----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 00:29:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3cm (185) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.424136747500671 0.000000000000000 0.000000000000000 b -3.212068373750335 5.563465620720718 0.000000000000000 c 0.000000000000000 0.000000000000000 12.760056020000000 Atomic positions (fractional): *1 Na 0.30013377238417 0.30013377238417 0.23086796736123 22.990 *2 Na 0.40047352180479 0.40047352180479 0.87510610558373 22.990 3 Na 0.59952647819521 0.59952647819521 0.37510610558373 22.990 4 Na 0.69986622761583 0.69986622761583 0.73086796736123 22.990 *5 Na 0.66666666666667 0.33333333333333 0.59023554057253 22.990 6 Na 0.66666666666667 0.33333333333333 0.09023554057253 22.990 7 Na 0.00000000000000 0.69986622761583 0.23086796736123 22.990 8 Na 0.00000000000000 0.59952647819521 0.87510610558373 22.990 9 Na 0.00000000000000 0.40047352180479 0.37510610558373 22.990 10 Na 0.30013377238417 0.00000000000000 0.73086796736123 22.990 11 Na 0.00000000000000 0.30013377238417 0.73086796736123 22.990 12 Na 0.40047352180479 0.00000000000000 0.37510610558373 22.990 13 Na 0.33333333333333 0.66666666666667 0.09023554057253 22.990 14 Na 0.33333333333333 0.66666666666667 0.59023554057253 22.990 15 Na 0.59952647819521 0.00000000000000 0.87510610558373 22.990 16 Na 0.69986622761583 0.00000000000000 0.23086796736123 22.990 *17 Sn 0.00000000000000 0.00000000000000 0.00315367259978 118.710 18 Sn 0.00000000000000 0.00000000000000 0.50315367259978 118.710 *19 O 0.29315791364613 0.29315791364613 0.04909535941500 15.999 20 O 0.70684208635387 0.70684208635387 0.54909535941500 15.999 *21 O 0.66666666666667 0.33333333333333 0.77986794323052 15.999 *22 O 0.00000000000000 0.00000000000000 0.84576699271416 15.999 23 O 0.00000000000000 0.00000000000000 0.34576699271416 15.999 24 O 0.66666666666667 0.33333333333333 0.27986794323052 15.999 25 O 0.00000000000000 0.70684208635387 0.04909535941500 15.999 26 O 0.29315791364613 0.00000000000000 0.54909535941500 15.999 27 O 0.00000000000000 0.29315791364613 0.54909535941500 15.999 28 O 0.33333333333333 0.66666666666667 0.27986794323052 15.999 29 O 0.33333333333333 0.66666666666667 0.77986794323052 15.999 30 O 0.70684208635387 0.00000000000000 0.04909535941500 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.424136747500671 0.000000000000000 0.000000000000000 b -3.212068373750335 5.563465620720718 0.000000000000000 c 0.000000000000000 0.000000000000000 12.760056020000000 Atomic positions (fractional): *1 Na 0.30013377238417 0.30013377238417 0.23086796736123 22.990 > 1 *2 Na 0.40047352180479 0.40047352180479 0.87510610558373 22.990 > 2 3 Na 0.59952647819521 0.59952647819521 0.37510610558373 22.990 > 3 4 Na 0.69986622761583 0.69986622761583 0.73086796736123 22.990 > 4 *5 Na 0.66666666666667 0.33333333333333 0.59023554057253 22.990 > 5 6 Na 0.66666666666667 0.33333333333333 0.09023554057253 22.990 > 6 7 Na 0.00000000000000 0.69986622761583 0.23086796736123 22.990 > 7 8 Na 0.00000000000000 0.59952647819521 0.87510610558373 22.990 > 8 9 Na 0.00000000000000 0.40047352180479 0.37510610558373 22.990 > 9 10 Na 0.30013377238417 0.00000000000000 0.73086796736123 22.990 > 10 11 Na 0.00000000000000 0.30013377238417 0.73086796736123 22.990 > 11 12 Na 0.40047352180479 0.00000000000000 0.37510610558373 22.990 > 12 13 Na 0.33333333333333 0.66666666666667 0.09023554057253 22.990 > 13 14 Na 0.33333333333333 0.66666666666667 0.59023554057253 22.990 > 14 15 Na 0.59952647819521 0.00000000000000 0.87510610558373 22.990 > 15 16 Na 0.69986622761583 0.00000000000000 0.23086796736123 22.990 > 16 *17 Sn 0.00000000000000 0.00000000000000 0.00315367259978 118.710 > 17 18 Sn 0.00000000000000 0.00000000000000 0.50315367259978 118.710 > 18 *19 O 0.29315791364613 0.29315791364613 0.04909535941500 15.999 > 19 20 O 0.70684208635387 0.70684208635387 0.54909535941500 15.999 > 20 *21 O 0.66666666666667 0.33333333333333 0.77986794323052 15.999 > 21 *22 O 0.00000000000000 0.00000000000000 0.84576699271416 15.999 > 22 23 O 0.00000000000000 0.00000000000000 0.34576699271416 15.999 > 23 24 O 0.66666666666667 0.33333333333333 0.27986794323052 15.999 > 24 25 O 0.00000000000000 0.70684208635387 0.04909535941500 15.999 > 25 26 O 0.29315791364613 0.00000000000000 0.54909535941500 15.999 > 26 27 O 0.00000000000000 0.29315791364613 0.54909535941500 15.999 > 27 28 O 0.33333333333333 0.66666666666667 0.27986794323052 15.999 > 28 29 O 0.33333333333333 0.66666666666667 0.77986794323052 15.999 > 29 30 O 0.70684208635387 0.00000000000000 0.04909535941500 15.999 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.848273495001342 0.000000000000000 0.000000000000000 b -6.424136747500670 11.126931241441437 0.000000000000000 c 0.000000000000000 0.000000000000000 12.760056020000000 Atomic positions (fractional): *1 Na 0.15006688619209 0.15006688619209 0.23086796736123 22.990 > 1 2 Na 0.65006688619209 0.15006688619209 0.23086796736123 22.990 > 1 3 Na 0.15006688619209 0.65006688619209 0.23086796736123 22.990 > 1 4 Na 0.65006688619209 0.65006688619209 0.23086796736123 22.990 > 1 *5 Na 0.20023676090240 0.20023676090240 0.87510610558373 22.990 > 2 6 Na 0.70023676090240 0.20023676090240 0.87510610558373 22.990 > 2 7 Na 0.20023676090240 0.70023676090240 0.87510610558373 22.990 > 2 8 Na 0.70023676090240 0.70023676090240 0.87510610558373 22.990 > 2 9 Na 0.29976323909760 0.29976323909760 0.37510610558373 22.990 > 3 10 Na 0.79976323909760 0.29976323909760 0.37510610558373 22.990 > 3 11 Na 0.29976323909760 0.79976323909760 0.37510610558373 22.990 > 3 12 Na 0.79976323909760 0.79976323909760 0.37510610558373 22.990 > 3 13 Na 0.34993311380791 0.34993311380791 0.73086796736123 22.990 > 4 14 Na 0.84993311380791 0.34993311380791 0.73086796736123 22.990 > 4 15 Na 0.34993311380791 0.84993311380791 0.73086796736123 22.990 > 4 16 Na 0.84993311380791 0.84993311380791 0.73086796736123 22.990 > 4 *17 Na 0.33333333333333 0.16666666666667 0.59023554057253 22.990 > 5 18 Na 0.83333333333333 0.16666666666667 0.59023554057253 22.990 > 5 19 Na 0.33333333333333 0.66666666666667 0.59023554057253 22.990 > 5 20 Na 0.83333333333333 0.66666666666667 0.59023554057253 22.990 > 5 21 Na 0.33333333333333 0.16666666666667 0.09023554057253 22.990 > 6 22 Na 0.83333333333333 0.16666666666667 0.09023554057253 22.990 > 6 23 Na 0.33333333333333 0.66666666666667 0.09023554057253 22.990 > 6 24 Na 0.83333333333333 0.66666666666667 0.09023554057253 22.990 > 6 25 Na 0.00000000000000 0.34993311380791 0.23086796736123 22.990 > 7 26 Na 0.50000000000000 0.34993311380791 0.23086796736123 22.990 > 7 27 Na 0.00000000000000 0.84993311380791 0.23086796736123 22.990 > 7 28 Na 0.50000000000000 0.84993311380791 0.23086796736123 22.990 > 7 29 Na 0.00000000000000 0.29976323909760 0.87510610558373 22.990 > 8 30 Na 0.50000000000000 0.29976323909760 0.87510610558373 22.990 > 8 31 Na 0.00000000000000 0.79976323909760 0.87510610558373 22.990 > 8 32 Na 0.50000000000000 0.79976323909760 0.87510610558373 22.990 > 8 33 Na 0.00000000000000 0.20023676090240 0.37510610558373 22.990 > 9 34 Na 0.50000000000000 0.20023676090240 0.37510610558373 22.990 > 9 35 Na 0.00000000000000 0.70023676090240 0.37510610558373 22.990 > 9 36 Na 0.50000000000000 0.70023676090240 0.37510610558373 22.990 > 9 37 Na 0.15006688619209 0.00000000000000 0.73086796736123 22.990 > 10 38 Na 0.65006688619209 0.00000000000000 0.73086796736123 22.990 > 10 39 Na 0.15006688619209 0.50000000000000 0.73086796736123 22.990 > 10 40 Na 0.65006688619209 0.50000000000000 0.73086796736123 22.990 > 10 41 Na 0.00000000000000 0.15006688619209 0.73086796736123 22.990 > 11 42 Na 0.50000000000000 0.15006688619209 0.73086796736123 22.990 > 11 43 Na 0.00000000000000 0.65006688619209 0.73086796736123 22.990 > 11 44 Na 0.50000000000000 0.65006688619209 0.73086796736123 22.990 > 11 45 Na 0.20023676090240 0.00000000000000 0.37510610558373 22.990 > 12 46 Na 0.70023676090240 0.00000000000000 0.37510610558373 22.990 > 12 47 Na 0.20023676090240 0.50000000000000 0.37510610558373 22.990 > 12 48 Na 0.70023676090240 0.50000000000000 0.37510610558373 22.990 > 12 49 Na 0.16666666666667 0.33333333333333 0.09023554057253 22.990 > 13 50 Na 0.66666666666667 0.33333333333333 0.09023554057253 22.990 > 13 51 Na 0.16666666666667 0.83333333333333 0.09023554057253 22.990 > 13 52 Na 0.66666666666667 0.83333333333333 0.09023554057253 22.990 > 13 53 Na 0.16666666666667 0.33333333333333 0.59023554057253 22.990 > 14 54 Na 0.66666666666667 0.33333333333333 0.59023554057253 22.990 > 14 55 Na 0.16666666666667 0.83333333333333 0.59023554057253 22.990 > 14 56 Na 0.66666666666667 0.83333333333333 0.59023554057253 22.990 > 14 57 Na 0.29976323909760 0.00000000000000 0.87510610558373 22.990 > 15 58 Na 0.79976323909760 0.00000000000000 0.87510610558373 22.990 > 15 59 Na 0.29976323909760 0.50000000000000 0.87510610558373 22.990 > 15 60 Na 0.79976323909760 0.50000000000000 0.87510610558373 22.990 > 15 61 Na 0.34993311380791 0.00000000000000 0.23086796736123 22.990 > 16 62 Na 0.84993311380791 0.00000000000000 0.23086796736123 22.990 > 16 63 Na 0.34993311380791 0.50000000000000 0.23086796736123 22.990 > 16 64 Na 0.84993311380791 0.50000000000000 0.23086796736123 22.990 > 16 *65 Sn 0.00000000000000 0.00000000000000 0.00315367259978 118.710 > 17 66 Sn 0.50000000000000 0.00000000000000 0.00315367259978 118.710 > 17 67 Sn 0.00000000000000 0.50000000000000 0.00315367259978 118.710 > 17 68 Sn 0.50000000000000 0.50000000000000 0.00315367259978 118.710 > 17 69 Sn 0.00000000000000 0.00000000000000 0.50315367259978 118.710 > 18 70 Sn 0.50000000000000 0.00000000000000 0.50315367259978 118.710 > 18 71 Sn 0.00000000000000 0.50000000000000 0.50315367259978 118.710 > 18 72 Sn 0.50000000000000 0.50000000000000 0.50315367259978 118.710 > 18 *73 O 0.14657895682306 0.14657895682306 0.04909535941500 15.999 > 19 74 O 0.64657895682306 0.14657895682306 0.04909535941500 15.999 > 19 75 O 0.14657895682306 0.64657895682306 0.04909535941500 15.999 > 19 76 O 0.64657895682306 0.64657895682306 0.04909535941500 15.999 > 19 77 O 0.35342104317694 0.35342104317694 0.54909535941500 15.999 > 20 78 O 0.85342104317694 0.35342104317694 0.54909535941500 15.999 > 20 79 O 0.35342104317694 0.85342104317694 0.54909535941500 15.999 > 20 80 O 0.85342104317694 0.85342104317694 0.54909535941500 15.999 > 20 *81 O 0.33333333333333 0.16666666666667 0.77986794323052 15.999 > 21 82 O 0.83333333333333 0.16666666666667 0.77986794323052 15.999 > 21 83 O 0.33333333333333 0.66666666666667 0.77986794323052 15.999 > 21 84 O 0.83333333333333 0.66666666666667 0.77986794323052 15.999 > 21 *85 O 0.00000000000000 0.00000000000000 0.84576699271416 15.999 > 22 86 O 0.50000000000000 0.00000000000000 0.84576699271416 15.999 > 22 87 O 0.00000000000000 0.50000000000000 0.84576699271416 15.999 > 22 88 O 0.50000000000000 0.50000000000000 0.84576699271416 15.999 > 22 89 O 0.00000000000000 0.00000000000000 0.34576699271416 15.999 > 23 90 O 0.50000000000000 0.00000000000000 0.34576699271416 15.999 > 23 91 O 0.00000000000000 0.50000000000000 0.34576699271416 15.999 > 23 92 O 0.50000000000000 0.50000000000000 0.34576699271416 15.999 > 23 93 O 0.33333333333333 0.16666666666667 0.27986794323052 15.999 > 24 94 O 0.83333333333333 0.16666666666667 0.27986794323052 15.999 > 24 95 O 0.33333333333333 0.66666666666667 0.27986794323052 15.999 > 24 96 O 0.83333333333333 0.66666666666667 0.27986794323052 15.999 > 24 97 O 0.00000000000000 0.35342104317694 0.04909535941500 15.999 > 25 98 O 0.50000000000000 0.35342104317694 0.04909535941500 15.999 > 25 99 O 0.00000000000000 0.85342104317694 0.04909535941500 15.999 > 25 100 O 0.50000000000000 0.85342104317694 0.04909535941500 15.999 > 25 101 O 0.14657895682306 0.00000000000000 0.54909535941500 15.999 > 26 102 O 0.64657895682306 0.00000000000000 0.54909535941500 15.999 > 26 103 O 0.14657895682306 0.50000000000000 0.54909535941500 15.999 > 26 104 O 0.64657895682306 0.50000000000000 0.54909535941500 15.999 > 26 105 O 0.00000000000000 0.14657895682306 0.54909535941500 15.999 > 27 106 O 0.50000000000000 0.14657895682306 0.54909535941500 15.999 > 27 107 O 0.00000000000000 0.64657895682306 0.54909535941500 15.999 > 27 108 O 0.50000000000000 0.64657895682306 0.54909535941500 15.999 > 27 109 O 0.16666666666667 0.33333333333333 0.27986794323052 15.999 > 28 110 O 0.66666666666667 0.33333333333333 0.27986794323052 15.999 > 28 111 O 0.16666666666667 0.83333333333333 0.27986794323052 15.999 > 28 112 O 0.66666666666667 0.83333333333333 0.27986794323052 15.999 > 28 113 O 0.16666666666667 0.33333333333333 0.77986794323052 15.999 > 29 114 O 0.66666666666667 0.33333333333333 0.77986794323052 15.999 > 29 115 O 0.16666666666667 0.83333333333333 0.77986794323052 15.999 > 29 116 O 0.66666666666667 0.83333333333333 0.77986794323052 15.999 > 29 117 O 0.35342104317694 0.00000000000000 0.04909535941500 15.999 > 30 118 O 0.85342104317694 0.00000000000000 0.04909535941500 15.999 > 30 119 O 0.35342104317694 0.50000000000000 0.04909535941500 15.999 > 30 120 O 0.85342104317694 0.50000000000000 0.04909535941500 15.999 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2775994 0.0000000 0.0000000 0.0000000 3.2775994 0.0000000 0.0000000 0.0000000 3.2739735 -------------------------- Born effective charges -------------------------- 1 Na 0.9179332 -0.0127899 0.0297346 -0.0127899 0.9031646 0.0515018 -0.0288467 -0.0499639 1.0060260 2 Na 0.8905355 0.0797808 -0.0541912 0.0797808 0.9826584 -0.0938618 -0.0375605 -0.0650567 0.7819762 3 Na 0.8905355 0.0797808 0.0541912 0.0797808 0.9826584 0.0938618 0.0375605 0.0650567 0.7819762 4 Na 0.9179332 -0.0127899 -0.0297346 -0.0127899 0.9031646 -0.0515018 0.0288467 0.0499639 1.0060260 5 Na 1.0298310 0.1265225 -0.0000000 -0.1265225 1.0298310 0.0000000 0.0000000 0.0000000 1.0805031 6 Na 1.0298310 -0.1265225 -0.0000000 0.1265225 1.0298310 0.0000000 0.0000000 0.0000000 1.0805031 7 Na 0.9179332 0.0127899 0.0297346 0.0127899 0.9031646 -0.0515018 -0.0288467 0.0499639 1.0060260 8 Na 0.8905355 -0.0797808 -0.0541912 -0.0797808 0.9826584 0.0938618 -0.0375605 0.0650567 0.7819762 9 Na 0.8905355 -0.0797808 0.0541912 -0.0797808 0.9826584 -0.0938618 0.0375605 -0.0650567 0.7819762 10 Na 0.8957804 0.0000000 0.0594692 0.0000000 0.9253175 0.0000000 -0.0576934 0.0000000 1.0060260 11 Na 0.9179332 0.0127899 -0.0297346 0.0127899 0.9031646 0.0515018 0.0288467 -0.0499639 1.0060260 12 Na 1.0287199 -0.0000000 -0.1083823 0.0000000 0.8444740 0.0000000 -0.0751210 0.0000000 0.7819762 13 Na 1.0298310 0.1265225 -0.0000000 -0.1265225 1.0298310 0.0000000 0.0000000 0.0000000 1.0805031 14 Na 1.0298310 -0.1265225 -0.0000000 0.1265225 1.0298310 0.0000000 0.0000000 0.0000000 1.0805031 15 Na 1.0287199 -0.0000000 0.1083823 0.0000000 0.8444740 0.0000000 0.0751210 -0.0000000 0.7819762 16 Na 0.8957804 0.0000000 -0.0594692 0.0000000 0.9253175 0.0000000 0.0576934 -0.0000000 1.0060260 17 Sn 2.6744627 0.0000000 -0.0000000 0.0000000 2.6744627 0.0000000 0.0000000 0.0000000 2.7215320 18 Sn 2.6744627 0.0000000 -0.0000000 0.0000000 2.6744627 0.0000000 0.0000000 0.0000000 2.7215320 19 O -1.5639401 -0.2937227 -0.1231373 -0.2937227 -1.9031019 -0.2132800 -0.1148010 -0.1988412 -1.6038916 20 O -1.5639401 -0.2937227 0.1231373 -0.2937227 -1.9031019 0.2132800 0.1148010 0.1988412 -1.6038916 21 O -1.7766205 -0.0286829 -0.0000000 0.0286829 -1.7766205 0.0000000 0.0000000 0.0000000 -1.6311203 22 O -1.5217582 -0.0000000 -0.0000000 0.0000000 -1.5217582 0.0000000 0.0000000 0.0000000 -2.1726294 23 O -1.5217582 -0.0000000 -0.0000000 0.0000000 -1.5217582 0.0000000 0.0000000 0.0000000 -2.1726294 24 O -1.7766205 0.0286829 -0.0000000 -0.0286829 -1.7766205 0.0000000 0.0000000 0.0000000 -1.6311203 25 O -1.5639401 0.2937227 -0.1231373 0.2937227 -1.9031019 0.2132800 -0.1148010 0.1988412 -1.6038916 26 O -2.0726827 0.0000000 -0.2462746 0.0000000 -1.3943593 0.0000000 -0.2296020 0.0000000 -1.6038916 27 O -1.5639401 0.2937227 0.1231373 0.2937227 -1.9031019 -0.2132800 0.1148010 -0.1988412 -1.6038916 28 O -1.7766205 -0.0286829 -0.0000000 0.0286829 -1.7766205 0.0000000 0.0000000 0.0000000 -1.6311203 29 O -1.7766205 0.0286829 -0.0000000 -0.0286829 -1.7766205 0.0000000 0.0000000 0.0000000 -1.6311203 30 O -2.0726827 0.0000000 0.2462746 0.0000000 -1.3943593 0.0000000 0.2296020 -0.0000000 -1.6038916 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1450 Number of blocks in projector: 906 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 660 / 660 (1) 152 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 74 eigenvectors found. (2) Complementary block size: 14 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 214 Use standard eigh solver. Tree of FC basis block matrices: - (1450, 1425), data: False |-- (214, 207), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 8), data: (576, 14) @ (14, 8) |-- (76, 74), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (660, 648), data: False |-- (660, 8), data: (660, 20) @ (20, 8) |-- (160, 152), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 320 - Time: 2.013 Solver_block: 200 / 320 - Time: 1.996 Solver_block: 300 / 320 - Time: 1.995 Solver_block: 320 / 320 - Time: 0.469 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.510 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1450 Number of blocks in projector: 906 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 660 / 660 (1) 152 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 74 eigenvectors found. (2) Complementary block size: 14 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 214 Use standard eigh solver. Tree of FC basis block matrices: - (1450, 1425), data: False |-- (214, 207), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 8), data: (576, 14) @ (14, 8) |-- (76, 74), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (660, 648), data: False |-- (660, 8), data: (660, 20) @ (20, 8) |-- (160, 152), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), 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 2026-01-09 00:30:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:30:11]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3cm (185) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.424136747500671 0.000000000000000 0.000000000000000 b -3.212068373750335 5.563465620720718 0.000000000000000 c 0.000000000000000 0.000000000000000 12.760056020000000 Atomic positions (fractional): 1 Na 0.30013377238417 0.30013377238417 0.23086796736123 22.990 2 Na 0.40047352180479 0.40047352180479 0.87510610558373 22.990 3 Na 0.59952647819521 0.59952647819521 0.37510610558373 22.990 4 Na 0.69986622761583 0.69986622761583 0.73086796736123 22.990 5 Na 0.66666666666667 0.33333333333333 0.59023554057253 22.990 6 Na 0.66666666666667 0.33333333333333 0.09023554057253 22.990 7 Na 0.00000000000000 0.69986622761583 0.23086796736123 22.990 8 Na 0.00000000000000 0.59952647819521 0.87510610558373 22.990 9 Na 0.00000000000000 0.40047352180479 0.37510610558373 22.990 10 Na 0.30013377238417 0.00000000000000 0.73086796736123 22.990 11 Na 0.00000000000000 0.30013377238417 0.73086796736123 22.990 12 Na 0.40047352180479 0.00000000000000 0.37510610558373 22.990 13 Na 0.33333333333333 0.66666666666667 0.09023554057253 22.990 14 Na 0.33333333333333 0.66666666666667 0.59023554057253 22.990 15 Na 0.59952647819521 0.00000000000000 0.87510610558373 22.990 16 Na 0.69986622761583 0.00000000000000 0.23086796736123 22.990 17 Sn 0.00000000000000 0.00000000000000 0.00315367259978 118.710 18 Sn 0.00000000000000 0.00000000000000 0.50315367259978 118.710 19 O 0.29315791364613 0.29315791364613 0.04909535941500 15.999 20 O 0.70684208635387 0.70684208635387 0.54909535941500 15.999 21 O 0.66666666666667 0.33333333333333 0.77986794323052 15.999 22 O 0.00000000000000 0.00000000000000 0.84576699271416 15.999 23 O 0.00000000000000 0.00000000000000 0.34576699271416 15.999 24 O 0.66666666666667 0.33333333333333 0.27986794323052 15.999 25 O 0.00000000000000 0.70684208635387 0.04909535941500 15.999 26 O 0.29315791364613 0.00000000000000 0.54909535941500 15.999 27 O 0.00000000000000 0.29315791364613 0.54909535941500 15.999 28 O 0.33333333333333 0.66666666666667 0.27986794323052 15.999 29 O 0.33333333333333 0.66666666666667 0.77986794323052 15.999 30 O 0.70684208635387 0.00000000000000 0.04909535941500 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.848273495001342 0.000000000000000 0.000000000000000 b -6.424136747500670 11.126931241441437 0.000000000000000 c 0.000000000000000 0.000000000000000 12.760056020000000 Atomic positions (fractional): 1 Na 0.15006688619209 0.15006688619209 0.23086796736123 22.990 > 1 2 Na 0.65006688619209 0.15006688619209 0.23086796736123 22.990 > 1 3 Na 0.15006688619209 0.65006688619209 0.23086796736123 22.990 > 1 4 Na 0.65006688619209 0.65006688619209 0.23086796736123 22.990 > 1 5 Na 0.20023676090240 0.20023676090240 0.87510610558373 22.990 > 5 6 Na 0.70023676090240 0.20023676090240 0.87510610558373 22.990 > 5 7 Na 0.20023676090240 0.70023676090240 0.87510610558373 22.990 > 5 8 Na 0.70023676090240 0.70023676090240 0.87510610558373 22.990 > 5 9 Na 0.29976323909760 0.29976323909760 0.37510610558373 22.990 > 9 10 Na 0.79976323909760 0.29976323909760 0.37510610558373 22.990 > 9 11 Na 0.29976323909760 0.79976323909760 0.37510610558373 22.990 > 9 12 Na 0.79976323909760 0.79976323909760 0.37510610558373 22.990 > 9 13 Na 0.34993311380791 0.34993311380791 0.73086796736123 22.990 > 13 14 Na 0.84993311380791 0.34993311380791 0.73086796736123 22.990 > 13 15 Na 0.34993311380791 0.84993311380791 0.73086796736123 22.990 > 13 16 Na 0.84993311380791 0.84993311380791 0.73086796736123 22.990 > 13 17 Na 0.33333333333333 0.16666666666667 0.59023554057253 22.990 > 17 18 Na 0.83333333333333 0.16666666666667 0.59023554057253 22.990 > 17 19 Na 0.33333333333333 0.66666666666667 0.59023554057253 22.990 > 17 20 Na 0.83333333333333 0.66666666666667 0.59023554057253 22.990 > 17 21 Na 0.33333333333333 0.16666666666667 0.09023554057253 22.990 > 21 22 Na 0.83333333333333 0.16666666666667 0.09023554057253 22.990 > 21 23 Na 0.33333333333333 0.66666666666667 0.09023554057253 22.990 > 21 24 Na 0.83333333333333 0.66666666666667 0.09023554057253 22.990 > 21 25 Na 0.00000000000000 0.34993311380791 0.23086796736123 22.990 > 25 26 Na 0.50000000000000 0.34993311380791 0.23086796736123 22.990 > 25 27 Na 0.00000000000000 0.84993311380791 0.23086796736123 22.990 > 25 28 Na 0.50000000000000 0.84993311380791 0.23086796736123 22.990 > 25 29 Na 0.00000000000000 0.29976323909760 0.87510610558373 22.990 > 29 30 Na 0.50000000000000 0.29976323909760 0.87510610558373 22.990 > 29 31 Na 0.00000000000000 0.79976323909760 0.87510610558373 22.990 > 29 32 Na 0.50000000000000 0.79976323909760 0.87510610558373 22.990 > 29 33 Na 0.00000000000000 0.20023676090240 0.37510610558373 22.990 > 33 34 Na 0.50000000000000 0.20023676090240 0.37510610558373 22.990 > 33 35 Na 0.00000000000000 0.70023676090240 0.37510610558373 22.990 > 33 36 Na 0.50000000000000 0.70023676090240 0.37510610558373 22.990 > 33 37 Na 0.15006688619209 0.00000000000000 0.73086796736123 22.990 > 37 38 Na 0.65006688619209 0.00000000000000 0.73086796736123 22.990 > 37 39 Na 0.15006688619209 0.50000000000000 0.73086796736123 22.990 > 37 40 Na 0.65006688619209 0.50000000000000 0.73086796736123 22.990 > 37 41 Na 0.00000000000000 0.15006688619209 0.73086796736123 22.990 > 41 42 Na 0.50000000000000 0.15006688619209 0.73086796736123 22.990 > 41 43 Na 0.00000000000000 0.65006688619209 0.73086796736123 22.990 > 41 44 Na 0.50000000000000 0.65006688619209 0.73086796736123 22.990 > 41 45 Na 0.20023676090240 0.00000000000000 0.37510610558373 22.990 > 45 46 Na 0.70023676090240 0.00000000000000 0.37510610558373 22.990 > 45 47 Na 0.20023676090240 0.50000000000000 0.37510610558373 22.990 > 45 48 Na 0.70023676090240 0.50000000000000 0.37510610558373 22.990 > 45 49 Na 0.16666666666667 0.33333333333333 0.09023554057253 22.990 > 49 50 Na 0.66666666666667 0.33333333333333 0.09023554057253 22.990 > 49 51 Na 0.16666666666667 0.83333333333333 0.09023554057253 22.990 > 49 52 Na 0.66666666666667 0.83333333333333 0.09023554057253 22.990 > 49 53 Na 0.16666666666667 0.33333333333333 0.59023554057253 22.990 > 53 54 Na 0.66666666666667 0.33333333333333 0.59023554057253 22.990 > 53 55 Na 0.16666666666667 0.83333333333333 0.59023554057253 22.990 > 53 56 Na 0.66666666666667 0.83333333333333 0.59023554057253 22.990 > 53 57 Na 0.29976323909760 0.00000000000000 0.87510610558373 22.990 > 57 58 Na 0.79976323909760 0.00000000000000 0.87510610558373 22.990 > 57 59 Na 0.29976323909760 0.50000000000000 0.87510610558373 22.990 > 57 60 Na 0.79976323909760 0.50000000000000 0.87510610558373 22.990 > 57 61 Na 0.34993311380791 0.00000000000000 0.23086796736123 22.990 > 61 62 Na 0.84993311380791 0.00000000000000 0.23086796736123 22.990 > 61 63 Na 0.34993311380791 0.50000000000000 0.23086796736123 22.990 > 61 64 Na 0.84993311380791 0.50000000000000 0.23086796736123 22.990 > 61 65 Sn 0.00000000000000 0.00000000000000 0.00315367259978 118.710 > 65 66 Sn 0.50000000000000 0.00000000000000 0.00315367259978 118.710 > 65 67 Sn 0.00000000000000 0.50000000000000 0.00315367259978 118.710 > 65 68 Sn 0.50000000000000 0.50000000000000 0.00315367259978 118.710 > 65 69 Sn 0.00000000000000 0.00000000000000 0.50315367259978 118.710 > 69 70 Sn 0.50000000000000 0.00000000000000 0.50315367259978 118.710 > 69 71 Sn 0.00000000000000 0.50000000000000 0.50315367259978 118.710 > 69 72 Sn 0.50000000000000 0.50000000000000 0.50315367259978 118.710 > 69 73 O 0.14657895682306 0.14657895682306 0.04909535941500 15.999 > 73 74 O 0.64657895682306 0.14657895682306 0.04909535941500 15.999 > 73 75 O 0.14657895682306 0.64657895682306 0.04909535941500 15.999 > 73 76 O 0.64657895682306 0.64657895682306 0.04909535941500 15.999 > 73 77 O 0.35342104317694 0.35342104317694 0.54909535941500 15.999 > 77 78 O 0.85342104317694 0.35342104317694 0.54909535941500 15.999 > 77 79 O 0.35342104317694 0.85342104317694 0.54909535941500 15.999 > 77 80 O 0.85342104317694 0.85342104317694 0.54909535941500 15.999 > 77 81 O 0.33333333333333 0.16666666666667 0.77986794323052 15.999 > 81 82 O 0.83333333333333 0.16666666666667 0.77986794323052 15.999 > 81 83 O 0.33333333333333 0.66666666666667 0.77986794323052 15.999 > 81 84 O 0.83333333333333 0.66666666666667 0.77986794323052 15.999 > 81 85 O 0.00000000000000 0.00000000000000 0.84576699271416 15.999 > 85 86 O 0.50000000000000 0.00000000000000 0.84576699271416 15.999 > 85 87 O 0.00000000000000 0.50000000000000 0.84576699271416 15.999 > 85 88 O 0.50000000000000 0.50000000000000 0.84576699271416 15.999 > 85 89 O 0.00000000000000 0.00000000000000 0.34576699271416 15.999 > 89 90 O 0.50000000000000 0.00000000000000 0.34576699271416 15.999 > 89 91 O 0.00000000000000 0.50000000000000 0.34576699271416 15.999 > 89 92 O 0.50000000000000 0.50000000000000 0.34576699271416 15.999 > 89 93 O 0.33333333333333 0.16666666666667 0.27986794323052 15.999 > 93 94 O 0.83333333333333 0.16666666666667 0.27986794323052 15.999 > 93 95 O 0.33333333333333 0.66666666666667 0.27986794323052 15.999 > 93 96 O 0.83333333333333 0.66666666666667 0.27986794323052 15.999 > 93 97 O 0.00000000000000 0.35342104317694 0.04909535941500 15.999 > 97 98 O 0.50000000000000 0.35342104317694 0.04909535941500 15.999 > 97 99 O 0.00000000000000 0.85342104317694 0.04909535941500 15.999 > 97 100 O 0.50000000000000 0.85342104317694 0.04909535941500 15.999 > 97 101 O 0.14657895682306 0.00000000000000 0.54909535941500 15.999 > 101 102 O 0.64657895682306 0.00000000000000 0.54909535941500 15.999 > 101 103 O 0.14657895682306 0.50000000000000 0.54909535941500 15.999 > 101 104 O 0.64657895682306 0.50000000000000 0.54909535941500 15.999 > 101 105 O 0.00000000000000 0.14657895682306 0.54909535941500 15.999 > 105 106 O 0.50000000000000 0.14657895682306 0.54909535941500 15.999 > 105 107 O 0.00000000000000 0.64657895682306 0.54909535941500 15.999 > 105 108 O 0.50000000000000 0.64657895682306 0.54909535941500 15.999 > 105 109 O 0.16666666666667 0.33333333333333 0.27986794323052 15.999 > 109 110 O 0.66666666666667 0.33333333333333 0.27986794323052 15.999 > 109 111 O 0.16666666666667 0.83333333333333 0.27986794323052 15.999 > 109 112 O 0.66666666666667 0.83333333333333 0.27986794323052 15.999 > 109 113 O 0.16666666666667 0.33333333333333 0.77986794323052 15.999 > 113 114 O 0.66666666666667 0.33333333333333 0.77986794323052 15.999 > 113 115 O 0.16666666666667 0.83333333333333 0.77986794323052 15.999 > 113 116 O 0.66666666666667 0.83333333333333 0.77986794323052 15.999 > 113 117 O 0.35342104317694 0.00000000000000 0.04909535941500 15.999 > 117 118 O 0.85342104317694 0.00000000000000 0.04909535941500 15.999 > 117 119 O 0.35342104317694 0.50000000000000 0.04909535941500 15.999 > 117 120 O 0.85342104317694 0.50000000000000 0.04909535941500 15.999 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2775994 0.0000000 0.0000000 0.0000000 3.2775994 0.0000000 0.0000000 0.0000000 3.2739735 -------------------------- Born effective charges -------------------------- 1 Na 0.9179332 -0.0127899 0.0297346 -0.0127899 0.9031646 0.0515018 -0.0288467 -0.0499639 1.0060260 2 Na 0.8905355 0.0797808 -0.0541912 0.0797808 0.9826584 -0.0938618 -0.0375605 -0.0650567 0.7819762 3 Na 0.8905355 0.0797808 0.0541912 0.0797808 0.9826584 0.0938618 0.0375605 0.0650567 0.7819762 4 Na 0.9179332 -0.0127899 -0.0297346 -0.0127899 0.9031646 -0.0515018 0.0288467 0.0499639 1.0060260 5 Na 1.0298310 0.1265225 -0.0000000 -0.1265225 1.0298310 0.0000000 0.0000000 0.0000000 1.0805031 6 Na 1.0298310 -0.1265225 -0.0000000 0.1265225 1.0298310 0.0000000 0.0000000 0.0000000 1.0805031 7 Na 0.9179332 0.0127899 0.0297346 0.0127899 0.9031646 -0.0515018 -0.0288467 0.0499639 1.0060260 8 Na 0.8905355 -0.0797808 -0.0541912 -0.0797808 0.9826584 0.0938618 -0.0375605 0.0650567 0.7819762 9 Na 0.8905355 -0.0797808 0.0541912 -0.0797808 0.9826584 -0.0938618 0.0375605 -0.0650567 0.7819762 10 Na 0.8957804 0.0000000 0.0594692 0.0000000 0.9253175 0.0000000 -0.0576934 0.0000000 1.0060260 11 Na 0.9179332 0.0127899 -0.0297346 0.0127899 0.9031646 0.0515018 0.0288467 -0.0499639 1.0060260 12 Na 1.0287199 -0.0000000 -0.1083823 0.0000000 0.8444740 0.0000000 -0.0751210 0.0000000 0.7819762 13 Na 1.0298310 0.1265225 -0.0000000 -0.1265225 1.0298310 0.0000000 0.0000000 0.0000000 1.0805031 14 Na 1.0298310 -0.1265225 -0.0000000 0.1265225 1.0298310 0.0000000 0.0000000 0.0000000 1.0805031 15 Na 1.0287199 -0.0000000 0.1083823 0.0000000 0.8444740 0.0000000 0.0751210 -0.0000000 0.7819762 16 Na 0.8957804 0.0000000 -0.0594692 0.0000000 0.9253175 0.0000000 0.0576934 -0.0000000 1.0060260 17 Sn 2.6744627 0.0000000 -0.0000000 0.0000000 2.6744627 0.0000000 0.0000000 0.0000000 2.7215320 18 Sn 2.6744627 0.0000000 -0.0000000 0.0000000 2.6744627 0.0000000 0.0000000 0.0000000 2.7215320 19 O -1.5639401 -0.2937227 -0.1231373 -0.2937227 -1.9031019 -0.2132800 -0.1148010 -0.1988412 -1.6038916 20 O -1.5639401 -0.2937227 0.1231373 -0.2937227 -1.9031019 0.2132800 0.1148010 0.1988412 -1.6038916 21 O -1.7766205 -0.0286829 -0.0000000 0.0286829 -1.7766205 0.0000000 0.0000000 0.0000000 -1.6311203 22 O -1.5217582 -0.0000000 -0.0000000 0.0000000 -1.5217582 0.0000000 0.0000000 0.0000000 -2.1726294 23 O -1.5217582 -0.0000000 -0.0000000 0.0000000 -1.5217582 0.0000000 0.0000000 0.0000000 -2.1726294 24 O -1.7766205 0.0286829 -0.0000000 -0.0286829 -1.7766205 0.0000000 0.0000000 0.0000000 -1.6311203 25 O -1.5639401 0.2937227 -0.1231373 0.2937227 -1.9031019 0.2132800 -0.1148010 0.1988412 -1.6038916 26 O -2.0726827 0.0000000 -0.2462746 0.0000000 -1.3943593 0.0000000 -0.2296020 0.0000000 -1.6038916 27 O -1.5639401 0.2937227 0.1231373 0.2937227 -1.9031019 -0.2132800 0.1148010 -0.1988412 -1.6038916 28 O -1.7766205 -0.0286829 -0.0000000 0.0286829 -1.7766205 0.0000000 0.0000000 0.0000000 -1.6311203 29 O -1.7766205 0.0286829 -0.0000000 -0.0286829 -1.7766205 0.0000000 0.0000000 0.0000000 -1.6311203 30 O -2.0726827 0.0000000 0.2462746 0.0000000 -1.3943593 0.0000000 0.2296020 -0.0000000 -1.6038916 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 85, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000004 (yyy) -0.00000004 (yyy) -0.00000004 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (xz) 0.00000001 (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 2026-01-09 00:30:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:30:31]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3cm (185) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.424136747500671 0.000000000000000 0.000000000000000 b -3.212068373750335 5.563465620720718 0.000000000000000 c 0.000000000000000 0.000000000000000 12.760056020000000 Atomic positions (fractional): 1 Na 0.30013377238417 0.30013377238417 0.23086796736123 22.990 2 Na 0.40047352180479 0.40047352180479 0.87510610558373 22.990 3 Na 0.59952647819521 0.59952647819521 0.37510610558373 22.990 4 Na 0.69986622761583 0.69986622761583 0.73086796736123 22.990 5 Na 0.66666666666667 0.33333333333333 0.59023554057253 22.990 6 Na 0.66666666666667 0.33333333333333 0.09023554057253 22.990 7 Na 0.00000000000000 0.69986622761583 0.23086796736123 22.990 8 Na 0.00000000000000 0.59952647819521 0.87510610558373 22.990 9 Na 0.00000000000000 0.40047352180479 0.37510610558373 22.990 10 Na 0.30013377238417 0.00000000000000 0.73086796736123 22.990 11 Na 0.00000000000000 0.30013377238417 0.73086796736123 22.990 12 Na 0.40047352180479 0.00000000000000 0.37510610558373 22.990 13 Na 0.33333333333333 0.66666666666667 0.09023554057253 22.990 14 Na 0.33333333333333 0.66666666666667 0.59023554057253 22.990 15 Na 0.59952647819521 0.00000000000000 0.87510610558373 22.990 16 Na 0.69986622761583 0.00000000000000 0.23086796736123 22.990 17 Sn 0.00000000000000 0.00000000000000 0.00315367259978 118.710 18 Sn 0.00000000000000 0.00000000000000 0.50315367259978 118.710 19 O 0.29315791364613 0.29315791364613 0.04909535941500 15.999 20 O 0.70684208635387 0.70684208635387 0.54909535941500 15.999 21 O 0.66666666666667 0.33333333333333 0.77986794323052 15.999 22 O 0.00000000000000 0.00000000000000 0.84576699271416 15.999 23 O 0.00000000000000 0.00000000000000 0.34576699271416 15.999 24 O 0.66666666666667 0.33333333333333 0.27986794323052 15.999 25 O 0.00000000000000 0.70684208635387 0.04909535941500 15.999 26 O 0.29315791364613 0.00000000000000 0.54909535941500 15.999 27 O 0.00000000000000 0.29315791364613 0.54909535941500 15.999 28 O 0.33333333333333 0.66666666666667 0.27986794323052 15.999 29 O 0.33333333333333 0.66666666666667 0.77986794323052 15.999 30 O 0.70684208635387 0.00000000000000 0.04909535941500 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.848273495001342 0.000000000000000 0.000000000000000 b -6.424136747500670 11.126931241441437 0.000000000000000 c 0.000000000000000 0.000000000000000 12.760056020000000 Atomic positions (fractional): 1 Na 0.15006688619209 0.15006688619209 0.23086796736123 22.990 > 1 2 Na 0.65006688619209 0.15006688619209 0.23086796736123 22.990 > 1 3 Na 0.15006688619209 0.65006688619209 0.23086796736123 22.990 > 1 4 Na 0.65006688619209 0.65006688619209 0.23086796736123 22.990 > 1 5 Na 0.20023676090240 0.20023676090240 0.87510610558373 22.990 > 5 6 Na 0.70023676090240 0.20023676090240 0.87510610558373 22.990 > 5 7 Na 0.20023676090240 0.70023676090240 0.87510610558373 22.990 > 5 8 Na 0.70023676090240 0.70023676090240 0.87510610558373 22.990 > 5 9 Na 0.29976323909760 0.29976323909760 0.37510610558373 22.990 > 9 10 Na 0.79976323909760 0.29976323909760 0.37510610558373 22.990 > 9 11 Na 0.29976323909760 0.79976323909760 0.37510610558373 22.990 > 9 12 Na 0.79976323909760 0.79976323909760 0.37510610558373 22.990 > 9 13 Na 0.34993311380791 0.34993311380791 0.73086796736123 22.990 > 13 14 Na 0.84993311380791 0.34993311380791 0.73086796736123 22.990 > 13 15 Na 0.34993311380791 0.84993311380791 0.73086796736123 22.990 > 13 16 Na 0.84993311380791 0.84993311380791 0.73086796736123 22.990 > 13 17 Na 0.33333333333333 0.16666666666667 0.59023554057253 22.990 > 17 18 Na 0.83333333333333 0.16666666666667 0.59023554057253 22.990 > 17 19 Na 0.33333333333333 0.66666666666667 0.59023554057253 22.990 > 17 20 Na 0.83333333333333 0.66666666666667 0.59023554057253 22.990 > 17 21 Na 0.33333333333333 0.16666666666667 0.09023554057253 22.990 > 21 22 Na 0.83333333333333 0.16666666666667 0.09023554057253 22.990 > 21 23 Na 0.33333333333333 0.66666666666667 0.09023554057253 22.990 > 21 24 Na 0.83333333333333 0.66666666666667 0.09023554057253 22.990 > 21 25 Na 0.00000000000000 0.34993311380791 0.23086796736123 22.990 > 25 26 Na 0.50000000000000 0.34993311380791 0.23086796736123 22.990 > 25 27 Na 0.00000000000000 0.84993311380791 0.23086796736123 22.990 > 25 28 Na 0.50000000000000 0.84993311380791 0.23086796736123 22.990 > 25 29 Na 0.00000000000000 0.29976323909760 0.87510610558373 22.990 > 29 30 Na 0.50000000000000 0.29976323909760 0.87510610558373 22.990 > 29 31 Na 0.00000000000000 0.79976323909760 0.87510610558373 22.990 > 29 32 Na 0.50000000000000 0.79976323909760 0.87510610558373 22.990 > 29 33 Na 0.00000000000000 0.20023676090240 0.37510610558373 22.990 > 33 34 Na 0.50000000000000 0.20023676090240 0.37510610558373 22.990 > 33 35 Na 0.00000000000000 0.70023676090240 0.37510610558373 22.990 > 33 36 Na 0.50000000000000 0.70023676090240 0.37510610558373 22.990 > 33 37 Na 0.15006688619209 0.00000000000000 0.73086796736123 22.990 > 37 38 Na 0.65006688619209 0.00000000000000 0.73086796736123 22.990 > 37 39 Na 0.15006688619209 0.50000000000000 0.73086796736123 22.990 > 37 40 Na 0.65006688619209 0.50000000000000 0.73086796736123 22.990 > 37 41 Na 0.00000000000000 0.15006688619209 0.73086796736123 22.990 > 41 42 Na 0.50000000000000 0.15006688619209 0.73086796736123 22.990 > 41 43 Na 0.00000000000000 0.65006688619209 0.73086796736123 22.990 > 41 44 Na 0.50000000000000 0.65006688619209 0.73086796736123 22.990 > 41 45 Na 0.20023676090240 0.00000000000000 0.37510610558373 22.990 > 45 46 Na 0.70023676090240 0.00000000000000 0.37510610558373 22.990 > 45 47 Na 0.20023676090240 0.50000000000000 0.37510610558373 22.990 > 45 48 Na 0.70023676090240 0.50000000000000 0.37510610558373 22.990 > 45 49 Na 0.16666666666667 0.33333333333333 0.09023554057253 22.990 > 49 50 Na 0.66666666666667 0.33333333333333 0.09023554057253 22.990 > 49 51 Na 0.16666666666667 0.83333333333333 0.09023554057253 22.990 > 49 52 Na 0.66666666666667 0.83333333333333 0.09023554057253 22.990 > 49 53 Na 0.16666666666667 0.33333333333333 0.59023554057253 22.990 > 53 54 Na 0.66666666666667 0.33333333333333 0.59023554057253 22.990 > 53 55 Na 0.16666666666667 0.83333333333333 0.59023554057253 22.990 > 53 56 Na 0.66666666666667 0.83333333333333 0.59023554057253 22.990 > 53 57 Na 0.29976323909760 0.00000000000000 0.87510610558373 22.990 > 57 58 Na 0.79976323909760 0.00000000000000 0.87510610558373 22.990 > 57 59 Na 0.29976323909760 0.50000000000000 0.87510610558373 22.990 > 57 60 Na 0.79976323909760 0.50000000000000 0.87510610558373 22.990 > 57 61 Na 0.34993311380791 0.00000000000000 0.23086796736123 22.990 > 61 62 Na 0.84993311380791 0.00000000000000 0.23086796736123 22.990 > 61 63 Na 0.34993311380791 0.50000000000000 0.23086796736123 22.990 > 61 64 Na 0.84993311380791 0.50000000000000 0.23086796736123 22.990 > 61 65 Sn 0.00000000000000 0.00000000000000 0.00315367259978 118.710 > 65 66 Sn 0.50000000000000 0.00000000000000 0.00315367259978 118.710 > 65 67 Sn 0.00000000000000 0.50000000000000 0.00315367259978 118.710 > 65 68 Sn 0.50000000000000 0.50000000000000 0.00315367259978 118.710 > 65 69 Sn 0.00000000000000 0.00000000000000 0.50315367259978 118.710 > 69 70 Sn 0.50000000000000 0.00000000000000 0.50315367259978 118.710 > 69 71 Sn 0.00000000000000 0.50000000000000 0.50315367259978 118.710 > 69 72 Sn 0.50000000000000 0.50000000000000 0.50315367259978 118.710 > 69 73 O 0.14657895682306 0.14657895682306 0.04909535941500 15.999 > 73 74 O 0.64657895682306 0.14657895682306 0.04909535941500 15.999 > 73 75 O 0.14657895682306 0.64657895682306 0.04909535941500 15.999 > 73 76 O 0.64657895682306 0.64657895682306 0.04909535941500 15.999 > 73 77 O 0.35342104317694 0.35342104317694 0.54909535941500 15.999 > 77 78 O 0.85342104317694 0.35342104317694 0.54909535941500 15.999 > 77 79 O 0.35342104317694 0.85342104317694 0.54909535941500 15.999 > 77 80 O 0.85342104317694 0.85342104317694 0.54909535941500 15.999 > 77 81 O 0.33333333333333 0.16666666666667 0.77986794323052 15.999 > 81 82 O 0.83333333333333 0.16666666666667 0.77986794323052 15.999 > 81 83 O 0.33333333333333 0.66666666666667 0.77986794323052 15.999 > 81 84 O 0.83333333333333 0.66666666666667 0.77986794323052 15.999 > 81 85 O 0.00000000000000 0.00000000000000 0.84576699271416 15.999 > 85 86 O 0.50000000000000 0.00000000000000 0.84576699271416 15.999 > 85 87 O 0.00000000000000 0.50000000000000 0.84576699271416 15.999 > 85 88 O 0.50000000000000 0.50000000000000 0.84576699271416 15.999 > 85 89 O 0.00000000000000 0.00000000000000 0.34576699271416 15.999 > 89 90 O 0.50000000000000 0.00000000000000 0.34576699271416 15.999 > 89 91 O 0.00000000000000 0.50000000000000 0.34576699271416 15.999 > 89 92 O 0.50000000000000 0.50000000000000 0.34576699271416 15.999 > 89 93 O 0.33333333333333 0.16666666666667 0.27986794323052 15.999 > 93 94 O 0.83333333333333 0.16666666666667 0.27986794323052 15.999 > 93 95 O 0.33333333333333 0.66666666666667 0.27986794323052 15.999 > 93 96 O 0.83333333333333 0.66666666666667 0.27986794323052 15.999 > 93 97 O 0.00000000000000 0.35342104317694 0.04909535941500 15.999 > 97 98 O 0.50000000000000 0.35342104317694 0.04909535941500 15.999 > 97 99 O 0.00000000000000 0.85342104317694 0.04909535941500 15.999 > 97 100 O 0.50000000000000 0.85342104317694 0.04909535941500 15.999 > 97 101 O 0.14657895682306 0.00000000000000 0.54909535941500 15.999 > 101 102 O 0.64657895682306 0.00000000000000 0.54909535941500 15.999 > 101 103 O 0.14657895682306 0.50000000000000 0.54909535941500 15.999 > 101 104 O 0.64657895682306 0.50000000000000 0.54909535941500 15.999 > 101 105 O 0.00000000000000 0.14657895682306 0.54909535941500 15.999 > 105 106 O 0.50000000000000 0.14657895682306 0.54909535941500 15.999 > 105 107 O 0.00000000000000 0.64657895682306 0.54909535941500 15.999 > 105 108 O 0.50000000000000 0.64657895682306 0.54909535941500 15.999 > 105 109 O 0.16666666666667 0.33333333333333 0.27986794323052 15.999 > 109 110 O 0.66666666666667 0.33333333333333 0.27986794323052 15.999 > 109 111 O 0.16666666666667 0.83333333333333 0.27986794323052 15.999 > 109 112 O 0.66666666666667 0.83333333333333 0.27986794323052 15.999 > 109 113 O 0.16666666666667 0.33333333333333 0.77986794323052 15.999 > 113 114 O 0.66666666666667 0.33333333333333 0.77986794323052 15.999 > 113 115 O 0.16666666666667 0.83333333333333 0.77986794323052 15.999 > 113 116 O 0.66666666666667 0.83333333333333 0.77986794323052 15.999 > 113 117 O 0.35342104317694 0.00000000000000 0.04909535941500 15.999 > 117 118 O 0.85342104317694 0.00000000000000 0.04909535941500 15.999 > 117 119 O 0.35342104317694 0.50000000000000 0.04909535941500 15.999 > 117 120 O 0.85342104317694 0.50000000000000 0.04909535941500 15.999 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2775994 0.0000000 0.0000000 0.0000000 3.2775994 0.0000000 0.0000000 0.0000000 3.2739735 -------------------------- Born effective charges -------------------------- 1 Na 0.9179332 -0.0127899 0.0297346 -0.0127899 0.9031646 0.0515018 -0.0288467 -0.0499639 1.0060260 2 Na 0.8905355 0.0797808 -0.0541912 0.0797808 0.9826584 -0.0938618 -0.0375605 -0.0650567 0.7819762 3 Na 0.8905355 0.0797808 0.0541912 0.0797808 0.9826584 0.0938618 0.0375605 0.0650567 0.7819762 4 Na 0.9179332 -0.0127899 -0.0297346 -0.0127899 0.9031646 -0.0515018 0.0288467 0.0499639 1.0060260 5 Na 1.0298310 0.1265225 -0.0000000 -0.1265225 1.0298310 0.0000000 0.0000000 0.0000000 1.0805031 6 Na 1.0298310 -0.1265225 -0.0000000 0.1265225 1.0298310 0.0000000 0.0000000 0.0000000 1.0805031 7 Na 0.9179332 0.0127899 0.0297346 0.0127899 0.9031646 -0.0515018 -0.0288467 0.0499639 1.0060260 8 Na 0.8905355 -0.0797808 -0.0541912 -0.0797808 0.9826584 0.0938618 -0.0375605 0.0650567 0.7819762 9 Na 0.8905355 -0.0797808 0.0541912 -0.0797808 0.9826584 -0.0938618 0.0375605 -0.0650567 0.7819762 10 Na 0.8957804 0.0000000 0.0594692 0.0000000 0.9253175 0.0000000 -0.0576934 0.0000000 1.0060260 11 Na 0.9179332 0.0127899 -0.0297346 0.0127899 0.9031646 0.0515018 0.0288467 -0.0499639 1.0060260 12 Na 1.0287199 -0.0000000 -0.1083823 0.0000000 0.8444740 0.0000000 -0.0751210 0.0000000 0.7819762 13 Na 1.0298310 0.1265225 -0.0000000 -0.1265225 1.0298310 0.0000000 0.0000000 0.0000000 1.0805031 14 Na 1.0298310 -0.1265225 -0.0000000 0.1265225 1.0298310 0.0000000 0.0000000 0.0000000 1.0805031 15 Na 1.0287199 -0.0000000 0.1083823 0.0000000 0.8444740 0.0000000 0.0751210 -0.0000000 0.7819762 16 Na 0.8957804 0.0000000 -0.0594692 0.0000000 0.9253175 0.0000000 0.0576934 -0.0000000 1.0060260 17 Sn 2.6744627 0.0000000 -0.0000000 0.0000000 2.6744627 0.0000000 0.0000000 0.0000000 2.7215320 18 Sn 2.6744627 0.0000000 -0.0000000 0.0000000 2.6744627 0.0000000 0.0000000 0.0000000 2.7215320 19 O -1.5639401 -0.2937227 -0.1231373 -0.2937227 -1.9031019 -0.2132800 -0.1148010 -0.1988412 -1.6038916 20 O -1.5639401 -0.2937227 0.1231373 -0.2937227 -1.9031019 0.2132800 0.1148010 0.1988412 -1.6038916 21 O -1.7766205 -0.0286829 -0.0000000 0.0286829 -1.7766205 0.0000000 0.0000000 0.0000000 -1.6311203 22 O -1.5217582 -0.0000000 -0.0000000 0.0000000 -1.5217582 0.0000000 0.0000000 0.0000000 -2.1726294 23 O -1.5217582 -0.0000000 -0.0000000 0.0000000 -1.5217582 0.0000000 0.0000000 0.0000000 -2.1726294 24 O -1.7766205 0.0286829 -0.0000000 -0.0286829 -1.7766205 0.0000000 0.0000000 0.0000000 -1.6311203 25 O -1.5639401 0.2937227 -0.1231373 0.2937227 -1.9031019 0.2132800 -0.1148010 0.1988412 -1.6038916 26 O -2.0726827 0.0000000 -0.2462746 0.0000000 -1.3943593 0.0000000 -0.2296020 0.0000000 -1.6038916 27 O -1.5639401 0.2937227 0.1231373 0.2937227 -1.9031019 -0.2132800 0.1148010 -0.1988412 -1.6038916 28 O -1.7766205 -0.0286829 -0.0000000 0.0286829 -1.7766205 0.0000000 0.0000000 0.0000000 -1.6311203 29 O -1.7766205 0.0286829 -0.0000000 -0.0286829 -1.7766205 0.0000000 0.0000000 0.0000000 -1.6311203 30 O -2.0726827 0.0000000 0.2462746 0.0000000 -1.3943593 0.0000000 0.2296020 -0.0000000 -1.6038916 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000004 (yyy) -0.00000004 (yyy) -0.00000004 (yyy) 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 ... [ 9 9 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.54, Number of G-points: 313, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 2.045 ( 0.000 0.000 0.000) 0.000 2.045 ( 0.000 -0.000 0.000) 0.000 2.388 ( 0.000 -0.000 -0.000) 0.000 2.388 ( 0.000 0.000 0.000) 0.000 3.053 ( 0.000 -0.000 0.000) 0.000 3.053 ( 0.000 0.000 -0.000) 0.000 3.169 ( 0.000 0.000 -0.000) 0.000 3.297 ( 0.000 -0.000 -0.000) 0.000 3.560 ( 0.000 0.000 0.000) 0.000 3.560 ( 0.000 -0.000 0.000) 0.000 3.940 ( 0.000 0.000 -0.000) 0.000 3.940 ( 0.000 0.000 -0.000) 0.000 3.951 ( 0.000 0.000 0.000) 0.000 3.992 ( 0.000 0.000 -0.000) 0.000 4.127 ( 0.000 -0.000 -0.000) 0.000 4.597 ( -0.000 -0.000 0.000) 0.000 4.715 ( 0.000 0.000 -0.000) 0.000 4.857 ( 0.000 0.000 0.000) 0.000 4.857 ( 0.000 -0.000 0.000) 0.000 4.891 ( 0.000 0.000 0.000) 0.000 4.891 ( -0.000 0.000 -0.000) 0.000 5.172 ( 0.000 -0.000 0.000) 0.000 5.291 ( 0.000 0.000 0.000) 0.000 5.291 ( 0.000 0.000 0.000) 0.000 5.425 ( 0.000 0.000 0.000) 0.000 5.425 ( 0.000 0.000 0.000) 0.000 5.657 ( 0.000 0.000 0.000) 0.000 5.795 ( 0.000 0.000 0.000) 0.000 5.795 ( 0.000 -0.000 -0.000) 0.000 5.855 ( 0.000 -0.000 0.000) 0.000 5.886 ( 0.000 -0.000 0.000) 0.000 5.886 ( 0.000 0.000 0.000) 0.000 5.906 ( 0.000 0.000 -0.000) 0.000 5.906 ( -0.000 0.000 0.000) 0.000 6.048 ( 0.000 0.000 -0.000) 0.000 6.238 ( 0.000 0.000 0.000) 0.000 6.238 ( 0.000 0.000 -0.000) 0.000 6.480 ( -0.000 0.000 -0.000) 0.000 6.834 ( -0.000 -0.000 0.000) 0.000 6.834 ( -0.000 -0.000 0.000) 0.000 7.019 ( 0.000 0.000 -0.000) 0.000 7.101 ( 0.000 0.000 -0.000) 0.000 7.101 ( 0.000 0.000 0.000) 0.000 7.101 ( 0.000 -0.000 0.000) 0.000 7.242 ( -0.000 0.000 -0.000) 0.000 7.242 ( 0.000 -0.000 -0.000) 0.000 7.351 ( -0.000 0.000 0.000) 0.000 7.705 ( -0.000 -0.000 0.000) 0.000 7.787 ( -0.000 0.000 0.000) 0.000 7.787 ( 0.000 0.000 -0.000) 0.000 8.051 ( 0.000 0.000 -0.000) 0.000 8.066 ( -0.000 0.000 -0.000) 0.000 8.127 ( 0.000 0.000 0.000) 0.000 8.127 ( -0.000 0.000 0.000) 0.000 8.196 ( 0.000 -0.000 0.000) 0.000 8.196 ( 0.000 0.000 0.000) 0.000 8.519 ( 0.000 0.000 0.000) 0.000 8.706 ( 0.000 -0.000 -0.000) 0.000 8.752 ( -0.000 0.000 0.000) 0.000 8.916 ( 0.000 0.000 -0.000) 0.000 8.916 ( -0.000 0.000 -0.000) 0.000 9.090 ( 0.000 -0.000 0.000) 0.000 9.090 ( 0.000 -0.000 0.000) 0.000 9.535 ( -0.000 0.000 0.000) 0.000 9.535 ( -0.000 0.000 0.000) 0.000 9.647 ( 0.000 -0.000 0.000) 0.000 9.722 ( -0.000 -0.000 -0.000) 0.000 9.722 ( -0.000 -0.000 0.000) 0.000 10.120 ( 0.000 -0.000 0.000) 0.000 10.120 ( 0.000 0.000 0.000) 0.000 10.142 ( -0.000 0.000 0.000) 0.000 10.142 ( 0.000 -0.000 -0.000) 0.000 10.433 ( 0.000 -0.000 0.000) 0.000 10.681 ( 0.000 0.000 0.000) 0.000 10.681 ( 0.000 0.000 0.000) 0.000 10.734 ( 0.000 -0.000 -0.000) 0.000 10.734 ( 0.000 -0.000 0.000) 0.000 11.106 ( 0.000 0.000 0.000) 0.000 11.781 ( 0.000 -0.000 -0.000) 0.000 16.762 ( -0.000 -0.000 0.000) 0.000 17.640 ( 0.000 0.000 -0.000) 0.000 18.071 ( 0.000 -0.000 0.000) 0.000 18.071 ( 0.000 0.000 0.000) 0.000 18.073 ( -0.000 0.000 0.000) 0.000 18.073 ( 0.000 0.000 0.000) 0.000 18.827 ( 0.000 0.000 0.000) 0.000 18.953 ( -0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 24.872 14.360 0.000) 28.719 0.632 ( 27.244 15.729 0.000) 31.458 1.036 ( 43.552 25.145 0.000) 50.289 2.103 ( 4.816 2.781 0.000) 5.561 2.114 ( 4.576 2.642 0.000) 5.284 2.416 ( 3.966 2.289 0.000) 4.579 2.437 ( 4.002 2.311 0.000) 4.621 3.030 ( -1.684 -0.972 0.000) 1.945 3.157 ( -0.167 -0.097 0.000) 0.193 3.273 ( 6.598 3.809 0.000) 7.618 3.347 ( 1.698 0.980 0.000) 1.961 3.616 ( 4.701 2.714 0.000) 5.429 3.617 ( 2.799 1.616 0.000) 3.232 3.845 ( -1.422 -0.821 0.000) 1.643 3.978 ( 1.603 0.925 0.000) 1.851 4.041 ( 6.355 3.669 0.000) 7.339 4.066 ( -4.306 -2.486 0.000) 4.972 4.090 ( 1.761 1.017 0.000) 2.034 4.476 ( -6.720 -3.880 0.000) 7.760 4.583 ( -6.764 -3.905 0.000) 7.810 4.749 ( -9.332 -5.388 0.000) 10.776 4.848 ( -4.305 -2.485 0.000) 4.971 4.865 ( -2.157 -1.246 0.000) 2.491 4.926 ( 1.058 0.611 0.000) 1.222 5.089 ( -15.160 -8.753 0.000) 17.505 5.150 ( -1.135 -0.655 0.000) 1.311 5.317 ( -13.882 -8.015 0.000) 16.030 5.384 ( 8.422 4.862 0.000) 9.725 5.540 ( 7.544 4.356 0.000) 8.711 5.614 ( -12.833 -7.409 0.000) 14.818 5.625 ( -1.932 -1.115 0.000) 2.231 5.652 ( -9.306 -5.373 0.000) 10.746 5.773 ( -1.690 -0.976 0.000) 1.951 5.894 ( 0.537 0.310 0.000) 0.620 5.950 ( 3.458 1.997 0.000) 3.993 6.083 ( 11.323 6.538 0.000) 13.075 6.217 ( 2.437 1.407 0.000) 2.814 6.284 ( 3.619 2.089 0.000) 4.179 6.295 ( 4.136 2.388 0.000) 4.776 6.380 ( 14.889 8.596 0.000) 17.192 6.414 ( -4.080 -2.356 0.000) 4.712 6.731 ( -7.779 -4.491 0.000) 8.982 6.866 ( 0.287 0.166 0.000) 0.331 6.978 ( -8.991 -5.191 0.000) 10.382 6.990 ( -3.641 -2.102 0.000) 4.204 7.066 ( -3.253 -1.878 0.000) 3.756 7.073 ( -1.808 -1.044 0.000) 2.088 7.231 ( 0.582 0.336 0.000) 0.672 7.308 ( 5.382 3.107 0.000) 6.214 7.434 ( 3.920 2.263 0.000) 4.526 7.691 ( -2.349 -1.356 0.000) 2.712 7.772 ( -1.355 -0.782 0.000) 1.564 7.783 ( 0.263 0.152 0.000) 0.303 7.935 ( -9.280 -5.358 0.000) 10.715 7.952 ( -7.984 -4.610 0.000) 9.219 8.096 ( -1.830 -1.056 0.000) 2.113 8.122 ( -2.341 -1.352 0.000) 2.704 8.221 ( 2.386 1.378 0.000) 2.755 8.254 ( 3.564 2.058 0.000) 4.115 8.530 ( 0.734 0.424 0.000) 0.847 8.633 ( -5.932 -3.425 0.000) 6.850 8.794 ( 3.093 1.786 0.000) 3.572 8.916 ( 2.182 1.260 0.000) 2.519 9.088 ( 0.453 0.261 0.000) 0.523 9.226 ( 8.065 4.656 0.000) 9.312 9.385 ( -7.086 -4.091 0.000) 8.182 9.568 ( 0.349 0.202 0.000) 0.404 9.569 ( 2.789 1.610 0.000) 3.220 9.652 ( -0.998 -0.576 0.000) 1.152 9.767 ( 3.576 2.064 0.000) 4.129 9.784 ( 1.980 1.143 0.000) 2.286 10.048 ( -4.693 -2.710 0.000) 5.419 10.071 ( -4.957 -2.862 0.000) 5.724 10.093 ( -3.653 -2.109 0.000) 4.218 10.401 ( -2.870 -1.657 0.000) 3.313 10.774 ( 6.799 3.925 0.000) 7.850 10.787 ( 7.667 4.426 0.000) 8.853 10.804 ( 5.704 3.293 0.000) 6.587 10.841 ( 7.915 4.570 0.000) 9.139 11.051 ( -4.514 -2.606 0.000) 5.212 11.769 ( -0.623 -0.360 0.000) 0.719 11.904 ( 0.656 0.379 0.000) 0.758 16.752 ( -0.789 -0.456 0.000) 0.911 17.494 ( -9.184 -5.302 0.000) 10.605 18.088 ( 1.318 0.761 0.000) 1.522 18.089 ( 1.584 0.914 0.000) 1.829 18.229 ( 10.103 5.833 0.000) 11.666 18.834 ( 0.565 0.326 0.000) 0.652 18.923 ( -0.381 -0.220 0.000) 0.440 18.938 ( -1.111 -0.641 0.000) 1.283 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( 24.191 13.967 0.000) 27.933 1.250 ( 26.232 15.145 0.000) 30.290 1.956 ( 33.785 19.506 0.000) 39.012 2.222 ( 5.347 3.087 0.000) 6.174 2.257 ( 8.399 4.849 0.000) 9.699 2.566 ( 7.924 4.575 0.000) 9.149 2.580 ( 8.413 4.857 0.000) 9.715 2.992 ( -1.437 -0.830 0.000) 1.660 3.229 ( 6.499 3.752 0.000) 7.505 3.340 ( -2.319 -1.339 0.000) 2.678 3.342 ( -1.742 -1.006 0.000) 2.011 3.585 ( -4.707 -2.718 0.000) 5.435 3.740 ( 5.062 2.923 0.000) 5.845 3.894 ( -0.236 -0.136 0.000) 0.272 3.938 ( -13.590 -7.846 0.000) 15.693 4.008 ( 0.096 0.055 0.000) 0.111 4.031 ( 3.498 2.020 0.000) 4.039 4.227 ( 8.587 4.958 0.000) 9.916 4.393 ( 1.594 0.920 0.000) 1.840 4.420 ( -17.874 -10.319 0.000) 20.639 4.598 ( 7.044 4.067 0.000) 8.133 4.618 ( -14.896 -8.600 0.000) 17.200 4.810 ( -0.610 -0.352 0.000) 0.704 4.839 ( -4.491 -2.593 0.000) 5.186 4.914 ( -0.298 -0.172 0.000) 0.344 5.018 ( -10.427 -6.020 0.000) 12.040 5.122 ( -1.510 -0.872 0.000) 1.744 5.265 ( -14.759 -8.521 0.000) 17.042 5.455 ( -8.620 -4.977 0.000) 9.954 5.614 ( 8.494 4.904 0.000) 9.807 5.643 ( 1.287 0.743 0.000) 1.486 5.674 ( 1.455 0.840 0.000) 1.680 5.737 ( 0.051 0.029 0.000) 0.059 5.897 ( 0.789 0.456 0.000) 0.911 6.054 ( 4.597 2.654 0.000) 5.308 6.163 ( -10.972 -6.335 0.000) 12.670 6.275 ( 2.084 1.203 0.000) 2.406 6.314 ( 7.184 4.147 0.000) 8.295 6.372 ( 3.051 1.762 0.000) 3.523 6.408 ( 0.164 0.094 0.000) 0.189 6.532 ( -7.714 -4.454 0.000) 8.908 6.641 ( 4.785 2.763 0.000) 5.526 6.777 ( -6.968 -4.023 0.000) 8.046 6.868 ( -1.901 -1.098 0.000) 2.195 6.934 ( 4.351 2.512 0.000) 5.024 6.998 ( -1.715 -0.990 0.000) 1.980 7.061 ( 0.247 0.143 0.000) 0.286 7.212 ( -2.993 -1.728 0.000) 3.456 7.406 ( 1.853 1.070 0.000) 2.140 7.481 ( -0.709 -0.409 0.000) 0.819 7.606 ( -3.589 -2.072 0.000) 4.144 7.665 ( -10.048 -5.801 0.000) 11.603 7.719 ( -9.698 -5.599 0.000) 11.198 7.760 ( -4.237 -2.446 0.000) 4.892 7.788 ( -0.450 -0.260 0.000) 0.520 8.037 ( -4.659 -2.690 0.000) 5.380 8.068 ( -0.184 -0.106 0.000) 0.212 8.317 ( 5.868 3.388 0.000) 6.776 8.336 ( 3.363 1.942 0.000) 3.883 8.542 ( -0.152 -0.088 0.000) 0.175 8.574 ( 1.114 0.643 0.000) 1.286 8.752 ( -4.286 -2.474 0.000) 4.949 8.949 ( -1.939 -1.120 0.000) 2.239 9.220 ( 10.785 6.227 0.000) 12.453 9.224 ( -5.679 -3.279 0.000) 6.558 9.395 ( 5.570 3.216 0.000) 6.431 9.572 ( -0.065 -0.038 0.000) 0.075 9.599 ( -2.500 -1.443 0.000) 2.887 9.648 ( 3.643 2.103 0.000) 4.207 9.844 ( 2.780 1.605 0.000) 3.210 9.861 ( 3.656 2.111 0.000) 4.222 9.956 ( -2.439 -1.408 0.000) 2.817 9.956 ( -4.652 -2.686 0.000) 5.372 10.006 ( -3.415 -1.972 0.000) 3.943 10.302 ( -5.494 -3.172 0.000) 6.344 10.838 ( -7.119 -4.110 0.000) 8.220 10.942 ( 7.156 4.131 0.000) 8.263 10.965 ( 7.364 4.252 0.000) 8.503 11.041 ( 7.213 4.165 0.000) 8.329 11.051 ( 9.490 5.479 0.000) 10.958 11.765 ( 0.241 0.139 0.000) 0.279 11.925 ( 1.090 0.629 0.000) 1.259 16.729 ( -1.194 -0.689 0.000) 1.378 17.294 ( -7.625 -4.402 0.000) 8.804 18.132 ( 2.365 1.365 0.000) 2.730 18.141 ( 2.811 1.623 0.000) 3.246 18.444 ( 7.708 4.450 0.000) 8.901 18.850 ( 0.690 0.398 0.000) 0.796 18.909 ( -0.776 -0.448 0.000) 0.896 18.911 ( -0.989 -0.571 0.000) 1.142 ======================= Grid point 3 (4/36) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( 22.226 12.832 0.000) 25.664 1.828 ( 23.320 13.464 0.000) 26.927 2.375 ( 7.508 4.335 0.000) 8.669 2.393 ( 6.499 3.752 0.000) 7.504 2.482 ( 8.890 5.133 0.000) 10.265 2.718 ( 2.590 1.495 0.000) 2.990 2.911 ( 18.206 10.511 0.000) 21.022 2.959 ( -1.993 -1.151 0.000) 2.301 3.219 ( -5.521 -3.188 0.000) 6.375 3.240 ( -5.526 -3.191 0.000) 6.381 3.432 ( -9.367 -5.408 0.000) 10.816 3.447 ( 9.934 5.736 0.000) 11.471 3.591 ( -11.972 -6.912 0.000) 13.824 3.798 ( -2.992 -1.728 0.000) 3.455 3.821 ( -4.553 -2.629 0.000) 5.257 3.924 ( -5.835 -3.369 0.000) 6.738 4.113 ( -5.374 -3.103 0.000) 6.205 4.160 ( 5.534 3.195 0.000) 6.390 4.286 ( -11.048 -6.379 0.000) 12.757 4.422 ( 7.891 4.556 0.000) 9.111 4.512 ( 7.218 4.167 0.000) 8.334 4.653 ( -1.754 -1.013 0.000) 2.026 4.751 ( -3.656 -2.111 0.000) 4.221 4.911 ( 0.037 0.021 0.000) 0.042 4.949 ( 3.206 1.851 0.000) 3.702 4.963 ( -10.862 -6.271 0.000) 12.542 5.012 ( 10.209 5.894 0.000) 11.788 5.116 ( 6.173 3.564 0.000) 7.127 5.247 ( -8.435 -4.870 0.000) 9.739 5.574 ( -8.376 -4.836 0.000) 9.672 5.649 ( -2.426 -1.401 0.000) 2.802 5.672 ( 0.178 0.103 0.000) 0.205 5.771 ( 1.697 0.980 0.000) 1.959 5.847 ( -14.351 -8.285 0.000) 16.571 6.037 ( 8.413 4.857 0.000) 9.714 6.063 ( -4.492 -2.593 0.000) 5.187 6.270 ( -10.011 -5.780 0.000) 11.559 6.313 ( -0.557 -0.322 0.000) 0.643 6.389 ( -1.460 -0.843 0.000) 1.686 6.461 ( 5.469 3.158 0.000) 6.315 6.477 ( 3.232 1.866 0.000) 3.732 6.690 ( -0.896 -0.517 0.000) 1.034 6.691 ( 2.990 1.727 0.000) 3.453 6.868 ( 0.667 0.385 0.000) 0.770 7.020 ( 3.603 2.080 0.000) 4.160 7.067 ( 1.623 0.937 0.000) 1.874 7.099 ( 6.507 3.757 0.000) 7.514 7.104 ( -5.497 -3.174 0.000) 6.347 7.305 ( -12.242 -7.068 0.000) 14.136 7.392 ( -2.510 -1.449 0.000) 2.898 7.454 ( -8.140 -4.700 0.000) 9.399 7.553 ( -5.396 -3.115 0.000) 6.231 7.558 ( -1.029 -0.594 0.000) 1.188 7.692 ( -1.785 -1.030 0.000) 2.061 7.761 ( -1.558 -0.899 0.000) 1.799 7.924 ( -4.651 -2.685 0.000) 5.371 8.086 ( 1.348 0.778 0.000) 1.556 8.402 ( 2.384 1.377 0.000) 2.753 8.464 ( 5.522 3.188 0.000) 6.376 8.520 ( -0.887 -0.512 0.000) 1.024 8.640 ( -5.119 -2.956 0.000) 5.911 8.657 ( 5.072 2.928 0.000) 5.857 8.889 ( -2.408 -1.390 0.000) 2.780 9.134 ( -2.074 -1.197 0.000) 2.395 9.467 ( -0.438 -0.253 0.000) 0.505 9.472 ( 9.673 5.585 0.000) 11.170 9.537 ( 0.360 0.208 0.000) 0.416 9.613 ( 2.003 1.156 0.000) 2.313 9.722 ( 2.556 1.476 0.000) 2.952 9.855 ( -4.383 -2.530 0.000) 5.061 9.884 ( -0.192 -0.111 0.000) 0.222 9.897 ( 1.501 0.866 0.000) 1.733 9.928 ( -2.000 -1.155 0.000) 2.309 9.999 ( 3.358 1.939 0.000) 3.878 10.169 ( -5.347 -3.087 0.000) 6.174 10.634 ( -9.195 -5.309 0.000) 10.617 11.086 ( 5.020 2.898 0.000) 5.797 11.115 ( 5.290 3.054 0.000) 6.108 11.201 ( 5.757 3.324 0.000) 6.647 11.263 ( 8.172 4.718 0.000) 9.436 11.771 ( 0.022 0.012 0.000) 0.025 11.951 ( 1.066 0.616 0.000) 1.231 16.702 ( -1.033 -0.596 0.000) 1.193 17.152 ( -4.649 -2.684 0.000) 5.368 18.191 ( 2.578 1.489 0.000) 2.977 18.211 ( 3.015 1.740 0.000) 3.481 18.568 ( 3.093 1.786 0.000) 3.572 18.854 ( -0.655 -0.378 0.000) 0.756 18.897 ( 0.053 0.031 0.000) 0.061 18.901 ( 0.130 0.075 0.000) 0.150 ======================= Grid point 4 (5/36) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.135 ( 15.105 8.721 0.000) 17.441 2.280 ( 14.165 8.178 0.000) 16.357 2.435 ( -1.429 -0.825 0.000) 1.650 2.518 ( 2.753 1.590 0.000) 3.179 2.678 ( 8.338 4.814 0.000) 9.628 2.707 ( -1.953 -1.128 0.000) 2.255 2.864 ( -5.477 -3.162 0.000) 6.324 2.894 ( -10.258 -5.922 0.000) 11.845 3.146 ( -1.893 -1.093 0.000) 2.186 3.196 ( -6.662 -3.846 0.000) 7.692 3.404 ( 11.814 6.821 0.000) 13.641 3.473 ( -1.010 -0.583 0.000) 1.167 3.544 ( -3.609 -2.084 0.000) 4.167 3.671 ( -0.665 -0.384 0.000) 0.768 3.722 ( -3.035 -1.752 0.000) 3.505 3.802 ( -7.347 -4.242 0.000) 8.484 4.066 ( 0.109 0.063 0.000) 0.125 4.226 ( 3.571 2.061 0.000) 4.123 4.261 ( 2.678 1.546 0.000) 3.093 4.565 ( 2.182 1.260 0.000) 2.520 4.589 ( -0.799 -0.461 0.000) 0.923 4.717 ( 6.992 4.037 0.000) 8.074 4.743 ( 1.023 0.590 0.000) 1.181 4.789 ( -2.950 -1.703 0.000) 3.407 4.890 ( -0.052 -0.030 0.000) 0.060 4.924 ( -4.381 -2.529 0.000) 5.059 5.149 ( 6.788 3.919 0.000) 7.839 5.162 ( 2.069 1.195 0.000) 2.390 5.303 ( -3.751 -2.165 0.000) 4.331 5.434 ( -15.084 -8.709 0.000) 17.418 5.436 ( 0.830 0.479 0.000) 0.959 5.691 ( 7.104 4.101 0.000) 8.203 5.749 ( 1.392 0.803 0.000) 1.607 5.777 ( -1.432 -0.827 0.000) 1.654 5.949 ( -2.175 -1.256 0.000) 2.511 6.019 ( -7.845 -4.529 0.000) 9.058 6.128 ( -1.880 -1.085 0.000) 2.171 6.313 ( -0.077 -0.044 0.000) 0.088 6.360 ( -0.376 -0.217 0.000) 0.434 6.559 ( 2.546 1.470 0.000) 2.940 6.573 ( 3.230 1.865 0.000) 3.730 6.687 ( -0.326 -0.188 0.000) 0.376 6.772 ( 2.877 1.661 0.000) 3.322 6.865 ( -0.657 -0.379 0.000) 0.759 6.982 ( -2.292 -1.323 0.000) 2.646 7.063 ( -4.895 -2.826 0.000) 5.652 7.126 ( 3.066 1.770 0.000) 3.540 7.187 ( 6.476 3.739 0.000) 7.478 7.210 ( 2.393 1.382 0.000) 2.764 7.298 ( -4.419 -2.551 0.000) 5.103 7.311 ( -3.557 -2.053 0.000) 4.107 7.396 ( -7.609 -4.393 0.000) 8.787 7.541 ( -0.480 -0.277 0.000) 0.554 7.676 ( -0.114 -0.066 0.000) 0.132 7.722 ( -1.461 -0.844 0.000) 1.687 7.852 ( -1.366 -0.789 0.000) 1.577 8.114 ( 0.809 0.467 0.000) 0.934 8.454 ( 2.350 1.357 0.000) 2.713 8.475 ( -0.874 -0.505 0.000) 1.009 8.531 ( -3.939 -2.274 0.000) 4.549 8.579 ( 2.332 1.346 0.000) 2.692 8.764 ( 3.082 1.779 0.000) 3.558 8.852 ( -0.802 -0.463 0.000) 0.927 9.114 ( -0.093 -0.054 0.000) 0.107 9.424 ( -1.497 -0.864 0.000) 1.728 9.598 ( 3.620 2.090 0.000) 4.180 9.627 ( 3.387 1.955 0.000) 3.911 9.656 ( 1.563 0.903 0.000) 1.805 9.739 ( -5.446 -3.144 0.000) 6.288 9.758 ( 0.549 0.317 0.000) 0.634 9.885 ( -0.435 -0.251 0.000) 0.503 9.910 ( 0.830 0.479 0.000) 0.958 9.911 ( -0.075 -0.043 0.000) 0.086 10.076 ( 2.698 1.558 0.000) 3.115 10.088 ( -1.496 -0.864 0.000) 1.728 10.453 ( -5.368 -3.099 0.000) 6.198 11.165 ( 1.769 1.022 0.000) 2.043 11.198 ( 1.859 1.073 0.000) 2.146 11.292 ( 2.036 1.175 0.000) 2.351 11.403 ( 3.468 2.002 0.000) 4.005 11.764 ( -0.405 -0.234 0.000) 0.467 11.970 ( 0.455 0.263 0.000) 0.525 16.685 ( -0.403 -0.233 0.000) 0.466 17.081 ( -1.543 -0.891 0.000) 1.781 18.238 ( 1.223 0.706 0.000) 1.412 18.266 ( 1.404 0.811 0.000) 1.622 18.603 ( 0.400 0.231 0.000) 0.462 18.833 ( -0.702 -0.405 0.000) 0.810 18.904 ( 0.254 0.147 0.000) 0.293 18.910 ( 0.362 0.209 0.000) 0.417 ======================= Grid point 10 (6/36) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( 13.407 23.221 0.000) 26.814 1.087 ( 15.381 26.640 0.000) 30.762 1.744 ( 22.504 38.977 0.000) 45.007 2.192 ( 2.818 4.880 0.000) 5.635 2.197 ( 3.686 6.385 0.000) 7.372 2.524 ( 3.494 6.052 0.000) 6.988 2.539 ( 5.636 9.762 0.000) 11.273 3.001 ( -1.002 -1.736 0.000) 2.005 3.150 ( 0.668 1.157 0.000) 1.336 3.357 ( 0.034 0.060 0.000) 0.069 3.402 ( 2.603 4.509 0.000) 5.206 3.575 ( -1.370 -2.373 0.000) 2.740 3.741 ( 1.880 3.256 0.000) 3.760 3.840 ( 1.560 2.703 0.000) 3.121 3.984 ( -2.774 -4.805 0.000) 5.548 4.008 ( -6.215 -10.765 0.000) 12.431 4.108 ( 3.140 5.439 0.000) 6.281 4.111 ( 3.723 6.448 0.000) 7.445 4.446 ( 1.597 2.766 0.000) 3.194 4.478 ( -2.145 -3.714 0.000) 4.289 4.616 ( -5.545 -9.604 0.000) 11.090 4.699 ( -8.866 -15.356 0.000) 17.732 4.729 ( -3.828 -6.631 0.000) 7.657 4.921 ( -2.629 -4.554 0.000) 5.258 4.921 ( -0.307 -0.531 0.000) 0.613 5.110 ( -4.345 -7.526 0.000) 8.690 5.137 ( -2.106 -3.648 0.000) 4.212 5.325 ( -8.321 -14.413 0.000) 16.643 5.492 ( -5.017 -8.689 0.000) 10.034 5.561 ( 3.708 6.422 0.000) 7.416 5.628 ( 2.139 3.705 0.000) 4.279 5.676 ( 3.309 5.732 0.000) 6.619 5.739 ( -1.139 -1.973 0.000) 2.278 5.917 ( 0.488 0.845 0.000) 0.976 6.017 ( 2.534 4.388 0.000) 5.067 6.259 ( 4.792 8.300 0.000) 9.584 6.273 ( 0.644 1.115 0.000) 1.288 6.278 ( 1.308 2.266 0.000) 2.617 6.306 ( -3.824 -6.624 0.000) 7.648 6.415 ( 2.709 4.692 0.000) 5.418 6.497 ( -3.366 -5.830 0.000) 6.732 6.668 ( 2.630 4.555 0.000) 5.260 6.849 ( -2.768 -4.794 0.000) 5.536 6.865 ( -2.215 -3.836 0.000) 4.429 6.933 ( -1.249 -2.164 0.000) 2.499 6.995 ( -0.231 -0.400 0.000) 0.462 7.011 ( -2.677 -4.637 0.000) 5.354 7.300 ( 1.648 2.855 0.000) 3.297 7.331 ( -0.552 -0.955 0.000) 1.103 7.487 ( 1.056 1.829 0.000) 2.112 7.646 ( -1.887 -3.268 0.000) 3.773 7.726 ( -5.505 -9.534 0.000) 11.009 7.733 ( -2.669 -4.623 0.000) 5.338 7.794 ( -2.156 -3.734 0.000) 4.312 7.836 ( -2.621 -4.539 0.000) 5.242 8.012 ( -2.354 -4.077 0.000) 4.708 8.135 ( -0.292 -0.506 0.000) 0.585 8.269 ( 2.384 4.130 0.000) 4.768 8.314 ( 1.991 3.449 0.000) 3.982 8.519 ( -2.207 -3.823 0.000) 4.415 8.540 ( 0.163 0.282 0.000) 0.326 8.853 ( -0.296 -0.513 0.000) 0.592 9.010 ( 4.442 7.694 0.000) 8.884 9.043 ( -1.350 -2.339 0.000) 2.701 9.290 ( -3.152 -5.459 0.000) 6.303 9.368 ( 4.223 7.315 0.000) 8.446 9.517 ( 0.450 0.779 0.000) 0.900 9.610 ( -1.477 -2.558 0.000) 2.954 9.686 ( 2.117 3.666 0.000) 4.233 9.819 ( 1.919 3.324 0.000) 3.838 9.840 ( 2.301 3.986 0.000) 4.603 9.958 ( -2.632 -4.559 0.000) 5.264 9.994 ( -2.762 -4.784 0.000) 5.524 10.026 ( -2.104 -3.645 0.000) 4.209 10.334 ( -2.888 -5.003 0.000) 5.777 10.859 ( -0.002 -0.003 0.000) 0.004 10.919 ( 4.050 7.014 0.000) 8.099 10.935 ( 5.253 9.098 0.000) 10.506 10.978 ( 0.280 0.484 0.000) 0.559 11.003 ( 5.637 9.764 0.000) 11.274 11.759 ( -0.151 -0.261 0.000) 0.301 11.920 ( 0.557 0.965 0.000) 1.114 16.736 ( -0.661 -1.145 0.000) 1.322 17.343 ( -4.828 -8.363 0.000) 9.657 18.110 ( 1.252 2.168 0.000) 2.503 18.138 ( 1.760 3.048 0.000) 3.520 18.391 ( 4.970 8.608 0.000) 9.940 18.846 ( 0.394 0.682 0.000) 0.787 18.909 ( -0.626 -1.083 0.000) 1.251 18.921 ( -0.556 -0.963 0.000) 1.112 ======================= Grid point 11 (7/36) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 18.483 17.109 0.000) 25.186 1.631 ( 18.651 21.579 0.000) 28.522 2.294 ( 6.025 7.838 0.000) 9.887 2.350 ( 7.245 5.265 0.000) 8.956 2.421 ( 10.597 18.672 0.000) 21.470 2.674 ( 7.537 5.758 0.000) 9.485 2.749 ( 7.687 9.268 0.000) 12.041 2.966 ( -0.722 -1.858 0.000) 1.994 3.202 ( 2.678 -2.064 0.000) 3.381 3.307 ( -4.365 -1.609 0.000) 4.652 3.450 ( 0.047 7.203 0.000) 7.203 3.515 ( -4.003 -2.573 0.000) 4.759 3.659 ( -11.870 -17.909 0.000) 21.486 3.771 ( 2.460 -2.172 0.000) 3.282 3.860 ( -3.643 -3.316 0.000) 4.927 3.952 ( 5.007 -1.407 0.000) 5.201 4.102 ( -11.036 -3.215 0.000) 11.495 4.239 ( -0.813 -4.113 0.000) 4.193 4.317 ( 3.593 3.715 0.000) 5.169 4.406 ( -10.598 -7.487 0.000) 12.976 4.497 ( 0.051 3.414 0.000) 3.414 4.625 ( 1.746 -9.177 0.000) 9.342 4.648 ( 5.309 -1.029 0.000) 5.407 4.897 ( 2.373 2.108 0.000) 3.174 4.953 ( 0.852 3.000 0.000) 3.118 4.998 ( -1.524 2.314 0.000) 2.771 5.065 ( -5.211 -3.104 0.000) 6.066 5.135 ( 0.007 3.984 0.000) 3.984 5.283 ( -6.823 -11.970 0.000) 13.778 5.616 ( -2.857 -5.643 0.000) 6.325 5.636 ( 0.901 0.789 0.000) 1.197 5.732 ( -0.465 0.362 0.000) 0.590 5.791 ( -1.417 5.842 0.000) 6.012 5.975 ( 4.344 7.505 0.000) 8.671 6.050 ( -4.999 -3.488 0.000) 6.095 6.102 ( -8.867 -1.095 0.000) 8.934 6.272 ( -3.535 -8.400 0.000) 9.113 6.302 ( 1.102 0.929 0.000) 1.441 6.369 ( 2.882 -2.536 0.000) 3.839 6.392 ( 3.626 1.849 0.000) 4.070 6.487 ( 3.057 -1.900 0.000) 3.600 6.685 ( -6.819 0.539 0.000) 6.841 6.754 ( -1.578 1.824 0.000) 2.412 6.827 ( 1.612 -1.760 0.000) 2.387 6.949 ( 2.295 -3.834 0.000) 4.468 7.009 ( 4.910 3.269 0.000) 5.898 7.037 ( 3.352 2.089 0.000) 3.950 7.213 ( -6.495 -2.316 0.000) 6.895 7.342 ( 0.472 -4.349 0.000) 4.375 7.448 ( -7.976 -4.167 0.000) 8.999 7.514 ( -3.971 -7.649 0.000) 8.619 7.564 ( -5.391 -4.312 0.000) 6.904 7.596 ( -1.665 -4.550 0.000) 4.845 7.721 ( -3.298 -3.427 0.000) 4.756 7.815 ( -1.676 3.854 0.000) 4.203 7.944 ( -1.244 -4.793 0.000) 4.951 8.110 ( -2.215 2.565 0.000) 3.389 8.377 ( 2.332 2.196 0.000) 3.204 8.394 ( 6.248 3.750 0.000) 7.287 8.508 ( 1.483 -1.533 0.000) 2.133 8.540 ( 1.264 -1.146 0.000) 1.706 8.809 ( -4.649 3.166 0.000) 5.625 8.937 ( -5.869 -0.276 0.000) 5.876 9.166 ( -0.722 -1.559 0.000) 1.718 9.247 ( 9.462 -2.259 0.000) 9.728 9.478 ( 3.225 1.734 0.000) 3.662 9.544 ( -2.395 -2.805 0.000) 3.688 9.590 ( 3.565 5.057 0.000) 6.187 9.740 ( -0.098 3.738 0.000) 3.739 9.869 ( 0.781 -1.045 0.000) 1.305 9.886 ( -1.981 -1.237 0.000) 2.336 9.912 ( -0.540 0.585 0.000) 0.797 9.930 ( 0.633 -0.293 0.000) 0.697 9.974 ( 0.748 0.520 0.000) 0.912 10.213 ( -4.457 -5.466 0.000) 7.053 10.709 ( -7.192 -8.315 0.000) 10.994 11.064 ( 4.462 6.887 0.000) 8.206 11.084 ( 3.322 7.908 0.000) 8.578 11.147 ( 7.705 5.872 0.000) 9.687 11.192 ( 5.560 7.748 0.000) 9.537 11.761 ( 0.482 -0.492 0.000) 0.689 11.938 ( 0.688 0.332 0.000) 0.764 16.710 ( -0.877 -1.053 0.000) 1.370 17.192 ( -4.330 -5.244 0.000) 6.800 18.168 ( 2.277 2.834 0.000) 3.635 18.210 ( 2.020 4.594 0.000) 5.019 18.529 ( 3.562 3.299 0.000) 4.856 18.849 ( -0.245 -1.186 0.000) 1.211 18.895 ( 0.075 -0.257 0.000) 0.268 18.904 ( -0.342 -0.243 0.000) 0.419 ======================= Grid point 12 (8/36) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( 18.631 12.337 0.000) 22.346 2.124 ( 15.743 14.759 0.000) 21.580 2.430 ( 2.445 2.894 0.000) 3.788 2.545 ( 5.417 8.539 0.000) 10.112 2.580 ( 2.296 5.113 0.000) 5.605 2.758 ( -2.332 1.792 0.000) 2.941 2.864 ( -1.235 -8.104 0.000) 8.197 2.990 ( -0.959 -2.711 0.000) 2.876 3.115 ( -2.047 -5.532 0.000) 5.899 3.265 ( -8.245 -7.940 0.000) 11.446 3.315 ( 3.029 4.800 0.000) 5.676 3.454 ( -1.046 -3.466 0.000) 3.620 3.590 ( 1.679 4.774 0.000) 5.061 3.703 ( -2.784 -6.529 0.000) 7.098 3.784 ( -7.697 -3.512 0.000) 8.460 3.873 ( -1.887 -2.605 0.000) 3.217 3.946 ( -1.435 -7.235 0.000) 7.376 4.211 ( 0.985 0.443 0.000) 1.080 4.321 ( 1.335 8.197 0.000) 8.305 4.465 ( 5.992 -4.204 0.000) 7.320 4.523 ( 5.411 -0.419 0.000) 5.427 4.574 ( -0.738 -5.071 0.000) 5.124 4.709 ( 8.853 -0.752 0.000) 8.884 4.858 ( -5.535 -2.785 0.000) 6.196 4.943 ( -4.433 2.374 0.000) 5.029 5.010 ( -1.642 3.263 0.000) 3.653 5.047 ( -0.145 -5.172 0.000) 5.174 5.179 ( 3.286 6.626 0.000) 7.396 5.357 ( 3.707 13.265 0.000) 13.773 5.439 ( -5.278 -7.474 0.000) 9.149 5.639 ( -4.800 0.857 0.000) 4.876 5.672 ( -4.745 1.456 0.000) 4.963 5.789 ( -3.441 3.512 0.000) 4.917 5.832 ( -4.933 1.190 0.000) 5.075 6.005 ( -4.205 -0.627 0.000) 4.251 6.089 ( -3.344 -5.268 0.000) 6.240 6.170 ( -0.461 4.282 0.000) 4.307 6.280 ( -1.870 -3.766 0.000) 4.205 6.386 ( -0.691 1.011 0.000) 1.225 6.459 ( 5.064 -3.447 0.000) 6.126 6.548 ( 8.517 -6.721 0.000) 10.849 6.566 ( -3.307 -1.148 0.000) 3.501 6.790 ( 0.269 3.327 0.000) 3.338 6.870 ( 1.762 2.817 0.000) 3.323 7.001 ( 7.455 -6.328 0.000) 9.779 7.041 ( -2.826 -0.813 0.000) 2.941 7.124 ( 1.046 0.837 0.000) 1.340 7.139 ( 2.101 1.085 0.000) 2.365 7.222 ( -5.397 -0.859 0.000) 5.465 7.303 ( -4.538 -1.974 0.000) 4.949 7.353 ( -5.138 -4.798 0.000) 7.030 7.471 ( -3.796 -4.078 0.000) 5.571 7.535 ( -1.024 -3.968 0.000) 4.098 7.644 ( 0.158 -4.461 0.000) 4.464 7.806 ( -4.409 3.231 0.000) 5.466 7.876 ( -1.041 -1.977 0.000) 2.234 8.126 ( -0.704 4.420 0.000) 4.476 8.428 ( 1.931 1.401 0.000) 2.386 8.488 ( -1.287 -0.745 0.000) 1.487 8.535 ( 5.121 1.947 0.000) 5.478 8.543 ( -0.394 -2.782 0.000) 2.810 8.793 ( -2.305 5.546 0.000) 6.006 8.865 ( -0.986 -0.687 0.000) 1.202 9.122 ( -1.516 -0.364 0.000) 1.559 9.382 ( 8.020 -5.153 0.000) 9.533 9.481 ( -0.201 -2.542 0.000) 2.550 9.549 ( 3.992 -0.733 0.000) 4.059 9.694 ( 1.521 5.023 0.000) 5.248 9.748 ( -1.240 -0.434 0.000) 1.314 9.809 ( -4.020 -1.041 0.000) 4.152 9.871 ( 1.284 -2.327 0.000) 2.658 9.888 ( 0.208 -0.736 0.000) 0.765 9.967 ( -0.661 5.078 0.000) 5.121 10.034 ( 1.911 0.373 0.000) 1.947 10.115 ( -0.957 -0.743 0.000) 1.212 10.504 ( -6.643 -7.370 0.000) 9.921 11.180 ( 0.949 6.176 0.000) 6.248 11.202 ( 2.251 5.536 0.000) 5.976 11.290 ( 2.161 4.966 0.000) 5.415 11.349 ( 5.578 3.731 0.000) 6.711 11.756 ( 0.133 -1.490 0.000) 1.496 11.950 ( 1.018 -0.848 0.000) 1.325 16.688 ( -0.560 -0.687 0.000) 0.886 17.095 ( -2.193 -2.745 0.000) 3.513 18.234 ( 1.447 3.280 0.000) 3.585 18.288 ( 0.726 5.507 0.000) 5.555 18.580 ( 1.373 -0.913 0.000) 1.649 18.817 ( -0.185 -3.407 0.000) 3.412 18.896 ( 0.304 -0.120 0.000) 0.327 18.913 ( 0.367 1.054 0.000) 1.117 ======================= Grid point 13 (9/36) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.248 ( -0.775 1.343 0.000) 1.551 2.372 ( 0.905 -1.568 0.000) 1.810 2.414 ( -0.919 1.592 0.000) 1.838 2.570 ( -1.754 3.038 0.000) 3.508 2.731 ( -1.343 2.327 0.000) 2.687 2.760 ( 3.505 -6.071 0.000) 7.011 2.789 ( -1.370 2.373 0.000) 2.740 2.805 ( -1.493 2.586 0.000) 2.987 3.107 ( 1.510 -2.615 0.000) 3.019 3.117 ( 1.452 -2.514 0.000) 2.903 3.420 ( 1.995 -3.456 0.000) 3.991 3.474 ( 1.181 -2.045 0.000) 2.362 3.532 ( -0.096 0.167 0.000) 0.193 3.680 ( 2.135 -3.699 0.000) 4.271 3.723 ( -3.540 6.132 0.000) 7.080 3.741 ( 0.558 -0.966 0.000) 1.116 3.939 ( 3.896 -6.748 0.000) 7.792 4.285 ( -0.860 1.489 0.000) 1.719 4.346 ( -0.479 0.829 0.000) 0.957 4.481 ( 5.830 -10.098 0.000) 11.660 4.557 ( 0.842 -1.458 0.000) 1.684 4.605 ( 0.517 -0.896 0.000) 1.034 4.752 ( 3.138 -5.436 0.000) 6.276 4.823 ( -0.623 1.079 0.000) 1.246 4.946 ( -4.547 7.875 0.000) 9.093 5.002 ( -3.975 6.885 0.000) 7.950 5.111 ( 4.800 -8.313 0.000) 9.599 5.189 ( 0.052 -0.090 0.000) 0.104 5.285 ( -2.743 4.751 0.000) 5.486 5.415 ( -3.257 5.642 0.000) 6.514 5.514 ( -3.752 6.498 0.000) 7.503 5.767 ( -1.399 2.423 0.000) 2.798 5.776 ( -0.277 0.480 0.000) 0.555 5.837 ( -3.497 6.057 0.000) 6.994 5.977 ( -0.537 0.930 0.000) 1.074 6.031 ( -4.485 7.768 0.000) 8.969 6.117 ( -0.537 0.930 0.000) 1.073 6.237 ( 2.700 -4.676 0.000) 5.400 6.389 ( -0.956 1.657 0.000) 1.913 6.491 ( 4.051 -7.016 0.000) 8.101 6.529 ( 2.883 -4.994 0.000) 5.767 6.600 ( 4.514 -7.819 0.000) 9.029 6.805 ( -0.160 0.277 0.000) 0.319 6.896 ( -2.060 3.568 0.000) 4.120 6.992 ( 0.419 -0.726 0.000) 0.838 7.071 ( 6.624 -11.474 0.000) 13.249 7.120 ( -3.755 6.504 0.000) 7.510 7.173 ( -1.664 2.882 0.000) 3.327 7.182 ( 1.447 -2.507 0.000) 2.895 7.281 ( 0.360 -0.624 0.000) 0.720 7.285 ( -1.878 3.253 0.000) 3.757 7.363 ( 0.753 -1.305 0.000) 1.507 7.507 ( 1.652 -2.861 0.000) 3.304 7.628 ( 2.606 -4.513 0.000) 5.212 7.768 ( -1.679 2.908 0.000) 3.358 7.866 ( -0.446 0.773 0.000) 0.892 8.146 ( -2.492 4.317 0.000) 4.985 8.469 ( -0.032 0.055 0.000) 0.063 8.481 ( 0.436 -0.755 0.000) 0.872 8.486 ( -0.417 0.722 0.000) 0.834 8.591 ( 0.582 -1.008 0.000) 1.164 8.802 ( -0.192 0.333 0.000) 0.384 8.870 ( -1.846 3.197 0.000) 3.691 9.107 ( 0.444 -0.769 0.000) 0.888 9.412 ( 0.261 -0.452 0.000) 0.522 9.486 ( 5.188 -8.985 0.000) 10.375 9.597 ( 1.817 -3.148 0.000) 3.634 9.683 ( 0.194 -0.336 0.000) 0.388 9.755 ( -2.244 3.887 0.000) 4.489 9.764 ( -0.177 0.306 0.000) 0.353 9.861 ( 1.135 -1.967 0.000) 2.271 9.905 ( 0.259 -0.448 0.000) 0.517 9.979 ( -2.058 3.564 0.000) 4.115 10.041 ( 0.560 -0.969 0.000) 1.119 10.145 ( -1.533 2.655 0.000) 3.066 10.385 ( 1.795 -3.109 0.000) 3.590 11.219 ( -2.354 4.076 0.000) 4.707 11.253 ( -2.234 3.870 0.000) 4.468 11.331 ( -1.447 2.506 0.000) 2.893 11.424 ( 0.030 -0.052 0.000) 0.060 11.746 ( 0.881 -1.525 0.000) 1.761 11.955 ( 0.918 -1.590 0.000) 1.836 16.680 ( 0.127 -0.221 0.000) 0.255 17.063 ( 0.482 -0.835 0.000) 0.964 18.266 ( -1.366 2.366 0.000) 2.732 18.326 ( -2.650 4.589 0.000) 5.299 18.582 ( 1.258 -2.178 0.000) 2.515 18.795 ( 1.902 -3.294 0.000) 3.804 18.899 ( 0.170 -0.295 0.000) 0.340 18.923 ( -0.418 0.724 0.000) 0.836 ======================= Grid point 21 (10/36) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.817 ( 10.735 18.593 0.000) 21.469 2.059 ( 11.387 19.722 0.000) 22.773 2.432 ( 2.366 4.098 0.000) 4.732 2.483 ( 6.142 10.638 0.000) 12.283 2.700 ( 3.478 6.025 0.000) 6.957 2.745 ( 0.054 0.093 0.000) 0.108 2.831 ( -0.381 -0.659 0.000) 0.761 2.911 ( -1.098 -1.902 0.000) 2.196 3.148 ( -3.193 -5.530 0.000) 6.385 3.303 ( -8.263 -14.312 0.000) 16.526 3.317 ( 1.715 2.970 0.000) 3.429 3.492 ( -0.962 -1.667 0.000) 1.924 3.568 ( 0.042 0.073 0.000) 0.084 3.646 ( -2.006 -3.475 0.000) 4.012 3.846 ( 1.147 1.987 0.000) 2.295 3.847 ( -8.926 -15.460 0.000) 17.851 3.975 ( 0.951 1.648 0.000) 1.903 4.276 ( -2.115 -3.663 0.000) 4.230 4.285 ( -4.350 -7.534 0.000) 8.699 4.368 ( 5.105 8.841 0.000) 10.209 4.489 ( 3.326 5.760 0.000) 6.651 4.548 ( -3.316 -5.743 0.000) 6.632 4.609 ( 0.603 1.044 0.000) 1.206 4.913 ( -2.110 -3.654 0.000) 4.220 4.942 ( 0.207 0.358 0.000) 0.413 5.025 ( -4.830 -8.365 0.000) 9.659 5.070 ( 2.716 4.704 0.000) 5.431 5.195 ( 5.240 9.075 0.000) 10.479 5.398 ( 10.121 17.531 0.000) 20.243 5.445 ( -6.227 -10.785 0.000) 12.453 5.662 ( 1.624 2.813 0.000) 3.249 5.732 ( -0.465 -0.806 0.000) 0.931 5.859 ( 1.592 2.757 0.000) 3.183 5.910 ( -4.874 -8.442 0.000) 9.749 6.048 ( -2.290 -3.966 0.000) 4.580 6.174 ( -3.847 -6.663 0.000) 7.693 6.184 ( 5.194 8.997 0.000) 10.389 6.262 ( -0.833 -1.443 0.000) 1.666 6.316 ( -0.309 -0.535 0.000) 0.617 6.365 ( -1.904 -3.297 0.000) 3.807 6.446 ( -0.308 -0.534 0.000) 0.616 6.671 ( -3.741 -6.480 0.000) 7.483 6.756 ( -0.100 -0.173 0.000) 0.200 6.877 ( -1.469 -2.544 0.000) 2.938 6.884 ( 3.739 6.475 0.000) 7.477 7.050 ( -0.375 -0.650 0.000) 0.750 7.095 ( 1.869 3.238 0.000) 3.739 7.126 ( -1.831 -3.172 0.000) 3.663 7.300 ( -1.215 -2.104 0.000) 2.429 7.324 ( -2.450 -4.243 0.000) 4.899 7.397 ( -2.690 -4.659 0.000) 5.379 7.488 ( -1.547 -2.680 0.000) 3.094 7.514 ( -2.331 -4.037 0.000) 4.661 7.615 ( -3.700 -6.408 0.000) 7.400 7.848 ( -2.898 -5.019 0.000) 5.796 7.873 ( 0.460 0.796 0.000) 0.919 8.186 ( 2.956 5.119 0.000) 5.911 8.426 ( 1.275 2.208 0.000) 2.550 8.457 ( 1.948 3.373 0.000) 3.895 8.512 ( -0.569 -0.986 0.000) 1.138 8.528 ( 0.748 1.296 0.000) 1.496 8.854 ( 1.607 2.783 0.000) 3.213 8.885 ( -2.932 -5.078 0.000) 5.863 9.168 ( -1.376 -2.383 0.000) 2.751 9.209 ( 1.599 2.770 0.000) 3.198 9.486 ( -1.727 -2.991 0.000) 3.454 9.505 ( 1.129 1.955 0.000) 2.258 9.704 ( 2.743 4.751 0.000) 5.486 9.771 ( -0.785 -1.359 0.000) 1.569 9.834 ( -0.656 -1.137 0.000) 1.313 9.849 ( -0.946 -1.638 0.000) 1.892 9.873 ( -1.175 -2.035 0.000) 2.349 10.002 ( 2.967 5.139 0.000) 5.934 10.020 ( 0.714 1.237 0.000) 1.428 10.115 ( -1.512 -2.618 0.000) 3.023 10.527 ( -5.424 -9.395 0.000) 10.848 11.205 ( 3.971 6.878 0.000) 7.942 11.247 ( 3.316 5.743 0.000) 6.631 11.257 ( 3.878 6.717 0.000) 7.756 11.330 ( 3.212 5.564 0.000) 6.425 11.743 ( -0.769 -1.332 0.000) 1.538 11.935 ( -0.335 -0.579 0.000) 0.669 16.690 ( -0.531 -0.920 0.000) 1.062 17.101 ( -2.130 -3.690 0.000) 4.261 18.242 ( 2.493 4.317 0.000) 4.985 18.316 ( 3.343 5.790 0.000) 6.686 18.559 ( -0.221 -0.383 0.000) 0.442 18.796 ( -2.166 -3.752 0.000) 4.332 18.893 ( 0.014 0.024 0.000) 0.028 18.916 ( 0.636 1.102 0.000) 1.272 ======================= Grid point 22 (11/36) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.178 ( 11.918 11.950 0.000) 16.877 2.344 ( 4.181 5.614 0.000) 7.000 2.474 ( -2.061 2.295 0.000) 3.085 2.601 ( -4.792 -8.875 0.000) 10.086 2.652 ( 2.401 -2.218 0.000) 3.268 2.756 ( 0.886 2.369 0.000) 2.530 2.815 ( 0.566 9.356 0.000) 9.373 2.957 ( -2.014 1.353 0.000) 2.426 3.031 ( -0.044 -2.532 0.000) 2.532 3.121 ( -3.505 -4.881 0.000) 6.010 3.379 ( -4.748 -4.736 0.000) 6.706 3.400 ( 3.934 2.792 0.000) 4.824 3.517 ( 4.145 -9.582 0.000) 10.440 3.585 ( -5.114 -7.324 0.000) 8.933 3.688 ( 2.404 -1.914 0.000) 3.073 3.891 ( 0.658 2.015 0.000) 2.119 3.929 ( -10.162 6.078 0.000) 11.841 4.189 ( 8.382 -5.066 0.000) 9.794 4.281 ( 3.908 -5.625 0.000) 6.850 4.360 ( -4.211 -4.882 0.000) 6.447 4.476 ( -1.010 -11.329 0.000) 11.374 4.633 ( 1.455 4.638 0.000) 4.861 4.728 ( 1.520 7.498 0.000) 7.651 4.851 ( 2.913 6.649 0.000) 7.259 4.911 ( 5.861 -5.082 0.000) 7.758 5.060 ( 0.022 5.885 0.000) 5.885 5.137 ( -2.498 5.778 0.000) 6.295 5.232 ( -5.745 -7.798 0.000) 9.685 5.355 ( 3.238 9.796 0.000) 10.318 5.587 ( -5.058 4.232 0.000) 6.595 5.656 ( -7.187 4.041 0.000) 8.246 5.764 ( -1.169 -4.267 0.000) 4.425 5.807 ( 2.167 5.859 0.000) 6.247 5.945 ( -1.348 5.326 0.000) 5.494 5.980 ( -1.481 -4.275 0.000) 4.524 6.055 ( 5.814 6.170 0.000) 8.477 6.208 ( -4.678 -2.171 0.000) 5.157 6.278 ( -4.151 4.400 0.000) 6.049 6.344 ( 3.896 -5.639 0.000) 6.854 6.377 ( 6.954 -3.370 0.000) 7.727 6.428 ( -0.948 0.587 0.000) 1.115 6.506 ( -5.802 -5.254 0.000) 7.827 6.729 ( 3.664 -9.230 0.000) 9.931 6.818 ( 2.294 -10.407 0.000) 10.657 6.976 ( -1.216 4.706 0.000) 4.861 7.027 ( -0.102 0.337 0.000) 0.352 7.143 ( 2.017 1.847 0.000) 2.735 7.162 ( 4.296 1.752 0.000) 4.640 7.235 ( -2.901 0.278 0.000) 2.914 7.307 ( -3.302 0.793 0.000) 3.396 7.342 ( -0.460 3.002 0.000) 3.037 7.417 ( -5.765 0.459 0.000) 5.783 7.451 ( -0.104 -3.530 0.000) 3.532 7.522 ( 1.973 -6.734 0.000) 7.017 7.753 ( 0.376 -7.476 0.000) 7.485 7.871 ( -0.696 0.635 0.000) 0.942 8.277 ( -1.660 8.778 0.000) 8.933 8.463 ( 1.065 1.736 0.000) 2.037 8.486 ( -0.886 0.805 0.000) 1.197 8.513 ( -0.632 -0.532 0.000) 0.826 8.546 ( 2.090 -0.710 0.000) 2.207 8.789 ( -1.462 -3.732 0.000) 4.008 8.931 ( 1.521 4.984 0.000) 5.211 9.098 ( -2.176 -2.698 0.000) 3.466 9.304 ( 6.620 -1.173 0.000) 6.723 9.420 ( -2.213 -3.531 0.000) 4.167 9.553 ( 1.971 1.426 0.000) 2.433 9.688 ( -2.938 -4.144 0.000) 5.080 9.764 ( 0.769 1.235 0.000) 1.455 9.822 ( 0.432 -1.424 0.000) 1.488 9.825 ( -1.779 1.906 0.000) 2.607 9.882 ( 2.001 -0.212 0.000) 2.012 9.987 ( -0.911 -2.803 0.000) 2.948 10.087 ( -0.721 5.656 0.000) 5.702 10.152 ( 3.696 2.661 0.000) 4.554 10.353 ( -4.025 -7.408 0.000) 8.431 11.309 ( -1.544 5.767 0.000) 5.970 11.317 ( 1.022 5.409 0.000) 5.504 11.377 ( 1.314 3.441 0.000) 3.683 11.406 ( 1.788 1.821 0.000) 2.552 11.712 ( 0.020 -2.778 0.000) 2.778 11.922 ( 0.422 -1.636 0.000) 1.690 16.677 ( -0.156 -0.452 0.000) 0.478 17.051 ( -0.549 -1.623 0.000) 1.713 18.322 ( 0.309 5.265 0.000) 5.274 18.421 ( -0.013 7.530 0.000) 7.530 18.530 ( 0.361 -3.919 0.000) 3.936 18.720 ( 0.115 -6.219 0.000) 6.220 18.895 ( 0.124 0.033 0.000) 0.128 18.934 ( 0.145 0.816 0.000) 0.829 ======================= Grid point 31 (12/36) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.361 ( -1.706 -2.955 0.000) 3.412 2.361 ( 1.706 2.955 0.000) 3.412 2.458 ( -0.000 -0.000 0.000) 0.000 2.556 ( -2.927 -5.070 0.000) 5.854 2.556 ( 2.927 5.070 0.000) 5.854 2.769 ( -0.000 -0.000 0.000) 0.000 2.993 ( -1.387 -2.402 0.000) 2.773 2.993 ( 1.387 2.402 0.000) 2.773 3.018 ( -0.000 -0.000 0.000) 0.000 3.056 ( -0.000 -0.000 0.000) 0.000 3.343 ( -2.091 -3.622 0.000) 4.183 3.343 ( 2.091 3.622 0.000) 4.183 3.466 ( -2.203 -3.815 0.000) 4.405 3.466 ( 2.203 3.815 0.000) 4.405 3.669 ( -0.000 -0.000 0.000) 0.000 3.917 ( -0.000 -0.000 0.000) 0.000 4.082 ( -2.341 -4.055 0.000) 4.682 4.082 ( 2.341 4.055 0.000) 4.682 4.222 ( 0.000 0.000 0.000) 0.000 4.299 ( -0.860 -1.489 0.000) 1.720 4.299 ( 0.860 1.489 0.000) 1.720 4.731 ( -2.120 -3.672 0.000) 4.240 4.731 ( 2.120 3.672 0.000) 4.240 4.837 ( 0.000 0.000 0.000) 0.000 5.056 ( -3.526 -6.107 0.000) 7.052 5.056 ( 3.526 6.107 0.000) 7.052 5.187 ( -0.384 -0.666 0.000) 0.769 5.187 ( 0.384 0.666 0.000) 0.769 5.569 ( -0.000 -0.000 0.000) 0.000 5.627 ( -2.912 -5.043 0.000) 5.823 5.627 ( 2.912 5.043 0.000) 5.823 5.705 ( -0.000 -0.000 0.000) 0.000 5.873 ( -0.000 -0.000 0.000) 0.000 5.920 ( -0.000 -0.000 0.000) 0.000 5.921 ( -0.000 -0.000 0.000) 0.000 6.208 ( -1.529 -2.648 0.000) 3.058 6.208 ( 1.529 2.648 0.000) 3.058 6.252 ( -0.000 -0.000 0.000) 0.000 6.327 ( -1.646 -2.850 0.000) 3.291 6.327 ( 1.646 2.850 0.000) 3.291 6.514 ( -5.786 -10.022 0.000) 11.573 6.514 ( 5.786 10.022 0.000) 11.573 6.584 ( -5.068 -8.779 0.000) 10.137 6.584 ( 5.068 8.779 0.000) 10.137 7.031 ( -0.408 -0.707 0.000) 0.817 7.031 ( 0.408 0.707 0.000) 0.817 7.164 ( -0.000 -0.000 0.000) 0.000 7.215 ( -0.781 -1.352 0.000) 1.562 7.215 ( 0.781 1.352 0.000) 1.562 7.362 ( -0.062 -0.108 0.000) 0.125 7.362 ( 0.062 0.108 0.000) 0.125 7.380 ( -0.000 -0.000 0.000) 0.000 7.400 ( -0.000 -0.000 0.000) 0.000 7.572 ( -4.709 -8.156 0.000) 9.417 7.572 ( 4.709 8.156 0.000) 9.417 7.879 ( 0.000 0.000 0.000) 0.000 8.382 ( -0.000 -0.000 0.000) 0.000 8.490 ( -0.426 -0.738 0.000) 0.852 8.490 ( 0.426 0.738 0.000) 0.852 8.525 ( -0.571 -0.989 0.000) 1.142 8.525 ( 0.571 0.989 0.000) 1.142 8.734 ( -0.000 -0.000 0.000) 0.000 9.021 ( -2.141 -3.709 0.000) 4.282 9.021 ( 2.141 3.709 0.000) 4.282 9.342 ( -1.929 -3.341 0.000) 3.858 9.342 ( 1.929 3.341 0.000) 3.858 9.605 ( -1.809 -3.134 0.000) 3.618 9.605 ( 1.809 3.134 0.000) 3.618 9.772 ( -0.000 -0.000 0.000) 0.000 9.807 ( -0.000 -0.000 0.000) 0.000 9.869 ( -0.769 -1.332 0.000) 1.538 9.869 ( 0.769 1.332 0.000) 1.538 9.949 ( -0.000 -0.000 0.000) 0.000 10.165 ( 0.000 0.000 0.000) 0.000 10.219 ( -2.827 -4.896 0.000) 5.653 10.219 ( 2.827 4.896 0.000) 5.653 11.377 ( -0.192 -0.333 0.000) 0.385 11.377 ( 0.192 0.333 0.000) 0.385 11.420 ( -0.176 -0.305 0.000) 0.352 11.420 ( 0.176 0.305 0.000) 0.352 11.673 ( -0.000 -0.000 0.000) 0.000 11.902 ( -0.000 -0.000 0.000) 0.000 16.672 ( -0.000 -0.000 0.000) 0.000 17.034 ( -0.000 -0.000 0.000) 0.000 18.433 ( -2.767 -4.792 0.000) 5.534 18.433 ( 2.767 4.792 0.000) 5.534 18.577 ( -3.890 -6.738 0.000) 7.780 18.577 ( 3.890 6.738 0.000) 7.780 18.896 ( -0.000 -0.000 0.000) 0.000 18.942 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 91 (13/36) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( 0.000 0.000 30.867) 30.867 0.614 ( 0.000 0.000 30.867) 30.867 1.072 ( 0.000 0.000 53.766) 53.766 1.723 ( -0.000 -0.000 -24.119) 24.119 1.723 ( 0.000 0.000 -24.119) 24.119 2.607 ( 0.000 -0.000 13.804) 13.804 2.607 ( 0.000 -0.000 13.804) 13.804 2.878 ( -0.000 -0.000 -30.109) 30.109 2.997 ( 0.000 -0.000 -5.586) 5.586 2.997 ( 0.000 0.000 -5.586) 5.586 3.435 ( 0.000 0.000 3.896) 3.896 3.615 ( -0.000 0.000 5.355) 5.355 3.615 ( 0.000 0.000 5.355) 5.355 3.788 ( 0.000 0.000 -17.523) 17.523 3.885 ( 0.000 0.000 -5.369) 5.369 3.885 ( -0.000 0.000 -5.369) 5.369 3.962 ( 0.000 -0.000 1.037) 1.037 3.995 ( -0.000 -0.000 0.028) 0.028 4.839 ( 0.000 -0.000 12.599) 12.599 4.905 ( -0.000 0.000 3.878) 3.878 4.905 ( 0.000 -0.000 3.878) 3.878 4.915 ( 0.000 0.000 2.162) 2.162 4.915 ( 0.000 0.000 2.162) 2.162 4.969 ( 0.000 0.000 21.611) 21.611 5.296 ( 0.000 -0.000 1.115) 1.115 5.296 ( 0.000 0.000 1.115) 1.115 5.317 ( 0.000 -0.000 14.546) 14.546 5.437 ( 0.000 -0.000 -0.158) 0.158 5.437 ( 0.000 -0.000 -0.158) 0.158 5.605 ( 0.000 0.000 -11.789) 11.789 5.681 ( 0.000 0.000 -25.739) 25.739 5.754 ( 0.000 -0.000 -4.107) 4.107 5.754 ( 0.000 0.000 -4.107) 4.107 5.835 ( 0.000 -0.000 -4.602) 4.602 5.835 ( 0.000 -0.000 -4.602) 4.602 5.904 ( 0.000 -0.000 -8.343) 8.343 5.909 ( -0.000 -0.000 2.881) 2.881 5.909 ( -0.000 -0.000 2.881) 2.881 6.165 ( 0.000 0.000 -6.666) 6.666 6.165 ( 0.000 0.000 -6.666) 6.666 6.762 ( 0.000 0.000 17.063) 17.063 6.901 ( 0.000 0.000 5.466) 5.466 6.901 ( 0.000 -0.000 5.466) 5.466 7.054 ( -0.000 0.000 -2.630) 2.630 7.054 ( 0.000 -0.000 -2.630) 2.630 7.090 ( 0.000 0.000 -1.593) 1.593 7.146 ( 0.000 -0.000 6.562) 6.562 7.346 ( 0.000 -0.000 -1.202) 1.202 7.377 ( -0.000 0.000 10.242) 10.242 7.377 ( 0.000 0.000 10.242) 10.242 7.729 ( 0.000 -0.000 -5.658) 5.658 7.729 ( 0.000 0.000 -5.658) 5.658 7.733 ( 0.000 -0.000 3.214) 3.214 7.995 ( 0.000 -0.000 -6.732) 6.732 8.110 ( 0.000 -0.000 6.670) 6.670 8.150 ( 0.000 0.000 1.907) 1.907 8.150 ( 0.000 0.000 1.907) 1.907 8.196 ( 0.000 -0.000 -0.166) 0.166 8.196 ( 0.000 -0.000 -0.166) 0.166 8.627 ( 0.000 -0.000 -14.173) 14.173 8.718 ( 0.000 -0.000 1.010) 1.010 8.749 ( 0.000 -0.000 -0.327) 0.327 8.919 ( 0.000 0.000 0.585) 0.585 8.919 ( 0.000 -0.000 0.585) 0.585 9.039 ( 0.000 -0.000 -4.400) 4.400 9.039 ( 0.000 0.000 -4.400) 4.400 9.563 ( 0.000 0.000 2.584) 2.584 9.563 ( -0.000 0.000 2.584) 2.584 9.690 ( 0.000 0.000 -2.907) 2.907 9.690 ( 0.000 -0.000 -2.907) 2.907 10.135 ( 0.000 -0.000 1.184) 1.184 10.135 ( 0.000 0.000 1.184) 1.184 10.148 ( 0.000 -0.000 0.502) 0.502 10.148 ( 0.000 0.000 0.502) 0.502 10.537 ( 0.000 0.000 11.940) 11.940 10.689 ( 0.000 -0.000 0.778) 0.778 10.689 ( 0.000 -0.000 0.778) 0.778 10.726 ( 0.000 -0.000 -0.734) 0.734 10.726 ( 0.000 0.000 -0.734) 0.734 11.019 ( 0.000 0.000 -8.477) 8.477 11.798 ( 0.000 0.000 1.469) 1.469 11.845 ( 0.000 0.000 -0.584) 0.584 17.594 ( 0.000 0.000 0.745) 0.745 17.632 ( 0.000 -0.000 -0.751) 0.751 18.071 ( 0.000 0.000 0.039) 0.039 18.071 ( 0.000 0.000 0.039) 0.039 18.073 ( 0.000 -0.000 -0.038) 0.038 18.073 ( 0.000 0.000 -0.038) 0.038 18.954 ( 0.000 0.000 0.177) 0.177 18.963 ( 0.000 0.000 -0.175) 0.175 ======================= Grid point 92 (14/36) ======================= q-point: ( 0.11 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 17.622 10.174 20.452) 28.850 0.839 ( 16.838 9.721 22.334) 29.611 1.500 ( 29.968 17.302 37.437) 50.980 1.799 ( 5.927 3.422 -23.263) 24.248 1.804 ( 6.739 3.891 -22.439) 23.750 2.599 ( 2.213 1.278 7.807) 8.214 2.639 ( 2.626 1.516 12.774) 13.129 2.982 ( -0.807 -0.466 -5.037) 5.122 3.072 ( 4.550 2.627 -6.086) 8.040 3.083 ( 12.855 7.422 -18.771) 23.930 3.397 ( -2.116 -1.222 3.624) 4.371 3.642 ( 2.771 1.600 2.883) 4.307 3.662 ( 1.010 0.583 0.906) 1.476 3.741 ( -2.321 -1.340 -13.331) 13.598 3.812 ( -0.346 -0.200 -3.105) 3.130 3.954 ( 3.806 2.198 -4.152) 6.046 4.039 ( 6.913 3.991 1.519) 8.126 4.111 ( 4.883 2.819 0.921) 5.713 4.597 ( -13.554 -7.825 3.355) 16.006 4.759 ( -9.495 -5.482 13.748) 17.585 4.772 ( -11.835 -6.833 1.100) 13.710 4.852 ( -6.574 -3.795 0.553) 7.611 4.902 ( -4.092 -2.362 3.086) 5.643 4.947 ( -2.360 -1.363 3.849) 4.717 5.045 ( -14.424 -8.328 -3.839) 17.092 5.221 ( -2.265 -1.308 5.028) 5.668 5.264 ( -13.129 -7.580 -6.175) 16.369 5.485 ( -10.067 -5.812 -6.262) 13.203 5.488 ( 8.766 5.061 10.241) 14.399 5.594 ( 9.904 5.718 4.261) 12.204 5.603 ( -3.713 -2.144 -3.420) 5.484 5.664 ( -0.849 -0.490 -0.107) 0.986 5.739 ( -1.006 -0.581 -3.020) 3.235 5.863 ( 2.380 1.374 -1.610) 3.184 5.960 ( 4.206 2.428 2.405) 5.420 6.022 ( 8.864 5.118 -5.607) 11.671 6.074 ( 11.466 6.620 -13.602) 18.982 6.177 ( 10.694 6.174 -5.387) 13.473 6.206 ( 5.155 2.976 -6.896) 9.109 6.224 ( 4.614 2.664 -5.094) 7.371 6.643 ( -7.902 -4.562 10.808) 14.144 6.783 ( -9.171 -5.295 3.700) 11.218 6.920 ( 0.128 0.074 5.376) 5.378 6.990 ( -6.324 -3.651 0.676) 7.333 7.024 ( -3.217 -1.857 0.162) 3.718 7.064 ( -2.265 -1.308 -0.539) 2.671 7.098 ( -2.483 -1.434 3.579) 4.586 7.245 ( -2.309 -1.333 -0.300) 2.683 7.428 ( 3.658 2.112 9.856) 10.723 7.454 ( 1.151 0.665 3.197) 3.463 7.686 ( -3.855 -2.226 -2.480) 5.095 7.727 ( -0.428 -0.247 -4.308) 4.336 7.750 ( 0.673 0.389 -0.855) 1.156 7.896 ( -8.115 -4.685 -3.817) 10.118 8.012 ( -6.234 -3.599 6.320) 9.579 8.125 ( -1.556 -0.899 2.555) 3.124 8.164 ( -0.534 -0.309 2.688) 2.758 8.222 ( 2.319 1.339 -0.095) 2.680 8.273 ( 4.405 2.543 1.486) 5.299 8.457 ( -5.381 -3.107 -7.574) 9.796 8.654 ( -4.056 -2.341 2.027) 5.103 8.767 ( 1.910 1.103 -2.655) 3.452 8.934 ( 1.574 0.909 2.021) 2.718 9.040 ( 1.371 0.791 -3.779) 4.097 9.080 ( 3.127 1.805 -12.775) 13.276 9.158 ( 7.257 4.190 -6.417) 10.554 9.573 ( 1.186 0.685 3.568) 3.822 9.601 ( 2.872 1.658 2.898) 4.404 9.731 ( 3.323 1.918 -3.280) 5.047 9.738 ( 3.254 1.879 -2.725) 4.642 9.959 ( -9.451 -5.457 9.795) 14.664 10.064 ( -4.646 -2.683 1.248) 5.509 10.079 ( -4.860 -2.806 0.553) 5.639 10.091 ( -4.209 -2.430 -0.394) 4.876 10.511 ( -2.840 -1.640 10.417) 10.921 10.785 ( 6.973 4.026 1.020) 8.116 10.794 ( 7.152 4.129 0.506) 8.274 10.821 ( 6.566 3.791 0.693) 7.614 10.832 ( 7.781 4.492 -0.868) 9.026 10.971 ( -3.622 -2.091 -7.741) 8.798 11.784 ( -0.774 -0.447 1.323) 1.597 11.855 ( 0.867 0.500 -2.769) 2.945 17.069 ( -15.702 -9.066 19.191) 26.402 17.459 ( -10.447 -6.031 -3.697) 12.617 18.089 ( 1.353 0.781 0.013) 1.563 18.089 ( 1.542 0.890 -0.008) 1.781 18.254 ( 11.129 6.426 2.649) 13.121 18.562 ( 14.257 8.231 -15.705) 22.752 18.940 ( -1.096 -0.633 0.194) 1.280 18.946 ( -1.149 -0.664 0.232) 1.347 ======================= Grid point 93 (15/36) ======================= q-point: ( 0.22 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 20.918 12.077 13.772) 27.804 1.315 ( 23.187 13.387 8.391) 28.059 1.977 ( 9.480 5.473 -18.784) 21.740 2.013 ( 11.068 6.390 -17.651) 21.792 2.208 ( 26.985 15.580 21.087) 37.625 2.710 ( 5.572 3.217 6.265) 8.980 2.731 ( 6.388 3.688 10.877) 13.142 2.963 ( -0.578 -0.334 -2.354) 2.446 3.209 ( 7.871 4.544 -2.422) 9.406 3.284 ( 1.214 0.701 -5.419) 5.597 3.333 ( -3.756 -2.169 0.362) 4.352 3.624 ( -0.897 -0.518 -6.244) 6.329 3.727 ( 1.589 0.918 -5.776) 6.060 3.738 ( 4.967 2.868 0.254) 5.741 3.936 ( 0.674 0.389 0.331) 0.845 4.025 ( 1.857 1.072 0.676) 2.248 4.035 ( -5.703 -3.293 3.774) 7.590 4.244 ( 9.199 5.311 1.473) 10.723 4.364 ( -20.085 -11.596 -6.023) 23.961 4.421 ( -1.772 -1.023 -1.258) 2.402 4.595 ( -13.953 -8.056 -0.833) 16.133 4.601 ( -0.641 -0.370 0.554) 0.925 4.802 ( -3.304 -1.907 -0.460) 3.842 4.821 ( -6.088 -3.515 -1.058) 7.109 4.874 ( -2.744 -1.584 -1.000) 3.322 4.983 ( -10.078 -5.819 -4.224) 12.380 5.177 ( -1.514 -0.874 3.188) 3.636 5.225 ( -10.790 -6.230 -1.294) 12.526 5.493 ( -6.087 -3.514 3.181) 7.715 5.615 ( 0.482 0.278 -0.970) 1.118 5.672 ( 0.726 0.419 1.629) 1.832 5.684 ( -1.471 -0.849 -0.146) 1.705 5.831 ( 7.665 4.426 9.512) 12.993 5.949 ( 4.413 2.548 5.327) 7.372 6.082 ( 5.735 3.311 3.286) 7.393 6.166 ( 0.877 0.506 -3.807) 3.939 6.232 ( -0.377 -0.218 -2.786) 2.820 6.267 ( 2.857 1.650 -3.586) 4.873 6.344 ( 4.694 2.710 -1.750) 5.696 6.375 ( 2.312 1.335 -2.691) 3.791 6.541 ( -9.305 -5.372 0.182) 10.746 6.550 ( 3.828 2.210 -6.344) 7.732 6.833 ( -5.957 -3.439 4.420) 8.176 6.856 ( -3.325 -1.920 1.537) 4.136 6.988 ( -3.153 -1.820 -0.692) 3.706 6.999 ( 0.185 0.107 4.578) 4.583 7.064 ( 0.424 0.245 -1.422) 1.504 7.219 ( -1.826 -1.054 -0.981) 2.325 7.428 ( -2.293 -1.324 -2.232) 3.463 7.470 ( -1.252 -0.723 5.652) 5.833 7.587 ( -3.256 -1.880 -2.659) 4.604 7.648 ( -10.898 -6.292 -0.983) 12.622 7.701 ( -4.159 -2.401 -2.078) 5.233 7.735 ( -2.144 -1.238 -3.503) 4.290 7.859 ( -6.298 -3.636 9.142) 11.682 8.101 ( -0.251 -0.145 2.924) 2.938 8.120 ( -2.782 -1.606 6.042) 6.843 8.276 ( 2.778 1.604 -2.882) 4.312 8.370 ( 3.788 2.187 1.982) 4.802 8.398 ( -1.412 -0.815 -11.832) 11.944 8.651 ( 3.469 2.003 5.762) 7.018 8.749 ( -2.699 -1.558 -0.687) 3.191 8.917 ( -2.671 -1.542 -1.903) 3.624 9.060 ( -2.814 -1.625 -10.860) 11.336 9.200 ( 10.797 6.234 -1.579) 12.567 9.311 ( 5.874 3.391 -6.570) 9.443 9.610 ( 1.706 0.985 4.596) 5.000 9.673 ( 2.978 1.719 2.129) 4.045 9.769 ( -5.062 -2.923 8.181) 10.055 9.819 ( 3.415 1.971 -3.362) 5.182 9.822 ( 1.575 0.910 -0.448) 1.873 9.970 ( -3.063 -1.768 0.268) 3.547 9.973 ( -3.685 -2.127 1.157) 4.409 9.995 ( -3.185 -1.839 -0.834) 3.771 10.409 ( -5.708 -3.296 9.548) 11.602 10.782 ( -7.622 -4.401 -5.818) 10.551 10.958 ( 7.365 4.252 1.495) 8.635 10.990 ( 7.493 4.326 2.067) 8.895 11.022 ( 8.024 4.632 -1.376) 9.366 11.047 ( 9.263 5.348 -0.635) 10.715 11.778 ( 0.250 0.144 1.285) 1.317 11.882 ( 1.351 0.780 -3.569) 3.895 16.861 ( -4.992 -2.882 11.331) 12.713 17.242 ( -7.941 -4.585 -5.374) 10.628 18.133 ( 2.426 1.401 0.126) 2.804 18.140 ( 2.743 1.583 -0.134) 3.170 18.480 ( 7.797 4.502 3.713) 9.739 18.748 ( 4.160 2.402 -8.169) 9.476 18.913 ( -1.010 -0.583 0.205) 1.184 18.920 ( -1.058 -0.611 0.213) 1.240 ======================= Grid point 94 (16/36) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( 20.027 11.562 8.143) 24.517 1.840 ( 21.421 12.367 2.247) 24.837 2.229 ( 11.893 6.867 -11.185) 17.712 2.295 ( 13.080 7.552 -11.006) 18.688 2.534 ( 2.642 1.525 7.252) 7.867 2.766 ( -1.579 -0.912 0.259) 1.841 2.960 ( -0.306 -0.176 2.149) 2.177 3.003 ( 10.926 6.308 6.035) 13.986 3.211 ( -4.373 -2.525 -1.017) 5.150 3.213 ( -3.802 -2.195 -0.432) 4.412 3.434 ( 9.473 5.469 -0.195) 10.940 3.541 ( -15.303 -8.835 8.182) 19.472 3.630 ( -3.090 -1.784 -0.745) 3.645 3.765 ( -2.570 -1.484 0.243) 2.977 3.792 ( -6.081 -3.511 -1.620) 7.206 3.944 ( -4.290 -2.477 1.025) 5.059 4.085 ( -0.577 -0.333 -0.961) 1.170 4.159 ( 5.207 3.006 -1.082) 6.109 4.267 ( -9.478 -5.472 -2.074) 11.139 4.467 ( 6.075 3.507 -5.851) 9.134 4.479 ( 7.042 4.066 5.279) 9.694 4.637 ( -0.059 -0.034 -1.620) 1.622 4.728 ( -1.996 -1.152 -2.313) 3.265 4.796 ( 0.572 0.330 -9.897) 9.919 4.811 ( -4.883 -2.819 -4.265) 7.070 4.917 ( 8.974 5.181 -5.788) 11.869 5.028 ( -5.895 -3.403 4.673) 8.257 5.181 ( 2.945 1.700 0.725) 3.477 5.336 ( -6.702 -3.870 6.645) 10.200 5.526 ( -6.700 -3.869 -3.251) 8.392 5.641 ( -2.316 -1.337 0.317) 2.693 5.687 ( 0.293 0.169 0.578) 0.670 5.883 ( -1.812 -1.046 8.532) 8.785 5.932 ( -14.310 -8.262 7.332) 18.078 6.076 ( 1.057 0.610 2.818) 3.071 6.119 ( 0.084 0.048 4.747) 4.748 6.223 ( -8.334 -4.811 -4.905) 10.801 6.274 ( 1.207 0.697 -3.696) 3.950 6.374 ( -0.239 -0.138 -2.050) 2.068 6.416 ( 3.343 1.930 -3.218) 5.026 6.513 ( 4.855 2.803 4.371) 7.109 6.682 ( 5.636 3.254 -1.945) 6.792 6.755 ( -0.929 -0.536 4.761) 4.880 6.829 ( 0.553 0.319 -2.617) 2.694 6.957 ( 1.047 0.604 -3.701) 3.893 7.037 ( 3.080 1.778 -2.320) 4.246 7.096 ( 1.682 0.971 -0.229) 1.955 7.138 ( -4.578 -2.643 3.184) 6.171 7.359 ( -4.970 -2.869 -0.584) 5.768 7.402 ( -3.382 -1.953 0.683) 3.964 7.404 ( -7.374 -4.258 0.044) 8.515 7.546 ( -1.032 -0.596 -2.588) 2.849 7.573 ( -6.872 -3.967 1.734) 8.122 7.659 ( -3.964 -2.288 -5.681) 7.296 7.748 ( -3.323 -1.919 6.935) 7.926 8.062 ( -1.986 -1.146 8.860) 9.152 8.109 ( 0.713 0.411 2.129) 2.283 8.327 ( -0.775 -0.448 -14.881) 14.908 8.385 ( 2.511 1.450 -5.392) 6.122 8.443 ( 2.589 1.495 2.065) 3.634 8.668 ( -4.109 -2.373 2.471) 5.350 8.757 ( 4.702 2.715 5.105) 7.453 8.858 ( -1.960 -1.132 -1.520) 2.726 8.998 ( -2.315 -1.337 -9.786) 10.145 9.440 ( 5.422 3.131 -2.853) 6.881 9.453 ( 10.126 5.846 -2.021) 11.866 9.629 ( -1.343 -0.775 7.066) 7.234 9.676 ( -0.944 -0.545 5.622) 5.726 9.730 ( 1.830 1.057 0.626) 2.204 9.833 ( -1.808 -1.044 -1.117) 2.368 9.846 ( -0.652 -0.376 -2.797) 2.896 9.901 ( -2.685 -1.550 -2.819) 4.191 9.943 ( 1.323 0.764 2.715) 3.116 10.008 ( 3.608 2.083 0.134) 4.168 10.261 ( -6.765 -3.906 8.484) 11.532 10.584 ( -8.850 -5.109 -5.007) 11.379 11.105 ( 5.107 2.949 1.763) 6.155 11.144 ( 5.478 3.163 2.696) 6.876 11.183 ( 5.627 3.249 -1.592) 6.690 11.249 ( 7.605 4.391 -1.494) 8.907 11.787 ( 0.308 0.178 1.689) 1.726 11.912 ( 1.195 0.690 -3.498) 3.760 16.782 ( -2.246 -1.297 7.479) 7.916 17.098 ( -4.575 -2.641 -5.410) 7.561 18.194 ( 2.638 1.523 0.270) 3.058 18.208 ( 2.947 1.701 -0.291) 3.415 18.603 ( 2.955 1.706 3.433) 4.841 18.800 ( 0.678 0.391 -4.718) 4.783 18.902 ( 0.049 0.028 0.078) 0.097 18.903 ( -0.253 -0.146 0.186) 0.346 ======================= Grid point 95 (17/36) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.177 ( 13.969 8.065 3.772) 16.565 2.259 ( 14.044 8.108 -1.426) 16.279 2.457 ( 3.782 2.184 -3.835) 5.812 2.477 ( -4.842 -2.796 2.852) 6.277 2.621 ( 12.982 7.495 -4.571) 15.672 2.696 ( -0.432 -0.250 -2.185) 2.242 2.900 ( -10.709 -6.183 0.707) 12.386 2.903 ( -4.857 -2.804 2.495) 6.138 3.124 ( -4.245 -2.451 -0.827) 4.971 3.228 ( -6.503 -3.755 5.722) 9.441 3.309 ( 2.062 1.191 -6.768) 7.174 3.483 ( -2.987 -1.724 -4.517) 5.683 3.620 ( 0.976 0.563 3.886) 4.046 3.673 ( 1.011 0.584 -4.893) 5.031 3.677 ( -3.780 -2.182 4.166) 6.033 3.895 ( -3.657 -2.111 8.743) 9.710 4.110 ( 0.719 0.415 3.809) 3.898 4.224 ( 4.483 2.588 1.479) 5.384 4.258 ( 2.749 1.587 -1.491) 3.507 4.548 ( 0.145 0.084 -3.751) 3.755 4.586 ( 1.943 1.122 2.270) 3.191 4.665 ( -3.145 -1.816 -6.900) 7.797 4.694 ( 5.218 3.013 -4.209) 7.350 4.783 ( -1.908 -1.102 -9.795) 10.040 4.817 ( 1.593 0.920 5.232) 5.546 4.968 ( 2.361 1.363 7.311) 7.803 5.099 ( 4.674 2.698 -6.037) 8.097 5.245 ( 0.466 0.269 6.330) 6.352 5.267 ( -2.281 -1.317 -3.715) 4.554 5.430 ( 3.188 1.841 -1.973) 4.177 5.536 ( -13.692 -7.905 8.451) 17.928 5.653 ( 5.309 3.065 -1.570) 6.328 5.757 ( 0.766 0.442 0.346) 0.949 5.810 ( -4.731 -2.732 2.278) 5.919 5.937 ( -6.691 -3.863 -1.314) 7.837 6.000 ( -7.292 -4.210 -1.928) 8.638 6.177 ( 0.554 0.320 5.191) 5.230 6.298 ( 0.434 0.250 -1.311) 1.404 6.342 ( -1.620 -0.936 -2.245) 2.922 6.475 ( 1.374 0.793 -6.745) 6.929 6.639 ( 4.651 2.686 6.028) 8.074 6.739 ( -1.350 -0.780 4.700) 4.951 6.796 ( 3.761 2.172 1.148) 4.492 6.851 ( 0.472 0.273 -1.358) 1.463 7.030 ( 3.578 2.066 -1.680) 4.461 7.053 ( -1.328 -0.766 5.957) 6.151 7.098 ( 2.034 1.174 -4.525) 5.098 7.128 ( 0.341 0.197 -3.680) 3.701 7.247 ( -4.301 -2.483 -2.096) 5.390 7.314 ( 0.228 0.131 5.069) 5.076 7.330 ( -2.280 -1.316 0.355) 2.656 7.414 ( -6.315 -3.646 5.429) 9.091 7.536 ( 0.289 0.167 -2.710) 2.730 7.576 ( -2.776 -1.603 -6.897) 7.605 7.700 ( -0.952 -0.550 3.466) 3.636 8.033 ( -0.505 -0.292 10.760) 10.776 8.125 ( 0.465 0.268 1.213) 1.327 8.286 ( -1.378 -0.796 -17.232) 17.305 8.460 ( 2.343 1.353 -6.588) 7.122 8.499 ( 2.595 1.498 2.443) 3.866 8.573 ( -3.784 -2.185 3.592) 5.656 8.831 ( -0.498 -0.287 -0.331) 0.664 8.845 ( 2.682 1.548 3.187) 4.444 8.949 ( -1.929 -1.114 -11.365) 11.581 9.539 ( 1.639 0.946 6.240) 6.520 9.600 ( 0.855 0.494 2.057) 2.282 9.630 ( 4.559 2.632 -0.379) 5.277 9.697 ( 1.726 0.996 3.309) 3.862 9.753 ( 0.150 0.087 -0.518) 0.546 9.769 ( -3.285 -1.897 1.568) 4.105 9.831 ( -0.283 -0.163 -5.146) 5.156 9.857 ( -1.089 -0.629 -3.269) 3.503 9.989 ( 2.058 1.188 6.592) 7.007 10.106 ( 3.886 2.243 1.119) 4.624 10.123 ( -4.414 -2.548 4.337) 6.692 10.402 ( -5.859 -3.383 -5.046) 8.440 11.185 ( 1.791 1.034 1.856) 2.778 11.232 ( 1.965 1.134 3.165) 3.894 11.272 ( 1.973 1.139 -1.840) 2.928 11.377 ( 3.058 1.766 -2.631) 4.403 11.788 ( -0.099 -0.057 2.409) 2.412 11.933 ( 0.478 0.276 -3.461) 3.504 16.749 ( -0.706 -0.407 6.113) 6.168 17.028 ( -1.482 -0.855 -5.152) 5.429 18.242 ( 1.246 0.720 0.370) 1.486 18.262 ( 1.375 0.794 -0.405) 1.638 18.635 ( 0.337 0.195 3.133) 3.157 18.797 ( -0.374 -0.216 -3.406) 3.433 18.905 ( 0.189 0.109 0.093) 0.237 18.909 ( 0.321 0.185 -0.072) 0.378 ======================= Grid point 101 (18/36) ======================= q-point: ( 0.11 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( 11.201 19.400 15.925) 27.485 1.179 ( 13.309 23.052 11.107) 28.843 1.924 ( 5.154 8.926 -19.586) 22.132 1.939 ( 5.374 9.309 -19.623) 22.374 2.037 ( 17.993 31.164 24.713) 43.654 2.688 ( 4.217 7.303 7.243) 11.116 2.691 ( 2.032 3.520 10.631) 11.382 2.967 ( -0.668 -1.158 -3.467) 3.716 3.115 ( 2.143 3.711 -3.439) 5.495 3.316 ( 5.650 9.785 -8.167) 13.942 3.365 ( -1.069 -1.851 0.246) 2.151 3.614 ( -0.767 -1.329 3.682) 3.990 3.656 ( -0.950 -1.646 -15.418) 15.534 3.798 ( 1.238 2.144 -3.932) 4.646 3.848 ( 5.027 8.707 2.290) 10.312 4.069 ( -5.755 -9.968 6.020) 12.990 4.074 ( 3.725 6.451 -3.466) 8.216 4.160 ( 3.894 6.745 4.291) 8.892 4.446 ( -1.186 -2.054 -3.600) 4.311 4.517 ( -11.252 -19.490 -7.959) 23.871 4.589 ( -4.976 -8.619 8.365) 13.001 4.727 ( -4.873 -8.440 -0.333) 9.752 4.744 ( -5.849 -10.130 3.688) 12.265 4.876 ( -2.041 -3.535 -1.588) 4.380 4.899 ( -3.540 -6.132 -2.152) 7.401 5.050 ( -6.998 -12.121 -7.108) 15.698 5.187 ( -0.994 -1.722 3.695) 4.197 5.304 ( -5.238 -9.072 -0.533) 10.490 5.505 ( -3.574 -6.190 1.814) 7.374 5.623 ( 2.856 4.946 5.548) 7.962 5.684 ( -1.361 -2.358 -2.208) 3.506 5.731 ( 3.422 5.927 2.715) 7.363 5.739 ( 2.754 4.770 6.686) 8.662 5.934 ( 2.297 3.978 2.725) 5.341 6.021 ( 3.228 5.591 1.490) 6.626 6.167 ( 4.024 6.970 -5.859) 9.955 6.191 ( 1.650 2.858 -7.104) 7.833 6.288 ( 1.554 2.692 -4.812) 5.729 6.295 ( 3.409 5.904 -0.566) 6.841 6.369 ( 4.527 7.841 -3.903) 9.859 6.503 ( -4.606 -7.977 2.462) 9.535 6.640 ( -3.545 -6.141 -1.423) 7.232 6.848 ( -3.607 -6.247 3.875) 8.188 6.938 ( -1.722 -2.983 0.575) 3.492 6.981 ( -3.564 -6.173 5.131) 8.783 6.997 ( -2.365 -4.096 -1.668) 5.015 7.009 ( 0.663 1.149 2.148) 2.525 7.282 ( 1.427 2.471 -3.728) 4.694 7.427 ( -1.576 -2.729 7.699) 8.319 7.455 ( -1.058 -1.832 0.339) 2.142 7.630 ( -2.848 -4.933 -1.845) 5.987 7.686 ( -0.880 -1.525 -5.798) 6.060 7.728 ( -3.992 -6.914 0.267) 7.988 7.766 ( -2.110 -3.655 -1.934) 4.643 7.906 ( -3.651 -6.323 7.991) 10.825 8.059 ( -1.772 -3.068 4.181) 5.481 8.206 ( 0.116 0.201 5.405) 5.410 8.236 ( 1.105 1.914 -3.127) 3.829 8.344 ( 1.904 3.298 1.725) 4.181 8.409 ( -0.487 -0.843 -10.702) 10.746 8.579 ( -0.835 -1.447 5.259) 5.518 8.812 ( 0.234 0.405 -4.423) 4.447 8.995 ( -1.242 -2.151 -3.926) 4.646 9.030 ( 3.806 6.593 2.975) 8.173 9.101 ( -0.585 -1.014 -11.261) 11.322 9.280 ( 4.228 7.323 -6.965) 10.955 9.586 ( 0.939 1.627 5.064) 5.401 9.675 ( 2.055 3.560 3.276) 5.257 9.775 ( 1.646 2.852 -3.848) 5.065 9.802 ( 0.553 0.957 0.148) 1.115 9.841 ( -1.432 -2.481 7.274) 7.817 9.976 ( -2.610 -4.520 1.326) 5.385 9.998 ( -2.786 -4.826 0.208) 5.576 10.019 ( -2.264 -3.922 -0.997) 4.637 10.443 ( -2.955 -5.118 9.743) 11.396 10.821 ( -2.811 -4.868 -5.005) 7.526 10.928 ( 3.916 6.783 0.746) 7.868 10.947 ( 5.336 9.242 1.123) 10.731 10.960 ( 3.446 5.969 -0.877) 6.948 10.995 ( 5.606 9.710 -0.791) 11.240 11.773 ( -0.166 -0.287 1.374) 1.413 11.875 ( 0.712 1.233 -3.571) 3.845 16.896 ( -3.749 -6.493 13.086) 15.081 17.293 ( -5.129 -8.884 -5.151) 11.479 18.114 ( 1.326 2.297 0.392) 2.681 18.133 ( 1.685 2.919 -0.392) 3.393 18.426 ( 5.118 8.864 3.637) 10.862 18.716 ( 3.167 5.486 -9.828) 11.692 18.919 ( -0.714 -1.237 0.299) 1.459 18.927 ( -0.644 -1.115 0.190) 1.301 ======================= Grid point 102 (19/36) ======================= q-point: ( 0.22 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 16.406 15.546 10.500) 24.922 1.672 ( 16.992 20.653 5.165) 27.239 2.133 ( 7.814 9.793 -14.202) 18.939 2.166 ( 10.404 8.541 -14.455) 19.752 2.540 ( 6.604 14.469 11.450) 19.598 2.779 ( 3.814 3.105 6.381) 8.057 2.843 ( 5.727 4.666 4.583) 8.693 2.953 ( 1.927 -0.825 -0.271) 2.113 3.203 ( 2.388 0.482 0.359) 2.463 3.282 ( -4.465 -2.550 -0.883) 5.217 3.429 ( 0.845 8.667 -1.195) 8.790 3.607 ( 0.083 -1.642 6.350) 6.559 3.693 ( -7.323 -9.591 -1.285) 12.135 3.712 ( -1.453 -6.976 -2.487) 7.547 3.844 ( -1.411 2.149 -1.229) 2.849 3.963 ( 1.784 -5.836 4.314) 7.473 4.085 ( -11.191 -10.802 -6.627) 16.906 4.188 ( 0.536 6.068 -1.802) 6.352 4.326 ( 2.038 0.497 1.433) 2.541 4.424 ( -3.773 -1.796 1.893) 4.588 4.468 ( -0.982 1.012 -2.963) 3.281 4.587 ( 0.099 -4.980 -4.509) 6.719 4.650 ( 3.860 -5.235 1.232) 6.620 4.810 ( -1.498 -0.932 -7.041) 7.259 4.838 ( 0.129 -1.569 -6.376) 6.567 4.865 ( -1.252 -2.158 -7.477) 7.882 5.147 ( -4.298 1.372 4.724) 6.532 5.210 ( -1.100 4.288 3.008) 5.352 5.345 ( -4.323 -10.470 5.373) 12.538 5.582 ( -4.769 -6.526 -4.579) 9.290 5.666 ( -1.521 2.338 3.478) 4.458 5.766 ( -3.515 5.013 2.119) 6.479 5.867 ( 4.098 -0.646 6.949) 8.093 6.041 ( 3.200 6.548 5.435) 9.092 6.090 ( -1.283 -2.965 3.274) 4.600 6.136 ( -7.879 -3.540 2.557) 9.008 6.245 ( -2.801 -2.398 -3.319) 4.961 6.270 ( 1.148 1.346 -3.493) 3.916 6.349 ( 0.729 -1.016 0.630) 1.401 6.411 ( 2.575 1.282 0.663) 2.952 6.486 ( 3.035 0.507 -0.387) 3.102 6.631 ( 0.315 3.212 -5.759) 6.602 6.739 ( -0.678 -3.581 1.610) 3.984 6.860 ( -2.783 -0.113 0.023) 2.786 6.904 ( 0.952 -4.246 -0.904) 4.444 6.995 ( 3.486 -0.007 -2.618) 4.360 7.064 ( 2.220 2.820 3.036) 4.701 7.257 ( -6.364 1.323 0.301) 6.507 7.327 ( -2.675 -7.169 0.033) 7.651 7.415 ( -0.171 -4.492 0.774) 4.561 7.464 ( -5.807 -9.102 -2.119) 11.003 7.600 ( -4.096 -1.435 1.121) 4.482 7.652 ( -4.307 -1.167 -2.231) 4.989 7.697 ( -2.420 -2.244 -4.712) 5.753 7.782 ( -4.032 -3.943 7.370) 9.280 8.017 ( 0.792 -4.287 6.117) 7.512 8.175 ( -3.341 2.932 3.478) 5.644 8.300 ( 3.765 0.464 -7.028) 7.986 8.374 ( -0.463 0.310 -7.022) 7.044 8.424 ( 1.346 1.885 -0.956) 2.506 8.608 ( 3.627 -1.874 5.460) 6.817 8.797 ( -1.653 1.252 -2.575) 3.306 8.911 ( -4.872 0.032 -1.216) 5.022 9.045 ( -3.688 0.178 -8.964) 9.694 9.228 ( 11.650 -0.355 0.878) 11.688 9.436 ( 5.381 6.988 -4.511) 9.907 9.631 ( 1.595 2.024 4.502) 5.187 9.677 ( -2.219 -2.984 8.373) 9.162 9.764 ( -1.226 3.091 2.180) 3.976 9.832 ( 1.887 0.445 -2.859) 3.454 9.873 ( -2.185 1.431 -1.179) 2.865 9.917 ( -1.431 -2.634 -0.544) 3.047 9.933 ( 0.600 -1.134 0.232) 1.304 9.965 ( 1.539 -0.204 -0.930) 1.810 10.314 ( -5.059 -6.070 9.051) 12.015 10.656 ( -6.784 -7.937 -5.388) 11.749 11.079 ( 4.910 6.588 1.367) 8.329 11.096 ( 3.726 7.441 0.961) 8.377 11.149 ( 6.915 6.342 0.237) 9.386 11.181 ( 5.332 7.766 -1.028) 9.476 11.775 ( 0.548 -0.346 1.561) 1.690 11.898 ( 0.845 0.490 -3.569) 3.700 16.803 ( -2.229 -2.652 8.422) 9.107 17.138 ( -4.330 -5.219 -5.461) 8.707 18.174 ( 2.235 3.093 0.595) 3.862 18.204 ( 2.052 4.338 -0.602) 4.836 18.565 ( 3.474 3.145 3.530) 5.867 18.782 ( 1.244 0.465 -5.640) 5.795 18.901 ( -0.261 -0.498 0.278) 0.627 18.908 ( -0.401 -0.354 0.136) 0.552 ======================= Grid point 103 (20/36) ======================= q-point: ( 0.33 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( 16.623 11.438 5.880) 21.017 2.132 ( 13.875 15.219 1.134) 20.626 2.361 ( 8.231 5.546 -6.364) 11.790 2.462 ( 12.975 8.956 -7.838) 17.606 2.595 ( -5.507 4.515 3.348) 7.869 2.758 ( -5.635 -0.175 -1.934) 5.960 2.904 ( 0.726 -5.116 4.117) 6.607 2.999 ( -1.716 -4.259 0.059) 4.592 3.129 ( -4.043 -4.780 1.576) 6.456 3.241 ( -2.001 -2.567 -0.292) 3.268 3.316 ( -6.014 -7.979 1.277) 10.073 3.544 ( -3.403 0.441 -3.619) 4.987 3.611 ( 0.204 -0.742 9.259) 9.290 3.675 ( -3.639 -3.949 -6.596) 8.506 3.717 ( -3.545 -2.146 0.473) 4.171 3.899 ( 3.612 -2.557 4.799) 6.528 4.066 ( -2.434 -4.992 7.920) 9.673 4.138 ( 1.991 0.137 -6.259) 6.569 4.307 ( 0.057 6.257 -1.780) 6.505 4.474 ( 3.023 -4.396 -1.896) 5.662 4.508 ( 5.086 -3.998 -0.252) 6.474 4.556 ( 3.504 -2.896 -0.822) 4.620 4.723 ( 7.022 2.372 1.240) 7.515 4.765 ( -1.524 -2.264 -6.052) 6.639 4.838 ( -0.761 5.088 -7.997) 9.509 5.017 ( 4.462 5.213 -3.895) 7.890 5.055 ( -4.900 -0.557 3.882) 6.276 5.242 ( 1.665 2.548 5.384) 6.185 5.320 ( -1.787 6.133 -4.108) 7.595 5.414 ( -1.670 -3.766 -2.087) 4.618 5.655 ( -1.192 4.095 2.213) 4.804 5.731 ( -7.986 1.612 3.859) 9.015 5.821 ( -7.310 0.303 3.802) 8.246 5.889 ( -5.662 -1.568 4.329) 7.298 6.043 ( -5.643 -0.905 2.561) 6.262 6.084 ( -4.128 -4.416 -0.109) 6.046 6.179 ( -0.742 2.637 0.812) 2.858 6.265 ( -1.253 -2.167 -2.309) 3.405 6.356 ( -1.453 -1.347 -2.220) 2.975 6.427 ( 1.960 -2.958 -3.508) 4.989 6.578 ( 6.836 -0.322 3.058) 7.495 6.634 ( 2.478 -3.528 6.233) 7.578 6.778 ( 2.627 0.746 -1.124) 2.953 6.872 ( 1.989 3.467 -1.696) 4.342 6.927 ( 5.202 -2.559 -2.861) 6.465 7.046 ( 1.364 -1.411 -2.477) 3.160 7.106 ( -0.989 0.959 1.137) 1.787 7.183 ( -2.709 4.334 -0.332) 5.122 7.210 ( -1.907 -7.339 1.427) 7.716 7.296 ( -2.430 -3.392 1.483) 4.428 7.386 ( -1.252 -2.870 0.732) 3.216 7.502 ( -7.167 -1.997 2.904) 7.987 7.541 ( -1.773 -3.587 0.257) 4.009 7.656 ( -3.220 2.324 -8.455) 9.341 7.694 ( -2.199 -2.794 4.506) 5.740 7.993 ( 1.679 -4.647 8.323) 9.679 8.172 ( -1.835 4.849 2.017) 5.563 8.314 ( -2.027 -0.119 -15.376) 15.510 8.408 ( 3.292 0.878 -4.470) 5.621 8.473 ( 2.465 1.333 0.739) 2.898 8.602 ( -1.561 -2.832 3.508) 4.771 8.792 ( 0.316 -0.401 -1.843) 1.913 8.871 ( 0.118 0.760 0.300) 0.825 8.980 ( -3.446 -0.748 -9.688) 10.310 9.408 ( 9.987 -1.456 3.215) 10.592 9.574 ( 2.212 1.994 3.685) 4.738 9.607 ( -0.110 -1.026 5.956) 6.045 9.692 ( 1.745 3.184 0.882) 3.737 9.770 ( -1.367 1.242 1.231) 2.220 9.811 ( -3.014 -0.868 -0.240) 3.146 9.859 ( -0.307 -0.303 -2.179) 2.221 9.880 ( -0.727 1.624 -2.836) 3.348 9.951 ( 1.839 0.212 1.582) 2.435 10.052 ( 4.500 2.115 0.104) 4.973 10.167 ( -4.457 -4.903 6.250) 9.109 10.458 ( -6.681 -7.318 -4.684) 10.960 11.198 ( 1.125 6.033 1.609) 6.344 11.221 ( 3.139 4.930 1.551) 6.047 11.281 ( 1.342 5.377 -0.616) 5.576 11.333 ( 4.960 3.825 -1.640) 6.474 11.776 ( 0.455 -1.310 2.046) 2.472 11.913 ( 1.068 -0.805 -3.460) 3.710 16.756 ( -1.031 -1.226 6.396) 6.594 17.043 ( -2.129 -2.622 -5.191) 6.193 18.242 ( 1.335 3.605 0.755) 3.918 18.280 ( 0.824 5.180 -0.779) 5.303 18.612 ( 1.316 -1.119 3.115) 3.562 18.778 ( 0.322 -2.755 -3.644) 4.580 18.899 ( 0.257 -0.027 0.294) 0.391 18.912 ( 0.252 0.779 -0.198) 0.842 ======================= Grid point 104 (21/36) ======================= q-point: ( 0.44 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.289 ( -0.832 1.441 3.915) 4.254 2.364 ( 0.597 -1.033 0.032) 1.194 2.424 ( -1.099 1.904 0.063) 2.200 2.506 ( -2.146 3.718 -5.545) 7.012 2.735 ( -0.871 1.508 0.313) 1.769 2.784 ( -1.983 3.434 -1.616) 4.282 2.799 ( -0.276 0.478 1.876) 1.955 2.826 ( 1.701 -2.946 4.590) 5.713 3.041 ( 1.708 -2.958 -3.679) 5.020 3.157 ( 2.025 -3.508 5.086) 6.502 3.292 ( 1.749 -3.030 -11.562) 12.080 3.447 ( 1.526 -2.644 -6.758) 7.416 3.617 ( 0.643 -1.114 14.526) 14.583 3.668 ( -1.112 1.927 -3.292) 3.973 3.683 ( -0.323 0.560 -3.756) 3.811 3.896 ( -1.531 2.652 10.232) 10.680 3.990 ( 4.948 -8.570 5.559) 11.350 4.254 ( 0.754 -1.306 -2.677) 3.072 4.285 ( 1.031 -1.787 -6.119) 6.458 4.503 ( 0.355 -0.615 -4.960) 5.010 4.515 ( 5.554 -9.620 3.744) 11.722 4.627 ( 1.645 -2.850 0.994) 3.438 4.670 ( 1.072 -1.857 -6.244) 6.602 4.806 ( -2.429 4.208 -5.271) 7.169 4.956 ( 0.694 -1.202 3.256) 3.540 4.971 ( -4.246 7.354 2.478) 8.846 5.149 ( -0.860 1.489 -4.773) 5.074 5.162 ( 2.555 -4.426 0.284) 5.119 5.326 ( -3.289 5.697 5.339) 8.472 5.497 ( -2.942 5.096 7.718) 9.705 5.512 ( -3.257 5.641 -1.216) 6.627 5.771 ( -2.023 3.504 0.919) 4.149 5.787 ( -1.472 2.549 -0.916) 3.082 5.846 ( -3.902 6.758 -0.038) 7.804 5.946 ( -3.562 6.170 -3.634) 7.997 5.973 ( -0.496 0.858 -1.875) 2.121 6.174 ( 0.439 -0.760 5.403) 5.474 6.235 ( 2.404 -4.163 -0.072) 4.808 6.327 ( 0.394 -0.682 -4.452) 4.521 6.433 ( 2.709 -4.692 -5.184) 7.499 6.642 ( 1.054 -1.826 8.769) 9.019 6.646 ( 4.401 -7.623 4.358) 9.822 6.805 ( 1.087 -1.883 -0.237) 2.187 6.922 ( -2.994 5.186 -1.047) 6.079 6.989 ( 4.360 -7.553 -2.479) 9.066 7.058 ( -0.190 0.329 -0.325) 0.500 7.058 ( 3.129 -5.420 -2.326) 6.676 7.157 ( -0.215 0.373 1.634) 1.690 7.193 ( -2.946 5.103 -1.884) 6.187 7.280 ( 0.901 -1.560 2.357) 2.966 7.365 ( 0.004 -0.007 -1.568) 1.568 7.388 ( -1.462 2.532 9.075) 9.534 7.511 ( 1.647 -2.853 0.195) 3.300 7.635 ( -3.212 5.564 -10.311) 12.149 7.660 ( 1.712 -2.965 4.883) 5.963 7.985 ( 2.538 -4.396 9.136) 10.452 8.187 ( -3.247 5.624 2.309) 6.893 8.288 ( -0.575 0.996 -17.030) 17.069 8.447 ( 0.809 -1.400 -4.647) 4.920 8.531 ( 0.315 -0.546 -2.522) 2.599 8.537 ( -0.035 0.060 5.661) 5.661 8.798 ( 1.206 -2.089 0.033) 2.412 8.894 ( -0.672 1.164 0.546) 1.450 8.928 ( 0.464 -0.804 -12.788) 12.821 9.516 ( 3.080 -5.335 3.765) 7.220 9.544 ( 0.068 -0.117 9.195) 9.196 9.644 ( 0.746 -1.292 3.186) 3.518 9.745 ( -0.306 0.530 2.938) 3.001 9.752 ( -1.571 2.720 -0.410) 3.168 9.759 ( -0.352 0.610 -0.421) 0.820 9.846 ( 0.290 -0.502 -2.768) 2.828 9.905 ( -3.075 5.326 -6.215) 8.743 9.972 ( 1.833 -3.174 8.536) 9.289 10.065 ( 1.099 -1.903 2.530) 3.351 10.156 ( -0.758 1.312 0.065) 1.517 10.330 ( 1.855 -3.212 -5.583) 6.703 11.238 ( -2.270 3.931 1.728) 4.857 11.279 ( -1.862 3.225 2.530) 4.502 11.315 ( -1.658 2.871 -1.516) 3.645 11.400 ( -0.260 0.451 -2.308) 2.366 11.771 ( 0.916 -1.587 2.501) 3.100 11.918 ( 0.923 -1.598 -3.457) 3.918 16.741 ( 0.197 -0.341 5.843) 5.856 17.011 ( 0.444 -0.769 -5.036) 5.113 18.275 ( -1.554 2.691 0.823) 3.214 18.317 ( -2.461 4.263 -0.862) 4.998 18.613 ( 1.345 -2.329 2.938) 3.983 18.763 ( 1.800 -3.117 -3.086) 4.741 18.902 ( 0.085 -0.147 0.338) 0.378 18.920 ( -0.331 0.573 -0.352) 0.750 ======================= Grid point 112 (22/36) ======================= q-point: ( 0.22 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( 9.832 17.029 7.732) 21.129 2.087 ( 11.244 19.475 3.311) 22.730 2.319 ( 4.680 8.106 -9.902) 13.626 2.382 ( 7.636 13.226 -9.011) 17.732 2.729 ( 1.725 2.988 3.965) 5.256 2.808 ( -0.210 -0.364 4.365) 4.385 2.864 ( -1.602 -2.775 0.829) 3.310 2.892 ( -1.312 -2.272 -1.353) 2.952 3.175 ( -3.126 -5.414 2.470) 6.722 3.275 ( 0.424 0.734 -2.605) 2.739 3.317 ( -9.687 -16.779 3.168) 19.632 3.583 ( -3.371 -5.838 4.578) 8.149 3.592 ( 3.593 6.224 1.295) 7.303 3.710 ( -5.074 -8.788 -6.612) 12.112 3.735 ( -0.789 -1.366 0.411) 1.630 3.830 ( -1.767 -3.061 6.882) 7.736 4.007 ( 1.930 3.344 -3.537) 5.236 4.256 ( -3.390 -5.871 2.110) 7.100 4.290 ( -4.119 -7.135 -1.639) 8.400 4.374 ( 1.285 2.226 -0.458) 2.610 4.493 ( 2.077 3.598 -1.463) 4.404 4.494 ( 0.673 1.165 -2.989) 3.278 4.613 ( 0.023 0.039 1.897) 1.898 4.800 ( -0.300 -0.519 -6.831) 6.857 4.862 ( 1.277 2.211 -6.934) 7.389 4.990 ( 6.337 10.976 -8.552) 15.289 5.104 ( -5.346 -9.259 6.989) 12.773 5.257 ( 4.361 7.553 5.077) 10.092 5.387 ( 6.999 12.123 -0.959) 14.031 5.396 ( -6.302 -10.915 -5.212) 13.638 5.711 ( 1.314 2.276 4.597) 5.295 5.819 ( -0.498 -0.862 8.002) 8.063 5.861 ( 1.188 2.058 -0.437) 2.417 5.954 ( -4.734 -8.200 3.811) 10.207 6.040 ( -2.540 -4.399 -0.467) 5.101 6.179 ( 0.651 1.128 0.788) 1.522 6.244 ( -0.656 -1.135 -4.237) 4.435 6.252 ( -0.376 -0.651 4.757) 4.816 6.347 ( -1.170 -2.027 -1.793) 2.948 6.362 ( 0.136 0.236 6.058) 6.065 6.459 ( -1.548 -2.682 0.304) 3.111 6.688 ( -1.213 -2.102 3.464) 4.229 6.703 ( 0.928 1.607 -8.116) 8.326 6.814 ( -1.942 -3.364 0.203) 3.889 6.903 ( 2.432 4.212 -0.941) 4.954 7.017 ( 0.245 0.425 -3.894) 3.925 7.126 ( 1.186 2.054 3.357) 4.110 7.192 ( -2.744 -4.752 4.181) 6.899 7.251 ( -1.158 -2.006 -1.929) 3.014 7.298 ( -2.335 -4.044 -1.991) 5.076 7.363 ( -0.649 -1.125 0.521) 1.399 7.524 ( -2.698 -4.674 0.861) 5.465 7.590 ( -3.464 -6.001 -2.168) 7.260 7.656 ( -1.311 -2.271 9.306) 9.668 7.739 ( -0.178 -0.309 -8.138) 8.146 7.936 ( -2.264 -3.921 8.331) 9.481 8.227 ( 1.518 2.630 -2.648) 4.029 8.329 ( 1.409 2.441 -9.079) 9.506 8.389 ( 0.412 0.713 -5.316) 5.379 8.456 ( 1.036 1.794 1.275) 2.432 8.588 ( -0.481 -0.833 3.573) 3.700 8.805 ( 0.236 0.409 -5.438) 5.459 8.857 ( -2.718 -4.707 -1.933) 5.769 9.025 ( -1.819 -3.151 -10.063) 10.700 9.288 ( 3.752 6.498 8.278) 11.173 9.556 ( 2.879 4.986 1.884) 6.058 9.612 ( -1.770 -3.065 9.124) 9.786 9.692 ( 2.042 3.537 0.362) 4.100 9.812 ( 0.518 0.898 2.284) 2.509 9.822 ( -0.411 -0.712 -1.370) 1.597 9.849 ( -1.227 -2.126 0.302) 2.473 9.884 ( -1.039 -1.799 0.784) 2.221 9.954 ( 2.118 3.668 -4.392) 6.101 10.010 ( 1.924 3.332 -1.767) 4.234 10.180 ( -3.854 -6.676 7.183) 10.536 10.481 ( -5.314 -9.203 -4.705) 11.622 11.215 ( 3.912 6.776 0.958) 7.882 11.254 ( 3.786 6.558 -0.395) 7.583 11.262 ( 3.300 5.716 1.436) 6.755 11.321 ( 3.228 5.591 -0.938) 6.524 11.761 ( -0.644 -1.115 1.919) 2.311 11.897 ( -0.301 -0.521 -3.491) 3.543 16.759 ( -0.973 -1.686 6.520) 6.805 17.048 ( -2.049 -3.550 -5.187) 6.611 18.253 ( 2.616 4.530 1.050) 5.335 18.305 ( 3.217 5.572 -1.057) 6.520 18.590 ( -0.363 -0.628 3.047) 3.132 18.756 ( -1.636 -2.834 -3.730) 4.962 18.897 ( 0.055 0.096 0.386) 0.402 18.914 ( 0.447 0.774 -0.250) 0.929 ======================= Grid point 113 (23/36) ======================= q-point: ( 0.33 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.224 ( 10.511 11.110 4.574) 15.964 2.368 ( 3.229 6.033 2.621) 7.328 2.451 ( 1.962 4.665 -2.738) 5.754 2.596 ( -1.551 2.156 -4.825) 5.507 2.685 ( 0.042 -4.996 4.961) 7.041 2.745 ( 1.474 2.595 0.971) 3.138 2.818 ( -0.756 5.090 0.751) 5.201 2.937 ( 1.203 -1.058 -2.105) 2.645 3.028 ( -6.095 -4.313 -0.694) 7.499 3.094 ( -1.783 -6.495 1.364) 6.871 3.245 ( -2.675 -4.561 -8.036) 9.619 3.379 ( -1.429 -10.193 -8.911) 13.614 3.628 ( -2.266 0.467 12.862) 13.069 3.673 ( 0.299 0.315 0.480) 0.647 3.696 ( 1.219 -1.168 6.546) 6.760 3.853 ( 2.902 -1.038 -1.136) 3.285 4.025 ( -8.522 3.060 6.519) 11.157 4.155 ( 5.694 1.160 -6.357) 8.613 4.258 ( 2.611 -8.149 -4.044) 9.465 4.301 ( 2.145 -7.274 0.519) 7.602 4.512 ( -3.600 -6.380 2.799) 7.842 4.560 ( 2.948 1.601 -7.204) 7.947 4.629 ( -0.058 -3.706 -8.112) 8.919 4.836 ( 1.213 -3.469 -6.227) 7.231 4.910 ( 5.935 10.926 6.116) 13.857 5.075 ( -0.199 4.291 2.213) 4.832 5.148 ( 0.471 5.904 -1.472) 6.103 5.209 ( -4.145 -4.792 -2.319) 6.747 5.413 ( 3.203 11.491 5.656) 13.202 5.599 ( 1.063 10.168 -0.294) 10.227 5.725 ( -12.430 2.028 6.070) 13.981 5.792 ( -0.147 -0.535 2.515) 2.575 5.833 ( 0.770 2.523 3.230) 4.170 5.942 ( 1.918 8.814 -1.967) 9.232 5.965 ( -0.893 -3.985 -0.969) 4.197 6.067 ( -0.134 -1.680 2.612) 3.108 6.203 ( -4.412 -3.443 -2.488) 6.124 6.238 ( -6.859 2.757 -1.428) 7.529 6.320 ( 2.026 -4.342 -3.073) 5.692 6.358 ( -2.209 1.389 -2.050) 3.319 6.449 ( 6.165 -8.103 3.236) 10.683 6.624 ( -1.346 -0.910 9.338) 9.478 6.708 ( 3.642 -8.238 -6.603) 11.169 6.774 ( 4.540 -9.237 3.146) 10.762 6.992 ( 1.040 4.652 -3.289) 5.792 7.024 ( 0.100 0.303 -3.863) 3.876 7.101 ( -3.203 0.393 0.458) 3.260 7.147 ( 1.308 -0.800 2.212) 2.692 7.251 ( 0.749 0.529 5.400) 5.478 7.292 ( -1.463 3.765 -1.783) 4.415 7.360 ( 0.589 0.495 -1.939) 2.086 7.444 ( -1.266 -4.180 0.498) 4.396 7.467 ( -2.995 -3.392 -0.271) 4.533 7.626 ( -0.664 0.072 12.531) 12.548 7.724 ( -2.331 1.742 -10.738) 11.125 7.872 ( 2.147 -7.404 9.805) 12.472 8.289 ( 0.592 5.402 -8.405) 10.008 8.339 ( -3.262 2.594 -10.136) 10.959 8.423 ( 1.734 0.912 -2.230) 2.969 8.503 ( 1.922 2.048 1.482) 3.175 8.559 ( -1.776 -1.400 3.228) 3.942 8.756 ( -1.144 -3.671 -2.375) 4.519 8.849 ( 4.080 -1.294 -7.156) 8.338 8.938 ( -3.274 -4.009 -10.756) 11.937 9.427 ( 4.807 3.272 10.200) 11.742 9.554 ( -1.880 -2.223 9.490) 9.927 9.638 ( 1.532 3.524 6.611) 7.646 9.754 ( 1.052 2.319 -0.749) 2.654 9.779 ( -2.632 -0.092 3.538) 4.411 9.804 ( -1.837 0.231 -1.710) 2.520 9.831 ( 0.460 -1.756 -0.683) 1.939 9.880 ( 3.165 -2.953 3.715) 5.705 10.005 ( -2.376 3.169 -2.831) 4.869 10.045 ( -0.047 -0.439 0.980) 1.075 10.132 ( 4.079 1.268 -2.185) 4.797 10.303 ( -4.650 -7.904 -4.982) 10.436 11.322 ( -1.200 5.441 1.150) 5.689 11.328 ( 1.404 5.227 1.021) 5.508 11.372 ( 0.784 3.431 -0.450) 3.548 11.395 ( 1.384 2.249 -1.053) 2.843 11.735 ( 0.207 -2.547 2.406) 3.510 11.884 ( 0.439 -1.720 -3.543) 3.963 16.736 ( -0.260 -0.711 5.693) 5.743 17.000 ( -0.529 -1.522 -4.928) 5.185 18.336 ( 0.252 5.594 1.392) 5.770 18.406 ( 0.023 7.196 -1.421) 7.335 18.557 ( 0.367 -4.201 2.611) 4.960 18.691 ( 0.204 -5.813 -2.765) 6.441 18.901 ( 0.118 0.134 0.544) 0.572 18.928 ( 0.131 0.686 -0.553) 0.890 ======================= Grid point 122 (24/36) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.392 ( -1.467 -2.541 3.310) 4.423 2.392 ( 1.467 2.541 3.310) 4.423 2.532 ( -0.000 -0.000 7.328) 7.328 2.562 ( -2.632 -4.559 -0.917) 5.343 2.562 ( 2.632 4.559 -0.917) 5.343 2.815 ( -0.000 -0.000 4.317) 4.317 2.947 ( 0.000 0.000 -9.915) 9.915 2.972 ( -1.927 -3.338 -0.070) 3.855 2.972 ( 1.927 3.338 -0.070) 3.855 2.995 ( -0.000 -0.000 -2.582) 2.582 3.210 ( -1.907 -3.303 -8.454) 9.275 3.210 ( 1.907 3.303 -8.454) 9.275 3.650 ( -1.066 -1.846 12.942) 13.116 3.650 ( 1.066 1.846 12.942) 13.116 3.678 ( -0.000 -0.000 1.441) 1.441 3.857 ( -0.000 -0.000 -5.499) 5.499 4.120 ( -1.979 -3.427 -0.184) 3.962 4.120 ( 1.979 3.427 -0.184) 3.962 4.221 ( -0.482 -0.834 -2.991) 3.142 4.221 ( 0.482 0.834 -2.991) 3.142 4.328 ( -0.000 -0.000 9.680) 9.680 4.607 ( -0.472 -0.817 -11.163) 11.202 4.607 ( 0.472 0.817 -11.163) 11.202 4.751 ( 0.000 0.000 -8.155) 8.155 5.083 ( -1.973 -3.417 3.292) 5.139 5.083 ( 1.973 3.417 3.292) 5.139 5.202 ( -0.289 -0.501 -0.143) 0.596 5.202 ( 0.289 0.501 -0.143) 0.596 5.621 ( -0.000 -0.000 4.849) 4.849 5.736 ( -3.084 -5.341 10.365) 12.061 5.736 ( 3.084 5.341 10.365) 12.061 5.747 ( -0.000 -0.000 3.796) 3.796 5.835 ( -0.000 -0.000 -3.919) 3.919 5.896 ( -0.000 -0.000 -2.427) 2.427 5.973 ( -0.000 -0.000 5.137) 5.137 6.177 ( -1.406 -2.436 -5.486) 6.165 6.177 ( 1.406 2.436 -5.486) 6.165 6.208 ( 0.000 0.000 -4.316) 4.316 6.317 ( -1.916 -3.319 0.779) 3.911 6.317 ( 1.916 3.319 0.779) 3.911 6.478 ( -5.352 -9.270 -5.911) 12.228 6.478 ( 5.352 9.270 -5.911) 12.228 6.642 ( -1.780 -3.084 8.930) 9.613 6.642 ( 1.780 3.084 8.930) 9.613 7.036 ( -0.055 -0.096 -5.644) 5.645 7.036 ( 0.055 0.096 -5.644) 5.645 7.131 ( -0.511 -0.885 1.550) 1.857 7.131 ( 0.511 0.885 1.550) 1.857 7.252 ( -0.000 -0.000 8.650) 8.650 7.370 ( -0.122 -0.212 -3.504) 3.513 7.370 ( 0.122 0.212 -3.504) 3.513 7.382 ( -0.000 -0.000 0.285) 0.285 7.397 ( -0.000 -0.000 -0.284) 0.284 7.714 ( -3.657 -6.333 13.706) 15.535 7.714 ( 3.657 6.333 13.706) 15.535 7.741 ( 0.000 0.000 -12.065) 12.065 8.353 ( -0.866 -1.500 -13.994) 14.101 8.353 ( 0.866 1.500 -13.994) 14.101 8.456 ( -0.000 -0.000 6.050) 6.050 8.544 ( -0.325 -0.563 3.889) 3.943 8.544 ( 0.325 0.563 3.889) 3.943 8.688 ( 0.000 0.000 -4.315) 4.315 8.859 ( -1.273 -2.205 -11.157) 11.443 8.859 ( 1.273 2.205 -11.157) 11.443 9.500 ( -1.651 -2.860 10.893) 11.382 9.500 ( 1.651 2.860 10.893) 11.382 9.732 ( -2.497 -4.325 11.025) 12.103 9.732 ( 2.497 4.325 11.025) 12.103 9.777 ( -0.000 -0.000 0.493) 0.493 9.802 ( -0.000 -0.000 -0.492) 0.492 9.825 ( -0.895 -1.550 -4.319) 4.676 9.825 ( 0.895 1.550 -4.319) 4.676 9.997 ( -0.000 -0.000 4.280) 4.280 10.148 ( 0.000 0.000 -1.859) 1.859 10.152 ( -2.965 -5.135 -6.676) 8.930 10.152 ( 2.965 5.135 -6.676) 8.930 11.384 ( -0.100 -0.174 0.742) 0.768 11.384 ( 0.100 0.174 0.742) 0.768 11.415 ( -0.155 -0.269 -0.474) 0.567 11.415 ( 0.155 0.269 -0.474) 0.567 11.701 ( -0.000 -0.000 2.768) 2.768 11.863 ( -0.000 -0.000 -3.709) 3.709 16.729 ( -0.000 -0.000 5.463) 5.463 16.985 ( -0.000 -0.000 -4.816) 4.816 18.454 ( -2.925 -5.065 2.021) 6.188 18.454 ( 2.925 5.065 2.021) 6.188 18.556 ( -3.718 -6.440 -2.071) 7.720 18.556 ( 3.718 6.440 -2.071) 7.720 18.902 ( -0.000 -0.000 0.649) 0.649 18.935 ( -0.000 -0.000 -0.674) 0.674 ======================= Grid point 182 (25/36) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( -0.000 -0.000 -28.678) 28.678 1.200 ( 0.000 0.000 -28.678) 28.678 1.200 ( 0.000 0.000 28.678) 28.678 1.200 ( 0.000 -0.000 28.678) 28.678 2.080 ( 0.000 -0.000 -48.072) 48.072 2.080 ( 0.000 0.000 48.072) 48.072 2.843 ( 0.000 -0.000 -10.026) 10.026 2.843 ( 0.000 0.000 -10.026) 10.026 2.843 ( 0.000 0.000 10.026) 10.026 2.843 ( 0.000 -0.000 10.026) 10.026 3.551 ( 0.000 0.000 -8.159) 8.159 3.551 ( 0.000 0.000 8.159) 8.159 3.750 ( -0.000 0.000 -7.696) 7.696 3.750 ( 0.000 0.000 -7.696) 7.696 3.750 ( 0.000 0.000 7.696) 7.696 3.750 ( -0.000 0.000 7.696) 7.696 3.985 ( 0.000 -0.000 -1.032) 1.032 3.985 ( -0.000 0.000 1.032) 1.032 4.949 ( 0.000 -0.000 -0.263) 0.263 4.949 ( 0.000 -0.000 -0.263) 0.263 4.949 ( 0.000 0.000 0.263) 0.263 4.949 ( -0.000 -0.000 0.263) 0.263 5.193 ( 0.000 0.000 -22.657) 22.657 5.193 ( 0.000 0.000 22.657) 22.657 5.325 ( 0.000 0.000 -15.979) 15.979 5.325 ( 0.000 0.000 15.979) 15.979 5.365 ( 0.000 0.000 -5.778) 5.778 5.365 ( 0.000 0.000 -5.778) 5.778 5.365 ( 0.000 -0.000 5.778) 5.778 5.365 ( 0.000 0.000 5.778) 5.778 5.654 ( 0.000 0.000 -16.656) 16.656 5.654 ( -0.000 0.000 16.656) 16.656 5.743 ( 0.000 0.000 -3.496) 3.496 5.743 ( -0.000 -0.000 -3.496) 3.496 5.743 ( -0.000 -0.000 3.496) 3.496 5.743 ( -0.000 -0.000 3.496) 3.496 6.018 ( -0.000 0.000 -7.341) 7.341 6.018 ( -0.000 0.000 -7.341) 7.341 6.018 ( 0.000 0.000 7.341) 7.341 6.018 ( 0.000 -0.000 7.341) 7.341 6.997 ( -0.000 0.000 -3.766) 3.766 6.997 ( -0.000 0.000 -3.766) 3.766 6.997 ( 0.000 0.000 3.766) 3.766 6.997 ( 0.000 -0.000 3.766) 3.766 7.009 ( -0.000 -0.000 -7.725) 7.725 7.009 ( -0.000 -0.000 7.725) 7.725 7.278 ( -0.000 0.000 -5.786) 5.786 7.278 ( 0.000 -0.000 5.786) 5.786 7.578 ( 0.000 0.000 -9.475) 9.475 7.578 ( -0.000 0.000 -9.475) 9.475 7.578 ( 0.000 -0.000 9.475) 9.475 7.578 ( 0.000 0.000 9.475) 9.475 7.842 ( -0.000 0.000 -7.632) 7.632 7.842 ( 0.000 0.000 7.632) 7.632 8.184 ( 0.000 0.000 -1.208) 1.208 8.184 ( 0.000 0.000 -1.208) 1.208 8.184 ( 0.000 0.000 1.208) 1.208 8.184 ( -0.000 0.000 1.208) 1.208 8.324 ( 0.000 0.000 -14.609) 14.609 8.324 ( 0.000 0.000 14.609) 14.609 8.738 ( -0.000 -0.000 -0.823) 0.823 8.738 ( 0.000 0.000 0.823) 0.823 8.955 ( 0.000 0.000 -3.372) 3.372 8.955 ( -0.000 0.000 -3.372) 3.372 8.955 ( 0.000 0.000 3.372) 3.372 8.955 ( 0.000 0.000 3.372) 3.372 9.625 ( 0.000 0.000 -3.454) 3.454 9.625 ( 0.000 0.000 -3.454) 3.454 9.625 ( 0.000 0.000 3.454) 3.454 9.625 ( -0.000 -0.000 3.454) 3.454 10.152 ( -0.000 0.000 -0.336) 0.336 10.152 ( -0.000 0.000 -0.336) 0.336 10.152 ( 0.000 0.000 0.336) 0.336 10.152 ( 0.000 0.000 0.336) 0.336 10.708 ( 0.000 0.000 -1.070) 1.070 10.708 ( 0.000 0.000 -1.070) 1.070 10.708 ( 0.000 -0.000 1.070) 1.070 10.708 ( -0.000 0.000 1.070) 1.070 10.798 ( 0.000 -0.000 -13.323) 13.323 10.798 ( 0.000 -0.000 13.323) 13.323 11.827 ( 0.000 0.000 -1.290) 1.290 11.827 ( 0.000 0.000 1.290) 1.290 17.613 ( 0.000 0.000 -1.058) 1.058 17.613 ( 0.000 0.000 1.058) 1.058 18.072 ( 0.000 -0.000 -0.055) 0.055 18.072 ( 0.000 0.000 -0.055) 0.055 18.072 ( 0.000 -0.000 0.055) 0.055 18.072 ( 0.000 0.000 0.055) 0.055 18.959 ( 0.000 -0.000 -0.249) 0.249 18.959 ( 0.000 -0.000 0.249) 0.249 ======================= Grid point 184 (26/36) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( 8.470 4.890 -20.790) 22.976 1.302 ( 8.470 4.890 20.790) 22.976 1.327 ( 10.607 6.124 -20.147) 23.578 1.327 ( 10.607 6.124 20.147) 23.578 2.276 ( 15.321 8.845 -37.606) 41.560 2.276 ( 15.321 8.845 37.606) 41.560 2.854 ( 1.063 0.614 -8.959) 9.042 2.854 ( 1.063 0.614 8.959) 9.042 2.943 ( 7.984 4.609 -6.170) 11.093 2.943 ( 7.984 4.609 6.170) 11.093 3.496 ( -4.217 -2.435 -7.077) 8.590 3.496 ( -4.217 -2.435 7.077) 8.590 3.718 ( -0.988 -0.570 -4.039) 4.197 3.718 ( -0.988 -0.570 4.039) 4.197 3.831 ( 6.145 3.548 -6.987) 9.958 3.831 ( 6.145 3.548 6.987) 9.958 4.091 ( 7.487 4.322 -2.749) 9.071 4.091 ( 7.487 4.322 2.749) 9.071 4.712 ( -18.829 -10.871 -6.841) 22.792 4.712 ( -18.829 -10.871 6.841) 22.792 4.875 ( -7.312 -4.222 -0.507) 8.459 4.875 ( -7.312 -4.222 0.507) 8.459 4.966 ( -9.201 -5.312 -4.156) 11.409 4.966 ( -9.201 -5.312 4.156) 11.409 5.104 ( -10.775 -6.221 -9.345) 15.560 5.104 ( -10.775 -6.221 9.345) 15.560 5.344 ( -4.866 -2.809 -7.582) 9.437 5.344 ( -4.866 -2.809 7.582) 9.437 5.577 ( 3.450 1.992 -1.557) 4.277 5.577 ( 3.450 1.992 1.557) 4.277 5.663 ( 2.431 1.403 -2.321) 3.642 5.663 ( 2.431 1.403 2.321) 3.642 5.821 ( 9.250 5.340 -10.570) 15.027 5.821 ( 9.250 5.340 10.570) 15.027 5.893 ( 8.580 4.954 -6.262) 11.720 5.893 ( 8.580 4.954 6.262) 11.720 6.058 ( 3.730 2.153 -6.786) 8.037 6.058 ( 3.730 2.153 6.786) 8.037 6.143 ( 8.940 5.162 -1.593) 10.446 6.143 ( 8.940 5.162 1.593) 10.446 6.796 ( -12.105 -6.989 -3.830) 14.493 6.796 ( -12.105 -6.989 3.830) 14.493 7.004 ( -1.997 -1.153 -1.068) 2.541 7.004 ( -1.997 -1.153 1.068) 2.541 7.026 ( -0.282 -0.163 -3.775) 3.789 7.026 ( -0.282 -0.163 3.775) 3.789 7.185 ( -5.575 -3.219 -4.707) 7.975 7.185 ( -5.575 -3.219 4.707) 7.975 7.569 ( -2.122 -1.225 -6.950) 7.370 7.569 ( -2.122 -1.225 6.950) 7.370 7.612 ( 1.695 0.979 -7.257) 7.516 7.612 ( 1.695 0.979 7.257) 7.516 7.803 ( -3.595 -2.075 -4.855) 6.387 7.803 ( -3.595 -2.075 4.855) 6.387 8.163 ( -2.064 -1.191 -4.192) 4.822 8.163 ( -2.064 -1.191 4.192) 4.822 8.186 ( -0.825 -0.476 -5.197) 5.284 8.186 ( -0.825 -0.476 5.197) 5.284 8.306 ( 0.443 0.256 -3.559) 3.596 8.306 ( 0.443 0.256 3.559) 3.596 8.706 ( -0.739 -0.427 -3.119) 3.234 8.706 ( -0.739 -0.427 3.119) 3.234 8.960 ( -0.656 -0.379 -0.737) 1.057 8.960 ( -0.656 -0.379 0.737) 1.057 9.037 ( 5.951 3.436 -4.915) 8.448 9.037 ( 5.951 3.436 4.915) 8.448 9.648 ( 1.734 1.001 -2.679) 3.345 9.648 ( 1.734 1.001 2.679) 3.345 9.675 ( 3.953 2.282 -2.145) 5.044 9.675 ( 3.953 2.282 2.145) 5.044 10.065 ( -6.023 -3.477 -2.445) 7.372 10.065 ( -6.023 -3.477 2.445) 7.372 10.083 ( -4.655 -2.688 -0.255) 5.382 10.083 ( -4.655 -2.688 0.255) 5.382 10.743 ( -3.478 -2.008 -10.660) 11.391 10.743 ( -3.478 -2.008 10.660) 11.391 10.809 ( 7.369 4.255 -1.270) 8.603 10.809 ( 7.369 4.255 1.270) 8.603 10.828 ( 7.542 4.354 -1.327) 8.809 10.828 ( 7.542 4.354 1.327) 8.809 11.814 ( -0.566 -0.327 -1.686) 1.809 11.814 ( -0.566 -0.327 1.686) 1.809 17.339 ( -14.073 -8.125 -9.120) 18.634 17.339 ( -14.073 -8.125 9.120) 18.634 18.089 ( 1.445 0.834 -0.009) 1.669 18.089 ( 1.445 0.834 0.009) 1.669 18.344 ( 13.914 8.033 -7.124) 17.576 18.344 ( 13.914 8.033 7.124) 17.576 18.945 ( -1.070 -0.618 -0.235) 1.257 18.945 ( -1.070 -0.618 0.235) 1.257 ======================= Grid point 186 (27/36) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( 13.880 8.014 -7.567) 17.724 1.568 ( 13.880 8.014 7.567) 17.724 1.658 ( 17.321 10.000 -8.749) 21.831 1.658 ( 17.321 10.000 8.749) 21.831 2.627 ( 10.324 5.960 -16.308) 20.200 2.627 ( 10.324 5.960 16.308) 20.200 2.912 ( 5.129 2.961 -5.923) 8.376 2.912 ( 5.129 2.961 5.923) 8.376 3.169 ( 9.698 5.599 -1.770) 11.338 3.169 ( 9.698 5.599 1.770) 11.338 3.396 ( -2.534 -1.463 -7.077) 7.658 3.396 ( -2.534 -1.463 7.077) 7.658 3.749 ( 3.741 2.160 -0.063) 4.320 3.749 ( 3.741 2.160 0.063) 4.320 3.989 ( 6.534 3.773 -4.180) 8.626 3.989 ( 6.534 3.773 4.180) 8.626 4.166 ( -14.118 -8.151 -8.613) 18.438 4.166 ( -14.118 -8.151 8.613) 18.438 4.343 ( -0.200 -0.116 -4.616) 4.622 4.343 ( -0.200 -0.116 4.616) 4.622 4.599 ( -11.899 -6.870 -0.719) 13.758 4.599 ( -11.899 -6.870 0.719) 13.758 4.804 ( -5.532 -3.194 -0.734) 6.430 4.804 ( -5.532 -3.194 0.734) 6.430 4.902 ( -7.202 -4.158 -3.076) 8.867 4.902 ( -7.202 -4.158 3.076) 8.867 5.216 ( -5.192 -2.998 -0.778) 6.045 5.216 ( -5.192 -2.998 0.778) 6.045 5.559 ( -3.192 -1.843 -3.422) 5.030 5.559 ( -3.192 -1.843 3.422) 5.030 5.690 ( -0.177 -0.102 -0.228) 0.307 5.690 ( -0.177 -0.102 0.228) 0.307 6.031 ( 6.359 3.671 -9.437) 11.957 6.031 ( 6.359 3.671 9.437) 11.957 6.086 ( 6.135 3.542 -8.096) 10.758 6.086 ( 6.135 3.542 8.096) 10.758 6.184 ( 6.371 3.678 -6.622) 9.898 6.184 ( 6.371 3.678 6.622) 9.898 6.339 ( 4.423 2.553 -0.987) 5.201 6.339 ( 4.423 2.553 0.987) 5.201 6.517 ( -7.654 -4.419 -1.978) 9.057 6.517 ( -7.654 -4.419 1.978) 9.057 6.885 ( -6.062 -3.500 -0.084) 7.000 6.885 ( -6.062 -3.500 0.084) 7.000 7.007 ( -2.284 -1.319 -3.096) 4.067 7.007 ( -2.284 -1.319 3.096) 4.067 7.118 ( 0.022 0.013 -7.293) 7.293 7.118 ( 0.022 0.013 7.293) 7.293 7.481 ( -4.770 -2.754 -5.615) 7.866 7.481 ( -4.770 -2.754 5.615) 7.866 7.593 ( -4.381 -2.529 -4.600) 6.837 7.593 ( -4.381 -2.529 4.600) 6.837 7.691 ( -4.686 -2.706 -1.086) 5.519 7.691 ( -4.686 -2.706 1.086) 5.519 8.088 ( -4.029 -2.326 -13.515) 14.294 8.088 ( -4.029 -2.326 13.515) 14.294 8.160 ( -0.939 -0.542 -2.342) 2.581 8.160 ( -0.939 -0.542 2.342) 2.581 8.349 ( 2.383 1.376 -4.181) 5.005 8.349 ( 2.383 1.376 4.181) 5.005 8.729 ( 1.765 1.019 -1.486) 2.522 8.729 ( 1.765 1.019 1.486) 2.522 8.918 ( -2.381 -1.375 -2.732) 3.876 8.918 ( -2.381 -1.375 2.732) 3.876 9.204 ( 8.437 4.871 -3.135) 10.234 9.204 ( 8.437 4.871 3.135) 10.234 9.690 ( 1.735 1.002 -2.193) 2.970 9.690 ( 1.735 1.002 2.193) 2.970 9.773 ( 3.621 2.091 -0.319) 4.194 9.773 ( 3.621 2.091 0.319) 4.194 9.925 ( -5.569 -3.215 -4.650) 7.936 9.925 ( -5.569 -3.215 4.650) 7.936 9.989 ( -2.709 -1.564 -0.405) 3.154 9.989 ( -2.709 -1.564 0.405) 3.154 10.617 ( -6.822 -3.939 -10.441) 13.079 10.617 ( -6.822 -3.939 10.441) 13.079 10.992 ( 7.747 4.473 -1.741) 9.114 10.992 ( 7.747 4.473 1.741) 9.114 11.027 ( 8.641 4.989 -1.459) 10.084 11.027 ( 8.641 4.989 1.459) 10.084 11.817 ( 0.735 0.424 -2.728) 2.857 11.817 ( 0.735 0.424 2.728) 2.857 17.086 ( -7.967 -4.600 -10.320) 13.825 17.086 ( -7.967 -4.600 10.320) 13.825 18.136 ( 2.581 1.490 -0.180) 2.986 18.136 ( 2.581 1.490 0.180) 2.986 18.588 ( 7.265 4.195 -7.217) 11.066 18.588 ( 7.265 4.195 7.217) 11.066 18.918 ( -1.052 -0.607 -0.249) 1.239 18.918 ( -1.052 -0.607 0.249) 1.239 ======================= Grid point 188 (28/36) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.908 ( 15.004 8.663 -0.220) 17.327 1.908 ( 15.004 8.663 0.220) 17.327 2.091 ( 19.502 11.259 -3.976) 22.867 2.091 ( 19.502 11.259 3.976) 22.867 2.685 ( -2.893 -1.670 -6.969) 7.729 2.685 ( -2.893 -1.670 6.969) 7.729 3.036 ( 1.307 0.755 -3.001) 3.360 3.036 ( 1.307 0.755 3.001) 3.360 3.208 ( -1.841 -1.063 -0.216) 2.136 3.208 ( -1.841 -1.063 0.216) 2.136 3.502 ( 5.279 3.048 -7.302) 9.512 3.502 ( 5.279 3.048 7.302) 9.512 3.703 ( -16.566 -9.564 -7.319) 20.481 3.703 ( -16.566 -9.564 7.319) 20.481 3.885 ( 4.006 2.313 -6.620) 8.076 3.885 ( 4.006 2.313 6.620) 8.076 4.130 ( 2.914 1.682 -1.835) 3.832 4.130 ( 2.914 1.682 1.835) 3.832 4.286 ( -0.712 -0.411 -8.096) 8.138 4.286 ( -0.712 -0.411 8.096) 8.138 4.585 ( 4.061 2.345 -4.237) 6.320 4.585 ( 4.061 2.345 4.237) 6.320 4.697 ( -3.839 -2.217 -0.878) 4.519 4.697 ( -3.839 -2.217 0.878) 4.519 4.814 ( 2.255 1.302 -3.596) 4.439 4.814 ( 2.255 1.302 3.596) 4.439 5.130 ( -2.060 -1.190 -4.934) 5.478 5.130 ( -2.060 -1.190 4.934) 5.478 5.452 ( -5.651 -3.263 -4.810) 8.107 5.452 ( -5.651 -3.263 4.810) 8.107 5.669 ( -1.096 -0.633 -2.071) 2.427 5.669 ( -1.096 -0.633 2.071) 2.427 6.036 ( -9.149 -5.282 -2.421) 10.838 6.036 ( -9.149 -5.282 2.421) 10.838 6.108 ( -5.446 -3.144 -2.743) 6.861 6.108 ( -5.446 -3.144 2.743) 6.861 6.200 ( 2.510 1.449 -3.236) 4.344 6.200 ( 2.510 1.449 3.236) 4.344 6.360 ( 1.505 0.869 -1.951) 2.612 6.360 ( 1.505 0.869 1.951) 2.612 6.609 ( 7.424 4.286 -4.639) 9.747 6.609 ( 7.424 4.286 4.639) 9.747 6.802 ( -0.180 -0.104 -0.595) 0.630 6.802 ( -0.180 -0.104 0.595) 0.630 6.969 ( -0.139 -0.080 -3.996) 3.999 6.969 ( -0.139 -0.080 3.996) 3.999 7.133 ( 0.371 0.214 -3.581) 3.607 7.133 ( 0.371 0.214 3.581) 3.607 7.372 ( -4.550 -2.627 -4.410) 6.859 7.372 ( -4.550 -2.627 4.410) 6.859 7.459 ( -5.072 -2.928 -3.440) 6.792 7.459 ( -5.072 -2.928 3.440) 6.792 7.602 ( -3.546 -2.048 -1.408) 4.331 7.602 ( -3.546 -2.048 1.408) 4.331 7.987 ( -4.372 -2.524 -16.431) 17.189 7.987 ( -4.372 -2.524 16.431) 17.189 8.149 ( -0.093 -0.054 -0.965) 0.971 8.149 ( -0.093 -0.054 0.965) 0.971 8.401 ( 2.151 1.242 -5.373) 5.920 8.401 ( 2.151 1.242 5.373) 5.920 8.745 ( -0.781 -0.451 -5.408) 5.483 8.745 ( -0.781 -0.451 5.408) 5.483 8.877 ( -0.857 -0.495 -2.590) 2.773 8.877 ( -0.857 -0.495 2.590) 2.773 9.413 ( 9.117 5.263 -0.881) 10.564 9.413 ( 9.117 5.263 0.881) 10.564 9.723 ( 1.025 0.592 -2.325) 2.609 9.723 ( 1.025 0.592 2.325) 2.609 9.794 ( -2.427 -1.401 -3.923) 4.821 9.794 ( -2.427 -1.401 3.923) 4.821 9.830 ( -2.030 -1.172 -2.391) 3.349 9.830 ( -2.030 -1.172 2.391) 3.349 9.989 ( 2.760 1.594 -1.939) 3.731 9.989 ( 2.760 1.594 1.939) 3.731 10.444 ( -7.950 -4.590 -8.947) 12.819 10.444 ( -7.950 -4.590 8.947) 12.819 11.145 ( 5.304 3.062 -2.165) 6.496 11.145 ( 5.304 3.062 2.165) 6.496 11.204 ( 6.384 3.686 -2.986) 7.953 11.204 ( 6.384 3.686 2.986) 7.953 11.838 ( 0.942 0.544 -3.511) 3.676 11.838 ( 0.942 0.544 3.511) 3.676 16.953 ( -3.940 -2.275 -8.853) 9.953 16.953 ( -3.940 -2.275 8.853) 9.953 18.201 ( 2.789 1.610 -0.394) 3.244 18.201 ( 2.789 1.610 0.394) 3.244 18.694 ( 2.242 1.295 -5.493) 6.073 18.694 ( 2.242 1.295 5.493) 6.073 18.904 ( -0.142 -0.082 -0.086) 0.185 18.904 ( -0.142 -0.082 0.086) 0.185 ======================= Grid point 190 (29/36) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.237 ( 13.010 7.511 -1.427) 15.090 2.237 ( 13.010 7.511 1.427) 15.090 2.450 ( 1.553 0.897 -3.667) 4.082 2.450 ( 1.553 0.897 3.667) 4.082 2.623 ( 6.898 3.983 -4.258) 9.032 2.623 ( 6.898 3.983 4.258) 9.032 2.918 ( -9.152 -5.284 -0.680) 10.590 2.918 ( -9.152 -5.284 0.680) 10.590 3.182 ( -3.459 -1.997 -5.743) 6.996 3.182 ( -3.459 -1.997 5.743) 6.996 3.371 ( -5.752 -3.321 -7.389) 9.935 3.371 ( -5.752 -3.321 7.389) 9.935 3.587 ( 0.459 0.265 -0.992) 1.124 3.587 ( 0.459 0.265 0.992) 1.124 3.897 ( -1.366 -0.789 -9.163) 9.297 3.897 ( -1.366 -0.789 9.163) 9.297 4.191 ( 2.568 1.483 -4.494) 5.384 4.191 ( 2.568 1.483 4.494) 5.384 4.392 ( 4.478 2.586 -13.302) 14.272 4.392 ( 4.478 2.586 13.302) 14.272 4.568 ( -2.200 -1.270 -0.995) 2.728 4.568 ( -2.200 -1.270 0.995) 2.728 4.681 ( 1.111 0.641 -4.083) 4.280 4.681 ( 1.111 0.641 4.083) 4.280 4.950 ( 3.882 2.241 -7.984) 9.156 4.950 ( 3.882 2.241 7.984) 9.156 5.137 ( 2.013 1.162 -8.779) 9.081 5.137 ( 2.013 1.162 8.779) 9.081 5.361 ( 1.313 0.758 -4.902) 5.131 5.361 ( 1.313 0.758 4.902) 5.131 5.650 ( -2.796 -1.614 -0.803) 3.327 5.650 ( -2.796 -1.614 0.803) 3.327 5.787 ( -8.183 -4.725 -4.013) 10.266 5.787 ( -8.183 -4.725 4.013) 10.266 5.950 ( -5.669 -3.273 -2.734) 7.094 5.950 ( -5.669 -3.273 2.734) 7.094 6.272 ( 2.682 1.549 -1.882) 3.624 6.272 ( 2.682 1.549 1.882) 3.624 6.344 ( -1.874 -1.082 -5.156) 5.591 6.344 ( -1.874 -1.082 5.156) 5.591 6.757 ( 5.078 2.932 -4.998) 7.705 6.757 ( 5.078 2.932 4.998) 7.705 6.827 ( 0.077 0.044 -2.675) 2.676 6.827 ( 0.077 0.044 2.675) 2.676 7.010 ( 3.160 1.824 -1.159) 3.828 7.010 ( 3.160 1.824 1.159) 3.828 7.109 ( -2.378 -1.373 -0.431) 2.779 7.109 ( -2.378 -1.373 0.431) 2.779 7.285 ( -2.378 -1.373 -5.834) 6.448 7.285 ( -2.378 -1.373 5.834) 6.448 7.393 ( -1.027 -0.593 -5.355) 5.485 7.393 ( -1.027 -0.593 5.355) 5.485 7.535 ( -1.768 -1.021 -2.809) 3.473 7.535 ( -1.768 -1.021 2.809) 3.473 7.907 ( -2.085 -1.204 -18.024) 18.184 7.907 ( -2.085 -1.204 18.024) 18.184 8.149 ( 0.041 0.024 -0.067) 0.083 8.149 ( 0.041 0.024 0.067) 0.083 8.447 ( 1.442 0.833 -5.117) 5.381 8.447 ( 1.442 0.833 5.117) 5.381 8.709 ( -1.495 -0.863 -9.869) 10.019 8.709 ( -1.495 -0.863 9.869) 10.019 8.873 ( 0.130 0.075 -2.640) 2.645 8.873 ( 0.130 0.075 2.640) 2.645 9.592 ( 5.670 3.273 -2.664) 7.068 9.592 ( 5.670 3.273 2.664) 7.068 9.717 ( -2.271 -1.311 -5.189) 5.814 9.717 ( -2.271 -1.311 5.189) 5.814 9.751 ( 0.099 0.057 -2.417) 2.420 9.751 ( 0.099 0.057 2.417) 2.420 9.794 ( -1.207 -0.697 -1.942) 2.391 9.794 ( -1.207 -0.697 1.942) 2.391 10.087 ( 5.177 2.989 -3.020) 6.698 10.087 ( 5.177 2.989 3.020) 6.698 10.265 ( -7.059 -4.075 -8.463) 11.750 10.265 ( -7.059 -4.075 8.463) 11.750 11.229 ( 1.851 1.069 -2.393) 3.209 11.229 ( 1.851 1.069 2.393) 3.209 11.308 ( 2.377 1.372 -4.132) 4.960 11.308 ( 2.377 1.372 4.132) 4.960 11.854 ( 0.342 0.198 -4.069) 4.088 11.854 ( 0.342 0.198 4.069) 4.088 16.895 ( -1.211 -0.699 -7.896) 8.019 16.895 ( -1.211 -0.699 7.896) 8.019 18.252 ( 1.308 0.755 -0.545) 1.605 18.252 ( 1.308 0.755 0.545) 1.605 18.714 ( 0.087 0.050 -4.594) 4.595 18.714 ( 0.087 0.050 4.594) 4.595 18.907 ( 0.229 0.132 -0.100) 0.283 18.907 ( 0.229 0.132 0.100) 0.283 ======================= Grid point 202 (30/36) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( 8.453 14.641 -20.750) 26.765 1.509 ( 8.453 14.641 20.750) 26.765 1.526 ( 7.897 13.678 -21.415) 26.609 1.526 ( 7.897 13.678 21.415) 26.609 2.561 ( 9.434 16.339 -22.697) 29.515 2.561 ( 9.434 16.339 22.697) 29.515 2.865 ( 0.420 0.728 -6.980) 7.030 2.865 ( 0.420 0.728 6.980) 7.030 3.115 ( 6.512 11.279 -6.891) 14.735 3.115 ( 6.512 11.279 6.891) 14.735 3.432 ( -1.707 -2.957 -6.474) 7.319 3.432 ( -1.707 -2.957 6.474) 7.319 3.705 ( 0.374 0.647 -5.141) 5.195 3.705 ( 0.374 0.647 5.141) 5.195 3.967 ( 4.960 8.590 -6.956) 12.115 3.967 ( 4.960 8.590 6.956) 12.115 4.198 ( 0.472 0.818 -3.981) 4.091 4.198 ( 0.472 0.818 3.981) 4.091 4.390 ( -8.287 -14.354 -1.980) 16.692 4.390 ( -8.287 -14.354 1.980) 16.692 4.701 ( -7.248 -12.554 -2.963) 14.795 4.701 ( -7.248 -12.554 2.963) 14.795 4.832 ( -5.010 -8.678 -4.559) 11.009 4.832 ( -5.010 -8.678 4.559) 11.009 4.908 ( -5.207 -9.019 -5.221) 11.650 4.908 ( -5.207 -9.019 5.221) 11.650 5.267 ( -2.213 -3.833 -3.695) 5.766 5.267 ( -2.213 -3.833 3.695) 5.766 5.579 ( -1.962 -3.398 -5.602) 6.840 5.579 ( -1.962 -3.398 5.602) 6.840 5.719 ( 2.004 3.472 -3.587) 5.379 5.719 ( 2.004 3.472 3.587) 5.379 5.945 ( 3.368 5.834 -11.241) 13.105 5.945 ( 3.368 5.834 11.241) 13.105 6.042 ( 4.418 7.652 -6.862) 11.188 6.042 ( 4.418 7.652 6.862) 11.188 6.157 ( 4.304 7.455 -6.143) 10.576 6.157 ( 4.304 7.455 6.143) 10.576 6.301 ( 5.142 8.907 -2.190) 10.515 6.301 ( 5.142 8.907 2.190) 10.515 6.589 ( -6.810 -11.796 -4.400) 14.314 6.589 ( -6.810 -11.796 4.400) 14.314 6.950 ( -3.630 -6.287 -4.759) 8.680 6.950 ( -3.630 -6.287 4.759) 8.680 6.959 ( -2.287 -3.961 -1.691) 4.877 6.959 ( -2.287 -3.961 1.691) 4.877 7.146 ( 0.277 0.480 -8.243) 8.261 7.146 ( 0.277 0.480 8.243) 8.261 7.547 ( -1.397 -2.420 -7.274) 7.793 7.547 ( -1.397 -2.420 7.274) 7.793 7.562 ( -3.126 -5.415 -5.312) 8.204 7.562 ( -3.126 -5.415 5.312) 8.204 7.739 ( -2.317 -4.013 -0.893) 4.718 7.739 ( -2.317 -4.013 0.893) 4.718 8.118 ( -2.557 -4.428 -12.592) 13.591 8.118 ( -2.557 -4.428 12.592) 13.591 8.154 ( -0.415 -0.720 -5.000) 5.069 8.154 ( -0.415 -0.720 5.000) 5.069 8.345 ( 1.555 2.694 -3.035) 4.346 8.345 ( 1.555 2.694 3.035) 4.346 8.698 ( 0.160 0.277 -6.457) 6.465 8.698 ( 0.160 0.277 6.457) 6.465 8.961 ( -0.543 -0.941 -2.333) 2.573 8.961 ( -0.543 -0.941 2.333) 2.573 9.135 ( 4.067 7.044 -7.128) 10.815 9.135 ( 4.067 7.044 7.128) 10.815 9.686 ( 1.336 2.315 -4.945) 5.621 9.686 ( 1.336 2.315 4.945) 5.621 9.745 ( 2.386 4.133 -3.650) 6.008 9.745 ( 2.386 4.133 3.650) 6.008 9.972 ( -2.904 -5.029 -4.209) 7.172 9.972 ( -2.904 -5.029 4.209) 7.172 9.996 ( -2.768 -4.795 -0.525) 5.561 9.996 ( -2.768 -4.795 0.525) 5.561 10.657 ( -3.590 -6.218 -10.795) 12.964 10.657 ( -3.590 -6.218 10.795) 12.964 10.946 ( 4.481 7.761 -0.897) 9.006 10.946 ( 4.481 7.761 0.897) 9.006 10.973 ( 5.497 9.520 -1.351) 11.076 10.973 ( 5.497 9.520 1.351) 11.076 11.812 ( 0.171 0.296 -2.623) 2.645 11.812 ( 0.171 0.296 2.623) 2.645 17.140 ( -5.483 -9.496 -10.520) 15.196 17.140 ( -5.483 -9.496 10.520) 15.196 18.124 ( 1.505 2.608 -0.555) 3.062 18.124 ( 1.505 2.608 0.555) 3.062 18.536 ( 5.063 8.770 -7.628) 12.678 18.536 ( 5.063 8.770 7.628) 12.678 18.925 ( -0.676 -1.171 -0.274) 1.380 18.925 ( -0.676 -1.171 0.274) 1.380 ======================= Grid point 204 (31/36) ======================= q-point: ( 0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.808 ( 9.509 14.818 -6.318) 18.706 1.808 ( 9.509 14.818 6.318) 18.706 1.891 ( 16.556 13.242 -5.246) 21.840 1.891 ( 16.556 13.242 5.246) 21.840 2.755 ( -2.610 5.775 -8.223) 10.382 2.755 ( -2.610 5.775 8.223) 10.382 2.928 ( 7.821 -1.690 -4.172) 9.024 2.928 ( 7.821 -1.690 4.172) 9.024 3.252 ( -1.656 0.860 -3.486) 3.954 3.252 ( -1.656 0.860 3.486) 3.954 3.480 ( 4.625 9.659 -8.283) 13.539 3.480 ( 4.625 9.659 8.283) 13.539 3.762 ( 3.385 -1.618 -5.551) 6.700 3.762 ( 3.385 -1.618 5.551) 6.700 3.866 ( -12.264 -16.321 -11.729) 23.545 3.866 ( -12.264 -16.321 11.729) 23.545 4.120 ( 2.307 5.336 -7.526) 9.510 4.120 ( 2.307 5.336 7.526) 9.510 4.371 ( -5.836 1.153 -3.755) 7.034 4.371 ( -5.836 1.153 3.755) 7.034 4.502 ( 2.968 -3.431 -3.905) 5.985 4.502 ( 2.968 -3.431 3.905) 5.985 4.703 ( -0.299 -4.477 -4.418) 6.297 4.703 ( -0.299 -4.477 4.418) 6.297 4.771 ( -1.617 -5.447 -1.041) 5.776 4.771 ( -1.617 -5.447 1.041) 5.776 5.219 ( -3.022 3.580 -2.003) 5.095 5.219 ( -3.022 3.580 2.003) 5.095 5.464 ( -3.884 -8.174 -6.529) 11.159 5.464 ( -3.884 -8.174 6.529) 11.159 5.746 ( -3.402 4.417 -3.626) 6.651 5.746 ( -3.402 4.417 3.626) 6.651 6.036 ( 3.681 -2.265 -8.151) 9.226 6.036 ( 3.681 -2.265 8.151) 9.226 6.157 ( 0.006 3.088 -5.198) 6.046 6.157 ( 0.006 3.088 5.198) 6.046 6.202 ( -2.814 -3.592 -3.142) 5.540 6.202 ( -2.814 -3.592 3.142) 5.540 6.393 ( -3.221 4.135 -3.436) 6.268 6.393 ( -3.221 4.135 3.436) 6.268 6.513 ( 6.972 1.906 -4.441) 8.483 6.513 ( 6.972 1.906 4.441) 8.483 6.817 ( -3.058 -2.652 -4.345) 5.938 6.817 ( -3.058 -2.652 4.345) 5.938 6.921 ( 1.978 -3.946 -3.575) 5.680 6.921 ( 1.978 -3.946 3.575) 5.680 7.163 ( -1.135 2.770 -6.295) 6.971 7.163 ( -1.135 2.770 6.295) 6.971 7.405 ( -4.791 -7.049 -4.213) 9.508 7.405 ( -4.791 -7.049 4.213) 9.508 7.500 ( -2.171 -2.522 -6.967) 7.721 7.500 ( -2.171 -2.522 6.967) 7.721 7.644 ( -4.092 -3.428 -1.926) 5.675 7.644 ( -4.092 -3.428 1.926) 5.675 8.024 ( -3.253 -3.567 -14.787) 15.555 8.024 ( -3.253 -3.567 14.787) 15.555 8.148 ( 0.287 -0.584 -6.092) 6.127 8.148 ( 0.287 -0.584 6.092) 6.127 8.389 ( 0.769 2.225 -4.536) 5.111 8.389 ( 0.769 2.225 4.536) 5.111 8.713 ( 1.712 -1.721 -5.267) 5.800 8.713 ( 1.712 -1.721 5.267) 5.800 8.918 ( -3.015 -0.428 -3.083) 4.333 8.918 ( -3.015 -0.428 3.083) 4.333 9.315 ( 8.013 6.718 -6.846) 12.498 9.315 ( 8.013 6.718 6.846) 12.498 9.727 ( 0.613 2.251 -4.448) 5.023 9.727 ( 0.613 2.251 4.448) 5.023 9.801 ( 0.173 -0.148 -2.756) 2.766 9.801 ( 0.173 -0.148 2.756) 2.766 9.879 ( -4.049 -0.578 -2.864) 4.993 9.879 ( -4.049 -0.578 2.864) 4.993 9.944 ( 2.102 -2.246 -0.974) 3.227 9.944 ( 2.102 -2.246 0.974) 3.227 10.506 ( -5.867 -6.941 -9.420) 13.089 10.506 ( -5.867 -6.941 9.420) 13.089 11.104 ( 5.011 6.460 -0.625) 8.200 11.104 ( 5.011 6.460 0.625) 8.200 11.159 ( 5.363 7.461 -0.900) 9.232 11.159 ( 5.363 7.461 0.900) 9.232 11.824 ( 0.761 0.187 -3.395) 3.485 11.824 ( 0.761 0.187 3.395) 3.485 16.988 ( -3.880 -4.635 -9.343) 11.127 16.988 ( -3.880 -4.635 9.343) 11.127 18.189 ( 2.138 3.717 -0.846) 4.371 18.189 ( 2.138 3.717 0.846) 4.371 18.661 ( 2.860 2.334 -6.003) 7.048 18.661 ( 2.860 2.334 6.003) 7.048 18.906 ( -0.368 -0.430 -0.259) 0.623 18.906 ( -0.368 -0.430 0.259) 0.623 ======================= Grid point 206 (32/36) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.121 ( 10.796 11.694 -4.995) 16.681 2.121 ( 10.796 11.694 4.995) 16.681 2.310 ( 16.155 10.182 -4.712) 19.669 2.310 ( 16.155 10.182 4.712) 19.669 2.685 ( -6.913 1.732 -4.847) 8.619 2.685 ( -6.913 1.732 4.847) 8.619 2.976 ( -0.401 -4.898 -2.439) 5.486 2.976 ( -0.401 -4.898 2.439) 5.486 3.189 ( -3.277 -2.621 -4.045) 5.829 3.189 ( -3.277 -2.621 4.045) 5.829 3.426 ( -10.046 -13.108 -7.998) 18.350 3.426 ( -10.046 -13.108 7.998) 18.350 3.614 ( -0.218 3.877 -2.284) 4.505 3.614 ( -0.218 3.877 2.284) 4.505 3.895 ( 2.811 -0.149 -10.373) 10.748 3.895 ( 2.811 -0.149 10.373) 10.748 4.106 ( 1.493 -3.722 -6.615) 7.735 4.106 ( 1.493 -3.722 6.615) 7.735 4.348 ( -0.037 0.249 -8.367) 8.371 4.348 ( -0.037 0.249 8.367) 8.371 4.539 ( 4.976 -4.103 -1.773) 6.688 4.539 ( 4.976 -4.103 1.773) 6.688 4.694 ( -1.538 2.446 -1.007) 3.060 4.694 ( -1.538 2.446 1.007) 3.060 4.865 ( 9.995 6.105 -7.960) 14.161 4.865 ( 9.995 6.105 7.960) 14.161 5.190 ( -5.841 1.681 -7.394) 9.571 5.190 ( -5.841 1.681 7.394) 9.571 5.353 ( 0.318 -0.872 -4.315) 4.414 5.353 ( 0.318 -0.872 4.315) 4.414 5.723 ( -3.533 4.957 -3.549) 7.046 5.723 ( -3.533 4.957 3.549) 7.046 5.924 ( -9.205 -4.179 -2.964) 10.535 5.924 ( -9.205 -4.179 2.964) 10.535 6.068 ( -8.122 -1.860 -1.268) 8.428 6.068 ( -8.122 -1.860 1.268) 8.428 6.216 ( 2.392 0.751 -2.554) 3.579 6.216 ( 2.392 0.751 2.554) 3.579 6.347 ( -1.854 -2.703 -3.133) 4.534 6.347 ( -1.854 -2.703 3.133) 4.534 6.665 ( 8.400 -0.587 -4.333) 9.470 6.665 ( 8.400 -0.587 4.333) 9.470 6.804 ( 0.884 0.596 -4.683) 4.803 6.804 ( 0.884 0.596 4.683) 4.803 6.950 ( 3.570 -1.259 -5.112) 6.361 6.950 ( 3.570 -1.259 5.112) 6.361 7.146 ( -2.695 1.048 -2.502) 3.824 7.146 ( -2.695 1.048 2.502) 3.824 7.295 ( -1.431 -4.148 -3.808) 5.810 7.295 ( -1.431 -4.148 3.808) 5.810 7.445 ( -2.988 1.267 -7.745) 8.398 7.445 ( -2.988 1.267 7.745) 8.398 7.545 ( -2.541 -3.911 -0.953) 4.760 7.545 ( -2.541 -3.911 0.953) 4.760 7.943 ( -3.000 -1.285 -17.554) 17.855 7.943 ( -3.000 -1.285 17.554) 17.855 8.149 ( 0.372 -0.406 -6.338) 6.362 8.149 ( 0.372 -0.406 6.338) 6.362 8.423 ( 1.128 1.347 -4.948) 5.251 8.423 ( 1.128 1.347 4.948) 5.251 8.710 ( 0.249 -2.117 -7.107) 7.420 8.710 ( 0.249 -2.117 7.107) 7.420 8.868 ( -1.030 -1.855 -2.755) 3.478 8.868 ( -1.030 -1.855 2.755) 3.478 9.514 ( 7.210 5.118 -6.317) 10.866 9.514 ( 7.210 5.118 6.317) 10.866 9.741 ( -1.666 0.041 -2.826) 3.281 9.741 ( -1.666 0.041 2.826) 3.281 9.770 ( -0.663 0.290 -4.069) 4.132 9.770 ( -0.663 0.290 4.069) 4.132 9.824 ( -2.663 0.398 -0.820) 2.814 9.824 ( -2.663 0.398 0.820) 2.814 10.014 ( 5.539 1.032 -3.457) 6.610 10.014 ( 5.539 1.032 3.457) 6.610 10.327 ( -6.519 -7.008 -8.326) 12.686 10.327 ( -6.519 -7.008 8.326) 12.686 11.230 ( 2.294 5.320 -1.143) 5.905 11.230 ( 2.294 5.320 1.143) 5.905 11.292 ( 2.807 4.636 -2.048) 5.793 11.292 ( 2.807 4.636 2.048) 5.793 11.836 ( 0.939 -0.949 -3.860) 4.084 11.836 ( 0.939 -0.949 3.860) 4.084 16.907 ( -1.777 -2.125 -8.090) 8.551 16.907 ( -1.777 -2.125 8.090) 8.551 18.261 ( 1.072 4.392 -1.083) 4.649 18.261 ( 1.072 4.392 1.083) 4.649 18.692 ( 1.007 -1.769 -4.698) 5.120 18.692 ( 1.007 -1.769 4.698) 5.120 18.906 ( 0.209 0.337 -0.370) 0.542 18.906 ( 0.209 0.337 0.370) 0.542 ======================= Grid point 208 (33/36) ======================= q-point: ( 0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.380 ( -1.026 1.777 -4.440) 4.892 2.380 ( -1.026 1.777 4.440) 4.892 2.402 ( -0.812 1.406 -4.060) 4.372 2.402 ( -0.812 1.406 4.060) 4.372 2.753 ( -1.455 2.521 -1.546) 3.296 2.753 ( -1.455 2.521 1.546) 3.296 2.849 ( -1.057 1.831 -2.505) 3.278 2.849 ( -1.057 1.831 2.505) 3.278 3.087 ( 3.297 -5.710 -8.324) 10.619 3.087 ( 3.297 -5.710 8.324) 10.619 3.294 ( 2.519 -4.363 -8.256) 9.672 3.294 ( 2.519 -4.363 8.256) 9.672 3.629 ( -1.918 3.322 -0.795) 3.918 3.629 ( -1.918 3.322 0.795) 3.918 3.893 ( -0.298 0.516 -11.095) 11.111 3.893 ( -0.298 0.516 11.095) 11.111 4.134 ( 3.684 -6.381 -8.341) 11.129 4.134 ( 3.684 -6.381 8.341) 11.129 4.326 ( 2.455 -4.252 -10.720) 11.791 4.326 ( 2.455 -4.252 10.720) 11.791 4.601 ( 4.117 -7.131 -3.740) 9.044 4.601 ( 4.117 -7.131 3.740) 9.044 4.671 ( -2.915 5.049 -5.688) 8.145 4.671 ( -2.915 5.049 5.688) 8.145 5.044 ( -3.048 5.279 -4.992) 7.879 5.044 ( -3.048 5.279 4.992) 7.879 5.086 ( 1.897 -3.286 -6.975) 7.940 5.086 ( 1.897 -3.286 6.975) 7.940 5.447 ( -3.233 5.600 -5.492) 8.483 5.447 ( -3.233 5.600 5.492) 8.483 5.673 ( -3.165 5.483 -9.041) 11.038 5.673 ( -3.165 5.483 9.041) 11.038 5.811 ( -3.260 5.646 -2.829) 7.107 5.811 ( -3.260 5.646 2.829) 7.107 5.940 ( -0.913 1.581 -1.686) 2.485 5.940 ( -0.913 1.581 1.686) 2.485 6.255 ( 1.335 -2.313 -2.488) 3.650 6.255 ( 1.335 -2.313 2.488) 3.650 6.307 ( 1.394 -2.415 -7.283) 7.798 6.307 ( 1.394 -2.415 7.283) 7.798 6.751 ( 3.855 -6.676 -5.460) 9.447 6.751 ( 3.855 -6.676 5.460) 9.447 6.813 ( -0.722 1.251 -8.049) 8.178 6.813 ( -0.722 1.251 8.049) 8.178 6.981 ( 2.620 -4.538 -3.614) 6.366 6.981 ( 2.620 -4.538 3.614) 6.366 7.124 ( -1.884 3.264 -4.538) 5.899 7.124 ( -1.884 3.264 4.538) 5.899 7.259 ( 0.438 -0.758 -5.528) 5.596 7.259 ( 0.438 -0.758 5.528) 5.596 7.427 ( -1.665 2.884 -9.268) 9.848 7.427 ( -1.665 2.884 9.268) 9.848 7.499 ( 1.443 -2.499 -2.006) 3.515 7.499 ( 1.443 -2.499 2.006) 3.515 7.908 ( -0.827 1.432 -19.064) 19.135 7.908 ( -0.827 1.432 19.064) 19.135 8.151 ( 0.268 -0.464 -6.400) 6.423 8.151 ( 0.268 -0.464 6.400) 6.423 8.444 ( 0.054 -0.093 -4.950) 4.951 8.444 ( 0.054 -0.093 4.950) 4.951 8.695 ( 0.249 -0.432 -10.286) 10.298 8.695 ( 0.249 -0.432 10.286) 10.298 8.850 ( 1.584 -2.744 -4.132) 5.207 8.850 ( 1.584 -2.744 4.132) 5.207 9.623 ( -0.078 0.135 -5.541) 5.543 9.623 ( -0.078 0.135 5.541) 5.543 9.703 ( -0.267 0.463 -5.982) 6.006 9.703 ( -0.267 0.463 5.982) 6.006 9.787 ( -0.044 0.077 -1.964) 1.966 9.787 ( -0.044 0.077 1.964) 1.966 9.789 ( -1.693 2.932 -4.711) 5.801 9.789 ( -1.693 2.932 4.711) 5.801 10.126 ( 0.342 -0.592 -2.966) 3.044 10.126 ( 0.342 -0.592 2.966) 3.044 10.173 ( 1.995 -3.456 -10.065) 10.827 10.173 ( 1.995 -3.456 10.065) 10.827 11.278 ( -2.027 3.510 -2.116) 4.572 11.278 ( -2.027 3.510 2.116) 4.572 11.341 ( -1.019 1.766 -3.431) 3.991 11.341 ( -1.019 1.766 3.431) 3.991 11.839 ( 0.938 -1.624 -4.143) 4.547 11.839 ( 0.938 -1.624 4.143) 4.547 16.881 ( 0.336 -0.582 -7.642) 7.671 16.881 ( 0.336 -0.582 7.642) 7.671 18.296 ( -2.007 3.477 -1.190) 4.187 18.296 ( -2.007 3.477 1.190) 4.187 18.687 ( 1.565 -2.710 -4.254) 5.281 18.687 ( 1.565 -2.710 4.254) 5.281 18.911 ( -0.122 0.212 -0.488) 0.546 18.911 ( -0.122 0.212 0.488) 0.546 ======================= Grid point 224 (34/36) ======================= q-point: ( 0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( 7.666 13.277 -11.763) 19.324 2.096 ( 7.666 13.277 11.763) 19.324 2.201 ( 9.916 17.175 -8.192) 21.457 2.201 ( 9.916 17.175 8.192) 21.457 2.824 ( -0.942 -1.632 -4.482) 4.862 2.824 ( -0.942 -1.632 4.482) 4.862 2.867 ( -0.730 -1.264 -1.603) 2.168 2.867 ( -0.730 -1.264 1.603) 2.168 3.228 ( -1.957 -3.390 -2.573) 4.685 3.228 ( -1.957 -3.390 2.573) 4.685 3.449 ( -10.694 -18.522 -9.709) 23.489 3.449 ( -10.694 -18.522 9.709) 23.489 3.645 ( 2.843 4.923 -4.571) 7.295 3.645 ( 2.843 4.923 4.571) 7.295 3.833 ( 2.299 3.981 -11.086) 12.001 3.833 ( 2.299 3.981 11.086) 12.001 4.100 ( -3.368 -5.833 -14.922) 16.372 4.100 ( -3.368 -5.833 14.922) 16.372 4.384 ( -2.012 -3.485 -8.149) 9.089 4.384 ( -2.012 -3.485 8.149) 9.089 4.426 ( -0.859 -1.487 -4.941) 5.231 4.426 ( -0.859 -1.487 4.941) 5.231 4.715 ( 1.628 2.820 -7.252) 7.949 4.715 ( 1.628 2.820 7.252) 7.949 4.807 ( 6.276 10.870 -7.528) 14.636 4.807 ( 6.276 10.870 7.528) 14.636 5.259 ( -5.789 -10.027 -8.088) 14.123 5.259 ( -5.789 -10.027 8.088) 14.123 5.347 ( 4.687 8.118 -3.430) 9.982 5.347 ( 4.687 8.118 3.430) 9.982 5.811 ( 1.044 1.809 -4.635) 5.084 5.811 ( 1.044 1.809 4.635) 5.084 5.960 ( -2.948 -5.106 -4.435) 7.378 5.960 ( -2.948 -5.106 4.435) 7.378 6.112 ( -1.311 -2.272 -7.867) 8.293 6.112 ( -1.311 -2.272 7.867) 8.293 6.229 ( 0.514 0.891 -4.203) 4.327 6.229 ( 0.514 0.891 4.203) 4.327 6.408 ( -2.500 -4.331 -5.154) 7.181 6.408 ( -2.500 -4.331 5.154) 7.181 6.515 ( 0.132 0.229 -9.165) 9.169 6.515 ( 0.132 0.229 9.165) 9.169 6.808 ( 0.823 1.426 -7.160) 7.346 6.808 ( 0.823 1.426 7.160) 7.346 6.900 ( 0.303 0.524 -6.810) 6.837 6.900 ( 0.303 0.524 6.810) 6.837 7.207 ( 0.687 1.189 -3.830) 4.069 7.207 ( 0.687 1.189 3.830) 4.069 7.257 ( -2.961 -5.129 -2.471) 6.417 7.257 ( -2.961 -5.129 2.471) 6.417 7.482 ( -0.233 -0.404 -11.114) 11.124 7.482 ( -0.233 -0.404 11.114) 11.124 7.548 ( -3.221 -5.579 -1.757) 6.677 7.548 ( -3.221 -5.579 1.757) 6.677 7.967 ( -0.985 -1.706 -16.678) 16.794 7.967 ( -0.985 -1.706 16.678) 16.794 8.133 ( -0.545 -0.944 -10.718) 10.773 8.133 ( -0.545 -0.944 10.718) 10.773 8.437 ( 1.466 2.539 -3.904) 4.882 8.437 ( 1.466 2.539 3.904) 4.882 8.681 ( -0.707 -1.224 -6.075) 6.237 8.681 ( -0.707 -1.224 6.075) 6.237 8.871 ( -2.336 -4.047 -4.545) 6.518 8.871 ( -2.336 -4.047 4.545) 6.518 9.473 ( 4.937 8.550 -8.718) 13.171 9.473 ( 4.937 8.550 8.718) 13.171 9.767 ( 0.874 1.513 -4.746) 5.057 9.767 ( 0.874 1.513 4.746) 5.057 9.769 ( -1.274 -2.207 -6.019) 6.537 9.769 ( -1.274 -2.207 6.019) 6.537 9.873 ( -0.555 -0.961 -2.632) 2.856 9.873 ( -0.555 -0.961 2.632) 2.856 9.946 ( 1.602 2.775 -4.339) 5.394 9.946 ( 1.602 2.775 4.339) 5.394 10.349 ( -4.983 -8.630 -8.464) 13.074 10.349 ( -4.983 -8.630 8.464) 13.074 11.238 ( 3.774 6.536 -1.199) 7.642 11.238 ( 3.774 6.536 1.199) 7.642 11.295 ( 3.264 5.654 -1.664) 6.737 11.295 ( 3.264 5.654 1.664) 6.737 11.819 ( -0.397 -0.687 -3.842) 3.923 11.819 ( -0.397 -0.687 3.842) 3.923 16.912 ( -1.685 -2.919 -8.155) 8.824 16.912 ( -1.685 -2.919 8.155) 8.824 18.279 ( 2.915 5.048 -1.490) 6.017 18.279 ( 2.915 5.048 1.490) 6.017 18.669 ( -0.844 -1.461 -4.683) 4.978 18.669 ( -0.844 -1.461 4.683) 4.978 18.906 ( 0.213 0.369 -0.491) 0.650 18.906 ( 0.213 0.369 0.491) 0.650 ======================= Grid point 226 (35/36) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.341 ( 7.018 9.866 -6.579) 13.780 2.341 ( 7.018 9.866 6.579) 13.780 2.468 ( 1.843 4.591 -6.335) 8.038 2.468 ( 1.843 4.591 6.335) 8.038 2.766 ( -0.182 5.916 -1.954) 6.233 2.766 ( -0.182 5.916 1.954) 6.233 2.861 ( 1.549 -6.308 -4.629) 7.976 2.861 ( 1.549 -6.308 4.629) 7.976 3.083 ( -9.581 -5.711 -6.638) 12.980 3.083 ( -9.581 -5.711 6.638) 12.980 3.200 ( 0.514 -8.979 -7.866) 11.948 3.200 ( 0.514 -8.979 7.866) 11.948 3.695 ( -0.942 3.711 -2.969) 4.845 3.695 ( -0.942 3.711 2.969) 4.845 3.905 ( 0.853 1.123 -12.893) 12.970 3.905 ( 0.853 1.123 12.893) 12.970 4.002 ( 1.377 -6.102 -11.645) 13.219 4.002 ( 1.377 -6.102 11.645) 13.219 4.314 ( -3.135 0.276 -12.089) 12.492 4.314 ( -3.135 0.276 12.089) 12.492 4.435 ( 6.361 -5.284 -8.983) 12.210 4.435 ( 6.361 -5.284 8.983) 12.210 4.682 ( -2.041 -7.139 -8.535) 11.313 4.682 ( -2.041 -7.139 8.535) 11.313 5.055 ( 4.213 10.056 -7.095) 13.008 5.055 ( 4.213 10.056 7.095) 13.008 5.144 ( -1.839 -0.092 -3.943) 4.351 5.144 ( -1.839 -0.092 3.943) 4.351 5.537 ( 3.964 13.698 -5.714) 15.362 5.537 ( 3.964 13.698 5.714) 15.362 5.823 ( -5.507 3.136 -2.843) 6.946 5.823 ( -5.507 3.136 2.843) 6.946 5.887 ( 1.293 1.257 -1.803) 2.550 5.887 ( 1.293 1.257 1.803) 2.550 6.021 ( -8.859 -1.829 -7.408) 11.692 6.021 ( -8.859 -1.829 7.408) 11.692 6.214 ( 2.730 -4.891 -4.817) 7.388 6.214 ( 2.730 -4.891 4.817) 7.388 6.292 ( -5.765 0.900 -3.020) 6.570 6.292 ( -5.765 0.900 3.020) 6.570 6.553 ( 7.773 -9.254 -6.807) 13.871 6.553 ( 7.773 -9.254 6.807) 13.871 6.832 ( -0.077 1.210 -10.096) 10.169 6.832 ( -0.077 1.210 10.096) 10.169 6.897 ( 1.305 -3.441 -7.651) 8.490 6.897 ( 1.305 -3.441 7.651) 8.490 7.197 ( -1.920 3.665 -5.298) 6.722 7.197 ( -1.920 3.665 5.298) 6.722 7.248 ( 1.118 -0.457 -5.243) 5.380 7.248 ( 1.118 -0.457 5.243) 5.380 7.451 ( -0.930 -4.371 -0.755) 4.532 7.451 ( -0.930 -4.371 0.755) 4.532 7.473 ( -0.979 0.387 -11.943) 11.989 7.473 ( -0.979 0.387 11.943) 11.989 7.955 ( -1.413 2.580 -18.802) 19.030 7.955 ( -1.413 2.580 18.802) 19.030 8.114 ( 1.058 -3.254 -13.138) 13.576 8.114 ( 1.058 -3.254 13.138) 13.576 8.482 ( -1.022 4.868 -3.719) 6.210 8.482 ( -1.022 4.868 3.719) 6.210 8.675 ( 1.595 -1.237 -7.806) 8.063 8.675 ( 1.595 -1.237 7.806) 8.063 8.781 ( -0.733 -6.445 -4.354) 7.812 8.781 ( -0.733 -6.445 4.354) 7.812 9.621 ( 3.106 5.103 -8.084) 10.052 9.621 ( 3.106 5.103 8.084) 10.052 9.724 ( -1.798 -1.128 -7.024) 7.338 9.724 ( -1.798 -1.128 7.024) 7.338 9.787 ( 0.257 0.438 -1.239) 1.340 9.787 ( 0.257 0.438 1.239) 1.340 9.861 ( -2.246 3.746 -7.649) 8.808 9.861 ( -2.246 3.746 7.649) 8.808 10.029 ( 6.298 0.112 -6.588) 9.115 10.029 ( 6.298 0.112 6.588) 9.115 10.175 ( -5.191 -7.631 -7.204) 11.708 10.175 ( -5.191 -7.631 7.204) 11.708 11.342 ( 0.686 5.181 -0.415) 5.243 11.342 ( 0.686 5.181 0.415) 5.243 11.371 ( 0.408 2.949 -0.968) 3.131 11.371 ( 0.408 2.949 0.968) 3.131 11.803 ( 0.412 -2.059 -4.228) 4.721 11.803 ( 0.412 -2.059 4.228) 4.721 16.873 ( -0.435 -1.195 -7.465) 7.573 16.873 ( -0.435 -1.195 7.465) 7.573 18.371 ( 0.128 6.393 -1.988) 6.696 18.371 ( 0.128 6.393 1.988) 6.696 18.623 ( 0.331 -4.948 -3.792) 6.243 18.623 ( 0.331 -4.948 3.792) 6.243 18.914 ( 0.115 0.398 -0.776) 0.880 18.914 ( 0.115 0.398 0.776) 0.880 ======================= Grid point 244 (36/36) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.34e-04 3.34e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 31 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.487 ( -1.540 -2.668 -5.675) 6.457 2.487 ( 1.540 2.668 -5.675) 6.457 2.487 ( -1.540 -2.668 5.675) 6.457 2.487 ( 1.540 2.668 5.675) 6.457 2.724 ( -0.000 -0.000 -11.535) 11.535 2.724 ( 0.000 0.000 11.535) 11.535 2.915 ( -0.000 -0.000 -5.233) 5.233 2.915 ( -0.000 -0.000 5.233) 5.233 3.048 ( -1.691 -2.929 -7.279) 8.026 3.048 ( 1.691 2.929 -7.279) 8.026 3.048 ( -1.691 -2.929 7.279) 8.026 3.048 ( 1.691 2.929 7.279) 8.026 3.742 ( -0.000 -0.000 -5.143) 5.143 3.742 ( -0.000 -0.000 5.143) 5.143 3.921 ( -0.045 -0.077 -14.020) 14.020 3.921 ( 0.045 0.077 -14.020) 14.020 3.921 ( -0.045 -0.077 14.020) 14.020 3.921 ( 0.045 0.077 14.020) 14.020 4.366 ( -1.192 -2.065 -12.000) 12.235 4.366 ( 1.192 2.065 -12.000) 12.235 4.366 ( -1.192 -2.065 12.000) 12.235 4.366 ( 1.192 2.065 12.000) 12.235 4.548 ( 0.000 0.000 -11.704) 11.704 4.548 ( 0.000 0.000 11.704) 11.704 5.161 ( -0.358 -0.620 -3.714) 3.783 5.161 ( 0.358 0.620 -3.714) 3.783 5.161 ( -0.358 -0.620 3.714) 3.783 5.161 ( 0.358 0.620 3.714) 3.783 5.733 ( -0.000 -0.000 -6.015) 6.015 5.733 ( -0.000 -0.000 6.015) 6.015 5.830 ( -0.000 -0.000 -4.136) 4.136 5.830 ( -0.000 -0.000 4.136) 4.136 5.980 ( -2.981 -5.164 -12.939) 14.247 5.980 ( 2.981 5.164 -12.939) 14.247 5.980 ( -2.981 -5.164 12.939) 14.247 5.980 ( 2.981 5.164 12.939) 14.247 6.096 ( -0.000 -0.000 -6.650) 6.650 6.096 ( -0.000 -0.000 6.650) 6.650 6.372 ( -3.368 -5.834 -4.300) 7.992 6.372 ( -3.368 -5.834 4.300) 7.992 6.372 ( 3.368 5.834 -4.300) 7.992 6.372 ( 3.368 5.834 4.300) 7.992 6.850 ( -0.588 -1.019 -10.961) 11.024 6.850 ( 0.588 1.019 -10.961) 11.024 6.850 ( -0.588 -1.019 10.961) 11.024 6.850 ( 0.588 1.019 10.961) 11.024 7.249 ( -0.288 -0.498 -7.493) 7.515 7.249 ( 0.288 0.498 -7.493) 7.515 7.249 ( -0.288 -0.498 7.493) 7.515 7.249 ( 0.288 0.498 7.493) 7.515 7.390 ( -0.000 -0.000 -0.402) 0.402 7.390 ( -0.000 -0.000 0.402) 0.402 7.478 ( -0.000 -0.000 -13.504) 13.504 7.478 ( -0.000 -0.000 13.504) 13.504 8.031 ( -2.253 -3.903 -17.409) 17.983 8.031 ( 2.253 3.903 -17.409) 17.983 8.031 ( -2.253 -3.903 17.409) 17.983 8.031 ( 2.253 3.903 17.409) 17.983 8.581 ( -0.000 -0.000 -6.281) 6.281 8.581 ( -0.000 -0.000 6.281) 6.281 8.664 ( -0.393 -0.681 -8.244) 8.281 8.664 ( 0.393 0.681 -8.244) 8.281 8.664 ( -0.393 -0.681 8.244) 8.281 8.664 ( 0.393 0.681 8.244) 8.281 9.694 ( -1.100 -1.906 -8.477) 8.758 9.694 ( 1.100 1.906 -8.477) 8.758 9.694 ( -1.100 -1.906 8.477) 8.758 9.694 ( 1.100 1.906 8.477) 8.758 9.790 ( -0.000 -0.000 -0.696) 0.696 9.790 ( -0.000 -0.000 0.696) 0.696 9.969 ( -3.096 -5.362 -11.490) 13.052 9.969 ( 3.096 5.362 -11.490) 13.052 9.969 ( -3.096 -5.362 11.490) 13.052 9.969 ( 3.096 5.362 11.490) 13.052 10.087 ( -0.000 -0.000 -4.257) 4.257 10.087 ( -0.000 -0.000 4.257) 4.257 11.402 ( -0.063 -0.108 -0.888) 0.897 11.402 ( 0.063 0.108 -0.888) 0.897 11.402 ( -0.063 -0.108 0.888) 0.897 11.402 ( 0.063 0.108 0.888) 0.897 11.776 ( -0.000 -0.000 -4.608) 4.608 11.776 ( -0.000 -0.000 4.608) 4.608 16.861 ( -0.000 -0.000 -7.236) 7.236 16.861 ( -0.000 -0.000 7.236) 7.236 18.504 ( -3.315 -5.741 -2.892) 7.232 18.504 ( -3.315 -5.741 2.892) 7.232 18.504 ( 3.315 5.741 -2.892) 7.232 18.504 ( 3.315 5.741 2.892) 7.232 18.919 ( -0.000 -0.000 -0.935) 0.935 18.919 ( -0.000 -0.000 0.935) 0.935 =================== 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 3/29160 10.0 1948.173 1948.173 1219.837 -0.000 0.000 -0.000 3/29160 20.0 659.449 659.449 530.248 -0.000 0.000 -0.000 3/29160 30.0 195.374 195.374 162.435 -0.000 0.000 -0.000 3/29160 40.0 82.342 82.342 69.996 -0.000 0.000 -0.000 3/29160 50.0 43.978 43.978 37.853 -0.000 0.000 -0.000 3/29160 60.0 27.428 27.428 23.785 -0.000 0.000 -0.000 3/29160 70.0 18.998 18.998 16.560 -0.000 0.000 -0.000 3/29160 80.0 14.162 14.162 12.397 -0.000 0.000 -0.000 3/29160 90.0 11.133 11.133 9.783 -0.000 0.000 -0.000 3/29160 100.0 9.104 9.104 8.029 -0.000 0.000 -0.000 3/29160 110.0 7.672 7.672 6.790 -0.000 0.000 -0.000 3/29160 120.0 6.617 6.617 5.876 -0.000 0.000 -0.000 3/29160 130.0 5.814 5.814 5.179 -0.000 0.000 -0.000 3/29160 140.0 5.184 5.184 4.631 -0.000 0.000 -0.000 3/29160 150.0 4.678 4.678 4.191 -0.000 0.000 -0.000 3/29160 160.0 4.264 4.264 3.829 -0.000 0.000 -0.000 3/29160 170.0 3.919 3.919 3.527 -0.000 0.000 -0.000 3/29160 180.0 3.627 3.627 3.272 -0.000 0.000 -0.000 3/29160 190.0 3.377 3.377 3.052 -0.000 0.000 -0.000 3/29160 200.0 3.161 3.161 2.862 -0.000 0.000 -0.000 3/29160 210.0 2.972 2.972 2.695 -0.000 0.000 -0.000 3/29160 220.0 2.805 2.805 2.547 -0.000 0.000 -0.000 3/29160 230.0 2.657 2.657 2.416 -0.000 0.000 -0.000 3/29160 240.0 2.524 2.524 2.298 -0.000 0.000 -0.000 3/29160 250.0 2.404 2.404 2.191 -0.000 0.000 -0.000 3/29160 260.0 2.296 2.296 2.095 -0.000 0.000 -0.000 3/29160 270.0 2.198 2.198 2.007 -0.000 0.000 -0.000 3/29160 280.0 2.108 2.108 1.926 -0.000 0.000 -0.000 3/29160 290.0 2.025 2.025 1.852 -0.000 0.000 -0.000 3/29160 300.0 1.949 1.949 1.784 -0.000 0.000 -0.000 3/29160 310.0 1.878 1.878 1.721 -0.000 0.000 -0.000 3/29160 320.0 1.813 1.813 1.662 -0.000 0.000 -0.000 3/29160 330.0 1.752 1.752 1.607 -0.000 0.000 -0.000 3/29160 340.0 1.696 1.696 1.556 -0.000 0.000 -0.000 3/29160 350.0 1.643 1.643 1.508 -0.000 0.000 -0.000 3/29160 360.0 1.593 1.593 1.463 -0.000 0.000 -0.000 3/29160 370.0 1.546 1.546 1.421 -0.000 0.000 -0.000 3/29160 380.0 1.502 1.502 1.381 -0.000 0.000 -0.000 3/29160 390.0 1.461 1.461 1.344 -0.000 0.000 -0.000 3/29160 400.0 1.422 1.422 1.308 -0.000 0.000 -0.000 3/29160 410.0 1.385 1.385 1.275 -0.000 0.000 -0.000 3/29160 420.0 1.350 1.350 1.243 -0.000 0.000 -0.000 3/29160 430.0 1.316 1.316 1.212 -0.000 0.000 -0.000 3/29160 440.0 1.285 1.285 1.184 -0.000 0.000 -0.000 3/29160 450.0 1.255 1.255 1.156 -0.000 0.000 -0.000 3/29160 460.0 1.226 1.226 1.130 -0.000 0.000 -0.000 3/29160 470.0 1.198 1.198 1.105 -0.000 0.000 -0.000 3/29160 480.0 1.172 1.172 1.081 -0.000 0.000 -0.000 3/29160 490.0 1.147 1.147 1.058 -0.000 0.000 -0.000 3/29160 500.0 1.123 1.123 1.036 -0.000 0.000 -0.000 3/29160 510.0 1.100 1.100 1.015 -0.000 0.000 -0.000 3/29160 520.0 1.078 1.078 0.995 -0.000 0.000 -0.000 3/29160 530.0 1.057 1.057 0.976 -0.000 0.000 -0.000 3/29160 540.0 1.037 1.037 0.957 -0.000 0.000 -0.000 3/29160 550.0 1.017 1.017 0.939 -0.000 0.000 -0.000 3/29160 560.0 0.998 0.998 0.922 -0.000 0.000 -0.000 3/29160 570.0 0.980 0.980 0.906 -0.000 0.000 -0.000 3/29160 580.0 0.963 0.963 0.890 -0.000 0.000 -0.000 3/29160 590.0 0.946 0.946 0.874 -0.000 0.000 -0.000 3/29160 600.0 0.930 0.930 0.859 -0.000 0.000 -0.000 3/29160 610.0 0.914 0.914 0.845 -0.000 0.000 -0.000 3/29160 620.0 0.899 0.899 0.831 -0.000 0.000 -0.000 3/29160 630.0 0.884 0.884 0.817 -0.000 0.000 -0.000 3/29160 640.0 0.870 0.870 0.804 -0.000 0.000 -0.000 3/29160 650.0 0.856 0.856 0.792 -0.000 0.000 -0.000 3/29160 660.0 0.843 0.843 0.780 -0.000 0.000 -0.000 3/29160 670.0 0.830 0.830 0.768 -0.000 0.000 -0.000 3/29160 680.0 0.818 0.818 0.756 -0.000 0.000 -0.000 3/29160 690.0 0.805 0.805 0.745 -0.000 0.000 -0.000 3/29160 700.0 0.794 0.794 0.734 -0.000 0.000 -0.000 3/29160 710.0 0.782 0.782 0.724 -0.000 0.000 -0.000 3/29160 720.0 0.771 0.771 0.713 -0.000 0.000 -0.000 3/29160 730.0 0.760 0.760 0.704 -0.000 0.000 -0.000 3/29160 740.0 0.750 0.750 0.694 -0.000 0.000 -0.000 3/29160 750.0 0.740 0.740 0.685 -0.000 0.000 -0.000 3/29160 760.0 0.730 0.730 0.675 -0.000 0.000 -0.000 3/29160 770.0 0.720 0.720 0.667 -0.000 0.000 -0.000 3/29160 780.0 0.711 0.711 0.658 -0.000 0.000 -0.000 3/29160 790.0 0.702 0.702 0.649 -0.000 0.000 -0.000 3/29160 800.0 0.693 0.693 0.641 -0.000 0.000 -0.000 3/29160 810.0 0.684 0.684 0.633 -0.000 0.000 -0.000 3/29160 820.0 0.675 0.675 0.625 -0.000 0.000 -0.000 3/29160 830.0 0.667 0.667 0.618 -0.000 0.000 -0.000 3/29160 840.0 0.659 0.659 0.610 -0.000 0.000 -0.000 3/29160 850.0 0.651 0.651 0.603 -0.000 0.000 -0.000 3/29160 860.0 0.644 0.644 0.596 -0.000 0.000 -0.000 3/29160 870.0 0.636 0.636 0.589 -0.000 0.000 -0.000 3/29160 880.0 0.629 0.629 0.582 -0.000 0.000 -0.000 3/29160 890.0 0.622 0.622 0.576 -0.000 0.000 -0.000 3/29160 900.0 0.615 0.615 0.569 -0.000 0.000 -0.000 3/29160 910.0 0.608 0.608 0.563 -0.000 0.000 -0.000 3/29160 920.0 0.601 0.601 0.557 -0.000 0.000 -0.000 3/29160 930.0 0.595 0.595 0.551 -0.000 0.000 -0.000 3/29160 940.0 0.588 0.588 0.545 -0.000 0.000 -0.000 3/29160 950.0 0.582 0.582 0.539 -0.000 0.000 -0.000 3/29160 960.0 0.576 0.576 0.533 -0.000 0.000 -0.000 3/29160 970.0 0.570 0.570 0.528 -0.000 0.000 -0.000 3/29160 980.0 0.564 0.564 0.522 -0.000 0.000 -0.000 3/29160 990.0 0.558 0.558 0.517 -0.000 0.000 -0.000 3/29160 1000.0 0.552 0.552 0.512 -0.000 0.000 -0.000 3/29160 Thermal conductivity related properties were written into "kappa-m994.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 00:34:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|