----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:14:19]------------------------- 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 10.065476989999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.150217510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.689415460000003 Atomic positions (fractional): *1 S 0.83616761707425 0.99936710867203 0.85158141127167 32.065 2 S 0.16383238292575 0.49936710867203 0.14841858872833 32.065 3 S 0.33616761707425 0.50063289132797 0.64841858872833 32.065 4 S 0.66383238292575 0.00063289132797 0.35158141127167 32.065 5 S 0.16383238292575 0.00063289132797 0.14841858872833 32.065 6 S 0.83616761707425 0.50063289132797 0.85158141127167 32.065 7 S 0.66383238292575 0.49936710867203 0.35158141127167 32.065 8 S 0.33616761707425 0.99936710867203 0.64841858872833 32.065 *9 S 0.46832175398371 0.25000000000000 0.10659140836620 32.065 10 S 0.53167824601629 0.75000000000000 0.89340859163380 32.065 11 S 0.96832175398371 0.25000000000000 0.39340859163380 32.065 12 S 0.03167824601629 0.75000000000000 0.60659140836620 32.065 *13 S 0.28813036635501 0.75000000000000 0.40798323457562 32.065 14 S 0.71186963364499 0.25000000000000 0.59201676542438 32.065 15 S 0.78813036635501 0.75000000000000 0.09201676542438 32.065 16 S 0.21186963364499 0.25000000000000 0.90798323457562 32.065 *17 Cs 0.34559827102018 0.25000000000000 0.39733632538636 132.905 18 Cs 0.65440172897982 0.75000000000000 0.60266367461364 132.905 19 Cs 0.84559827102018 0.25000000000000 0.10266367461364 132.905 20 Cs 0.15440172897982 0.75000000000000 0.89733632538636 132.905 *21 Cs 0.03653807456761 0.25000000000000 0.66870076459239 132.905 22 Cs 0.96346192543239 0.75000000000000 0.33129923540761 132.905 23 Cs 0.53653807456761 0.25000000000000 0.83129923540761 132.905 24 Cs 0.46346192543239 0.75000000000000 0.16870076459239 132.905 *25 W 0.25296890673223 0.25000000000000 0.07766864560040 183.840 26 W 0.74703109326777 0.75000000000000 0.92233135439960 183.840 27 W 0.75296890673223 0.25000000000000 0.42233135439960 183.840 28 W 0.24703109326777 0.75000000000000 0.57766864560040 183.840 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.065476989999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.150217510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.689415460000003 Atomic positions (fractional): *1 S 0.83616761707425 0.99936710867203 0.85158141127167 32.065 > 1 2 S 0.16383238292575 0.49936710867203 0.14841858872833 32.065 > 2 3 S 0.33616761707425 0.50063289132797 0.64841858872833 32.065 > 3 4 S 0.66383238292575 0.00063289132797 0.35158141127167 32.065 > 4 5 S 0.16383238292575 0.00063289132797 0.14841858872833 32.065 > 5 6 S 0.83616761707425 0.50063289132797 0.85158141127167 32.065 > 6 7 S 0.66383238292575 0.49936710867203 0.35158141127167 32.065 > 7 8 S 0.33616761707425 0.99936710867203 0.64841858872833 32.065 > 8 *9 S 0.46832175398371 0.25000000000000 0.10659140836620 32.065 > 9 10 S 0.53167824601629 0.75000000000000 0.89340859163380 32.065 > 10 11 S 0.96832175398371 0.25000000000000 0.39340859163380 32.065 > 11 12 S 0.03167824601629 0.75000000000000 0.60659140836620 32.065 > 12 *13 S 0.28813036635501 0.75000000000000 0.40798323457562 32.065 > 13 14 S 0.71186963364499 0.25000000000000 0.59201676542438 32.065 > 14 15 S 0.78813036635501 0.75000000000000 0.09201676542438 32.065 > 15 16 S 0.21186963364499 0.25000000000000 0.90798323457562 32.065 > 16 *17 Cs 0.34559827102018 0.25000000000000 0.39733632538636 132.905 > 17 18 Cs 0.65440172897982 0.75000000000000 0.60266367461364 132.905 > 18 19 Cs 0.84559827102018 0.25000000000000 0.10266367461364 132.905 > 19 20 Cs 0.15440172897982 0.75000000000000 0.89733632538636 132.905 > 20 *21 Cs 0.03653807456761 0.25000000000000 0.66870076459239 132.905 > 21 22 Cs 0.96346192543239 0.75000000000000 0.33129923540761 132.905 > 22 23 Cs 0.53653807456761 0.25000000000000 0.83129923540761 132.905 > 23 24 Cs 0.46346192543239 0.75000000000000 0.16870076459239 132.905 > 24 *25 W 0.25296890673223 0.25000000000000 0.07766864560040 183.840 > 25 26 W 0.74703109326777 0.75000000000000 0.92233135439960 183.840 > 26 27 W 0.75296890673223 0.25000000000000 0.42233135439960 183.840 > 27 28 W 0.24703109326777 0.75000000000000 0.57766864560040 183.840 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 20.130953979999997 0.000000000000000 0.000000000000000 b 0.000000000000000 14.300435020000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.689415460000003 Atomic positions (fractional): *1 S 0.41808380853712 0.49968355433602 0.85158141127167 32.065 > 1 2 S 0.91808380853712 0.49968355433602 0.85158141127167 32.065 > 1 3 S 0.41808380853712 0.99968355433602 0.85158141127167 32.065 > 1 4 S 0.91808380853712 0.99968355433602 0.85158141127167 32.065 > 1 5 S 0.08191619146288 0.24968355433602 0.14841858872833 32.065 > 2 6 S 0.58191619146288 0.24968355433602 0.14841858872833 32.065 > 2 7 S 0.08191619146288 0.74968355433602 0.14841858872833 32.065 > 2 8 S 0.58191619146288 0.74968355433602 0.14841858872833 32.065 > 2 9 S 0.16808380853712 0.25031644566398 0.64841858872833 32.065 > 3 10 S 0.66808380853712 0.25031644566398 0.64841858872833 32.065 > 3 11 S 0.16808380853712 0.75031644566398 0.64841858872833 32.065 > 3 12 S 0.66808380853712 0.75031644566398 0.64841858872833 32.065 > 3 13 S 0.33191619146288 0.00031644566398 0.35158141127167 32.065 > 4 14 S 0.83191619146288 0.00031644566398 0.35158141127167 32.065 > 4 15 S 0.33191619146288 0.50031644566398 0.35158141127167 32.065 > 4 16 S 0.83191619146288 0.50031644566398 0.35158141127167 32.065 > 4 17 S 0.08191619146288 0.00031644566398 0.14841858872833 32.065 > 5 18 S 0.58191619146288 0.00031644566398 0.14841858872833 32.065 > 5 19 S 0.08191619146288 0.50031644566398 0.14841858872833 32.065 > 5 20 S 0.58191619146288 0.50031644566398 0.14841858872833 32.065 > 5 21 S 0.41808380853712 0.25031644566398 0.85158141127167 32.065 > 6 22 S 0.91808380853712 0.25031644566398 0.85158141127167 32.065 > 6 23 S 0.41808380853712 0.75031644566398 0.85158141127167 32.065 > 6 24 S 0.91808380853712 0.75031644566398 0.85158141127167 32.065 > 6 25 S 0.33191619146288 0.24968355433602 0.35158141127167 32.065 > 7 26 S 0.83191619146288 0.24968355433602 0.35158141127167 32.065 > 7 27 S 0.33191619146288 0.74968355433602 0.35158141127167 32.065 > 7 28 S 0.83191619146288 0.74968355433602 0.35158141127167 32.065 > 7 29 S 0.16808380853712 0.49968355433602 0.64841858872833 32.065 > 8 30 S 0.66808380853712 0.49968355433602 0.64841858872833 32.065 > 8 31 S 0.16808380853712 0.99968355433602 0.64841858872833 32.065 > 8 32 S 0.66808380853712 0.99968355433602 0.64841858872833 32.065 > 8 *33 S 0.23416087699186 0.12500000000000 0.10659140836620 32.065 > 9 34 S 0.73416087699186 0.12500000000000 0.10659140836620 32.065 > 9 35 S 0.23416087699186 0.62500000000000 0.10659140836620 32.065 > 9 36 S 0.73416087699186 0.62500000000000 0.10659140836620 32.065 > 9 37 S 0.26583912300814 0.37500000000000 0.89340859163380 32.065 > 10 38 S 0.76583912300814 0.37500000000000 0.89340859163380 32.065 > 10 39 S 0.26583912300814 0.87500000000000 0.89340859163380 32.065 > 10 40 S 0.76583912300814 0.87500000000000 0.89340859163380 32.065 > 10 41 S 0.48416087699186 0.12500000000000 0.39340859163380 32.065 > 11 42 S 0.98416087699186 0.12500000000000 0.39340859163380 32.065 > 11 43 S 0.48416087699186 0.62500000000000 0.39340859163380 32.065 > 11 44 S 0.98416087699186 0.62500000000000 0.39340859163380 32.065 > 11 45 S 0.01583912300814 0.37500000000000 0.60659140836620 32.065 > 12 46 S 0.51583912300814 0.37500000000000 0.60659140836620 32.065 > 12 47 S 0.01583912300814 0.87500000000000 0.60659140836620 32.065 > 12 48 S 0.51583912300814 0.87500000000000 0.60659140836620 32.065 > 12 *49 S 0.14406518317751 0.37500000000000 0.40798323457562 32.065 > 13 50 S 0.64406518317751 0.37500000000000 0.40798323457562 32.065 > 13 51 S 0.14406518317751 0.87500000000000 0.40798323457562 32.065 > 13 52 S 0.64406518317751 0.87500000000000 0.40798323457562 32.065 > 13 53 S 0.35593481682249 0.12500000000000 0.59201676542438 32.065 > 14 54 S 0.85593481682249 0.12500000000000 0.59201676542438 32.065 > 14 55 S 0.35593481682249 0.62500000000000 0.59201676542438 32.065 > 14 56 S 0.85593481682249 0.62500000000000 0.59201676542438 32.065 > 14 57 S 0.39406518317751 0.37500000000000 0.09201676542438 32.065 > 15 58 S 0.89406518317751 0.37500000000000 0.09201676542438 32.065 > 15 59 S 0.39406518317751 0.87500000000000 0.09201676542438 32.065 > 15 60 S 0.89406518317751 0.87500000000000 0.09201676542438 32.065 > 15 61 S 0.10593481682249 0.12500000000000 0.90798323457562 32.065 > 16 62 S 0.60593481682249 0.12500000000000 0.90798323457562 32.065 > 16 63 S 0.10593481682249 0.62500000000000 0.90798323457562 32.065 > 16 64 S 0.60593481682249 0.62500000000000 0.90798323457562 32.065 > 16 *65 Cs 0.17279913551009 0.12500000000000 0.39733632538636 132.905 > 17 66 Cs 0.67279913551009 0.12500000000000 0.39733632538636 132.905 > 17 67 Cs 0.17279913551009 0.62500000000000 0.39733632538636 132.905 > 17 68 Cs 0.67279913551009 0.62500000000000 0.39733632538636 132.905 > 17 69 Cs 0.32720086448991 0.37500000000000 0.60266367461364 132.905 > 18 70 Cs 0.82720086448991 0.37500000000000 0.60266367461364 132.905 > 18 71 Cs 0.32720086448991 0.87500000000000 0.60266367461364 132.905 > 18 72 Cs 0.82720086448991 0.87500000000000 0.60266367461364 132.905 > 18 73 Cs 0.42279913551009 0.12500000000000 0.10266367461364 132.905 > 19 74 Cs 0.92279913551009 0.12500000000000 0.10266367461364 132.905 > 19 75 Cs 0.42279913551009 0.62500000000000 0.10266367461364 132.905 > 19 76 Cs 0.92279913551009 0.62500000000000 0.10266367461364 132.905 > 19 77 Cs 0.07720086448991 0.37500000000000 0.89733632538636 132.905 > 20 78 Cs 0.57720086448991 0.37500000000000 0.89733632538636 132.905 > 20 79 Cs 0.07720086448991 0.87500000000000 0.89733632538636 132.905 > 20 80 Cs 0.57720086448991 0.87500000000000 0.89733632538636 132.905 > 20 *81 Cs 0.01826903728381 0.12500000000000 0.66870076459239 132.905 > 21 82 Cs 0.51826903728381 0.12500000000000 0.66870076459239 132.905 > 21 83 Cs 0.01826903728381 0.62500000000000 0.66870076459239 132.905 > 21 84 Cs 0.51826903728381 0.62500000000000 0.66870076459239 132.905 > 21 85 Cs 0.48173096271619 0.37500000000000 0.33129923540761 132.905 > 22 86 Cs 0.98173096271619 0.37500000000000 0.33129923540761 132.905 > 22 87 Cs 0.48173096271619 0.87500000000000 0.33129923540761 132.905 > 22 88 Cs 0.98173096271619 0.87500000000000 0.33129923540761 132.905 > 22 89 Cs 0.26826903728381 0.12500000000000 0.83129923540761 132.905 > 23 90 Cs 0.76826903728381 0.12500000000000 0.83129923540761 132.905 > 23 91 Cs 0.26826903728381 0.62500000000000 0.83129923540761 132.905 > 23 92 Cs 0.76826903728381 0.62500000000000 0.83129923540761 132.905 > 23 93 Cs 0.23173096271619 0.37500000000000 0.16870076459239 132.905 > 24 94 Cs 0.73173096271619 0.37500000000000 0.16870076459239 132.905 > 24 95 Cs 0.23173096271619 0.87500000000000 0.16870076459239 132.905 > 24 96 Cs 0.73173096271619 0.87500000000000 0.16870076459239 132.905 > 24 *97 W 0.12648445336611 0.12500000000000 0.07766864560040 183.840 > 25 98 W 0.62648445336611 0.12500000000000 0.07766864560040 183.840 > 25 99 W 0.12648445336611 0.62500000000000 0.07766864560040 183.840 > 25 100 W 0.62648445336611 0.62500000000000 0.07766864560040 183.840 > 25 101 W 0.37351554663389 0.37500000000000 0.92233135439960 183.840 > 26 102 W 0.87351554663389 0.37500000000000 0.92233135439960 183.840 > 26 103 W 0.37351554663389 0.87500000000000 0.92233135439960 183.840 > 26 104 W 0.87351554663389 0.87500000000000 0.92233135439960 183.840 > 26 105 W 0.37648445336611 0.12500000000000 0.42233135439960 183.840 > 27 106 W 0.87648445336611 0.12500000000000 0.42233135439960 183.840 > 27 107 W 0.37648445336611 0.62500000000000 0.42233135439960 183.840 > 27 108 W 0.87648445336611 0.62500000000000 0.42233135439960 183.840 > 27 109 W 0.12351554663389 0.37500000000000 0.57766864560040 183.840 > 28 110 W 0.62351554663389 0.37500000000000 0.57766864560040 183.840 > 28 111 W 0.12351554663389 0.87500000000000 0.57766864560040 183.840 > 28 112 W 0.62351554663389 0.87500000000000 0.57766864560040 183.840 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9822754 0.0000000 0.0000000 0.0000000 4.2468658 0.0000000 0.0000000 0.0000000 4.0924821 -------------------------- Born effective charges -------------------------- 1 S -0.8738978 -0.6530555 0.3729863 -0.7568291 -2.0519989 0.7613449 0.3062990 0.7042892 -0.7995629 2 S -0.8738978 0.6530555 0.3729863 0.7568291 -2.0519989 -0.7613449 0.3062990 -0.7042892 -0.7995629 3 S -0.8738978 0.6530555 -0.3729863 0.7568291 -2.0519989 0.7613449 -0.3062990 0.7042892 -0.7995629 4 S -0.8738978 -0.6530555 -0.3729863 -0.7568291 -2.0519989 -0.7613449 -0.3062990 -0.7042892 -0.7995629 5 S -0.8738978 -0.6530555 0.3729863 -0.7568291 -2.0519989 0.7613449 0.3062990 0.7042892 -0.7995629 6 S -0.8738978 0.6530555 0.3729863 0.7568291 -2.0519989 -0.7613449 0.3062990 -0.7042892 -0.7995629 7 S -0.8738978 0.6530555 -0.3729863 0.7568291 -2.0519989 0.7613449 -0.3062990 0.7042892 -0.7995629 8 S -0.8738978 -0.6530555 -0.3729863 -0.7568291 -2.0519989 -0.7613449 -0.3062990 -0.7042892 -0.7995629 9 S -2.5912417 0.0000000 -0.2313552 0.0000000 -0.4683395 0.0000000 -0.3087357 0.0000000 -0.5629722 10 S -2.5912417 0.0000000 -0.2313552 0.0000000 -0.4683395 0.0000000 -0.3087357 0.0000000 -0.5629722 11 S -2.5912417 0.0000000 0.2313552 0.0000000 -0.4683395 0.0000000 0.3087357 0.0000000 -0.5629722 12 S -2.5912417 0.0000000 0.2313552 0.0000000 -0.4683395 0.0000000 0.3087357 0.0000000 -0.5629722 13 S -0.5683277 0.0000000 0.4538957 0.0000000 -0.5462070 0.0000000 0.3640452 0.0000000 -2.5906696 14 S -0.5683277 0.0000000 0.4538957 0.0000000 -0.5462070 0.0000000 0.3640452 0.0000000 -2.5906696 15 S -0.5683277 0.0000000 -0.4538957 0.0000000 -0.5462070 0.0000000 -0.3640452 0.0000000 -2.5906696 16 S -0.5683277 0.0000000 -0.4538957 0.0000000 -0.5462070 0.0000000 -0.3640452 0.0000000 -2.5906696 17 Cs 1.4495286 0.0000000 -0.0322098 0.0000000 1.2805595 0.0000000 0.0005595 0.0000000 1.2842571 18 Cs 1.4495286 0.0000000 -0.0322098 0.0000000 1.2805595 0.0000000 0.0005595 0.0000000 1.2842571 19 Cs 1.4495286 0.0000000 0.0322098 0.0000000 1.2805595 0.0000000 -0.0005595 0.0000000 1.2842571 20 Cs 1.4495286 0.0000000 0.0322098 0.0000000 1.2805595 0.0000000 -0.0005595 0.0000000 1.2842571 21 Cs 1.3272642 0.0000000 0.0798154 0.0000000 1.5052305 0.0000000 0.1181337 0.0000000 1.4395297 22 Cs 1.3272642 0.0000000 0.0798154 0.0000000 1.5052305 0.0000000 0.1181337 0.0000000 1.4395297 23 Cs 1.3272642 0.0000000 -0.0798154 0.0000000 1.5052305 0.0000000 -0.1181337 0.0000000 1.4395297 24 Cs 1.3272642 0.0000000 -0.0798154 0.0000000 1.5052305 0.0000000 -0.1181337 0.0000000 1.4395297 25 W 2.1305722 0.0000000 0.0833368 0.0000000 2.3327543 0.0000000 0.0551691 0.0000000 2.0289806 26 W 2.1305722 0.0000000 0.0833368 0.0000000 2.3327543 0.0000000 0.0551691 0.0000000 2.0289806 27 W 2.1305722 0.0000000 -0.0833368 0.0000000 2.3327543 0.0000000 -0.0551691 0.0000000 2.0289806 28 W 2.1305722 0.0000000 -0.0833368 0.0000000 2.3327543 0.0000000 -0.0551691 0.0000000 2.0289806 ---------------------------------------------------------------------------- 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: 2.984 Solver_block: 200 / 480 - Time: 2.990 Solver_block: 300 / 480 - Time: 2.986 Solver_block: 400 / 480 - Time: 2.994 Solver_block: 480 / 480 - Time: 2.416 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.419 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) 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 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 03:14:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:14:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.065476989999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.150217510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.689415460000003 Atomic positions (fractional): 1 S 0.83616761707425 0.99936710867203 0.85158141127167 32.065 2 S 0.16383238292575 0.49936710867203 0.14841858872833 32.065 3 S 0.33616761707425 0.50063289132797 0.64841858872833 32.065 4 S 0.66383238292575 0.00063289132797 0.35158141127167 32.065 5 S 0.16383238292575 0.00063289132797 0.14841858872833 32.065 6 S 0.83616761707425 0.50063289132797 0.85158141127167 32.065 7 S 0.66383238292575 0.49936710867203 0.35158141127167 32.065 8 S 0.33616761707425 0.99936710867203 0.64841858872833 32.065 9 S 0.46832175398371 0.25000000000000 0.10659140836620 32.065 10 S 0.53167824601629 0.75000000000000 0.89340859163380 32.065 11 S 0.96832175398371 0.25000000000000 0.39340859163380 32.065 12 S 0.03167824601629 0.75000000000000 0.60659140836620 32.065 13 S 0.28813036635501 0.75000000000000 0.40798323457562 32.065 14 S 0.71186963364499 0.25000000000000 0.59201676542438 32.065 15 S 0.78813036635501 0.75000000000000 0.09201676542438 32.065 16 S 0.21186963364499 0.25000000000000 0.90798323457562 32.065 17 Cs 0.34559827102018 0.25000000000000 0.39733632538636 132.905 18 Cs 0.65440172897982 0.75000000000000 0.60266367461364 132.905 19 Cs 0.84559827102018 0.25000000000000 0.10266367461364 132.905 20 Cs 0.15440172897982 0.75000000000000 0.89733632538636 132.905 21 Cs 0.03653807456761 0.25000000000000 0.66870076459239 132.905 22 Cs 0.96346192543239 0.75000000000000 0.33129923540761 132.905 23 Cs 0.53653807456761 0.25000000000000 0.83129923540761 132.905 24 Cs 0.46346192543239 0.75000000000000 0.16870076459239 132.905 25 W 0.25296890673223 0.25000000000000 0.07766864560040 183.840 26 W 0.74703109326777 0.75000000000000 0.92233135439960 183.840 27 W 0.75296890673223 0.25000000000000 0.42233135439960 183.840 28 W 0.24703109326777 0.75000000000000 0.57766864560040 183.840 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.130953979999997 0.000000000000000 0.000000000000000 b 0.000000000000000 14.300435020000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.689415460000003 Atomic positions (fractional): 1 S 0.41808380853712 0.49968355433602 0.85158141127167 32.065 > 1 2 S 0.91808380853712 0.49968355433602 0.85158141127167 32.065 > 1 3 S 0.41808380853712 0.99968355433602 0.85158141127167 32.065 > 1 4 S 0.91808380853712 0.99968355433602 0.85158141127167 32.065 > 1 5 S 0.08191619146288 0.24968355433602 0.14841858872833 32.065 > 5 6 S 0.58191619146288 0.24968355433602 0.14841858872833 32.065 > 5 7 S 0.08191619146288 0.74968355433602 0.14841858872833 32.065 > 5 8 S 0.58191619146288 0.74968355433602 0.14841858872833 32.065 > 5 9 S 0.16808380853712 0.25031644566398 0.64841858872833 32.065 > 9 10 S 0.66808380853712 0.25031644566398 0.64841858872833 32.065 > 9 11 S 0.16808380853712 0.75031644566398 0.64841858872833 32.065 > 9 12 S 0.66808380853712 0.75031644566398 0.64841858872833 32.065 > 9 13 S 0.33191619146288 0.00031644566398 0.35158141127167 32.065 > 13 14 S 0.83191619146288 0.00031644566398 0.35158141127167 32.065 > 13 15 S 0.33191619146288 0.50031644566398 0.35158141127167 32.065 > 13 16 S 0.83191619146288 0.50031644566398 0.35158141127167 32.065 > 13 17 S 0.08191619146288 0.00031644566398 0.14841858872833 32.065 > 17 18 S 0.58191619146288 0.00031644566398 0.14841858872833 32.065 > 17 19 S 0.08191619146288 0.50031644566398 0.14841858872833 32.065 > 17 20 S 0.58191619146288 0.50031644566398 0.14841858872833 32.065 > 17 21 S 0.41808380853712 0.25031644566398 0.85158141127167 32.065 > 21 22 S 0.91808380853712 0.25031644566398 0.85158141127167 32.065 > 21 23 S 0.41808380853712 0.75031644566398 0.85158141127167 32.065 > 21 24 S 0.91808380853712 0.75031644566398 0.85158141127167 32.065 > 21 25 S 0.33191619146288 0.24968355433602 0.35158141127167 32.065 > 25 26 S 0.83191619146288 0.24968355433602 0.35158141127167 32.065 > 25 27 S 0.33191619146288 0.74968355433602 0.35158141127167 32.065 > 25 28 S 0.83191619146288 0.74968355433602 0.35158141127167 32.065 > 25 29 S 0.16808380853712 0.49968355433602 0.64841858872833 32.065 > 29 30 S 0.66808380853712 0.49968355433602 0.64841858872833 32.065 > 29 31 S 0.16808380853712 0.99968355433602 0.64841858872833 32.065 > 29 32 S 0.66808380853712 0.99968355433602 0.64841858872833 32.065 > 29 33 S 0.23416087699186 0.12500000000000 0.10659140836620 32.065 > 33 34 S 0.73416087699186 0.12500000000000 0.10659140836620 32.065 > 33 35 S 0.23416087699186 0.62500000000000 0.10659140836620 32.065 > 33 36 S 0.73416087699186 0.62500000000000 0.10659140836620 32.065 > 33 37 S 0.26583912300814 0.37500000000000 0.89340859163380 32.065 > 37 38 S 0.76583912300814 0.37500000000000 0.89340859163380 32.065 > 37 39 S 0.26583912300814 0.87500000000000 0.89340859163380 32.065 > 37 40 S 0.76583912300814 0.87500000000000 0.89340859163380 32.065 > 37 41 S 0.48416087699186 0.12500000000000 0.39340859163380 32.065 > 41 42 S 0.98416087699186 0.12500000000000 0.39340859163380 32.065 > 41 43 S 0.48416087699186 0.62500000000000 0.39340859163380 32.065 > 41 44 S 0.98416087699186 0.62500000000000 0.39340859163380 32.065 > 41 45 S 0.01583912300814 0.37500000000000 0.60659140836620 32.065 > 45 46 S 0.51583912300814 0.37500000000000 0.60659140836620 32.065 > 45 47 S 0.01583912300814 0.87500000000000 0.60659140836620 32.065 > 45 48 S 0.51583912300814 0.87500000000000 0.60659140836620 32.065 > 45 49 S 0.14406518317751 0.37500000000000 0.40798323457562 32.065 > 49 50 S 0.64406518317751 0.37500000000000 0.40798323457562 32.065 > 49 51 S 0.14406518317751 0.87500000000000 0.40798323457562 32.065 > 49 52 S 0.64406518317751 0.87500000000000 0.40798323457562 32.065 > 49 53 S 0.35593481682249 0.12500000000000 0.59201676542438 32.065 > 53 54 S 0.85593481682249 0.12500000000000 0.59201676542438 32.065 > 53 55 S 0.35593481682249 0.62500000000000 0.59201676542438 32.065 > 53 56 S 0.85593481682249 0.62500000000000 0.59201676542438 32.065 > 53 57 S 0.39406518317751 0.37500000000000 0.09201676542438 32.065 > 57 58 S 0.89406518317751 0.37500000000000 0.09201676542438 32.065 > 57 59 S 0.39406518317751 0.87500000000000 0.09201676542438 32.065 > 57 60 S 0.89406518317751 0.87500000000000 0.09201676542438 32.065 > 57 61 S 0.10593481682249 0.12500000000000 0.90798323457562 32.065 > 61 62 S 0.60593481682249 0.12500000000000 0.90798323457562 32.065 > 61 63 S 0.10593481682249 0.62500000000000 0.90798323457562 32.065 > 61 64 S 0.60593481682249 0.62500000000000 0.90798323457562 32.065 > 61 65 Cs 0.17279913551009 0.12500000000000 0.39733632538636 132.905 > 65 66 Cs 0.67279913551009 0.12500000000000 0.39733632538636 132.905 > 65 67 Cs 0.17279913551009 0.62500000000000 0.39733632538636 132.905 > 65 68 Cs 0.67279913551009 0.62500000000000 0.39733632538636 132.905 > 65 69 Cs 0.32720086448991 0.37500000000000 0.60266367461364 132.905 > 69 70 Cs 0.82720086448991 0.37500000000000 0.60266367461364 132.905 > 69 71 Cs 0.32720086448991 0.87500000000000 0.60266367461364 132.905 > 69 72 Cs 0.82720086448991 0.87500000000000 0.60266367461364 132.905 > 69 73 Cs 0.42279913551009 0.12500000000000 0.10266367461364 132.905 > 73 74 Cs 0.92279913551009 0.12500000000000 0.10266367461364 132.905 > 73 75 Cs 0.42279913551009 0.62500000000000 0.10266367461364 132.905 > 73 76 Cs 0.92279913551009 0.62500000000000 0.10266367461364 132.905 > 73 77 Cs 0.07720086448991 0.37500000000000 0.89733632538636 132.905 > 77 78 Cs 0.57720086448991 0.37500000000000 0.89733632538636 132.905 > 77 79 Cs 0.07720086448991 0.87500000000000 0.89733632538636 132.905 > 77 80 Cs 0.57720086448991 0.87500000000000 0.89733632538636 132.905 > 77 81 Cs 0.01826903728381 0.12500000000000 0.66870076459239 132.905 > 81 82 Cs 0.51826903728381 0.12500000000000 0.66870076459239 132.905 > 81 83 Cs 0.01826903728381 0.62500000000000 0.66870076459239 132.905 > 81 84 Cs 0.51826903728381 0.62500000000000 0.66870076459239 132.905 > 81 85 Cs 0.48173096271619 0.37500000000000 0.33129923540761 132.905 > 85 86 Cs 0.98173096271619 0.37500000000000 0.33129923540761 132.905 > 85 87 Cs 0.48173096271619 0.87500000000000 0.33129923540761 132.905 > 85 88 Cs 0.98173096271619 0.87500000000000 0.33129923540761 132.905 > 85 89 Cs 0.26826903728381 0.12500000000000 0.83129923540761 132.905 > 89 90 Cs 0.76826903728381 0.12500000000000 0.83129923540761 132.905 > 89 91 Cs 0.26826903728381 0.62500000000000 0.83129923540761 132.905 > 89 92 Cs 0.76826903728381 0.62500000000000 0.83129923540761 132.905 > 89 93 Cs 0.23173096271619 0.37500000000000 0.16870076459239 132.905 > 93 94 Cs 0.73173096271619 0.37500000000000 0.16870076459239 132.905 > 93 95 Cs 0.23173096271619 0.87500000000000 0.16870076459239 132.905 > 93 96 Cs 0.73173096271619 0.87500000000000 0.16870076459239 132.905 > 93 97 W 0.12648445336611 0.12500000000000 0.07766864560040 183.840 > 97 98 W 0.62648445336611 0.12500000000000 0.07766864560040 183.840 > 97 99 W 0.12648445336611 0.62500000000000 0.07766864560040 183.840 > 97 100 W 0.62648445336611 0.62500000000000 0.07766864560040 183.840 > 97 101 W 0.37351554663389 0.37500000000000 0.92233135439960 183.840 > 101 102 W 0.87351554663389 0.37500000000000 0.92233135439960 183.840 > 101 103 W 0.37351554663389 0.87500000000000 0.92233135439960 183.840 > 101 104 W 0.87351554663389 0.87500000000000 0.92233135439960 183.840 > 101 105 W 0.37648445336611 0.12500000000000 0.42233135439960 183.840 > 105 106 W 0.87648445336611 0.12500000000000 0.42233135439960 183.840 > 105 107 W 0.37648445336611 0.62500000000000 0.42233135439960 183.840 > 105 108 W 0.87648445336611 0.62500000000000 0.42233135439960 183.840 > 105 109 W 0.12351554663389 0.37500000000000 0.57766864560040 183.840 > 109 110 W 0.62351554663389 0.37500000000000 0.57766864560040 183.840 > 109 111 W 0.12351554663389 0.87500000000000 0.57766864560040 183.840 > 109 112 W 0.62351554663389 0.87500000000000 0.57766864560040 183.840 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9822754 0.0000000 0.0000000 0.0000000 4.2468658 0.0000000 0.0000000 0.0000000 4.0924821 -------------------------- Born effective charges -------------------------- 1 S -0.8738978 -0.6530555 0.3729863 -0.7568291 -2.0519989 0.7613449 0.3062990 0.7042892 -0.7995629 2 S -0.8738978 0.6530555 0.3729863 0.7568291 -2.0519989 -0.7613449 0.3062990 -0.7042892 -0.7995629 3 S -0.8738978 0.6530555 -0.3729863 0.7568291 -2.0519989 0.7613449 -0.3062990 0.7042892 -0.7995629 4 S -0.8738978 -0.6530555 -0.3729863 -0.7568291 -2.0519989 -0.7613449 -0.3062990 -0.7042892 -0.7995629 5 S -0.8738978 -0.6530555 0.3729863 -0.7568291 -2.0519989 0.7613449 0.3062990 0.7042892 -0.7995629 6 S -0.8738978 0.6530555 0.3729863 0.7568291 -2.0519989 -0.7613449 0.3062990 -0.7042892 -0.7995629 7 S -0.8738978 0.6530555 -0.3729863 0.7568291 -2.0519989 0.7613449 -0.3062990 0.7042892 -0.7995629 8 S -0.8738978 -0.6530555 -0.3729863 -0.7568291 -2.0519989 -0.7613449 -0.3062990 -0.7042892 -0.7995629 9 S -2.5912417 0.0000000 -0.2313552 0.0000000 -0.4683395 0.0000000 -0.3087357 0.0000000 -0.5629722 10 S -2.5912417 0.0000000 -0.2313552 0.0000000 -0.4683395 0.0000000 -0.3087357 0.0000000 -0.5629722 11 S -2.5912417 0.0000000 0.2313552 0.0000000 -0.4683395 0.0000000 0.3087357 0.0000000 -0.5629722 12 S -2.5912417 0.0000000 0.2313552 0.0000000 -0.4683395 0.0000000 0.3087357 0.0000000 -0.5629722 13 S -0.5683277 0.0000000 0.4538957 0.0000000 -0.5462070 0.0000000 0.3640452 0.0000000 -2.5906696 14 S -0.5683277 0.0000000 0.4538957 0.0000000 -0.5462070 0.0000000 0.3640452 0.0000000 -2.5906696 15 S -0.5683277 0.0000000 -0.4538957 0.0000000 -0.5462070 0.0000000 -0.3640452 0.0000000 -2.5906696 16 S -0.5683277 0.0000000 -0.4538957 0.0000000 -0.5462070 0.0000000 -0.3640452 0.0000000 -2.5906696 17 Cs 1.4495286 0.0000000 -0.0322098 0.0000000 1.2805595 0.0000000 0.0005595 0.0000000 1.2842571 18 Cs 1.4495286 0.0000000 -0.0322098 0.0000000 1.2805595 0.0000000 0.0005595 0.0000000 1.2842571 19 Cs 1.4495286 0.0000000 0.0322098 0.0000000 1.2805595 0.0000000 -0.0005595 0.0000000 1.2842571 20 Cs 1.4495286 0.0000000 0.0322098 0.0000000 1.2805595 0.0000000 -0.0005595 0.0000000 1.2842571 21 Cs 1.3272642 0.0000000 0.0798154 0.0000000 1.5052305 0.0000000 0.1181337 0.0000000 1.4395297 22 Cs 1.3272642 0.0000000 0.0798154 0.0000000 1.5052305 0.0000000 0.1181337 0.0000000 1.4395297 23 Cs 1.3272642 0.0000000 -0.0798154 0.0000000 1.5052305 0.0000000 -0.1181337 0.0000000 1.4395297 24 Cs 1.3272642 0.0000000 -0.0798154 0.0000000 1.5052305 0.0000000 -0.1181337 0.0000000 1.4395297 25 W 2.1305722 0.0000000 0.0833368 0.0000000 2.3327543 0.0000000 0.0551691 0.0000000 2.0289806 26 W 2.1305722 0.0000000 0.0833368 0.0000000 2.3327543 0.0000000 0.0551691 0.0000000 2.0289806 27 W 2.1305722 0.0000000 -0.0833368 0.0000000 2.3327543 0.0000000 -0.0551691 0.0000000 2.0289806 28 W 2.1305722 0.0000000 -0.0833368 0.0000000 2.3327543 0.0000000 -0.0551691 0.0000000 2.0289806 ---------------------------------------------------------------------------- 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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: 0.00000002 (zzz) 0.00000002 (zzz) 0.00000002 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:15:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:15:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.065476989999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.150217510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.689415460000003 Atomic positions (fractional): 1 S 0.83616761707425 0.99936710867203 0.85158141127167 32.065 2 S 0.16383238292575 0.49936710867203 0.14841858872833 32.065 3 S 0.33616761707425 0.50063289132797 0.64841858872833 32.065 4 S 0.66383238292575 0.00063289132797 0.35158141127167 32.065 5 S 0.16383238292575 0.00063289132797 0.14841858872833 32.065 6 S 0.83616761707425 0.50063289132797 0.85158141127167 32.065 7 S 0.66383238292575 0.49936710867203 0.35158141127167 32.065 8 S 0.33616761707425 0.99936710867203 0.64841858872833 32.065 9 S 0.46832175398371 0.25000000000000 0.10659140836620 32.065 10 S 0.53167824601629 0.75000000000000 0.89340859163380 32.065 11 S 0.96832175398371 0.25000000000000 0.39340859163380 32.065 12 S 0.03167824601629 0.75000000000000 0.60659140836620 32.065 13 S 0.28813036635501 0.75000000000000 0.40798323457562 32.065 14 S 0.71186963364499 0.25000000000000 0.59201676542438 32.065 15 S 0.78813036635501 0.75000000000000 0.09201676542438 32.065 16 S 0.21186963364499 0.25000000000000 0.90798323457562 32.065 17 Cs 0.34559827102018 0.25000000000000 0.39733632538636 132.905 18 Cs 0.65440172897982 0.75000000000000 0.60266367461364 132.905 19 Cs 0.84559827102018 0.25000000000000 0.10266367461364 132.905 20 Cs 0.15440172897982 0.75000000000000 0.89733632538636 132.905 21 Cs 0.03653807456761 0.25000000000000 0.66870076459239 132.905 22 Cs 0.96346192543239 0.75000000000000 0.33129923540761 132.905 23 Cs 0.53653807456761 0.25000000000000 0.83129923540761 132.905 24 Cs 0.46346192543239 0.75000000000000 0.16870076459239 132.905 25 W 0.25296890673223 0.25000000000000 0.07766864560040 183.840 26 W 0.74703109326777 0.75000000000000 0.92233135439960 183.840 27 W 0.75296890673223 0.25000000000000 0.42233135439960 183.840 28 W 0.24703109326777 0.75000000000000 0.57766864560040 183.840 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.130953979999997 0.000000000000000 0.000000000000000 b 0.000000000000000 14.300435020000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.689415460000003 Atomic positions (fractional): 1 S 0.41808380853712 0.49968355433602 0.85158141127167 32.065 > 1 2 S 0.91808380853712 0.49968355433602 0.85158141127167 32.065 > 1 3 S 0.41808380853712 0.99968355433602 0.85158141127167 32.065 > 1 4 S 0.91808380853712 0.99968355433602 0.85158141127167 32.065 > 1 5 S 0.08191619146288 0.24968355433602 0.14841858872833 32.065 > 5 6 S 0.58191619146288 0.24968355433602 0.14841858872833 32.065 > 5 7 S 0.08191619146288 0.74968355433602 0.14841858872833 32.065 > 5 8 S 0.58191619146288 0.74968355433602 0.14841858872833 32.065 > 5 9 S 0.16808380853712 0.25031644566398 0.64841858872833 32.065 > 9 10 S 0.66808380853712 0.25031644566398 0.64841858872833 32.065 > 9 11 S 0.16808380853712 0.75031644566398 0.64841858872833 32.065 > 9 12 S 0.66808380853712 0.75031644566398 0.64841858872833 32.065 > 9 13 S 0.33191619146288 0.00031644566398 0.35158141127167 32.065 > 13 14 S 0.83191619146288 0.00031644566398 0.35158141127167 32.065 > 13 15 S 0.33191619146288 0.50031644566398 0.35158141127167 32.065 > 13 16 S 0.83191619146288 0.50031644566398 0.35158141127167 32.065 > 13 17 S 0.08191619146288 0.00031644566398 0.14841858872833 32.065 > 17 18 S 0.58191619146288 0.00031644566398 0.14841858872833 32.065 > 17 19 S 0.08191619146288 0.50031644566398 0.14841858872833 32.065 > 17 20 S 0.58191619146288 0.50031644566398 0.14841858872833 32.065 > 17 21 S 0.41808380853712 0.25031644566398 0.85158141127167 32.065 > 21 22 S 0.91808380853712 0.25031644566398 0.85158141127167 32.065 > 21 23 S 0.41808380853712 0.75031644566398 0.85158141127167 32.065 > 21 24 S 0.91808380853712 0.75031644566398 0.85158141127167 32.065 > 21 25 S 0.33191619146288 0.24968355433602 0.35158141127167 32.065 > 25 26 S 0.83191619146288 0.24968355433602 0.35158141127167 32.065 > 25 27 S 0.33191619146288 0.74968355433602 0.35158141127167 32.065 > 25 28 S 0.83191619146288 0.74968355433602 0.35158141127167 32.065 > 25 29 S 0.16808380853712 0.49968355433602 0.64841858872833 32.065 > 29 30 S 0.66808380853712 0.49968355433602 0.64841858872833 32.065 > 29 31 S 0.16808380853712 0.99968355433602 0.64841858872833 32.065 > 29 32 S 0.66808380853712 0.99968355433602 0.64841858872833 32.065 > 29 33 S 0.23416087699186 0.12500000000000 0.10659140836620 32.065 > 33 34 S 0.73416087699186 0.12500000000000 0.10659140836620 32.065 > 33 35 S 0.23416087699186 0.62500000000000 0.10659140836620 32.065 > 33 36 S 0.73416087699186 0.62500000000000 0.10659140836620 32.065 > 33 37 S 0.26583912300814 0.37500000000000 0.89340859163380 32.065 > 37 38 S 0.76583912300814 0.37500000000000 0.89340859163380 32.065 > 37 39 S 0.26583912300814 0.87500000000000 0.89340859163380 32.065 > 37 40 S 0.76583912300814 0.87500000000000 0.89340859163380 32.065 > 37 41 S 0.48416087699186 0.12500000000000 0.39340859163380 32.065 > 41 42 S 0.98416087699186 0.12500000000000 0.39340859163380 32.065 > 41 43 S 0.48416087699186 0.62500000000000 0.39340859163380 32.065 > 41 44 S 0.98416087699186 0.62500000000000 0.39340859163380 32.065 > 41 45 S 0.01583912300814 0.37500000000000 0.60659140836620 32.065 > 45 46 S 0.51583912300814 0.37500000000000 0.60659140836620 32.065 > 45 47 S 0.01583912300814 0.87500000000000 0.60659140836620 32.065 > 45 48 S 0.51583912300814 0.87500000000000 0.60659140836620 32.065 > 45 49 S 0.14406518317751 0.37500000000000 0.40798323457562 32.065 > 49 50 S 0.64406518317751 0.37500000000000 0.40798323457562 32.065 > 49 51 S 0.14406518317751 0.87500000000000 0.40798323457562 32.065 > 49 52 S 0.64406518317751 0.87500000000000 0.40798323457562 32.065 > 49 53 S 0.35593481682249 0.12500000000000 0.59201676542438 32.065 > 53 54 S 0.85593481682249 0.12500000000000 0.59201676542438 32.065 > 53 55 S 0.35593481682249 0.62500000000000 0.59201676542438 32.065 > 53 56 S 0.85593481682249 0.62500000000000 0.59201676542438 32.065 > 53 57 S 0.39406518317751 0.37500000000000 0.09201676542438 32.065 > 57 58 S 0.89406518317751 0.37500000000000 0.09201676542438 32.065 > 57 59 S 0.39406518317751 0.87500000000000 0.09201676542438 32.065 > 57 60 S 0.89406518317751 0.87500000000000 0.09201676542438 32.065 > 57 61 S 0.10593481682249 0.12500000000000 0.90798323457562 32.065 > 61 62 S 0.60593481682249 0.12500000000000 0.90798323457562 32.065 > 61 63 S 0.10593481682249 0.62500000000000 0.90798323457562 32.065 > 61 64 S 0.60593481682249 0.62500000000000 0.90798323457562 32.065 > 61 65 Cs 0.17279913551009 0.12500000000000 0.39733632538636 132.905 > 65 66 Cs 0.67279913551009 0.12500000000000 0.39733632538636 132.905 > 65 67 Cs 0.17279913551009 0.62500000000000 0.39733632538636 132.905 > 65 68 Cs 0.67279913551009 0.62500000000000 0.39733632538636 132.905 > 65 69 Cs 0.32720086448991 0.37500000000000 0.60266367461364 132.905 > 69 70 Cs 0.82720086448991 0.37500000000000 0.60266367461364 132.905 > 69 71 Cs 0.32720086448991 0.87500000000000 0.60266367461364 132.905 > 69 72 Cs 0.82720086448991 0.87500000000000 0.60266367461364 132.905 > 69 73 Cs 0.42279913551009 0.12500000000000 0.10266367461364 132.905 > 73 74 Cs 0.92279913551009 0.12500000000000 0.10266367461364 132.905 > 73 75 Cs 0.42279913551009 0.62500000000000 0.10266367461364 132.905 > 73 76 Cs 0.92279913551009 0.62500000000000 0.10266367461364 132.905 > 73 77 Cs 0.07720086448991 0.37500000000000 0.89733632538636 132.905 > 77 78 Cs 0.57720086448991 0.37500000000000 0.89733632538636 132.905 > 77 79 Cs 0.07720086448991 0.87500000000000 0.89733632538636 132.905 > 77 80 Cs 0.57720086448991 0.87500000000000 0.89733632538636 132.905 > 77 81 Cs 0.01826903728381 0.12500000000000 0.66870076459239 132.905 > 81 82 Cs 0.51826903728381 0.12500000000000 0.66870076459239 132.905 > 81 83 Cs 0.01826903728381 0.62500000000000 0.66870076459239 132.905 > 81 84 Cs 0.51826903728381 0.62500000000000 0.66870076459239 132.905 > 81 85 Cs 0.48173096271619 0.37500000000000 0.33129923540761 132.905 > 85 86 Cs 0.98173096271619 0.37500000000000 0.33129923540761 132.905 > 85 87 Cs 0.48173096271619 0.87500000000000 0.33129923540761 132.905 > 85 88 Cs 0.98173096271619 0.87500000000000 0.33129923540761 132.905 > 85 89 Cs 0.26826903728381 0.12500000000000 0.83129923540761 132.905 > 89 90 Cs 0.76826903728381 0.12500000000000 0.83129923540761 132.905 > 89 91 Cs 0.26826903728381 0.62500000000000 0.83129923540761 132.905 > 89 92 Cs 0.76826903728381 0.62500000000000 0.83129923540761 132.905 > 89 93 Cs 0.23173096271619 0.37500000000000 0.16870076459239 132.905 > 93 94 Cs 0.73173096271619 0.37500000000000 0.16870076459239 132.905 > 93 95 Cs 0.23173096271619 0.87500000000000 0.16870076459239 132.905 > 93 96 Cs 0.73173096271619 0.87500000000000 0.16870076459239 132.905 > 93 97 W 0.12648445336611 0.12500000000000 0.07766864560040 183.840 > 97 98 W 0.62648445336611 0.12500000000000 0.07766864560040 183.840 > 97 99 W 0.12648445336611 0.62500000000000 0.07766864560040 183.840 > 97 100 W 0.62648445336611 0.62500000000000 0.07766864560040 183.840 > 97 101 W 0.37351554663389 0.37500000000000 0.92233135439960 183.840 > 101 102 W 0.87351554663389 0.37500000000000 0.92233135439960 183.840 > 101 103 W 0.37351554663389 0.87500000000000 0.92233135439960 183.840 > 101 104 W 0.87351554663389 0.87500000000000 0.92233135439960 183.840 > 101 105 W 0.37648445336611 0.12500000000000 0.42233135439960 183.840 > 105 106 W 0.87648445336611 0.12500000000000 0.42233135439960 183.840 > 105 107 W 0.37648445336611 0.62500000000000 0.42233135439960 183.840 > 105 108 W 0.87648445336611 0.62500000000000 0.42233135439960 183.840 > 105 109 W 0.12351554663389 0.37500000000000 0.57766864560040 183.840 > 109 110 W 0.62351554663389 0.37500000000000 0.57766864560040 183.840 > 109 111 W 0.12351554663389 0.87500000000000 0.57766864560040 183.840 > 109 112 W 0.62351554663389 0.87500000000000 0.57766864560040 183.840 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9822754 0.0000000 0.0000000 0.0000000 4.2468658 0.0000000 0.0000000 0.0000000 4.0924821 -------------------------- Born effective charges -------------------------- 1 S -0.8738978 -0.6530555 0.3729863 -0.7568291 -2.0519989 0.7613449 0.3062990 0.7042892 -0.7995629 2 S -0.8738978 0.6530555 0.3729863 0.7568291 -2.0519989 -0.7613449 0.3062990 -0.7042892 -0.7995629 3 S -0.8738978 0.6530555 -0.3729863 0.7568291 -2.0519989 0.7613449 -0.3062990 0.7042892 -0.7995629 4 S -0.8738978 -0.6530555 -0.3729863 -0.7568291 -2.0519989 -0.7613449 -0.3062990 -0.7042892 -0.7995629 5 S -0.8738978 -0.6530555 0.3729863 -0.7568291 -2.0519989 0.7613449 0.3062990 0.7042892 -0.7995629 6 S -0.8738978 0.6530555 0.3729863 0.7568291 -2.0519989 -0.7613449 0.3062990 -0.7042892 -0.7995629 7 S -0.8738978 0.6530555 -0.3729863 0.7568291 -2.0519989 0.7613449 -0.3062990 0.7042892 -0.7995629 8 S -0.8738978 -0.6530555 -0.3729863 -0.7568291 -2.0519989 -0.7613449 -0.3062990 -0.7042892 -0.7995629 9 S -2.5912417 0.0000000 -0.2313552 0.0000000 -0.4683395 0.0000000 -0.3087357 0.0000000 -0.5629722 10 S -2.5912417 0.0000000 -0.2313552 0.0000000 -0.4683395 0.0000000 -0.3087357 0.0000000 -0.5629722 11 S -2.5912417 0.0000000 0.2313552 0.0000000 -0.4683395 0.0000000 0.3087357 0.0000000 -0.5629722 12 S -2.5912417 0.0000000 0.2313552 0.0000000 -0.4683395 0.0000000 0.3087357 0.0000000 -0.5629722 13 S -0.5683277 0.0000000 0.4538957 0.0000000 -0.5462070 0.0000000 0.3640452 0.0000000 -2.5906696 14 S -0.5683277 0.0000000 0.4538957 0.0000000 -0.5462070 0.0000000 0.3640452 0.0000000 -2.5906696 15 S -0.5683277 0.0000000 -0.4538957 0.0000000 -0.5462070 0.0000000 -0.3640452 0.0000000 -2.5906696 16 S -0.5683277 0.0000000 -0.4538957 0.0000000 -0.5462070 0.0000000 -0.3640452 0.0000000 -2.5906696 17 Cs 1.4495286 0.0000000 -0.0322098 0.0000000 1.2805595 0.0000000 0.0005595 0.0000000 1.2842571 18 Cs 1.4495286 0.0000000 -0.0322098 0.0000000 1.2805595 0.0000000 0.0005595 0.0000000 1.2842571 19 Cs 1.4495286 0.0000000 0.0322098 0.0000000 1.2805595 0.0000000 -0.0005595 0.0000000 1.2842571 20 Cs 1.4495286 0.0000000 0.0322098 0.0000000 1.2805595 0.0000000 -0.0005595 0.0000000 1.2842571 21 Cs 1.3272642 0.0000000 0.0798154 0.0000000 1.5052305 0.0000000 0.1181337 0.0000000 1.4395297 22 Cs 1.3272642 0.0000000 0.0798154 0.0000000 1.5052305 0.0000000 0.1181337 0.0000000 1.4395297 23 Cs 1.3272642 0.0000000 -0.0798154 0.0000000 1.5052305 0.0000000 -0.1181337 0.0000000 1.4395297 24 Cs 1.3272642 0.0000000 -0.0798154 0.0000000 1.5052305 0.0000000 -0.1181337 0.0000000 1.4395297 25 W 2.1305722 0.0000000 0.0833368 0.0000000 2.3327543 0.0000000 0.0551691 0.0000000 2.0289806 26 W 2.1305722 0.0000000 0.0833368 0.0000000 2.3327543 0.0000000 0.0551691 0.0000000 2.0289806 27 W 2.1305722 0.0000000 -0.0833368 0.0000000 2.3327543 0.0000000 -0.0551691 0.0000000 2.0289806 28 W 2.1305722 0.0000000 -0.0833368 0.0000000 2.3327543 0.0000000 -0.0551691 0.0000000 2.0289806 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (zzz) 0.00000002 (zzz) 0.00000002 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 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: 0.43, Number of G-points: 293, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.651 ( 0.000 0.000 0.000) 0.000 0.742 ( 0.000 0.000 0.000) 0.000 0.814 ( 0.000 0.000 0.000) 0.000 0.816 ( 0.000 0.000 0.000) 0.000 0.877 ( 0.000 0.000 0.000) 0.000 0.935 ( 0.000 0.000 0.000) 0.000 1.125 ( 0.000 0.000 0.000) 0.000 1.191 ( 0.000 0.000 0.000) 0.000 1.272 ( 0.000 0.000 0.000) 0.000 1.286 ( 0.000 0.000 0.000) 0.000 1.334 ( 0.000 0.000 0.000) 0.000 1.336 ( 0.000 0.000 0.000) 0.000 1.337 ( 0.000 0.000 0.000) 0.000 1.352 ( 0.000 0.000 0.000) 0.000 1.379 ( 0.000 0.000 0.000) 0.000 1.406 ( 0.000 0.000 0.000) 0.000 1.418 ( 0.000 0.000 0.000) 0.000 1.475 ( 0.000 0.000 0.000) 0.000 1.668 ( 0.000 0.000 0.000) 0.000 1.691 ( 0.000 0.000 0.000) 0.000 1.729 ( 0.000 0.000 0.000) 0.000 1.738 ( 0.000 0.000 0.000) 0.000 1.745 ( 0.000 0.000 0.000) 0.000 1.749 ( 0.000 0.000 0.000) 0.000 1.751 ( 0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 1.787 ( 0.000 0.000 0.000) 0.000 1.840 ( 0.000 0.000 0.000) 0.000 1.844 ( 0.000 0.000 0.000) 0.000 1.994 ( 0.000 0.000 0.000) 0.000 2.086 ( 0.000 0.000 0.000) 0.000 2.109 ( 0.000 0.000 0.000) 0.000 2.109 ( 0.000 0.000 0.000) 0.000 2.111 ( 0.000 0.000 0.000) 0.000 2.169 ( 0.000 0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.410 ( 0.000 0.000 0.000) 0.000 2.425 ( 0.000 0.000 0.000) 0.000 2.473 ( 0.000 0.000 0.000) 0.000 2.476 ( 0.000 0.000 0.000) 0.000 2.506 ( 0.000 0.000 0.000) 0.000 2.535 ( 0.000 0.000 0.000) 0.000 2.623 ( 0.000 0.000 0.000) 0.000 2.742 ( 0.000 0.000 0.000) 0.000 2.758 ( 0.000 0.000 0.000) 0.000 5.052 ( 0.000 0.000 0.000) 0.000 5.053 ( 0.000 0.000 0.000) 0.000 5.057 ( 0.000 0.000 0.000) 0.000 5.062 ( 0.000 0.000 0.000) 0.000 5.079 ( 0.000 0.000 0.000) 0.000 5.080 ( 0.000 0.000 0.000) 0.000 5.104 ( 0.000 0.000 0.000) 0.000 5.114 ( 0.000 0.000 0.000) 0.000 5.124 ( 0.000 0.000 0.000) 0.000 5.130 ( 0.000 0.000 0.000) 0.000 5.137 ( 0.000 0.000 0.000) 0.000 5.139 ( 0.000 0.000 0.000) 0.000 5.142 ( 0.000 0.000 0.000) 0.000 5.170 ( 0.000 0.000 0.000) 0.000 5.189 ( 0.000 0.000 0.000) 0.000 5.198 ( 0.000 0.000 0.000) 0.000 5.360 ( 0.000 0.000 0.000) 0.000 5.381 ( 0.000 0.000 0.000) 0.000 5.399 ( 0.000 0.000 0.000) 0.000 5.422 ( 0.000 0.000 0.000) 0.000 13.637 ( 0.000 0.000 0.000) 0.000 13.716 ( 0.000 0.000 0.000) 0.000 13.792 ( 0.000 0.000 0.000) 0.000 13.815 ( 0.000 0.000 0.000) 0.000 13.824 ( 0.000 0.000 0.000) 0.000 13.827 ( 0.000 0.000 0.000) 0.000 13.839 ( 0.000 0.000 0.000) 0.000 13.867 ( 0.000 0.000 0.000) 0.000 13.869 ( 0.000 0.000 0.000) 0.000 13.968 ( 0.000 0.000 0.000) 0.000 14.069 ( 0.000 0.000 0.000) 0.000 14.369 ( 0.000 0.000 0.000) 0.000 14.414 ( 0.000 0.000 0.000) 0.000 14.417 ( 0.000 0.000 0.000) 0.000 14.460 ( 0.000 0.000 0.000) 0.000 14.472 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.260 ( 12.878 0.000 0.000) 12.878 0.274 ( 13.291 0.000 0.000) 13.291 0.455 ( 21.793 0.000 0.000) 21.793 0.685 ( 2.290 0.000 0.000) 2.290 0.752 ( 0.963 0.000 0.000) 0.963 0.797 ( 0.190 0.000 0.000) 0.190 0.814 ( -0.243 0.000 0.000) 0.243 0.877 ( -5.600 0.000 0.000) 5.600 0.964 ( 6.619 0.000 0.000) 6.619 1.070 ( -5.234 0.000 0.000) 5.234 1.220 ( -0.928 0.000 0.000) 0.928 1.233 ( -3.781 0.000 0.000) 3.781 1.275 ( 0.385 0.000 0.000) 0.385 1.316 ( -3.314 0.000 0.000) 3.314 1.317 ( -0.943 0.000 0.000) 0.943 1.342 ( 0.596 0.000 0.000) 0.596 1.351 ( 0.466 0.000 0.000) 0.466 1.375 ( 1.171 0.000 0.000) 1.171 1.438 ( -0.002 0.000 0.000) 0.002 1.458 ( 2.684 0.000 0.000) 2.684 1.571 ( 2.557 0.000 0.000) 2.557 1.571 ( -9.287 0.000 0.000) 9.287 1.593 ( -0.438 0.000 0.000) 0.438 1.736 ( -0.135 0.000 0.000) 0.135 1.742 ( -0.232 0.000 0.000) 0.232 1.754 ( 0.260 0.000 0.000) 0.260 1.779 ( 3.952 0.000 0.000) 3.952 1.781 ( -0.464 0.000 0.000) 0.464 1.800 ( -0.424 0.000 0.000) 0.424 1.831 ( -1.405 0.000 0.000) 1.405 1.859 ( 0.624 0.000 0.000) 0.624 1.870 ( 2.838 0.000 0.000) 2.838 2.005 ( 1.084 0.000 0.000) 1.084 2.098 ( 1.098 0.000 0.000) 1.098 2.099 ( -0.997 0.000 0.000) 0.997 2.106 ( -0.271 0.000 0.000) 0.271 2.114 ( 0.610 0.000 0.000) 0.610 2.162 ( -0.616 0.000 0.000) 0.616 2.397 ( -0.889 0.000 0.000) 0.889 2.398 ( -1.189 0.000 0.000) 1.189 2.429 ( 0.453 0.000 0.000) 0.453 2.475 ( 0.080 0.000 0.000) 0.080 2.484 ( 0.694 0.000 0.000) 0.694 2.525 ( -0.858 0.000 0.000) 0.858 2.536 ( 2.778 0.000 0.000) 2.778 2.731 ( -1.285 0.000 0.000) 1.285 2.761 ( 0.317 0.000 0.000) 0.317 2.798 ( -1.229 0.000 0.000) 1.229 5.052 ( 0.050 0.000 0.000) 0.050 5.053 ( 0.036 0.000 0.000) 0.036 5.058 ( 0.014 0.000 0.000) 0.014 5.074 ( -0.520 0.000 0.000) 0.520 5.076 ( 0.736 0.000 0.000) 0.736 5.081 ( 0.215 0.000 0.000) 0.215 5.101 ( -0.213 0.000 0.000) 0.213 5.116 ( 0.211 0.000 0.000) 0.211 5.125 ( 0.056 0.000 0.000) 0.056 5.129 ( -0.104 0.000 0.000) 0.104 5.131 ( -0.592 0.000 0.000) 0.592 5.137 ( -0.202 0.000 0.000) 0.202 5.148 ( -0.033 0.000 0.000) 0.033 5.162 ( -0.537 0.000 0.000) 0.537 5.196 ( 0.453 0.000 0.000) 0.453 5.200 ( 0.224 0.000 0.000) 0.224 5.358 ( -0.039 0.000 0.000) 0.039 5.381 ( 0.013 0.000 0.000) 0.013 5.407 ( -1.016 0.000 0.000) 1.016 5.415 ( -0.698 0.000 0.000) 0.698 13.729 ( 1.304 0.000 0.000) 1.304 13.799 ( 0.671 0.000 0.000) 0.671 13.803 ( -0.856 0.000 0.000) 0.856 13.820 ( -0.407 0.000 0.000) 0.407 13.821 ( 0.532 0.000 0.000) 0.532 13.855 ( -0.529 0.000 0.000) 0.529 13.859 ( -0.742 0.000 0.000) 0.742 13.865 ( -0.458 0.000 0.000) 0.458 13.974 ( 1.610 0.000 0.000) 1.610 14.109 ( 3.423 0.000 0.000) 3.423 14.112 ( -0.972 0.000 0.000) 0.972 14.356 ( -2.745 0.000 0.000) 2.745 14.418 ( 0.038 0.000 0.000) 0.038 14.419 ( 0.224 0.000 0.000) 0.224 14.463 ( 0.252 0.000 0.000) 0.252 14.503 ( -0.935 0.000 0.000) 0.935 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( 11.744 0.000 0.000) 11.744 0.516 ( 10.613 0.000 0.000) 10.613 0.668 ( -3.813 0.000 0.000) 3.813 0.718 ( -9.008 0.000 0.000) 9.008 0.783 ( 0.839 0.000 0.000) 0.839 0.804 ( -0.851 0.000 0.000) 0.851 0.840 ( 3.956 0.000 0.000) 3.956 0.860 ( 17.166 0.000 0.000) 17.166 0.946 ( -6.319 0.000 0.000) 6.319 1.097 ( 6.021 0.000 0.000) 6.021 1.126 ( -8.492 0.000 0.000) 8.492 1.186 ( -2.841 0.000 0.000) 2.841 1.286 ( 0.708 0.000 0.000) 0.708 1.288 ( 0.812 0.000 0.000) 0.812 1.301 ( -0.742 0.000 0.000) 0.742 1.351 ( 0.326 0.000 0.000) 0.326 1.355 ( -0.049 0.000 0.000) 0.049 1.360 ( -5.730 0.000 0.000) 5.730 1.418 ( -0.523 0.000 0.000) 0.523 1.432 ( -0.709 0.000 0.000) 0.709 1.504 ( 1.049 0.000 0.000) 1.049 1.530 ( -1.821 0.000 0.000) 1.821 1.681 ( 4.517 0.000 0.000) 4.517 1.735 ( 0.023 0.000 0.000) 0.023 1.737 ( -0.229 0.000 0.000) 0.229 1.761 ( 0.412 0.000 0.000) 0.412 1.768 ( -4.145 0.000 0.000) 4.145 1.771 ( -0.547 0.000 0.000) 0.547 1.814 ( 1.401 0.000 0.000) 1.401 1.824 ( 0.825 0.000 0.000) 0.825 1.887 ( 1.430 0.000 0.000) 1.430 1.902 ( 0.112 0.000 0.000) 0.112 2.035 ( 1.782 0.000 0.000) 1.782 2.071 ( -1.736 0.000 0.000) 1.736 2.112 ( 0.971 0.000 0.000) 0.971 2.123 ( 1.286 0.000 0.000) 1.286 2.126 ( 0.106 0.000 0.000) 0.106 2.146 ( -0.982 0.000 0.000) 0.982 2.372 ( -0.934 0.000 0.000) 0.934 2.375 ( -1.067 0.000 0.000) 1.067 2.445 ( 1.140 0.000 0.000) 1.140 2.468 ( -0.884 0.000 0.000) 0.884 2.498 ( 0.607 0.000 0.000) 0.607 2.509 ( -0.642 0.000 0.000) 0.642 2.605 ( 3.957 0.000 0.000) 3.957 2.682 ( -3.496 0.000 0.000) 3.496 2.769 ( 0.481 0.000 0.000) 0.481 2.779 ( -0.600 0.000 0.000) 0.600 5.055 ( 0.092 0.000 0.000) 0.092 5.055 ( 0.273 0.000 0.000) 0.273 5.057 ( -0.102 0.000 0.000) 0.102 5.063 ( -0.528 0.000 0.000) 0.528 5.088 ( 0.422 0.000 0.000) 0.422 5.094 ( 1.045 0.000 0.000) 1.045 5.096 ( -0.340 0.000 0.000) 0.340 5.115 ( -0.979 0.000 0.000) 0.979 5.121 ( 0.222 0.000 0.000) 0.222 5.125 ( -0.131 0.000 0.000) 0.131 5.128 ( 0.092 0.000 0.000) 0.092 5.132 ( -0.247 0.000 0.000) 0.247 5.148 ( 0.111 0.000 0.000) 0.111 5.153 ( -0.383 0.000 0.000) 0.383 5.203 ( 0.212 0.000 0.000) 0.212 5.204 ( 0.101 0.000 0.000) 0.101 5.363 ( 0.617 0.000 0.000) 0.617 5.382 ( -0.833 0.000 0.000) 0.833 5.385 ( 0.023 0.000 0.000) 0.023 5.398 ( -0.858 0.000 0.000) 0.858 13.765 ( 2.246 0.000 0.000) 2.246 13.796 ( -0.088 0.000 0.000) 0.088 13.809 ( -0.517 0.000 0.000) 0.517 13.817 ( 1.094 0.000 0.000) 1.094 13.820 ( -2.267 0.000 0.000) 2.267 13.835 ( 0.851 0.000 0.000) 0.851 13.840 ( -1.117 0.000 0.000) 1.117 13.852 ( -0.825 0.000 0.000) 0.825 14.028 ( 3.111 0.000 0.000) 3.111 14.082 ( -2.150 0.000 0.000) 2.150 14.191 ( 4.616 0.000 0.000) 4.616 14.283 ( -4.434 0.000 0.000) 4.434 14.419 ( 0.094 0.000 0.000) 0.094 14.421 ( -0.055 0.000 0.000) 0.055 14.471 ( 0.528 0.000 0.000) 0.528 14.484 ( -0.843 0.000 0.000) 0.843 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.240 ( 0.000 12.799 0.000) 12.799 0.250 ( 0.000 12.806 0.000) 12.806 0.539 ( 0.000 25.541 0.000) 25.541 0.672 ( 0.000 2.772 0.000) 2.772 0.805 ( 0.000 4.149 0.000) 4.149 0.818 ( 0.000 0.746 0.000) 0.746 0.923 ( 0.000 5.131 0.000) 5.131 0.942 ( 0.000 8.693 0.000) 8.693 1.048 ( 0.000 9.806 0.000) 9.806 1.128 ( 0.000 0.613 0.000) 0.613 1.186 ( 0.000 2.461 0.000) 2.461 1.244 ( 0.000 -1.445 0.000) 1.445 1.270 ( 0.000 -1.288 0.000) 1.288 1.346 ( 0.000 0.430 0.000) 0.430 1.347 ( 0.000 -1.163 0.000) 1.163 1.377 ( 0.000 -1.254 0.000) 1.254 1.400 ( 0.000 -1.953 0.000) 1.953 1.420 ( 0.000 -3.374 0.000) 3.374 1.432 ( 0.000 5.596 0.000) 5.596 1.446 ( 0.000 4.551 0.000) 4.551 1.446 ( 0.000 4.436 0.000) 4.436 1.612 ( 0.000 -5.365 0.000) 5.365 1.645 ( 0.000 -3.536 0.000) 3.536 1.656 ( 0.000 -0.577 0.000) 0.577 1.717 ( 0.000 -0.822 0.000) 0.822 1.739 ( 0.000 -2.819 0.000) 2.819 1.752 ( 0.000 -5.756 0.000) 5.756 1.796 ( 0.000 -2.360 0.000) 2.360 1.797 ( 0.000 2.642 0.000) 2.642 1.826 ( 0.000 2.425 0.000) 2.425 1.849 ( 0.000 2.069 0.000) 2.069 1.894 ( 0.000 6.047 0.000) 6.047 2.048 ( 0.000 3.777 0.000) 3.777 2.089 ( 0.000 -0.489 0.000) 0.489 2.101 ( 0.000 -0.935 0.000) 0.935 2.107 ( 0.000 1.236 0.000) 1.236 2.156 ( 0.000 -1.629 0.000) 1.629 2.209 ( 0.000 -3.448 0.000) 3.448 2.345 ( 0.000 -3.937 0.000) 3.937 2.431 ( 0.000 -2.056 0.000) 2.056 2.480 ( 0.000 0.356 0.000) 0.356 2.480 ( 0.000 4.450 0.000) 4.450 2.534 ( 0.000 -0.203 0.000) 0.203 2.552 ( 0.000 1.008 0.000) 1.008 2.600 ( 0.000 6.822 0.000) 6.822 2.693 ( 0.000 6.148 0.000) 6.148 2.757 ( 0.000 0.206 0.000) 0.206 2.758 ( 0.000 2.080 0.000) 2.080 5.033 ( 0.000 -1.649 0.000) 1.649 5.047 ( 0.000 -1.452 0.000) 1.452 5.054 ( 0.000 -0.233 0.000) 0.233 5.065 ( 0.000 -1.440 0.000) 1.440 5.082 ( 0.000 1.110 0.000) 1.110 5.092 ( 0.000 1.001 0.000) 1.001 5.105 ( 0.000 -0.055 0.000) 0.055 5.123 ( 0.000 0.714 0.000) 0.714 5.131 ( 0.000 0.382 0.000) 0.382 5.132 ( 0.000 -0.143 0.000) 0.143 5.139 ( 0.000 0.486 0.000) 0.486 5.144 ( 0.000 0.428 0.000) 0.428 5.146 ( 0.000 0.722 0.000) 0.722 5.171 ( 0.000 0.346 0.000) 0.346 5.175 ( 0.000 -1.387 0.000) 1.387 5.190 ( 0.000 -0.696 0.000) 0.696 5.338 ( 0.000 -1.881 0.000) 1.881 5.357 ( 0.000 -2.155 0.000) 2.155 5.366 ( 0.000 -2.896 0.000) 2.896 5.397 ( 0.000 -2.264 0.000) 2.264 13.628 ( 0.000 -0.715 0.000) 0.715 13.713 ( 0.000 -0.289 0.000) 0.289 13.802 ( 0.000 -2.009 0.000) 2.009 13.807 ( 0.000 1.112 0.000) 1.112 13.810 ( 0.000 -1.224 0.000) 1.224 13.814 ( 0.000 -1.710 0.000) 1.710 13.876 ( 0.000 -0.390 0.000) 0.390 13.890 ( 0.000 1.407 0.000) 1.407 13.991 ( 0.000 2.500 0.000) 2.500 14.063 ( 0.000 -0.147 0.000) 0.147 14.361 ( 0.000 -0.678 0.000) 0.678 14.396 ( 0.000 0.265 0.000) 0.265 14.414 ( 0.000 -0.079 0.000) 0.079 14.416 ( 0.000 -0.164 0.000) 0.164 14.449 ( 0.000 -1.029 0.000) 1.029 14.459 ( 0.000 -1.062 0.000) 1.062 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.20 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.353 ( 10.092 8.035 0.000) 12.900 0.363 ( 9.322 8.129 0.000) 12.368 0.687 ( 8.346 9.045 0.000) 12.307 0.706 ( 6.607 12.321 0.000) 13.981 0.796 ( 0.827 2.325 0.000) 2.468 0.874 ( 2.960 7.201 0.000) 7.786 0.948 ( 0.477 7.590 0.000) 7.605 0.960 ( 3.699 0.767 0.000) 3.778 0.986 ( -5.729 9.237 0.000) 10.869 1.015 ( -6.252 0.745 0.000) 6.296 1.193 ( -0.969 1.067 0.000) 1.441 1.204 ( -3.027 -1.499 0.000) 3.378 1.285 ( 1.055 -1.096 0.000) 1.521 1.300 ( -2.536 -1.491 0.000) 2.942 1.355 ( 0.557 0.922 0.000) 1.078 1.385 ( -0.124 2.507 0.000) 2.511 1.387 ( -0.512 -0.196 0.000) 0.549 1.405 ( -1.149 0.624 0.000) 1.307 1.434 ( -0.336 3.438 0.000) 3.454 1.459 ( 1.141 1.407 0.000) 1.811 1.522 ( -4.606 -4.602 0.000) 6.511 1.545 ( 5.724 -1.351 0.000) 5.881 1.592 ( -5.567 2.518 0.000) 6.110 1.696 ( 0.687 -2.532 0.000) 2.624 1.726 ( 3.086 -1.638 0.000) 3.494 1.784 ( -0.504 -2.399 0.000) 2.452 1.784 ( 3.177 -0.944 0.000) 3.314 1.793 ( 1.408 -3.071 0.000) 3.378 1.799 ( 0.395 1.088 0.000) 1.157 1.810 ( -1.383 0.738 0.000) 1.568 1.876 ( 1.973 1.627 0.000) 2.557 1.889 ( -0.366 5.891 0.000) 5.903 2.027 ( -0.566 1.593 0.000) 1.691 2.085 ( -0.718 -1.000 0.000) 1.231 2.112 ( 0.626 1.236 0.000) 1.386 2.123 ( 1.806 1.149 0.000) 2.140 2.148 ( -0.783 -0.785 0.000) 1.108 2.176 ( -2.016 0.852 0.000) 2.188 2.346 ( -0.020 -3.684 0.000) 3.684 2.384 ( -2.316 -1.485 0.000) 2.751 2.454 ( -0.910 1.118 0.000) 1.441 2.495 ( 0.183 2.161 0.000) 2.169 2.514 ( -1.104 1.885 0.000) 2.184 2.544 ( -1.210 1.219 0.000) 1.718 2.619 ( 1.797 6.396 0.000) 6.643 2.736 ( 0.043 1.342 0.000) 1.343 2.766 ( 0.777 0.794 0.000) 1.111 2.767 ( 1.357 1.169 0.000) 1.791 5.034 ( 0.146 -1.599 0.000) 1.606 5.052 ( -0.263 -0.724 0.000) 0.771 5.052 ( 0.392 -1.310 0.000) 1.367 5.064 ( -0.098 -0.900 0.000) 0.905 5.084 ( 0.285 1.139 0.000) 1.174 5.095 ( 0.142 1.119 0.000) 1.128 5.104 ( -0.076 0.150 0.000) 0.168 5.125 ( 0.128 0.575 0.000) 0.589 5.131 ( -0.653 0.407 0.000) 0.770 5.131 ( 0.054 0.487 0.000) 0.490 5.137 ( 0.248 -0.297 0.000) 0.387 5.144 ( -0.223 0.703 0.000) 0.737 5.144 ( -0.059 0.643 0.000) 0.646 5.160 ( -0.651 -0.197 0.000) 0.680 5.184 ( 0.450 -0.955 0.000) 1.056 5.191 ( 0.126 -0.799 0.000) 0.809 5.334 ( -0.241 -2.097 0.000) 2.111 5.349 ( -0.208 -2.755 0.000) 2.762 5.368 ( -0.471 -2.967 0.000) 3.004 5.389 ( -0.771 -2.320 0.000) 2.445 13.696 ( 3.697 -4.228 0.000) 5.617 13.727 ( 1.369 -0.776 0.000) 1.573 13.780 ( -1.384 -1.622 0.000) 2.133 13.799 ( 0.412 -1.203 0.000) 1.272 13.827 ( 1.331 0.769 0.000) 1.537 13.831 ( -0.198 -1.716 0.000) 1.727 13.863 ( -1.093 -0.584 0.000) 1.239 13.887 ( -0.339 1.548 0.000) 1.585 14.007 ( 2.118 3.136 0.000) 3.784 14.101 ( 3.326 -0.355 0.000) 3.345 14.258 ( -6.862 6.346 0.000) 9.347 14.346 ( -2.671 -0.855 0.000) 2.805 14.416 ( 0.035 -0.164 0.000) 0.168 14.416 ( 0.164 -0.287 0.000) 0.331 14.451 ( 0.179 -1.091 0.000) 1.106 14.477 ( -0.186 -1.929 0.000) 1.938 ======================= Grid point 7 (6/36) ======================= q-point: ( 0.40 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 9.256 4.415 0.000) 10.255 0.579 ( 11.474 5.351 0.000) 12.661 0.700 ( -3.086 3.566 0.000) 4.716 0.792 ( -6.573 4.055 0.000) 7.724 0.863 ( -0.906 4.220 0.000) 4.316 0.907 ( -3.447 -1.732 0.000) 3.858 0.921 ( 1.932 11.541 0.000) 11.701 0.934 ( 4.506 9.514 0.000) 10.528 0.975 ( 6.196 11.041 0.000) 12.660 1.059 ( 4.766 -2.819 0.000) 5.537 1.130 ( -4.772 1.031 0.000) 4.882 1.150 ( -3.303 -1.087 0.000) 3.477 1.281 ( 1.163 -0.261 0.000) 1.191 1.311 ( 1.033 -0.580 0.000) 1.185 1.346 ( -1.517 0.675 0.000) 1.660 1.366 ( -2.135 2.582 0.000) 3.351 1.385 ( 0.277 1.390 0.000) 1.418 1.387 ( 0.099 2.497 0.000) 2.499 1.429 ( -0.228 1.031 0.000) 1.056 1.453 ( -2.170 2.929 0.000) 3.646 1.468 ( -0.767 -4.165 0.000) 4.235 1.482 ( -3.058 0.303 0.000) 3.073 1.642 ( 4.219 -2.177 0.000) 4.748 1.711 ( -1.510 -2.088 0.000) 2.577 1.754 ( -0.317 -2.479 0.000) 2.499 1.758 ( 0.452 -1.108 0.000) 1.196 1.796 ( -0.215 1.850 0.000) 1.863 1.797 ( -0.160 1.637 0.000) 1.645 1.831 ( 2.189 2.005 0.000) 2.968 1.852 ( 2.128 2.597 0.000) 3.357 1.878 ( -0.652 1.548 0.000) 1.680 1.894 ( -0.453 -0.289 0.000) 0.537 2.043 ( 1.807 0.404 0.000) 1.852 2.075 ( -0.950 -0.552 0.000) 1.099 2.126 ( 0.765 0.788 0.000) 1.098 2.133 ( -0.162 1.746 0.000) 1.754 2.145 ( 0.258 1.291 0.000) 1.317 2.149 ( -0.769 0.107 0.000) 0.776 2.340 ( -0.378 -2.927 0.000) 2.951 2.348 ( -1.288 -2.570 0.000) 2.875 2.454 ( 0.926 -0.069 0.000) 0.928 2.484 ( -1.809 0.388 0.000) 1.850 2.500 ( 0.571 0.969 0.000) 1.125 2.518 ( -1.204 0.929 0.000) 1.521 2.663 ( 2.391 5.226 0.000) 5.747 2.709 ( -2.111 3.384 0.000) 3.988 2.781 ( 0.589 1.496 0.000) 1.608 2.785 ( 0.316 1.320 0.000) 1.358 5.039 ( 0.295 -1.507 0.000) 1.536 5.045 ( -0.340 -1.276 0.000) 1.320 5.059 ( 0.244 -0.706 0.000) 0.747 5.062 ( -0.111 -0.391 0.000) 0.407 5.094 ( 0.675 0.624 0.000) 0.919 5.099 ( 0.290 0.976 0.000) 1.018 5.102 ( -0.174 0.492 0.000) 0.522 5.113 ( -0.946 0.299 0.000) 0.992 5.129 ( 0.224 0.683 0.000) 0.718 5.132 ( 0.017 0.567 0.000) 0.567 5.139 ( -0.055 0.930 0.000) 0.931 5.141 ( -0.221 0.850 0.000) 0.878 5.142 ( 0.208 -0.422 0.000) 0.471 5.148 ( -0.447 -0.315 0.000) 0.547 5.191 ( 0.218 -1.066 0.000) 1.089 5.193 ( 0.010 -0.986 0.000) 0.986 5.334 ( 0.347 -2.604 0.000) 2.627 5.347 ( -0.539 -3.306 0.000) 3.349 5.357 ( 0.082 -2.327 0.000) 2.328 5.370 ( -0.970 -2.445 0.000) 2.630 13.744 ( 1.275 -3.653 0.000) 3.869 13.756 ( 1.838 -0.992 0.000) 2.089 13.759 ( -0.742 -2.437 0.000) 2.547 13.802 ( -2.339 -1.448 0.000) 2.751 13.819 ( 1.343 -0.992 0.000) 1.669 13.843 ( -1.005 -0.686 0.000) 1.217 13.854 ( 1.273 1.535 0.000) 1.994 13.876 ( -0.842 1.824 0.000) 2.009 14.070 ( 3.799 3.655 0.000) 5.272 14.150 ( -4.401 5.073 0.000) 6.716 14.182 ( 4.565 -0.556 0.000) 4.599 14.274 ( -4.398 -0.694 0.000) 4.452 14.417 ( 0.058 -0.196 0.000) 0.204 14.418 ( 0.001 -0.279 0.000) 0.279 14.456 ( 0.379 -1.276 0.000) 1.331 14.466 ( -0.599 -1.566 0.000) 1.676 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( 0.000 12.722 0.000) 12.722 0.509 ( 0.000 13.723 0.000) 13.723 0.736 ( 0.000 4.990 0.000) 4.990 0.854 ( 0.000 3.068 0.000) 3.068 0.877 ( 0.000 3.023 0.000) 3.023 1.021 ( 0.000 2.738 0.000) 2.738 1.028 ( 0.000 1.490 0.000) 1.490 1.036 ( 0.000 22.213 0.000) 22.213 1.149 ( 0.000 0.720 0.000) 0.720 1.220 ( 0.000 0.541 0.000) 0.541 1.252 ( 0.000 -3.292 0.000) 3.292 1.257 ( 0.000 0.578 0.000) 0.578 1.260 ( 0.000 7.825 0.000) 7.825 1.282 ( 0.000 -5.717 0.000) 5.717 1.316 ( 0.000 -4.804 0.000) 4.804 1.356 ( 0.000 -0.492 0.000) 0.492 1.369 ( 0.000 6.040 0.000) 6.040 1.423 ( 0.000 1.051 0.000) 1.051 1.436 ( 0.000 -4.497 0.000) 4.497 1.470 ( 0.000 -2.270 0.000) 2.270 1.546 ( 0.000 5.439 0.000) 5.439 1.601 ( 0.000 -4.974 0.000) 4.974 1.606 ( 0.000 4.830 0.000) 4.830 1.651 ( 0.000 0.254 0.000) 0.254 1.678 ( 0.000 -3.894 0.000) 3.894 1.690 ( 0.000 4.669 0.000) 4.669 1.694 ( 0.000 -0.047 0.000) 0.047 1.790 ( 0.000 2.460 0.000) 2.460 1.833 ( 0.000 0.106 0.000) 0.106 1.851 ( 0.000 -0.003 0.000) 0.003 1.880 ( 0.000 0.633 0.000) 0.633 2.004 ( 0.000 4.197 0.000) 4.197 2.079 ( 0.000 -0.951 0.000) 0.951 2.092 ( 0.000 -4.281 0.000) 4.281 2.099 ( 0.000 1.871 0.000) 1.871 2.118 ( 0.000 3.042 0.000) 3.042 2.141 ( 0.000 1.761 0.000) 1.761 2.162 ( 0.000 -0.880 0.000) 0.880 2.278 ( 0.000 -2.827 0.000) 2.827 2.333 ( 0.000 -7.279 0.000) 7.279 2.491 ( 0.000 0.855 0.000) 0.855 2.529 ( 0.000 -0.133 0.000) 0.133 2.551 ( 0.000 1.668 0.000) 1.668 2.567 ( 0.000 -0.184 0.000) 0.184 2.742 ( 0.000 6.795 0.000) 6.795 2.785 ( 0.000 2.948 0.000) 2.948 2.831 ( 0.000 6.861 0.000) 6.861 2.838 ( 0.000 5.448 0.000) 5.448 4.988 ( 0.000 -2.735 0.000) 2.735 5.003 ( 0.000 -2.903 0.000) 2.903 5.021 ( 0.000 -2.865 0.000) 2.865 5.027 ( 0.000 -2.511 0.000) 2.511 5.100 ( 0.000 -0.237 0.000) 0.237 5.104 ( 0.000 0.034 0.000) 0.034 5.108 ( 0.000 1.290 0.000) 1.290 5.134 ( 0.000 0.519 0.000) 0.519 5.134 ( 0.000 -0.202 0.000) 0.202 5.134 ( 0.000 -0.276 0.000) 0.276 5.144 ( 0.000 -0.713 0.000) 0.713 5.154 ( 0.000 0.529 0.000) 0.529 5.164 ( 0.000 1.694 0.000) 1.694 5.167 ( 0.000 1.132 0.000) 1.132 5.178 ( 0.000 -0.211 0.000) 0.211 5.185 ( 0.000 0.880 0.000) 0.880 5.302 ( 0.000 -1.357 0.000) 1.357 5.304 ( 0.000 -2.772 0.000) 2.772 5.309 ( 0.000 -2.275 0.000) 2.275 5.346 ( 0.000 -2.510 0.000) 2.510 13.618 ( 0.000 -0.141 0.000) 0.141 13.702 ( 0.000 -1.067 0.000) 1.067 13.758 ( 0.000 -1.682 0.000) 1.682 13.783 ( 0.000 -1.285 0.000) 1.285 13.785 ( 0.000 -1.192 0.000) 1.192 13.817 ( 0.000 -0.471 0.000) 0.471 13.853 ( 0.000 -1.465 0.000) 1.465 13.890 ( 0.000 -1.531 0.000) 1.531 14.058 ( 0.000 3.721 0.000) 3.721 14.085 ( 0.000 2.265 0.000) 2.265 14.352 ( 0.000 0.052 0.000) 0.052 14.401 ( 0.000 0.104 0.000) 0.104 14.410 ( 0.000 -0.390 0.000) 0.390 14.410 ( 0.000 -0.193 0.000) 0.193 14.425 ( 0.000 -1.241 0.000) 1.241 14.438 ( 0.000 -0.931 0.000) 0.931 ======================= Grid point 11 (8/36) ======================= q-point: ( 0.20 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 5.010 11.515 0.000) 12.558 0.562 ( 5.100 11.008 0.000) 12.132 0.763 ( 2.526 4.709 0.000) 5.344 0.863 ( 0.903 4.113 0.000) 4.211 0.927 ( 3.880 0.289 0.000) 3.891 0.989 ( -4.061 1.330 0.000) 4.273 1.047 ( 2.298 3.780 0.000) 4.423 1.087 ( -0.399 9.003 0.000) 9.012 1.106 ( 2.130 11.618 0.000) 11.811 1.149 ( -7.219 2.755 0.000) 7.727 1.199 ( -1.868 2.684 0.000) 3.270 1.236 ( 1.507 -2.084 0.000) 2.572 1.254 ( -0.398 0.093 0.000) 0.409 1.327 ( -2.806 -0.458 0.000) 2.843 1.348 ( 1.929 -0.521 0.000) 1.998 1.349 ( 2.059 -2.281 0.000) 3.073 1.385 ( 0.982 2.053 0.000) 2.276 1.405 ( -1.887 1.915 0.000) 2.688 1.418 ( -1.246 -2.335 0.000) 2.647 1.470 ( 0.130 -1.759 0.000) 1.763 1.536 ( -1.965 3.069 0.000) 3.644 1.592 ( 1.335 5.649 0.000) 5.804 1.622 ( 0.128 -2.250 0.000) 2.254 1.680 ( 1.005 -1.955 0.000) 2.198 1.707 ( 2.017 0.015 0.000) 2.017 1.725 ( 3.581 1.456 0.000) 3.866 1.740 ( 4.904 -1.305 0.000) 5.074 1.760 ( -3.064 1.829 0.000) 3.568 1.833 ( 0.000 0.434 0.000) 0.434 1.833 ( -0.631 0.536 0.000) 0.828 1.897 ( 0.895 0.127 0.000) 0.904 1.998 ( -0.758 4.137 0.000) 4.206 2.059 ( -0.636 -1.842 0.000) 1.948 2.068 ( -1.251 2.625 0.000) 2.908 2.110 ( 1.007 -2.231 0.000) 2.448 2.141 ( 0.078 1.426 0.000) 1.428 2.157 ( 1.826 2.010 0.000) 2.716 2.167 ( 0.201 -0.454 0.000) 0.497 2.279 ( 0.020 -2.888 0.000) 2.888 2.310 ( -1.926 -5.948 0.000) 6.252 2.467 ( -1.777 0.669 0.000) 1.899 2.514 ( -1.564 -0.528 0.000) 1.651 2.536 ( -1.388 0.762 0.000) 1.584 2.556 ( -1.113 -0.406 0.000) 1.185 2.756 ( 1.391 6.729 0.000) 6.871 2.808 ( 1.756 3.425 0.000) 3.849 2.830 ( -0.330 6.311 0.000) 6.320 2.842 ( 0.420 5.365 0.000) 5.382 4.989 ( 0.185 -2.703 0.000) 2.710 5.008 ( 0.454 -2.954 0.000) 2.988 5.015 ( -0.469 -2.667 0.000) 2.708 5.029 ( 0.025 -2.742 0.000) 2.742 5.104 ( 0.292 -0.141 0.000) 0.324 5.107 ( 0.285 0.516 0.000) 0.590 5.114 ( 0.460 0.977 0.000) 1.080 5.132 ( -0.046 0.074 0.000) 0.087 5.133 ( -0.071 -0.351 0.000) 0.359 5.137 ( 0.220 0.084 0.000) 0.236 5.143 ( -0.163 0.174 0.000) 0.239 5.152 ( -0.227 0.558 0.000) 0.603 5.164 ( 0.088 1.232 0.000) 1.235 5.164 ( -0.233 1.025 0.000) 1.051 5.178 ( 0.006 -0.144 0.000) 0.144 5.180 ( -0.448 0.586 0.000) 0.738 5.290 ( -0.832 -2.646 0.000) 2.773 5.293 ( -0.759 -1.606 0.000) 1.776 5.310 ( -0.269 -2.575 0.000) 2.589 5.337 ( -0.846 -2.536 0.000) 2.674 13.645 ( 2.246 -1.174 0.000) 2.534 13.708 ( 0.573 -1.477 0.000) 1.584 13.752 ( -1.722 -0.964 0.000) 1.973 13.769 ( 1.153 -1.015 0.000) 1.536 13.793 ( -0.532 -1.936 0.000) 2.008 13.836 ( 1.626 -0.492 0.000) 1.699 13.843 ( -0.759 -1.087 0.000) 1.326 13.893 ( 0.158 -1.231 0.000) 1.242 14.081 ( 2.359 3.799 0.000) 4.471 14.116 ( 2.856 1.900 0.000) 3.430 14.333 ( -2.201 0.880 0.000) 2.371 14.342 ( -4.663 1.825 0.000) 5.007 14.407 ( 0.091 -0.631 0.000) 0.638 14.410 ( 0.016 -0.405 0.000) 0.405 14.425 ( 0.053 -1.296 0.000) 1.297 14.441 ( -0.350 -1.555 0.000) 1.593 ======================= Grid point 12 (9/36) ======================= q-point: ( 0.40 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 6.687 8.117 0.000) 10.517 0.698 ( 8.274 6.680 0.000) 10.634 0.798 ( -0.960 5.765 0.000) 5.845 0.855 ( -3.520 3.080 0.000) 4.677 0.914 ( -1.319 1.843 0.000) 2.266 0.949 ( -3.529 0.925 0.000) 3.649 1.040 ( 0.265 3.624 0.000) 3.634 1.059 ( -1.062 2.919 0.000) 3.106 1.128 ( 4.447 3.814 0.000) 5.858 1.147 ( 0.696 4.308 0.000) 4.363 1.168 ( -1.011 2.678 0.000) 2.862 1.235 ( -5.229 2.241 0.000) 5.689 1.267 ( 2.062 -0.345 0.000) 2.091 1.311 ( 2.085 2.921 0.000) 3.588 1.345 ( -1.567 2.120 0.000) 2.636 1.374 ( 0.241 -0.748 0.000) 0.785 1.380 ( -1.141 0.739 0.000) 1.359 1.380 ( -0.011 -2.218 0.000) 2.218 1.442 ( 4.824 2.436 0.000) 5.404 1.480 ( 0.716 0.698 0.000) 1.000 1.501 ( -1.039 3.219 0.000) 3.382 1.568 ( -5.383 4.580 0.000) 7.068 1.635 ( 2.411 2.209 0.000) 3.270 1.686 ( -2.740 0.332 0.000) 2.760 1.710 ( 1.065 -1.126 0.000) 1.550 1.727 ( -0.025 -1.097 0.000) 1.097 1.820 ( 4.008 -1.751 0.000) 4.374 1.827 ( 2.783 -1.827 0.000) 3.329 1.830 ( 0.173 1.102 0.000) 1.115 1.832 ( 0.022 1.093 0.000) 1.093 1.913 ( 1.201 0.779 0.000) 1.432 1.963 ( -2.800 2.829 0.000) 3.980 2.058 ( 0.180 -0.409 0.000) 0.447 2.058 ( 0.069 1.325 0.000) 1.326 2.135 ( 1.274 -1.113 0.000) 1.692 2.143 ( 0.117 0.352 0.000) 0.371 2.164 ( -0.268 1.063 0.000) 1.096 2.172 ( -0.378 1.537 0.000) 1.583 2.275 ( -0.380 -2.983 0.000) 3.007 2.277 ( -0.955 -4.159 0.000) 4.267 2.447 ( 0.168 -0.105 0.000) 0.198 2.474 ( -2.152 -0.574 0.000) 2.227 2.515 ( -0.242 -0.212 0.000) 0.322 2.528 ( -1.344 -0.496 0.000) 1.433 2.788 ( 1.602 6.584 0.000) 6.776 2.815 ( -1.095 6.299 0.000) 6.394 2.839 ( 1.123 4.003 0.000) 4.158 2.849 ( 0.054 4.633 0.000) 4.634 4.995 ( 0.406 -2.664 0.000) 2.694 5.005 ( -0.505 -2.621 0.000) 2.669 5.019 ( 0.515 -2.998 0.000) 3.042 5.027 ( -0.262 -2.916 0.000) 2.928 5.110 ( 0.282 0.214 0.000) 0.354 5.112 ( 0.106 0.714 0.000) 0.722 5.122 ( 0.378 0.672 0.000) 0.771 5.130 ( -0.309 -0.148 0.000) 0.343 5.133 ( 0.061 0.343 0.000) 0.348 5.136 ( -0.360 0.976 0.000) 1.040 5.145 ( 0.521 0.084 0.000) 0.528 5.150 ( -0.004 0.477 0.000) 0.477 5.159 ( -0.187 1.020 0.000) 1.037 5.163 ( -0.397 1.100 0.000) 1.169 5.174 ( 0.038 -0.205 0.000) 0.209 5.177 ( -0.143 -0.164 0.000) 0.217 5.279 ( -0.276 -2.877 0.000) 2.890 5.280 ( -0.430 -2.306 0.000) 2.346 5.305 ( 0.093 -2.501 0.000) 2.503 5.317 ( -0.973 -2.550 0.000) 2.730 13.688 ( 1.837 -1.790 0.000) 2.564 13.720 ( -1.539 -1.337 0.000) 2.038 13.727 ( 1.493 -1.805 0.000) 2.342 13.765 ( -2.005 -2.058 0.000) 2.873 13.800 ( 1.665 -0.573 0.000) 1.761 13.827 ( -1.010 -0.654 0.000) 1.203 13.870 ( 1.530 -0.429 0.000) 1.589 13.891 ( -0.543 -0.682 0.000) 0.872 14.147 ( 4.130 3.627 0.000) 5.497 14.188 ( 4.199 1.428 0.000) 4.435 14.240 ( -5.030 3.485 0.000) 6.120 14.272 ( -3.981 0.906 0.000) 4.083 14.409 ( 0.088 -0.580 0.000) 0.586 14.410 ( -0.021 -0.471 0.000) 0.472 14.427 ( 0.141 -1.465 0.000) 1.472 14.432 ( -0.375 -1.670 0.000) 1.711 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 0.000 9.673 0.000) 9.673 0.762 ( 0.000 10.469 0.000) 10.469 0.836 ( 0.000 3.436 0.000) 3.436 0.877 ( 0.000 -3.910 0.000) 3.910 0.946 ( 0.000 6.017 0.000) 6.017 1.045 ( 0.000 -1.174 0.000) 1.174 1.053 ( 0.000 0.751 0.000) 0.751 1.099 ( 0.000 -5.017 0.000) 5.017 1.163 ( 0.000 -2.901 0.000) 2.901 1.187 ( 0.000 -3.787 0.000) 3.787 1.212 ( 0.000 -2.231 0.000) 2.231 1.221 ( 0.000 -0.175 0.000) 0.175 1.283 ( 0.000 0.680 0.000) 0.680 1.319 ( 0.000 -2.468 0.000) 2.468 1.362 ( 0.000 1.073 0.000) 1.073 1.366 ( 0.000 1.983 0.000) 1.983 1.403 ( 0.000 -1.415 0.000) 1.415 1.404 ( 0.000 -3.196 0.000) 3.196 1.409 ( 0.000 10.293 0.000) 10.293 1.509 ( 0.000 8.467 0.000) 8.467 1.536 ( 0.000 -4.489 0.000) 4.489 1.566 ( 0.000 2.233 0.000) 2.233 1.613 ( 0.000 -2.280 0.000) 2.280 1.681 ( 0.000 -2.851 0.000) 2.851 1.693 ( 0.000 3.245 0.000) 3.245 1.752 ( 0.000 -2.791 0.000) 2.791 1.797 ( 0.000 3.845 0.000) 3.845 1.825 ( 0.000 0.332 0.000) 0.332 1.845 ( 0.000 0.318 0.000) 0.318 1.857 ( 0.000 10.670 0.000) 10.670 1.872 ( 0.000 -1.268 0.000) 1.268 2.026 ( 0.000 -1.381 0.000) 1.381 2.029 ( 0.000 -0.808 0.000) 0.808 2.059 ( 0.000 -4.678 0.000) 4.678 2.156 ( 0.000 3.236 0.000) 3.236 2.160 ( 0.000 0.171 0.000) 0.171 2.163 ( 0.000 1.291 0.000) 1.291 2.169 ( 0.000 0.969 0.000) 0.969 2.182 ( 0.000 -4.733 0.000) 4.733 2.223 ( 0.000 -2.891 0.000) 2.891 2.515 ( 0.000 1.532 0.000) 1.532 2.532 ( 0.000 0.528 0.000) 0.528 2.548 ( 0.000 -1.420 0.000) 1.420 2.550 ( 0.000 -1.125 0.000) 1.125 2.846 ( 0.000 2.982 0.000) 2.982 2.850 ( 0.000 2.320 0.000) 2.320 2.933 ( 0.000 3.060 0.000) 3.060 2.936 ( 0.000 2.915 0.000) 2.915 4.941 ( 0.000 -1.406 0.000) 1.406 4.947 ( 0.000 -2.031 0.000) 2.031 4.971 ( 0.000 -1.528 0.000) 1.528 4.975 ( 0.000 -1.927 0.000) 1.927 5.100 ( 0.000 0.270 0.000) 0.270 5.105 ( 0.000 0.228 0.000) 0.228 5.112 ( 0.000 -0.942 0.000) 0.942 5.115 ( 0.000 -0.628 0.000) 0.628 5.137 ( 0.000 0.687 0.000) 0.687 5.143 ( 0.000 0.172 0.000) 0.172 5.154 ( 0.000 0.601 0.000) 0.601 5.160 ( 0.000 -0.003 0.000) 0.003 5.181 ( 0.000 0.304 0.000) 0.304 5.183 ( 0.000 0.303 0.000) 0.303 5.193 ( 0.000 0.992 0.000) 0.992 5.199 ( 0.000 0.333 0.000) 0.333 5.269 ( 0.000 -0.634 0.000) 0.634 5.275 ( 0.000 -1.077 0.000) 1.077 5.289 ( 0.000 0.090 0.000) 0.090 5.305 ( 0.000 -1.464 0.000) 1.464 13.627 ( 0.000 1.179 0.000) 1.179 13.664 ( 0.000 -2.285 0.000) 2.285 13.756 ( 0.000 1.152 0.000) 1.152 13.766 ( 0.000 -0.363 0.000) 0.363 13.768 ( 0.000 -0.491 0.000) 0.491 13.790 ( 0.000 -1.919 0.000) 1.919 13.833 ( 0.000 -0.197 0.000) 0.197 13.851 ( 0.000 -1.830 0.000) 1.830 14.119 ( 0.000 1.986 0.000) 1.986 14.127 ( 0.000 1.230 0.000) 1.230 14.366 ( 0.000 1.174 0.000) 1.174 14.390 ( 0.000 -1.047 0.000) 1.047 14.402 ( 0.000 -0.266 0.000) 0.266 14.405 ( 0.000 -0.619 0.000) 0.619 14.414 ( 0.000 0.389 0.000) 0.389 14.423 ( 0.000 -0.576 0.000) 0.576 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.20 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 1.503 9.066 0.000) 9.189 0.775 ( 3.501 9.579 0.000) 10.199 0.847 ( 1.232 2.127 0.000) 2.458 0.909 ( 2.607 -3.233 0.000) 4.153 0.940 ( -0.582 3.674 0.000) 3.720 1.024 ( -2.247 2.462 0.000) 3.333 1.027 ( -1.473 -4.665 0.000) 4.892 1.111 ( 0.471 -5.955 0.000) 5.974 1.151 ( -0.346 2.060 0.000) 2.089 1.184 ( -0.444 4.655 0.000) 4.676 1.218 ( 2.197 -4.899 0.000) 5.369 1.263 ( -1.111 2.117 0.000) 2.390 1.281 ( -0.159 -0.634 0.000) 0.653 1.295 ( 1.657 -2.473 0.000) 2.977 1.314 ( -3.908 0.668 0.000) 3.964 1.348 ( -3.487 -1.759 0.000) 3.905 1.400 ( 0.631 -0.471 0.000) 0.788 1.426 ( 3.005 -2.576 0.000) 3.958 1.461 ( 3.535 7.792 0.000) 8.557 1.525 ( 0.137 4.287 0.000) 4.289 1.566 ( 1.590 2.663 0.000) 3.101 1.584 ( 1.986 0.838 0.000) 2.155 1.621 ( 1.072 -2.332 0.000) 2.567 1.670 ( -0.206 0.869 0.000) 0.893 1.709 ( 0.749 -0.133 0.000) 0.761 1.765 ( 1.911 -4.329 0.000) 4.732 1.798 ( -0.637 2.514 0.000) 2.593 1.817 ( -0.745 2.568 0.000) 2.674 1.834 ( -0.215 0.397 0.000) 0.451 1.847 ( -0.711 8.368 0.000) 8.398 1.880 ( 0.500 -1.889 0.000) 1.954 1.997 ( -2.154 -3.872 0.000) 4.431 2.045 ( 1.297 0.535 0.000) 1.403 2.079 ( 1.283 -2.428 0.000) 2.746 2.124 ( -1.543 2.659 0.000) 3.074 2.156 ( -1.025 -0.250 0.000) 1.055 2.168 ( 0.718 0.255 0.000) 0.762 2.191 ( 0.765 -3.599 0.000) 3.679 2.195 ( 1.396 1.760 0.000) 2.246 2.231 ( 0.526 -1.992 0.000) 2.060 2.488 ( -2.145 1.506 0.000) 2.621 2.515 ( -1.673 0.585 0.000) 1.772 2.522 ( -2.055 -1.610 0.000) 2.611 2.535 ( -1.405 -1.304 0.000) 1.916 2.862 ( 1.534 3.262 0.000) 3.605 2.873 ( 1.841 2.042 0.000) 2.750 2.931 ( -0.321 3.070 0.000) 3.087 2.934 ( -0.104 2.790 0.000) 2.792 4.943 ( 0.249 -1.343 0.000) 1.366 4.951 ( 0.358 -2.098 0.000) 2.129 4.967 ( -0.316 -1.422 0.000) 1.457 4.974 ( -0.158 -2.036 0.000) 2.042 5.104 ( 0.325 0.231 0.000) 0.399 5.109 ( 0.404 0.217 0.000) 0.458 5.114 ( 0.194 -0.839 0.000) 0.861 5.120 ( 0.388 -0.744 0.000) 0.839 5.137 ( 0.079 0.840 0.000) 0.844 5.144 ( 0.142 0.161 0.000) 0.215 5.155 ( 0.127 0.593 0.000) 0.606 5.161 ( 0.018 0.091 0.000) 0.093 5.179 ( -0.142 0.454 0.000) 0.476 5.183 ( -0.047 0.159 0.000) 0.166 5.187 ( -0.502 0.796 0.000) 0.941 5.192 ( -0.668 0.317 0.000) 0.739 5.258 ( -0.824 -0.389 0.000) 0.912 5.270 ( -0.474 -1.363 0.000) 1.443 5.278 ( -1.013 0.119 0.000) 1.020 5.296 ( -0.906 -1.529 0.000) 1.777 13.641 ( 1.266 0.701 0.000) 1.447 13.670 ( 0.643 -1.988 0.000) 2.089 13.745 ( -1.618 0.209 0.000) 1.632 13.760 ( -1.151 -1.296 0.000) 1.733 13.772 ( 1.499 1.217 0.000) 1.931 13.807 ( 1.563 -2.002 0.000) 2.540 13.832 ( -0.087 0.224 0.000) 0.240 13.855 ( 0.340 -1.940 0.000) 1.969 14.143 ( 2.327 2.057 0.000) 3.106 14.153 ( 2.517 1.087 0.000) 2.742 14.353 ( -1.632 1.374 0.000) 2.133 14.372 ( -3.082 0.332 0.000) 3.100 14.395 ( -0.092 -0.041 0.000) 0.101 14.402 ( -0.034 -0.292 0.000) 0.294 14.405 ( -0.037 -0.642 0.000) 0.643 14.413 ( -0.854 -1.281 0.000) 1.540 ======================= Grid point 17 (12/36) ======================= q-point: ( 0.40 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 3.802 5.454 0.000) 6.648 0.861 ( 4.444 8.561 0.000) 9.646 0.883 ( 1.865 0.715 0.000) 1.998 0.906 ( -3.253 2.045 0.000) 3.843 0.933 ( -0.415 -1.069 0.000) 1.147 0.968 ( -3.454 4.896 0.000) 5.991 1.038 ( 3.189 -7.638 0.000) 8.277 1.101 ( -2.002 -7.076 0.000) 7.353 1.155 ( 0.743 6.394 0.000) 6.437 1.175 ( -0.877 7.646 0.000) 7.696 1.225 ( -1.276 3.107 0.000) 3.359 1.228 ( -1.556 2.160 0.000) 2.662 1.285 ( 0.000 -1.976 0.000) 1.976 1.286 ( 1.624 -5.126 0.000) 5.377 1.296 ( -0.928 -3.985 0.000) 4.092 1.320 ( -0.109 -5.315 0.000) 5.317 1.416 ( 1.610 3.823 0.000) 4.148 1.471 ( -3.066 4.373 0.000) 5.341 1.476 ( 1.931 -1.464 0.000) 2.423 1.508 ( -1.150 0.367 0.000) 1.208 1.615 ( 3.568 8.368 0.000) 9.097 1.629 ( 1.974 1.878 0.000) 2.725 1.669 ( 2.785 -2.592 0.000) 3.805 1.682 ( 0.684 0.248 0.000) 0.728 1.718 ( -0.052 1.002 0.000) 1.003 1.747 ( -3.464 4.534 0.000) 5.706 1.805 ( 1.374 -4.462 0.000) 4.669 1.819 ( -0.025 -1.214 0.000) 1.214 1.837 ( 0.537 2.069 0.000) 2.138 1.842 ( 0.236 4.432 0.000) 4.438 1.896 ( 1.453 -2.387 0.000) 2.794 1.945 ( -3.029 -4.104 0.000) 5.101 2.072 ( 1.351 1.494 0.000) 2.015 2.098 ( -1.236 2.079 0.000) 2.418 2.105 ( 1.323 -1.777 0.000) 2.215 2.132 ( -1.365 -1.243 0.000) 1.846 2.186 ( 1.075 1.084 0.000) 1.527 2.205 ( -0.489 1.547 0.000) 1.622 2.211 ( 1.280 -1.896 0.000) 2.288 2.233 ( -0.549 -1.398 0.000) 1.502 2.458 ( -0.384 1.242 0.000) 1.300 2.476 ( -1.859 0.847 0.000) 2.043 2.491 ( -0.566 -1.815 0.000) 1.901 2.503 ( -1.477 -1.645 0.000) 2.211 2.895 ( 1.538 3.404 0.000) 3.735 2.908 ( 1.476 1.993 0.000) 2.480 2.919 ( -0.909 3.283 0.000) 3.407 2.929 ( -0.587 2.326 0.000) 2.399 4.950 ( 0.431 -1.270 0.000) 1.342 4.959 ( -0.455 -1.296 0.000) 1.374 4.960 ( 0.478 -2.192 0.000) 2.243 4.969 ( -0.367 -2.174 0.000) 2.205 5.112 ( 0.469 0.138 0.000) 0.488 5.117 ( 0.199 0.084 0.000) 0.216 5.119 ( 0.183 -0.526 0.000) 0.557 5.122 ( -0.205 -0.332 0.000) 0.391 5.146 ( 0.758 0.464 0.000) 0.889 5.149 ( 0.332 0.287 0.000) 0.439 5.156 ( -0.239 0.585 0.000) 0.632 5.159 ( -0.314 0.274 0.000) 0.416 5.176 ( -0.161 0.563 0.000) 0.585 5.177 ( -0.481 0.404 0.000) 0.628 5.180 ( -0.181 0.257 0.000) 0.315 5.181 ( -0.143 0.091 0.000) 0.170 5.247 ( -0.113 -0.187 0.000) 0.218 5.256 ( -0.963 0.038 0.000) 0.964 5.264 ( 0.054 -1.595 0.000) 1.596 5.275 ( -0.981 -1.611 0.000) 1.887 13.672 ( 1.747 0.159 0.000) 1.754 13.691 ( 1.520 -1.587 0.000) 2.198 13.709 ( -1.888 0.223 0.000) 1.901 13.727 ( -1.946 -1.553 0.000) 2.489 13.805 ( 1.548 1.138 0.000) 1.922 13.827 ( -0.596 0.795 0.000) 0.994 13.840 ( 1.435 -2.067 0.000) 2.517 13.857 ( -0.283 -2.062 0.000) 2.081 14.206 ( 3.868 2.069 0.000) 4.387 14.219 ( 3.907 0.864 0.000) 4.001 14.290 ( -4.304 1.713 0.000) 4.632 14.299 ( -3.897 0.927 0.000) 4.006 14.397 ( 0.173 -0.408 0.000) 0.443 14.401 ( -0.126 -0.360 0.000) 0.381 14.403 ( -0.130 -1.055 0.000) 1.063 14.404 ( -0.070 -0.755 0.000) 0.758 ======================= Grid point 35 (13/36) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.219 ( 0.000 0.000 11.021) 11.021 0.275 ( 0.000 0.000 13.541) 13.541 0.455 ( 0.000 0.000 22.010) 22.010 0.620 ( 0.000 0.000 -8.668) 8.668 0.666 ( 0.000 0.000 -0.282) 0.282 0.774 ( 0.000 0.000 -2.912) 2.912 0.854 ( 0.000 0.000 -2.293) 2.293 0.884 ( 0.000 0.000 3.362) 3.362 0.937 ( 0.000 0.000 -0.006) 0.006 1.147 ( 0.000 0.000 1.606) 1.606 1.156 ( 0.000 0.000 -4.149) 4.149 1.249 ( 0.000 0.000 -7.482) 7.482 1.281 ( 0.000 0.000 0.922) 0.922 1.323 ( 0.000 0.000 -0.772) 0.772 1.334 ( 0.000 0.000 -2.649) 2.649 1.345 ( 0.000 0.000 0.581) 0.581 1.345 ( 0.000 0.000 0.501) 0.501 1.349 ( 0.000 0.000 -2.379) 2.379 1.393 ( 0.000 0.000 1.610) 1.610 1.439 ( 0.000 0.000 1.930) 1.930 1.505 ( 0.000 0.000 1.117) 1.117 1.582 ( 0.000 0.000 -6.076) 6.076 1.658 ( 0.000 0.000 -1.771) 1.771 1.700 ( 0.000 0.000 -0.499) 0.499 1.726 ( 0.000 0.000 -0.465) 0.465 1.741 ( 0.000 0.000 1.934) 1.934 1.743 ( 0.000 0.000 -0.778) 0.778 1.757 ( 0.000 0.000 0.633) 0.633 1.781 ( 0.000 0.000 -0.519) 0.519 1.845 ( 0.000 0.000 1.785) 1.785 1.964 ( 0.000 0.000 5.744) 5.744 2.017 ( 0.000 0.000 2.106) 2.106 2.067 ( 0.000 0.000 -1.550) 1.550 2.069 ( 0.000 0.000 0.722) 0.722 2.082 ( 0.000 0.000 -0.489) 0.489 2.092 ( 0.000 0.000 -1.852) 1.852 2.110 ( 0.000 0.000 0.169) 0.169 2.152 ( 0.000 0.000 -1.570) 1.570 2.338 ( 0.000 0.000 6.750) 6.750 2.428 ( 0.000 0.000 0.250) 0.250 2.452 ( 0.000 0.000 -0.994) 0.994 2.498 ( 0.000 0.000 1.158) 1.158 2.521 ( 0.000 0.000 1.471) 1.471 2.531 ( 0.000 0.000 -0.423) 0.423 2.602 ( 0.000 0.000 -4.453) 4.453 2.605 ( 0.000 0.000 -1.769) 1.769 2.746 ( 0.000 0.000 0.269) 0.269 2.755 ( 0.000 0.000 -0.226) 0.226 5.046 ( 0.000 0.000 -0.269) 0.269 5.054 ( 0.000 0.000 0.049) 0.049 5.056 ( 0.000 0.000 -0.545) 0.545 5.057 ( 0.000 0.000 -0.065) 0.065 5.083 ( 0.000 0.000 0.379) 0.379 5.101 ( 0.000 0.000 -0.314) 0.314 5.104 ( 0.000 0.000 1.151) 1.151 5.114 ( 0.000 0.000 0.055) 0.055 5.121 ( 0.000 0.000 -0.235) 0.235 5.133 ( 0.000 0.000 0.202) 0.202 5.136 ( 0.000 0.000 -0.140) 0.140 5.139 ( 0.000 0.000 -0.036) 0.036 5.148 ( 0.000 0.000 0.447) 0.447 5.166 ( 0.000 0.000 -0.343) 0.343 5.189 ( 0.000 0.000 0.026) 0.026 5.196 ( 0.000 0.000 -0.140) 0.140 5.363 ( 0.000 0.000 0.305) 0.305 5.378 ( 0.000 0.000 -0.276) 0.276 5.400 ( 0.000 0.000 0.192) 0.192 5.417 ( 0.000 0.000 -0.521) 0.521 13.652 ( 0.000 0.000 1.442) 1.442 13.717 ( 0.000 0.000 -0.364) 0.364 13.795 ( 0.000 0.000 0.312) 0.312 13.796 ( 0.000 0.000 -1.191) 1.191 13.812 ( 0.000 0.000 -0.340) 0.340 13.819 ( 0.000 0.000 -0.791) 0.791 13.867 ( 0.000 0.000 0.048) 0.048 13.869 ( 0.000 0.000 -0.020) 0.020 13.923 ( 0.000 0.000 3.147) 3.147 14.045 ( 0.000 0.000 -2.267) 2.267 14.372 ( 0.000 0.000 0.206) 0.206 14.378 ( 0.000 0.000 -0.043) 0.043 14.418 ( 0.000 0.000 0.404) 0.404 14.447 ( 0.000 0.000 -0.917) 0.917 14.476 ( 0.000 0.000 0.191) 0.191 14.478 ( 0.000 0.000 0.275) 0.275 ======================= Grid point 36 (14/36) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.275 ( 6.338 0.000 7.300) 9.667 0.337 ( 9.615 0.000 6.800) 11.776 0.639 ( 1.362 0.000 -3.045) 3.335 0.651 ( 2.861 0.000 -7.337) 7.875 0.680 ( 13.119 0.000 14.610) 19.636 0.770 ( 0.247 0.000 -2.014) 2.029 0.864 ( -2.018 0.000 2.250) 3.022 0.883 ( -5.166 0.000 0.463) 5.187 0.894 ( 1.943 0.000 -5.207) 5.558 1.100 ( -2.824 0.000 1.695) 3.294 1.154 ( -0.497 0.000 -3.811) 3.844 1.202 ( -3.034 0.000 -4.765) 5.649 1.285 ( 0.444 0.000 0.960) 1.058 1.318 ( -1.294 0.000 0.058) 1.295 1.318 ( -0.424 0.000 -0.150) 0.450 1.346 ( 0.389 0.000 0.442) 0.589 1.354 ( 0.341 0.000 0.185) 0.388 1.381 ( 1.297 0.000 -0.748) 1.497 1.404 ( 0.578 0.000 -0.950) 1.112 1.459 ( 2.129 0.000 0.079) 2.131 1.505 ( -3.651 0.000 -4.824) 6.050 1.528 ( 1.159 0.000 -2.061) 2.365 1.661 ( -2.000 0.000 4.786) 5.187 1.724 ( -0.139 0.000 -0.509) 0.527 1.740 ( -0.345 0.000 -0.797) 0.868 1.749 ( 2.716 0.000 0.299) 2.732 1.758 ( 0.177 0.000 0.517) 0.546 1.777 ( 4.884 0.000 -1.221) 5.035 1.778 ( -0.276 0.000 -0.360) 0.454 1.839 ( -0.723 0.000 0.740) 1.034 1.915 ( -3.989 0.000 4.639) 6.118 2.026 ( 0.879 0.000 1.939) 2.129 2.032 ( -2.688 0.000 4.471) 5.217 2.092 ( 0.831 0.000 -0.636) 1.047 2.095 ( 2.473 0.000 -1.218) 2.757 2.103 ( -0.694 0.000 0.336) 0.771 2.105 ( 1.536 0.000 0.285) 1.562 2.146 ( -0.540 0.000 -1.500) 1.594 2.359 ( 0.527 0.000 1.958) 2.027 2.432 ( 0.508 0.000 0.334) 0.608 2.459 ( 0.547 0.000 -0.934) 1.082 2.477 ( -5.344 0.000 1.812) 5.643 2.499 ( 0.060 0.000 0.877) 0.879 2.523 ( -0.737 0.000 -0.281) 0.789 2.547 ( 2.052 0.000 1.084) 2.321 2.667 ( 0.580 0.000 -5.939) 5.968 2.744 ( 0.169 0.000 -0.161) 0.233 2.773 ( 0.354 0.000 -1.286) 1.334 5.048 ( 0.224 0.000 -0.118) 0.253 5.054 ( 0.054 0.000 0.067) 0.086 5.057 ( 0.052 0.000 -0.046) 0.070 5.062 ( 0.532 0.000 -0.629) 0.824 5.084 ( 0.120 0.000 0.306) 0.328 5.090 ( -0.778 0.000 0.958) 1.234 5.099 ( -0.154 0.000 -0.246) 0.290 5.116 ( 0.155 0.000 -0.002) 0.155 5.122 ( 0.065 0.000 -0.223) 0.233 5.128 ( -0.873 0.000 -0.626) 1.074 5.131 ( -0.102 0.000 0.195) 0.220 5.137 ( -0.177 0.000 -0.016) 0.178 5.150 ( 0.146 0.000 0.466) 0.488 5.164 ( -0.140 0.000 0.056) 0.151 5.193 ( 0.243 0.000 -0.001) 0.243 5.202 ( 0.347 0.000 -0.035) 0.348 5.360 ( -0.135 0.000 0.192) 0.235 5.374 ( -0.092 0.000 -0.493) 0.502 5.399 ( -0.554 0.000 -0.174) 0.581 5.410 ( -0.681 0.000 -0.457) 0.820 13.730 ( 1.246 0.000 -0.101) 1.250 13.749 ( 4.635 0.000 -3.582) 5.858 13.799 ( 0.270 0.000 -0.239) 0.360 13.802 ( 0.646 0.000 0.288) 0.707 13.817 ( 0.542 0.000 -0.325) 0.632 13.822 ( 0.316 0.000 -0.499) 0.590 13.860 ( -0.689 0.000 0.111) 0.698 13.865 ( -0.495 0.000 -0.074) 0.501 13.961 ( 3.457 0.000 1.594) 3.807 14.063 ( 1.772 0.000 -2.182) 2.811 14.278 ( -6.295 0.000 5.395) 8.291 14.352 ( -2.924 0.000 -0.440) 2.957 14.421 ( 0.191 0.000 0.383) 0.428 14.427 ( -0.382 0.000 0.590) 0.703 14.460 ( -0.067 0.000 -0.212) 0.222 14.485 ( -0.671 0.000 -1.266) 1.432 ======================= Grid point 37 (15/36) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( 10.217 0.000 -1.675) 10.353 0.543 ( 10.464 0.000 3.483) 11.029 0.617 ( -4.007 0.000 -4.417) 5.964 0.715 ( 0.256 0.000 -2.575) 2.588 0.750 ( -4.849 0.000 0.036) 4.849 0.785 ( 2.010 0.000 -4.590) 5.011 0.807 ( -3.627 0.000 -0.623) 3.680 0.855 ( -4.010 0.000 -7.042) 8.104 0.964 ( 11.636 0.000 7.625) 13.911 1.107 ( 2.422 0.000 0.313) 2.443 1.121 ( -3.556 0.000 -0.520) 3.594 1.155 ( -1.856 0.000 -2.310) 2.963 1.298 ( 0.719 0.000 0.973) 1.210 1.310 ( -0.384 0.000 0.737) 0.831 1.310 ( 0.997 0.000 1.936) 2.177 1.353 ( 0.248 0.000 0.141) 0.285 1.356 ( -0.061 0.000 0.071) 0.093 1.369 ( -3.150 0.000 0.406) 3.176 1.408 ( -0.128 0.000 -1.242) 1.248 1.418 ( -2.366 0.000 -0.074) 2.367 1.505 ( 2.664 0.000 0.414) 2.696 1.573 ( -3.289 0.000 2.720) 4.268 1.632 ( 5.386 0.000 -3.677) 6.522 1.724 ( 0.167 0.000 -0.622) 0.644 1.731 ( -0.493 0.000 -0.708) 0.862 1.763 ( 0.365 0.000 0.212) 0.422 1.764 ( -6.515 0.000 -2.395) 6.941 1.771 ( -0.391 0.000 -0.066) 0.396 1.821 ( 3.069 0.000 1.759) 3.537 1.847 ( 0.972 0.000 1.599) 1.872 1.897 ( 2.859 0.000 2.970) 4.122 1.970 ( -3.570 0.000 3.227) 4.813 2.050 ( 1.448 0.000 1.469) 2.063 2.080 ( -1.388 0.000 0.842) 1.623 2.113 ( 1.053 0.000 -0.995) 1.449 2.132 ( -0.825 0.000 -1.312) 1.550 2.143 ( 1.888 0.000 2.628) 3.236 2.146 ( 1.891 0.000 1.650) 2.509 2.352 ( -0.376 0.000 -0.873) 0.951 2.384 ( -3.713 0.000 -0.085) 3.713 2.448 ( 1.001 0.000 0.276) 1.038 2.464 ( -0.303 0.000 -0.371) 0.479 2.500 ( 0.142 0.000 0.214) 0.257 2.508 ( -0.608 0.000 -0.102) 0.616 2.598 ( 2.882 0.000 -0.467) 2.919 2.650 ( -2.029 0.000 -2.953) 3.583 2.753 ( 0.687 0.000 -0.831) 1.078 2.767 ( -0.658 0.000 -1.097) 1.279 5.055 ( 0.481 0.000 0.160) 0.507 5.056 ( 0.099 0.000 0.088) 0.132 5.057 ( -0.059 0.000 0.039) 0.071 5.065 ( -0.423 0.000 0.194) 0.466 5.088 ( 0.736 0.000 -0.398) 0.837 5.089 ( 0.295 0.000 0.079) 0.306 5.095 ( -0.276 0.000 -0.126) 0.304 5.108 ( -1.079 0.000 -0.774) 1.327 5.120 ( 0.204 0.000 -0.064) 0.214 5.123 ( -0.060 0.000 -0.163) 0.174 5.130 ( 0.015 0.000 0.142) 0.143 5.133 ( -0.210 0.000 0.037) 0.213 5.154 ( 0.228 0.000 0.579) 0.623 5.159 ( -0.316 0.000 0.525) 0.613 5.199 ( 0.330 0.000 -0.198) 0.385 5.204 ( -0.116 0.000 -0.138) 0.180 5.363 ( 0.511 0.000 0.020) 0.511 5.376 ( -0.003 0.000 -0.672) 0.672 5.383 ( -0.563 0.000 0.070) 0.568 5.393 ( -0.906 0.000 -0.405) 0.992 13.760 ( 1.522 0.000 -0.219) 1.538 13.782 ( -0.426 0.000 -1.443) 1.504 13.810 ( 0.861 0.000 0.695) 1.106 13.819 ( 1.030 0.000 0.209) 1.051 13.825 ( -0.371 0.000 0.001) 0.371 13.831 ( 0.669 0.000 -0.297) 0.732 13.843 ( -0.857 0.000 0.220) 0.884 13.851 ( -0.840 0.000 -0.133) 0.850 14.036 ( 3.665 0.000 1.066) 3.817 14.090 ( -0.711 0.000 -0.141) 0.724 14.209 ( 0.642 0.000 1.849) 1.957 14.275 ( -4.405 0.000 -0.834) 4.483 14.424 ( 0.096 0.000 0.447) 0.457 14.425 ( -0.054 0.000 0.444) 0.448 14.462 ( 0.289 0.000 -0.731) 0.786 14.471 ( -0.605 0.000 -1.103) 1.258 ======================= Grid point 40 (16/36) ======================= q-point: ( 0.00 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( 0.000 8.002 9.819) 12.667 0.452 ( 0.000 9.011 12.437) 15.358 0.619 ( 0.000 18.075 8.203) 19.850 0.684 ( 0.000 3.869 1.661) 4.211 0.750 ( 0.000 8.846 -5.034) 10.178 0.786 ( 0.000 1.407 -2.935) 3.255 0.868 ( 0.000 3.388 -3.151) 4.627 0.999 ( 0.000 7.318 2.620) 7.773 1.052 ( 0.000 9.323 -0.102) 9.323 1.101 ( 0.000 -0.787 0.637) 1.012 1.147 ( 0.000 1.959 -3.493) 4.005 1.228 ( 0.000 -1.307 -6.892) 7.015 1.268 ( 0.000 -1.250 1.304) 1.806 1.317 ( 0.000 -0.998 -1.529) 1.826 1.361 ( 0.000 1.122 0.692) 1.318 1.381 ( 0.000 0.490 0.257) 0.553 1.393 ( 0.000 0.686 -1.037) 1.243 1.417 ( 0.000 4.209 -0.436) 4.231 1.427 ( 0.000 2.988 -0.960) 3.138 1.431 ( 0.000 2.289 0.744) 2.407 1.443 ( 0.000 -3.761 0.313) 3.774 1.568 ( 0.000 -0.107 -6.315) 6.316 1.630 ( 0.000 -3.336 1.250) 3.563 1.641 ( 0.000 -0.983 -1.701) 1.965 1.689 ( 0.000 -2.805 3.850) 4.764 1.774 ( 0.000 0.054 -0.027) 0.061 1.779 ( 0.000 -1.516 0.359) 1.558 1.796 ( 0.000 1.538 1.375) 2.063 1.841 ( 0.000 0.481 -1.158) 1.254 1.853 ( 0.000 5.590 0.186) 5.593 1.879 ( 0.000 -3.690 1.776) 4.095 1.911 ( 0.000 -4.104 5.236) 6.653 2.040 ( 0.000 -0.958 -2.559) 2.733 2.071 ( 0.000 2.849 1.562) 3.249 2.084 ( 0.000 -0.576 -1.587) 1.689 2.101 ( 0.000 1.453 -0.349) 1.494 2.165 ( 0.000 0.224 0.264) 0.346 2.236 ( 0.000 2.200 -5.449) 5.876 2.278 ( 0.000 -4.384 5.303) 6.880 2.411 ( 0.000 -3.387 -1.128) 3.570 2.489 ( 0.000 4.488 0.966) 4.591 2.500 ( 0.000 0.302 0.576) 0.651 2.527 ( 0.000 -0.121 -0.627) 0.639 2.555 ( 0.000 1.119 -0.341) 1.169 2.627 ( 0.000 4.868 0.705) 4.919 2.677 ( 0.000 5.935 -1.428) 6.105 2.757 ( 0.000 1.820 0.057) 1.821 2.758 ( 0.000 0.771 0.074) 0.774 5.026 ( 0.000 -1.720 -0.250) 1.738 5.040 ( 0.000 -1.524 -0.616) 1.644 5.055 ( 0.000 -0.322 0.027) 0.323 5.060 ( 0.000 -0.711 -0.300) 0.772 5.095 ( 0.000 0.898 0.266) 0.937 5.095 ( 0.000 0.130 1.043) 1.052 5.106 ( 0.000 0.171 -0.081) 0.189 5.122 ( 0.000 0.581 -0.010) 0.581 5.129 ( 0.000 0.401 -0.152) 0.428 5.132 ( 0.000 0.084 -0.246) 0.260 5.139 ( 0.000 0.228 0.100) 0.249 5.145 ( 0.000 0.628 -0.046) 0.629 5.151 ( 0.000 0.535 0.431) 0.687 5.168 ( 0.000 0.290 -0.309) 0.424 5.177 ( 0.000 -1.052 0.236) 1.078 5.189 ( 0.000 -0.621 -0.139) 0.636 5.341 ( 0.000 -1.892 0.301) 1.916 5.355 ( 0.000 -2.111 -0.239) 2.124 5.369 ( 0.000 -2.780 0.305) 2.796 5.391 ( 0.000 -2.325 -0.564) 2.392 13.642 ( 0.000 -0.802 1.366) 1.584 13.710 ( 0.000 -0.691 -0.690) 0.976 13.774 ( 0.000 -1.532 -1.083) 1.877 13.795 ( 0.000 -0.894 -0.835) 1.223 13.822 ( 0.000 0.984 0.663) 1.186 13.842 ( 0.000 -0.481 0.926) 1.044 13.864 ( 0.000 0.245 -0.117) 0.272 13.889 ( 0.000 1.130 -0.189) 1.146 13.979 ( 0.000 4.087 0.083) 4.088 14.043 ( 0.000 0.312 -1.848) 1.874 14.365 ( 0.000 -0.591 0.308) 0.666 14.381 ( 0.000 0.350 -0.599) 0.694 14.417 ( 0.000 -0.085 0.405) 0.414 14.437 ( 0.000 -2.114 0.988) 2.333 14.441 ( 0.000 -0.567 -0.637) 0.852 14.459 ( 0.000 -1.585 -0.133) 1.591 ======================= Grid point 41 (17/36) ======================= q-point: ( 0.20 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( 3.430 8.664 6.608) 11.423 0.534 ( 6.621 10.105 8.313) 14.665 0.667 ( 0.215 3.004 -2.776) 4.096 0.770 ( 3.374 5.080 1.317) 6.239 0.776 ( 5.378 9.745 -0.884) 11.166 0.806 ( 5.620 8.668 0.731) 10.356 0.893 ( 0.634 2.746 -5.001) 5.741 0.984 ( -2.423 7.910 1.892) 8.486 1.002 ( -3.073 9.032 0.935) 9.587 1.053 ( -2.841 -1.548 2.515) 4.098 1.135 ( -1.066 0.033 -3.470) 3.631 1.187 ( -2.675 0.262 -4.208) 4.994 1.281 ( 0.593 -1.356 0.501) 1.563 1.316 ( -0.171 -0.528 0.542) 0.775 1.355 ( -0.258 -0.026 0.173) 0.312 1.373 ( -1.109 -0.108 0.094) 1.118 1.386 ( -0.787 2.616 -1.158) 2.967 1.411 ( -0.984 1.663 -0.628) 2.032 1.416 ( 0.021 1.492 -0.871) 1.728 1.455 ( 1.155 0.206 0.340) 1.222 1.492 ( 4.504 0.358 -2.980) 5.412 1.501 ( -3.220 0.088 -2.487) 4.069 1.651 ( -2.361 -0.217 4.404) 5.001 1.689 ( 2.984 -2.058 -0.181) 3.629 1.722 ( 4.257 -2.043 -0.623) 4.763 1.760 ( 0.552 -1.692 2.439) 3.019 1.772 ( -0.488 -1.063 -0.736) 1.382 1.802 ( 0.026 3.029 0.002) 3.029 1.827 ( -1.825 -0.319 0.184) 1.861 1.854 ( 0.113 5.046 0.162) 5.050 1.874 ( -0.289 -0.920 1.099) 1.462 1.943 ( 1.872 -4.278 3.701) 5.958 2.027 ( -0.183 -0.210 -0.345) 0.443 2.078 ( 0.008 -0.948 -0.881) 1.294 2.103 ( 1.299 1.124 -0.330) 1.749 2.112 ( 1.262 1.397 -0.317) 1.909 2.164 ( -0.092 0.697 -0.083) 0.708 2.172 ( -2.880 1.551 -0.359) 3.291 2.315 ( 1.067 -3.444 0.895) 3.715 2.407 ( -1.060 -3.495 -0.059) 3.652 2.464 ( -1.272 1.396 0.821) 2.059 2.503 ( -0.656 1.615 0.577) 1.836 2.514 ( -1.180 1.224 0.014) 1.700 2.531 ( -1.597 1.078 -1.413) 2.389 2.631 ( 1.216 6.231 1.012) 6.429 2.695 ( 0.833 4.002 -2.636) 4.865 2.758 ( 0.288 1.848 -0.112) 1.874 2.774 ( 0.725 0.863 -0.326) 1.174 5.030 ( 0.349 -1.671 -0.155) 1.714 5.045 ( 0.402 -1.502 -0.561) 1.653 5.054 ( -0.009 -0.752 0.134) 0.764 5.062 ( 0.127 -0.507 -0.211) 0.564 5.089 ( -0.421 0.737 0.498) 0.984 5.095 ( 0.031 0.785 0.149) 0.800 5.104 ( -0.153 0.302 -0.107) 0.355 5.121 ( -0.849 -0.126 -0.669) 1.088 5.125 ( 0.235 0.727 0.027) 0.764 5.130 ( 0.035 0.618 -0.113) 0.629 5.140 ( 0.136 0.398 0.240) 0.484 5.146 ( -0.019 0.591 0.026) 0.592 5.151 ( -0.085 0.535 0.524) 0.754 5.163 ( -0.325 -0.023 0.177) 0.371 5.182 ( 0.313 -0.961 -0.023) 1.011 5.192 ( 0.192 -0.869 -0.070) 0.892 5.336 ( -0.342 -2.107 0.181) 2.142 5.346 ( -0.404 -2.500 -0.260) 2.545 5.368 ( -0.445 -2.702 0.105) 2.740 5.384 ( -0.711 -2.358 -0.483) 2.510 13.694 ( 3.551 -2.831 0.105) 4.543 13.721 ( 1.022 -0.863 -0.454) 1.413 13.777 ( 0.245 -1.323 -0.320) 1.383 13.800 ( -0.056 -1.650 -0.508) 1.728 13.813 ( 0.327 0.191 0.210) 0.433 13.844 ( -0.444 0.295 -0.023) 0.534 13.863 ( -0.109 0.098 0.538) 0.558 13.885 ( -0.349 1.352 -0.201) 1.411 14.007 ( 2.725 3.560 0.453) 4.506 14.074 ( 2.867 0.942 -2.096) 3.674 14.299 ( -5.764 1.841 2.486) 6.542 14.343 ( -2.934 -0.719 -0.270) 3.033 14.420 ( 0.150 -0.145 0.396) 0.447 14.422 ( -0.149 -0.515 0.532) 0.755 14.446 ( 0.063 -1.110 -0.439) 1.195 14.463 ( -0.290 -1.709 -1.100) 2.053 ======================= Grid point 42 (18/36) ======================= q-point: ( 0.40 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( 9.374 5.097 -0.321) 10.675 0.645 ( -3.991 3.680 -2.962) 6.185 0.690 ( 8.351 9.042 4.883) 13.241 0.787 ( 0.958 1.581 -4.509) 4.873 0.811 ( -2.395 2.810 -4.634) 5.925 0.866 ( -5.325 7.678 0.831) 9.380 0.888 ( 0.472 9.212 -2.921) 9.675 0.948 ( -2.152 10.063 -0.357) 10.297 1.010 ( 7.417 6.047 3.498) 10.189 1.066 ( 2.579 -2.502 0.576) 3.639 1.110 ( -1.434 -0.026 -1.376) 1.987 1.134 ( -2.796 -0.233 -1.697) 3.278 1.298 ( 1.673 -0.335 1.658) 2.379 1.326 ( 0.932 0.172 1.080) 1.437 1.346 ( -1.632 0.295 -0.041) 1.659 1.354 ( -0.236 -0.364 -0.579) 0.724 1.362 ( -0.661 1.849 -0.446) 2.014 1.382 ( -1.657 -0.056 -1.123) 2.002 1.423 ( 0.696 1.786 -0.129) 1.922 1.448 ( -1.791 1.905 -0.777) 2.728 1.489 ( 2.104 0.028 2.265) 3.092 1.554 ( -3.713 0.253 4.472) 5.818 1.608 ( 4.645 -0.902 -2.848) 5.523 1.707 ( -3.682 -1.515 -1.564) 4.278 1.761 ( 1.473 -1.582 0.973) 2.371 1.775 ( 0.057 0.101 1.658) 1.662 1.783 ( 0.790 2.090 -0.754) 2.358 1.794 ( -0.448 1.371 0.206) 1.457 1.833 ( 2.261 1.046 0.537) 2.548 1.855 ( -0.420 4.007 -0.488) 4.058 1.880 ( 1.752 -0.636 1.015) 2.123 1.934 ( -2.389 -2.629 1.984) 4.069 2.051 ( 2.008 -0.409 0.949) 2.259 2.081 ( -0.507 -1.161 0.425) 1.337 2.113 ( 0.277 0.507 -0.617) 0.846 2.121 ( -0.342 0.444 -1.144) 1.274 2.160 ( 1.475 0.906 1.562) 2.331 2.174 ( 0.451 1.542 1.440) 2.157 2.318 ( 0.047 -3.173 -1.068) 3.348 2.354 ( -3.426 -2.780 -0.399) 4.430 2.459 ( 0.793 0.041 0.549) 0.965 2.485 ( -1.500 0.620 0.182) 1.633 2.494 ( 0.105 0.508 -0.635) 0.821 2.508 ( -0.957 0.829 -0.882) 1.543 2.664 ( 1.815 5.635 0.232) 5.925 2.694 ( -0.963 4.585 -1.215) 4.840 2.768 ( 0.690 1.872 -0.659) 2.102 2.778 ( -0.197 1.573 -0.755) 1.756 5.039 ( 0.482 -1.585 0.090) 1.659 5.047 ( -0.261 -1.424 0.119) 1.452 5.059 ( 0.349 -0.981 -0.084) 1.045 5.063 ( -0.067 -0.441 -0.038) 0.448 5.087 ( 0.274 0.751 -0.457) 0.920 5.096 ( -0.117 0.421 -0.373) 0.575 5.100 ( -0.178 0.564 -0.175) 0.616 5.104 ( -0.653 0.306 -0.441) 0.845 5.130 ( 0.218 0.882 0.020) 0.909 5.132 ( 0.053 0.794 -0.067) 0.799 5.141 ( 0.023 0.889 0.192) 0.910 5.144 ( -0.198 0.937 0.103) 0.963 5.150 ( 0.174 -0.205 0.704) 0.754 5.156 ( -0.353 -0.252 0.601) 0.741 5.188 ( 0.292 -1.012 -0.198) 1.072 5.193 ( -0.132 -1.047 -0.143) 1.065 5.334 ( 0.243 -2.598 0.011) 2.610 5.342 ( -0.208 -3.022 -0.370) 3.052 5.357 ( -0.249 -2.298 0.051) 2.312 5.366 ( -0.892 -2.382 -0.346) 2.567 13.741 ( 0.951 -2.430 -0.177) 2.615 13.743 ( 0.900 -1.871 -0.145) 2.082 13.783 ( 0.515 -1.430 0.837) 1.735 13.797 ( -0.338 -1.578 -0.262) 1.635 13.827 ( 0.347 -1.310 -0.391) 1.410 13.830 ( -0.416 -0.392 0.227) 0.614 13.862 ( 0.287 1.445 0.415) 1.531 13.875 ( -0.707 1.750 -0.120) 1.891 14.077 ( 3.966 3.469 0.773) 5.326 14.132 ( 0.926 3.049 -1.417) 3.487 14.206 ( -1.403 0.338 1.855) 2.350 14.266 ( -4.481 -0.652 -0.796) 4.598 14.421 ( 0.067 -0.306 0.411) 0.517 14.422 ( -0.014 -0.309 0.442) 0.540 14.449 ( 0.233 -1.123 -0.687) 1.337 14.455 ( -0.387 -1.328 -0.956) 1.682 ======================= Grid point 45 (19/36) ======================= q-point: ( 0.00 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 0.000 11.632 5.223) 12.750 0.624 ( 0.000 9.040 9.886) 13.396 0.748 ( 0.000 5.190 0.599) 5.224 0.832 ( 0.000 3.473 -1.960) 3.988 0.866 ( 0.000 3.792 -1.220) 3.983 0.965 ( 0.000 3.982 -3.786) 5.494 1.057 ( 0.000 18.365 1.414) 18.419 1.079 ( 0.000 1.320 2.111) 2.490 1.111 ( 0.000 3.386 -1.081) 3.554 1.146 ( 0.000 -2.195 -5.127) 5.577 1.208 ( 0.000 0.772 -0.772) 1.092 1.281 ( 0.000 -3.652 -0.746) 3.728 1.282 ( 0.000 4.667 1.637) 4.946 1.306 ( 0.000 -5.114 1.107) 5.232 1.335 ( 0.000 1.513 -0.064) 1.514 1.349 ( 0.000 5.356 -2.451) 5.891 1.369 ( 0.000 -0.128 1.585) 1.590 1.405 ( 0.000 0.332 -0.438) 0.550 1.430 ( 0.000 -3.092 -0.385) 3.116 1.493 ( 0.000 1.439 1.608) 2.158 1.521 ( 0.000 3.890 -1.446) 4.150 1.581 ( 0.000 0.975 -5.557) 5.642 1.613 ( 0.000 -0.842 1.223) 1.485 1.640 ( 0.000 1.450 -0.709) 1.614 1.650 ( 0.000 -1.650 3.368) 3.751 1.719 ( 0.000 2.725 2.281) 3.553 1.738 ( 0.000 -3.134 -0.053) 3.134 1.791 ( 0.000 0.046 0.403) 0.406 1.824 ( 0.000 -1.808 -0.587) 1.901 1.842 ( 0.000 -0.714 -0.655) 0.969 1.907 ( 0.000 1.502 2.212) 2.674 1.989 ( 0.000 4.777 -1.404) 4.979 2.039 ( 0.000 0.454 -1.447) 1.516 2.069 ( 0.000 -0.714 -1.110) 1.320 2.127 ( 0.000 2.351 0.436) 2.391 2.129 ( 0.000 1.325 -0.666) 1.483 2.159 ( 0.000 -0.607 1.706) 1.811 2.200 ( 0.000 -2.546 3.709) 4.499 2.225 ( 0.000 -1.998 -3.513) 4.041 2.320 ( 0.000 -5.904 -1.607) 6.119 2.500 ( 0.000 0.489 0.704) 0.857 2.525 ( 0.000 0.163 -0.409) 0.440 2.558 ( 0.000 1.348 0.602) 1.477 2.572 ( 0.000 -0.123 0.286) 0.311 2.749 ( 0.000 6.287 0.583) 6.314 2.778 ( 0.000 3.934 -0.698) 3.996 2.833 ( 0.000 6.321 0.101) 6.322 2.836 ( 0.000 5.581 -0.131) 5.582 4.980 ( 0.000 -2.765 -0.444) 2.800 4.994 ( 0.000 -2.982 -0.784) 3.083 5.021 ( 0.000 -2.749 0.009) 2.749 5.026 ( 0.000 -2.537 -0.160) 2.543 5.101 ( 0.000 -0.270 0.098) 0.287 5.104 ( 0.000 -0.061 -0.026) 0.066 5.113 ( 0.000 0.948 0.445) 1.047 5.130 ( 0.000 0.425 -0.027) 0.425 5.134 ( 0.000 -0.036 -0.048) 0.060 5.134 ( 0.000 -0.888 -0.349) 0.954 5.151 ( 0.000 0.912 0.592) 1.087 5.159 ( 0.000 0.451 0.270) 0.526 5.160 ( 0.000 0.912 -0.045) 0.913 5.172 ( 0.000 0.155 -0.447) 0.473 5.175 ( 0.000 1.032 0.480) 1.139 5.187 ( 0.000 0.643 -0.009) 0.643 5.302 ( 0.000 -1.974 0.095) 1.977 5.308 ( 0.000 -2.208 -0.116) 2.211 5.312 ( 0.000 -2.137 0.637) 2.230 5.340 ( 0.000 -2.363 -0.532) 2.423 13.629 ( 0.000 -0.332 1.099) 1.148 13.690 ( 0.000 -1.320 -1.238) 1.810 13.749 ( 0.000 -0.841 -0.360) 0.915 13.771 ( 0.000 -1.200 -1.002) 1.563 13.808 ( 0.000 -1.846 2.061) 2.767 13.832 ( 0.000 -0.345 1.109) 1.161 13.858 ( 0.000 -1.143 0.187) 1.158 13.881 ( 0.000 -1.791 -0.976) 2.040 14.059 ( 0.000 3.809 0.114) 3.811 14.077 ( 0.000 2.754 -0.678) 2.836 14.357 ( 0.000 0.108 0.484) 0.496 14.389 ( 0.000 0.319 -1.031) 1.079 14.409 ( 0.000 -0.839 0.158) 0.854 14.415 ( 0.000 -0.142 0.358) 0.385 14.421 ( 0.000 -1.350 -0.326) 1.389 14.434 ( 0.000 -0.724 -0.372) 0.814 ======================= Grid point 46 (20/36) ======================= q-point: ( 0.20 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 1.758 11.950 3.902) 12.693 0.690 ( 5.256 7.288 8.452) 12.336 0.755 ( 0.768 5.481 -0.983) 5.621 0.846 ( 1.157 4.233 -1.623) 4.679 0.890 ( 0.890 3.087 -3.032) 4.418 0.971 ( 0.425 1.822 -1.699) 2.527 1.055 ( -2.081 3.109 -2.161) 4.321 1.074 ( -0.435 4.702 -0.206) 4.727 1.104 ( 1.300 5.810 0.773) 6.003 1.148 ( -0.474 6.897 -1.006) 6.986 1.186 ( -3.287 6.139 0.278) 6.969 1.235 ( 0.758 -2.815 0.835) 3.032 1.266 ( -0.933 -0.987 0.819) 1.586 1.309 ( 1.340 -2.244 -0.981) 2.792 1.326 ( -1.880 5.302 -0.457) 5.644 1.356 ( -0.048 -3.675 -1.632) 4.021 1.386 ( 0.387 1.882 -0.285) 1.943 1.412 ( -1.781 -0.042 -0.311) 1.808 1.428 ( 0.033 1.068 1.549) 1.882 1.482 ( 1.082 0.569 1.096) 1.642 1.509 ( -1.599 0.878 -1.570) 2.407 1.580 ( 1.418 5.457 -2.066) 6.005 1.641 ( 0.216 -3.700 1.431) 3.973 1.670 ( 2.129 -1.339 -0.310) 2.534 1.684 ( 3.642 0.477 -0.396) 3.694 1.731 ( 1.354 2.121 1.711) 3.042 1.751 ( 1.078 0.649 -0.206) 1.275 1.798 ( 0.712 -1.997 1.930) 2.867 1.834 ( 0.590 -0.978 1.029) 1.537 1.849 ( 0.805 0.069 0.024) 0.808 1.907 ( -0.042 0.269 1.016) 1.052 1.978 ( -1.131 4.033 -1.795) 4.557 2.036 ( 0.033 0.627 -0.897) 1.095 2.064 ( -0.461 -0.036 -0.997) 1.099 2.125 ( -0.080 0.802 0.706) 1.071 2.138 ( 0.659 0.781 -0.005) 1.022 2.170 ( -1.241 -0.071 -0.131) 1.250 2.172 ( 1.030 0.192 0.099) 1.052 2.244 ( 0.509 -3.361 -0.170) 3.404 2.318 ( -0.628 -5.336 -0.661) 5.413 2.476 ( -1.847 0.565 0.791) 2.087 2.509 ( -1.524 -0.208 -0.553) 1.634 2.539 ( -1.720 0.584 0.367) 1.853 2.554 ( -1.512 -0.050 -0.190) 1.525 2.763 ( 1.329 6.445 0.613) 6.609 2.797 ( 1.500 4.622 -0.863) 4.935 2.832 ( -0.137 5.771 0.158) 5.775 2.841 ( 0.382 5.339 -0.148) 5.355 4.984 ( 0.389 -2.767 -0.301) 2.811 4.999 ( 0.454 -2.988 -0.755) 3.115 5.017 ( -0.341 -2.684 0.138) 2.709 5.027 ( -0.009 -2.785 -0.237) 2.795 5.103 ( 0.172 -0.090 0.000) 0.194 5.107 ( 0.275 0.122 -0.064) 0.308 5.113 ( -0.075 1.123 0.076) 1.128 5.127 ( -0.320 0.337 -0.345) 0.579 5.134 ( 0.377 -0.025 0.088) 0.388 5.142 ( 0.364 -0.496 0.043) 0.617 5.150 ( -0.215 0.965 0.378) 1.059 5.154 ( -0.144 0.513 0.227) 0.579 5.159 ( -0.121 0.337 0.141) 0.385 5.171 ( -0.144 0.720 -0.118) 0.744 5.176 ( 0.006 0.600 0.210) 0.636 5.183 ( -0.340 0.397 0.031) 0.523 5.291 ( -0.823 -2.413 0.114) 2.552 5.294 ( -0.862 -1.795 0.047) 1.991 5.313 ( -0.299 -2.430 0.321) 2.469 5.332 ( -0.758 -2.402 -0.427) 2.554 13.655 ( 2.219 -1.061 0.981) 2.648 13.699 ( 0.798 -1.319 -0.734) 1.707 13.757 ( 0.669 -0.736 -0.567) 1.145 13.766 ( -0.720 -1.489 0.065) 1.655 13.795 ( -0.388 -1.409 0.770) 1.652 13.837 ( -0.707 -0.840 0.379) 1.162 13.856 ( 0.618 -1.005 0.610) 1.328 13.886 ( 0.256 -1.430 -0.665) 1.597 14.083 ( 2.417 3.736 0.211) 4.454 14.107 ( 2.788 2.403 -0.777) 3.761 14.335 ( -2.463 0.722 0.131) 2.570 14.339 ( -4.237 1.318 -0.210) 4.442 14.409 ( 0.038 -0.677 0.146) 0.693 14.412 ( -0.082 -0.716 0.182) 0.743 14.423 ( 0.126 -1.019 -0.180) 1.042 14.434 ( -0.198 -1.031 -0.546) 1.183 ======================= Grid point 47 (21/36) ======================= q-point: ( 0.40 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 6.209 9.391 0.444) 11.267 0.755 ( -2.380 6.646 -1.490) 7.215 0.811 ( 5.882 4.337 4.968) 8.837 0.855 ( -1.129 4.088 -3.191) 5.307 0.868 ( 0.317 3.794 -2.021) 4.311 0.959 ( -4.956 0.888 1.935) 5.394 1.025 ( 0.242 3.325 -1.953) 3.864 1.046 ( -0.644 2.445 -1.221) 2.808 1.134 ( 2.881 4.993 0.169) 5.767 1.151 ( 0.145 4.260 0.263) 4.271 1.154 ( -0.395 3.575 -0.849) 3.696 1.208 ( -3.043 1.809 -1.827) 3.984 1.296 ( 0.443 -0.182 1.739) 1.804 1.327 ( 3.436 3.328 0.942) 4.876 1.337 ( 0.598 -1.712 -0.868) 2.010 1.342 ( -1.764 -0.380 -0.599) 1.901 1.352 ( -1.387 -0.896 -1.868) 2.493 1.382 ( -1.654 2.028 0.499) 2.664 1.428 ( 1.565 -0.263 -1.346) 2.081 1.471 ( -2.010 1.431 -2.350) 3.408 1.536 ( 3.297 3.145 3.756) 5.906 1.607 ( -3.045 2.855 2.860) 5.060 1.629 ( 2.967 2.854 -0.777) 4.189 1.686 ( -2.069 -0.048 -0.667) 2.174 1.728 ( 1.953 -1.414 1.998) 3.132 1.754 ( 0.164 0.085 1.747) 1.756 1.809 ( 3.680 0.423 0.674) 3.765 1.817 ( 0.973 0.226 0.244) 1.028 1.844 ( 0.459 -0.080 0.504) 0.686 1.866 ( 0.387 -1.686 1.412) 2.233 1.906 ( 0.327 0.162 -0.965) 1.032 1.941 ( -2.563 2.364 -2.049) 4.044 2.046 ( 0.866 0.430 -0.418) 1.053 2.058 ( -0.214 -0.133 -0.406) 0.478 2.129 ( 0.466 1.001 -0.302) 1.145 2.141 ( -0.684 1.032 -0.731) 1.438 2.165 ( 1.551 -0.215 0.870) 1.791 2.196 ( -0.235 0.592 1.554) 1.679 2.243 ( 0.663 -3.685 -1.438) 4.011 2.285 ( -2.500 -3.614 -0.548) 4.428 2.453 ( -0.012 -0.095 0.607) 0.615 2.474 ( -1.726 -0.470 -0.062) 1.790 2.511 ( -0.526 -0.082 -0.254) 0.590 2.523 ( -1.387 -0.233 -0.508) 1.495 2.793 ( 1.458 6.519 0.470) 6.696 2.814 ( -0.439 6.466 -0.182) 6.483 2.834 ( 0.726 4.336 -0.286) 4.406 2.845 ( -0.127 4.739 -0.418) 4.759 4.994 ( 0.579 -2.738 -0.042) 2.799 5.004 ( -0.307 -2.698 -0.111) 2.717 5.014 ( 0.403 -3.068 -0.309) 3.110 5.023 ( -0.365 -3.018 -0.351) 3.061 5.107 ( 0.219 0.363 -0.171) 0.457 5.111 ( -0.142 0.976 -0.163) 1.000 5.113 ( 0.262 0.545 -0.374) 0.712 5.119 ( -0.382 0.848 -0.529) 1.070 5.143 ( 0.369 0.160 0.376) 0.551 5.146 ( -0.105 0.207 0.527) 0.576 5.147 ( 0.301 -0.255 0.276) 0.481 5.153 ( -0.121 0.409 0.262) 0.500 5.159 ( 0.127 0.646 -0.015) 0.659 5.165 ( -0.425 0.926 0.080) 1.022 5.175 ( -0.046 0.286 0.065) 0.297 5.177 ( -0.230 -0.032 -0.034) 0.234 5.279 ( -0.289 -2.620 0.062) 2.637 5.280 ( -0.409 -2.281 0.040) 2.318 5.306 ( -0.072 -2.423 0.110) 2.426 5.315 ( -0.836 -2.437 -0.211) 2.585 13.697 ( 1.644 -1.480 0.866) 2.375 13.713 ( 0.227 -1.130 0.048) 1.153 13.751 ( -0.109 -1.840 1.194) 2.196 13.763 ( -0.517 -1.648 -0.381) 1.769 13.798 ( 0.750 -0.986 -0.047) 1.239 13.817 ( -1.011 -0.645 -0.365) 1.253 13.872 ( 0.877 -0.823 0.107) 1.207 13.886 ( -0.351 -0.964 -0.464) 1.126 14.150 ( 4.103 3.411 0.276) 5.343 14.178 ( 4.057 2.015 -0.876) 4.614 14.243 ( -4.779 2.609 0.347) 5.456 14.267 ( -4.207 1.014 -0.553) 4.363 14.410 ( 0.047 -0.707 0.076) 0.713 14.411 ( -0.048 -0.806 0.069) 0.811 14.427 ( 0.179 -0.989 -0.055) 1.006 14.430 ( -0.182 -1.045 -0.172) 1.074 ======================= Grid point 50 (22/36) ======================= q-point: ( 0.00 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 0.000 8.924 2.093) 9.166 0.789 ( 0.000 6.708 4.484) 8.068 0.856 ( 0.000 4.072 1.465) 4.327 0.894 ( 0.000 -1.602 1.132) 1.962 0.919 ( 0.000 4.747 -1.432) 4.958 1.004 ( 0.000 -2.611 -0.984) 2.790 1.065 ( 0.000 1.982 -2.951) 3.554 1.114 ( 0.000 -1.293 0.153) 1.302 1.150 ( 0.000 -0.002 0.535) 0.535 1.165 ( 0.000 -4.826 -3.639) 6.044 1.193 ( 0.000 -1.950 -1.477) 2.446 1.196 ( 0.000 -0.084 0.036) 0.092 1.308 ( 0.000 -1.970 1.684) 2.591 1.327 ( 0.000 -2.114 0.501) 2.172 1.362 ( 0.000 2.483 -0.489) 2.530 1.363 ( 0.000 0.217 0.117) 0.247 1.394 ( 0.000 0.052 1.347) 1.348 1.413 ( 0.000 -0.636 1.020) 1.202 1.461 ( 0.000 1.936 2.593) 3.236 1.495 ( 0.000 9.156 -0.304) 9.161 1.505 ( 0.000 -3.018 -2.383) 3.845 1.612 ( 0.000 2.911 3.808) 4.794 1.635 ( 0.000 1.130 -1.236) 1.675 1.663 ( 0.000 -2.749 0.671) 2.830 1.695 ( 0.000 2.186 0.159) 2.192 1.754 ( 0.000 -4.745 -0.273) 4.753 1.791 ( 0.000 8.551 -2.744) 8.981 1.797 ( 0.000 3.361 -0.152) 3.364 1.814 ( 0.000 0.878 -2.338) 2.497 1.825 ( 0.000 -0.439 -1.807) 1.860 1.900 ( 0.000 -0.333 1.660) 1.693 2.020 ( 0.000 -4.105 -2.885) 5.018 2.040 ( 0.000 -1.572 0.135) 1.578 2.040 ( 0.000 -0.445 1.050) 1.141 2.148 ( 0.000 0.869 -0.894) 1.247 2.157 ( 0.000 0.753 -0.675) 1.011 2.161 ( 0.000 1.084 0.460) 1.178 2.178 ( 0.000 -1.799 -0.122) 1.803 2.191 ( 0.000 0.598 1.655) 1.759 2.220 ( 0.000 -2.797 -0.208) 2.804 2.520 ( 0.000 1.386 0.457) 1.460 2.533 ( 0.000 0.692 -0.011) 0.692 2.552 ( 0.000 -1.325 0.366) 1.375 2.555 ( 0.000 -1.182 0.340) 1.230 2.848 ( 0.000 2.884 0.174) 2.889 2.851 ( 0.000 2.442 0.050) 2.443 2.933 ( 0.000 3.062 -0.034) 3.062 2.935 ( 0.000 2.944 -0.099) 2.945 4.932 ( 0.000 -1.435 -0.588) 1.551 4.938 ( 0.000 -1.988 -0.740) 2.121 4.972 ( 0.000 -1.556 0.052) 1.557 4.975 ( 0.000 -1.828 -0.075) 1.829 5.100 ( 0.000 0.217 0.007) 0.217 5.103 ( 0.000 0.139 -0.096) 0.169 5.113 ( 0.000 -0.831 0.046) 0.832 5.115 ( 0.000 -0.618 0.001) 0.618 5.137 ( 0.000 0.261 -0.223) 0.343 5.137 ( 0.000 0.319 -0.029) 0.320 5.165 ( 0.000 0.304 0.382) 0.488 5.165 ( 0.000 0.379 0.757) 0.846 5.181 ( 0.000 0.613 -0.235) 0.656 5.181 ( 0.000 0.402 -0.002) 0.402 5.194 ( 0.000 0.682 0.077) 0.686 5.198 ( 0.000 0.275 -0.090) 0.290 5.270 ( 0.000 -0.734 0.109) 0.742 5.275 ( 0.000 -1.054 -0.051) 1.055 5.294 ( 0.000 -0.053 0.391) 0.395 5.305 ( 0.000 -1.145 -0.063) 1.147 13.633 ( 0.000 0.816 0.560) 0.990 13.659 ( 0.000 -1.612 -0.449) 1.673 13.742 ( 0.000 0.117 -0.566) 0.578 13.751 ( 0.000 -0.748 -0.931) 1.194 13.789 ( 0.000 0.166 1.503) 1.512 13.810 ( 0.000 -1.536 1.258) 1.985 13.835 ( 0.000 -0.647 0.109) 0.656 13.843 ( 0.000 -1.431 -0.779) 1.629 14.120 ( 0.000 1.894 0.038) 1.894 14.125 ( 0.000 1.389 -0.185) 1.402 14.371 ( 0.000 1.034 0.351) 1.092 14.389 ( 0.000 -0.501 -0.692) 0.854 14.396 ( 0.000 -0.403 0.238) 0.468 14.400 ( 0.000 -0.691 -0.308) 0.757 14.415 ( 0.000 0.237 -0.003) 0.237 14.423 ( 0.000 -0.464 -0.134) 0.483 ======================= Grid point 51 (23/36) ======================= q-point: ( 0.20 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 0.830 8.673 1.814) 8.900 0.831 ( 2.854 5.583 3.718) 7.290 0.856 ( 0.576 3.602 0.693) 3.713 0.909 ( 0.553 0.714 -1.140) 1.455 0.929 ( 0.843 1.593 0.065) 1.804 0.989 ( -0.581 -1.356 0.266) 1.499 1.073 ( 0.035 0.159 0.189) 0.250 1.119 ( -0.750 0.133 -2.700) 2.805 1.126 ( 0.640 -1.566 -0.196) 1.703 1.166 ( -0.663 3.079 -0.061) 3.150 1.184 ( 0.257 -4.004 -2.045) 4.504 1.235 ( 1.441 -0.716 -2.219) 2.741 1.275 ( -2.576 0.305 0.154) 2.598 1.306 ( -1.000 -0.106 -0.432) 1.095 1.341 ( -2.010 -2.511 1.682) 3.630 1.346 ( -3.087 -1.317 1.066) 3.521 1.409 ( 0.447 -0.183 0.274) 0.555 1.418 ( 2.346 0.846 0.181) 2.500 1.483 ( 1.385 0.397 0.362) 1.485 1.496 ( -0.232 -0.049 -2.396) 2.407 1.545 ( 3.975 8.536 0.622) 9.437 1.617 ( 0.903 2.280 1.755) 3.016 1.650 ( 0.580 0.005 1.070) 1.217 1.680 ( 1.483 -0.383 1.147) 1.913 1.709 ( 1.137 1.611 0.257) 1.988 1.759 ( 0.843 -2.813 -0.825) 3.050 1.784 ( 0.119 3.489 -1.273) 3.716 1.802 ( 0.740 2.265 -0.802) 2.514 1.830 ( 0.746 1.719 0.121) 1.878 1.840 ( 1.057 -0.016 -0.531) 1.183 1.893 ( -0.510 -0.441 0.778) 1.029 1.978 ( -2.763 -4.281 -2.181) 5.542 2.047 ( 1.031 0.864 0.382) 1.398 2.071 ( 1.391 -0.982 -0.567) 1.794 2.128 ( -1.194 0.912 0.313) 1.534 2.153 ( -0.553 -0.091 -0.421) 0.701 2.172 ( 0.414 -0.055 0.011) 0.417 2.176 ( 0.529 -0.220 -0.707) 0.910 2.205 ( 0.769 0.312 0.928) 1.245 2.231 ( 0.620 -2.445 -0.146) 2.527 2.495 ( -2.109 1.371 0.600) 2.586 2.514 ( -1.772 0.735 -0.114) 1.922 2.526 ( -2.111 -1.465 0.344) 2.592 2.536 ( -1.633 -1.303 0.032) 2.089 2.864 ( 1.525 3.107 0.211) 3.468 2.872 ( 1.742 2.234 -0.096) 2.834 2.931 ( -0.267 3.045 -0.001) 3.057 2.933 ( -0.113 2.835 -0.085) 2.839 4.936 ( 0.399 -1.415 -0.475) 1.545 4.942 ( 0.445 -2.016 -0.673) 2.172 4.968 ( -0.332 -1.496 0.058) 1.533 4.973 ( -0.218 -1.934 -0.125) 1.950 5.103 ( 0.317 0.216 0.004) 0.384 5.108 ( 0.358 0.049 -0.118) 0.380 5.116 ( 0.304 -0.559 0.112) 0.646 5.120 ( 0.444 -0.664 0.008) 0.798 5.137 ( 0.017 0.302 -0.079) 0.313 5.138 ( 0.024 0.270 -0.247) 0.367 5.164 ( -0.116 0.361 0.284) 0.473 5.165 ( -0.083 0.354 0.559) 0.667 5.175 ( -0.373 0.790 -0.271) 0.915 5.181 ( -0.109 0.197 -0.170) 0.282 5.191 ( -0.271 0.506 0.197) 0.607 5.193 ( -0.460 0.293 0.085) 0.551 5.261 ( -0.743 -0.495 0.205) 0.916 5.268 ( -0.588 -1.013 -0.129) 1.178 5.284 ( -0.893 -0.252 0.450) 1.031 5.295 ( -0.887 -1.255 -0.049) 1.538 13.650 ( 1.505 0.480 0.805) 1.773 13.671 ( 1.068 -1.410 0.037) 1.769 13.743 ( -0.361 -0.305 -0.391) 0.613 13.748 ( -0.355 -0.639 -0.668) 0.990 13.785 ( 0.059 0.738 1.016) 1.257 13.815 ( 0.332 -1.700 0.859) 1.933 13.831 ( -0.156 -0.410 -0.372) 0.576 13.848 ( 0.290 -1.765 -0.627) 1.895 14.143 ( 2.279 1.924 -0.002) 2.982 14.150 ( 2.427 1.250 -0.282) 2.744 14.352 ( -2.101 1.061 -0.115) 2.357 14.362 ( -2.819 0.416 -0.725) 2.940 14.397 ( 0.041 -0.403 0.111) 0.420 14.399 ( 0.038 -0.436 0.026) 0.439 14.409 ( -0.200 -0.248 0.299) 0.437 14.417 ( -0.426 -0.767 0.084) 0.881 ======================= Grid point 52 (24/36) ======================= q-point: ( 0.40 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 2.875 6.353 0.221) 6.977 0.864 ( 0.372 2.737 -0.952) 2.922 0.888 ( 0.159 1.901 -0.293) 1.930 0.906 ( -0.891 0.356 -1.390) 1.689 0.936 ( 2.436 4.757 3.284) 6.273 0.993 ( -1.249 3.986 2.705) 4.977 1.071 ( 1.605 -4.985 2.489) 5.798 1.121 ( -1.226 -0.234 -0.458) 1.330 1.128 ( 0.070 0.323 -1.153) 1.199 1.143 ( -1.224 4.741 -1.995) 5.287 1.197 ( 1.262 -0.696 -2.999) 3.327 1.224 ( -1.358 3.870 -0.651) 4.153 1.262 ( 0.014 -4.676 -1.865) 5.034 1.273 ( -1.314 -2.025 -0.124) 2.417 1.289 ( -0.621 -2.776 -0.878) 2.977 1.317 ( -1.845 -4.306 -0.312) 4.695 1.419 ( 1.471 3.706 0.441) 4.012 1.455 ( -0.477 2.680 -1.044) 2.915 1.473 ( 0.440 1.368 -0.054) 1.438 1.499 ( -0.998 -0.468 -0.901) 1.424 1.635 ( 3.686 7.091 1.869) 8.207 1.646 ( 1.799 2.505 1.464) 3.414 1.685 ( 3.126 -1.507 0.616) 3.524 1.704 ( 0.971 2.333 1.138) 2.772 1.713 ( -0.949 1.191 0.223) 1.539 1.768 ( -2.693 1.361 0.928) 3.157 1.788 ( 1.976 -3.356 -0.720) 3.960 1.825 ( -0.538 -1.907 0.101) 1.984 1.841 ( 1.130 2.004 0.945) 2.487 1.852 ( 0.766 1.544 0.956) 1.971 1.893 ( 0.560 -1.334 -0.463) 1.519 1.924 ( -2.430 -3.236 -1.835) 4.444 2.070 ( 1.187 1.816 -0.056) 2.170 2.087 ( -0.157 1.901 -0.710) 2.036 2.117 ( 0.460 -1.744 0.850) 1.994 2.136 ( -1.061 -1.608 0.208) 1.937 2.183 ( 0.878 1.276 -0.249) 1.569 2.197 ( 0.787 -0.300 -0.797) 1.160 2.208 ( 0.005 0.431 0.029) 0.432 2.230 ( -0.890 -1.730 -0.412) 1.988 2.463 ( -0.579 1.052 0.440) 1.278 2.476 ( -1.647 0.749 -0.033) 1.809 2.492 ( -0.803 -1.523 0.091) 1.725 2.502 ( -1.516 -1.483 -0.181) 2.129 2.897 ( 1.509 3.227 0.183) 3.567 2.906 ( 1.458 2.234 -0.196) 2.675 2.920 ( -0.848 3.148 0.114) 3.263 2.927 ( -0.627 2.469 -0.146) 2.551 4.947 ( 0.609 -1.383 -0.232) 1.529 4.953 ( 0.541 -1.950 -0.472) 2.077 4.959 ( -0.473 -1.549 -0.029) 1.620 4.966 ( -0.495 -2.071 -0.263) 2.146 5.111 ( 0.499 0.222 0.015) 0.546 5.116 ( 0.451 -0.061 -0.066) 0.460 5.119 ( -0.133 0.020 0.105) 0.171 5.124 ( -0.210 -0.321 0.075) 0.391 5.141 ( 0.473 0.164 -0.360) 0.617 5.144 ( 0.660 -0.017 -0.212) 0.693 5.155 ( -0.745 0.375 -0.102) 0.840 5.158 ( -0.621 0.072 -0.131) 0.639 5.174 ( 0.308 0.669 0.077) 0.740 5.180 ( 0.055 0.215 -0.090) 0.239 5.183 ( -0.381 0.483 0.356) 0.711 5.186 ( -0.319 0.304 0.302) 0.534 5.250 ( -0.102 -0.216 0.293) 0.378 5.257 ( -0.524 -0.209 0.018) 0.564 5.268 ( -0.364 -1.259 0.331) 1.352 5.275 ( -0.928 -1.442 0.013) 1.715 13.684 ( 1.749 0.154 1.102) 2.073 13.697 ( 1.355 -0.781 0.592) 1.672 13.722 ( -1.306 -0.552 0.985) 1.727 13.732 ( -1.320 -1.283 0.307) 1.866 13.799 ( 1.072 1.015 -0.474) 1.551 13.816 ( -0.459 0.589 -0.680) 1.010 13.836 ( 0.685 -2.156 -0.528) 2.323 13.848 ( -0.319 -2.146 -0.798) 2.311 14.205 ( 3.771 1.869 -0.089) 4.210 14.214 ( 3.815 1.004 -0.440) 3.970 14.286 ( -4.133 1.479 -0.304) 4.401 14.293 ( -3.895 0.842 -0.532) 4.021 14.399 ( 0.119 -0.192 0.119) 0.255 14.400 ( 0.003 -0.114 0.160) 0.197 14.408 ( 0.063 -0.805 0.366) 0.887 14.411 ( -0.213 -0.863 0.343) 0.953 ======================= Grid point 70 (25/36) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 0.000 0.000 -10.357) 10.357 0.431 ( 0.000 0.000 10.357) 10.357 0.520 ( 0.000 0.000 -10.756) 10.756 0.520 ( 0.000 0.000 10.756) 10.756 0.790 ( 0.000 0.000 -4.289) 4.289 0.790 ( 0.000 0.000 4.289) 4.289 0.894 ( 0.000 0.000 -18.551) 18.551 0.894 ( 0.000 0.000 18.551) 18.551 0.927 ( 0.000 0.000 -1.147) 1.147 0.927 ( 0.000 0.000 1.147) 1.147 1.171 ( 0.000 0.000 -1.049) 1.049 1.171 ( 0.000 0.000 1.049) 1.049 1.303 ( 0.000 0.000 -1.193) 1.193 1.303 ( 0.000 0.000 1.193) 1.193 1.324 ( 0.000 0.000 -0.310) 0.310 1.324 ( 0.000 0.000 0.310) 0.310 1.351 ( 0.000 0.000 -0.025) 0.025 1.351 ( 0.000 0.000 0.025) 0.025 1.447 ( 0.000 0.000 -3.155) 3.155 1.447 ( 0.000 0.000 3.155) 3.155 1.503 ( 0.000 0.000 -0.203) 0.203 1.503 ( 0.000 0.000 0.203) 0.203 1.668 ( 0.000 0.000 -1.801) 1.801 1.668 ( 0.000 0.000 1.801) 1.801 1.727 ( 0.000 0.000 -0.573) 0.573 1.727 ( 0.000 0.000 0.573) 0.573 1.769 ( 0.000 0.000 -0.642) 0.642 1.769 ( 0.000 0.000 0.642) 0.642 1.813 ( 0.000 0.000 -4.011) 4.011 1.813 ( 0.000 0.000 4.011) 4.011 2.039 ( 0.000 0.000 -3.070) 3.070 2.039 ( 0.000 0.000 3.070) 3.070 2.061 ( 0.000 0.000 -1.837) 1.837 2.061 ( 0.000 0.000 1.837) 1.837 2.075 ( 0.000 0.000 -0.646) 0.646 2.075 ( 0.000 0.000 0.646) 0.646 2.121 ( 0.000 0.000 -1.133) 1.133 2.121 ( 0.000 0.000 1.133) 1.133 2.436 ( 0.000 0.000 -0.611) 0.611 2.436 ( 0.000 0.000 0.611) 0.611 2.482 ( 0.000 0.000 -7.106) 7.106 2.482 ( 0.000 0.000 7.106) 7.106 2.518 ( 0.000 0.000 -0.849) 0.849 2.518 ( 0.000 0.000 0.849) 0.849 2.562 ( 0.000 0.000 -2.246) 2.246 2.562 ( 0.000 0.000 2.246) 2.246 2.750 ( 0.000 0.000 -0.226) 0.226 2.750 ( 0.000 0.000 0.226) 0.226 5.046 ( 0.000 0.000 -0.292) 0.292 5.046 ( 0.000 0.000 0.292) 0.292 5.055 ( 0.000 0.000 -0.087) 0.087 5.055 ( 0.000 0.000 0.087) 0.087 5.092 ( 0.000 0.000 -0.482) 0.482 5.092 ( 0.000 0.000 0.482) 0.482 5.117 ( 0.000 0.000 -0.202) 0.202 5.117 ( 0.000 0.000 0.202) 0.202 5.126 ( 0.000 0.000 -0.892) 0.892 5.126 ( 0.000 0.000 0.892) 0.892 5.137 ( 0.000 0.000 -0.173) 0.173 5.137 ( 0.000 0.000 0.173) 0.173 5.158 ( 0.000 0.000 -0.498) 0.498 5.158 ( 0.000 0.000 0.498) 0.498 5.192 ( 0.000 0.000 -0.253) 0.253 5.192 ( 0.000 0.000 0.253) 0.253 5.371 ( 0.000 0.000 -0.439) 0.439 5.371 ( 0.000 0.000 0.439) 0.439 5.407 ( 0.000 0.000 -0.467) 0.467 5.407 ( 0.000 0.000 0.467) 0.467 13.689 ( 0.000 0.000 -2.081) 2.081 13.689 ( 0.000 0.000 2.081) 2.081 13.799 ( 0.000 0.000 -1.025) 1.025 13.799 ( 0.000 0.000 1.025) 1.025 13.803 ( 0.000 0.000 -0.457) 0.457 13.803 ( 0.000 0.000 0.457) 0.457 13.869 ( 0.000 0.000 -0.052) 0.052 13.869 ( 0.000 0.000 0.052) 0.052 13.988 ( 0.000 0.000 -3.302) 3.302 13.988 ( 0.000 0.000 3.302) 3.302 14.376 ( 0.000 0.000 -0.170) 0.170 14.376 ( 0.000 0.000 0.170) 0.170 14.430 ( 0.000 0.000 -0.764) 0.764 14.430 ( 0.000 0.000 0.764) 0.764 14.479 ( 0.000 0.000 -0.118) 0.118 14.479 ( 0.000 0.000 0.118) 0.118 ======================= Grid point 72 (26/36) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( -1.098 0.000 -11.188) 11.242 0.486 ( -1.098 0.000 11.188) 11.242 0.492 ( 5.678 0.000 -8.378) 10.121 0.492 ( 5.678 0.000 8.378) 10.121 0.791 ( -0.853 0.000 -3.821) 3.915 0.791 ( -0.853 0.000 3.821) 3.915 0.887 ( -3.923 0.000 -0.263) 3.932 0.887 ( -3.923 0.000 0.263) 3.932 0.980 ( 6.771 0.000 -13.539) 15.137 0.980 ( 6.771 0.000 13.539) 15.137 1.131 ( -2.361 0.000 -1.861) 3.006 1.131 ( -2.361 0.000 1.861) 3.006 1.306 ( 0.311 0.000 -1.004) 1.051 1.306 ( 0.311 0.000 1.004) 1.051 1.338 ( 1.069 0.000 -2.122) 2.376 1.338 ( 1.069 0.000 2.122) 2.376 1.354 ( 0.188 0.000 -0.222) 0.291 1.354 ( 0.188 0.000 0.222) 0.291 1.426 ( -1.232 0.000 -2.648) 2.920 1.426 ( -1.232 0.000 2.648) 2.920 1.491 ( -0.381 0.000 -2.275) 2.307 1.491 ( -0.381 0.000 2.275) 2.307 1.724 ( -0.271 0.000 -0.556) 0.618 1.724 ( -0.271 0.000 0.556) 0.618 1.737 ( 4.302 0.000 -2.564) 5.008 1.737 ( 4.302 0.000 2.564) 5.008 1.768 ( -0.036 0.000 -0.553) 0.554 1.768 ( -0.036 0.000 0.553) 0.554 1.803 ( -1.327 0.000 -3.634) 3.869 1.803 ( -1.327 0.000 3.634) 3.869 2.002 ( -2.092 0.000 -4.210) 4.701 2.002 ( -2.092 0.000 4.210) 4.701 2.068 ( 0.674 0.000 -1.885) 2.002 2.068 ( 0.674 0.000 1.885) 2.002 2.108 ( 2.619 0.000 -0.618) 2.691 2.108 ( 2.619 0.000 0.618) 2.691 2.116 ( -0.476 0.000 -1.166) 1.259 2.116 ( -0.476 0.000 1.166) 1.259 2.442 ( 0.600 0.000 -0.691) 0.915 2.442 ( 0.600 0.000 0.691) 0.915 2.444 ( -3.513 0.000 -4.776) 5.929 2.444 ( -3.513 0.000 4.776) 5.929 2.514 ( -0.406 0.000 -0.607) 0.730 2.514 ( -0.406 0.000 0.607) 0.730 2.579 ( 1.332 0.000 -2.525) 2.854 2.579 ( 1.332 0.000 2.525) 2.854 2.751 ( -0.011 0.000 -0.851) 0.851 2.751 ( -0.011 0.000 0.851) 0.851 5.051 ( 0.462 0.000 -0.433) 0.633 5.051 ( 0.462 0.000 0.433) 0.633 5.056 ( 0.078 0.000 -0.102) 0.128 5.056 ( 0.078 0.000 0.102) 0.128 5.092 ( -0.034 0.000 -0.422) 0.423 5.092 ( -0.034 0.000 0.422) 0.423 5.110 ( -1.160 0.000 -1.048) 1.563 5.110 ( -1.160 0.000 1.048) 1.563 5.118 ( 0.098 0.000 -0.184) 0.209 5.118 ( 0.098 0.000 0.184) 0.209 5.135 ( -0.135 0.000 -0.151) 0.202 5.135 ( -0.135 0.000 0.151) 0.202 5.160 ( 0.220 0.000 -0.448) 0.499 5.160 ( 0.220 0.000 0.448) 0.499 5.198 ( 0.272 0.000 -0.338) 0.434 5.198 ( 0.272 0.000 0.338) 0.434 5.366 ( -0.280 0.000 -0.338) 0.439 5.366 ( -0.280 0.000 0.338) 0.439 5.401 ( -0.586 0.000 -0.345) 0.679 5.401 ( -0.586 0.000 0.345) 0.679 13.725 ( 2.615 0.000 -0.255) 2.627 13.725 ( 2.615 0.000 0.255) 2.627 13.807 ( 0.749 0.000 -0.871) 1.149 13.807 ( 0.749 0.000 0.871) 1.149 13.809 ( 0.588 0.000 -0.427) 0.727 13.809 ( 0.588 0.000 0.427) 0.727 13.862 ( -0.586 0.000 -0.128) 0.600 13.862 ( -0.586 0.000 0.128) 0.600 14.010 ( 2.218 0.000 -2.903) 3.653 14.010 ( 2.218 0.000 2.903) 3.653 14.336 ( -3.918 0.000 -1.418) 4.167 14.336 ( -3.918 0.000 1.418) 4.167 14.430 ( 0.062 0.000 -0.375) 0.380 14.430 ( 0.062 0.000 0.375) 0.380 14.464 ( -0.910 0.000 -0.765) 1.188 14.464 ( -0.910 0.000 0.765) 1.188 ======================= Grid point 74 (27/36) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 2.623 0.000 -5.576) 6.162 0.513 ( 2.623 0.000 5.576) 6.162 0.629 ( 7.435 0.000 -4.872) 8.889 0.629 ( 7.435 0.000 4.872) 8.889 0.745 ( -2.878 0.000 -2.345) 3.713 0.745 ( -2.878 0.000 2.345) 3.713 0.780 ( -6.531 0.000 -1.887) 6.798 0.780 ( -6.531 0.000 1.887) 6.798 1.089 ( 3.118 0.000 -4.324) 5.330 1.089 ( 3.118 0.000 4.324) 5.330 1.113 ( 0.141 0.000 -0.612) 0.628 1.113 ( 0.141 0.000 0.612) 0.628 1.314 ( 0.325 0.000 -0.406) 0.520 1.314 ( 0.325 0.000 0.406) 0.520 1.356 ( -0.019 0.000 -0.119) 0.120 1.356 ( -0.019 0.000 0.119) 0.120 1.358 ( 0.716 0.000 -2.171) 2.287 1.358 ( 0.716 0.000 2.171) 2.287 1.403 ( -0.978 0.000 -0.938) 1.355 1.403 ( -0.978 0.000 0.938) 1.355 1.535 ( 5.157 0.000 -3.091) 6.013 1.535 ( 5.157 0.000 3.091) 6.013 1.678 ( -7.071 0.000 -5.248) 8.805 1.678 ( -7.071 0.000 5.248) 8.805 1.719 ( -0.167 0.000 -0.247) 0.298 1.719 ( -0.167 0.000 0.247) 0.298 1.768 ( -0.020 0.000 -0.224) 0.225 1.768 ( -0.020 0.000 0.224) 0.225 1.856 ( 3.447 0.000 -0.947) 3.575 1.856 ( 3.447 0.000 0.947) 3.575 1.972 ( -1.210 0.000 -2.881) 3.124 1.972 ( -1.210 0.000 2.881) 3.124 2.085 ( 0.917 0.000 -1.756) 1.981 2.085 ( 0.917 0.000 1.756) 1.981 2.103 ( -0.802 0.000 -1.395) 1.610 2.103 ( -0.802 0.000 1.395) 1.610 2.173 ( 3.274 0.000 -0.455) 3.305 2.173 ( 3.274 0.000 0.455) 3.305 2.361 ( -3.866 0.000 -1.752) 4.245 2.361 ( -3.866 0.000 1.752) 4.245 2.455 ( 0.524 0.000 -0.446) 0.688 2.455 ( 0.524 0.000 0.446) 0.688 2.505 ( -0.403 0.000 -0.211) 0.454 2.505 ( -0.403 0.000 0.211) 0.454 2.602 ( 0.730 0.000 -1.244) 1.442 2.602 ( 0.730 0.000 1.244) 1.442 2.749 ( -0.109 0.000 -0.457) 0.470 2.749 ( -0.109 0.000 0.457) 0.470 5.057 ( 0.051 0.000 -0.058) 0.077 5.057 ( 0.051 0.000 0.058) 0.077 5.063 ( 0.544 0.000 -0.479) 0.725 5.063 ( 0.544 0.000 0.479) 0.725 5.090 ( -0.722 0.000 -0.725) 1.023 5.090 ( -0.722 0.000 0.725) 1.023 5.091 ( -0.023 0.000 -0.181) 0.183 5.091 ( -0.023 0.000 0.181) 0.183 5.120 ( 0.089 0.000 -0.095) 0.130 5.120 ( 0.089 0.000 0.095) 0.130 5.132 ( -0.112 0.000 -0.074) 0.135 5.132 ( -0.112 0.000 0.074) 0.135 5.164 ( 0.117 0.000 -0.244) 0.271 5.164 ( 0.117 0.000 0.244) 0.271 5.199 ( -0.042 0.000 -0.247) 0.250 5.199 ( -0.042 0.000 0.247) 0.250 5.366 ( 0.290 0.000 -0.301) 0.418 5.366 ( 0.290 0.000 0.301) 0.418 5.386 ( -0.774 0.000 -0.280) 0.824 5.386 ( -0.774 0.000 0.280) 0.824 13.763 ( 0.986 0.000 -0.524) 1.116 13.763 ( 0.986 0.000 0.524) 1.116 13.820 ( 0.389 0.000 -0.379) 0.543 13.820 ( 0.389 0.000 0.379) 0.543 13.825 ( 0.856 0.000 -0.320) 0.914 13.825 ( 0.856 0.000 0.320) 0.914 13.847 ( -0.855 0.000 -0.213) 0.881 13.847 ( -0.855 0.000 0.213) 0.881 14.067 ( 2.773 0.000 -1.785) 3.298 14.067 ( 2.773 0.000 1.785) 3.298 14.249 ( -3.634 0.000 -1.824) 4.066 14.249 ( -3.634 0.000 1.824) 4.066 14.432 ( 0.095 0.000 -0.123) 0.155 14.432 ( 0.095 0.000 0.123) 0.155 14.453 ( -0.257 0.000 -0.298) 0.393 14.453 ( -0.257 0.000 0.298) 0.393 ======================= Grid point 80 (28/36) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 0.000 4.188 -9.246) 10.150 0.560 ( 0.000 4.188 9.246) 10.150 0.629 ( 0.000 13.628 -6.858) 15.256 0.629 ( 0.000 13.628 6.858) 15.256 0.799 ( 0.000 1.474 -3.443) 3.745 0.799 ( 0.000 1.474 3.443) 3.745 0.923 ( 0.000 4.857 -15.213) 15.970 0.923 ( 0.000 4.857 15.213) 15.970 1.051 ( 0.000 9.905 -0.034) 9.905 1.051 ( 0.000 9.905 0.034) 9.905 1.129 ( 0.000 -2.588 -1.967) 3.251 1.129 ( 0.000 -2.588 1.967) 3.251 1.296 ( 0.000 -0.973 -1.192) 1.538 1.296 ( 0.000 -0.973 1.192) 1.538 1.373 ( 0.000 3.327 -0.639) 3.388 1.373 ( 0.000 3.327 0.639) 3.388 1.400 ( 0.000 1.814 -1.354) 2.264 1.400 ( 0.000 1.814 1.354) 2.264 1.443 ( 0.000 -3.475 -0.835) 3.574 1.443 ( 0.000 -3.475 0.835) 3.574 1.458 ( 0.000 1.913 -3.306) 3.820 1.458 ( 0.000 1.913 3.306) 3.820 1.638 ( 0.000 -1.539 -0.362) 1.581 1.638 ( 0.000 -1.539 0.362) 1.581 1.771 ( 0.000 -2.399 -2.529) 3.486 1.771 ( 0.000 -2.399 2.529) 3.486 1.781 ( 0.000 -0.071 -1.308) 1.310 1.781 ( 0.000 -0.071 1.308) 1.310 1.823 ( 0.000 6.081 -1.003) 6.163 1.823 ( 0.000 6.081 1.003) 6.163 1.944 ( 0.000 -6.943 -2.202) 7.284 1.944 ( 0.000 -6.943 2.202) 7.284 2.039 ( 0.000 0.005 -2.403) 2.403 2.039 ( 0.000 0.005 2.403) 2.403 2.093 ( 0.000 1.796 -0.564) 1.883 2.093 ( 0.000 1.796 0.564) 1.883 2.177 ( 0.000 1.499 -1.238) 1.944 2.177 ( 0.000 1.499 1.238) 1.944 2.370 ( 0.000 -4.909 -3.439) 5.994 2.370 ( 0.000 -4.909 3.439) 5.994 2.512 ( 0.000 0.092 -0.765) 0.771 2.512 ( 0.000 0.092 0.765) 0.771 2.523 ( 0.000 3.322 -2.313) 4.048 2.523 ( 0.000 3.322 2.313) 4.048 2.646 ( 0.000 5.964 -1.508) 6.152 2.646 ( 0.000 5.964 1.508) 6.152 2.759 ( 0.000 1.391 -0.053) 1.392 2.759 ( 0.000 1.391 0.053) 1.392 5.028 ( 0.000 -1.703 -0.429) 1.757 5.028 ( 0.000 -1.703 0.429) 1.757 5.056 ( 0.000 -0.498 -0.104) 0.509 5.056 ( 0.000 -0.498 0.104) 0.509 5.101 ( 0.000 0.602 -0.340) 0.692 5.101 ( 0.000 0.602 0.340) 0.692 5.116 ( 0.000 -0.011 -0.888) 0.888 5.116 ( 0.000 -0.011 0.888) 0.888 5.127 ( 0.000 0.216 -0.058) 0.224 5.127 ( 0.000 0.216 0.058) 0.224 5.142 ( 0.000 0.592 -0.206) 0.627 5.142 ( 0.000 0.592 0.206) 0.627 5.160 ( 0.000 0.344 -0.448) 0.565 5.160 ( 0.000 0.344 0.448) 0.565 5.184 ( 0.000 -0.660 -0.367) 0.755 5.184 ( 0.000 -0.660 0.367) 0.755 5.348 ( 0.000 -1.990 -0.382) 2.026 5.348 ( 0.000 -1.990 0.382) 2.026 5.378 ( 0.000 -2.508 -0.611) 2.582 5.378 ( 0.000 -2.508 0.611) 2.582 13.678 ( 0.000 -0.959 -2.100) 2.309 13.678 ( 0.000 -0.959 2.100) 2.309 13.777 ( 0.000 -1.269 -0.868) 1.538 13.777 ( 0.000 -1.269 0.868) 1.538 13.836 ( 0.000 1.748 -0.737) 1.897 13.836 ( 0.000 1.748 0.737) 1.897 13.880 ( 0.000 0.002 -0.768) 0.768 13.880 ( 0.000 0.002 0.768) 0.768 14.002 ( 0.000 1.958 -1.996) 2.796 14.002 ( 0.000 1.958 1.996) 2.796 14.372 ( 0.000 -0.290 -0.415) 0.506 14.372 ( 0.000 -0.290 0.415) 0.506 14.428 ( 0.000 -0.193 -0.637) 0.666 14.428 ( 0.000 -0.193 0.637) 0.666 14.452 ( 0.000 -2.117 -0.585) 2.197 14.452 ( 0.000 -2.117 0.585) 2.197 ======================= Grid point 82 (29/36) ======================= q-point: ( 0.20 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( -0.847 5.133 -9.844) 11.134 0.532 ( -0.847 5.133 9.844) 11.134 0.672 ( 3.978 12.461 -5.817) 14.316 0.672 ( 3.978 12.461 5.817) 14.316 0.797 ( -0.847 1.699 -3.859) 4.301 0.797 ( -0.847 1.699 3.859) 4.301 0.986 ( 2.627 4.624 -6.612) 8.485 0.986 ( 2.627 4.624 6.612) 8.485 1.025 ( -0.469 8.386 -4.823) 9.685 1.025 ( -0.469 8.386 4.823) 9.685 1.100 ( -1.967 -1.814 -2.634) 3.755 1.100 ( -1.967 -1.814 2.634) 3.755 1.302 ( 0.990 -0.610 -1.467) 1.872 1.302 ( 0.990 -0.610 1.467) 1.872 1.359 ( -1.072 1.325 -0.532) 1.785 1.359 ( -1.072 1.325 0.532) 1.785 1.393 ( -0.852 0.272 -1.008) 1.347 1.393 ( -0.852 0.272 1.008) 1.347 1.430 ( -0.677 0.528 -2.744) 2.876 1.430 ( -0.677 0.528 2.744) 2.876 1.473 ( 1.773 1.344 -0.402) 2.261 1.473 ( 1.773 1.344 0.402) 2.261 1.697 ( 3.693 -1.208 -0.411) 3.908 1.697 ( 3.693 -1.208 0.411) 3.908 1.744 ( -1.728 -2.836 -2.272) 4.024 1.744 ( -1.728 -2.836 2.272) 4.024 1.793 ( 0.546 1.770 -0.886) 2.053 1.793 ( 0.546 1.770 0.886) 2.053 1.831 ( 0.277 4.149 -0.921) 4.259 1.831 ( 0.277 4.149 0.921) 4.259 1.936 ( -0.532 -4.870 -3.451) 5.992 1.936 ( -0.532 -4.870 3.451) 5.992 2.047 ( 1.010 -1.020 -2.039) 2.494 2.047 ( 1.010 -1.020 2.039) 2.494 2.105 ( 0.787 1.279 -0.303) 1.532 2.105 ( 0.787 1.279 0.303) 1.532 2.163 ( -0.536 1.163 -0.335) 1.323 2.163 ( -0.536 1.163 0.335) 1.323 2.374 ( -0.528 -4.349 -3.241) 5.449 2.374 ( -0.528 -4.349 3.241) 5.449 2.489 ( -1.744 0.911 -1.870) 2.715 2.489 ( -1.744 0.911 1.870) 2.715 2.514 ( -0.818 1.874 -0.236) 2.058 2.514 ( -0.818 1.874 0.236) 2.058 2.655 ( 0.916 5.972 -1.508) 6.227 2.655 ( 0.916 5.972 1.508) 6.227 2.762 ( 0.242 1.605 -0.560) 1.718 2.762 ( 0.242 1.605 0.560) 1.718 5.033 ( 0.471 -1.685 -0.480) 1.814 5.033 ( 0.471 -1.685 0.480) 1.814 5.058 ( 0.135 -0.576 -0.214) 0.629 5.058 ( 0.135 -0.576 0.214) 0.629 5.097 ( -0.461 0.555 -0.209) 0.751 5.097 ( -0.461 0.555 0.209) 0.751 5.107 ( -0.617 0.104 -0.686) 0.928 5.107 ( -0.617 0.104 0.686) 0.928 5.127 ( 0.136 0.691 -0.164) 0.723 5.127 ( 0.136 0.691 0.164) 0.723 5.144 ( 0.078 0.654 -0.180) 0.683 5.144 ( 0.078 0.654 0.180) 0.683 5.160 ( 0.030 0.212 -0.403) 0.456 5.160 ( 0.030 0.212 0.403) 0.456 5.187 ( 0.178 -0.916 -0.384) 1.009 5.187 ( 0.178 -0.916 0.384) 1.009 5.341 ( -0.505 -2.222 -0.242) 2.291 5.341 ( -0.505 -2.222 0.242) 2.291 5.374 ( -0.547 -2.466 -0.441) 2.564 5.374 ( -0.547 -2.466 0.441) 2.564 13.706 ( 2.223 -1.445 -0.974) 2.824 13.706 ( 2.223 -1.445 0.974) 2.824 13.782 ( 0.441 -1.469 -0.772) 1.717 13.782 ( 0.441 -1.469 0.772) 1.717 13.831 ( -0.285 0.820 -0.958) 1.293 13.831 ( -0.285 0.820 0.958) 1.293 13.878 ( -0.284 0.594 -0.627) 0.909 13.878 ( -0.284 0.594 0.627) 0.909 14.032 ( 2.836 2.256 -1.955) 4.117 14.032 ( 2.836 2.256 1.955) 4.117 14.332 ( -3.892 -0.202 -0.980) 4.019 14.332 ( -3.892 -0.202 0.980) 4.019 14.429 ( 0.094 -0.157 -0.271) 0.327 14.429 ( 0.094 -0.157 0.271) 0.327 14.443 ( -0.483 -1.654 -0.650) 1.842 14.443 ( -0.483 -1.654 0.650) 1.842 ======================= Grid point 84 (30/36) ======================= q-point: ( 0.40 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 2.821 5.114 -5.608) 8.097 0.561 ( 2.821 5.114 5.608) 8.097 0.723 ( -1.896 3.654 -1.121) 4.266 0.723 ( -1.896 3.654 1.121) 4.266 0.801 ( 4.749 9.282 -4.478) 11.348 0.801 ( 4.749 9.282 4.478) 11.348 0.919 ( -5.706 9.821 -2.388) 11.606 0.919 ( -5.706 9.821 2.388) 11.606 1.078 ( 1.461 0.080 -1.569) 2.146 1.078 ( 1.461 0.080 1.569) 2.146 1.091 ( 0.856 -0.560 -1.406) 1.739 1.091 ( 0.856 -0.560 1.406) 1.739 1.332 ( 1.295 0.156 -0.697) 1.479 1.332 ( 1.295 0.156 0.697) 1.479 1.343 ( -0.122 -0.061 -0.384) 0.407 1.343 ( -0.122 -0.061 0.384) 0.407 1.372 ( -1.072 -0.122 -0.261) 1.110 1.372 ( -1.072 -0.122 0.261) 1.110 1.423 ( -0.126 1.106 -1.101) 1.566 1.423 ( -0.126 1.106 1.101) 1.566 1.538 ( 4.892 1.583 -2.687) 5.801 1.538 ( 4.892 1.583 2.687) 5.801 1.652 ( -5.416 -0.941 -3.799) 6.682 1.652 ( -5.416 -0.941 3.799) 6.682 1.773 ( 0.884 2.620 -0.430) 2.799 1.773 ( 0.884 2.620 0.430) 2.799 1.795 ( 0.074 1.714 -0.565) 1.806 1.795 ( 0.074 1.714 0.565) 1.806 1.845 ( 1.615 0.307 -0.530) 1.728 1.845 ( 1.615 0.307 0.530) 1.728 1.925 ( -0.792 -3.207 -2.516) 4.153 1.925 ( -0.792 -3.207 2.516) 4.153 2.077 ( 1.556 -1.432 -1.192) 2.428 2.077 ( 1.556 -1.432 1.192) 2.428 2.106 ( -0.538 0.460 -0.383) 0.805 2.106 ( -0.538 0.460 0.383) 0.805 2.185 ( 2.331 0.904 -0.680) 2.591 2.185 ( 2.331 0.904 0.680) 2.591 2.326 ( -3.354 -3.124 -1.875) 4.952 2.326 ( -3.354 -3.124 1.875) 4.952 2.475 ( 0.403 0.231 -1.053) 1.151 2.475 ( 0.403 0.231 1.053) 1.151 2.493 ( -1.138 0.777 -0.579) 1.494 2.493 ( -1.138 0.777 0.579) 1.494 2.674 ( 0.638 5.960 -0.741) 6.040 2.674 ( 0.638 5.960 0.741) 6.040 2.765 ( 0.025 1.899 -0.357) 1.933 2.765 ( 0.025 1.899 0.357) 1.933 5.044 ( 0.486 -1.677 -0.399) 1.791 5.044 ( 0.486 -1.677 0.399) 1.791 5.059 ( 0.002 -0.925 -0.231) 0.953 5.059 ( 0.002 -0.925 0.231) 0.953 5.085 ( -0.496 0.591 -0.341) 0.844 5.085 ( -0.496 0.591 0.341) 0.844 5.100 ( -0.140 0.564 -0.093) 0.589 5.100 ( -0.140 0.564 0.093) 0.589 5.131 ( 0.150 0.922 -0.058) 0.936 5.131 ( 0.150 0.922 0.058) 0.936 5.144 ( -0.063 0.941 -0.078) 0.946 5.144 ( -0.063 0.941 0.078) 0.946 5.162 ( 0.063 -0.156 -0.238) 0.291 5.162 ( 0.063 -0.156 0.238) 0.291 5.188 ( -0.054 -1.034 -0.239) 1.063 5.188 ( -0.054 -1.034 0.239) 1.063 5.336 ( 0.041 -2.680 -0.190) 2.687 5.336 ( 0.041 -2.680 0.190) 2.687 5.360 ( -0.620 -2.310 -0.256) 2.405 5.360 ( -0.620 -2.310 0.256) 2.405 13.742 ( 1.041 -1.603 -0.118) 1.915 13.742 ( 1.041 -1.603 0.118) 1.915 13.789 ( 0.199 -1.728 -0.417) 1.788 13.789 ( 0.199 -1.728 0.417) 1.788 13.830 ( 0.159 -0.634 -0.466) 0.803 13.830 ( 0.159 -0.634 0.466) 0.803 13.870 ( -0.361 1.525 -0.343) 1.604 13.870 ( -0.361 1.525 0.343) 1.604 14.101 ( 3.483 2.853 -1.595) 4.777 14.101 ( 3.483 2.853 1.595) 4.777 14.242 ( -4.167 -0.334 -1.600) 4.476 14.242 ( -4.167 -0.334 1.600) 4.476 14.431 ( 0.129 -0.136 -0.273) 0.331 14.431 ( 0.129 -0.136 0.273) 0.331 14.437 ( -0.160 -1.281 -0.381) 1.346 14.437 ( -0.160 -1.281 0.381) 1.346 ======================= Grid point 90 (31/36) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( 0.000 7.809 -5.898) 9.785 0.685 ( 0.000 7.809 5.898) 9.785 0.830 ( 0.000 7.110 -4.048) 8.181 0.830 ( 0.000 7.110 4.048) 8.181 0.837 ( 0.000 2.580 -7.205) 7.653 0.837 ( 0.000 2.580 7.205) 7.653 1.070 ( 0.000 0.670 -1.025) 1.224 1.070 ( 0.000 0.670 1.025) 1.224 1.122 ( 0.000 5.766 -0.184) 5.769 1.122 ( 0.000 5.766 0.184) 5.769 1.236 ( 0.000 5.283 -3.970) 6.608 1.236 ( 0.000 5.283 3.970) 6.608 1.294 ( 0.000 0.821 -0.484) 0.953 1.294 ( 0.000 0.821 0.484) 0.953 1.326 ( 0.000 -0.572 -1.042) 1.189 1.326 ( 0.000 -0.572 1.042) 1.189 1.396 ( 0.000 -0.377 -1.056) 1.121 1.396 ( 0.000 -0.377 1.056) 1.121 1.466 ( 0.000 1.238 -4.317) 4.491 1.466 ( 0.000 1.238 4.317) 4.491 1.518 ( 0.000 1.906 -0.682) 2.024 1.518 ( 0.000 1.906 0.682) 2.024 1.634 ( 0.000 0.862 -0.550) 1.022 1.634 ( 0.000 0.862 0.550) 1.022 1.709 ( 0.000 -2.741 -2.342) 3.605 1.709 ( 0.000 -2.741 2.342) 3.605 1.762 ( 0.000 -0.066 -2.064) 2.065 1.762 ( 0.000 -0.066 2.064) 2.065 1.835 ( 0.000 -2.750 -0.255) 2.762 1.835 ( 0.000 -2.750 0.255) 2.762 1.950 ( 0.000 3.861 -2.297) 4.493 1.950 ( 0.000 3.861 2.297) 4.493 2.041 ( 0.000 0.176 -1.227) 1.239 2.041 ( 0.000 0.176 1.227) 1.239 2.124 ( 0.000 1.160 -0.276) 1.193 2.124 ( 0.000 1.160 0.276) 1.193 2.183 ( 0.000 -0.111 -1.085) 1.091 2.183 ( 0.000 -0.111 1.085) 1.091 2.272 ( 0.000 -4.739 -3.168) 5.700 2.272 ( 0.000 -4.739 3.168) 5.700 2.514 ( 0.000 0.410 -0.648) 0.767 2.514 ( 0.000 0.410 0.648) 0.767 2.570 ( 0.000 0.564 -0.469) 0.733 2.570 ( 0.000 0.564 0.469) 0.733 2.762 ( 0.000 5.437 -0.756) 5.489 2.762 ( 0.000 5.437 0.756) 5.489 2.834 ( 0.000 5.762 -0.055) 5.762 2.834 ( 0.000 5.762 0.055) 5.762 4.980 ( 0.000 -2.976 -0.470) 3.013 4.980 ( 0.000 -2.976 0.470) 3.013 5.022 ( 0.000 -2.627 -0.135) 2.630 5.022 ( 0.000 -2.627 0.135) 2.630 5.103 ( 0.000 -0.264 -0.075) 0.275 5.103 ( 0.000 -0.264 0.075) 0.275 5.124 ( 0.000 0.251 -0.595) 0.645 5.124 ( 0.000 0.251 0.595) 0.645 5.132 ( 0.000 0.231 -0.150) 0.275 5.132 ( 0.000 0.231 0.150) 0.275 5.160 ( 0.000 0.627 -0.204) 0.659 5.160 ( 0.000 0.627 0.204) 0.659 5.164 ( 0.000 0.510 -0.377) 0.634 5.164 ( 0.000 0.510 0.377) 0.634 5.183 ( 0.000 0.707 -0.323) 0.777 5.183 ( 0.000 0.707 0.323) 0.777 5.305 ( 0.000 -2.090 -0.186) 2.098 5.305 ( 0.000 -2.090 0.186) 2.098 5.327 ( 0.000 -2.138 -0.788) 2.279 5.327 ( 0.000 -2.138 0.788) 2.279 13.658 ( 0.000 -0.865 -1.744) 1.947 13.658 ( 0.000 -0.865 1.744) 1.947 13.753 ( 0.000 -0.987 -0.703) 1.212 13.753 ( 0.000 -0.987 0.703) 1.212 13.847 ( 0.000 -0.974 -0.826) 1.277 13.847 ( 0.000 -0.974 0.826) 1.277 13.856 ( 0.000 -1.583 -0.446) 1.645 13.856 ( 0.000 -1.583 0.446) 1.645 14.064 ( 0.000 3.579 -0.487) 3.612 14.064 ( 0.000 3.579 0.487) 3.612 14.370 ( 0.000 0.220 -0.817) 0.846 14.370 ( 0.000 0.220 0.817) 0.846 14.414 ( 0.000 -1.235 -0.331) 1.279 14.414 ( 0.000 -1.235 0.331) 1.279 14.424 ( 0.000 -0.394 -0.546) 0.673 14.424 ( 0.000 -0.394 0.546) 0.673 ======================= Grid point 92 (32/36) ======================= q-point: ( 0.20 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( -0.092 8.539 -6.187) 10.545 0.676 ( -0.092 8.539 6.187) 10.545 0.837 ( 0.322 3.778 -0.712) 3.858 0.837 ( 0.322 3.778 0.712) 3.858 0.872 ( 2.834 5.872 -7.091) 9.633 0.872 ( 2.834 5.872 7.091) 9.633 1.048 ( -1.789 -0.772 -1.374) 2.385 1.048 ( -1.789 -0.772 1.374) 2.385 1.126 ( 0.455 5.726 -1.088) 5.846 1.126 ( 0.455 5.726 1.088) 5.846 1.225 ( -2.646 5.092 -2.419) 6.228 1.225 ( -2.646 5.092 2.419) 6.228 1.290 ( 1.945 0.773 -1.787) 2.752 1.290 ( 1.945 0.773 1.787) 2.752 1.323 ( -0.003 -1.208 -1.510) 1.934 1.323 ( -0.003 -1.208 1.510) 1.934 1.394 ( -1.100 1.137 -1.206) 1.989 1.394 ( -1.100 1.137 1.206) 1.989 1.460 ( -1.893 1.515 -2.158) 3.246 1.460 ( -1.893 1.515 2.158) 3.246 1.531 ( 2.971 2.256 -2.033) 4.249 1.531 ( 2.971 2.256 2.033) 4.249 1.661 ( 1.462 -3.284 -0.753) 3.673 1.661 ( 1.462 -3.284 0.753) 3.673 1.712 ( 1.082 1.434 -2.092) 2.757 1.712 ( 1.082 1.434 2.092) 2.757 1.794 ( 2.535 -0.459 -2.370) 3.501 1.794 ( 2.535 -0.459 2.370) 3.501 1.847 ( 0.887 -1.855 -0.380) 2.091 1.847 ( 0.887 -1.855 0.380) 2.091 1.936 ( -1.424 2.579 -2.131) 3.636 1.936 ( -1.424 2.579 2.131) 3.636 2.039 ( 0.029 0.317 -1.074) 1.120 2.039 ( 0.029 0.317 1.074) 1.120 2.131 ( 0.290 1.262 -0.586) 1.422 2.131 ( 0.290 1.262 0.586) 1.422 2.168 ( -0.400 -0.153 -0.525) 0.678 2.168 ( -0.400 -0.153 0.525) 0.678 2.283 ( 0.175 -4.418 -2.545) 5.101 2.283 ( 0.175 -4.418 2.545) 5.101 2.494 ( -1.733 0.327 -0.932) 1.994 2.494 ( -1.733 0.327 0.932) 1.994 2.548 ( -1.884 0.345 -0.423) 1.962 2.548 ( -1.884 0.345 0.423) 1.962 2.779 ( 1.381 5.762 -0.952) 6.001 2.779 ( 1.381 5.762 0.952) 6.001 2.836 ( 0.109 5.491 -0.255) 5.498 2.836 ( 0.109 5.491 0.255) 5.498 4.985 ( 0.514 -2.960 -0.478) 3.042 4.985 ( 0.514 -2.960 0.478) 3.042 5.021 ( -0.172 -2.750 -0.310) 2.773 5.021 ( -0.172 -2.750 0.310) 2.773 5.105 ( 0.127 -0.044 -0.149) 0.201 5.105 ( 0.127 -0.044 0.149) 0.201 5.119 ( -0.389 0.769 -0.403) 0.951 5.119 ( -0.389 0.769 0.403) 0.951 5.138 ( 0.485 0.084 -0.280) 0.566 5.138 ( 0.485 0.084 0.280) 0.566 5.155 ( -0.203 0.362 -0.161) 0.445 5.155 ( -0.203 0.362 0.161) 0.445 5.166 ( 0.017 0.388 -0.340) 0.517 5.166 ( 0.017 0.388 0.340) 0.517 5.181 ( -0.231 0.653 -0.210) 0.724 5.181 ( -0.231 0.653 0.210) 0.724 5.294 ( -0.868 -2.101 -0.110) 2.276 5.294 ( -0.868 -2.101 0.110) 2.276 5.322 ( -0.521 -2.262 -0.572) 2.390 5.322 ( -0.521 -2.262 0.572) 2.390 13.679 ( 1.829 -1.058 -1.256) 2.458 13.679 ( 1.829 -1.058 1.256) 2.458 13.755 ( 0.124 -1.141 -0.475) 1.242 13.755 ( 0.124 -1.141 0.475) 1.242 13.826 ( -1.133 -1.032 -1.549) 2.179 13.826 ( -1.133 -1.032 1.549) 2.179 13.871 ( 0.560 -1.376 -0.853) 1.713 13.871 ( 0.560 -1.376 0.853) 1.713 14.091 ( 2.605 3.288 -0.656) 4.246 14.091 ( 2.605 3.288 0.656) 4.246 14.336 ( -3.311 0.691 -0.055) 3.383 14.336 ( -3.311 0.691 0.055) 3.383 14.413 ( -0.097 -1.123 -0.185) 1.142 14.413 ( -0.097 -1.123 0.185) 1.142 14.425 ( 0.087 -0.404 -0.374) 0.557 14.425 ( 0.087 -0.404 0.374) 0.557 ======================= Grid point 94 (33/36) ======================= q-point: ( 0.40 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 2.381 8.201 -3.950) 9.409 0.703 ( 2.381 8.201 3.950) 9.409 0.810 ( -2.629 5.115 -0.889) 5.819 0.810 ( -2.629 5.115 0.889) 5.819 0.942 ( 4.010 4.084 -5.335) 7.824 0.942 ( 4.010 4.084 5.335) 7.824 1.013 ( -2.323 0.675 -2.110) 3.210 1.013 ( -2.323 0.675 2.110) 3.210 1.137 ( 1.045 4.864 -0.452) 4.996 1.137 ( 1.045 4.864 0.452) 4.996 1.172 ( -2.225 3.953 -1.674) 4.835 1.172 ( -2.225 3.953 1.674) 4.835 1.318 ( 0.442 -2.608 -0.841) 2.776 1.318 ( 0.442 -2.608 0.841) 2.776 1.329 ( -0.420 -0.279 -0.790) 0.937 1.329 ( -0.420 -0.279 0.790) 0.937 1.380 ( 1.088 2.418 -2.202) 3.446 1.380 ( 1.088 2.418 2.202) 3.446 1.421 ( -1.852 0.513 -2.167) 2.897 1.421 ( -1.852 0.513 2.167) 2.897 1.599 ( 3.543 3.472 -2.372) 5.498 1.599 ( 3.543 3.472 2.372) 5.498 1.658 ( -1.801 0.753 -2.110) 2.874 1.658 ( -1.801 0.753 2.110) 2.874 1.762 ( 2.680 -1.226 -0.776) 3.047 1.762 ( 2.680 -1.226 0.776) 3.047 1.831 ( 0.905 0.496 -0.815) 1.314 1.831 ( 0.905 0.496 0.815) 1.314 1.863 ( 0.836 0.364 -1.847) 2.060 1.863 ( 0.836 0.364 1.847) 2.060 1.897 ( -2.202 0.119 -1.743) 2.810 1.897 ( -2.202 0.119 1.743) 2.810 2.048 ( 0.680 -0.372 -0.485) 0.914 2.048 ( 0.680 -0.372 0.485) 0.914 2.127 ( -0.263 1.667 -0.271) 1.709 2.127 ( -0.263 1.667 0.272) 1.709 2.192 ( 2.420 -0.503 -1.544) 2.915 2.192 ( 2.420 -0.503 1.544) 2.915 2.256 ( -2.714 -3.323 -2.047) 4.754 2.256 ( -2.714 -3.323 2.047) 4.754 2.467 ( -0.606 -0.224 -0.634) 0.906 2.467 ( -0.606 -0.224 0.634) 0.906 2.512 ( -1.262 0.019 -0.403) 1.325 2.512 ( -1.262 0.019 0.403) 1.325 2.805 ( 0.979 6.393 -0.681) 6.503 2.805 ( 0.979 6.393 0.681) 6.503 2.835 ( -0.202 4.883 -0.405) 4.904 2.835 ( -0.202 4.883 0.405) 4.904 4.998 ( 0.592 -2.880 -0.407) 2.969 4.998 ( 0.592 -2.880 0.407) 2.969 5.015 ( -0.378 -3.004 -0.372) 3.050 5.015 ( -0.378 -3.004 0.372) 3.050 5.107 ( 0.048 0.735 -0.132) 0.748 5.107 ( 0.048 0.735 0.132) 0.748 5.112 ( -0.210 0.757 -0.193) 0.809 5.112 ( -0.210 0.757 0.193) 0.809 5.148 ( 0.490 0.280 -0.160) 0.587 5.148 ( 0.490 0.280 0.160) 0.587 5.154 ( -0.012 -0.171 -0.209) 0.271 5.154 ( -0.012 -0.171 0.209) 0.271 5.163 ( -0.278 0.392 -0.280) 0.556 5.163 ( -0.278 0.392 0.280) 0.556 5.176 ( -0.191 0.501 -0.044) 0.538 5.176 ( -0.191 0.501 0.044) 0.538 5.280 ( -0.336 -2.306 -0.037) 2.331 5.280 ( -0.336 -2.306 0.037) 2.331 5.310 ( -0.475 -2.340 -0.244) 2.401 5.310 ( -0.475 -2.340 0.244) 2.401 13.714 ( 1.213 -0.994 -0.441) 1.629 13.714 ( 1.213 -0.994 0.441) 1.629 13.756 ( -0.041 -1.519 -0.042) 1.520 13.756 ( -0.041 -1.519 0.042) 1.520 13.810 ( -0.425 -1.063 -0.831) 1.414 13.810 ( -0.425 -1.063 0.831) 1.414 13.876 ( 0.056 -1.276 -0.397) 1.338 13.876 ( 0.056 -1.276 0.397) 1.338 14.160 ( 4.075 2.826 -0.785) 5.021 14.160 ( 4.075 2.826 0.785) 5.021 14.253 ( -4.564 1.508 -0.673) 4.853 14.253 ( -4.564 1.508 0.673) 4.853 14.412 ( -0.009 -1.003 -0.042) 1.004 14.412 ( -0.009 -1.003 0.042) 1.004 14.427 ( 0.084 -0.460 -0.112) 0.481 14.427 ( 0.084 -0.460 0.112) 0.481 ======================= Grid point 100 (34/36) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 0.000 5.326 -2.138) 5.739 0.832 ( 0.000 5.326 2.138) 5.739 0.880 ( 0.000 1.898 -2.565) 3.191 0.880 ( 0.000 1.898 2.565) 3.191 0.964 ( 0.000 5.128 -5.455) 7.487 0.964 ( 0.000 5.128 5.455) 7.487 1.044 ( 0.000 -1.566 -4.608) 4.867 1.044 ( 0.000 -1.566 4.608) 4.867 1.151 ( 0.000 -5.347 -0.795) 5.405 1.151 ( 0.000 -5.347 0.795) 5.405 1.191 ( 0.000 2.407 -0.850) 2.553 1.191 ( 0.000 2.407 0.850) 2.553 1.327 ( 0.000 -1.281 -0.384) 1.337 1.327 ( 0.000 -1.281 0.384) 1.337 1.363 ( 0.000 -1.143 -0.196) 1.160 1.363 ( 0.000 -1.143 0.196) 1.160 1.427 ( 0.000 1.280 -0.881) 1.554 1.427 ( 0.000 1.280 0.881) 1.554 1.469 ( 0.000 -3.084 -0.259) 3.094 1.469 ( 0.000 -3.084 0.259) 3.094 1.555 ( 0.000 8.182 -4.845) 9.509 1.555 ( 0.000 8.182 4.845) 9.509 1.692 ( 0.000 2.512 -0.958) 2.689 1.692 ( 0.000 2.512 0.958) 2.689 1.700 ( 0.000 -0.180 -2.848) 2.854 1.700 ( 0.000 -0.180 2.848) 2.854 1.786 ( 0.000 -1.419 -1.507) 2.070 1.786 ( 0.000 -1.419 1.507) 2.070 1.791 ( 0.000 2.730 -0.279) 2.744 1.791 ( 0.000 2.730 0.279) 2.744 1.947 ( 0.000 -3.994 -3.353) 5.215 1.947 ( 0.000 -3.994 3.353) 5.215 2.051 ( 0.000 0.747 -0.281) 0.798 2.051 ( 0.000 0.747 0.281) 0.798 2.142 ( 0.000 -0.099 -0.556) 0.565 2.142 ( 0.000 -0.099 0.556) 0.565 2.172 ( 0.000 -0.302 -0.491) 0.576 2.172 ( 0.000 -0.302 0.491) 0.576 2.215 ( 0.000 -0.618 -0.617) 0.874 2.215 ( 0.000 -0.618 0.617) 0.874 2.529 ( 0.000 1.053 -0.379) 1.119 2.529 ( 0.000 1.053 0.379) 1.119 2.558 ( 0.000 -1.250 -0.122) 1.256 2.558 ( 0.000 -1.250 0.122) 1.256 2.850 ( 0.000 2.690 -0.078) 2.691 2.850 ( 0.000 2.690 0.078) 2.691 2.933 ( 0.000 3.011 -0.054) 3.012 2.933 ( 0.000 3.011 0.054) 3.012 4.927 ( 0.000 -1.715 -0.185) 1.725 4.927 ( 0.000 -1.715 0.185) 1.725 4.973 ( 0.000 -1.666 -0.087) 1.668 4.973 ( 0.000 -1.666 0.087) 1.668 5.101 ( 0.000 0.170 -0.121) 0.209 5.101 ( 0.000 0.170 0.121) 0.209 5.114 ( 0.000 -0.743 -0.070) 0.746 5.114 ( 0.000 -0.743 0.070) 0.746 5.136 ( 0.000 0.138 -0.048) 0.146 5.136 ( 0.000 0.138 0.048) 0.146 5.173 ( 0.000 0.643 -0.348) 0.732 5.173 ( 0.000 0.643 0.348) 0.732 5.178 ( 0.000 0.430 -0.315) 0.533 5.178 ( 0.000 0.430 0.315) 0.533 5.196 ( 0.000 0.358 -0.128) 0.381 5.196 ( 0.000 0.358 0.128) 0.381 5.273 ( 0.000 -0.925 -0.126) 0.934 5.273 ( 0.000 -0.925 0.126) 0.934 5.301 ( 0.000 -0.517 -0.307) 0.601 5.301 ( 0.000 -0.517 0.307) 0.601 13.647 ( 0.000 -0.248 -0.739) 0.780 13.647 ( 0.000 -0.248 0.739) 0.780 13.739 ( 0.000 -0.406 -0.252) 0.478 13.739 ( 0.000 -0.406 0.252) 0.478 13.818 ( 0.000 -0.947 -1.196) 1.525 13.818 ( 0.000 -0.947 1.196) 1.525 13.832 ( 0.000 -0.889 -0.398) 0.974 13.832 ( 0.000 -0.889 0.398) 0.974 14.121 ( 0.000 1.675 -0.134) 1.681 14.121 ( 0.000 1.675 0.134) 1.681 14.377 ( 0.000 0.235 -0.382) 0.449 14.377 ( 0.000 0.235 0.382) 0.449 14.399 ( 0.000 -0.263 -0.116) 0.288 14.399 ( 0.000 -0.263 0.116) 0.288 14.417 ( 0.000 -0.297 -0.307) 0.427 14.417 ( 0.000 -0.297 0.307) 0.427 ======================= Grid point 102 (35/36) ======================= q-point: ( 0.20 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( -0.072 5.883 -2.700) 6.474 0.832 ( -0.072 5.883 2.700) 6.474 0.883 ( 0.327 0.648 -1.817) 1.956 0.883 ( 0.327 0.648 1.817) 1.956 0.986 ( 1.998 4.498 -5.767) 7.582 0.986 ( 1.998 4.498 5.767) 7.582 1.046 ( 0.531 0.630 -4.343) 4.421 1.046 ( 0.531 0.630 4.343) 4.421 1.150 ( -0.382 -3.616 -1.713) 4.020 1.150 ( -0.382 -3.616 1.713) 4.020 1.195 ( 0.181 -0.185 -1.980) 1.997 1.195 ( 0.181 -0.185 1.980) 1.997 1.286 ( -2.692 0.940 -0.883) 2.985 1.286 ( -2.692 0.940 0.883) 2.985 1.365 ( -2.212 -4.333 -0.191) 4.869 1.365 ( -2.212 -4.333 0.191) 4.869 1.417 ( 0.063 2.664 -0.813) 2.786 1.417 ( 0.063 2.664 0.813) 2.786 1.469 ( 0.917 -1.326 -0.520) 1.694 1.469 ( 0.917 -1.326 0.520) 1.694 1.596 ( 3.573 5.527 -3.235) 7.333 1.596 ( 3.573 5.527 3.235) 7.333 1.678 ( -0.507 4.207 -1.670) 4.555 1.678 ( -0.507 4.207 1.670) 4.555 1.731 ( 1.724 -0.819 -1.505) 2.430 1.731 ( 1.724 -0.819 1.505) 2.430 1.788 ( 0.752 -0.689 -0.957) 1.399 1.788 ( 0.752 -0.689 0.957) 1.399 1.830 ( 2.998 0.686 -0.523) 3.120 1.830 ( 2.998 0.686 0.523) 3.120 1.923 ( -2.182 -3.161 -2.580) 4.627 1.923 ( -2.182 -3.161 2.580) 4.627 2.060 ( 0.734 1.165 -0.709) 1.549 2.060 ( 0.734 1.165 0.709) 1.549 2.139 ( -0.315 -1.057 -0.858) 1.397 2.139 ( -0.315 -1.057 0.858) 1.397 2.170 ( 0.140 0.859 -0.200) 0.893 2.170 ( 0.140 0.859 0.200) 0.893 2.223 ( 0.404 -1.180 -0.712) 1.436 2.223 ( 0.404 -1.180 0.712) 1.436 2.508 ( -1.985 1.065 -0.562) 2.322 2.508 ( -1.985 1.065 0.562) 2.322 2.533 ( -1.990 -1.326 -0.326) 2.414 2.533 ( -1.990 -1.326 0.326) 2.414 2.869 ( 1.581 2.696 -0.228) 3.134 2.869 ( 1.581 2.696 0.228) 3.134 2.932 ( -0.167 2.946 -0.064) 2.952 2.932 ( -0.167 2.946 0.064) 2.952 4.933 ( 0.521 -1.719 -0.194) 1.807 4.933 ( 0.521 -1.719 0.194) 1.807 4.970 ( -0.305 -1.701 -0.134) 1.733 4.970 ( -0.305 -1.701 0.134) 1.733 5.105 ( 0.336 0.169 -0.154) 0.407 5.105 ( 0.336 0.169 0.154) 0.407 5.119 ( 0.392 -0.588 -0.147) 0.722 5.119 ( 0.392 -0.588 0.147) 0.722 5.136 ( -0.013 0.089 -0.061) 0.108 5.136 ( -0.013 0.089 0.061) 0.108 5.169 ( -0.437 0.717 -0.256) 0.878 5.169 ( -0.437 0.717 0.256) 0.878 5.176 ( -0.166 0.221 -0.400) 0.486 5.176 ( -0.166 0.221 0.400) 0.486 5.193 ( -0.210 0.371 -0.063) 0.431 5.193 ( -0.210 0.371 0.063) 0.431 5.265 ( -0.640 -0.722 -0.193) 0.984 5.265 ( -0.640 -0.722 0.193) 0.984 5.292 ( -0.863 -0.710 -0.313) 1.160 5.292 ( -0.863 -0.710 0.313) 1.160 13.666 ( 1.742 -0.278 -0.611) 1.867 13.666 ( 1.742 -0.278 0.611) 1.867 13.738 ( -0.114 -0.493 -0.153) 0.529 13.738 ( -0.114 -0.493 0.153) 0.529 13.811 ( -0.523 -0.026 -1.460) 1.551 13.811 ( -0.523 -0.026 1.460) 1.551 13.834 ( 0.051 -1.772 -0.866) 1.973 13.834 ( 0.051 -1.772 0.866) 1.973 14.145 ( 2.284 1.602 -0.190) 2.796 14.145 ( 2.284 1.602 0.190) 2.796 14.352 ( -2.559 0.534 -0.194) 2.622 14.352 ( -2.559 0.534 0.194) 2.622 14.400 ( 0.084 -0.129 -0.149) 0.214 14.400 ( 0.084 -0.129 0.149) 0.214 14.414 ( -0.129 -0.512 -0.277) 0.596 14.414 ( -0.129 -0.512 0.277) 0.596 ======================= Grid point 104 (36/36) ======================= q-point: ( 0.40 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 0.953 4.479 -1.436) 4.799 0.841 ( 0.953 4.479 1.436) 4.799 0.881 ( -0.697 1.127 -0.287) 1.356 0.881 ( -0.697 1.127 0.287) 1.356 1.030 ( 2.299 4.785 -5.147) 7.394 1.030 ( 2.299 4.785 5.147) 7.394 1.062 ( 0.112 4.743 -3.480) 5.884 1.062 ( 0.112 4.743 3.480) 5.884 1.142 ( 0.430 -3.842 -2.485) 4.596 1.142 ( 0.430 -3.842 2.485) 4.596 1.178 ( -2.147 -2.470 -3.001) 4.440 1.178 ( -2.147 -2.470 3.001) 4.440 1.257 ( 0.513 -0.818 -0.907) 1.325 1.257 ( 0.513 -0.818 0.907) 1.325 1.299 ( -3.283 -2.911 -1.242) 4.560 1.299 ( -3.283 -2.911 1.242) 4.560 1.435 ( 1.297 2.727 -1.036) 3.192 1.435 ( 1.297 2.727 1.036) 3.192 1.481 ( -0.413 1.033 -0.798) 1.369 1.481 ( -0.413 1.033 0.798) 1.369 1.671 ( 3.121 2.677 -0.846) 4.198 1.671 ( 3.121 2.677 0.846) 4.198 1.684 ( 1.058 4.092 -1.455) 4.469 1.684 ( 1.058 4.092 1.455) 4.469 1.746 ( 0.028 -0.965 -1.811) 2.052 1.746 ( 0.028 -0.965 1.811) 2.052 1.811 ( 0.194 -2.970 -1.512) 3.338 1.811 ( 0.194 -2.970 1.512) 3.338 1.872 ( 0.416 0.526 -1.543) 1.683 1.872 ( 0.416 0.526 1.543) 1.683 1.883 ( -0.442 -0.711 -2.050) 2.214 1.883 ( -0.442 -0.711 2.050) 2.214 2.074 ( 0.549 2.234 -0.494) 2.353 2.074 ( 0.549 2.234 0.494) 2.353 2.133 ( -0.184 -2.196 -0.590) 2.282 2.133 ( -0.184 -2.196 0.590) 2.282 2.183 ( 1.094 0.820 -0.415) 1.429 2.183 ( 1.094 0.820 0.415) 1.429 2.217 ( -1.081 -0.792 -0.762) 1.541 2.217 ( -1.081 -0.792 0.762) 1.541 2.472 ( -1.037 0.729 -0.416) 1.335 2.472 ( -1.037 0.729 0.416) 1.335 2.496 ( -1.351 -1.254 -0.327) 1.872 2.496 ( -1.351 -1.254 0.327) 1.872 2.901 ( 1.461 2.760 -0.271) 3.134 2.901 ( 1.461 2.760 0.271) 3.134 2.924 ( -0.727 2.815 -0.189) 2.913 2.924 ( -0.727 2.815 0.189) 2.913 4.946 ( 0.735 -1.698 -0.199) 1.861 4.946 ( 0.735 -1.698 0.199) 1.861 4.961 ( -0.601 -1.787 -0.183) 1.894 4.961 ( -0.601 -1.787 0.183) 1.894 5.114 ( 0.509 0.208 -0.163) 0.573 5.114 ( 0.509 0.208 0.163) 0.573 5.122 ( -0.212 0.080 -0.166) 0.281 5.122 ( -0.212 0.080 0.166) 0.281 5.139 ( 0.535 -0.287 -0.132) 0.621 5.139 ( 0.535 -0.287 0.132) 0.621 5.155 ( -0.850 0.006 -0.125) 0.860 5.155 ( -0.850 0.006 0.125) 0.860 5.177 ( 0.287 0.609 -0.166) 0.693 5.177 ( 0.287 0.609 0.166) 0.693 5.188 ( -0.336 0.362 -0.083) 0.501 5.188 ( -0.336 0.362 0.083) 0.501 5.256 ( -0.168 -0.273 -0.170) 0.363 5.256 ( -0.168 -0.273 0.170) 0.363 5.274 ( -0.749 -1.177 -0.218) 1.412 5.274 ( -0.749 -1.177 0.218) 1.412 13.704 ( 1.678 -0.105 -0.386) 1.725 13.704 ( 1.678 -0.105 0.386) 1.725 13.732 ( -0.528 -0.718 -0.180) 0.909 13.732 ( -0.528 -0.718 0.180) 0.909 13.801 ( -0.349 0.514 -0.830) 1.037 13.801 ( -0.349 0.514 0.830) 1.037 13.833 ( -0.113 -2.374 -0.539) 2.437 13.833 ( -0.113 -2.374 0.539) 2.437 14.206 ( 3.707 1.411 -0.263) 3.976 14.206 ( 3.707 1.411 0.263) 3.976 14.284 ( -3.930 1.045 -0.226) 4.073 14.284 ( -3.930 1.045 0.226) 4.073 14.402 ( 0.059 0.055 -0.078) 0.112 14.402 ( 0.059 0.055 0.078) 0.112 14.413 ( -0.015 -0.789 -0.108) 0.796 14.413 ( -0.015 -0.789 0.108) 0.796 =================== 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 3/11760 10.0 6.526 8.777 5.571 0.000 0.000 0.000 3/11760 20.0 1.413 2.524 1.322 0.000 0.000 0.000 3/11760 30.0 0.762 1.443 0.720 0.000 0.000 0.000 3/11760 40.0 0.529 1.027 0.500 0.000 0.000 0.000 3/11760 50.0 0.409 0.805 0.386 0.000 0.000 0.000 3/11760 60.0 0.335 0.667 0.315 0.000 0.000 0.000 3/11760 70.0 0.284 0.571 0.267 0.000 0.000 0.000 3/11760 80.0 0.247 0.500 0.232 0.000 0.000 0.000 3/11760 90.0 0.220 0.446 0.205 0.000 0.000 0.000 3/11760 100.0 0.198 0.403 0.184 0.000 0.000 0.000 3/11760 110.0 0.181 0.368 0.167 0.000 0.000 0.000 3/11760 120.0 0.167 0.340 0.153 0.000 0.000 0.000 3/11760 130.0 0.156 0.315 0.142 0.000 0.000 0.000 3/11760 140.0 0.147 0.294 0.132 0.000 0.000 0.000 3/11760 150.0 0.139 0.276 0.123 0.000 0.000 0.000 3/11760 160.0 0.133 0.261 0.116 0.000 0.000 0.000 3/11760 170.0 0.127 0.247 0.109 0.000 0.000 0.000 3/11760 180.0 0.122 0.235 0.103 0.000 0.000 0.000 3/11760 190.0 0.118 0.224 0.098 0.000 0.000 0.000 3/11760 200.0 0.114 0.214 0.094 0.000 0.000 0.000 3/11760 210.0 0.110 0.205 0.089 0.000 0.000 0.000 3/11760 220.0 0.107 0.197 0.086 0.000 0.000 0.000 3/11760 230.0 0.104 0.189 0.082 0.000 0.000 0.000 3/11760 240.0 0.101 0.183 0.079 0.000 0.000 0.000 3/11760 250.0 0.099 0.176 0.076 0.000 0.000 0.000 3/11760 260.0 0.097 0.170 0.073 0.000 0.000 0.000 3/11760 270.0 0.094 0.165 0.071 0.000 0.000 0.000 3/11760 280.0 0.092 0.160 0.068 0.000 0.000 0.000 3/11760 290.0 0.091 0.155 0.066 0.000 0.000 0.000 3/11760 300.0 0.089 0.151 0.064 0.000 0.000 0.000 3/11760 310.0 0.087 0.147 0.062 0.000 0.000 0.000 3/11760 320.0 0.086 0.143 0.061 0.000 0.000 0.000 3/11760 330.0 0.084 0.139 0.059 0.000 0.000 0.000 3/11760 340.0 0.083 0.135 0.057 0.000 0.000 0.000 3/11760 350.0 0.081 0.132 0.056 0.000 0.000 0.000 3/11760 360.0 0.080 0.129 0.054 0.000 0.000 0.000 3/11760 370.0 0.079 0.126 0.053 0.000 0.000 0.000 3/11760 380.0 0.077 0.123 0.052 0.000 0.000 0.000 3/11760 390.0 0.076 0.121 0.051 0.000 0.000 0.000 3/11760 400.0 0.075 0.118 0.049 0.000 0.000 0.000 3/11760 410.0 0.074 0.116 0.048 0.000 0.000 0.000 3/11760 420.0 0.073 0.113 0.047 0.000 0.000 0.000 3/11760 430.0 0.072 0.111 0.046 0.000 0.000 0.000 3/11760 440.0 0.071 0.109 0.045 0.000 0.000 0.000 3/11760 450.0 0.070 0.107 0.044 0.000 0.000 0.000 3/11760 460.0 0.069 0.105 0.043 0.000 0.000 0.000 3/11760 470.0 0.068 0.103 0.043 0.000 0.000 0.000 3/11760 480.0 0.067 0.101 0.042 0.000 0.000 0.000 3/11760 490.0 0.066 0.099 0.041 0.000 0.000 0.000 3/11760 500.0 0.066 0.098 0.040 0.000 0.000 0.000 3/11760 510.0 0.065 0.096 0.040 0.000 0.000 0.000 3/11760 520.0 0.064 0.094 0.039 0.000 0.000 0.000 3/11760 530.0 0.063 0.093 0.038 0.000 0.000 0.000 3/11760 540.0 0.063 0.091 0.038 0.000 0.000 0.000 3/11760 550.0 0.062 0.090 0.037 0.000 0.000 0.000 3/11760 560.0 0.061 0.089 0.036 0.000 0.000 0.000 3/11760 570.0 0.061 0.087 0.036 0.000 0.000 0.000 3/11760 580.0 0.060 0.086 0.035 0.000 0.000 0.000 3/11760 590.0 0.059 0.085 0.035 0.000 0.000 0.000 3/11760 600.0 0.059 0.084 0.034 0.000 0.000 0.000 3/11760 610.0 0.058 0.083 0.034 0.000 0.000 0.000 3/11760 620.0 0.057 0.081 0.033 0.000 0.000 0.000 3/11760 630.0 0.057 0.080 0.033 0.000 0.000 0.000 3/11760 640.0 0.056 0.079 0.032 0.000 0.000 0.000 3/11760 650.0 0.056 0.078 0.032 0.000 0.000 0.000 3/11760 660.0 0.055 0.077 0.031 0.000 0.000 0.000 3/11760 670.0 0.055 0.076 0.031 0.000 0.000 0.000 3/11760 680.0 0.054 0.075 0.030 0.000 0.000 0.000 3/11760 690.0 0.054 0.074 0.030 0.000 0.000 0.000 3/11760 700.0 0.053 0.073 0.030 0.000 0.000 0.000 3/11760 710.0 0.053 0.073 0.029 0.000 0.000 0.000 3/11760 720.0 0.052 0.072 0.029 0.000 0.000 0.000 3/11760 730.0 0.052 0.071 0.028 0.000 0.000 0.000 3/11760 740.0 0.051 0.070 0.028 0.000 0.000 0.000 3/11760 750.0 0.051 0.069 0.028 0.000 0.000 0.000 3/11760 760.0 0.050 0.068 0.027 0.000 0.000 0.000 3/11760 770.0 0.050 0.068 0.027 0.000 0.000 0.000 3/11760 780.0 0.050 0.067 0.027 0.000 0.000 0.000 3/11760 790.0 0.049 0.066 0.027 0.000 0.000 0.000 3/11760 800.0 0.049 0.066 0.026 0.000 0.000 0.000 3/11760 810.0 0.048 0.065 0.026 0.000 0.000 0.000 3/11760 820.0 0.048 0.064 0.026 0.000 0.000 0.000 3/11760 830.0 0.048 0.064 0.025 0.000 0.000 0.000 3/11760 840.0 0.047 0.063 0.025 0.000 0.000 0.000 3/11760 850.0 0.047 0.062 0.025 0.000 0.000 0.000 3/11760 860.0 0.046 0.062 0.025 0.000 0.000 0.000 3/11760 870.0 0.046 0.061 0.024 0.000 0.000 0.000 3/11760 880.0 0.046 0.060 0.024 0.000 0.000 0.000 3/11760 890.0 0.045 0.060 0.024 0.000 0.000 0.000 3/11760 900.0 0.045 0.059 0.024 0.000 0.000 0.000 3/11760 910.0 0.045 0.059 0.023 0.000 0.000 0.000 3/11760 920.0 0.044 0.058 0.023 0.000 0.000 0.000 3/11760 930.0 0.044 0.058 0.023 0.000 0.000 0.000 3/11760 940.0 0.044 0.057 0.023 0.000 0.000 0.000 3/11760 950.0 0.043 0.057 0.022 0.000 0.000 0.000 3/11760 960.0 0.043 0.056 0.022 0.000 0.000 0.000 3/11760 970.0 0.043 0.056 0.022 0.000 0.000 0.000 3/11760 980.0 0.043 0.055 0.022 0.000 0.000 0.000 3/11760 990.0 0.042 0.055 0.022 0.000 0.000 0.000 3/11760 1000.0 0.042 0.054 0.021 0.000 0.000 0.000 3/11760 Thermal conductivity related properties were written into "kappa-m574.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:18:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|