.002 2.603 0.000 0.000 0.000 3/31500 590.0 0.984 0.984 2.558 0.000 0.000 0.000 3/31500 600.0 0.968 0.968 2.515 0.000 0.000 0.000 3/31500 610.0 0.951 0.951 2.473 0.000 0.000 0.000 3/31500 620.0 0.936 0.936 2.433 0.000 0.000 0.000 3/31500 630.0 0.921 0.921 2.394 0.000 0.000 0.000 3/31500 640.0 0.906 0.906 2.356 0.000 0.000 0.000 3/31500 650.0 0.892 0.892 2.320 0.000 0.000 0.000 3/31500 660.0 0.878 0.878 2.284 0.000 0.000 0.000 3/31500 670.0 0.864 0.864 2.250 0.000 0.000 0.000 3/31500 680.0 0.852 0.852 2.216 0.000 0.000 0.000 3/31500 690.0 0.839 0.839 2.184 0.000 0.000 0.000 3/31500 700.0 0.827 0.827 2.153 0.000 0.000 0.000 3/31500 710.0 0.815 0.815 2.122 0.000 0.000 0.000 3/31500 720.0 0.803 0.803 2.092 0.000 0.000 0.000 3/31500 730.0 0.792 0.792 2.063 0.000 0.000 0.000 3/31500 740.0 0.781 0.781 2.035 0.000 0.000 0.000 3/31500 750.0 0.771 0.771 2.008 0.000 0.000 0.000 3/31500 760.0 0.761 0.761 1.981 0.000 0.000 0.000 3/31500 770.0 0.751 0.751 1.956 0.000 0.000 0.000 3/31500 780.0 0.741 0.741 1.930 0.000 0.000 0.000 3/31500 790.0 0.731 0.731 1.906 0.000 0.000 0.000 3/31500 800.0 0.722 0.722 1.882 0.000 0.000 0.000 3/31500 810.0 0.713 0.713 1.859 0.000 0.000 0.000 3/31500 820.0 0.704 0.704 1.836 0.000 0.000 0.000 3/31500 830.0 0.696 0.696 1.814 0.000 0.000 0.000 3/31500 840.0 0.687 0.687 1.792 0.000 0.000 0.000 3/31500 850.0 0.679 0.679 1.771 0.000 0.000 0.000 3/31500 860.0 0.671 0.671 1.750 0.000 0.000 0.000 3/31500 870.0 0.663 0.663 1.730 0.000 0.000 0.000 3/31500 880.0 0.656 0.656 1.710 0.000 0.000 0.000 3/31500 890.0 0.648 0.648 1.691 0.000 0.000 0.000 3/31500 900.0 0.641 0.641 1.672 0.000 0.000 0.000 3/31500 910.0 0.634 0.634 1.654 0.000 0.000 0.000 3/31500 920.0 0.627 0.627 1.636 0.000 0.000 0.000 3/31500 930.0 0.620 0.620 1.618 0.000 0.000 0.000 3/31500 940.0 0.613 0.613 1.601 0.000 0.000 0.000 3/31500 950.0 0.607 0.607 1.584 0.000 0.000 0.000 3/31500 960.0 0.601 0.601 1.567 0.000 0.000 0.000 3/31500 970.0 0.594 0.594 1.551 0.000 0.000 0.000 3/31500 980.0 0.588 0.588 1.535 0.000 0.000 0.000 3/31500 990.0 0.582 0.582 1.520 0.000 0.000 0.000 3/31500 1000.0 0.576 0.576 1.504 0.000 0.000 0.000 3/31500 Thermal conductivity related properties were written into "kappa-m5515.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:33:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|