----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:23:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] 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 13.092264630000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.616670679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.175592289999999 Atomic positions (fractional): *1 S 0.33099536795691 0.49104807704588 0.25918118811678 32.065 2 S 0.16900463204309 0.50895192295412 0.75918118811678 32.065 3 S 0.66900463204309 0.99104807704588 0.74081881188322 32.065 4 S 0.83099536795691 0.00895192295412 0.24081881188322 32.065 5 S 0.66900463204309 0.50895192295412 0.74081881188322 32.065 6 S 0.83099536795691 0.49104807704588 0.24081881188322 32.065 7 S 0.33099536795691 0.00895192295412 0.25918118811678 32.065 8 S 0.16900463204309 0.99104807704588 0.75918118811678 32.065 *9 S 0.92737829666269 0.75000000000000 0.74656101441235 32.065 10 S 0.57262170333731 0.25000000000000 0.24656101441234 32.065 11 S 0.07262170333731 0.25000000000000 0.25343898558765 32.065 12 S 0.42737829666269 0.75000000000000 0.75343898558765 32.065 *13 S 0.08990094024079 0.75000000000000 0.22405845772725 32.065 14 S 0.41009905975921 0.25000000000000 0.72405845772725 32.065 15 S 0.91009905975921 0.25000000000000 0.77594154227275 32.065 16 S 0.58990094024079 0.75000000000000 0.27594154227274 32.065 *17 Zn 0.09145498292221 0.75000000000000 0.59111927570104 65.380 18 Zn 0.40854501707779 0.25000000000000 0.09111927570104 65.380 19 Zn 0.90854501707779 0.25000000000000 0.40888072429896 65.380 20 Zn 0.59145498292221 0.75000000000000 0.90888072429896 65.380 *21 Lu 0.50000000000000 0.50000000000000 0.50000000000000 174.967 22 Lu 0.00000000000000 0.50000000000000 0.00000000000000 174.967 23 Lu 0.50000000000000 0.00000000000000 0.50000000000000 174.967 24 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 *25 Lu 0.26411959495994 0.75000000000000 0.00254468843871 174.967 26 Lu 0.23588040504006 0.25000000000000 0.50254468843871 174.967 27 Lu 0.73588040504006 0.25000000000000 0.99745531156129 174.967 28 Lu 0.76411959495994 0.75000000000000 0.49745531156129 174.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.092264630000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.616670679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.175592289999999 Atomic positions (fractional): *1 S 0.33099536795691 0.49104807704588 0.25918118811678 32.065 > 1 2 S 0.16900463204309 0.50895192295412 0.75918118811678 32.065 > 2 3 S 0.66900463204309 0.99104807704588 0.74081881188322 32.065 > 3 4 S 0.83099536795691 0.00895192295412 0.24081881188322 32.065 > 4 5 S 0.66900463204309 0.50895192295412 0.74081881188322 32.065 > 5 6 S 0.83099536795691 0.49104807704588 0.24081881188322 32.065 > 6 7 S 0.33099536795691 0.00895192295412 0.25918118811678 32.065 > 7 8 S 0.16900463204309 0.99104807704588 0.75918118811678 32.065 > 8 *9 S 0.92737829666269 0.75000000000000 0.74656101441235 32.065 > 9 10 S 0.57262170333731 0.25000000000000 0.24656101441234 32.065 > 10 11 S 0.07262170333731 0.25000000000000 0.25343898558765 32.065 > 11 12 S 0.42737829666269 0.75000000000000 0.75343898558765 32.065 > 12 *13 S 0.08990094024079 0.75000000000000 0.22405845772725 32.065 > 13 14 S 0.41009905975921 0.25000000000000 0.72405845772725 32.065 > 14 15 S 0.91009905975921 0.25000000000000 0.77594154227275 32.065 > 15 16 S 0.58990094024079 0.75000000000000 0.27594154227274 32.065 > 16 *17 Zn 0.09145498292221 0.75000000000000 0.59111927570104 65.380 > 17 18 Zn 0.40854501707779 0.25000000000000 0.09111927570104 65.380 > 18 19 Zn 0.90854501707779 0.25000000000000 0.40888072429896 65.380 > 19 20 Zn 0.59145498292221 0.75000000000000 0.90888072429896 65.380 > 20 *21 Lu 0.50000000000000 0.50000000000000 0.50000000000000 174.967 > 21 22 Lu 0.00000000000000 0.50000000000000 0.00000000000000 174.967 > 22 23 Lu 0.50000000000000 0.00000000000000 0.50000000000000 174.967 > 23 24 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 24 *25 Lu 0.26411959495994 0.75000000000000 0.00254468843871 174.967 > 25 26 Lu 0.23588040504006 0.25000000000000 0.50254468843871 174.967 > 26 27 Lu 0.73588040504006 0.25000000000000 0.99745531156129 174.967 > 27 28 Lu 0.76411959495994 0.75000000000000 0.49745531156129 174.967 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.092264630000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.233341359999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.351184579999998 Atomic positions (fractional): *1 S 0.33099536795691 0.24552403852294 0.12959059405839 32.065 > 1 2 S 0.33099536795691 0.74552403852294 0.12959059405839 32.065 > 1 3 S 0.33099536795691 0.24552403852294 0.62959059405839 32.065 > 1 4 S 0.33099536795691 0.74552403852294 0.62959059405839 32.065 > 1 5 S 0.16900463204309 0.25447596147706 0.37959059405839 32.065 > 2 6 S 0.16900463204309 0.75447596147706 0.37959059405839 32.065 > 2 7 S 0.16900463204309 0.25447596147706 0.87959059405839 32.065 > 2 8 S 0.16900463204309 0.75447596147706 0.87959059405839 32.065 > 2 9 S 0.66900463204309 0.49552403852294 0.37040940594161 32.065 > 3 10 S 0.66900463204309 0.99552403852294 0.37040940594161 32.065 > 3 11 S 0.66900463204309 0.49552403852294 0.87040940594161 32.065 > 3 12 S 0.66900463204309 0.99552403852294 0.87040940594161 32.065 > 3 13 S 0.83099536795691 0.00447596147706 0.12040940594161 32.065 > 4 14 S 0.83099536795691 0.50447596147706 0.12040940594161 32.065 > 4 15 S 0.83099536795691 0.00447596147706 0.62040940594161 32.065 > 4 16 S 0.83099536795691 0.50447596147706 0.62040940594161 32.065 > 4 17 S 0.66900463204309 0.25447596147706 0.37040940594161 32.065 > 5 18 S 0.66900463204309 0.75447596147706 0.37040940594161 32.065 > 5 19 S 0.66900463204309 0.25447596147706 0.87040940594161 32.065 > 5 20 S 0.66900463204309 0.75447596147706 0.87040940594161 32.065 > 5 21 S 0.83099536795691 0.24552403852294 0.12040940594161 32.065 > 6 22 S 0.83099536795691 0.74552403852294 0.12040940594161 32.065 > 6 23 S 0.83099536795691 0.24552403852294 0.62040940594161 32.065 > 6 24 S 0.83099536795691 0.74552403852294 0.62040940594161 32.065 > 6 25 S 0.33099536795691 0.00447596147706 0.12959059405839 32.065 > 7 26 S 0.33099536795691 0.50447596147706 0.12959059405839 32.065 > 7 27 S 0.33099536795691 0.00447596147706 0.62959059405839 32.065 > 7 28 S 0.33099536795691 0.50447596147706 0.62959059405839 32.065 > 7 29 S 0.16900463204309 0.49552403852294 0.37959059405839 32.065 > 8 30 S 0.16900463204309 0.99552403852294 0.37959059405839 32.065 > 8 31 S 0.16900463204309 0.49552403852294 0.87959059405839 32.065 > 8 32 S 0.16900463204309 0.99552403852294 0.87959059405839 32.065 > 8 *33 S 0.92737829666269 0.37500000000000 0.37328050720617 32.065 > 9 34 S 0.92737829666269 0.87500000000000 0.37328050720617 32.065 > 9 35 S 0.92737829666269 0.37500000000000 0.87328050720617 32.065 > 9 36 S 0.92737829666269 0.87500000000000 0.87328050720617 32.065 > 9 37 S 0.57262170333731 0.12500000000000 0.12328050720617 32.065 > 10 38 S 0.57262170333731 0.62500000000000 0.12328050720617 32.065 > 10 39 S 0.57262170333731 0.12500000000000 0.62328050720617 32.065 > 10 40 S 0.57262170333731 0.62500000000000 0.62328050720617 32.065 > 10 41 S 0.07262170333731 0.12500000000000 0.12671949279383 32.065 > 11 42 S 0.07262170333731 0.62500000000000 0.12671949279383 32.065 > 11 43 S 0.07262170333731 0.12500000000000 0.62671949279383 32.065 > 11 44 S 0.07262170333731 0.62500000000000 0.62671949279383 32.065 > 11 45 S 0.42737829666269 0.37500000000000 0.37671949279383 32.065 > 12 46 S 0.42737829666269 0.87500000000000 0.37671949279383 32.065 > 12 47 S 0.42737829666269 0.37500000000000 0.87671949279383 32.065 > 12 48 S 0.42737829666269 0.87500000000000 0.87671949279383 32.065 > 12 *49 S 0.08990094024079 0.37500000000000 0.11202922886363 32.065 > 13 50 S 0.08990094024079 0.87500000000000 0.11202922886363 32.065 > 13 51 S 0.08990094024079 0.37500000000000 0.61202922886363 32.065 > 13 52 S 0.08990094024079 0.87500000000000 0.61202922886363 32.065 > 13 53 S 0.41009905975921 0.12500000000000 0.36202922886363 32.065 > 14 54 S 0.41009905975921 0.62500000000000 0.36202922886363 32.065 > 14 55 S 0.41009905975921 0.12500000000000 0.86202922886363 32.065 > 14 56 S 0.41009905975921 0.62500000000000 0.86202922886363 32.065 > 14 57 S 0.91009905975921 0.12500000000000 0.38797077113637 32.065 > 15 58 S 0.91009905975921 0.62500000000000 0.38797077113637 32.065 > 15 59 S 0.91009905975921 0.12500000000000 0.88797077113637 32.065 > 15 60 S 0.91009905975921 0.62500000000000 0.88797077113637 32.065 > 15 61 S 0.58990094024079 0.37500000000000 0.13797077113637 32.065 > 16 62 S 0.58990094024079 0.87500000000000 0.13797077113637 32.065 > 16 63 S 0.58990094024079 0.37500000000000 0.63797077113637 32.065 > 16 64 S 0.58990094024079 0.87500000000000 0.63797077113637 32.065 > 16 *65 Zn 0.09145498292221 0.37500000000000 0.29555963785052 65.380 > 17 66 Zn 0.09145498292221 0.87500000000000 0.29555963785052 65.380 > 17 67 Zn 0.09145498292221 0.37500000000000 0.79555963785052 65.380 > 17 68 Zn 0.09145498292221 0.87500000000000 0.79555963785052 65.380 > 17 69 Zn 0.40854501707779 0.12500000000000 0.04555963785052 65.380 > 18 70 Zn 0.40854501707779 0.62500000000000 0.04555963785052 65.380 > 18 71 Zn 0.40854501707779 0.12500000000000 0.54555963785052 65.380 > 18 72 Zn 0.40854501707779 0.62500000000000 0.54555963785052 65.380 > 18 73 Zn 0.90854501707779 0.12500000000000 0.20444036214948 65.380 > 19 74 Zn 0.90854501707779 0.62500000000000 0.20444036214948 65.380 > 19 75 Zn 0.90854501707779 0.12500000000000 0.70444036214948 65.380 > 19 76 Zn 0.90854501707779 0.62500000000000 0.70444036214948 65.380 > 19 77 Zn 0.59145498292221 0.37500000000000 0.45444036214948 65.380 > 20 78 Zn 0.59145498292221 0.87500000000000 0.45444036214948 65.380 > 20 79 Zn 0.59145498292221 0.37500000000000 0.95444036214948 65.380 > 20 80 Zn 0.59145498292221 0.87500000000000 0.95444036214948 65.380 > 20 *81 Lu 0.50000000000000 0.25000000000000 0.25000000000000 174.967 > 21 82 Lu 0.50000000000000 0.75000000000000 0.25000000000000 174.967 > 21 83 Lu 0.50000000000000 0.25000000000000 0.75000000000000 174.967 > 21 84 Lu 0.50000000000000 0.75000000000000 0.75000000000000 174.967 > 21 85 Lu 0.00000000000000 0.25000000000000 0.00000000000000 174.967 > 22 86 Lu 0.00000000000000 0.75000000000000 0.00000000000000 174.967 > 22 87 Lu 0.00000000000000 0.25000000000000 0.50000000000000 174.967 > 22 88 Lu 0.00000000000000 0.75000000000000 0.50000000000000 174.967 > 22 89 Lu 0.50000000000000 0.00000000000000 0.25000000000000 174.967 > 23 90 Lu 0.50000000000000 0.50000000000000 0.25000000000000 174.967 > 23 91 Lu 0.50000000000000 0.00000000000000 0.75000000000000 174.967 > 23 92 Lu 0.50000000000000 0.50000000000000 0.75000000000000 174.967 > 23 93 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 24 94 Lu 0.00000000000000 0.50000000000000 0.00000000000000 174.967 > 24 95 Lu 0.00000000000000 0.00000000000000 0.50000000000000 174.967 > 24 96 Lu 0.00000000000000 0.50000000000000 0.50000000000000 174.967 > 24 *97 Lu 0.26411959495994 0.37500000000000 0.00127234421936 174.967 > 25 98 Lu 0.26411959495994 0.87500000000000 0.00127234421936 174.967 > 25 99 Lu 0.26411959495994 0.37500000000000 0.50127234421936 174.967 > 25 100 Lu 0.26411959495994 0.87500000000000 0.50127234421936 174.967 > 25 101 Lu 0.23588040504006 0.12500000000000 0.25127234421936 174.967 > 26 102 Lu 0.23588040504006 0.62500000000000 0.25127234421936 174.967 > 26 103 Lu 0.23588040504006 0.12500000000000 0.75127234421936 174.967 > 26 104 Lu 0.23588040504006 0.62500000000000 0.75127234421936 174.967 > 26 105 Lu 0.73588040504006 0.12500000000000 0.49872765578064 174.967 > 27 106 Lu 0.73588040504006 0.62500000000000 0.49872765578064 174.967 > 27 107 Lu 0.73588040504006 0.12500000000000 0.99872765578064 174.967 > 27 108 Lu 0.73588040504006 0.62500000000000 0.99872765578064 174.967 > 27 109 Lu 0.76411959495994 0.37500000000000 0.24872765578064 174.967 > 28 110 Lu 0.76411959495994 0.87500000000000 0.24872765578064 174.967 > 28 111 Lu 0.76411959495994 0.37500000000000 0.74872765578064 174.967 > 28 112 Lu 0.76411959495994 0.87500000000000 0.74872765578064 174.967 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.2175475 0.0000000 0.0000000 0.0000000 6.3922321 0.0000000 0.0000000 0.0000000 6.3327806 -------------------------- Born effective charges -------------------------- 1 S -2.3333665 0.1752034 -0.3157397 0.1419697 -2.8046561 0.6509055 -0.3357702 0.7048143 -2.2761192 2 S -2.3333665 0.1752034 0.3157397 0.1419697 -2.8046561 -0.6509055 0.3357702 -0.7048143 -2.2761192 3 S -2.3333665 -0.1752034 -0.3157397 -0.1419697 -2.8046561 -0.6509055 -0.3357702 -0.7048143 -2.2761192 4 S -2.3333665 -0.1752034 0.3157397 -0.1419697 -2.8046561 0.6509055 0.3357702 0.7048143 -2.2761192 5 S -2.3333665 0.1752034 -0.3157397 0.1419697 -2.8046561 0.6509055 -0.3357702 0.7048143 -2.2761192 6 S -2.3333665 0.1752034 0.3157397 0.1419697 -2.8046561 -0.6509055 0.3357702 -0.7048143 -2.2761192 7 S -2.3333665 -0.1752034 -0.3157397 -0.1419697 -2.8046561 -0.6509055 -0.3357702 -0.7048143 -2.2761192 8 S -2.3333665 -0.1752034 0.3157397 -0.1419697 -2.8046561 0.6509055 0.3357702 0.7048143 -2.2761192 9 S -2.8049461 0.0000000 -0.7627763 0.0000000 -2.2598903 0.0000000 -0.7666196 0.0000000 -2.3339278 10 S -2.8049461 0.0000000 0.7627763 0.0000000 -2.2598903 0.0000000 0.7666196 0.0000000 -2.3339278 11 S -2.8049461 0.0000000 -0.7627763 0.0000000 -2.2598903 0.0000000 -0.7666196 0.0000000 -2.3339278 12 S -2.8049461 0.0000000 0.7627763 0.0000000 -2.2598903 0.0000000 0.7666196 0.0000000 -2.3339278 13 S -2.2815832 0.0000000 -0.0278046 0.0000000 -2.2394794 0.0000000 -0.0493671 0.0000000 -2.6767456 14 S -2.2815832 0.0000000 0.0278046 0.0000000 -2.2394794 0.0000000 0.0493671 0.0000000 -2.6767456 15 S -2.2815832 0.0000000 -0.0278046 0.0000000 -2.2394794 0.0000000 -0.0493671 0.0000000 -2.6767456 16 S -2.2815832 0.0000000 0.0278046 0.0000000 -2.2394794 0.0000000 0.0493671 0.0000000 -2.6767456 17 Zn 1.5749791 0.0000000 -0.0069171 0.0000000 1.6666132 0.0000000 0.0039743 0.0000000 2.2662770 18 Zn 1.5749791 0.0000000 0.0069171 0.0000000 1.6666132 0.0000000 -0.0039743 0.0000000 2.2662770 19 Zn 1.5749791 0.0000000 -0.0069171 0.0000000 1.6666132 0.0000000 0.0039743 0.0000000 2.2662770 20 Zn 1.5749791 0.0000000 0.0069171 0.0000000 1.6666132 0.0000000 -0.0039743 0.0000000 2.2662770 21 Lu 3.6149621 0.6188335 0.1902275 0.5787112 4.2205401 0.5086184 0.2120880 0.4072625 3.4564078 22 Lu 3.6149621 0.6188335 -0.1902275 0.5787112 4.2205401 -0.5086184 -0.2120880 -0.4072625 3.4564078 23 Lu 3.6149621 -0.6188335 0.1902275 -0.5787112 4.2205401 -0.5086184 0.2120880 -0.4072625 3.4564078 24 Lu 3.6149621 -0.6188335 -0.1902275 -0.5787112 4.2205401 0.5086184 -0.2120880 0.4072625 3.4564078 25 Lu 4.5633210 0.0000000 0.1903076 0.0000000 4.2215286 0.0000000 0.1085013 0.0000000 3.8402270 26 Lu 4.5633210 0.0000000 -0.1903076 0.0000000 4.2215286 0.0000000 -0.1085013 0.0000000 3.8402270 27 Lu 4.5633210 0.0000000 0.1903076 0.0000000 4.2215286 0.0000000 0.1085013 0.0000000 3.8402270 28 Lu 4.5633210 0.0000000 -0.1903076 0.0000000 4.2215286 0.0000000 -0.1085013 0.0000000 3.8402270 ---------------------------------------------------------------------------- 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: 1910 Number of blocks in projector: 1910 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: 458 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 264 Use standard eigh solver. Tree of FC basis block matrices: - (1910, 1872), data: False |-- (264, 258), data: True |-- (264, 258), data: True |-- (264, 258), data: True |-- (330, 326), data: True |-- (330, 326), data: True |-- (458, 446), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.057 Solver_block: 200 / 480 - Time: 3.075 Solver_block: 300 / 480 - Time: 3.069 Solver_block: 400 / 480 - Time: 3.066 Solver_block: 480 / 480 - Time: 2.482 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.799 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1910 Number of blocks in projector: 1910 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: 458 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 264 Use standard eigh solver. Tree of FC basis block matrices: - (1910, 1872), data: False |-- (264, 258), data: True |-- (264, 258), data: True |-- (264, 258), data: True |-- (330, 326), data: True |-- (330, 326), data: True |-- (458, 446), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:24:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:24:25]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.092264630000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.616670679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.175592289999999 Atomic positions (fractional): 1 S 0.33099536795691 0.49104807704588 0.25918118811678 32.065 2 S 0.16900463204309 0.50895192295412 0.75918118811678 32.065 3 S 0.66900463204309 0.99104807704588 0.74081881188322 32.065 4 S 0.83099536795691 0.00895192295412 0.24081881188322 32.065 5 S 0.66900463204309 0.50895192295412 0.74081881188322 32.065 6 S 0.83099536795691 0.49104807704588 0.24081881188322 32.065 7 S 0.33099536795691 0.00895192295412 0.25918118811678 32.065 8 S 0.16900463204309 0.99104807704588 0.75918118811678 32.065 9 S 0.92737829666269 0.75000000000000 0.74656101441235 32.065 10 S 0.57262170333731 0.25000000000000 0.24656101441234 32.065 11 S 0.07262170333731 0.25000000000000 0.25343898558765 32.065 12 S 0.42737829666269 0.75000000000000 0.75343898558765 32.065 13 S 0.08990094024079 0.75000000000000 0.22405845772725 32.065 14 S 0.41009905975921 0.25000000000000 0.72405845772725 32.065 15 S 0.91009905975921 0.25000000000000 0.77594154227275 32.065 16 S 0.58990094024079 0.75000000000000 0.27594154227274 32.065 17 Zn 0.09145498292221 0.75000000000000 0.59111927570104 65.380 18 Zn 0.40854501707779 0.25000000000000 0.09111927570104 65.380 19 Zn 0.90854501707779 0.25000000000000 0.40888072429896 65.380 20 Zn 0.59145498292221 0.75000000000000 0.90888072429896 65.380 21 Lu 0.50000000000000 0.50000000000000 0.50000000000000 174.967 22 Lu 0.00000000000000 0.50000000000000 0.00000000000000 174.967 23 Lu 0.50000000000000 0.00000000000000 0.50000000000000 174.967 24 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 25 Lu 0.26411959495994 0.75000000000000 0.00254468843871 174.967 26 Lu 0.23588040504006 0.25000000000000 0.50254468843871 174.967 27 Lu 0.73588040504006 0.25000000000000 0.99745531156129 174.967 28 Lu 0.76411959495994 0.75000000000000 0.49745531156129 174.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.092264630000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.233341359999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.351184579999998 Atomic positions (fractional): 1 S 0.33099536795691 0.24552403852294 0.12959059405839 32.065 > 1 2 S 0.33099536795691 0.74552403852294 0.12959059405839 32.065 > 1 3 S 0.33099536795691 0.24552403852294 0.62959059405839 32.065 > 1 4 S 0.33099536795691 0.74552403852294 0.62959059405839 32.065 > 1 5 S 0.16900463204309 0.25447596147706 0.37959059405839 32.065 > 5 6 S 0.16900463204309 0.75447596147706 0.37959059405839 32.065 > 5 7 S 0.16900463204309 0.25447596147706 0.87959059405839 32.065 > 5 8 S 0.16900463204309 0.75447596147706 0.87959059405839 32.065 > 5 9 S 0.66900463204309 0.49552403852294 0.37040940594161 32.065 > 9 10 S 0.66900463204309 0.99552403852294 0.37040940594161 32.065 > 9 11 S 0.66900463204309 0.49552403852294 0.87040940594161 32.065 > 9 12 S 0.66900463204309 0.99552403852294 0.87040940594161 32.065 > 9 13 S 0.83099536795691 0.00447596147706 0.12040940594161 32.065 > 13 14 S 0.83099536795691 0.50447596147706 0.12040940594161 32.065 > 13 15 S 0.83099536795691 0.00447596147706 0.62040940594161 32.065 > 13 16 S 0.83099536795691 0.50447596147706 0.62040940594161 32.065 > 13 17 S 0.66900463204309 0.25447596147706 0.37040940594161 32.065 > 17 18 S 0.66900463204309 0.75447596147706 0.37040940594161 32.065 > 17 19 S 0.66900463204309 0.25447596147706 0.87040940594161 32.065 > 17 20 S 0.66900463204309 0.75447596147706 0.87040940594161 32.065 > 17 21 S 0.83099536795691 0.24552403852294 0.12040940594161 32.065 > 21 22 S 0.83099536795691 0.74552403852294 0.12040940594161 32.065 > 21 23 S 0.83099536795691 0.24552403852294 0.62040940594161 32.065 > 21 24 S 0.83099536795691 0.74552403852294 0.62040940594161 32.065 > 21 25 S 0.33099536795691 0.00447596147706 0.12959059405839 32.065 > 25 26 S 0.33099536795691 0.50447596147706 0.12959059405839 32.065 > 25 27 S 0.33099536795691 0.00447596147706 0.62959059405839 32.065 > 25 28 S 0.33099536795691 0.50447596147706 0.62959059405839 32.065 > 25 29 S 0.16900463204309 0.49552403852294 0.37959059405839 32.065 > 29 30 S 0.16900463204309 0.99552403852294 0.37959059405839 32.065 > 29 31 S 0.16900463204309 0.49552403852294 0.87959059405839 32.065 > 29 32 S 0.16900463204309 0.99552403852294 0.87959059405839 32.065 > 29 33 S 0.92737829666269 0.37500000000000 0.37328050720617 32.065 > 33 34 S 0.92737829666269 0.87500000000000 0.37328050720617 32.065 > 33 35 S 0.92737829666269 0.37500000000000 0.87328050720617 32.065 > 33 36 S 0.92737829666269 0.87500000000000 0.87328050720617 32.065 > 33 37 S 0.57262170333731 0.12500000000000 0.12328050720617 32.065 > 37 38 S 0.57262170333731 0.62500000000000 0.12328050720617 32.065 > 37 39 S 0.57262170333731 0.12500000000000 0.62328050720617 32.065 > 37 40 S 0.57262170333731 0.62500000000000 0.62328050720617 32.065 > 37 41 S 0.07262170333731 0.12500000000000 0.12671949279383 32.065 > 41 42 S 0.07262170333731 0.62500000000000 0.12671949279383 32.065 > 41 43 S 0.07262170333731 0.12500000000000 0.62671949279383 32.065 > 41 44 S 0.07262170333731 0.62500000000000 0.62671949279383 32.065 > 41 45 S 0.42737829666269 0.37500000000000 0.37671949279383 32.065 > 45 46 S 0.42737829666269 0.87500000000000 0.37671949279383 32.065 > 45 47 S 0.42737829666269 0.37500000000000 0.87671949279383 32.065 > 45 48 S 0.42737829666269 0.87500000000000 0.87671949279383 32.065 > 45 49 S 0.08990094024079 0.37500000000000 0.11202922886363 32.065 > 49 50 S 0.08990094024079 0.87500000000000 0.11202922886363 32.065 > 49 51 S 0.08990094024079 0.37500000000000 0.61202922886363 32.065 > 49 52 S 0.08990094024079 0.87500000000000 0.61202922886363 32.065 > 49 53 S 0.41009905975921 0.12500000000000 0.36202922886363 32.065 > 53 54 S 0.41009905975921 0.62500000000000 0.36202922886363 32.065 > 53 55 S 0.41009905975921 0.12500000000000 0.86202922886363 32.065 > 53 56 S 0.41009905975921 0.62500000000000 0.86202922886363 32.065 > 53 57 S 0.91009905975921 0.12500000000000 0.38797077113637 32.065 > 57 58 S 0.91009905975921 0.62500000000000 0.38797077113637 32.065 > 57 59 S 0.91009905975921 0.12500000000000 0.88797077113637 32.065 > 57 60 S 0.91009905975921 0.62500000000000 0.88797077113637 32.065 > 57 61 S 0.58990094024079 0.37500000000000 0.13797077113637 32.065 > 61 62 S 0.58990094024079 0.87500000000000 0.13797077113637 32.065 > 61 63 S 0.58990094024079 0.37500000000000 0.63797077113637 32.065 > 61 64 S 0.58990094024079 0.87500000000000 0.63797077113637 32.065 > 61 65 Zn 0.09145498292221 0.37500000000000 0.29555963785052 65.380 > 65 66 Zn 0.09145498292221 0.87500000000000 0.29555963785052 65.380 > 65 67 Zn 0.09145498292221 0.37500000000000 0.79555963785052 65.380 > 65 68 Zn 0.09145498292221 0.87500000000000 0.79555963785052 65.380 > 65 69 Zn 0.40854501707779 0.12500000000000 0.04555963785052 65.380 > 69 70 Zn 0.40854501707779 0.62500000000000 0.04555963785052 65.380 > 69 71 Zn 0.40854501707779 0.12500000000000 0.54555963785052 65.380 > 69 72 Zn 0.40854501707779 0.62500000000000 0.54555963785052 65.380 > 69 73 Zn 0.90854501707779 0.12500000000000 0.20444036214948 65.380 > 73 74 Zn 0.90854501707779 0.62500000000000 0.20444036214948 65.380 > 73 75 Zn 0.90854501707779 0.12500000000000 0.70444036214948 65.380 > 73 76 Zn 0.90854501707779 0.62500000000000 0.70444036214948 65.380 > 73 77 Zn 0.59145498292221 0.37500000000000 0.45444036214948 65.380 > 77 78 Zn 0.59145498292221 0.87500000000000 0.45444036214948 65.380 > 77 79 Zn 0.59145498292221 0.37500000000000 0.95444036214948 65.380 > 77 80 Zn 0.59145498292221 0.87500000000000 0.95444036214948 65.380 > 77 81 Lu 0.50000000000000 0.25000000000000 0.25000000000000 174.967 > 81 82 Lu 0.50000000000000 0.75000000000000 0.25000000000000 174.967 > 81 83 Lu 0.50000000000000 0.25000000000000 0.75000000000000 174.967 > 81 84 Lu 0.50000000000000 0.75000000000000 0.75000000000000 174.967 > 81 85 Lu 0.00000000000000 0.25000000000000 0.00000000000000 174.967 > 85 86 Lu 0.00000000000000 0.75000000000000 0.00000000000000 174.967 > 85 87 Lu 0.00000000000000 0.25000000000000 0.50000000000000 174.967 > 85 88 Lu 0.00000000000000 0.75000000000000 0.50000000000000 174.967 > 85 89 Lu 0.50000000000000 0.00000000000000 0.25000000000000 174.967 > 89 90 Lu 0.50000000000000 0.50000000000000 0.25000000000000 174.967 > 89 91 Lu 0.50000000000000 0.00000000000000 0.75000000000000 174.967 > 89 92 Lu 0.50000000000000 0.50000000000000 0.75000000000000 174.967 > 89 93 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 93 94 Lu 0.00000000000000 0.50000000000000 0.00000000000000 174.967 > 93 95 Lu 0.00000000000000 0.00000000000000 0.50000000000000 174.967 > 93 96 Lu 0.00000000000000 0.50000000000000 0.50000000000000 174.967 > 93 97 Lu 0.26411959495994 0.37500000000000 0.00127234421936 174.967 > 97 98 Lu 0.26411959495994 0.87500000000000 0.00127234421936 174.967 > 97 99 Lu 0.26411959495994 0.37500000000000 0.50127234421936 174.967 > 97 100 Lu 0.26411959495994 0.87500000000000 0.50127234421936 174.967 > 97 101 Lu 0.23588040504006 0.12500000000000 0.25127234421936 174.967 > 101 102 Lu 0.23588040504006 0.62500000000000 0.25127234421936 174.967 > 101 103 Lu 0.23588040504006 0.12500000000000 0.75127234421936 174.967 > 101 104 Lu 0.23588040504006 0.62500000000000 0.75127234421936 174.967 > 101 105 Lu 0.73588040504006 0.12500000000000 0.49872765578064 174.967 > 105 106 Lu 0.73588040504006 0.62500000000000 0.49872765578064 174.967 > 105 107 Lu 0.73588040504006 0.12500000000000 0.99872765578064 174.967 > 105 108 Lu 0.73588040504006 0.62500000000000 0.99872765578064 174.967 > 105 109 Lu 0.76411959495994 0.37500000000000 0.24872765578064 174.967 > 109 110 Lu 0.76411959495994 0.87500000000000 0.24872765578064 174.967 > 109 111 Lu 0.76411959495994 0.37500000000000 0.74872765578064 174.967 > 109 112 Lu 0.76411959495994 0.87500000000000 0.74872765578064 174.967 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.2175475 0.0000000 0.0000000 0.0000000 6.3922321 0.0000000 0.0000000 0.0000000 6.3327806 -------------------------- Born effective charges -------------------------- 1 S -2.3333665 0.1752034 -0.3157397 0.1419697 -2.8046561 0.6509055 -0.3357702 0.7048143 -2.2761192 2 S -2.3333665 0.1752034 0.3157397 0.1419697 -2.8046561 -0.6509055 0.3357702 -0.7048143 -2.2761192 3 S -2.3333665 -0.1752034 -0.3157397 -0.1419697 -2.8046561 -0.6509055 -0.3357702 -0.7048143 -2.2761192 4 S -2.3333665 -0.1752034 0.3157397 -0.1419697 -2.8046561 0.6509055 0.3357702 0.7048143 -2.2761192 5 S -2.3333665 0.1752034 -0.3157397 0.1419697 -2.8046561 0.6509055 -0.3357702 0.7048143 -2.2761192 6 S -2.3333665 0.1752034 0.3157397 0.1419697 -2.8046561 -0.6509055 0.3357702 -0.7048143 -2.2761192 7 S -2.3333665 -0.1752034 -0.3157397 -0.1419697 -2.8046561 -0.6509055 -0.3357702 -0.7048143 -2.2761192 8 S -2.3333665 -0.1752034 0.3157397 -0.1419697 -2.8046561 0.6509055 0.3357702 0.7048143 -2.2761192 9 S -2.8049461 0.0000000 -0.7627763 0.0000000 -2.2598903 0.0000000 -0.7666196 0.0000000 -2.3339278 10 S -2.8049461 0.0000000 0.7627763 0.0000000 -2.2598903 0.0000000 0.7666196 0.0000000 -2.3339278 11 S -2.8049461 0.0000000 -0.7627763 0.0000000 -2.2598903 0.0000000 -0.7666196 0.0000000 -2.3339278 12 S -2.8049461 0.0000000 0.7627763 0.0000000 -2.2598903 0.0000000 0.7666196 0.0000000 -2.3339278 13 S -2.2815832 0.0000000 -0.0278046 0.0000000 -2.2394794 0.0000000 -0.0493671 0.0000000 -2.6767456 14 S -2.2815832 0.0000000 0.0278046 0.0000000 -2.2394794 0.0000000 0.0493671 0.0000000 -2.6767456 15 S -2.2815832 0.0000000 -0.0278046 0.0000000 -2.2394794 0.0000000 -0.0493671 0.0000000 -2.6767456 16 S -2.2815832 0.0000000 0.0278046 0.0000000 -2.2394794 0.0000000 0.0493671 0.0000000 -2.6767456 17 Zn 1.5749791 0.0000000 -0.0069171 0.0000000 1.6666132 0.0000000 0.0039743 0.0000000 2.2662770 18 Zn 1.5749791 0.0000000 0.0069171 0.0000000 1.6666132 0.0000000 -0.0039743 0.0000000 2.2662770 19 Zn 1.5749791 0.0000000 -0.0069171 0.0000000 1.6666132 0.0000000 0.0039743 0.0000000 2.2662770 20 Zn 1.5749791 0.0000000 0.0069171 0.0000000 1.6666132 0.0000000 -0.0039743 0.0000000 2.2662770 21 Lu 3.6149621 0.6188335 0.1902275 0.5787112 4.2205401 0.5086184 0.2120880 0.4072625 3.4564078 22 Lu 3.6149621 0.6188335 -0.1902275 0.5787112 4.2205401 -0.5086184 -0.2120880 -0.4072625 3.4564078 23 Lu 3.6149621 -0.6188335 0.1902275 -0.5787112 4.2205401 -0.5086184 0.2120880 -0.4072625 3.4564078 24 Lu 3.6149621 -0.6188335 -0.1902275 -0.5787112 4.2205401 0.5086184 -0.2120880 0.4072625 3.4564078 25 Lu 4.5633210 0.0000000 0.1903076 0.0000000 4.2215286 0.0000000 0.1085013 0.0000000 3.8402270 26 Lu 4.5633210 0.0000000 -0.1903076 0.0000000 4.2215286 0.0000000 -0.1085013 0.0000000 3.8402270 27 Lu 4.5633210 0.0000000 0.1903076 0.0000000 4.2215286 0.0000000 0.1085013 0.0000000 3.8402270 28 Lu 4.5633210 0.0000000 -0.1903076 0.0000000 4.2215286 0.0000000 -0.1085013 0.0000000 3.8402270 ---------------------------------------------------------------------------- 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: -0.00000007 (xxx) -0.00000007 (xxx) -0.00000007 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:24:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:24:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.092264630000001 0.000000000000000 0.000000000000000 b 0.000000000000000 7.616670679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.175592289999999 Atomic positions (fractional): 1 S 0.33099536795691 0.49104807704588 0.25918118811678 32.065 2 S 0.16900463204309 0.50895192295412 0.75918118811678 32.065 3 S 0.66900463204309 0.99104807704588 0.74081881188322 32.065 4 S 0.83099536795691 0.00895192295412 0.24081881188322 32.065 5 S 0.66900463204309 0.50895192295412 0.74081881188322 32.065 6 S 0.83099536795691 0.49104807704588 0.24081881188322 32.065 7 S 0.33099536795691 0.00895192295412 0.25918118811678 32.065 8 S 0.16900463204309 0.99104807704588 0.75918118811678 32.065 9 S 0.92737829666269 0.75000000000000 0.74656101441235 32.065 10 S 0.57262170333731 0.25000000000000 0.24656101441234 32.065 11 S 0.07262170333731 0.25000000000000 0.25343898558765 32.065 12 S 0.42737829666269 0.75000000000000 0.75343898558765 32.065 13 S 0.08990094024079 0.75000000000000 0.22405845772725 32.065 14 S 0.41009905975921 0.25000000000000 0.72405845772725 32.065 15 S 0.91009905975921 0.25000000000000 0.77594154227275 32.065 16 S 0.58990094024079 0.75000000000000 0.27594154227274 32.065 17 Zn 0.09145498292221 0.75000000000000 0.59111927570104 65.380 18 Zn 0.40854501707779 0.25000000000000 0.09111927570104 65.380 19 Zn 0.90854501707779 0.25000000000000 0.40888072429896 65.380 20 Zn 0.59145498292221 0.75000000000000 0.90888072429896 65.380 21 Lu 0.50000000000000 0.50000000000000 0.50000000000000 174.967 22 Lu 0.00000000000000 0.50000000000000 0.00000000000000 174.967 23 Lu 0.50000000000000 0.00000000000000 0.50000000000000 174.967 24 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 25 Lu 0.26411959495994 0.75000000000000 0.00254468843871 174.967 26 Lu 0.23588040504006 0.25000000000000 0.50254468843871 174.967 27 Lu 0.73588040504006 0.25000000000000 0.99745531156129 174.967 28 Lu 0.76411959495994 0.75000000000000 0.49745531156129 174.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.092264630000001 0.000000000000000 0.000000000000000 b 0.000000000000000 15.233341359999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.351184579999998 Atomic positions (fractional): 1 S 0.33099536795691 0.24552403852294 0.12959059405839 32.065 > 1 2 S 0.33099536795691 0.74552403852294 0.12959059405839 32.065 > 1 3 S 0.33099536795691 0.24552403852294 0.62959059405839 32.065 > 1 4 S 0.33099536795691 0.74552403852294 0.62959059405839 32.065 > 1 5 S 0.16900463204309 0.25447596147706 0.37959059405839 32.065 > 5 6 S 0.16900463204309 0.75447596147706 0.37959059405839 32.065 > 5 7 S 0.16900463204309 0.25447596147706 0.87959059405839 32.065 > 5 8 S 0.16900463204309 0.75447596147706 0.87959059405839 32.065 > 5 9 S 0.66900463204309 0.49552403852294 0.37040940594161 32.065 > 9 10 S 0.66900463204309 0.99552403852294 0.37040940594161 32.065 > 9 11 S 0.66900463204309 0.49552403852294 0.87040940594161 32.065 > 9 12 S 0.66900463204309 0.99552403852294 0.87040940594161 32.065 > 9 13 S 0.83099536795691 0.00447596147706 0.12040940594161 32.065 > 13 14 S 0.83099536795691 0.50447596147706 0.12040940594161 32.065 > 13 15 S 0.83099536795691 0.00447596147706 0.62040940594161 32.065 > 13 16 S 0.83099536795691 0.50447596147706 0.62040940594161 32.065 > 13 17 S 0.66900463204309 0.25447596147706 0.37040940594161 32.065 > 17 18 S 0.66900463204309 0.75447596147706 0.37040940594161 32.065 > 17 19 S 0.66900463204309 0.25447596147706 0.87040940594161 32.065 > 17 20 S 0.66900463204309 0.75447596147706 0.87040940594161 32.065 > 17 21 S 0.83099536795691 0.24552403852294 0.12040940594161 32.065 > 21 22 S 0.83099536795691 0.74552403852294 0.12040940594161 32.065 > 21 23 S 0.83099536795691 0.24552403852294 0.62040940594161 32.065 > 21 24 S 0.83099536795691 0.74552403852294 0.62040940594161 32.065 > 21 25 S 0.33099536795691 0.00447596147706 0.12959059405839 32.065 > 25 26 S 0.33099536795691 0.50447596147706 0.12959059405839 32.065 > 25 27 S 0.33099536795691 0.00447596147706 0.62959059405839 32.065 > 25 28 S 0.33099536795691 0.50447596147706 0.62959059405839 32.065 > 25 29 S 0.16900463204309 0.49552403852294 0.37959059405839 32.065 > 29 30 S 0.16900463204309 0.99552403852294 0.37959059405839 32.065 > 29 31 S 0.16900463204309 0.49552403852294 0.87959059405839 32.065 > 29 32 S 0.16900463204309 0.99552403852294 0.87959059405839 32.065 > 29 33 S 0.92737829666269 0.37500000000000 0.37328050720617 32.065 > 33 34 S 0.92737829666269 0.87500000000000 0.37328050720617 32.065 > 33 35 S 0.92737829666269 0.37500000000000 0.87328050720617 32.065 > 33 36 S 0.92737829666269 0.87500000000000 0.87328050720617 32.065 > 33 37 S 0.57262170333731 0.12500000000000 0.12328050720617 32.065 > 37 38 S 0.57262170333731 0.62500000000000 0.12328050720617 32.065 > 37 39 S 0.57262170333731 0.12500000000000 0.62328050720617 32.065 > 37 40 S 0.57262170333731 0.62500000000000 0.62328050720617 32.065 > 37 41 S 0.07262170333731 0.12500000000000 0.12671949279383 32.065 > 41 42 S 0.07262170333731 0.62500000000000 0.12671949279383 32.065 > 41 43 S 0.07262170333731 0.12500000000000 0.62671949279383 32.065 > 41 44 S 0.07262170333731 0.62500000000000 0.62671949279383 32.065 > 41 45 S 0.42737829666269 0.37500000000000 0.37671949279383 32.065 > 45 46 S 0.42737829666269 0.87500000000000 0.37671949279383 32.065 > 45 47 S 0.42737829666269 0.37500000000000 0.87671949279383 32.065 > 45 48 S 0.42737829666269 0.87500000000000 0.87671949279383 32.065 > 45 49 S 0.08990094024079 0.37500000000000 0.11202922886363 32.065 > 49 50 S 0.08990094024079 0.87500000000000 0.11202922886363 32.065 > 49 51 S 0.08990094024079 0.37500000000000 0.61202922886363 32.065 > 49 52 S 0.08990094024079 0.87500000000000 0.61202922886363 32.065 > 49 53 S 0.41009905975921 0.12500000000000 0.36202922886363 32.065 > 53 54 S 0.41009905975921 0.62500000000000 0.36202922886363 32.065 > 53 55 S 0.41009905975921 0.12500000000000 0.86202922886363 32.065 > 53 56 S 0.41009905975921 0.62500000000000 0.86202922886363 32.065 > 53 57 S 0.91009905975921 0.12500000000000 0.38797077113637 32.065 > 57 58 S 0.91009905975921 0.62500000000000 0.38797077113637 32.065 > 57 59 S 0.91009905975921 0.12500000000000 0.88797077113637 32.065 > 57 60 S 0.91009905975921 0.62500000000000 0.88797077113637 32.065 > 57 61 S 0.58990094024079 0.37500000000000 0.13797077113637 32.065 > 61 62 S 0.58990094024079 0.87500000000000 0.13797077113637 32.065 > 61 63 S 0.58990094024079 0.37500000000000 0.63797077113637 32.065 > 61 64 S 0.58990094024079 0.87500000000000 0.63797077113637 32.065 > 61 65 Zn 0.09145498292221 0.37500000000000 0.29555963785052 65.380 > 65 66 Zn 0.09145498292221 0.87500000000000 0.29555963785052 65.380 > 65 67 Zn 0.09145498292221 0.37500000000000 0.79555963785052 65.380 > 65 68 Zn 0.09145498292221 0.87500000000000 0.79555963785052 65.380 > 65 69 Zn 0.40854501707779 0.12500000000000 0.04555963785052 65.380 > 69 70 Zn 0.40854501707779 0.62500000000000 0.04555963785052 65.380 > 69 71 Zn 0.40854501707779 0.12500000000000 0.54555963785052 65.380 > 69 72 Zn 0.40854501707779 0.62500000000000 0.54555963785052 65.380 > 69 73 Zn 0.90854501707779 0.12500000000000 0.20444036214948 65.380 > 73 74 Zn 0.90854501707779 0.62500000000000 0.20444036214948 65.380 > 73 75 Zn 0.90854501707779 0.12500000000000 0.70444036214948 65.380 > 73 76 Zn 0.90854501707779 0.62500000000000 0.70444036214948 65.380 > 73 77 Zn 0.59145498292221 0.37500000000000 0.45444036214948 65.380 > 77 78 Zn 0.59145498292221 0.87500000000000 0.45444036214948 65.380 > 77 79 Zn 0.59145498292221 0.37500000000000 0.95444036214948 65.380 > 77 80 Zn 0.59145498292221 0.87500000000000 0.95444036214948 65.380 > 77 81 Lu 0.50000000000000 0.25000000000000 0.25000000000000 174.967 > 81 82 Lu 0.50000000000000 0.75000000000000 0.25000000000000 174.967 > 81 83 Lu 0.50000000000000 0.25000000000000 0.75000000000000 174.967 > 81 84 Lu 0.50000000000000 0.75000000000000 0.75000000000000 174.967 > 81 85 Lu 0.00000000000000 0.25000000000000 0.00000000000000 174.967 > 85 86 Lu 0.00000000000000 0.75000000000000 0.00000000000000 174.967 > 85 87 Lu 0.00000000000000 0.25000000000000 0.50000000000000 174.967 > 85 88 Lu 0.00000000000000 0.75000000000000 0.50000000000000 174.967 > 85 89 Lu 0.50000000000000 0.00000000000000 0.25000000000000 174.967 > 89 90 Lu 0.50000000000000 0.50000000000000 0.25000000000000 174.967 > 89 91 Lu 0.50000000000000 0.00000000000000 0.75000000000000 174.967 > 89 92 Lu 0.50000000000000 0.50000000000000 0.75000000000000 174.967 > 89 93 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 93 94 Lu 0.00000000000000 0.50000000000000 0.00000000000000 174.967 > 93 95 Lu 0.00000000000000 0.00000000000000 0.50000000000000 174.967 > 93 96 Lu 0.00000000000000 0.50000000000000 0.50000000000000 174.967 > 93 97 Lu 0.26411959495994 0.37500000000000 0.00127234421936 174.967 > 97 98 Lu 0.26411959495994 0.87500000000000 0.00127234421936 174.967 > 97 99 Lu 0.26411959495994 0.37500000000000 0.50127234421936 174.967 > 97 100 Lu 0.26411959495994 0.87500000000000 0.50127234421936 174.967 > 97 101 Lu 0.23588040504006 0.12500000000000 0.25127234421936 174.967 > 101 102 Lu 0.23588040504006 0.62500000000000 0.25127234421936 174.967 > 101 103 Lu 0.23588040504006 0.12500000000000 0.75127234421936 174.967 > 101 104 Lu 0.23588040504006 0.62500000000000 0.75127234421936 174.967 > 101 105 Lu 0.73588040504006 0.12500000000000 0.49872765578064 174.967 > 105 106 Lu 0.73588040504006 0.62500000000000 0.49872765578064 174.967 > 105 107 Lu 0.73588040504006 0.12500000000000 0.99872765578064 174.967 > 105 108 Lu 0.73588040504006 0.62500000000000 0.99872765578064 174.967 > 105 109 Lu 0.76411959495994 0.37500000000000 0.24872765578064 174.967 > 109 110 Lu 0.76411959495994 0.87500000000000 0.24872765578064 174.967 > 109 111 Lu 0.76411959495994 0.37500000000000 0.74872765578064 174.967 > 109 112 Lu 0.76411959495994 0.87500000000000 0.74872765578064 174.967 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.2175475 0.0000000 0.0000000 0.0000000 6.3922321 0.0000000 0.0000000 0.0000000 6.3327806 -------------------------- Born effective charges -------------------------- 1 S -2.3333665 0.1752034 -0.3157397 0.1419697 -2.8046561 0.6509055 -0.3357702 0.7048143 -2.2761192 2 S -2.3333665 0.1752034 0.3157397 0.1419697 -2.8046561 -0.6509055 0.3357702 -0.7048143 -2.2761192 3 S -2.3333665 -0.1752034 -0.3157397 -0.1419697 -2.8046561 -0.6509055 -0.3357702 -0.7048143 -2.2761192 4 S -2.3333665 -0.1752034 0.3157397 -0.1419697 -2.8046561 0.6509055 0.3357702 0.7048143 -2.2761192 5 S -2.3333665 0.1752034 -0.3157397 0.1419697 -2.8046561 0.6509055 -0.3357702 0.7048143 -2.2761192 6 S -2.3333665 0.1752034 0.3157397 0.1419697 -2.8046561 -0.6509055 0.3357702 -0.7048143 -2.2761192 7 S -2.3333665 -0.1752034 -0.3157397 -0.1419697 -2.8046561 -0.6509055 -0.3357702 -0.7048143 -2.2761192 8 S -2.3333665 -0.1752034 0.3157397 -0.1419697 -2.8046561 0.6509055 0.3357702 0.7048143 -2.2761192 9 S -2.8049461 0.0000000 -0.7627763 0.0000000 -2.2598903 0.0000000 -0.7666196 0.0000000 -2.3339278 10 S -2.8049461 0.0000000 0.7627763 0.0000000 -2.2598903 0.0000000 0.7666196 0.0000000 -2.3339278 11 S -2.8049461 0.0000000 -0.7627763 0.0000000 -2.2598903 0.0000000 -0.7666196 0.0000000 -2.3339278 12 S -2.8049461 0.0000000 0.7627763 0.0000000 -2.2598903 0.0000000 0.7666196 0.0000000 -2.3339278 13 S -2.2815832 0.0000000 -0.0278046 0.0000000 -2.2394794 0.0000000 -0.0493671 0.0000000 -2.6767456 14 S -2.2815832 0.0000000 0.0278046 0.0000000 -2.2394794 0.0000000 0.0493671 0.0000000 -2.6767456 15 S -2.2815832 0.0000000 -0.0278046 0.0000000 -2.2394794 0.0000000 -0.0493671 0.0000000 -2.6767456 16 S -2.2815832 0.0000000 0.0278046 0.0000000 -2.2394794 0.0000000 0.0493671 0.0000000 -2.6767456 17 Zn 1.5749791 0.0000000 -0.0069171 0.0000000 1.6666132 0.0000000 0.0039743 0.0000000 2.2662770 18 Zn 1.5749791 0.0000000 0.0069171 0.0000000 1.6666132 0.0000000 -0.0039743 0.0000000 2.2662770 19 Zn 1.5749791 0.0000000 -0.0069171 0.0000000 1.6666132 0.0000000 0.0039743 0.0000000 2.2662770 20 Zn 1.5749791 0.0000000 0.0069171 0.0000000 1.6666132 0.0000000 -0.0039743 0.0000000 2.2662770 21 Lu 3.6149621 0.6188335 0.1902275 0.5787112 4.2205401 0.5086184 0.2120880 0.4072625 3.4564078 22 Lu 3.6149621 0.6188335 -0.1902275 0.5787112 4.2205401 -0.5086184 -0.2120880 -0.4072625 3.4564078 23 Lu 3.6149621 -0.6188335 0.1902275 -0.5787112 4.2205401 -0.5086184 0.2120880 -0.4072625 3.4564078 24 Lu 3.6149621 -0.6188335 -0.1902275 -0.5787112 4.2205401 0.5086184 -0.2120880 0.4072625 3.4564078 25 Lu 4.5633210 0.0000000 0.1903076 0.0000000 4.2215286 0.0000000 0.1085013 0.0000000 3.8402270 26 Lu 4.5633210 0.0000000 -0.1903076 0.0000000 4.2215286 0.0000000 -0.1085013 0.0000000 3.8402270 27 Lu 4.5633210 0.0000000 0.1903076 0.0000000 4.2215286 0.0000000 0.1085013 0.0000000 3.8402270 28 Lu 4.5633210 0.0000000 -0.1903076 0.0000000 4.2215286 0.0000000 -0.1085013 0.0000000 3.8402270 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000007 (xxx) -0.00000007 (xxx) -0.00000007 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 7 8 ] 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: 0.49, Number of G-points: 293, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.121 ( 0.000 0.000 0.000) 0.000 1.376 ( 0.000 0.000 0.000) 0.000 1.474 ( 0.000 0.000 0.000) 0.000 1.501 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.644 ( 0.000 0.000 0.000) 0.000 1.796 ( 0.000 0.000 0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 1.998 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.187 ( 0.000 0.000 0.000) 0.000 2.213 ( 0.000 0.000 0.000) 0.000 2.228 ( 0.000 0.000 0.000) 0.000 2.251 ( 0.000 0.000 0.000) 0.000 2.304 ( 0.000 0.000 0.000) 0.000 2.388 ( 0.000 0.000 0.000) 0.000 2.483 ( 0.000 0.000 0.000) 0.000 2.569 ( 0.000 0.000 0.000) 0.000 2.821 ( 0.000 0.000 0.000) 0.000 2.831 ( 0.000 0.000 0.000) 0.000 2.952 ( 0.000 0.000 0.000) 0.000 3.026 ( 0.000 0.000 0.000) 0.000 3.149 ( 0.000 0.000 0.000) 0.000 3.578 ( 0.000 0.000 0.000) 0.000 3.630 ( 0.000 0.000 0.000) 0.000 4.151 ( 0.000 0.000 0.000) 0.000 4.199 ( 0.000 0.000 0.000) 0.000 4.218 ( 0.000 0.000 0.000) 0.000 4.248 ( 0.000 0.000 0.000) 0.000 4.397 ( 0.000 0.000 0.000) 0.000 4.466 ( 0.000 0.000 0.000) 0.000 4.791 ( 0.000 0.000 0.000) 0.000 5.252 ( 0.000 0.000 0.000) 0.000 5.848 ( 0.000 0.000 0.000) 0.000 5.911 ( 0.000 0.000 0.000) 0.000 5.912 ( 0.000 0.000 0.000) 0.000 5.956 ( 0.000 0.000 0.000) 0.000 6.163 ( 0.000 0.000 0.000) 0.000 6.167 ( 0.000 0.000 0.000) 0.000 6.218 ( 0.000 0.000 0.000) 0.000 6.423 ( 0.000 0.000 0.000) 0.000 6.628 ( 0.000 0.000 0.000) 0.000 6.642 ( 0.000 0.000 0.000) 0.000 6.669 ( 0.000 0.000 0.000) 0.000 6.672 ( 0.000 0.000 0.000) 0.000 6.699 ( 0.000 0.000 0.000) 0.000 6.717 ( 0.000 0.000 0.000) 0.000 6.751 ( 0.000 0.000 0.000) 0.000 6.774 ( 0.000 0.000 0.000) 0.000 6.831 ( 0.000 0.000 0.000) 0.000 6.859 ( 0.000 0.000 0.000) 0.000 6.930 ( 0.000 0.000 0.000) 0.000 6.954 ( 0.000 0.000 0.000) 0.000 6.995 ( 0.000 0.000 0.000) 0.000 7.085 ( 0.000 0.000 0.000) 0.000 7.111 ( 0.000 0.000 0.000) 0.000 7.127 ( 0.000 0.000 0.000) 0.000 7.221 ( 0.000 0.000 0.000) 0.000 7.324 ( 0.000 0.000 0.000) 0.000 7.477 ( 0.000 0.000 0.000) 0.000 7.487 ( 0.000 0.000 0.000) 0.000 7.680 ( 0.000 0.000 0.000) 0.000 7.743 ( 0.000 0.000 0.000) 0.000 8.039 ( 0.000 0.000 0.000) 0.000 8.057 ( 0.000 0.000 0.000) 0.000 8.465 ( 0.000 0.000 0.000) 0.000 8.845 ( 0.000 0.000 0.000) 0.000 8.875 ( 0.000 0.000 0.000) 0.000 8.918 ( 0.000 0.000 0.000) 0.000 9.012 ( 0.000 0.000 0.000) 0.000 9.232 ( 0.000 0.000 0.000) 0.000 9.346 ( 0.000 0.000 0.000) 0.000 9.518 ( 0.000 0.000 0.000) 0.000 9.885 ( 0.000 0.000 0.000) 0.000 9.909 ( 0.000 0.000 0.000) 0.000 10.036 ( 0.000 0.000 0.000) 0.000 10.195 ( 0.000 0.000 0.000) 0.000 10.580 ( 0.000 0.000 0.000) 0.000 10.602 ( 0.000 0.000 0.000) 0.000 10.945 ( 0.000 0.000 0.000) 0.000 11.212 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.25 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( 21.048 0.000 0.000) 21.048 0.465 ( 23.579 0.000 0.000) 23.579 0.797 ( 40.243 0.000 0.000) 40.243 1.055 ( -9.051 0.000 0.000) 9.051 1.253 ( -15.249 0.000 0.000) 15.249 1.352 ( 1.203 0.000 0.000) 1.203 1.481 ( -2.113 0.000 0.000) 2.113 1.700 ( 3.428 0.000 0.000) 3.428 1.777 ( 10.139 0.000 0.000) 10.139 1.783 ( -1.325 0.000 0.000) 1.325 1.886 ( 7.099 0.000 0.000) 7.099 1.961 ( -6.148 0.000 0.000) 6.148 2.110 ( 0.125 0.000 0.000) 0.125 2.174 ( -3.047 0.000 0.000) 3.047 2.183 ( -4.598 0.000 0.000) 4.598 2.204 ( 1.653 0.000 0.000) 1.653 2.258 ( 0.731 0.000 0.000) 0.731 2.301 ( -0.650 0.000 0.000) 0.650 2.342 ( -24.788 0.000 0.000) 24.788 2.394 ( -3.217 0.000 0.000) 3.217 2.551 ( -0.956 0.000 0.000) 0.956 2.590 ( 0.859 0.000 0.000) 0.859 2.828 ( 0.953 0.000 0.000) 0.953 3.016 ( -9.638 0.000 0.000) 9.638 3.032 ( 1.023 0.000 0.000) 1.023 3.096 ( 2.007 0.000 0.000) 2.007 3.759 ( 15.341 0.000 0.000) 15.341 3.788 ( 12.539 0.000 0.000) 12.539 4.053 ( -4.098 0.000 0.000) 4.098 4.189 ( -6.105 0.000 0.000) 6.105 4.216 ( -8.337 0.000 0.000) 8.337 4.323 ( -1.902 0.000 0.000) 1.902 4.376 ( 4.544 0.000 0.000) 4.544 4.618 ( 2.251 0.000 0.000) 2.251 4.826 ( 7.028 0.000 0.000) 7.028 5.198 ( -6.386 0.000 0.000) 6.386 5.849 ( 0.498 0.000 0.000) 0.498 5.900 ( -1.269 0.000 0.000) 1.269 5.952 ( 3.275 0.000 0.000) 3.275 5.970 ( 1.399 0.000 0.000) 1.399 6.151 ( -1.253 0.000 0.000) 1.253 6.197 ( -2.158 0.000 0.000) 2.158 6.445 ( 2.324 0.000 0.000) 2.324 6.600 ( -4.415 0.000 0.000) 4.415 6.629 ( 0.095 0.000 0.000) 0.095 6.657 ( -1.305 0.000 0.000) 1.305 6.659 ( -0.621 0.000 0.000) 0.621 6.672 ( -2.053 0.000 0.000) 2.053 6.722 ( 2.292 0.000 0.000) 2.292 6.738 ( 1.101 0.000 0.000) 1.101 6.754 ( 0.435 0.000 0.000) 0.435 6.853 ( 2.550 0.000 0.000) 2.550 6.860 ( -4.272 0.000 0.000) 4.272 6.958 ( 7.222 0.000 0.000) 7.222 6.972 ( -2.289 0.000 0.000) 2.289 7.017 ( 3.540 0.000 0.000) 3.540 7.093 ( 0.618 0.000 0.000) 0.618 7.109 ( -0.251 0.000 0.000) 0.251 7.115 ( -1.236 0.000 0.000) 1.236 7.234 ( -6.803 0.000 0.000) 6.803 7.259 ( 3.777 0.000 0.000) 3.777 7.449 ( -3.827 0.000 0.000) 3.827 7.556 ( 5.775 0.000 0.000) 5.775 7.719 ( 3.968 0.000 0.000) 3.968 7.721 ( -2.276 0.000 0.000) 2.276 7.961 ( -6.796 0.000 0.000) 6.796 8.067 ( 1.099 0.000 0.000) 1.099 8.151 ( -2.579 0.000 0.000) 2.579 8.535 ( 6.060 0.000 0.000) 6.060 8.769 ( -5.188 0.000 0.000) 5.188 8.930 ( 2.951 0.000 0.000) 2.951 8.956 ( 3.704 0.000 0.000) 3.704 9.003 ( -0.916 0.000 0.000) 0.916 9.154 ( -5.661 0.000 0.000) 5.661 9.430 ( 6.252 0.000 0.000) 6.252 9.664 ( -4.838 0.000 0.000) 4.838 9.910 ( 2.121 0.000 0.000) 2.121 10.004 ( -2.594 0.000 0.000) 2.594 10.246 ( 4.366 0.000 0.000) 4.366 10.377 ( -1.165 0.000 0.000) 1.165 10.581 ( 0.274 0.000 0.000) 0.274 10.670 ( -4.751 0.000 0.000) 4.751 11.016 ( 5.584 0.000 0.000) 5.584 11.188 ( -2.495 0.000 0.000) 2.495 ======================= Grid point 2 (3/60) ======================= q-point: (-0.50 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( -17.487 0.000 0.000) 17.487 0.789 ( 17.487 0.000 0.000) 17.487 0.886 ( -20.049 0.000 0.000) 20.049 0.886 ( 20.049 0.000 0.000) 20.049 1.419 ( -4.202 0.000 0.000) 4.202 1.419 ( 4.202 0.000 0.000) 4.202 1.560 ( -35.062 0.000 0.000) 35.062 1.560 ( 35.062 0.000 0.000) 35.062 1.750 ( -2.064 0.000 0.000) 2.064 1.750 ( 2.064 0.000 0.000) 2.064 1.961 ( -10.138 0.000 0.000) 10.138 1.961 ( 10.138 0.000 0.000) 10.138 2.052 ( -8.818 0.000 0.000) 8.818 2.052 ( 8.818 0.000 0.000) 8.818 2.127 ( -1.533 0.000 0.000) 1.533 2.127 ( 1.533 0.000 0.000) 1.533 2.279 ( -1.354 0.000 0.000) 1.354 2.279 ( 1.354 0.000 0.000) 1.354 2.303 ( -5.621 0.000 0.000) 5.621 2.303 ( 5.621 0.000 0.000) 5.621 2.583 ( -1.724 0.000 0.000) 1.724 2.583 ( 1.724 0.000 0.000) 1.724 2.874 ( -4.591 0.000 0.000) 4.591 2.874 ( 4.591 0.000 0.000) 4.591 3.073 ( -2.778 0.000 0.000) 2.778 3.073 ( 2.778 0.000 0.000) 2.778 3.993 ( -5.245 0.000 0.000) 5.245 3.993 ( 5.245 0.000 0.000) 5.245 4.022 ( -11.036 0.000 0.000) 11.036 4.022 ( 11.036 0.000 0.000) 11.036 4.174 ( -6.369 0.000 0.000) 6.369 4.174 ( 6.369 0.000 0.000) 6.369 4.537 ( -7.898 0.000 0.000) 7.898 4.537 ( 7.898 0.000 0.000) 7.898 5.027 ( -10.995 0.000 0.000) 10.995 5.027 ( 10.995 0.000 0.000) 10.995 5.870 ( -1.567 0.000 0.000) 1.567 5.870 ( 1.567 0.000 0.000) 1.567 5.992 ( -0.051 0.000 0.000) 0.051 5.992 ( 0.051 0.000 0.000) 0.051 6.150 ( -1.790 0.000 0.000) 1.790 6.150 ( 1.790 0.000 0.000) 1.790 6.510 ( -4.334 0.000 0.000) 4.334 6.510 ( 4.334 0.000 0.000) 4.334 6.636 ( -0.748 0.000 0.000) 0.748 6.636 ( 0.748 0.000 0.000) 0.748 6.654 ( -0.185 0.000 0.000) 0.185 6.654 ( 0.185 0.000 0.000) 0.185 6.755 ( -0.492 0.000 0.000) 0.492 6.755 ( 0.492 0.000 0.000) 0.492 6.781 ( -3.799 0.000 0.000) 3.799 6.781 ( 3.799 0.000 0.000) 3.799 6.914 ( -3.474 0.000 0.000) 3.474 6.914 ( 3.474 0.000 0.000) 3.474 7.076 ( -2.607 0.000 0.000) 2.607 7.076 ( 2.607 0.000 0.000) 2.607 7.098 ( -7.277 0.000 0.000) 7.277 7.098 ( 7.277 0.000 0.000) 7.277 7.104 ( -0.475 0.000 0.000) 0.475 7.104 ( 0.475 0.000 0.000) 0.475 7.353 ( -5.610 0.000 0.000) 5.610 7.353 ( 5.610 0.000 0.000) 5.610 7.656 ( -4.472 0.000 0.000) 4.472 7.656 ( 4.472 0.000 0.000) 4.472 7.825 ( -6.786 0.000 0.000) 6.786 7.825 ( 6.786 0.000 0.000) 6.786 8.101 ( -2.359 0.000 0.000) 2.359 8.101 ( 2.359 0.000 0.000) 2.359 8.658 ( -6.333 0.000 0.000) 6.333 8.658 ( 6.333 0.000 0.000) 6.333 8.976 ( -1.923 0.000 0.000) 1.923 8.976 ( 1.923 0.000 0.000) 1.923 9.046 ( -5.411 0.000 0.000) 5.411 9.046 ( 5.411 0.000 0.000) 5.411 9.553 ( -6.405 0.000 0.000) 6.405 9.553 ( 6.405 0.000 0.000) 6.405 9.954 ( -2.481 0.000 0.000) 2.481 9.954 ( 2.481 0.000 0.000) 2.481 10.330 ( -3.806 0.000 0.000) 3.806 10.330 ( 3.806 0.000 0.000) 3.806 10.601 ( -2.154 0.000 0.000) 2.154 10.601 ( 2.154 0.000 0.000) 2.154 11.118 ( -4.693 0.000 0.000) 4.693 11.118 ( 4.693 0.000 0.000) 4.693 ======================= Grid point 5 (4/60) ======================= 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( 0.000 21.689 0.000) 21.689 0.428 ( 0.000 22.502 0.000) 22.502 0.830 ( 0.000 43.246 0.000) 43.246 1.253 ( 0.000 12.182 0.000) 12.182 1.446 ( 0.000 6.404 0.000) 6.404 1.465 ( 0.000 -0.737 0.000) 0.737 1.604 ( 0.000 7.136 0.000) 7.136 1.617 ( 0.000 -2.730 0.000) 2.730 1.639 ( 0.000 2.859 0.000) 2.859 1.788 ( 0.000 0.048 0.000) 0.048 1.831 ( 0.000 1.091 0.000) 1.091 2.026 ( 0.000 2.097 0.000) 2.097 2.100 ( 0.000 -6.397 0.000) 6.397 2.121 ( 0.000 1.114 0.000) 1.114 2.171 ( 0.000 -0.984 0.000) 0.984 2.272 ( 0.000 -2.661 0.000) 2.661 2.287 ( 0.000 3.070 0.000) 3.070 2.397 ( 0.000 7.118 0.000) 7.118 2.434 ( 0.000 3.830 0.000) 3.830 2.472 ( 0.000 -0.649 0.000) 0.649 2.550 ( 0.000 -2.046 0.000) 2.046 2.822 ( 0.000 2.416 0.000) 2.416 2.901 ( 0.000 5.235 0.000) 5.235 3.003 ( 0.000 5.461 0.000) 5.461 3.018 ( 0.000 0.487 0.000) 0.487 3.317 ( 0.000 7.838 0.000) 7.838 3.534 ( 0.000 -4.514 0.000) 4.514 3.547 ( 0.000 -8.892 0.000) 8.892 4.075 ( 0.000 -8.096 0.000) 8.096 4.168 ( 0.000 -4.931 0.000) 4.931 4.210 ( 0.000 -4.231 0.000) 4.231 4.242 ( 0.000 4.575 0.000) 4.575 4.388 ( 0.000 -0.805 0.000) 0.805 4.404 ( 0.000 -6.406 0.000) 6.406 4.740 ( 0.000 -5.184 0.000) 5.184 5.197 ( 0.000 -5.760 0.000) 5.760 5.877 ( 0.000 2.848 0.000) 2.848 5.936 ( 0.000 2.394 0.000) 2.394 5.954 ( 0.000 3.825 0.000) 3.825 6.136 ( 0.000 -1.716 0.000) 1.716 6.218 ( 0.000 5.182 0.000) 5.182 6.264 ( 0.000 3.638 0.000) 3.638 6.427 ( 0.000 0.315 0.000) 0.315 6.634 ( 0.000 0.441 0.000) 0.441 6.639 ( 0.000 -0.279 0.000) 0.279 6.662 ( 0.000 -0.310 0.000) 0.310 6.693 ( 0.000 2.102 0.000) 2.102 6.713 ( 0.000 1.289 0.000) 1.289 6.733 ( 0.000 1.686 0.000) 1.686 6.750 ( 0.000 -0.010 0.000) 0.010 6.763 ( 0.000 -0.648 0.000) 0.648 6.817 ( 0.000 -1.264 0.000) 1.264 6.862 ( 0.000 0.377 0.000) 0.377 6.929 ( 0.000 -0.454 0.000) 0.454 6.948 ( 0.000 1.807 0.000) 1.807 7.028 ( 0.000 3.347 0.000) 3.347 7.074 ( 0.000 -0.119 0.000) 0.119 7.087 ( 0.000 -6.711 0.000) 6.711 7.093 ( 0.000 -1.912 0.000) 1.912 7.204 ( 0.000 2.621 0.000) 2.621 7.286 ( 0.000 -4.406 0.000) 4.406 7.390 ( 0.000 -4.393 0.000) 4.393 7.457 ( 0.000 -2.100 0.000) 2.100 7.654 ( 0.000 8.343 0.000) 8.343 7.718 ( 0.000 -2.746 0.000) 2.746 7.812 ( 0.000 11.372 0.000) 11.372 8.045 ( 0.000 -0.591 0.000) 0.591 8.056 ( 0.000 1.518 0.000) 1.518 8.844 ( 0.000 -0.065 0.000) 0.065 8.909 ( 0.000 -0.971 0.000) 0.971 8.933 ( 0.000 5.264 0.000) 5.264 8.985 ( 0.000 -2.609 0.000) 2.609 9.210 ( 0.000 -2.255 0.000) 2.255 9.342 ( 0.000 -0.451 0.000) 0.451 9.540 ( 0.000 2.146 0.000) 2.146 9.847 ( 0.000 -2.996 0.000) 2.996 9.941 ( 0.000 3.244 0.000) 3.244 9.983 ( 0.000 2.912 0.000) 2.912 10.034 ( 0.000 -0.096 0.000) 0.096 10.198 ( 0.000 -0.076 0.000) 0.076 10.595 ( 0.000 2.046 0.000) 2.046 10.605 ( 0.000 0.435 0.000) 0.435 10.920 ( 0.000 -2.600 0.000) 2.600 11.181 ( 0.000 -3.224 0.000) 3.224 ======================= Grid point 6 (5/60) ======================= q-point: ( 0.25 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 14.964 13.977 0.000) 20.476 0.627 ( 16.939 14.859 0.000) 22.533 1.142 ( 25.194 30.209 0.000) 39.336 1.166 ( -10.589 9.737 0.000) 14.385 1.288 ( -12.166 3.843 0.000) 12.759 1.424 ( 1.700 6.625 0.000) 6.840 1.580 ( -2.188 7.878 0.000) 8.176 1.676 ( 3.380 -2.579 0.000) 4.252 1.733 ( 2.999 -2.867 0.000) 4.149 1.807 ( 4.416 1.765 0.000) 4.756 1.871 ( 4.115 -0.638 0.000) 4.165 2.004 ( -3.567 3.022 0.000) 4.675 2.063 ( -3.359 -5.622 0.000) 6.549 2.146 ( 1.803 3.008 0.000) 3.507 2.188 ( 2.912 -0.540 0.000) 2.962 2.262 ( -1.738 -2.329 0.000) 2.905 2.297 ( 1.333 3.295 0.000) 3.555 2.311 ( -4.323 6.788 0.000) 8.047 2.387 ( -21.429 5.610 0.000) 22.152 2.442 ( -2.246 3.955 0.000) 4.549 2.546 ( -4.953 0.131 0.000) 4.955 2.563 ( 0.743 -2.346 0.000) 2.461 2.870 ( 0.891 4.010 0.000) 4.107 2.992 ( -2.873 0.062 0.000) 2.874 3.124 ( 1.612 3.117 0.000) 3.510 3.155 ( -7.731 8.044 0.000) 11.157 3.715 ( 15.079 -4.523 0.000) 15.743 3.726 ( 12.437 -6.627 0.000) 14.092 4.037 ( -2.369 -2.597 0.000) 3.515 4.135 ( -7.974 -5.121 0.000) 9.477 4.207 ( -1.081 -9.302 0.000) 9.365 4.210 ( -6.401 -1.387 0.000) 6.550 4.338 ( 7.867 -0.938 0.000) 7.923 4.562 ( 1.935 -5.489 0.000) 5.820 4.781 ( 7.095 -4.558 0.000) 8.433 5.138 ( -6.127 -5.804 0.000) 8.440 5.882 ( 0.791 3.210 0.000) 3.306 5.944 ( -1.195 3.860 0.000) 4.041 5.971 ( 2.935 1.856 0.000) 3.473 6.049 ( -3.872 3.360 0.000) 5.127 6.203 ( -1.227 5.202 0.000) 5.345 6.232 ( -2.089 3.697 0.000) 4.247 6.476 ( 3.082 1.856 0.000) 3.598 6.599 ( -2.812 0.422 0.000) 2.843 6.645 ( -0.192 -0.749 0.000) 0.773 6.648 ( -1.956 0.161 0.000) 1.962 6.676 ( -2.837 2.593 0.000) 3.843 6.678 ( -0.563 1.466 0.000) 1.571 6.729 ( 0.714 0.331 0.000) 0.787 6.729 ( -0.329 -0.277 0.000) 0.430 6.765 ( 1.809 1.090 0.000) 2.112 6.839 ( 2.640 -1.124 0.000) 2.869 6.883 ( -3.514 1.497 0.000) 3.820 6.956 ( 6.779 -0.239 0.000) 6.783 6.958 ( -1.870 -0.469 0.000) 1.928 7.053 ( 2.504 1.180 0.000) 2.768 7.086 ( 1.127 1.342 0.000) 1.753 7.091 ( -0.197 -1.949 0.000) 1.959 7.117 ( 2.458 -3.827 0.000) 4.548 7.202 ( 0.341 -0.080 0.000) 0.351 7.220 ( -5.901 -1.856 0.000) 6.186 7.354 ( -3.769 -8.028 0.000) 8.869 7.536 ( 5.580 -2.152 0.000) 5.980 7.695 ( -2.247 -2.624 0.000) 3.455 7.807 ( 7.955 -2.403 0.000) 8.310 7.834 ( 1.914 9.434 0.000) 9.626 8.055 ( 1.053 -0.274 0.000) 1.088 8.067 ( 1.234 1.047 0.000) 1.619 8.821 ( -1.677 3.529 0.000) 3.907 8.923 ( -1.648 1.780 0.000) 2.426 8.953 ( 1.550 3.005 0.000) 3.381 8.955 ( -2.034 -0.699 0.000) 2.151 9.137 ( -16.066 21.040 0.000) 26.473 9.141 ( -4.986 -1.130 0.000) 5.112 9.423 ( 6.287 -0.779 0.000) 6.335 9.673 ( -6.133 0.701 0.000) 6.173 9.918 ( 2.079 1.043 0.000) 2.326 10.006 ( -2.305 0.344 0.000) 2.331 10.243 ( 3.889 -0.713 0.000) 3.954 10.308 ( 5.655 -5.669 0.000) 8.007 10.592 ( -0.226 1.671 0.000) 1.686 10.614 ( -0.709 -2.050 0.000) 2.169 10.977 ( 5.468 -3.254 0.000) 6.363 11.156 ( -2.593 -3.287 0.000) 4.187 ======================= Grid point 7 (6/60) ======================= q-point: (-0.50 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( -16.387 9.080 0.000) 18.734 0.891 ( 16.387 9.080 0.000) 18.734 0.970 ( -17.325 8.353 0.000) 19.234 0.970 ( 17.325 8.353 0.000) 19.234 1.488 ( -2.791 6.662 0.000) 7.223 1.488 ( 2.791 6.662 0.000) 7.223 1.719 ( -2.241 0.264 0.000) 2.256 1.719 ( 2.241 0.264 0.000) 2.256 1.756 ( -22.724 14.860 0.000) 27.152 1.756 ( 22.724 14.860 0.000) 27.152 1.934 ( -4.997 -2.024 0.000) 5.391 1.934 ( 4.997 -2.024 0.000) 5.391 2.003 ( -0.825 -1.535 0.000) 1.743 2.003 ( 0.825 -1.535 0.000) 1.743 2.194 ( -3.813 2.118 0.000) 4.362 2.194 ( 3.813 2.118 0.000) 4.362 2.258 ( -2.436 1.755 0.000) 3.002 2.258 ( 2.436 1.755 0.000) 3.002 2.363 ( -5.041 4.199 0.000) 6.560 2.363 ( 5.041 4.199 0.000) 6.560 2.557 ( -1.357 -2.398 0.000) 2.755 2.557 ( 1.357 -2.398 0.000) 2.755 2.914 ( -3.847 3.140 0.000) 4.966 2.914 ( 3.847 3.140 0.000) 4.966 3.110 ( -1.211 4.170 0.000) 4.343 3.110 ( 1.211 4.170 0.000) 4.343 3.947 ( -5.517 -7.381 0.000) 9.215 3.947 ( 5.517 -7.381 0.000) 9.215 3.972 ( -2.915 -2.815 0.000) 4.053 3.972 ( 2.915 -2.815 0.000) 4.053 4.146 ( -1.014 -2.733 0.000) 2.915 4.146 ( 1.014 -2.733 0.000) 2.915 4.489 ( -7.084 -4.375 0.000) 8.326 4.489 ( 7.084 -4.375 0.000) 8.326 4.974 ( -10.491 -5.316 0.000) 11.761 4.974 ( 10.491 -5.316 0.000) 11.761 5.910 ( -1.947 3.731 0.000) 4.209 5.910 ( 1.947 3.731 0.000) 4.209 6.015 ( -1.228 1.782 0.000) 2.164 6.015 ( 1.228 1.782 0.000) 2.164 6.197 ( -1.054 4.691 0.000) 4.808 6.197 ( 1.054 4.691 0.000) 4.808 6.537 ( -3.375 2.544 0.000) 4.226 6.537 ( 3.375 2.544 0.000) 4.226 6.628 ( -0.290 -1.670 0.000) 1.695 6.628 ( 0.290 -1.670 0.000) 1.695 6.665 ( -0.609 2.399 0.000) 2.476 6.665 ( 0.609 2.399 0.000) 2.476 6.735 ( -0.244 -0.999 0.000) 1.028 6.735 ( 0.244 -0.999 0.000) 1.028 6.815 ( -3.342 2.151 0.000) 3.974 6.815 ( 3.342 2.151 0.000) 3.974 6.902 ( -3.502 -0.773 0.000) 3.587 6.902 ( 3.502 -0.773 0.000) 3.587 7.080 ( -4.386 -1.270 0.000) 4.566 7.080 ( 4.386 -1.270 0.000) 4.566 7.083 ( -0.090 -1.286 0.000) 1.289 7.083 ( 0.090 -1.286 0.000) 1.289 7.133 ( -0.086 3.744 0.000) 3.745 7.133 ( 0.086 3.744 0.000) 3.745 7.259 ( -5.236 -7.833 0.000) 9.422 7.259 ( 5.236 -7.833 0.000) 9.422 7.633 ( -4.272 -2.463 0.000) 4.931 7.633 ( 4.272 -2.463 0.000) 4.931 7.864 ( -0.475 3.369 0.000) 3.403 7.864 ( 0.475 3.369 0.000) 3.403 8.077 ( -0.728 0.099 0.000) 0.734 8.077 ( 0.728 0.099 0.000) 0.734 8.818 ( -2.641 10.071 0.000) 10.411 8.818 ( 2.641 10.071 0.000) 10.411 8.974 ( -0.054 -0.056 0.000) 0.078 8.974 ( 0.054 -0.056 0.000) 0.078 9.060 ( -2.516 3.022 0.000) 3.933 9.060 ( 2.516 3.022 0.000) 3.933 9.550 ( -6.744 -0.428 0.000) 6.758 9.550 ( 6.744 -0.428 0.000) 6.758 9.961 ( -2.359 0.794 0.000) 2.489 9.961 ( 2.359 0.794 0.000) 2.489 10.315 ( -2.860 -1.935 0.000) 3.453 10.315 ( 2.860 -1.935 0.000) 3.453 10.594 ( -0.611 0.215 0.000) 0.648 10.594 ( 0.611 0.215 0.000) 0.648 11.083 ( -4.948 -3.470 0.000) 6.043 11.083 ( 4.948 -3.470 0.000) 6.043 ======================= Grid point 10 (7/60) ======================= 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 0.000 19.844 0.000) 19.844 0.833 ( 0.000 20.269 0.000) 20.269 1.461 ( 0.000 0.664 0.000) 0.664 1.485 ( 0.000 8.403 0.000) 8.403 1.555 ( 0.000 -1.734 0.000) 1.734 1.568 ( 0.000 5.788 0.000) 5.788 1.574 ( 0.000 22.372 0.000) 22.372 1.638 ( 0.000 -1.420 0.000) 1.420 1.676 ( 0.000 10.068 0.000) 10.068 1.846 ( 0.000 0.432 0.000) 0.432 1.885 ( 0.000 8.485 0.000) 8.485 2.031 ( 0.000 -2.088 0.000) 2.088 2.062 ( 0.000 4.588 0.000) 4.588 2.156 ( 0.000 2.183 0.000) 2.183 2.166 ( 0.000 0.598 0.000) 0.598 2.212 ( 0.000 -3.776 0.000) 3.776 2.353 ( 0.000 3.832 0.000) 3.832 2.471 ( 0.000 0.264 0.000) 0.264 2.484 ( 0.000 -3.343 0.000) 3.343 2.515 ( 0.000 5.154 0.000) 5.154 2.515 ( 0.000 2.722 0.000) 2.722 2.930 ( 0.000 8.750 0.000) 8.750 3.019 ( 0.000 7.833 0.000) 7.833 3.082 ( 0.000 6.874 0.000) 6.874 3.152 ( 0.000 9.783 0.000) 9.783 3.296 ( 0.000 -17.821 0.000) 17.821 3.416 ( 0.000 -7.840 0.000) 7.840 3.489 ( 0.000 9.948 0.000) 9.948 3.860 ( 0.000 -14.190 0.000) 14.190 4.044 ( 0.000 -8.117 0.000) 8.117 4.088 ( 0.000 -8.354 0.000) 8.354 4.238 ( 0.000 -10.800 0.000) 10.800 4.371 ( 0.000 9.135 0.000) 9.135 4.378 ( 0.000 0.130 0.000) 0.130 4.616 ( 0.000 -7.308 0.000) 7.308 5.042 ( 0.000 -10.470 0.000) 10.470 5.941 ( 0.000 3.592 0.000) 3.592 5.987 ( 0.000 2.591 0.000) 2.591 6.032 ( 0.000 3.861 0.000) 3.861 6.112 ( 0.000 -0.815 0.000) 0.815 6.333 ( 0.000 3.299 0.000) 3.299 6.346 ( 0.000 8.052 0.000) 8.052 6.428 ( 0.000 -0.409 0.000) 0.409 6.634 ( 0.000 -0.173 0.000) 0.173 6.639 ( 0.000 0.083 0.000) 0.083 6.676 ( 0.000 2.125 0.000) 2.125 6.737 ( 0.000 0.983 0.000) 0.983 6.743 ( 0.000 -0.857 0.000) 0.857 6.745 ( 0.000 3.092 0.000) 3.092 6.770 ( 0.000 1.723 0.000) 1.723 6.772 ( 0.000 0.253 0.000) 0.253 6.802 ( 0.000 1.591 0.000) 1.591 6.871 ( 0.000 0.443 0.000) 0.443 6.912 ( 0.000 -1.071 0.000) 1.071 6.945 ( 0.000 -6.840 0.000) 6.840 6.949 ( 0.000 -2.112 0.000) 2.112 7.041 ( 0.000 -3.478 0.000) 3.478 7.105 ( 0.000 4.526 0.000) 4.526 7.106 ( 0.000 3.284 0.000) 3.284 7.173 ( 0.000 -6.378 0.000) 6.378 7.294 ( 0.000 6.046 0.000) 6.046 7.327 ( 0.000 -2.951 0.000) 2.951 7.400 ( 0.000 -3.884 0.000) 3.884 7.643 ( 0.000 -5.048 0.000) 5.048 7.816 ( 0.000 8.693 0.000) 8.693 8.027 ( 0.000 10.080 0.000) 10.080 8.062 ( 0.000 2.638 0.000) 2.638 8.081 ( 0.000 0.614 0.000) 0.614 8.846 ( 0.000 0.485 0.000) 0.485 8.886 ( 0.000 -1.237 0.000) 1.237 8.929 ( 0.000 -3.031 0.000) 3.031 9.021 ( 0.000 2.025 0.000) 2.025 9.168 ( 0.000 -0.612 0.000) 0.612 9.326 ( 0.000 -1.394 0.000) 1.394 9.590 ( 0.000 3.035 0.000) 3.035 9.785 ( 0.000 -3.479 0.000) 3.479 10.014 ( 0.000 4.022 0.000) 4.022 10.038 ( 0.000 2.719 0.000) 2.719 10.039 ( 0.000 0.772 0.000) 0.772 10.176 ( 0.000 -2.341 0.000) 2.341 10.623 ( 0.000 1.631 0.000) 1.631 10.672 ( 0.000 6.168 0.000) 6.168 10.851 ( 0.000 -4.545 0.000) 4.545 11.094 ( 0.000 -5.859 0.000) 5.859 ======================= Grid point 11 (8/60) ======================= q-point: ( 0.25 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 7.229 16.403 0.000) 17.925 0.942 ( 10.226 17.266 0.000) 20.067 1.344 ( -12.943 8.339 0.000) 15.397 1.364 ( -8.544 4.478 0.000) 9.646 1.526 ( 1.492 1.481 0.000) 2.102 1.608 ( -1.791 -1.831 0.000) 2.561 1.615 ( 0.820 -2.894 0.000) 3.008 1.665 ( 1.328 -4.183 0.000) 4.389 1.797 ( 15.808 31.215 0.000) 34.989 1.889 ( 3.860 2.586 0.000) 4.646 1.892 ( 1.557 6.375 0.000) 6.562 2.024 ( -1.821 -0.939 0.000) 2.049 2.035 ( -2.399 4.308 0.000) 4.931 2.163 ( 0.380 0.650 0.000) 0.753 2.210 ( -0.479 -2.501 0.000) 2.547 2.236 ( 7.045 3.418 0.000) 7.831 2.365 ( 1.599 3.670 0.000) 4.004 2.437 ( -4.650 6.039 0.000) 7.622 2.477 ( 0.097 0.579 0.000) 0.587 2.490 ( 0.119 -2.406 0.000) 2.409 2.527 ( -1.719 1.413 0.000) 2.225 2.664 ( -22.189 14.888 0.000) 26.721 2.960 ( -0.149 5.242 0.000) 5.244 3.017 ( -3.900 1.413 0.000) 4.148 3.212 ( 0.628 5.752 0.000) 5.786 3.281 ( -3.622 4.094 0.000) 5.466 3.568 ( 9.164 -7.934 0.000) 12.122 3.601 ( 13.957 -7.175 0.000) 15.693 3.928 ( 4.405 -8.778 0.000) 9.821 4.003 ( -8.367 -8.396 0.000) 11.853 4.025 ( -1.750 -9.793 0.000) 9.948 4.150 ( -4.606 -5.570 0.000) 7.228 4.387 ( 1.618 6.313 0.000) 6.517 4.455 ( 1.633 -4.250 0.000) 4.553 4.669 ( 6.896 -6.952 0.000) 9.792 4.988 ( -5.563 -9.943 0.000) 11.393 5.952 ( 1.229 3.818 0.000) 4.011 6.010 ( 1.951 1.911 0.000) 2.731 6.021 ( -1.129 3.797 0.000) 3.962 6.078 ( -2.491 0.603 0.000) 2.563 6.314 ( -1.025 4.483 0.000) 4.599 6.329 ( -1.513 7.716 0.000) 7.863 6.481 ( 4.089 -1.232 0.000) 4.271 6.613 ( -1.067 -0.640 0.000) 1.245 6.625 ( -1.899 0.673 0.000) 2.015 6.680 ( -0.427 2.878 0.000) 2.910 6.715 ( -2.689 2.852 0.000) 3.919 6.724 ( -0.860 0.429 0.000) 0.961 6.748 ( -0.670 2.256 0.000) 2.353 6.749 ( -0.609 2.474 0.000) 2.548 6.781 ( 2.034 1.207 0.000) 2.365 6.828 ( 3.698 0.060 0.000) 3.698 6.886 ( -2.366 -1.020 0.000) 2.576 6.946 ( 4.838 -1.355 0.000) 5.024 6.954 ( -0.600 -1.328 0.000) 1.457 6.985 ( 4.651 -6.664 0.000) 8.127 7.041 ( 0.035 -3.347 0.000) 3.347 7.047 ( -2.278 0.712 0.000) 2.387 7.124 ( -3.146 -4.353 0.000) 5.370 7.184 ( 2.863 3.188 0.000) 4.285 7.242 ( -6.086 -3.492 0.000) 7.017 7.281 ( -1.395 6.008 0.000) 6.167 7.479 ( 5.171 -3.892 0.000) 6.472 7.624 ( -1.985 -4.854 0.000) 5.244 7.869 ( 4.353 6.356 0.000) 7.704 7.995 ( -2.285 6.832 0.000) 7.204 8.092 ( 1.868 4.125 0.000) 4.529 8.094 ( 1.205 0.966 0.000) 1.545 8.856 ( 1.126 0.840 0.000) 1.405 8.906 ( 1.993 -1.575 0.000) 2.540 8.919 ( -1.040 -2.331 0.000) 2.552 9.007 ( -1.789 -0.207 0.000) 1.801 9.151 ( -0.030 3.878 0.000) 3.878 9.398 ( 6.176 -2.003 0.000) 6.493 9.422 ( -13.712 9.750 0.000) 16.825 9.674 ( -7.449 -1.039 0.000) 7.521 9.962 ( 0.937 3.798 0.000) 3.912 10.022 ( -1.490 1.451 0.000) 2.080 10.206 ( 2.596 -3.241 0.000) 4.153 10.216 ( 6.107 -4.069 0.000) 7.338 10.622 ( 0.243 2.515 0.000) 2.527 10.662 ( -0.991 5.806 0.000) 5.890 10.901 ( 4.632 -4.840 0.000) 6.699 11.069 ( -2.612 -5.802 0.000) 6.363 ======================= Grid point 12 (9/60) ======================= q-point: (-0.50 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( -13.655 10.261 0.000) 17.081 1.078 ( 13.655 10.261 0.000) 17.081 1.165 ( -11.780 11.476 0.000) 16.446 1.165 ( 11.780 11.476 0.000) 16.446 1.559 ( -2.314 -1.303 0.000) 2.655 1.559 ( 2.314 -1.303 0.000) 2.655 1.649 ( -2.262 -5.366 0.000) 5.823 1.649 ( 2.262 -5.366 0.000) 5.823 1.933 ( -1.334 4.145 0.000) 4.354 1.933 ( 1.334 4.145 0.000) 4.354 1.989 ( -0.668 1.140 0.000) 1.321 1.989 ( 0.668 1.140 0.000) 1.321 2.185 ( -2.024 3.246 0.000) 3.825 2.185 ( 2.024 3.246 0.000) 3.825 2.200 ( -19.313 21.305 0.000) 28.755 2.200 ( 19.313 21.305 0.000) 28.755 2.352 ( -4.232 6.013 0.000) 7.353 2.352 ( 4.232 6.013 0.000) 7.353 2.439 ( -5.419 3.325 0.000) 6.358 2.439 ( 5.419 3.325 0.000) 6.358 2.500 ( -0.315 -3.568 0.000) 3.582 2.500 ( 0.315 -3.568 0.000) 3.582 2.970 ( -1.263 2.487 0.000) 2.789 2.970 ( 1.263 2.487 0.000) 2.789 3.221 ( -1.484 7.137 0.000) 7.289 3.221 ( 1.484 7.137 0.000) 7.289 3.755 ( -5.993 -12.502 0.000) 13.864 3.755 ( 5.993 -12.502 0.000) 13.864 3.889 ( -4.167 -5.428 0.000) 6.843 3.889 ( 4.167 -5.428 0.000) 6.843 4.067 ( -4.516 -6.402 0.000) 7.834 4.067 ( 4.516 -6.402 0.000) 7.834 4.430 ( -2.613 -0.170 0.000) 2.619 4.430 ( 2.613 -0.170 0.000) 2.619 4.841 ( -9.319 -8.564 0.000) 12.657 4.841 ( 9.319 -8.564 0.000) 12.657 5.987 ( -2.192 3.909 0.000) 4.482 5.987 ( 2.192 3.909 0.000) 4.482 6.043 ( -1.405 1.137 0.000) 1.807 6.043 ( 1.405 1.137 0.000) 1.807 6.307 ( -0.427 6.482 0.000) 6.496 6.307 ( 0.427 6.482 0.000) 6.496 6.558 ( -3.833 -1.733 0.000) 4.207 6.558 ( 3.833 -1.733 0.000) 4.207 6.633 ( -2.361 3.660 0.000) 4.356 6.633 ( 2.361 3.660 0.000) 4.356 6.710 ( -0.648 1.126 0.000) 1.299 6.710 ( 0.648 1.126 0.000) 1.299 6.743 ( -0.074 2.807 0.000) 2.808 6.743 ( 0.074 2.807 0.000) 2.808 6.833 ( -2.961 -0.334 0.000) 2.979 6.833 ( 2.961 -0.334 0.000) 2.979 6.905 ( -3.881 1.067 0.000) 4.025 6.905 ( 3.881 1.067 0.000) 4.025 7.023 ( -1.993 -4.918 0.000) 5.307 7.023 ( 1.993 -4.918 0.000) 5.307 7.048 ( -2.796 -3.021 0.000) 4.116 7.048 ( 2.796 -3.021 0.000) 4.116 7.111 ( -7.090 -4.655 0.000) 8.481 7.111 ( 7.090 -4.655 0.000) 8.481 7.242 ( -2.647 5.772 0.000) 6.350 7.242 ( 2.647 5.772 0.000) 6.350 7.567 ( -3.888 -4.412 0.000) 5.880 7.567 ( 3.888 -4.412 0.000) 5.880 7.944 ( -3.237 5.305 0.000) 6.215 7.944 ( 3.237 5.305 0.000) 6.215 8.111 ( -0.133 2.243 0.000) 2.246 8.111 ( 0.133 2.243 0.000) 2.246 8.888 ( -2.010 -0.074 0.000) 2.011 8.888 ( 2.010 -0.074 0.000) 2.011 8.957 ( -2.996 -2.036 0.000) 3.622 8.957 ( 2.996 -2.036 0.000) 3.622 9.212 ( -7.022 10.305 0.000) 12.470 9.212 ( 7.022 10.305 0.000) 12.470 9.531 ( -7.439 -1.761 0.000) 7.644 9.531 ( 7.439 -1.761 0.000) 7.644 9.991 ( -1.694 2.555 0.000) 3.066 9.991 ( 1.694 2.555 0.000) 3.066 10.251 ( -1.343 -4.682 0.000) 4.871 10.251 ( 1.343 -4.682 0.000) 4.871 10.639 ( -1.292 4.577 0.000) 4.756 10.639 ( 1.292 4.577 0.000) 4.756 10.997 ( -4.783 -5.526 0.000) 7.308 10.997 ( 4.783 -5.526 0.000) 7.308 ======================= Grid point 15 (10/60) ======================= 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 0.000 17.103 0.000) 17.103 1.171 ( 0.000 15.461 0.000) 15.461 1.404 ( 0.000 -9.321 0.000) 9.321 1.441 ( 0.000 -13.120 0.000) 13.120 1.498 ( 0.000 3.231 0.000) 3.231 1.575 ( 0.000 -4.602 0.000) 4.602 1.649 ( 0.000 2.726 0.000) 2.726 1.654 ( 0.000 3.292 0.000) 3.292 1.871 ( 0.000 3.257 0.000) 3.257 1.959 ( 0.000 -5.047 0.000) 5.047 2.010 ( 0.000 7.116 0.000) 7.116 2.127 ( 0.000 -5.384 0.000) 5.384 2.185 ( 0.000 0.886 0.000) 0.886 2.186 ( 0.000 0.837 0.000) 0.837 2.215 ( 0.000 10.882 0.000) 10.882 2.316 ( 0.000 31.333 0.000) 31.333 2.379 ( 0.000 -7.161 0.000) 7.161 2.421 ( 0.000 3.171 0.000) 3.171 2.464 ( 0.000 -1.281 0.000) 1.281 2.566 ( 0.000 1.454 0.000) 1.454 2.581 ( 0.000 2.046 0.000) 2.046 2.883 ( 0.000 -25.897 0.000) 25.897 3.094 ( 0.000 8.216 0.000) 8.216 3.214 ( 0.000 11.176 0.000) 11.176 3.253 ( 0.000 -8.531 0.000) 8.531 3.279 ( 0.000 13.728 0.000) 13.728 3.308 ( 0.000 3.161 0.000) 3.161 3.568 ( 0.000 -16.243 0.000) 16.243 3.681 ( 0.000 10.379 0.000) 10.379 3.873 ( 0.000 -9.929 0.000) 9.929 3.950 ( 0.000 -3.465 0.000) 3.465 4.028 ( 0.000 -10.102 0.000) 10.102 4.404 ( 0.000 2.854 0.000) 2.854 4.488 ( 0.000 -5.937 0.000) 5.937 4.576 ( 0.000 12.394 0.000) 12.394 4.819 ( 0.000 -12.933 0.000) 12.933 5.999 ( 0.000 2.240 0.000) 2.240 6.017 ( 0.000 0.390 0.000) 0.390 6.084 ( 0.000 1.673 0.000) 1.673 6.102 ( 0.000 -0.468 0.000) 0.468 6.382 ( 0.000 1.963 0.000) 1.963 6.411 ( 0.000 -1.252 0.000) 1.252 6.510 ( 0.000 9.098 0.000) 9.098 6.634 ( 0.000 0.120 0.000) 0.120 6.637 ( 0.000 -0.376 0.000) 0.376 6.673 ( 0.000 -7.237 0.000) 7.237 6.736 ( 0.000 3.708 0.000) 3.708 6.747 ( 0.000 0.195 0.000) 0.195 6.752 ( 0.000 -0.618 0.000) 0.618 6.785 ( 0.000 -0.334 0.000) 0.334 6.817 ( 0.000 3.196 0.000) 3.196 6.859 ( 0.000 1.497 0.000) 1.497 6.872 ( 0.000 -0.408 0.000) 0.408 6.888 ( 0.000 -3.885 0.000) 3.885 6.889 ( 0.000 2.409 0.000) 2.409 6.922 ( 0.000 3.497 0.000) 3.497 6.966 ( 0.000 -4.400 0.000) 4.400 7.030 ( 0.000 -6.968 0.000) 6.968 7.188 ( 0.000 4.106 0.000) 4.106 7.205 ( 0.000 4.768 0.000) 4.768 7.270 ( 0.000 -2.826 0.000) 2.826 7.315 ( 0.000 -4.995 0.000) 4.995 7.415 ( 0.000 6.595 0.000) 6.595 7.536 ( 0.000 -6.175 0.000) 6.175 7.967 ( 0.000 6.935 0.000) 6.935 8.062 ( 0.000 -2.963 0.000) 2.963 8.129 ( 0.000 3.536 0.000) 3.536 8.149 ( 0.000 2.390 0.000) 2.390 8.870 ( 0.000 -0.267 0.000) 0.267 8.880 ( 0.000 3.595 0.000) 3.595 8.883 ( 0.000 -1.656 0.000) 1.656 8.972 ( 0.000 -5.305 0.000) 5.305 9.218 ( 0.000 4.144 0.000) 4.144 9.286 ( 0.000 -2.898 0.000) 2.898 9.651 ( 0.000 3.461 0.000) 3.461 9.718 ( 0.000 -3.627 0.000) 3.627 10.067 ( 0.000 2.243 0.000) 2.243 10.072 ( 0.000 1.750 0.000) 1.750 10.076 ( 0.000 1.145 0.000) 1.145 10.120 ( 0.000 -3.210 0.000) 3.210 10.673 ( 0.000 3.733 0.000) 3.733 10.758 ( 0.000 -5.086 0.000) 5.086 10.813 ( 0.000 8.271 0.000) 8.271 10.966 ( 0.000 -7.735 0.000) 7.735 ======================= Grid point 16 (11/60) ======================= q-point: ( 0.25 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 2.219 14.948 0.000) 15.112 1.238 ( 6.210 13.717 0.000) 15.057 1.396 ( -2.498 -6.223 0.000) 6.706 1.442 ( 3.089 -7.341 0.000) 7.964 1.481 ( -11.207 5.210 0.000) 12.359 1.509 ( -0.865 -0.904 0.000) 1.251 1.571 ( -6.970 -3.456 0.000) 7.780 1.574 ( -0.555 -4.771 0.000) 4.803 1.943 ( 4.090 2.626 0.000) 4.861 1.989 ( 0.571 -2.343 0.000) 2.411 1.996 ( -1.432 5.219 0.000) 5.412 2.079 ( -3.931 -2.392 0.000) 4.601 2.209 ( 2.928 3.695 0.000) 4.715 2.244 ( 1.840 7.420 0.000) 7.645 2.262 ( 6.878 -1.038 0.000) 6.956 2.364 ( 4.592 8.037 0.000) 9.256 2.421 ( 4.114 11.450 0.000) 12.167 2.426 ( 0.689 2.650 0.000) 2.738 2.463 ( -0.150 -1.399 0.000) 1.407 2.539 ( -1.795 4.754 0.000) 5.082 2.553 ( -2.688 1.725 0.000) 3.194 2.892 ( 1.580 -17.629 0.000) 17.699 2.964 ( -15.410 12.985 0.000) 20.152 3.048 ( -4.327 2.771 0.000) 5.138 3.310 ( 2.162 4.968 0.000) 5.418 3.351 ( 5.310 7.386 0.000) 9.097 3.455 ( 7.980 -8.844 0.000) 11.912 3.494 ( -3.461 -4.070 0.000) 5.343 3.781 ( 6.908 -2.916 0.000) 7.498 3.854 ( -1.683 -7.977 0.000) 8.152 3.892 ( -5.160 -0.492 0.000) 5.183 3.998 ( -2.994 -9.274 0.000) 9.746 4.443 ( 2.920 2.868 0.000) 4.093 4.538 ( 5.424 -6.561 0.000) 8.513 4.555 ( -2.123 11.025 0.000) 11.228 4.777 ( -4.230 -12.073 0.000) 12.792 6.011 ( 1.224 2.227 0.000) 2.542 6.031 ( 1.238 0.131 0.000) 1.245 6.072 ( -1.181 1.511 0.000) 1.917 6.084 ( -1.554 0.016 0.000) 1.554 6.389 ( 1.035 3.425 0.000) 3.578 6.444 ( 2.841 -2.479 0.000) 3.771 6.474 ( -2.888 7.159 0.000) 7.720 6.573 ( -3.662 -3.296 0.000) 4.926 6.665 ( 2.379 2.906 0.000) 3.755 6.716 ( 1.408 -1.475 0.000) 2.039 6.736 ( -0.066 3.026 0.000) 3.027 6.755 ( 1.525 0.147 0.000) 1.532 6.771 ( -1.642 0.688 0.000) 1.780 6.792 ( 3.969 -4.019 0.000) 5.648 6.814 ( -0.397 4.466 0.000) 4.484 6.844 ( -0.420 3.780 0.000) 3.803 6.878 ( -2.679 0.893 0.000) 2.824 6.891 ( 1.343 -1.373 0.000) 1.921 6.901 ( 0.167 -2.552 0.000) 2.558 6.945 ( 4.717 -0.165 0.000) 4.720 6.975 ( 1.220 -3.233 0.000) 3.455 6.986 ( -4.169 -6.980 0.000) 8.130 7.106 ( -4.811 3.348 0.000) 5.862 7.172 ( -5.793 -3.351 0.000) 6.693 7.290 ( 3.996 5.686 0.000) 6.950 7.393 ( 4.710 -5.137 0.000) 6.970 7.401 ( -1.481 6.538 0.000) 6.703 7.520 ( -1.668 -6.042 0.000) 6.268 7.995 ( 2.631 6.284 0.000) 6.812 8.082 ( 1.909 -2.601 0.000) 3.226 8.102 ( -2.229 4.685 0.000) 5.188 8.149 ( -0.597 0.429 0.000) 0.735 8.882 ( 1.159 -0.778 0.000) 1.396 8.883 ( 0.240 2.603 0.000) 2.614 8.884 ( 0.182 -1.107 0.000) 1.122 8.951 ( -1.844 -4.150 0.000) 4.541 9.255 ( 4.075 5.679 0.000) 6.990 9.344 ( 5.556 -3.792 0.000) 6.727 9.554 ( -8.862 5.176 0.000) 10.263 9.632 ( -7.420 -3.257 0.000) 8.103 10.050 ( 0.232 5.100 0.000) 5.106 10.064 ( -0.247 3.075 0.000) 3.085 10.133 ( 1.165 -4.078 0.000) 4.241 10.140 ( 2.365 -4.382 0.000) 4.980 10.696 ( 2.347 5.046 0.000) 5.565 10.796 ( -1.725 7.915 0.000) 8.101 10.800 ( 3.833 -5.727 0.000) 6.892 10.943 ( -2.318 -7.505 0.000) 7.855 ======================= Grid point 17 (12/60) ======================= q-point: (-0.50 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( -8.132 9.707 0.000) 12.663 1.267 ( 8.132 9.707 0.000) 12.663 1.360 ( -2.861 7.000 0.000) 7.562 1.360 ( 2.861 7.000 0.000) 7.562 1.467 ( -0.894 -5.435 0.000) 5.508 1.467 ( 0.894 -5.435 0.000) 5.508 1.539 ( -2.864 -6.410 0.000) 7.021 1.539 ( 2.864 -6.410 0.000) 7.021 1.980 ( -0.080 1.554 0.000) 1.556 1.980 ( 0.080 1.554 0.000) 1.556 2.007 ( -3.058 -0.727 0.000) 3.143 2.007 ( 3.058 -0.727 0.000) 3.143 2.259 ( -0.981 7.003 0.000) 7.071 2.259 ( 0.981 7.003 0.000) 7.071 2.382 ( -3.778 -4.354 0.000) 5.765 2.382 ( 3.778 -4.354 0.000) 5.765 2.451 ( -0.715 1.903 0.000) 2.033 2.451 ( 0.715 1.903 0.000) 2.033 2.477 ( -3.438 0.089 0.000) 3.439 2.477 ( 3.438 0.089 0.000) 3.439 2.671 ( -14.084 21.802 0.000) 25.955 2.671 ( 14.084 21.802 0.000) 25.955 2.955 ( -4.677 -6.722 0.000) 8.189 2.955 ( 4.677 -6.722 0.000) 8.189 3.360 ( -2.839 7.302 0.000) 7.834 3.360 ( 2.839 7.302 0.000) 7.834 3.518 ( -2.056 -10.986 0.000) 11.177 3.518 ( 2.056 -10.986 0.000) 11.177 3.822 ( -0.534 0.027 0.000) 0.535 3.822 ( 0.534 0.027 0.000) 0.535 3.913 ( -5.789 -8.446 0.000) 10.240 3.913 ( 5.789 -8.446 0.000) 10.240 4.502 ( -3.174 7.154 0.000) 7.826 4.502 ( 3.174 7.154 0.000) 7.826 4.666 ( -6.979 -9.630 0.000) 11.893 4.666 ( 6.979 -9.630 0.000) 11.893 6.041 ( -1.809 1.792 0.000) 2.546 6.041 ( 1.809 1.792 0.000) 2.546 6.056 ( -1.295 0.103 0.000) 1.299 6.056 ( 1.295 0.103 0.000) 1.299 6.422 ( -2.331 5.430 0.000) 5.909 6.422 ( 2.331 5.430 0.000) 5.909 6.505 ( -3.443 -3.567 0.000) 4.958 6.505 ( 3.443 -3.567 0.000) 4.958 6.721 ( -3.252 4.246 0.000) 5.348 6.721 ( 3.252 4.246 0.000) 5.348 6.731 ( -0.485 1.395 0.000) 1.477 6.731 ( 0.485 1.395 0.000) 1.477 6.791 ( -1.960 1.603 0.000) 2.531 6.791 ( 1.960 1.603 0.000) 2.531 6.840 ( -0.643 2.076 0.000) 2.173 6.840 ( 0.643 2.076 0.000) 2.173 6.891 ( -5.294 -5.622 0.000) 7.722 6.891 ( 5.294 -5.622 0.000) 7.722 6.907 ( -0.108 -3.415 0.000) 3.417 6.907 ( 0.108 -3.415 0.000) 3.417 7.020 ( -3.860 0.731 0.000) 3.929 7.020 ( 3.860 0.731 0.000) 3.929 7.054 ( -6.146 -2.352 0.000) 6.580 7.054 ( 6.146 -2.352 0.000) 6.580 7.358 ( -2.970 6.306 0.000) 6.971 7.358 ( 2.970 6.306 0.000) 6.971 7.472 ( -3.382 -5.665 0.000) 6.598 7.472 ( 3.382 -5.665 0.000) 6.598 8.052 ( -2.974 5.464 0.000) 6.221 8.052 ( 2.974 5.464 0.000) 6.221 8.122 ( -2.015 -1.592 0.000) 2.569 8.122 ( 2.015 -1.592 0.000) 2.569 8.886 ( -0.002 0.507 0.000) 0.507 8.886 ( 0.002 0.507 0.000) 0.507 8.913 ( -1.966 -2.196 0.000) 2.947 8.913 ( 1.966 -2.196 0.000) 2.947 9.376 ( -8.483 7.011 0.000) 11.005 9.376 ( 8.483 7.011 0.000) 11.005 9.478 ( -8.034 -4.007 0.000) 8.978 9.478 ( 8.034 -4.007 0.000) 8.978 10.058 ( -0.419 4.543 0.000) 4.562 10.058 ( 0.419 4.543 0.000) 4.562 10.154 ( -0.594 -5.380 0.000) 5.412 10.154 ( 0.594 -5.380 0.000) 5.412 10.750 ( -2.901 6.831 0.000) 7.421 10.750 ( 2.901 6.831 0.000) 7.421 10.880 ( -4.082 -6.795 0.000) 7.927 10.880 ( 4.082 -6.795 0.000) 7.927 ======================= Grid point 35 (13/60) ======================= q-point: ( 0.00 0.00 0.12) 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( 0.000 0.000 21.975) 21.975 0.496 ( 0.000 0.000 23.561) 23.561 0.954 ( 0.000 0.000 46.022) 46.022 1.119 ( 0.000 0.000 -0.177) 0.177 1.381 ( 0.000 0.000 0.024) 0.024 1.458 ( 0.000 0.000 -1.401) 1.401 1.540 ( 0.000 0.000 4.220) 4.220 1.586 ( 0.000 0.000 -1.710) 1.710 1.595 ( 0.000 0.000 -4.692) 4.692 1.755 ( 0.000 0.000 -3.816) 3.816 1.811 ( 0.000 0.000 -0.459) 0.459 1.944 ( 0.000 0.000 -5.165) 5.165 2.100 ( 0.000 0.000 -2.362) 2.362 2.166 ( 0.000 0.000 -1.827) 1.827 2.238 ( 0.000 0.000 0.979) 0.979 2.243 ( 0.000 0.000 -0.208) 0.208 2.307 ( 0.000 0.000 4.904) 4.904 2.330 ( 0.000 0.000 1.579) 1.579 2.424 ( 0.000 0.000 2.047) 2.047 2.517 ( 0.000 0.000 2.915) 2.915 2.571 ( 0.000 0.000 1.172) 1.172 2.803 ( 0.000 0.000 -0.665) 0.665 2.836 ( 0.000 0.000 1.751) 1.751 2.964 ( 0.000 0.000 1.082) 1.082 3.137 ( 0.000 0.000 7.730) 7.730 3.213 ( 0.000 0.000 5.908) 5.908 3.569 ( 0.000 0.000 -1.048) 1.048 3.596 ( 0.000 0.000 -3.337) 3.337 3.949 ( 0.000 0.000 -14.701) 14.701 3.964 ( 0.000 0.000 -17.018) 17.018 4.196 ( 0.000 0.000 -1.058) 1.058 4.206 ( 0.000 0.000 -4.054) 4.054 4.552 ( 0.000 0.000 9.314) 9.314 4.659 ( 0.000 0.000 5.522) 5.522 4.903 ( 0.000 0.000 1.363) 1.363 5.175 ( 0.000 0.000 -7.580) 7.580 5.832 ( 0.000 0.000 -1.038) 1.038 5.894 ( 0.000 0.000 -1.562) 1.562 5.946 ( 0.000 0.000 2.187) 2.187 5.980 ( 0.000 0.000 2.796) 2.796 6.158 ( 0.000 0.000 -0.260) 0.260 6.193 ( 0.000 0.000 2.746) 2.746 6.248 ( 0.000 0.000 2.116) 2.116 6.393 ( 0.000 0.000 -2.726) 2.726 6.579 ( 0.000 0.000 -4.954) 4.954 6.582 ( 0.000 0.000 -5.757) 5.757 6.595 ( 0.000 0.000 -4.718) 4.718 6.611 ( 0.000 0.000 -1.707) 1.707 6.678 ( 0.000 0.000 -5.435) 5.435 6.696 ( 0.000 0.000 -2.662) 2.662 6.810 ( 0.000 0.000 1.830) 1.830 6.825 ( 0.000 0.000 1.058) 1.058 6.847 ( 0.000 0.000 -2.577) 2.577 6.879 ( 0.000 0.000 -6.642) 6.642 6.926 ( 0.000 0.000 0.843) 0.843 7.014 ( 0.000 0.000 -2.341) 2.341 7.068 ( 0.000 0.000 -4.456) 4.456 7.082 ( 0.000 0.000 6.871) 6.871 7.198 ( 0.000 0.000 6.608) 6.608 7.245 ( 0.000 0.000 6.422) 6.422 7.437 ( 0.000 0.000 -2.866) 2.866 7.458 ( 0.000 0.000 3.153) 3.153 7.513 ( 0.000 0.000 6.652) 6.652 7.699 ( 0.000 0.000 1.822) 1.822 7.773 ( 0.000 0.000 2.160) 2.160 7.984 ( 0.000 0.000 -2.433) 2.433 8.021 ( 0.000 0.000 -1.674) 1.674 8.060 ( 0.000 0.000 -0.079) 0.079 8.480 ( 0.000 0.000 1.391) 1.391 8.850 ( 0.000 0.000 0.455) 0.455 8.856 ( 0.000 0.000 -1.861) 1.861 8.928 ( 0.000 0.000 0.772) 0.772 9.005 ( 0.000 0.000 -0.736) 0.736 9.151 ( 0.000 0.000 -5.794) 5.794 9.621 ( 0.000 0.000 7.823) 7.823 9.832 ( 0.000 0.000 -2.738) 2.738 9.896 ( 0.000 0.000 -1.107) 1.107 9.947 ( 0.000 0.000 1.352) 1.352 10.004 ( 0.000 0.000 -2.858) 2.858 10.287 ( 0.000 0.000 -2.220) 2.220 10.608 ( 0.000 0.000 0.547) 0.547 10.871 ( 0.000 0.000 -5.801) 5.801 11.177 ( 0.000 0.000 1.908) 1.908 11.217 ( 0.000 0.000 0.385) 0.385 ======================= Grid point 36 (14/60) ======================= q-point: ( 0.25 0.00 0.12) 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 12.694 0.000 14.931) 19.598 0.654 ( 14.606 0.000 16.185) 21.801 1.078 ( -6.442 0.000 1.789) 6.686 1.218 ( 13.806 0.000 27.467) 30.742 1.287 ( -2.419 0.000 8.926) 9.248 1.364 ( 0.987 0.000 1.027) 1.425 1.499 ( -2.930 0.000 2.082) 3.594 1.643 ( 2.950 0.000 -4.993) 5.800 1.727 ( 8.712 0.000 -4.553) 9.830 1.736 ( -1.738 0.000 -4.330) 4.665 1.892 ( 7.483 0.000 0.438) 7.496 1.924 ( -2.650 0.000 -3.379) 4.294 2.098 ( 0.867 0.000 -1.813) 2.010 2.192 ( -4.762 0.000 0.777) 4.825 2.199 ( 2.351 0.000 -0.725) 2.460 2.241 ( -4.441 0.000 4.114) 6.054 2.254 ( 1.048 0.000 0.006) 1.048 2.316 ( -1.475 0.000 0.948) 1.753 2.388 ( -11.488 0.000 2.537) 11.765 2.421 ( -11.947 0.000 5.584) 13.187 2.563 ( -1.779 0.000 0.317) 1.807 2.605 ( -2.283 0.000 2.915) 3.703 2.853 ( 1.996 0.000 2.653) 3.320 3.052 ( 3.843 0.000 1.263) 4.045 3.076 ( -9.745 0.000 5.305) 11.095 3.130 ( -0.008 0.000 3.555) 3.555 3.682 ( 6.315 0.000 -8.647) 10.708 3.758 ( 12.477 0.000 -2.803) 12.788 3.870 ( -6.514 0.000 -14.367) 15.775 3.989 ( 6.323 0.000 -8.369) 10.489 4.149 ( -5.894 0.000 -3.842) 7.036 4.274 ( 1.584 0.000 -6.688) 6.873 4.590 ( 2.073 0.000 11.404) 11.591 4.706 ( 4.129 0.000 4.757) 6.299 4.855 ( -0.727 0.000 2.510) 2.613 5.123 ( -5.510 0.000 -7.049) 8.948 5.840 ( 0.932 0.000 -0.706) 1.169 5.891 ( -0.734 0.000 -1.211) 1.416 5.971 ( 2.240 0.000 1.638) 2.775 5.986 ( 0.689 0.000 1.999) 2.115 6.151 ( -0.312 0.000 0.411) 0.516 6.224 ( -2.469 0.000 1.939) 3.139 6.385 ( 6.984 0.000 -8.955) 11.356 6.415 ( 3.114 0.000 -5.434) 6.263 6.583 ( 0.191 0.000 -5.063) 5.067 6.594 ( 0.600 0.000 -4.965) 5.002 6.604 ( -0.650 0.000 -2.615) 2.695 6.607 ( 2.386 0.000 -4.680) 5.253 6.641 ( -2.138 0.000 -3.845) 4.399 6.712 ( 1.665 0.000 -2.235) 2.787 6.761 ( -3.308 0.000 -2.380) 4.075 6.827 ( -3.662 0.000 -3.564) 5.110 6.857 ( 2.869 0.000 1.497) 3.236 6.896 ( 2.674 0.000 -2.562) 3.703 6.965 ( 2.374 0.000 -2.138) 3.195 7.013 ( -0.226 0.000 -2.560) 2.570 7.058 ( -0.359 0.000 3.182) 3.202 7.099 ( 0.590 0.000 -0.634) 0.867 7.204 ( 0.647 0.000 6.630) 6.662 7.238 ( -0.711 0.000 6.467) 6.506 7.364 ( -2.233 0.000 2.391) 3.272 7.454 ( -3.065 0.000 -0.222) 3.073 7.605 ( 6.434 0.000 4.864) 8.066 7.734 ( 3.598 0.000 1.479) 3.891 7.757 ( -1.627 0.000 2.620) 3.084 7.953 ( -6.044 0.000 -0.763) 6.092 8.048 ( 3.603 0.000 -4.902) 6.083 8.066 ( 0.711 0.000 -0.577) 0.915 8.542 ( 5.544 0.000 0.696) 5.587 8.765 ( -5.123 0.000 -0.470) 5.145 8.921 ( 3.019 0.000 -0.810) 3.126 8.953 ( 2.711 0.000 0.048) 2.712 8.996 ( -0.937 0.000 -0.750) 1.201 9.110 ( -3.868 0.000 -4.106) 5.641 9.597 ( -0.143 0.000 9.070) 9.071 9.734 ( -5.436 0.000 3.890) 6.685 9.932 ( 1.142 0.000 1.321) 1.747 9.967 ( -0.287 0.000 -3.349) 3.362 10.089 ( 7.244 0.000 -7.425) 10.373 10.274 ( -1.774 0.000 -4.580) 4.911 10.613 ( 0.988 0.000 1.524) 1.816 10.794 ( -7.851 0.000 0.049) 7.851 11.097 ( -0.825 0.000 5.550) 5.611 11.197 ( -2.238 0.000 0.607) 2.318 ======================= Grid point 37 (15/60) ======================= q-point: (-0.50 0.00 0.12) 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( -13.719 0.000 7.052) 15.425 0.871 ( 13.719 0.000 7.052) 15.425 0.968 ( -16.800 0.000 7.980) 18.599 0.968 ( 16.800 0.000 7.980) 18.599 1.429 ( -4.330 0.000 1.192) 4.491 1.429 ( 4.330 0.000 1.192) 4.491 1.694 ( -2.473 0.000 -5.024) 5.599 1.694 ( 2.473 0.000 -5.024) 5.599 1.742 ( -19.588 0.000 12.275) 23.117 1.742 ( 19.588 0.000 12.275) 23.117 1.936 ( -14.839 0.000 0.920) 14.867 1.936 ( 14.839 0.000 0.920) 14.867 2.057 ( -8.798 0.000 0.403) 8.807 2.057 ( 8.798 0.000 0.403) 8.807 2.153 ( -4.388 0.000 2.302) 4.955 2.153 ( 4.388 0.000 2.302) 4.955 2.282 ( -1.779 0.000 0.395) 1.822 2.282 ( 1.779 0.000 0.395) 1.822 2.307 ( -5.802 0.000 0.634) 5.836 2.307 ( 5.802 0.000 0.634) 5.836 2.578 ( -1.661 0.000 -0.148) 1.667 2.578 ( 1.661 0.000 -0.148) 1.667 2.924 ( -5.745 0.000 4.480) 7.285 2.924 ( 5.745 0.000 4.480) 7.285 3.113 ( -2.304 0.000 3.241) 3.977 3.113 ( 2.304 0.000 3.241) 3.977 3.761 ( -4.120 0.000 -15.238) 15.785 3.761 ( 4.120 0.000 -15.238) 15.785 3.988 ( -10.714 0.000 -3.297) 11.209 3.988 ( 10.714 0.000 -3.297) 11.209 4.178 ( -10.057 0.000 -3.852) 10.770 4.178 ( 10.057 0.000 -3.852) 10.770 4.668 ( -5.402 0.000 9.855) 11.238 4.668 ( 5.402 0.000 9.855) 11.238 4.975 ( -9.297 0.000 -4.737) 10.434 4.975 ( 9.297 0.000 -4.737) 10.434 5.866 ( -1.601 0.000 -0.574) 1.700 5.866 ( 1.601 0.000 -0.574) 1.700 5.998 ( -0.084 0.000 0.949) 0.952 5.998 ( 0.084 0.000 0.949) 0.952 6.169 ( -2.468 0.000 1.573) 2.927 6.169 ( 2.468 0.000 1.573) 2.927 6.438 ( -1.509 0.000 -6.067) 6.252 6.438 ( 1.509 0.000 -6.067) 6.252 6.591 ( -0.629 0.000 -3.811) 3.862 6.591 ( 0.629 0.000 -3.811) 3.862 6.603 ( -0.712 0.000 -4.078) 4.140 6.603 ( 0.712 0.000 -4.078) 4.140 6.692 ( -4.063 0.000 -5.046) 6.478 6.692 ( 4.063 0.000 -5.046) 6.478 6.759 ( -3.215 0.000 -2.456) 4.046 6.759 ( 3.215 0.000 -2.456) 4.046 6.908 ( -1.688 0.000 -1.138) 2.036 6.908 ( 1.688 0.000 -1.138) 2.036 7.000 ( -1.239 0.000 -2.774) 3.038 7.000 ( 1.239 0.000 -2.774) 3.038 7.078 ( -2.207 0.000 1.557) 2.701 7.078 ( 2.207 0.000 1.557) 2.701 7.220 ( -0.989 0.000 6.583) 6.656 7.220 ( 0.989 0.000 6.583) 6.656 7.382 ( -3.476 0.000 1.276) 3.703 7.382 ( 3.476 0.000 1.276) 3.703 7.705 ( -3.949 0.000 3.725) 5.429 7.705 ( 3.949 0.000 3.725) 5.429 7.830 ( -6.149 0.000 0.543) 6.173 7.830 ( 6.149 0.000 0.543) 6.173 8.077 ( -0.324 0.000 -2.229) 2.253 8.077 ( 0.324 0.000 -2.229) 2.253 8.658 ( -6.052 0.000 -0.078) 6.053 8.658 ( 6.052 0.000 -0.078) 6.053 8.968 ( -1.957 0.000 -0.782) 2.107 8.968 ( 1.957 0.000 -0.782) 2.107 9.026 ( -4.502 0.000 -1.768) 4.836 9.026 ( 4.502 0.000 -1.768) 4.836 9.640 ( -4.106 0.000 6.302) 7.522 9.640 ( 4.106 0.000 6.302) 7.522 9.953 ( -0.993 0.000 -0.326) 1.045 9.953 ( 0.993 0.000 -0.326) 1.045 10.209 ( -4.998 0.000 -7.690) 9.171 10.209 ( 4.998 0.000 -7.690) 9.171 10.664 ( -4.689 0.000 2.915) 5.521 10.664 ( 4.689 0.000 2.915) 5.521 11.139 ( -3.453 0.000 1.596) 3.804 11.139 ( 3.453 0.000 1.596) 3.804 ======================= Grid point 40 (16/60) ======================= q-point: ( 0.00 0.14 0.12) 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 0.000 12.773 17.137) 21.373 0.723 ( 0.000 17.133 16.930) 24.087 1.178 ( 0.000 23.867 30.070) 38.391 1.254 ( 0.000 12.307 0.006) 12.307 1.445 ( 0.000 -0.870 -1.568) 1.793 1.481 ( 0.000 8.508 3.787) 9.313 1.587 ( 0.000 -1.005 -3.032) 3.194 1.592 ( 0.000 3.906 -0.428) 3.930 1.616 ( 0.000 3.245 -1.156) 3.444 1.749 ( 0.000 0.499 -3.581) 3.615 1.831 ( 0.000 1.758 0.329) 1.788 1.962 ( 0.000 2.089 -3.774) 4.314 2.100 ( 0.000 0.486 -2.179) 2.232 2.131 ( 0.000 -2.170 -2.787) 3.532 2.150 ( 0.000 -4.643 2.629) 5.336 2.286 ( 0.000 3.088 0.054) 3.089 2.317 ( 0.000 -1.406 2.354) 2.742 2.408 ( 0.000 4.901 1.407) 5.099 2.441 ( 0.000 1.746 -0.015) 1.746 2.505 ( 0.000 -0.152 2.555) 2.560 2.553 ( 0.000 -1.747 1.397) 2.237 2.791 ( 0.000 -0.097 -4.290) 4.291 2.882 ( 0.000 4.382 5.755) 7.234 3.008 ( 0.000 4.643 0.407) 4.661 3.196 ( 0.000 5.752 9.448) 11.061 3.313 ( 0.000 7.448 2.093) 7.736 3.447 ( 0.000 -10.004 -4.916) 11.147 3.606 ( 0.000 -1.778 1.406) 2.267 3.894 ( 0.000 -5.937 -13.874) 15.091 3.972 ( 0.000 1.351 -17.128) 17.181 4.123 ( 0.000 -6.985 -1.292) 7.103 4.184 ( 0.000 -2.826 -3.451) 4.461 4.533 ( 0.000 -1.781 9.096) 9.268 4.589 ( 0.000 -4.722 7.456) 8.825 4.806 ( 0.000 -7.191 4.760) 8.624 5.124 ( 0.000 -5.313 -7.169) 8.923 5.868 ( 0.000 3.402 -0.716) 3.476 5.921 ( 0.000 2.531 -1.294) 2.842 5.981 ( 0.000 3.070 2.406) 3.901 6.156 ( 0.000 -1.458 1.627) 2.185 6.227 ( 0.000 5.377 1.231) 5.516 6.287 ( 0.000 12.167 -13.141) 17.909 6.288 ( 0.000 3.144 1.796) 3.621 6.442 ( 0.000 8.134 -6.661) 10.514 6.576 ( 0.000 0.415 -4.016) 4.038 6.586 ( 0.000 0.125 -5.074) 5.076 6.605 ( 0.000 1.419 -5.583) 5.760 6.649 ( 0.000 3.262 -2.166) 3.916 6.678 ( 0.000 0.344 -5.253) 5.264 6.711 ( 0.000 1.188 -2.556) 2.819 6.784 ( 0.000 -2.341 2.137) 3.170 6.803 ( 0.000 -1.932 -1.460) 2.422 6.838 ( 0.000 -0.446 -1.458) 1.525 6.882 ( 0.000 -0.207 -5.509) 5.513 6.957 ( 0.000 2.605 -0.337) 2.627 7.022 ( 0.000 -2.191 -3.997) 4.558 7.051 ( 0.000 1.905 0.177) 1.913 7.076 ( 0.000 -0.732 6.749) 6.788 7.190 ( 0.000 -0.570 6.552) 6.577 7.254 ( 0.000 1.241 5.301) 5.445 7.412 ( 0.000 -8.439 7.214) 11.102 7.422 ( 0.000 -1.605 -2.508) 2.978 7.438 ( 0.000 -2.382 2.409) 3.388 7.733 ( 0.000 -3.995 0.856) 4.085 7.777 ( 0.000 3.938 1.932) 4.386 7.885 ( 0.000 3.508 6.673) 7.539 8.023 ( 0.000 0.260 -0.834) 0.873 8.075 ( 0.000 1.690 0.406) 1.738 8.785 ( 0.000 7.653 -7.712) 10.865 8.888 ( 0.000 1.928 -3.581) 4.068 8.916 ( 0.000 -0.020 -0.294) 0.295 8.958 ( 0.000 15.074 -7.931) 17.033 8.993 ( 0.000 -0.079 0.122) 0.145 9.154 ( 0.000 0.086 -4.086) 4.086 9.626 ( 0.000 0.506 6.871) 6.890 9.806 ( 0.000 -2.576 -2.532) 3.612 9.922 ( 0.000 2.517 -1.790) 3.088 9.950 ( 0.000 0.345 0.263) 0.433 10.003 ( 0.000 0.072 -2.743) 2.743 10.293 ( 0.000 -0.002 -1.268) 1.268 10.612 ( 0.000 0.470 0.579) 0.746 10.794 ( 0.000 -7.352 0.569) 7.374 10.993 ( 0.000 -9.522 8.809) 12.972 11.184 ( 0.000 -3.393 0.235) 3.401 ======================= Grid point 41 (17/60) ======================= q-point: ( 0.25 0.14 0.12) 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 9.555 10.481 13.456) 19.550 0.832 ( 10.213 13.900 13.793) 22.085 1.199 ( -8.199 10.465 2.797) 13.585 1.296 ( -11.035 3.442 2.198) 11.767 1.369 ( 11.150 12.237 10.821) 19.778 1.492 ( 7.435 11.615 12.339) 18.505 1.578 ( 0.791 8.291 2.271) 8.632 1.629 ( 2.594 -1.165 -3.646) 4.623 1.689 ( 2.245 -2.573 -4.051) 5.298 1.763 ( 3.755 2.076 -4.152) 5.971 1.874 ( 3.446 -0.089 -0.122) 3.449 1.955 ( -0.920 1.827 -2.631) 3.333 2.092 ( -3.244 -3.990 0.456) 5.162 2.134 ( 1.387 0.761 -1.071) 1.910 2.172 ( 4.235 -0.188 -0.580) 4.279 2.288 ( -3.155 -1.832 1.777) 4.058 2.300 ( 1.341 3.322 0.255) 3.591 2.333 ( -5.486 4.561 1.560) 7.303 2.432 ( -2.937 3.189 -0.840) 4.417 2.462 ( -10.203 4.300 5.883) 12.538 2.554 ( -1.984 -0.985 0.239) 2.228 2.601 ( -9.134 1.444 5.282) 10.650 2.846 ( 2.760 -0.073 0.111) 2.763 3.068 ( -3.105 1.877 3.310) 4.911 3.166 ( -4.086 7.144 1.666) 8.397 3.168 ( -0.938 3.168 4.691) 5.737 3.640 ( 10.649 -4.342 -5.956) 12.951 3.727 ( 8.506 -3.074 -3.898) 9.849 3.835 ( -4.449 -3.883 -13.173) 14.436 3.974 ( 2.462 -1.534 -9.373) 9.812 4.112 ( -4.125 -4.316 -3.520) 6.931 4.200 ( 1.486 -5.878 -4.164) 7.355 4.549 ( 2.001 -3.418 11.493) 12.156 4.662 ( 3.486 -4.307 5.621) 7.893 4.795 ( 1.553 -5.568 1.810) 6.057 5.070 ( -5.461 -5.298 -6.474) 9.990 5.876 ( 0.929 3.434 -0.528) 3.596 5.924 ( -0.334 3.221 -1.370) 3.516 5.996 ( 1.783 2.221 2.024) 3.494 6.069 ( -3.633 3.974 1.770) 5.667 6.207 ( -0.572 5.484 0.530) 5.539 6.255 ( -2.124 3.472 1.724) 4.420 6.417 ( 4.229 0.317 -6.421) 7.695 6.459 ( 1.383 6.778 -8.842) 11.227 6.580 ( 0.107 -0.677 -5.219) 5.264 6.601 ( 1.259 1.174 -4.331) 4.661 6.610 ( 0.685 0.781 -5.229) 5.331 6.639 ( -1.167 2.419 -3.264) 4.227 6.643 ( -1.239 1.213 -3.050) 3.508 6.732 ( 1.922 1.602 -3.052) 3.947 6.748 ( -3.145 -0.854 -1.379) 3.539 6.815 ( 0.334 -1.453 -1.730) 2.284 6.854 ( 1.169 -0.208 -0.640) 1.349 6.901 ( 1.635 0.296 -3.476) 3.853 6.979 ( 1.829 0.962 -1.939) 2.834 7.022 ( -0.314 -0.087 -2.229) 2.253 7.058 ( 0.688 0.625 0.739) 1.187 7.083 ( 0.717 -1.177 3.444) 3.710 7.200 ( 0.945 -0.128 6.305) 6.376 7.245 ( -0.945 1.034 5.521) 5.696 7.322 ( -3.449 -3.836 3.884) 6.457 7.389 ( -3.579 -6.321 1.429) 7.404 7.557 ( 6.657 -3.594 2.515) 7.972 7.716 ( -1.764 -3.824 1.307) 4.409 7.816 ( 3.074 4.665 0.267) 5.593 7.902 ( 0.275 1.501 4.112) 4.386 8.037 ( 1.848 0.622 -0.848) 2.127 8.079 ( 0.386 1.675 0.034) 1.719 8.774 ( -0.853 8.777 -6.061) 10.701 8.832 ( -4.072 7.096 -3.910) 9.068 8.927 ( 1.296 -0.295 -0.456) 1.406 8.980 ( -0.119 1.212 -3.027) 3.262 8.998 ( 1.974 5.961 -0.081) 6.280 9.125 ( -3.078 1.781 -2.808) 4.531 9.590 ( -0.904 -0.761 8.528) 8.610 9.723 ( -5.384 -1.301 2.913) 6.258 9.939 ( 1.062 0.853 1.373) 1.934 9.971 ( -0.215 0.455 -3.254) 3.292 10.085 ( 6.940 -0.251 -7.282) 10.062 10.275 ( -2.152 -0.310 -4.092) 4.634 10.616 ( 0.804 0.478 1.583) 1.839 10.736 ( -4.896 -4.367 3.200) 7.300 11.023 ( 3.314 -5.715 4.433) 7.956 11.162 ( -2.345 -3.543 0.396) 4.268 ======================= Grid point 42 (18/60) ======================= q-point: (-0.50 0.14 0.12) 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( -14.425 7.657 6.972) 17.757 0.961 ( 14.425 7.657 6.972) 17.757 1.064 ( -12.839 9.205 7.751) 17.597 1.064 ( 12.839 9.205 7.751) 17.597 1.484 ( -4.527 5.404 -0.003) 7.050 1.484 ( 4.527 5.404 -0.003) 7.050 1.670 ( -2.129 -2.100 -4.541) 5.438 1.670 ( 2.129 -2.100 -4.541) 5.438 1.829 ( -6.188 4.742 0.200) 7.798 1.829 ( 6.188 4.742 0.200) 7.798 1.975 ( -12.630 2.762 4.676) 13.748 1.975 ( 12.630 2.762 4.676) 13.748 2.023 ( -12.955 4.041 6.525) 15.058 2.023 ( 12.955 4.041 6.525) 15.058 2.201 ( -4.767 0.478 0.808) 4.859 2.201 ( 4.767 0.478 0.808) 4.859 2.281 ( -4.668 3.298 2.283) 6.154 2.281 ( 4.668 3.298 2.283) 6.154 2.354 ( -4.343 3.625 -0.643) 5.693 2.354 ( 4.343 3.625 -0.643) 5.693 2.555 ( -1.324 -2.234 -0.015) 2.597 2.555 ( 1.324 -2.234 -0.015) 2.597 2.935 ( -6.524 1.081 2.138) 6.950 2.935 ( 6.524 1.081 2.138) 6.950 3.165 ( -0.818 4.752 4.484) 6.584 3.165 ( 0.818 4.752 4.484) 6.584 3.746 ( -3.110 -1.827 -15.440) 15.856 3.746 ( 3.110 -1.827 -15.440) 15.856 3.927 ( -9.151 -5.983 -2.383) 11.190 3.927 ( 9.151 -5.983 -2.383) 11.190 4.142 ( -6.654 -3.564 -3.180) 8.191 4.142 ( 6.654 -3.564 -3.180) 8.191 4.621 ( -4.831 -4.493 9.674) 11.710 4.621 ( 4.831 -4.493 9.674) 11.710 4.927 ( -8.942 -4.844 -4.390) 11.077 4.927 ( 8.942 -4.844 -4.390) 11.077 5.902 ( -1.630 3.523 -0.659) 3.938 5.902 ( 1.630 3.523 -0.659) 3.938 6.031 ( -1.455 2.368 1.546) 3.180 6.031 ( 1.455 2.368 1.546) 3.180 6.214 ( -1.573 4.550 1.505) 5.044 6.214 ( 1.573 4.550 1.505) 5.044 6.460 ( -1.231 2.289 -6.194) 6.717 6.460 ( 1.231 2.289 -6.194) 6.717 6.587 ( -0.905 -0.614 -4.207) 4.347 6.587 ( 0.905 -0.614 -4.207) 4.347 6.623 ( -0.830 2.260 -3.785) 4.485 6.623 ( 0.830 2.260 -3.785) 4.485 6.682 ( -3.463 -0.244 -3.995) 5.293 6.682 ( 3.463 -0.244 -3.995) 5.293 6.781 ( -2.636 1.569 -2.566) 4.000 6.781 ( 2.636 1.569 -2.566) 4.000 6.899 ( -2.040 -0.831 -1.169) 2.494 6.899 ( 2.040 -0.831 -1.169) 2.494 7.011 ( -1.198 0.594 -3.074) 3.353 7.011 ( 1.198 0.594 -3.074) 3.353 7.078 ( -1.372 -0.027 1.790) 2.255 7.078 ( 1.372 -0.027 1.790) 2.255 7.222 ( -1.285 0.556 5.877) 6.041 7.222 ( 1.285 0.556 5.877) 6.041 7.316 ( -2.851 -5.729 3.139) 7.128 7.316 ( 2.851 -5.729 3.139) 7.128 7.661 ( -4.117 -3.946 2.123) 6.085 7.661 ( 4.117 -3.946 2.123) 6.085 7.873 ( -2.682 3.565 0.833) 4.538 7.873 ( 2.682 3.565 0.833) 4.538 8.075 ( -1.254 0.994 -0.544) 1.690 8.075 ( 1.254 0.994 -0.544) 1.690 8.775 ( -1.453 8.323 -3.092) 8.996 8.775 ( 1.453 8.323 -3.092) 8.996 8.958 ( -1.632 -0.706 -1.297) 2.200 8.958 ( 1.632 -0.706 -1.297) 2.200 9.055 ( -3.626 3.895 -0.587) 5.354 9.055 ( 3.626 3.895 -0.587) 5.354 9.628 ( -4.143 -1.441 5.670) 7.169 9.628 ( 4.143 -1.441 5.670) 7.169 9.959 ( -0.921 0.710 -0.353) 1.215 9.959 ( 0.921 0.710 -0.353) 1.215 10.204 ( -5.182 -0.706 -7.469) 9.118 10.204 ( 5.182 -0.706 -7.469) 9.118 10.654 ( -3.227 -0.495 3.108) 4.508 10.654 ( 3.227 -0.495 3.108) 4.508 11.099 ( -4.029 -3.966 1.264) 5.793 11.099 ( 4.029 -3.966 1.264) 5.793 ======================= Grid point 45 (19/60) ======================= q-point: ( 0.00 0.29 0.12) 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 0.000 15.790 9.390) 18.370 1.010 ( 0.000 14.207 13.734) 19.760 1.421 ( 0.000 1.332 -2.844) 3.140 1.503 ( 0.000 6.647 1.254) 6.764 1.556 ( 0.000 8.080 0.307) 8.085 1.563 ( 0.000 1.338 0.588) 1.461 1.609 ( 0.000 -3.625 -0.837) 3.721 1.619 ( 0.000 -1.887 -2.667) 3.267 1.810 ( 0.000 28.969 15.274) 32.749 1.846 ( 0.000 8.445 -1.821) 8.639 1.858 ( 0.000 0.783 1.606) 1.787 2.009 ( 0.000 2.220 -1.811) 2.865 2.084 ( 0.000 1.427 1.415) 2.009 2.113 ( 0.000 0.544 -3.791) 3.830 2.149 ( 0.000 2.471 -0.487) 2.519 2.264 ( 0.000 -3.789 2.777) 4.697 2.350 ( 0.000 2.966 -0.588) 3.023 2.441 ( 0.000 -0.047 -1.098) 1.099 2.452 ( 0.000 -2.453 -2.927) 3.819 2.536 ( 0.000 1.384 2.124) 2.535 2.547 ( 0.000 3.523 1.579) 3.861 2.824 ( 0.000 4.086 -7.093) 8.185 3.013 ( 0.000 9.733 5.753) 11.306 3.119 ( 0.000 4.026 -2.128) 4.554 3.220 ( 0.000 -11.644 -6.040) 13.118 3.325 ( 0.000 7.364 12.524) 14.529 3.454 ( 0.000 7.468 -2.179) 7.780 3.514 ( 0.000 -8.296 6.506) 10.543 3.733 ( 0.000 -10.555 -12.690) 16.506 3.954 ( 0.000 -10.354 -0.571) 10.370 4.006 ( 0.000 1.443 -14.468) 14.540 4.111 ( 0.000 -4.469 -2.055) 4.918 4.493 ( 0.000 -2.278 8.156) 8.468 4.530 ( 0.000 -0.826 6.757) 6.808 4.658 ( 0.000 -8.089 4.035) 9.039 4.982 ( 0.000 -9.521 -5.850) 11.174 5.941 ( 0.000 3.947 -0.002) 3.947 5.974 ( 0.000 2.758 -0.978) 2.926 6.044 ( 0.000 3.115 1.076) 3.295 6.130 ( 0.000 -1.160 1.544) 1.931 6.331 ( 0.000 3.168 0.031) 3.168 6.358 ( 0.000 0.835 -5.706) 5.767 6.368 ( 0.000 6.728 1.782) 6.960 6.588 ( 0.000 2.706 -4.284) 5.067 6.596 ( 0.000 1.158 -3.397) 3.589 6.618 ( 0.000 4.553 -7.748) 8.986 6.639 ( 0.000 1.738 -6.355) 6.589 6.701 ( 0.000 2.183 -5.028) 5.482 6.709 ( 0.000 0.418 -1.796) 1.844 6.734 ( 0.000 1.245 -2.673) 2.948 6.744 ( 0.000 0.649 -1.817) 1.929 6.762 ( 0.000 -2.261 -1.122) 2.524 6.839 ( 0.000 0.436 -0.564) 0.712 6.870 ( 0.000 -0.399 -3.034) 3.060 6.968 ( 0.000 -2.947 -0.401) 2.974 6.998 ( 0.000 1.067 -0.974) 1.445 7.053 ( 0.000 -1.533 7.356) 7.514 7.118 ( 0.000 4.343 0.934) 4.443 7.192 ( 0.000 1.129 5.615) 5.727 7.247 ( 0.000 -7.527 5.052) 9.066 7.307 ( 0.000 3.712 2.159) 4.295 7.377 ( 0.000 -3.159 -1.640) 3.559 7.380 ( 0.000 -3.633 3.923) 5.347 7.636 ( 0.000 -5.915 -0.795) 5.968 7.864 ( 0.000 6.253 2.330) 6.673 8.034 ( 0.000 8.272 1.125) 8.348 8.045 ( 0.000 2.261 -0.259) 2.275 8.106 ( 0.000 1.060 0.838) 1.351 8.839 ( 0.000 1.841 -0.613) 1.940 8.882 ( 0.000 -1.724 -3.753) 4.130 8.894 ( 0.000 -1.397 0.519) 1.491 9.021 ( 0.000 0.868 -0.288) 0.914 9.161 ( 0.000 1.579 -0.724) 1.737 9.202 ( 0.000 7.674 -8.311) 11.312 9.639 ( 0.000 0.879 4.259) 4.348 9.749 ( 0.000 -3.088 -2.693) 4.098 9.962 ( 0.000 0.933 -2.610) 2.771 9.968 ( 0.000 1.579 -3.817) 4.131 10.024 ( 0.000 2.654 -1.832) 3.225 10.257 ( 0.000 -3.927 0.825) 4.013 10.631 ( 0.000 1.737 0.734) 1.886 10.726 ( 0.000 1.623 3.090) 3.490 10.870 ( 0.000 -5.423 2.652) 6.037 11.094 ( 0.000 -6.030 -0.081) 6.030 ======================= Grid point 46 (20/60) ======================= q-point: ( 0.25 0.29 0.12) 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( 5.296 13.823 8.099) 16.874 1.083 ( 7.011 12.724 11.095) 18.280 1.353 ( -8.701 4.543 0.941) 9.861 1.394 ( -7.995 7.154 2.763) 11.078 1.532 ( 1.208 1.673 0.496) 2.123 1.585 ( -0.624 0.518 -1.440) 1.653 1.600 ( -1.366 -2.038 -1.900) 3.104 1.642 ( 0.575 -3.581 -1.970) 4.128 1.837 ( 0.947 5.457 -4.104) 6.894 1.889 ( 4.735 9.081 3.390) 10.788 1.937 ( 4.752 9.644 3.791) 11.400 2.019 ( 5.688 12.471 4.963) 14.577 2.052 ( -2.867 1.648 1.202) 3.519 2.129 ( 1.917 1.086 -1.923) 2.924 2.234 ( 7.233 3.624 -0.073) 8.090 2.242 ( -2.068 -2.222 1.476) 3.375 2.363 ( 1.574 3.080 -0.341) 3.475 2.406 ( -3.104 2.964 -1.364) 4.504 2.464 ( 0.789 -1.664 -2.061) 2.764 2.509 ( -1.804 1.191 1.564) 2.668 2.535 ( -2.305 0.812 0.757) 2.559 2.749 ( -17.044 12.785 6.817) 22.370 2.874 ( 1.948 3.562 -1.951) 4.504 3.111 ( -7.532 -0.028 1.731) 7.728 3.187 ( 3.379 -0.262 -1.401) 3.668 3.305 ( -3.464 6.820 2.947) 8.197 3.552 ( 9.016 -4.784 -3.943) 10.942 3.627 ( 6.900 -7.650 2.531) 10.608 3.741 ( 0.610 -5.001 -12.460) 13.440 3.932 ( -4.609 -2.679 -7.190) 8.951 3.987 ( 1.639 -8.299 -0.687) 8.487 4.111 ( -0.879 -3.443 -3.938) 5.305 4.494 ( 1.028 -1.811 8.662) 8.908 4.574 ( 0.743 -3.773 7.110) 8.083 4.672 ( 4.019 -6.960 0.486) 8.051 4.933 ( -4.934 -9.059 -5.269) 11.583 5.950 ( 1.029 4.017 -0.157) 4.149 5.990 ( 0.764 3.131 -1.204) 3.441 6.041 ( 0.163 2.290 1.355) 2.666 6.099 ( -2.311 0.208 1.758) 2.911 6.309 ( -0.605 4.077 -0.570) 4.161 6.347 ( -1.876 6.193 1.422) 6.626 6.421 ( 4.188 -0.005 -4.407) 6.080 6.558 ( -2.390 1.062 -4.706) 5.384 6.587 ( -0.787 2.496 -4.648) 5.334 6.626 ( -1.893 2.262 -5.974) 6.662 6.636 ( 1.827 2.268 -3.560) 4.599 6.680 ( -0.255 3.166 -3.848) 4.989 6.710 ( -0.856 3.938 -4.157) 5.789 6.729 ( -1.576 -0.712 -3.399) 3.814 6.762 ( 2.288 0.393 -0.843) 2.470 6.784 ( 2.254 -0.977 -1.161) 2.717 6.853 ( 1.038 0.188 -1.347) 1.711 6.889 ( 1.143 -1.508 -3.172) 3.693 6.979 ( 0.768 -1.851 -0.964) 2.223 7.005 ( 0.774 -0.841 -1.005) 1.522 7.053 ( 0.387 -1.196 6.019) 6.149 7.094 ( -1.609 1.868 2.762) 3.702 7.215 ( -1.786 -5.394 5.986) 8.253 7.223 ( 1.701 1.968 3.199) 4.124 7.282 ( -4.677 -4.086 2.205) 6.590 7.296 ( -1.153 3.766 2.508) 4.669 7.486 ( 5.443 -4.143 0.941) 6.905 7.623 ( -1.525 -5.727 -0.302) 5.934 7.896 ( 2.807 5.411 1.306) 6.234 7.998 ( -2.230 5.394 0.557) 5.863 8.081 ( 2.126 3.562 0.176) 4.152 8.115 ( 0.614 1.550 0.514) 1.745 8.842 ( 0.395 1.853 -1.235) 2.262 8.875 ( -0.704 -0.839 -3.549) 3.714 8.907 ( 1.301 -1.505 -0.038) 1.989 8.992 ( -2.615 -0.323 -1.444) 3.005 9.150 ( 0.793 5.954 -0.340) 6.016 9.238 ( 0.667 8.802 -6.246) 10.813 9.571 ( -3.721 -1.041 6.280) 7.373 9.684 ( -5.360 -2.722 0.787) 6.063 9.969 ( 0.976 2.308 0.391) 2.537 9.985 ( 0.292 1.081 -3.306) 3.491 10.082 ( 4.872 -0.164 -6.300) 7.965 10.238 ( -2.187 -3.762 -2.374) 4.957 10.641 ( 1.139 2.351 1.489) 3.007 10.709 ( -1.600 2.349 2.745) 3.952 10.916 ( 4.239 -5.689 1.788) 7.317 11.071 ( -2.470 -6.012 0.027) 6.500 ======================= Grid point 47 (21/60) ======================= q-point: (-0.50 0.29 0.12) 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( -11.648 9.236 4.764) 15.610 1.123 ( 11.648 9.236 4.764) 15.610 1.247 ( -8.175 9.248 6.804) 14.094 1.247 ( 8.175 9.248 6.804) 14.094 1.557 ( -1.416 0.418 -0.249) 1.497 1.557 ( 1.416 0.418 -0.249) 1.497 1.615 ( -2.471 -3.907 -2.824) 5.417 1.615 ( 2.471 -3.907 -2.824) 5.417 1.886 ( -3.378 3.020 -4.271) 6.227 1.886 ( 3.378 3.020 -4.271) 6.227 1.988 ( -3.498 1.977 0.398) 4.037 1.988 ( 3.498 1.977 0.398) 4.037 2.179 ( -3.624 -0.056 -0.686) 3.689 2.179 ( 3.624 -0.056 -0.686) 3.689 2.290 ( -12.449 13.875 4.726) 19.231 2.290 ( 12.449 13.875 4.726) 19.231 2.400 ( -10.665 9.565 4.901) 15.141 2.400 ( 10.665 9.565 4.901) 15.141 2.431 ( -5.141 5.480 1.688) 7.701 2.431 ( 5.141 5.480 1.688) 7.701 2.501 ( -1.350 -3.267 0.273) 3.545 2.501 ( 1.350 -3.267 0.273) 3.545 2.968 ( -6.660 2.382 -0.111) 7.074 2.968 ( 6.660 2.382 -0.111) 7.074 3.246 ( -2.983 2.733 2.001) 4.513 3.246 ( 2.983 2.733 2.001) 4.513 3.673 ( -3.372 -6.952 -11.810) 14.113 3.673 ( 3.372 -6.952 -11.810) 14.113 3.810 ( -7.144 -4.328 -0.319) 8.358 3.810 ( 7.144 -4.328 -0.319) 8.358 4.058 ( -4.381 -5.190 -1.968) 7.072 4.058 ( 4.381 -5.190 -1.968) 7.072 4.536 ( -2.987 -3.321 7.992) 9.156 4.536 ( 2.987 -3.321 7.992) 9.156 4.806 ( -7.879 -7.745 -3.396) 11.559 4.806 ( 7.879 -7.745 -3.396) 11.559 5.978 ( -1.572 3.989 -0.650) 4.337 5.978 ( 1.572 3.989 -0.650) 4.337 6.062 ( -1.648 0.878 1.544) 2.423 6.062 ( 1.648 0.878 1.544) 2.423 6.314 ( -1.176 5.391 0.541) 5.544 6.314 ( 1.176 5.391 0.541) 5.544 6.498 ( -3.734 0.322 -4.375) 5.761 6.498 ( 3.734 0.322 -4.375) 5.761 6.590 ( -1.169 2.163 -4.961) 5.536 6.590 ( 1.169 2.163 -4.961) 5.536 6.672 ( -1.595 2.440 -2.516) 3.851 6.672 ( 1.595 2.440 -2.516) 3.851 6.703 ( -0.866 2.621 -4.084) 4.930 6.703 ( 0.866 2.621 -4.084) 4.930 6.797 ( -1.005 -0.068 -2.010) 2.248 6.797 ( 1.005 -0.068 -2.010) 2.248 6.883 ( -1.706 -0.766 -1.702) 2.528 6.883 ( 1.706 -0.766 -1.702) 2.528 7.002 ( -1.301 -2.067 -1.630) 2.936 7.002 ( 1.301 -2.067 -1.630) 2.936 7.071 ( -1.137 -0.407 3.616) 3.812 7.071 ( 1.137 -0.407 3.616) 3.812 7.205 ( -2.218 -4.836 4.916) 7.244 7.205 ( 2.218 -4.836 4.916) 7.244 7.266 ( -1.971 3.702 2.886) 5.091 7.266 ( 1.971 3.702 2.886) 5.091 7.574 ( -3.617 -5.150 0.488) 6.312 7.574 ( 3.617 -5.150 0.488) 6.312 7.951 ( -2.712 4.906 0.505) 5.628 7.951 ( 2.712 4.906 0.505) 5.628 8.114 ( -0.958 2.144 0.111) 2.351 8.114 ( 0.958 2.144 0.111) 2.351 8.857 ( -1.056 1.139 -2.645) 3.067 8.857 ( 1.056 1.139 -2.645) 3.067 8.942 ( -2.317 -1.385 -1.203) 2.956 8.942 ( 2.317 -1.385 -1.203) 2.956 9.197 ( -3.574 9.885 -1.069) 10.565 9.197 ( 3.574 9.885 -1.069) 10.565 9.583 ( -4.285 -3.382 3.894) 6.706 9.583 ( 4.285 -3.382 3.894) 6.706 9.983 ( -0.441 2.037 -0.769) 2.221 9.983 ( 0.441 2.037 -0.769) 2.221 10.173 ( -4.383 -2.703 -6.098) 7.982 10.173 ( 4.383 -2.703 -6.098) 7.982 10.673 ( -2.016 2.937 2.240) 4.208 10.673 ( 2.016 2.937 2.240) 4.208 11.004 ( -4.358 -5.931 0.563) 7.381 11.004 ( 4.358 -5.931 0.563) 7.381 ======================= Grid point 50 (22/60) ======================= q-point: ( 0.00 0.43 0.12) 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 0.000 14.153 4.150) 14.749 1.249 ( 0.000 10.370 6.825) 12.415 1.418 ( 0.000 -3.697 1.293) 3.917 1.461 ( 0.000 -10.513 1.801) 10.666 1.493 ( 0.000 0.816 -0.270) 0.860 1.553 ( 0.000 -4.197 -1.825) 4.577 1.658 ( 0.000 3.540 0.852) 3.641 1.675 ( 0.000 3.068 2.362) 3.872 1.877 ( 0.000 2.421 0.572) 2.488 1.942 ( 0.000 -2.140 -1.127) 2.419 2.018 ( 0.000 6.148 -1.354) 6.295 2.127 ( 0.000 -1.569 -1.226) 1.991 2.164 ( 0.000 1.618 -1.356) 2.111 2.181 ( 0.000 -3.305 -0.101) 3.307 2.221 ( 0.000 7.595 0.217) 7.598 2.356 ( 0.000 -5.901 -2.271) 6.323 2.375 ( 0.000 20.827 4.899) 21.395 2.403 ( 0.000 1.486 -1.825) 2.353 2.448 ( 0.000 5.430 0.534) 5.456 2.576 ( 0.000 1.558 1.014) 1.859 2.599 ( 0.000 2.123 1.665) 2.698 2.867 ( 0.000 -20.186 -0.283) 20.188 2.962 ( 0.000 10.826 -8.004) 13.464 3.187 ( 0.000 -8.756 -7.219) 11.349 3.227 ( 0.000 11.791 1.628) 11.903 3.367 ( 0.000 -2.854 6.851) 7.422 3.445 ( 0.000 4.429 9.907) 10.852 3.536 ( 0.000 -8.934 -7.245) 11.503 3.592 ( 0.000 7.573 -6.655) 10.082 3.758 ( 0.000 -10.053 -1.404) 10.150 4.011 ( 0.000 -0.249 -2.378) 2.391 4.035 ( 0.000 -3.095 2.226) 3.813 4.466 ( 0.000 0.117 5.060) 5.061 4.513 ( 0.000 -4.488 2.090) 4.951 4.605 ( 0.000 6.602 2.453) 7.043 4.783 ( 0.000 -11.002 -3.229) 11.466 6.001 ( 0.000 2.074 0.200) 2.084 6.012 ( 0.000 0.919 -0.458) 1.027 6.087 ( 0.000 1.591 0.250) 1.611 6.111 ( 0.000 -1.064 0.779) 1.318 6.362 ( 0.000 0.660 -1.866) 1.979 6.366 ( 0.000 0.095 -3.809) 3.810 6.502 ( 0.000 6.969 -0.648) 6.999 6.616 ( 0.000 -3.491 -4.380) 5.601 6.621 ( 0.000 1.093 -1.078) 1.535 6.624 ( 0.000 -0.241 -2.182) 2.196 6.665 ( 0.000 1.339 -5.886) 6.036 6.700 ( 0.000 -0.031 -3.047) 3.047 6.708 ( 0.000 -1.234 -2.268) 2.582 6.727 ( 0.000 -0.304 -3.500) 3.514 6.783 ( 0.000 3.976 -4.118) 5.724 6.805 ( 0.000 2.100 -4.807) 5.245 6.851 ( 0.000 0.893 -0.359) 0.962 6.889 ( 0.000 0.325 -0.053) 0.329 6.910 ( 0.000 -1.058 2.863) 3.052 6.970 ( 0.000 -3.532 2.157) 4.139 7.051 ( 0.000 1.543 6.308) 6.494 7.113 ( 0.000 -5.071 5.299) 7.334 7.215 ( 0.000 4.688 0.722) 4.743 7.235 ( 0.000 3.226 3.846) 5.020 7.306 ( 0.000 -4.316 -0.654) 4.365 7.307 ( 0.000 -3.911 3.133) 5.011 7.403 ( 0.000 5.958 -0.407) 5.972 7.520 ( 0.000 -6.341 -1.297) 6.473 7.989 ( 0.000 6.332 1.316) 6.467 8.074 ( 0.000 -1.724 1.216) 2.110 8.120 ( 0.000 1.938 -1.178) 2.268 8.134 ( 0.000 1.889 -1.117) 2.195 8.856 ( 0.000 -0.619 -2.058) 2.149 8.860 ( 0.000 -0.663 -0.642) 0.923 8.900 ( 0.000 3.491 1.403) 3.762 8.981 ( 0.000 -4.230 0.641) 4.279 9.221 ( 0.000 3.684 0.140) 3.687 9.264 ( 0.000 -0.222 -1.834) 1.847 9.661 ( 0.000 1.523 0.879) 1.758 9.697 ( 0.000 -2.366 -1.890) 3.028 9.979 ( 0.000 0.677 -4.961) 5.007 9.983 ( 0.000 0.266 -5.041) 5.048 10.091 ( 0.000 3.987 -1.019) 4.115 10.171 ( 0.000 -4.642 0.406) 4.660 10.682 ( 0.000 3.782 0.971) 3.905 10.768 ( 0.000 -5.003 1.372) 5.188 10.822 ( 0.000 7.005 0.518) 7.024 10.965 ( 0.000 -7.583 -0.166) 7.585 ======================= Grid point 51 (23/60) ======================= q-point: ( 0.25 0.43 0.12) 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( 1.720 12.494 3.691) 13.140 1.293 ( 3.912 8.372 4.750) 10.390 1.397 ( -2.173 -1.447 0.177) 2.616 1.463 ( 1.301 -6.252 1.677) 6.603 1.497 ( -5.983 1.890 1.140) 6.377 1.521 ( -1.463 -2.170 1.288) 2.917 1.572 ( -1.763 -0.722 0.906) 2.110 1.610 ( -5.823 -1.567 3.438) 6.942 1.917 ( 1.942 2.471 -1.941) 3.694 1.949 ( 0.488 -0.872 -2.799) 2.972 1.989 ( -2.619 4.685 -2.431) 5.892 2.079 ( -4.652 -2.889 -0.291) 5.484 2.182 ( 3.421 5.247 -2.116) 6.612 2.245 ( 3.896 2.289 -0.366) 4.533 2.265 ( 4.701 1.649 0.293) 4.990 2.370 ( 1.428 -5.180 -1.525) 5.586 2.411 ( 1.730 2.982 -1.339) 3.698 2.433 ( 0.500 -0.353 -2.134) 2.220 2.479 ( 4.730 16.080 5.857) 17.755 2.548 ( -2.305 1.942 0.614) 3.075 2.574 ( -0.676 7.222 3.008) 7.852 2.885 ( 2.791 -11.552 0.312) 11.888 2.987 ( -7.348 8.487 -0.322) 11.231 3.033 ( -3.189 3.887 -0.177) 5.031 3.252 ( -2.408 3.297 -1.769) 4.450 3.345 ( 2.002 -8.786 -5.757) 10.694 3.426 ( -2.317 1.920 0.335) 3.028 3.531 ( -0.171 -5.516 -0.083) 5.520 3.696 ( 6.680 2.194 -4.451) 8.321 3.810 ( 5.626 -8.448 0.620) 10.168 3.939 ( -5.281 2.974 1.819) 6.328 4.032 ( -2.298 -5.471 0.218) 5.938 4.487 ( 2.004 1.210 3.939) 4.582 4.551 ( 3.847 -5.372 1.135) 6.704 4.586 ( -1.720 5.634 2.555) 6.421 4.747 ( -3.713 -10.207 -2.807) 11.218 6.012 ( 1.135 2.274 0.045) 2.542 6.027 ( 1.388 0.694 -0.228) 1.569 6.075 ( -1.139 1.328 0.277) 1.771 6.094 ( -1.482 -0.690 0.864) 1.850 6.367 ( 1.189 2.382 -2.249) 3.485 6.402 ( 2.763 -1.273 -3.340) 4.518 6.464 ( -3.003 5.067 -1.136) 5.999 6.539 ( -3.926 -2.663 -2.969) 5.596 6.635 ( 0.920 3.171 -3.460) 4.783 6.679 ( 1.951 2.152 -2.043) 3.551 6.689 ( -1.027 2.764 -4.001) 4.970 6.697 ( 1.406 -2.563 -4.500) 5.366 6.723 ( 2.748 -0.655 -1.725) 3.310 6.743 ( 0.830 -1.201 -4.420) 4.654 6.774 ( -0.464 3.667 -4.003) 5.449 6.806 ( -0.238 1.202 -4.098) 4.277 6.856 ( 0.651 0.708 -0.094) 0.966 6.888 ( -0.307 1.602 0.841) 1.835 6.916 ( 0.519 -3.463 1.584) 3.843 6.962 ( -0.976 -3.789 1.451) 4.173 7.052 ( 0.626 1.238 5.961) 6.120 7.099 ( -0.590 -3.468 5.825) 6.805 7.151 ( -3.583 2.233 3.307) 5.363 7.211 ( -4.785 -3.557 2.878) 6.621 7.302 ( 3.577 5.077 1.308) 6.347 7.393 ( -0.761 5.382 -0.461) 5.455 7.400 ( 4.163 -4.453 0.910) 6.164 7.509 ( -1.211 -6.241 -0.906) 6.422 8.010 ( 1.897 5.905 0.783) 6.251 8.082 ( -0.009 1.403 0.222) 1.421 8.103 ( -0.493 0.419 -0.265) 0.699 8.138 ( -0.223 -0.052 -0.905) 0.934 8.860 ( 0.447 -0.116 -1.856) 1.913 8.870 ( 0.910 -0.397 -0.807) 1.279 8.893 ( -0.545 1.915 0.441) 2.040 8.952 ( -2.454 -3.343 -0.095) 4.148 9.263 ( 4.420 5.500 0.640) 7.085 9.325 ( 5.358 -0.031 -1.450) 5.551 9.573 ( -7.503 1.800 1.391) 7.840 9.626 ( -6.400 -3.266 -0.434) 7.198 10.007 ( 1.937 1.400 -3.767) 4.461 10.015 ( 2.605 1.265 -3.838) 4.808 10.087 ( -0.159 1.564 -2.570) 3.013 10.153 ( -1.830 -4.695 -1.287) 5.200 10.707 ( 2.394 4.659 1.003) 5.333 10.802 ( 0.341 2.485 0.892) 2.662 10.811 ( 1.546 -1.359 0.612) 2.148 10.943 ( -2.234 -7.369 -0.085) 7.701 ======================= Grid point 52 (24/60) ======================= q-point: (-0.50 0.43 0.12) 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( -6.912 8.271 2.209) 11.002 1.292 ( 6.912 8.271 2.209) 11.002 1.377 ( -3.012 2.465 1.617) 4.214 1.377 ( 3.012 2.465 1.617) 4.214 1.510 ( -2.153 -2.579 3.872) 5.127 1.510 ( 2.153 -2.579 3.872) 5.127 1.543 ( -1.247 -3.432 0.855) 3.751 1.543 ( 1.247 -3.432 0.855) 3.751 1.939 ( -1.483 2.897 -3.794) 4.999 1.939 ( 1.483 2.897 -3.794) 4.999 1.994 ( -3.532 -2.269 -1.226) 4.373 1.994 ( 3.532 -2.269 -1.226) 4.373 2.251 ( -2.163 6.978 -0.877) 7.358 2.251 ( 2.163 6.978 -0.877) 7.358 2.368 ( -2.708 -3.616 -1.469) 4.750 2.368 ( 2.708 -3.616 -1.469) 4.750 2.456 ( -2.028 1.188 -0.120) 2.353 2.456 ( 2.028 1.188 -0.120) 2.353 2.471 ( -2.822 0.315 -0.487) 2.881 2.471 ( 2.822 0.315 -0.487) 2.881 2.741 ( -13.347 17.857 6.716) 23.283 2.741 ( 13.347 17.857 6.716) 23.283 2.972 ( -5.490 -5.122 1.356) 7.630 2.972 ( 5.490 -5.122 1.356) 7.630 3.290 ( -5.205 5.237 -4.775) 8.793 3.290 ( 5.205 5.237 -4.775) 8.793 3.477 ( -4.782 -12.467 -5.266) 14.354 3.477 ( 4.782 -12.467 -5.266) 14.354 3.821 ( -6.300 4.921 1.788) 8.192 3.821 ( 6.300 4.921 1.788) 8.192 3.944 ( -6.414 -6.980 1.053) 9.538 3.944 ( 6.414 -6.980 1.053) 9.538 4.536 ( -2.818 3.627 2.979) 5.474 4.536 ( 2.818 3.627 2.979) 5.474 4.653 ( -5.653 -7.992 -1.275) 9.872 4.653 ( 5.653 -7.992 -1.275) 9.872 6.038 ( -1.233 2.344 -0.159) 2.654 6.038 ( 1.233 2.344 -0.159) 2.654 6.065 ( -1.161 -0.571 0.715) 1.478 6.065 ( 1.161 -0.571 0.715) 1.478 6.404 ( -2.516 4.099 -1.807) 5.138 6.404 ( 2.516 4.099 -1.807) 5.138 6.468 ( -3.450 -2.778 -3.223) 5.478 6.468 ( 3.450 -2.778 -3.223) 5.478 6.660 ( -1.675 4.044 -4.044) 5.960 6.660 ( 1.675 4.044 -4.044) 5.960 6.705 ( -0.454 0.090 -2.244) 2.291 6.705 ( 0.454 0.090 -2.244) 2.291 6.753 ( -0.393 2.219 -4.849) 5.347 6.753 ( 0.393 2.219 -4.849) 5.347 6.788 ( -1.658 -0.851 -2.875) 3.426 6.788 ( 1.658 -0.851 -2.875) 3.426 6.876 ( -1.064 0.803 0.563) 1.447 6.876 ( 1.064 0.803 0.563) 1.447 6.933 ( -1.516 -4.419 1.127) 4.806 6.933 ( 1.516 -4.419 1.127) 4.806 7.084 ( -2.469 1.735 4.601) 5.502 7.084 ( 2.469 1.735 4.601) 5.502 7.130 ( -3.085 -3.162 5.057) 6.715 7.130 ( 3.085 -3.162 5.057) 6.715 7.360 ( -2.391 5.757 0.460) 6.251 7.360 ( 2.391 5.757 0.460) 6.251 7.471 ( -2.890 -5.819 -0.090) 6.498 7.471 ( 2.890 -5.819 -0.090) 6.498 8.051 ( -2.240 5.217 -0.123) 5.679 8.051 ( 2.240 5.217 -0.123) 5.679 8.122 ( -1.334 -1.753 -0.141) 2.207 8.122 ( 1.334 -1.753 -0.141) 2.207 8.872 ( -0.693 1.208 -1.180) 1.826 8.872 ( 0.693 1.208 -1.180) 1.826 8.906 ( -2.052 -2.173 -0.669) 3.063 8.906 ( 2.052 -2.173 -0.669) 3.063 9.371 ( -4.985 8.169 -0.361) 9.576 9.371 ( 4.985 8.169 -0.361) 9.576 9.499 ( -4.684 -5.565 1.653) 7.459 9.499 ( 4.684 -5.565 1.653) 7.459 10.036 ( -0.758 3.493 -2.079) 4.135 10.036 ( 0.758 3.493 -2.079) 4.135 10.108 ( -2.446 -3.963 -3.993) 6.135 10.108 ( 2.446 -3.963 -3.993) 6.135 10.760 ( -2.815 6.022 0.805) 6.696 10.760 ( 2.815 6.022 0.805) 6.696 10.883 ( -3.854 -6.733 0.248) 7.762 10.883 ( 3.854 -6.733 0.248) 7.762 ======================= Grid point 70 (25/60) ======================= 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 0.000 0.000 17.277) 17.277 0.939 ( 0.000 0.000 19.914) 19.914 1.115 ( 0.000 0.000 -0.116) 0.116 1.374 ( 0.000 0.000 -0.096) 0.096 1.438 ( 0.000 0.000 0.152) 0.152 1.480 ( 0.000 0.000 -5.789) 5.789 1.547 ( 0.000 0.000 -0.342) 0.342 1.612 ( 0.000 0.000 -3.148) 3.148 1.715 ( 0.000 0.000 5.846) 5.846 1.795 ( 0.000 0.000 -1.551) 1.551 1.797 ( 0.000 0.000 19.639) 19.639 1.924 ( 0.000 0.000 18.645) 18.645 2.020 ( 0.000 0.000 -5.613) 5.613 2.115 ( 0.000 0.000 -3.149) 3.149 2.251 ( 0.000 0.000 1.049) 1.049 2.265 ( 0.000 0.000 1.631) 1.631 2.338 ( 0.000 0.000 -1.293) 1.293 2.346 ( 0.000 0.000 0.117) 0.117 2.419 ( 0.000 0.000 -2.405) 2.405 2.598 ( 0.000 0.000 4.834) 4.834 2.651 ( 0.000 0.000 5.966) 5.966 2.880 ( 0.000 0.000 7.341) 7.341 2.898 ( 0.000 0.000 4.432) 4.432 2.977 ( 0.000 0.000 -0.895) 0.895 3.242 ( 0.000 0.000 -0.448) 0.448 3.364 ( 0.000 0.000 8.464) 8.464 3.498 ( 0.000 0.000 -6.303) 6.303 3.513 ( 0.000 0.000 -5.540) 5.540 3.665 ( 0.000 0.000 -8.129) 8.129 3.672 ( 0.000 0.000 -10.334) 10.334 4.089 ( 0.000 0.000 -7.303) 7.303 4.170 ( 0.000 0.000 -1.386) 1.386 4.655 ( 0.000 0.000 -4.840) 4.840 4.694 ( 0.000 0.000 2.497) 2.497 4.969 ( 0.000 0.000 -10.387) 10.387 4.975 ( 0.000 0.000 4.222) 4.222 5.814 ( 0.000 0.000 -0.740) 0.740 5.855 ( 0.000 0.000 -2.105) 2.105 5.990 ( 0.000 0.000 2.441) 2.441 6.063 ( 0.000 0.000 4.820) 4.820 6.162 ( 0.000 0.000 0.470) 0.470 6.258 ( 0.000 0.000 3.239) 3.239 6.280 ( 0.000 0.000 0.445) 0.445 6.335 ( 0.000 0.000 -2.299) 2.299 6.478 ( 0.000 0.000 -3.667) 3.667 6.487 ( 0.000 0.000 -4.793) 4.793 6.487 ( 0.000 0.000 -4.197) 4.197 6.562 ( 0.000 0.000 -2.856) 2.856 6.581 ( 0.000 0.000 -4.602) 4.602 6.622 ( 0.000 0.000 -3.875) 3.875 6.735 ( 0.000 0.000 -6.872) 6.872 6.755 ( 0.000 0.000 -4.709) 4.709 6.797 ( 0.000 0.000 -1.434) 1.434 6.864 ( 0.000 0.000 0.833) 0.833 6.952 ( 0.000 0.000 1.134) 1.134 6.980 ( 0.000 0.000 -1.242) 1.242 7.072 ( 0.000 0.000 3.993) 3.993 7.217 ( 0.000 0.000 5.955) 5.955 7.331 ( 0.000 0.000 6.003) 6.003 7.360 ( 0.000 0.000 4.797) 4.797 7.387 ( 0.000 0.000 -2.094) 2.094 7.456 ( 0.000 0.000 -1.055) 1.055 7.681 ( 0.000 0.000 7.118) 7.118 7.751 ( 0.000 0.000 3.213) 3.213 7.810 ( 0.000 0.000 1.344) 1.344 7.935 ( 0.000 0.000 -1.789) 1.789 7.979 ( 0.000 0.000 -2.300) 2.300 8.044 ( 0.000 0.000 -1.483) 1.483 8.519 ( 0.000 0.000 2.438) 2.438 8.803 ( 0.000 0.000 -3.338) 3.338 8.862 ( 0.000 0.000 0.727) 0.727 8.939 ( 0.000 0.000 0.090) 0.090 8.982 ( 0.000 0.000 -1.492) 1.492 9.043 ( 0.000 0.000 -4.597) 4.597 9.773 ( 0.000 0.000 6.144) 6.144 9.790 ( 0.000 0.000 -1.420) 1.420 9.869 ( 0.000 0.000 -1.533) 1.533 9.942 ( 0.000 0.000 -1.842) 1.842 9.945 ( 0.000 0.000 -1.904) 1.904 10.237 ( 0.000 0.000 -2.509) 2.509 10.620 ( 0.000 0.000 0.518) 0.518 10.753 ( 0.000 0.000 -5.205) 5.205 11.200 ( 0.000 0.000 0.373) 0.373 11.220 ( 0.000 0.000 -0.138) 0.138 ======================= Grid point 71 (26/60) ======================= q-point: ( 0.25 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 4.152 0.000 12.970) 13.618 1.007 ( 6.893 0.000 17.226) 18.554 1.109 ( -2.303 0.000 1.154) 2.576 1.356 ( -7.571 0.000 5.841) 9.562 1.390 ( 2.891 0.000 1.957) 3.491 1.503 ( 1.886 0.000 -4.873) 5.225 1.584 ( -2.589 0.000 -0.960) 2.762 1.616 ( 5.885 0.000 -5.530) 8.076 1.648 ( -4.233 0.000 -0.009) 4.233 1.859 ( -0.294 0.000 -1.464) 1.493 1.897 ( 7.704 0.000 0.031) 7.704 1.919 ( 3.054 0.000 18.170) 18.425 2.060 ( 7.976 0.000 7.854) 11.194 2.177 ( 3.273 0.000 0.251) 3.283 2.205 ( -5.947 0.000 0.071) 5.947 2.266 ( 1.362 0.000 1.167) 1.793 2.283 ( -3.473 0.000 1.580) 3.816 2.327 ( -1.133 0.000 0.202) 1.151 2.422 ( -1.217 0.000 0.526) 1.326 2.556 ( -2.916 0.000 3.923) 4.888 2.618 ( -3.840 0.000 5.865) 7.011 2.736 ( -12.359 0.000 10.724) 16.363 2.932 ( 3.534 0.000 4.942) 6.076 3.044 ( 4.628 0.000 -2.814) 5.416 3.195 ( -10.058 0.000 5.516) 11.472 3.205 ( -2.905 0.000 -0.441) 2.939 3.453 ( -0.440 0.000 -7.544) 7.556 3.634 ( -3.927 0.000 -8.992) 9.812 3.686 ( 12.033 0.000 -3.783) 12.613 3.847 ( 12.048 0.000 -5.851) 13.394 4.039 ( -5.180 0.000 -6.796) 8.545 4.146 ( -2.862 0.000 -5.643) 6.328 4.665 ( 2.858 0.000 -4.818) 5.602 4.754 ( 2.877 0.000 -1.490) 3.240 4.920 ( -2.395 0.000 -1.324) 2.737 4.983 ( -1.093 0.000 0.467) 1.189 5.824 ( 1.015 0.000 -0.792) 1.287 5.856 ( -0.063 0.000 -1.905) 1.906 6.007 ( 1.615 0.000 2.242) 2.763 6.055 ( -0.746 0.000 4.217) 4.282 6.167 ( 0.717 0.000 0.857) 1.117 6.254 ( -2.488 0.000 0.627) 2.566 6.295 ( 2.866 0.000 -0.521) 2.913 6.339 ( 0.261 0.000 -2.690) 2.703 6.487 ( 0.913 0.000 -3.581) 3.696 6.491 ( 0.578 0.000 -4.529) 4.566 6.514 ( 1.619 0.000 -4.449) 4.734 6.542 ( -1.624 0.000 -3.178) 3.569 6.570 ( -0.185 0.000 -3.433) 3.438 6.645 ( 1.900 0.000 -3.805) 4.253 6.688 ( -4.389 0.000 -3.533) 5.634 6.720 ( -1.490 0.000 -6.014) 6.196 6.846 ( 2.583 0.000 -2.354) 3.494 6.873 ( 0.661 0.000 -0.082) 0.666 6.957 ( 0.508 0.000 0.404) 0.649 6.978 ( -0.274 0.000 -1.169) 1.201 7.097 ( 2.406 0.000 3.992) 4.661 7.200 ( -1.792 0.000 5.551) 5.833 7.335 ( 0.381 0.000 5.819) 5.831 7.355 ( -0.459 0.000 4.960) 4.981 7.375 ( -0.367 0.000 -0.545) 0.657 7.440 ( -1.970 0.000 -0.974) 2.198 7.718 ( 3.181 0.000 5.034) 5.955 7.777 ( 2.649 0.000 2.671) 3.762 7.805 ( -0.730 0.000 1.852) 1.991 7.934 ( -4.115 0.000 -0.999) 4.235 7.970 ( 3.015 0.000 -2.780) 4.101 8.042 ( -0.359 0.000 -1.873) 1.907 8.564 ( 4.129 0.000 1.397) 4.358 8.746 ( -4.333 0.000 -1.557) 4.605 8.903 ( 2.659 0.000 -0.781) 2.772 8.950 ( 1.230 0.000 -0.489) 1.324 8.973 ( -0.916 0.000 -1.445) 1.711 9.026 ( -1.722 0.000 -3.799) 4.171 9.731 ( -1.338 0.000 3.580) 3.822 9.789 ( -2.877 0.000 1.821) 3.405 9.884 ( 2.656 0.000 -3.201) 4.159 9.941 ( -0.420 0.000 -1.754) 1.803 10.002 ( 4.917 0.000 -1.361) 5.102 10.200 ( -3.677 0.000 -2.474) 4.432 10.637 ( 1.861 0.000 0.832) 2.039 10.742 ( -1.652 0.000 -3.356) 3.740 11.164 ( -2.042 0.000 1.440) 2.499 11.202 ( -1.897 0.000 -0.186) 1.906 ======================= Grid point 72 (27/60) ======================= q-point: (-0.50 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( -6.440 0.000 5.857) 8.704 1.015 ( 6.440 0.000 5.857) 8.704 1.178 ( -10.110 0.000 11.599) 15.387 1.178 ( 10.110 0.000 11.599) 15.387 1.479 ( -5.017 0.000 3.364) 6.040 1.479 ( 5.017 0.000 3.364) 6.040 1.578 ( -2.817 0.000 -4.976) 5.718 1.578 ( 2.817 0.000 -4.976) 5.718 1.747 ( -7.338 0.000 -5.427) 9.127 1.747 ( 7.338 0.000 -5.427) 9.127 2.058 ( -8.713 0.000 -0.568) 8.731 2.058 ( 8.713 0.000 -0.568) 8.731 2.062 ( -7.946 0.000 0.413) 7.957 2.062 ( 7.946 0.000 0.413) 7.957 2.298 ( -1.793 0.000 1.188) 2.151 2.298 ( 1.793 0.000 1.188) 2.151 2.339 ( -5.994 0.000 3.064) 6.732 2.339 ( 5.994 0.000 3.064) 6.732 2.362 ( -15.639 0.000 20.574) 25.843 2.362 ( 15.639 0.000 20.574) 25.843 2.590 ( -2.951 0.000 1.752) 3.432 2.590 ( 2.951 0.000 1.752) 3.432 3.032 ( -6.910 0.000 5.622) 8.908 3.032 ( 6.910 0.000 5.622) 8.908 3.132 ( -4.484 0.000 -3.883) 5.932 3.132 ( 4.484 0.000 -3.883) 5.932 3.525 ( -6.359 0.000 -5.236) 8.237 3.525 ( 6.359 0.000 -5.236) 8.237 3.896 ( -9.560 0.000 -5.418) 10.989 3.896 ( 9.560 0.000 -5.418) 10.989 4.046 ( -7.990 0.000 -7.988) 11.298 4.046 ( 7.990 0.000 -7.988) 11.298 4.739 ( -3.794 0.000 -7.049) 8.005 4.739 ( 3.794 0.000 -7.049) 8.005 4.935 ( -3.231 0.000 3.981) 5.127 4.935 ( 3.231 0.000 3.981) 5.127 5.846 ( -1.014 0.000 -1.240) 1.601 5.846 ( 1.014 0.000 -1.240) 1.601 6.037 ( -1.228 0.000 2.763) 3.023 6.037 ( 1.228 0.000 2.763) 3.023 6.200 ( -2.668 0.000 1.062) 2.871 6.200 ( 2.668 0.000 1.062) 2.871 6.335 ( -1.022 0.000 -3.065) 3.230 6.335 ( 1.022 0.000 -3.065) 3.230 6.509 ( -1.226 0.000 -4.640) 4.799 6.509 ( 1.226 0.000 -4.640) 4.799 6.511 ( -1.487 0.000 -3.416) 3.726 6.511 ( 1.487 0.000 -3.416) 3.726 6.610 ( -3.561 0.000 -2.850) 4.561 6.610 ( 3.561 0.000 -2.850) 4.561 6.684 ( -2.122 0.000 -4.546) 5.017 6.684 ( 2.122 0.000 -4.546) 5.017 6.877 ( -0.602 0.000 -1.658) 1.764 6.877 ( 0.602 0.000 -1.658) 1.764 6.969 ( -0.637 0.000 -0.698) 0.945 6.969 ( 0.637 0.000 -0.698) 0.945 7.152 ( -3.021 0.000 4.621) 5.521 7.152 ( 3.021 0.000 4.621) 5.521 7.344 ( -0.595 0.000 5.379) 5.412 7.344 ( 0.595 0.000 5.379) 5.412 7.393 ( -2.237 0.000 -0.051) 2.238 7.393 ( 2.237 0.000 -0.051) 2.238 7.775 ( -2.416 0.000 2.799) 3.698 7.775 ( 2.416 0.000 2.799) 3.698 7.847 ( -4.453 0.000 1.141) 4.597 7.847 ( 4.453 0.000 1.141) 4.597 8.022 ( -1.947 0.000 -2.833) 3.437 8.022 ( 1.947 0.000 -2.833) 3.437 8.655 ( -5.011 0.000 -0.208) 5.015 8.655 ( 5.011 0.000 -0.208) 5.015 8.947 ( -1.868 0.000 -1.270) 2.259 8.947 ( 1.868 0.000 -1.270) 2.259 8.985 ( -2.268 0.000 -2.052) 3.059 8.985 ( 2.268 0.000 -2.052) 3.059 9.736 ( -1.860 0.000 2.677) 3.260 9.736 ( 1.860 0.000 2.677) 3.260 9.925 ( -1.400 0.000 -2.680) 3.024 9.925 ( 1.400 0.000 -2.680) 3.024 10.108 ( -5.634 0.000 -1.827) 5.922 10.108 ( 5.634 0.000 -1.827) 5.922 10.689 ( -3.299 0.000 0.079) 3.300 10.689 ( 3.299 0.000 0.079) 3.300 11.162 ( -1.648 0.000 0.463) 1.712 11.162 ( 1.648 0.000 0.463) 1.712 ======================= Grid point 75 (28/60) ======================= 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 0.000 5.730 17.390) 18.310 1.045 ( 0.000 14.365 14.986) 20.759 1.249 ( 0.000 11.282 -0.430) 11.290 1.422 ( 0.000 5.625 -0.646) 5.662 1.432 ( 0.000 1.159 1.007) 1.536 1.509 ( 0.000 2.260 -3.993) 4.588 1.557 ( 0.000 0.520 -1.886) 1.957 1.637 ( 0.000 3.194 -2.117) 3.832 1.683 ( 0.000 -2.722 2.353) 3.598 1.837 ( 0.000 4.095 -0.358) 4.110 1.889 ( 0.000 7.102 5.929) 9.251 1.993 ( 0.000 8.016 27.653) 28.791 2.030 ( 0.000 1.905 -4.234) 4.643 2.072 ( 0.000 -3.641 -2.838) 4.617 2.192 ( 0.000 -4.171 1.681) 4.497 2.279 ( 0.000 1.968 -0.698) 2.088 2.330 ( 0.000 -0.823 -1.293) 1.533 2.411 ( 0.000 -0.815 -2.756) 2.874 2.434 ( 0.000 5.175 1.800) 5.480 2.563 ( 0.000 -2.642 3.261) 4.197 2.631 ( 0.000 -1.953 5.375) 5.719 2.783 ( 0.000 -3.675 3.002) 4.745 2.998 ( 0.000 2.126 -2.490) 3.274 3.039 ( 0.000 6.893 8.854) 11.221 3.234 ( 0.000 2.004 -2.760) 3.411 3.342 ( 0.000 -11.533 -5.331) 12.705 3.480 ( 0.000 9.511 8.135) 12.516 3.508 ( 0.000 -2.892 -11.104) 11.474 3.668 ( 0.000 0.540 -8.492) 8.509 3.705 ( 0.000 1.062 -3.591) 3.745 4.062 ( 0.000 -2.349 -5.317) 5.813 4.126 ( 0.000 -4.893 -1.149) 5.026 4.623 ( 0.000 -2.724 -3.175) 4.183 4.668 ( 0.000 -2.486 1.910) 3.135 4.910 ( 0.000 -6.477 4.628) 7.961 4.932 ( 0.000 -3.811 -9.419) 10.161 5.855 ( 0.000 3.962 -0.534) 3.998 5.891 ( 0.000 3.290 -1.513) 3.621 6.041 ( 0.000 2.246 3.328) 4.015 6.151 ( 0.000 9.059 -1.293) 9.150 6.183 ( 0.000 -0.089 0.850) 0.855 6.273 ( 0.000 4.588 2.952) 5.456 6.318 ( 0.000 2.795 0.755) 2.895 6.353 ( 0.000 2.628 -3.057) 4.031 6.476 ( 0.000 -0.358 -4.999) 5.012 6.496 ( 0.000 1.422 -4.112) 4.351 6.496 ( 0.000 0.913 -4.007) 4.110 6.578 ( 0.000 0.142 -5.015) 5.017 6.588 ( 0.000 2.334 -3.492) 4.200 6.649 ( 0.000 2.209 -2.857) 3.611 6.730 ( 0.000 -0.923 -5.428) 5.506 6.744 ( 0.000 -0.463 -4.268) 4.293 6.798 ( 0.000 0.195 -1.624) 1.636 6.847 ( 0.000 -1.627 0.558) 1.720 6.967 ( 0.000 1.391 0.781) 1.596 6.983 ( 0.000 0.004 -0.469) 0.469 7.083 ( 0.000 1.729 3.192) 3.630 7.210 ( 0.000 -0.783 5.826) 5.878 7.313 ( 0.000 -1.571 4.641) 4.899 7.355 ( 0.000 -0.375 4.302) 4.318 7.382 ( 0.000 -0.706 -0.963) 1.194 7.426 ( 0.000 -3.439 -0.641) 3.498 7.594 ( 0.000 -6.919 7.455) 10.171 7.739 ( 0.000 -6.055 -0.132) 6.056 7.794 ( 0.000 3.269 0.826) 3.372 7.963 ( 0.000 4.262 1.728) 4.599 8.014 ( 0.000 1.835 -0.265) 1.854 8.060 ( 0.000 2.298 -1.755) 2.891 8.670 ( 0.000 11.367 -2.239) 11.585 8.808 ( 0.000 0.190 -3.963) 3.968 8.899 ( 0.000 2.984 0.016) 2.984 8.942 ( 0.000 2.028 0.491) 2.086 8.982 ( 0.000 0.861 -1.169) 1.452 9.078 ( 0.000 2.842 -3.331) 4.378 9.764 ( 0.000 -2.629 -1.490) 3.022 9.765 ( 0.000 -1.093 5.830) 5.931 9.874 ( 0.000 0.525 -2.833) 2.882 9.935 ( 0.000 -0.698 -1.956) 2.077 9.948 ( 0.000 0.496 -1.806) 1.873 10.238 ( 0.000 -0.268 -3.297) 3.308 10.625 ( 0.000 0.645 0.641) 0.909 10.738 ( 0.000 -1.175 -3.569) 3.758 11.109 ( 0.000 -8.183 2.861) 8.669 11.184 ( 0.000 -3.735 -0.316) 3.748 ======================= Grid point 76 (29/60) ======================= q-point: ( 0.25 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 3.709 6.965 14.831) 16.800 1.104 ( 5.183 11.354 12.481) 17.651 1.252 ( -2.108 12.576 1.955) 12.901 1.354 ( -4.597 0.792 4.114) 6.220 1.446 ( 0.278 5.259 2.086) 5.665 1.513 ( 1.580 1.255 -4.009) 4.488 1.589 ( 1.156 -1.343 -5.063) 5.365 1.614 ( -3.370 0.892 3.135) 4.688 1.660 ( 1.037 1.881 -4.351) 4.853 1.849 ( -0.909 0.947 -1.950) 2.351 1.907 ( -0.823 0.309 -2.190) 2.360 2.007 ( 7.032 7.573 11.008) 15.099 2.072 ( -0.306 -0.792 -0.008) 0.849 2.153 ( 6.524 1.009 10.136) 12.096 2.184 ( 3.585 0.266 2.661) 4.472 2.291 ( -0.656 0.582 -0.841) 1.215 2.322 ( 0.751 1.181 1.682) 2.188 2.370 ( -5.088 5.514 3.415) 8.244 2.417 ( -0.665 -0.130 -0.523) 0.856 2.540 ( -1.847 -1.392 2.705) 3.559 2.593 ( -2.411 -2.369 3.561) 4.910 2.773 ( -8.561 3.321 8.887) 12.779 2.899 ( -0.541 -0.643 4.773) 4.846 3.088 ( -1.342 -0.786 -0.608) 1.670 3.170 ( -1.402 4.578 -1.386) 4.985 3.291 ( -2.427 1.641 3.002) 4.195 3.445 ( -2.068 -0.363 -11.393) 11.585 3.535 ( 0.170 -4.533 -5.824) 7.382 3.738 ( 6.083 1.625 -1.940) 6.589 3.826 ( 9.153 -1.885 -4.828) 10.519 4.024 ( -3.456 -1.503 -4.710) 6.032 4.108 ( -2.087 -3.885 -4.655) 6.412 4.646 ( 2.622 -1.852 -4.162) 5.256 4.712 ( 2.892 -4.055 -0.493) 5.005 4.866 ( -2.532 -5.365 0.775) 5.983 4.930 ( -1.388 -5.146 -1.357) 5.500 5.864 ( 0.993 3.868 -0.509) 4.026 5.896 ( 0.155 3.602 -1.393) 3.865 6.048 ( 0.876 1.958 2.969) 3.663 6.108 ( -2.227 4.262 1.971) 5.197 6.215 ( 1.304 4.407 -0.028) 4.596 6.283 ( -1.269 4.439 0.799) 4.685 6.318 ( 1.875 2.193 -0.982) 3.048 6.356 ( 0.134 2.586 -3.106) 4.043 6.473 ( 0.271 -1.148 -4.566) 4.716 6.503 ( 0.531 0.935 -4.037) 4.178 6.520 ( 1.224 0.943 -4.481) 4.740 6.561 ( -1.156 1.459 -4.138) 4.537 6.578 ( -0.145 1.578 -3.014) 3.405 6.653 ( -0.936 0.160 -3.422) 3.551 6.701 ( -0.924 1.897 -3.450) 4.044 6.734 ( -0.618 1.092 -5.093) 5.245 6.839 ( 2.428 -0.577 -2.219) 3.340 6.857 ( 0.879 -1.542 -0.081) 1.777 6.965 ( 0.070 0.606 0.208) 0.645 6.985 ( -0.164 0.556 -0.917) 1.085 7.101 ( 1.924 0.922 3.610) 4.193 7.195 ( -1.606 -0.537 5.342) 5.604 7.315 ( 0.291 -1.817 4.102) 4.496 7.348 ( -0.690 -0.689 4.218) 4.329 7.365 ( -0.946 -1.015 1.653) 2.158 7.404 ( -2.219 -3.752 0.160) 4.362 7.635 ( 3.390 -6.457 4.065) 8.349 7.731 ( -1.015 -5.591 0.164) 5.684 7.828 ( 3.196 3.132 1.308) 4.662 7.958 ( -1.653 2.688 1.705) 3.586 8.019 ( 1.215 3.596 -0.983) 3.921 8.061 ( -0.034 2.391 -1.771) 2.976 8.684 ( 1.373 9.316 -2.118) 9.652 8.775 ( -2.762 2.314 -2.739) 4.526 8.911 ( 0.877 0.512 -0.855) 1.328 8.941 ( -0.344 -0.166 -1.123) 1.186 8.999 ( 1.767 3.961 -0.319) 4.348 9.068 ( -1.019 3.814 -2.513) 4.679 9.712 ( -1.586 -2.048 3.015) 3.975 9.767 ( -2.713 -2.326 1.689) 3.953 9.893 ( 2.500 0.909 -3.298) 4.237 9.945 ( -0.344 0.544 -2.043) 2.143 9.991 ( 4.719 -1.091 -1.646) 5.115 10.196 ( -4.085 -0.648 -3.129) 5.187 10.642 ( 1.727 0.653 0.954) 2.078 10.728 ( -1.361 -1.046 -2.072) 2.690 11.098 ( -0.279 -6.250 2.322) 6.673 11.164 ( -2.007 -3.845 -0.264) 4.346 ======================= Grid point 77 (30/60) ======================= q-point: (-0.50 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( -7.254 8.734 8.453) 14.155 1.135 ( 7.254 8.734 8.453) 14.155 1.234 ( -7.045 6.972 8.340) 12.954 1.234 ( 7.045 6.972 8.340) 12.954 1.508 ( -4.440 2.651 2.538) 5.760 1.508 ( 4.440 2.651 2.538) 5.760 1.570 ( -1.572 -0.593 -3.911) 4.257 1.570 ( 1.572 -0.593 -3.911) 4.257 1.750 ( -6.460 0.620 -5.631) 8.592 1.750 ( 6.460 0.620 -5.631) 8.592 1.977 ( -5.862 -2.129 -1.563) 6.429 1.977 ( 5.862 -2.129 -1.563) 6.429 2.173 ( -7.471 3.758 -1.048) 8.428 2.173 ( 7.471 3.758 -1.048) 8.428 2.274 ( -3.800 0.377 4.401) 5.827 2.274 ( 3.800 0.377 4.401) 5.827 2.339 ( -6.223 0.591 1.470) 6.422 2.339 ( 6.223 0.591 1.470) 6.422 2.465 ( -11.667 8.424 16.212) 21.677 2.465 ( 11.667 8.424 16.212) 21.677 2.572 ( -3.251 -1.297 3.367) 4.857 2.572 ( 3.251 -1.297 3.367) 4.857 2.979 ( -6.172 -2.845 1.084) 6.882 2.979 ( 6.172 -2.845 1.084) 6.882 3.230 ( -4.055 6.774 -0.205) 7.898 3.230 ( 4.055 6.774 -0.205) 7.898 3.477 ( -4.328 -4.666 -7.984) 10.210 3.477 ( 4.328 -4.666 -7.984) 10.210 3.869 ( -5.772 -2.245 -2.594) 6.714 3.869 ( 5.772 -2.245 -2.594) 6.714 4.035 ( -5.256 -1.334 -6.654) 8.584 4.035 ( 5.256 -1.334 -6.654) 8.584 4.708 ( -3.114 -3.097 -5.710) 7.204 4.708 ( 3.114 -3.097 -5.710) 7.204 4.878 ( -3.329 -5.553 3.409) 7.317 4.878 ( 3.329 -5.553 3.409) 7.317 5.887 ( -1.062 3.805 -0.798) 4.030 5.887 ( 1.062 3.805 -0.798) 4.030 6.073 ( -1.602 2.408 2.430) 3.778 6.073 ( 1.602 2.408 2.430) 3.778 6.244 ( -2.014 4.616 0.981) 5.131 6.244 ( 2.014 4.616 0.981) 5.131 6.351 ( -0.873 2.337 -3.416) 4.230 6.351 ( 0.873 2.337 -3.416) 4.230 6.492 ( -1.485 -1.293 -4.324) 4.751 6.492 ( 1.485 -1.293 -4.324) 4.751 6.537 ( -1.270 2.143 -4.040) 4.746 6.537 ( 1.270 2.143 -4.040) 4.746 6.610 ( -2.613 0.506 -2.962) 3.982 6.610 ( 2.613 0.506 -2.962) 3.982 6.715 ( -1.243 2.507 -4.109) 4.971 6.715 ( 1.243 2.507 -4.109) 4.971 6.867 ( -0.312 -0.981 -1.509) 1.827 6.867 ( 0.312 -0.981 -1.509) 1.827 6.974 ( -0.792 0.382 -0.788) 1.181 6.974 ( 0.792 0.382 -0.788) 1.181 7.150 ( -2.818 -0.020 4.301) 5.142 7.150 ( 2.818 -0.020 4.301) 5.142 7.330 ( -1.208 -1.782 4.026) 4.565 7.330 ( 1.208 -1.782 4.026) 4.565 7.365 ( -1.162 -2.215 2.070) 3.247 7.365 ( 1.162 -2.215 2.070) 3.247 7.696 ( -2.653 -5.969 1.044) 6.615 7.696 ( 2.653 -5.969 1.044) 6.615 7.899 ( -3.851 3.229 1.802) 5.339 7.899 ( 3.851 3.229 1.802) 5.339 8.050 ( -1.308 2.970 -1.769) 3.696 8.050 ( 1.308 2.970 -1.769) 3.696 8.722 ( -2.550 5.472 -2.034) 6.370 8.722 ( 2.550 5.472 -2.034) 6.370 8.928 ( -0.884 -0.968 -1.546) 2.027 8.928 ( 0.884 -0.968 -1.546) 2.027 9.038 ( -2.037 5.109 -0.953) 5.582 9.038 ( 2.037 5.109 -0.953) 5.582 9.715 ( -1.849 -2.332 2.474) 3.870 9.715 ( 1.849 -2.332 2.474) 3.870 9.931 ( -1.278 0.664 -2.749) 3.103 9.931 ( 1.278 0.664 -2.749) 3.103 10.097 ( -5.862 -1.144 -2.370) 6.426 10.097 ( 5.862 -1.144 -2.370) 6.426 10.686 ( -2.614 -0.034 0.447) 2.652 10.686 ( 2.614 -0.034 0.447) 2.652 11.119 ( -2.243 -4.331 0.498) 4.903 11.119 ( 2.243 -4.331 0.498) 4.903 ======================= Grid point 80 (31/60) ======================= 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 0.000 8.889 11.825) 14.794 1.274 ( 0.000 9.625 11.338) 14.873 1.376 ( 0.000 2.922 -0.943) 3.071 1.521 ( 0.000 1.916 0.434) 1.964 1.541 ( 0.000 2.031 -2.668) 3.353 1.564 ( 0.000 2.297 -1.500) 2.743 1.595 ( 0.000 10.587 2.934) 10.987 1.611 ( 0.000 -3.184 1.979) 3.749 1.763 ( 0.000 8.414 -4.041) 9.334 1.912 ( 0.000 1.223 3.117) 3.348 1.955 ( 0.000 0.650 -2.492) 2.575 2.018 ( 0.000 0.272 -5.405) 5.412 2.101 ( 0.000 5.197 0.017) 5.197 2.148 ( 0.000 0.268 0.692) 0.742 2.263 ( 0.000 18.049 21.714) 28.236 2.273 ( 0.000 -4.105 -2.507) 4.810 2.320 ( 0.000 0.240 -2.179) 2.192 2.385 ( 0.000 -2.118 -3.295) 3.917 2.450 ( 0.000 -3.145 2.377) 3.942 2.576 ( 0.000 4.059 2.622) 4.832 2.597 ( 0.000 -0.883 3.251) 3.368 2.756 ( 0.000 1.134 0.682) 1.323 3.034 ( 0.000 -0.884 -9.354) 9.396 3.123 ( 0.000 -9.176 -0.103) 9.177 3.128 ( 0.000 3.682 2.853) 4.658 3.341 ( 0.000 7.825 -2.409) 8.188 3.423 ( 0.000 -5.862 -12.996) 14.257 3.624 ( 0.000 2.747 11.718) 12.036 3.666 ( 0.000 -5.431 4.249) 6.895 3.736 ( 0.000 9.224 -10.559) 14.020 3.974 ( 0.000 -8.874 1.379) 8.981 4.042 ( 0.000 -1.147 -3.565) 3.745 4.578 ( 0.000 -1.648 -1.186) 2.030 4.608 ( 0.000 -3.867 0.582) 3.910 4.761 ( 0.000 -8.368 4.838) 9.666 4.836 ( 0.000 -6.084 -6.158) 8.656 5.941 ( 0.000 4.653 -0.032) 4.653 5.956 ( 0.000 3.271 -0.696) 3.344 6.071 ( 0.000 1.166 1.568) 1.954 6.160 ( 0.000 -1.643 1.127) 1.992 6.266 ( 0.000 2.720 -2.109) 3.442 6.333 ( 0.000 0.539 0.234) 0.588 6.412 ( 0.000 5.119 2.291) 5.608 6.460 ( 0.000 6.714 -5.497) 8.677 6.499 ( 0.000 3.432 -5.358) 6.363 6.521 ( 0.000 1.886 -4.061) 4.477 6.538 ( 0.000 3.315 -3.033) 4.493 6.598 ( 0.000 2.685 -5.229) 5.878 6.628 ( 0.000 1.250 -4.450) 4.622 6.685 ( 0.000 1.302 -1.625) 2.082 6.705 ( 0.000 -1.073 -2.560) 2.776 6.746 ( 0.000 -0.072 -1.474) 1.476 6.808 ( 0.000 0.838 -1.955) 2.127 6.823 ( 0.000 0.131 -1.666) 1.671 6.978 ( 0.000 -0.471 1.428) 1.504 6.993 ( 0.000 1.084 0.170) 1.097 7.139 ( 0.000 3.845 1.282) 4.053 7.189 ( 0.000 -1.321 5.606) 5.760 7.289 ( 0.000 -0.602 3.041) 3.100 7.320 ( 0.000 -5.903 2.190) 6.296 7.355 ( 0.000 -2.148 0.044) 2.149 7.361 ( 0.000 0.006 2.564) 2.564 7.480 ( 0.000 -4.962 5.375) 7.315 7.616 ( 0.000 -6.659 -0.887) 6.718 7.871 ( 0.000 5.190 -0.784) 5.249 8.044 ( 0.000 1.975 -0.616) 2.069 8.069 ( 0.000 5.389 1.632) 5.631 8.104 ( 0.000 1.276 -0.575) 1.400 8.806 ( 0.000 -0.087 -3.300) 3.301 8.817 ( 0.000 4.299 -1.602) 4.588 8.904 ( 0.000 -0.520 0.568) 0.770 9.007 ( 0.000 0.850 -1.005) 1.317 9.091 ( 0.000 10.145 -2.500) 10.449 9.141 ( 0.000 4.027 -1.192) 4.199 9.701 ( 0.000 -3.601 -1.865) 4.055 9.728 ( 0.000 -2.687 3.526) 4.433 9.885 ( 0.000 0.461 -3.604) 3.633 9.918 ( 0.000 -1.028 -2.336) 2.552 9.974 ( 0.000 2.484 -2.584) 3.584 10.208 ( 0.000 -3.184 -4.195) 5.266 10.649 ( 0.000 2.137 1.024) 2.370 10.740 ( 0.000 2.154 -0.892) 2.332 10.948 ( 0.000 -8.183 3.760) 9.005 11.087 ( 0.000 -6.381 -0.684) 6.418 ======================= Grid point 81 (32/60) ======================= q-point: ( 0.25 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 2.680 7.955 10.885) 13.746 1.305 ( 2.581 8.175 9.771) 12.998 1.381 ( -0.052 2.132 1.707) 2.732 1.464 ( -6.049 6.734 3.430) 9.680 1.532 ( -0.593 1.617 -2.291) 2.866 1.545 ( -0.125 -0.309 0.223) 0.401 1.584 ( -0.048 4.829 0.209) 4.834 1.622 ( -1.255 0.041 1.485) 1.944 1.739 ( -1.104 6.477 -5.039) 8.281 1.886 ( -5.720 0.552 -4.142) 7.084 1.932 ( 2.344 2.517 1.031) 3.591 2.053 ( 1.618 1.274 -2.476) 3.221 2.081 ( -0.800 0.995 0.325) 1.317 2.206 ( 4.591 3.017 -1.889) 5.809 2.254 ( -0.683 -2.091 0.043) 2.200 2.289 ( 2.283 5.488 3.017) 6.666 2.390 ( 0.364 3.927 3.028) 4.973 2.394 ( 2.163 0.116 -0.115) 2.169 2.461 ( 4.807 2.201 6.971) 8.749 2.541 ( -1.512 1.462 2.622) 3.361 2.568 ( -2.860 3.162 5.389) 6.872 2.815 ( 3.687 1.929 0.740) 4.227 2.957 ( -7.987 4.982 4.827) 10.579 3.053 ( -4.958 -2.872 -4.767) 7.454 3.187 ( 5.391 -3.044 1.937) 6.487 3.331 ( -0.338 5.145 -4.481) 6.831 3.362 ( -3.485 -6.750 -10.614) 13.052 3.565 ( -6.697 1.922 0.483) 6.984 3.740 ( 6.241 -0.674 0.973) 6.352 3.805 ( 5.332 1.285 -1.269) 5.630 3.973 ( -0.393 -5.204 -0.978) 5.309 4.032 ( -0.998 -2.037 -3.515) 4.183 4.604 ( 1.486 -2.596 -2.150) 3.684 4.626 ( 2.373 -4.305 -0.031) 4.916 4.737 ( -1.755 -7.602 3.825) 8.689 4.813 ( -2.348 -6.708 -3.063) 7.739 5.948 ( 0.791 4.397 -0.072) 4.469 5.969 ( 0.747 3.855 -0.762) 4.000 6.071 ( 0.338 0.665 1.569) 1.738 6.135 ( -2.057 -0.561 1.498) 2.606 6.284 ( 1.343 2.170 -1.295) 2.862 6.349 ( 0.419 1.243 -1.089) 1.706 6.390 ( -0.587 2.763 0.727) 2.916 6.460 ( -0.407 6.408 -3.414) 7.272 6.492 ( -0.907 3.700 -3.751) 5.346 6.507 ( -0.750 1.491 -5.048) 5.317 6.565 ( 1.629 3.737 -3.951) 5.677 6.596 ( 0.148 2.713 -4.348) 5.127 6.622 ( -0.546 2.284 -3.856) 4.515 6.657 ( -1.284 0.447 -2.426) 2.781 6.736 ( 1.512 0.701 -3.228) 3.633 6.752 ( 0.531 0.618 -1.812) 1.986 6.828 ( 1.701 -0.207 -1.160) 2.069 6.835 ( 1.119 0.092 -1.829) 2.146 6.970 ( -0.488 -0.170 0.422) 0.667 6.994 ( -0.367 0.141 -0.289) 0.488 7.136 ( 0.131 2.313 2.670) 3.535 7.182 ( -0.857 -0.600 4.938) 5.048 7.281 ( -0.950 -2.020 2.062) 3.039 7.303 ( -1.565 -4.450 2.141) 5.180 7.334 ( -0.377 -1.415 3.636) 3.919 7.360 ( -0.587 0.507 2.770) 2.877 7.522 ( 3.288 -5.468 2.310) 6.785 7.611 ( -0.760 -6.627 -0.653) 6.702 7.900 ( 2.775 4.724 -0.326) 5.488 8.015 ( -2.225 3.150 0.572) 3.899 8.091 ( 1.309 3.739 0.445) 3.986 8.108 ( 0.346 1.526 -0.932) 1.822 8.803 ( -0.227 0.930 -3.112) 3.256 8.811 ( -0.554 3.999 -1.761) 4.405 8.902 ( 0.056 -1.051 -0.366) 1.114 8.958 ( -3.147 0.724 -1.612) 3.609 9.135 ( 2.903 8.866 -0.766) 9.361 9.169 ( 2.006 7.222 -1.432) 7.631 9.654 ( -2.489 -3.999 1.594) 4.972 9.704 ( -3.166 -4.186 1.124) 5.368 9.911 ( 2.412 0.885 -3.191) 4.097 9.966 ( 3.920 -1.018 -4.013) 5.701 9.969 ( -0.221 1.726 -1.476) 2.282 10.165 ( -4.212 -2.878 -3.911) 6.428 10.668 ( 1.677 2.236 1.120) 3.011 10.731 ( -0.990 2.082 -0.282) 2.323 10.965 ( 1.831 -7.325 2.389) 7.920 11.066 ( -2.121 -6.350 -0.532) 6.715 ======================= Grid point 82 (33/60) ======================= q-point: (-0.50 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( -7.255 5.339 7.395) 11.655 1.256 ( 7.255 5.339 7.395) 11.655 1.394 ( -2.711 6.347 6.711) 9.627 1.394 ( 2.711 6.347 6.711) 9.627 1.551 ( -2.536 1.197 0.358) 2.827 1.551 ( 2.536 1.197 0.358) 2.827 1.571 ( -2.789 1.368 -0.858) 3.223 1.571 ( 2.789 1.368 -0.858) 3.223 1.778 ( -4.818 2.108 -5.877) 7.887 1.778 ( 4.818 2.108 -5.877) 7.887 1.996 ( -3.933 3.248 -0.174) 5.104 1.996 ( 3.933 3.248 -0.174) 5.104 2.159 ( -5.007 -2.097 -1.903) 5.753 2.159 ( 5.007 -2.097 -1.903) 5.753 2.328 ( -3.398 2.673 0.717) 4.382 2.328 ( 3.398 2.673 0.717) 4.382 2.382 ( -6.339 3.702 -1.192) 7.437 2.382 ( 6.339 3.702 -1.192) 7.437 2.504 ( -2.036 -2.643 0.594) 3.389 2.504 ( 2.036 -2.643 0.594) 3.389 2.694 ( -12.472 11.972 15.417) 23.164 2.694 ( 12.472 11.972 15.417) 23.164 2.952 ( -5.180 0.198 -1.801) 5.487 2.952 ( 5.180 0.198 -1.801) 5.487 3.281 ( -3.779 -3.524 -0.117) 5.169 3.281 ( 3.779 -3.524 -0.117) 5.169 3.416 ( -7.487 0.087 -9.149) 11.823 3.416 ( 7.487 0.087 -9.149) 11.823 3.838 ( -2.930 -0.549 1.751) 3.458 3.838 ( 2.930 -0.549 1.751) 3.458 3.994 ( -2.832 -2.830 -3.931) 5.611 3.994 ( 2.832 -2.830 -3.931) 5.611 4.636 ( -1.789 -3.971 -2.421) 4.983 4.636 ( 1.789 -3.971 -2.421) 4.983 4.752 ( -3.427 -7.150 1.902) 8.154 4.752 ( 3.427 -7.150 1.902) 8.154 5.967 ( -0.917 4.295 -0.373) 4.408 5.967 ( 0.917 4.295 -0.373) 4.408 6.095 ( -1.960 -0.017 1.484) 2.458 6.095 ( 1.960 -0.017 1.484) 2.458 6.317 ( -2.213 2.542 -0.438) 3.399 6.317 ( 2.213 2.542 -0.438) 3.399 6.427 ( -2.775 1.314 -2.171) 3.760 6.427 ( 2.775 1.314 -2.171) 3.760 6.489 ( -0.726 4.576 -3.824) 6.008 6.489 ( 0.726 4.576 -3.824) 6.008 6.589 ( -1.054 3.332 -4.550) 5.737 6.589 ( 1.054 3.332 -4.550) 5.737 6.633 ( -1.414 1.573 -2.918) 3.604 6.633 ( 1.414 1.573 -2.918) 3.604 6.755 ( -0.460 1.185 -2.927) 3.191 6.755 ( 0.460 1.185 -2.927) 3.191 6.850 ( -0.163 -0.247 -1.192) 1.228 6.850 ( 0.163 -0.247 -1.192) 1.228 6.975 ( -1.095 -0.508 -0.703) 1.397 6.975 ( 1.095 -0.508 -0.703) 1.397 7.155 ( -1.678 0.519 3.993) 4.362 7.155 ( 1.678 0.519 3.993) 4.362 7.275 ( -0.808 -3.436 2.532) 4.343 7.275 ( 0.808 -3.436 2.532) 4.343 7.344 ( -0.913 0.290 3.701) 3.823 7.344 ( 0.913 0.290 3.701) 3.823 7.580 ( -2.490 -6.176 -0.007) 6.659 7.580 ( 2.490 -6.176 -0.007) 6.659 7.962 ( -3.274 3.822 0.577) 5.066 7.962 ( 3.274 3.822 0.577) 5.066 8.109 ( -0.451 2.364 -0.619) 2.485 8.109 ( 0.451 2.364 -0.619) 2.485 8.802 ( -0.205 2.828 -2.424) 3.730 8.802 ( 0.205 2.828 -2.424) 3.730 8.914 ( -1.375 -0.837 -1.445) 2.163 8.914 ( 1.375 -0.837 -1.445) 2.163 9.179 ( -1.222 9.500 -0.581) 9.596 9.179 ( 1.222 9.500 -0.581) 9.596 9.646 ( -1.889 -5.060 1.865) 5.714 9.646 ( 1.889 -5.060 1.865) 5.714 9.950 ( -1.457 1.322 -2.937) 3.535 9.950 ( 1.457 1.322 -2.937) 3.535 10.066 ( -5.651 -2.110 -3.377) 6.913 10.066 ( 5.651 -2.110 -3.377) 6.913 10.703 ( -1.812 2.233 0.766) 2.976 10.703 ( 1.812 2.233 0.766) 2.976 11.014 ( -3.009 -6.473 0.328) 7.146 11.014 ( 3.009 -6.473 0.328) 7.146 ======================= Grid point 85 (34/60) ======================= 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 0.000 8.597 5.897) 10.426 1.405 ( 0.000 2.277 7.290) 7.637 1.440 ( 0.000 4.322 1.219) 4.490 1.485 ( 0.000 -3.031 0.025) 3.031 1.513 ( 0.000 -1.888 2.452) 3.094 1.534 ( 0.000 -4.448 1.014) 4.562 1.675 ( 0.000 6.594 0.175) 6.596 1.758 ( 0.000 2.701 5.737) 6.341 1.866 ( 0.000 -1.160 -2.892) 3.116 1.906 ( 0.000 2.502 -2.596) 3.605 1.950 ( 0.000 3.363 -3.569) 4.904 2.078 ( 0.000 -0.340 -3.669) 3.685 2.152 ( 0.000 -4.666 -1.813) 5.006 2.157 ( 0.000 0.242 0.747) 0.785 2.217 ( 0.000 5.748 -0.477) 5.768 2.301 ( 0.000 -2.914 -2.576) 3.889 2.353 ( 0.000 -0.248 -2.811) 2.822 2.382 ( 0.000 -3.102 -0.621) 3.164 2.550 ( 0.000 8.131 2.181) 8.419 2.600 ( 0.000 0.255 0.858) 0.895 2.688 ( 0.000 8.614 6.174) 10.598 2.856 ( 0.000 10.565 1.006) 10.612 2.872 ( 0.000 -10.635 -2.395) 10.902 3.052 ( 0.000 -6.076 -2.677) 6.640 3.205 ( 0.000 4.706 -5.395) 7.159 3.306 ( 0.000 -6.052 -11.177) 12.710 3.467 ( 0.000 4.307 -0.250) 4.315 3.539 ( 0.000 -5.811 8.088) 9.959 3.664 ( 0.000 4.258 7.808) 8.894 3.799 ( 0.000 -8.989 2.545) 9.342 3.930 ( 0.000 9.145 -4.673) 10.270 4.031 ( 0.000 -1.637 -2.024) 2.603 4.537 ( 0.000 -2.686 -0.068) 2.687 4.544 ( 0.000 -2.674 0.458) 2.713 4.662 ( 0.000 -0.221 2.896) 2.905 4.723 ( 0.000 -5.368 -1.155) 5.491 6.004 ( 0.000 1.667 -0.126) 1.671 6.007 ( 0.000 1.796 0.404) 1.841 6.092 ( 0.000 1.394 0.150) 1.402 6.126 ( 0.000 -1.992 0.602) 2.081 6.299 ( 0.000 1.378 -1.856) 2.311 6.324 ( 0.000 -1.143 -1.338) 1.759 6.477 ( 0.000 2.641 -2.962) 3.969 6.508 ( 0.000 -0.331 -6.147) 6.156 6.543 ( 0.000 1.352 -3.150) 3.427 6.561 ( 0.000 0.193 -2.413) 2.421 6.607 ( 0.000 3.386 -2.105) 3.987 6.640 ( 0.000 0.824 -3.340) 3.440 6.675 ( 0.000 1.164 -1.767) 2.116 6.682 ( 0.000 -1.938 -0.638) 2.040 6.711 ( 0.000 3.506 -1.708) 3.900 6.742 ( 0.000 0.252 -1.231) 1.257 6.827 ( 0.000 1.494 -1.945) 2.452 6.852 ( 0.000 0.683 -3.175) 3.247 6.970 ( 0.000 0.296 2.533) 2.550 6.994 ( 0.000 -1.137 0.458) 1.226 7.173 ( 0.000 0.061 5.168) 5.168 7.199 ( 0.000 -0.684 2.210) 2.314 7.234 ( 0.000 0.700 2.054) 2.170 7.287 ( 0.000 -1.474 -0.348) 1.514 7.317 ( 0.000 0.102 2.854) 2.856 7.358 ( 0.000 -2.140 1.479) 2.601 7.430 ( 0.000 1.249 2.844) 3.106 7.501 ( 0.000 -5.340 -0.268) 5.347 7.983 ( 0.000 6.160 -1.968) 6.467 8.071 ( 0.000 -1.813 -3.200) 3.678 8.107 ( 0.000 1.190 1.485) 1.904 8.127 ( 0.000 0.570 0.523) 0.774 8.815 ( 0.000 1.107 -1.845) 2.151 8.841 ( 0.000 -1.142 -1.347) 1.766 8.931 ( 0.000 3.385 1.622) 3.753 8.992 ( 0.000 -2.428 0.386) 2.458 9.218 ( 0.000 3.419 -0.392) 3.441 9.228 ( 0.000 3.375 -1.469) 3.681 9.653 ( 0.000 -0.867 -2.250) 2.411 9.674 ( 0.000 -2.640 -0.086) 2.641 9.891 ( 0.000 0.302 -3.299) 3.313 9.900 ( 0.000 -0.774 -2.881) 2.983 10.039 ( 0.000 4.271 -3.621) 5.599 10.127 ( 0.000 -4.926 -3.959) 6.320 10.710 ( 0.000 4.339 1.620) 4.631 10.810 ( 0.000 -4.998 2.000) 5.384 10.825 ( 0.000 4.852 0.017) 4.852 10.955 ( 0.000 -7.403 -0.824) 7.448 ======================= Grid point 86 (35/60) ======================= q-point: ( 0.25 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 0.473 7.179 5.548) 9.085 1.393 ( -0.722 -1.665 3.568) 4.003 1.416 ( -1.709 4.200 2.478) 5.167 1.492 ( -2.999 -1.849 1.473) 3.819 1.518 ( 2.615 -0.313 1.569) 3.066 1.553 ( 1.973 -2.952 2.120) 4.136 1.642 ( -2.534 6.465 4.032) 8.029 1.692 ( -5.632 2.177 4.578) 7.578 1.861 ( -3.074 1.728 -4.421) 5.655 1.883 ( -0.659 1.693 -3.585) 4.019 1.911 ( -0.859 0.165 -3.501) 3.609 2.051 ( -4.445 -7.144 -3.225) 9.011 2.148 ( 3.475 6.691 -0.677) 7.569 2.217 ( 3.439 1.772 -1.787) 4.262 2.272 ( 4.378 0.843 0.484) 4.485 2.319 ( 1.104 -1.904 -2.750) 3.522 2.369 ( 1.515 0.453 -2.031) 2.574 2.400 ( 1.899 -1.958 -0.910) 2.876 2.532 ( -2.997 3.144 -0.016) 4.343 2.558 ( -3.844 0.362 0.475) 3.890 2.737 ( 5.594 9.655 7.887) 13.664 2.897 ( 2.735 -6.517 -1.831) 7.301 2.921 ( 4.764 8.212 -1.258) 9.577 3.057 ( -4.801 -0.140 -1.133) 4.935 3.180 ( 3.769 0.511 -1.912) 4.257 3.238 ( -4.364 -5.645 -6.863) 9.900 3.411 ( -5.454 3.908 0.446) 6.725 3.509 ( -4.860 -5.724 3.681) 8.363 3.746 ( 6.757 2.378 4.165) 8.286 3.829 ( 4.016 -4.880 0.435) 6.335 3.928 ( -0.997 5.415 -2.465) 6.033 4.011 ( -2.386 -2.037 -1.725) 3.580 4.548 ( 1.305 -1.859 0.032) 2.272 4.569 ( 2.451 -3.219 0.407) 4.066 4.641 ( -2.098 -0.473 2.364) 3.196 4.697 ( -2.610 -5.260 -0.488) 5.892 6.013 ( 1.040 2.359 0.100) 2.580 6.026 ( 1.527 1.476 0.120) 2.127 6.080 ( -0.987 0.904 0.247) 1.361 6.111 ( -1.437 -1.755 0.699) 2.373 6.316 ( 1.619 1.555 -1.911) 2.948 6.344 ( 2.033 -1.319 -1.966) 3.120 6.426 ( -3.550 2.090 -2.744) 4.950 6.466 ( -3.511 -1.983 -4.067) 5.728 6.565 ( 1.651 3.348 -2.503) 4.494 6.590 ( 1.778 1.920 -3.735) 4.560 6.627 ( 0.769 2.242 -3.273) 4.041 6.641 ( 0.245 1.174 -3.331) 3.541 6.667 ( -0.519 0.558 -1.421) 1.612 6.692 ( -1.017 5.234 -2.795) 6.020 6.707 ( 1.925 -2.833 -0.922) 3.547 6.750 ( 0.236 -1.183 -1.620) 2.019 6.845 ( 1.733 1.976 -0.935) 2.789 6.868 ( 1.352 1.533 -2.302) 3.078 6.956 ( -1.341 -0.674 1.784) 2.331 6.979 ( -1.640 -1.800 0.158) 2.440 7.164 ( -0.369 0.918 4.406) 4.516 7.190 ( -0.489 0.013 3.150) 3.188 7.217 ( -1.320 -1.055 3.323) 3.728 7.255 ( -2.426 -2.531 1.366) 3.763 7.342 ( 2.261 2.558 2.248) 4.088 7.389 ( 1.240 0.960 0.089) 1.570 7.435 ( 1.000 -2.236 2.185) 3.282 7.495 ( -0.757 -5.504 -0.310) 5.565 8.002 ( 1.909 5.708 -1.422) 6.184 8.074 ( -0.323 1.536 -1.862) 2.435 8.100 ( -0.081 -1.077 0.570) 1.221 8.126 ( -0.266 -0.427 0.058) 0.506 8.822 ( 0.793 1.369 -1.729) 2.344 8.848 ( 0.735 -0.615 -1.400) 1.697 8.901 ( -2.387 1.958 0.422) 3.116 8.946 ( -3.570 -1.937 -0.493) 4.091 9.273 ( 5.117 5.662 0.252) 7.636 9.300 ( 5.746 4.005 -0.886) 7.060 9.587 ( -5.364 -1.774 -0.253) 5.655 9.620 ( -5.119 -4.279 -0.321) 6.680 9.926 ( 2.918 0.740 -3.333) 4.491 9.943 ( 3.662 -1.110 -3.250) 5.020 10.022 ( -1.644 3.499 -3.592) 5.277 10.095 ( -3.091 -4.113 -3.809) 6.401 10.731 ( 1.981 4.528 1.241) 5.096 10.810 ( -1.305 5.836 -0.290) 5.987 10.835 ( 2.247 -6.303 1.659) 6.894 10.936 ( -1.900 -7.180 -0.617) 7.453 ======================= Grid point 87 (36/60) ======================= q-point: (-0.50 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( -4.104 4.541 3.213) 6.913 1.349 ( 4.104 4.541 3.213) 6.913 1.420 ( -3.360 -2.450 2.602) 4.905 1.420 ( 3.360 -2.450 2.602) 4.905 1.584 ( -2.719 2.068 2.895) 4.478 1.584 ( 2.719 2.068 2.895) 4.478 1.602 ( -0.908 0.752 4.581) 4.731 1.602 ( 0.908 0.752 4.581) 4.731 1.838 ( -1.147 5.211 -5.777) 7.864 1.838 ( 1.147 5.211 -5.777) 7.864 1.962 ( -4.122 -6.512 -1.997) 7.962 1.962 ( 4.122 -6.512 -1.997) 7.962 2.222 ( -2.644 7.160 -1.819) 7.847 2.222 ( 2.644 7.160 -1.819) 7.847 2.329 ( -0.501 -3.176 -1.798) 3.684 2.329 ( 0.501 -3.176 -1.798) 3.684 2.441 ( -6.410 2.096 -0.674) 6.777 2.441 ( 6.410 2.096 -0.674) 6.777 2.465 ( -4.251 -1.088 0.045) 4.388 2.465 ( 4.251 -1.088 0.045) 4.388 2.882 ( -8.402 6.970 3.557) 11.482 2.882 ( 8.402 6.970 3.557) 11.482 2.965 ( -3.530 -1.196 -2.934) 4.744 2.965 ( 3.530 -1.196 -2.934) 4.744 3.242 ( -3.826 3.634 1.312) 5.437 3.242 ( 3.826 3.634 1.312) 5.437 3.373 ( -6.832 -6.356 -1.759) 9.495 3.373 ( 6.832 -6.356 -1.759) 9.495 3.865 ( -4.722 3.349 1.044) 5.882 3.865 ( 4.722 3.349 1.044) 5.882 3.936 ( -5.037 -3.502 -1.453) 6.304 3.936 ( 5.037 -3.502 -1.453) 6.304 4.588 ( -2.595 -0.376 0.257) 2.634 4.588 ( 2.595 -0.376 0.257) 2.634 4.634 ( -3.536 -4.934 0.985) 6.150 4.634 ( 3.536 -4.934 0.985) 6.150 6.037 ( -1.053 3.036 0.008) 3.214 6.037 ( 1.053 3.036 0.008) 3.214 6.080 ( -1.493 -1.533 0.613) 2.226 6.080 ( 1.493 -1.533 0.613) 2.226 6.359 ( -2.688 2.155 -2.180) 4.077 6.359 ( 2.688 2.155 -2.180) 4.077 6.400 ( -3.045 -2.206 -3.038) 4.833 6.400 ( 3.045 -2.206 -3.038) 4.833 6.595 ( -1.292 4.056 -2.368) 4.871 6.595 ( 1.292 4.056 -2.368) 4.871 6.637 ( -0.800 -0.285 -3.835) 3.928 6.637 ( 0.800 -0.285 -3.835) 3.928 6.673 ( -1.090 4.103 -2.578) 4.967 6.673 ( 1.090 4.103 -2.578) 4.967 6.741 ( -1.224 -2.513 -1.887) 3.372 6.741 ( 1.224 -2.513 -1.887) 3.372 6.879 ( -1.010 3.229 -0.279) 3.395 6.879 ( 1.010 3.229 -0.279) 3.395 6.944 ( -1.071 -2.936 0.063) 3.125 6.944 ( 1.071 -2.936 0.063) 3.125 7.173 ( -1.229 1.587 3.845) 4.337 7.173 ( 1.229 1.587 3.845) 4.337 7.216 ( -1.391 -2.816 3.217) 4.496 7.216 ( 1.391 -2.816 3.217) 4.496 7.381 ( -1.549 3.586 1.396) 4.148 7.381 ( 1.549 3.586 1.396) 4.148 7.469 ( -1.892 -5.492 -0.067) 5.809 7.469 ( 1.892 -5.492 -0.067) 5.809 8.045 ( -2.239 4.689 -0.433) 5.214 8.045 ( 2.239 4.689 -0.433) 5.214 8.114 ( -0.983 -2.012 -0.628) 2.326 8.114 ( 0.983 -2.012 -0.628) 2.326 8.846 ( -1.541 2.268 -1.256) 3.016 8.846 ( 1.541 2.268 -1.256) 3.016 8.888 ( -1.990 -1.972 -1.052) 2.993 8.888 ( 1.990 -1.972 -1.052) 2.993 9.365 ( -1.991 9.618 -0.305) 9.826 9.365 ( 1.991 9.618 -0.305) 9.826 9.527 ( -2.118 -7.580 0.803) 7.911 9.527 ( 2.118 -7.580 0.803) 7.911 9.980 ( -2.612 1.947 -3.334) 4.661 9.980 ( 2.612 1.947 -3.334) 4.661 10.022 ( -4.271 -2.423 -3.710) 6.154 10.022 ( 4.271 -2.423 -3.710) 6.154 10.774 ( -2.252 5.185 0.442) 5.670 10.774 ( 2.252 5.185 0.442) 5.670 10.888 ( -2.945 -6.692 0.171) 7.314 10.888 ( 2.945 -6.692 0.171) 7.314 ======================= Grid point 105 (37/60) ======================= q-point: ( 0.00 0.00 0.38) 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 0.000 0.000 5.489) 5.489 1.119 ( 0.000 0.000 0.612) 0.612 1.294 ( 0.000 0.000 14.884) 14.884 1.391 ( 0.000 0.000 -2.399) 2.399 1.422 ( 0.000 0.000 5.209) 5.209 1.484 ( 0.000 0.000 4.601) 4.601 1.500 ( 0.000 0.000 -4.688) 4.688 1.541 ( 0.000 0.000 -0.447) 0.447 1.734 ( 0.000 0.000 -4.694) 4.694 1.836 ( 0.000 0.000 -5.101) 5.101 1.905 ( 0.000 0.000 10.586) 10.586 1.908 ( 0.000 0.000 -0.300) 0.300 2.051 ( 0.000 0.000 -2.882) 2.882 2.267 ( 0.000 0.000 -5.607) 5.607 2.268 ( 0.000 0.000 -0.107) 0.107 2.280 ( 0.000 0.000 1.446) 1.446 2.296 ( 0.000 0.000 1.118) 1.118 2.346 ( 0.000 0.000 -4.376) 4.376 2.616 ( 0.000 0.000 16.684) 16.684 2.745 ( 0.000 0.000 17.348) 17.348 2.763 ( 0.000 0.000 4.183) 4.183 2.894 ( 0.000 0.000 -6.637) 6.637 2.971 ( 0.000 0.000 -3.137) 3.137 3.015 ( 0.000 0.000 6.979) 6.979 3.186 ( 0.000 0.000 4.539) 4.539 3.348 ( 0.000 0.000 -8.273) 8.273 3.364 ( 0.000 0.000 -7.575) 7.575 3.542 ( 0.000 0.000 -5.090) 5.090 3.544 ( 0.000 0.000 9.165) 9.165 3.702 ( 0.000 0.000 8.367) 8.367 3.921 ( 0.000 0.000 -9.061) 9.061 4.138 ( 0.000 0.000 -2.895) 2.895 4.515 ( 0.000 0.000 -14.923) 14.923 4.519 ( 0.000 0.000 -7.656) 7.656 4.927 ( 0.000 0.000 3.457) 3.457 5.024 ( 0.000 0.000 0.349) 0.349 5.802 ( 0.000 0.000 -0.414) 0.414 5.818 ( 0.000 0.000 -1.422) 1.422 6.047 ( 0.000 0.000 3.202) 3.202 6.157 ( 0.000 0.000 4.039) 4.039 6.161 ( 0.000 0.000 -1.073) 1.073 6.258 ( 0.000 0.000 -1.994) 1.994 6.313 ( 0.000 0.000 1.978) 1.978 6.318 ( 0.000 0.000 0.721) 0.721 6.408 ( 0.000 0.000 -3.492) 3.492 6.422 ( 0.000 0.000 -2.103) 2.103 6.453 ( 0.000 0.000 0.900) 0.900 6.502 ( 0.000 0.000 -2.026) 2.026 6.509 ( 0.000 0.000 -1.992) 1.992 6.556 ( 0.000 0.000 -2.385) 2.385 6.613 ( 0.000 0.000 -5.073) 5.073 6.646 ( 0.000 0.000 -5.657) 5.657 6.801 ( 0.000 0.000 1.559) 1.559 6.867 ( 0.000 0.000 -0.558) 0.558 6.963 ( 0.000 0.000 -0.484) 0.484 6.963 ( 0.000 0.000 0.020) 0.020 7.174 ( 0.000 0.000 5.323) 5.323 7.315 ( 0.000 0.000 3.189) 3.189 7.345 ( 0.000 0.000 -1.776) 1.776 7.427 ( 0.000 0.000 3.283) 3.283 7.427 ( 0.000 0.000 -1.734) 1.734 7.435 ( 0.000 0.000 2.580) 2.580 7.778 ( 0.000 0.000 2.642) 2.642 7.821 ( 0.000 0.000 3.456) 3.456 7.824 ( 0.000 0.000 0.019) 0.019 7.931 ( 0.000 0.000 1.320) 1.320 7.933 ( 0.000 0.000 -2.245) 2.245 8.007 ( 0.000 0.000 -1.963) 1.963 8.576 ( 0.000 0.000 3.176) 3.176 8.727 ( 0.000 0.000 -3.994) 3.994 8.880 ( 0.000 0.000 1.121) 1.121 8.934 ( 0.000 0.000 -0.356) 0.356 8.946 ( 0.000 0.000 -1.925) 1.925 8.969 ( 0.000 0.000 -2.686) 2.686 9.774 ( 0.000 0.000 -0.121) 0.121 9.824 ( 0.000 0.000 -2.009) 2.009 9.833 ( 0.000 0.000 0.040) 0.040 9.889 ( 0.000 0.000 -2.770) 2.770 9.987 ( 0.000 0.000 5.211) 5.211 10.181 ( 0.000 0.000 -3.347) 3.347 10.628 ( 0.000 0.000 0.370) 0.370 10.673 ( 0.000 0.000 -2.706) 2.706 11.199 ( 0.000 0.000 -0.186) 0.186 11.211 ( 0.000 0.000 -0.661) 0.661 ======================= Grid point 106 (38/60) ======================= q-point: ( 0.25 0.00 0.38) 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( -0.975 0.000 3.860) 3.981 1.126 ( -1.371 0.000 0.406) 1.430 1.314 ( 2.164 0.000 12.210) 12.400 1.401 ( 1.515 0.000 -2.447) 2.878 1.466 ( 0.621 0.000 -2.567) 2.641 1.477 ( -4.074 0.000 4.231) 5.874 1.511 ( 4.061 0.000 3.913) 5.639 1.538 ( 3.809 0.000 -0.381) 3.828 1.725 ( -2.302 0.000 1.222) 2.606 1.814 ( -7.010 0.000 -5.169) 8.709 1.896 ( 4.826 0.000 -0.298) 4.835 1.922 ( 2.970 0.000 4.168) 5.118 2.092 ( 0.343 0.000 -4.203) 4.217 2.172 ( -6.991 0.000 -3.766) 7.941 2.284 ( 3.668 0.000 2.159) 4.256 2.298 ( 1.567 0.000 1.746) 2.346 2.331 ( 0.908 0.000 0.165) 0.923 2.395 ( 3.371 0.000 -2.648) 4.286 2.613 ( -0.285 0.000 10.009) 10.013 2.679 ( -4.720 0.000 11.521) 12.450 2.732 ( -2.058 0.000 7.956) 8.218 2.894 ( -3.418 0.000 -2.330) 4.137 2.972 ( 2.224 0.000 0.641) 2.314 3.047 ( 3.256 0.000 6.229) 7.029 3.118 ( -4.998 0.000 4.396) 6.656 3.255 ( -6.785 0.000 -0.657) 6.817 3.435 ( 4.826 0.000 -4.199) 6.396 3.518 ( -1.098 0.000 -2.185) 2.445 3.646 ( 7.714 0.000 1.064) 7.787 3.782 ( 6.582 0.000 1.835) 6.833 3.886 ( -3.589 0.000 -7.968) 8.739 4.060 ( -6.834 0.000 -2.984) 7.457 4.507 ( 0.109 0.000 -11.253) 11.253 4.534 ( 0.055 0.000 -12.195) 12.195 4.956 ( 2.791 0.000 3.435) 4.426 5.031 ( 0.157 0.000 0.930) 0.943 5.810 ( 0.756 0.000 -0.521) 0.918 5.822 ( 0.327 0.000 -1.295) 1.336 6.063 ( 1.541 0.000 3.109) 3.470 6.139 ( -1.636 0.000 3.774) 4.113 6.171 ( 0.998 0.000 -0.908) 1.349 6.241 ( -1.729 0.000 -1.640) 2.383 6.310 ( 0.013 0.000 1.326) 1.326 6.318 ( -0.074 0.000 0.648) 0.652 6.414 ( 0.315 0.000 -3.497) 3.512 6.431 ( 0.250 0.000 -3.725) 3.733 6.457 ( 0.451 0.000 0.514) 0.684 6.493 ( -1.242 0.000 -1.283) 1.785 6.522 ( 2.440 0.000 -0.292) 2.457 6.571 ( 1.144 0.000 -3.186) 3.385 6.608 ( -0.574 0.000 -4.855) 4.888 6.628 ( -1.837 0.000 -2.865) 3.403 6.814 ( 1.304 0.000 -0.305) 1.340 6.863 ( -0.580 0.000 -1.036) 1.187 6.961 ( -0.082 0.000 -0.141) 0.163 6.963 ( -0.082 0.000 -0.308) 0.319 7.194 ( 2.030 0.000 5.022) 5.417 7.296 ( -1.993 0.000 3.893) 4.373 7.350 ( 0.789 0.000 -1.905) 2.062 7.414 ( -1.476 0.000 -1.738) 2.280 7.427 ( 0.064 0.000 3.167) 3.167 7.433 ( -0.180 0.000 2.671) 2.677 7.788 ( 1.067 0.000 2.113) 2.367 7.826 ( -0.047 0.000 0.175) 0.181 7.835 ( 1.425 0.000 2.832) 3.170 7.913 ( -1.859 0.000 -1.108) 2.164 7.945 ( 1.418 0.000 0.342) 1.459 8.000 ( -0.719 0.000 -1.959) 2.087 8.599 ( 2.191 0.000 2.088) 3.027 8.702 ( -2.287 0.000 -2.597) 3.461 8.896 ( 1.353 0.000 0.147) 1.361 8.937 ( 0.404 0.000 -0.564) 0.694 8.940 ( -0.651 0.000 -1.708) 1.828 8.964 ( -0.548 0.000 -2.261) 2.327 9.760 ( -0.884 0.000 0.354) 0.952 9.792 ( -2.410 0.000 -1.113) 2.655 9.847 ( 1.204 0.000 -0.798) 1.444 9.886 ( -0.579 0.000 -2.739) 2.799 10.031 ( 3.710 0.000 3.280) 4.952 10.158 ( -2.196 0.000 -2.192) 3.102 10.650 ( 1.958 0.000 0.488) 2.018 10.686 ( 0.961 0.000 -1.945) 2.169 11.175 ( -1.828 0.000 0.047) 1.828 11.191 ( -1.853 0.000 -0.748) 1.998 ======================= Grid point 107 (39/60) ======================= q-point: (-0.50 0.00 0.38) 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( -1.901 0.000 1.582) 2.473 1.087 ( 1.901 0.000 1.582) 2.473 1.381 ( -4.795 0.000 6.728) 8.262 1.381 ( 4.795 0.000 6.728) 8.262 1.439 ( -2.112 0.000 -4.162) 4.668 1.439 ( 2.112 0.000 -4.162) 4.668 1.632 ( -6.620 0.000 6.621) 9.363 1.632 ( 6.620 0.000 6.621) 9.363 1.660 ( -8.024 0.000 -1.612) 8.184 1.660 ( 8.024 0.000 -1.612) 8.184 2.016 ( -6.574 0.000 -3.089) 7.263 2.016 ( 6.574 0.000 -3.089) 7.263 2.028 ( -7.359 0.000 -2.291) 7.708 2.028 ( 7.359 0.000 -2.291) 7.708 2.327 ( -1.127 0.000 1.407) 1.803 2.327 ( 1.127 0.000 1.407) 1.803 2.395 ( -4.918 0.000 1.994) 5.307 2.395 ( 4.918 0.000 1.994) 5.307 2.606 ( -2.251 0.000 3.765) 4.387 2.606 ( 2.251 0.000 3.765) 4.387 2.781 ( -6.494 0.000 7.974) 10.284 2.781 ( 6.494 0.000 7.974) 10.284 3.034 ( -3.726 0.000 3.414) 5.054 3.034 ( 3.726 0.000 3.414) 5.054 3.133 ( -5.660 0.000 3.979) 6.918 3.133 ( 5.660 0.000 3.979) 6.918 3.499 ( -1.711 0.000 -2.255) 2.830 3.499 ( 1.711 0.000 -2.255) 2.830 3.787 ( -6.571 0.000 -4.714) 8.087 3.787 ( 6.571 0.000 -4.714) 8.087 3.919 ( -7.461 0.000 -2.392) 7.835 3.919 ( 7.461 0.000 -2.392) 7.835 4.520 ( -1.071 0.000 -11.981) 12.029 4.520 ( 1.071 0.000 -11.981) 12.029 5.011 ( -2.324 0.000 2.316) 3.281 5.011 ( 2.324 0.000 2.316) 3.281 5.823 ( -0.382 0.000 -0.895) 0.973 5.823 ( 0.382 0.000 -0.895) 0.973 6.101 ( -2.216 0.000 3.277) 3.956 6.101 ( 2.216 0.000 3.277) 3.956 6.201 ( -2.097 0.000 -1.031) 2.337 6.201 ( 2.097 0.000 -1.031) 2.337 6.314 ( -0.297 0.000 0.631) 0.698 6.314 ( 0.297 0.000 0.631) 0.698 6.423 ( -0.699 0.000 -3.916) 3.978 6.423 ( 0.699 0.000 -3.916) 3.978 6.471 ( -0.990 0.000 -0.351) 1.051 6.471 ( 0.990 0.000 -0.351) 1.051 6.581 ( -3.035 0.000 -0.064) 3.036 6.581 ( 3.035 0.000 -0.064) 3.036 6.592 ( -1.012 0.000 -4.182) 4.303 6.592 ( 1.012 0.000 -4.182) 4.303 6.843 ( -1.457 0.000 -1.603) 2.166 6.843 ( 1.457 0.000 -1.603) 2.166 6.961 ( -0.075 0.000 -0.219) 0.231 6.961 ( 0.075 0.000 -0.219) 0.231 7.245 ( -3.047 0.000 4.389) 5.343 7.245 ( 3.047 0.000 4.389) 5.343 7.378 ( -1.936 0.000 -1.590) 2.505 7.378 ( 1.936 0.000 -1.590) 2.505 7.430 ( -0.171 0.000 2.906) 2.911 7.430 ( 0.171 0.000 2.906) 2.911 7.813 ( -1.244 0.000 1.024) 1.611 7.813 ( 1.244 0.000 1.024) 1.611 7.872 ( -2.246 0.000 1.100) 2.501 7.872 ( 2.246 0.000 1.100) 2.501 7.977 ( -1.654 0.000 -1.382) 2.156 7.977 ( 1.654 0.000 -1.382) 2.156 8.650 ( -2.933 0.000 -0.205) 2.940 8.650 ( 2.933 0.000 -0.205) 2.940 8.922 ( -1.250 0.000 -1.037) 1.624 8.922 ( 1.250 0.000 -1.037) 1.624 8.950 ( -0.819 0.000 -1.296) 1.534 8.950 ( 0.819 0.000 -1.296) 1.534 9.758 ( -0.870 0.000 -0.046) 0.871 9.758 ( 0.870 0.000 -0.046) 0.871 9.869 ( -1.058 0.000 -2.089) 2.341 9.869 ( 1.058 0.000 -2.089) 2.341 10.103 ( -3.488 0.000 0.398) 3.511 10.103 ( 3.488 0.000 0.398) 3.511 10.686 ( -1.272 0.000 -0.149) 1.280 10.686 ( 1.272 0.000 -0.149) 1.280 11.160 ( -0.707 0.000 -0.412) 0.819 11.160 ( 0.707 0.000 -0.412) 0.819 ======================= Grid point 110 (40/60) ======================= q-point: ( 0.00 0.14 0.38) 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 0.000 8.951 1.586) 9.090 1.281 ( 0.000 14.991 5.103) 15.835 1.320 ( 0.000 3.772 12.715) 13.263 1.427 ( 0.000 0.615 3.627) 3.678 1.445 ( 0.000 5.142 -1.542) 5.368 1.493 ( 0.000 2.651 4.281) 5.035 1.516 ( 0.000 1.189 -1.719) 2.091 1.569 ( 0.000 3.424 -2.223) 4.082 1.767 ( 0.000 -4.820 1.474) 5.041 1.793 ( 0.000 5.488 -4.092) 6.846 1.906 ( 0.000 0.042 -0.661) 0.662 1.988 ( 0.000 6.156 3.881) 7.277 2.023 ( 0.000 -2.917 -2.191) 3.648 2.221 ( 0.000 -3.542 1.462) 3.832 2.261 ( 0.000 -0.833 -4.333) 4.412 2.273 ( 0.000 -0.802 -0.713) 1.073 2.329 ( 0.000 3.015 0.311) 3.031 2.338 ( 0.000 -0.876 -4.226) 4.316 2.627 ( 0.000 -2.354 4.892) 5.429 2.723 ( 0.000 -4.290 2.955) 5.209 2.739 ( 0.000 0.824 21.497) 21.513 2.843 ( 0.000 -3.872 2.187) 4.447 2.879 ( 0.000 -1.684 -8.400) 8.568 3.121 ( 0.000 2.487 0.622) 2.563 3.246 ( 0.000 -5.813 -4.135) 7.134 3.268 ( 0.000 8.544 9.087) 12.473 3.312 ( 0.000 -6.045 -7.365) 9.529 3.516 ( 0.000 -1.027 3.606) 3.750 3.618 ( 0.000 4.956 -6.165) 7.909 3.765 ( 0.000 5.011 9.653) 10.876 3.947 ( 0.000 2.322 -6.330) 6.742 4.100 ( 0.000 -4.203 -2.925) 5.120 4.499 ( 0.000 -1.386 -13.146) 13.219 4.512 ( 0.000 -0.495 -6.761) 6.779 4.893 ( 0.000 -3.324 2.877) 4.396 4.966 ( 0.000 -5.862 0.790) 5.915 5.847 ( 0.000 4.317 -0.162) 4.320 5.864 ( 0.000 4.219 -1.062) 4.351 6.107 ( 0.000 2.823 3.095) 4.189 6.175 ( 0.000 4.517 2.616) 5.219 6.189 ( 0.000 0.529 -0.411) 0.670 6.288 ( 0.000 5.599 -2.439) 6.107 6.323 ( 0.000 0.831 0.179) 0.850 6.336 ( 0.000 1.955 1.566) 2.505 6.412 ( 0.000 -1.041 -1.215) 1.600 6.420 ( 0.000 1.068 -3.200) 3.373 6.467 ( 0.000 1.332 1.366) 1.908 6.481 ( 0.000 -0.528 -3.898) 3.934 6.520 ( 0.000 0.927 -3.038) 3.177 6.605 ( 0.000 3.584 -1.463) 3.871 6.624 ( 0.000 1.143 -4.907) 5.038 6.656 ( 0.000 1.249 -4.042) 4.230 6.792 ( 0.000 -0.721 0.975) 1.213 6.847 ( 0.000 -1.931 -0.681) 2.048 6.976 ( 0.000 1.158 0.138) 1.166 6.979 ( 0.000 1.378 -0.125) 1.383 7.167 ( 0.000 -0.332 4.593) 4.605 7.299 ( 0.000 -1.617 1.900) 2.494 7.329 ( 0.000 -1.335 -0.348) 1.380 7.405 ( 0.000 -2.346 -1.061) 2.575 7.418 ( 0.000 -1.050 2.642) 2.843 7.424 ( 0.000 -1.081 2.033) 2.303 7.697 ( 0.000 -6.605 2.535) 7.074 7.734 ( 0.000 -6.679 -0.319) 6.687 7.840 ( 0.000 0.856 4.070) 4.159 7.985 ( 0.000 5.478 0.697) 5.522 8.001 ( 0.000 -0.041 -1.849) 1.850 8.015 ( 0.000 5.302 -1.785) 5.595 8.662 ( 0.000 7.342 0.732) 7.378 8.736 ( 0.000 0.881 -3.041) 3.166 8.906 ( 0.000 1.434 0.540) 1.532 8.951 ( 0.000 1.133 -1.659) 2.009 8.953 ( 0.000 3.448 0.729) 3.525 9.019 ( 0.000 4.384 -2.472) 5.033 9.747 ( 0.000 -2.819 -0.170) 2.825 9.801 ( 0.000 -2.531 -2.330) 3.440 9.838 ( 0.000 0.634 -0.083) 0.639 9.883 ( 0.000 -0.651 -2.668) 2.747 9.976 ( 0.000 -1.092 4.427) 4.560 10.167 ( 0.000 -1.586 -3.866) 4.179 10.637 ( 0.000 0.991 0.553) 1.135 10.679 ( 0.000 0.870 -2.113) 2.285 11.140 ( 0.000 -5.829 0.764) 5.879 11.172 ( 0.000 -4.101 -0.872) 4.193 ======================= Grid point 111 (41/60) ======================= q-point: ( 0.25 0.14 0.38) 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( -0.428 11.832 3.816) 12.440 1.281 ( -1.550 13.645 0.911) 13.762 1.330 ( 1.228 2.403 9.597) 9.969 1.447 ( -1.229 0.631 0.023) 1.382 1.450 ( 1.896 2.702 1.789) 3.754 1.518 ( -0.357 3.922 2.065) 4.447 1.529 ( 2.980 0.828 2.141) 3.762 1.551 ( 2.230 2.815 -1.474) 3.882 1.743 ( -3.572 0.072 3.940) 5.319 1.819 ( -6.512 0.901 -3.297) 7.354 1.824 ( 3.107 -1.293 -0.709) 3.439 2.011 ( 3.397 3.910 -0.574) 5.211 2.052 ( -2.450 -2.501 -2.085) 4.075 2.156 ( -2.961 -1.953 -4.675) 5.868 2.286 ( 2.444 -0.091 0.812) 2.577 2.289 ( 2.594 -0.585 2.193) 3.447 2.347 ( 1.296 1.629 -0.565) 2.157 2.390 ( 2.464 -0.312 -1.941) 3.152 2.610 ( -2.007 -2.200 3.989) 4.978 2.654 ( -4.367 -2.980 6.574) 8.436 2.744 ( 0.815 2.215 11.634) 11.871 2.852 ( -0.097 -2.803 -0.802) 2.917 2.922 ( 2.972 -1.214 -0.458) 3.242 3.058 ( -4.463 -2.445 -0.090) 5.089 3.220 ( -2.647 5.293 6.823) 9.032 3.238 ( -1.304 2.062 0.474) 2.485 3.379 ( 3.706 -6.054 -1.825) 7.329 3.465 ( -1.974 -0.552 -0.717) 2.172 3.729 ( 7.547 4.269 -4.041) 9.566 3.791 ( 3.021 1.811 5.799) 6.785 3.923 ( -2.522 2.868 -5.908) 7.035 4.029 ( -6.201 -3.236 -3.063) 7.636 4.498 ( 0.246 -0.876 -11.146) 11.183 4.525 ( 0.251 -0.598 -9.677) 9.699 4.910 ( 1.964 -4.535 3.355) 5.973 4.973 ( 0.187 -5.741 1.243) 5.877 5.857 ( 0.880 4.353 -0.208) 4.446 5.871 ( 0.492 4.415 -0.974) 4.547 6.109 ( 0.335 1.801 2.922) 3.449 6.150 ( -1.560 1.790 1.939) 3.065 6.213 ( 1.533 3.739 0.000) 4.041 6.274 ( -1.350 5.364 -1.775) 5.809 6.320 ( 0.028 1.384 0.389) 1.438 6.336 ( -0.224 2.127 0.739) 2.262 6.408 ( -0.021 -0.912 -2.314) 2.487 6.429 ( 0.001 -0.139 -3.697) 3.700 6.471 ( 0.459 1.303 0.485) 1.465 6.488 ( 0.590 0.106 -2.254) 2.332 6.527 ( 1.139 1.085 -1.862) 2.438 6.602 ( -0.690 1.794 -1.628) 2.519 6.622 ( -0.000 1.865 -4.212) 4.607 6.646 ( -0.637 2.125 -3.190) 3.885 6.811 ( 1.577 -0.252 -0.354) 1.635 6.848 ( -0.052 -1.433 -0.935) 1.712 6.970 ( -0.449 0.704 0.145) 0.847 6.974 ( -0.437 1.050 -0.284) 1.173 7.186 ( 1.952 -0.455 4.438) 4.869 7.285 ( -1.793 -1.159 3.384) 4.001 7.331 ( 0.584 -1.795 -1.162) 2.217 7.390 ( -1.469 -2.346 -0.874) 2.903 7.418 ( 0.006 -1.029 2.526) 2.728 7.423 ( -0.174 -1.064 2.196) 2.447 7.693 ( 0.059 -7.050 1.711) 7.255 7.727 ( -0.788 -6.447 -0.432) 6.509 7.879 ( 3.243 1.164 3.487) 4.902 7.978 ( -0.882 2.504 0.290) 2.670 8.003 ( 0.062 5.066 -0.519) 5.092 8.017 ( 0.308 3.644 -2.240) 4.289 8.668 ( 0.689 6.021 0.147) 6.062 8.721 ( -1.407 1.783 -2.416) 3.316 8.900 ( -0.354 0.261 -0.200) 0.483 8.920 ( -1.360 -0.257 -1.002) 1.709 8.992 ( 2.035 5.128 -0.131) 5.518 9.026 ( 0.365 5.416 -1.719) 5.694 9.735 ( -0.792 -2.723 0.205) 2.843 9.769 ( -2.398 -2.468 -1.282) 3.672 9.851 ( 1.102 0.534 -1.075) 1.629 9.883 ( -0.282 -0.256 -2.861) 2.887 10.015 ( 3.428 -1.636 2.991) 4.835 10.143 ( -2.336 -1.689 -2.569) 3.861 10.657 ( 1.772 0.854 0.563) 2.046 10.689 ( 0.698 0.477 -1.488) 1.711 11.124 ( -1.186 -5.130 0.611) 5.301 11.152 ( -1.828 -4.045 -0.853) 4.520 ======================= Grid point 112 (42/60) ======================= q-point: (-0.50 0.14 0.38) 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( -2.056 13.269 2.051) 13.583 1.239 ( 2.056 13.269 2.051) 13.583 1.380 ( -4.010 0.226 4.687) 6.172 1.380 ( 4.010 0.226 4.687) 6.172 1.484 ( -1.793 4.048 -2.111) 4.905 1.484 ( 1.793 4.048 -2.111) 4.905 1.643 ( -6.264 1.471 6.205) 8.939 1.643 ( 6.264 1.471 6.205) 8.939 1.662 ( -8.287 -0.065 -0.290) 8.292 1.662 ( 8.287 -0.065 -0.290) 8.292 1.934 ( -7.107 -2.917 -1.966) 7.930 1.934 ( 7.107 -2.917 -1.966) 7.930 2.095 ( -4.399 1.546 -5.889) 7.512 2.095 ( 4.399 1.546 -5.889) 7.512 2.332 ( -2.276 0.982 2.060) 3.223 2.332 ( 2.276 0.982 2.060) 3.223 2.384 ( -4.424 -0.951 1.968) 4.935 2.384 ( 4.424 -0.951 1.968) 4.935 2.589 ( -1.832 -1.918 3.685) 4.540 2.589 ( 1.832 -1.918 3.685) 4.540 2.803 ( -4.401 1.670 2.696) 5.424 2.803 ( 4.401 1.670 2.696) 5.424 2.983 ( -3.598 -2.904 3.749) 5.952 2.983 ( 3.598 -2.904 3.749) 5.952 3.206 ( -1.261 4.620 3.222) 5.773 3.206 ( 1.261 4.620 3.222) 5.773 3.433 ( -2.130 -4.240 -0.062) 4.745 3.433 ( 2.130 -4.240 -0.062) 4.745 3.842 ( -3.801 3.729 -1.618) 5.566 3.842 ( 3.801 3.729 -1.618) 5.566 3.904 ( -5.949 -1.291 -4.084) 7.331 3.904 ( 5.949 -1.291 -4.084) 7.331 4.512 ( -1.120 -0.535 -10.571) 10.644 4.512 ( 1.120 -0.535 -10.571) 10.644 4.955 ( -2.088 -5.603 2.557) 6.503 4.955 ( 2.088 -5.603 2.557) 6.503 5.872 ( -0.488 4.515 -0.546) 4.574 5.872 ( 0.488 4.515 -0.546) 4.574 6.123 ( -1.160 0.932 2.315) 2.753 6.123 ( 1.160 0.932 2.315) 2.753 6.243 ( -1.661 5.109 -0.720) 5.421 6.243 ( 1.661 5.109 -0.720) 5.421 6.327 ( -0.571 1.900 0.338) 2.013 6.327 ( 0.571 1.900 0.338) 2.013 6.417 ( -0.875 -0.793 -3.355) 3.557 6.417 ( 0.875 -0.793 -3.355) 3.557 6.484 ( -0.780 1.255 -0.890) 1.725 6.484 ( 0.780 1.255 -0.890) 1.725 6.568 ( -2.471 0.216 -1.143) 2.731 6.568 ( 2.471 0.216 -1.143) 2.731 6.633 ( -0.783 2.859 -3.329) 4.457 6.633 ( 0.783 2.859 -3.329) 4.457 6.839 ( -1.052 -0.359 -1.229) 1.658 6.839 ( 1.052 -0.359 -1.229) 1.658 6.966 ( -0.199 0.428 -0.147) 0.494 6.966 ( 0.199 0.428 -0.147) 0.494 7.236 ( -2.948 -0.764 4.023) 5.045 7.236 ( 2.948 -0.764 4.023) 5.045 7.355 ( -1.840 -2.148 -0.795) 2.938 7.355 ( 1.840 -2.148 -0.795) 2.938 7.419 ( -0.126 -1.042 2.416) 2.634 7.419 ( 0.126 -1.042 2.416) 2.634 7.706 ( -1.167 -6.996 0.195) 7.096 7.706 ( 1.167 -6.996 0.195) 7.096 7.940 ( -2.840 2.159 1.947) 4.064 7.940 ( 2.840 2.159 1.947) 4.064 8.014 ( -0.655 4.563 -1.532) 4.858 8.014 ( 0.655 4.563 -1.532) 4.858 8.690 ( -1.571 3.656 -1.107) 4.131 8.690 ( 1.571 3.656 -1.107) 4.131 8.901 ( -0.541 -0.907 -1.017) 1.466 8.901 ( 0.541 -0.907 -1.017) 1.466 9.022 ( -0.920 6.292 -0.601) 6.387 9.022 ( 0.920 6.292 -0.601) 6.387 9.734 ( -0.965 -2.613 -0.176) 2.791 9.734 ( 0.965 -2.613 -0.176) 2.791 9.871 ( -0.877 0.266 -2.328) 2.502 9.871 ( 0.877 0.266 -2.328) 2.502 10.085 ( -3.567 -1.887 0.228) 4.041 10.085 ( 3.567 -1.887 0.228) 4.041 10.688 ( -1.031 0.392 -0.021) 1.103 10.688 ( 1.031 0.392 -0.021) 1.103 11.119 ( -1.002 -4.195 -0.299) 4.324 11.119 ( 1.002 -4.195 -0.299) 4.324 ======================= Grid point 115 (43/60) ======================= q-point: ( 0.00 0.29 0.38) 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 0.000 3.086 5.527) 6.330 1.422 ( 0.000 5.011 6.835) 8.475 1.444 ( 0.000 2.228 4.069) 4.639 1.498 ( 0.000 2.555 -1.559) 2.993 1.530 ( 0.000 3.508 0.263) 3.518 1.554 ( 0.000 4.601 1.910) 4.981 1.656 ( 0.000 11.283 2.084) 11.474 1.667 ( 0.000 -1.255 0.630) 1.404 1.707 ( 0.000 6.488 1.147) 6.589 1.913 ( 0.000 6.253 -4.606) 7.767 1.923 ( 0.000 1.754 -0.547) 1.838 1.947 ( 0.000 -4.756 -0.728) 4.812 2.104 ( 0.000 5.773 1.196) 5.895 2.169 ( 0.000 -1.070 1.240) 1.638 2.214 ( 0.000 -4.062 -1.025) 4.189 2.260 ( 0.000 -0.509 -3.751) 3.785 2.315 ( 0.000 -1.396 -3.605) 3.866 2.409 ( 0.000 5.422 -1.989) 5.776 2.524 ( 0.000 -6.582 2.503) 7.042 2.630 ( 0.000 -4.108 -0.406) 4.128 2.713 ( 0.000 -3.134 3.250) 4.515 2.826 ( 0.000 -4.086 -9.319) 10.175 2.883 ( 0.000 5.009 7.904) 9.357 3.158 ( 0.000 -6.186 -0.307) 6.193 3.162 ( 0.000 2.597 10.058) 10.388 3.206 ( 0.000 -1.955 -5.053) 5.418 3.391 ( 0.000 4.039 3.737) 5.503 3.577 ( 0.000 7.663 -1.861) 7.886 3.679 ( 0.000 1.260 -3.470) 3.692 3.849 ( 0.000 3.544 8.521) 9.228 3.973 ( 0.000 -6.598 -4.142) 7.790 3.989 ( 0.000 -0.803 -1.418) 1.629 4.476 ( 0.000 -0.774 -8.288) 8.324 4.513 ( 0.000 0.818 -4.594) 4.667 4.817 ( 0.000 -4.480 1.659) 4.777 4.828 ( 0.000 -7.990 1.793) 8.189 5.940 ( 0.000 5.075 -0.001) 5.075 5.947 ( 0.000 4.082 -0.307) 4.093 6.107 ( 0.000 -0.948 2.023) 2.234 6.169 ( 0.000 -1.808 -0.338) 1.840 6.276 ( 0.000 2.336 2.343) 3.309 6.341 ( 0.000 -0.723 0.399) 0.826 6.378 ( 0.000 3.796 -2.733) 4.677 6.388 ( 0.000 -0.051 -3.149) 3.150 6.454 ( 0.000 4.011 -2.033) 4.497 6.484 ( 0.000 10.241 -0.015) 10.241 6.497 ( 0.000 2.504 -1.723) 3.039 6.505 ( 0.000 2.865 -0.502) 2.908 6.544 ( 0.000 1.661 -3.790) 4.138 6.649 ( 0.000 1.423 -3.227) 3.527 6.667 ( 0.000 2.722 -0.372) 2.747 6.699 ( 0.000 3.038 -2.238) 3.773 6.781 ( 0.000 -0.353 -0.445) 0.568 6.802 ( 0.000 -2.574 -0.767) 2.686 6.997 ( 0.000 0.790 0.190) 0.813 7.003 ( 0.000 0.954 0.594) 1.123 7.176 ( 0.000 1.397 2.350) 2.735 7.262 ( 0.000 -2.022 0.486) 2.080 7.306 ( 0.000 -1.028 0.993) 1.429 7.346 ( 0.000 -3.525 0.467) 3.555 7.388 ( 0.000 -1.931 1.929) 2.729 7.400 ( 0.000 -1.354 1.228) 1.828 7.568 ( 0.000 -6.413 2.907) 7.041 7.607 ( 0.000 -6.476 -0.105) 6.477 7.873 ( 0.000 2.886 1.531) 3.267 8.002 ( 0.000 0.367 -3.213) 3.234 8.091 ( 0.000 4.710 0.613) 4.750 8.100 ( 0.000 3.071 -0.000) 3.071 8.757 ( 0.000 1.376 -1.402) 1.965 8.780 ( 0.000 4.064 -1.850) 4.465 8.922 ( 0.000 1.210 1.216) 1.715 8.982 ( 0.000 1.615 -1.474) 2.187 9.076 ( 0.000 8.341 0.404) 8.350 9.116 ( 0.000 5.583 -1.193) 5.709 9.677 ( 0.000 -4.207 -0.447) 4.231 9.733 ( 0.000 -4.516 -2.494) 5.159 9.857 ( 0.000 1.227 -0.308) 1.265 9.869 ( 0.000 -0.658 -2.098) 2.199 9.954 ( 0.000 -0.898 1.681) 1.906 10.118 ( 0.000 -3.630 -4.553) 5.823 10.671 ( 0.000 2.748 1.041) 2.939 10.716 ( 0.000 3.278 -1.269) 3.515 11.005 ( 0.000 -7.967 2.003) 8.215 11.067 ( 0.000 -6.737 -1.280) 6.857 ======================= Grid point 116 (44/60) ======================= q-point: ( 0.25 0.29 0.38) 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 0.912 3.234 7.027) 7.790 1.419 ( 1.256 3.884 2.183) 4.629 1.435 ( -2.157 0.738 1.818) 2.916 1.496 ( -0.199 5.402 -0.193) 5.409 1.533 ( 0.680 2.783 4.685) 5.492 1.558 ( 1.286 4.013 -0.731) 4.277 1.621 ( -0.841 4.849 3.494) 6.036 1.657 ( -2.119 6.384 -1.672) 6.931 1.715 ( -0.299 1.560 5.677) 5.895 1.811 ( -7.303 -0.494 -1.208) 7.419 1.925 ( 0.383 6.816 -2.706) 7.343 2.003 ( 3.067 -0.918 -2.416) 4.010 2.061 ( -4.128 0.542 -2.675) 4.949 2.114 ( -2.717 -1.275 -5.617) 6.368 2.283 ( 4.165 0.496 1.478) 4.447 2.289 ( 4.238 0.441 1.611) 4.555 2.354 ( 3.335 -1.210 -2.483) 4.330 2.417 ( -1.097 3.299 0.035) 3.477 2.532 ( 0.325 -4.956 2.352) 5.495 2.594 ( -2.612 -2.149 2.856) 4.427 2.749 ( 2.730 -1.939 -1.120) 3.531 2.858 ( 2.688 -2.647 -9.032) 9.788 2.878 ( -0.688 0.541 2.407) 2.561 3.021 ( -6.531 -1.659 1.574) 6.920 3.210 ( 0.966 0.175 1.584) 1.863 3.281 ( 5.712 -2.175 6.959) 9.262 3.369 ( -2.538 5.091 6.151) 8.379 3.527 ( -3.960 6.337 -2.627) 7.921 3.759 ( 5.607 -0.088 -0.669) 5.648 3.840 ( 0.781 1.603 3.236) 3.695 3.933 ( -3.747 -4.021 -3.796) 6.680 3.976 ( -1.751 0.141 -2.539) 3.087 4.484 ( 0.983 -0.213 -7.622) 7.688 4.527 ( 0.544 1.050 -5.471) 5.598 4.801 ( -0.050 -6.795 2.946) 7.406 4.841 ( -0.023 -7.472 1.645) 7.651 5.948 ( 0.777 4.770 0.100) 4.834 5.958 ( 0.816 4.449 -0.386) 4.539 6.105 ( -0.010 -0.984 1.768) 2.024 6.152 ( -1.606 -1.353 0.084) 2.102 6.286 ( 0.947 1.673 1.443) 2.404 6.332 ( -1.104 1.292 -0.760) 1.861 6.367 ( 0.279 -1.066 -1.623) 1.961 6.406 ( 0.010 0.079 -3.435) 3.436 6.443 ( -0.154 6.993 -0.916) 7.055 6.477 ( -1.025 9.759 0.540) 9.828 6.504 ( 0.701 2.603 -1.195) 2.949 6.514 ( 0.849 2.343 -2.814) 3.759 6.557 ( 1.207 1.977 -2.342) 3.294 6.628 ( -1.822 1.202 -1.172) 2.478 6.673 ( 0.612 2.889 -2.471) 3.850 6.695 ( -0.309 2.511 -2.937) 3.877 6.809 ( 2.197 0.243 -0.387) 2.244 6.818 ( 1.398 -1.291 -0.492) 1.966 6.980 ( -1.274 0.232 0.303) 1.330 6.991 ( -1.245 0.446 -0.055) 1.324 7.189 ( 1.396 0.843 2.687) 3.143 7.258 ( -0.741 -1.535 1.940) 2.582 7.297 ( -0.449 -1.575 0.312) 1.667 7.334 ( -1.205 -3.278 0.691) 3.560 7.392 ( 0.360 -1.482 1.906) 2.441 7.401 ( 0.037 -0.951 1.309) 1.618 7.564 ( 0.043 -6.284 1.664) 6.501 7.600 ( -0.891 -6.631 -0.460) 6.706 7.910 ( 3.370 2.632 1.547) 4.547 8.004 ( -0.261 1.386 -1.748) 2.246 8.092 ( 0.054 3.190 -0.128) 3.193 8.097 ( -0.122 3.460 -0.108) 3.464 8.757 ( 0.044 2.229 -1.379) 2.621 8.775 ( -0.510 4.166 -1.689) 4.524 8.899 ( -1.594 -0.114 0.124) 1.603 8.930 ( -3.303 0.841 -1.233) 3.625 9.129 ( 3.508 8.769 0.196) 9.446 9.150 ( 2.504 7.582 -0.637) 8.011 9.662 ( -1.102 -4.828 -0.047) 4.952 9.700 ( -2.691 -4.830 -1.531) 5.737 9.868 ( 0.944 0.995 -1.444) 1.992 9.882 ( 0.650 0.566 -3.003) 3.124 9.976 ( 2.379 -2.181 1.700) 3.648 10.094 ( -2.395 -3.528 -3.228) 5.348 10.687 ( 1.413 2.488 0.788) 2.967 10.717 ( 0.043 2.827 -0.828) 2.946 11.002 ( -0.013 -7.305 1.352) 7.429 11.049 ( -1.678 -6.569 -1.079) 6.865 ======================= Grid point 117 (45/60) ======================= q-point: (-0.50 0.29 0.38) 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( -2.660 1.253 3.783) 4.792 1.374 ( 2.660 1.253 3.783) 4.792 1.473 ( -2.639 6.761 0.877) 7.311 1.473 ( 2.639 6.761 0.877) 7.311 1.564 ( -1.123 3.787 -0.527) 3.985 1.564 ( 1.123 3.787 -0.527) 3.985 1.640 ( -4.784 0.255 7.670) 9.043 1.640 ( 4.784 0.255 7.670) 9.043 1.691 ( -4.582 1.724 -0.482) 4.920 1.691 ( 4.582 1.724 -0.482) 4.920 1.967 ( -4.005 5.361 -2.789) 7.249 1.967 ( 4.005 5.361 -2.789) 7.249 2.069 ( -2.840 -2.441 -6.852) 7.809 2.069 ( 2.840 -2.441 -6.852) 7.809 2.350 ( -3.584 -0.608 1.370) 3.885 2.350 ( 3.584 -0.608 1.370) 3.885 2.389 ( -3.049 2.674 1.146) 4.215 2.389 ( 3.049 2.674 1.146) 4.215 2.542 ( -1.913 -2.661 4.136) 5.277 2.542 ( 1.913 -2.661 4.136) 5.277 2.815 ( -4.043 -0.486 -4.446) 6.029 2.815 ( 4.043 -0.486 -4.446) 6.029 2.932 ( -3.576 -3.558 -3.313) 6.035 2.932 ( 3.576 -3.558 -3.313) 6.035 3.268 ( -4.873 3.293 6.563) 8.813 3.268 ( 4.873 3.293 6.563) 8.813 3.422 ( -6.640 2.347 5.021) 8.649 3.422 ( 6.640 2.347 5.021) 8.649 3.849 ( -4.531 -1.909 -0.957) 5.009 3.849 ( 4.531 -1.909 -0.957) 5.009 3.912 ( -4.819 1.045 -4.179) 6.464 3.912 ( 4.819 1.045 -4.179) 6.464 4.513 ( -1.721 0.981 -6.410) 6.709 4.513 ( 1.721 0.981 -6.410) 6.709 4.822 ( -1.657 -8.037 2.685) 8.634 4.822 ( 1.657 -8.037 2.685) 8.634 5.963 ( -0.471 4.653 -0.062) 4.677 5.963 ( 0.471 4.653 -0.062) 4.677 6.119 ( -1.507 -1.061 0.856) 2.032 6.119 ( 1.507 -1.061 0.856) 2.032 6.308 ( -1.256 1.260 -0.144) 1.785 6.308 ( 1.256 1.260 -0.144) 1.785 6.386 ( -1.441 -1.517 -2.095) 2.961 6.386 ( 1.441 -1.517 -2.095) 2.961 6.455 ( -1.064 9.296 -0.315) 9.362 6.455 ( 1.064 9.296 -0.315) 9.362 6.518 ( -0.509 2.417 -2.114) 3.251 6.518 ( 0.509 2.417 -2.114) 3.251 6.589 ( -2.076 1.668 -1.102) 2.882 6.589 ( 2.076 1.668 -1.102) 2.882 6.686 ( -0.618 2.472 -3.266) 4.142 6.686 ( 0.618 2.472 -3.266) 4.142 6.837 ( -0.129 0.481 -0.276) 0.569 6.837 ( 0.129 0.481 -0.276) 0.569 6.968 ( -0.506 -0.452 -0.144) 0.694 6.968 ( 0.506 -0.452 -0.144) 0.694 7.226 ( -2.202 -0.160 2.991) 3.718 7.226 ( 2.202 -0.160 2.991) 3.718 7.307 ( -1.340 -2.748 0.392) 3.083 7.307 ( 1.340 -2.748 0.392) 3.083 7.399 ( -0.271 -0.770 1.699) 1.885 7.399 ( 0.271 -0.770 1.699) 1.885 7.577 ( -1.231 -6.541 -0.118) 6.657 7.577 ( 1.231 -6.541 -0.118) 6.657 7.975 ( -2.826 2.443 0.642) 3.790 7.975 ( 2.826 2.443 0.642) 3.790 8.095 ( -0.215 2.746 -0.623) 2.824 8.095 ( 0.215 2.746 -0.623) 2.824 8.763 ( -0.598 3.705 -1.401) 4.006 8.763 ( 0.598 3.705 -1.401) 4.006 8.888 ( -0.815 -0.695 -1.024) 1.481 8.888 ( 0.815 -0.695 -1.024) 1.481 9.173 ( -0.608 9.491 -0.044) 9.511 9.173 ( 0.608 9.491 -0.044) 9.511 9.658 ( -1.122 -5.468 -0.332) 5.591 9.658 ( 1.122 -5.468 -0.332) 5.591 9.883 ( -0.486 1.115 -2.720) 2.979 9.883 ( 0.486 1.115 -2.720) 2.979 10.035 ( -3.405 -3.251 -0.410) 4.725 10.035 ( 3.405 -3.251 -0.410) 4.725 10.711 ( -0.841 2.304 0.146) 2.457 10.711 ( 0.841 2.304 0.146) 2.457 11.015 ( -1.469 -6.513 -0.149) 6.678 11.015 ( 1.469 -6.513 -0.149) 6.678 ======================= Grid point 120 (46/60) ======================= q-point: ( 0.00 0.43 0.38) 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( 0.000 3.893 3.237) 5.063 1.468 ( 0.000 -2.746 1.223) 3.006 1.508 ( 0.000 3.549 3.979) 5.332 1.509 ( 0.000 2.573 0.147) 2.577 1.569 ( 0.000 0.878 3.053) 3.177 1.600 ( 0.000 -1.898 4.324) 4.722 1.647 ( 0.000 3.932 -2.017) 4.420 1.754 ( 0.000 -4.178 -6.801) 7.982 1.851 ( 0.000 6.047 -1.484) 6.226 1.875 ( 0.000 1.181 3.353) 3.555 1.938 ( 0.000 -0.378 1.767) 1.807 1.974 ( 0.000 -2.312 -3.343) 4.064 2.172 ( 0.000 1.112 0.249) 1.140 2.172 ( 0.000 0.526 1.878) 1.950 2.211 ( 0.000 4.063 -0.048) 4.063 2.255 ( 0.000 -0.606 -2.138) 2.222 2.308 ( 0.000 2.253 -0.490) 2.305 2.403 ( 0.000 -6.257 2.430) 6.712 2.530 ( 0.000 7.004 -3.320) 7.751 2.596 ( 0.000 -0.326 -1.251) 1.293 2.663 ( 0.000 -1.438 -3.787) 4.051 2.721 ( 0.000 -6.655 -9.144) 11.309 2.965 ( 0.000 3.860 -1.184) 4.038 3.044 ( 0.000 -5.004 -4.471) 6.711 3.205 ( 0.000 1.350 12.511) 12.583 3.208 ( 0.000 0.672 5.214) 5.257 3.494 ( 0.000 7.761 -0.674) 7.790 3.643 ( 0.000 -5.938 -0.260) 5.944 3.723 ( 0.000 6.324 -0.447) 6.340 3.822 ( 0.000 -6.216 0.212) 6.219 3.907 ( 0.000 3.303 2.538) 4.166 3.973 ( 0.000 -2.753 -3.284) 4.285 4.486 ( 0.000 2.090 -2.395) 3.179 4.526 ( 0.000 -0.631 -1.979) 2.077 4.711 ( 0.000 -2.752 1.889) 3.338 4.736 ( 0.000 -3.807 0.945) 3.922 6.008 ( 0.000 2.311 0.452) 2.355 6.016 ( 0.000 2.181 0.405) 2.219 6.096 ( 0.000 0.355 0.433) 0.560 6.129 ( 0.000 -2.375 -0.409) 2.410 6.297 ( 0.000 0.844 1.275) 1.529 6.317 ( 0.000 -1.319 0.581) 1.442 6.390 ( 0.000 0.265 -3.977) 3.986 6.397 ( 0.000 -0.296 -4.332) 4.342 6.536 ( 0.000 1.518 0.800) 1.716 6.537 ( 0.000 2.190 -0.150) 2.195 6.551 ( 0.000 2.545 -2.582) 3.626 6.570 ( 0.000 0.627 -3.164) 3.225 6.651 ( 0.000 4.018 -0.548) 4.055 6.673 ( 0.000 0.459 -0.380) 0.596 6.713 ( 0.000 2.875 0.832) 2.993 6.735 ( 0.000 0.196 -0.062) 0.206 6.780 ( 0.000 0.601 -3.207) 3.263 6.780 ( 0.000 0.233 -2.367) 2.378 7.002 ( 0.000 0.010 0.542) 0.542 7.008 ( 0.000 -0.395 1.117) 1.185 7.212 ( 0.000 1.885 0.240) 1.901 7.234 ( 0.000 -0.934 0.335) 0.992 7.290 ( 0.000 -0.790 1.446) 1.648 7.292 ( 0.000 -1.688 2.375) 2.914 7.362 ( 0.000 -0.272 1.451) 1.476 7.377 ( 0.000 -1.202 0.472) 1.291 7.482 ( 0.000 -1.944 1.871) 2.698 7.505 ( 0.000 -3.913 0.344) 3.928 7.944 ( 0.000 4.182 -1.084) 4.320 8.001 ( 0.000 -1.288 -3.287) 3.530 8.132 ( 0.000 0.933 0.921) 1.311 8.140 ( 0.000 0.629 0.480) 0.791 8.786 ( 0.000 1.566 -0.928) 1.820 8.808 ( 0.000 -0.450 -1.686) 1.746 8.962 ( 0.000 2.551 1.353) 2.887 8.994 ( 0.000 -0.547 -0.182) 0.577 9.209 ( 0.000 4.326 -0.451) 4.349 9.210 ( 0.000 3.578 -0.339) 3.594 9.615 ( 0.000 -1.454 -1.339) 1.977 9.645 ( 0.000 -4.136 -2.389) 4.776 9.863 ( 0.000 0.080 -0.709) 0.713 9.869 ( 0.000 -0.187 0.712) 0.736 9.966 ( 0.000 2.623 -2.904) 3.913 10.038 ( 0.000 -4.494 -4.408) 6.295 10.744 ( 0.000 5.069 1.654) 5.332 10.803 ( 0.000 5.815 -1.177) 5.933 10.860 ( 0.000 -6.982 2.092) 7.289 10.932 ( 0.000 -7.313 -1.440) 7.453 ======================= Grid point 121 (47/60) ======================= q-point: ( 0.25 0.43 0.38) 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( 0.201 2.250 3.648) 4.291 1.440 ( -1.072 -1.780 1.907) 2.820 1.473 ( -3.166 3.802 2.646) 5.611 1.531 ( -0.220 -0.685 -0.108) 0.728 1.573 ( 1.158 1.601 4.238) 4.676 1.610 ( 2.085 -1.641 3.197) 4.155 1.651 ( 0.487 5.413 -1.699) 5.694 1.753 ( -1.186 -1.754 -5.204) 5.618 1.802 ( -4.259 5.115 -0.225) 6.659 1.811 ( -6.199 4.326 3.278) 8.239 1.888 ( -1.485 -5.390 -0.921) 5.666 1.948 ( -3.081 -7.308 -4.972) 9.361 2.153 ( 1.744 8.232 0.575) 8.434 2.194 ( 0.173 5.489 -1.007) 5.583 2.278 ( 2.773 -1.128 -0.696) 3.073 2.286 ( 3.622 -2.579 -0.349) 4.460 2.354 ( 4.375 2.582 1.918) 5.429 2.423 ( 1.858 -4.073 3.537) 5.706 2.515 ( -1.850 4.490 -1.421) 5.060 2.577 ( -2.374 -0.928 1.557) 2.987 2.711 ( 4.312 -1.044 -6.179) 7.606 2.754 ( 3.526 -5.369 -9.400) 11.385 2.918 ( -4.812 2.059 -5.422) 7.536 2.967 ( -6.164 -3.305 -5.686) 9.014 3.246 ( 4.464 2.833 8.880) 10.335 3.278 ( 6.488 -0.168 10.551) 12.387 3.471 ( -3.193 6.883 2.638) 8.033 3.593 ( -5.983 -3.016 1.604) 6.890 3.761 ( 3.660 2.299 -0.582) 4.361 3.816 ( 1.750 -2.694 -1.685) 3.628 3.904 ( -1.365 1.441 -0.624) 2.081 3.955 ( -1.982 -2.789 -3.183) 4.673 4.508 ( 2.325 2.975 -1.734) 4.155 4.554 ( 2.310 0.347 -1.767) 2.928 4.684 ( -2.247 -3.498 2.081) 4.650 4.719 ( -1.838 -5.238 1.052) 5.650 6.018 ( 1.004 2.645 0.453) 2.865 6.030 ( 1.171 2.388 0.122) 2.663 6.088 ( -0.668 -0.233 0.597) 0.926 6.117 ( -1.224 -2.255 -0.205) 2.574 6.305 ( 0.764 0.866 0.590) 1.297 6.325 ( 0.873 -1.316 0.005) 1.579 6.364 ( -1.926 0.884 -2.808) 3.518 6.386 ( -1.452 -1.342 -3.425) 3.955 6.541 ( 0.595 1.887 -0.262) 1.996 6.549 ( 1.135 2.153 -0.663) 2.522 6.560 ( 0.565 2.079 -2.694) 3.449 6.576 ( 0.399 0.529 -2.757) 2.836 6.648 ( -0.203 3.862 -0.217) 3.873 6.668 ( -1.613 4.561 -0.621) 4.877 6.693 ( 0.372 -1.101 -0.378) 1.222 6.720 ( -0.982 -0.429 -1.676) 1.989 6.824 ( 3.292 1.604 -1.333) 3.897 6.826 ( 3.512 1.370 -0.917) 3.880 6.976 ( -2.337 -0.420 0.324) 2.397 6.983 ( -2.422 -1.064 0.483) 2.689 7.213 ( 0.456 1.472 1.139) 1.916 7.236 ( 0.269 -0.857 0.770) 1.183 7.273 ( -1.396 -0.827 1.881) 2.484 7.283 ( -1.054 -1.770 1.770) 2.716 7.379 ( 1.549 0.448 1.253) 2.042 7.393 ( 1.351 -0.199 0.231) 1.385 7.473 ( -0.810 -2.634 1.356) 3.071 7.494 ( -1.182 -4.212 0.019) 4.375 7.977 ( 3.096 4.010 -0.582) 5.100 8.025 ( 2.115 -0.192 -2.453) 3.245 8.116 ( -1.606 0.528 0.731) 1.842 8.130 ( -1.151 -0.162 0.070) 1.165 8.795 ( 1.026 1.812 -0.860) 2.253 8.816 ( 0.849 0.067 -1.598) 1.811 8.910 ( -3.955 1.437 0.491) 4.237 8.934 ( -4.465 -0.619 -0.628) 4.551 9.276 ( 5.613 5.811 0.168) 8.081 9.288 ( 5.937 5.297 -0.402) 7.966 9.575 ( -3.580 -3.145 -0.619) 4.805 9.600 ( -4.109 -5.011 -1.572) 6.668 9.882 ( 1.752 0.904 -1.174) 2.294 9.899 ( 2.449 -0.145 -0.902) 2.614 9.958 ( -0.741 1.383 -2.201) 2.703 10.018 ( -1.977 -4.140 -3.531) 5.790 10.755 ( 1.100 4.853 1.146) 5.106 10.797 ( -0.658 5.538 -0.855) 5.642 10.867 ( 0.722 -6.767 1.425) 6.953 10.918 ( -1.305 -7.024 -1.114) 7.230 ======================= Grid point 122 (48/60) ======================= q-point: (-0.50 0.43 0.38) 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( -2.014 2.845 2.838) 4.494 1.411 ( 2.014 2.845 2.838) 4.494 1.476 ( -3.859 -3.622 2.184) 5.725 1.476 ( 3.859 -3.622 2.184) 5.725 1.632 ( -3.392 3.777 1.128) 5.200 1.632 ( 3.392 3.777 1.128) 5.200 1.683 ( -4.911 -0.992 2.359) 5.538 1.683 ( 4.911 -0.992 2.359) 5.538 1.742 ( -0.688 7.078 -1.356) 7.239 1.742 ( 0.688 7.078 -1.356) 7.239 1.897 ( -1.927 -8.457 -4.517) 9.779 1.897 ( 1.927 -8.457 -4.517) 9.779 2.189 ( -1.172 9.238 -1.248) 9.395 2.189 ( 1.172 9.238 -1.248) 9.395 2.312 ( -1.044 -3.814 -0.263) 3.963 2.312 ( 1.044 -3.814 -0.263) 3.963 2.449 ( -4.224 3.129 1.692) 5.522 2.449 ( 4.224 3.129 1.692) 5.522 2.498 ( -4.702 -2.151 4.133) 6.620 2.498 ( 4.702 -2.151 4.133) 6.620 2.807 ( -5.276 0.435 -7.216) 8.950 2.807 ( 5.276 0.435 -7.216) 8.950 2.850 ( -5.433 -4.066 -8.709) 11.041 2.850 ( 5.433 -4.066 -8.709) 11.041 3.360 ( -5.970 5.749 8.049) 11.553 3.360 ( 5.970 5.749 8.049) 11.553 3.441 ( -8.203 -1.749 6.421) 10.563 3.441 ( 8.203 -1.749 6.421) 10.563 3.840 ( -3.833 1.719 -2.526) 4.902 3.840 ( 3.833 1.719 -2.526) 4.902 3.894 ( -3.932 -2.779 -3.117) 5.735 3.894 ( 3.932 -2.779 -3.117) 5.735 4.562 ( -2.370 4.420 -1.318) 5.185 4.562 ( 2.370 4.420 -1.318) 5.185 4.674 ( -2.049 -7.262 1.686) 7.731 4.674 ( 2.049 -7.262 1.686) 7.731 6.039 ( -0.709 3.376 0.158) 3.453 6.039 ( 0.709 3.376 0.158) 3.453 6.089 ( -1.222 -2.068 0.363) 2.430 6.089 ( 1.222 -2.068 0.363) 2.430 6.327 ( -1.520 1.091 -0.925) 2.088 6.327 ( 1.520 1.091 -0.925) 2.088 6.353 ( -1.649 -1.665 -1.605) 2.840 6.353 ( 1.649 -1.665 -1.605) 2.840 6.554 ( -0.553 2.206 -1.675) 2.825 6.554 ( 0.553 2.206 -1.675) 2.825 6.575 ( -0.658 0.690 -2.073) 2.282 6.575 ( 0.658 0.690 -2.073) 2.282 6.646 ( -0.322 4.813 -0.148) 4.826 6.646 ( 0.322 4.813 -0.148) 4.826 6.705 ( -0.683 -0.998 -1.655) 2.049 6.705 ( 0.683 -0.998 -1.655) 2.049 6.874 ( -0.222 3.556 -0.080) 3.564 6.874 ( 0.222 3.556 -0.080) 3.564 6.940 ( -0.319 -2.727 -0.314) 2.764 6.940 ( 0.319 -2.727 -0.314) 2.764 7.232 ( -1.232 0.892 2.000) 2.512 7.232 ( 1.232 0.892 2.000) 2.512 7.260 ( -0.889 -2.090 1.213) 2.575 7.260 ( 0.889 -2.090 1.213) 2.575 7.406 ( -0.660 1.801 0.851) 2.099 7.406 ( 0.660 1.801 0.851) 2.099 7.469 ( -0.917 -4.785 0.058) 4.873 7.469 ( 0.917 -4.785 0.058) 4.873 8.038 ( -2.236 3.955 -0.207) 4.548 8.038 ( 2.236 3.955 -0.207) 4.548 8.101 ( -1.272 -1.999 -0.567) 2.436 8.101 ( 1.272 -1.999 -0.567) 2.436 8.825 ( -1.463 2.844 -0.812) 3.300 8.825 ( 1.463 2.844 -0.812) 3.300 8.867 ( -1.485 -1.653 -0.857) 2.381 8.867 ( 1.485 -1.653 -0.857) 2.381 9.359 ( -0.841 9.855 -0.195) 9.893 9.359 ( 0.841 9.855 -0.195) 9.893 9.530 ( -1.155 -8.120 -0.341) 8.209 9.530 ( 1.155 -8.120 -0.341) 8.209 9.916 ( -1.332 2.386 -2.491) 3.698 9.916 ( 1.332 2.386 -2.491) 3.698 9.971 ( -2.572 -3.390 -1.505) 4.514 9.971 ( 2.572 -3.390 -1.505) 4.514 10.779 ( -1.196 4.911 0.093) 5.055 10.779 ( 1.196 4.911 0.093) 5.055 10.889 ( -1.538 -6.602 -0.052) 6.779 10.889 ( 1.538 -6.602 -0.052) 6.779 ======================= Grid point 140 (49/60) ======================= 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 0.000 0.000 -0.800) 0.800 1.137 ( 0.000 0.000 0.800) 0.800 1.394 ( 0.000 0.000 -2.587) 2.587 1.394 ( 0.000 0.000 2.587) 2.587 1.498 ( 0.000 0.000 -4.811) 4.811 1.498 ( 0.000 0.000 4.811) 4.811 1.603 ( 0.000 0.000 -8.083) 8.083 1.603 ( 0.000 0.000 8.083) 8.083 1.644 ( 0.000 0.000 -10.782) 10.782 1.644 ( 0.000 0.000 10.782) 10.782 1.984 ( 0.000 0.000 -4.308) 4.308 1.984 ( 0.000 0.000 4.308) 4.308 2.112 ( 0.000 0.000 -9.368) 9.368 2.112 ( 0.000 0.000 9.368) 9.368 2.272 ( 0.000 0.000 -1.923) 1.923 2.272 ( 0.000 0.000 1.923) 1.923 2.303 ( 0.000 0.000 -0.478) 0.478 2.303 ( 0.000 0.000 0.478) 0.478 2.744 ( 0.000 0.000 -4.562) 4.562 2.744 ( 0.000 0.000 4.562) 4.562 2.853 ( 0.000 0.000 -3.040) 3.040 2.853 ( 0.000 0.000 3.040) 3.040 3.173 ( 0.000 0.000 -13.436) 13.436 3.173 ( 0.000 0.000 13.436) 13.436 3.174 ( 0.000 0.000 -8.548) 8.548 3.174 ( 0.000 0.000 8.548) 8.548 3.387 ( 0.000 0.000 -10.973) 10.973 3.387 ( 0.000 0.000 10.973) 10.973 3.732 ( 0.000 0.000 -9.405) 9.405 3.732 ( 0.000 0.000 9.405) 9.405 3.942 ( 0.000 0.000 -14.608) 14.608 3.942 ( 0.000 0.000 14.608) 14.608 4.389 ( 0.000 0.000 -3.262) 3.262 4.389 ( 0.000 0.000 3.262) 3.262 4.996 ( 0.000 0.000 -2.755) 2.755 4.996 ( 0.000 0.000 2.755) 2.755 5.800 ( 0.000 0.000 -0.335) 0.335 5.800 ( 0.000 0.000 0.335) 0.335 6.114 ( 0.000 0.000 -3.177) 3.177 6.114 ( 0.000 0.000 3.177) 3.177 6.218 ( 0.000 0.000 -2.150) 2.150 6.218 ( 0.000 0.000 2.150) 2.150 6.344 ( 0.000 0.000 -0.865) 0.865 6.344 ( 0.000 0.000 0.865) 0.865 6.367 ( 0.000 0.000 -1.942) 1.942 6.367 ( 0.000 0.000 1.942) 1.942 6.484 ( 0.000 0.000 -1.203) 1.203 6.484 ( 0.000 0.000 1.203) 1.203 6.538 ( 0.000 0.000 -4.552) 4.552 6.538 ( 0.000 0.000 4.552) 4.552 6.540 ( 0.000 0.000 -1.526) 1.526 6.540 ( 0.000 0.000 1.526) 1.526 6.841 ( 0.000 0.000 -1.939) 1.939 6.841 ( 0.000 0.000 1.939) 1.939 6.960 ( 0.000 0.000 -0.143) 0.143 6.960 ( 0.000 0.000 0.143) 0.143 7.272 ( 0.000 0.000 -4.172) 4.172 7.272 ( 0.000 0.000 4.172) 4.172 7.385 ( 0.000 0.000 -2.534) 2.534 7.385 ( 0.000 0.000 2.534) 2.534 7.461 ( 0.000 0.000 -0.125) 0.125 7.461 ( 0.000 0.000 0.125) 0.125 7.812 ( 0.000 0.000 -1.103) 1.103 7.812 ( 0.000 0.000 1.103) 1.103 7.884 ( 0.000 0.000 -2.701) 2.701 7.884 ( 0.000 0.000 2.701) 2.701 7.968 ( 0.000 0.000 -1.950) 1.950 7.968 ( 0.000 0.000 1.950) 1.950 8.647 ( 0.000 0.000 -3.782) 3.782 8.647 ( 0.000 0.000 3.782) 3.782 8.909 ( 0.000 0.000 -1.705) 1.705 8.909 ( 0.000 0.000 1.705) 1.705 8.935 ( 0.000 0.000 -0.717) 0.717 8.935 ( 0.000 0.000 0.717) 0.717 9.785 ( 0.000 0.000 -1.276) 1.276 9.785 ( 0.000 0.000 1.276) 1.276 9.846 ( 0.000 0.000 -1.339) 1.339 9.846 ( 0.000 0.000 1.339) 1.339 10.096 ( 0.000 0.000 -5.000) 5.000 10.096 ( 0.000 0.000 5.000) 5.000 10.639 ( 0.000 0.000 -0.859) 0.859 10.639 ( 0.000 0.000 0.859) 0.859 11.200 ( 0.000 0.000 -0.342) 0.342 11.200 ( 0.000 0.000 0.342) 0.342 ======================= Grid point 142 (50/60) ======================= q-point: ( 0.25 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( -1.552 0.000 -1.152) 1.933 1.118 ( -1.552 0.000 1.152) 1.933 1.393 ( -0.014 0.000 -1.979) 1.979 1.393 ( -0.014 0.000 1.979) 1.979 1.464 ( -2.655 0.000 -3.198) 4.157 1.464 ( -2.655 0.000 3.198) 4.157 1.655 ( 4.577 0.000 -6.649) 8.072 1.655 ( 4.577 0.000 6.649) 8.072 1.657 ( 1.081 0.000 -8.535) 8.603 1.657 ( 1.081 0.000 8.535) 8.603 1.980 ( -0.308 0.000 -6.250) 6.257 1.980 ( -0.308 0.000 6.250) 6.257 2.056 ( -4.701 0.000 -7.209) 8.606 2.056 ( -4.701 0.000 7.209) 8.606 2.326 ( 1.588 0.000 -0.833) 1.793 2.326 ( 1.588 0.000 0.833) 1.793 2.337 ( 5.537 0.000 -2.852) 6.228 2.337 ( 5.537 0.000 2.852) 6.228 2.713 ( -2.323 0.000 -4.732) 5.271 2.713 ( -2.323 0.000 4.732) 5.271 2.799 ( -4.699 0.000 -4.967) 6.838 2.799 ( -4.699 0.000 4.967) 6.838 3.176 ( 0.106 0.000 -6.052) 6.053 3.176 ( 0.106 0.000 6.052) 6.053 3.213 ( 2.868 0.000 -10.319) 10.711 3.213 ( 2.868 0.000 10.319) 10.711 3.385 ( -0.182 0.000 -9.221) 9.223 3.385 ( -0.182 0.000 9.221) 9.223 3.733 ( 0.080 0.000 -6.652) 6.652 3.733 ( 0.080 0.000 6.652) 6.652 3.938 ( -0.245 0.000 -10.231) 10.234 3.938 ( -0.245 0.000 10.231) 10.234 4.375 ( -1.170 0.000 -3.012) 3.231 4.375 ( -1.170 0.000 3.012) 3.231 5.014 ( 1.463 0.000 -2.160) 2.608 5.014 ( 1.463 0.000 2.160) 2.608 5.807 ( 0.549 0.000 -0.255) 0.606 5.807 ( 0.549 0.000 0.255) 0.606 6.127 ( 1.317 0.000 -2.994) 3.271 6.127 ( 1.317 0.000 2.994) 3.271 6.201 ( -1.679 0.000 -2.314) 2.859 6.201 ( -1.679 0.000 2.314) 2.859 6.343 ( -0.116 0.000 -0.980) 0.987 6.343 ( -0.116 0.000 0.980) 0.987 6.365 ( -0.215 0.000 -1.485) 1.501 6.365 ( -0.215 0.000 1.485) 1.501 6.482 ( -0.142 0.000 -0.846) 0.858 6.482 ( -0.142 0.000 0.846) 0.858 6.539 ( -0.087 0.000 -1.075) 1.079 6.539 ( -0.087 0.000 1.075) 1.079 6.561 ( 1.992 0.000 -3.349) 3.896 6.561 ( 1.992 0.000 3.349) 3.896 6.833 ( -0.727 0.000 -1.676) 1.827 6.833 ( -0.727 0.000 1.676) 1.827 6.959 ( -0.049 0.000 -0.097) 0.109 6.959 ( -0.049 0.000 0.097) 0.109 7.287 ( 1.464 0.000 -3.892) 4.159 7.287 ( 1.464 0.000 3.892) 4.159 7.368 ( -1.679 0.000 -2.750) 3.222 7.368 ( -1.679 0.000 2.750) 3.222 7.460 ( -0.072 0.000 -0.088) 0.114 7.460 ( -0.072 0.000 0.088) 0.114 7.817 ( 0.432 0.000 -0.919) 1.016 7.817 ( 0.432 0.000 0.919) 1.016 7.884 ( 0.000 0.000 -1.900) 1.900 7.884 ( 0.000 0.000 1.900) 1.900 7.966 ( -0.139 0.000 -1.414) 1.421 7.966 ( -0.139 0.000 1.414) 1.421 8.648 ( 0.042 0.000 -2.659) 2.660 8.648 ( 0.042 0.000 2.659) 2.660 8.910 ( 0.074 0.000 -1.198) 1.200 8.910 ( 0.074 0.000 1.198) 1.200 8.935 ( 0.044 0.000 -0.557) 0.559 8.935 ( 0.044 0.000 0.557) 0.559 9.769 ( -1.286 0.000 -0.827) 1.529 9.769 ( -1.286 0.000 0.827) 1.529 9.847 ( 0.100 0.000 -0.940) 0.945 9.847 ( 0.100 0.000 0.940) 0.945 10.102 ( 0.488 0.000 -3.328) 3.364 10.102 ( 0.488 0.000 3.328) 3.364 10.661 ( 1.877 0.000 -0.745) 2.019 10.661 ( 1.877 0.000 0.745) 2.019 11.178 ( -1.845 0.000 -0.406) 1.889 11.178 ( -1.845 0.000 0.406) 1.889 ======================= Grid point 144 (51/60) ======================= q-point: (-0.50 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 0.000 0.000 0.000) 0.000 1.100 ( 0.000 0.000 0.000) 0.000 1.393 ( -0.000 0.000 0.000) 0.000 1.393 ( 0.000 0.000 0.000) 0.000 1.433 ( -0.000 0.000 0.000) 0.000 1.433 ( 0.000 0.000 0.000) 0.000 1.670 ( 0.000 0.000 0.000) 0.000 1.670 ( 0.000 0.000 0.000) 0.000 1.717 ( -0.000 0.000 0.000) 0.000 1.717 ( 0.000 0.000 0.000) 0.000 1.977 ( -0.000 0.000 0.000) 0.000 1.977 ( -0.000 0.000 0.000) 0.000 1.993 ( -0.000 0.000 0.000) 0.000 1.993 ( 0.000 0.000 0.000) 0.000 2.343 ( 0.000 0.000 0.000) 0.000 2.343 ( 0.000 0.000 0.000) 0.000 2.410 ( -0.000 0.000 0.000) 0.000 2.410 ( 0.000 0.000 0.000) 0.000 2.697 ( 0.000 0.000 -0.000) 0.000 2.697 ( 0.000 0.000 0.000) 0.000 2.725 ( -0.000 0.000 -0.000) 0.000 2.725 ( -0.000 0.000 0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 3.244 ( 0.000 0.000 0.000) 0.000 3.244 ( 0.000 0.000 0.000) 0.000 3.383 ( 0.000 0.000 -0.000) 0.000 3.383 ( 0.000 0.000 0.000) 0.000 3.734 ( 0.000 0.000 0.000) 0.000 3.734 ( 0.000 0.000 0.000) 0.000 3.936 ( 0.000 0.000 0.000) 0.000 3.936 ( 0.000 0.000 0.000) 0.000 4.361 ( -0.000 0.000 0.000) 0.000 4.361 ( 0.000 0.000 0.000) 0.000 5.032 ( 0.000 0.000 0.000) 0.000 5.032 ( 0.000 0.000 0.000) 0.000 5.813 ( 0.000 0.000 0.000) 0.000 5.813 ( 0.000 0.000 0.000) 0.000 6.161 ( -0.000 0.000 -0.000) 0.000 6.161 ( 0.000 0.000 0.000) 0.000 6.162 ( 0.000 0.000 -0.000) 0.000 6.162 ( -0.000 0.000 0.000) 0.000 6.341 ( 0.000 0.000 0.000) 0.000 6.341 ( 0.000 0.000 0.000) 0.000 6.362 ( 0.000 0.000 -0.000) 0.000 6.362 ( 0.000 0.000 0.000) 0.000 6.480 ( 0.000 0.000 0.000) 0.000 6.480 ( 0.000 0.000 0.000) 0.000 6.538 ( -0.000 0.000 0.000) 0.000 6.538 ( 0.000 0.000 0.000) 0.000 6.587 ( 0.000 0.000 0.000) 0.000 6.587 ( 0.000 0.000 0.000) 0.000 6.823 ( 0.000 0.000 0.000) 0.000 6.823 ( 0.000 0.000 0.000) 0.000 6.959 ( -0.000 0.000 0.000) 0.000 6.959 ( 0.000 0.000 0.000) 0.000 7.318 ( -0.000 0.000 0.000) 0.000 7.318 ( -0.000 0.000 0.000) 0.000 7.334 ( 0.000 0.000 -0.000) 0.000 7.334 ( -0.000 0.000 -0.000) 0.000 7.459 ( -0.000 0.000 0.000) 0.000 7.459 ( 0.000 0.000 0.000) 0.000 7.823 ( 0.000 0.000 0.000) 0.000 7.823 ( 0.000 0.000 0.000) 0.000 7.884 ( 0.000 0.000 0.000) 0.000 7.884 ( 0.000 0.000 0.000) 0.000 7.964 ( -0.000 0.000 0.000) 0.000 7.964 ( 0.000 0.000 0.000) 0.000 8.648 ( 0.000 0.000 0.000) 0.000 8.648 ( 0.000 0.000 0.000) 0.000 8.910 ( -0.000 0.000 0.000) 0.000 8.910 ( 0.000 0.000 0.000) 0.000 8.936 ( 0.000 0.000 0.000) 0.000 8.936 ( 0.000 0.000 0.000) 0.000 9.754 ( -0.000 0.000 0.000) 0.000 9.754 ( 0.000 0.000 0.000) 0.000 9.849 ( 0.000 0.000 0.000) 0.000 9.849 ( 0.000 0.000 0.000) 0.000 10.108 ( 0.000 0.000 0.000) 0.000 10.108 ( 0.000 0.000 0.000) 0.000 10.685 ( -0.000 0.000 0.000) 0.000 10.685 ( 0.000 0.000 0.000) 0.000 11.155 ( 0.000 0.000 0.000) 0.000 11.155 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 150 (52/60) ======================= 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( 0.000 11.529 -2.068) 11.713 1.279 ( 0.000 11.529 2.068) 11.713 1.434 ( 0.000 3.961 -1.360) 4.188 1.434 ( 0.000 3.961 1.360) 4.188 1.516 ( 0.000 1.819 -4.515) 4.868 1.516 ( 0.000 1.819 4.515) 4.868 1.581 ( 0.000 1.235 -0.104) 1.240 1.581 ( 0.000 1.235 0.104) 1.240 1.710 ( 0.000 4.055 -0.118) 4.056 1.710 ( 0.000 4.055 0.118) 4.056 1.961 ( 0.000 -2.253 -4.206) 4.772 1.961 ( 0.000 -2.253 4.206) 4.772 2.128 ( 0.000 1.601 -7.798) 7.961 2.128 ( 0.000 1.601 7.798) 7.961 2.261 ( 0.000 -1.745 -2.723) 3.234 2.261 ( 0.000 -1.745 2.723) 3.234 2.295 ( 0.000 -0.156 -2.025) 2.031 2.295 ( 0.000 -0.156 2.025) 2.031 2.725 ( 0.000 -4.813 -5.700) 7.460 2.725 ( 0.000 -4.813 5.700) 7.460 2.765 ( 0.000 -4.656 -2.171) 5.138 2.765 ( 0.000 -4.656 2.171) 5.138 3.108 ( 0.000 -4.654 -10.419) 11.411 3.108 ( 0.000 -4.654 10.419) 11.411 3.210 ( 0.000 2.131 -4.436) 4.922 3.210 ( 0.000 2.131 4.436) 4.922 3.460 ( 0.000 6.168 -8.982) 10.896 3.460 ( 0.000 6.168 8.982) 10.896 3.735 ( 0.000 -0.335 -15.281) 15.284 3.735 ( 0.000 -0.335 15.281) 15.284 3.952 ( 0.000 1.062 -9.247) 9.308 3.952 ( 0.000 1.062 9.247) 9.308 4.395 ( 0.000 0.787 -3.010) 3.112 4.395 ( 0.000 0.787 3.010) 3.112 4.949 ( 0.000 -4.688 -2.101) 5.138 4.949 ( 0.000 -4.688 2.101) 5.138 5.849 ( 0.000 4.544 -0.399) 4.561 5.849 ( 0.000 4.544 0.399) 4.561 6.162 ( 0.000 1.933 -2.189) 2.920 6.162 ( 0.000 1.933 2.189) 2.920 6.231 ( 0.000 4.236 -2.757) 5.054 6.231 ( 0.000 4.236 2.757) 5.054 6.347 ( 0.000 0.020 -0.902) 0.902 6.347 ( 0.000 0.020 0.902) 0.902 6.383 ( 0.000 1.597 -0.526) 1.682 6.383 ( 0.000 1.597 0.526) 1.682 6.467 ( 0.000 -1.049 -2.024) 2.280 6.467 ( 0.000 -1.049 2.024) 2.280 6.531 ( 0.000 1.383 -4.236) 4.457 6.531 ( 0.000 1.383 4.236) 4.457 6.599 ( 0.000 3.692 -1.223) 3.889 6.599 ( 0.000 3.692 1.223) 3.889 6.822 ( 0.000 -1.690 -1.615) 2.338 6.822 ( 0.000 -1.690 1.615) 2.338 6.977 ( 0.000 1.471 -0.045) 1.471 6.977 ( 0.000 1.471 0.045) 1.471 7.255 ( 0.000 -1.556 -3.810) 4.115 7.255 ( 0.000 -1.556 3.810) 4.115 7.371 ( 0.000 -1.404 -2.183) 2.595 7.371 ( 0.000 -1.404 2.183) 2.595 7.446 ( 0.000 -1.510 -0.092) 1.512 7.446 ( 0.000 -1.510 0.092) 1.512 7.724 ( 0.000 -6.285 -0.726) 6.327 7.724 ( 0.000 -6.285 0.726) 6.327 7.932 ( 0.000 -0.071 -4.305) 4.306 7.932 ( 0.000 -0.071 4.305) 4.306 7.997 ( 0.000 5.369 -0.646) 5.408 7.997 ( 0.000 5.369 0.646) 5.408 8.688 ( 0.000 3.597 -1.752) 4.002 8.688 ( 0.000 3.597 1.752) 4.002 8.922 ( 0.000 1.060 -1.121) 1.543 8.922 ( 0.000 1.060 1.121) 1.543 8.977 ( 0.000 4.671 -1.693) 4.968 8.977 ( 0.000 4.671 1.693) 4.968 9.759 ( 0.000 -2.798 -1.386) 3.123 9.759 ( 0.000 -2.798 1.386) 3.123 9.844 ( 0.000 -0.140 -0.999) 1.009 9.844 ( 0.000 -0.140 0.999) 1.009 10.077 ( 0.000 -1.948 -4.945) 5.315 10.077 ( 0.000 -1.948 4.945) 5.315 10.650 ( 0.000 1.280 -0.883) 1.555 10.650 ( 0.000 1.280 0.883) 1.555 11.154 ( 0.000 -4.664 -0.759) 4.725 11.154 ( 0.000 -4.664 0.759) 4.725 ======================= Grid point 152 (53/60) ======================= q-point: ( 0.25 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( -0.974 12.537 -1.600) 12.677 1.266 ( -0.974 12.537 1.600) 12.677 1.436 ( 0.112 3.851 -0.971) 3.973 1.436 ( 0.112 3.851 0.971) 3.973 1.472 ( -3.219 0.991 -2.910) 4.451 1.472 ( -3.219 0.991 2.910) 4.451 1.628 ( 3.831 0.806 -2.233) 4.507 1.628 ( 3.831 0.806 2.233) 4.507 1.721 ( 1.073 3.797 -2.146) 4.492 1.721 ( 1.073 3.797 2.146) 4.492 1.957 ( -0.318 -2.409 -7.316) 7.709 1.957 ( -0.318 -2.409 7.316) 7.709 2.048 ( -6.069 -0.930 -3.666) 7.151 2.048 ( -6.069 -0.930 3.666) 7.151 2.312 ( 3.939 -0.827 -1.887) 4.446 2.312 ( 3.939 -0.827 1.887) 4.446 2.349 ( 3.968 0.947 -2.640) 4.859 2.349 ( 3.968 0.947 2.640) 4.859 2.700 ( -1.836 -2.760 -5.117) 6.097 2.700 ( -1.836 -2.760 5.117) 6.097 2.749 ( -1.599 -3.394 -3.596) 5.197 2.749 ( -1.599 -3.394 3.596) 5.197 3.058 ( -3.167 -6.531 -4.145) 8.358 3.058 ( -3.167 -6.531 4.145) 8.358 3.283 ( 5.201 1.581 -6.144) 8.203 3.283 ( 5.201 1.581 6.144) 8.203 3.436 ( -2.302 5.838 -7.720) 9.949 3.436 ( -2.302 5.838 7.720) 9.949 3.753 ( 1.691 1.085 -9.385) 9.598 3.753 ( 1.691 1.085 9.385) 9.598 3.932 ( -1.752 -0.363 -6.803) 7.035 3.932 ( -1.752 -0.363 6.803) 7.035 4.387 ( -0.683 1.407 -2.838) 3.240 4.387 ( -0.683 1.407 2.838) 3.240 4.964 ( 1.226 -5.033 -1.821) 5.491 4.964 ( 1.226 -5.033 1.821) 5.491 5.858 ( 0.708 4.678 -0.336) 4.744 5.858 ( 0.708 4.678 0.336) 4.744 6.157 ( -0.419 0.441 -1.496) 1.615 6.157 ( -0.419 0.441 1.496) 1.615 6.231 ( 0.018 5.569 -1.936) 5.896 6.231 ( 0.018 5.569 1.936) 5.896 6.345 ( -0.135 0.247 -1.268) 1.299 6.345 ( -0.135 0.247 1.268) 1.299 6.375 ( -0.663 1.010 -0.894) 1.503 6.375 ( -0.663 1.010 0.894) 1.503 6.478 ( 0.649 -0.262 -0.839) 1.093 6.478 ( 0.649 -0.262 0.839) 1.093 6.540 ( 0.921 1.127 -3.336) 3.640 6.540 ( 0.921 1.127 3.336) 3.640 6.599 ( 0.055 2.990 -1.221) 3.231 6.599 ( 0.055 2.990 1.221) 3.231 6.823 ( 0.066 -0.838 -1.257) 1.512 6.823 ( 0.066 -0.838 1.257) 1.512 6.971 ( -0.485 1.013 -0.071) 1.125 6.971 ( -0.485 1.013 0.071) 1.125 7.270 ( 1.509 -1.533 -3.521) 4.126 7.270 ( 1.509 -1.533 3.521) 4.126 7.355 ( -1.599 -1.303 -2.403) 3.166 7.355 ( -1.599 -1.303 2.403) 3.166 7.445 ( -0.074 -1.475 -0.065) 1.479 7.445 ( -0.074 -1.475 0.065) 1.479 7.715 ( -0.660 -6.799 -0.737) 6.871 7.715 ( -0.660 -6.799 0.737) 6.871 7.949 ( 1.340 0.299 -3.014) 3.312 7.949 ( 1.340 0.299 3.014) 3.312 7.996 ( -0.090 5.759 -0.140) 5.761 7.996 ( -0.090 5.759 0.140) 5.761 8.683 ( -0.375 3.314 -1.305) 3.581 8.683 ( -0.375 3.314 1.305) 3.581 8.903 ( -1.217 -0.075 -0.532) 1.330 8.903 ( -1.217 -0.075 0.532) 1.330 8.999 ( 1.507 5.934 -0.865) 6.183 8.999 ( 1.507 5.934 0.865) 6.183 9.743 ( -1.232 -2.764 -0.912) 3.161 9.743 ( -1.232 -2.764 0.912) 3.161 9.846 ( 0.154 -0.057 -0.710) 0.728 9.846 ( 0.154 -0.057 0.710) 0.728 10.083 ( 0.454 -2.013 -3.342) 3.927 10.083 ( 0.454 -2.013 3.342) 3.927 10.668 ( 1.543 0.898 -0.655) 1.901 10.668 ( 1.543 0.898 0.655) 1.901 11.135 ( -1.606 -4.388 -0.676) 4.721 11.135 ( -1.606 -4.388 0.676) 4.721 ======================= Grid point 154 (54/60) ======================= q-point: (-0.50 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( -0.000 13.556 -0.000) 13.556 1.255 ( 0.000 13.556 0.000) 13.556 1.434 ( -0.000 0.162 0.000) 0.162 1.434 ( 0.000 0.162 0.000) 0.162 1.437 ( -0.000 3.909 -0.000) 3.909 1.437 ( 0.000 3.909 -0.000) 3.909 1.677 ( 0.000 0.816 0.000) 0.816 1.677 ( 0.000 0.816 0.000) 0.816 1.738 ( 0.000 3.273 -0.000) 3.273 1.738 ( -0.000 3.273 0.000) 3.273 1.956 ( -0.000 -3.971 -0.000) 3.971 1.956 ( -0.000 -3.971 0.000) 3.971 1.968 ( 0.000 -1.155 -0.000) 1.155 1.968 ( 0.000 -1.155 0.000) 1.155 2.357 ( 0.000 1.550 0.000) 1.550 2.357 ( 0.000 1.550 0.000) 1.550 2.398 ( -0.000 -1.240 0.000) 1.240 2.398 ( -0.000 -1.240 0.000) 1.240 2.684 ( 0.000 -1.373 -0.000) 1.373 2.684 ( 0.000 -1.373 0.000) 1.373 2.721 ( -0.000 -0.443 -0.000) 0.443 2.721 ( -0.000 -0.443 0.000) 0.443 3.024 ( 0.000 -9.394 -0.000) 9.394 3.024 ( 0.000 -9.394 0.000) 9.394 3.359 ( 0.000 -1.260 -0.000) 1.260 3.359 ( 0.000 -1.260 0.000) 1.260 3.390 ( -0.000 8.427 -0.000) 8.427 3.390 ( -0.000 8.427 0.000) 8.427 3.777 ( 0.000 3.444 0.000) 3.444 3.777 ( 0.000 3.444 0.000) 3.444 3.908 ( 0.000 -2.816 0.000) 2.816 3.908 ( 0.000 -2.816 0.000) 2.816 4.379 ( 0.000 2.016 0.000) 2.016 4.379 ( 0.000 2.016 0.000) 2.016 4.979 ( 0.000 -5.350 0.000) 5.350 4.979 ( 0.000 -5.350 0.000) 5.350 5.867 ( 0.000 4.852 0.000) 4.852 5.867 ( 0.000 4.852 0.000) 4.852 6.152 ( 0.000 -1.020 0.000) 1.020 6.152 ( 0.000 -1.020 0.000) 1.020 6.231 ( 0.000 6.839 0.000) 6.839 6.231 ( 0.000 6.839 0.000) 6.839 6.344 ( 0.000 0.786 0.000) 0.786 6.344 ( 0.000 0.786 0.000) 0.786 6.367 ( 0.000 0.244 -0.000) 0.244 6.367 ( 0.000 0.244 -0.000) 0.244 6.484 ( 0.000 0.328 0.000) 0.328 6.484 ( 0.000 0.328 0.000) 0.328 6.553 ( -0.000 1.438 0.000) 1.438 6.553 ( 0.000 1.438 0.000) 1.438 6.600 ( 0.000 1.689 0.000) 1.689 6.600 ( 0.000 1.689 0.000) 1.689 6.824 ( 0.000 0.167 0.000) 0.167 6.824 ( 0.000 0.167 0.000) 0.167 6.965 ( -0.000 0.489 0.000) 0.489 6.965 ( 0.000 0.489 0.000) 0.489 7.299 ( -0.000 -1.697 0.000) 1.697 7.299 ( 0.000 -1.697 0.000) 1.697 7.324 ( 0.000 -1.010 -0.000) 1.010 7.324 ( 0.000 -1.010 -0.000) 1.010 7.444 ( -0.000 -1.443 0.000) 1.443 7.444 ( 0.000 -1.443 0.000) 1.443 7.708 ( 0.000 -7.264 0.000) 7.264 7.708 ( 0.000 -7.264 0.000) 7.264 7.965 ( 0.000 0.224 0.000) 0.224 7.965 ( 0.000 0.224 0.000) 0.224 7.995 ( 0.000 6.562 -0.000) 6.562 7.995 ( 0.000 6.562 0.000) 6.562 8.679 ( 0.000 3.025 0.000) 3.025 8.679 ( 0.000 3.025 0.000) 3.025 8.890 ( 0.000 -0.862 0.000) 0.862 8.890 ( 0.000 -0.862 0.000) 0.862 9.016 ( 0.000 6.847 0.000) 6.847 9.016 ( 0.000 6.847 0.000) 6.847 9.729 ( -0.000 -2.740 0.000) 2.740 9.729 ( 0.000 -2.740 0.000) 2.740 9.848 ( 0.000 0.006 0.000) 0.006 9.848 ( 0.000 0.006 0.000) 0.006 10.088 ( 0.000 -2.060 0.000) 2.060 10.088 ( 0.000 -2.060 0.000) 2.060 10.688 ( 0.000 0.487 0.000) 0.487 10.688 ( -0.000 0.487 0.000) 0.487 11.115 ( 0.000 -4.082 0.000) 4.082 11.115 ( 0.000 -4.082 0.000) 4.082 ======================= Grid point 160 (55/60) ======================= 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( 0.000 3.283 -3.850) 5.060 1.416 ( 0.000 3.283 3.850) 5.060 1.509 ( 0.000 2.095 -1.619) 2.648 1.509 ( 0.000 2.095 1.619) 2.648 1.562 ( 0.000 3.958 -4.062) 5.672 1.562 ( 0.000 3.958 4.062) 5.672 1.674 ( 0.000 3.328 -0.389) 3.351 1.674 ( 0.000 3.328 0.389) 3.351 1.790 ( 0.000 5.356 -6.419) 8.360 1.790 ( 0.000 5.356 6.419) 8.360 1.929 ( 0.000 0.931 -0.729) 1.183 1.929 ( 0.000 0.931 0.729) 1.183 2.167 ( 0.000 2.378 -4.535) 5.121 2.167 ( 0.000 2.378 4.535) 5.121 2.207 ( 0.000 -3.242 -2.436) 4.055 2.207 ( 0.000 -3.242 2.436) 4.055 2.316 ( 0.000 2.395 -5.168) 5.696 2.316 ( 0.000 2.395 5.168) 5.696 2.587 ( 0.000 -6.247 -3.389) 7.107 2.587 ( 0.000 -6.247 3.389) 7.107 2.716 ( 0.000 -3.427 -0.943) 3.555 2.716 ( 0.000 -3.427 0.943) 3.555 3.012 ( 0.000 -4.615 -7.552) 8.850 3.012 ( 0.000 -4.615 7.552) 8.850 3.277 ( 0.000 4.754 -4.100) 6.278 3.277 ( 0.000 4.754 4.100) 6.278 3.545 ( 0.000 1.103 -10.078) 10.138 3.545 ( 0.000 1.103 10.078) 10.138 3.728 ( 0.000 0.986 -15.460) 15.491 3.728 ( 0.000 0.986 15.460) 15.491 3.965 ( 0.000 -0.217 -2.946) 2.954 3.965 ( 0.000 -0.217 2.946) 2.954 4.427 ( 0.000 2.645 -2.699) 3.779 4.427 ( 0.000 2.645 2.699) 3.779 4.840 ( 0.000 -6.324 -0.391) 6.337 4.840 ( 0.000 -6.324 0.391) 6.337 5.942 ( 0.000 4.834 -0.158) 4.837 5.942 ( 0.000 4.834 0.158) 4.837 6.147 ( 0.000 -1.821 -1.702) 2.493 6.147 ( 0.000 -1.821 1.702) 2.493 6.330 ( 0.000 1.236 -2.249) 2.566 6.330 ( 0.000 1.236 2.249) 2.566 6.350 ( 0.000 0.025 -0.045) 0.051 6.350 ( 0.000 0.025 0.045) 0.051 6.446 ( 0.000 6.746 -1.116) 6.837 6.446 ( 0.000 6.746 1.116) 6.837 6.485 ( 0.000 2.973 -1.560) 3.357 6.485 ( 0.000 2.973 1.560) 3.357 6.574 ( 0.000 3.252 -3.964) 5.127 6.574 ( 0.000 3.252 3.964) 5.127 6.670 ( 0.000 3.653 -0.749) 3.729 6.670 ( 0.000 3.653 0.749) 3.729 6.786 ( 0.000 -2.041 -0.719) 2.164 6.786 ( 0.000 -2.041 0.719) 2.164 7.003 ( 0.000 1.081 -0.353) 1.137 7.003 ( 0.000 1.081 0.353) 1.137 7.228 ( 0.000 -0.975 -2.566) 2.745 7.228 ( 0.000 -0.975 2.566) 2.745 7.339 ( 0.000 -1.778 -1.233) 2.164 7.339 ( 0.000 -1.778 1.233) 2.164 7.410 ( 0.000 -2.094 -0.243) 2.108 7.410 ( 0.000 -2.094 0.243) 2.108 7.601 ( 0.000 -6.412 -0.718) 6.452 7.601 ( 0.000 -6.412 0.718) 6.452 7.930 ( 0.000 0.575 -3.623) 3.669 7.930 ( 0.000 0.575 3.623) 3.669 8.098 ( 0.000 4.201 -0.197) 4.206 8.098 ( 0.000 4.201 0.197) 4.206 8.751 ( 0.000 2.669 -0.741) 2.770 8.751 ( 0.000 2.669 0.741) 2.770 8.950 ( 0.000 1.953 -1.541) 2.488 8.950 ( 0.000 1.953 1.541) 2.488 9.093 ( 0.000 6.973 -1.087) 7.057 9.093 ( 0.000 6.973 1.087) 7.057 9.687 ( 0.000 -4.562 -1.482) 4.796 9.687 ( 0.000 -4.562 1.482) 4.796 9.847 ( 0.000 0.633 -0.012) 0.633 9.847 ( 0.000 0.633 0.012) 0.633 10.026 ( 0.000 -3.391 -4.453) 5.597 10.026 ( 0.000 -3.391 4.453) 5.597 10.692 ( 0.000 3.288 -1.089) 3.464 10.692 ( 0.000 3.288 1.089) 3.464 11.038 ( 0.000 -7.222 -1.486) 7.374 11.038 ( 0.000 -7.222 1.486) 7.374 ======================= Grid point 162 (56/60) ======================= q-point: ( 0.25 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( 0.616 3.401 -1.874) 3.932 1.423 ( 0.616 3.401 1.874) 3.932 1.483 ( -2.655 0.823 -3.281) 4.301 1.483 ( -2.655 0.823 3.281) 4.301 1.552 ( -0.342 6.534 -2.323) 6.943 1.552 ( -0.342 6.534 2.323) 6.943 1.683 ( 1.057 2.380 -1.539) 3.025 1.683 ( 1.057 2.380 1.539) 3.025 1.799 ( 1.056 3.197 -7.233) 7.979 1.799 ( 1.056 3.197 7.233) 7.979 1.915 ( -1.946 -0.794 -6.671) 6.994 1.915 ( -1.946 -0.794 6.671) 6.994 2.036 ( -6.771 1.992 -1.564) 7.229 2.036 ( -6.771 1.992 1.564) 7.229 2.298 ( 4.983 -0.861 -1.648) 5.318 2.298 ( 4.983 -0.861 1.648) 5.318 2.381 ( 3.747 2.728 -3.657) 5.904 2.381 ( 3.747 2.728 3.657) 5.904 2.604 ( 2.325 -5.123 -3.569) 6.663 2.604 ( 2.325 -5.123 3.569) 6.663 2.710 ( -0.511 -2.576 -1.321) 2.940 2.710 ( -0.511 -2.576 1.321) 2.940 2.942 ( -6.103 -5.578 -5.708) 10.047 2.942 ( -6.103 -5.578 5.708) 10.047 3.325 ( 3.782 3.626 -4.827) 7.124 3.325 ( 3.782 3.626 4.827) 7.124 3.536 ( -1.050 3.097 -4.883) 5.877 3.536 ( -1.050 3.097 4.883) 5.877 3.755 ( 2.931 -0.139 -8.322) 8.825 3.755 ( 2.931 -0.139 8.322) 8.825 3.926 ( -3.814 -0.616 -3.431) 5.167 3.926 ( -3.814 -0.616 3.431) 5.167 4.434 ( 0.575 3.643 -2.591) 4.507 4.434 ( 0.575 3.643 2.591) 4.507 4.844 ( 0.318 -7.232 -1.173) 7.333 4.844 ( 0.318 -7.232 1.173) 7.333 5.952 ( 0.837 4.825 -0.264) 4.904 5.952 ( 0.837 4.825 0.264) 4.904 6.138 ( -0.802 -1.657 -1.330) 2.271 6.138 ( -0.802 -1.657 1.330) 2.271 6.318 ( -0.815 0.923 -0.958) 1.560 6.318 ( -0.815 0.923 0.958) 1.560 6.356 ( 0.376 -0.427 -1.046) 1.190 6.356 ( 0.376 -0.427 1.046) 1.190 6.449 ( 0.190 8.262 -1.253) 8.359 6.449 ( 0.190 8.262 1.253) 8.359 6.494 ( 0.669 2.178 -0.688) 2.380 6.494 ( 0.669 2.178 0.688) 2.380 6.576 ( 0.398 2.688 -3.284) 4.262 6.576 ( 0.398 2.688 3.284) 4.262 6.658 ( -0.939 2.909 -0.696) 3.135 6.658 ( -0.939 2.909 0.696) 3.135 6.810 ( 1.931 -0.389 -0.303) 1.993 6.810 ( 1.931 -0.389 0.303) 1.993 6.987 ( -1.449 0.403 -0.362) 1.547 6.987 ( -1.449 0.403 0.362) 1.547 7.242 ( 1.375 -1.168 -2.305) 2.927 7.242 ( 1.375 -1.168 2.305) 2.927 7.325 ( -1.399 -1.698 -1.462) 2.641 7.325 ( -1.399 -1.698 1.462) 2.641 7.413 ( 0.229 -1.690 -0.177) 1.714 7.413 ( 0.229 -1.690 0.177) 1.714 7.588 ( -1.019 -6.442 -0.815) 6.573 7.588 ( -1.019 -6.442 0.815) 6.573 7.956 ( 2.145 1.063 -2.646) 3.568 7.956 ( 2.145 1.063 2.646) 3.568 8.094 ( -0.394 3.656 -0.182) 3.682 8.094 ( -0.394 3.656 0.182) 3.682 8.749 ( -0.135 3.247 -0.599) 3.304 8.749 ( -0.135 3.247 0.599) 3.304 8.909 ( -2.869 0.596 -0.822) 3.044 8.909 ( -2.869 0.596 0.822) 3.044 9.138 ( 3.176 8.320 -0.568) 8.924 9.138 ( 3.176 8.320 0.568) 8.924 9.669 ( -1.454 -4.962 -1.022) 5.271 9.669 ( -1.454 -4.962 1.022) 5.271 9.851 ( 0.335 0.812 -0.115) 0.886 9.851 ( 0.335 0.812 0.115) 0.886 10.029 ( 0.278 -3.583 -3.104) 4.749 10.029 ( 0.278 -3.583 3.104) 4.749 10.702 ( 0.830 2.827 -0.712) 3.031 10.702 ( 0.830 2.827 0.712) 3.031 11.026 ( -1.051 -6.842 -1.139) 7.015 11.026 ( -1.051 -6.842 1.139) 7.015 ======================= Grid point 164 (57/60) ======================= q-point: (-0.50 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 0.000 3.392 0.000) 3.392 1.436 ( -0.000 3.392 0.000) 3.392 1.443 ( -0.000 0.883 -0.000) 0.883 1.443 ( 0.000 0.883 -0.000) 0.883 1.551 ( -0.000 8.071 0.000) 8.071 1.551 ( 0.000 8.071 0.000) 8.071 1.701 ( 0.000 1.323 0.000) 1.323 1.701 ( 0.000 1.323 0.000) 1.323 1.834 ( 0.000 2.373 -0.000) 2.373 1.834 ( -0.000 2.373 0.000) 2.373 1.854 ( -0.000 -6.072 -0.000) 6.072 1.854 ( 0.000 -6.072 0.000) 6.072 1.975 ( 0.000 6.318 0.000) 6.318 1.975 ( 0.000 6.318 0.000) 6.318 2.365 ( -0.000 -2.260 0.000) 2.260 2.365 ( 0.000 -2.260 0.000) 2.260 2.402 ( 0.000 3.286 0.000) 3.286 2.402 ( 0.000 3.286 0.000) 3.286 2.655 ( 0.000 -1.093 0.000) 1.093 2.655 ( 0.000 -1.093 0.000) 1.093 2.703 ( 0.000 -1.931 -0.000) 1.931 2.703 ( 0.000 -1.931 0.000) 1.931 2.853 ( -0.000 -8.595 -0.000) 8.595 2.853 ( 0.000 -8.595 0.000) 8.595 3.372 ( 0.000 2.821 0.000) 2.821 3.372 ( 0.000 2.821 0.000) 2.821 3.518 ( 0.000 4.623 -0.000) 4.623 3.518 ( 0.000 4.623 0.000) 4.623 3.827 ( -0.000 1.499 0.000) 1.499 3.827 ( 0.000 1.499 0.000) 1.499 3.844 ( -0.000 -3.267 -0.000) 3.267 3.844 ( 0.000 -3.267 -0.000) 3.267 4.441 ( 0.000 4.609 0.000) 4.609 4.441 ( 0.000 4.609 0.000) 4.609 4.848 ( 0.000 -8.131 0.000) 8.131 4.848 ( 0.000 -8.131 0.000) 8.131 5.963 ( -0.000 4.857 0.000) 4.857 5.963 ( 0.000 4.857 0.000) 4.857 6.128 ( 0.000 -1.541 0.000) 1.541 6.128 ( 0.000 -1.541 0.000) 1.541 6.309 ( 0.000 0.730 0.000) 0.730 6.309 ( 0.000 0.730 0.000) 0.730 6.360 ( 0.000 -1.056 0.000) 1.056 6.360 ( 0.000 -1.056 0.000) 1.056 6.451 ( -0.000 9.667 0.000) 9.667 6.451 ( 0.000 9.667 0.000) 9.667 6.501 ( 0.000 1.626 0.000) 1.626 6.501 ( 0.000 1.626 0.000) 1.626 6.584 ( 0.000 1.945 0.000) 1.945 6.584 ( 0.000 1.945 0.000) 1.945 6.646 ( 0.000 2.703 0.000) 2.703 6.646 ( 0.000 2.703 0.000) 2.703 6.834 ( 0.000 1.137 0.000) 1.137 6.834 ( 0.000 1.137 0.000) 1.137 6.967 ( 0.000 -0.569 0.000) 0.569 6.967 ( 0.000 -0.569 0.000) 0.569 7.267 ( -0.000 -1.412 0.000) 1.412 7.267 ( 0.000 -1.412 0.000) 1.412 7.299 ( -0.000 -1.587 -0.000) 1.587 7.299 ( 0.000 -1.587 -0.000) 1.587 7.416 ( -0.000 -1.213 0.000) 1.213 7.416 ( 0.000 -1.213 0.000) 1.213 7.576 ( -0.000 -6.576 0.000) 6.576 7.576 ( 0.000 -6.576 0.000) 6.576 7.982 ( -0.000 1.892 0.000) 1.892 7.982 ( 0.000 1.892 0.000) 1.892 8.088 ( -0.000 2.819 0.000) 2.819 8.088 ( 0.000 2.819 0.000) 2.819 8.748 ( 0.000 3.999 0.000) 3.999 8.748 ( 0.000 3.999 0.000) 3.999 8.877 ( -0.000 -0.709 0.000) 0.709 8.877 ( 0.000 -0.709 0.000) 0.709 9.174 ( 0.000 9.554 0.000) 9.554 9.174 ( 0.000 9.554 0.000) 9.554 9.651 ( -0.000 -5.484 0.000) 5.484 9.651 ( 0.000 -5.484 0.000) 5.484 9.855 ( 0.000 0.977 0.000) 0.977 9.855 ( 0.000 0.977 0.000) 0.977 10.033 ( 0.000 -3.759 0.000) 3.759 10.033 ( 0.000 -3.759 0.000) 3.759 10.712 ( 0.000 2.332 0.000) 2.332 10.712 ( 0.000 2.332 0.000) 2.332 11.013 ( 0.000 -6.427 0.000) 6.427 11.013 ( 0.000 -6.427 0.000) 6.427 ======================= Grid point 170 (58/60) ======================= 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( 0.000 2.813 -3.569) 4.544 1.468 ( 0.000 2.813 3.569) 4.544 1.512 ( 0.000 -1.296 -2.492) 2.809 1.512 ( 0.000 -1.296 2.492) 2.809 1.625 ( 0.000 1.715 -0.376) 1.755 1.625 ( 0.000 1.715 0.376) 1.755 1.654 ( 0.000 -2.543 -1.761) 3.093 1.654 ( 0.000 -2.543 1.761) 3.093 1.857 ( 0.000 3.127 -1.282) 3.380 1.857 ( 0.000 3.127 1.282) 3.380 1.977 ( 0.000 -0.397 -0.986) 1.063 1.977 ( 0.000 -0.397 0.986) 1.063 2.183 ( 0.000 1.023 -0.055) 1.025 2.183 ( 0.000 1.023 0.055) 1.025 2.212 ( 0.000 1.746 -1.415) 2.247 2.212 ( 0.000 1.746 1.415) 2.247 2.376 ( 0.000 3.290 -5.831) 6.695 2.376 ( 0.000 3.290 5.831) 6.695 2.527 ( 0.000 0.253 -4.991) 4.997 2.527 ( 0.000 0.253 4.991) 4.997 2.621 ( 0.000 -6.015 -0.022) 6.015 2.621 ( 0.000 -6.015 0.022) 6.015 2.956 ( 0.000 -1.345 -2.346) 2.705 2.956 ( 0.000 -1.345 2.346) 2.705 3.374 ( 0.000 5.073 -8.631) 10.011 3.374 ( 0.000 5.073 8.631) 10.011 3.499 ( 0.000 -4.360 -12.375) 13.121 3.499 ( 0.000 -4.360 12.375) 13.121 3.779 ( 0.000 2.893 -4.656) 5.482 3.779 ( 0.000 2.893 4.656) 5.482 3.940 ( 0.000 -1.845 -0.314) 1.871 3.940 ( 0.000 -1.845 0.314) 1.871 4.483 ( 0.000 2.490 -1.701) 3.016 4.483 ( 0.000 2.490 1.701) 3.016 4.738 ( 0.000 -3.692 -0.699) 3.758 4.738 ( 0.000 -3.692 0.699) 3.758 6.018 ( 0.000 2.799 -0.311) 2.817 6.018 ( 0.000 2.799 0.311) 2.817 6.112 ( 0.000 -1.632 -1.057) 1.945 6.112 ( 0.000 -1.632 1.057) 1.945 6.331 ( 0.000 -0.349 -1.354) 1.398 6.331 ( 0.000 -0.349 1.354) 1.398 6.340 ( 0.000 -0.290 -0.935) 0.979 6.340 ( 0.000 -0.290 0.935) 0.979 6.525 ( 0.000 1.978 -0.511) 2.043 6.525 ( 0.000 1.978 0.511) 2.043 6.546 ( 0.000 1.649 -0.205) 1.661 6.546 ( 0.000 1.649 0.205) 1.661 6.656 ( 0.000 3.852 -1.079) 4.000 6.656 ( 0.000 3.852 1.079) 4.000 6.727 ( 0.000 2.067 -0.607) 2.154 6.727 ( 0.000 2.067 0.607) 2.154 6.750 ( 0.000 -1.550 -0.332) 1.585 6.750 ( 0.000 -1.550 0.332) 1.585 7.014 ( 0.000 0.192 -0.393) 0.438 7.014 ( 0.000 0.192 0.393) 0.438 7.222 ( 0.000 0.126 -0.777) 0.787 7.222 ( 0.000 0.126 0.777) 0.787 7.314 ( 0.000 -0.710 -0.218) 0.743 7.314 ( 0.000 -0.710 0.218) 0.743 7.379 ( 0.000 -0.970 -0.308) 1.018 7.379 ( 0.000 -0.970 0.308) 1.017 7.505 ( 0.000 -3.173 -0.500) 3.212 7.505 ( 0.000 -3.173 0.500) 3.212 7.950 ( 0.000 1.027 -1.570) 1.877 7.950 ( 0.000 1.027 1.570) 1.877 8.143 ( 0.000 0.871 -0.177) 0.889 8.143 ( 0.000 0.871 0.177) 0.889 8.782 ( 0.000 0.742 -0.645) 0.983 8.782 ( 0.000 0.742 0.645) 0.983 8.984 ( 0.000 1.193 -0.817) 1.446 8.984 ( 0.000 1.193 0.817) 1.446 9.206 ( 0.000 3.987 -0.063) 3.987 9.206 ( 0.000 3.987 0.063) 3.987 9.607 ( 0.000 -3.000 -0.839) 3.115 9.607 ( 0.000 -3.000 0.839) 3.115 9.870 ( 0.000 1.560 -0.980) 1.842 9.870 ( 0.000 1.560 0.980) 1.842 9.962 ( 0.000 -2.847 -2.669) 3.902 9.962 ( 0.000 -2.847 2.669) 3.902 10.776 ( 0.000 5.606 -1.497) 5.803 10.776 ( 0.000 5.606 1.497) 5.803 10.899 ( 0.000 -7.257 -1.760) 7.467 10.899 ( 0.000 -7.257 1.760) 7.467 ======================= Grid point 172 (59/60) ======================= q-point: ( 0.25 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 0.058 2.023 -2.819) 3.470 1.469 ( 0.058 2.023 2.819) 3.470 1.490 ( -1.836 -0.062 -3.144) 3.641 1.490 ( -1.836 -0.062 3.144) 3.641 1.633 ( 0.625 1.888 -0.729) 2.118 1.633 ( 0.625 1.888 0.729) 2.118 1.666 ( 1.228 -2.464 -2.805) 3.930 1.666 ( 1.228 -2.464 2.805) 3.930 1.816 ( -2.993 0.565 -3.486) 4.630 1.816 ( -2.993 0.565 3.486) 4.630 1.899 ( -6.307 -1.217 -2.727) 6.979 1.899 ( -6.307 -1.217 2.727) 6.979 2.169 ( 0.204 7.965 -1.212) 8.060 2.169 ( 0.204 7.965 1.212) 8.060 2.272 ( 3.423 -2.250 -0.293) 4.107 2.272 ( 3.423 -2.250 0.293) 4.107 2.448 ( 4.727 3.818 -5.270) 8.043 2.448 ( 4.727 3.818 5.270) 8.043 2.544 ( 2.955 -0.997 -7.489) 8.112 2.544 ( 2.955 -0.997 7.489) 8.112 2.628 ( 0.649 -5.379 -1.996) 5.774 2.628 ( 0.649 -5.379 1.996) 5.774 2.870 ( -7.935 -1.879 -2.099) 8.420 2.870 ( -7.935 -1.879 2.099) 8.420 3.410 ( 3.095 4.702 -6.750) 8.789 3.410 ( 3.095 4.702 6.750) 8.789 3.526 ( 1.786 -3.188 -9.259) 9.954 3.526 ( 1.786 -3.188 9.259) 9.954 3.777 ( 0.482 1.865 -2.978) 3.547 3.777 ( 0.482 1.865 2.978) 3.547 3.904 ( -3.511 -1.404 -2.290) 4.421 3.904 ( -3.511 -1.404 2.290) 4.421 4.512 ( 2.633 3.842 -1.801) 4.994 4.512 ( 2.633 3.842 1.801) 4.994 4.718 ( -1.841 -5.167 -1.086) 5.591 4.718 ( -1.841 -5.167 1.086) 5.591 6.028 ( 0.923 2.944 -0.347) 3.105 6.028 ( 0.923 2.944 0.347) 3.105 6.104 ( -0.735 -1.738 -0.893) 2.087 6.104 ( -0.735 -1.738 0.893) 2.087 6.324 ( -0.513 0.217 -1.169) 1.295 6.324 ( -0.513 0.217 1.169) 1.295 6.338 ( -0.196 -0.843 -1.244) 1.515 6.338 ( -0.196 -0.843 1.244) 1.515 6.532 ( 0.449 1.913 -0.313) 1.990 6.532 ( 0.449 1.913 0.313) 1.990 6.550 ( 0.312 1.126 -0.274) 1.200 6.550 ( 0.312 1.126 0.274) 1.200 6.654 ( -0.196 4.268 -0.664) 4.324 6.654 ( -0.196 4.268 0.664) 4.324 6.693 ( -1.209 0.438 -0.610) 1.423 6.693 ( -1.209 0.438 0.610) 1.423 6.814 ( 4.134 0.705 -0.254) 4.201 6.814 ( 4.134 0.705 0.254) 4.201 6.984 ( -2.813 -0.402 -0.350) 2.863 6.984 ( -2.813 -0.402 0.350) 2.863 7.231 ( 0.990 -0.079 -0.736) 1.236 7.231 ( 0.990 -0.079 0.736) 1.236 7.299 ( -1.498 -0.872 -0.416) 1.783 7.299 ( -1.498 -0.872 0.416) 1.783 7.394 ( 1.378 -0.237 -0.278) 1.425 7.394 ( 1.378 -0.237 0.278) 1.425 7.490 ( -1.347 -3.384 -0.465) 3.672 7.490 ( -1.347 -3.384 0.465) 3.672 7.985 ( 3.245 1.472 -1.317) 3.799 7.985 ( 3.245 1.472 1.317) 3.799 8.127 ( -1.702 0.290 -0.367) 1.765 8.127 ( -1.702 0.290 0.367) 1.765 8.792 ( 1.053 1.136 -0.595) 1.659 8.792 ( 1.053 1.136 0.595) 1.659 8.921 ( -4.682 0.535 -0.601) 4.750 8.921 ( -4.682 0.535 0.601) 4.750 9.281 ( 5.819 5.610 -0.306) 8.088 9.281 ( 5.819 5.610 0.306) 8.088 9.573 ( -3.194 -4.233 -0.692) 5.348 9.573 ( -3.194 -4.233 0.692) 5.348 9.880 ( 0.810 2.058 -0.880) 2.380 9.880 ( 0.810 2.058 0.880) 2.380 9.959 ( -0.222 -3.357 -2.064) 3.947 9.959 ( -0.222 -3.357 2.064) 3.947 10.777 ( 0.158 5.230 -1.043) 5.336 10.777 ( 0.158 5.230 1.043) 5.336 10.894 ( -0.452 -6.900 -1.279) 7.033 10.894 ( -0.452 -6.900 1.279) 7.033 ======================= Grid point 174 (60/60) ======================= q-point: (-0.50 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 5.98e-04 5.98e-04 5.98e-04 5.98e-04 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 8.27e-07 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( -0.000 1.312 0.000) 1.312 1.467 ( 0.000 1.312 0.000) 1.312 1.470 ( 0.000 1.040 -0.000) 1.040 1.470 ( 0.000 1.040 -0.000) 1.040 1.642 ( 0.000 1.842 0.000) 1.842 1.642 ( 0.000 1.842 0.000) 1.842 1.685 ( -0.000 -3.226 0.000) 3.226 1.685 ( 0.000 -3.226 0.000) 3.226 1.791 ( 0.000 0.225 -0.000) 0.225 1.791 ( 0.000 0.225 0.000) 0.225 1.812 ( -0.000 -1.601 -0.000) 1.601 1.812 ( 0.000 -1.601 0.000) 1.601 2.175 ( 0.000 10.332 0.000) 10.332 2.175 ( 0.000 10.332 0.000) 10.332 2.307 ( -0.000 -4.314 0.000) 4.314 2.307 ( 0.000 -4.314 0.000) 4.314 2.485 ( 0.000 5.885 0.000) 5.885 2.485 ( 0.000 5.885 0.000) 5.885 2.620 ( -0.000 -7.243 0.000) 7.243 2.620 ( 0.000 -7.243 0.000) 7.243 2.663 ( -0.000 2.026 -0.000) 2.026 2.663 ( 0.000 2.026 0.000) 2.026 2.724 ( -0.000 -4.608 0.000) 4.608 2.724 ( 0.000 -4.608 -0.000) 4.608 3.453 ( -0.000 5.234 0.000) 5.234 3.453 ( 0.000 5.234 0.000) 5.234 3.538 ( 0.000 -2.629 -0.000) 2.629 3.538 ( 0.000 -2.629 0.000) 2.629 3.814 ( -0.000 0.325 0.000) 0.325 3.814 ( 0.000 0.325 0.000) 0.325 3.832 ( -0.000 -0.785 0.000) 0.785 3.832 ( 0.000 -0.785 0.000) 0.785 4.549 ( 0.000 6.797 0.000) 6.797 4.549 ( 0.000 6.797 0.000) 6.797 4.691 ( 0.000 -8.226 0.000) 8.226 4.691 ( 0.000 -8.226 0.000) 8.226 6.041 ( -0.000 3.462 0.000) 3.462 6.041 ( 0.000 3.462 0.000) 3.462 6.093 ( 0.000 -2.208 0.000) 2.208 6.093 ( 0.000 -2.208 0.000) 2.208 6.318 ( 0.000 0.605 0.000) 0.605 6.318 ( 0.000 0.605 0.000) 0.605 6.336 ( 0.000 -1.242 0.000) 1.242 6.336 ( 0.000 -1.242 0.000) 1.242 6.537 ( -0.000 1.819 0.000) 1.819 6.537 ( 0.000 1.819 0.000) 1.819 6.554 ( 0.000 0.673 0.000) 0.673 6.554 ( 0.000 0.673 0.000) 0.673 6.652 ( 0.000 4.310 -0.000) 4.310 6.652 ( 0.000 4.310 0.000) 4.310 6.683 ( 0.000 0.745 0.000) 0.745 6.683 ( 0.000 0.745 0.000) 0.745 6.874 ( -0.000 3.163 0.000) 3.163 6.874 ( 0.000 3.163 0.000) 3.163 6.936 ( -0.000 -2.762 0.000) 2.762 6.936 ( 0.000 -2.762 0.000) 2.762 7.254 ( -0.000 0.096 0.000) 0.096 7.254 ( 0.000 0.096 0.000) 0.096 7.269 ( -0.000 -1.377 -0.000) 1.377 7.269 ( 0.000 -1.377 0.000) 1.377 7.414 ( -0.000 1.339 0.000) 1.339 7.414 ( 0.000 1.339 0.000) 1.339 7.470 ( -0.000 -4.521 0.000) 4.521 7.470 ( 0.000 -4.521 0.000) 4.521 8.036 ( -0.000 3.565 0.000) 3.565 8.036 ( 0.000 3.565 0.000) 3.565 8.094 ( -0.000 -1.922 0.000) 1.922 8.094 ( 0.000 -1.922 0.000) 1.922 8.816 ( -0.000 3.012 0.000) 3.012 8.816 ( 0.000 3.012 0.000) 3.012 8.858 ( -0.000 -1.498 0.000) 1.498 8.858 ( 0.000 -1.498 0.000) 1.498 9.357 ( 0.000 9.636 0.000) 9.636 9.357 ( 0.000 9.636 0.000) 9.636 9.524 ( 0.000 -7.971 0.000) 7.971 9.524 ( 0.000 -7.971 0.000) 7.971 9.890 ( 0.000 2.773 0.000) 2.773 9.890 ( 0.000 2.773 0.000) 2.773 9.956 ( 0.000 -4.085 0.000) 4.085 9.956 ( 0.000 -4.085 0.000) 4.085 10.779 ( 0.000 4.831 0.000) 4.831 10.779 ( 0.000 4.831 0.000) 4.831 10.888 ( 0.000 -6.520 0.000) 6.520 10.888 ( 0.000 -6.520 0.000) 6.520 =================== 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 3/18816 10.0 905.427 1013.269 895.791 0.000 0.000 -0.000 3/18816 20.0 142.586 192.552 165.079 0.000 0.000 -0.000 3/18816 30.0 62.425 85.356 72.375 0.000 0.000 -0.000 3/18816 40.0 38.001 51.729 44.058 0.000 0.000 -0.000 3/18816 50.0 26.624 36.091 30.961 0.000 0.000 -0.000 3/18816 60.0 20.121 27.199 23.476 0.000 0.000 -0.000 3/18816 70.0 15.974 21.553 18.683 0.000 0.000 -0.000 3/18816 80.0 13.144 17.712 15.395 0.000 0.000 -0.000 3/18816 90.0 11.115 14.967 13.028 0.000 0.000 -0.000 3/18816 100.0 9.605 12.928 11.260 0.000 0.000 -0.000 3/18816 110.0 8.446 11.365 9.899 0.000 0.000 -0.000 3/18816 120.0 7.532 10.134 8.824 0.000 0.000 -0.000 3/18816 130.0 6.795 9.144 7.957 0.000 0.000 -0.000 3/18816 140.0 6.190 8.331 7.244 0.000 0.000 -0.000 3/18816 150.0 5.685 7.652 6.649 0.000 0.000 -0.000 3/18816 160.0 5.258 7.078 6.145 0.000 0.000 -0.000 3/18816 170.0 4.891 6.586 5.714 0.000 0.000 -0.000 3/18816 180.0 4.573 6.159 5.340 0.000 0.000 -0.000 3/18816 190.0 4.295 5.786 5.013 0.000 0.000 -0.000 3/18816 200.0 4.050 5.457 4.724 0.000 0.000 -0.000 3/18816 210.0 3.832 5.164 4.468 0.000 0.000 -0.000 3/18816 220.0 3.637 4.902 4.239 0.000 0.000 -0.000 3/18816 230.0 3.461 4.666 4.033 0.000 0.000 -0.000 3/18816 240.0 3.302 4.452 3.846 0.000 0.000 -0.000 3/18816 250.0 3.157 4.258 3.676 0.000 0.000 -0.000 3/18816 260.0 3.025 4.080 3.521 0.000 0.000 -0.000 3/18816 270.0 2.904 3.917 3.379 0.000 0.000 -0.000 3/18816 280.0 2.792 3.767 3.249 0.000 0.000 -0.000 3/18816 290.0 2.689 3.628 3.128 0.000 0.000 -0.000 3/18816 300.0 2.593 3.499 3.016 0.000 0.000 -0.000 3/18816 310.0 2.504 3.379 2.912 0.000 0.000 -0.000 3/18816 320.0 2.421 3.268 2.815 0.000 0.000 -0.000 3/18816 330.0 2.343 3.163 2.724 0.000 0.000 -0.000 3/18816 340.0 2.271 3.066 2.640 0.000 0.000 -0.000 3/18816 350.0 2.203 2.974 2.560 0.000 0.000 -0.000 3/18816 360.0 2.139 2.888 2.485 0.000 0.000 -0.000 3/18816 370.0 2.078 2.806 2.415 0.000 0.000 -0.000 3/18816 380.0 2.021 2.730 2.348 0.000 0.000 -0.000 3/18816 390.0 1.967 2.657 2.285 0.000 0.000 -0.000 3/18816 400.0 1.916 2.588 2.226 0.000 0.000 -0.000 3/18816 410.0 1.868 2.523 2.169 0.000 0.000 -0.000 3/18816 420.0 1.822 2.461 2.116 0.000 0.000 -0.000 3/18816 430.0 1.778 2.402 2.065 0.000 0.000 -0.000 3/18816 440.0 1.736 2.346 2.016 0.000 0.000 -0.000 3/18816 450.0 1.696 2.292 1.970 0.000 0.000 -0.000 3/18816 460.0 1.658 2.241 1.926 0.000 0.000 -0.000 3/18816 470.0 1.622 2.192 1.884 0.000 0.000 -0.000 3/18816 480.0 1.587 2.145 1.843 0.000 0.000 -0.000 3/18816 490.0 1.554 2.100 1.805 0.000 0.000 -0.000 3/18816 500.0 1.522 2.057 1.767 0.000 0.000 -0.000 3/18816 510.0 1.492 2.016 1.732 0.000 0.000 -0.000 3/18816 520.0 1.462 1.977 1.698 0.000 0.000 -0.000 3/18816 530.0 1.434 1.939 1.665 0.000 0.000 -0.000 3/18816 540.0 1.407 1.902 1.633 0.000 0.000 -0.000 3/18816 550.0 1.381 1.867 1.603 0.000 0.000 -0.000 3/18816 560.0 1.356 1.833 1.574 0.000 0.000 -0.000 3/18816 570.0 1.332 1.800 1.546 0.000 0.000 -0.000 3/18816 580.0 1.308 1.769 1.519 0.000 0.000 -0.000 3/18816 590.0 1.286 1.738 1.492 0.000 0.000 -0.000 3/18816 600.0 1.264 1.709 1.467 0.000 0.000 -0.000 3/18816 610.0 1.243 1.680 1.442 0.000 0.000 -0.000 3/18816 620.0 1.223 1.653 1.419 0.000 0.000 -0.000 3/18816 630.0 1.203 1.626 1.396 0.000 0.000 -0.000 3/18816 640.0 1.184 1.601 1.374 0.000 0.000 -0.000 3/18816 650.0 1.165 1.576 1.352 0.000 0.000 -0.000 3/18816 660.0 1.147 1.551 1.331 0.000 0.000 -0.000 3/18816 670.0 1.130 1.528 1.311 0.000 0.000 -0.000 3/18816 680.0 1.113 1.505 1.292 0.000 0.000 -0.000 3/18816 690.0 1.097 1.483 1.273 0.000 0.000 -0.000 3/18816 700.0 1.081 1.462 1.254 0.000 0.000 -0.000 3/18816 710.0 1.066 1.441 1.236 0.000 0.000 -0.000 3/18816 720.0 1.051 1.421 1.219 0.000 0.000 -0.000 3/18816 730.0 1.036 1.401 1.202 0.000 0.000 -0.000 3/18816 740.0 1.022 1.382 1.186 0.000 0.000 -0.000 3/18816 750.0 1.008 1.363 1.170 0.000 0.000 -0.000 3/18816 760.0 0.995 1.345 1.154 0.000 0.000 -0.000 3/18816 770.0 0.982 1.328 1.139 0.000 0.000 -0.000 3/18816 780.0 0.969 1.311 1.124 0.000 0.000 -0.000 3/18816 790.0 0.957 1.294 1.110 0.000 0.000 -0.000 3/18816 800.0 0.945 1.278 1.096 0.000 0.000 -0.000 3/18816 810.0 0.933 1.262 1.082 0.000 0.000 -0.000 3/18816 820.0 0.921 1.246 1.069 0.000 0.000 -0.000 3/18816 830.0 0.910 1.231 1.056 0.000 0.000 -0.000 3/18816 840.0 0.899 1.216 1.043 0.000 0.000 -0.000 3/18816 850.0 0.889 1.202 1.031 0.000 0.000 -0.000 3/18816 860.0 0.878 1.188 1.019 0.000 0.000 -0.000 3/18816 870.0 0.868 1.174 1.007 0.000 0.000 -0.000 3/18816 880.0 0.858 1.161 0.995 0.000 0.000 -0.000 3/18816 890.0 0.848 1.148 0.984 0.000 0.000 -0.000 3/18816 900.0 0.839 1.135 0.973 0.000 0.000 -0.000 3/18816 910.0 0.830 1.122 0.962 0.000 0.000 -0.000 3/18816 920.0 0.820 1.110 0.952 0.000 0.000 -0.000 3/18816 930.0 0.812 1.098 0.942 0.000 0.000 -0.000 3/18816 940.0 0.803 1.086 0.931 0.000 0.000 -0.000 3/18816 950.0 0.794 1.075 0.922 0.000 0.000 -0.000 3/18816 960.0 0.786 1.063 0.912 0.000 0.000 -0.000 3/18816 970.0 0.778 1.052 0.902 0.000 0.000 -0.000 3/18816 980.0 0.770 1.042 0.893 0.000 0.000 -0.000 3/18816 990.0 0.762 1.031 0.884 0.000 0.000 -0.000 3/18816 1000.0 0.754 1.021 0.875 0.000 0.000 -0.000 3/18816 Thermal conductivity related properties were written into "kappa-m478.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:29:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|