# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/533ad6d8-7597-413c-969e-ef8fa07ea1cb/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for Na4SnS4 / P-42_1c (114) / materials id 29628](https://mdr.nims.go.jp/datasets/488bee8d-c493-47e6-9ebb-e212a39cdf79) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 08:17:19]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-42_1c (114)Number of symmetry operations in supercell: 64------------------------------ primitive cell ------------------------------Lattice vectors: a 7.787066410000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.787066410000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.930394170000000Atomic positions (fractional): *1 Na 0.40870103925737 0.19708288438815 0.03022650184351 22.990 2 Na 0.19708288438815 0.59129896074263 0.96977349815649 22.990 3 Na 0.80291711561185 0.40870103925737 0.96977349815649 22.990 4 Na 0.59129896074263 0.80291711561185 0.03022650184351 22.990 5 Na 0.09129896074263 0.69708288438815 0.46977349815649 22.990 6 Na 0.90870103925737 0.30291711561186 0.46977349815649 22.990 7 Na 0.69708288438815 0.90870103925737 0.53022650184351 22.990 8 Na 0.30291711561186 0.09129896074263 0.53022650184351 22.990 *9 S 0.59545721576677 0.25903870075666 0.68951360817544 32.065 10 S 0.40454278423323 0.74096129924334 0.68951360817544 32.065 11 S 0.75903870075666 0.09545721576677 0.18951360817544 32.065 12 S 0.09545721576677 0.24096129924334 0.81048639182456 32.065 13 S 0.90454278423323 0.75903870075666 0.81048639182456 32.065 14 S 0.24096129924334 0.90454278423323 0.18951360817544 32.065 15 S 0.74096129924334 0.59545721576677 0.31048639182456 32.065 16 S 0.25903870075666 0.40454278423323 0.31048639182456 32.065 *17 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 18 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710-------------------------------- unit cell ---------------------------------Lattice vectors: a 7.787066410000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.787066410000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.930394170000000Atomic positions (fractional): *1 Na 0.40870103925737 0.19708288438815 0.03022650184351 22.990 > 1 2 Na 0.19708288438815 0.59129896074263 0.96977349815649 22.990 > 2 3 Na 0.80291711561185 0.40870103925737 0.96977349815649 22.990 > 3 4 Na 0.59129896074263 0.80291711561185 0.03022650184351 22.990 > 4 5 Na 0.09129896074263 0.69708288438815 0.46977349815649 22.990 > 5 6 Na 0.90870103925737 0.30291711561186 0.46977349815649 22.990 > 6 7 Na 0.69708288438815 0.90870103925737 0.53022650184351 22.990 > 7 8 Na 0.30291711561186 0.09129896074263 0.53022650184351 22.990 > 8 *9 S 0.59545721576677 0.25903870075666 0.68951360817544 32.065 > 9 10 S 0.40454278423323 0.74096129924334 0.68951360817544 32.065 > 10 11 S 0.75903870075666 0.09545721576677 0.18951360817544 32.065 > 11 12 S 0.09545721576677 0.24096129924334 0.81048639182456 32.065 > 12 13 S 0.90454278423323 0.75903870075666 0.81048639182456 32.065 > 13 14 S 0.24096129924334 0.90454278423323 0.18951360817544 32.065 > 14 15 S 0.74096129924334 0.59545721576677 0.31048639182456 32.065 > 15 16 S 0.25903870075666 0.40454278423323 0.31048639182456 32.065 > 16 *17 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 17 18 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 18-------------------------------- super cell --------------------------------Lattice vectors: a 15.574132820000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.574132820000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.860788339999999Atomic positions (fractional): *1 Na 0.20435051962868 0.09854144219407 0.01511325092175 22.990 > 1 2 Na 0.70435051962868 0.09854144219407 0.01511325092175 22.990 > 1 3 Na 0.20435051962868 0.59854144219407 0.01511325092175 22.990 > 1 4 Na 0.70435051962868 0.59854144219407 0.01511325092175 22.990 > 1 5 Na 0.20435051962868 0.09854144219407 0.51511325092175 22.990 > 1 6 Na 0.70435051962868 0.09854144219407 0.51511325092175 22.990 > 1 7 Na 0.20435051962868 0.59854144219407 0.51511325092175 22.990 > 1 8 Na 0.70435051962868 0.59854144219407 0.51511325092175 22.990 > 1 9 Na 0.09854144219407 0.29564948037132 0.48488674907825 22.990 > 2 10 Na 0.59854144219407 0.29564948037132 0.48488674907825 22.990 > 2 11 Na 0.09854144219407 0.79564948037132 0.48488674907825 22.990 > 2 12 Na 0.59854144219407 0.79564948037132 0.48488674907825 22.990 > 2 13 Na 0.09854144219407 0.29564948037132 0.98488674907825 22.990 > 2 14 Na 0.59854144219407 0.29564948037132 0.98488674907825 22.990 > 2 15 Na 0.09854144219407 0.79564948037132 0.98488674907825 22.990 > 2 16 Na 0.59854144219407 0.79564948037132 0.98488674907825 22.990 > 2 17 Na 0.40145855780593 0.20435051962868 0.48488674907825 22.990 > 3 18 Na 0.90145855780593 0.20435051962868 0.48488674907825 22.990 > 3 19 Na 0.40145855780593 0.70435051962868 0.48488674907825 22.990 > 3 20 Na 0.90145855780593 0.70435051962868 0.48488674907825 22.990 > 3 21 Na 0.40145855780593 0.20435051962868 0.98488674907825 22.990 > 3 22 Na 0.90145855780593 0.20435051962868 0.98488674907825 22.990 > 3 23 Na 0.40145855780593 0.70435051962868 0.98488674907825 22.990 > 3 24 Na 0.90145855780593 0.70435051962868 0.98488674907825 22.990 > 3 25 Na 0.29564948037132 0.40145855780593 0.01511325092175 22.990 > 4 26 Na 0.79564948037132 0.40145855780593 0.01511325092175 22.990 > 4 27 Na 0.29564948037132 0.90145855780593 0.01511325092175 22.990 > 4 28 Na 0.79564948037132 0.90145855780593 0.01511325092175 22.990 > 4 29 Na 0.29564948037132 0.40145855780593 0.51511325092175 22.990 > 4 30 Na 0.79564948037132 0.40145855780593 0.51511325092175 22.990 > 4 31 Na 0.29564948037132 0.90145855780593 0.51511325092175 22.990 > 4 32 Na 0.79564948037132 0.90145855780593 0.51511325092175 22.990 > 4 33 Na 0.04564948037132 0.34854144219407 0.23488674907825 22.990 > 5 34 Na 0.54564948037132 0.34854144219407 0.23488674907825 22.990 > 5 35 Na 0.04564948037132 0.84854144219407 0.23488674907825 22.990 > 5 36 Na 0.54564948037132 0.84854144219407 0.23488674907825 22.990 > 5 37 Na 0.04564948037132 0.34854144219407 0.73488674907825 22.990 > 5 38 Na 0.54564948037132 0.34854144219407 0.73488674907825 22.990 > 5 39 Na 0.04564948037132 0.84854144219407 0.73488674907825 22.990 > 5 40 Na 0.54564948037132 0.84854144219407 0.73488674907825 22.990 > 5 41 Na 0.45435051962868 0.15145855780593 0.23488674907825 22.990 > 6 42 Na 0.95435051962868 0.15145855780593 0.23488674907825 22.990 > 6 43 Na 0.45435051962868 0.65145855780593 0.23488674907825 22.990 > 6 44 Na 0.95435051962868 0.65145855780593 0.23488674907825 22.990 > 6 45 Na 0.45435051962868 0.15145855780593 0.73488674907825 22.990 > 6 46 Na 0.95435051962868 0.15145855780593 0.73488674907825 22.990 > 6 47 Na 0.45435051962868 0.65145855780593 0.73488674907825 22.990 > 6 48 Na 0.95435051962868 0.65145855780593 0.73488674907825 22.990 > 6 49 Na 0.34854144219407 0.45435051962868 0.26511325092175 22.990 > 7 50 Na 0.84854144219407 0.45435051962868 0.26511325092175 22.990 > 7 51 Na 0.34854144219407 0.95435051962868 0.26511325092175 22.990 > 7 52 Na 0.84854144219407 0.95435051962868 0.26511325092175 22.990 > 7 53 Na 0.34854144219407 0.45435051962868 0.76511325092175 22.990 > 7 54 Na 0.84854144219407 0.45435051962868 0.76511325092175 22.990 > 7 55 Na 0.34854144219407 0.95435051962868 0.76511325092175 22.990 > 7 56 Na 0.84854144219407 0.95435051962868 0.76511325092175 22.990 > 7 57 Na 0.15145855780593 0.04564948037132 0.26511325092175 22.990 > 8 58 Na 0.65145855780593 0.04564948037132 0.26511325092175 22.990 > 8 59 Na 0.15145855780593 0.54564948037132 0.26511325092175 22.990 > 8 60 Na 0.65145855780593 0.54564948037132 0.26511325092175 22.990 > 8 61 Na 0.15145855780593 0.04564948037132 0.76511325092175 22.990 > 8 62 Na 0.65145855780593 0.04564948037132 0.76511325092175 22.990 > 8 63 Na 0.15145855780593 0.54564948037132 0.76511325092175 22.990 > 8 64 Na 0.65145855780593 0.54564948037132 0.76511325092175 22.990 > 8 *65 S 0.29772860788339 0.12951935037833 0.34475680408772 32.065 > 9 66 S 0.79772860788339 0.12951935037833 0.34475680408772 32.065 > 9 67 S 0.29772860788339 0.62951935037833 0.34475680408772 32.065 > 9 68 S 0.79772860788339 0.62951935037833 0.34475680408772 32.065 > 9 69 S 0.29772860788339 0.12951935037833 0.84475680408772 32.065 > 9 70 S 0.79772860788339 0.12951935037833 0.84475680408772 32.065 > 9 71 S 0.29772860788339 0.62951935037833 0.84475680408772 32.065 > 9 72 S 0.79772860788339 0.62951935037833 0.84475680408772 32.065 > 9 73 S 0.20227139211661 0.37048064962167 0.34475680408772 32.065 > 10 74 S 0.70227139211661 0.37048064962167 0.34475680408772 32.065 > 10 75 S 0.20227139211661 0.87048064962167 0.34475680408772 32.065 > 10 76 S 0.70227139211661 0.87048064962167 0.34475680408772 32.065 > 10 77 S 0.20227139211661 0.37048064962167 0.84475680408772 32.065 > 10 78 S 0.70227139211661 0.37048064962167 0.84475680408772 32.065 > 10 79 S 0.20227139211661 0.87048064962167 0.84475680408772 32.065 > 10 80 S 0.70227139211661 0.87048064962167 0.84475680408772 32.065 > 10 81 S 0.37951935037833 0.04772860788339 0.09475680408772 32.065 > 11 82 S 0.87951935037833 0.04772860788339 0.09475680408772 32.065 > 11 83 S 0.37951935037833 0.54772860788339 0.09475680408772 32.065 > 11 84 S 0.87951935037833 0.54772860788339 0.09475680408772 32.065 > 11 85 S 0.37951935037833 0.04772860788339 0.59475680408772 32.065 > 11 86 S 0.87951935037833 0.04772860788339 0.59475680408772 32.065 > 11 87 S 0.37951935037833 0.54772860788339 0.59475680408772 32.065 > 11 88 S 0.87951935037833 0.54772860788339 0.59475680408772 32.065 > 11 89 S 0.04772860788339 0.12048064962167 0.40524319591228 32.065 > 12 90 S 0.54772860788339 0.12048064962167 0.40524319591228 32.065 > 12 91 S 0.04772860788339 0.62048064962167 0.40524319591228 32.065 > 12 92 S 0.54772860788339 0.62048064962167 0.40524319591228 32.065 > 12 93 S 0.04772860788339 0.12048064962167 0.90524319591228 32.065 > 12 94 S 0.54772860788339 0.12048064962167 0.90524319591228 32.065 > 12 95 S 0.04772860788339 0.62048064962167 0.90524319591228 32.065 > 12 96 S 0.54772860788339 0.62048064962167 0.90524319591228 32.065 > 12 97 S 0.45227139211661 0.37951935037833 0.40524319591228 32.065 > 13 98 S 0.95227139211661 0.37951935037833 0.40524319591228 32.065 > 13 99 S 0.45227139211661 0.87951935037833 0.40524319591228 32.065 > 13 100 S 0.95227139211661 0.87951935037833 0.40524319591228 32.065 > 13 101 S 0.45227139211661 0.37951935037833 0.90524319591228 32.065 > 13 102 S 0.95227139211661 0.37951935037833 0.90524319591228 32.065 > 13 103 S 0.45227139211661 0.87951935037833 0.90524319591228 32.065 > 13 104 S 0.95227139211661 0.87951935037833 0.90524319591228 32.065 > 13 105 S 0.12048064962167 0.45227139211661 0.09475680408772 32.065 > 14 106 S 0.62048064962167 0.45227139211661 0.09475680408772 32.065 > 14 107 S 0.12048064962167 0.95227139211661 0.09475680408772 32.065 > 14 108 S 0.62048064962167 0.95227139211661 0.09475680408772 32.065 > 14 109 S 0.12048064962167 0.45227139211661 0.59475680408772 32.065 > 14 110 S 0.62048064962167 0.45227139211661 0.59475680408772 32.065 > 14 111 S 0.12048064962167 0.95227139211661 0.59475680408772 32.065 > 14 112 S 0.62048064962167 0.95227139211661 0.59475680408772 32.065 > 14 113 S 0.37048064962167 0.29772860788339 0.15524319591228 32.065 > 15 114 S 0.87048064962167 0.29772860788339 0.15524319591228 32.065 > 15 115 S 0.37048064962167 0.79772860788339 0.15524319591228 32.065 > 15 116 S 0.87048064962167 0.79772860788339 0.15524319591228 32.065 > 15 117 S 0.37048064962167 0.29772860788339 0.65524319591228 32.065 > 15 118 S 0.87048064962167 0.29772860788339 0.65524319591228 32.065 > 15 119 S 0.37048064962167 0.79772860788339 0.65524319591228 32.065 > 15 120 S 0.87048064962167 0.79772860788339 0.65524319591228 32.065 > 15 121 S 0.12951935037833 0.20227139211661 0.15524319591228 32.065 > 16 122 S 0.62951935037833 0.20227139211661 0.15524319591228 32.065 > 16 123 S 0.12951935037833 0.70227139211661 0.15524319591228 32.065 > 16 124 S 0.62951935037833 0.70227139211661 0.15524319591228 32.065 > 16 125 S 0.12951935037833 0.20227139211661 0.65524319591228 32.065 > 16 126 S 0.62951935037833 0.20227139211661 0.65524319591228 32.065 > 16 127 S 0.12951935037833 0.70227139211661 0.65524319591228 32.065 > 16 128 S 0.62951935037833 0.70227139211661 0.65524319591228 32.065 > 16 *129 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 17 130 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 17 131 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 17 132 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 17 133 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 17 134 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 17 135 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 17 136 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 17 137 Sn 0.25000000000000 0.25000000000000 0.25000000000000 118.710 > 18 138 Sn 0.75000000000000 0.25000000000000 0.25000000000000 118.710 > 18 139 Sn 0.25000000000000 0.75000000000000 0.25000000000000 118.710 > 18 140 Sn 0.75000000000000 0.75000000000000 0.25000000000000 118.710 > 18 141 Sn 0.25000000000000 0.25000000000000 0.75000000000000 118.710 > 18 142 Sn 0.75000000000000 0.25000000000000 0.75000000000000 118.710 > 18 143 Sn 0.25000000000000 0.75000000000000 0.75000000000000 118.710 > 18 144 Sn 0.75000000000000 0.75000000000000 0.75000000000000 118.710 > 18----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.2911394 0.0000000 0.0000000 0.0000000 4.2911394 0.0000000 0.0000000 0.0000000 4.2053501-------------------------- Born effective charges -------------------------- 1 Na 1.2666587 0.0766218 0.1028101 0.0548715 0.9407513 -0.0078187 -0.1880626 0.1468305 1.1279595 2 Na 0.9407513 -0.0548715 0.0078187 -0.0766218 1.2666587 0.1028101 -0.1468305 -0.1880626 1.1279595 3 Na 0.9407513 -0.0548715 -0.0078187 -0.0766218 1.2666587 -0.1028101 0.1468305 0.1880626 1.1279595 4 Na 1.2666587 0.0766218 -0.1028101 0.0548715 0.9407513 0.0078187 0.1880626 -0.1468305 1.1279595 5 Na 1.2666587 -0.0766218 0.1028101 -0.0548715 0.9407513 0.0078187 -0.1880626 -0.1468305 1.1279595 6 Na 1.2666587 -0.0766218 -0.1028101 -0.0548715 0.9407513 -0.0078187 0.1880626 0.1468305 1.1279595 7 Na 0.9407513 0.0548715 -0.0078187 0.0766218 1.2666587 0.1028101 0.1468305 -0.1880626 1.1279595 8 Na 0.9407513 0.0548715 0.0078187 0.0766218 1.2666587 -0.1028101 -0.1468305 0.1880626 1.1279595 9 S -1.5605765 0.2701449 -0.0626625 0.1605876 -2.1212207 0.4024934 -0.0862326 0.3202072 -1.7085010 10 S -1.5605765 0.2701449 0.0626625 0.1605876 -2.1212207 -0.4024934 0.0862326 -0.3202072 -1.7085010 11 S -2.1212207 0.1605876 0.4024934 0.2701449 -1.5605765 -0.0626625 0.3202072 -0.0862326 -1.7085010 12 S -1.5605765 -0.2701449 0.0626625 -0.1605876 -2.1212207 0.4024934 0.0862326 0.3202072 -1.7085010 13 S -1.5605765 -0.2701449 -0.0626625 -0.1605876 -2.1212207 -0.4024934 -0.0862326 -0.3202072 -1.7085010 14 S -2.1212207 0.1605876 -0.4024934 0.2701449 -1.5605765 0.0626625 -0.3202072 0.0862326 -1.7085010 15 S -2.1212207 -0.1605876 0.4024934 -0.2701449 -1.5605765 0.0626625 0.3202072 0.0862326 -1.7085010 16 S -2.1212207 -0.1605876 -0.4024934 -0.2701449 -1.5605765 -0.0626625 -0.3202072 -0.0862326 -1.7085010 17 Sn 2.9487745 0.0565839 0.0000000 -0.0565839 2.9487745 0.0000000 0.0000000 0.0000000 2.3221661 18 Sn 2.9487745 -0.0565839 0.0000000 0.0565839 2.9487745 0.0000000 0.0000000 0.0000000 2.3221661----------------------------------------------------------------------------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: 432/432Permutation basis: 12204/12204Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 1513Number of blocks in projector: 1513Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 644Use submatrix version of eigh solver.(1) Block: 500 / 644 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found.(1) 492 eigenvectors found.(1) Block: 644 / 644(1) 136 eigenvectors found.(1) Complementary block size: 16(1) Compute compressed projector.(1) Use standard solver.(1) 8 eigenvectors found.--- Eigsh_solver_block: 2 / 4 ---Block_size: 362Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 324Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 183Use standard eigh solver.Tree of FC basis block matrices:- (1513, 1492), data: False|-- (183, 180), data: True|-- (324, 319), data: True|-- (362, 357), data: True|-- (644, 636), data: False |-- (644, 8), data: (644, 16) @ (16, 8) |-- (144, 136), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True-----Solver_atoms: 1 -- 144 / 144Time (Solver_compr_matrix_reshape): 0.009Solver_block: 100 / 320 - Time: 2.752Solver_block: 200 / 320 - Time: 2.727Solver_block: 300 / 320 - Time: 2.719Solver_block: 320 / 320 - Time: 0.630Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 8.870--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432Permutation basis: 12204/12204Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 1513Number of blocks in projector: 1513Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 644Use submatrix version of eigh solver.(1) Block: 500 / 644 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found.(1) 492 eigenvectors found.(1) Block: 644 / 644(1) 136 eigenvectors found.(1) Complementary block size: 16(1) Compute compressed projector.(1) Use standard solver.(1) 8 eigenvectors found.--- Eigsh_solver_block: 2 / 4 ---Block_size: 362Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 324Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 183Use standard eigh solver.Tree of FC basis block matrices:- (1513, 1492), data: False|-- (183, 180), data: True|-- (324, 319), data: True|-- (362, 357), data: True|-- (644, 636), data: False |-- (644, 8), data: (644, 16) @ (16, 8) |-- (144, 136), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 08:17:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 08:17:45]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-42_1c (114)------------------------------ primitive cell ------------------------------Lattice vectors: a 7.787066410000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.787066410000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.930394170000000Atomic positions (fractional): 1 Na 0.40870103925737 0.19708288438815 0.03022650184351 22.990 2 Na 0.19708288438815 0.59129896074263 0.96977349815649 22.990 3 Na 0.80291711561185 0.40870103925737 0.96977349815649 22.990 4 Na 0.59129896074263 0.80291711561185 0.03022650184351 22.990 5 Na 0.09129896074263 0.69708288438815 0.46977349815649 22.990 6 Na 0.90870103925737 0.30291711561186 0.46977349815649 22.990 7 Na 0.69708288438815 0.90870103925737 0.53022650184351 22.990 8 Na 0.30291711561186 0.09129896074263 0.53022650184351 22.990 9 S 0.59545721576677 0.25903870075666 0.68951360817544 32.065 10 S 0.40454278423323 0.74096129924334 0.68951360817544 32.065 11 S 0.75903870075666 0.09545721576677 0.18951360817544 32.065 12 S 0.09545721576677 0.24096129924334 0.81048639182456 32.065 13 S 0.90454278423323 0.75903870075666 0.81048639182456 32.065 14 S 0.24096129924334 0.90454278423323 0.18951360817544 32.065 15 S 0.74096129924334 0.59545721576677 0.31048639182456 32.065 16 S 0.25903870075666 0.40454278423323 0.31048639182456 32.065 17 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 18 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710-------------------------------- supercell ---------------------------------Lattice vectors: a 15.574132820000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.574132820000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.860788339999999Atomic positions (fractional): 1 Na 0.20435051962868 0.09854144219407 0.01511325092175 22.990 > 1 2 Na 0.70435051962868 0.09854144219407 0.01511325092175 22.990 > 1 3 Na 0.20435051962868 0.59854144219407 0.01511325092175 22.990 > 1 4 Na 0.70435051962868 0.59854144219407 0.01511325092175 22.990 > 1 5 Na 0.20435051962868 0.09854144219407 0.51511325092175 22.990 > 1 6 Na 0.70435051962868 0.09854144219407 0.51511325092175 22.990 > 1 7 Na 0.20435051962868 0.59854144219407 0.51511325092175 22.990 > 1 8 Na 0.70435051962868 0.59854144219407 0.51511325092175 22.990 > 1 9 Na 0.09854144219407 0.29564948037132 0.48488674907825 22.990 > 9 10 Na 0.59854144219407 0.29564948037132 0.48488674907825 22.990 > 9 11 Na 0.09854144219407 0.79564948037132 0.48488674907825 22.990 > 9 12 Na 0.59854144219407 0.79564948037132 0.48488674907825 22.990 > 9 13 Na 0.09854144219407 0.29564948037132 0.98488674907825 22.990 > 9 14 Na 0.59854144219407 0.29564948037132 0.98488674907825 22.990 > 9 15 Na 0.09854144219407 0.79564948037132 0.98488674907825 22.990 > 9 16 Na 0.59854144219407 0.79564948037132 0.98488674907825 22.990 > 9 17 Na 0.40145855780593 0.20435051962868 0.48488674907825 22.990 > 17 18 Na 0.90145855780593 0.20435051962868 0.48488674907825 22.990 > 17 19 Na 0.40145855780593 0.70435051962868 0.48488674907825 22.990 > 17 20 Na 0.90145855780593 0.70435051962868 0.48488674907825 22.990 > 17 21 Na 0.40145855780593 0.20435051962868 0.98488674907825 22.990 > 17 22 Na 0.90145855780593 0.20435051962868 0.98488674907825 22.990 > 17 23 Na 0.40145855780593 0.70435051962868 0.98488674907825 22.990 > 17 24 Na 0.90145855780593 0.70435051962868 0.98488674907825 22.990 > 17 25 Na 0.29564948037132 0.40145855780593 0.01511325092175 22.990 > 25 26 Na 0.79564948037132 0.40145855780593 0.01511325092175 22.990 > 25 27 Na 0.29564948037132 0.90145855780593 0.01511325092175 22.990 > 25 28 Na 0.79564948037132 0.90145855780593 0.01511325092175 22.990 > 25 29 Na 0.29564948037132 0.40145855780593 0.51511325092175 22.990 > 25 30 Na 0.79564948037132 0.40145855780593 0.51511325092175 22.990 > 25 31 Na 0.29564948037132 0.90145855780593 0.51511325092175 22.990 > 25 32 Na 0.79564948037132 0.90145855780593 0.51511325092175 22.990 > 25 33 Na 0.04564948037132 0.34854144219407 0.23488674907825 22.990 > 33 34 Na 0.54564948037132 0.34854144219407 0.23488674907825 22.990 > 33 35 Na 0.04564948037132 0.84854144219407 0.23488674907825 22.990 > 33 36 Na 0.54564948037132 0.84854144219407 0.23488674907825 22.990 > 33 37 Na 0.04564948037132 0.34854144219407 0.73488674907825 22.990 > 33 38 Na 0.54564948037132 0.34854144219407 0.73488674907825 22.990 > 33 39 Na 0.04564948037132 0.84854144219407 0.73488674907825 22.990 > 33 40 Na 0.54564948037132 0.84854144219407 0.73488674907825 22.990 > 33 41 Na 0.45435051962868 0.15145855780593 0.23488674907825 22.990 > 41 42 Na 0.95435051962868 0.15145855780593 0.23488674907825 22.990 > 41 43 Na 0.45435051962868 0.65145855780593 0.23488674907825 22.990 > 41 44 Na 0.95435051962868 0.65145855780593 0.23488674907825 22.990 > 41 45 Na 0.45435051962868 0.15145855780593 0.73488674907825 22.990 > 41 46 Na 0.95435051962868 0.15145855780593 0.73488674907825 22.990 > 41 47 Na 0.45435051962868 0.65145855780593 0.73488674907825 22.990 > 41 48 Na 0.95435051962868 0.65145855780593 0.73488674907825 22.990 > 41 49 Na 0.34854144219407 0.45435051962868 0.26511325092175 22.990 > 49 50 Na 0.84854144219407 0.45435051962868 0.26511325092175 22.990 > 49 51 Na 0.34854144219407 0.95435051962868 0.26511325092175 22.990 > 49 52 Na 0.84854144219407 0.95435051962868 0.26511325092175 22.990 > 49 53 Na 0.34854144219407 0.45435051962868 0.76511325092175 22.990 > 49 54 Na 0.84854144219407 0.45435051962868 0.76511325092175 22.990 > 49 55 Na 0.34854144219407 0.95435051962868 0.76511325092175 22.990 > 49 56 Na 0.84854144219407 0.95435051962868 0.76511325092175 22.990 > 49 57 Na 0.15145855780593 0.04564948037132 0.26511325092175 22.990 > 57 58 Na 0.65145855780593 0.04564948037132 0.26511325092175 22.990 > 57 59 Na 0.15145855780593 0.54564948037132 0.26511325092175 22.990 > 57 60 Na 0.65145855780593 0.54564948037132 0.26511325092175 22.990 > 57 61 Na 0.15145855780593 0.04564948037132 0.76511325092175 22.990 > 57 62 Na 0.65145855780593 0.04564948037132 0.76511325092175 22.990 > 57 63 Na 0.15145855780593 0.54564948037132 0.76511325092175 22.990 > 57 64 Na 0.65145855780593 0.54564948037132 0.76511325092175 22.990 > 57 65 S 0.29772860788339 0.12951935037833 0.34475680408772 32.065 > 65 66 S 0.79772860788339 0.12951935037833 0.34475680408772 32.065 > 65 67 S 0.29772860788339 0.62951935037833 0.34475680408772 32.065 > 65 68 S 0.79772860788339 0.62951935037833 0.34475680408772 32.065 > 65 69 S 0.29772860788339 0.12951935037833 0.84475680408772 32.065 > 65 70 S 0.79772860788339 0.12951935037833 0.84475680408772 32.065 > 65 71 S 0.29772860788339 0.62951935037833 0.84475680408772 32.065 > 65 72 S 0.79772860788339 0.62951935037833 0.84475680408772 32.065 > 65 73 S 0.20227139211661 0.37048064962167 0.34475680408772 32.065 > 73 74 S 0.70227139211661 0.37048064962167 0.34475680408772 32.065 > 73 75 S 0.20227139211661 0.87048064962167 0.34475680408772 32.065 > 73 76 S 0.70227139211661 0.87048064962167 0.34475680408772 32.065 > 73 77 S 0.20227139211661 0.37048064962167 0.84475680408772 32.065 > 73 78 S 0.70227139211661 0.37048064962167 0.84475680408772 32.065 > 73 79 S 0.20227139211661 0.87048064962167 0.84475680408772 32.065 > 73 80 S 0.70227139211661 0.87048064962167 0.84475680408772 32.065 > 73 81 S 0.37951935037833 0.04772860788339 0.09475680408772 32.065 > 81 82 S 0.87951935037833 0.04772860788339 0.09475680408772 32.065 > 81 83 S 0.37951935037833 0.54772860788339 0.09475680408772 32.065 > 81 84 S 0.87951935037833 0.54772860788339 0.09475680408772 32.065 > 81 85 S 0.37951935037833 0.04772860788339 0.59475680408772 32.065 > 81 86 S 0.87951935037833 0.04772860788339 0.59475680408772 32.065 > 81 87 S 0.37951935037833 0.54772860788339 0.59475680408772 32.065 > 81 88 S 0.87951935037833 0.54772860788339 0.59475680408772 32.065 > 81 89 S 0.04772860788339 0.12048064962167 0.40524319591228 32.065 > 89 90 S 0.54772860788339 0.12048064962167 0.40524319591228 32.065 > 89 91 S 0.04772860788339 0.62048064962167 0.40524319591228 32.065 > 89 92 S 0.54772860788339 0.62048064962167 0.40524319591228 32.065 > 89 93 S 0.04772860788339 0.12048064962167 0.90524319591228 32.065 > 89 94 S 0.54772860788339 0.12048064962167 0.90524319591228 32.065 > 89 95 S 0.04772860788339 0.62048064962167 0.90524319591228 32.065 > 89 96 S 0.54772860788339 0.62048064962167 0.90524319591228 32.065 > 89 97 S 0.45227139211661 0.37951935037833 0.40524319591228 32.065 > 97 98 S 0.95227139211661 0.37951935037833 0.40524319591228 32.065 > 97 99 S 0.45227139211661 0.87951935037833 0.40524319591228 32.065 > 97 100 S 0.95227139211661 0.87951935037833 0.40524319591228 32.065 > 97 101 S 0.45227139211661 0.37951935037833 0.90524319591228 32.065 > 97 102 S 0.95227139211661 0.37951935037833 0.90524319591228 32.065 > 97 103 S 0.45227139211661 0.87951935037833 0.90524319591228 32.065 > 97 104 S 0.95227139211661 0.87951935037833 0.90524319591228 32.065 > 97 105 S 0.12048064962167 0.45227139211661 0.09475680408772 32.065 > 105 106 S 0.62048064962167 0.45227139211661 0.09475680408772 32.065 > 105 107 S 0.12048064962167 0.95227139211661 0.09475680408772 32.065 > 105 108 S 0.62048064962167 0.95227139211661 0.09475680408772 32.065 > 105 109 S 0.12048064962167 0.45227139211661 0.59475680408772 32.065 > 105 110 S 0.62048064962167 0.45227139211661 0.59475680408772 32.065 > 105 111 S 0.12048064962167 0.95227139211661 0.59475680408772 32.065 > 105 112 S 0.62048064962167 0.95227139211661 0.59475680408772 32.065 > 105 113 S 0.37048064962167 0.29772860788339 0.15524319591228 32.065 > 113 114 S 0.87048064962167 0.29772860788339 0.15524319591228 32.065 > 113 115 S 0.37048064962167 0.79772860788339 0.15524319591228 32.065 > 113 116 S 0.87048064962167 0.79772860788339 0.15524319591228 32.065 > 113 117 S 0.37048064962167 0.29772860788339 0.65524319591228 32.065 > 113 118 S 0.87048064962167 0.29772860788339 0.65524319591228 32.065 > 113 119 S 0.37048064962167 0.79772860788339 0.65524319591228 32.065 > 113 120 S 0.87048064962167 0.79772860788339 0.65524319591228 32.065 > 113 121 S 0.12951935037833 0.20227139211661 0.15524319591228 32.065 > 121 122 S 0.62951935037833 0.20227139211661 0.15524319591228 32.065 > 121 123 S 0.12951935037833 0.70227139211661 0.15524319591228 32.065 > 121 124 S 0.62951935037833 0.70227139211661 0.15524319591228 32.065 > 121 125 S 0.12951935037833 0.20227139211661 0.65524319591228 32.065 > 121 126 S 0.62951935037833 0.20227139211661 0.65524319591228 32.065 > 121 127 S 0.12951935037833 0.70227139211661 0.65524319591228 32.065 > 121 128 S 0.62951935037833 0.70227139211661 0.65524319591228 32.065 > 121 129 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 129 130 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 129 131 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 129 132 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 129 133 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 129 134 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 129 135 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 129 136 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 129 137 Sn 0.25000000000000 0.25000000000000 0.25000000000000 118.710 > 137 138 Sn 0.75000000000000 0.25000000000000 0.25000000000000 118.710 > 137 139 Sn 0.25000000000000 0.75000000000000 0.25000000000000 118.710 > 137 140 Sn 0.75000000000000 0.75000000000000 0.25000000000000 118.710 > 137 141 Sn 0.25000000000000 0.25000000000000 0.75000000000000 118.710 > 137 142 Sn 0.75000000000000 0.25000000000000 0.75000000000000 118.710 > 137 143 Sn 0.25000000000000 0.75000000000000 0.75000000000000 118.710 > 137 144 Sn 0.75000000000000 0.75000000000000 0.75000000000000 118.710 > 137----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.2911394 0.0000000 0.0000000 0.0000000 4.2911394 0.0000000 0.0000000 0.0000000 4.2053501-------------------------- Born effective charges -------------------------- 1 Na 1.2666587 0.0766218 0.1028101 0.0548715 0.9407513 -0.0078187 -0.1880626 0.1468305 1.1279595 2 Na 0.9407513 -0.0548715 0.0078187 -0.0766218 1.2666587 0.1028101 -0.1468305 -0.1880626 1.1279595 3 Na 0.9407513 -0.0548715 -0.0078187 -0.0766218 1.2666587 -0.1028101 0.1468305 0.1880626 1.1279595 4 Na 1.2666587 0.0766218 -0.1028101 0.0548715 0.9407513 0.0078187 0.1880626 -0.1468305 1.1279595 5 Na 1.2666587 -0.0766218 0.1028101 -0.0548715 0.9407513 0.0078187 -0.1880626 -0.1468305 1.1279595 6 Na 1.2666587 -0.0766218 -0.1028101 -0.0548715 0.9407513 -0.0078187 0.1880626 0.1468305 1.1279595 7 Na 0.9407513 0.0548715 -0.0078187 0.0766218 1.2666587 0.1028101 0.1468305 -0.1880626 1.1279595 8 Na 0.9407513 0.0548715 0.0078187 0.0766218 1.2666587 -0.1028101 -0.1468305 0.1880626 1.1279595 9 S -1.5605765 0.2701449 -0.0626625 0.1605876 -2.1212207 0.4024934 -0.0862326 0.3202072 -1.7085010 10 S -1.5605765 0.2701449 0.0626625 0.1605876 -2.1212207 -0.4024934 0.0862326 -0.3202072 -1.7085010 11 S -2.1212207 0.1605876 0.4024934 0.2701449 -1.5605765 -0.0626625 0.3202072 -0.0862326 -1.7085010 12 S -1.5605765 -0.2701449 0.0626625 -0.1605876 -2.1212207 0.4024934 0.0862326 0.3202072 -1.7085010 13 S -1.5605765 -0.2701449 -0.0626625 -0.1605876 -2.1212207 -0.4024934 -0.0862326 -0.3202072 -1.7085010 14 S -2.1212207 0.1605876 -0.4024934 0.2701449 -1.5605765 0.0626625 -0.3202072 0.0862326 -1.7085010 15 S -2.1212207 -0.1605876 0.4024934 -0.2701449 -1.5605765 0.0626625 0.3202072 0.0862326 -1.7085010 16 S -2.1212207 -0.1605876 -0.4024934 -0.2701449 -1.5605765 -0.0626625 -0.3202072 -0.0862326 -1.7085010 17 Sn 2.9487745 0.0565839 0.0000000 -0.0565839 2.9487745 0.0000000 0.0000000 0.0000000 2.3221661 18 Sn 2.9487745 -0.0565839 0.0000000 0.0565839 2.9487745 0.0000000 0.0000000 0.0000000 2.3221661----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 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[ 129, 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: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000001 (yx) -0.00000001 (yx) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency 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 08:18:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 08:18:05]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-42_1c (114)------------------------------ primitive cell ------------------------------Lattice vectors: a 7.787066410000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.787066410000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.930394170000000Atomic positions (fractional): 1 Na 0.40870103925737 0.19708288438815 0.03022650184351 22.990 2 Na 0.19708288438815 0.59129896074263 0.96977349815649 22.990 3 Na 0.80291711561185 0.40870103925737 0.96977349815649 22.990 4 Na 0.59129896074263 0.80291711561185 0.03022650184351 22.990 5 Na 0.09129896074263 0.69708288438815 0.46977349815649 22.990 6 Na 0.90870103925737 0.30291711561186 0.46977349815649 22.990 7 Na 0.69708288438815 0.90870103925737 0.53022650184351 22.990 8 Na 0.30291711561186 0.09129896074263 0.53022650184351 22.990 9 S 0.59545721576677 0.25903870075666 0.68951360817544 32.065 10 S 0.40454278423323 0.74096129924334 0.68951360817544 32.065 11 S 0.75903870075666 0.09545721576677 0.18951360817544 32.065 12 S 0.09545721576677 0.24096129924334 0.81048639182456 32.065 13 S 0.90454278423323 0.75903870075666 0.81048639182456 32.065 14 S 0.24096129924334 0.90454278423323 0.18951360817544 32.065 15 S 0.74096129924334 0.59545721576677 0.31048639182456 32.065 16 S 0.25903870075666 0.40454278423323 0.31048639182456 32.065 17 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 18 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710-------------------------------- supercell ---------------------------------Lattice vectors: a 15.574132820000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.574132820000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.860788339999999Atomic positions (fractional): 1 Na 0.20435051962868 0.09854144219407 0.01511325092175 22.990 > 1 2 Na 0.70435051962868 0.09854144219407 0.01511325092175 22.990 > 1 3 Na 0.20435051962868 0.59854144219407 0.01511325092175 22.990 > 1 4 Na 0.70435051962868 0.59854144219407 0.01511325092175 22.990 > 1 5 Na 0.20435051962868 0.09854144219407 0.51511325092175 22.990 > 1 6 Na 0.70435051962868 0.09854144219407 0.51511325092175 22.990 > 1 7 Na 0.20435051962868 0.59854144219407 0.51511325092175 22.990 > 1 8 Na 0.70435051962868 0.59854144219407 0.51511325092175 22.990 > 1 9 Na 0.09854144219407 0.29564948037132 0.48488674907825 22.990 > 9 10 Na 0.59854144219407 0.29564948037132 0.48488674907825 22.990 > 9 11 Na 0.09854144219407 0.79564948037132 0.48488674907825 22.990 > 9 12 Na 0.59854144219407 0.79564948037132 0.48488674907825 22.990 > 9 13 Na 0.09854144219407 0.29564948037132 0.98488674907825 22.990 > 9 14 Na 0.59854144219407 0.29564948037132 0.98488674907825 22.990 > 9 15 Na 0.09854144219407 0.79564948037132 0.98488674907825 22.990 > 9 16 Na 0.59854144219407 0.79564948037132 0.98488674907825 22.990 > 9 17 Na 0.40145855780593 0.20435051962868 0.48488674907825 22.990 > 17 18 Na 0.90145855780593 0.20435051962868 0.48488674907825 22.990 > 17 19 Na 0.40145855780593 0.70435051962868 0.48488674907825 22.990 > 17 20 Na 0.90145855780593 0.70435051962868 0.48488674907825 22.990 > 17 21 Na 0.40145855780593 0.20435051962868 0.98488674907825 22.990 > 17 22 Na 0.90145855780593 0.20435051962868 0.98488674907825 22.990 > 17 23 Na 0.40145855780593 0.70435051962868 0.98488674907825 22.990 > 17 24 Na 0.90145855780593 0.70435051962868 0.98488674907825 22.990 > 17 25 Na 0.29564948037132 0.40145855780593 0.01511325092175 22.990 > 25 26 Na 0.79564948037132 0.40145855780593 0.01511325092175 22.990 > 25 27 Na 0.29564948037132 0.90145855780593 0.01511325092175 22.990 > 25 28 Na 0.79564948037132 0.90145855780593 0.01511325092175 22.990 > 25 29 Na 0.29564948037132 0.40145855780593 0.51511325092175 22.990 > 25 30 Na 0.79564948037132 0.40145855780593 0.51511325092175 22.990 > 25 31 Na 0.29564948037132 0.90145855780593 0.51511325092175 22.990 > 25 32 Na 0.79564948037132 0.90145855780593 0.51511325092175 22.990 > 25 33 Na 0.04564948037132 0.34854144219407 0.23488674907825 22.990 > 33 34 Na 0.54564948037132 0.34854144219407 0.23488674907825 22.990 > 33 35 Na 0.04564948037132 0.84854144219407 0.23488674907825 22.990 > 33 36 Na 0.54564948037132 0.84854144219407 0.23488674907825 22.990 > 33 37 Na 0.04564948037132 0.34854144219407 0.73488674907825 22.990 > 33 38 Na 0.54564948037132 0.34854144219407 0.73488674907825 22.990 > 33 39 Na 0.04564948037132 0.84854144219407 0.73488674907825 22.990 > 33 40 Na 0.54564948037132 0.84854144219407 0.73488674907825 22.990 > 33 41 Na 0.45435051962868 0.15145855780593 0.23488674907825 22.990 > 41 42 Na 0.95435051962868 0.15145855780593 0.23488674907825 22.990 > 41 43 Na 0.45435051962868 0.65145855780593 0.23488674907825 22.990 > 41 44 Na 0.95435051962868 0.65145855780593 0.23488674907825 22.990 > 41 45 Na 0.45435051962868 0.15145855780593 0.73488674907825 22.990 > 41 46 Na 0.95435051962868 0.15145855780593 0.73488674907825 22.990 > 41 47 Na 0.45435051962868 0.65145855780593 0.73488674907825 22.990 > 41 48 Na 0.95435051962868 0.65145855780593 0.73488674907825 22.990 > 41 49 Na 0.34854144219407 0.45435051962868 0.26511325092175 22.990 > 49 50 Na 0.84854144219407 0.45435051962868 0.26511325092175 22.990 > 49 51 Na 0.34854144219407 0.95435051962868 0.26511325092175 22.990 > 49 52 Na 0.84854144219407 0.95435051962868 0.26511325092175 22.990 > 49 53 Na 0.34854144219407 0.45435051962868 0.76511325092175 22.990 > 49 54 Na 0.84854144219407 0.45435051962868 0.76511325092175 22.990 > 49 55 Na 0.34854144219407 0.95435051962868 0.76511325092175 22.990 > 49 56 Na 0.84854144219407 0.95435051962868 0.76511325092175 22.990 > 49 57 Na 0.15145855780593 0.04564948037132 0.26511325092175 22.990 > 57 58 Na 0.65145855780593 0.04564948037132 0.26511325092175 22.990 > 57 59 Na 0.15145855780593 0.54564948037132 0.26511325092175 22.990 > 57 60 Na 0.65145855780593 0.54564948037132 0.26511325092175 22.990 > 57 61 Na 0.15145855780593 0.04564948037132 0.76511325092175 22.990 > 57 62 Na 0.65145855780593 0.04564948037132 0.76511325092175 22.990 > 57 63 Na 0.15145855780593 0.54564948037132 0.76511325092175 22.990 > 57 64 Na 0.65145855780593 0.54564948037132 0.76511325092175 22.990 > 57 65 S 0.29772860788339 0.12951935037833 0.34475680408772 32.065 > 65 66 S 0.79772860788339 0.12951935037833 0.34475680408772 32.065 > 65 67 S 0.29772860788339 0.62951935037833 0.34475680408772 32.065 > 65 68 S 0.79772860788339 0.62951935037833 0.34475680408772 32.065 > 65 69 S 0.29772860788339 0.12951935037833 0.84475680408772 32.065 > 65 70 S 0.79772860788339 0.12951935037833 0.84475680408772 32.065 > 65 71 S 0.29772860788339 0.62951935037833 0.84475680408772 32.065 > 65 72 S 0.79772860788339 0.62951935037833 0.84475680408772 32.065 > 65 73 S 0.20227139211661 0.37048064962167 0.34475680408772 32.065 > 73 74 S 0.70227139211661 0.37048064962167 0.34475680408772 32.065 > 73 75 S 0.20227139211661 0.87048064962167 0.34475680408772 32.065 > 73 76 S 0.70227139211661 0.87048064962167 0.34475680408772 32.065 > 73 77 S 0.20227139211661 0.37048064962167 0.84475680408772 32.065 > 73 78 S 0.70227139211661 0.37048064962167 0.84475680408772 32.065 > 73 79 S 0.20227139211661 0.87048064962167 0.84475680408772 32.065 > 73 80 S 0.70227139211661 0.87048064962167 0.84475680408772 32.065 > 73 81 S 0.37951935037833 0.04772860788339 0.09475680408772 32.065 > 81 82 S 0.87951935037833 0.04772860788339 0.09475680408772 32.065 > 81 83 S 0.37951935037833 0.54772860788339 0.09475680408772 32.065 > 81 84 S 0.87951935037833 0.54772860788339 0.09475680408772 32.065 > 81 85 S 0.37951935037833 0.04772860788339 0.59475680408772 32.065 > 81 86 S 0.87951935037833 0.04772860788339 0.59475680408772 32.065 > 81 87 S 0.37951935037833 0.54772860788339 0.59475680408772 32.065 > 81 88 S 0.87951935037833 0.54772860788339 0.59475680408772 32.065 > 81 89 S 0.04772860788339 0.12048064962167 0.40524319591228 32.065 > 89 90 S 0.54772860788339 0.12048064962167 0.40524319591228 32.065 > 89 91 S 0.04772860788339 0.62048064962167 0.40524319591228 32.065 > 89 92 S 0.54772860788339 0.62048064962167 0.40524319591228 32.065 > 89 93 S 0.04772860788339 0.12048064962167 0.90524319591228 32.065 > 89 94 S 0.54772860788339 0.12048064962167 0.90524319591228 32.065 > 89 95 S 0.04772860788339 0.62048064962167 0.90524319591228 32.065 > 89 96 S 0.54772860788339 0.62048064962167 0.90524319591228 32.065 > 89 97 S 0.45227139211661 0.37951935037833 0.40524319591228 32.065 > 97 98 S 0.95227139211661 0.37951935037833 0.40524319591228 32.065 > 97 99 S 0.45227139211661 0.87951935037833 0.40524319591228 32.065 > 97 100 S 0.95227139211661 0.87951935037833 0.40524319591228 32.065 > 97 101 S 0.45227139211661 0.37951935037833 0.90524319591228 32.065 > 97 102 S 0.95227139211661 0.37951935037833 0.90524319591228 32.065 > 97 103 S 0.45227139211661 0.87951935037833 0.90524319591228 32.065 > 97 104 S 0.95227139211661 0.87951935037833 0.90524319591228 32.065 > 97 105 S 0.12048064962167 0.45227139211661 0.09475680408772 32.065 > 105 106 S 0.62048064962167 0.45227139211661 0.09475680408772 32.065 > 105 107 S 0.12048064962167 0.95227139211661 0.09475680408772 32.065 > 105 108 S 0.62048064962167 0.95227139211661 0.09475680408772 32.065 > 105 109 S 0.12048064962167 0.45227139211661 0.59475680408772 32.065 > 105 110 S 0.62048064962167 0.45227139211661 0.59475680408772 32.065 > 105 111 S 0.12048064962167 0.95227139211661 0.59475680408772 32.065 > 105 112 S 0.62048064962167 0.95227139211661 0.59475680408772 32.065 > 105 113 S 0.37048064962167 0.29772860788339 0.15524319591228 32.065 > 113 114 S 0.87048064962167 0.29772860788339 0.15524319591228 32.065 > 113 115 S 0.37048064962167 0.79772860788339 0.15524319591228 32.065 > 113 116 S 0.87048064962167 0.79772860788339 0.15524319591228 32.065 > 113 117 S 0.37048064962167 0.29772860788339 0.65524319591228 32.065 > 113 118 S 0.87048064962167 0.29772860788339 0.65524319591228 32.065 > 113 119 S 0.37048064962167 0.79772860788339 0.65524319591228 32.065 > 113 120 S 0.87048064962167 0.79772860788339 0.65524319591228 32.065 > 113 121 S 0.12951935037833 0.20227139211661 0.15524319591228 32.065 > 121 122 S 0.62951935037833 0.20227139211661 0.15524319591228 32.065 > 121 123 S 0.12951935037833 0.70227139211661 0.15524319591228 32.065 > 121 124 S 0.62951935037833 0.70227139211661 0.15524319591228 32.065 > 121 125 S 0.12951935037833 0.20227139211661 0.65524319591228 32.065 > 121 126 S 0.62951935037833 0.20227139211661 0.65524319591228 32.065 > 121 127 S 0.12951935037833 0.70227139211661 0.65524319591228 32.065 > 121 128 S 0.62951935037833 0.70227139211661 0.65524319591228 32.065 > 121 129 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 129 130 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 129 131 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 129 132 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 129 133 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 129 134 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 129 135 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 129 136 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 129 137 Sn 0.25000000000000 0.25000000000000 0.25000000000000 118.710 > 137 138 Sn 0.75000000000000 0.25000000000000 0.25000000000000 118.710 > 137 139 Sn 0.25000000000000 0.75000000000000 0.25000000000000 118.710 > 137 140 Sn 0.75000000000000 0.75000000000000 0.25000000000000 118.710 > 137 141 Sn 0.25000000000000 0.25000000000000 0.75000000000000 118.710 > 137 142 Sn 0.75000000000000 0.25000000000000 0.75000000000000 118.710 > 137 143 Sn 0.25000000000000 0.75000000000000 0.75000000000000 118.710 > 137 144 Sn 0.75000000000000 0.75000000000000 0.75000000000000 118.710 > 137----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 4.2911394 0.0000000 0.0000000 0.0000000 4.2911394 0.0000000 0.0000000 0.0000000 4.2053501-------------------------- Born effective charges -------------------------- 1 Na 1.2666587 0.0766218 0.1028101 0.0548715 0.9407513 -0.0078187 -0.1880626 0.1468305 1.1279595 2 Na 0.9407513 -0.0548715 0.0078187 -0.0766218 1.2666587 0.1028101 -0.1468305 -0.1880626 1.1279595 3 Na 0.9407513 -0.0548715 -0.0078187 -0.0766218 1.2666587 -0.1028101 0.1468305 0.1880626 1.1279595 4 Na 1.2666587 0.0766218 -0.1028101 0.0548715 0.9407513 0.0078187 0.1880626 -0.1468305 1.1279595 5 Na 1.2666587 -0.0766218 0.1028101 -0.0548715 0.9407513 0.0078187 -0.1880626 -0.1468305 1.1279595 6 Na 1.2666587 -0.0766218 -0.1028101 -0.0548715 0.9407513 -0.0078187 0.1880626 0.1468305 1.1279595 7 Na 0.9407513 0.0548715 -0.0078187 0.0766218 1.2666587 0.1028101 0.1468305 -0.1880626 1.1279595 8 Na 0.9407513 0.0548715 0.0078187 0.0766218 1.2666587 -0.1028101 -0.1468305 0.1880626 1.1279595 9 S -1.5605765 0.2701449 -0.0626625 0.1605876 -2.1212207 0.4024934 -0.0862326 0.3202072 -1.7085010 10 S -1.5605765 0.2701449 0.0626625 0.1605876 -2.1212207 -0.4024934 0.0862326 -0.3202072 -1.7085010 11 S -2.1212207 0.1605876 0.4024934 0.2701449 -1.5605765 -0.0626625 0.3202072 -0.0862326 -1.7085010 12 S -1.5605765 -0.2701449 0.0626625 -0.1605876 -2.1212207 0.4024934 0.0862326 0.3202072 -1.7085010 13 S -1.5605765 -0.2701449 -0.0626625 -0.1605876 -2.1212207 -0.4024934 -0.0862326 -0.3202072 -1.7085010 14 S -2.1212207 0.1605876 -0.4024934 0.2701449 -1.5605765 0.0626625 -0.3202072 0.0862326 -1.7085010 15 S -2.1212207 -0.1605876 0.4024934 -0.2701449 -1.5605765 0.0626625 0.3202072 0.0862326 -1.7085010 16 S -2.1212207 -0.1605876 -0.4024934 -0.2701449 -1.5605765 -0.0626625 -0.3202072 -0.0862326 -1.7085010 17 Sn 2.9487745 0.0565839 0.0000000 -0.0565839 2.9487745 0.0000000 0.0000000 0.0000000 2.3221661 18 Sn 2.9487745 -0.0565839 0.0000000 0.0565839 2.9487745 0.0000000 0.0000000 0.0000000 2.3221661----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz)Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 6 6 7 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.55, Number of G-points: 307, Lambda: 0.12Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/40) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 40Calculating Gamma of ph-isotope with tetrahedron methodFrequency 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 1.634 ( -0.000 -0.000 0.000) 0.000 1.634 ( 0.000 0.000 0.000) 0.000 2.390 ( -0.000 0.000 0.000) 0.000 2.739 ( 0.000 0.000 0.000) 0.000 2.739 ( -0.000 0.000 0.000) 0.000 2.922 ( 0.000 0.000 0.000) 0.000 3.144 ( 0.000 0.000 0.000) 0.000 3.144 ( -0.000 0.000 0.000) 0.000 3.285 ( -0.000 0.000 0.000) 0.000 3.430 ( 0.000 0.000 0.000) 0.000 3.502 ( 0.000 0.000 0.000) 0.000 3.583 ( 0.000 0.000 0.000) 0.000 3.583 ( 0.000 0.000 0.000) 0.000 3.602 ( 0.000 0.000 0.000) 0.000 3.896 ( 0.000 0.000 0.000) 0.000 3.911 ( -0.000 -0.000 0.000) 0.000 3.911 ( -0.000 -0.000 0.000) 0.000 3.924 ( 0.000 0.000 0.000) 0.000 4.105 ( 0.000 0.000 0.000) 0.000 4.280 ( 0.000 0.000 0.000) 0.000 4.280 ( -0.000 0.000 0.000) 0.000 4.603 ( 0.000 0.000 0.000) 0.000 4.603 ( 0.000 0.000 0.000) 0.000 4.765 ( 0.000 0.000 0.000) 0.000 4.977 ( 0.000 0.000 0.000) 0.000 4.977 ( 0.000 0.000 0.000) 0.000 4.988 ( 0.000 0.000 0.000) 0.000 5.378 ( 0.000 0.000 0.000) 0.000 5.378 ( 0.000 0.000 0.000) 0.000 5.449 ( 0.000 0.000 0.000) 0.000 5.484 ( 0.000 0.000 0.000) 0.000 5.672 ( 0.000 0.000 0.000) 0.000 5.741 ( 0.000 -0.000 0.000) 0.000 5.981 ( 0.000 0.000 0.000) 0.000 6.044 ( 0.000 -0.000 0.000) 0.000 6.104 ( -0.000 0.000 0.000) 0.000 6.377 ( 0.000 0.000 0.000) 0.000 6.468 ( -0.000 0.000 0.000) 0.000 6.468 ( 0.000 0.000 0.000) 0.000 6.670 ( 0.000 0.000 0.000) 0.000 6.886 ( -0.000 0.000 0.000) 0.000 7.140 ( 0.000 0.000 0.000) 0.000 7.140 ( -0.000 -0.000 0.000) 0.000 9.671 ( 0.000 0.000 0.000) 0.000 9.819 ( 0.000 0.000 0.000) 0.000 9.831 ( 0.000 0.000 0.000) 0.000 9.831 ( 0.000 0.000 0.000) 0.000 9.982 ( 0.000 0.000 0.000) 0.000 9.990 ( 0.000 0.000 0.000) 0.000 10.147 ( 0.000 0.000 0.000) 0.000 10.147 ( -0.000 -0.000 0.000) 0.000======================= Grid point 1 (2/40) =======================q-point: ( 0.17 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.363 ( 18.212 0.000 0.000) 18.212 0.481 ( 22.609 0.000 0.000) 22.609 0.838 ( 36.730 0.000 0.000) 36.730 1.557 ( -6.558 0.000 0.000) 6.558 1.746 ( 8.888 0.000 0.000) 8.888 2.275 ( -10.944 0.000 0.000) 10.944 2.745 ( 0.203 0.000 0.000) 0.203 2.784 ( -6.158 0.000 0.000) 6.158 2.881 ( -2.181 0.000 0.000) 2.181 3.124 ( -1.594 0.000 0.000) 1.594 3.217 ( 3.603 0.000 0.000) 3.603 3.372 ( 3.188 0.000 0.000) 3.188 3.455 ( -5.366 0.000 0.000) 5.366 3.456 ( 6.654 0.000 0.000) 6.654 3.532 ( -1.487 0.000 0.000) 1.487 3.619 ( 1.752 0.000 0.000) 1.752 3.697 ( 3.801 0.000 0.000) 3.801 3.898 ( -1.281 0.000 0.000) 1.281 3.916 ( 0.983 0.000 0.000) 0.983 3.958 ( 2.821 0.000 0.000) 2.821 3.959 ( 1.241 0.000 0.000) 1.241 4.156 ( 4.277 0.000 0.000) 4.277 4.265 ( -2.831 0.000 0.000) 2.831 4.398 ( 5.772 0.000 0.000) 5.772 4.585 ( -6.749 0.000 0.000) 6.749 4.610 ( -7.996 0.000 0.000) 7.996 4.714 ( -3.073 0.000 0.000) 3.073 4.800 ( 2.115 0.000 0.000) 2.115 5.111 ( 1.729 0.000 0.000) 1.729 5.224 ( 7.541 0.000 0.000) 7.541 5.321 ( -3.495 0.000 0.000) 3.495 5.414 ( -0.173 0.000 0.000) 0.173 5.534 ( 3.541 0.000 0.000) 3.541 5.541 ( 3.325 0.000 0.000) 3.325 5.656 ( -1.304 0.000 0.000) 1.304 5.698 ( -4.050 0.000 0.000) 4.050 5.966 ( -1.154 0.000 0.000) 1.154 6.053 ( 1.546 0.000 0.000) 1.546 6.081 ( -1.885 0.000 0.000) 1.885 6.375 ( -0.096 0.000 0.000) 0.096 6.412 ( -4.422 0.000 0.000) 4.422 6.731 ( 4.748 0.000 0.000) 4.748 6.779 ( -8.009 0.000 0.000) 8.009 6.987 ( -0.215 0.000 0.000) 0.215 7.216 ( 5.369 0.000 0.000) 5.369 7.620 ( -2.027 0.000 0.000) 2.027 9.674 ( 0.233 0.000 0.000) 0.233 9.779 ( -3.016 0.000 0.000) 3.016 9.823 ( -0.738 0.000 0.000) 0.738 9.945 ( -3.136 0.000 0.000) 3.136 9.972 ( -0.276 0.000 0.000) 0.276 10.104 ( -1.110 0.000 0.000) 1.110 10.247 ( 7.249 0.000 0.000) 7.249 10.680 ( -1.150 0.000 0.000) 1.150======================= Grid point 2 (3/40) =======================q-point: ( 0.33 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 64Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.754 ( 17.537 0.000 0.000) 17.537 0.976 ( 23.593 0.000 0.000) 23.593 1.325 ( -5.842 0.000 0.000) 5.842 1.575 ( 21.374 0.000 0.000) 21.374 1.923 ( 5.597 0.000 0.000) 5.597 1.941 ( -19.275 0.000 0.000) 19.275 2.687 ( -2.628 0.000 0.000) 2.628 2.726 ( -2.263 0.000 0.000) 2.263 2.904 ( 5.596 0.000 0.000) 5.596 3.107 ( 0.825 0.000 0.000) 0.825 3.225 ( -2.179 0.000 0.000) 2.179 3.326 ( -6.597 0.000 0.000) 6.597 3.444 ( 3.879 0.000 0.000) 3.879 3.520 ( -0.237 0.000 0.000) 0.237 3.649 ( 8.347 0.000 0.000) 8.347 3.674 ( 3.164 0.000 0.000) 3.164 3.731 ( -0.267 0.000 0.000) 0.267 3.896 ( 0.766 0.000 0.000) 0.766 3.922 ( -1.955 0.000 0.000) 1.955 3.968 ( -4.567 0.000 0.000) 4.567 3.973 ( -0.561 0.000 0.000) 0.561 4.034 ( -9.402 0.000 0.000) 9.402 4.291 ( 4.508 0.000 0.000) 4.508 4.420 ( -3.794 0.000 0.000) 3.794 4.520 ( 2.837 0.000 0.000) 2.837 4.545 ( 2.297 0.000 0.000) 2.297 4.784 ( 5.781 0.000 0.000) 5.781 4.892 ( 6.171 0.000 0.000) 6.171 5.136 ( 0.575 0.000 0.000) 0.575 5.252 ( -2.454 0.000 0.000) 2.454 5.307 ( 0.083 0.000 0.000) 0.083 5.385 ( -4.275 0.000 0.000) 4.275 5.541 ( -2.408 0.000 0.000) 2.408 5.564 ( -1.582 0.000 0.000) 1.582 5.648 ( 1.040 0.000 0.000) 1.040 5.649 ( 1.106 0.000 0.000) 1.106 5.957 ( 0.677 0.000 0.000) 0.677 6.035 ( -2.194 0.000 0.000) 2.194 6.117 ( 3.984 0.000 0.000) 3.984 6.307 ( -4.943 0.000 0.000) 4.943 6.379 ( 0.874 0.000 0.000) 0.874 6.591 ( -8.696 0.000 0.000) 8.696 6.844 ( 5.059 0.000 0.000) 5.059 6.974 ( -1.146 0.000 0.000) 1.146 7.336 ( 5.660 0.000 0.000) 5.660 7.555 ( -3.969 0.000 0.000) 3.969 9.681 ( 0.408 0.000 0.000) 0.408 9.720 ( -2.086 0.000 0.000) 2.086 9.807 ( -0.511 0.000 0.000) 0.511 9.868 ( -3.520 0.000 0.000) 3.520 9.987 ( 1.426 0.000 0.000) 1.426 10.070 ( -1.963 0.000 0.000) 1.963 10.408 ( 7.318 0.000 0.000) 7.318 10.637 ( -3.021 0.000 0.000) 3.021======================= Grid point 3 (4/40) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 32Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.090 ( -13.642 0.000 0.000) 13.642 1.090 ( 13.642 0.000 0.000) 13.642 1.480 ( -23.003 0.000 0.000) 23.003 1.480 ( 23.003 0.000 0.000) 23.003 1.916 ( -7.542 0.000 0.000) 7.542 1.916 ( 7.542 0.000 0.000) 7.542 2.675 ( -1.443 0.000 0.000) 1.443 2.675 ( 1.443 0.000 0.000) 1.443 3.119 ( -11.788 0.000 0.000) 11.788 3.119 ( 11.788 0.000 0.000) 11.788 3.162 ( -2.720 0.000 0.000) 2.720 3.162 ( 2.720 0.000 0.000) 2.720 3.507 ( -1.578 0.000 0.000) 1.578 3.507 ( 1.578 0.000 0.000) 1.578 3.734 ( -1.176 0.000 0.000) 1.176 3.734 ( 1.176 0.000 0.000) 1.176 3.748 ( -4.584 0.000 0.000) 4.584 3.748 ( 4.584 0.000 0.000) 4.584 3.926 ( -1.827 0.000 0.000) 1.827 3.926 ( 1.827 0.000 0.000) 1.827 3.966 ( -1.076 0.000 0.000) 1.076 3.966 ( 1.076 0.000 0.000) 1.076 4.357 ( -2.328 0.000 0.000) 2.328 4.357 ( 2.328 0.000 0.000) 2.328 4.576 ( -0.415 0.000 0.000) 0.415 4.576 ( 0.415 0.000 0.000) 0.415 4.925 ( -5.453 0.000 0.000) 5.453 4.925 ( 5.453 0.000 0.000) 5.453 5.182 ( -4.586 0.000 0.000) 4.586 5.182 ( 4.586 0.000 0.000) 4.586 5.295 ( -1.472 0.000 0.000) 1.472 5.295 ( 1.472 0.000 0.000) 1.472 5.527 ( -0.943 0.000 0.000) 0.943 5.527 ( 0.943 0.000 0.000) 0.943 5.666 ( -0.019 0.000 0.000) 0.019 5.666 ( 0.019 0.000 0.000) 0.019 5.990 ( -2.043 0.000 0.000) 2.043 5.990 ( 2.043 0.000 0.000) 2.043 6.208 ( -4.380 0.000 0.000) 4.380 6.208 ( 4.380 0.000 0.000) 4.380 6.437 ( -5.042 0.000 0.000) 5.042 6.437 ( 5.042 0.000 0.000) 5.042 6.932 ( -2.992 0.000 0.000) 2.992 6.932 ( 2.992 0.000 0.000) 2.992 7.454 ( -5.290 0.000 0.000) 5.290 7.454 ( 5.290 0.000 0.000) 5.290 9.692 ( -0.717 0.000 0.000) 0.717 9.692 ( 0.717 0.000 0.000) 0.717 9.814 ( -1.377 0.000 0.000) 1.377 9.814 ( 1.377 0.000 0.000) 1.377 10.026 ( -2.077 0.000 0.000) 2.077 10.026 ( 2.077 0.000 0.000) 2.077 10.547 ( -5.404 0.000 0.000) 5.404 10.547 ( 5.404 0.000 0.000) 5.404======================= Grid point 8 (5/40) =======================q-point: ( 0.17 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.536 ( 13.016 13.016 0.000) 18.408 0.692 ( 15.262 15.262 0.000) 21.584 1.132 ( 22.949 22.949 0.000) 32.455 1.549 ( -3.694 -3.694 0.000) 5.224 1.752 ( 4.205 4.205 0.000) 5.947 2.205 ( -7.163 -7.163 0.000) 10.130 2.714 ( -5.948 -5.948 0.000) 8.412 2.763 ( 0.501 0.501 0.000) 0.708 2.869 ( -1.705 -1.705 0.000) 2.411 3.131 ( -3.478 -3.478 0.000) 4.919 3.163 ( 0.489 0.489 0.000) 0.692 3.447 ( 5.499 5.499 0.000) 7.777 3.454 ( 2.493 2.493 0.000) 3.526 3.487 ( -0.930 -0.930 0.000) 1.315 3.518 ( 1.265 1.265 0.000) 1.789 3.660 ( 3.701 3.701 0.000) 5.235 3.706 ( 2.315 2.315 0.000) 3.274 3.852 ( -0.696 -0.696 0.000) 0.984 3.922 ( -0.064 -0.064 0.000) 0.091 3.991 ( 2.625 2.625 0.000) 3.712 4.024 ( 3.787 3.787 0.000) 5.356 4.180 ( 1.288 1.288 0.000) 1.822 4.251 ( -4.727 -4.727 0.000) 6.685 4.378 ( 2.703 2.703 0.000) 3.823 4.543 ( -2.879 -2.879 0.000) 4.071 4.677 ( -3.122 -3.122 0.000) 4.415 4.679 ( 1.037 1.037 0.000) 1.467 4.868 ( 1.624 1.624 0.000) 2.297 4.897 ( -3.368 -3.368 0.000) 4.763 5.252 ( 0.101 0.101 0.000) 0.143 5.297 ( -0.850 -0.850 0.000) 1.202 5.531 ( 1.219 1.219 0.000) 1.724 5.536 ( -0.218 -0.218 0.000) 0.308 5.592 ( 4.102 4.102 0.000) 5.801 5.612 ( -3.467 -3.467 0.000) 4.903 5.654 ( -3.474 -3.474 0.000) 4.913 5.979 ( 1.122 1.122 0.000) 1.587 6.044 ( 0.157 0.157 0.000) 0.222 6.152 ( 3.767 3.767 0.000) 5.328 6.325 ( -1.798 -1.798 0.000) 2.543 6.429 ( -0.062 -0.062 0.000) 0.088 6.686 ( -6.050 -6.050 0.000) 8.556 6.755 ( 2.408 2.408 0.000) 3.406 7.101 ( 2.621 2.621 0.000) 3.707 7.144 ( -0.360 -0.360 0.000) 0.510 7.590 ( -2.575 -2.575 0.000) 3.642 9.670 ( -0.390 -0.390 0.000) 0.551 9.761 ( -2.408 -2.408 0.000) 3.405 9.811 ( -0.875 -0.875 0.000) 1.237 9.881 ( -2.096 -2.096 0.000) 2.964 9.969 ( 0.135 0.135 0.000) 0.191 10.153 ( -0.404 -0.404 0.000) 0.572 10.291 ( 5.277 5.277 0.000) 7.462 10.668 ( -1.044 -1.044 0.000) 1.477======================= Grid point 9 (6/40) =======================q-point: ( 0.33 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.850 ( 14.979 8.877 0.000) 17.411 1.069 ( 19.424 7.604 0.000) 20.860 1.381 ( -7.725 4.794 0.000) 9.091 1.646 ( 19.148 6.174 0.000) 20.119 1.886 ( 4.021 -1.769 0.000) 4.393 1.952 ( -14.751 0.008 0.000) 14.751 2.616 ( -2.299 -6.877 0.000) 7.251 2.714 ( -4.682 -3.040 0.000) 5.582 2.866 ( 2.608 -2.933 0.000) 3.925 3.062 ( -2.558 -6.620 0.000) 7.097 3.204 ( 3.309 5.201 0.000) 6.165 3.416 ( -4.454 6.430 0.000) 7.823 3.477 ( 1.379 0.093 0.000) 1.382 3.524 ( 0.150 -0.463 0.000) 0.487 3.668 ( 6.804 3.972 0.000) 7.878 3.709 ( 3.536 5.479 0.000) 6.521 3.815 ( 6.343 3.443 0.000) 7.217 3.851 ( -0.909 0.179 0.000) 0.926 3.923 ( -0.344 2.692 0.000) 2.714 4.019 ( -8.497 4.075 0.000) 9.424 4.056 ( 2.093 2.541 0.000) 3.292 4.081 ( -0.994 4.540 0.000) 4.648 4.264 ( 3.741 -1.995 0.000) 4.239 4.443 ( -1.625 0.482 0.000) 1.695 4.505 ( 0.682 -0.824 0.000) 1.070 4.543 ( -3.685 0.658 0.000) 3.743 4.721 ( 3.384 -6.873 0.000) 7.661 4.887 ( 4.051 -0.757 0.000) 4.122 5.008 ( 6.425 -7.274 0.000) 9.705 5.243 ( -1.790 -0.694 0.000) 1.920 5.275 ( -1.847 0.303 0.000) 1.871 5.428 ( -7.880 -0.406 0.000) 7.891 5.497 ( -2.311 -3.911 0.000) 4.543 5.556 ( -3.355 -2.634 0.000) 4.266 5.610 ( 0.500 -2.951 0.000) 2.993 5.642 ( 0.267 -0.435 0.000) 0.511 6.003 ( 1.490 3.254 0.000) 3.579 6.063 ( 0.630 0.446 0.000) 0.771 6.218 ( 2.959 9.690 0.000) 10.132 6.307 ( -0.639 0.549 0.000) 0.842 6.419 ( -0.274 3.437 0.000) 3.448 6.551 ( -6.030 -2.836 0.000) 6.664 6.834 ( 4.547 -0.865 0.000) 4.628 7.022 ( -4.267 3.721 0.000) 5.661 7.272 ( 6.477 -5.283 0.000) 8.358 7.514 ( -4.475 -3.619 0.000) 5.755 9.659 ( -0.429 -1.583 0.000) 1.640 9.702 ( -2.547 -2.423 0.000) 3.516 9.793 ( 0.094 0.542 0.000) 0.550 9.861 ( -1.440 -1.051 0.000) 1.783 9.980 ( 1.602 0.361 0.000) 1.642 10.106 ( -3.106 1.022 0.000) 3.270 10.428 ( 6.553 2.076 0.000) 6.874 10.631 ( -2.582 -0.490 0.000) 2.628======================= Grid point 10 (7/40) =======================q-point: (-0.50 0.17 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.141 ( -11.698 5.329 0.000) 12.854 1.141 ( 11.698 5.329 0.000) 12.854 1.535 ( -20.500 4.780 0.000) 21.050 1.535 ( 20.500 4.780 0.000) 21.050 1.916 ( -5.057 -0.010 0.000) 5.057 1.916 ( 5.057 -0.010 0.000) 5.057 2.621 ( -2.747 -6.101 0.000) 6.690 2.621 ( 2.747 -6.101 0.000) 6.690 2.976 ( -5.968 -7.385 0.000) 9.495 2.976 ( 5.968 -7.385 0.000) 9.495 3.303 ( -5.491 9.058 0.000) 10.593 3.303 ( 5.491 9.058 0.000) 10.593 3.504 ( -1.486 -2.228 0.000) 2.678 3.504 ( 1.486 -2.228 0.000) 2.678 3.746 ( -3.944 7.040 0.000) 8.069 3.746 ( 3.944 7.040 0.000) 8.069 3.863 ( -4.589 3.258 0.000) 5.627 3.863 ( 4.589 3.258 0.000) 5.627 3.920 ( -2.277 4.654 0.000) 5.181 3.920 ( 2.277 4.654 0.000) 5.181 4.073 ( -2.298 6.452 0.000) 6.849 4.073 ( 2.298 6.452 0.000) 6.849 4.339 ( -4.862 -1.533 0.000) 5.098 4.339 ( 4.862 -1.533 0.000) 5.098 4.531 ( -1.284 -4.280 0.000) 4.468 4.531 ( 1.284 -4.280 0.000) 4.468 4.864 ( -7.576 -5.274 0.000) 9.231 4.864 ( 7.576 -5.274 0.000) 9.231 5.154 ( -6.729 -2.351 0.000) 7.128 5.154 ( 6.729 -2.351 0.000) 7.128 5.280 ( -4.982 -1.179 0.000) 5.119 5.280 ( 4.982 -1.179 0.000) 5.119 5.493 ( -2.022 -2.538 0.000) 3.245 5.493 ( 2.022 -2.538 0.000) 3.245 5.629 ( -0.967 -3.197 0.000) 3.340 5.629 ( 0.967 -3.197 0.000) 3.340 6.045 ( -2.005 2.457 0.000) 3.172 6.045 ( 2.005 2.457 0.000) 3.172 6.278 ( -2.203 6.379 0.000) 6.749 6.278 ( 2.203 6.379 0.000) 6.749 6.447 ( -3.302 1.900 0.000) 3.810 6.447 ( 3.302 1.900 0.000) 3.810 6.931 ( -4.369 -0.194 0.000) 4.374 6.931 ( 4.369 -0.194 0.000) 4.374 7.403 ( -5.751 -4.470 0.000) 7.283 7.403 ( 5.751 -4.470 0.000) 7.283 9.663 ( -1.006 -2.294 0.000) 2.505 9.663 ( 1.006 -2.294 0.000) 2.505 9.818 ( -1.970 0.708 0.000) 2.094 9.818 ( 1.970 0.708 0.000) 2.094 10.036 ( -3.220 0.287 0.000) 3.233 10.036 ( 3.220 0.287 0.000) 3.233 10.552 ( -4.816 0.583 0.000) 4.851 10.552 ( 4.816 0.583 0.000) 4.851======================= Grid point 16 (8/40) =======================q-point: ( 0.33 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 52Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.103 ( 12.795 12.795 0.000) 18.094 1.266 ( 10.149 10.149 0.000) 14.353 1.477 ( 3.099 3.099 0.000) 4.383 1.788 ( 6.216 6.216 0.000) 8.790 1.896 ( 2.499 2.499 0.000) 3.534 1.897 ( -6.428 -6.428 0.000) 9.091 2.451 ( -6.025 -6.025 0.000) 8.520 2.575 ( -8.471 -8.471 0.000) 11.979 2.821 ( -0.580 -0.580 0.000) 0.821 2.937 ( -4.629 -4.629 0.000) 6.547 3.358 ( 7.372 7.372 0.000) 10.425 3.440 ( -0.002 -0.002 0.000) 0.003 3.458 ( -2.485 -2.485 0.000) 3.514 3.641 ( 3.605 3.605 0.000) 5.098 3.728 ( 5.430 5.430 0.000) 7.679 3.827 ( 4.629 4.629 0.000) 6.546 3.883 ( 2.420 2.420 0.000) 3.423 3.984 ( 9.684 9.684 0.000) 13.696 3.985 ( 2.468 2.468 0.000) 3.490 4.093 ( 2.036 2.036 0.000) 2.879 4.143 ( 3.905 3.905 0.000) 5.523 4.164 ( 2.407 2.407 0.000) 3.404 4.227 ( 0.502 0.502 0.000) 0.710 4.416 ( -1.318 -1.318 0.000) 1.863 4.498 ( -6.816 -6.816 0.000) 9.639 4.504 ( -1.900 -1.900 0.000) 2.687 4.587 ( -1.252 -1.252 0.000) 1.771 4.805 ( -2.981 -2.981 0.000) 4.215 5.010 ( 4.623 4.623 0.000) 6.538 5.171 ( -7.636 -7.636 0.000) 10.798 5.268 ( 0.549 0.549 0.000) 0.777 5.354 ( -7.786 -7.786 0.000) 11.012 5.429 ( -0.874 -0.874 0.000) 1.235 5.502 ( -0.829 -0.829 0.000) 1.173 5.561 ( -1.103 -1.103 0.000) 1.560 5.595 ( -3.751 -3.751 0.000) 5.305 6.051 ( 0.733 0.733 0.000) 1.037 6.064 ( 0.108 0.108 0.000) 0.153 6.327 ( 1.955 1.955 0.000) 2.765 6.392 ( 1.870 1.870 0.000) 2.644 6.511 ( 4.583 4.583 0.000) 6.481 6.545 ( 4.222 4.222 0.000) 5.971 6.821 ( 0.595 0.595 0.000) 0.842 7.057 ( -4.072 -4.072 0.000) 5.759 7.191 ( 1.579 1.579 0.000) 2.233 7.413 ( -5.471 -5.471 0.000) 7.738 9.625 ( -1.261 -1.261 0.000) 1.784 9.645 ( -2.281 -2.281 0.000) 3.226 9.814 ( 1.207 1.207 0.000) 1.707 9.860 ( 0.595 0.595 0.000) 0.842 9.983 ( 0.205 0.205 0.000) 0.290 10.085 ( -2.651 -2.651 0.000) 3.748 10.496 ( 3.834 3.834 0.000) 5.422 10.614 ( -1.229 -1.229 0.000) 1.738======================= Grid point 17 (9/40) =======================q-point: (-0.50 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 48Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.320 ( -6.497 10.243 0.000) 12.130 1.320 ( 6.497 10.243 0.000) 12.130 1.655 ( -13.938 5.487 0.000) 14.979 1.655 ( 13.938 5.487 0.000) 14.979 1.906 ( -3.381 -1.085 0.000) 3.551 1.906 ( 3.381 -1.085 0.000) 3.551 2.427 ( -3.777 -10.390 0.000) 11.055 2.427 ( 3.777 -10.390 0.000) 11.055 2.853 ( -3.209 -3.791 0.000) 4.966 2.853 ( 3.209 -3.791 0.000) 4.966 3.413 ( -1.106 -1.564 0.000) 1.915 3.413 ( 1.106 -1.564 0.000) 1.915 3.560 ( -7.389 9.817 0.000) 12.287 3.560 ( 7.389 9.817 0.000) 12.287 3.870 ( -3.628 1.860 0.000) 4.077 3.870 ( 3.628 1.860 0.000) 4.077 3.952 ( -5.866 5.619 0.000) 8.123 3.952 ( 5.866 5.619 0.000) 8.123 4.118 ( -3.350 10.573 0.000) 11.091 4.118 ( 3.350 10.573 0.000) 11.091 4.186 ( -4.880 4.850 0.000) 6.880 4.186 ( 4.880 4.850 0.000) 6.880 4.299 ( -7.492 -2.487 0.000) 7.894 4.299 ( 7.492 -2.487 0.000) 7.894 4.442 ( -4.173 -1.176 0.000) 4.336 4.442 ( 4.173 -1.176 0.000) 4.336 4.703 ( -9.593 -9.482 0.000) 13.488 4.703 ( 9.593 -9.482 0.000) 13.488 5.086 ( -2.046 -7.243 0.000) 7.526 5.086 ( 2.046 -7.243 0.000) 7.526 5.236 ( -2.122 0.957 0.000) 2.328 5.236 ( 2.122 0.957 0.000) 2.328 5.465 ( -3.831 -1.200 0.000) 4.014 5.465 ( 3.831 -1.200 0.000) 4.014 5.547 ( -0.368 -3.274 0.000) 3.295 5.547 ( 0.368 -3.274 0.000) 3.295 6.059 ( -0.480 -0.509 0.000) 0.700 6.059 ( 0.480 -0.509 0.000) 0.700 6.371 ( -1.934 1.672 0.000) 2.557 6.371 ( 1.934 1.672 0.000) 2.557 6.590 ( -1.747 10.309 0.000) 10.455 6.590 ( 1.747 10.309 0.000) 10.455 6.909 ( -7.204 -2.419 0.000) 7.599 6.909 ( 7.204 -2.419 0.000) 7.599 7.290 ( -5.761 -5.124 0.000) 7.710 7.290 ( 5.761 -5.124 0.000) 7.710 9.615 ( -0.451 -1.792 0.000) 1.848 9.615 ( 0.451 -1.792 0.000) 1.848 9.848 ( -1.642 1.954 0.000) 2.552 9.848 ( 1.642 1.954 0.000) 2.552 10.018 ( -2.973 -1.884 0.000) 3.520 10.018 ( 2.973 -1.884 0.000) 3.520 10.571 ( -2.857 1.010 0.000) 3.031 10.571 ( 2.857 1.010 0.000) 3.031======================= Grid point 27 (10/40) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 24Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.467 ( 0.000 0.000 0.000) 0.000 1.467 ( 0.000 0.000 0.000) 0.000 1.721 ( 0.000 0.000 0.000) 0.000 1.721 ( 0.000 0.000 0.000) 0.000 1.888 ( 0.000 0.000 0.000) 0.000 1.888 ( 0.000 0.000 0.000) 0.000 2.284 ( 0.000 0.000 0.000) 0.000 2.284 ( 0.000 0.000 0.000) 0.000 2.814 ( 0.000 0.000 0.000) 0.000 2.814 ( 0.000 0.000 0.000) 0.000 3.388 ( 0.000 0.000 0.000) 0.000 3.388 ( 0.000 0.000 0.000) 0.000 3.718 ( -0.000 -0.000 0.000) 0.000 3.718 ( 0.000 0.000 0.000) 0.000 3.846 ( 0.000 0.000 0.000) 0.000 3.846 ( 0.000 0.000 0.000) 0.000 4.038 ( 0.000 0.000 0.000) 0.000 4.038 ( 0.000 0.000 0.000) 0.000 4.186 ( 0.000 0.000 0.000) 0.000 4.186 ( 0.000 0.000 0.000) 0.000 4.200 ( -0.000 -0.000 0.000) 0.000 4.200 ( 0.000 0.000 0.000) 0.000 4.458 ( -0.000 -0.000 0.000) 0.000 4.458 ( 0.000 0.000 0.000) 0.000 4.471 ( -0.000 -0.000 0.000) 0.000 4.471 ( 0.000 0.000 0.000) 0.000 4.478 ( -0.000 -0.000 0.000) 0.000 4.478 ( 0.000 0.000 0.000) 0.000 4.946 ( 0.000 0.000 0.000) 0.000 4.946 ( 0.000 0.000 0.000) 0.000 5.298 ( 0.000 0.000 0.000) 0.000 5.298 ( 0.000 0.000 0.000) 0.000 5.405 ( 0.000 0.000 0.000) 0.000 5.405 ( 0.000 0.000 0.000) 0.000 5.529 ( 0.000 0.000 0.000) 0.000 5.529 ( 0.000 0.000 0.000) 0.000 6.050 ( 0.000 0.000 0.000) 0.000 6.050 ( 0.000 0.000 0.000) 0.000 6.387 ( 0.000 0.000 0.000) 0.000 6.387 ( 0.000 0.000 0.000) 0.000 6.772 ( 0.000 0.000 0.000) 0.000 6.772 ( 0.000 0.000 0.000) 0.000 6.826 ( -0.000 -0.000 0.000) 0.000 6.826 ( 0.000 0.000 0.000) 0.000 7.227 ( 0.000 0.000 0.000) 0.000 7.227 ( 0.000 0.000 0.000) 0.000 9.595 ( 0.000 0.000 0.000) 0.000 9.595 ( 0.000 0.000 0.000) 0.000 9.880 ( 0.000 0.000 0.000) 0.000 9.880 ( 0.000 0.000 0.000) 0.000 9.985 ( 0.000 0.000 0.000) 0.000 9.985 ( 0.000 0.000 0.000) 0.000 10.584 ( 0.000 0.000 0.000) 0.000 10.584 ( 0.000 0.000 0.000) 0.000======================= Grid point 49 (11/40) =======================q-point: ( 0.00 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 40Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.290 ( 0.000 0.000 12.208) 12.208 0.290 ( 0.000 0.000 12.208) 12.208 0.945 ( 0.000 0.000 44.626) 44.626 1.643 ( 0.000 0.000 0.971) 0.971 1.643 ( 0.000 0.000 0.971) 0.971 2.363 ( 0.000 0.000 -2.255) 2.255 2.718 ( 0.000 0.000 -2.107) 2.107 2.718 ( 0.000 0.000 -2.107) 2.107 2.920 ( 0.000 0.000 -0.172) 0.172 3.013 ( 0.000 0.000 -10.271) 10.271 3.013 ( 0.000 0.000 -10.271) 10.271 3.225 ( 0.000 0.000 -5.180) 5.180 3.379 ( 0.000 0.000 -4.872) 4.872 3.597 ( 0.000 0.000 -0.027) 0.027 3.601 ( 0.000 0.000 1.023) 1.023 3.601 ( 0.000 0.000 1.023) 1.023 3.609 ( 0.000 0.000 3.803) 3.803 3.823 ( 0.000 0.000 -7.090) 7.090 3.823 ( 0.000 0.000 -7.090) 7.090 3.838 ( 0.000 0.000 -0.624) 0.624 4.107 ( 0.000 0.000 11.222) 11.222 4.135 ( 0.000 0.000 0.869) 0.869 4.360 ( 0.000 0.000 6.226) 6.226 4.360 ( 0.000 0.000 6.226) 6.226 4.508 ( 0.000 0.000 -13.767) 13.767 4.602 ( 0.000 0.000 -0.066) 0.066 4.602 ( 0.000 0.000 -0.066) 0.066 5.128 ( 0.000 0.000 13.116) 13.116 5.128 ( 0.000 0.000 13.116) 13.116 5.258 ( 0.000 0.000 13.890) 13.890 5.280 ( 0.000 0.000 -19.054) 19.054 5.419 ( 0.000 0.000 -1.640) 1.640 5.441 ( 0.000 0.000 6.398) 6.398 5.441 ( 0.000 0.000 6.398) 6.398 5.485 ( 0.000 0.000 -8.836) 8.836 5.852 ( 0.000 0.000 1.287) 1.287 6.031 ( 0.000 0.000 -0.863) 0.863 6.062 ( 0.000 0.000 7.322) 7.322 6.386 ( 0.000 0.000 1.872) 1.872 6.424 ( 0.000 0.000 -4.350) 4.350 6.424 ( 0.000 0.000 -4.350) 4.350 6.515 ( 0.000 0.000 3.717) 3.717 6.719 ( 0.000 0.000 3.946) 3.946 7.062 ( 0.000 0.000 -7.414) 7.414 7.062 ( 0.000 0.000 -7.414) 7.414 7.680 ( 0.000 0.000 -6.384) 6.384 9.680 ( 0.000 0.000 0.801) 0.801 9.799 ( 0.000 0.000 -1.404) 1.404 9.837 ( 0.000 0.000 0.642) 0.642 9.837 ( 0.000 0.000 0.642) 0.642 10.043 ( 0.000 0.000 5.231) 5.231 10.125 ( 0.000 0.000 -2.031) 2.031 10.125 ( 0.000 0.000 -2.031) 2.031 10.681 ( 0.000 0.000 -2.683) 2.683======================= Grid point 50 (12/40) =======================q-point: ( 0.17 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.574 ( 17.932 0.000 6.497) 19.073 0.687 ( 17.008 0.000 14.941) 22.638 1.098 ( 18.938 0.000 25.390) 31.676 1.575 ( -5.381 0.000 2.138) 5.790 1.764 ( 8.669 0.000 2.286) 8.965 2.259 ( -9.126 0.000 -1.140) 9.197 2.718 ( -1.034 0.000 -3.206) 3.368 2.747 ( -1.121 0.000 -2.146) 2.422 2.818 ( -3.326 0.000 -4.843) 5.875 3.014 ( 0.267 0.000 -8.572) 8.576 3.124 ( 5.692 0.000 -7.471) 9.393 3.292 ( 1.038 0.000 -5.598) 5.694 3.367 ( 2.985 0.000 -5.621) 6.364 3.512 ( -3.664 0.000 -1.406) 3.925 3.543 ( -1.508 0.000 3.844) 4.129 3.605 ( 0.642 0.000 -0.506) 0.817 3.718 ( 4.120 0.000 1.240) 4.302 3.800 ( -0.077 0.000 -7.786) 7.786 3.895 ( 5.506 0.000 -4.138) 6.888 3.952 ( 5.353 0.000 1.427) 5.540 4.040 ( -4.485 0.000 8.264) 9.403 4.175 ( 3.883 0.000 1.203) 4.065 4.320 ( -7.550 0.000 -0.008) 7.550 4.389 ( 0.205 0.000 -2.996) 3.003 4.432 ( 1.087 0.000 -1.180) 1.605 4.632 ( 1.731 0.000 2.487) 3.030 4.767 ( 6.108 0.000 0.399) 6.121 4.980 ( -6.303 0.000 12.965) 14.416 5.160 ( 1.069 0.000 8.966) 9.030 5.221 ( -3.845 0.000 -12.287) 12.875 5.305 ( -0.881 0.000 0.751) 1.157 5.422 ( 7.379 0.000 8.344) 11.139 5.443 ( 0.114 0.000 -5.063) 5.064 5.526 ( 3.288 0.000 0.209) 3.295 5.539 ( 2.050 0.000 0.341) 2.078 5.836 ( -1.754 0.000 2.362) 2.942 5.989 ( -4.761 0.000 2.054) 5.185 6.053 ( 0.682 0.000 2.624) 2.711 6.278 ( -5.445 0.000 8.044) 9.714 6.376 ( -0.125 0.000 1.417) 1.422 6.455 ( 0.499 0.000 2.221) 2.276 6.655 ( 2.891 0.000 -7.426) 7.969 6.744 ( 1.073 0.000 0.619) 1.238 6.984 ( -4.425 0.000 -3.352) 5.552 7.103 ( 4.018 0.000 -9.434) 10.254 7.568 ( -5.890 0.000 -5.654) 8.164 9.681 ( 0.256 0.000 0.710) 0.755 9.771 ( -2.212 0.000 -0.664) 2.309 9.828 ( -0.726 0.000 0.663) 0.984 9.908 ( 2.712 0.000 -2.504) 3.691 9.999 ( -3.489 0.000 3.612) 5.021 10.105 ( -1.564 0.000 -0.553) 1.659 10.205 ( 6.935 0.000 -2.709) 7.446 10.659 ( -1.610 0.000 -2.447) 2.929======================= Grid point 51 (13/40) =======================q-point: ( 0.33 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 88Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.906 ( 12.575 0.000 9.902) 16.005 1.031 ( 18.398 0.000 7.736) 19.959 1.381 ( -5.124 0.000 5.078) 7.215 1.650 ( 17.396 0.000 4.935) 18.082 1.854 ( -4.831 0.000 0.902) 4.914 2.065 ( -3.918 0.000 6.590) 7.666 2.658 ( -2.612 0.000 -2.715) 3.768 2.695 ( -2.675 0.000 -2.815) 3.883 2.851 ( 5.551 0.000 -4.646) 7.238 3.043 ( 2.623 0.000 -5.504) 6.097 3.192 ( -1.149 0.000 -3.064) 3.272 3.239 ( -2.353 0.000 -6.978) 7.364 3.396 ( -1.306 0.000 -6.023) 6.163 3.485 ( -2.307 0.000 -2.343) 3.288 3.589 ( 6.544 0.000 -3.473) 7.409 3.652 ( 3.372 0.000 -0.689) 3.442 3.774 ( 0.858 0.000 0.351) 0.927 3.800 ( 0.408 0.000 -4.830) 4.847 3.909 ( -4.770 0.000 2.841) 5.552 3.991 ( -3.818 0.000 2.835) 4.755 4.052 ( 3.075 0.000 2.585) 4.017 4.105 ( -3.987 0.000 1.797) 4.373 4.305 ( 4.687 0.000 1.713) 4.990 4.381 ( -0.551 0.000 -5.325) 5.354 4.450 ( 2.149 0.000 -0.543) 2.216 4.682 ( -3.661 0.000 9.309) 10.003 4.801 ( 5.009 0.000 3.375) 6.039 4.994 ( 5.721 0.000 2.233) 6.141 5.139 ( -2.487 0.000 -1.984) 3.181 5.185 ( 0.356 0.000 0.580) 0.681 5.335 ( 1.233 0.000 3.460) 3.673 5.410 ( -3.283 0.000 0.977) 3.425 5.487 ( 0.664 0.000 -0.560) 0.869 5.557 ( -1.138 0.000 1.295) 1.723 5.617 ( 3.972 0.000 -1.398) 4.211 5.774 ( -3.714 0.000 6.196) 7.224 5.911 ( -0.489 0.000 -2.572) 2.618 6.039 ( -2.793 0.000 1.604) 3.221 6.235 ( 1.689 0.000 7.906) 8.085 6.383 ( 0.022 0.000 3.934) 3.934 6.415 ( -2.557 0.000 5.004) 5.620 6.604 ( -7.015 0.000 0.472) 7.031 6.781 ( 4.193 0.000 -5.427) 6.858 6.928 ( -1.977 0.000 -4.647) 5.050 7.220 ( 6.176 0.000 -10.456) 12.144 7.460 ( -4.801 0.000 -8.797) 10.022 9.690 ( 0.605 0.000 0.906) 1.089 9.727 ( -1.557 0.000 0.511) 1.639 9.814 ( -0.303 0.000 0.790) 0.846 9.897 ( -3.787 0.000 2.150) 4.355 9.965 ( 1.551 0.000 -1.293) 2.019 10.062 ( -2.344 0.000 -0.652) 2.433 10.370 ( 7.660 0.000 -3.183) 8.295 10.610 ( -3.199 0.000 -2.643) 4.150======================= Grid point 52 (14/40) =======================q-point: (-0.50 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.153 ( -9.684 0.000 5.901) 11.341 1.153 ( 9.684 0.000 5.901) 11.341 1.490 ( -18.141 0.000 1.817) 18.232 1.490 ( 18.141 0.000 1.817) 18.232 1.995 ( -7.334 0.000 6.836) 10.026 1.995 ( 7.334 0.000 6.836) 10.026 2.646 ( -1.308 0.000 -2.750) 3.045 2.646 ( 1.308 0.000 -2.750) 3.045 3.031 ( -8.127 0.000 -6.706) 10.536 3.031 ( 8.127 0.000 -6.706) 10.536 3.163 ( -3.293 0.000 -0.640) 3.354 3.163 ( 3.293 0.000 -0.640) 3.354 3.418 ( -3.114 0.000 -7.824) 8.421 3.418 ( 3.114 0.000 -7.824) 8.421 3.697 ( -2.351 0.000 -3.236) 4.000 3.697 ( 2.351 0.000 -3.236) 4.000 3.794 ( -4.348 0.000 -1.116) 4.489 3.794 ( 4.348 0.000 -1.116) 4.489 3.843 ( -4.225 0.000 4.397) 6.097 3.843 ( 4.225 0.000 4.397) 6.097 4.106 ( -1.043 0.000 3.925) 4.061 4.106 ( 1.043 0.000 3.925) 4.061 4.369 ( -1.612 0.000 1.372) 2.117 4.369 ( 1.612 0.000 1.372) 2.117 4.541 ( -6.344 0.000 -2.498) 6.818 4.541 ( 6.344 0.000 -2.498) 6.818 4.985 ( -8.005 0.000 4.254) 9.065 4.985 ( 8.005 0.000 4.254) 9.065 5.158 ( -3.547 0.000 -0.557) 3.590 5.158 ( 3.547 0.000 -0.557) 3.590 5.349 ( -1.959 0.000 5.145) 5.505 5.349 ( 1.959 0.000 5.145) 5.505 5.509 ( -1.878 0.000 -0.909) 2.086 5.509 ( 1.878 0.000 -0.909) 2.086 5.694 ( -3.608 0.000 0.838) 3.704 5.694 ( 3.608 0.000 0.838) 3.704 5.961 ( -3.790 0.000 -0.097) 3.791 5.961 ( 3.790 0.000 -0.097) 3.791 6.309 ( -4.350 0.000 7.306) 8.503 6.309 ( 4.350 0.000 7.306) 8.503 6.462 ( -5.125 0.000 2.200) 5.577 6.462 ( 5.125 0.000 2.200) 5.577 6.870 ( -3.548 0.000 -5.780) 6.782 6.870 ( 3.548 0.000 -5.780) 6.782 7.349 ( -5.686 0.000 -9.840) 11.365 7.349 ( 5.686 0.000 -9.840) 11.365 9.705 ( -0.709 0.000 1.067) 1.281 9.705 ( 0.709 0.000 1.067) 1.281 9.829 ( -1.981 0.000 1.435) 2.446 9.829 ( 1.981 0.000 1.435) 2.446 10.010 ( -2.399 0.000 -1.195) 2.680 10.010 ( 2.399 0.000 -1.195) 2.680 10.515 ( -5.663 0.000 -2.876) 6.352 10.515 ( 5.663 0.000 -2.876) 6.352======================= Grid point 57 (15/40) =======================q-point: ( 0.17 0.17 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.758 ( 14.250 14.250 5.691) 20.941 0.806 ( 9.107 9.107 18.361) 22.428 1.268 ( 15.426 15.426 12.596) 25.191 1.571 ( -2.983 -2.983 2.380) 4.844 1.796 ( 5.082 5.082 4.830) 8.659 2.202 ( -5.787 -5.787 -0.073) 8.185 2.684 ( -4.847 -4.847 -2.581) 7.324 2.751 ( 0.323 0.323 -1.315) 1.393 2.778 ( -1.683 -1.683 -7.435) 7.807 3.071 ( -1.790 -1.790 -4.175) 4.882 3.074 ( 2.772 2.772 -7.679) 8.621 3.375 ( 1.647 1.647 -5.578) 6.045 3.381 ( 3.725 3.725 -5.617) 7.701 3.462 ( 0.091 0.091 -3.065) 3.068 3.573 ( 1.367 1.367 3.848) 4.306 3.630 ( 1.386 1.386 -1.992) 2.795 3.742 ( 2.278 2.278 1.127) 3.413 3.838 ( 0.453 0.453 -4.583) 4.628 3.861 ( 1.611 1.611 -4.313) 4.878 3.971 ( 0.810 0.810 4.402) 4.548 4.103 ( 4.148 4.148 4.581) 7.443 4.132 ( -4.606 -4.606 -4.985) 8.203 4.267 ( -1.470 -1.470 1.159) 2.381 4.427 ( 1.737 1.737 3.161) 4.004 4.450 ( 2.181 2.181 -2.432) 3.928 4.671 ( 0.547 0.547 -0.055) 0.775 4.765 ( -0.399 -0.399 4.168) 4.206 4.994 ( -0.964 -0.964 11.194) 11.277 5.016 ( -4.623 -4.623 6.744) 9.392 5.246 ( -0.028 -0.028 -5.659) 5.660 5.279 ( -0.417 -0.417 1.705) 1.804 5.410 ( -1.094 -1.094 -5.491) 5.705 5.534 ( 0.811 0.811 0.331) 1.194 5.549 ( 3.126 3.126 2.377) 5.020 5.583 ( 4.394 4.394 2.370) 6.651 5.818 ( -1.953 -1.953 3.646) 4.574 5.984 ( -2.315 -2.315 3.373) 4.701 6.010 ( -1.208 -1.208 -1.520) 2.286 6.307 ( 0.405 0.405 9.088) 9.106 6.347 ( -0.787 -0.787 1.536) 1.896 6.436 ( 0.484 0.484 0.203) 0.714 6.672 ( -2.282 -2.282 -2.206) 3.909 6.751 ( 1.149 1.149 -0.023) 1.626 7.013 ( 1.146 1.146 -7.681) 7.850 7.066 ( -0.334 -0.334 -7.394) 7.409 7.514 ( -3.955 -3.955 -7.016) 8.972 9.680 ( -0.172 -0.172 0.936) 0.967 9.754 ( -1.757 -1.757 -0.458) 2.527 9.829 ( -0.785 -0.785 1.373) 1.766 9.864 ( -1.129 -1.129 -1.094) 1.935 10.000 ( -0.601 -0.601 2.573) 2.710 10.144 ( -0.152 -0.152 -0.512) 0.556 10.242 ( 5.234 5.234 -3.801) 8.321 10.640 ( -1.427 -1.427 -2.738) 3.402======================= Grid point 58 (16/40) =======================q-point: ( 0.33 0.17 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.000 ( 10.173 8.570 11.631) 17.670 1.122 ( 17.167 7.509 6.218) 19.742 1.433 ( -5.530 4.863 5.067) 8.939 1.678 ( 15.264 2.763 1.960) 15.636 1.885 ( -2.230 2.565 3.161) 4.642 2.037 ( -5.211 -2.431 5.985) 8.300 2.597 ( -2.238 -5.980 -1.675) 6.601 2.692 ( -4.354 -1.609 -2.573) 5.308 2.802 ( 3.712 -3.650 -5.194) 7.354 3.017 ( -2.180 -4.048 -3.221) 5.614 3.168 ( 4.122 3.678 -3.568) 6.577 3.336 ( -2.470 5.498 -5.924) 8.452 3.424 ( 0.878 1.257 -6.448) 6.628 3.550 ( -1.619 5.153 -2.184) 5.826 3.585 ( 4.830 0.119 -2.360) 5.377 3.682 ( 2.151 3.661 -2.974) 5.184 3.778 ( -1.238 -0.653 -3.268) 3.555 3.826 ( 3.382 2.553 -1.270) 4.424 3.929 ( 0.549 1.307 -0.724) 1.592 3.967 ( -5.399 0.740 -0.708) 5.495 4.061 ( 6.061 0.828 0.132) 6.118 4.179 ( 0.683 4.441 4.892) 6.643 4.288 ( 2.844 -0.237 2.743) 3.958 4.426 ( -3.260 1.377 -0.306) 3.552 4.473 ( 0.434 3.868 -3.367) 5.146 4.639 ( -4.141 -4.555 5.354) 8.159 4.753 ( 2.980 -3.312 7.347) 8.592 4.982 ( 4.010 -2.736 0.356) 4.867 5.055 ( 3.118 -3.560 7.571) 8.928 5.212 ( -3.548 -0.708 -3.138) 4.789 5.288 ( 0.386 0.520 3.481) 3.541 5.407 ( 0.751 -1.772 -0.429) 1.972 5.490 ( -4.522 -1.368 1.701) 5.022 5.560 ( 0.074 -1.019 2.840) 3.018 5.664 ( 0.709 2.990 1.481) 3.411 5.752 ( -3.597 -2.140 6.877) 8.051 5.933 ( -0.038 1.786 -4.586) 4.922 6.005 ( -0.811 -2.411 -1.878) 3.162 6.306 ( 1.404 5.638 5.312) 7.872 6.366 ( 0.859 -0.028 4.048) 4.138 6.448 ( -0.064 2.304 2.605) 3.478 6.573 ( -5.705 -2.190 1.449) 6.280 6.792 ( 3.092 0.088 -3.761) 4.870 6.957 ( -3.735 2.815 -6.159) 7.733 7.169 ( 6.486 -4.291 -9.431) 12.224 7.420 ( -4.884 -3.505 -8.710) 10.583 9.673 ( -0.253 -1.328 1.352) 1.912 9.711 ( -1.921 -2.023 0.742) 2.887 9.804 ( -0.164 0.417 0.909) 1.014 9.863 ( -0.785 -1.926 0.113) 2.083 9.989 ( 0.562 1.378 0.983) 1.784 10.100 ( -3.044 1.473 -0.376) 3.402 10.385 ( 6.924 1.771 -3.688) 8.043 10.598 ( -2.737 -0.897 -3.095) 4.228======================= Grid point 59 (17/40) =======================q-point: (-0.50 0.17 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.212 ( -8.668 5.992 6.829) 12.557 1.212 ( 8.668 5.992 6.829) 12.557 1.561 ( -16.811 5.967 2.655) 18.035 1.561 ( 16.811 5.967 2.655) 18.035 1.974 ( -6.025 -1.714 5.321) 8.219 1.974 ( 6.025 -1.714 5.321) 8.219 2.605 ( -2.828 -4.784 -1.649) 5.797 2.605 ( 2.828 -4.784 -1.649) 5.797 2.929 ( -6.445 -6.148 -3.774) 9.674 2.929 ( 6.445 -6.148 -3.774) 9.674 3.256 ( -4.415 6.104 -4.016) 8.537 3.256 ( 4.415 6.104 -4.016) 8.537 3.477 ( -3.769 4.420 -4.942) 7.627 3.477 ( 3.769 4.420 -4.942) 7.627 3.666 ( -2.440 -1.157 -4.791) 5.500 3.666 ( 2.440 -1.157 -4.791) 5.500 3.813 ( -4.263 3.239 -2.389) 5.862 3.813 ( 4.263 3.239 -2.389) 5.862 3.927 ( -1.566 5.028 1.234) 5.409 3.927 ( 1.566 5.028 1.234) 5.409 4.171 ( -2.127 5.345 3.563) 6.767 4.171 ( 2.127 5.345 3.563) 6.767 4.344 ( -3.936 -1.501 1.459) 4.458 4.344 ( 3.936 -1.501 1.459) 4.458 4.515 ( -4.198 -2.596 -0.274) 4.943 4.515 ( 4.198 -2.596 -0.274) 4.943 4.933 ( -9.458 -4.062 4.736) 11.331 4.933 ( 9.458 -4.062 4.736) 11.331 5.142 ( -4.406 -1.804 0.264) 4.769 5.142 ( 4.406 -1.804 0.264) 4.769 5.326 ( -5.155 -1.251 4.787) 7.145 5.326 ( 5.155 -1.251 4.787) 7.145 5.512 ( -4.089 -0.623 2.071) 4.626 5.512 ( 4.089 -0.623 2.071) 4.626 5.684 ( -2.316 -1.420 3.175) 4.179 5.684 ( 2.316 -1.420 3.175) 4.179 5.970 ( -2.288 0.564 -4.061) 4.695 5.970 ( 2.288 0.564 -4.061) 4.695 6.354 ( -2.158 3.560 4.945) 6.464 6.354 ( 2.158 3.560 4.945) 6.464 6.470 ( -3.178 1.694 2.141) 4.190 6.470 ( 3.178 1.694 2.141) 4.190 6.873 ( -4.068 0.053 -5.458) 6.807 6.873 ( 4.068 0.053 -5.458) 6.807 7.304 ( -5.943 -3.904 -9.267) 11.680 7.304 ( 5.943 -3.904 -9.267) 11.680 9.679 ( -0.916 -2.113 1.438) 2.715 9.679 ( 0.916 -2.113 1.438) 2.715 9.826 ( -1.898 0.272 0.656) 2.027 9.826 ( 1.898 0.272 0.656) 2.027 10.032 ( -2.978 1.076 -0.171) 3.171 10.032 ( 2.978 1.076 -0.171) 3.171 10.516 ( -5.035 0.222 -3.317) 6.034 10.516 ( 5.035 0.222 -3.317) 6.034======================= Grid point 65 (18/40) =======================q-point: ( 0.33 0.33 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 76Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.235 ( 10.935 10.935 11.896) 19.510 1.313 ( 10.524 10.524 4.727) 15.616 1.545 ( 3.769 3.769 6.203) 8.179 1.771 ( 5.855 5.855 -0.959) 8.335 1.942 ( 1.014 1.014 4.207) 4.445 1.947 ( -5.737 -5.737 4.676) 9.364 2.456 ( -4.941 -4.941 0.554) 7.010 2.591 ( -7.155 -7.155 1.260) 10.197 2.759 ( 0.623 0.623 -5.463) 5.533 2.920 ( -4.403 -4.403 -0.870) 6.288 3.279 ( 4.262 4.262 -5.483) 8.149 3.399 ( -1.571 -1.571 -4.729) 5.225 3.456 ( 4.716 4.716 -3.895) 7.723 3.619 ( 2.451 2.451 -7.308) 8.088 3.662 ( 2.587 2.587 1.271) 3.873 3.720 ( 0.615 0.615 -9.367) 9.407 3.821 ( 2.072 2.072 -5.058) 5.846 3.890 ( 4.171 4.171 -8.523) 10.365 3.938 ( 2.349 2.349 -3.815) 5.059 4.034 ( 1.557 1.557 -1.081) 2.453 4.113 ( 4.438 4.438 0.335) 6.285 4.265 ( 3.398 3.398 5.935) 7.637 4.299 ( 3.093 3.093 4.085) 5.985 4.455 ( -4.035 -4.035 0.788) 5.760 4.496 ( -2.704 -2.704 2.562) 4.603 4.562 ( 1.325 1.325 0.606) 1.969 4.694 ( -1.067 -1.067 12.184) 12.277 4.886 ( -3.076 -3.076 6.249) 7.614 5.056 ( 2.406 2.406 3.316) 4.751 5.155 ( -5.844 -5.844 -1.972) 8.497 5.313 ( 0.855 0.855 4.792) 4.942 5.383 ( 1.117 1.117 0.494) 1.655 5.406 ( -5.561 -5.561 4.921) 9.277 5.554 ( 0.846 0.846 4.644) 4.795 5.655 ( -3.858 -3.858 4.734) 7.224 5.686 ( -3.402 -3.402 8.187) 9.496 5.963 ( 0.541 0.541 -6.602) 6.646 5.977 ( 0.143 0.143 -6.541) 6.544 6.366 ( 1.431 1.431 2.307) 3.069 6.422 ( 0.939 0.939 1.998) 2.399 6.512 ( 3.889 3.889 0.054) 5.500 6.568 ( 2.721 2.721 1.864) 4.276 6.783 ( 0.150 0.150 -3.562) 3.569 6.988 ( -3.618 -3.618 -6.376) 8.175 7.106 ( 2.011 2.011 -8.086) 8.572 7.324 ( -5.210 -5.210 -8.396) 11.171 9.643 ( -1.198 -1.198 1.679) 2.385 9.661 ( -2.069 -2.069 1.432) 3.258 9.822 ( 0.935 0.935 0.623) 1.461 9.853 ( 0.612 0.612 -0.694) 1.109 10.002 ( 0.232 0.232 1.745) 1.775 10.088 ( -2.288 -2.288 0.509) 3.276 10.451 ( 3.925 3.925 -4.061) 6.878 10.575 ( -1.411 -1.411 -3.660) 4.168======================= Grid point 66 (19/40) =======================q-point: (-0.50 0.33 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.407 ( -4.627 11.145 8.061) 14.512 1.407 ( 4.627 11.145 8.061) 14.512 1.702 ( -12.415 5.998 4.033) 14.366 1.702 ( 12.415 5.998 4.033) 14.366 1.923 ( -4.502 -3.176 2.224) 5.942 1.923 ( 4.502 -3.176 2.224) 5.942 2.451 ( -4.349 -8.103 2.160) 9.446 2.451 ( 4.349 -8.103 2.160) 9.446 2.823 ( -4.532 -3.438 -2.297) 6.135 2.823 ( 4.532 -3.438 -2.297) 6.135 3.343 ( -2.665 1.131 -5.545) 6.255 3.343 ( 2.665 1.131 -5.545) 6.255 3.587 ( -5.784 5.727 -1.023) 8.203 3.587 ( 5.784 5.727 -1.023) 8.203 3.696 ( -2.288 3.449 -10.944) 11.700 3.696 ( 2.288 3.449 -10.944) 11.700 3.899 ( -3.207 3.154 -7.710) 8.926 3.899 ( 3.207 3.154 -7.710) 8.926 4.008 ( -3.152 1.897 -3.542) 5.107 4.008 ( 3.152 1.897 -3.542) 5.107 4.252 ( -8.073 -0.578 0.081) 8.094 4.252 ( 8.073 -0.578 0.081) 8.094 4.375 ( -2.194 6.469 7.045) 9.813 4.375 ( 2.194 6.469 7.045) 9.813 4.486 ( -4.540 2.354 4.557) 6.850 4.486 ( 4.540 2.354 4.557) 6.850 4.807 ( -8.009 -7.972 7.852) 13.761 4.807 ( 8.009 -7.972 7.852) 13.761 5.077 ( -1.879 -5.495 -0.183) 5.810 5.077 ( 1.879 -5.495 -0.183) 5.810 5.308 ( -2.286 1.296 6.496) 7.007 5.308 ( 2.286 1.296 6.496) 7.007 5.496 ( -6.633 -1.068 3.539) 7.594 5.496 ( 6.633 -1.068 3.539) 7.594 5.624 ( -2.101 -3.440 6.121) 7.328 5.624 ( 2.101 -3.440 6.121) 7.328 5.975 ( -0.568 -0.148 -6.705) 6.730 5.975 ( 0.568 -0.148 -6.705) 6.730 6.400 ( -1.686 0.786 1.743) 2.549 6.400 ( 1.686 0.786 1.743) 2.549 6.587 ( -2.165 8.274 -0.210) 8.555 6.587 ( 2.165 8.274 -0.210) 8.555 6.856 ( -6.376 -2.134 -4.887) 8.313 6.856 ( 6.376 -2.134 -4.887) 8.313 7.206 ( -5.587 -4.420 -7.988) 10.703 7.206 ( 5.587 -4.420 -7.988) 10.703 9.633 ( -0.412 -1.758 1.693) 2.475 9.633 ( 0.412 -1.758 1.693) 2.475 9.848 ( -1.198 1.588 -0.103) 1.992 9.848 ( 1.198 1.588 -0.103) 1.992 10.029 ( -2.508 -1.273 1.218) 3.065 10.029 ( 2.508 -1.273 1.218) 3.065 10.529 ( -2.982 0.879 -3.882) 4.973 10.529 ( 2.982 0.879 -3.882) 4.973======================= Grid point 76 (20/40) =======================q-point: (-0.50 -0.50 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 36Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.578 ( 0.000 0.000 10.295) 10.295 1.578 ( 0.000 0.000 10.295) 10.295 1.762 ( 0.000 0.000 3.702) 3.702 1.762 ( 0.000 0.000 3.702) 3.702 1.872 ( 0.000 0.000 -1.077) 1.077 1.872 ( 0.000 0.000 -1.077) 1.077 2.343 ( 0.000 0.000 5.372) 5.372 2.343 ( 0.000 0.000 5.372) 5.372 2.787 ( 0.000 0.000 -2.158) 2.158 2.787 ( 0.000 0.000 -2.158) 2.158 3.344 ( 0.000 0.000 -3.932) 3.932 3.344 ( 0.000 0.000 -3.932) 3.932 3.677 ( 0.000 0.000 -13.692) 13.692 3.677 ( 0.000 0.000 -13.692) 13.692 3.732 ( -0.000 -0.000 -0.462) 0.462 3.732 ( -0.000 -0.000 -0.462) 0.462 3.937 ( 0.000 0.000 -15.174) 15.174 3.937 ( 0.000 0.000 -15.174) 15.174 4.012 ( -0.000 -0.000 -1.575) 1.575 4.012 ( 0.000 0.000 -1.575) 1.575 4.219 ( 0.000 0.000 -0.178) 0.178 4.219 ( 0.000 0.000 -0.178) 0.178 4.539 ( -0.000 -0.000 5.331) 5.331 4.539 ( 0.000 0.000 5.331) 5.331 4.564 ( -0.000 -0.000 6.973) 6.973 4.564 ( 0.000 0.000 6.973) 6.973 4.638 ( 0.000 0.000 10.358) 10.358 4.638 ( 0.000 0.000 10.358) 10.358 4.969 ( -0.000 -0.000 2.457) 2.457 4.969 ( 0.000 0.000 2.457) 2.457 5.374 ( -0.000 -0.000 7.530) 7.530 5.374 ( 0.000 0.000 7.530) 7.530 5.443 ( 0.000 0.000 2.765) 2.765 5.443 ( 0.000 0.000 2.765) 2.765 5.588 ( 0.000 0.000 5.845) 5.845 5.588 ( 0.000 0.000 5.845) 5.845 5.971 ( 0.000 0.000 -6.612) 6.612 5.971 ( 0.000 0.000 -6.612) 6.612 6.408 ( 0.000 0.000 1.172) 1.172 6.408 ( 0.000 0.000 1.172) 1.172 6.742 ( 0.000 0.000 -2.379) 2.379 6.742 ( 0.000 0.000 -2.379) 2.379 6.778 ( -0.000 -0.000 -4.553) 4.553 6.778 ( 0.000 0.000 -4.553) 4.553 7.152 ( 0.000 0.000 -7.218) 7.218 7.152 ( 0.000 0.000 -7.218) 7.218 9.614 ( 0.000 0.000 1.726) 1.726 9.614 ( 0.000 0.000 1.726) 1.726 9.873 ( 0.000 0.000 -0.683) 0.683 9.873 ( 0.000 0.000 -0.683) 0.683 10.006 ( 0.000 0.000 2.017) 2.017 10.006 ( 0.000 0.000 2.017) 2.017 10.541 ( 0.000 0.000 -3.989) 3.989 10.541 ( 0.000 0.000 -3.989) 3.989======================= Grid point 98 (21/40) =======================q-point: ( 0.00 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 40Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.482 ( 0.000 0.000 6.477) 6.477 0.482 ( 0.000 0.000 6.477) 6.477 1.676 ( 0.000 0.000 2.046) 2.046 1.676 ( 0.000 0.000 2.046) 2.046 1.797 ( 0.000 0.000 36.094) 36.094 2.322 ( 0.000 0.000 -1.143) 1.143 2.653 ( 0.000 0.000 -3.724) 3.724 2.653 ( 0.000 0.000 -3.724) 3.724 2.809 ( 0.000 0.000 -8.432) 8.432 2.809 ( 0.000 0.000 -8.432) 8.432 2.918 ( 0.000 0.000 0.158) 0.158 3.104 ( 0.000 0.000 -5.852) 5.852 3.259 ( 0.000 0.000 -4.747) 4.747 3.609 ( 0.000 0.000 -0.478) 0.478 3.609 ( 0.000 0.000 -0.478) 0.478 3.615 ( 0.000 0.000 1.756) 1.756 3.684 ( 0.000 0.000 -5.135) 5.135 3.684 ( 0.000 0.000 -5.135) 5.135 3.690 ( 0.000 0.000 3.170) 3.170 3.838 ( 0.000 0.000 -0.503) 0.503 4.161 ( 0.000 0.000 0.470) 0.470 4.328 ( 0.000 0.000 8.262) 8.262 4.328 ( 0.000 0.000 -1.522) 1.522 4.450 ( 0.000 0.000 1.358) 1.358 4.450 ( 0.000 0.000 1.358) 1.358 4.626 ( 0.000 0.000 2.795) 2.795 4.626 ( 0.000 0.000 2.795) 2.795 4.826 ( 0.000 0.000 -22.332) 22.332 5.259 ( 0.000 0.000 -12.529) 12.529 5.266 ( 0.000 0.000 -7.063) 7.063 5.439 ( 0.000 0.000 15.580) 15.580 5.439 ( 0.000 0.000 15.580) 15.580 5.587 ( 0.000 0.000 11.479) 11.479 5.655 ( 0.000 0.000 14.308) 14.308 5.655 ( 0.000 0.000 14.308) 14.308 5.857 ( 0.000 0.000 -0.229) 0.229 6.027 ( 0.000 0.000 0.728) 0.728 6.158 ( 0.000 0.000 0.928) 0.928 6.288 ( 0.000 0.000 -8.815) 8.815 6.288 ( 0.000 0.000 -8.815) 8.815 6.503 ( 0.000 0.000 9.245) 9.245 6.603 ( 0.000 0.000 4.357) 4.357 6.807 ( 0.000 0.000 4.655) 4.655 6.846 ( 0.000 0.000 -13.115) 13.115 6.846 ( 0.000 0.000 -13.115) 13.115 7.492 ( 0.000 0.000 -11.510) 11.510 9.702 ( 0.000 0.000 1.216) 1.216 9.772 ( 0.000 0.000 -1.133) 1.133 9.858 ( 0.000 0.000 1.389) 1.389 9.858 ( 0.000 0.000 1.389) 1.389 10.070 ( 0.000 0.000 -3.099) 3.099 10.070 ( 0.000 0.000 -3.099) 3.099 10.176 ( 0.000 0.000 7.262) 7.262 10.601 ( 0.000 0.000 -4.987) 4.987======================= Grid point 99 (22/40) =======================q-point: ( 0.17 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.682 ( 14.833 0.000 3.647) 15.274 0.897 ( 26.092 0.000 6.829) 26.970 1.597 ( -2.478 0.000 13.984) 14.202 1.646 ( -1.727 0.000 4.631) 4.942 1.937 ( 7.377 0.000 18.203) 19.640 2.254 ( -4.550 0.000 1.342) 4.743 2.632 ( -1.644 0.000 -4.503) 4.794 2.686 ( 0.851 0.000 -5.363) 5.430 2.712 ( -4.763 0.000 -3.452) 5.883 2.835 ( 2.618 0.000 -7.811) 8.238 2.998 ( 4.073 0.000 -3.906) 5.644 3.167 ( 2.994 0.000 -5.676) 6.417 3.249 ( 1.224 0.000 -5.320) 5.459 3.466 ( -7.196 0.000 -2.895) 7.756 3.568 ( -3.691 0.000 -1.196) 3.880 3.613 ( -0.291 0.000 0.009) 0.291 3.649 ( 0.760 0.000 -4.497) 4.561 3.759 ( 5.016 0.000 2.163) 5.463 3.814 ( 7.432 0.000 -3.346) 8.151 3.991 ( 8.165 0.000 1.500) 8.302 4.121 ( -4.075 0.000 -1.980) 4.530 4.239 ( -4.981 0.000 6.804) 8.432 4.282 ( -2.891 0.000 1.340) 3.187 4.378 ( -4.047 0.000 -0.438) 4.071 4.510 ( 1.890 0.000 4.549) 4.926 4.699 ( 6.213 0.000 0.120) 6.214 4.733 ( 8.472 0.000 -0.420) 8.483 4.838 ( -0.280 0.000 -16.544) 16.546 5.230 ( -3.721 0.000 -7.684) 8.538 5.261 ( 0.565 0.000 -0.788) 0.970 5.364 ( -4.187 0.000 10.928) 11.703 5.462 ( 2.095 0.000 13.736) 13.895 5.593 ( 1.175 0.000 8.120) 8.205 5.639 ( -2.918 0.000 8.063) 8.575 5.680 ( 2.117 0.000 13.717) 13.879 5.862 ( 0.386 0.000 1.306) 1.362 6.012 ( -2.751 0.000 1.826) 3.302 6.135 ( -1.051 0.000 2.542) 2.750 6.293 ( 0.546 0.000 -5.519) 5.546 6.397 ( 7.985 0.000 -8.231) 11.467 6.485 ( -1.455 0.000 7.161) 7.307 6.584 ( -1.601 0.000 2.186) 2.709 6.768 ( -3.371 0.000 -0.451) 3.401 6.829 ( -1.594 0.000 -11.014) 11.129 6.875 ( 2.656 0.000 -10.005) 10.352 7.392 ( -7.794 0.000 -10.884) 13.387 9.701 ( 0.199 0.000 1.153) 1.170 9.757 ( -1.166 0.000 -0.661) 1.340 9.852 ( -0.611 0.000 1.542) 1.659 9.886 ( 1.847 0.000 0.198) 1.857 10.032 ( -3.131 0.000 -1.607) 3.519 10.102 ( 1.392 0.000 -0.932) 1.675 10.185 ( 2.077 0.000 3.206) 3.820 10.580 ( -1.671 0.000 -5.001) 5.273======================= Grid point 100 (23/40) =======================q-point: ( 0.33 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 88Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.012 ( 14.906 0.000 2.602) 15.132 1.313 ( 10.908 0.000 14.104) 17.830 1.524 ( -4.033 0.000 7.791) 8.773 1.702 ( 2.981 0.000 3.182) 4.360 2.028 ( 3.543 0.000 13.009) 13.483 2.211 ( 0.293 0.000 7.817) 7.822 2.582 ( -2.346 0.000 -4.119) 4.740 2.618 ( -2.543 0.000 -4.332) 5.023 2.743 ( 4.490 0.000 -5.106) 6.800 2.918 ( 3.767 0.000 -5.988) 7.074 3.064 ( 2.689 0.000 -6.422) 6.962 3.148 ( -1.877 0.000 -3.652) 4.106 3.264 ( -4.201 0.000 -5.880) 7.226 3.391 ( -2.243 0.000 -6.691) 7.057 3.506 ( 1.049 0.000 -4.605) 4.723 3.635 ( 1.492 0.000 -1.773) 2.317 3.683 ( 1.838 0.000 -2.791) 3.342 3.863 ( 2.211 0.000 1.713) 2.797 3.907 ( -2.138 0.000 -2.531) 3.313 4.008 ( 0.800 0.000 -2.814) 2.925 4.083 ( 1.036 0.000 4.614) 4.729 4.137 ( -6.109 0.000 2.644) 6.656 4.297 ( 6.227 0.000 -0.015) 6.227 4.381 ( 2.801 0.000 3.669) 4.616 4.508 ( -1.583 0.000 4.035) 4.335 4.745 ( -8.500 0.000 -5.203) 9.966 4.849 ( 7.148 0.000 -1.056) 7.226 4.951 ( 9.877 0.000 -0.675) 9.900 5.120 ( -1.868 0.000 1.001) 2.120 5.272 ( -1.490 0.000 2.598) 2.995 5.385 ( 3.899 0.000 -0.070) 3.900 5.515 ( 1.282 0.000 6.119) 6.251 5.554 ( -1.625 0.000 9.683) 9.818 5.577 ( -2.881 0.000 2.560) 3.854 5.704 ( -0.729 0.000 11.962) 11.985 5.866 ( -7.867 0.000 0.175) 7.869 5.919 ( 3.233 0.000 6.102) 6.906 6.108 ( -2.592 0.000 4.289) 5.011 6.329 ( 3.256 0.000 -0.058) 3.256 6.467 ( 0.306 0.000 3.134) 3.149 6.526 ( -2.772 0.000 3.800) 4.703 6.546 ( 2.768 0.000 -5.939) 6.553 6.683 ( -2.850 0.000 -3.026) 4.157 6.782 ( -2.622 0.000 -9.081) 9.452 6.961 ( 5.120 0.000 -12.610) 13.610 7.223 ( -7.315 0.000 -13.175) 15.069 9.713 ( 0.836 0.000 1.143) 1.416 9.736 ( -0.627 0.000 0.312) 0.700 9.839 ( -0.247 0.000 1.384) 1.406 9.917 ( -0.348 0.000 0.013) 0.348 9.961 ( -1.679 0.000 -0.155) 1.686 10.068 ( -3.250 0.000 2.013) 3.823 10.300 ( 6.969 0.000 -3.045) 7.605 10.531 ( -3.082 0.000 -4.701) 5.621======================= Grid point 101 (24/40) =======================q-point: (-0.50 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.287 ( -10.029 0.000 5.337) 11.360 1.287 ( 10.029 0.000 5.337) 11.360 1.602 ( -8.853 0.000 9.651) 13.096 1.602 ( 8.853 0.000 9.651) 13.096 2.164 ( -5.614 0.000 9.116) 10.706 2.164 ( 5.614 0.000 9.116) 10.706 2.574 ( -1.298 0.000 -3.692) 3.914 2.574 ( 1.298 0.000 -3.692) 3.914 2.889 ( -6.630 0.000 -6.326) 9.164 2.889 ( 6.630 0.000 -6.326) 9.164 3.128 ( -2.315 0.000 -3.483) 4.182 3.128 ( 2.315 0.000 -3.483) 4.182 3.247 ( -7.221 0.000 -7.072) 10.107 3.247 ( 7.221 0.000 -7.072) 10.107 3.606 ( -4.776 0.000 -5.201) 7.061 3.606 ( 4.776 0.000 -5.201) 7.061 3.744 ( -4.666 0.000 -5.198) 6.985 3.744 ( 4.666 0.000 -5.198) 6.985 3.986 ( -5.335 0.000 7.789) 9.441 3.986 ( 5.335 0.000 7.789) 9.441 4.095 ( -3.649 0.000 -1.555) 3.966 4.095 ( 3.649 0.000 -1.555) 3.966 4.421 ( -1.757 0.000 2.808) 3.312 4.421 ( 1.757 0.000 2.808) 3.312 4.524 ( -7.996 0.000 0.764) 8.033 4.524 ( 7.996 0.000 0.764) 8.033 5.009 ( -6.005 0.000 -2.134) 6.373 5.009 ( 6.005 0.000 -2.134) 6.373 5.186 ( -5.817 0.000 1.497) 6.006 5.186 ( 5.817 0.000 1.497) 6.006 5.476 ( -3.389 0.000 4.277) 5.457 5.476 ( 3.389 0.000 4.277) 5.457 5.553 ( -1.649 0.000 6.888) 7.083 5.553 ( 1.649 0.000 6.888) 7.083 5.709 ( -3.709 0.000 3.683) 5.227 5.709 ( 3.709 0.000 3.683) 5.227 6.022 ( -4.922 0.000 5.296) 7.230 6.022 ( 4.922 0.000 5.296) 7.230 6.424 ( -5.008 0.000 2.265) 5.496 6.424 ( 5.008 0.000 2.265) 5.496 6.514 ( -3.255 0.000 1.550) 3.606 6.514 ( 3.255 0.000 1.550) 3.606 6.717 ( -3.490 0.000 -7.599) 8.362 6.717 ( 3.490 0.000 -7.599) 8.362 7.082 ( -6.052 0.000 -14.748) 15.942 7.082 ( 6.052 0.000 -14.748) 15.942 9.728 ( -0.365 0.000 1.016) 1.080 9.728 ( 0.365 0.000 1.016) 1.080 9.860 ( -2.444 0.000 0.974) 2.631 9.860 ( 2.444 0.000 0.974) 2.631 9.997 ( -3.066 0.000 0.504) 3.107 9.997 ( 3.066 0.000 0.504) 3.107 10.439 ( -5.567 0.000 -4.117) 6.924 10.439 ( 5.567 0.000 -4.117) 6.924======================= Grid point 106 (25/40) =======================q-point: ( 0.17 0.17 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.892 ( 13.790 13.790 6.750) 20.637 1.069 ( 15.031 15.031 6.345) 22.184 1.576 ( 1.107 1.107 13.410) 13.502 1.654 ( -0.811 -0.811 5.284) 5.406 1.997 ( 4.433 4.433 15.206) 16.447 2.221 ( -2.898 -2.898 2.424) 4.762 2.594 ( -1.677 -1.677 -6.074) 6.521 2.662 ( -4.045 -4.045 -1.839) 6.009 2.698 ( -0.152 -0.152 -3.959) 3.965 2.888 ( 4.605 4.605 -9.410) 11.444 3.008 ( 0.273 0.273 -1.737) 1.780 3.237 ( 4.375 4.375 -7.513) 9.733 3.248 ( 0.829 0.829 -6.148) 6.259 3.391 ( -4.786 -4.786 -3.759) 7.743 3.552 ( -0.638 -0.638 -4.721) 4.806 3.639 ( 0.820 0.820 -5.994) 6.105 3.662 ( 0.523 0.523 1.608) 1.770 3.785 ( 2.049 2.049 -0.402) 2.925 3.835 ( 2.607 2.607 0.508) 3.722 4.055 ( 2.936 2.936 1.830) 4.538 4.063 ( -2.383 -2.383 1.006) 3.517 4.218 ( -0.256 -0.256 6.128) 6.139 4.321 ( 1.383 1.383 3.725) 4.207 4.424 ( -0.738 -0.738 -4.399) 4.522 4.461 ( 0.309 0.309 1.570) 1.630 4.691 ( 0.174 0.174 0.531) 0.585 4.786 ( 4.430 4.430 -0.637) 6.297 4.874 ( 2.009 2.009 -11.407) 11.756 5.222 ( -2.063 -2.063 2.592) 3.903 5.236 ( -1.386 -1.386 -5.650) 5.980 5.366 ( -0.112 -0.112 11.984) 11.985 5.438 ( 0.307 0.307 10.982) 10.990 5.628 ( 0.253 0.253 9.095) 9.102 5.645 ( 2.329 2.329 6.053) 6.891 5.679 ( -0.772 -0.772 6.736) 6.824 5.849 ( -0.931 -0.931 1.937) 2.342 6.020 ( -0.779 -0.779 3.103) 3.292 6.082 ( -3.423 -3.423 3.788) 6.147 6.325 ( 1.657 1.657 -5.535) 6.011 6.416 ( 2.198 2.198 -1.174) 3.323 6.474 ( -0.973 -0.973 5.243) 5.420 6.598 ( 0.875 0.875 -2.447) 2.742 6.756 ( -1.703 -1.703 -1.326) 2.749 6.814 ( -1.060 -1.060 -11.273) 11.373 6.868 ( 0.245 0.245 -9.217) 9.223 7.320 ( -5.826 -5.826 -11.258) 13.951 9.704 ( 0.238 0.238 1.285) 1.328 9.746 ( -0.897 -0.897 -0.292) 1.302 9.852 ( -1.071 -1.071 0.089) 1.517 9.860 ( -0.561 -0.561 1.544) 1.736 10.036 ( -0.583 -0.583 0.045) 0.826 10.158 ( 4.190 4.190 -4.145) 7.232 10.172 ( -0.510 -0.510 4.153) 4.215 10.557 ( -1.812 -1.812 -5.216) 5.812======================= Grid point 107 (26/40) =======================q-point: ( 0.33 0.17 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.169 ( 12.026 12.741 5.812) 18.459 1.369 ( 9.908 5.401 13.027) 17.235 1.589 ( -2.557 4.971 9.590) 11.101 1.712 ( 6.283 1.603 2.456) 6.934 2.042 ( -0.257 1.468 11.025) 11.126 2.179 ( -0.194 -3.028 7.880) 8.444 2.564 ( -2.975 -3.126 -0.970) 4.423 2.594 ( -0.576 -0.705 -5.759) 5.830 2.707 ( 3.145 -3.058 -3.925) 5.886 2.950 ( -0.560 2.016 -4.024) 4.536 3.061 ( 4.894 0.356 -5.739) 7.550 3.208 ( -2.243 3.864 -6.414) 7.817 3.259 ( -2.608 0.795 -8.067) 8.516 3.394 ( 1.443 0.418 -8.756) 8.884 3.540 ( 0.173 1.979 -6.842) 7.125 3.617 ( -0.875 -2.744 -5.790) 6.467 3.688 ( 0.512 -0.040 -1.318) 1.415 3.815 ( -2.927 -0.641 -1.398) 3.306 3.895 ( 5.696 0.804 3.004) 6.490 4.033 ( -1.583 0.626 3.710) 4.082 4.103 ( 4.233 1.457 2.913) 5.341 4.230 ( -2.694 5.492 0.269) 6.123 4.335 ( 3.355 3.086 1.097) 4.688 4.399 ( 0.671 2.147 0.785) 2.382 4.493 ( 0.100 0.706 2.577) 2.674 4.688 ( -3.652 -6.294 -0.071) 7.277 4.859 ( 3.758 3.169 -3.995) 6.335 4.969 ( 5.896 0.281 3.604) 6.916 5.117 ( -1.829 0.523 0.905) 2.107 5.267 ( 0.755 -4.800 2.386) 5.414 5.383 ( 1.216 2.933 4.801) 5.756 5.487 ( 3.312 -0.979 8.750) 9.407 5.571 ( -4.596 -0.324 5.302) 7.025 5.644 ( -0.452 4.572 1.370) 4.794 5.680 ( -1.359 -0.800 6.660) 6.844 5.880 ( 3.203 -3.116 4.669) 6.462 5.893 ( -7.840 1.309 3.715) 8.774 6.048 ( -2.034 -5.331 5.054) 7.622 6.362 ( 2.505 2.636 -0.807) 3.725 6.455 ( 0.329 -1.033 3.608) 3.767 6.473 ( 1.044 -1.191 -1.395) 2.110 6.584 ( -2.706 0.479 -0.377) 2.774 6.706 ( -1.133 1.135 -4.165) 4.463 6.781 ( -2.159 0.963 -10.318) 10.585 6.928 ( 4.981 -2.877 -11.880) 13.200 7.183 ( -6.429 -3.407 -13.202) 15.075 9.708 ( 0.126 -0.536 1.792) 1.875 9.729 ( -0.628 -0.988 0.911) 1.483 9.819 ( -0.636 -0.428 0.330) 0.835 9.865 ( -0.401 -2.731 0.120) 2.763 10.015 ( -0.387 2.789 1.158) 3.045 10.113 ( -3.367 2.499 2.165) 4.719 10.298 ( 6.795 0.389 -4.155) 7.974 10.510 ( -2.749 -1.678 -5.215) 6.129======================= Grid point 108 (27/40) =======================q-point: (-0.50 0.17 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.385 ( -7.424 8.504 8.028) 13.853 1.385 ( 7.424 8.504 8.028) 13.853 1.662 ( -8.399 5.311 7.646) 12.538 1.662 ( 8.399 5.311 7.646) 12.538 2.123 ( -5.616 -3.223 9.023) 11.106 2.123 ( 5.616 -3.223 9.023) 11.106 2.557 ( -1.897 -2.092 -2.600) 3.839 2.557 ( 1.897 -2.092 -2.600) 3.839 2.852 ( -7.920 -2.853 -3.452) 9.099 2.852 ( 7.920 -2.853 -3.452) 9.099 3.147 ( -3.081 1.871 -6.742) 7.645 3.147 ( 3.081 1.871 -6.742) 7.645 3.307 ( -6.443 4.621 -8.638) 11.726 3.307 ( 6.443 4.621 -8.638) 11.726 3.591 ( -2.596 -3.067 -6.338) 7.504 3.591 ( 2.596 -3.067 -6.338) 7.504 3.722 ( -3.731 0.797 -4.101) 5.601 3.722 ( 3.731 0.797 -4.101) 5.601 3.998 ( -3.016 0.812 5.435) 6.269 3.998 ( 3.016 0.812 5.435) 6.269 4.182 ( -2.268 6.064 -0.329) 6.483 4.182 ( 2.268 6.064 -0.329) 6.483 4.397 ( -2.040 -0.650 2.162) 3.043 4.397 ( 2.040 -0.650 2.162) 3.043 4.541 ( -6.078 1.058 2.063) 6.506 4.541 ( 6.078 1.058 2.063) 6.506 4.977 ( -4.740 -1.184 -0.096) 4.886 4.977 ( 4.740 -1.184 -0.096) 4.886 5.199 ( -6.100 -1.245 3.382) 7.085 5.199 ( 6.100 -1.245 3.382) 7.085 5.455 ( -5.796 -1.547 5.740) 8.303 5.455 ( 5.796 -1.547 5.740) 8.303 5.578 ( -4.309 2.415 3.458) 6.030 5.578 ( 4.309 2.415 3.458) 6.030 5.726 ( -5.433 1.296 4.429) 7.128 5.726 ( 5.433 1.296 4.429) 7.128 5.976 ( -4.262 -4.068 4.746) 7.565 5.976 ( 4.262 -4.068 4.746) 7.565 6.428 ( -3.007 0.219 1.668) 3.445 6.428 ( 3.007 0.219 1.668) 3.445 6.509 ( -3.130 0.426 0.107) 3.161 6.509 ( 3.130 0.426 0.107) 3.161 6.730 ( -2.377 0.833 -7.166) 7.595 6.730 ( 2.377 0.833 -7.166) 7.595 7.050 ( -6.056 -2.774 -14.139) 15.629 7.050 ( 6.056 -2.774 -14.139) 15.629 9.715 ( -0.577 -1.283 1.859) 2.331 9.715 ( 0.577 -1.283 1.859) 2.331 9.835 ( -1.753 -0.974 -0.051) 2.006 9.835 ( 1.753 -0.974 -0.051) 2.006 10.043 ( -2.744 2.743 1.500) 4.160 10.043 ( 2.744 2.743 1.500) 4.160 10.428 ( -5.015 -0.725 -4.776) 6.963 10.428 ( 5.015 -0.725 -4.776) 6.963======================= Grid point 114 (28/40) =======================q-point: ( 0.33 0.33 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 76Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.454 ( 11.679 11.679 8.327) 18.497 1.522 ( 8.277 8.277 13.414) 17.803 1.705 ( 3.856 3.856 8.357) 9.979 1.776 ( 4.798 4.798 1.984) 7.069 2.074 ( -1.242 -1.242 8.835) 9.007 2.083 ( -3.921 -3.921 8.501) 10.150 2.479 ( -2.874 -2.874 1.704) 4.407 2.606 ( -3.768 -3.768 -0.440) 5.346 2.643 ( 3.347 3.347 -4.254) 6.364 2.920 ( -4.131 -4.131 0.557) 5.869 3.141 ( 4.194 4.194 -8.976) 10.759 3.236 ( 1.352 1.352 -12.613) 12.757 3.286 ( -0.408 -0.408 -6.192) 6.219 3.433 ( 2.261 2.261 -10.993) 11.449 3.518 ( -2.598 -2.598 -13.436) 13.929 3.542 ( -2.049 -2.049 -10.826) 11.207 3.764 ( 2.456 2.456 2.902) 4.526 3.795 ( -0.197 -0.197 0.889) 0.931 3.928 ( 2.731 2.731 1.097) 4.015 4.081 ( 2.287 2.287 -2.577) 4.135 4.096 ( -0.747 -0.747 5.145) 5.253 4.326 ( 0.708 0.708 -0.478) 1.110 4.380 ( 5.039 5.039 3.571) 7.971 4.470 ( 0.642 0.642 2.581) 2.736 4.571 ( 0.135 0.135 1.887) 1.897 4.578 ( 3.926 3.926 0.787) 5.608 4.917 ( 0.999 0.999 7.199) 7.337 4.974 ( -0.193 -0.193 1.268) 1.297 5.127 ( -1.534 -1.534 3.896) 4.459 5.137 ( -2.649 -2.649 1.697) 4.112 5.460 ( -0.322 -0.322 4.474) 4.497 5.460 ( 0.713 0.713 7.819) 7.884 5.533 ( -1.202 -1.202 5.859) 6.100 5.677 ( 2.364 2.364 5.197) 6.180 5.731 ( -1.088 -1.088 2.495) 2.931 5.819 ( -0.193 -0.193 3.343) 3.355 5.900 ( -4.187 -4.187 5.585) 8.139 5.904 ( -3.673 -3.673 2.501) 5.765 6.402 ( 0.745 0.745 1.170) 1.575 6.448 ( -0.793 -0.793 0.040) 1.123 6.483 ( 2.811 2.811 -3.784) 5.488 6.601 ( 1.415 1.415 0.930) 2.207 6.684 ( -1.542 -1.542 -6.312) 6.678 6.832 ( -2.205 -2.205 -6.817) 7.496 6.873 ( 2.713 2.713 -13.946) 14.464 7.091 ( -4.953 -4.953 -13.256) 14.993 9.690 ( -0.990 -0.990 2.675) 3.020 9.699 ( -1.372 -1.372 2.075) 2.841 9.830 ( 0.079 0.079 -0.112) 0.159 9.832 ( 0.481 0.481 -1.363) 1.523 10.050 ( 0.732 0.732 2.821) 3.005 10.121 ( -1.715 -1.715 3.094) 3.931 10.345 ( 3.732 3.732 -5.806) 7.847 10.473 ( -1.757 -1.757 -5.924) 6.424======================= Grid point 115 (29/40) =======================q-point: (-0.50 0.33 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.614 ( -3.354 11.978 10.376) 16.199 1.614 ( 3.354 11.978 10.376) 16.199 1.795 ( -6.333 5.804 4.678) 9.781 1.795 ( 6.333 5.804 4.678) 9.781 2.033 ( -3.392 -5.651 8.981) 11.140 2.033 ( 3.392 -5.651 8.981) 11.140 2.499 ( -4.265 -2.388 1.999) 5.282 2.499 ( 4.265 -2.388 1.999) 5.282 2.788 ( -7.778 -2.767 -0.758) 8.290 2.788 ( 7.778 -2.767 -0.758) 8.290 3.199 ( -2.880 2.624 -8.822) 9.644 3.199 ( 2.880 2.624 -8.822) 9.644 3.378 ( -5.974 0.170 -12.193) 13.579 3.378 ( 5.974 0.170 -12.193) 13.579 3.516 ( -0.662 -1.729 -12.945) 13.077 3.516 ( 0.662 -1.729 -12.945) 13.077 3.784 ( -2.187 3.810 0.356) 4.407 3.784 ( 2.187 3.810 0.356) 4.407 4.010 ( -4.479 0.096 2.148) 4.968 4.010 ( 4.479 0.096 2.148) 4.968 4.223 ( -7.980 -2.622 -2.321) 8.714 4.223 ( 7.980 -2.622 -2.321) 8.714 4.486 ( -1.292 9.123 3.486) 9.852 4.486 ( 1.292 9.123 3.486) 9.852 4.596 ( -1.980 4.555 4.903) 6.979 4.596 ( 1.980 4.555 4.903) 6.979 4.945 ( -2.129 -4.258 4.336) 6.439 4.945 ( 2.129 -4.258 4.336) 6.439 5.113 ( -1.604 -4.703 4.068) 6.422 5.113 ( 1.604 -4.703 4.068) 6.422 5.442 ( -1.874 0.675 3.869) 4.351 5.442 ( 1.874 0.675 3.869) 4.351 5.618 ( -6.688 0.402 7.580) 10.117 5.618 ( 6.688 0.402 7.580) 10.117 5.756 ( -4.660 1.215 5.189) 7.079 5.756 ( 4.660 1.215 5.189) 7.079 5.872 ( -2.088 -4.584 0.971) 5.130 5.872 ( 2.088 -4.584 0.971) 5.130 6.420 ( -1.252 -0.703 0.301) 1.467 6.420 ( 1.252 -0.703 0.301) 1.467 6.565 ( -3.945 4.385 -3.277) 6.747 6.565 ( 3.945 4.385 -3.277) 6.747 6.734 ( -4.871 -0.795 -5.652) 7.504 6.734 ( 4.871 -0.795 -5.652) 7.504 6.979 ( -5.366 -3.275 -13.186) 14.608 6.979 ( 5.366 -3.275 -13.186) 14.608 9.680 ( -0.235 -1.573 2.651) 3.092 9.680 ( 0.235 -1.573 2.651) 3.092 9.837 ( -0.407 0.849 -1.077) 1.431 9.837 ( 0.407 0.849 -1.077) 1.431 10.074 ( -1.934 0.057 3.217) 3.754 10.074 ( 1.934 0.057 3.217) 3.754 10.424 ( -3.071 0.382 -5.963) 6.719 10.424 ( 3.071 0.382 -5.963) 6.719======================= Grid point 125 (30/40) =======================q-point: (-0.50 -0.50 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 36Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.854 ( -0.000 -0.000 4.684) 4.684 1.854 ( 0.000 0.000 4.684) 4.684 1.859 ( -0.000 -0.000 16.093) 16.093 1.859 ( -0.000 -0.000 16.093) 16.093 1.872 ( -0.000 -0.000 1.553) 1.553 1.872 ( 0.000 0.000 1.553) 1.553 2.475 ( 0.000 0.000 6.135) 6.135 2.475 ( 0.000 0.000 6.135) 6.135 2.754 ( -0.000 -0.000 -0.264) 0.264 2.754 ( 0.000 0.000 -0.264) 0.264 3.237 ( 0.000 0.000 -6.247) 6.247 3.237 ( 0.000 0.000 -6.247) 6.247 3.353 ( 0.000 0.000 -16.778) 16.778 3.353 ( 0.000 0.000 -16.778) 16.778 3.508 ( 0.000 0.000 -15.872) 15.872 3.508 ( 0.000 0.000 -15.872) 15.872 3.844 ( -0.000 -0.000 1.882) 1.882 3.844 ( 0.000 0.000 1.882) 1.882 4.000 ( -0.000 -0.000 0.615) 0.615 4.000 ( 0.000 0.000 0.615) 0.615 4.179 ( 0.000 0.000 -3.248) 3.248 4.179 ( 0.000 0.000 -3.248) 3.248 4.652 ( 0.000 0.000 4.753) 4.753 4.652 ( 0.000 0.000 4.753) 4.753 4.687 ( -0.000 -0.000 4.266) 4.266 4.687 ( 0.000 0.000 4.266) 4.266 4.808 ( 0.000 0.000 6.018) 6.018 4.808 ( 0.000 0.000 6.018) 6.018 5.059 ( -0.000 -0.000 6.044) 6.044 5.059 ( 0.000 0.000 6.044) 6.044 5.470 ( -0.000 -0.000 -0.895) 0.895 5.470 ( 0.000 0.000 -0.895) 0.895 5.601 ( -0.000 -0.000 13.772) 13.772 5.601 ( 0.000 0.000 13.772) 13.772 5.768 ( 0.000 0.000 11.211) 11.211 5.768 ( 0.000 0.000 11.211) 11.211 5.822 ( 0.000 0.000 -6.982) 6.982 5.822 ( 0.000 0.000 -6.982) 6.982 6.412 ( -0.000 -0.000 -0.703) 0.703 6.412 ( 0.000 0.000 -0.703) 0.703 6.644 ( 0.000 0.000 -8.082) 8.082 6.644 ( 0.000 0.000 -8.082) 8.082 6.701 ( 0.000 0.000 -1.198) 1.198 6.701 ( 0.000 0.000 -1.198) 1.198 6.939 ( 0.000 0.000 -13.082) 13.082 6.939 ( 0.000 0.000 -13.082) 13.082 9.661 ( 0.000 0.000 2.735) 2.735 9.661 ( 0.000 0.000 2.735) 2.735 9.851 ( -0.000 -0.000 -1.475) 1.475 9.851 ( 0.000 0.000 -1.475) 1.475 10.068 ( 0.000 0.000 3.984) 3.984 10.068 ( 0.000 0.000 3.984) 3.984 10.431 ( 0.000 0.000 -6.274) 6.274 10.431 ( 0.000 0.000 -6.274) 6.274======================= Grid point 147 (31/40) =======================q-point: ( 0.00 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 40Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.567 ( 0.000 0.000 1.968) 1.968 0.567 ( 0.000 0.000 1.968) 1.968 1.711 ( 0.000 0.000 1.002) 1.002 1.711 ( 0.000 0.000 1.002) 1.002 2.295 ( 0.000 0.000 9.755) 9.755 2.330 ( 0.000 0.000 1.582) 1.582 2.604 ( 0.000 0.000 -0.305) 0.305 2.604 ( 0.000 0.000 -0.305) 0.305 2.673 ( 0.000 0.000 -4.659) 4.659 2.673 ( 0.000 0.000 -4.659) 4.659 2.939 ( 0.000 0.000 2.006) 2.006 3.000 ( 0.000 0.000 -4.045) 4.045 3.336 ( 0.000 0.000 14.979) 14.979 3.580 ( 0.000 0.000 -1.288) 1.288 3.580 ( 0.000 0.000 -1.288) 1.288 3.635 ( 0.000 0.000 -0.524) 0.524 3.635 ( 0.000 0.000 -0.524) 0.524 3.639 ( 0.000 0.000 -2.694) 2.694 3.718 ( 0.000 0.000 -0.234) 0.234 3.753 ( 0.000 0.000 -8.026) 8.026 4.146 ( 0.000 0.000 0.199) 0.199 4.253 ( 0.000 0.000 -11.730) 11.730 4.446 ( 0.000 0.000 9.677) 9.677 4.448 ( 0.000 0.000 -0.534) 0.534 4.448 ( 0.000 0.000 -0.534) 0.534 4.593 ( 0.000 0.000 -2.521) 2.521 4.680 ( 0.000 0.000 1.589) 1.589 4.680 ( 0.000 0.000 1.589) 1.589 5.046 ( 0.000 0.000 -4.883) 4.883 5.103 ( 0.000 0.000 -7.560) 7.560 5.749 ( 0.000 0.000 14.148) 14.148 5.749 ( 0.000 0.000 14.148) 14.148 5.766 ( 0.000 0.000 5.771) 5.771 5.839 ( 0.000 0.000 -1.797) 1.797 5.966 ( 0.000 0.000 11.020) 11.020 5.966 ( 0.000 0.000 11.020) 11.020 6.066 ( 0.000 0.000 2.948) 2.948 6.074 ( 0.000 0.000 -9.695) 9.695 6.074 ( 0.000 0.000 -9.695) 9.695 6.130 ( 0.000 0.000 -2.778) 2.778 6.561 ( 0.000 0.000 -12.208) 12.208 6.561 ( 0.000 0.000 -12.208) 12.208 6.667 ( 0.000 0.000 4.189) 4.189 6.676 ( 0.000 0.000 2.240) 2.240 6.952 ( 0.000 0.000 10.748) 10.748 7.223 ( 0.000 0.000 -14.030) 14.030 9.727 ( 0.000 0.000 1.205) 1.205 9.750 ( 0.000 0.000 -1.057) 1.057 9.890 ( 0.000 0.000 1.365) 1.365 9.890 ( 0.000 0.000 1.365) 1.365 10.010 ( 0.000 0.000 -2.117) 2.117 10.010 ( 0.000 0.000 -2.117) 2.117 10.331 ( 0.000 0.000 7.560) 7.560 10.479 ( 0.000 0.000 -6.682) 6.682======================= Grid point 148 (32/40) =======================q-point: ( 0.17 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.727 ( 12.955 0.000 0.940) 12.990 0.990 ( 28.720 0.000 2.287) 28.810 1.688 ( -2.520 0.000 1.281) 2.827 1.767 ( 4.373 0.000 3.462) 5.577 2.281 ( -1.402 0.000 8.149) 8.269 2.321 ( 0.569 0.000 4.142) 4.181 2.564 ( -2.697 0.000 -1.554) 3.113 2.600 ( -1.029 0.000 -1.458) 1.785 2.646 ( -1.637 0.000 -3.410) 3.782 2.712 ( 3.934 0.000 -3.664) 5.376 2.957 ( 0.417 0.000 -0.391) 0.571 3.079 ( 6.387 0.000 -2.762) 6.959 3.228 ( -7.804 0.000 4.773) 9.148 3.407 ( -10.661 0.000 -2.688) 10.995 3.525 ( -3.779 0.000 -2.161) 4.353 3.590 ( 1.182 0.000 -0.326) 1.226 3.623 ( 0.057 0.000 -0.511) 0.515 3.759 ( 4.319 0.000 -1.186) 4.479 3.817 ( 7.395 0.000 3.397) 8.138 3.949 ( 7.973 0.000 -6.717) 10.425 4.125 ( -0.251 0.000 1.607) 1.627 4.220 ( -3.401 0.000 -5.268) 6.270 4.303 ( -3.859 0.000 -1.150) 4.027 4.447 ( -2.999 0.000 6.122) 6.816 4.574 ( 6.088 0.000 2.340) 6.522 4.598 ( 2.241 0.000 -0.685) 2.343 4.692 ( 0.925 0.000 -4.278) 4.377 4.761 ( 7.089 0.000 0.232) 7.093 5.074 ( 1.253 0.000 -3.435) 3.656 5.151 ( 4.708 0.000 -5.611) 7.324 5.627 ( -8.527 0.000 8.984) 12.386 5.669 ( -6.668 0.000 3.225) 7.407 5.795 ( 1.939 0.000 12.403) 12.553 5.844 ( -6.740 0.000 9.256) 11.450 5.899 ( 3.506 0.000 4.401) 5.627 5.998 ( 1.804 0.000 12.787) 12.914 6.039 ( -0.934 0.000 -2.176) 2.368 6.103 ( 2.503 0.000 -10.105) 10.410 6.181 ( 3.631 0.000 -4.402) 5.706 6.198 ( 6.471 0.000 -0.750) 6.515 6.532 ( -2.584 0.000 -10.610) 10.920 6.565 ( -0.325 0.000 -10.448) 10.453 6.641 ( -1.578 0.000 2.581) 3.025 6.663 ( -1.092 0.000 1.254) 1.663 6.910 ( -3.545 0.000 8.406) 9.123 7.143 ( -6.784 0.000 -12.581) 14.293 9.724 ( -0.034 0.000 1.019) 1.020 9.743 ( -0.469 0.000 -0.742) 0.878 9.885 ( -0.667 0.000 1.304) 1.465 9.904 ( 1.198 0.000 1.096) 1.624 9.984 ( -2.299 0.000 -2.092) 3.108 10.060 ( 4.077 0.000 -1.728) 4.428 10.305 ( -2.617 0.000 6.475) 6.984 10.462 ( -1.100 0.000 -6.058) 6.157======================= Grid point 149 (33/40) =======================q-point: ( 0.33 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 88Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.043 ( 15.419 0.000 0.601) 15.431 1.522 ( 12.764 0.000 6.453) 14.302 1.600 ( -0.697 0.000 -0.327) 0.770 1.845 ( 1.705 0.000 6.572) 6.789 2.278 ( 2.141 0.000 8.791) 9.048 2.362 ( 2.160 0.000 4.627) 5.106 2.521 ( -1.335 0.000 -1.380) 1.920 2.561 ( -2.135 0.000 0.358) 2.165 2.651 ( 3.564 0.000 -3.757) 5.178 2.817 ( 4.198 0.000 -3.061) 5.196 2.971 ( 0.821 0.000 -3.071) 3.178 3.067 ( -2.926 0.000 -2.470) 3.829 3.155 ( -6.319 0.000 -4.659) 7.851 3.250 ( -0.559 0.000 -4.587) 4.621 3.436 ( -3.451 0.000 -1.575) 3.793 3.621 ( 0.628 0.000 0.612) 0.877 3.634 ( 0.484 0.000 -1.577) 1.650 3.732 ( -9.473 0.000 -6.484) 11.479 3.938 ( 4.190 0.000 -1.684) 4.516 4.018 ( 8.195 0.000 4.765) 9.480 4.151 ( -1.950 0.000 2.477) 3.153 4.202 ( -0.700 0.000 1.359) 1.529 4.349 ( 5.974 0.000 3.519) 6.934 4.413 ( 2.861 0.000 -1.753) 3.355 4.566 ( -1.846 0.000 2.863) 3.406 4.648 ( -3.263 0.000 -3.233) 4.593 4.792 ( 6.781 0.000 -1.739) 7.000 4.938 ( 7.020 0.000 -1.728) 7.230 5.079 ( 1.272 0.000 -2.121) 2.473 5.287 ( 6.695 0.000 -1.311) 6.822 5.443 ( -7.753 0.000 3.436) 8.480 5.552 ( -2.207 0.000 1.913) 2.921 5.674 ( -6.789 0.000 3.396) 7.592 5.855 ( -2.177 0.000 10.022) 10.256 5.882 ( -2.088 0.000 6.499) 6.827 6.010 ( -1.714 0.000 13.263) 13.373 6.075 ( 4.184 0.000 9.719) 10.582 6.155 ( 1.584 0.000 -4.956) 5.203 6.261 ( 4.442 0.000 -3.190) 5.468 6.323 ( 4.941 0.000 -7.229) 8.756 6.467 ( -3.013 0.000 -10.535) 10.957 6.515 ( -3.584 0.000 -6.833) 7.716 6.630 ( -0.807 0.000 0.591) 1.000 6.654 ( 1.233 0.000 -0.131) 1.240 6.831 ( -2.879 0.000 0.936) 3.028 6.973 ( -8.123 0.000 -9.644) 12.609 9.732 ( 0.694 0.000 0.579) 0.904 9.739 ( 0.158 0.000 -0.018) 0.159 9.863 ( -0.991 0.000 0.907) 1.344 9.914 ( -2.551 0.000 -0.592) 2.619 9.952 ( 2.136 0.000 0.150) 2.141 10.113 ( -1.750 0.000 1.007) 2.019 10.274 ( 2.366 0.000 0.707) 2.469 10.434 ( -1.931 0.000 -3.846) 4.303======================= Grid point 150 (34/40) =======================q-point: (-0.50 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.353 ( -12.889 0.000 1.421) 12.968 1.353 ( 12.889 0.000 1.421) 12.968 1.806 ( -5.851 0.000 6.818) 8.984 1.806 ( 5.851 0.000 6.818) 8.984 2.353 ( -3.187 0.000 7.534) 8.180 2.353 ( 3.187 0.000 7.534) 8.180 2.521 ( -1.397 0.000 -0.677) 1.553 2.521 ( 1.397 0.000 -0.677) 1.553 2.786 ( -6.415 0.000 -3.419) 7.270 2.786 ( 6.415 0.000 -3.419) 7.270 3.016 ( -4.211 0.000 -5.492) 6.920 3.016 ( 4.211 0.000 -5.492) 6.920 3.149 ( -7.985 0.000 -2.914) 8.500 3.149 ( 7.985 0.000 -2.914) 8.500 3.481 ( -7.542 0.000 -4.842) 8.962 3.481 ( 7.542 0.000 -4.842) 8.962 3.652 ( -0.741 0.000 -2.101) 2.228 3.652 ( 0.741 0.000 -2.101) 2.228 4.048 ( -5.469 0.000 0.142) 5.471 4.048 ( 5.469 0.000 0.142) 5.471 4.183 ( -4.250 0.000 5.935) 7.299 4.183 ( 4.250 0.000 5.935) 7.299 4.455 ( -4.378 0.000 0.313) 4.390 4.455 ( 4.378 0.000 0.313) 4.390 4.537 ( -3.107 0.000 0.082) 3.108 4.537 ( 3.107 0.000 0.082) 3.108 4.944 ( -6.517 0.000 -2.669) 7.042 4.944 ( 6.517 0.000 -2.669) 7.042 5.192 ( -7.989 0.000 -0.185) 7.991 5.192 ( 7.989 0.000 -0.185) 7.991 5.545 ( -2.525 0.000 2.007) 3.225 5.545 ( 2.525 0.000 2.007) 3.225 5.622 ( -9.825 0.000 0.991) 9.875 5.622 ( 9.825 0.000 0.991) 9.875 5.950 ( -3.559 0.000 15.178) 15.589 5.950 ( 3.559 0.000 15.178) 15.589 6.147 ( -2.217 0.000 4.527) 5.041 6.147 ( 2.217 0.000 4.527) 5.041 6.364 ( -3.832 0.000 -6.353) 7.419 6.364 ( 3.832 0.000 -6.353) 7.419 6.437 ( -2.930 0.000 -7.268) 7.836 6.437 ( 2.930 0.000 -7.268) 7.836 6.647 ( -2.015 0.000 -0.832) 2.180 6.647 ( 2.015 0.000 -0.832) 2.180 6.836 ( -3.845 0.000 -6.155) 7.257 6.836 ( 3.845 0.000 -6.155) 7.257 9.743 ( -0.072 0.000 0.415) 0.422 9.743 ( 0.072 0.000 0.415) 0.422 9.863 ( -1.364 0.000 -0.218) 1.382 9.863 ( 1.364 0.000 -0.218) 1.382 10.027 ( -4.395 0.000 1.520) 4.650 10.027 ( 4.395 0.000 1.520) 4.650 10.366 ( -4.410 0.000 -2.343) 4.993 10.366 ( 4.410 0.000 -2.343) 4.993======================= Grid point 155 (35/40) =======================q-point: ( 0.17 0.17 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.024 ( 15.154 15.154 5.720) 22.182 1.107 ( 16.427 16.427 -1.763) 23.298 1.748 ( 1.730 1.730 3.807) 4.526 1.751 ( 1.524 1.524 3.092) 3.769 2.293 ( 0.289 0.289 8.606) 8.616 2.303 ( -0.392 -0.392 4.534) 4.568 2.523 ( -2.199 -2.199 0.238) 3.119 2.595 ( -0.928 -0.928 -5.316) 5.475 2.661 ( -0.406 -0.406 0.581) 0.817 2.719 ( 2.879 2.879 -6.203) 7.420 3.004 ( 0.866 0.866 2.128) 2.455 3.094 ( 2.871 2.871 -5.975) 7.224 3.191 ( -3.494 -3.494 2.659) 5.611 3.307 ( -7.427 -7.427 -5.236) 11.737 3.471 ( -2.340 -2.340 -2.217) 3.983 3.496 ( -2.624 -2.624 -4.562) 5.880 3.756 ( 2.353 2.353 4.453) 5.559 3.788 ( 2.402 2.402 0.138) 3.400 3.851 ( 3.444 3.444 2.636) 5.538 3.996 ( 2.984 2.984 -7.991) 9.037 4.145 ( 2.246 2.246 5.213) 6.104 4.254 ( 1.849 1.849 -5.462) 6.055 4.346 ( -0.707 -0.707 2.034) 2.266 4.375 ( 0.171 0.171 0.293) 0.380 4.523 ( -1.033 -1.033 5.319) 5.516 4.631 ( -1.334 -1.334 -4.135) 4.545 4.768 ( 4.861 4.861 -0.788) 6.919 4.776 ( 4.633 4.633 -1.581) 6.740 5.124 ( 2.770 2.770 -1.973) 4.387 5.166 ( 2.042 2.042 -4.395) 5.259 5.625 ( -2.770 -2.770 7.083) 8.094 5.625 ( -3.729 -3.729 4.918) 7.212 5.737 ( -3.086 -3.086 6.157) 7.547 5.826 ( -3.425 -3.425 4.077) 6.331 5.894 ( -0.897 -0.897 11.246) 11.318 5.933 ( 1.345 1.345 7.518) 7.755 6.119 ( 1.809 1.809 3.377) 4.237 6.131 ( 2.605 2.605 -3.968) 5.415 6.185 ( 0.918 0.918 0.326) 1.339 6.258 ( 4.519 4.519 -8.627) 10.737 6.530 ( -2.204 -2.204 -8.085) 8.665 6.536 ( -0.728 -0.728 -9.521) 9.577 6.625 ( -1.275 -1.275 1.209) 2.171 6.643 ( -1.402 -1.402 -0.265) 2.000 6.878 ( -2.778 -2.778 6.525) 7.616 7.077 ( -5.698 -5.698 -11.655) 14.170 9.727 ( 0.326 0.326 0.863) 0.978 9.740 ( -0.160 -0.160 -0.399) 0.459 9.866 ( -1.571 -1.571 1.076) 2.468 9.881 ( -1.247 -1.247 0.097) 1.767 10.032 ( 1.588 1.588 0.717) 2.357 10.078 ( 3.171 3.171 -3.374) 5.613 10.293 ( -1.598 -1.598 6.758) 7.126 10.433 ( -1.940 -1.940 -6.608) 7.155======================= Grid point 156 (36/40) =======================q-point: ( 0.33 0.17 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.259 ( 11.183 17.214 2.455) 20.674 1.544 ( 13.509 3.230 4.142) 14.494 1.704 ( -0.547 7.522 1.558) 7.701 1.842 ( 2.551 -0.060 6.467) 6.953 2.278 ( 0.496 0.104 9.094) 9.108 2.340 ( 1.848 -1.974 6.101) 6.673 2.510 ( 0.403 -0.914 -1.170) 1.538 2.572 ( -2.224 0.285 -0.049) 2.242 2.637 ( 2.289 0.217 -1.736) 2.881 2.832 ( 5.010 1.244 -5.199) 7.326 2.981 ( -1.675 -2.374 -2.313) 3.714 3.066 ( -5.079 -0.460 -6.049) 7.912 3.123 ( -3.445 0.649 -4.593) 5.779 3.241 ( 1.498 -0.582 -4.599) 4.872 3.405 ( -2.309 -2.274 -4.001) 5.148 3.489 ( -0.815 -8.471 -3.770) 9.308 3.699 ( -2.524 4.608 0.475) 5.275 3.814 ( -6.765 6.100 0.534) 9.125 3.963 ( 9.138 -3.116 2.153) 9.892 4.033 ( 3.802 2.160 -1.753) 4.711 4.192 ( 0.060 3.181 4.537) 5.542 4.251 ( -2.758 4.204 1.199) 5.169 4.354 ( 3.803 3.222 0.544) 5.014 4.429 ( 1.932 1.168 0.866) 2.418 4.528 ( 0.204 -1.749 0.925) 1.989 4.637 ( 0.334 -6.345 -3.498) 7.253 4.785 ( 3.363 7.483 -1.217) 8.294 5.011 ( 11.820 2.047 0.306) 12.000 5.114 ( -2.736 3.580 -0.675) 4.557 5.264 ( 5.335 -2.403 -1.119) 5.957 5.470 ( -7.986 2.082 2.218) 8.546 5.563 ( -2.076 0.730 0.912) 2.382 5.677 ( -3.290 -1.760 3.668) 5.233 5.750 ( -4.660 -5.425 3.808) 8.103 5.875 ( 1.056 -0.189 10.987) 11.040 6.020 ( 3.513 -2.762 8.249) 9.382 6.068 ( -4.116 1.492 10.976) 11.817 6.167 ( -0.332 -0.702 3.892) 3.969 6.263 ( 5.376 1.083 -4.304) 6.971 6.346 ( 3.239 2.282 -9.509) 10.302 6.463 ( -2.758 -1.261 -6.843) 7.485 6.516 ( -1.949 1.134 -8.885) 9.166 6.597 ( -1.143 -2.561 -1.578) 3.218 6.638 ( 1.228 -1.618 -0.305) 2.054 6.813 ( -2.485 -1.519 0.759) 3.010 6.934 ( -6.784 -3.375 -9.341) 12.028 9.735 ( 0.359 0.317 0.622) 0.785 9.747 ( 0.836 0.487 0.672) 1.178 9.823 ( -1.690 -2.163 0.251) 2.756 9.861 ( -1.197 -2.997 -0.479) 3.263 10.040 ( 0.686 5.130 1.249) 5.324 10.153 ( -0.178 2.942 -0.004) 2.947 10.257 ( 1.413 -1.381 1.389) 2.415 10.399 ( -1.661 -2.865 -4.775) 5.811======================= Grid point 157 (37/40) =======================q-point: (-0.50 0.17 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.492 ( -9.539 11.556 2.378) 15.172 1.492 ( 9.539 11.556 2.378) 15.172 1.828 ( -4.367 2.030 5.680) 7.446 1.828 ( 4.367 2.030 5.680) 7.446 2.329 ( -3.016 -2.083 8.771) 9.506 2.329 ( 3.016 -2.083 8.771) 9.506 2.524 ( -1.386 0.155 0.065) 1.397 2.524 ( 1.386 0.155 0.065) 1.397 2.783 ( -8.444 -0.355 -2.909) 8.938 2.783 ( 8.444 -0.355 -2.909) 8.938 2.982 ( -1.746 -2.114 -7.821) 8.288 2.982 ( 1.746 -2.114 -7.821) 8.288 3.174 ( -6.405 2.231 -3.759) 7.754 3.174 ( 6.405 2.231 -3.759) 7.754 3.431 ( -3.904 -5.764 -5.133) 8.649 3.431 ( 3.904 -5.764 -5.133) 8.649 3.694 ( -2.582 4.916 -0.174) 5.556 3.694 ( 2.582 4.916 -0.174) 5.556 4.097 ( -3.967 1.358 2.589) 4.928 4.097 ( 3.967 1.358 2.589) 4.928 4.200 ( -4.843 1.977 2.011) 5.605 4.200 ( 4.843 1.977 2.011) 5.605 4.414 ( -2.638 -1.476 -0.305) 3.038 4.414 ( 2.638 -1.476 -0.305) 3.038 4.565 ( -3.349 2.982 0.211) 4.489 4.565 ( 3.349 2.982 0.211) 4.489 4.972 ( -9.984 2.264 -0.025) 10.237 4.972 ( 9.984 2.264 -0.025) 10.237 5.225 ( -7.255 1.552 -0.267) 7.424 5.225 ( 7.255 1.552 -0.267) 7.424 5.507 ( -7.332 -3.781 0.351) 8.257 5.507 ( 7.332 -3.781 0.351) 8.257 5.628 ( -2.177 1.602 1.751) 3.221 5.628 ( 2.177 1.602 1.751) 3.221 5.945 ( -4.757 -0.600 12.427) 13.320 5.945 ( 4.757 -0.600 12.427) 13.320 6.119 ( -3.649 -3.115 7.088) 8.559 6.119 ( 3.649 -3.115 7.088) 8.559 6.366 ( -2.779 1.159 -7.053) 7.669 6.366 ( 2.779 1.159 -7.053) 7.669 6.447 ( -2.763 0.425 -4.865) 5.611 6.447 ( 2.763 0.425 -4.865) 5.611 6.627 ( -2.689 -1.458 -3.426) 4.593 6.627 ( 2.689 -1.458 -3.426) 4.593 6.818 ( -3.409 -1.762 -5.423) 6.643 6.818 ( 3.409 -1.762 -5.423) 6.643 9.748 ( -0.756 0.262 1.120) 1.377 9.748 ( 0.756 0.262 1.120) 1.377 9.825 ( -1.708 -2.343 -0.655) 2.972 9.825 ( 1.708 -2.343 -0.655) 2.972 10.086 ( -3.490 4.134 1.923) 5.741 10.086 ( 3.490 4.134 1.923) 5.741 10.340 ( -3.943 -2.108 -2.960) 5.362 10.340 ( 3.943 -2.108 -2.960) 5.362======================= Grid point 163 (38/40) =======================q-point: ( 0.33 0.33 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 76Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.616 ( 11.566 11.566 6.259) 17.514 1.676 ( 9.663 9.663 1.174) 13.715 1.845 ( 2.860 2.860 4.211) 5.839 1.852 ( 2.671 2.671 3.442) 5.110 2.279 ( -1.432 -1.432 8.627) 8.861 2.285 ( -1.393 -1.393 8.830) 9.047 2.508 ( 0.295 0.295 1.414) 1.474 2.560 ( -0.870 -0.870 -3.402) 3.617 2.667 ( 2.550 2.550 7.287) 8.131 2.886 ( 4.092 4.092 -13.099) 14.321 2.904 ( -3.559 -3.559 -1.846) 5.361 3.010 ( -2.828 -2.828 -10.946) 11.654 3.180 ( 0.952 0.952 -1.310) 1.879 3.244 ( 1.129 1.129 -6.408) 6.604 3.328 ( -4.686 -4.686 -4.215) 7.853 3.339 ( -4.509 -4.509 -5.907) 8.692 3.825 ( 1.308 1.308 2.145) 2.833 3.834 ( 0.009 0.009 1.288) 1.288 3.966 ( 2.440 2.440 2.438) 4.224 4.023 ( 2.044 2.044 -2.934) 4.119 4.209 ( -3.738 -3.738 5.218) 7.427 4.291 ( -2.980 -2.980 -2.621) 4.963 4.450 ( 5.556 5.556 3.465) 8.588 4.515 ( 1.415 1.415 -0.667) 2.109 4.557 ( 6.278 6.278 -0.558) 8.896 4.579 ( 5.126 5.126 -0.855) 7.300 4.989 ( 3.068 3.068 0.834) 4.418 4.989 ( 3.122 3.122 0.886) 4.503 5.188 ( -0.548 -0.548 2.018) 2.161 5.195 ( -0.801 -0.801 1.670) 2.018 5.486 ( -2.881 -2.881 -0.570) 4.113 5.504 ( -4.723 -4.723 -2.269) 7.054 5.639 ( 1.649 1.649 4.921) 5.445 5.701 ( -0.957 -0.957 -1.152) 1.777 5.888 ( 0.005 0.005 10.909) 10.909 5.973 ( 0.405 0.405 6.730) 6.755 6.053 ( -4.778 -4.778 9.323) 11.514 6.090 ( -3.569 -3.569 8.734) 10.088 6.342 ( 5.096 5.096 -4.274) 8.379 6.397 ( 1.456 1.456 -5.389) 5.769 6.423 ( -1.499 -1.499 -2.612) 3.364 6.549 ( 1.028 1.028 -12.082) 12.169 6.556 ( -2.017 -2.017 -1.479) 3.213 6.607 ( 0.937 0.937 -4.745) 4.927 6.771 ( -2.256 -2.256 0.193) 3.196 6.844 ( -4.596 -4.596 -8.351) 10.582 9.741 ( -0.337 -0.337 1.793) 1.855 9.744 ( -0.437 -0.437 2.061) 2.152 9.802 ( -0.284 -0.284 -1.177) 1.243 9.812 ( -0.822 -0.822 -1.476) 1.879 10.122 ( 1.972 1.972 4.286) 5.114 10.215 ( -1.799 -1.799 5.645) 6.192 10.225 ( 3.032 3.032 -5.612) 7.063 10.342 ( -1.931 -1.931 -6.505) 7.055======================= Grid point 164 (39/40) =======================q-point: (-0.50 0.33 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.766 ( -3.335 12.178 3.636) 13.139 1.766 ( 3.335 12.178 3.636) 13.139 1.886 ( -1.408 2.969 3.261) 4.629 1.886 ( 1.408 2.969 3.261) 4.629 2.264 ( -1.328 -4.037 10.612) 11.432 2.264 ( 1.328 -4.037 10.612) 11.432 2.524 ( -1.762 -0.426 0.108) 1.816 2.524 ( 1.762 -0.426 0.108) 1.816 2.785 ( -7.073 1.050 0.870) 7.203 2.785 ( 7.073 1.050 0.870) 7.203 2.972 ( -2.280 1.551 -11.563) 11.887 2.972 ( 2.280 1.551 -11.563) 11.887 3.205 ( -3.289 -1.158 -3.532) 4.963 3.205 ( 3.289 -1.158 -3.532) 4.963 3.289 ( -0.595 -5.222 -6.546) 8.395 3.289 ( 0.595 -5.222 -6.546) 8.395 3.812 ( -2.265 5.057 1.079) 5.646 3.812 ( 2.265 5.057 1.079) 5.646 4.072 ( -5.726 -2.285 3.342) 7.013 4.072 ( 5.726 -2.285 3.342) 7.013 4.165 ( -6.947 -4.612 -3.029) 8.871 4.165 ( 6.947 -4.612 -3.029) 8.871 4.530 ( -1.500 10.893 0.952) 11.037 4.530 ( 1.500 10.893 0.952) 11.037 4.661 ( -3.570 5.159 1.370) 6.422 4.661 ( 3.570 5.159 1.370) 6.422 5.002 ( -6.421 -1.546 1.616) 6.799 5.002 ( 6.421 -1.546 1.616) 6.799 5.197 ( -2.943 -3.259 2.688) 5.149 5.197 ( 2.943 -3.259 2.688) 5.149 5.441 ( -2.257 -1.440 -1.825) 3.241 5.441 ( 2.257 -1.440 -1.825) 3.241 5.676 ( -1.514 2.202 -0.444) 2.709 5.676 ( 1.514 2.202 -0.444) 2.709 5.924 ( -4.440 -1.491 10.446) 11.448 5.924 ( 4.440 -1.491 10.446) 11.448 6.026 ( -2.978 -4.261 7.169) 8.855 6.026 ( 2.978 -4.261 7.169) 8.855 6.401 ( -0.790 0.452 -3.103) 3.234 6.401 ( 0.790 0.452 -3.103) 3.234 6.465 ( -5.072 2.135 -2.089) 5.886 6.465 ( 5.072 2.135 -2.089) 5.886 6.611 ( -2.735 0.517 -8.828) 9.256 6.611 ( 2.735 0.517 -8.828) 9.256 6.760 ( -2.458 -3.576 -4.184) 6.028 6.760 ( 2.458 -3.576 -4.184) 6.028 9.734 ( -0.240 -1.431 2.259) 2.684 9.734 ( 0.240 -1.431 2.259) 2.684 9.806 ( -0.477 0.556 -1.674) 1.827 9.806 ( 0.477 0.556 -1.674) 1.827 10.158 ( -2.217 1.790 4.447) 5.282 10.158 ( 2.217 1.790 4.447) 5.282 10.300 ( -2.692 -1.023 -5.497) 6.206 10.300 ( 2.692 -1.023 -5.497) 6.206======================= Grid point 174 (40/40) =======================q-point: (-0.50 -0.50 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.34e-04 3.34e-04 Number of triplets: 36Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.922 ( 0.000 0.000 2.275) 2.275 1.922 ( 0.000 0.000 2.275) 2.275 1.929 ( 0.000 0.000 1.934) 1.934 1.929 ( 0.000 0.000 1.934) 1.934 2.195 ( 0.000 0.000 14.498) 14.498 2.195 ( 0.000 0.000 14.498) 14.498 2.513 ( 0.000 0.000 -4.026) 4.026 2.513 ( 0.000 0.000 -4.026) 4.026 2.808 ( -0.000 -0.000 6.271) 6.271 2.808 ( 0.000 0.000 6.271) 6.271 3.024 ( 0.000 0.000 -14.152) 14.152 3.024 ( 0.000 0.000 -14.152) 14.152 3.131 ( 0.000 0.000 -1.762) 1.762 3.131 ( 0.000 0.000 -1.762) 1.762 3.252 ( 0.000 0.000 -8.021) 8.021 3.252 ( 0.000 0.000 -8.021) 8.021 3.879 ( 0.000 0.000 1.024) 1.024 3.879 ( 0.000 0.000 1.024) 1.024 4.035 ( -0.000 -0.000 2.678) 2.678 4.035 ( 0.000 0.000 2.678) 2.678 4.103 ( 0.000 0.000 -3.725) 3.725 4.103 ( 0.000 0.000 -3.725) 3.725 4.722 ( 0.000 0.000 2.033) 2.033 4.722 ( 0.000 0.000 2.033) 2.033 4.736 ( -0.000 -0.000 0.676) 0.676 4.736 ( 0.000 0.000 0.676) 0.676 4.898 ( -0.000 -0.000 2.660) 2.660 4.898 ( 0.000 0.000 2.660) 2.660 5.170 ( 0.000 0.000 3.217) 3.217 5.170 ( -0.000 -0.000 3.217) 3.217 5.430 ( 0.000 0.000 -1.537) 1.537 5.430 ( 0.000 0.000 -1.537) 1.537 5.705 ( 0.000 0.000 -3.721) 3.721 5.705 ( 0.000 0.000 -3.721) 3.721 5.890 ( 0.000 0.000 12.434) 12.434 5.890 ( 0.000 0.000 12.434) 12.434 5.984 ( 0.000 0.000 5.994) 5.994 5.984 ( 0.000 0.000 5.994) 5.994 6.397 ( 0.000 0.000 -0.452) 0.452 6.397 ( 0.000 0.000 -0.452) 0.452 6.500 ( 0.000 0.000 -2.591) 2.591 6.500 ( 0.000 0.000 -2.591) 2.591 6.646 ( -0.000 -0.000 -13.799) 13.799 6.646 ( 0.000 0.000 -13.799) 13.799 6.690 ( 0.000 0.000 -0.122) 0.122 6.690 ( 0.000 0.000 -0.122) 0.122 9.715 ( 0.000 0.000 2.039) 2.039 9.715 ( 0.000 0.000 2.039) 2.039 9.817 ( -0.000 -0.000 -1.489) 1.489 9.817 ( 0.000 0.000 -1.489) 1.489 10.168 ( 0.000 0.000 5.646) 5.646 10.168 ( 0.000 0.000 5.646) 5.646 10.296 ( 0.000 0.000 -6.607) 6.607 10.296 ( 0.000 0.000 -6.607) 6.607=================== 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 3/13608 10.0 211.099 211.099 98.616 0.000 0.000 0.000 3/13608 20.0 66.083 66.083 38.310 -0.000 0.000 0.000 3/13608 30.0 25.730 25.730 17.734 -0.000 0.000 0.000 3/13608 40.0 13.125 13.125 10.135 -0.000 0.000 0.000 3/13608 50.0 8.131 8.131 6.763 -0.000 0.000 0.000 3/13608 60.0 5.718 5.718 5.010 -0.000 0.000 0.000 3/13608 70.0 4.368 4.368 3.981 -0.000 0.000 0.000 3/13608 80.0 3.528 3.528 3.317 -0.000 0.000 0.000 3/13608 90.0 2.962 2.962 2.855 -0.000 0.000 0.000 3/13608 100.0 2.556 2.556 2.515 -0.000 0.000 0.000 3/13608 110.0 2.252 2.252 2.253 -0.000 0.000 0.000 3/13608 120.0 2.016 2.016 2.045 -0.000 0.000 0.000 3/13608 130.0 1.827 1.827 1.875 -0.000 0.000 0.000 3/13608 140.0 1.672 1.672 1.733 -0.000 0.000 0.000 3/13608 150.0 1.542 1.542 1.612 -0.000 0.000 0.000 3/13608 160.0 1.432 1.432 1.507 -0.000 0.000 0.000 3/13608 170.0 1.337 1.337 1.416 -0.000 0.000 0.000 3/13608 180.0 1.255 1.255 1.336 -0.000 0.000 0.000 3/13608 190.0 1.183 1.183 1.265 -0.000 0.000 0.000 3/13608 200.0 1.118 1.118 1.201 -0.000 0.000 0.000 3/13608 210.0 1.061 1.061 1.143 -0.000 0.000 0.000 3/13608 220.0 1.010 1.010 1.091 -0.000 0.000 0.000 3/13608 230.0 0.963 0.963 1.044 -0.000 0.000 0.000 3/13608 240.0 0.921 0.921 1.000 -0.000 0.000 0.000 3/13608 250.0 0.882 0.882 0.960 -0.000 0.000 0.000 3/13608 260.0 0.846 0.846 0.923 -0.000 0.000 0.000 3/13608 270.0 0.814 0.814 0.889 -0.000 0.000 0.000 3/13608 280.0 0.783 0.783 0.858 -0.000 0.000 0.000 3/13608 290.0 0.756 0.756 0.828 -0.000 0.000 0.000 3/13608 300.0 0.729 0.729 0.801 -0.000 0.000 0.000 3/13608 310.0 0.705 0.705 0.775 -0.000 0.000 0.000 3/13608 320.0 0.683 0.683 0.751 -0.000 0.000 0.000 3/13608 330.0 0.661 0.661 0.728 -0.000 0.000 0.000 3/13608 340.0 0.641 0.641 0.707 -0.000 0.000 0.000 3/13608 350.0 0.623 0.623 0.687 -0.000 0.000 0.000 3/13608 360.0 0.605 0.605 0.668 -0.000 0.000 0.000 3/13608 370.0 0.588 0.588 0.650 -0.000 0.000 0.000 3/13608 380.0 0.573 0.573 0.633 -0.000 0.000 0.000 3/13608 390.0 0.558 0.558 0.617 -0.000 0.000 0.000 3/13608 400.0 0.543 0.543 0.601 -0.000 0.000 0.000 3/13608 410.0 0.530 0.530 0.587 -0.000 0.000 0.000 3/13608 420.0 0.517 0.517 0.573 -0.000 0.000 0.000 3/13608 430.0 0.505 0.505 0.560 -0.000 0.000 0.000 3/13608 440.0 0.493 0.493 0.547 -0.000 0.000 0.000 3/13608 450.0 0.482 0.482 0.535 -0.000 0.000 0.000 3/13608 460.0 0.472 0.472 0.523 -0.000 0.000 0.000 3/13608 470.0 0.461 0.461 0.512 -0.000 0.000 0.000 3/13608 480.0 0.452 0.452 0.502 -0.000 0.000 0.000 3/13608 490.0 0.442 0.442 0.492 -0.000 0.000 0.000 3/13608 500.0 0.433 0.433 0.482 -0.000 0.000 0.000 3/13608 510.0 0.425 0.425 0.472 -0.000 0.000 0.000 3/13608 520.0 0.417 0.417 0.463 -0.000 0.000 0.000 3/13608 530.0 0.409 0.409 0.455 -0.000 0.000 0.000 3/13608 540.0 0.401 0.401 0.446 -0.000 0.000 0.000 3/13608 550.0 0.394 0.394 0.438 -0.000 0.000 0.000 3/13608 560.0 0.387 0.387 0.430 -0.000 0.000 0.000 3/13608 570.0 0.380 0.380 0.423 -0.000 0.000 0.000 3/13608 580.0 0.373 0.373 0.416 -0.000 0.000 0.000 3/13608 590.0 0.367 0.367 0.409 -0.000 0.000 0.000 3/13608 600.0 0.361 0.361 0.402 -0.000 0.000 0.000 3/13608 610.0 0.355 0.355 0.395 -0.000 0.000 0.000 3/13608 620.0 0.349 0.349 0.389 -0.000 0.000 0.000 3/13608 630.0 0.343 0.343 0.383 -0.000 0.000 0.000 3/13608 640.0 0.338 0.338 0.377 -0.000 0.000 0.000 3/13608 650.0 0.333 0.333 0.371 -0.000 0.000 0.000 3/13608 660.0 0.328 0.328 0.366 -0.000 0.000 0.000 3/13608 670.0 0.323 0.323 0.360 -0.000 0.000 0.000 3/13608 680.0 0.318 0.318 0.355 -0.000 0.000 0.000 3/13608 690.0 0.313 0.313 0.350 -0.000 0.000 0.000 3/13608 700.0 0.309 0.309 0.345 -0.000 0.000 0.000 3/13608 710.0 0.305 0.305 0.340 -0.000 0.000 0.000 3/13608 720.0 0.300 0.300 0.335 -0.000 0.000 0.000 3/13608 730.0 0.296 0.296 0.331 -0.000 0.000 0.000 3/13608 740.0 0.292 0.292 0.326 -0.000 0.000 0.000 3/13608 750.0 0.288 0.288 0.322 -0.000 0.000 0.000 3/13608 760.0 0.284 0.284 0.318 -0.000 0.000 0.000 3/13608 770.0 0.281 0.281 0.314 -0.000 0.000 0.000 3/13608 780.0 0.277 0.277 0.310 -0.000 0.000 0.000 3/13608 790.0 0.274 0.274 0.306 -0.000 0.000 0.000 3/13608 800.0 0.270 0.270 0.302 -0.000 0.000 0.000 3/13608 810.0 0.267 0.267 0.298 -0.000 0.000 0.000 3/13608 820.0 0.264 0.264 0.294 -0.000 0.000 0.000 3/13608 830.0 0.260 0.260 0.291 -0.000 0.000 0.000 3/13608 840.0 0.257 0.257 0.287 -0.000 0.000 0.000 3/13608 850.0 0.254 0.254 0.284 -0.000 0.000 0.000 3/13608 860.0 0.251 0.251 0.281 -0.000 0.000 0.000 3/13608 870.0 0.248 0.248 0.278 -0.000 0.000 0.000 3/13608 880.0 0.246 0.246 0.274 -0.000 0.000 0.000 3/13608 890.0 0.243 0.243 0.271 -0.000 0.000 0.000 3/13608 900.0 0.240 0.240 0.268 -0.000 0.000 0.000 3/13608 910.0 0.237 0.237 0.265 -0.000 0.000 0.000 3/13608 920.0 0.235 0.235 0.263 -0.000 0.000 0.000 3/13608 930.0 0.232 0.232 0.260 -0.000 0.000 0.000 3/13608 940.0 0.230 0.230 0.257 -0.000 0.000 0.000 3/13608 950.0 0.227 0.227 0.254 -0.000 0.000 0.000 3/13608 960.0 0.225 0.225 0.252 -0.000 0.000 0.000 3/13608 970.0 0.223 0.223 0.249 -0.000 0.000 0.000 3/13608 980.0 0.221 0.221 0.247 -0.000 0.000 0.000 3/13608 990.0 0.218 0.218 0.244 -0.000 0.000 0.000 3/13608 1000.0 0.216 0.216 0.242 -0.000 0.000 0.000 3/13608Thermal conductivity related properties were written into "kappa-m667.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 08:19:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|