----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:03:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.870292640000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.712418980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.054899920000000 Atomic positions (fractional): *1 Si 0.73126252913953 0.75000000000000 0.57675058039855 28.085 2 Si 0.23126252913953 0.75000000000000 0.92324941960145 28.085 3 Si 0.76873747086047 0.25000000000000 0.07675058039855 28.085 4 Si 0.26873747086047 0.25000000000000 0.42324941960145 28.085 *5 S 0.32488877287938 0.49188066280444 0.85150722620684 32.065 6 S 0.67511122712062 0.99188066280444 0.14849277379316 32.065 7 S 0.82488877287938 0.00811933719556 0.64849277379316 32.065 8 S 0.17511122712062 0.50811933719556 0.35150722620684 32.065 9 S 0.82488877287938 0.49188066280444 0.64849277379316 32.065 10 S 0.67511122712062 0.50811933719556 0.14849277379316 32.065 11 S 0.17511122712062 0.99188066280444 0.35150722620684 32.065 12 S 0.32488877287938 0.00811933719556 0.85150722620684 32.065 *13 S 0.50588098908094 0.25000000000000 0.40324724154519 32.065 14 S 0.49411901091906 0.75000000000000 0.59675275845481 32.065 15 S 0.00588098908094 0.25000000000000 0.09675275845481 32.065 16 S 0.99411901091906 0.75000000000000 0.90324724154519 32.065 *17 S 0.18732987816962 0.25000000000000 0.58939134150606 32.065 18 S 0.81267012183038 0.75000000000000 0.41060865849394 32.065 19 S 0.68732987816962 0.25000000000000 0.91060865849394 32.065 20 S 0.31267012183038 0.75000000000000 0.08939134150606 32.065 *21 Ba 0.98149225016567 0.75000000000000 0.16989198603700 137.327 22 Ba 0.01850774983432 0.25000000000000 0.83010801396300 137.327 23 Ba 0.48149225016568 0.75000000000000 0.33010801396300 137.327 24 Ba 0.51850774983433 0.25000000000000 0.66989198603700 137.327 *25 Ba 0.62967761602841 0.75000000000000 0.91646297143576 137.327 26 Ba 0.37032238397159 0.25000000000000 0.08353702856424 137.327 27 Ba 0.12967761602841 0.75000000000000 0.58353702856424 137.327 28 Ba 0.87032238397159 0.25000000000000 0.41646297143576 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.870292640000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.712418980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.054899920000000 Atomic positions (fractional): *1 Si 0.73126252913953 0.75000000000000 0.57675058039855 28.085 > 1 2 Si 0.23126252913953 0.75000000000000 0.92324941960145 28.085 > 2 3 Si 0.76873747086047 0.25000000000000 0.07675058039855 28.085 > 3 4 Si 0.26873747086047 0.25000000000000 0.42324941960145 28.085 > 4 *5 S 0.32488877287938 0.49188066280444 0.85150722620684 32.065 > 5 6 S 0.67511122712062 0.99188066280444 0.14849277379316 32.065 > 6 7 S 0.82488877287938 0.00811933719556 0.64849277379316 32.065 > 7 8 S 0.17511122712062 0.50811933719556 0.35150722620684 32.065 > 8 9 S 0.82488877287938 0.49188066280444 0.64849277379316 32.065 > 9 10 S 0.67511122712062 0.50811933719556 0.14849277379316 32.065 > 10 11 S 0.17511122712062 0.99188066280444 0.35150722620684 32.065 > 11 12 S 0.32488877287938 0.00811933719556 0.85150722620684 32.065 > 12 *13 S 0.50588098908094 0.25000000000000 0.40324724154519 32.065 > 13 14 S 0.49411901091906 0.75000000000000 0.59675275845481 32.065 > 14 15 S 0.00588098908094 0.25000000000000 0.09675275845481 32.065 > 15 16 S 0.99411901091906 0.75000000000000 0.90324724154519 32.065 > 16 *17 S 0.18732987816962 0.25000000000000 0.58939134150606 32.065 > 17 18 S 0.81267012183038 0.75000000000000 0.41060865849394 32.065 > 18 19 S 0.68732987816962 0.25000000000000 0.91060865849394 32.065 > 19 20 S 0.31267012183038 0.75000000000000 0.08939134150606 32.065 > 20 *21 Ba 0.98149225016567 0.75000000000000 0.16989198603700 137.327 > 21 22 Ba 0.01850774983432 0.25000000000000 0.83010801396300 137.327 > 22 23 Ba 0.48149225016568 0.75000000000000 0.33010801396300 137.327 > 23 24 Ba 0.51850774983433 0.25000000000000 0.66989198603700 137.327 > 24 *25 Ba 0.62967761602841 0.75000000000000 0.91646297143576 137.327 > 25 26 Ba 0.37032238397159 0.25000000000000 0.08353702856424 137.327 > 26 27 Ba 0.12967761602841 0.75000000000000 0.58353702856424 137.327 > 27 28 Ba 0.87032238397159 0.25000000000000 0.41646297143576 137.327 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.740585280000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.424837960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.054899920000000 Atomic positions (fractional): *1 Si 0.36563126456977 0.37500000000000 0.57675058039855 28.085 > 1 2 Si 0.86563126456977 0.37500000000000 0.57675058039855 28.085 > 1 3 Si 0.36563126456977 0.87500000000000 0.57675058039855 28.085 > 1 4 Si 0.86563126456977 0.87500000000000 0.57675058039855 28.085 > 1 5 Si 0.11563126456977 0.37500000000000 0.92324941960145 28.085 > 2 6 Si 0.61563126456977 0.37500000000000 0.92324941960145 28.085 > 2 7 Si 0.11563126456977 0.87500000000000 0.92324941960145 28.085 > 2 8 Si 0.61563126456977 0.87500000000000 0.92324941960145 28.085 > 2 9 Si 0.38436873543023 0.12500000000000 0.07675058039855 28.085 > 3 10 Si 0.88436873543023 0.12500000000000 0.07675058039855 28.085 > 3 11 Si 0.38436873543023 0.62500000000000 0.07675058039855 28.085 > 3 12 Si 0.88436873543023 0.62500000000000 0.07675058039855 28.085 > 3 13 Si 0.13436873543023 0.12500000000000 0.42324941960145 28.085 > 4 14 Si 0.63436873543023 0.12500000000000 0.42324941960145 28.085 > 4 15 Si 0.13436873543023 0.62500000000000 0.42324941960145 28.085 > 4 16 Si 0.63436873543023 0.62500000000000 0.42324941960145 28.085 > 4 *17 S 0.16244438643969 0.24594033140222 0.85150722620684 32.065 > 5 18 S 0.66244438643969 0.24594033140222 0.85150722620684 32.065 > 5 19 S 0.16244438643969 0.74594033140222 0.85150722620684 32.065 > 5 20 S 0.66244438643969 0.74594033140222 0.85150722620684 32.065 > 5 21 S 0.33755561356031 0.49594033140222 0.14849277379316 32.065 > 6 22 S 0.83755561356031 0.49594033140222 0.14849277379316 32.065 > 6 23 S 0.33755561356031 0.99594033140222 0.14849277379316 32.065 > 6 24 S 0.83755561356031 0.99594033140222 0.14849277379316 32.065 > 6 25 S 0.41244438643969 0.00405966859778 0.64849277379316 32.065 > 7 26 S 0.91244438643969 0.00405966859778 0.64849277379316 32.065 > 7 27 S 0.41244438643969 0.50405966859778 0.64849277379316 32.065 > 7 28 S 0.91244438643969 0.50405966859778 0.64849277379316 32.065 > 7 29 S 0.08755561356031 0.25405966859778 0.35150722620684 32.065 > 8 30 S 0.58755561356031 0.25405966859778 0.35150722620684 32.065 > 8 31 S 0.08755561356031 0.75405966859778 0.35150722620684 32.065 > 8 32 S 0.58755561356031 0.75405966859778 0.35150722620684 32.065 > 8 33 S 0.41244438643969 0.24594033140222 0.64849277379316 32.065 > 9 34 S 0.91244438643969 0.24594033140222 0.64849277379316 32.065 > 9 35 S 0.41244438643969 0.74594033140222 0.64849277379316 32.065 > 9 36 S 0.91244438643969 0.74594033140222 0.64849277379316 32.065 > 9 37 S 0.33755561356031 0.25405966859778 0.14849277379316 32.065 > 10 38 S 0.83755561356031 0.25405966859778 0.14849277379316 32.065 > 10 39 S 0.33755561356031 0.75405966859778 0.14849277379316 32.065 > 10 40 S 0.83755561356031 0.75405966859778 0.14849277379316 32.065 > 10 41 S 0.08755561356031 0.49594033140222 0.35150722620684 32.065 > 11 42 S 0.58755561356031 0.49594033140222 0.35150722620684 32.065 > 11 43 S 0.08755561356031 0.99594033140222 0.35150722620684 32.065 > 11 44 S 0.58755561356031 0.99594033140222 0.35150722620684 32.065 > 11 45 S 0.16244438643969 0.00405966859778 0.85150722620684 32.065 > 12 46 S 0.66244438643969 0.00405966859778 0.85150722620684 32.065 > 12 47 S 0.16244438643969 0.50405966859778 0.85150722620684 32.065 > 12 48 S 0.66244438643969 0.50405966859778 0.85150722620684 32.065 > 12 *49 S 0.25294049454047 0.12500000000000 0.40324724154519 32.065 > 13 50 S 0.75294049454047 0.12500000000000 0.40324724154519 32.065 > 13 51 S 0.25294049454047 0.62500000000000 0.40324724154519 32.065 > 13 52 S 0.75294049454047 0.62500000000000 0.40324724154519 32.065 > 13 53 S 0.24705950545953 0.37500000000000 0.59675275845481 32.065 > 14 54 S 0.74705950545953 0.37500000000000 0.59675275845481 32.065 > 14 55 S 0.24705950545953 0.87500000000000 0.59675275845481 32.065 > 14 56 S 0.74705950545953 0.87500000000000 0.59675275845481 32.065 > 14 57 S 0.00294049454047 0.12500000000000 0.09675275845481 32.065 > 15 58 S 0.50294049454047 0.12500000000000 0.09675275845481 32.065 > 15 59 S 0.00294049454047 0.62500000000000 0.09675275845481 32.065 > 15 60 S 0.50294049454047 0.62500000000000 0.09675275845481 32.065 > 15 61 S 0.49705950545953 0.37500000000000 0.90324724154519 32.065 > 16 62 S 0.99705950545953 0.37500000000000 0.90324724154519 32.065 > 16 63 S 0.49705950545953 0.87500000000000 0.90324724154519 32.065 > 16 64 S 0.99705950545953 0.87500000000000 0.90324724154519 32.065 > 16 *65 S 0.09366493908481 0.12500000000000 0.58939134150606 32.065 > 17 66 S 0.59366493908481 0.12500000000000 0.58939134150606 32.065 > 17 67 S 0.09366493908481 0.62500000000000 0.58939134150606 32.065 > 17 68 S 0.59366493908481 0.62500000000000 0.58939134150606 32.065 > 17 69 S 0.40633506091519 0.37500000000000 0.41060865849394 32.065 > 18 70 S 0.90633506091519 0.37500000000000 0.41060865849394 32.065 > 18 71 S 0.40633506091519 0.87500000000000 0.41060865849394 32.065 > 18 72 S 0.90633506091519 0.87500000000000 0.41060865849394 32.065 > 18 73 S 0.34366493908481 0.12500000000000 0.91060865849394 32.065 > 19 74 S 0.84366493908481 0.12500000000000 0.91060865849394 32.065 > 19 75 S 0.34366493908481 0.62500000000000 0.91060865849394 32.065 > 19 76 S 0.84366493908481 0.62500000000000 0.91060865849394 32.065 > 19 77 S 0.15633506091519 0.37500000000000 0.08939134150606 32.065 > 20 78 S 0.65633506091519 0.37500000000000 0.08939134150606 32.065 > 20 79 S 0.15633506091519 0.87500000000000 0.08939134150606 32.065 > 20 80 S 0.65633506091519 0.87500000000000 0.08939134150606 32.065 > 20 *81 Ba 0.49074612508284 0.37500000000000 0.16989198603700 137.327 > 21 82 Ba 0.99074612508284 0.37500000000000 0.16989198603700 137.327 > 21 83 Ba 0.49074612508284 0.87500000000000 0.16989198603700 137.327 > 21 84 Ba 0.99074612508284 0.87500000000000 0.16989198603700 137.327 > 21 85 Ba 0.00925387491716 0.12500000000000 0.83010801396300 137.327 > 22 86 Ba 0.50925387491716 0.12500000000000 0.83010801396300 137.327 > 22 87 Ba 0.00925387491716 0.62500000000000 0.83010801396300 137.327 > 22 88 Ba 0.50925387491716 0.62500000000000 0.83010801396300 137.327 > 22 89 Ba 0.24074612508284 0.37500000000000 0.33010801396300 137.327 > 23 90 Ba 0.74074612508284 0.37500000000000 0.33010801396300 137.327 > 23 91 Ba 0.24074612508284 0.87500000000000 0.33010801396300 137.327 > 23 92 Ba 0.74074612508284 0.87500000000000 0.33010801396300 137.327 > 23 93 Ba 0.25925387491716 0.12500000000000 0.66989198603700 137.327 > 24 94 Ba 0.75925387491716 0.12500000000000 0.66989198603700 137.327 > 24 95 Ba 0.25925387491716 0.62500000000000 0.66989198603700 137.327 > 24 96 Ba 0.75925387491716 0.62500000000000 0.66989198603700 137.327 > 24 *97 Ba 0.31483880801420 0.37500000000000 0.91646297143576 137.327 > 25 98 Ba 0.81483880801420 0.37500000000000 0.91646297143576 137.327 > 25 99 Ba 0.31483880801420 0.87500000000000 0.91646297143576 137.327 > 25 100 Ba 0.81483880801420 0.87500000000000 0.91646297143576 137.327 > 25 101 Ba 0.18516119198580 0.12500000000000 0.08353702856424 137.327 > 26 102 Ba 0.68516119198580 0.12500000000000 0.08353702856424 137.327 > 26 103 Ba 0.18516119198580 0.62500000000000 0.08353702856424 137.327 > 26 104 Ba 0.68516119198580 0.62500000000000 0.08353702856424 137.327 > 26 105 Ba 0.06483880801420 0.37500000000000 0.58353702856424 137.327 > 27 106 Ba 0.56483880801420 0.37500000000000 0.58353702856424 137.327 > 27 107 Ba 0.06483880801420 0.87500000000000 0.58353702856424 137.327 > 27 108 Ba 0.56483880801420 0.87500000000000 0.58353702856424 137.327 > 27 109 Ba 0.43516119198580 0.12500000000000 0.41646297143576 137.327 > 28 110 Ba 0.93516119198580 0.12500000000000 0.41646297143576 137.327 > 28 111 Ba 0.43516119198580 0.62500000000000 0.41646297143576 137.327 > 28 112 Ba 0.93516119198580 0.62500000000000 0.41646297143576 137.327 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5820421 0.0000000 0.0000000 0.0000000 5.7855099 0.0000000 0.0000000 0.0000000 5.1460369 -------------------------- Born effective charges -------------------------- 1 Si 2.9338355 0.0000000 -0.1750107 0.0000000 2.9927142 0.0000000 -0.1557967 0.0000000 2.2578141 2 Si 2.9338355 0.0000000 0.1750107 0.0000000 2.9927142 0.0000000 0.1557967 0.0000000 2.2578141 3 Si 2.9338355 0.0000000 0.1750107 0.0000000 2.9927142 0.0000000 0.1557967 0.0000000 2.2578141 4 Si 2.9338355 0.0000000 -0.1750107 0.0000000 2.9927142 0.0000000 -0.1557967 0.0000000 2.2578141 5 S -1.9761838 0.2465011 0.1646304 0.3671502 -2.6557275 -0.5376561 0.0777809 -0.4874745 -1.7343182 6 S -1.9761838 -0.2465011 0.1646304 -0.3671502 -2.6557275 0.5376561 0.0777809 0.4874745 -1.7343182 7 S -1.9761838 -0.2465011 -0.1646304 -0.3671502 -2.6557275 -0.5376561 -0.0777809 -0.4874745 -1.7343182 8 S -1.9761838 0.2465011 -0.1646304 0.3671502 -2.6557275 0.5376561 -0.0777809 0.4874745 -1.7343182 9 S -1.9761838 0.2465011 -0.1646304 0.3671502 -2.6557275 0.5376561 -0.0777809 0.4874745 -1.7343182 10 S -1.9761838 0.2465011 0.1646304 0.3671502 -2.6557275 -0.5376561 0.0777809 -0.4874745 -1.7343182 11 S -1.9761838 -0.2465011 -0.1646304 -0.3671502 -2.6557275 -0.5376561 -0.0777809 -0.4874745 -1.7343182 12 S -1.9761838 -0.2465011 0.1646304 -0.3671502 -2.6557275 0.5376561 0.0777809 0.4874745 -1.7343182 13 S -3.0338066 0.0000000 -0.0215875 0.0000000 -1.5789929 0.0000000 0.0625852 0.0000000 -1.5341383 14 S -3.0338066 0.0000000 -0.0215875 0.0000000 -1.5789929 0.0000000 0.0625852 0.0000000 -1.5341383 15 S -3.0338066 0.0000000 0.0215875 0.0000000 -1.5789929 0.0000000 -0.0625852 0.0000000 -1.5341383 16 S -3.0338066 0.0000000 0.0215875 0.0000000 -1.5789929 0.0000000 -0.0625852 0.0000000 -1.5341383 17 S -1.9563254 0.0000000 0.3243854 0.0000000 -1.7424077 0.0000000 0.2977349 0.0000000 -2.6255157 18 S -1.9563254 0.0000000 0.3243854 0.0000000 -1.7424077 0.0000000 0.2977349 0.0000000 -2.6255157 19 S -1.9563254 0.0000000 -0.3243854 0.0000000 -1.7424077 0.0000000 -0.2977349 0.0000000 -2.6255157 20 S -1.9563254 0.0000000 -0.3243854 0.0000000 -1.7424077 0.0000000 -0.2977349 0.0000000 -2.6255157 21 Ba 2.8517824 0.0000000 -0.0296040 0.0000000 2.7711747 0.0000000 0.0656657 0.0000000 2.8759414 22 Ba 2.8517824 0.0000000 -0.0296040 0.0000000 2.7711747 0.0000000 0.0656657 0.0000000 2.8759414 23 Ba 2.8517824 0.0000000 0.0296040 0.0000000 2.7711747 0.0000000 -0.0656657 0.0000000 2.8759414 24 Ba 2.8517824 0.0000000 0.0296040 0.0000000 2.7711747 0.0000000 -0.0656657 0.0000000 2.8759414 25 Ba 3.1568817 0.0000000 0.0600600 0.0000000 2.8689667 0.0000000 0.0462454 0.0000000 2.4945350 26 Ba 3.1568817 0.0000000 0.0600600 0.0000000 2.8689667 0.0000000 0.0462454 0.0000000 2.4945350 27 Ba 3.1568817 0.0000000 -0.0600600 0.0000000 2.8689667 0.0000000 -0.0462454 0.0000000 2.4945350 28 Ba 3.1568817 0.0000000 -0.0600600 0.0000000 2.8689667 0.0000000 -0.0462454 0.0000000 2.4945350 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1898 Number of blocks in projector: 1898 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 274 Use standard eigh solver. Tree of FC basis block matrices: - (1898, 1864), data: False |-- (274, 268), data: True |-- (274, 268), data: True |-- (274, 268), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.193 Solver_block: 200 / 480 - Time: 3.152 Solver_block: 300 / 480 - Time: 3.164 Solver_block: 400 / 480 - Time: 3.139 Solver_block: 480 / 480 - Time: 2.490 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 15.383 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1898 Number of blocks in projector: 1898 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 274 Use standard eigh solver. Tree of FC basis block matrices: - (1898, 1864), data: False |-- (274, 268), data: True |-- (274, 268), data: True |-- (274, 268), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 21:03:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:03:46]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.870292640000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.712418980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.054899920000000 Atomic positions (fractional): 1 Si 0.73126252913953 0.75000000000000 0.57675058039855 28.085 2 Si 0.23126252913953 0.75000000000000 0.92324941960145 28.085 3 Si 0.76873747086047 0.25000000000000 0.07675058039855 28.085 4 Si 0.26873747086047 0.25000000000000 0.42324941960145 28.085 5 S 0.32488877287938 0.49188066280444 0.85150722620684 32.065 6 S 0.67511122712062 0.99188066280444 0.14849277379316 32.065 7 S 0.82488877287938 0.00811933719556 0.64849277379316 32.065 8 S 0.17511122712062 0.50811933719556 0.35150722620684 32.065 9 S 0.82488877287938 0.49188066280444 0.64849277379316 32.065 10 S 0.67511122712062 0.50811933719556 0.14849277379316 32.065 11 S 0.17511122712062 0.99188066280444 0.35150722620684 32.065 12 S 0.32488877287938 0.00811933719556 0.85150722620684 32.065 13 S 0.50588098908094 0.25000000000000 0.40324724154519 32.065 14 S 0.49411901091906 0.75000000000000 0.59675275845481 32.065 15 S 0.00588098908094 0.25000000000000 0.09675275845481 32.065 16 S 0.99411901091906 0.75000000000000 0.90324724154519 32.065 17 S 0.18732987816962 0.25000000000000 0.58939134150606 32.065 18 S 0.81267012183038 0.75000000000000 0.41060865849394 32.065 19 S 0.68732987816962 0.25000000000000 0.91060865849394 32.065 20 S 0.31267012183038 0.75000000000000 0.08939134150606 32.065 21 Ba 0.98149225016567 0.75000000000000 0.16989198603700 137.327 22 Ba 0.01850774983432 0.25000000000000 0.83010801396300 137.327 23 Ba 0.48149225016568 0.75000000000000 0.33010801396300 137.327 24 Ba 0.51850774983433 0.25000000000000 0.66989198603700 137.327 25 Ba 0.62967761602841 0.75000000000000 0.91646297143576 137.327 26 Ba 0.37032238397159 0.25000000000000 0.08353702856424 137.327 27 Ba 0.12967761602841 0.75000000000000 0.58353702856424 137.327 28 Ba 0.87032238397159 0.25000000000000 0.41646297143576 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.740585280000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.424837960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.054899920000000 Atomic positions (fractional): 1 Si 0.36563126456977 0.37500000000000 0.57675058039855 28.085 > 1 2 Si 0.86563126456977 0.37500000000000 0.57675058039855 28.085 > 1 3 Si 0.36563126456977 0.87500000000000 0.57675058039855 28.085 > 1 4 Si 0.86563126456977 0.87500000000000 0.57675058039855 28.085 > 1 5 Si 0.11563126456977 0.37500000000000 0.92324941960145 28.085 > 5 6 Si 0.61563126456977 0.37500000000000 0.92324941960145 28.085 > 5 7 Si 0.11563126456977 0.87500000000000 0.92324941960145 28.085 > 5 8 Si 0.61563126456977 0.87500000000000 0.92324941960145 28.085 > 5 9 Si 0.38436873543023 0.12500000000000 0.07675058039855 28.085 > 9 10 Si 0.88436873543023 0.12500000000000 0.07675058039855 28.085 > 9 11 Si 0.38436873543023 0.62500000000000 0.07675058039855 28.085 > 9 12 Si 0.88436873543023 0.62500000000000 0.07675058039855 28.085 > 9 13 Si 0.13436873543023 0.12500000000000 0.42324941960145 28.085 > 13 14 Si 0.63436873543023 0.12500000000000 0.42324941960145 28.085 > 13 15 Si 0.13436873543023 0.62500000000000 0.42324941960145 28.085 > 13 16 Si 0.63436873543023 0.62500000000000 0.42324941960145 28.085 > 13 17 S 0.16244438643969 0.24594033140222 0.85150722620684 32.065 > 17 18 S 0.66244438643969 0.24594033140222 0.85150722620684 32.065 > 17 19 S 0.16244438643969 0.74594033140222 0.85150722620684 32.065 > 17 20 S 0.66244438643969 0.74594033140222 0.85150722620684 32.065 > 17 21 S 0.33755561356031 0.49594033140222 0.14849277379316 32.065 > 21 22 S 0.83755561356031 0.49594033140222 0.14849277379316 32.065 > 21 23 S 0.33755561356031 0.99594033140222 0.14849277379316 32.065 > 21 24 S 0.83755561356031 0.99594033140222 0.14849277379316 32.065 > 21 25 S 0.41244438643969 0.00405966859778 0.64849277379316 32.065 > 25 26 S 0.91244438643969 0.00405966859778 0.64849277379316 32.065 > 25 27 S 0.41244438643969 0.50405966859778 0.64849277379316 32.065 > 25 28 S 0.91244438643969 0.50405966859778 0.64849277379316 32.065 > 25 29 S 0.08755561356031 0.25405966859778 0.35150722620684 32.065 > 29 30 S 0.58755561356031 0.25405966859778 0.35150722620684 32.065 > 29 31 S 0.08755561356031 0.75405966859778 0.35150722620684 32.065 > 29 32 S 0.58755561356031 0.75405966859778 0.35150722620684 32.065 > 29 33 S 0.41244438643969 0.24594033140222 0.64849277379316 32.065 > 33 34 S 0.91244438643969 0.24594033140222 0.64849277379316 32.065 > 33 35 S 0.41244438643969 0.74594033140222 0.64849277379316 32.065 > 33 36 S 0.91244438643969 0.74594033140222 0.64849277379316 32.065 > 33 37 S 0.33755561356031 0.25405966859778 0.14849277379316 32.065 > 37 38 S 0.83755561356031 0.25405966859778 0.14849277379316 32.065 > 37 39 S 0.33755561356031 0.75405966859778 0.14849277379316 32.065 > 37 40 S 0.83755561356031 0.75405966859778 0.14849277379316 32.065 > 37 41 S 0.08755561356031 0.49594033140222 0.35150722620684 32.065 > 41 42 S 0.58755561356031 0.49594033140222 0.35150722620684 32.065 > 41 43 S 0.08755561356031 0.99594033140222 0.35150722620684 32.065 > 41 44 S 0.58755561356031 0.99594033140222 0.35150722620684 32.065 > 41 45 S 0.16244438643969 0.00405966859778 0.85150722620684 32.065 > 45 46 S 0.66244438643969 0.00405966859778 0.85150722620684 32.065 > 45 47 S 0.16244438643969 0.50405966859778 0.85150722620684 32.065 > 45 48 S 0.66244438643969 0.50405966859778 0.85150722620684 32.065 > 45 49 S 0.25294049454047 0.12500000000000 0.40324724154519 32.065 > 49 50 S 0.75294049454047 0.12500000000000 0.40324724154519 32.065 > 49 51 S 0.25294049454047 0.62500000000000 0.40324724154519 32.065 > 49 52 S 0.75294049454047 0.62500000000000 0.40324724154519 32.065 > 49 53 S 0.24705950545953 0.37500000000000 0.59675275845481 32.065 > 53 54 S 0.74705950545953 0.37500000000000 0.59675275845481 32.065 > 53 55 S 0.24705950545953 0.87500000000000 0.59675275845481 32.065 > 53 56 S 0.74705950545953 0.87500000000000 0.59675275845481 32.065 > 53 57 S 0.00294049454047 0.12500000000000 0.09675275845481 32.065 > 57 58 S 0.50294049454047 0.12500000000000 0.09675275845481 32.065 > 57 59 S 0.00294049454047 0.62500000000000 0.09675275845481 32.065 > 57 60 S 0.50294049454047 0.62500000000000 0.09675275845481 32.065 > 57 61 S 0.49705950545953 0.37500000000000 0.90324724154519 32.065 > 61 62 S 0.99705950545953 0.37500000000000 0.90324724154519 32.065 > 61 63 S 0.49705950545953 0.87500000000000 0.90324724154519 32.065 > 61 64 S 0.99705950545953 0.87500000000000 0.90324724154519 32.065 > 61 65 S 0.09366493908481 0.12500000000000 0.58939134150606 32.065 > 65 66 S 0.59366493908481 0.12500000000000 0.58939134150606 32.065 > 65 67 S 0.09366493908481 0.62500000000000 0.58939134150606 32.065 > 65 68 S 0.59366493908481 0.62500000000000 0.58939134150606 32.065 > 65 69 S 0.40633506091519 0.37500000000000 0.41060865849394 32.065 > 69 70 S 0.90633506091519 0.37500000000000 0.41060865849394 32.065 > 69 71 S 0.40633506091519 0.87500000000000 0.41060865849394 32.065 > 69 72 S 0.90633506091519 0.87500000000000 0.41060865849394 32.065 > 69 73 S 0.34366493908481 0.12500000000000 0.91060865849394 32.065 > 73 74 S 0.84366493908481 0.12500000000000 0.91060865849394 32.065 > 73 75 S 0.34366493908481 0.62500000000000 0.91060865849394 32.065 > 73 76 S 0.84366493908481 0.62500000000000 0.91060865849394 32.065 > 73 77 S 0.15633506091519 0.37500000000000 0.08939134150606 32.065 > 77 78 S 0.65633506091519 0.37500000000000 0.08939134150606 32.065 > 77 79 S 0.15633506091519 0.87500000000000 0.08939134150606 32.065 > 77 80 S 0.65633506091519 0.87500000000000 0.08939134150606 32.065 > 77 81 Ba 0.49074612508284 0.37500000000000 0.16989198603700 137.327 > 81 82 Ba 0.99074612508284 0.37500000000000 0.16989198603700 137.327 > 81 83 Ba 0.49074612508284 0.87500000000000 0.16989198603700 137.327 > 81 84 Ba 0.99074612508284 0.87500000000000 0.16989198603700 137.327 > 81 85 Ba 0.00925387491716 0.12500000000000 0.83010801396300 137.327 > 85 86 Ba 0.50925387491716 0.12500000000000 0.83010801396300 137.327 > 85 87 Ba 0.00925387491716 0.62500000000000 0.83010801396300 137.327 > 85 88 Ba 0.50925387491716 0.62500000000000 0.83010801396300 137.327 > 85 89 Ba 0.24074612508284 0.37500000000000 0.33010801396300 137.327 > 89 90 Ba 0.74074612508284 0.37500000000000 0.33010801396300 137.327 > 89 91 Ba 0.24074612508284 0.87500000000000 0.33010801396300 137.327 > 89 92 Ba 0.74074612508284 0.87500000000000 0.33010801396300 137.327 > 89 93 Ba 0.25925387491716 0.12500000000000 0.66989198603700 137.327 > 93 94 Ba 0.75925387491716 0.12500000000000 0.66989198603700 137.327 > 93 95 Ba 0.25925387491716 0.62500000000000 0.66989198603700 137.327 > 93 96 Ba 0.75925387491716 0.62500000000000 0.66989198603700 137.327 > 93 97 Ba 0.31483880801420 0.37500000000000 0.91646297143576 137.327 > 97 98 Ba 0.81483880801420 0.37500000000000 0.91646297143576 137.327 > 97 99 Ba 0.31483880801420 0.87500000000000 0.91646297143576 137.327 > 97 100 Ba 0.81483880801420 0.87500000000000 0.91646297143576 137.327 > 97 101 Ba 0.18516119198580 0.12500000000000 0.08353702856424 137.327 > 101 102 Ba 0.68516119198580 0.12500000000000 0.08353702856424 137.327 > 101 103 Ba 0.18516119198580 0.62500000000000 0.08353702856424 137.327 > 101 104 Ba 0.68516119198580 0.62500000000000 0.08353702856424 137.327 > 101 105 Ba 0.06483880801420 0.37500000000000 0.58353702856424 137.327 > 105 106 Ba 0.56483880801420 0.37500000000000 0.58353702856424 137.327 > 105 107 Ba 0.06483880801420 0.87500000000000 0.58353702856424 137.327 > 105 108 Ba 0.56483880801420 0.87500000000000 0.58353702856424 137.327 > 105 109 Ba 0.43516119198580 0.12500000000000 0.41646297143576 137.327 > 109 110 Ba 0.93516119198580 0.12500000000000 0.41646297143576 137.327 > 109 111 Ba 0.43516119198580 0.62500000000000 0.41646297143576 137.327 > 109 112 Ba 0.93516119198580 0.62500000000000 0.41646297143576 137.327 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5820421 0.0000000 0.0000000 0.0000000 5.7855099 0.0000000 0.0000000 0.0000000 5.1460369 -------------------------- Born effective charges -------------------------- 1 Si 2.9338355 0.0000000 -0.1750107 0.0000000 2.9927142 0.0000000 -0.1557967 0.0000000 2.2578141 2 Si 2.9338355 0.0000000 0.1750107 0.0000000 2.9927142 0.0000000 0.1557967 0.0000000 2.2578141 3 Si 2.9338355 0.0000000 0.1750107 0.0000000 2.9927142 0.0000000 0.1557967 0.0000000 2.2578141 4 Si 2.9338355 0.0000000 -0.1750107 0.0000000 2.9927142 0.0000000 -0.1557967 0.0000000 2.2578141 5 S -1.9761838 0.2465011 0.1646304 0.3671502 -2.6557275 -0.5376561 0.0777809 -0.4874745 -1.7343182 6 S -1.9761838 -0.2465011 0.1646304 -0.3671502 -2.6557275 0.5376561 0.0777809 0.4874745 -1.7343182 7 S -1.9761838 -0.2465011 -0.1646304 -0.3671502 -2.6557275 -0.5376561 -0.0777809 -0.4874745 -1.7343182 8 S -1.9761838 0.2465011 -0.1646304 0.3671502 -2.6557275 0.5376561 -0.0777809 0.4874745 -1.7343182 9 S -1.9761838 0.2465011 -0.1646304 0.3671502 -2.6557275 0.5376561 -0.0777809 0.4874745 -1.7343182 10 S -1.9761838 0.2465011 0.1646304 0.3671502 -2.6557275 -0.5376561 0.0777809 -0.4874745 -1.7343182 11 S -1.9761838 -0.2465011 -0.1646304 -0.3671502 -2.6557275 -0.5376561 -0.0777809 -0.4874745 -1.7343182 12 S -1.9761838 -0.2465011 0.1646304 -0.3671502 -2.6557275 0.5376561 0.0777809 0.4874745 -1.7343182 13 S -3.0338066 0.0000000 -0.0215875 0.0000000 -1.5789929 0.0000000 0.0625852 0.0000000 -1.5341383 14 S -3.0338066 0.0000000 -0.0215875 0.0000000 -1.5789929 0.0000000 0.0625852 0.0000000 -1.5341383 15 S -3.0338066 0.0000000 0.0215875 0.0000000 -1.5789929 0.0000000 -0.0625852 0.0000000 -1.5341383 16 S -3.0338066 0.0000000 0.0215875 0.0000000 -1.5789929 0.0000000 -0.0625852 0.0000000 -1.5341383 17 S -1.9563254 0.0000000 0.3243854 0.0000000 -1.7424077 0.0000000 0.2977349 0.0000000 -2.6255157 18 S -1.9563254 0.0000000 0.3243854 0.0000000 -1.7424077 0.0000000 0.2977349 0.0000000 -2.6255157 19 S -1.9563254 0.0000000 -0.3243854 0.0000000 -1.7424077 0.0000000 -0.2977349 0.0000000 -2.6255157 20 S -1.9563254 0.0000000 -0.3243854 0.0000000 -1.7424077 0.0000000 -0.2977349 0.0000000 -2.6255157 21 Ba 2.8517824 0.0000000 -0.0296040 0.0000000 2.7711747 0.0000000 0.0656657 0.0000000 2.8759414 22 Ba 2.8517824 0.0000000 -0.0296040 0.0000000 2.7711747 0.0000000 0.0656657 0.0000000 2.8759414 23 Ba 2.8517824 0.0000000 0.0296040 0.0000000 2.7711747 0.0000000 -0.0656657 0.0000000 2.8759414 24 Ba 2.8517824 0.0000000 0.0296040 0.0000000 2.7711747 0.0000000 -0.0656657 0.0000000 2.8759414 25 Ba 3.1568817 0.0000000 0.0600600 0.0000000 2.8689667 0.0000000 0.0462454 0.0000000 2.4945350 26 Ba 3.1568817 0.0000000 0.0600600 0.0000000 2.8689667 0.0000000 0.0462454 0.0000000 2.4945350 27 Ba 3.1568817 0.0000000 -0.0600600 0.0000000 2.8689667 0.0000000 -0.0462454 0.0000000 2.4945350 28 Ba 3.1568817 0.0000000 -0.0600600 0.0000000 2.8689667 0.0000000 -0.0462454 0.0000000 2.4945350 ---------------------------------------------------------------------------- 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[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, 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[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (yxy) -0.00000001 (yxy) -0.00000001 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:04:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:04:10]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.870292640000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.712418980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.054899920000000 Atomic positions (fractional): 1 Si 0.73126252913953 0.75000000000000 0.57675058039855 28.085 2 Si 0.23126252913953 0.75000000000000 0.92324941960145 28.085 3 Si 0.76873747086047 0.25000000000000 0.07675058039855 28.085 4 Si 0.26873747086047 0.25000000000000 0.42324941960145 28.085 5 S 0.32488877287938 0.49188066280444 0.85150722620684 32.065 6 S 0.67511122712062 0.99188066280444 0.14849277379316 32.065 7 S 0.82488877287938 0.00811933719556 0.64849277379316 32.065 8 S 0.17511122712062 0.50811933719556 0.35150722620684 32.065 9 S 0.82488877287938 0.49188066280444 0.64849277379316 32.065 10 S 0.67511122712062 0.50811933719556 0.14849277379316 32.065 11 S 0.17511122712062 0.99188066280444 0.35150722620684 32.065 12 S 0.32488877287938 0.00811933719556 0.85150722620684 32.065 13 S 0.50588098908094 0.25000000000000 0.40324724154519 32.065 14 S 0.49411901091906 0.75000000000000 0.59675275845481 32.065 15 S 0.00588098908094 0.25000000000000 0.09675275845481 32.065 16 S 0.99411901091906 0.75000000000000 0.90324724154519 32.065 17 S 0.18732987816962 0.25000000000000 0.58939134150606 32.065 18 S 0.81267012183038 0.75000000000000 0.41060865849394 32.065 19 S 0.68732987816962 0.25000000000000 0.91060865849394 32.065 20 S 0.31267012183038 0.75000000000000 0.08939134150606 32.065 21 Ba 0.98149225016567 0.75000000000000 0.16989198603700 137.327 22 Ba 0.01850774983432 0.25000000000000 0.83010801396300 137.327 23 Ba 0.48149225016568 0.75000000000000 0.33010801396300 137.327 24 Ba 0.51850774983433 0.25000000000000 0.66989198603700 137.327 25 Ba 0.62967761602841 0.75000000000000 0.91646297143576 137.327 26 Ba 0.37032238397159 0.25000000000000 0.08353702856424 137.327 27 Ba 0.12967761602841 0.75000000000000 0.58353702856424 137.327 28 Ba 0.87032238397159 0.25000000000000 0.41646297143576 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.740585280000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.424837960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.054899920000000 Atomic positions (fractional): 1 Si 0.36563126456977 0.37500000000000 0.57675058039855 28.085 > 1 2 Si 0.86563126456977 0.37500000000000 0.57675058039855 28.085 > 1 3 Si 0.36563126456977 0.87500000000000 0.57675058039855 28.085 > 1 4 Si 0.86563126456977 0.87500000000000 0.57675058039855 28.085 > 1 5 Si 0.11563126456977 0.37500000000000 0.92324941960145 28.085 > 5 6 Si 0.61563126456977 0.37500000000000 0.92324941960145 28.085 > 5 7 Si 0.11563126456977 0.87500000000000 0.92324941960145 28.085 > 5 8 Si 0.61563126456977 0.87500000000000 0.92324941960145 28.085 > 5 9 Si 0.38436873543023 0.12500000000000 0.07675058039855 28.085 > 9 10 Si 0.88436873543023 0.12500000000000 0.07675058039855 28.085 > 9 11 Si 0.38436873543023 0.62500000000000 0.07675058039855 28.085 > 9 12 Si 0.88436873543023 0.62500000000000 0.07675058039855 28.085 > 9 13 Si 0.13436873543023 0.12500000000000 0.42324941960145 28.085 > 13 14 Si 0.63436873543023 0.12500000000000 0.42324941960145 28.085 > 13 15 Si 0.13436873543023 0.62500000000000 0.42324941960145 28.085 > 13 16 Si 0.63436873543023 0.62500000000000 0.42324941960145 28.085 > 13 17 S 0.16244438643969 0.24594033140222 0.85150722620684 32.065 > 17 18 S 0.66244438643969 0.24594033140222 0.85150722620684 32.065 > 17 19 S 0.16244438643969 0.74594033140222 0.85150722620684 32.065 > 17 20 S 0.66244438643969 0.74594033140222 0.85150722620684 32.065 > 17 21 S 0.33755561356031 0.49594033140222 0.14849277379316 32.065 > 21 22 S 0.83755561356031 0.49594033140222 0.14849277379316 32.065 > 21 23 S 0.33755561356031 0.99594033140222 0.14849277379316 32.065 > 21 24 S 0.83755561356031 0.99594033140222 0.14849277379316 32.065 > 21 25 S 0.41244438643969 0.00405966859778 0.64849277379316 32.065 > 25 26 S 0.91244438643969 0.00405966859778 0.64849277379316 32.065 > 25 27 S 0.41244438643969 0.50405966859778 0.64849277379316 32.065 > 25 28 S 0.91244438643969 0.50405966859778 0.64849277379316 32.065 > 25 29 S 0.08755561356031 0.25405966859778 0.35150722620684 32.065 > 29 30 S 0.58755561356031 0.25405966859778 0.35150722620684 32.065 > 29 31 S 0.08755561356031 0.75405966859778 0.35150722620684 32.065 > 29 32 S 0.58755561356031 0.75405966859778 0.35150722620684 32.065 > 29 33 S 0.41244438643969 0.24594033140222 0.64849277379316 32.065 > 33 34 S 0.91244438643969 0.24594033140222 0.64849277379316 32.065 > 33 35 S 0.41244438643969 0.74594033140222 0.64849277379316 32.065 > 33 36 S 0.91244438643969 0.74594033140222 0.64849277379316 32.065 > 33 37 S 0.33755561356031 0.25405966859778 0.14849277379316 32.065 > 37 38 S 0.83755561356031 0.25405966859778 0.14849277379316 32.065 > 37 39 S 0.33755561356031 0.75405966859778 0.14849277379316 32.065 > 37 40 S 0.83755561356031 0.75405966859778 0.14849277379316 32.065 > 37 41 S 0.08755561356031 0.49594033140222 0.35150722620684 32.065 > 41 42 S 0.58755561356031 0.49594033140222 0.35150722620684 32.065 > 41 43 S 0.08755561356031 0.99594033140222 0.35150722620684 32.065 > 41 44 S 0.58755561356031 0.99594033140222 0.35150722620684 32.065 > 41 45 S 0.16244438643969 0.00405966859778 0.85150722620684 32.065 > 45 46 S 0.66244438643969 0.00405966859778 0.85150722620684 32.065 > 45 47 S 0.16244438643969 0.50405966859778 0.85150722620684 32.065 > 45 48 S 0.66244438643969 0.50405966859778 0.85150722620684 32.065 > 45 49 S 0.25294049454047 0.12500000000000 0.40324724154519 32.065 > 49 50 S 0.75294049454047 0.12500000000000 0.40324724154519 32.065 > 49 51 S 0.25294049454047 0.62500000000000 0.40324724154519 32.065 > 49 52 S 0.75294049454047 0.62500000000000 0.40324724154519 32.065 > 49 53 S 0.24705950545953 0.37500000000000 0.59675275845481 32.065 > 53 54 S 0.74705950545953 0.37500000000000 0.59675275845481 32.065 > 53 55 S 0.24705950545953 0.87500000000000 0.59675275845481 32.065 > 53 56 S 0.74705950545953 0.87500000000000 0.59675275845481 32.065 > 53 57 S 0.00294049454047 0.12500000000000 0.09675275845481 32.065 > 57 58 S 0.50294049454047 0.12500000000000 0.09675275845481 32.065 > 57 59 S 0.00294049454047 0.62500000000000 0.09675275845481 32.065 > 57 60 S 0.50294049454047 0.62500000000000 0.09675275845481 32.065 > 57 61 S 0.49705950545953 0.37500000000000 0.90324724154519 32.065 > 61 62 S 0.99705950545953 0.37500000000000 0.90324724154519 32.065 > 61 63 S 0.49705950545953 0.87500000000000 0.90324724154519 32.065 > 61 64 S 0.99705950545953 0.87500000000000 0.90324724154519 32.065 > 61 65 S 0.09366493908481 0.12500000000000 0.58939134150606 32.065 > 65 66 S 0.59366493908481 0.12500000000000 0.58939134150606 32.065 > 65 67 S 0.09366493908481 0.62500000000000 0.58939134150606 32.065 > 65 68 S 0.59366493908481 0.62500000000000 0.58939134150606 32.065 > 65 69 S 0.40633506091519 0.37500000000000 0.41060865849394 32.065 > 69 70 S 0.90633506091519 0.37500000000000 0.41060865849394 32.065 > 69 71 S 0.40633506091519 0.87500000000000 0.41060865849394 32.065 > 69 72 S 0.90633506091519 0.87500000000000 0.41060865849394 32.065 > 69 73 S 0.34366493908481 0.12500000000000 0.91060865849394 32.065 > 73 74 S 0.84366493908481 0.12500000000000 0.91060865849394 32.065 > 73 75 S 0.34366493908481 0.62500000000000 0.91060865849394 32.065 > 73 76 S 0.84366493908481 0.62500000000000 0.91060865849394 32.065 > 73 77 S 0.15633506091519 0.37500000000000 0.08939134150606 32.065 > 77 78 S 0.65633506091519 0.37500000000000 0.08939134150606 32.065 > 77 79 S 0.15633506091519 0.87500000000000 0.08939134150606 32.065 > 77 80 S 0.65633506091519 0.87500000000000 0.08939134150606 32.065 > 77 81 Ba 0.49074612508284 0.37500000000000 0.16989198603700 137.327 > 81 82 Ba 0.99074612508284 0.37500000000000 0.16989198603700 137.327 > 81 83 Ba 0.49074612508284 0.87500000000000 0.16989198603700 137.327 > 81 84 Ba 0.99074612508284 0.87500000000000 0.16989198603700 137.327 > 81 85 Ba 0.00925387491716 0.12500000000000 0.83010801396300 137.327 > 85 86 Ba 0.50925387491716 0.12500000000000 0.83010801396300 137.327 > 85 87 Ba 0.00925387491716 0.62500000000000 0.83010801396300 137.327 > 85 88 Ba 0.50925387491716 0.62500000000000 0.83010801396300 137.327 > 85 89 Ba 0.24074612508284 0.37500000000000 0.33010801396300 137.327 > 89 90 Ba 0.74074612508284 0.37500000000000 0.33010801396300 137.327 > 89 91 Ba 0.24074612508284 0.87500000000000 0.33010801396300 137.327 > 89 92 Ba 0.74074612508284 0.87500000000000 0.33010801396300 137.327 > 89 93 Ba 0.25925387491716 0.12500000000000 0.66989198603700 137.327 > 93 94 Ba 0.75925387491716 0.12500000000000 0.66989198603700 137.327 > 93 95 Ba 0.25925387491716 0.62500000000000 0.66989198603700 137.327 > 93 96 Ba 0.75925387491716 0.62500000000000 0.66989198603700 137.327 > 93 97 Ba 0.31483880801420 0.37500000000000 0.91646297143576 137.327 > 97 98 Ba 0.81483880801420 0.37500000000000 0.91646297143576 137.327 > 97 99 Ba 0.31483880801420 0.87500000000000 0.91646297143576 137.327 > 97 100 Ba 0.81483880801420 0.87500000000000 0.91646297143576 137.327 > 97 101 Ba 0.18516119198580 0.12500000000000 0.08353702856424 137.327 > 101 102 Ba 0.68516119198580 0.12500000000000 0.08353702856424 137.327 > 101 103 Ba 0.18516119198580 0.62500000000000 0.08353702856424 137.327 > 101 104 Ba 0.68516119198580 0.62500000000000 0.08353702856424 137.327 > 101 105 Ba 0.06483880801420 0.37500000000000 0.58353702856424 137.327 > 105 106 Ba 0.56483880801420 0.37500000000000 0.58353702856424 137.327 > 105 107 Ba 0.06483880801420 0.87500000000000 0.58353702856424 137.327 > 105 108 Ba 0.56483880801420 0.87500000000000 0.58353702856424 137.327 > 105 109 Ba 0.43516119198580 0.12500000000000 0.41646297143576 137.327 > 109 110 Ba 0.93516119198580 0.12500000000000 0.41646297143576 137.327 > 109 111 Ba 0.43516119198580 0.62500000000000 0.41646297143576 137.327 > 109 112 Ba 0.93516119198580 0.62500000000000 0.41646297143576 137.327 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.5820421 0.0000000 0.0000000 0.0000000 5.7855099 0.0000000 0.0000000 0.0000000 5.1460369 -------------------------- Born effective charges -------------------------- 1 Si 2.9338355 0.0000000 -0.1750107 0.0000000 2.9927142 0.0000000 -0.1557967 0.0000000 2.2578141 2 Si 2.9338355 0.0000000 0.1750107 0.0000000 2.9927142 0.0000000 0.1557967 0.0000000 2.2578141 3 Si 2.9338355 0.0000000 0.1750107 0.0000000 2.9927142 0.0000000 0.1557967 0.0000000 2.2578141 4 Si 2.9338355 0.0000000 -0.1750107 0.0000000 2.9927142 0.0000000 -0.1557967 0.0000000 2.2578141 5 S -1.9761838 0.2465011 0.1646304 0.3671502 -2.6557275 -0.5376561 0.0777809 -0.4874745 -1.7343182 6 S -1.9761838 -0.2465011 0.1646304 -0.3671502 -2.6557275 0.5376561 0.0777809 0.4874745 -1.7343182 7 S -1.9761838 -0.2465011 -0.1646304 -0.3671502 -2.6557275 -0.5376561 -0.0777809 -0.4874745 -1.7343182 8 S -1.9761838 0.2465011 -0.1646304 0.3671502 -2.6557275 0.5376561 -0.0777809 0.4874745 -1.7343182 9 S -1.9761838 0.2465011 -0.1646304 0.3671502 -2.6557275 0.5376561 -0.0777809 0.4874745 -1.7343182 10 S -1.9761838 0.2465011 0.1646304 0.3671502 -2.6557275 -0.5376561 0.0777809 -0.4874745 -1.7343182 11 S -1.9761838 -0.2465011 -0.1646304 -0.3671502 -2.6557275 -0.5376561 -0.0777809 -0.4874745 -1.7343182 12 S -1.9761838 -0.2465011 0.1646304 -0.3671502 -2.6557275 0.5376561 0.0777809 0.4874745 -1.7343182 13 S -3.0338066 0.0000000 -0.0215875 0.0000000 -1.5789929 0.0000000 0.0625852 0.0000000 -1.5341383 14 S -3.0338066 0.0000000 -0.0215875 0.0000000 -1.5789929 0.0000000 0.0625852 0.0000000 -1.5341383 15 S -3.0338066 0.0000000 0.0215875 0.0000000 -1.5789929 0.0000000 -0.0625852 0.0000000 -1.5341383 16 S -3.0338066 0.0000000 0.0215875 0.0000000 -1.5789929 0.0000000 -0.0625852 0.0000000 -1.5341383 17 S -1.9563254 0.0000000 0.3243854 0.0000000 -1.7424077 0.0000000 0.2977349 0.0000000 -2.6255157 18 S -1.9563254 0.0000000 0.3243854 0.0000000 -1.7424077 0.0000000 0.2977349 0.0000000 -2.6255157 19 S -1.9563254 0.0000000 -0.3243854 0.0000000 -1.7424077 0.0000000 -0.2977349 0.0000000 -2.6255157 20 S -1.9563254 0.0000000 -0.3243854 0.0000000 -1.7424077 0.0000000 -0.2977349 0.0000000 -2.6255157 21 Ba 2.8517824 0.0000000 -0.0296040 0.0000000 2.7711747 0.0000000 0.0656657 0.0000000 2.8759414 22 Ba 2.8517824 0.0000000 -0.0296040 0.0000000 2.7711747 0.0000000 0.0656657 0.0000000 2.8759414 23 Ba 2.8517824 0.0000000 0.0296040 0.0000000 2.7711747 0.0000000 -0.0656657 0.0000000 2.8759414 24 Ba 2.8517824 0.0000000 0.0296040 0.0000000 2.7711747 0.0000000 -0.0656657 0.0000000 2.8759414 25 Ba 3.1568817 0.0000000 0.0600600 0.0000000 2.8689667 0.0000000 0.0462454 0.0000000 2.4945350 26 Ba 3.1568817 0.0000000 0.0600600 0.0000000 2.8689667 0.0000000 0.0462454 0.0000000 2.4945350 27 Ba 3.1568817 0.0000000 -0.0600600 0.0000000 2.8689667 0.0000000 -0.0462454 0.0000000 2.4945350 28 Ba 3.1568817 0.0000000 -0.0600600 0.0000000 2.8689667 0.0000000 -0.0462454 0.0000000 2.4945350 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yxy) -0.00000001 (yxy) -0.00000001 (yyx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 7 4 ] 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: 0.46, Number of G-points: 305, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/48) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.932 ( 0.000 0.000 0.000) 0.000 1.070 ( 0.000 0.000 0.000) 0.000 1.207 ( 0.000 0.000 0.000) 0.000 1.242 ( 0.000 0.000 0.000) 0.000 1.309 ( 0.000 0.000 0.000) 0.000 1.415 ( 0.000 0.000 0.000) 0.000 1.497 ( 0.000 0.000 0.000) 0.000 1.511 ( 0.000 0.000 0.000) 0.000 1.635 ( 0.000 0.000 0.000) 0.000 1.757 ( 0.000 0.000 0.000) 0.000 1.828 ( 0.000 0.000 0.000) 0.000 1.896 ( 0.000 0.000 0.000) 0.000 1.966 ( 0.000 0.000 0.000) 0.000 2.027 ( 0.000 0.000 0.000) 0.000 2.028 ( 0.000 0.000 0.000) 0.000 2.093 ( 0.000 0.000 0.000) 0.000 2.183 ( 0.000 0.000 0.000) 0.000 2.204 ( 0.000 0.000 0.000) 0.000 2.249 ( 0.000 0.000 0.000) 0.000 2.329 ( 0.000 0.000 0.000) 0.000 2.417 ( 0.000 0.000 0.000) 0.000 2.590 ( 0.000 0.000 0.000) 0.000 2.642 ( 0.000 0.000 0.000) 0.000 2.672 ( 0.000 0.000 0.000) 0.000 2.941 ( 0.000 0.000 0.000) 0.000 3.027 ( 0.000 0.000 0.000) 0.000 3.036 ( 0.000 0.000 0.000) 0.000 3.135 ( 0.000 0.000 0.000) 0.000 3.178 ( 0.000 0.000 0.000) 0.000 3.360 ( 0.000 0.000 0.000) 0.000 3.401 ( 0.000 0.000 0.000) 0.000 3.523 ( 0.000 0.000 0.000) 0.000 3.560 ( 0.000 0.000 0.000) 0.000 3.607 ( 0.000 0.000 0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 3.763 ( 0.000 0.000 0.000) 0.000 3.803 ( 0.000 0.000 0.000) 0.000 3.897 ( 0.000 0.000 0.000) 0.000 3.899 ( 0.000 0.000 0.000) 0.000 4.115 ( 0.000 0.000 0.000) 0.000 4.233 ( 0.000 0.000 0.000) 0.000 4.460 ( 0.000 0.000 0.000) 0.000 4.552 ( 0.000 0.000 0.000) 0.000 4.669 ( 0.000 0.000 0.000) 0.000 4.855 ( 0.000 0.000 0.000) 0.000 5.038 ( 0.000 0.000 0.000) 0.000 5.069 ( 0.000 0.000 0.000) 0.000 5.306 ( 0.000 0.000 0.000) 0.000 5.390 ( 0.000 0.000 0.000) 0.000 5.727 ( 0.000 0.000 0.000) 0.000 5.809 ( 0.000 0.000 0.000) 0.000 5.842 ( 0.000 0.000 0.000) 0.000 6.057 ( 0.000 0.000 0.000) 0.000 6.833 ( 0.000 0.000 0.000) 0.000 6.841 ( 0.000 0.000 0.000) 0.000 6.849 ( 0.000 0.000 0.000) 0.000 6.873 ( 0.000 0.000 0.000) 0.000 6.920 ( 0.000 0.000 0.000) 0.000 7.049 ( 0.000 0.000 0.000) 0.000 7.061 ( 0.000 0.000 0.000) 0.000 7.080 ( 0.000 0.000 0.000) 0.000 7.555 ( 0.000 0.000 0.000) 0.000 7.560 ( 0.000 0.000 0.000) 0.000 7.672 ( 0.000 0.000 0.000) 0.000 7.679 ( 0.000 0.000 0.000) 0.000 12.218 ( 0.000 0.000 0.000) 0.000 12.279 ( 0.000 0.000 0.000) 0.000 12.284 ( 0.000 0.000 0.000) 0.000 12.294 ( 0.000 0.000 0.000) 0.000 14.930 ( 0.000 0.000 0.000) 0.000 15.172 ( 0.000 0.000 0.000) 0.000 15.483 ( 0.000 0.000 0.000) 0.000 15.789 ( 0.000 0.000 0.000) 0.000 15.849 ( 0.000 0.000 0.000) 0.000 15.880 ( 0.000 0.000 0.000) 0.000 15.916 ( 0.000 0.000 0.000) 0.000 15.921 ( 0.000 0.000 0.000) 0.000 16.119 ( 0.000 0.000 0.000) 0.000 16.229 ( 0.000 0.000 0.000) 0.000 16.305 ( 0.000 0.000 0.000) 0.000 16.352 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/48) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.359 ( 19.160 0.000 0.000) 19.160 0.436 ( 22.248 0.000 0.000) 22.248 0.829 ( 39.368 0.000 0.000) 39.368 1.081 ( 0.761 0.000 0.000) 0.761 1.093 ( 12.566 0.000 0.000) 12.566 1.134 ( -1.446 0.000 0.000) 1.446 1.392 ( 8.902 0.000 0.000) 8.902 1.419 ( 0.385 0.000 0.000) 0.385 1.437 ( -1.586 0.000 0.000) 1.586 1.465 ( 10.307 0.000 0.000) 10.307 1.537 ( 1.619 0.000 0.000) 1.619 1.698 ( -4.091 0.000 0.000) 4.091 1.751 ( 6.950 0.000 0.000) 6.950 1.837 ( 1.370 0.000 0.000) 1.370 1.931 ( -0.529 0.000 0.000) 0.529 1.974 ( -2.284 0.000 0.000) 2.284 2.002 ( -1.126 0.000 0.000) 1.126 2.030 ( 2.248 0.000 0.000) 2.248 2.090 ( -3.401 0.000 0.000) 3.401 2.140 ( 4.847 0.000 0.000) 4.847 2.252 ( 6.674 0.000 0.000) 6.674 2.257 ( -1.572 0.000 0.000) 1.572 2.402 ( -0.937 0.000 0.000) 0.937 2.454 ( 7.444 0.000 0.000) 7.444 2.580 ( -1.421 0.000 0.000) 1.421 2.668 ( 2.365 0.000 0.000) 2.365 2.768 ( 3.735 0.000 0.000) 3.735 2.886 ( -5.480 0.000 0.000) 5.480 2.933 ( -7.136 0.000 0.000) 7.136 3.019 ( -1.668 0.000 0.000) 1.668 3.069 ( -6.999 0.000 0.000) 6.999 3.133 ( -4.708 0.000 0.000) 4.708 3.365 ( 0.387 0.000 0.000) 0.387 3.464 ( 4.205 0.000 0.000) 4.205 3.508 ( -0.744 0.000 0.000) 0.744 3.603 ( 3.558 0.000 0.000) 3.558 3.622 ( -2.762 0.000 0.000) 2.762 3.646 ( 3.428 0.000 0.000) 3.428 3.761 ( -0.280 0.000 0.000) 0.280 3.818 ( -6.643 0.000 0.000) 6.643 3.879 ( -3.186 0.000 0.000) 3.186 3.950 ( 2.137 0.000 0.000) 2.137 4.051 ( -3.541 0.000 0.000) 3.541 4.296 ( -9.376 0.000 0.000) 9.376 4.522 ( 4.865 0.000 0.000) 4.865 4.635 ( 3.620 0.000 0.000) 3.620 4.897 ( 4.439 0.000 0.000) 4.439 5.068 ( 2.990 0.000 0.000) 2.990 5.084 ( 1.512 0.000 0.000) 1.512 5.302 ( -0.435 0.000 0.000) 0.435 5.382 ( -0.972 0.000 0.000) 0.972 5.518 ( -6.754 0.000 0.000) 6.754 5.770 ( 2.593 0.000 0.000) 2.593 5.811 ( 0.194 0.000 0.000) 0.194 5.867 ( 2.903 0.000 0.000) 2.903 6.054 ( -0.406 0.000 0.000) 0.406 6.830 ( -0.333 0.000 0.000) 0.333 6.833 ( -0.608 0.000 0.000) 0.608 6.854 ( 0.372 0.000 0.000) 0.372 6.871 ( -0.154 0.000 0.000) 0.154 6.926 ( 0.634 0.000 0.000) 0.634 7.031 ( -1.652 0.000 0.000) 1.652 7.067 ( -1.220 0.000 0.000) 1.220 7.075 ( 0.098 0.000 0.000) 0.098 7.556 ( -0.250 0.000 0.000) 0.250 7.633 ( -4.070 0.000 0.000) 4.070 7.647 ( -2.147 0.000 0.000) 2.147 7.813 ( -2.218 0.000 0.000) 2.218 12.231 ( 0.113 0.000 0.000) 0.113 12.263 ( -0.957 0.000 0.000) 0.957 12.301 ( 1.715 0.000 0.000) 1.715 12.323 ( 2.043 0.000 0.000) 2.043 14.949 ( 2.027 0.000 0.000) 2.027 15.165 ( -0.877 0.000 0.000) 0.877 15.493 ( 1.237 0.000 0.000) 1.237 15.793 ( 0.494 0.000 0.000) 0.494 15.874 ( -0.654 0.000 0.000) 0.654 15.913 ( -0.290 0.000 0.000) 0.290 15.919 ( -0.235 0.000 0.000) 0.235 16.018 ( -8.332 0.000 0.000) 8.332 16.262 ( 3.011 0.000 0.000) 3.011 16.304 ( 0.343 0.000 0.000) 0.343 16.411 ( 5.539 0.000 0.000) 5.539 16.797 ( -1.722 0.000 0.000) 1.722 ======================= Grid point 2 (3/48) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 17.126 0.000 0.000) 17.126 0.811 ( 16.686 0.000 0.000) 16.686 1.031 ( -2.070 0.000 0.000) 2.070 1.084 ( -0.708 0.000 0.000) 0.708 1.250 ( 4.657 0.000 0.000) 4.657 1.428 ( 0.773 0.000 0.000) 0.773 1.451 ( 1.755 0.000 0.000) 1.755 1.475 ( 5.146 0.000 0.000) 5.146 1.583 ( 3.629 0.000 0.000) 3.629 1.643 ( -1.380 0.000 0.000) 1.380 1.644 ( 15.606 0.000 0.000) 15.606 1.675 ( 24.758 0.000 0.000) 24.758 1.773 ( -3.803 0.000 0.000) 3.803 1.851 ( -6.383 0.000 0.000) 6.383 1.865 ( -3.692 0.000 0.000) 3.692 1.872 ( 1.787 0.000 0.000) 1.787 2.030 ( 3.153 0.000 0.000) 3.153 2.088 ( 1.817 0.000 0.000) 1.817 2.181 ( 0.905 0.000 0.000) 0.905 2.199 ( 3.933 0.000 0.000) 3.933 2.291 ( 10.813 0.000 0.000) 10.813 2.396 ( 6.516 0.000 0.000) 6.516 2.411 ( 2.373 0.000 0.000) 2.373 2.514 ( -5.486 0.000 0.000) 5.486 2.548 ( 2.569 0.000 0.000) 2.569 2.704 ( 0.441 0.000 0.000) 0.441 2.757 ( -14.093 0.000 0.000) 14.093 2.757 ( -7.339 0.000 0.000) 7.339 2.889 ( 7.438 0.000 0.000) 7.438 2.959 ( -1.466 0.000 0.000) 1.466 2.980 ( -2.217 0.000 0.000) 2.217 3.017 ( -6.490 0.000 0.000) 6.490 3.374 ( 0.823 0.000 0.000) 0.823 3.494 ( -1.642 0.000 0.000) 1.642 3.502 ( 0.209 0.000 0.000) 0.209 3.565 ( -2.967 0.000 0.000) 2.967 3.672 ( 3.393 0.000 0.000) 3.393 3.677 ( -2.117 0.000 0.000) 2.117 3.696 ( -5.133 0.000 0.000) 5.133 3.750 ( -0.930 0.000 0.000) 0.930 3.816 ( 0.770 0.000 0.000) 0.770 3.965 ( -1.671 0.000 0.000) 1.671 4.048 ( 1.834 0.000 0.000) 1.834 4.145 ( -5.752 0.000 0.000) 5.752 4.599 ( 3.016 0.000 0.000) 3.016 4.660 ( -0.440 0.000 0.000) 0.440 5.014 ( 7.770 0.000 0.000) 7.770 5.122 ( 2.372 0.000 0.000) 2.372 5.133 ( 3.207 0.000 0.000) 3.207 5.292 ( -0.355 0.000 0.000) 0.355 5.352 ( -2.160 0.000 0.000) 2.160 5.362 ( -9.474 0.000 0.000) 9.474 5.801 ( 0.924 0.000 0.000) 0.924 5.814 ( 0.055 0.000 0.000) 0.055 5.943 ( 4.342 0.000 0.000) 4.342 6.041 ( -1.024 0.000 0.000) 1.024 6.822 ( -0.406 0.000 0.000) 0.406 6.822 ( -0.471 0.000 0.000) 0.471 6.861 ( 0.298 0.000 0.000) 0.298 6.868 ( -0.145 0.000 0.000) 0.145 6.943 ( 1.101 0.000 0.000) 1.101 6.998 ( -1.698 0.000 0.000) 1.698 7.043 ( -0.946 0.000 0.000) 0.946 7.069 ( -0.937 0.000 0.000) 0.937 7.553 ( -0.383 0.000 0.000) 0.383 7.562 ( -2.771 0.000 0.000) 2.771 7.618 ( -0.041 0.000 0.000) 0.041 7.747 ( -4.508 0.000 0.000) 4.508 12.233 ( 0.065 0.000 0.000) 0.065 12.247 ( -0.740 0.000 0.000) 0.740 12.339 ( 2.014 0.000 0.000) 2.014 12.357 ( 1.329 0.000 0.000) 1.329 15.003 ( 3.492 0.000 0.000) 3.492 15.134 ( -2.514 0.000 0.000) 2.514 15.543 ( 4.481 0.000 0.000) 4.481 15.807 ( 1.002 0.000 0.000) 1.002 15.841 ( -9.969 0.000 0.000) 9.969 15.856 ( -1.268 0.000 0.000) 1.268 15.909 ( -0.118 0.000 0.000) 0.118 15.914 ( -0.300 0.000 0.000) 0.300 16.306 ( 1.618 0.000 0.000) 1.618 16.316 ( 0.690 0.000 0.000) 0.690 16.535 ( 7.021 0.000 0.000) 7.021 16.747 ( -3.676 0.000 0.000) 3.676 ======================= Grid point 3 (4/48) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( -7.865 0.000 0.000) 7.865 0.952 ( 7.865 0.000 0.000) 7.865 1.029 ( -6.327 0.000 0.000) 6.327 1.029 ( 6.327 0.000 0.000) 6.327 1.359 ( -8.342 0.000 0.000) 8.342 1.359 ( 8.342 0.000 0.000) 8.342 1.454 ( -1.479 0.000 0.000) 1.479 1.454 ( 1.479 0.000 0.000) 1.479 1.644 ( -0.097 0.000 0.000) 0.097 1.644 ( 0.097 0.000 0.000) 0.097 1.734 ( -3.858 0.000 0.000) 3.858 1.734 ( 3.858 0.000 0.000) 3.858 1.831 ( -1.779 0.000 0.000) 1.779 1.831 ( 1.779 0.000 0.000) 1.779 1.948 ( -6.393 0.000 0.000) 6.393 1.948 ( 6.393 0.000 0.000) 6.393 2.081 ( -1.965 0.000 0.000) 1.965 2.081 ( 1.965 0.000 0.000) 1.965 2.271 ( -17.138 0.000 0.000) 17.138 2.271 ( 17.138 0.000 0.000) 17.138 2.416 ( -13.502 0.000 0.000) 13.502 2.416 ( 13.502 0.000 0.000) 13.502 2.450 ( -2.094 0.000 0.000) 2.094 2.450 ( 2.094 0.000 0.000) 2.094 2.556 ( -0.890 0.000 0.000) 0.890 2.556 ( 0.890 0.000 0.000) 0.890 2.672 ( -0.730 0.000 0.000) 0.730 2.672 ( 0.730 0.000 0.000) 0.730 2.951 ( -0.015 0.000 0.000) 0.015 2.951 ( 0.015 0.000 0.000) 0.015 2.968 ( -0.336 0.000 0.000) 0.336 2.968 ( 0.336 0.000 0.000) 0.336 3.420 ( -4.411 0.000 0.000) 4.411 3.420 ( 4.411 0.000 0.000) 4.411 3.520 ( -1.697 0.000 0.000) 1.697 3.520 ( 1.697 0.000 0.000) 1.697 3.646 ( -0.322 0.000 0.000) 0.322 3.646 ( 0.322 0.000 0.000) 0.322 3.723 ( -2.020 0.000 0.000) 2.020 3.723 ( 2.020 0.000 0.000) 2.020 3.889 ( -5.108 0.000 0.000) 5.108 3.889 ( 5.108 0.000 0.000) 5.108 4.083 ( -1.908 0.000 0.000) 1.908 4.083 ( 1.908 0.000 0.000) 1.908 4.639 ( -1.516 0.000 0.000) 1.516 4.639 ( 1.516 0.000 0.000) 1.516 5.158 ( -0.828 0.000 0.000) 0.828 5.158 ( 0.828 0.000 0.000) 0.828 5.179 ( -9.530 0.000 0.000) 9.530 5.179 ( 9.530 0.000 0.000) 9.530 5.307 ( -2.117 0.000 0.000) 2.117 5.307 ( 2.117 0.000 0.000) 2.117 5.812 ( -0.338 0.000 0.000) 0.338 5.812 ( 0.338 0.000 0.000) 0.338 6.009 ( -2.546 0.000 0.000) 2.546 6.009 ( 2.546 0.000 0.000) 2.546 6.818 ( -0.011 0.000 0.000) 0.011 6.818 ( 0.011 0.000 0.000) 0.011 6.865 ( -0.192 0.000 0.000) 0.192 6.865 ( 0.192 0.000 0.000) 0.192 6.967 ( -1.508 0.000 0.000) 1.508 6.967 ( 1.508 0.000 0.000) 1.508 7.045 ( -1.115 0.000 0.000) 1.115 7.045 ( 1.115 0.000 0.000) 1.115 7.540 ( -0.290 0.000 0.000) 0.290 7.540 ( 0.290 0.000 0.000) 0.290 7.661 ( -4.107 0.000 0.000) 4.107 7.661 ( 4.107 0.000 0.000) 4.107 12.236 ( -0.363 0.000 0.000) 0.363 12.236 ( 0.363 0.000 0.000) 0.363 12.365 ( -0.546 0.000 0.000) 0.546 12.365 ( 0.546 0.000 0.000) 0.546 15.073 ( -3.759 0.000 0.000) 3.759 15.073 ( 3.759 0.000 0.000) 3.759 15.665 ( -8.299 0.000 0.000) 8.299 15.665 ( 8.299 0.000 0.000) 8.299 15.830 ( -1.361 0.000 0.000) 1.361 15.830 ( 1.361 0.000 0.000) 1.361 15.909 ( -0.154 0.000 0.000) 0.154 15.909 ( 0.154 0.000 0.000) 0.154 16.323 ( -0.146 0.000 0.000) 0.146 16.323 ( 0.146 0.000 0.000) 0.146 16.658 ( -5.775 0.000 0.000) 5.775 16.658 ( 5.775 0.000 0.000) 5.775 ======================= Grid point 7 (5/48) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.301 ( 0.000 15.021 0.000) 15.021 0.494 ( 0.000 22.947 0.000) 22.947 0.910 ( 0.000 39.268 0.000) 39.268 1.034 ( 0.000 9.603 0.000) 9.603 1.055 ( 0.000 -8.429 0.000) 8.429 1.143 ( 0.000 -7.477 0.000) 7.477 1.145 ( 0.000 -6.523 0.000) 6.523 1.314 ( 0.000 14.877 0.000) 14.877 1.545 ( 0.000 7.994 0.000) 7.994 1.577 ( 0.000 4.718 0.000) 4.718 1.647 ( 0.000 9.080 0.000) 9.080 1.666 ( 0.000 0.029 0.000) 0.029 1.797 ( 0.000 -7.570 0.000) 7.570 1.911 ( 0.000 9.850 0.000) 9.850 1.978 ( 0.000 14.374 0.000) 14.374 2.100 ( 0.000 2.781 0.000) 2.781 2.123 ( 0.000 7.300 0.000) 7.300 2.164 ( 0.000 -1.301 0.000) 1.301 2.176 ( 0.000 6.881 0.000) 6.881 2.197 ( 0.000 -3.925 0.000) 3.925 2.230 ( 0.000 3.136 0.000) 3.136 2.291 ( 0.000 7.901 0.000) 7.901 2.402 ( 0.000 11.912 0.000) 11.912 2.564 ( 0.000 -1.332 0.000) 1.332 2.619 ( 0.000 -2.183 0.000) 2.183 2.718 ( 0.000 4.547 0.000) 4.547 2.849 ( 0.000 -8.042 0.000) 8.042 3.036 ( 0.000 -2.314 0.000) 2.314 3.089 ( 0.000 -3.108 0.000) 3.108 3.108 ( 0.000 6.140 0.000) 6.140 3.165 ( 0.000 9.306 0.000) 9.306 3.259 ( 0.000 7.177 0.000) 7.177 3.356 ( 0.000 0.283 0.000) 0.283 3.434 ( 0.000 3.684 0.000) 3.684 3.603 ( 0.000 0.714 0.000) 0.714 3.688 ( 0.000 14.646 0.000) 14.646 3.692 ( 0.000 9.509 0.000) 9.509 3.784 ( 0.000 -0.826 0.000) 0.826 3.864 ( 0.000 -2.782 0.000) 2.782 3.867 ( 0.000 8.327 0.000) 8.327 3.894 ( 0.000 -0.424 0.000) 0.424 4.032 ( 0.000 -4.961 0.000) 4.961 4.162 ( 0.000 -6.272 0.000) 6.272 4.462 ( 0.000 -3.928 0.000) 3.928 4.467 ( 0.000 0.923 0.000) 0.923 4.610 ( 0.000 -4.053 0.000) 4.053 4.613 ( 0.000 4.076 0.000) 4.076 4.796 ( 0.000 -4.419 0.000) 4.419 5.198 ( 0.000 10.187 0.000) 10.187 5.244 ( 0.000 6.155 0.000) 6.155 5.340 ( 0.000 2.148 0.000) 2.148 5.434 ( 0.000 3.597 0.000) 3.597 5.710 ( 0.000 -1.499 0.000) 1.499 5.787 ( 0.000 -2.055 0.000) 2.055 5.841 ( 0.000 0.122 0.000) 0.122 6.017 ( 0.000 -3.292 0.000) 3.292 6.894 ( 0.000 -2.170 0.000) 2.170 6.909 ( 0.000 3.781 0.000) 3.781 6.925 ( 0.000 6.959 0.000) 6.959 6.942 ( 0.000 5.972 0.000) 5.972 7.022 ( 0.000 0.383 0.000) 0.383 7.025 ( 0.000 5.512 0.000) 5.512 7.042 ( 0.000 -0.789 0.000) 0.789 7.089 ( 0.000 2.175 0.000) 2.175 7.514 ( 0.000 -3.529 0.000) 3.529 7.529 ( 0.000 -2.729 0.000) 2.729 7.640 ( 0.000 -2.871 0.000) 2.871 7.646 ( 0.000 -2.981 0.000) 2.981 12.194 ( 0.000 -2.078 0.000) 2.078 12.248 ( 0.000 -2.783 0.000) 2.783 12.256 ( 0.000 -2.507 0.000) 2.507 12.263 ( 0.000 -2.777 0.000) 2.777 14.921 ( 0.000 -0.687 0.000) 0.687 15.148 ( 0.000 -2.093 0.000) 2.093 15.409 ( 0.000 -6.158 0.000) 6.158 15.617 ( 0.000 -12.823 0.000) 12.823 15.840 ( 0.000 -0.752 0.000) 0.752 15.928 ( 0.000 3.448 0.000) 3.448 16.001 ( 0.000 7.102 0.000) 7.102 16.075 ( 0.000 -3.864 0.000) 3.864 16.291 ( 0.000 -5.178 0.000) 5.178 16.298 ( 0.000 -0.240 0.000) 0.240 16.374 ( 0.000 10.464 0.000) 10.464 16.905 ( 0.000 0.965 0.000) 0.965 ======================= Grid point 8 (6/48) ======================= q-point: ( 0.17 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( 13.947 9.364 0.000) 16.799 0.661 ( 15.053 15.707 0.000) 21.756 0.992 ( -2.442 -3.669 0.000) 4.408 1.064 ( 4.050 -1.801 0.000) 4.433 1.198 ( 17.131 14.771 0.000) 22.620 1.285 ( 15.971 0.695 0.000) 15.986 1.292 ( 0.929 13.228 0.000) 13.261 1.340 ( 12.677 0.621 0.000) 12.692 1.570 ( -1.701 7.344 0.000) 7.538 1.572 ( 2.434 7.381 0.000) 7.772 1.592 ( 1.516 4.178 0.000) 4.445 1.760 ( 4.261 1.536 0.000) 4.529 1.812 ( 2.105 -5.266 0.000) 5.671 1.943 ( -3.747 13.281 0.000) 13.800 1.949 ( 2.559 9.163 0.000) 9.513 1.992 ( -7.987 1.937 0.000) 8.218 2.103 ( 0.444 8.348 0.000) 8.360 2.183 ( -1.051 5.065 0.000) 5.173 2.193 ( -0.451 -2.703 0.000) 2.741 2.222 ( 5.538 3.390 0.000) 6.493 2.250 ( 6.247 3.871 0.000) 7.349 2.284 ( -3.016 13.442 0.000) 13.776 2.461 ( 2.609 4.261 0.000) 4.996 2.556 ( -1.077 -1.272 0.000) 1.667 2.642 ( 0.797 4.382 0.000) 4.454 2.708 ( 2.334 5.876 0.000) 6.323 2.815 ( -2.483 -6.720 0.000) 7.164 2.961 ( -8.140 14.983 0.000) 17.052 2.966 ( -5.980 1.051 0.000) 6.072 3.035 ( -6.213 -1.236 0.000) 6.335 3.102 ( -0.421 5.383 0.000) 5.400 3.197 ( -5.889 5.064 0.000) 7.767 3.362 ( 0.490 0.346 0.000) 0.600 3.461 ( 1.619 1.236 0.000) 2.037 3.634 ( 2.871 1.104 0.000) 3.076 3.693 ( -0.026 13.222 0.000) 13.222 3.723 ( 2.734 8.430 0.000) 8.862 3.742 ( -2.545 3.188 0.000) 4.079 3.836 ( -2.933 7.454 0.000) 8.011 3.861 ( -2.929 -0.553 0.000) 2.980 3.918 ( 1.512 -2.293 0.000) 2.747 3.971 ( -8.772 9.124 0.000) 12.657 4.002 ( -2.013 -2.087 0.000) 2.900 4.252 ( -9.100 0.104 0.000) 9.101 4.498 ( 2.643 -1.234 0.000) 2.917 4.547 ( 2.096 -6.128 0.000) 6.477 4.815 ( 2.117 -5.690 0.000) 6.071 5.080 ( 12.435 -13.608 0.000) 18.434 5.205 ( -2.346 5.915 0.000) 6.363 5.227 ( 2.968 10.638 0.000) 11.045 5.428 ( 4.942 0.744 0.000) 4.997 5.434 ( -0.182 4.287 0.000) 4.290 5.738 ( 2.859 -2.203 0.000) 3.610 5.789 ( 0.183 -2.075 0.000) 2.083 5.848 ( 0.852 -0.735 0.000) 1.125 6.009 ( -0.786 -3.642 0.000) 3.726 6.890 ( 0.082 -0.766 0.000) 0.770 6.905 ( -0.303 3.477 0.000) 3.490 6.943 ( 1.059 5.573 0.000) 5.673 6.947 ( 0.320 6.937 0.000) 6.944 6.969 ( -2.686 6.064 0.000) 6.632 7.010 ( -1.211 -0.175 0.000) 1.224 7.059 ( 0.015 0.285 0.000) 0.286 7.071 ( -1.732 2.249 0.000) 2.839 7.521 ( -0.690 -3.100 0.000) 3.176 7.582 ( -0.474 -7.091 0.000) 7.106 7.615 ( -2.258 -2.921 0.000) 3.692 7.615 ( 0.742 -6.201 0.000) 6.246 12.203 ( 0.428 -2.304 0.000) 2.343 12.232 ( -0.891 -2.675 0.000) 2.820 12.272 ( 1.711 -2.529 0.000) 3.053 12.290 ( 1.982 -2.885 0.000) 3.500 14.939 ( 1.851 -0.837 0.000) 2.031 15.139 ( -0.959 -2.187 0.000) 2.388 15.411 ( 0.332 -6.484 0.000) 6.493 15.604 ( -1.654 -12.756 0.000) 12.863 15.890 ( 3.166 -1.762 0.000) 3.624 15.930 ( 0.180 2.886 0.000) 2.892 16.000 ( 0.045 8.181 0.000) 8.181 16.080 ( 0.260 -1.261 0.000) 1.288 16.261 ( -0.736 -4.183 0.000) 4.247 16.346 ( -2.686 8.722 0.000) 9.126 16.383 ( 6.120 -1.614 0.000) 6.330 16.827 ( -5.637 2.118 0.000) 6.022 ======================= Grid point 9 (7/48) ======================= q-point: ( 0.33 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 13.296 3.564 0.000) 13.765 0.945 ( 5.272 4.746 0.000) 7.094 0.979 ( 8.664 2.778 0.000) 9.098 1.155 ( 4.995 -5.081 0.000) 7.125 1.259 ( -2.176 11.578 0.000) 11.781 1.297 ( 0.592 -7.267 0.000) 7.291 1.547 ( 5.893 -0.716 0.000) 5.937 1.572 ( 0.465 1.604 0.000) 1.671 1.574 ( 0.397 6.692 0.000) 6.704 1.678 ( 6.611 0.759 0.000) 6.654 1.713 ( 8.669 8.757 0.000) 12.323 1.822 ( -8.001 2.583 0.000) 8.408 1.846 ( 6.601 6.821 0.000) 9.493 1.878 ( 3.004 1.337 0.000) 3.288 1.943 ( -2.090 5.804 0.000) 6.169 1.970 ( 12.306 17.826 0.000) 21.661 2.142 ( -3.307 -2.013 0.000) 3.871 2.162 ( 3.771 10.286 0.000) 10.956 2.208 ( 3.621 2.761 0.000) 4.553 2.282 ( 2.707 10.534 0.000) 10.876 2.334 ( 5.041 2.220 0.000) 5.508 2.405 ( 10.074 4.171 0.000) 10.903 2.436 ( -2.123 4.805 0.000) 5.253 2.508 ( -4.006 0.509 0.000) 4.038 2.689 ( 2.607 8.481 0.000) 8.873 2.761 ( -7.509 0.551 0.000) 7.529 2.784 ( 2.571 6.566 0.000) 7.052 2.865 ( -2.130 -2.304 0.000) 3.138 2.883 ( -7.287 5.326 0.000) 9.026 2.915 ( -0.822 4.152 0.000) 4.233 3.083 ( -3.466 4.814 0.000) 5.932 3.092 ( -0.473 6.708 0.000) 6.725 3.364 ( -0.165 -0.445 0.000) 0.475 3.457 ( -2.654 -2.241 0.000) 3.474 3.663 ( -2.987 3.992 0.000) 4.986 3.679 ( -3.791 2.018 0.000) 4.295 3.690 ( 2.230 7.096 0.000) 7.438 3.749 ( 1.574 4.162 0.000) 4.450 3.759 ( -3.631 11.559 0.000) 12.115 3.852 ( -3.135 3.530 0.000) 4.721 3.857 ( 2.505 9.169 0.000) 9.505 3.961 ( -0.015 2.732 0.000) 2.732 3.991 ( 1.003 -3.717 0.000) 3.850 4.105 ( -6.352 -0.437 0.000) 6.367 4.542 ( 1.729 -3.866 0.000) 4.235 4.568 ( 0.196 -6.592 0.000) 6.595 4.874 ( 4.093 -8.178 0.000) 9.145 5.080 ( -5.862 -10.206 0.000) 11.770 5.278 ( 6.072 6.703 0.000) 9.044 5.302 ( 4.647 11.105 0.000) 12.038 5.420 ( -1.446 5.719 0.000) 5.899 5.454 ( -1.631 5.646 0.000) 5.876 5.781 ( 1.123 -1.742 0.000) 2.072 5.792 ( 0.094 -2.068 0.000) 2.070 5.890 ( 3.477 -4.011 0.000) 5.308 5.988 ( -1.458 -4.424 0.000) 4.658 6.894 ( 0.053 0.758 0.000) 0.759 6.900 ( -0.286 3.229 0.000) 3.242 6.940 ( -0.424 6.095 0.000) 6.110 6.948 ( -0.282 8.132 0.000) 8.137 6.957 ( 0.475 4.316 0.000) 4.342 6.987 ( -0.970 -1.158 0.000) 1.511 7.036 ( -1.616 2.095 0.000) 2.646 7.048 ( -1.040 -0.310 0.000) 1.085 7.510 ( -0.395 -3.779 0.000) 3.800 7.523 ( -2.625 -3.603 0.000) 4.458 7.577 ( -1.079 -3.418 0.000) 3.585 7.629 ( -1.201 -8.331 0.000) 8.417 12.206 ( 0.062 -2.263 0.000) 2.264 12.218 ( -0.644 -2.507 0.000) 2.588 12.310 ( 1.892 -2.653 0.000) 3.258 12.324 ( 1.331 -2.959 0.000) 3.244 14.987 ( 3.184 -1.259 0.000) 3.424 15.108 ( -2.401 -2.201 0.000) 3.257 15.431 ( 2.017 -7.787 0.000) 8.044 15.555 ( -3.375 -12.112 0.000) 12.573 15.926 ( 0.922 0.521 0.000) 1.059 15.934 ( 0.130 1.935 0.000) 1.939 16.009 ( 1.045 10.676 0.000) 10.727 16.072 ( -1.273 6.102 0.000) 6.233 16.257 ( 0.229 -5.046 0.000) 5.051 16.295 ( -2.249 2.116 0.000) 3.088 16.510 ( 6.946 -1.533 0.000) 7.114 16.730 ( -4.873 -0.339 0.000) 4.885 ======================= Grid point 10 (8/48) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( -4.933 -0.962 0.000) 5.025 0.908 ( 4.933 -0.962 0.000) 5.025 1.182 ( -6.574 7.737 0.000) 10.152 1.182 ( 6.574 7.737 0.000) 10.152 1.258 ( -4.349 -3.192 0.000) 5.394 1.258 ( 4.349 -3.192 0.000) 5.394 1.565 ( -0.350 4.597 0.000) 4.610 1.565 ( 0.350 4.597 0.000) 4.610 1.657 ( -6.550 -1.183 0.000) 6.656 1.657 ( 6.550 -1.183 0.000) 6.656 1.742 ( -1.911 3.360 0.000) 3.866 1.742 ( 1.911 3.360 0.000) 3.866 1.909 ( -0.956 6.243 0.000) 6.316 1.909 ( 0.956 6.243 0.000) 6.316 2.001 ( -7.178 4.268 0.000) 8.351 2.001 ( 7.178 4.268 0.000) 8.351 2.213 ( -1.058 7.003 0.000) 7.083 2.213 ( 1.058 7.003 0.000) 7.083 2.320 ( -6.880 6.481 0.000) 9.452 2.320 ( 6.880 6.481 0.000) 9.452 2.425 ( -5.730 1.488 0.000) 5.920 2.425 ( 5.730 1.488 0.000) 5.920 2.485 ( -15.229 5.116 0.000) 16.065 2.485 ( 15.229 5.116 0.000) 16.065 2.625 ( -10.306 7.782 0.000) 12.914 2.625 ( 10.306 7.782 0.000) 12.914 2.805 ( -1.952 7.771 0.000) 8.012 2.805 ( 1.952 7.771 0.000) 8.012 2.884 ( -1.398 -1.800 0.000) 2.279 2.884 ( 1.398 -1.800 0.000) 2.279 3.086 ( -0.646 6.886 0.000) 6.916 3.086 ( 0.646 6.886 0.000) 6.916 3.384 ( -3.243 -2.578 0.000) 4.142 3.384 ( 3.243 -2.578 0.000) 4.142 3.636 ( -0.469 1.452 0.000) 1.526 3.636 ( 0.469 1.452 0.000) 1.526 3.717 ( -1.281 12.962 0.000) 13.025 3.717 ( 1.281 12.962 0.000) 13.025 3.799 ( -2.861 1.266 0.000) 3.128 3.799 ( 2.861 1.266 0.000) 3.128 3.917 ( -3.710 8.324 0.000) 9.113 3.917 ( 3.710 8.324 0.000) 9.113 4.027 ( -2.503 -3.722 0.000) 4.485 4.027 ( 2.503 -3.722 0.000) 4.485 4.563 ( -0.635 -5.520 0.000) 5.557 4.563 ( 0.635 -5.520 0.000) 5.557 4.966 ( -5.658 -9.810 0.000) 11.325 4.966 ( 5.658 -9.810 0.000) 11.325 5.368 ( -2.858 8.088 0.000) 8.578 5.368 ( 2.858 8.088 0.000) 8.578 5.394 ( -3.531 8.562 0.000) 9.261 5.394 ( 3.531 8.562 0.000) 9.261 5.791 ( -0.201 -1.881 0.000) 1.892 5.791 ( 0.201 -1.881 0.000) 1.892 5.951 ( -2.646 -4.925 0.000) 5.590 5.951 ( 2.646 -4.925 0.000) 5.590 6.894 ( -0.175 2.765 0.000) 2.770 6.894 ( 0.175 2.765 0.000) 2.770 6.941 ( -0.268 6.757 0.000) 6.762 6.941 ( 0.268 6.757 0.000) 6.762 6.969 ( -0.943 1.257 0.000) 1.571 6.969 ( 0.943 1.257 0.000) 1.571 7.027 ( -0.745 0.529 0.000) 0.914 7.027 ( 0.745 0.529 0.000) 0.914 7.502 ( -0.150 -3.529 0.000) 3.532 7.502 ( 0.150 -3.529 0.000) 3.532 7.590 ( -2.137 -5.571 0.000) 5.967 7.590 ( 2.137 -5.571 0.000) 5.967 12.209 ( -0.285 -2.341 0.000) 2.358 12.209 ( 0.285 -2.341 0.000) 2.358 12.333 ( -0.440 -2.867 0.000) 2.900 12.333 ( 0.440 -2.867 0.000) 2.900 15.052 ( -3.438 -1.819 0.000) 3.889 15.052 ( 3.438 -1.819 0.000) 3.889 15.486 ( -3.628 -10.129 0.000) 10.760 15.486 ( 3.628 -10.129 0.000) 10.760 15.934 ( -0.097 1.611 0.000) 1.614 15.934 ( 0.097 1.611 0.000) 1.614 16.038 ( -1.976 11.248 0.000) 11.420 16.038 ( 1.976 11.248 0.000) 11.420 16.267 ( -0.837 -3.876 0.000) 3.965 16.267 ( 0.837 -3.876 0.000) 3.965 16.632 ( -5.837 -1.494 0.000) 6.025 16.632 ( 5.837 -1.494 0.000) 6.025 ======================= Grid point 14 (9/48) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( 0.000 12.639 0.000) 12.639 0.923 ( 0.000 -0.793 0.000) 0.793 0.970 ( 0.000 18.500 0.000) 18.500 0.979 ( 0.000 -6.462 0.000) 6.462 1.030 ( 0.000 -3.509 0.000) 3.509 1.307 ( 0.000 14.966 0.000) 14.966 1.614 ( 0.000 10.445 0.000) 10.445 1.614 ( 0.000 21.626 0.000) 21.626 1.658 ( 0.000 0.784 0.000) 0.784 1.662 ( 0.000 -1.355 0.000) 1.355 1.686 ( 0.000 5.460 0.000) 5.460 1.699 ( 0.000 5.820 0.000) 5.820 1.815 ( 0.000 6.313 0.000) 6.313 2.055 ( 0.000 -6.658 0.000) 6.658 2.108 ( 0.000 -3.914 0.000) 3.914 2.125 ( 0.000 6.745 0.000) 6.745 2.148 ( 0.000 2.634 0.000) 2.634 2.232 ( 0.000 7.183 0.000) 7.183 2.252 ( 0.000 3.129 0.000) 3.129 2.329 ( 0.000 2.104 0.000) 2.104 2.355 ( 0.000 1.401 0.000) 1.401 2.362 ( 0.000 9.463 0.000) 9.463 2.528 ( 0.000 -7.879 0.000) 7.879 2.593 ( 0.000 0.832 0.000) 0.832 2.719 ( 0.000 3.052 0.000) 3.052 2.760 ( 0.000 16.707 0.000) 16.707 2.847 ( 0.000 7.001 0.000) 7.001 2.936 ( 0.000 -4.171 0.000) 4.171 3.046 ( 0.000 -1.316 0.000) 1.316 3.217 ( 0.000 3.302 0.000) 3.302 3.277 ( 0.000 0.922 0.000) 0.922 3.443 ( 0.000 8.905 0.000) 8.905 3.470 ( 0.000 9.705 0.000) 9.705 3.510 ( 0.000 2.719 0.000) 2.719 3.623 ( 0.000 -0.127 0.000) 0.127 3.711 ( 0.000 -5.928 0.000) 5.928 3.730 ( 0.000 -4.766 0.000) 4.766 3.799 ( 0.000 -2.738 0.000) 2.738 3.853 ( 0.000 -2.292 0.000) 2.292 3.981 ( 0.000 -6.768 0.000) 6.768 4.087 ( 0.000 17.815 0.000) 17.815 4.108 ( 0.000 8.868 0.000) 8.868 4.179 ( 0.000 16.653 0.000) 16.653 4.372 ( 0.000 -4.262 0.000) 4.262 4.522 ( 0.000 5.015 0.000) 5.015 4.573 ( 0.000 2.481 0.000) 2.481 4.698 ( 0.000 -4.069 0.000) 4.069 4.714 ( 0.000 5.096 0.000) 5.096 5.366 ( 0.000 0.279 0.000) 0.279 5.387 ( 0.000 5.633 0.000) 5.633 5.437 ( 0.000 11.011 0.000) 11.011 5.510 ( 0.000 2.755 0.000) 2.755 5.679 ( 0.000 -0.655 0.000) 0.655 5.729 ( 0.000 -3.004 0.000) 3.004 5.845 ( 0.000 -0.135 0.000) 0.135 5.940 ( 0.000 -3.603 0.000) 3.603 6.839 ( 0.000 -2.573 0.000) 2.573 6.907 ( 0.000 -3.684 0.000) 3.684 6.920 ( 0.000 -2.188 0.000) 2.188 6.937 ( 0.000 -3.870 0.000) 3.870 7.166 ( 0.000 6.728 0.000) 6.728 7.169 ( 0.000 9.273 0.000) 9.273 7.213 ( 0.000 10.826 0.000) 10.826 7.226 ( 0.000 9.278 0.000) 9.278 7.432 ( 0.000 -3.237 0.000) 3.237 7.459 ( 0.000 -3.296 0.000) 3.296 7.560 ( 0.000 -4.226 0.000) 4.226 7.566 ( 0.000 -4.022 0.000) 4.022 12.142 ( 0.000 -2.395 0.000) 2.395 12.175 ( 0.000 -3.540 0.000) 3.540 12.189 ( 0.000 -3.440 0.000) 3.440 12.189 ( 0.000 -3.731 0.000) 3.731 14.911 ( 0.000 0.151 0.000) 0.151 15.097 ( 0.000 -2.299 0.000) 2.299 15.256 ( 0.000 -7.464 0.000) 7.464 15.327 ( 0.000 -13.317 0.000) 13.317 15.824 ( 0.000 -0.457 0.000) 0.457 15.975 ( 0.000 -5.039 0.000) 5.039 15.980 ( 0.000 0.991 0.000) 0.991 16.127 ( 0.000 -2.180 0.000) 2.180 16.206 ( 0.000 3.817 0.000) 3.817 16.316 ( 0.000 2.033 0.000) 2.033 16.601 ( 0.000 10.096 0.000) 10.096 16.920 ( 0.000 0.014 0.000) 0.014 ======================= Grid point 15 (10/48) ======================= q-point: ( 0.17 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 7.694 10.165 0.000) 12.748 0.918 ( 0.437 -0.747 0.000) 0.866 0.990 ( 1.985 -4.430 0.000) 4.855 1.027 ( 7.056 15.795 0.000) 17.299 1.097 ( 3.955 -4.466 0.000) 5.965 1.419 ( 8.150 8.017 0.000) 11.433 1.549 ( -3.436 7.649 0.000) 8.385 1.632 ( -0.156 7.190 0.000) 7.191 1.672 ( 0.176 3.725 0.000) 3.730 1.702 ( 5.052 -3.565 0.000) 6.183 1.702 ( 1.594 5.848 0.000) 6.061 1.832 ( 11.638 16.752 0.000) 20.398 1.863 ( 4.532 6.296 0.000) 7.758 2.006 ( -2.267 -4.681 0.000) 5.201 2.058 ( -6.826 3.511 0.000) 7.676 2.070 ( -0.658 0.846 0.000) 1.072 2.239 ( 5.003 2.164 0.000) 5.451 2.248 ( -0.982 4.439 0.000) 4.547 2.299 ( 7.331 5.823 0.000) 9.362 2.333 ( 0.981 8.967 0.000) 9.020 2.374 ( 1.993 -1.190 0.000) 2.321 2.422 ( 5.553 7.730 0.000) 9.518 2.536 ( 1.154 -4.287 0.000) 4.439 2.663 ( 5.220 4.525 0.000) 6.908 2.703 ( -1.107 1.757 0.000) 2.077 2.740 ( -0.650 11.826 0.000) 11.844 2.886 ( 3.284 9.439 0.000) 9.994 2.911 ( -2.646 -2.194 0.000) 3.437 3.034 ( -1.291 -0.451 0.000) 1.368 3.210 ( -6.264 4.857 0.000) 7.926 3.213 ( -0.193 3.721 0.000) 3.726 3.311 ( -10.093 8.032 0.000) 12.899 3.425 ( -2.323 5.332 0.000) 5.816 3.491 ( -2.523 0.776 0.000) 2.640 3.627 ( 0.799 -2.063 0.000) 2.213 3.705 ( -0.916 -3.355 0.000) 3.478 3.745 ( -0.976 -2.481 0.000) 2.667 3.834 ( 1.579 -3.917 0.000) 4.223 3.837 ( -1.198 -2.945 0.000) 3.179 3.926 ( -5.702 -6.502 0.000) 8.648 4.089 ( -0.245 11.625 0.000) 11.628 4.094 ( 1.110 18.096 0.000) 18.130 4.203 ( 1.691 17.269 0.000) 17.351 4.349 ( -2.236 -1.012 0.000) 2.455 4.513 ( -2.197 7.727 0.000) 8.034 4.514 ( -0.686 3.772 0.000) 3.834 4.693 ( -0.189 -5.062 0.000) 5.066 4.839 ( 6.088 -5.670 0.000) 8.320 5.397 ( 3.350 7.893 0.000) 8.575 5.448 ( 5.305 0.746 0.000) 5.357 5.468 ( 2.993 10.892 0.000) 11.296 5.525 ( 1.454 3.437 0.000) 3.732 5.684 ( 1.050 -2.223 0.000) 2.458 5.729 ( 0.016 -3.240 0.000) 3.240 5.839 ( -0.795 -0.421 0.000) 0.900 5.925 ( -1.645 -3.883 0.000) 4.217 6.843 ( 0.391 -2.505 0.000) 2.536 6.899 ( -0.642 -2.752 0.000) 2.826 6.924 ( 0.193 -3.227 0.000) 3.233 6.940 ( 0.099 -4.006 0.000) 4.007 7.127 ( -2.058 8.117 0.000) 8.374 7.184 ( -2.216 9.673 0.000) 9.923 7.185 ( 0.046 7.531 0.000) 7.531 7.229 ( -0.439 10.246 0.000) 10.255 7.439 ( 0.161 -4.447 0.000) 4.450 7.443 ( -1.445 -3.548 0.000) 3.831 7.529 ( -2.918 -3.563 0.000) 4.605 7.535 ( -2.260 -4.097 0.000) 4.679 12.148 ( 0.389 -2.443 0.000) 2.474 12.165 ( -0.554 -3.174 0.000) 3.222 12.204 ( 1.544 -3.554 0.000) 3.875 12.212 ( 1.724 -4.048 0.000) 4.400 14.925 ( 1.408 -0.079 0.000) 1.410 15.087 ( -1.081 -2.327 0.000) 2.566 15.255 ( -0.028 -7.499 0.000) 7.499 15.323 ( -0.572 -12.864 0.000) 12.877 15.855 ( 2.830 -1.229 0.000) 3.086 15.969 ( -0.907 0.578 0.000) 1.076 15.993 ( 1.753 -5.219 0.000) 5.506 16.120 ( -0.968 -4.557 0.000) 4.659 16.214 ( 1.654 7.152 0.000) 7.340 16.380 ( 5.695 1.272 0.000) 5.835 16.563 ( -3.867 10.179 0.000) 10.889 16.864 ( -5.282 0.917 0.000) 5.361 ======================= Grid point 16 (11/48) ======================= q-point: ( 0.33 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 6.925 5.198 0.000) 8.659 0.930 ( 0.440 0.207 0.000) 0.486 1.052 ( 3.987 -4.438 0.000) 5.966 1.138 ( 0.517 -5.041 0.000) 5.068 1.222 ( 12.062 10.982 0.000) 16.313 1.466 ( -0.804 7.419 0.000) 7.462 1.580 ( 3.889 3.900 0.000) 5.508 1.628 ( -0.202 3.639 0.000) 3.644 1.667 ( -0.562 2.777 0.000) 2.834 1.747 ( 3.233 5.488 0.000) 6.369 1.756 ( -0.847 -2.229 0.000) 2.385 1.891 ( -3.564 2.453 0.000) 4.327 1.928 ( 0.870 0.684 0.000) 1.107 1.944 ( -3.049 0.666 0.000) 3.121 2.090 ( 2.859 4.816 0.000) 5.601 2.131 ( 7.012 4.870 0.000) 8.538 2.219 ( 0.456 0.186 0.000) 0.493 2.310 ( 2.895 4.884 0.000) 5.677 2.402 ( 3.096 6.330 0.000) 7.047 2.424 ( 1.960 0.991 0.000) 2.196 2.427 ( 8.448 13.599 0.000) 16.009 2.524 ( 4.406 9.455 0.000) 10.431 2.611 ( 7.816 6.100 0.000) 9.915 2.663 ( -3.042 12.898 0.000) 13.252 2.720 ( 3.858 -3.418 0.000) 5.154 2.801 ( 3.532 3.004 0.000) 4.636 2.846 ( -4.159 4.350 0.000) 6.019 2.954 ( 3.502 8.251 0.000) 8.963 3.004 ( -1.236 2.795 0.000) 3.056 3.092 ( -10.932 10.416 0.000) 15.100 3.154 ( -0.999 1.304 0.000) 1.642 3.211 ( -0.336 3.000 0.000) 3.019 3.386 ( -2.105 2.767 0.000) 3.476 3.420 ( -4.400 -0.412 0.000) 4.420 3.649 ( 0.052 -3.772 0.000) 3.772 3.682 ( 0.579 0.159 0.000) 0.601 3.688 ( -3.815 -0.939 0.000) 3.929 3.797 ( -4.694 -4.343 0.000) 6.396 3.824 ( -0.502 -5.391 0.000) 5.414 3.849 ( -1.832 -6.322 0.000) 6.582 4.112 ( 2.024 13.694 0.000) 13.843 4.123 ( 1.613 17.246 0.000) 17.321 4.226 ( 1.077 18.350 0.000) 18.381 4.303 ( -2.463 7.252 0.000) 7.659 4.491 ( -0.588 4.545 0.000) 4.583 4.501 ( -0.721 1.560 0.000) 1.719 4.707 ( 2.001 -6.814 0.000) 7.102 4.860 ( -3.243 -7.659 0.000) 8.317 5.476 ( 4.451 10.102 0.000) 11.039 5.533 ( 3.252 9.915 0.000) 10.435 5.543 ( 3.920 1.965 0.000) 4.385 5.552 ( 1.063 5.477 0.000) 5.579 5.722 ( 2.424 -4.032 0.000) 4.705 5.730 ( 0.223 -3.544 0.000) 3.551 5.817 ( -1.156 -2.013 0.000) 2.322 5.882 ( -2.777 -4.863 0.000) 5.600 6.854 ( 0.791 -2.529 0.000) 2.650 6.885 ( -0.761 -2.476 0.000) 2.590 6.924 ( -0.168 -3.600 0.000) 3.604 6.935 ( -0.574 -3.959 0.000) 4.000 7.100 ( -0.597 7.450 0.000) 7.474 7.141 ( -2.188 8.664 0.000) 8.936 7.178 ( -0.458 7.463 0.000) 7.477 7.207 ( -1.731 9.530 0.000) 9.686 7.419 ( -0.898 -3.694 0.000) 3.802 7.421 ( -1.412 -4.465 0.000) 4.683 7.494 ( -1.673 -3.781 0.000) 4.134 7.495 ( -0.886 -3.755 0.000) 3.858 12.152 ( 0.096 -2.320 0.000) 2.322 12.157 ( -0.284 -2.682 0.000) 2.697 12.236 ( 1.553 -3.911 0.000) 4.208 12.243 ( 1.277 -4.318 0.000) 4.503 14.962 ( 2.403 -0.720 0.000) 2.509 15.056 ( -2.107 -2.175 0.000) 3.028 15.260 ( 0.610 -7.952 0.000) 7.975 15.305 ( -1.301 -11.277 0.000) 11.352 15.910 ( 2.521 -1.625 0.000) 2.999 15.955 ( -0.594 -0.145 0.000) 0.612 16.030 ( 1.919 -5.633 0.000) 5.951 16.095 ( -1.543 -5.956 0.000) 6.153 16.270 ( 4.086 9.527 0.000) 10.367 16.469 ( -5.711 10.377 0.000) 11.845 16.501 ( 6.741 0.683 0.000) 6.776 16.748 ( -6.531 1.300 0.000) 6.659 ======================= Grid point 17 (12/48) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( -1.766 1.669 0.000) 2.430 0.922 ( 1.766 1.669 0.000) 2.430 1.118 ( -2.564 -5.301 0.000) 5.889 1.118 ( 2.564 -5.301 0.000) 5.889 1.415 ( -6.701 9.129 0.000) 11.325 1.415 ( 6.701 9.129 0.000) 11.325 1.624 ( -0.571 2.848 0.000) 2.904 1.624 ( 0.571 2.848 0.000) 2.904 1.686 ( -4.088 2.699 0.000) 4.898 1.686 ( 4.088 2.699 0.000) 4.898 1.814 ( -3.721 3.685 0.000) 5.236 1.814 ( 3.721 3.685 0.000) 5.236 1.926 ( -0.084 -2.715 0.000) 2.716 1.926 ( 0.084 -2.715 0.000) 2.716 2.140 ( -1.948 2.909 0.000) 3.501 2.140 ( 1.948 2.909 0.000) 3.501 2.295 ( -4.346 4.868 0.000) 6.526 2.295 ( 4.346 4.868 0.000) 6.526 2.426 ( -0.402 1.581 0.000) 1.631 2.426 ( 0.402 1.581 0.000) 1.631 2.588 ( -2.010 11.739 0.000) 11.909 2.588 ( 2.010 11.739 0.000) 11.909 2.655 ( -7.857 8.151 0.000) 11.322 2.655 ( 7.857 8.151 0.000) 11.322 2.806 ( -3.275 1.396 0.000) 3.561 2.806 ( 3.275 1.396 0.000) 3.561 2.864 ( -10.255 9.892 0.000) 14.248 2.864 ( 10.255 9.892 0.000) 14.248 2.998 ( -0.392 6.167 0.000) 6.179 2.998 ( 0.392 6.167 0.000) 6.179 3.189 ( -2.292 1.269 0.000) 2.620 3.189 ( 2.292 1.269 0.000) 2.620 3.361 ( -0.685 1.873 0.000) 1.994 3.361 ( 0.685 1.873 0.000) 1.994 3.644 ( -0.692 -0.606 0.000) 0.920 3.644 ( 0.692 -0.606 0.000) 0.920 3.727 ( -2.918 -3.657 0.000) 4.679 3.727 ( 2.918 -3.657 0.000) 4.679 3.821 ( -0.705 -6.213 0.000) 6.253 3.821 ( 0.705 -6.213 0.000) 6.253 4.138 ( -0.336 15.235 0.000) 15.239 4.138 ( 0.336 15.235 0.000) 15.239 4.257 ( -2.257 15.249 0.000) 15.415 4.257 ( 2.257 15.249 0.000) 15.415 4.489 ( -0.360 1.327 0.000) 1.375 4.489 ( 0.360 1.327 0.000) 1.375 4.772 ( -4.764 -7.238 0.000) 8.665 4.772 ( 4.764 -7.238 0.000) 8.665 5.540 ( -1.941 7.991 0.000) 8.224 5.540 ( 1.941 7.991 0.000) 8.224 5.578 ( -0.360 6.779 0.000) 6.789 5.578 ( 0.360 6.779 0.000) 6.789 5.739 ( -0.563 -2.587 0.000) 2.647 5.739 ( 0.563 -2.587 0.000) 2.647 5.828 ( -2.487 -5.853 0.000) 6.360 5.828 ( 2.487 -5.853 0.000) 6.360 6.870 ( -0.851 -2.521 0.000) 2.661 6.870 ( 0.851 -2.521 0.000) 2.661 6.924 ( -0.378 -3.708 0.000) 3.728 6.924 ( 0.378 -3.708 0.000) 3.728 7.107 ( -1.239 7.637 0.000) 7.737 7.107 ( 1.239 7.637 0.000) 7.737 7.180 ( -0.822 7.943 0.000) 7.985 7.180 ( 0.822 7.943 0.000) 7.985 7.409 ( -0.114 -3.721 0.000) 3.723 7.409 ( 0.114 -3.721 0.000) 3.723 7.482 ( -0.318 -3.718 0.000) 3.731 7.482 ( 0.318 -3.718 0.000) 3.731 12.154 ( -0.090 -2.342 0.000) 2.343 12.154 ( 0.090 -2.342 0.000) 2.343 12.254 ( -0.186 -4.258 0.000) 4.262 12.254 ( 0.186 -4.258 0.000) 4.262 15.011 ( -2.651 -1.554 0.000) 3.073 15.011 ( 2.651 -1.554 0.000) 3.073 15.279 ( -1.316 -9.317 0.000) 9.410 15.279 ( 1.316 -9.317 0.000) 9.410 15.942 ( -0.996 -0.909 0.000) 1.349 15.942 ( 0.996 -0.909 0.000) 1.349 16.064 ( -1.731 -6.106 0.000) 6.347 16.064 ( 1.731 -6.106 0.000) 6.347 16.361 ( -5.483 10.365 0.000) 11.726 16.361 ( 5.483 10.365 0.000) 11.726 16.626 ( -6.534 0.762 0.000) 6.578 16.626 ( 6.534 0.762 0.000) 6.578 ======================= Grid point 21 (13/48) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 0.000 5.383 0.000) 5.383 0.879 ( 0.000 -3.334 0.000) 3.334 0.916 ( 0.000 1.673 0.000) 1.673 0.970 ( 0.000 -2.748 0.000) 2.748 1.354 ( 0.000 14.708 0.000) 14.708 1.557 ( 0.000 -5.045 0.000) 5.045 1.632 ( 0.000 13.870 0.000) 13.870 1.715 ( 0.000 4.739 0.000) 4.739 1.729 ( 0.000 0.856 0.000) 0.856 1.788 ( 0.000 3.310 0.000) 3.310 1.818 ( 0.000 6.963 0.000) 6.963 1.893 ( 0.000 -1.117 0.000) 1.117 1.894 ( 0.000 -6.794 0.000) 6.794 1.960 ( 0.000 -9.223 0.000) 9.223 2.002 ( 0.000 10.667 0.000) 10.667 2.150 ( 0.000 -3.139 0.000) 3.139 2.194 ( 0.000 1.393 0.000) 1.393 2.290 ( 0.000 -9.675 0.000) 9.675 2.308 ( 0.000 -1.066 0.000) 1.066 2.316 ( 0.000 -0.548 0.000) 0.548 2.336 ( 0.000 5.478 0.000) 5.478 2.445 ( 0.000 -2.762 0.000) 2.762 2.471 ( 0.000 9.080 0.000) 9.080 2.600 ( 0.000 -2.249 0.000) 2.249 2.875 ( 0.000 6.743 0.000) 6.743 2.939 ( 0.000 1.610 0.000) 1.610 2.982 ( 0.000 4.825 0.000) 4.825 3.006 ( 0.000 4.460 0.000) 4.460 3.055 ( 0.000 4.538 0.000) 4.538 3.210 ( 0.000 -5.359 0.000) 5.359 3.344 ( 0.000 7.534 0.000) 7.534 3.536 ( 0.000 -2.404 0.000) 2.404 3.537 ( 0.000 -0.241 0.000) 0.241 3.550 ( 0.000 -7.659 0.000) 7.659 3.609 ( 0.000 2.052 0.000) 2.052 3.625 ( 0.000 3.229 0.000) 3.229 3.710 ( 0.000 2.712 0.000) 2.712 3.775 ( 0.000 1.230 0.000) 1.230 3.781 ( 0.000 -3.882 0.000) 3.882 3.848 ( 0.000 -4.934 0.000) 4.934 4.229 ( 0.000 2.862 0.000) 2.862 4.289 ( 0.000 -3.338 0.000) 3.338 4.350 ( 0.000 7.141 0.000) 7.141 4.422 ( 0.000 2.138 0.000) 2.138 4.670 ( 0.000 6.018 0.000) 6.018 4.680 ( 0.000 3.129 0.000) 3.129 4.721 ( 0.000 8.081 0.000) 8.081 4.796 ( 0.000 1.294 0.000) 1.294 5.373 ( 0.000 1.122 0.000) 1.122 5.420 ( 0.000 -2.124 0.000) 2.124 5.546 ( 0.000 1.292 0.000) 1.292 5.578 ( 0.000 -0.136 0.000) 0.136 5.725 ( 0.000 4.582 0.000) 4.582 5.729 ( 0.000 5.423 0.000) 5.423 5.815 ( 0.000 -3.023 0.000) 3.023 5.855 ( 0.000 -4.925 0.000) 4.925 6.807 ( 0.000 0.070 0.000) 0.070 6.850 ( 0.000 -3.621 0.000) 3.621 6.852 ( 0.000 -1.038 0.000) 1.038 6.866 ( 0.000 -2.104 0.000) 2.104 7.269 ( 0.000 2.465 0.000) 2.465 7.284 ( 0.000 0.982 0.000) 0.982 7.375 ( 0.000 3.494 0.000) 3.494 7.393 ( 0.000 2.830 0.000) 2.830 7.418 ( 0.000 1.979 0.000) 1.979 7.432 ( 0.000 3.206 0.000) 3.206 7.483 ( 0.000 -2.626 0.000) 2.626 7.494 ( 0.000 -2.621 0.000) 2.621 12.108 ( 0.000 -0.523 0.000) 0.523 12.118 ( 0.000 -1.427 0.000) 1.427 12.124 ( 0.000 -1.962 0.000) 1.962 12.126 ( 0.000 -2.133 0.000) 2.133 14.947 ( 0.000 3.683 0.000) 3.683 15.070 ( 0.000 0.246 0.000) 0.246 15.083 ( 0.000 -9.145 0.000) 9.145 15.121 ( 0.000 -4.657 0.000) 4.657 15.830 ( 0.000 1.186 0.000) 1.186 15.880 ( 0.000 -3.543 0.000) 3.543 15.989 ( 0.000 0.618 0.000) 0.618 16.032 ( 0.000 -3.640 0.000) 3.640 16.324 ( 0.000 4.004 0.000) 4.004 16.356 ( 0.000 0.778 0.000) 0.778 16.785 ( 0.000 6.938 0.000) 6.938 16.891 ( 0.000 -3.001 0.000) 3.001 ======================= Grid point 22 (14/48) ======================= q-point: ( 0.17 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 4.083 4.269 0.000) 5.907 0.910 ( 2.971 -2.923 0.000) 4.168 0.932 ( 1.475 2.122 0.000) 2.584 0.997 ( 2.255 -3.701 0.000) 4.334 1.376 ( 2.920 14.077 0.000) 14.377 1.592 ( 3.417 -5.980 0.000) 6.888 1.608 ( -1.326 7.038 0.000) 7.161 1.646 ( -2.915 2.005 0.000) 3.537 1.750 ( -2.132 3.734 0.000) 4.300 1.761 ( 0.587 5.579 0.000) 5.610 1.844 ( 1.698 5.993 0.000) 6.229 1.856 ( -2.637 -6.569 0.000) 7.079 1.918 ( 1.193 -1.589 0.000) 1.987 2.018 ( 3.826 -5.070 0.000) 6.352 2.092 ( 4.011 7.016 0.000) 8.081 2.154 ( -0.021 2.769 0.000) 2.769 2.260 ( -3.969 -0.628 0.000) 4.018 2.290 ( 9.236 1.227 0.000) 9.317 2.314 ( 2.888 -3.887 0.000) 4.842 2.340 ( 6.265 -3.398 0.000) 7.127 2.389 ( 5.543 2.004 0.000) 5.894 2.495 ( 4.606 -3.758 0.000) 5.944 2.557 ( 7.781 9.839 0.000) 12.544 2.686 ( 7.555 -2.074 0.000) 7.834 2.856 ( -1.655 8.104 0.000) 8.271 2.947 ( 0.761 1.341 0.000) 1.542 2.964 ( -1.372 7.334 0.000) 7.461 3.037 ( 1.893 1.728 0.000) 2.564 3.041 ( -1.178 4.257 0.000) 4.417 3.198 ( -1.238 -5.970 0.000) 6.097 3.295 ( -5.056 7.354 0.000) 8.925 3.438 ( -9.270 -0.721 0.000) 9.298 3.501 ( -2.061 1.396 0.000) 2.489 3.528 ( -5.014 3.870 0.000) 6.334 3.553 ( 0.557 -2.979 0.000) 3.030 3.618 ( -1.504 -6.521 0.000) 6.693 3.708 ( -0.366 2.005 0.000) 2.038 3.767 ( -1.458 -3.358 0.000) 3.661 3.793 ( -0.199 0.937 0.000) 0.958 3.841 ( -2.977 -2.633 0.000) 3.975 4.235 ( 1.696 2.615 0.000) 3.117 4.283 ( 0.129 -2.891 0.000) 2.894 4.352 ( 0.216 6.779 0.000) 6.783 4.435 ( 1.024 0.629 0.000) 1.202 4.656 ( -1.191 6.421 0.000) 6.530 4.673 ( -0.640 3.955 0.000) 4.006 4.723 ( 0.007 8.791 0.000) 8.791 4.813 ( 0.885 -0.017 0.000) 0.885 5.439 ( 6.002 0.811 0.000) 6.057 5.481 ( 5.853 -1.770 0.000) 6.115 5.568 ( 2.136 1.260 0.000) 2.480 5.604 ( 2.481 -0.891 0.000) 2.636 5.710 ( -1.365 4.885 0.000) 5.072 5.723 ( -0.619 5.585 0.000) 5.619 5.806 ( -0.914 -3.116 0.000) 3.247 5.842 ( -1.433 -4.443 0.000) 4.669 6.811 ( 0.322 0.024 0.000) 0.323 6.851 ( -0.189 -1.067 0.000) 1.084 6.852 ( 0.142 -3.593 0.000) 3.596 6.863 ( -0.282 -2.079 0.000) 2.098 7.246 ( -2.158 2.764 0.000) 3.507 7.272 ( -1.313 0.261 0.000) 1.339 7.337 ( -3.277 3.596 0.000) 4.865 7.366 ( -3.066 0.110 0.000) 3.068 7.423 ( 0.346 3.358 0.000) 3.376 7.424 ( -0.786 2.617 0.000) 2.732 7.468 ( -1.230 -1.621 0.000) 2.034 7.474 ( -1.530 -1.772 0.000) 2.341 12.115 ( 0.616 -0.363 0.000) 0.715 12.118 ( 0.200 -0.812 0.000) 0.837 12.137 ( 1.120 -2.356 0.000) 2.608 12.137 ( 1.106 -2.536 0.000) 2.766 14.956 ( 0.881 3.447 0.000) 3.558 15.061 ( -0.869 0.436 0.000) 0.972 15.086 ( 0.326 -8.868 0.000) 8.874 15.118 ( -0.338 -4.869 0.000) 4.880 15.849 ( 1.798 0.821 0.000) 1.976 15.895 ( 1.446 -3.578 0.000) 3.859 15.973 ( -1.404 0.505 0.000) 1.492 16.015 ( -1.553 -3.666 0.000) 3.982 16.358 ( 3.471 4.741 0.000) 5.876 16.405 ( 4.632 0.095 0.000) 4.633 16.748 ( -3.711 6.917 0.000) 7.849 16.849 ( -4.143 -2.571 0.000) 4.876 ======================= Grid point 23 (15/48) ======================= q-point: ( 0.33 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 3.490 2.496 0.000) 4.291 0.959 ( 1.041 2.352 0.000) 2.572 0.973 ( 3.303 -2.849 0.000) 4.362 1.029 ( 0.747 -4.257 0.000) 4.322 1.473 ( 6.888 11.156 0.000) 13.111 1.596 ( 0.243 4.333 0.000) 4.340 1.639 ( 1.463 0.377 0.000) 1.511 1.666 ( 3.591 -6.181 0.000) 7.148 1.721 ( -1.037 4.403 0.000) 4.523 1.762 ( -0.460 6.347 0.000) 6.364 1.828 ( -0.454 -5.401 0.000) 5.420 1.864 ( 0.089 1.355 0.000) 1.358 1.912 ( -0.805 2.400 0.000) 2.531 2.026 ( -5.627 6.037 0.000) 8.252 2.064 ( 1.375 -6.479 0.000) 6.624 2.142 ( -3.564 -4.128 0.000) 5.453 2.293 ( 6.102 5.488 0.000) 8.207 2.387 ( 3.716 -3.097 0.000) 4.837 2.426 ( 3.539 3.448 0.000) 4.942 2.458 ( 1.425 3.713 0.000) 3.977 2.553 ( 11.652 -1.736 0.000) 11.781 2.629 ( 10.074 -3.805 0.000) 10.768 2.717 ( 7.381 8.921 0.000) 11.579 2.810 ( 3.441 -0.376 0.000) 3.462 2.842 ( 1.095 9.782 0.000) 9.843 2.926 ( -2.450 8.768 0.000) 9.104 2.964 ( 1.166 0.950 0.000) 1.504 3.033 ( 1.170 4.069 0.000) 4.234 3.048 ( -1.128 -1.610 0.000) 1.965 3.171 ( -1.193 -5.758 0.000) 5.881 3.199 ( -3.632 5.112 0.000) 6.271 3.257 ( -9.292 2.584 0.000) 9.645 3.461 ( -2.107 4.236 0.000) 4.731 3.472 ( -1.075 4.300 0.000) 4.432 3.564 ( 0.568 -4.133 0.000) 4.172 3.586 ( -1.469 -7.270 0.000) 7.417 3.694 ( -0.768 1.016 0.000) 1.274 3.734 ( -1.816 -2.825 0.000) 3.358 3.748 ( -4.958 -0.492 0.000) 4.983 3.755 ( -2.987 -1.706 0.000) 3.440 4.286 ( 2.631 2.263 0.000) 3.470 4.315 ( 3.527 -0.944 0.000) 3.651 4.352 ( -0.569 5.505 0.000) 5.535 4.440 ( -1.039 -1.385 0.000) 1.731 4.643 ( 0.302 8.050 0.000) 8.056 4.673 ( 1.316 4.070 0.000) 4.277 4.710 ( -1.526 9.294 0.000) 9.418 4.799 ( -2.589 -0.083 0.000) 2.591 5.556 ( 5.631 0.601 0.000) 5.663 5.605 ( 6.276 -2.930 0.000) 6.927 5.614 ( 2.419 1.027 0.000) 2.627 5.652 ( 1.673 -3.021 0.000) 3.453 5.686 ( -0.852 5.729 0.000) 5.792 5.711 ( -0.128 6.129 0.000) 6.130 5.782 ( -1.599 -2.489 0.000) 2.958 5.802 ( -2.816 -3.002 0.000) 4.116 6.819 ( 0.533 -0.268 0.000) 0.596 6.843 ( -0.618 -0.927 0.000) 1.114 6.852 ( -0.068 -3.225 0.000) 3.226 6.857 ( -0.304 -2.203 0.000) 2.224 7.208 ( -1.222 2.476 0.000) 2.761 7.241 ( -1.456 -0.838 0.000) 1.680 7.268 ( -3.684 2.566 0.000) 4.489 7.294 ( -3.993 -0.642 0.000) 4.044 7.412 ( -0.253 2.816 0.000) 2.828 7.425 ( -0.247 2.971 0.000) 2.981 7.449 ( -0.600 -0.231 0.000) 0.643 7.455 ( -0.567 -0.925 0.000) 1.085 12.124 ( 0.353 -0.066 0.000) 0.359 12.125 ( 0.403 0.093 0.000) 0.414 12.159 ( 0.972 -3.142 0.000) 3.289 12.159 ( 0.992 -2.922 0.000) 3.086 14.979 ( 1.499 2.805 0.000) 3.180 15.039 ( -1.451 1.032 0.000) 1.780 15.094 ( 0.471 -7.993 0.000) 8.006 15.110 ( -0.417 -5.573 0.000) 5.589 15.888 ( 2.102 0.097 0.000) 2.105 15.926 ( 1.588 -3.535 0.000) 3.875 15.947 ( -1.316 0.090 0.000) 1.319 15.983 ( -1.695 -3.607 0.000) 3.986 16.443 ( 5.275 5.796 0.000) 7.837 16.510 ( 6.186 -0.757 0.000) 6.232 16.658 ( -5.598 6.809 0.000) 8.815 16.749 ( -6.136 -1.827 0.000) 6.402 ======================= Grid point 24 (16/48) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( -0.840 2.113 0.000) 2.274 0.962 ( 0.840 2.113 0.000) 2.274 1.021 ( -1.562 -3.614 0.000) 3.937 1.021 ( 1.562 -3.614 0.000) 3.937 1.585 ( -3.263 6.540 0.000) 7.309 1.585 ( 3.263 6.540 0.000) 7.309 1.673 ( -1.783 -0.827 0.000) 1.965 1.673 ( 1.783 -0.827 0.000) 1.965 1.740 ( -1.838 3.732 0.000) 4.160 1.740 ( 1.838 3.732 0.000) 4.160 1.836 ( -1.679 -4.400 0.000) 4.710 1.836 ( 1.679 -4.400 0.000) 4.710 1.938 ( -3.360 7.121 0.000) 7.874 1.938 ( 3.360 7.121 0.000) 7.874 2.091 ( -1.845 -5.896 0.000) 6.178 2.091 ( 1.845 -5.896 0.000) 6.178 2.403 ( -5.289 3.549 0.000) 6.369 2.403 ( 5.289 3.549 0.000) 6.369 2.439 ( -1.569 -0.294 0.000) 1.596 2.439 ( 1.569 -0.294 0.000) 1.596 2.744 ( -6.424 3.275 0.000) 7.211 2.744 ( 6.424 3.275 0.000) 7.211 2.779 ( -4.622 1.386 0.000) 4.825 2.779 ( 4.622 1.386 0.000) 4.825 2.887 ( -2.365 7.716 0.000) 8.070 2.887 ( 2.365 7.716 0.000) 8.070 3.002 ( -2.968 -0.739 0.000) 3.058 3.002 ( 2.968 -0.739 0.000) 3.058 3.103 ( -6.178 4.778 0.000) 7.810 3.103 ( 6.178 4.778 0.000) 7.810 3.168 ( -0.855 -1.777 0.000) 1.972 3.168 ( 0.855 -1.777 0.000) 1.972 3.451 ( -0.904 5.406 0.000) 5.481 3.451 ( 0.904 5.406 0.000) 5.481 3.571 ( -0.281 -5.499 0.000) 5.506 3.571 ( 0.281 -5.499 0.000) 5.506 3.695 ( -0.992 -0.009 0.000) 0.992 3.695 ( 0.992 -0.009 0.000) 0.992 3.714 ( -0.527 -2.566 0.000) 2.619 3.714 ( 0.527 -2.566 0.000) 2.619 4.327 ( -1.862 3.731 0.000) 4.170 4.327 ( 1.862 3.731 0.000) 4.170 4.391 ( -3.831 -1.044 0.000) 3.971 4.391 ( 3.831 -1.044 0.000) 3.971 4.670 ( -2.281 9.017 0.000) 9.301 4.670 ( 2.281 9.017 0.000) 9.301 4.729 ( -4.125 2.152 0.000) 4.653 4.729 ( 4.125 2.152 0.000) 4.653 5.636 ( -2.858 -0.198 0.000) 2.865 5.636 ( 2.858 -0.198 0.000) 2.865 5.650 ( -1.105 -0.268 0.000) 1.137 5.650 ( 1.105 -0.268 0.000) 1.137 5.718 ( -2.322 2.075 0.000) 3.114 5.718 ( 2.322 2.075 0.000) 3.114 5.754 ( -0.163 -0.773 0.000) 0.790 5.754 ( 0.163 -0.773 0.000) 0.790 6.830 ( -0.677 -0.655 0.000) 0.942 6.830 ( 0.677 -0.655 0.000) 0.942 6.852 ( -0.143 -2.589 0.000) 2.593 6.852 ( 0.143 -2.589 0.000) 2.593 7.213 ( -1.807 2.044 0.000) 2.729 7.213 ( 1.807 2.044 0.000) 2.729 7.239 ( -1.480 -0.927 0.000) 1.746 7.239 ( 1.480 -0.927 0.000) 1.746 7.416 ( -0.525 2.836 0.000) 2.885 7.416 ( 0.525 2.836 0.000) 2.885 7.447 ( -0.266 -0.217 0.000) 0.344 7.447 ( 0.266 -0.217 0.000) 0.344 12.129 ( -0.074 0.297 0.000) 0.306 12.129 ( 0.074 0.297 0.000) 0.306 12.169 ( -0.040 -3.295 0.000) 3.296 12.169 ( 0.040 -3.295 0.000) 3.296 15.009 ( -1.670 1.919 0.000) 2.544 15.009 ( 1.670 1.919 0.000) 2.544 15.102 ( -0.440 -6.734 0.000) 6.748 15.102 ( 0.440 -6.734 0.000) 6.748 15.922 ( -1.484 -0.255 0.000) 1.505 15.922 ( 1.484 -0.255 0.000) 1.505 15.953 ( -1.443 -3.464 0.000) 3.753 15.953 ( 1.443 -3.464 0.000) 3.753 16.548 ( -5.856 6.489 0.000) 8.741 16.548 ( 5.856 6.489 0.000) 8.741 16.629 ( -6.466 -1.294 0.000) 6.594 16.629 ( 6.466 -1.294 0.000) 6.594 ======================= Grid point 49 (17/48) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.277 ( 0.000 0.000 14.949) 14.949 0.401 ( 0.000 0.000 18.085) 18.085 0.545 ( 0.000 0.000 22.490) 22.490 0.905 ( 0.000 0.000 -12.841) 12.841 0.918 ( 0.000 0.000 -5.692) 5.692 1.108 ( 0.000 0.000 -7.647) 7.647 1.313 ( 0.000 0.000 5.716) 5.716 1.359 ( 0.000 0.000 2.916) 2.916 1.497 ( 0.000 0.000 1.158) 1.158 1.511 ( 0.000 0.000 -0.089) 0.089 1.519 ( 0.000 0.000 6.088) 6.088 1.706 ( 0.000 0.000 2.381) 2.381 1.796 ( 0.000 0.000 3.163) 3.163 1.881 ( 0.000 0.000 -1.659) 1.659 1.894 ( 0.000 0.000 -0.523) 0.523 2.030 ( 0.000 0.000 5.541) 5.541 2.042 ( 0.000 0.000 5.955) 5.955 2.064 ( 0.000 0.000 3.380) 3.380 2.071 ( 0.000 0.000 -6.575) 6.575 2.190 ( 0.000 0.000 5.259) 5.259 2.257 ( 0.000 0.000 0.645) 0.645 2.263 ( 0.000 0.000 1.561) 1.561 2.379 ( 0.000 0.000 3.977) 3.977 2.411 ( 0.000 0.000 1.397) 1.397 2.508 ( 0.000 0.000 -6.754) 6.754 2.562 ( 0.000 0.000 -7.860) 7.860 2.608 ( 0.000 0.000 -7.418) 7.418 2.811 ( 0.000 0.000 -10.833) 10.833 3.011 ( 0.000 0.000 0.511) 0.511 3.059 ( 0.000 0.000 2.075) 2.075 3.120 ( 0.000 0.000 -2.535) 2.535 3.168 ( 0.000 0.000 -1.573) 1.573 3.462 ( 0.000 0.000 8.770) 8.770 3.522 ( 0.000 0.000 0.072) 0.072 3.547 ( 0.000 0.000 -0.951) 0.951 3.615 ( 0.000 0.000 1.752) 1.752 3.678 ( 0.000 0.000 2.136) 2.136 3.755 ( 0.000 0.000 -0.869) 0.869 3.769 ( 0.000 0.000 1.431) 1.431 3.825 ( 0.000 0.000 0.509) 0.509 3.866 ( 0.000 0.000 -2.686) 2.686 4.024 ( 0.000 0.000 -8.138) 8.138 4.292 ( 0.000 0.000 4.342) 4.342 4.363 ( 0.000 0.000 0.092) 0.092 4.568 ( 0.000 0.000 1.196) 1.196 4.626 ( 0.000 0.000 -2.787) 2.787 4.886 ( 0.000 0.000 2.415) 2.415 5.004 ( 0.000 0.000 -2.415) 2.415 5.043 ( 0.000 0.000 0.419) 0.419 5.065 ( 0.000 0.000 -0.420) 0.420 5.321 ( 0.000 0.000 1.315) 1.315 5.380 ( 0.000 0.000 -0.957) 0.957 5.731 ( 0.000 0.000 0.413) 0.413 5.777 ( 0.000 0.000 -1.755) 1.755 5.896 ( 0.000 0.000 3.792) 3.792 6.045 ( 0.000 0.000 -2.283) 2.283 6.827 ( 0.000 0.000 -0.148) 0.148 6.841 ( 0.000 0.000 -0.588) 0.588 6.855 ( 0.000 0.000 0.849) 0.849 6.875 ( 0.000 0.000 0.025) 0.025 6.939 ( 0.000 0.000 1.699) 1.699 7.028 ( 0.000 0.000 -1.737) 1.737 7.081 ( 0.000 0.000 1.667) 1.667 7.158 ( 0.000 0.000 -1.453) 1.453 7.540 ( 0.000 0.000 -0.880) 0.880 7.550 ( 0.000 0.000 -0.840) 0.840 7.688 ( 0.000 0.000 1.060) 1.060 7.689 ( 0.000 0.000 0.751) 0.751 12.230 ( 0.000 0.000 1.121) 1.121 12.279 ( 0.000 0.000 0.018) 0.018 12.280 ( 0.000 0.000 -0.461) 0.461 12.294 ( 0.000 0.000 -0.833) 0.833 14.968 ( 0.000 0.000 3.401) 3.401 15.138 ( 0.000 0.000 -3.105) 3.105 15.800 ( 0.000 0.000 1.043) 1.043 15.863 ( 0.000 0.000 -1.450) 1.450 15.892 ( 0.000 0.000 3.885) 3.885 15.919 ( 0.000 0.000 0.239) 0.239 15.925 ( 0.000 0.000 0.148) 0.148 16.084 ( 0.000 0.000 -3.348) 3.348 16.198 ( 0.000 0.000 -0.376) 0.376 16.216 ( 0.000 0.000 -1.044) 1.044 16.331 ( 0.000 0.000 0.779) 0.779 16.353 ( 0.000 0.000 0.003) 0.003 ======================= Grid point 50 (18/48) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( 11.101 0.000 8.864) 14.206 0.519 ( 18.984 0.000 8.007) 20.603 0.923 ( 1.682 0.000 -9.136) 9.290 0.968 ( 5.961 0.000 -9.584) 11.286 1.066 ( 32.240 0.000 10.275) 33.837 1.183 ( 8.341 0.000 3.121) 8.906 1.397 ( 7.961 0.000 0.166) 7.963 1.464 ( -2.477 0.000 2.849) 3.775 1.473 ( 7.216 0.000 -0.058) 7.216 1.492 ( -1.141 0.000 3.228) 3.424 1.547 ( 2.565 0.000 2.195) 3.376 1.707 ( -1.323 0.000 0.986) 1.650 1.804 ( 0.118 0.000 0.861) 0.869 1.841 ( -0.527 0.000 1.778) 1.855 1.884 ( -1.717 0.000 -1.874) 2.542 1.992 ( -2.327 0.000 0.822) 2.467 2.061 ( 2.938 0.000 7.085) 7.670 2.091 ( 3.400 0.000 5.066) 6.101 2.140 ( 4.552 0.000 2.223) 5.065 2.205 ( -1.173 0.000 0.750) 1.393 2.209 ( 2.644 0.000 4.399) 5.132 2.315 ( 2.523 0.000 1.808) 3.104 2.395 ( -1.101 0.000 0.809) 1.366 2.451 ( 4.692 0.000 0.072) 4.692 2.522 ( 1.946 0.000 -5.148) 5.504 2.584 ( 1.826 0.000 -7.777) 7.988 2.637 ( 1.930 0.000 -10.312) 10.491 2.794 ( -1.986 0.000 -9.311) 9.520 2.976 ( -2.371 0.000 3.338) 4.094 3.012 ( -4.371 0.000 1.141) 4.517 3.070 ( -5.681 0.000 -0.801) 5.737 3.120 ( -4.945 0.000 -1.872) 5.288 3.453 ( -0.683 0.000 7.891) 7.921 3.517 ( -0.153 0.000 0.790) 0.804 3.570 ( 1.373 0.000 -1.684) 2.173 3.624 ( -0.337 0.000 3.170) 3.188 3.665 ( -0.737 0.000 2.557) 2.661 3.704 ( -1.892 0.000 8.642) 8.847 3.750 ( -0.516 0.000 -1.076) 1.194 3.784 ( -1.638 0.000 -3.213) 3.606 3.911 ( -5.356 0.000 -1.889) 5.679 3.975 ( -3.565 0.000 3.241) 4.818 4.027 ( -5.768 0.000 -0.500) 5.790 4.240 ( -8.388 0.000 -4.787) 9.658 4.622 ( -0.335 0.000 7.200) 7.208 4.671 ( 5.814 0.000 3.959) 7.034 4.865 ( 1.422 0.000 -2.429) 2.815 5.071 ( 2.790 0.000 0.215) 2.798 5.082 ( 1.749 0.000 -0.201) 1.760 5.206 ( 3.790 0.000 -17.601) 18.004 5.316 ( -0.517 0.000 1.252) 1.354 5.372 ( -0.894 0.000 -0.891) 1.262 5.785 ( 4.629 0.000 1.476) 4.859 5.844 ( 3.346 0.000 0.604) 3.400 5.916 ( 2.182 0.000 2.763) 3.520 6.042 ( -0.327 0.000 -1.640) 1.672 6.825 ( -0.189 0.000 -0.073) 0.203 6.836 ( -0.464 0.000 -0.217) 0.512 6.857 ( 0.151 0.000 0.439) 0.464 6.872 ( -0.227 0.000 -0.015) 0.228 6.923 ( -0.510 0.000 1.123) 1.233 7.023 ( -0.608 0.000 -1.949) 2.041 7.072 ( -1.360 0.000 1.421) 1.967 7.107 ( -2.573 0.000 0.957) 2.745 7.550 ( 0.085 0.000 -0.387) 0.397 7.622 ( 1.255 0.000 -4.329) 4.507 7.640 ( -3.906 0.000 0.658) 3.961 7.680 ( 0.369 0.000 -3.134) 3.155 12.237 ( 0.194 0.000 0.635) 0.664 12.264 ( -0.906 0.000 -0.198) 0.927 12.301 ( 1.932 0.000 0.079) 1.933 12.319 ( 2.030 0.000 -0.465) 2.083 14.987 ( 2.058 0.000 3.398) 3.973 15.147 ( 0.637 0.000 -2.408) 2.490 15.665 ( -8.435 0.000 11.105) 13.945 15.804 ( 0.426 0.000 0.982) 1.070 15.861 ( -0.229 0.000 -1.209) 1.231 15.913 ( -0.527 0.000 0.166) 0.553 15.921 ( -0.353 0.000 0.041) 0.355 15.978 ( -8.383 0.000 -3.883) 9.239 16.271 ( 3.677 0.000 1.034) 3.819 16.321 ( 0.188 0.000 1.470) 1.482 16.390 ( 5.710 0.000 -1.996) 6.049 16.540 ( 11.921 0.000 -12.985) 17.628 ======================= Grid point 51 (19/48) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 16.398 0.000 -1.463) 16.463 0.866 ( 16.402 0.000 5.040) 17.158 0.938 ( 0.853 0.000 -8.211) 8.255 1.084 ( 4.839 0.000 -1.882) 5.192 1.259 ( -0.439 0.000 0.414) 0.603 1.410 ( -3.474 0.000 -5.959) 6.898 1.432 ( -0.489 0.000 2.217) 2.270 1.479 ( -0.622 0.000 1.246) 1.392 1.602 ( 3.249 0.000 1.804) 3.716 1.656 ( 13.940 0.000 0.756) 13.960 1.673 ( -1.629 0.000 2.395) 2.896 1.704 ( 24.388 0.000 1.388) 24.427 1.762 ( -3.789 0.000 -1.917) 4.246 1.816 ( -5.237 0.000 -2.429) 5.773 1.882 ( 2.788 0.000 4.481) 5.278 1.953 ( -0.958 0.000 3.306) 3.443 2.120 ( 2.513 0.000 8.178) 8.556 2.155 ( 2.021 0.000 6.071) 6.398 2.192 ( 0.295 0.000 2.847) 2.863 2.268 ( 8.969 0.000 5.732) 10.644 2.322 ( 9.002 0.000 1.864) 9.193 2.402 ( 5.487 0.000 -0.114) 5.489 2.403 ( 2.752 0.000 0.343) 2.773 2.497 ( 0.686 0.000 -2.553) 2.644 2.526 ( -2.214 0.000 -0.713) 2.326 2.606 ( -0.212 0.000 -8.006) 8.008 2.709 ( 3.043 0.000 -6.736) 7.392 2.727 ( -5.179 0.000 -5.362) 7.454 2.890 ( -7.198 0.000 2.639) 7.666 2.930 ( -3.279 0.000 -1.700) 3.693 2.978 ( -1.473 0.000 0.672) 1.619 3.002 ( -6.674 0.000 -2.156) 7.013 3.446 ( 0.299 0.000 6.452) 6.459 3.519 ( 0.425 0.000 1.417) 1.479 3.566 ( -1.570 0.000 -0.115) 1.574 3.593 ( -4.261 0.000 6.460) 7.738 3.677 ( 1.788 0.000 0.629) 1.895 3.682 ( -3.106 0.000 -0.003) 3.106 3.720 ( -2.969 0.000 3.556) 4.633 3.736 ( -1.029 0.000 -1.310) 1.666 3.790 ( -1.490 0.000 -2.108) 2.581 3.911 ( -2.715 0.000 -2.444) 3.653 4.058 ( 2.605 0.000 -1.304) 2.913 4.121 ( -3.670 0.000 -3.410) 5.009 4.624 ( 0.809 0.000 3.610) 3.700 4.709 ( -1.634 0.000 4.986) 5.247 4.935 ( 5.898 0.000 -6.721) 8.942 5.125 ( 2.595 0.000 0.228) 2.605 5.133 ( 3.203 0.000 -0.061) 3.204 5.177 ( -4.934 0.000 -13.615) 14.482 5.303 ( -0.711 0.000 0.949) 1.186 5.345 ( -1.958 0.000 -0.664) 2.068 5.848 ( 1.927 0.000 3.796) 4.257 5.886 ( 1.018 0.000 3.524) 3.668 5.964 ( 2.972 0.000 1.850) 3.501 6.034 ( -0.542 0.000 -0.753) 0.928 6.821 ( -0.213 0.000 0.073) 0.225 6.826 ( -0.513 0.000 0.083) 0.520 6.860 ( 0.209 0.000 0.055) 0.216 6.868 ( -0.213 0.000 -0.087) 0.230 6.932 ( 1.364 0.000 0.209) 1.380 7.016 ( -0.068 0.000 -0.863) 0.866 7.027 ( -2.713 0.000 0.479) 2.755 7.073 ( -1.770 0.000 -0.092) 1.772 7.553 ( 0.017 0.000 0.195) 0.196 7.568 ( -2.708 0.000 0.612) 2.776 7.605 ( -0.735 0.000 -1.102) 1.324 7.676 ( -1.808 0.000 -5.148) 5.456 12.237 ( -0.054 0.000 0.362) 0.366 12.248 ( -0.716 0.000 0.026) 0.717 12.341 ( 1.990 0.000 0.190) 1.999 12.355 ( 1.439 0.000 -0.251) 1.460 15.041 ( 3.535 0.000 3.365) 4.880 15.149 ( -0.839 0.000 0.272) 0.882 15.593 ( -0.001 0.000 4.673) 4.673 15.807 ( -9.206 0.000 -3.257) 9.766 15.816 ( 0.845 0.000 0.778) 1.149 15.852 ( -0.725 0.000 -0.442) 0.849 15.904 ( -0.289 0.000 -0.161) 0.331 15.913 ( -0.514 0.000 -0.193) 0.549 16.315 ( 1.381 0.000 0.899) 1.648 16.327 ( 0.365 0.000 0.935) 1.004 16.515 ( 6.717 0.000 -1.395) 6.860 16.647 ( 1.124 0.000 -7.520) 7.603 ======================= Grid point 52 (20/48) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( -7.793 0.000 -4.054) 8.784 0.894 ( 7.793 0.000 -4.054) 8.784 1.086 ( -5.896 0.000 4.037) 7.146 1.086 ( 5.896 0.000 4.037) 7.146 1.285 ( -5.532 0.000 -5.397) 7.729 1.285 ( 5.532 0.000 -5.397) 7.729 1.452 ( -2.146 0.000 0.048) 2.147 1.452 ( 2.146 0.000 0.048) 2.147 1.654 ( -1.187 0.000 1.030) 1.572 1.654 ( 1.187 0.000 1.030) 1.572 1.727 ( -2.295 0.000 -1.052) 2.525 1.727 ( 2.295 0.000 -1.052) 2.525 1.856 ( -6.072 0.000 1.511) 6.257 1.856 ( 6.072 0.000 1.511) 6.257 1.942 ( -4.151 0.000 -0.812) 4.230 1.942 ( 4.151 0.000 -0.812) 4.230 2.156 ( -1.322 0.000 6.949) 7.073 2.156 ( 1.322 0.000 6.949) 7.073 2.338 ( -10.942 0.000 4.899) 11.989 2.338 ( 10.942 0.000 4.899) 11.989 2.454 ( -2.051 0.000 0.317) 2.075 2.454 ( 2.051 0.000 0.317) 2.075 2.459 ( -8.368 0.000 1.878) 8.576 2.459 ( 8.368 0.000 1.878) 8.576 2.566 ( -8.572 0.000 3.233) 9.161 2.566 ( 8.572 0.000 3.233) 9.161 2.614 ( -4.788 0.000 -5.520) 7.307 2.614 ( 4.788 0.000 -5.520) 7.307 2.914 ( -1.925 0.000 -2.729) 3.340 2.914 ( 1.925 0.000 -2.729) 3.340 2.926 ( -5.067 0.000 -4.096) 6.515 2.926 ( 5.067 0.000 -4.096) 6.515 3.486 ( -4.535 0.000 5.085) 6.814 3.486 ( 4.535 0.000 5.085) 6.814 3.535 ( -1.374 0.000 1.236) 1.848 3.535 ( 1.374 0.000 1.236) 1.848 3.669 ( -1.393 0.000 2.637) 2.982 3.669 ( 1.393 0.000 2.637) 2.982 3.711 ( -1.616 0.000 -0.986) 1.893 3.711 ( 1.616 0.000 -0.986) 1.893 3.840 ( -4.262 0.000 -3.608) 5.584 3.840 ( 4.262 0.000 -3.608) 5.584 4.089 ( -0.864 0.000 -0.832) 1.200 4.089 ( 0.864 0.000 -0.832) 1.200 4.658 ( -2.706 0.000 2.661) 3.795 4.658 ( 2.706 0.000 2.661) 3.795 5.059 ( -6.890 0.000 -9.424) 11.674 5.059 ( 6.890 0.000 -9.424) 11.674 5.162 ( -0.617 0.000 0.256) 0.668 5.162 ( 0.617 0.000 0.256) 0.668 5.307 ( -1.520 0.000 -0.002) 1.520 5.307 ( 1.520 0.000 -0.002) 1.520 5.878 ( -1.341 0.000 4.528) 4.722 5.878 ( 1.341 0.000 4.528) 4.722 6.014 ( -1.853 0.000 0.323) 1.881 6.014 ( 1.853 0.000 0.323) 1.881 6.820 ( -0.134 0.000 0.145) 0.198 6.820 ( 0.134 0.000 0.145) 0.198 6.864 ( -0.189 0.000 -0.086) 0.207 6.864 ( 0.189 0.000 -0.086) 0.207 6.971 ( -2.643 0.000 0.662) 2.724 6.971 ( 2.643 0.000 0.662) 2.724 7.037 ( -1.779 0.000 -1.021) 2.051 7.037 ( 1.779 0.000 -1.021) 2.051 7.546 ( -0.159 0.000 0.660) 0.679 7.546 ( 0.159 0.000 0.660) 0.679 7.628 ( -2.614 0.000 -2.724) 3.776 7.628 ( 2.614 0.000 -2.724) 3.776 12.238 ( -0.289 0.000 0.170) 0.335 12.238 ( 0.289 0.000 0.170) 0.335 12.365 ( -0.416 0.000 -0.005) 0.416 12.365 ( 0.416 0.000 -0.005) 0.416 15.109 ( -3.265 0.000 2.738) 4.261 15.109 ( 3.265 0.000 2.738) 4.261 15.655 ( -6.275 0.000 -0.743) 6.319 15.655 ( 6.275 0.000 -0.743) 6.319 15.834 ( -1.054 0.000 0.350) 1.111 15.834 ( 1.054 0.000 0.350) 1.111 15.905 ( -0.287 0.000 -0.360) 0.460 15.905 ( 0.287 0.000 -0.360) 0.460 16.330 ( -0.232 0.000 0.647) 0.687 16.330 ( 0.232 0.000 0.647) 0.687 16.617 ( -3.820 0.000 -3.139) 4.945 16.617 ( 3.820 0.000 -3.139) 4.945 ======================= Grid point 56 (21/48) ======================= q-point: ( 0.00 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( 0.000 4.718 11.159) 12.115 0.632 ( 0.000 17.478 10.900) 20.599 0.939 ( 0.000 -6.259 -9.137) 11.075 0.966 ( 0.000 27.647 4.342) 27.986 1.011 ( 0.000 11.404 -2.388) 11.651 1.147 ( 0.000 3.686 -1.886) 4.140 1.197 ( 0.000 -5.239 3.850) 6.502 1.282 ( 0.000 3.874 -0.686) 3.934 1.586 ( 0.000 4.732 0.584) 4.767 1.626 ( 0.000 8.280 -0.439) 8.292 1.642 ( 0.000 8.398 5.718) 10.160 1.734 ( 0.000 -3.714 4.122) 5.549 1.913 ( 0.000 -0.961 6.811) 6.878 1.944 ( 0.000 12.116 4.374) 12.881 1.975 ( 0.000 10.667 -0.273) 10.670 2.088 ( 0.000 3.775 -3.907) 5.433 2.100 ( 0.000 4.034 0.951) 4.144 2.166 ( 0.000 6.528 2.378) 6.948 2.175 ( 0.000 5.005 1.143) 5.134 2.195 ( 0.000 -1.927 1.337) 2.346 2.249 ( 0.000 -0.499 -0.355) 0.613 2.354 ( 0.000 4.462 3.408) 5.614 2.442 ( 0.000 13.428 5.033) 14.340 2.516 ( 0.000 2.503 -3.971) 4.694 2.555 ( 0.000 -2.819 -6.425) 7.016 2.626 ( 0.000 4.161 -7.329) 8.428 2.765 ( 0.000 20.514 -16.329) 26.219 2.862 ( 0.000 0.497 -1.881) 1.946 2.994 ( 0.000 2.042 -6.712) 7.016 3.039 ( 0.000 -4.397 -1.659) 4.699 3.100 ( 0.000 0.135 1.771) 1.776 3.236 ( 0.000 5.531 -2.411) 6.034 3.430 ( 0.000 -1.873 7.691) 7.916 3.602 ( 0.000 -1.075 0.918) 1.414 3.626 ( 0.000 4.105 5.682) 7.010 3.681 ( 0.000 11.116 -0.548) 11.129 3.709 ( 0.000 8.874 1.800) 9.054 3.798 ( 0.000 -2.092 -0.338) 2.119 3.819 ( 0.000 -1.975 -2.724) 3.365 3.846 ( 0.000 4.906 -2.389) 5.457 3.885 ( 0.000 5.619 -0.665) 5.659 3.971 ( 0.000 -0.931 -4.691) 4.782 4.240 ( 0.000 -3.830 5.838) 6.982 4.370 ( 0.000 0.988 -1.953) 2.189 4.544 ( 0.000 -0.981 0.605) 1.153 4.573 ( 0.000 -3.820 -2.679) 4.665 4.703 ( 0.000 -9.986 5.014) 11.174 4.794 ( 0.000 -5.777 -0.400) 5.790 5.194 ( 0.000 9.876 -0.309) 9.881 5.207 ( 0.000 8.315 -1.766) 8.500 5.365 ( 0.000 2.613 2.072) 3.334 5.436 ( 0.000 3.116 -0.501) 3.156 5.709 ( 0.000 -1.896 0.164) 1.904 5.754 ( 0.000 -2.106 -1.942) 2.865 5.889 ( 0.000 -0.449 3.353) 3.383 6.010 ( 0.000 -2.828 -1.328) 3.124 6.876 ( 0.000 -2.040 0.562) 2.116 6.927 ( 0.000 4.927 -0.243) 4.933 6.938 ( 0.000 5.732 -0.113) 5.733 6.944 ( 0.000 5.606 0.681) 5.647 7.016 ( 0.000 2.181 -0.344) 2.208 7.021 ( 0.000 8.027 -0.313) 8.033 7.057 ( 0.000 -0.529 1.250) 1.357 7.098 ( 0.000 -1.667 0.095) 1.670 7.505 ( 0.000 -3.120 -0.550) 3.168 7.519 ( 0.000 -2.697 -0.807) 2.815 7.652 ( 0.000 -3.161 0.845) 3.271 7.654 ( 0.000 -3.127 0.603) 3.184 12.205 ( 0.000 -2.223 0.983) 2.431 12.248 ( 0.000 -2.758 -0.602) 2.823 12.249 ( 0.000 -2.677 0.118) 2.679 12.263 ( 0.000 -2.609 -0.342) 2.632 14.956 ( 0.000 -0.908 3.244) 3.368 15.118 ( 0.000 -1.784 -2.806) 3.325 15.533 ( 0.000 -13.637 7.038) 15.346 15.622 ( 0.000 -13.035 0.356) 13.040 15.867 ( 0.000 -1.315 2.300) 2.650 15.926 ( 0.000 2.196 -0.230) 2.208 16.011 ( 0.000 7.059 0.951) 7.123 16.066 ( 0.000 -1.339 -0.968) 1.652 16.281 ( 0.000 -3.563 -0.615) 3.616 16.290 ( 0.000 -1.052 -0.593) 1.207 16.388 ( 0.000 9.663 1.359) 9.758 16.656 ( 0.000 13.885 -14.643) 20.179 ======================= Grid point 57 (22/48) ======================= q-point: ( 0.17 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 6.933 8.419 5.298) 12.125 0.770 ( 12.253 14.206 7.843) 20.334 0.902 ( -1.057 -2.451 -8.186) 8.611 1.078 ( 4.840 0.767 -0.773) 4.961 1.183 ( 2.716 5.355 0.407) 6.018 1.261 ( 19.087 12.129 -1.089) 22.641 1.319 ( 12.425 -1.451 -0.011) 12.510 1.376 ( 9.473 3.202 1.427) 10.101 1.580 ( -3.327 6.483 3.845) 8.239 1.596 ( 0.875 5.939 1.172) 6.117 1.651 ( 1.764 6.994 1.595) 7.387 1.764 ( 2.637 -0.289 2.546) 3.677 1.900 ( -0.741 1.446 4.140) 4.447 1.945 ( -1.790 12.848 1.002) 13.010 1.969 ( -0.898 9.766 2.050) 10.019 2.021 ( -2.547 1.621 1.278) 3.279 2.139 ( 0.220 3.771 1.044) 3.919 2.155 ( 0.147 1.069 0.379) 1.143 2.179 ( 4.531 4.974 4.462) 8.073 2.248 ( 3.893 5.654 0.281) 6.871 2.277 ( 1.670 0.848 0.505) 1.940 2.350 ( -0.538 7.854 4.492) 9.064 2.457 ( 1.549 6.629 1.019) 6.884 2.525 ( 0.590 1.483 -2.550) 3.009 2.568 ( 2.259 2.388 -4.857) 5.865 2.648 ( 3.142 6.996 -5.520) 9.450 2.734 ( -2.205 11.641 -10.332) 15.720 2.870 ( 0.197 1.758 -3.123) 3.589 2.935 ( -5.170 0.730 -2.303) 5.707 3.018 ( -2.769 -1.312 -3.405) 4.581 3.081 ( -1.694 2.558 1.542) 3.434 3.188 ( -4.945 5.174 -1.730) 7.363 3.424 ( -0.653 -2.000 6.686) 7.009 3.587 ( -2.450 0.841 6.780) 7.258 3.615 ( 1.417 -0.126 -0.163) 1.432 3.697 ( 0.778 13.329 -0.622) 13.366 3.735 ( -2.305 0.281 -0.769) 2.446 3.745 ( 2.937 6.232 1.039) 6.967 3.794 ( -4.049 5.368 -1.904) 6.988 3.870 ( -1.826 5.176 0.270) 5.496 3.896 ( 1.627 -1.531 -2.683) 3.492 3.961 ( -0.564 -0.489 -1.588) 1.755 4.058 ( -10.556 5.057 4.650) 12.595 4.219 ( -9.148 1.607 -2.782) 9.695 4.568 ( 2.638 -6.645 2.144) 7.464 4.589 ( 0.791 -2.684 7.468) 7.974 4.755 ( 1.466 -7.272 -4.628) 8.744 4.985 ( 9.080 -11.652 -8.487) 17.037 5.199 ( 0.513 9.017 -0.010) 9.032 5.223 ( 2.775 10.157 -0.550) 10.544 5.390 ( 1.890 3.992 -0.138) 4.419 5.437 ( -0.078 4.060 -0.795) 4.138 5.747 ( 3.769 -3.043 1.064) 4.960 5.797 ( 3.135 -3.398 -0.184) 4.626 5.891 ( 0.332 -1.410 3.224) 3.535 6.002 ( -0.797 -3.262 -1.101) 3.534 6.885 ( 0.831 -1.926 0.610) 2.185 6.924 ( -0.266 5.334 0.528) 5.366 6.940 ( 0.105 4.982 -0.332) 4.994 6.947 ( 0.110 6.351 -0.025) 6.352 6.975 ( -2.854 7.257 0.586) 7.820 7.008 ( -1.003 0.902 -0.302) 1.382 7.059 ( -0.599 1.417 0.338) 1.576 7.081 ( -1.541 -0.380 0.295) 1.614 7.514 ( -0.446 -3.153 -0.493) 3.222 7.545 ( 2.124 -5.913 -2.644) 6.817 7.607 ( -3.677 -2.971 0.474) 4.751 7.626 ( -2.382 -3.608 0.069) 4.324 12.209 ( 0.183 -2.349 0.605) 2.433 12.232 ( -0.774 -2.705 -0.138) 2.816 12.272 ( 1.907 -2.542 0.067) 3.179 12.287 ( 1.983 -2.796 -0.341) 3.445 14.974 ( 1.892 -1.055 3.207) 3.870 15.122 ( 0.305 -2.093 -2.076) 2.964 15.493 ( -2.843 -10.310 5.830) 12.180 15.605 ( -2.047 -12.830 -0.121) 12.993 15.899 ( 2.043 -1.250 0.751) 2.510 15.926 ( 0.040 1.894 -0.384) 1.933 16.010 ( 0.128 8.015 1.061) 8.086 16.072 ( 0.254 1.451 -0.942) 1.748 16.260 ( -0.400 -3.496 0.408) 3.542 16.338 ( -0.329 0.918 -1.531) 1.815 16.392 ( 3.678 4.838 1.749) 6.324 16.660 ( 0.167 7.542 -11.516) 13.767 ======================= Grid point 58 (23/48) ======================= q-point: ( 0.33 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 12.519 3.378 -1.560) 13.061 0.902 ( 0.291 -1.837 -5.555) 5.858 1.027 ( 13.537 10.245 5.396) 17.814 1.156 ( 3.165 -3.865 0.392) 5.011 1.225 ( 1.366 4.096 -0.689) 4.373 1.352 ( -2.211 0.149 -2.859) 3.617 1.465 ( 1.322 1.514 -0.389) 2.047 1.571 ( -0.381 3.810 -1.131) 3.993 1.602 ( 5.199 -2.903 -1.112) 6.058 1.658 ( -0.412 4.258 2.215) 4.817 1.708 ( 8.940 5.791 -1.438) 10.748 1.835 ( -0.238 7.476 0.713) 7.513 1.905 ( 2.033 3.356 1.981) 4.395 1.938 ( -0.785 11.240 0.875) 11.301 1.968 ( 3.913 6.446 5.615) 9.402 1.998 ( 3.973 9.792 1.906) 10.738 2.142 ( 2.225 -1.091 2.445) 3.482 2.198 ( 3.461 2.770 2.197) 4.948 2.250 ( 1.533 4.756 3.728) 6.235 2.295 ( 5.689 3.097 0.891) 6.539 2.377 ( 3.990 2.608 2.252) 5.272 2.406 ( 4.897 6.634 2.340) 8.571 2.471 ( 4.039 7.820 3.426) 9.445 2.511 ( -1.951 2.061 0.632) 2.908 2.645 ( 1.987 7.570 -3.244) 8.472 2.706 ( 0.475 7.181 -5.947) 9.336 2.724 ( 2.057 3.712 -5.351) 6.830 2.810 ( -5.968 3.903 -4.180) 8.266 2.875 ( -0.470 -2.602 -0.384) 2.672 2.940 ( -4.993 5.090 -0.185) 7.132 3.055 ( -1.779 5.966 -1.528) 6.410 3.079 ( -4.119 5.159 -0.521) 6.622 3.409 ( -0.596 -2.770 4.782) 5.558 3.531 ( -4.888 -2.637 5.043) 7.502 3.649 ( 0.828 1.473 -0.808) 1.873 3.669 ( -2.489 1.397 -0.025) 2.855 3.710 ( -0.163 10.771 0.017) 10.772 3.732 ( -0.338 3.591 -1.342) 3.849 3.777 ( -2.677 8.108 0.814) 8.577 3.810 ( -0.991 3.677 -1.876) 4.246 3.899 ( -2.617 7.765 2.720) 8.634 3.924 ( 0.876 4.589 -0.448) 4.693 4.009 ( 1.138 -2.080 -0.750) 2.487 4.084 ( -5.014 0.813 -2.712) 5.758 4.575 ( 0.096 -4.270 2.836) 5.128 4.609 ( -0.325 -6.326 5.063) 8.109 4.802 ( 3.633 -8.412 -5.932) 10.915 4.993 ( -4.899 -9.777 -8.256) 13.702 5.272 ( 5.491 8.650 -0.227) 10.248 5.292 ( 4.212 10.801 -0.751) 11.618 5.406 ( -0.535 6.074 -0.763) 6.145 5.426 ( -1.358 6.644 -1.269) 6.899 5.810 ( 2.220 -3.218 2.570) 4.678 5.841 ( 1.232 -3.611 2.343) 4.478 5.912 ( 2.123 -4.001 2.015) 4.957 5.984 ( -1.123 -4.264 -0.580) 4.448 6.899 ( 0.287 -0.327 0.693) 0.818 6.918 ( -0.784 4.307 1.373) 4.588 6.937 ( 0.287 3.364 -0.971) 3.513 6.941 ( -0.209 6.403 0.017) 6.407 6.947 ( -0.545 8.166 -0.030) 8.184 6.994 ( -0.353 -0.827 -0.144) 0.911 7.031 ( -1.861 2.994 -0.085) 3.527 7.052 ( -1.506 0.008 -0.026) 1.506 7.507 ( -0.198 -4.012 -0.108) 4.018 7.525 ( -2.339 -4.108 0.082) 4.728 7.565 ( -1.156 -3.434 -0.979) 3.753 7.594 ( -1.195 -5.748 -2.441) 6.359 12.210 ( -0.038 -2.314 0.318) 2.336 12.219 ( -0.598 -2.494 0.050) 2.565 12.311 ( 1.879 -2.682 0.160) 3.279 12.322 ( 1.421 -2.904 -0.192) 3.239 15.023 ( 3.144 -1.542 3.077) 4.662 15.119 ( -0.898 -2.473 0.196) 2.639 15.458 ( -0.393 -8.737 2.514) 9.100 15.549 ( -3.606 -11.798 -0.738) 12.359 15.923 ( 0.667 0.775 -0.241) 1.051 15.928 ( 0.159 1.583 -0.444) 1.652 16.019 ( 0.748 10.383 0.880) 10.447 16.065 ( -1.054 7.457 -0.780) 7.571 16.260 ( 0.269 -4.688 0.546) 4.728 16.298 ( -2.187 0.199 0.032) 2.196 16.501 ( 6.164 -0.474 -0.289) 6.189 16.650 ( -1.460 1.050 -6.331) 6.582 ======================= Grid point 59 (24/48) ======================= q-point: (-0.50 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( -5.755 -1.066 -2.869) 6.519 0.863 ( 5.755 -1.066 -2.869) 6.519 1.209 ( -2.726 -2.372 -2.360) 4.316 1.209 ( 2.726 -2.372 -2.360) 4.316 1.241 ( -8.714 8.128 3.253) 12.352 1.241 ( 8.714 8.128 3.253) 12.352 1.524 ( -4.051 2.535 -4.392) 6.491 1.524 ( 4.051 2.535 -4.392) 6.491 1.638 ( -0.903 -0.581 1.887) 2.171 1.638 ( 0.903 -0.581 1.887) 2.171 1.795 ( -2.197 6.269 0.263) 6.648 1.795 ( 2.197 6.269 0.263) 6.648 1.934 ( -0.714 3.597 2.572) 4.479 1.934 ( 0.714 3.597 2.572) 4.479 2.005 ( -3.848 7.199 0.323) 8.169 2.005 ( 3.848 7.199 0.323) 8.169 2.242 ( -0.419 3.051 2.145) 3.753 2.242 ( 0.419 3.051 2.145) 3.753 2.336 ( -6.516 2.908 2.185) 7.462 2.336 ( 6.516 2.908 2.185) 7.462 2.440 ( -3.723 4.241 0.626) 5.678 2.440 ( 3.723 4.241 0.626) 5.678 2.524 ( -10.592 3.683 3.220) 11.667 2.524 ( 10.592 3.683 3.220) 11.667 2.641 ( -7.932 7.263 1.914) 10.923 2.641 ( 7.932 7.263 1.914) 10.923 2.753 ( -3.389 9.306 -4.926) 11.062 2.753 ( 3.389 9.306 -4.926) 11.062 2.873 ( -0.960 -0.676 -0.355) 1.227 2.873 ( 0.960 -0.676 -0.355) 1.227 3.048 ( -1.709 7.371 -3.357) 8.278 3.048 ( 1.709 7.371 -3.357) 8.278 3.431 ( -3.752 -3.808 3.644) 6.469 3.431 ( 3.752 -3.808 3.644) 6.469 3.647 ( -0.612 2.443 1.205) 2.792 3.647 ( 0.612 2.443 1.205) 2.792 3.722 ( -1.544 9.149 -0.015) 9.278 3.722 ( 1.544 9.149 -0.015) 9.278 3.777 ( -2.641 1.377 -2.005) 3.590 3.777 ( 2.641 1.377 -2.005) 3.590 3.905 ( -2.175 10.510 0.254) 10.735 3.905 ( 2.175 10.510 0.254) 10.735 4.032 ( -1.348 -3.035 -0.736) 3.402 4.032 ( 1.348 -3.035 -0.736) 3.402 4.588 ( -1.242 -5.200 3.012) 6.136 4.588 ( 1.242 -5.200 3.012) 6.136 4.888 ( -5.417 -9.419 -6.807) 12.822 4.888 ( 5.417 -9.419 -6.807) 12.822 5.350 ( -0.966 10.296 -1.259) 10.417 5.350 ( 0.966 10.296 -1.259) 10.417 5.387 ( -1.182 7.109 -0.332) 7.214 5.387 ( 1.182 7.109 -0.332) 7.214 5.839 ( -1.053 -3.227 3.355) 4.772 5.839 ( 1.053 -3.227 3.355) 4.772 5.956 ( -2.010 -4.952 0.333) 5.355 5.956 ( 2.010 -4.952 0.333) 5.355 6.902 ( -0.479 2.845 0.705) 2.970 6.902 ( 0.479 2.845 0.705) 2.970 6.938 ( -0.216 6.029 -0.443) 6.049 6.938 ( 0.216 6.029 -0.443) 6.049 6.970 ( -2.127 1.381 0.481) 2.581 6.970 ( 2.127 1.381 0.481) 2.581 7.025 ( -1.130 1.545 -0.534) 1.987 7.025 ( 1.130 1.545 -0.534) 1.987 7.504 ( -0.127 -3.911 0.287) 3.924 7.504 ( 0.127 -3.911 0.287) 3.924 7.567 ( -1.289 -4.721 -1.856) 5.234 7.567 ( 1.289 -4.721 -1.856) 5.234 12.211 ( -0.233 -2.340 0.171) 2.358 12.211 ( 0.233 -2.340 0.171) 2.358 12.333 ( -0.337 -2.860 0.006) 2.879 12.333 ( 0.337 -2.860 0.006) 2.879 15.083 ( -2.885 -2.209 2.370) 4.338 15.083 ( 2.885 -2.209 2.370) 4.338 15.484 ( -2.864 -9.868 -0.230) 10.278 15.484 ( 2.864 -9.868 -0.230) 10.278 15.929 ( -0.075 1.584 -0.384) 1.631 15.929 ( 0.075 1.584 -0.384) 1.631 16.039 ( -1.406 11.123 0.032) 11.211 16.039 ( 1.406 11.123 0.032) 11.211 16.270 ( -0.892 -4.045 0.302) 4.153 16.270 ( 0.892 -4.045 0.302) 4.153 16.599 ( -4.029 -0.919 -2.503) 4.831 16.599 ( 4.029 -0.919 -2.503) 4.831 ======================= Grid point 63 (25/48) ======================= q-point: ( 0.00 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 0.000 7.731 -0.234) 7.735 0.800 ( 0.000 -4.224 -7.678) 8.763 1.012 ( 0.000 -3.679 0.704) 3.746 1.040 ( 0.000 9.516 4.014) 10.328 1.053 ( 0.000 4.065 5.004) 6.447 1.297 ( 0.000 13.638 -2.639) 13.891 1.514 ( 0.000 10.371 -3.280) 10.878 1.551 ( 0.000 12.259 -3.525) 12.755 1.676 ( 0.000 6.134 1.111) 6.234 1.766 ( 0.000 4.029 -2.831) 4.924 1.780 ( 0.000 6.404 10.031) 11.901 1.795 ( 0.000 5.424 5.354) 7.622 1.878 ( 0.000 2.073 8.463) 8.714 2.054 ( 0.000 -5.729 1.270) 5.868 2.069 ( 0.000 -0.008 -1.625) 1.625 2.146 ( 0.000 4.112 1.608) 4.415 2.151 ( 0.000 -1.317 -2.983) 3.261 2.221 ( 0.000 -1.275 -2.373) 2.694 2.229 ( 0.000 4.268 -0.543) 4.303 2.295 ( 0.000 3.195 -1.269) 3.438 2.322 ( 0.000 6.842 2.087) 7.153 2.461 ( 0.000 6.874 5.049) 8.529 2.522 ( 0.000 -0.430 -2.048) 2.092 2.634 ( 0.000 0.958 3.160) 3.302 2.708 ( 0.000 7.918 -1.276) 8.020 2.780 ( 0.000 14.934 2.787) 15.192 2.857 ( 0.000 3.953 1.255) 4.147 2.905 ( 0.000 -3.346 -2.668) 4.280 3.077 ( 0.000 0.528 -0.156) 0.551 3.111 ( 0.000 5.833 -9.317) 10.993 3.143 ( 0.000 9.526 -10.200) 13.956 3.352 ( 0.000 3.502 -6.810) 7.658 3.394 ( 0.000 -1.116 5.364) 5.479 3.577 ( 0.000 -0.651 -1.482) 1.618 3.670 ( 0.000 1.857 4.106) 4.507 3.692 ( 0.000 -7.611 -4.224) 8.704 3.732 ( 0.000 -2.987 -3.729) 4.778 3.754 ( 0.000 -3.044 1.699) 3.486 3.926 ( 0.000 1.355 3.712) 3.951 3.965 ( 0.000 4.610 -1.011) 4.719 4.088 ( 0.000 14.571 0.389) 14.577 4.111 ( 0.000 6.875 0.401) 6.887 4.279 ( 0.000 11.451 7.634) 13.763 4.376 ( 0.000 -0.121 0.758) 0.768 4.535 ( 0.000 2.243 -2.747) 3.546 4.571 ( 0.000 2.806 3.753) 4.686 4.654 ( 0.000 4.954 -5.085) 7.099 4.696 ( 0.000 -2.735 -0.694) 2.822 5.381 ( 0.000 1.681 1.023) 1.968 5.384 ( 0.000 6.554 -0.077) 6.555 5.437 ( 0.000 8.924 0.247) 8.927 5.496 ( 0.000 2.407 -1.286) 2.729 5.664 ( 0.000 -1.546 -0.849) 1.764 5.695 ( 0.000 -2.947 -2.228) 3.695 5.880 ( 0.000 -0.680 2.439) 2.532 5.944 ( 0.000 -3.156 -0.108) 3.157 6.823 ( 0.000 -2.285 -0.185) 2.292 6.885 ( 0.000 -3.406 -1.820) 3.862 6.949 ( 0.000 -4.312 0.951) 4.415 6.955 ( 0.000 -3.900 1.693) 4.252 7.140 ( 0.000 7.436 -1.330) 7.554 7.143 ( 0.000 8.938 -1.345) 9.039 7.245 ( 0.000 10.670 1.877) 10.834 7.255 ( 0.000 9.367 1.577) 9.499 7.429 ( 0.000 -3.117 -0.080) 3.118 7.450 ( 0.000 -3.247 -0.753) 3.333 7.569 ( 0.000 -4.029 0.696) 4.089 7.573 ( 0.000 -3.770 0.522) 3.806 12.147 ( 0.000 -2.790 0.487) 2.832 12.175 ( 0.000 -3.662 -0.719) 3.731 12.180 ( 0.000 -3.310 0.412) 3.336 12.195 ( 0.000 -3.358 0.015) 3.358 14.940 ( 0.000 -0.204 2.687) 2.694 15.074 ( 0.000 -1.957 -2.178) 2.928 15.295 ( 0.000 -9.496 2.782) 9.895 15.335 ( 0.000 -12.920 0.525) 12.931 15.841 ( 0.000 -0.998 1.461) 1.770 15.922 ( 0.000 -2.341 -2.362) 3.325 16.038 ( 0.000 -1.609 2.763) 3.197 16.118 ( 0.000 -2.257 -0.930) 2.441 16.226 ( 0.000 4.114 1.843) 4.508 16.303 ( 0.000 2.528 -1.198) 2.797 16.607 ( 0.000 9.466 0.977) 9.516 16.821 ( 0.000 3.684 -7.889) 8.707 ======================= Grid point 64 (26/48) ======================= q-point: ( 0.17 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 5.219 7.069 -2.112) 9.037 0.825 ( 2.601 -2.589 -6.910) 7.824 1.009 ( 1.048 -3.777 2.376) 4.584 1.079 ( 4.839 6.592 2.723) 8.619 1.137 ( 5.335 2.957 3.885) 7.231 1.383 ( 6.358 8.878 -5.057) 12.034 1.520 ( 0.861 6.895 1.139) 7.041 1.589 ( 1.994 7.445 -3.011) 8.274 1.677 ( -0.167 4.909 0.162) 4.915 1.766 ( 1.623 6.740 3.729) 7.872 1.772 ( -1.036 3.748 -2.679) 4.722 1.867 ( 4.637 0.776 9.085) 10.230 1.927 ( 5.265 8.456 4.574) 10.961 2.027 ( 0.620 -3.682 1.181) 3.916 2.061 ( -3.025 1.814 1.310) 3.763 2.104 ( 1.172 4.601 2.168) 5.220 2.191 ( 1.760 3.382 -3.116) 4.923 2.214 ( 0.221 0.505 -2.127) 2.198 2.279 ( 1.399 -0.047 -3.171) 3.466 2.334 ( 3.392 3.823 -0.891) 5.188 2.369 ( 6.947 7.352 4.579) 11.103 2.503 ( 4.117 7.814 4.694) 10.002 2.574 ( 4.258 -0.670 0.092) 4.312 2.645 ( 1.944 5.945 0.705) 6.294 2.685 ( -1.784 8.524 -0.282) 8.713 2.805 ( 1.545 7.681 4.166) 8.874 2.847 ( -0.735 4.321 -1.734) 4.714 2.900 ( -0.356 1.805 -1.741) 2.533 3.007 ( -5.620 5.973 -7.012) 10.790 3.119 ( 0.659 2.024 -0.815) 2.280 3.141 ( -0.348 8.386 -8.486) 11.936 3.295 ( -5.637 3.723 -3.881) 7.790 3.383 ( -1.218 -1.526 4.131) 4.569 3.574 ( 0.491 -1.978 -2.058) 2.897 3.593 ( -4.772 -0.504 3.332) 5.842 3.668 ( -2.561 -5.400 -4.531) 7.500 3.753 ( 1.691 -2.245 0.413) 2.841 3.800 ( 1.258 -3.808 -0.871) 4.104 3.895 ( -3.070 -0.492 2.797) 4.182 3.942 ( -4.521 0.600 0.565) 4.595 4.079 ( -0.534 11.490 -0.086) 11.503 4.092 ( 1.044 15.026 -0.461) 15.069 4.262 ( -0.965 14.802 4.568) 15.521 4.359 ( -2.144 3.605 0.801) 4.270 4.507 ( -0.886 5.481 -0.201) 5.555 4.566 ( -0.583 1.684 4.584) 4.918 4.632 ( -0.698 -2.672 -4.595) 5.361 4.803 ( 4.995 -4.444 -4.037) 7.810 5.405 ( 2.945 8.161 0.622) 8.698 5.433 ( 4.169 4.206 -0.778) 5.972 5.469 ( 3.150 7.650 0.170) 8.275 5.515 ( 1.766 3.127 -1.020) 3.733 5.676 ( 1.749 -3.153 -0.106) 3.608 5.718 ( 1.797 -3.725 -1.186) 4.302 5.867 ( -1.329 -0.996 2.175) 2.737 5.926 ( -1.816 -3.449 -0.161) 3.901 6.832 ( 0.862 -2.380 0.018) 2.531 6.891 ( 0.495 -3.357 -1.536) 3.725 6.941 ( -1.411 -3.631 1.424) 4.148 6.949 ( -0.155 -4.416 0.631) 4.464 7.120 ( -1.317 8.062 -0.356) 8.177 7.143 ( -0.471 8.595 -1.539) 8.745 7.232 ( -1.493 8.932 1.947) 9.263 7.246 ( -0.966 10.394 1.105) 10.497 7.431 ( -0.094 -3.865 -0.528) 3.902 7.436 ( -1.288 -3.486 -0.560) 3.758 7.530 ( -3.354 -3.698 0.337) 5.004 7.542 ( -2.702 -3.675 0.252) 4.568 12.151 ( 0.239 -2.725 0.296) 2.751 12.165 ( -0.429 -3.146 -0.089) 3.176 12.203 ( 1.753 -3.581 0.079) 3.988 12.213 ( 1.595 -3.780 -0.051) 4.103 14.954 ( 1.415 -0.448 2.643) 3.031 15.073 ( -0.185 -2.125 -1.552) 2.638 15.285 ( -0.830 -8.971 2.358) 9.313 15.329 ( -0.736 -12.389 0.351) 12.416 15.864 ( 2.187 -1.544 0.823) 2.800 15.927 ( 0.434 -1.878 -2.212) 2.934 16.038 ( 0.159 -2.683 2.439) 3.630 16.111 ( -0.869 -3.784 -0.889) 3.983 16.238 ( 1.768 6.334 2.277) 6.959 16.357 ( 4.622 2.287 -2.149) 5.587 16.575 ( -3.023 9.161 1.509) 9.764 16.781 ( -3.847 3.578 -6.788) 8.583 ======================= Grid point 65 (27/48) ======================= q-point: ( 0.33 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 6.867 3.878 -3.910) 8.802 0.877 ( 1.972 -0.294 -4.648) 5.058 1.039 ( 2.304 -4.871 0.336) 5.399 1.144 ( -0.153 -6.212 -1.776) 6.462 1.268 ( 9.534 10.812 5.217) 15.331 1.487 ( 4.758 5.938 -4.169) 8.677 1.521 ( -1.063 4.615 2.268) 5.251 1.606 ( 0.171 4.473 -1.335) 4.671 1.663 ( -1.148 3.437 -0.908) 3.736 1.733 ( -2.712 2.413 -2.898) 4.645 1.830 ( 3.612 4.778 1.834) 6.264 1.909 ( -0.228 -2.025 4.702) 5.124 1.961 ( 0.084 0.959 1.639) 1.901 1.977 ( -3.178 0.753 3.716) 4.947 2.136 ( 1.774 1.588 -0.718) 2.487 2.139 ( 0.947 2.325 2.641) 3.644 2.236 ( 3.620 3.374 3.013) 5.793 2.293 ( 5.126 5.229 -1.127) 7.409 2.323 ( 7.776 11.417 -3.827) 14.334 2.391 ( 3.125 3.772 -1.022) 5.004 2.508 ( 5.203 4.619 3.636) 7.850 2.590 ( 3.446 11.593 4.861) 13.035 2.635 ( 0.740 5.450 2.354) 5.983 2.679 ( 4.423 5.432 0.904) 7.063 2.710 ( 3.532 4.075 -1.929) 5.727 2.795 ( -2.714 2.114 -0.634) 3.498 2.847 ( 0.950 6.406 2.005) 6.780 2.915 ( 1.569 8.093 -3.651) 9.016 2.932 ( -1.054 6.024 -5.826) 8.447 3.102 ( -5.457 7.799 -1.640) 9.659 3.137 ( 0.772 0.991 -0.906) 1.549 3.188 ( -2.918 4.173 -1.511) 5.311 3.355 ( -1.195 -1.263 1.730) 2.453 3.489 ( -6.550 -0.859 2.076) 6.925 3.608 ( 2.454 -3.041 -1.999) 4.390 3.644 ( 1.161 -3.801 -3.036) 5.002 3.729 ( -4.380 0.161 2.498) 5.044 3.797 ( -1.026 -3.655 0.258) 3.805 3.820 ( -4.997 -2.577 -0.899) 5.694 3.850 ( -2.480 -4.189 -0.045) 4.868 4.110 ( 2.561 14.478 0.162) 14.704 4.126 ( 2.016 15.600 -0.069) 15.730 4.253 ( 0.077 16.943 2.257) 17.093 4.313 ( -2.494 10.076 0.534) 10.393 4.498 ( -0.175 2.661 0.804) 2.785 4.545 ( -1.746 0.570 4.337) 4.709 4.640 ( 2.003 -5.543 -5.190) 7.853 4.810 ( -3.695 -5.869 -4.980) 8.538 5.479 ( 4.317 9.701 0.317) 10.623 5.514 ( 3.821 7.207 -1.167) 8.240 5.535 ( 2.891 6.601 -0.382) 7.216 5.550 ( 1.763 4.745 -0.477) 5.084 5.724 ( 2.689 -4.741 0.764) 5.504 5.751 ( 1.634 -4.806 0.605) 5.112 5.834 ( -1.856 -2.563 1.553) 3.525 5.881 ( -2.785 -4.598 -0.194) 5.379 6.852 ( 1.171 -2.527 0.284) 2.799 6.898 ( -0.073 -3.278 -0.118) 3.281 6.910 ( -1.284 -3.044 -0.073) 3.305 6.938 ( -1.061 -4.234 -0.118) 4.366 7.104 ( -0.201 7.741 0.399) 7.754 7.130 ( -0.802 8.532 -0.666) 8.596 7.199 ( -1.562 7.829 1.447) 8.113 7.217 ( -1.923 9.469 0.681) 9.686 7.414 ( -0.870 -3.501 -0.329) 3.622 7.417 ( -1.104 -4.190 -0.367) 4.349 7.482 ( -1.454 -3.661 -0.494) 3.970 7.494 ( -1.991 -3.462 -0.495) 4.024 12.154 ( 0.094 -2.460 0.177) 2.469 12.159 ( -0.233 -2.642 0.096) 2.654 12.237 ( 1.550 -3.953 0.091) 4.247 12.243 ( 1.276 -4.200 -0.042) 4.390 14.990 ( 2.266 -1.121 2.418) 3.498 15.063 ( -1.023 -2.333 0.109) 2.549 15.273 ( -0.225 -8.398 1.206) 8.487 15.307 ( -1.430 -10.780 0.083) 10.874 15.909 ( 2.242 -1.684 0.001) 2.804 15.937 ( 0.516 -1.015 -1.298) 1.727 16.044 ( 0.455 -4.857 1.061) 4.993 16.086 ( -1.578 -5.469 -0.764) 5.743 16.291 ( 3.583 8.863 2.027) 9.772 16.422 ( 0.023 7.053 -3.266) 7.772 16.534 ( 0.903 4.196 2.267) 4.855 16.696 ( -4.875 2.504 -4.441) 7.054 ======================= Grid point 66 (28/48) ======================= q-point: (-0.50 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( -3.225 1.149 -3.205) 4.690 0.867 ( 3.225 1.149 -3.205) 4.690 1.099 ( -3.641 -5.888 -2.311) 7.298 1.099 ( 3.641 -5.888 -2.311) 7.298 1.439 ( -7.352 8.051 2.687) 11.229 1.439 ( 7.352 8.051 2.687) 11.229 1.575 ( -3.776 4.122 -2.556) 6.147 1.575 ( 3.776 4.122 -2.556) 6.147 1.678 ( -2.838 2.683 -1.334) 4.126 1.678 ( 2.838 2.683 -1.334) 4.126 1.881 ( -2.134 1.687 1.323) 3.025 1.881 ( 2.134 1.687 1.323) 3.025 1.954 ( -0.446 -0.202 4.679) 4.705 1.954 ( 0.446 -0.202 4.679) 4.705 2.142 ( -0.176 0.234 -0.249) 0.384 2.142 ( 0.176 0.234 -0.249) 0.384 2.297 ( -2.622 7.003 0.205) 7.481 2.297 ( 2.622 7.003 0.205) 7.481 2.436 ( -1.786 3.853 0.927) 4.347 2.436 ( 1.786 3.853 0.927) 4.347 2.600 ( -4.033 6.602 2.135) 8.025 2.600 ( 4.033 6.602 2.135) 8.025 2.665 ( -6.594 9.924 0.476) 11.924 2.665 ( 6.594 9.924 0.476) 11.924 2.771 ( -1.812 3.080 -2.324) 4.263 2.771 ( 1.812 3.080 -2.324) 4.263 2.910 ( -4.034 6.602 -0.501) 7.754 2.910 ( 4.034 6.602 -0.501) 7.754 2.965 ( -5.220 7.708 0.481) 9.321 2.965 ( 5.220 7.708 0.481) 9.321 3.163 ( -1.516 1.840 -1.613) 2.878 3.163 ( 1.516 1.840 -1.613) 2.878 3.376 ( -4.180 0.254 0.727) 4.250 3.376 ( 4.180 0.254 0.727) 4.250 3.652 ( -2.748 -2.155 0.147) 3.495 3.652 ( 2.748 -2.155 0.147) 3.495 3.713 ( -4.484 -1.503 -0.510) 4.757 3.713 ( 4.484 -1.503 -0.510) 4.757 3.812 ( -1.127 -5.204 -0.829) 5.388 3.812 ( 1.127 -5.204 -0.829) 5.388 4.144 ( -0.526 15.092 0.473) 15.109 4.144 ( 0.526 15.092 0.473) 15.109 4.270 ( -1.807 15.474 0.971) 15.609 4.270 ( 1.807 15.474 0.971) 15.609 4.509 ( -1.554 0.244 2.276) 2.767 4.509 ( 1.554 0.244 2.276) 2.767 4.713 ( -5.387 -5.871 -5.182) 9.505 4.713 ( 5.387 -5.871 -5.182) 9.505 5.539 ( -1.533 7.973 0.060) 8.120 5.539 ( 1.533 7.973 0.060) 8.120 5.567 ( -0.724 7.456 -0.905) 7.545 5.567 ( 0.724 7.456 -0.905) 7.545 5.760 ( -1.187 -3.812 1.577) 4.292 5.760 ( 1.187 -3.812 1.577) 4.292 5.831 ( -2.074 -5.994 0.150) 6.344 5.831 ( 2.074 -5.994 0.150) 6.344 6.875 ( -1.377 -2.689 0.572) 3.075 6.875 ( 1.377 -2.689 0.572) 3.075 6.916 ( -0.995 -3.576 -0.799) 3.798 6.916 ( 0.995 -3.576 -0.799) 3.798 7.112 ( -0.954 7.891 0.418) 7.960 7.112 ( 0.954 7.891 0.418) 7.960 7.189 ( -0.647 7.905 0.710) 7.963 7.189 ( 0.647 7.905 0.710) 7.963 7.406 ( -0.096 -3.570 -0.208) 3.577 7.406 ( 0.096 -3.570 -0.208) 3.577 7.472 ( -0.405 -3.568 -0.830) 3.686 7.472 ( 0.405 -3.568 -0.830) 3.686 12.156 ( -0.115 -2.359 0.160) 2.368 12.156 ( 0.115 -2.359 0.160) 2.368 12.254 ( -0.162 -4.250 0.018) 4.253 12.254 ( 0.162 -4.250 0.018) 4.253 15.033 ( -2.115 -1.951 1.697) 3.341 15.033 ( 2.115 -1.951 1.697) 3.341 15.282 ( -1.073 -9.050 0.215) 9.116 15.282 ( 1.073 -9.050 0.215) 9.116 15.938 ( -0.670 -0.854 -0.349) 1.140 15.938 ( 0.670 -0.854 -0.349) 1.140 16.059 ( -1.165 -6.208 -0.413) 6.330 16.059 ( 1.165 -6.208 -0.413) 6.330 16.365 ( -4.150 10.260 0.382) 11.074 16.365 ( 4.150 10.260 0.382) 11.074 16.604 ( -4.833 1.200 -1.703) 5.262 16.604 ( 4.833 1.200 -1.703) 5.262 ======================= Grid point 70 (29/48) ======================= q-point: ( 0.00 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 0.000 3.125 -5.665) 6.469 0.748 ( 0.000 -1.034 -7.052) 7.127 0.967 ( 0.000 -0.746 -0.217) 0.777 0.974 ( 0.000 -1.592 1.214) 2.002 1.413 ( 0.000 14.249 4.867) 15.057 1.541 ( 0.000 4.897 -0.459) 4.918 1.662 ( 0.000 10.000 0.172) 10.002 1.735 ( 0.000 3.931 0.406) 3.952 1.748 ( 0.000 -0.531 3.067) 3.113 1.802 ( 0.000 0.798 -1.818) 1.985 1.856 ( 0.000 -0.954 -0.206) 0.976 1.857 ( 0.000 3.627 4.195) 5.546 1.895 ( 0.000 -5.160 0.475) 5.182 1.944 ( 0.000 -7.816 -1.635) 7.985 2.000 ( 0.000 1.446 -1.550) 2.120 2.080 ( 0.000 -6.103 -0.809) 6.156 2.249 ( 0.000 4.546 -7.035) 8.376 2.249 ( 0.000 6.267 6.123) 8.761 2.311 ( 0.000 1.109 -7.311) 7.395 2.338 ( 0.000 0.820 1.974) 2.138 2.391 ( 0.000 0.470 5.237) 5.258 2.427 ( 0.000 -6.035 6.894) 9.162 2.564 ( 0.000 3.004 3.798) 4.842 2.623 ( 0.000 -1.262 1.230) 1.762 2.907 ( 0.000 6.871 3.401) 7.667 2.935 ( 0.000 4.721 -0.329) 4.733 2.972 ( 0.000 4.664 -0.891) 4.748 3.002 ( 0.000 2.970 0.894) 3.101 3.088 ( 0.000 3.279 2.415) 4.072 3.181 ( 0.000 -1.279 -3.146) 3.396 3.279 ( 0.000 3.805 -9.811) 10.523 3.329 ( 0.000 -2.637 -11.213) 11.519 3.403 ( 0.000 1.905 -1.192) 2.247 3.513 ( 0.000 -8.087 -3.764) 8.920 3.624 ( 0.000 3.659 -2.955) 4.704 3.673 ( 0.000 -1.277 -4.612) 4.786 3.730 ( 0.000 0.615 3.708) 3.758 3.732 ( 0.000 1.731 3.703) 4.088 3.903 ( 0.000 -1.395 5.571) 5.743 3.936 ( 0.000 -3.584 4.329) 5.620 4.212 ( 0.000 2.112 -0.930) 2.308 4.235 ( 0.000 0.344 -2.549) 2.572 4.420 ( 0.000 3.196 4.009) 5.127 4.459 ( 0.000 1.188 2.554) 2.817 4.668 ( 0.000 6.937 -0.323) 6.945 4.686 ( 0.000 5.544 1.196) 5.672 4.738 ( 0.000 5.740 0.912) 5.812 4.774 ( 0.000 3.374 -1.954) 3.899 5.387 ( 0.000 0.770 1.387) 1.586 5.427 ( 0.000 -1.706 0.659) 1.828 5.517 ( 0.000 0.123 -2.374) 2.377 5.546 ( 0.000 -1.220 -2.729) 2.989 5.707 ( 0.000 5.107 -1.193) 5.244 5.708 ( 0.000 4.764 -1.099) 4.889 5.846 ( 0.000 -2.382 1.922) 3.061 5.869 ( 0.000 -4.046 0.806) 4.125 6.800 ( 0.000 0.513 -0.156) 0.536 6.837 ( 0.000 -1.155 -1.121) 1.610 6.856 ( 0.000 -3.280 0.424) 3.307 6.873 ( 0.000 -3.097 0.210) 3.104 7.266 ( 0.000 3.341 -0.219) 3.348 7.279 ( 0.000 2.452 -0.583) 2.521 7.361 ( 0.000 1.499 -0.556) 1.599 7.378 ( 0.000 0.873 -0.843) 1.214 7.409 ( 0.000 0.113 -0.521) 0.533 7.418 ( 0.000 0.219 -0.749) 0.780 7.527 ( 0.000 0.826 2.653) 2.779 7.532 ( 0.000 0.308 2.379) 2.399 12.102 ( 0.000 -1.102 -0.218) 1.123 12.111 ( 0.000 -1.964 -0.587) 2.050 12.128 ( 0.000 -1.162 0.633) 1.323 12.136 ( 0.000 -1.825 0.363) 1.861 14.965 ( 0.000 3.006 1.694) 3.450 15.046 ( 0.000 -1.387 -1.425) 1.989 15.111 ( 0.000 -6.456 1.560) 6.641 15.133 ( 0.000 -5.348 0.719) 5.396 15.833 ( 0.000 0.493 0.365) 0.614 15.865 ( 0.000 -2.401 -1.069) 2.628 16.008 ( 0.000 -0.507 1.361) 1.452 16.034 ( 0.000 -3.068 0.124) 3.071 16.336 ( 0.000 3.586 1.039) 3.733 16.357 ( 0.000 1.418 0.103) 1.421 16.771 ( 0.000 5.720 -0.938) 5.796 16.845 ( 0.000 -1.251 -3.746) 3.949 ======================= Grid point 71 (30/48) ======================= q-point: ( 0.17 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 3.466 2.903 -5.988) 7.503 0.789 ( 3.868 -1.223 -6.586) 7.735 0.969 ( 0.575 0.155 0.379) 0.706 1.007 ( 2.074 -3.222 -0.282) 3.842 1.427 ( 2.137 12.892 4.063) 13.685 1.545 ( 0.840 3.672 -1.995) 4.263 1.632 ( -2.184 4.744 1.659) 5.480 1.697 ( -1.249 0.173 2.833) 3.101 1.761 ( -0.121 2.310 -0.562) 2.380 1.788 ( -2.900 0.917 2.501) 3.937 1.810 ( 0.232 -0.867 -3.550) 3.661 1.869 ( -0.739 -3.170 1.532) 3.598 1.963 ( 4.330 2.349 5.127) 7.110 2.006 ( 2.698 -0.335 -1.523) 3.116 2.079 ( 6.387 -1.539 -2.748) 7.121 2.113 ( 0.954 -4.225 -0.705) 4.389 2.269 ( 2.315 4.478 1.329) 5.214 2.274 ( 4.911 5.601 -1.102) 7.531 2.303 ( 4.187 1.525 -1.389) 4.667 2.381 ( 2.613 -2.303 -0.500) 3.519 2.450 ( 5.486 1.266 4.548) 7.238 2.495 ( 5.607 -3.563 3.850) 7.678 2.613 ( 4.772 3.677 2.819) 6.651 2.681 ( 5.450 -1.167 -0.536) 5.599 2.885 ( -1.776 8.381 2.815) 9.018 2.942 ( 0.421 4.869 -0.201) 4.891 2.973 ( 0.034 5.246 0.538) 5.273 3.010 ( 0.253 1.150 0.024) 1.178 3.075 ( -1.143 3.834 0.818) 4.084 3.156 ( -2.259 -1.022 -2.954) 3.856 3.256 ( -2.421 2.522 -6.000) 6.944 3.306 ( -2.480 -1.281 -10.044) 10.424 3.393 ( -0.754 2.869 0.176) 2.971 3.512 ( 0.073 -7.564 -3.695) 8.418 3.567 ( -3.404 1.195 -2.591) 4.441 3.588 ( -5.626 -0.585 -1.521) 5.858 3.741 ( 0.536 1.138 2.007) 2.368 3.764 ( -0.160 -0.278 2.245) 2.268 3.874 ( -3.223 -0.486 4.353) 5.438 3.907 ( -4.222 -2.627 3.575) 6.124 4.217 ( 1.833 1.834 -1.163) 2.842 4.235 ( 0.857 0.103 -2.431) 2.579 4.409 ( -0.970 3.174 3.264) 4.656 4.455 ( -0.443 0.280 1.269) 1.373 4.667 ( -0.286 6.842 0.723) 6.886 4.678 ( -0.781 5.859 1.284) 6.049 4.728 ( -0.660 7.993 0.180) 8.022 4.796 ( 1.062 1.225 -1.708) 2.355 5.446 ( 5.439 0.763 0.782) 5.548 5.483 ( 5.329 -1.252 0.166) 5.477 5.546 ( 2.852 -0.127 -1.762) 3.354 5.575 ( 2.870 -1.562 -2.300) 3.996 5.699 ( -0.444 5.449 -0.535) 5.493 5.711 ( -0.053 4.549 -0.905) 4.638 5.831 ( -1.484 -2.450 1.681) 3.322 5.853 ( -1.723 -3.756 0.662) 4.185 6.805 ( 0.518 0.328 -0.059) 0.616 6.841 ( 0.281 -1.229 -1.019) 1.621 6.855 ( -0.098 -3.418 0.307) 3.433 6.866 ( -0.693 -2.731 0.153) 2.821 7.248 ( -1.682 3.302 0.227) 3.713 7.269 ( -1.084 1.770 -0.419) 2.117 7.333 ( -2.680 1.514 -0.128) 3.081 7.352 ( -2.724 -0.244 -0.846) 2.863 7.402 ( -0.451 0.655 -0.535) 0.958 7.420 ( 0.197 0.053 -1.049) 1.068 7.494 ( -2.743 1.792 2.360) 4.038 7.512 ( -2.012 0.514 1.812) 2.756 12.109 ( 0.678 -0.866 -0.191) 1.116 12.116 ( 0.492 -1.272 -0.349) 1.408 12.139 ( 1.034 -1.800 0.452) 2.124 12.146 ( 0.881 -2.139 0.313) 2.334 14.974 ( 0.905 2.799 1.686) 3.391 15.046 ( -0.013 -0.759 -1.070) 1.312 15.109 ( -0.174 -6.740 1.499) 6.907 15.129 ( -0.389 -5.406 0.714) 5.467 15.847 ( 1.375 0.174 -0.029) 1.386 15.874 ( 0.964 -2.285 -1.371) 2.834 15.996 ( -1.203 -0.774 1.483) 2.060 16.019 ( -1.467 -3.084 0.281) 3.426 16.368 ( 3.348 4.203 0.959) 5.458 16.402 ( 4.271 0.885 -0.289) 4.372 16.737 ( -3.371 5.695 -0.676) 6.652 16.809 ( -3.630 -1.020 -3.341) 5.038 ======================= Grid point 72 (31/48) ======================= q-point: ( 0.33 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 4.684 2.435 -5.417) 7.564 0.874 ( 4.612 -1.019 -5.558) 7.294 0.971 ( -0.631 -0.328 -0.924) 1.166 1.024 ( -0.718 -4.492 -1.846) 4.909 1.502 ( 5.310 9.909 2.561) 11.530 1.581 ( 2.363 2.591 -2.135) 4.106 1.612 ( 0.718 3.014 1.173) 3.313 1.695 ( -0.026 -2.930 1.311) 3.210 1.729 ( -1.810 4.872 -0.457) 5.217 1.749 ( -1.225 2.394 -1.142) 2.921 1.833 ( 0.977 -2.905 -0.099) 3.066 1.858 ( -0.632 -3.855 -0.236) 3.914 1.995 ( 0.081 3.656 5.224) 6.377 2.020 ( -0.747 3.434 1.802) 3.950 2.100 ( -1.225 -3.801 -0.082) 3.995 2.109 ( -0.971 -2.902 -0.605) 3.119 2.339 ( 4.712 4.916 3.660) 7.731 2.414 ( 3.947 -1.236 1.851) 4.531 2.443 ( 6.435 5.350 0.771) 8.404 2.489 ( 5.218 6.220 0.359) 8.127 2.536 ( 7.020 -3.141 0.394) 7.701 2.615 ( 8.186 -4.083 -0.393) 9.156 2.708 ( 4.140 4.836 -0.669) 6.401 2.778 ( 3.425 -0.814 -2.791) 4.493 2.873 ( 0.994 9.729 2.439) 10.079 2.928 ( -1.979 6.757 0.176) 7.043 2.984 ( 1.141 2.614 1.252) 3.115 3.000 ( -0.574 0.055 -1.371) 1.487 3.057 ( -0.505 4.956 -1.456) 5.190 3.122 ( -0.907 -1.552 -0.429) 1.848 3.195 ( -4.298 0.307 -2.742) 5.107 3.220 ( -5.655 0.061 -3.333) 6.565 3.405 ( 1.994 5.127 -0.456) 5.520 3.497 ( -3.589 1.102 -1.749) 4.142 3.529 ( 1.567 -5.652 -1.830) 6.144 3.543 ( 0.648 -2.813 -2.601) 3.886 3.730 ( -2.511 0.042 2.394) 3.470 3.735 ( -0.800 -0.939 1.387) 1.857 3.792 ( -4.710 -0.825 2.124) 5.233 3.797 ( -6.046 -0.897 2.426) 6.576 4.272 ( 3.219 1.487 -0.846) 3.646 4.290 ( 4.495 0.644 -1.327) 4.731 4.386 ( -1.535 2.476 1.928) 3.493 4.438 ( -1.584 -1.174 -0.418) 2.015 4.661 ( -0.158 7.344 1.741) 7.549 4.669 ( 0.530 6.196 0.162) 6.221 4.708 ( -1.640 9.149 -0.372) 9.302 4.783 ( -2.696 1.206 -1.845) 3.482 5.556 ( 5.595 0.776 0.196) 5.652 5.589 ( 4.705 0.306 -1.043) 4.829 5.616 ( 4.366 -2.856 -0.047) 5.218 5.640 ( 3.461 -2.573 -0.821) 4.390 5.691 ( -0.585 5.064 0.208) 5.102 5.705 ( -0.227 5.567 -0.504) 5.595 5.793 ( -2.484 -2.131 0.881) 3.389 5.807 ( -3.129 -2.781 0.327) 4.199 6.817 ( 0.678 -0.237 0.071) 0.721 6.843 ( -0.187 -1.433 -0.401) 1.499 6.850 ( -0.726 -1.990 -0.266) 2.135 6.852 ( -0.288 -3.212 -0.056) 3.225 7.218 ( -0.995 2.538 0.842) 2.854 7.242 ( -1.362 0.551 0.033) 1.470 7.274 ( -3.204 0.914 0.369) 3.352 7.288 ( -3.498 -0.745 -0.444) 3.604 7.401 ( 0.444 1.808 -0.360) 1.897 7.426 ( 0.497 -0.183 -1.144) 1.260 7.447 ( -2.030 2.948 1.349) 3.826 7.472 ( -1.965 0.572 0.569) 2.124 12.123 ( 0.621 -0.181 -0.008) 0.647 12.126 ( 0.463 -0.210 -0.037) 0.510 12.159 ( 0.919 -2.819 0.178) 2.971 12.163 ( 0.755 -2.842 0.156) 2.945 14.997 ( 1.424 2.278 1.571) 3.112 15.042 ( -0.572 0.645 0.029) 0.863 15.107 ( 0.022 -7.021 1.068) 7.102 15.120 ( -0.503 -5.774 0.659) 5.833 15.881 ( 2.100 -0.406 -0.451) 2.186 15.899 ( 1.593 -1.887 -1.453) 2.865 15.968 ( -1.700 -1.557 1.027) 2.524 15.984 ( -2.120 -3.078 0.076) 3.738 16.450 ( 5.054 5.138 0.758) 7.247 16.499 ( 5.630 0.548 -1.002) 5.745 16.655 ( -4.948 5.329 0.047) 7.273 16.721 ( -5.399 -0.707 -2.364) 5.936 ======================= Grid point 73 (32/48) ======================= q-point: (-0.50 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( -2.511 2.575 -3.820) 5.247 0.906 ( 2.511 2.575 -3.820) 5.247 0.982 ( -2.914 -4.672 -3.282) 6.411 0.982 ( 2.914 -4.672 -3.282) 6.411 1.586 ( -2.424 5.660 0.321) 6.165 1.586 ( 2.424 5.660 0.321) 6.165 1.656 ( -2.902 0.290 -0.728) 3.006 1.656 ( 2.902 0.290 -0.728) 3.006 1.733 ( -0.662 4.349 -0.699) 4.454 1.733 ( 0.662 4.349 -0.699) 4.454 1.842 ( -0.648 -4.487 0.378) 4.549 1.842 ( 0.648 -4.487 0.378) 4.549 2.001 ( -0.895 4.228 4.380) 6.153 2.001 ( 0.895 4.228 4.380) 6.153 2.092 ( -0.470 -3.707 0.068) 3.738 2.092 ( 0.470 -3.707 0.068) 3.738 2.430 ( -4.423 4.191 1.799) 6.353 2.430 ( 4.423 4.191 1.799) 6.353 2.476 ( -2.083 -0.221 2.783) 3.484 2.476 ( 2.083 -0.221 2.783) 3.484 2.709 ( -5.198 4.110 -1.621) 6.822 2.709 ( 5.198 4.110 -1.621) 6.822 2.767 ( -4.401 -0.672 -1.651) 4.748 2.767 ( 4.401 -0.672 -1.651) 4.748 2.897 ( -1.051 7.876 0.743) 7.980 2.897 ( 1.051 7.876 0.743) 7.980 2.996 ( -0.852 -0.290 -0.985) 1.334 2.996 ( 0.852 -0.290 -0.985) 1.334 3.088 ( -4.619 3.622 -1.268) 6.006 3.088 ( 4.619 3.622 -1.268) 6.006 3.144 ( -2.994 -1.918 -1.183) 3.747 3.144 ( 2.994 -1.918 -1.183) 3.747 3.446 ( -2.130 5.006 -0.484) 5.462 3.446 ( 2.130 5.006 -0.484) 5.462 3.557 ( -0.360 -5.273 -0.964) 5.373 3.557 ( 0.360 -5.273 -0.964) 5.373 3.714 ( -1.902 0.524 1.451) 2.449 3.714 ( 1.902 0.524 1.451) 2.449 3.732 ( -1.227 -1.800 1.172) 2.473 3.732 ( 1.227 -1.800 1.172) 2.473 4.329 ( -2.185 3.264 0.199) 3.933 4.329 ( 2.185 3.264 0.199) 3.933 4.389 ( -3.255 -1.825 -0.192) 3.737 4.389 ( 3.255 -1.825 -0.192) 3.737 4.673 ( -1.573 8.633 0.298) 8.781 4.673 ( 1.573 8.633 0.298) 8.781 4.713 ( -3.819 3.988 -1.320) 5.677 4.713 ( 3.819 3.988 -1.320) 5.677 5.640 ( -2.778 -0.172 0.195) 2.791 5.640 ( 2.778 -0.172 0.195) 2.791 5.648 ( -1.509 -0.008 -0.022) 1.509 5.648 ( 1.509 -0.008 -0.022) 1.509 5.719 ( -1.384 1.625 0.095) 2.137 5.719 ( 1.384 1.625 0.095) 2.137 5.750 ( -0.388 -0.940 -0.230) 1.043 5.750 ( 0.388 -0.940 -0.230) 1.043 6.831 ( -0.771 -0.936 0.091) 1.216 6.831 ( 0.771 -0.936 0.091) 1.216 6.847 ( -0.127 -2.388 -0.452) 2.434 6.847 ( 0.127 -2.388 -0.452) 2.434 7.221 ( -1.270 1.839 0.630) 2.322 7.221 ( 1.270 1.839 0.630) 2.322 7.242 ( -0.879 -0.893 0.246) 1.276 7.242 ( 0.879 -0.893 0.246) 1.276 7.417 ( -1.207 2.652 0.239) 2.923 7.417 ( 1.207 2.652 0.239) 2.923 7.442 ( -1.217 0.268 -0.534) 1.356 7.442 ( 1.217 0.268 -0.534) 1.356 12.130 ( -0.106 0.256 0.111) 0.298 12.130 ( 0.106 0.256 0.111) 0.298 12.169 ( -0.091 -3.264 0.048) 3.266 12.169 ( 0.091 -3.264 0.048) 3.266 15.024 ( -1.303 1.611 1.117) 2.354 15.024 ( 1.303 1.611 1.117) 2.354 15.111 ( -0.414 -6.472 0.654) 6.518 15.111 ( 0.414 -6.472 0.654) 6.518 15.917 ( -1.078 -0.286 -0.319) 1.160 15.917 ( 1.078 -0.286 -0.319) 1.160 15.948 ( -1.042 -3.409 -0.420) 3.589 15.948 ( 1.042 -3.409 -0.420) 3.589 16.547 ( -4.579 6.070 -0.089) 7.604 16.547 ( 4.579 6.070 -0.089) 7.604 16.617 ( -5.010 -0.792 -0.932) 5.157 16.617 ( 5.010 -0.792 -0.932) 5.157 ======================= Grid point 98 (33/48) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 0.000 0.000 -15.729) 15.729 0.602 ( 0.000 0.000 15.729) 15.729 0.724 ( 0.000 0.000 -12.298) 12.298 0.724 ( 0.000 0.000 12.298) 12.298 0.906 ( 0.000 0.000 -12.166) 12.166 0.906 ( 0.000 0.000 12.166) 12.166 1.394 ( 0.000 0.000 -0.579) 0.579 1.394 ( 0.000 0.000 0.579) 0.579 1.506 ( 0.000 0.000 -0.362) 0.362 1.506 ( 0.000 0.000 0.362) 0.362 1.653 ( 0.000 0.000 -5.663) 5.663 1.653 ( 0.000 0.000 5.663) 5.663 1.860 ( 0.000 0.000 -2.602) 2.602 1.860 ( 0.000 0.000 2.602) 2.602 1.930 ( 0.000 0.000 -6.160) 6.160 1.930 ( 0.000 0.000 6.160) 6.160 2.144 ( 0.000 0.000 -2.471) 2.471 2.144 ( 0.000 0.000 2.471) 2.471 2.195 ( 0.000 0.000 -7.211) 7.211 2.195 ( 0.000 0.000 7.211) 7.211 2.326 ( 0.000 0.000 -13.024) 13.024 2.326 ( 0.000 0.000 13.024) 13.024 2.334 ( 0.000 0.000 -6.507) 6.507 2.334 ( 0.000 0.000 6.507) 6.507 2.471 ( 0.000 0.000 -4.933) 4.933 2.471 ( 0.000 0.000 4.933) 4.933 2.562 ( 0.000 0.000 -11.622) 11.622 2.562 ( 0.000 0.000 11.622) 11.622 3.058 ( 0.000 0.000 -3.168) 3.168 3.058 ( 0.000 0.000 3.168) 3.168 3.115 ( 0.000 0.000 -3.072) 3.072 3.115 ( 0.000 0.000 3.072) 3.072 3.529 ( 0.000 0.000 -0.666) 0.666 3.529 ( 0.000 0.000 0.666) 0.666 3.633 ( 0.000 0.000 -3.573) 3.573 3.633 ( 0.000 0.000 3.573) 3.573 3.724 ( 0.000 0.000 -2.047) 2.047 3.724 ( 0.000 0.000 2.047) 2.047 3.818 ( 0.000 0.000 -0.559) 0.559 3.818 ( 0.000 0.000 0.559) 0.559 3.839 ( 0.000 0.000 -5.914) 5.914 3.839 ( 0.000 0.000 5.914) 5.914 4.356 ( 0.000 0.000 -1.286) 1.286 4.356 ( 0.000 0.000 1.286) 1.286 4.589 ( 0.000 0.000 -0.923) 0.923 4.589 ( 0.000 0.000 0.923) 0.923 4.944 ( 0.000 0.000 -3.069) 3.069 4.944 ( 0.000 0.000 3.069) 3.069 5.054 ( 0.000 0.000 -0.586) 0.586 5.054 ( 0.000 0.000 0.586) 0.586 5.353 ( 0.000 0.000 -1.573) 1.573 5.353 ( 0.000 0.000 1.573) 1.573 5.747 ( 0.000 0.000 -1.122) 1.122 5.747 ( 0.000 0.000 1.122) 1.122 5.979 ( 0.000 0.000 -3.873) 3.873 5.979 ( 0.000 0.000 3.873) 3.873 6.830 ( 0.000 0.000 -0.392) 0.392 6.830 ( 0.000 0.000 0.392) 0.392 6.870 ( 0.000 0.000 -0.496) 0.496 6.870 ( 0.000 0.000 0.496) 0.496 6.983 ( 0.000 0.000 -2.392) 2.392 6.983 ( 0.000 0.000 2.392) 2.392 7.121 ( 0.000 0.000 -1.989) 1.989 7.121 ( 0.000 0.000 1.989) 1.989 7.534 ( 0.000 0.000 -0.383) 0.383 7.534 ( 0.000 0.000 0.383) 0.383 7.700 ( 0.000 0.000 -0.063) 0.063 7.700 ( 0.000 0.000 0.063) 0.063 12.259 ( 0.000 0.000 -1.455) 1.455 12.259 ( 0.000 0.000 1.455) 1.455 12.281 ( 0.000 0.000 -0.265) 0.265 12.281 ( 0.000 0.000 0.265) 0.265 15.055 ( 0.000 0.000 -4.567) 4.567 15.055 ( 0.000 0.000 4.567) 4.567 15.829 ( 0.000 0.000 -1.638) 1.638 15.829 ( 0.000 0.000 1.638) 1.638 15.924 ( 0.000 0.000 -0.189) 0.189 15.924 ( 0.000 0.000 0.189) 0.189 15.991 ( 0.000 0.000 -5.155) 5.155 15.991 ( 0.000 0.000 5.155) 5.155 16.198 ( 0.000 0.000 -0.466) 0.466 16.198 ( 0.000 0.000 0.466) 0.466 16.347 ( 0.000 0.000 -0.620) 0.620 16.347 ( 0.000 0.000 0.620) 0.620 ======================= Grid point 100 (34/48) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 0.026 0.000 -15.391) 15.391 0.653 ( 0.026 0.000 15.391) 15.391 0.736 ( 12.423 0.000 -11.795) 17.131 0.736 ( 12.423 0.000 11.795) 17.131 1.201 ( 18.884 0.000 -2.580) 19.059 1.201 ( 18.884 0.000 2.580) 19.059 1.435 ( 4.820 0.000 -3.135) 5.750 1.435 ( 4.820 0.000 3.135) 5.750 1.502 ( -0.541 0.000 -0.995) 1.133 1.502 ( -0.541 0.000 0.995) 1.133 1.655 ( 0.249 0.000 -5.657) 5.662 1.655 ( 0.249 0.000 5.657) 5.662 1.835 ( -2.811 0.000 -2.864) 4.013 1.835 ( -2.811 0.000 2.864) 4.013 1.938 ( 1.306 0.000 -5.616) 5.766 1.938 ( 1.306 0.000 5.616) 5.766 2.187 ( 4.385 0.000 -3.255) 5.461 2.187 ( 4.385 0.000 3.255) 5.461 2.230 ( 3.840 0.000 -3.691) 5.327 2.230 ( 3.840 0.000 3.691) 5.327 2.327 ( 0.218 0.000 -12.550) 12.552 2.327 ( 0.218 0.000 12.550) 12.552 2.343 ( 1.422 0.000 -5.605) 5.783 2.343 ( 1.422 0.000 5.605) 5.783 2.494 ( 2.121 0.000 -3.386) 3.995 2.494 ( 2.121 0.000 3.386) 3.995 2.563 ( -0.023 0.000 -10.727) 10.727 2.563 ( -0.023 0.000 10.727) 10.727 3.038 ( -2.278 0.000 -2.346) 3.270 3.038 ( -2.278 0.000 2.346) 3.270 3.062 ( -5.195 0.000 -3.145) 6.073 3.062 ( -5.195 0.000 3.145) 6.073 3.539 ( 0.808 0.000 -1.319) 1.547 3.539 ( 0.808 0.000 1.319) 1.547 3.626 ( -0.492 0.000 -5.926) 5.946 3.626 ( -0.492 0.000 5.926) 5.946 3.716 ( -0.756 0.000 -2.180) 2.307 3.716 ( -0.756 0.000 2.180) 2.307 3.759 ( -3.936 0.000 -4.945) 6.320 3.759 ( -3.936 0.000 4.945) 6.320 3.909 ( 4.074 0.000 -4.803) 6.298 3.909 ( 4.074 0.000 4.803) 6.298 4.129 ( -14.102 0.000 -5.660) 15.196 4.129 ( -14.102 0.000 5.660) 15.196 4.722 ( 5.781 0.000 -2.887) 6.462 4.722 ( 5.781 0.000 2.887) 6.462 4.918 ( -1.775 0.000 -10.036) 10.192 4.918 ( -1.775 0.000 10.036) 10.192 5.076 ( 2.287 0.000 -0.290) 2.305 5.076 ( 2.287 0.000 0.290) 2.305 5.347 ( -0.707 0.000 -1.483) 1.643 5.347 ( -0.707 0.000 1.483) 1.643 5.824 ( 6.053 0.000 -1.965) 6.364 5.824 ( 6.053 0.000 1.965) 6.364 5.986 ( 0.716 0.000 -3.483) 3.556 5.986 ( 0.716 0.000 3.483) 3.556 6.828 ( -0.153 0.000 -0.352) 0.384 6.828 ( -0.153 0.000 0.352) 0.384 6.868 ( -0.215 0.000 -0.435) 0.485 6.868 ( -0.215 0.000 0.435) 0.485 6.969 ( -0.986 0.000 -2.844) 3.011 6.969 ( -0.986 0.000 2.844) 3.011 7.102 ( -1.849 0.000 -1.149) 2.177 7.102 ( -1.849 0.000 1.149) 2.177 7.554 ( 1.480 0.000 -1.284) 1.959 7.554 ( 1.480 0.000 1.284) 1.959 7.657 ( -3.655 0.000 -0.798) 3.741 7.657 ( -3.655 0.000 0.798) 3.741 12.253 ( -0.427 0.000 -0.770) 0.881 12.253 ( -0.427 0.000 0.770) 0.881 12.307 ( 2.193 0.000 -0.539) 2.258 12.307 ( 2.193 0.000 0.539) 2.258 15.073 ( 1.826 0.000 -4.357) 4.724 15.073 ( 1.826 0.000 4.357) 4.724 15.831 ( 0.205 0.000 -1.502) 1.516 15.831 ( 0.205 0.000 1.502) 1.516 15.859 ( -8.954 0.000 -7.500) 11.680 15.859 ( -8.954 0.000 7.500) 11.680 15.919 ( -0.547 0.000 -0.268) 0.609 15.919 ( -0.547 0.000 0.268) 0.609 16.313 ( 3.778 0.000 -2.914) 4.771 16.313 ( 3.778 0.000 2.914) 4.771 16.385 ( 6.690 0.000 -3.311) 7.464 16.385 ( 6.690 0.000 3.311) 7.464 ======================= Grid point 102 (35/48) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 7.731 0.000 -9.130) 11.964 0.740 ( 7.731 0.000 9.130) 11.964 0.991 ( 12.802 0.000 -6.162) 14.207 0.991 ( 12.802 0.000 6.162) 14.207 1.295 ( -4.892 0.000 -3.886) 6.248 1.295 ( -4.892 0.000 3.886) 6.248 1.483 ( -1.609 0.000 -1.263) 2.045 1.483 ( -1.609 0.000 1.263) 2.045 1.664 ( 0.765 0.000 -3.775) 3.852 1.664 ( 0.765 0.000 3.775) 3.852 1.688 ( 16.138 0.000 -1.910) 16.251 1.688 ( 16.138 0.000 1.910) 16.251 1.759 ( -4.694 0.000 -2.798) 5.464 1.759 ( -4.694 0.000 2.798) 5.464 1.960 ( -0.121 0.000 -2.316) 2.319 1.960 ( -0.121 0.000 2.316) 2.319 2.272 ( 2.690 0.000 -2.867) 3.931 2.272 ( 2.690 0.000 2.867) 3.931 2.334 ( 6.197 0.000 -6.340) 8.865 2.334 ( 6.197 0.000 6.340) 8.865 2.359 ( 4.605 0.000 -9.517) 10.573 2.359 ( 4.605 0.000 9.517) 10.573 2.406 ( 4.659 0.000 -6.048) 7.635 2.406 ( 4.659 0.000 6.048) 7.635 2.552 ( 5.090 0.000 -4.535) 6.817 2.552 ( 5.090 0.000 4.535) 6.817 2.552 ( -1.473 0.000 -8.499) 8.625 2.552 ( -1.473 0.000 8.499) 8.625 2.947 ( -6.068 0.000 -2.447) 6.543 2.947 ( -6.068 0.000 2.447) 6.543 2.960 ( -6.444 0.000 -2.638) 6.963 2.960 ( -6.444 0.000 2.638) 6.963 3.551 ( 0.316 0.000 -1.370) 1.406 3.551 ( 0.316 0.000 1.370) 1.406 3.595 ( -3.313 0.000 -6.333) 7.147 3.595 ( -3.313 0.000 6.333) 7.147 3.702 ( -0.565 0.000 -1.682) 1.774 3.702 ( -0.565 0.000 1.682) 1.774 3.710 ( -0.037 0.000 -4.561) 4.561 3.710 ( -0.037 0.000 4.561) 4.561 3.871 ( -7.289 0.000 -4.922) 8.795 3.871 ( -7.289 0.000 4.922) 8.795 4.027 ( 2.331 0.000 -1.805) 2.948 4.027 ( 2.331 0.000 1.805) 2.948 4.750 ( -1.367 0.000 -6.972) 7.105 4.750 ( -1.367 0.000 6.972) 7.105 4.907 ( 0.175 0.000 -10.639) 10.640 4.907 ( 0.175 0.000 10.639) 10.640 5.130 ( 3.003 0.000 -0.213) 3.011 5.130 ( 3.003 0.000 0.213) 3.011 5.326 ( -1.407 0.000 -1.127) 1.802 5.326 ( -1.407 0.000 1.127) 1.802 5.910 ( 2.724 0.000 -1.336) 3.034 5.910 ( 2.724 0.000 1.336) 3.034 6.006 ( 1.153 0.000 -1.928) 2.246 6.006 ( 1.153 0.000 1.928) 2.246 6.824 ( -0.243 0.000 -0.203) 0.316 6.824 ( -0.243 0.000 0.203) 0.316 6.864 ( -0.126 0.000 -0.243) 0.273 6.864 ( -0.126 0.000 0.243) 0.273 6.966 ( 0.866 0.000 -2.665) 2.802 6.966 ( 0.866 0.000 2.665) 2.802 7.057 ( -2.858 0.000 -1.396) 3.180 7.057 ( -2.858 0.000 1.396) 3.180 7.570 ( 0.101 0.000 -1.333) 1.336 7.570 ( 0.101 0.000 1.333) 1.336 7.598 ( -2.156 0.000 -1.842) 2.836 7.598 ( -2.156 0.000 1.842) 2.836 12.245 ( -0.395 0.000 -0.335) 0.518 12.245 ( -0.395 0.000 0.335) 0.518 12.347 ( 1.765 0.000 -0.398) 1.809 12.347 ( 1.765 0.000 0.398) 1.809 15.117 ( 2.500 0.000 -3.199) 4.060 15.117 ( 2.500 0.000 3.199) 4.060 15.711 ( -6.366 0.000 -5.769) 8.591 15.711 ( -6.366 0.000 5.769) 8.591 15.836 ( 0.298 0.000 -1.016) 1.059 15.836 ( 0.298 0.000 1.016) 1.059 15.906 ( -0.640 0.000 -0.315) 0.713 15.906 ( -0.640 0.000 0.315) 0.713 16.336 ( 0.431 0.000 -0.568) 0.713 16.336 ( 0.431 0.000 0.568) 0.713 16.522 ( 5.541 0.000 -3.244) 6.421 16.522 ( 5.541 0.000 3.244) 6.421 ======================= Grid point 104 (36/48) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 0.000 0.000 0.000) 0.000 0.846 ( 0.000 0.000 0.000) 0.000 1.136 ( 0.000 0.000 -0.000) 0.000 1.136 ( 0.000 0.000 0.000) 0.000 1.213 ( 0.000 0.000 0.000) 0.000 1.213 ( 0.000 0.000 0.000) 0.000 1.456 ( 0.000 0.000 -0.000) 0.000 1.456 ( 0.000 0.000 0.000) 0.000 1.683 ( -0.000 0.000 -0.000) 0.000 1.683 ( 0.000 0.000 0.000) 0.000 1.695 ( 0.000 0.000 -0.000) 0.000 1.695 ( 0.000 0.000 0.000) 0.000 1.874 ( 0.000 0.000 0.000) 0.000 1.874 ( -0.000 0.000 0.000) 0.000 1.928 ( -0.000 0.000 -0.000) 0.000 1.928 ( 0.000 0.000 -0.000) 0.000 2.288 ( 0.000 0.000 -0.000) 0.000 2.288 ( 0.000 0.000 -0.000) 0.000 2.414 ( 0.000 0.000 -0.000) 0.000 2.414 ( 0.000 0.000 0.000) 0.000 2.440 ( 0.000 0.000 -0.000) 0.000 2.440 ( -0.000 0.000 0.000) 0.000 2.452 ( 0.000 0.000 -0.000) 0.000 2.452 ( 0.000 0.000 0.000) 0.000 2.508 ( -0.000 0.000 -0.000) 0.000 2.508 ( -0.000 0.000 0.000) 0.000 2.670 ( -0.000 0.000 -0.000) 0.000 2.670 ( 0.000 0.000 0.000) 0.000 2.840 ( 0.000 0.000 0.000) 0.000 2.840 ( 0.000 0.000 0.000) 0.000 2.880 ( 0.000 0.000 0.000) 0.000 2.880 ( 0.000 0.000 0.000) 0.000 3.552 ( 0.000 0.000 -0.000) 0.000 3.552 ( 0.000 0.000 0.000) 0.000 3.553 ( 0.000 0.000 0.000) 0.000 3.553 ( 0.000 0.000 0.000) 0.000 3.697 ( 0.000 0.000 -0.000) 0.000 3.697 ( 0.000 0.000 0.000) 0.000 3.731 ( -0.000 0.000 0.000) 0.000 3.731 ( 0.000 0.000 0.000) 0.000 3.784 ( -0.000 0.000 -0.000) 0.000 3.784 ( 0.000 0.000 0.000) 0.000 4.057 ( 0.000 0.000 -0.000) 0.000 4.057 ( 0.000 0.000 0.000) 0.000 4.730 ( 0.000 0.000 -0.000) 0.000 4.730 ( 0.000 0.000 0.000) 0.000 4.908 ( 0.000 0.000 0.000) 0.000 4.908 ( 0.000 0.000 0.000) 0.000 5.165 ( 0.000 0.000 -0.000) 0.000 5.165 ( 0.000 0.000 0.000) 0.000 5.307 ( 0.000 0.000 -0.000) 0.000 5.307 ( 0.000 0.000 0.000) 0.000 5.934 ( 0.000 0.000 0.000) 0.000 5.934 ( 0.000 0.000 0.000) 0.000 6.017 ( 0.000 0.000 -0.000) 0.000 6.017 ( 0.000 0.000 0.000) 0.000 6.822 ( 0.000 0.000 0.000) 0.000 6.822 ( 0.000 0.000 0.000) 0.000 6.863 ( 0.000 0.000 0.000) 0.000 6.863 ( 0.000 0.000 0.000) 0.000 6.996 ( 0.000 0.000 -0.000) 0.000 6.996 ( 0.000 0.000 0.000) 0.000 7.007 ( -0.000 0.000 -0.000) 0.000 7.007 ( 0.000 0.000 0.000) 0.000 7.573 ( 0.000 0.000 -0.000) 0.000 7.573 ( 0.000 0.000 0.000) 0.000 7.574 ( -0.000 0.000 -0.000) 0.000 7.574 ( 0.000 0.000 0.000) 0.000 12.241 ( 0.000 0.000 0.000) 0.000 12.241 ( 0.000 0.000 0.000) 0.000 12.365 ( 0.000 0.000 0.000) 0.000 12.365 ( 0.000 0.000 0.000) 0.000 15.145 ( 0.000 0.000 0.000) 0.000 15.145 ( 0.000 0.000 0.000) 0.000 15.645 ( 0.000 0.000 0.000) 0.000 15.645 ( 0.000 0.000 0.000) 0.000 15.839 ( 0.000 0.000 0.000) 0.000 15.839 ( 0.000 0.000 0.000) 0.000 15.899 ( 0.000 0.000 0.000) 0.000 15.899 ( 0.000 0.000 0.000) 0.000 16.340 ( 0.000 0.000 0.000) 0.000 16.340 ( 0.000 0.000 0.000) 0.000 16.574 ( 0.000 0.000 -0.000) 0.000 16.574 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 112 (37/48) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 0.000 -1.160 -11.558) 11.616 0.697 ( 0.000 -1.160 11.558) 11.616 0.872 ( 0.000 11.633 -8.901) 14.648 0.872 ( 0.000 11.633 8.901) 14.648 1.077 ( 0.000 17.113 -4.312) 17.648 1.077 ( 0.000 17.113 4.312) 17.648 1.270 ( 0.000 -5.837 -1.900) 6.139 1.270 ( 0.000 -5.837 1.900) 6.139 1.599 ( 0.000 5.735 -0.947) 5.813 1.599 ( 0.000 5.735 0.947) 5.813 1.757 ( 0.000 6.028 -2.840) 6.663 1.757 ( 0.000 6.028 2.840) 6.663 1.965 ( 0.000 3.587 -0.636) 3.643 1.965 ( 0.000 3.587 0.636) 3.643 2.020 ( 0.000 11.351 -2.371) 11.596 2.020 ( 0.000 11.351 2.371) 11.596 2.181 ( 0.000 0.879 -4.611) 4.694 2.181 ( 0.000 0.879 4.611) 4.694 2.200 ( 0.000 -1.181 -1.620) 2.005 2.200 ( 0.000 -1.181 1.620) 2.005 2.366 ( 0.000 1.400 -10.012) 10.109 2.366 ( 0.000 1.400 10.012) 10.109 2.419 ( 0.000 7.932 -6.109) 10.012 2.419 ( 0.000 7.932 6.109) 10.012 2.518 ( 0.000 9.766 -0.330) 9.772 2.518 ( 0.000 9.766 0.330) 9.772 2.688 ( 0.000 9.827 -8.886) 13.249 2.688 ( 0.000 9.827 8.886) 13.249 2.989 ( 0.000 -5.417 -2.639) 6.026 2.989 ( 0.000 -5.417 2.639) 6.026 3.165 ( 0.000 3.150 -3.888) 5.004 3.165 ( 0.000 3.150 3.888) 5.004 3.602 ( 0.000 -0.596 -5.884) 5.914 3.602 ( 0.000 -0.596 5.884) 5.914 3.661 ( 0.000 7.122 -0.731) 7.159 3.661 ( 0.000 7.122 0.731) 7.159 3.764 ( 0.000 -1.136 -3.344) 3.532 3.764 ( 0.000 -1.136 3.344) 3.532 3.782 ( 0.000 0.136 -0.390) 0.413 3.782 ( 0.000 0.136 0.390) 0.413 3.896 ( 0.000 8.466 -1.985) 8.696 3.896 ( 0.000 8.466 1.985) 8.696 4.335 ( 0.000 -0.695 -2.574) 2.666 4.335 ( 0.000 -0.695 2.574) 2.666 4.541 ( 0.000 -3.452 -0.010) 3.452 4.541 ( 0.000 -3.452 0.010) 3.452 4.771 ( 0.000 -8.912 -1.963) 9.126 4.771 ( 0.000 -8.912 1.963) 9.126 5.190 ( 0.000 9.300 -0.107) 9.301 5.190 ( 0.000 9.300 0.107) 9.301 5.410 ( 0.000 3.092 -1.927) 3.643 5.410 ( 0.000 3.092 1.927) 3.643 5.722 ( 0.000 -2.263 -1.079) 2.507 5.722 ( 0.000 -2.263 1.079) 2.507 5.960 ( 0.000 -1.487 -3.218) 3.545 5.960 ( 0.000 -1.487 3.218) 3.545 6.904 ( 0.000 -0.783 -1.619) 1.798 6.904 ( 0.000 -0.783 1.619) 1.798 6.944 ( 0.000 6.762 -0.354) 6.772 6.944 ( 0.000 6.762 0.354) 6.772 7.015 ( 0.000 7.049 -0.212) 7.052 7.015 ( 0.000 7.049 0.212) 7.052 7.085 ( 0.000 -1.459 -1.181) 1.877 7.085 ( 0.000 -1.459 1.181) 1.877 7.503 ( 0.000 -2.735 -0.483) 2.778 7.503 ( 0.000 -2.735 0.483) 2.778 7.662 ( 0.000 -3.309 -0.031) 3.309 7.662 ( 0.000 -3.309 0.031) 3.309 12.229 ( 0.000 -2.616 -1.196) 2.876 12.229 ( 0.000 -2.616 1.196) 2.876 12.253 ( 0.000 -2.458 -0.374) 2.486 12.253 ( 0.000 -2.458 0.374) 2.486 15.040 ( 0.000 -1.287 -4.363) 4.549 15.040 ( 0.000 -1.287 4.363) 4.549 15.617 ( 0.000 -14.026 -1.422) 14.098 15.617 ( 0.000 -14.026 1.422) 14.098 15.912 ( 0.000 -0.780 -1.469) 1.663 15.912 ( 0.000 -0.780 1.469) 1.663 16.038 ( 0.000 4.400 -1.526) 4.658 16.038 ( 0.000 4.400 1.526) 4.658 16.279 ( 0.000 -2.328 -0.388) 2.360 16.279 ( 0.000 -2.328 0.388) 2.360 16.449 ( 0.000 12.149 -5.498) 13.335 16.449 ( 0.000 12.149 5.498) 13.335 ======================= Grid point 114 (38/48) ======================= q-point: ( 0.17 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 0.623 1.130 -11.934) 12.004 0.676 ( 0.623 1.130 11.934) 12.004 0.958 ( 8.798 13.029 -8.700) 17.968 0.958 ( 8.798 13.029 8.700) 17.968 1.227 ( 5.387 0.191 -2.338) 5.876 1.227 ( 5.387 0.191 2.338) 5.876 1.355 ( 12.245 1.062 -2.273) 12.500 1.355 ( 12.245 1.062 2.273) 12.500 1.605 ( -0.030 5.433 -0.856) 5.500 1.605 ( -0.030 5.433 0.856) 5.500 1.747 ( -0.335 6.437 -5.184) 8.272 1.747 ( -0.335 6.437 5.184) 8.272 1.954 ( -0.792 6.287 -1.162) 6.442 1.954 ( -0.792 6.287 1.162) 6.442 2.007 ( -0.053 8.261 -1.469) 8.391 2.007 ( -0.053 8.261 1.469) 8.391 2.181 ( 0.633 -0.481 -2.387) 2.515 2.181 ( 0.633 -0.481 2.387) 2.515 2.243 ( 2.532 -0.449 -3.125) 4.047 2.243 ( 2.532 -0.449 3.125) 4.047 2.388 ( 3.180 3.913 -8.910) 10.237 2.388 ( 3.180 3.913 8.910) 10.237 2.437 ( 2.433 7.696 -4.271) 9.132 2.437 ( 2.433 7.696 4.271) 9.132 2.544 ( 2.265 8.868 -2.125) 9.396 2.544 ( 2.265 8.868 2.125) 9.396 2.687 ( -0.181 9.415 -8.756) 12.858 2.687 ( -0.181 9.415 8.756) 12.858 2.964 ( -2.865 -4.698 -2.492) 6.041 2.964 ( -2.865 -4.698 2.492) 6.041 3.134 ( -2.939 3.879 -3.009) 5.722 3.134 ( -2.939 3.879 3.009) 5.722 3.590 ( -1.386 -1.617 -6.826) 7.151 3.590 ( -1.386 -1.617 6.826) 7.151 3.655 ( -0.270 2.797 -0.228) 2.819 3.655 ( -0.270 2.797 0.228) 2.819 3.728 ( -2.016 4.787 -3.250) 6.127 3.728 ( -2.016 4.787 3.250) 6.127 3.824 ( 0.523 3.874 -3.724) 5.399 3.824 ( 0.523 3.874 3.724) 5.399 3.905 ( 2.000 2.257 -2.854) 4.152 3.905 ( 2.000 2.257 2.854) 4.152 4.150 ( -11.861 3.933 -3.800) 13.061 4.150 ( -11.861 3.933 3.800) 13.061 4.635 ( 3.520 -6.621 -4.004) 8.500 4.635 ( 3.520 -6.621 4.004) 8.500 4.792 ( 1.480 -7.381 -9.122) 11.827 4.792 ( 1.480 -7.381 9.122) 11.827 5.208 ( 2.313 9.702 -0.706) 9.999 5.208 ( 2.313 9.702 0.706) 9.999 5.411 ( 0.114 4.191 -1.468) 4.442 5.411 ( 0.114 4.191 1.468) 4.442 5.776 ( 4.680 -3.704 -1.507) 6.156 5.776 ( 4.680 -3.704 1.507) 6.156 5.958 ( -0.152 -2.207 -2.958) 3.694 5.958 ( -0.152 -2.207 2.958) 3.694 6.911 ( 0.622 -0.569 -1.441) 1.670 6.911 ( 0.622 -0.569 1.441) 1.670 6.942 ( -0.163 6.582 -0.374) 6.595 6.942 ( -0.163 6.582 0.374) 6.595 6.993 ( -1.930 6.788 -0.993) 7.127 6.993 ( -1.930 6.788 0.993) 7.127 7.074 ( -1.198 -0.605 -0.798) 1.561 7.074 ( -1.198 -0.605 0.798) 1.561 7.511 ( 0.538 -3.650 -0.518) 3.725 7.511 ( 0.538 -3.650 0.518) 3.725 7.620 ( -3.645 -3.241 -0.615) 4.916 7.620 ( -3.645 -3.241 0.615) 4.916 12.224 ( -0.380 -2.554 -0.650) 2.662 12.224 ( -0.380 -2.554 0.650) 2.662 12.278 ( 2.091 -2.595 -0.466) 3.365 12.278 ( 2.091 -2.595 0.466) 3.365 15.055 ( 1.529 -1.515 -4.056) 4.592 15.055 ( 1.529 -1.515 4.056) 4.592 15.583 ( -3.185 -12.760 -2.440) 13.376 15.583 ( -3.185 -12.760 2.440) 13.376 15.915 ( 0.303 0.015 -0.694) 0.758 15.915 ( 0.303 0.015 0.694) 0.758 16.041 ( 0.234 6.107 -1.763) 6.361 16.041 ( 0.234 6.107 1.763) 6.361 16.291 ( 0.406 -2.656 -2.389) 3.596 16.291 ( 0.406 -2.656 2.389) 3.596 16.470 ( 2.570 8.025 -6.194) 10.458 16.470 ( 2.570 8.025 6.194) 10.458 ======================= Grid point 116 (39/48) ======================= q-point: ( 0.33 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( 6.259 1.061 -7.381) 9.736 0.751 ( 6.259 1.061 7.381) 9.736 1.147 ( 8.657 7.535 -3.636) 12.039 1.147 ( 8.657 7.535 3.636) 12.039 1.234 ( -0.989 -0.799 -3.807) 4.014 1.234 ( -0.989 -0.799 3.807) 4.014 1.509 ( -1.282 -0.377 -3.061) 3.340 1.509 ( -1.282 -0.377 3.061) 3.340 1.634 ( 4.276 0.728 -2.483) 4.998 1.634 ( 4.276 0.728 2.483) 4.998 1.773 ( 1.974 7.785 -5.107) 9.518 1.773 ( 1.974 7.785 5.107) 9.518 1.942 ( 0.691 9.043 -0.850) 9.109 1.942 ( 0.691 9.043 0.850) 9.109 2.016 ( -0.035 7.009 -0.510) 7.028 2.016 ( -0.035 7.009 0.510) 7.028 2.239 ( 5.523 -2.516 -4.235) 7.401 2.239 ( 5.523 -2.516 4.235) 7.401 2.278 ( 2.087 -0.476 -3.467) 4.075 2.278 ( 2.087 -0.476 3.467) 4.075 2.452 ( 2.111 7.880 -5.153) 9.649 2.452 ( 2.111 7.880 5.153) 9.649 2.543 ( 7.676 3.387 -7.594) 11.317 2.543 ( 7.676 3.387 7.594) 11.317 2.591 ( 2.868 10.167 -3.862) 11.247 2.591 ( 2.868 10.167 3.862) 11.247 2.676 ( -1.046 8.046 -7.142) 10.809 2.676 ( -1.046 8.046 7.142) 10.809 2.894 ( -3.283 -1.335 -2.239) 4.192 2.894 ( -3.283 -1.335 2.239) 4.192 3.065 ( -4.513 5.759 -1.106) 7.399 3.065 ( -4.513 5.759 1.106) 7.399 3.534 ( -4.258 -4.097 -5.467) 8.050 3.534 ( -4.258 -4.097 5.467) 8.050 3.669 ( 1.563 -2.108 -1.964) 3.277 3.669 ( 1.563 -2.108 1.964) 3.277 3.696 ( -1.113 9.766 -0.344) 9.835 3.696 ( -1.113 9.766 0.344) 9.835 3.789 ( -3.011 5.648 -0.548) 6.424 3.789 ( -3.011 5.648 0.548) 6.424 3.958 ( 1.402 0.356 -3.312) 3.614 3.958 ( 1.402 0.356 3.312) 3.614 3.991 ( -3.789 6.966 -5.250) 9.510 3.991 ( -3.789 6.966 5.250) 9.510 4.663 ( 0.557 -6.830 -5.427) 8.742 4.663 ( 0.557 -6.830 5.427) 8.742 4.787 ( -1.865 -7.159 -9.914) 12.370 4.787 ( -1.865 -7.159 9.914) 12.370 5.277 ( 4.341 10.070 -0.609) 10.983 5.277 ( 4.341 10.070 0.609) 10.983 5.406 ( -0.909 6.256 -0.633) 6.353 5.406 ( -0.909 6.256 0.633) 6.353 5.854 ( 2.915 -4.464 -1.067) 5.438 5.854 ( 2.915 -4.464 1.067) 5.438 5.958 ( 0.127 -3.989 -1.966) 4.449 5.958 ( 0.127 -3.989 1.966) 4.449 6.918 ( -0.078 1.417 -0.952) 1.709 6.918 ( -0.078 1.417 0.952) 1.709 6.938 ( -0.573 5.710 -0.377) 5.752 6.938 ( -0.573 5.710 0.377) 5.752 6.968 ( 0.150 4.303 -1.905) 4.708 6.968 ( 0.150 4.303 1.905) 4.708 7.042 ( -2.113 1.068 -0.835) 2.511 7.042 ( -2.113 1.068 0.835) 2.511 7.515 ( -0.138 -4.761 -0.868) 4.841 7.515 ( -0.138 -4.761 0.868) 4.841 7.560 ( -2.276 -3.170 -0.809) 3.986 7.560 ( -2.276 -3.170 0.809) 3.986 12.217 ( -0.325 -2.415 -0.279) 2.453 12.217 ( -0.325 -2.415 0.279) 2.453 12.316 ( 1.691 -2.775 -0.327) 3.266 12.316 ( 1.691 -2.775 0.327) 3.266 15.091 ( 2.038 -2.147 -2.839) 4.102 15.091 ( 2.038 -2.147 2.839) 4.102 15.517 ( -3.361 -10.654 -2.477) 11.443 15.517 ( -3.361 -10.654 2.477) 11.443 15.921 ( 0.290 1.133 -0.121) 1.176 15.921 ( 0.290 1.133 0.121) 1.176 16.042 ( -0.166 9.398 -1.269) 9.484 16.042 ( -0.166 9.398 1.269) 9.484 16.283 ( -0.751 -3.184 -1.380) 3.551 16.283 ( -0.751 -3.184 1.380) 3.551 16.533 ( 3.176 1.564 -3.892) 5.261 16.533 ( 3.176 1.564 3.892) 5.261 ======================= Grid point 118 (40/48) ======================= q-point: (-0.50 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( -0.000 -0.357 0.000) 0.357 0.834 ( 0.000 -0.357 0.000) 0.357 1.163 ( 0.000 -3.109 -0.000) 3.109 1.163 ( 0.000 -3.109 0.000) 3.109 1.301 ( -0.000 11.300 -0.000) 11.300 1.301 ( -0.000 11.300 0.000) 11.300 1.462 ( 0.000 -0.544 -0.000) 0.544 1.462 ( 0.000 -0.544 0.000) 0.544 1.675 ( -0.000 -2.082 -0.000) 2.082 1.675 ( -0.000 -2.082 0.000) 2.082 1.777 ( 0.000 7.963 -0.000) 7.963 1.777 ( 0.000 7.963 0.000) 7.963 1.970 ( -0.000 3.508 -0.000) 3.508 1.970 ( -0.000 3.508 0.000) 3.508 2.005 ( 0.000 9.924 -0.000) 9.924 2.005 ( 0.000 9.924 0.000) 9.924 2.274 ( 0.000 -3.402 0.000) 3.402 2.274 ( 0.000 -3.402 0.000) 3.402 2.383 ( 0.000 0.654 -0.000) 0.654 2.383 ( 0.000 0.654 0.000) 0.654 2.431 ( -0.000 7.381 0.000) 7.381 2.431 ( -0.000 7.381 0.000) 7.381 2.613 ( -0.000 5.537 -0.000) 5.537 2.613 ( -0.000 5.537 0.000) 5.537 2.622 ( 0.000 7.711 -0.000) 7.711 2.622 ( 0.000 7.711 0.000) 7.711 2.684 ( 0.000 3.638 -0.000) 3.638 2.684 ( 0.000 3.638 0.000) 3.638 2.885 ( 0.000 4.537 -0.000) 4.537 2.885 ( 0.000 4.537 0.000) 4.537 2.988 ( 0.000 8.106 -0.000) 8.106 2.988 ( 0.000 8.106 0.000) 8.106 3.482 ( 0.000 -5.301 0.000) 5.301 3.482 ( 0.000 -5.301 0.000) 5.301 3.675 ( 0.000 4.364 0.000) 4.364 3.675 ( 0.000 4.364 0.000) 4.364 3.706 ( 0.000 0.500 -0.000) 0.500 3.706 ( 0.000 0.500 0.000) 0.500 3.748 ( 0.000 6.465 -0.000) 6.465 3.748 ( -0.000 6.465 0.000) 6.465 3.934 ( -0.000 13.362 -0.000) 13.362 3.934 ( 0.000 13.362 0.000) 13.362 3.997 ( 0.000 -3.837 -0.000) 3.837 3.997 ( 0.000 -3.837 0.000) 3.837 4.671 ( 0.000 -4.663 -0.000) 4.663 4.671 ( 0.000 -4.663 0.000) 4.663 4.759 ( 0.000 -9.246 -0.000) 9.246 4.759 ( 0.000 -9.246 0.000) 9.246 5.336 ( 0.000 11.086 0.000) 11.086 5.336 ( 0.000 11.086 0.000) 11.086 5.383 ( 0.000 6.471 -0.000) 6.471 5.383 ( 0.000 6.471 0.000) 6.471 5.881 ( 0.000 -4.238 0.000) 4.238 5.881 ( 0.000 -4.238 0.000) 4.238 5.960 ( 0.000 -4.995 -0.000) 4.995 5.960 ( 0.000 -4.995 0.000) 4.995 6.914 ( 0.000 3.818 -0.000) 3.818 6.914 ( 0.000 3.818 0.000) 3.818 6.929 ( -0.000 4.299 -0.000) 4.299 6.929 ( 0.000 4.299 0.000) 4.299 6.985 ( -0.000 -0.431 0.000) 0.431 6.985 ( 0.000 -0.431 0.000) 0.431 7.009 ( -0.000 4.620 -0.000) 4.620 7.009 ( 0.000 4.620 0.000) 4.620 7.513 ( 0.000 -5.131 0.000) 5.131 7.513 ( 0.000 -5.131 0.000) 5.131 7.538 ( 0.000 -3.077 -0.000) 3.077 7.538 ( 0.000 -3.077 0.000) 3.077 12.213 ( 0.000 -2.341 0.000) 2.341 12.213 ( 0.000 -2.341 0.000) 2.341 12.333 ( 0.000 -2.849 0.000) 2.849 12.333 ( 0.000 -2.849 0.000) 2.849 15.114 ( 0.000 -2.601 0.000) 2.601 15.114 ( 0.000 -2.601 0.000) 2.601 15.480 ( 0.000 -9.584 0.000) 9.584 15.480 ( 0.000 -9.584 0.000) 9.584 15.924 ( 0.000 1.535 -0.000) 1.535 15.924 ( 0.000 1.535 0.000) 1.535 16.039 ( 0.000 10.972 0.000) 10.972 16.039 ( 0.000 10.972 0.000) 10.972 16.275 ( 0.000 -4.232 -0.000) 4.232 16.275 ( 0.000 -4.232 0.000) 4.232 16.565 ( 0.000 -0.311 -0.000) 0.311 16.565 ( 0.000 -0.311 0.000) 0.311 ======================= Grid point 126 (41/48) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 0.000 -1.044 -5.789) 5.883 0.651 ( 0.000 -1.044 5.789) 5.883 1.050 ( 0.000 -4.656 -1.575) 4.915 1.050 ( 0.000 -4.656 1.575) 4.915 1.198 ( 0.000 14.825 -6.596) 16.226 1.198 ( 0.000 14.825 6.596) 16.226 1.497 ( 0.000 12.732 -1.236) 12.792 1.497 ( 0.000 12.732 1.236) 12.792 1.705 ( 0.000 4.289 -2.148) 4.797 1.705 ( 0.000 4.289 2.148) 4.797 1.884 ( 0.000 4.940 -1.013) 5.043 1.884 ( 0.000 4.940 1.013) 5.043 2.022 ( 0.000 2.008 -5.121) 5.501 2.022 ( 0.000 2.008 5.121) 5.501 2.074 ( 0.000 -5.605 -1.719) 5.862 2.074 ( 0.000 -5.605 1.719) 5.862 2.173 ( 0.000 -0.350 -1.197) 1.247 2.173 ( 0.000 -0.350 1.197) 1.247 2.270 ( 0.000 3.820 -2.603) 4.623 2.270 ( 0.000 3.820 2.603) 4.623 2.421 ( 0.000 5.696 -6.509) 8.649 2.421 ( 0.000 5.696 6.509) 8.649 2.581 ( 0.000 5.507 -6.426) 8.462 2.581 ( 0.000 5.507 6.426) 8.462 2.797 ( 0.000 10.334 -7.681) 12.876 2.797 ( 0.000 10.334 7.681) 12.876 2.896 ( 0.000 2.154 -2.213) 3.088 2.896 ( 0.000 2.154 2.213) 3.088 2.916 ( 0.000 8.918 -1.768) 9.092 2.916 ( 0.000 8.918 1.768) 9.092 3.208 ( 0.000 0.442 -6.523) 6.538 3.208 ( 0.000 0.442 6.523) 6.538 3.547 ( 0.000 -4.298 -7.686) 8.806 3.547 ( 0.000 -4.298 7.686) 8.806 3.618 ( 0.000 -4.019 -3.735) 5.486 3.618 ( 0.000 -4.019 3.735) 5.486 3.750 ( 0.000 -0.168 -1.790) 1.798 3.750 ( 0.000 -0.168 1.790) 1.798 3.961 ( 0.000 6.656 -0.019) 6.656 3.961 ( 0.000 6.656 0.019) 6.656 4.106 ( 0.000 8.933 -0.937) 8.982 4.106 ( 0.000 8.933 0.937) 8.982 4.393 ( 0.000 5.649 -0.815) 5.708 4.393 ( 0.000 5.649 0.815) 5.708 4.529 ( 0.000 5.104 -4.297) 6.672 4.529 ( 0.000 5.104 4.297) 6.672 4.656 ( 0.000 -1.389 -3.118) 3.413 4.656 ( 0.000 -1.389 3.118) 3.413 5.388 ( 0.000 6.514 -0.290) 6.521 5.388 ( 0.000 6.514 0.290) 6.521 5.461 ( 0.000 3.057 -1.849) 3.573 5.461 ( 0.000 3.057 1.849) 3.573 5.662 ( 0.000 -2.661 -0.804) 2.780 5.662 ( 0.000 -2.661 0.804) 2.780 5.925 ( 0.000 -1.847 -1.703) 2.512 5.925 ( 0.000 -1.847 1.703) 2.512 6.844 ( 0.000 -2.909 -1.856) 3.451 6.844 ( 0.000 -2.909 1.856) 3.451 6.966 ( 0.000 -4.706 -0.442) 4.727 6.966 ( 0.000 -4.706 0.442) 4.727 7.127 ( 0.000 8.234 -0.116) 8.235 7.127 ( 0.000 8.234 0.116) 8.235 7.270 ( 0.000 10.140 -0.292) 10.144 7.270 ( 0.000 10.140 0.292) 10.144 7.434 ( 0.000 -3.133 -0.616) 3.193 7.434 ( 0.000 -3.133 0.616) 3.193 7.579 ( 0.000 -3.646 -0.086) 3.647 7.579 ( 0.000 -3.646 0.086) 3.647 12.160 ( 0.000 -3.432 -0.709) 3.504 12.160 ( 0.000 -3.432 0.709) 3.504 12.190 ( 0.000 -3.119 -0.466) 3.154 12.190 ( 0.000 -3.119 0.466) 3.154 15.011 ( 0.000 -1.099 -3.661) 3.823 15.011 ( 0.000 -1.099 3.661) 3.823 15.336 ( 0.000 -11.835 -0.812) 11.862 15.336 ( 0.000 -11.835 0.812) 11.862 15.878 ( 0.000 -1.919 -1.990) 2.764 15.878 ( 0.000 -1.919 1.990) 2.764 16.088 ( 0.000 -1.871 -1.965) 2.713 16.088 ( 0.000 -1.871 1.965) 2.713 16.269 ( 0.000 3.646 -1.983) 4.150 16.269 ( 0.000 3.646 1.983) 4.150 16.669 ( 0.000 7.703 -5.512) 9.472 16.669 ( 0.000 7.703 5.512) 9.472 ======================= Grid point 128 (42/48) ======================= q-point: ( 0.17 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 3.416 0.111 -5.619) 6.577 0.682 ( 3.416 0.111 5.619) 6.577 1.071 ( 1.756 -4.869 -2.622) 5.802 1.071 ( 1.756 -4.869 2.622) 5.802 1.262 ( 5.628 11.356 -6.549) 14.266 1.262 ( 5.628 11.356 6.549) 14.266 1.545 ( 3.611 9.301 -1.338) 10.067 1.545 ( 3.611 9.301 1.338) 10.067 1.688 ( -1.658 2.985 -1.819) 3.869 1.688 ( -1.658 2.985 1.819) 3.869 1.899 ( 0.668 5.539 -4.684) 7.285 1.899 ( 0.668 5.539 4.684) 7.285 2.037 ( -0.893 -0.930 -4.882) 5.049 2.037 ( -0.893 -0.930 4.882) 5.049 2.074 ( 4.933 1.070 -3.421) 6.097 2.074 ( 4.933 1.070 3.421) 6.097 2.182 ( 0.687 0.754 -1.777) 2.049 2.182 ( 0.687 0.754 1.777) 2.049 2.297 ( 1.989 3.564 -3.239) 5.211 2.297 ( 1.989 3.564 3.239) 5.211 2.482 ( 6.026 5.337 -6.191) 10.155 2.482 ( 6.026 5.337 6.191) 10.155 2.608 ( 2.861 6.465 -5.078) 8.705 2.608 ( 2.861 6.465 5.078) 8.705 2.787 ( -1.385 8.758 -7.851) 11.843 2.787 ( -1.385 8.758 7.851) 11.843 2.864 ( -1.744 4.934 -3.785) 6.458 2.864 ( -1.744 4.934 3.785) 6.458 2.937 ( 1.175 7.321 -7.804) 10.765 2.937 ( 1.175 7.321 7.804) 10.765 3.191 ( -1.649 1.102 -4.848) 5.238 3.191 ( -1.649 1.102 4.848) 5.238 3.531 ( -2.071 -3.712 -7.489) 8.611 3.531 ( -2.071 -3.712 7.489) 8.611 3.585 ( -1.945 -4.382 -2.014) 5.200 3.585 ( -1.945 -4.382 2.014) 5.200 3.778 ( 1.726 -1.260 -1.838) 2.818 3.778 ( 1.726 -1.260 1.838) 2.818 3.937 ( -4.250 2.737 -1.052) 5.163 3.937 ( -4.250 2.737 1.052) 5.163 4.083 ( -0.083 11.906 -0.335) 11.911 4.083 ( -0.083 11.906 0.335) 11.911 4.345 ( -3.044 11.052 -2.738) 11.786 4.345 ( -3.044 11.052 2.738) 11.786 4.540 ( -0.070 0.919 -3.614) 3.729 4.540 ( -0.070 0.919 3.614) 3.729 4.686 ( 1.693 -1.769 -6.370) 6.824 4.686 ( 1.693 -1.769 6.370) 6.824 5.418 ( 3.124 7.690 -0.724) 8.332 5.418 ( 3.124 7.690 0.724) 8.332 5.487 ( 2.517 3.686 -1.425) 4.685 5.487 ( 2.517 3.686 1.425) 4.685 5.689 ( 2.658 -3.975 -1.271) 4.948 5.689 ( 2.658 -3.975 1.271) 4.948 5.909 ( -1.686 -2.247 -1.559) 3.213 5.909 ( -1.686 -2.247 1.559) 3.213 6.853 ( 0.877 -2.906 -1.771) 3.514 6.853 ( 0.877 -2.906 1.771) 3.514 6.957 ( -1.067 -4.554 -0.105) 4.678 6.957 ( -1.067 -4.554 0.105) 4.678 7.121 ( -0.481 8.322 -0.547) 8.354 7.121 ( -0.481 8.322 0.547) 8.354 7.257 ( -1.405 9.852 -0.307) 9.957 7.257 ( -1.405 9.852 0.307) 9.957 7.427 ( -0.755 -3.407 -0.192) 3.494 7.427 ( -0.755 -3.407 0.192) 3.494 7.540 ( -3.460 -3.506 -0.458) 4.947 7.540 ( -3.460 -3.506 0.458) 4.947 12.159 ( -0.063 -3.084 -0.414) 3.112 12.159 ( -0.063 -3.084 0.414) 3.112 12.209 ( 1.671 -3.525 -0.337) 3.916 12.209 ( 1.671 -3.525 0.337) 3.916 15.020 ( 0.967 -1.333 -3.291) 3.680 15.020 ( 0.967 -1.333 3.291) 3.680 15.325 ( -1.109 -11.124 -1.020) 11.225 15.325 ( -1.109 -11.124 1.020) 11.225 15.888 ( 1.072 -1.993 -1.505) 2.717 15.888 ( 1.072 -1.993 1.505) 2.717 16.083 ( -0.558 -2.699 -1.775) 3.278 16.083 ( -0.558 -2.699 1.775) 3.278 16.299 ( 2.705 4.414 -3.194) 6.083 16.299 ( 2.705 4.414 3.194) 6.083 16.643 ( -2.349 6.996 -5.371) 9.128 16.643 ( -2.349 6.996 5.371) 9.128 ======================= Grid point 130 (43/48) ======================= q-point: ( 0.33 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 5.343 0.696 -4.123) 6.785 0.771 ( 5.343 0.696 4.123) 6.785 1.082 ( -0.995 -6.072 -3.364) 7.012 1.082 ( -0.995 -6.072 3.364) 7.012 1.388 ( 7.322 8.420 -5.386) 12.390 1.388 ( 7.322 8.420 5.386) 12.390 1.575 ( -0.890 5.572 -2.158) 6.041 1.575 ( -0.890 5.572 2.158) 6.041 1.661 ( -0.751 2.022 -1.945) 2.905 1.661 ( -0.751 2.022 1.945) 2.905 1.897 ( -0.836 1.994 -3.074) 3.758 1.897 ( -0.836 1.994 3.074) 3.758 2.026 ( -0.165 1.352 -1.987) 2.409 2.026 ( -0.165 1.352 1.987) 2.409 2.133 ( 0.098 -1.413 -2.908) 3.235 2.133 ( 0.098 -1.413 2.908) 3.235 2.269 ( 5.090 8.012 -1.656) 9.635 2.269 ( 5.090 8.012 1.656) 9.635 2.350 ( 6.054 5.584 -3.479) 8.940 2.350 ( 6.054 5.584 3.479) 8.940 2.603 ( 5.669 3.020 -5.422) 8.406 2.603 ( 5.669 3.020 5.422) 8.406 2.675 ( 3.183 8.757 -1.903) 9.510 2.675 ( 3.183 8.757 1.903) 9.510 2.734 ( -3.857 2.993 -4.256) 6.477 2.734 ( -3.857 2.993 4.256) 6.477 2.856 ( 0.607 8.517 -1.599) 8.687 2.856 ( 0.607 8.517 1.599) 8.687 2.967 ( 2.541 7.777 -8.067) 11.489 2.967 ( 2.541 7.777 8.067) 11.489 3.158 ( -1.555 2.354 -1.526) 3.208 3.158 ( -1.555 2.354 1.526) 3.208 3.451 ( -5.506 -2.903 -5.172) 8.093 3.451 ( -5.506 -2.903 5.172) 8.093 3.597 ( 2.672 -4.305 -0.863) 5.139 3.597 ( 2.672 -4.305 0.863) 5.139 3.776 ( -2.759 -0.407 -1.997) 3.430 3.776 ( -2.759 -0.407 1.997) 3.430 3.831 ( -4.288 -1.850 -1.528) 4.914 3.831 ( -4.288 -1.850 1.528) 4.914 4.119 ( 2.712 14.517 -0.513) 14.777 4.119 ( 2.712 14.517 0.513) 14.777 4.301 ( -1.695 14.637 -1.854) 14.851 4.301 ( -1.695 14.637 1.854) 14.851 4.540 ( 0.949 -1.928 -3.645) 4.231 4.540 ( 0.949 -1.928 3.645) 4.231 4.673 ( -3.192 -2.447 -7.308) 8.342 4.673 ( -3.192 -2.447 7.308) 8.342 5.491 ( 4.075 8.696 -0.893) 9.645 5.491 ( 4.075 8.696 0.893) 9.645 5.537 ( 2.206 5.619 -0.567) 6.063 5.537 ( 2.206 5.619 0.567) 6.063 5.745 ( 2.884 -5.500 -0.962) 6.284 5.745 ( 2.884 -5.500 0.962) 6.284 5.867 ( -2.539 -3.770 -1.273) 4.720 5.867 ( -2.539 -3.770 1.273) 4.720 6.871 ( 1.043 -2.897 -1.454) 3.405 6.871 ( 1.043 -2.897 1.454) 3.405 6.927 ( -1.894 -3.885 -0.827) 4.400 6.927 ( -1.894 -3.885 0.827) 4.400 7.116 ( 0.010 8.191 -0.696) 8.221 7.116 ( 0.010 8.191 0.696) 8.221 7.221 ( -2.021 8.774 -0.455) 9.015 7.221 ( -2.021 8.774 0.455) 9.015 7.411 ( -0.734 -3.487 -0.101) 3.565 7.411 ( -0.734 -3.487 0.101) 3.565 7.481 ( -2.266 -3.469 -0.482) 4.172 7.481 ( -2.266 -3.469 0.482) 4.172 12.158 ( -0.036 -2.600 -0.165) 2.606 12.158 ( -0.036 -2.600 0.165) 2.606 12.240 ( 1.405 -4.034 -0.182) 4.275 12.240 ( 1.405 -4.034 0.182) 4.275 15.042 ( 1.179 -1.947 -2.118) 3.109 15.042 ( 1.179 -1.947 2.118) 3.109 15.299 ( -1.361 -9.603 -0.962) 9.746 15.299 ( -1.361 -9.603 0.962) 9.746 15.915 ( 1.544 -1.603 -0.673) 2.325 15.915 ( 1.544 -1.603 0.673) 2.325 16.067 ( -1.077 -4.731 -1.050) 4.964 16.067 ( -1.077 -4.731 1.050) 4.964 16.350 ( 2.225 7.471 -3.429) 8.516 16.350 ( 2.225 7.471 3.429) 8.516 16.599 ( -1.917 4.147 -4.183) 6.194 16.599 ( -1.917 4.147 4.183) 6.194 ======================= Grid point 132 (44/48) ======================= q-point: (-0.50 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( -0.000 0.481 0.000) 0.481 0.836 ( 0.000 0.481 0.000) 0.481 1.059 ( 0.000 -6.106 -0.000) 6.106 1.059 ( 0.000 -6.106 0.000) 6.106 1.493 ( -0.000 3.859 -0.000) 3.859 1.493 ( -0.000 3.859 0.000) 3.859 1.534 ( 0.000 9.172 -0.000) 9.172 1.534 ( 0.000 9.172 0.000) 9.172 1.656 ( 0.000 1.030 -0.000) 1.030 1.656 ( 0.000 1.030 0.000) 1.030 1.884 ( 0.000 1.460 0.000) 1.460 1.884 ( 0.000 1.460 0.000) 1.460 2.027 ( -0.000 1.703 -0.000) 1.703 2.027 ( -0.000 1.703 0.000) 1.703 2.128 ( 0.000 -1.618 -0.000) 1.618 2.128 ( 0.000 -1.618 0.000) 1.618 2.298 ( 0.000 7.938 -0.000) 7.938 2.298 ( 0.000 7.938 0.000) 7.938 2.457 ( 0.000 4.696 -0.000) 4.696 2.457 ( 0.000 4.696 0.000) 4.696 2.657 ( 0.000 10.004 -0.000) 10.004 2.657 ( -0.000 10.004 0.000) 10.004 2.679 ( 0.000 1.334 -0.000) 1.334 2.679 ( 0.000 1.334 0.000) 1.334 2.708 ( -0.000 5.400 -0.000) 5.400 2.708 ( 0.000 5.400 0.000) 5.400 2.864 ( 0.000 8.046 -0.000) 8.046 2.864 ( 0.000 8.046 0.000) 8.046 3.011 ( -0.000 5.830 -0.000) 5.830 3.011 ( 0.000 5.830 0.000) 5.830 3.141 ( 0.000 4.231 0.000) 4.231 3.141 ( 0.000 4.231 0.000) 4.231 3.382 ( 0.000 -2.075 0.000) 2.075 3.382 ( 0.000 -2.075 0.000) 2.075 3.643 ( -0.000 -3.999 0.000) 3.999 3.643 ( 0.000 -3.999 0.000) 3.999 3.719 ( -0.000 0.735 -0.000) 0.735 3.719 ( 0.000 0.735 0.000) 0.735 3.797 ( 0.000 -3.885 -0.000) 3.885 3.797 ( 0.000 -3.885 0.000) 3.885 4.151 ( 0.000 14.916 -0.000) 14.916 4.151 ( 0.000 14.916 0.000) 14.916 4.283 ( -0.000 15.949 0.000) 15.949 4.283 ( -0.000 15.949 0.000) 15.949 4.590 ( 0.000 -1.051 -0.000) 1.051 4.590 ( 0.000 -1.051 0.000) 1.051 4.594 ( -0.000 -4.578 -0.000) 4.578 4.594 ( -0.000 -4.578 0.000) 4.578 5.544 ( -0.000 7.675 -0.000) 7.675 5.544 ( 0.000 7.675 0.000) 7.675 5.551 ( 0.000 8.177 0.000) 8.177 5.551 ( 0.000 8.177 0.000) 8.177 5.782 ( 0.000 -4.689 -0.000) 4.689 5.782 ( 0.000 -4.689 0.000) 4.689 5.832 ( -0.000 -6.191 -0.000) 6.191 5.832 ( 0.000 -6.191 0.000) 6.191 6.893 ( 0.000 -2.820 -0.000) 2.820 6.893 ( 0.000 -2.820 0.000) 2.820 6.895 ( -0.000 -3.507 -0.000) 3.507 6.895 ( 0.000 -3.507 0.000) 3.507 7.118 ( 0.000 8.105 -0.000) 8.105 7.118 ( 0.000 8.105 0.000) 8.105 7.198 ( 0.000 7.920 -0.000) 7.920 7.198 ( 0.000 7.920 0.000) 7.920 7.404 ( 0.000 -3.276 0.000) 3.276 7.404 ( 0.000 -3.276 0.000) 3.276 7.460 ( 0.000 -3.565 -0.000) 3.565 7.460 ( 0.000 -3.565 0.000) 3.565 12.158 ( 0.000 -2.377 0.000) 2.377 12.158 ( 0.000 -2.377 0.000) 2.377 12.254 ( 0.000 -4.240 0.000) 4.240 12.254 ( 0.000 -4.240 0.000) 4.240 15.055 ( 0.000 -2.363 0.000) 2.363 15.055 ( 0.000 -2.363 0.000) 2.363 15.284 ( -0.000 -8.759 0.000) 8.759 15.284 ( 0.000 -8.759 0.000) 8.759 15.933 ( 0.000 -0.801 0.000) 0.801 15.933 ( 0.000 -0.801 0.000) 0.801 16.053 ( 0.000 -6.295 -0.000) 6.295 16.053 ( 0.000 -6.295 0.000) 6.295 16.371 ( 0.000 10.148 0.000) 10.148 16.371 ( 0.000 10.148 0.000) 10.148 16.581 ( 0.000 1.618 0.000) 1.618 16.581 ( 0.000 1.618 0.000) 1.618 ======================= Grid point 140 (45/48) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 0.000 0.618 -0.907) 1.098 0.654 ( 0.000 0.618 0.907) 1.098 0.973 ( 0.000 -1.821 -0.673) 1.942 0.973 ( 0.000 -1.821 0.673) 1.942 1.510 ( 0.000 11.912 -3.483) 12.411 1.510 ( 0.000 11.912 3.483) 12.411 1.690 ( 0.000 6.307 -3.501) 7.214 1.690 ( 0.000 6.307 3.501) 7.214 1.772 ( 0.000 1.434 -0.221) 1.451 1.772 ( 0.000 1.434 0.221) 1.451 1.885 ( 0.000 -4.910 -0.440) 4.930 1.885 ( 0.000 -4.910 0.440) 4.930 1.929 ( 0.000 -6.041 -0.886) 6.105 1.929 ( 0.000 -6.041 0.886) 6.105 2.047 ( 0.000 1.163 -7.104) 7.198 2.047 ( 0.000 1.163 7.104) 7.198 2.174 ( 0.000 0.091 -4.496) 4.497 2.174 ( 0.000 0.091 4.496) 4.497 2.347 ( 0.000 3.052 -1.909) 3.600 2.347 ( 0.000 3.052 1.909) 3.600 2.482 ( 0.000 -0.646 -1.920) 2.025 2.482 ( 0.000 -0.646 1.920) 2.025 2.621 ( 0.000 0.843 -1.623) 1.829 2.621 ( 0.000 0.843 1.623) 1.829 2.945 ( 0.000 6.030 -1.389) 6.188 2.945 ( 0.000 6.030 1.389) 6.188 3.037 ( 0.000 5.052 -8.601) 9.975 3.037 ( 0.000 5.052 8.601) 9.975 3.069 ( 0.000 4.536 -5.487) 7.120 3.069 ( 0.000 4.536 5.487) 7.120 3.173 ( 0.000 -3.459 -3.805) 5.142 3.173 ( 0.000 -3.459 3.805) 5.142 3.440 ( 0.000 -3.717 -3.069) 4.820 3.440 ( 0.000 -3.717 3.069) 4.820 3.601 ( 0.000 0.798 -1.444) 1.650 3.601 ( 0.000 0.798 1.444) 1.650 3.769 ( 0.000 1.577 -0.020) 1.577 3.769 ( 0.000 1.577 0.020) 1.577 3.972 ( 0.000 -2.282 -0.841) 2.432 3.972 ( 0.000 -2.282 0.841) 2.432 4.206 ( 0.000 1.240 -0.396) 1.302 4.206 ( 0.000 1.240 0.396) 1.302 4.480 ( 0.000 1.125 -1.180) 1.630 4.480 ( 0.000 1.125 1.180) 1.630 4.686 ( 0.000 6.244 -1.601) 6.446 4.686 ( 0.000 6.244 1.601) 6.446 4.745 ( 0.000 6.106 -0.142) 6.107 4.745 ( 0.000 6.106 0.142) 6.107 5.425 ( 0.000 0.331 -1.688) 1.720 5.425 ( 0.000 0.331 1.688) 1.720 5.493 ( 0.000 -2.242 -1.382) 2.634 5.493 ( 0.000 -2.242 1.382) 2.634 5.694 ( 0.000 5.088 -0.062) 5.089 5.694 ( 0.000 5.088 0.062) 5.089 5.873 ( 0.000 -2.918 -0.572) 2.974 5.873 ( 0.000 -2.918 0.572) 2.974 6.811 ( 0.000 0.130 -1.125) 1.133 6.811 ( 0.000 0.130 1.125) 1.133 6.868 ( 0.000 -3.790 -0.573) 3.833 6.868 ( 0.000 -3.790 0.573) 3.833 7.266 ( 0.000 3.757 -0.373) 3.776 7.266 ( 0.000 3.757 0.373) 3.776 7.364 ( 0.000 -0.281 -0.591) 0.654 7.364 ( 0.000 -0.281 0.591) 0.654 7.405 ( 0.000 -0.299 -0.304) 0.426 7.405 ( 0.000 -0.299 0.304) 0.426 7.559 ( 0.000 1.604 -0.133) 1.609 7.559 ( 0.000 1.604 0.133) 1.609 12.102 ( 0.000 -1.609 -0.236) 1.627 12.102 ( 0.000 -1.609 0.236) 1.627 12.138 ( 0.000 -1.419 -0.221) 1.436 12.138 ( 0.000 -1.419 0.221) 1.436 15.009 ( 0.000 1.056 -2.165) 2.409 15.009 ( 0.000 1.056 2.165) 2.409 15.135 ( 0.000 -6.295 -0.621) 6.326 15.135 ( 0.000 -6.295 0.621) 6.326 15.845 ( 0.000 -0.891 -0.774) 1.180 15.845 ( 0.000 -0.891 0.774) 1.180 16.030 ( 0.000 -1.912 -0.620) 2.010 16.030 ( 0.000 -1.912 0.620) 2.010 16.355 ( 0.000 2.639 -0.515) 2.689 16.355 ( 0.000 2.639 0.515) 2.689 16.776 ( 0.000 2.465 -2.015) 3.184 16.776 ( 0.000 2.465 2.015) 3.184 ======================= Grid point 142 (46/48) ======================= q-point: ( 0.17 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 3.857 0.575 -1.385) 4.138 0.693 ( 3.857 0.575 1.385) 4.138 0.983 ( 0.644 -2.270 -1.288) 2.688 0.983 ( 0.644 -2.270 1.288) 2.688 1.504 ( 0.574 8.472 -2.746) 8.924 1.504 ( 0.574 8.472 2.746) 8.924 1.696 ( -0.350 5.398 -4.368) 6.953 1.696 ( -0.350 5.398 4.368) 6.953 1.737 ( -1.708 1.548 -1.382) 2.688 1.737 ( -1.708 1.548 1.382) 2.688 1.876 ( -2.928 -6.070 -2.205) 7.091 1.876 ( -2.928 -6.070 2.205) 7.091 1.995 ( 6.148 -1.087 -2.377) 6.681 1.995 ( 6.148 -1.087 2.377) 6.681 2.095 ( 2.638 0.377 -5.266) 5.902 2.095 ( 2.638 0.377 5.266) 5.902 2.227 ( 7.790 1.815 -2.969) 8.532 2.227 ( 7.790 1.815 2.969) 8.532 2.364 ( 1.768 2.331 -2.382) 3.773 2.364 ( 1.768 2.331 2.382) 3.773 2.526 ( 3.982 -0.889 -1.642) 4.399 2.526 ( 3.982 -0.889 1.642) 4.399 2.660 ( 3.457 0.915 -1.641) 3.935 2.660 ( 3.457 0.915 1.641) 3.935 2.945 ( -0.735 6.809 -1.682) 7.052 2.945 ( -0.735 6.809 1.682) 7.052 2.999 ( -2.244 3.903 -4.677) 6.492 2.999 ( -2.244 3.903 4.677) 6.492 3.089 ( 1.213 4.795 -6.476) 8.149 3.089 ( 1.213 4.795 6.476) 8.149 3.171 ( -0.293 -2.809 -3.184) 4.256 3.171 ( -0.293 -2.809 3.184) 4.256 3.442 ( 0.205 -2.887 -3.089) 4.233 3.442 ( 0.205 -2.887 3.089) 4.233 3.542 ( -4.316 -0.417 -0.907) 4.430 3.542 ( -4.316 -0.417 0.907) 4.430 3.780 ( 0.009 1.153 -0.850) 1.432 3.780 ( 0.009 1.153 0.850) 1.432 3.935 ( -4.528 -1.473 -1.052) 4.876 3.935 ( -4.528 -1.473 1.052) 4.876 4.206 ( 1.334 0.983 -0.322) 1.688 4.206 ( 1.334 0.983 0.322) 1.688 4.458 ( -1.927 0.991 -1.227) 2.490 4.458 ( -1.927 0.991 1.227) 2.490 4.691 ( 0.073 7.243 -1.017) 7.314 4.691 ( 0.073 7.243 1.017) 7.314 4.747 ( -0.157 4.971 -2.388) 5.517 4.747 ( -0.157 4.971 2.388) 5.517 5.472 ( 4.467 0.625 -1.455) 4.740 5.472 ( 4.467 0.625 1.455) 4.740 5.533 ( 3.937 -2.425 -1.194) 4.775 5.533 ( 3.937 -2.425 1.194) 4.775 5.696 ( 0.141 4.973 -0.335) 4.987 5.696 ( 0.141 4.973 0.335) 4.987 5.856 ( -1.798 -2.792 -0.517) 3.361 5.856 ( -1.798 -2.792 0.517) 3.361 6.817 ( 0.502 -0.167 -1.056) 1.181 6.817 ( 0.502 -0.167 1.056) 1.181 6.863 ( -0.489 -3.513 -0.358) 3.565 6.863 ( -0.489 -3.513 0.358) 3.565 7.256 ( -0.972 3.404 -0.612) 3.592 7.256 ( -0.972 3.404 0.612) 3.592 7.338 ( -2.585 -0.502 -0.525) 2.686 7.338 ( -2.585 -0.502 0.525) 2.686 7.402 ( -0.205 -0.227 -0.531) 0.612 7.402 ( -0.205 -0.227 0.531) 0.612 7.528 ( -2.910 2.024 -0.481) 3.577 7.528 ( -2.910 2.024 0.481) 3.577 12.110 ( 0.706 -1.272 -0.198) 1.468 12.110 ( 0.706 -1.272 0.198) 1.468 12.147 ( 0.858 -1.770 -0.191) 1.976 12.147 ( 0.858 -1.770 0.191) 1.976 15.015 ( 0.653 1.051 -1.944) 2.305 15.015 ( 0.653 1.051 1.944) 2.305 15.132 ( -0.306 -6.225 -0.545) 6.256 15.132 ( -0.306 -6.225 0.545) 6.256 15.853 ( 0.829 -1.003 -0.648) 1.454 15.853 ( 0.829 -1.003 0.648) 1.454 16.018 ( -1.309 -2.011 -0.548) 2.461 16.018 ( -1.309 -2.011 0.548) 2.461 16.390 ( 3.504 2.709 -0.900) 4.520 16.390 ( 3.504 2.709 0.900) 4.520 16.746 ( -3.024 2.456 -1.960) 4.361 16.746 ( -3.024 2.456 1.960) 4.361 ======================= Grid point 144 (47/48) ======================= q-point: ( 0.33 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 5.440 0.578 -1.636) 5.710 0.785 ( 5.440 0.578 1.636) 5.710 0.975 ( -1.816 -3.086 -1.734) 3.978 0.975 ( -1.816 -3.086 1.734) 3.978 1.548 ( 3.580 5.111 -1.577) 6.436 1.548 ( 3.580 5.111 1.577) 6.436 1.667 ( -1.814 2.811 -3.619) 4.928 1.667 ( -1.814 2.811 3.619) 4.928 1.726 ( -0.111 3.836 -0.995) 3.965 1.726 ( -0.111 3.836 0.995) 3.965 1.848 ( -0.394 -5.139 -1.052) 5.261 1.848 ( -0.394 -5.139 1.052) 5.261 2.047 ( 0.981 0.452 -2.398) 2.630 2.047 ( 0.981 0.452 2.398) 2.630 2.106 ( -0.924 -0.336 -2.630) 2.808 2.106 ( -0.924 -0.336 2.630) 2.808 2.404 ( 3.475 3.051 -2.471) 5.243 2.404 ( 3.475 3.051 2.471) 5.243 2.467 ( 11.288 5.363 -1.208) 12.555 2.467 ( 11.288 5.363 1.208) 12.555 2.590 ( 2.935 -3.490 -2.543) 5.221 2.590 ( 2.935 -3.490 2.543) 5.221 2.718 ( 2.616 0.820 -2.117) 3.464 2.718 ( 2.616 0.820 2.117) 3.464 2.922 ( -0.840 7.930 -1.610) 8.135 2.922 ( -0.840 7.930 1.610) 8.135 2.977 ( -0.682 2.356 -0.702) 2.551 2.977 ( -0.682 2.356 0.702) 2.551 3.094 ( -0.803 3.258 -4.725) 5.795 3.094 ( -0.803 3.258 4.725) 5.795 3.157 ( -1.442 -2.302 -1.617) 3.161 3.157 ( -1.442 -2.302 1.617) 3.161 3.438 ( -0.505 1.964 -2.777) 3.438 3.438 ( -0.505 1.964 2.777) 3.438 3.511 ( 1.616 -3.471 -0.394) 3.849 3.511 ( 1.616 -3.471 0.394) 3.849 3.758 ( -1.913 -0.140 -0.204) 1.929 3.758 ( -1.913 -0.140 0.204) 1.929 3.820 ( -6.434 -0.297 -0.328) 6.449 3.820 ( -6.434 -0.297 0.328) 6.449 4.269 ( 4.535 0.685 -0.551) 4.620 4.269 ( 4.535 0.685 0.551) 4.620 4.419 ( -2.113 0.208 -1.304) 2.492 4.419 ( -2.113 0.208 1.304) 2.492 4.683 ( -0.673 8.291 -0.969) 8.375 4.683 ( -0.673 8.291 0.969) 8.375 4.726 ( -2.120 4.778 -3.083) 6.069 4.726 ( -2.120 4.778 3.083) 6.069 5.568 ( 5.068 0.967 -0.880) 5.234 5.568 ( 5.068 0.967 0.880) 5.234 5.622 ( 4.863 -3.580 -0.713) 6.081 5.622 ( 4.863 -3.580 0.713) 6.081 5.695 ( -0.312 5.199 -0.351) 5.220 5.695 ( -0.312 5.199 0.351) 5.220 5.808 ( -3.250 -2.257 -0.340) 3.972 5.808 ( -3.250 -2.257 0.340) 3.972 6.827 ( 0.508 -0.855 -0.799) 1.276 6.827 ( 0.508 -0.855 0.799) 1.276 6.850 ( -0.801 -2.701 -0.068) 2.818 6.850 ( -0.801 -2.701 0.068) 2.818 7.236 ( -0.892 2.213 -0.700) 2.487 7.236 ( -0.892 2.213 0.700) 2.487 7.280 ( -3.053 -0.697 -0.314) 3.147 7.280 ( -3.053 -0.697 0.314) 3.147 7.405 ( 0.635 0.568 -0.725) 1.119 7.405 ( 0.635 0.568 0.725) 1.119 7.471 ( -2.794 2.219 -0.710) 3.638 7.471 ( -2.794 2.219 0.710) 3.638 12.124 ( 0.702 -0.378 -0.123) 0.806 12.124 ( 0.702 -0.378 0.123) 0.806 12.163 ( 0.697 -2.656 -0.114) 2.748 12.163 ( 0.697 -2.656 0.114) 2.748 15.030 ( 0.781 1.134 -1.257) 1.864 15.030 ( 0.781 1.134 1.257) 1.864 15.125 ( -0.441 -6.140 -0.390) 6.168 15.125 ( -0.441 -6.140 0.390) 6.168 15.879 ( 1.935 -1.165 -0.410) 2.296 15.879 ( 1.935 -1.165 0.410) 2.296 15.982 ( -2.429 -2.284 -0.372) 3.355 15.982 ( -2.429 -2.284 0.372) 3.355 16.473 ( 4.910 3.215 -1.321) 6.016 16.473 ( 4.910 3.215 1.321) 6.016 16.673 ( -4.429 2.078 -1.786) 5.208 16.673 ( -4.429 2.078 1.786) 5.208 ======================= Grid point 146 (48/48) ======================= q-point: (-0.50 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( -0.000 2.107 0.000) 2.107 0.861 ( 0.000 2.107 0.000) 2.107 0.935 ( 0.000 -4.935 -0.000) 4.935 0.935 ( 0.000 -4.935 0.000) 4.935 1.594 ( 0.000 4.473 0.000) 4.473 1.594 ( 0.000 4.473 0.000) 4.473 1.646 ( 0.000 0.319 -0.000) 0.319 1.646 ( 0.000 0.319 0.000) 0.319 1.726 ( 0.000 5.872 -0.000) 5.872 1.726 ( 0.000 5.872 0.000) 5.872 1.846 ( 0.000 -4.491 -0.000) 4.491 1.846 ( 0.000 -4.491 0.000) 4.491 2.060 ( -0.000 1.495 -0.000) 1.495 2.060 ( -0.000 1.495 0.000) 1.495 2.088 ( 0.000 -1.313 -0.000) 1.313 2.088 ( 0.000 -1.313 0.000) 1.313 2.449 ( -0.000 5.317 -0.000) 5.317 2.449 ( -0.000 5.317 0.000) 5.317 2.513 ( 0.000 -0.280 -0.000) 0.280 2.513 ( 0.000 -0.280 0.000) 0.280 2.712 ( 0.000 1.627 -0.000) 1.627 2.712 ( 0.000 1.627 0.000) 1.627 2.727 ( -0.000 0.575 -0.000) 0.575 2.727 ( -0.000 0.575 0.000) 0.575 2.909 ( 0.000 8.011 -0.000) 8.011 2.909 ( -0.000 8.011 0.000) 8.011 2.969 ( 0.000 1.870 -0.000) 1.870 2.969 ( 0.000 1.870 0.000) 1.870 3.083 ( -0.000 1.096 0.000) 1.096 3.083 ( 0.000 1.096 0.000) 1.096 3.128 ( 0.000 -3.325 0.000) 3.325 3.128 ( 0.000 -3.325 0.000) 3.325 3.440 ( 0.000 5.330 0.000) 5.330 3.440 ( 0.000 5.330 0.000) 5.330 3.544 ( 0.000 -4.571 0.000) 4.571 3.544 ( 0.000 -4.571 0.000) 4.571 3.733 ( 0.000 0.502 -0.000) 0.502 3.733 ( 0.000 0.502 0.000) 0.502 3.746 ( -0.000 -1.050 -0.000) 1.050 3.746 ( 0.000 -1.050 0.000) 1.050 4.332 ( 0.000 2.815 0.000) 2.815 4.332 ( 0.000 2.815 0.000) 2.815 4.386 ( 0.000 -2.695 0.000) 2.695 4.386 ( 0.000 -2.695 0.000) 2.695 4.685 ( 0.000 6.750 -0.000) 6.750 4.685 ( 0.000 6.750 0.000) 6.750 4.687 ( -0.000 7.379 -0.000) 7.379 4.687 ( -0.000 7.379 0.000) 7.379 5.641 ( -0.000 0.154 0.000) 0.154 5.641 ( 0.000 0.154 0.000) 0.154 5.649 ( -0.000 0.054 0.000) 0.054 5.649 ( 0.000 0.054 0.000) 0.054 5.720 ( 0.000 1.010 0.000) 1.010 5.720 ( 0.000 1.010 0.000) 1.010 5.747 ( -0.000 -1.026 0.000) 1.026 5.747 ( -0.000 -1.026 0.000) 1.026 6.835 ( -0.000 -1.610 -0.000) 1.610 6.835 ( 0.000 -1.610 0.000) 1.610 6.838 ( 0.000 -1.795 -0.000) 1.795 6.838 ( -0.000 -1.795 0.000) 1.795 7.230 ( 0.000 1.651 0.000) 1.651 7.230 ( 0.000 1.651 0.000) 1.651 7.245 ( 0.000 -0.845 0.000) 0.845 7.245 ( 0.000 -0.845 0.000) 0.845 7.427 ( 0.000 2.293 -0.000) 2.293 7.427 ( 0.000 2.293 0.000) 2.293 7.428 ( -0.000 0.896 -0.000) 0.896 7.428 ( -0.000 0.896 0.000) 0.896 12.131 ( 0.000 0.215 0.000) 0.215 12.131 ( 0.000 0.215 0.000) 0.215 12.170 ( 0.000 -3.233 0.000) 3.233 12.170 ( 0.000 -3.233 0.000) 3.233 15.039 ( 0.000 1.285 0.000) 1.285 15.039 ( 0.000 1.285 0.000) 1.285 15.120 ( 0.000 -6.192 0.000) 6.192 15.120 ( 0.000 -6.192 0.000) 6.192 15.913 ( 0.000 -0.323 -0.000) 0.323 15.913 ( 0.000 -0.323 0.000) 0.323 15.942 ( -0.000 -3.345 -0.000) 3.345 15.942 ( -0.000 -3.345 0.000) 3.345 16.546 ( 0.000 5.568 0.000) 5.568 16.546 ( 0.000 5.568 0.000) 5.568 16.605 ( -0.000 -0.211 -0.000) 0.211 16.605 ( -0.000 -0.211 0.000) 0.211 =================== 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 3/14112 10.0 32.639 20.131 19.349 0.000 0.000 -0.000 3/14112 20.0 7.242 4.918 3.748 0.000 0.000 -0.000 3/14112 30.0 3.521 2.621 1.746 0.000 0.000 -0.000 3/14112 40.0 2.282 1.823 1.127 0.000 0.000 -0.000 3/14112 50.0 1.692 1.432 0.842 0.000 0.000 -0.000 3/14112 60.0 1.351 1.201 0.678 0.000 0.000 -0.000 3/14112 70.0 1.128 1.048 0.572 0.000 0.000 -0.000 3/14112 80.0 0.972 0.938 0.496 0.000 0.000 -0.000 3/14112 90.0 0.855 0.854 0.439 0.000 0.000 -0.000 3/14112 100.0 0.765 0.788 0.394 0.000 0.000 -0.000 3/14112 110.0 0.693 0.734 0.358 0.000 0.000 -0.000 3/14112 120.0 0.634 0.689 0.329 0.000 0.000 -0.000 3/14112 130.0 0.585 0.651 0.304 0.000 0.000 -0.000 3/14112 140.0 0.543 0.619 0.283 0.000 0.000 -0.000 3/14112 150.0 0.508 0.591 0.265 0.000 0.000 -0.000 3/14112 160.0 0.477 0.566 0.250 0.000 0.000 -0.000 3/14112 170.0 0.450 0.543 0.236 0.000 0.000 -0.000 3/14112 180.0 0.426 0.523 0.224 0.000 0.000 -0.000 3/14112 190.0 0.405 0.505 0.213 0.000 0.000 -0.000 3/14112 200.0 0.386 0.488 0.203 0.000 0.000 -0.000 3/14112 210.0 0.369 0.473 0.194 0.000 0.000 -0.000 3/14112 220.0 0.353 0.459 0.186 0.000 0.000 -0.000 3/14112 230.0 0.339 0.445 0.179 0.000 0.000 -0.000 3/14112 240.0 0.326 0.433 0.172 0.000 0.000 -0.000 3/14112 250.0 0.313 0.421 0.166 0.000 0.000 -0.000 3/14112 260.0 0.302 0.410 0.160 0.000 0.000 -0.000 3/14112 270.0 0.292 0.399 0.155 0.000 0.000 -0.000 3/14112 280.0 0.282 0.389 0.150 0.000 0.000 -0.000 3/14112 290.0 0.273 0.380 0.145 0.000 0.000 -0.000 3/14112 300.0 0.265 0.371 0.141 0.000 0.000 -0.000 3/14112 310.0 0.257 0.362 0.137 0.000 0.000 -0.000 3/14112 320.0 0.249 0.354 0.133 0.000 0.000 -0.000 3/14112 330.0 0.242 0.346 0.129 0.000 0.000 -0.000 3/14112 340.0 0.236 0.338 0.126 0.000 0.000 -0.000 3/14112 350.0 0.230 0.331 0.122 0.000 0.000 -0.000 3/14112 360.0 0.224 0.324 0.119 0.000 0.000 -0.000 3/14112 370.0 0.218 0.317 0.116 0.000 0.000 -0.000 3/14112 380.0 0.213 0.311 0.113 0.000 0.000 -0.000 3/14112 390.0 0.208 0.305 0.111 0.000 0.000 -0.000 3/14112 400.0 0.203 0.299 0.108 0.000 0.000 -0.000 3/14112 410.0 0.198 0.293 0.106 0.000 0.000 -0.000 3/14112 420.0 0.194 0.288 0.103 0.000 0.000 -0.000 3/14112 430.0 0.189 0.282 0.101 0.000 0.000 -0.000 3/14112 440.0 0.185 0.277 0.099 0.000 0.000 -0.000 3/14112 450.0 0.182 0.272 0.097 0.000 0.000 -0.000 3/14112 460.0 0.178 0.268 0.095 0.000 0.000 -0.000 3/14112 470.0 0.174 0.263 0.093 0.000 0.000 -0.000 3/14112 480.0 0.171 0.258 0.091 0.000 0.000 -0.000 3/14112 490.0 0.168 0.254 0.090 0.000 0.000 -0.000 3/14112 500.0 0.164 0.250 0.088 0.000 0.000 -0.000 3/14112 510.0 0.161 0.246 0.086 0.000 0.000 -0.000 3/14112 520.0 0.158 0.242 0.085 0.000 0.000 -0.000 3/14112 530.0 0.156 0.238 0.083 0.000 0.000 -0.000 3/14112 540.0 0.153 0.234 0.082 0.000 0.000 -0.000 3/14112 550.0 0.150 0.231 0.080 0.000 0.000 -0.000 3/14112 560.0 0.148 0.227 0.079 0.000 0.000 -0.000 3/14112 570.0 0.145 0.224 0.078 0.000 0.000 -0.000 3/14112 580.0 0.143 0.221 0.076 0.000 0.000 -0.000 3/14112 590.0 0.140 0.218 0.075 0.000 0.000 -0.000 3/14112 600.0 0.138 0.214 0.074 0.000 0.000 -0.000 3/14112 610.0 0.136 0.211 0.073 0.000 0.000 -0.000 3/14112 620.0 0.134 0.208 0.072 0.000 0.000 -0.000 3/14112 630.0 0.132 0.206 0.071 0.000 0.000 -0.000 3/14112 640.0 0.130 0.203 0.070 0.000 0.000 -0.000 3/14112 650.0 0.128 0.200 0.069 0.000 0.000 -0.000 3/14112 660.0 0.126 0.197 0.068 0.000 0.000 -0.000 3/14112 670.0 0.124 0.195 0.067 0.000 0.000 -0.000 3/14112 680.0 0.123 0.192 0.066 0.000 0.000 -0.000 3/14112 690.0 0.121 0.190 0.065 0.000 0.000 -0.000 3/14112 700.0 0.119 0.188 0.064 0.000 0.000 -0.000 3/14112 710.0 0.118 0.185 0.063 0.000 0.000 -0.000 3/14112 720.0 0.116 0.183 0.062 0.000 0.000 -0.000 3/14112 730.0 0.115 0.181 0.061 0.000 0.000 -0.000 3/14112 740.0 0.113 0.179 0.061 0.000 0.000 -0.000 3/14112 750.0 0.112 0.176 0.060 0.000 0.000 -0.000 3/14112 760.0 0.110 0.174 0.059 0.000 0.000 -0.000 3/14112 770.0 0.109 0.172 0.058 0.000 0.000 -0.000 3/14112 780.0 0.108 0.170 0.058 0.000 0.000 -0.000 3/14112 790.0 0.106 0.169 0.057 0.000 0.000 -0.000 3/14112 800.0 0.105 0.167 0.056 0.000 0.000 -0.000 3/14112 810.0 0.104 0.165 0.056 0.000 0.000 -0.000 3/14112 820.0 0.102 0.163 0.055 0.000 0.000 -0.000 3/14112 830.0 0.101 0.161 0.054 0.000 0.000 -0.000 3/14112 840.0 0.100 0.159 0.054 0.000 0.000 -0.000 3/14112 850.0 0.099 0.158 0.053 0.000 0.000 -0.000 3/14112 860.0 0.098 0.156 0.052 0.000 0.000 -0.000 3/14112 870.0 0.097 0.155 0.052 0.000 0.000 -0.000 3/14112 880.0 0.096 0.153 0.051 0.000 0.000 -0.000 3/14112 890.0 0.095 0.151 0.051 0.000 0.000 -0.000 3/14112 900.0 0.094 0.150 0.050 0.000 0.000 -0.000 3/14112 910.0 0.093 0.148 0.050 0.000 0.000 -0.000 3/14112 920.0 0.092 0.147 0.049 0.000 0.000 -0.000 3/14112 930.0 0.091 0.145 0.049 0.000 0.000 -0.000 3/14112 940.0 0.090 0.144 0.048 0.000 0.000 -0.000 3/14112 950.0 0.089 0.143 0.048 0.000 0.000 -0.000 3/14112 960.0 0.088 0.141 0.047 0.000 0.000 -0.000 3/14112 970.0 0.087 0.140 0.047 0.000 0.000 -0.000 3/14112 980.0 0.086 0.139 0.046 0.000 0.000 -0.000 3/14112 990.0 0.085 0.137 0.046 0.000 0.000 -0.000 3/14112 1000.0 0.085 0.136 0.045 0.000 0.000 -0.000 3/14112 Thermal conductivity related properties were written into "kappa-m674.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:11:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|