----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:28:48]------------------------- 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 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmmn (59) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.726502829999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.736534400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.904056389999999 Atomic positions (fractional): *1 K 0.79217174802799 0.85202521007292 0.89341592113187 39.098 2 K 0.29217174802799 0.64797478992708 0.10658407886813 39.098 3 K 0.20782825197201 0.14797478992708 0.89341592113187 39.098 4 K 0.70782825197201 0.35202521007292 0.10658407886813 39.098 5 K 0.70782825197201 0.64797478992708 0.10658407886813 39.098 6 K 0.20782825197201 0.85202521007292 0.89341592113187 39.098 7 K 0.29217174802799 0.35202521007292 0.10658407886813 39.098 8 K 0.79217174802799 0.14797478992708 0.89341592113187 39.098 *9 K 0.00000000000000 0.78068029404740 0.58897265549051 39.098 10 K 0.50000000000000 0.71931970595260 0.41102734450949 39.098 11 K 0.00000000000000 0.21931970595260 0.58897265549051 39.098 12 K 0.50000000000000 0.28068029404740 0.41102734450949 39.098 *13 K 0.79802062762922 0.14814414658984 0.29753801372816 39.098 14 K 0.29802062762922 0.35185585341016 0.70246198627184 39.098 15 K 0.20197937237078 0.85185585341016 0.29753801372816 39.098 16 K 0.70197937237078 0.64814414658984 0.70246198627184 39.098 17 K 0.70197937237078 0.35185585341016 0.70246198627184 39.098 18 K 0.20197937237078 0.14814414658984 0.29753801372816 39.098 19 K 0.29802062762922 0.64814414658984 0.70246198627184 39.098 20 K 0.79802062762922 0.85185585341016 0.29753801372816 39.098 *21 K 0.00000000000000 0.00000000000000 0.09682647101747 39.098 22 K 0.50000000000000 0.50000000000000 0.90317352898253 39.098 *23 K 0.50000000000000 0.00000000000000 0.41605780608712 39.098 24 K 0.00000000000000 0.50000000000000 0.58394219391288 39.098 *25 As 0.00000000000000 0.72796409798905 0.08995946581537 74.922 26 As 0.50000000000000 0.22796409798905 0.91004053418463 74.922 27 As 0.00000000000000 0.27203590201095 0.08995946581537 74.922 *28 As 0.69221207456955 0.85467035525595 0.58999314649155 74.922 29 As 0.50000000000000 0.77203590201095 0.91004053418463 74.922 30 As 0.19221207456955 0.64532964474405 0.41000685350845 74.922 31 As 0.30778792543045 0.14532964474405 0.58999314649155 74.922 32 As 0.80778792543045 0.35467035525595 0.41000685350845 74.922 33 As 0.80778792543045 0.64532964474405 0.41000685350845 74.922 34 As 0.30778792543045 0.85467035525595 0.58999314649155 74.922 35 As 0.19221207456955 0.35467035525595 0.41000685350845 74.922 36 As 0.69221207456955 0.14532964474405 0.58999314649155 74.922 *37 As 0.68158538216840 0.00000000000000 0.09695184064910 74.922 38 As 0.18158538216840 0.50000000000000 0.90304815935090 74.922 39 As 0.31841461783160 0.00000000000000 0.09695184064910 74.922 40 As 0.81841461783160 0.50000000000000 0.90304815935090 74.922 *41 As 0.00000000000000 0.00000000000000 0.78146109888975 74.922 42 As 0.50000000000000 0.50000000000000 0.21853890111025 74.922 *43 As 0.00000000000000 0.00000000000000 0.42272329812556 74.922 44 As 0.50000000000000 0.50000000000000 0.57727670187444 74.922 *45 Sn 0.50000000000000 0.89727433930782 0.73200050877879 118.710 46 Sn 0.00000000000000 0.60272566069218 0.26799949122121 118.710 47 Sn 0.50000000000000 0.10272566069218 0.73200050877879 118.710 48 Sn 0.00000000000000 0.39727433930782 0.26799949122121 118.710 *49 Sn 0.50000000000000 0.87372081235899 0.11880556428155 118.710 50 Sn 0.00000000000000 0.62627918764101 0.88119443571845 118.710 51 Sn 0.50000000000000 0.12627918764102 0.11880556428155 118.710 *52 Sn 0.66946857782929 0.50000000000000 0.39804845098989 118.710 53 Sn 0.16946857782929 0.00000000000000 0.60195154901011 118.710 54 Sn 0.33053142217071 0.50000000000000 0.39804845098989 118.710 55 Sn 0.83053142217071 0.00000000000000 0.60195154901011 118.710 56 Sn 0.00000000000000 0.37372081235899 0.88119443571845 118.710 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.726502829999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.736534400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.904056389999999 Atomic positions (fractional): *1 K 0.79217174802799 0.85202521007292 0.89341592113187 39.098 > 1 2 K 0.29217174802799 0.64797478992708 0.10658407886813 39.098 > 2 3 K 0.20782825197201 0.14797478992708 0.89341592113187 39.098 > 3 4 K 0.70782825197201 0.35202521007292 0.10658407886813 39.098 > 4 5 K 0.70782825197201 0.64797478992708 0.10658407886813 39.098 > 5 6 K 0.20782825197201 0.85202521007292 0.89341592113187 39.098 > 6 7 K 0.29217174802799 0.35202521007292 0.10658407886813 39.098 > 7 8 K 0.79217174802799 0.14797478992708 0.89341592113187 39.098 > 8 *9 K 0.00000000000000 0.78068029404740 0.58897265549051 39.098 > 9 10 K 0.50000000000000 0.71931970595260 0.41102734450949 39.098 > 10 11 K 0.00000000000000 0.21931970595260 0.58897265549051 39.098 > 11 12 K 0.50000000000000 0.28068029404740 0.41102734450949 39.098 > 12 *13 K 0.79802062762922 0.14814414658984 0.29753801372816 39.098 > 13 14 K 0.29802062762922 0.35185585341016 0.70246198627184 39.098 > 14 15 K 0.20197937237078 0.85185585341016 0.29753801372816 39.098 > 15 16 K 0.70197937237078 0.64814414658984 0.70246198627184 39.098 > 16 17 K 0.70197937237078 0.35185585341016 0.70246198627184 39.098 > 17 18 K 0.20197937237078 0.14814414658984 0.29753801372816 39.098 > 18 19 K 0.29802062762922 0.64814414658984 0.70246198627184 39.098 > 19 20 K 0.79802062762922 0.85185585341016 0.29753801372816 39.098 > 20 *21 K 0.00000000000000 0.00000000000000 0.09682647101747 39.098 > 21 22 K 0.50000000000000 0.50000000000000 0.90317352898253 39.098 > 22 *23 K 0.50000000000000 0.00000000000000 0.41605780608712 39.098 > 23 24 K 0.00000000000000 0.50000000000000 0.58394219391288 39.098 > 24 *25 As 0.00000000000000 0.72796409798905 0.08995946581537 74.922 > 25 26 As 0.50000000000000 0.22796409798905 0.91004053418463 74.922 > 26 27 As 0.00000000000000 0.27203590201095 0.08995946581537 74.922 > 27 *28 As 0.69221207456955 0.85467035525595 0.58999314649155 74.922 > 28 29 As 0.50000000000000 0.77203590201095 0.91004053418463 74.922 > 29 30 As 0.19221207456955 0.64532964474405 0.41000685350845 74.922 > 30 31 As 0.30778792543045 0.14532964474405 0.58999314649155 74.922 > 31 32 As 0.80778792543045 0.35467035525595 0.41000685350845 74.922 > 32 33 As 0.80778792543045 0.64532964474405 0.41000685350845 74.922 > 33 34 As 0.30778792543045 0.85467035525595 0.58999314649155 74.922 > 34 35 As 0.19221207456955 0.35467035525595 0.41000685350845 74.922 > 35 36 As 0.69221207456955 0.14532964474405 0.58999314649155 74.922 > 36 *37 As 0.68158538216840 0.00000000000000 0.09695184064910 74.922 > 37 38 As 0.18158538216840 0.50000000000000 0.90304815935090 74.922 > 38 39 As 0.31841461783160 0.00000000000000 0.09695184064910 74.922 > 39 40 As 0.81841461783160 0.50000000000000 0.90304815935090 74.922 > 40 *41 As 0.00000000000000 0.00000000000000 0.78146109888975 74.922 > 41 42 As 0.50000000000000 0.50000000000000 0.21853890111025 74.922 > 42 *43 As 0.00000000000000 0.00000000000000 0.42272329812556 74.922 > 43 44 As 0.50000000000000 0.50000000000000 0.57727670187444 74.922 > 44 *45 Sn 0.50000000000000 0.89727433930782 0.73200050877879 118.710 > 45 46 Sn 0.00000000000000 0.60272566069218 0.26799949122121 118.710 > 46 47 Sn 0.50000000000000 0.10272566069218 0.73200050877879 118.710 > 47 48 Sn 0.00000000000000 0.39727433930782 0.26799949122121 118.710 > 48 *49 Sn 0.50000000000000 0.87372081235899 0.11880556428155 118.710 > 49 50 Sn 0.00000000000000 0.62627918764101 0.88119443571845 118.710 > 50 51 Sn 0.50000000000000 0.12627918764102 0.11880556428155 118.710 > 51 *52 Sn 0.66946857782929 0.50000000000000 0.39804845098989 118.710 > 52 53 Sn 0.16946857782929 0.00000000000000 0.60195154901011 118.710 > 53 54 Sn 0.33053142217071 0.50000000000000 0.39804845098989 118.710 > 54 55 Sn 0.83053142217071 0.00000000000000 0.60195154901011 118.710 > 55 56 Sn 0.00000000000000 0.37372081235899 0.88119443571845 118.710 > 56 -------------------------------- super cell -------------------------------- Lattice vectors: a 21.453005659999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.736534400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.904056389999999 Atomic positions (fractional): *1 K 0.39608587401400 0.85202521007292 0.89341592113187 39.098 > 1 2 K 0.89608587401400 0.85202521007292 0.89341592113187 39.098 > 1 3 K 0.14608587401400 0.64797478992708 0.10658407886813 39.098 > 2 4 K 0.64608587401400 0.64797478992708 0.10658407886813 39.098 > 2 5 K 0.10391412598600 0.14797478992708 0.89341592113187 39.098 > 3 6 K 0.60391412598600 0.14797478992708 0.89341592113187 39.098 > 3 7 K 0.35391412598600 0.35202521007292 0.10658407886813 39.098 > 4 8 K 0.85391412598600 0.35202521007292 0.10658407886813 39.098 > 4 9 K 0.35391412598600 0.64797478992708 0.10658407886813 39.098 > 5 10 K 0.85391412598600 0.64797478992708 0.10658407886813 39.098 > 5 11 K 0.10391412598600 0.85202521007292 0.89341592113187 39.098 > 6 12 K 0.60391412598600 0.85202521007292 0.89341592113187 39.098 > 6 13 K 0.14608587401400 0.35202521007292 0.10658407886813 39.098 > 7 14 K 0.64608587401400 0.35202521007292 0.10658407886813 39.098 > 7 15 K 0.39608587401400 0.14797478992708 0.89341592113187 39.098 > 8 16 K 0.89608587401400 0.14797478992708 0.89341592113187 39.098 > 8 *17 K 0.00000000000000 0.78068029404740 0.58897265549051 39.098 > 9 18 K 0.50000000000000 0.78068029404740 0.58897265549051 39.098 > 9 19 K 0.25000000000000 0.71931970595260 0.41102734450949 39.098 > 10 20 K 0.75000000000000 0.71931970595260 0.41102734450949 39.098 > 10 21 K 0.00000000000000 0.21931970595260 0.58897265549051 39.098 > 11 22 K 0.50000000000000 0.21931970595260 0.58897265549051 39.098 > 11 23 K 0.25000000000000 0.28068029404740 0.41102734450949 39.098 > 12 24 K 0.75000000000000 0.28068029404740 0.41102734450949 39.098 > 12 *25 K 0.39901031381461 0.14814414658984 0.29753801372816 39.098 > 13 26 K 0.89901031381461 0.14814414658984 0.29753801372816 39.098 > 13 27 K 0.14901031381461 0.35185585341016 0.70246198627184 39.098 > 14 28 K 0.64901031381461 0.35185585341016 0.70246198627184 39.098 > 14 29 K 0.10098968618539 0.85185585341016 0.29753801372816 39.098 > 15 30 K 0.60098968618539 0.85185585341016 0.29753801372816 39.098 > 15 31 K 0.35098968618539 0.64814414658984 0.70246198627184 39.098 > 16 32 K 0.85098968618539 0.64814414658984 0.70246198627184 39.098 > 16 33 K 0.35098968618539 0.35185585341016 0.70246198627184 39.098 > 17 34 K 0.85098968618539 0.35185585341016 0.70246198627184 39.098 > 17 35 K 0.10098968618539 0.14814414658984 0.29753801372816 39.098 > 18 36 K 0.60098968618539 0.14814414658984 0.29753801372816 39.098 > 18 37 K 0.14901031381461 0.64814414658984 0.70246198627184 39.098 > 19 38 K 0.64901031381461 0.64814414658984 0.70246198627184 39.098 > 19 39 K 0.39901031381461 0.85185585341016 0.29753801372816 39.098 > 20 40 K 0.89901031381461 0.85185585341016 0.29753801372816 39.098 > 20 *41 K 0.00000000000000 0.00000000000000 0.09682647101747 39.098 > 21 42 K 0.50000000000000 0.00000000000000 0.09682647101747 39.098 > 21 43 K 0.25000000000000 0.50000000000000 0.90317352898253 39.098 > 22 44 K 0.75000000000000 0.50000000000000 0.90317352898253 39.098 > 22 *45 K 0.25000000000000 0.00000000000000 0.41605780608712 39.098 > 23 46 K 0.75000000000000 0.00000000000000 0.41605780608712 39.098 > 23 47 K 0.00000000000000 0.50000000000000 0.58394219391288 39.098 > 24 48 K 0.50000000000000 0.50000000000000 0.58394219391288 39.098 > 24 *49 As 0.00000000000000 0.72796409798905 0.08995946581537 74.922 > 25 50 As 0.50000000000000 0.72796409798905 0.08995946581537 74.922 > 25 51 As 0.25000000000000 0.22796409798905 0.91004053418463 74.922 > 26 52 As 0.75000000000000 0.22796409798905 0.91004053418463 74.922 > 26 53 As 0.00000000000000 0.27203590201095 0.08995946581537 74.922 > 27 54 As 0.50000000000000 0.27203590201095 0.08995946581537 74.922 > 27 *55 As 0.34610603728477 0.85467035525595 0.58999314649155 74.922 > 28 56 As 0.84610603728477 0.85467035525595 0.58999314649155 74.922 > 28 57 As 0.25000000000000 0.77203590201095 0.91004053418463 74.922 > 29 58 As 0.75000000000000 0.77203590201095 0.91004053418463 74.922 > 29 59 As 0.09610603728477 0.64532964474405 0.41000685350845 74.922 > 30 60 As 0.59610603728477 0.64532964474405 0.41000685350845 74.922 > 30 61 As 0.15389396271523 0.14532964474405 0.58999314649155 74.922 > 31 62 As 0.65389396271523 0.14532964474405 0.58999314649155 74.922 > 31 63 As 0.40389396271523 0.35467035525595 0.41000685350845 74.922 > 32 64 As 0.90389396271523 0.35467035525595 0.41000685350845 74.922 > 32 65 As 0.40389396271523 0.64532964474405 0.41000685350845 74.922 > 33 66 As 0.90389396271523 0.64532964474405 0.41000685350845 74.922 > 33 67 As 0.15389396271523 0.85467035525595 0.58999314649155 74.922 > 34 68 As 0.65389396271523 0.85467035525595 0.58999314649155 74.922 > 34 69 As 0.09610603728477 0.35467035525595 0.41000685350845 74.922 > 35 70 As 0.59610603728477 0.35467035525595 0.41000685350845 74.922 > 35 71 As 0.34610603728477 0.14532964474405 0.58999314649155 74.922 > 36 72 As 0.84610603728477 0.14532964474405 0.58999314649155 74.922 > 36 *73 As 0.34079269108420 0.00000000000000 0.09695184064910 74.922 > 37 74 As 0.84079269108420 0.00000000000000 0.09695184064910 74.922 > 37 75 As 0.09079269108420 0.50000000000000 0.90304815935090 74.922 > 38 76 As 0.59079269108420 0.50000000000000 0.90304815935090 74.922 > 38 77 As 0.15920730891580 0.00000000000000 0.09695184064910 74.922 > 39 78 As 0.65920730891580 0.00000000000000 0.09695184064910 74.922 > 39 79 As 0.40920730891580 0.50000000000000 0.90304815935090 74.922 > 40 80 As 0.90920730891580 0.50000000000000 0.90304815935090 74.922 > 40 *81 As 0.00000000000000 0.00000000000000 0.78146109888975 74.922 > 41 82 As 0.50000000000000 0.00000000000000 0.78146109888975 74.922 > 41 83 As 0.25000000000000 0.50000000000000 0.21853890111025 74.922 > 42 84 As 0.75000000000000 0.50000000000000 0.21853890111025 74.922 > 42 *85 As 0.00000000000000 0.00000000000000 0.42272329812556 74.922 > 43 86 As 0.50000000000000 0.00000000000000 0.42272329812556 74.922 > 43 87 As 0.25000000000000 0.50000000000000 0.57727670187444 74.922 > 44 88 As 0.75000000000000 0.50000000000000 0.57727670187444 74.922 > 44 *89 Sn 0.25000000000000 0.89727433930782 0.73200050877879 118.710 > 45 90 Sn 0.75000000000000 0.89727433930782 0.73200050877879 118.710 > 45 91 Sn 0.00000000000000 0.60272566069218 0.26799949122121 118.710 > 46 92 Sn 0.50000000000000 0.60272566069218 0.26799949122121 118.710 > 46 93 Sn 0.25000000000000 0.10272566069218 0.73200050877879 118.710 > 47 94 Sn 0.75000000000000 0.10272566069218 0.73200050877879 118.710 > 47 95 Sn 0.00000000000000 0.39727433930782 0.26799949122121 118.710 > 48 96 Sn 0.50000000000000 0.39727433930782 0.26799949122121 118.710 > 48 *97 Sn 0.25000000000000 0.87372081235899 0.11880556428155 118.710 > 49 98 Sn 0.75000000000000 0.87372081235899 0.11880556428155 118.710 > 49 99 Sn 0.00000000000000 0.62627918764101 0.88119443571845 118.710 > 50 100 Sn 0.50000000000000 0.62627918764101 0.88119443571845 118.710 > 50 101 Sn 0.25000000000000 0.12627918764102 0.11880556428155 118.710 > 51 102 Sn 0.75000000000000 0.12627918764102 0.11880556428155 118.710 > 51 *103 Sn 0.33473428891465 0.50000000000000 0.39804845098989 118.710 > 52 104 Sn 0.83473428891465 0.50000000000000 0.39804845098989 118.710 > 52 105 Sn 0.08473428891465 0.00000000000000 0.60195154901011 118.710 > 53 106 Sn 0.58473428891465 0.00000000000000 0.60195154901011 118.710 > 53 107 Sn 0.16526571108535 0.50000000000000 0.39804845098989 118.710 > 54 108 Sn 0.66526571108535 0.50000000000000 0.39804845098989 118.710 > 54 109 Sn 0.41526571108535 0.00000000000000 0.60195154901011 118.710 > 55 110 Sn 0.91526571108535 0.00000000000000 0.60195154901011 118.710 > 55 111 Sn 0.00000000000000 0.37372081235899 0.88119443571845 118.710 > 56 112 Sn 0.50000000000000 0.37372081235899 0.88119443571845 118.710 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.1601532 0.0000000 0.0000000 0.0000000 8.5773673 0.0000000 0.0000000 0.0000000 8.5977621 -------------------------- Born effective charges -------------------------- 1 K 1.2392563 -0.1377697 -0.1434746 -0.5719081 1.0430234 -0.1705326 0.2144002 -0.4423302 0.8928709 2 K 1.2392563 0.1377697 0.1434746 0.5719081 1.0430234 -0.1705326 -0.2144002 -0.4423302 0.8928709 3 K 1.2392563 -0.1377697 0.1434746 -0.5719081 1.0430234 0.1705326 -0.2144002 0.4423302 0.8928709 4 K 1.2392563 0.1377697 -0.1434746 0.5719081 1.0430234 0.1705326 0.2144002 0.4423302 0.8928709 5 K 1.2392563 -0.1377697 -0.1434746 -0.5719081 1.0430234 -0.1705326 0.2144002 -0.4423302 0.8928709 6 K 1.2392563 0.1377697 0.1434746 0.5719081 1.0430234 -0.1705326 -0.2144002 -0.4423302 0.8928709 7 K 1.2392563 -0.1377697 0.1434746 -0.5719081 1.0430234 0.1705326 -0.2144002 0.4423302 0.8928709 8 K 1.2392563 0.1377697 -0.1434746 0.5719081 1.0430234 0.1705326 0.2144002 0.4423302 0.8928709 9 K 1.3815548 0.0000000 0.0000000 0.0000000 1.5985356 0.2352215 0.0000000 0.1246489 1.0564830 10 K 1.3815548 0.0000000 0.0000000 0.0000000 1.5985356 0.2352215 0.0000000 0.1246489 1.0564830 11 K 1.3815548 0.0000000 0.0000000 0.0000000 1.5985356 -0.2352215 0.0000000 -0.1246489 1.0564830 12 K 1.3815548 0.0000000 0.0000000 0.0000000 1.5985356 -0.2352215 0.0000000 -0.1246489 1.0564830 13 K 0.9945751 0.0328132 0.0753723 0.4528868 1.2765200 -0.1087117 0.3775386 -0.1658536 1.3504173 14 K 0.9945751 -0.0328132 -0.0753723 -0.4528868 1.2765200 -0.1087117 -0.3775386 -0.1658536 1.3504173 15 K 0.9945751 0.0328132 -0.0753723 0.4528868 1.2765200 0.1087117 -0.3775386 0.1658536 1.3504173 16 K 0.9945751 -0.0328132 0.0753723 -0.4528868 1.2765200 0.1087117 0.3775386 0.1658536 1.3504173 17 K 0.9945751 0.0328132 0.0753723 0.4528868 1.2765200 -0.1087117 0.3775386 -0.1658536 1.3504173 18 K 0.9945751 -0.0328132 -0.0753723 -0.4528868 1.2765200 -0.1087117 -0.3775386 -0.1658536 1.3504173 19 K 0.9945751 0.0328132 -0.0753723 0.4528868 1.2765200 0.1087117 -0.3775386 0.1658536 1.3504173 20 K 0.9945751 -0.0328132 0.0753723 -0.4528868 1.2765200 0.1087117 0.3775386 0.1658536 1.3504173 21 K 1.3982436 0.0000000 0.0000000 0.0000000 1.5047647 -0.0000000 0.0000000 0.0000000 1.4119761 22 K 1.3982436 0.0000000 0.0000000 0.0000000 1.5047647 -0.0000000 0.0000000 0.0000000 1.4119761 23 K 0.8954589 0.0000000 0.0000000 0.0000000 0.5715709 -0.0000000 0.0000000 0.0000000 1.9455303 24 K 0.8954589 0.0000000 0.0000000 0.0000000 0.5715709 -0.0000000 0.0000000 0.0000000 1.9455303 25 As -1.8195846 0.0000000 0.0000000 0.0000000 -2.5881127 0.2713506 0.0000000 0.4915558 -2.3958887 26 As -1.8195846 0.0000000 0.0000000 0.0000000 -2.5881127 -0.2713506 0.0000000 -0.4915558 -2.3958887 27 As -1.8195846 0.0000000 0.0000000 0.0000000 -2.5881127 -0.2713506 0.0000000 -0.4915558 -2.3958887 28 As -3.0587256 -0.4253328 0.3849055 -0.0370803 -1.7576778 -0.2407965 0.1576536 0.0835333 -1.6888289 29 As -1.8195846 0.0000000 0.0000000 0.0000000 -2.5881127 0.2713506 0.0000000 0.4915558 -2.3958887 30 As -3.0587256 0.4253328 -0.3849055 0.0370803 -1.7576778 -0.2407965 -0.1576536 0.0835333 -1.6888289 31 As -3.0587256 -0.4253328 -0.3849055 -0.0370803 -1.7576778 0.2407965 -0.1576536 -0.0835333 -1.6888289 32 As -3.0587256 0.4253328 0.3849055 0.0370803 -1.7576778 0.2407965 0.1576536 -0.0835333 -1.6888289 33 As -3.0587256 -0.4253328 0.3849055 -0.0370803 -1.7576778 -0.2407965 0.1576536 0.0835333 -1.6888289 34 As -3.0587256 0.4253328 -0.3849055 0.0370803 -1.7576778 -0.2407965 -0.1576536 0.0835333 -1.6888289 35 As -3.0587256 -0.4253328 -0.3849055 -0.0370803 -1.7576778 0.2407965 -0.1576536 -0.0835333 -1.6888289 36 As -3.0587256 0.4253328 0.3849055 0.0370803 -1.7576778 0.2407965 0.1576536 -0.0835333 -1.6888289 37 As -2.7920212 0.0000000 0.0340939 0.0000000 -2.3335162 -0.0000000 -0.6317916 0.0000000 -1.2981314 38 As -2.7920212 0.0000000 -0.0340939 0.0000000 -2.3335162 -0.0000000 0.6317916 0.0000000 -1.2981314 39 As -2.7920212 0.0000000 -0.0340939 0.0000000 -2.3335162 -0.0000000 0.6317916 0.0000000 -1.2981314 40 As -2.7920212 0.0000000 0.0340939 0.0000000 -2.3335162 -0.0000000 -0.6317916 0.0000000 -1.2981314 41 As -3.5247218 0.0000000 0.0000000 0.0000000 -1.8103765 -0.0000000 0.0000000 0.0000000 -2.4146352 42 As -3.5247218 0.0000000 0.0000000 0.0000000 -1.8103765 -0.0000000 0.0000000 0.0000000 -2.4146352 43 As -2.8953954 0.0000000 0.0000000 0.0000000 -1.6369031 -0.0000000 0.0000000 0.0000000 -1.9961877 44 As -2.8953954 0.0000000 0.0000000 0.0000000 -1.6369031 -0.0000000 0.0000000 0.0000000 -1.9961877 45 Sn 2.5758958 0.0000000 0.0000000 0.0000000 0.8490353 -0.2277965 0.0000000 -0.5334412 1.6726035 46 Sn 2.5758958 0.0000000 0.0000000 0.0000000 0.8490353 -0.2277965 0.0000000 -0.5334412 1.6726035 47 Sn 2.5758958 0.0000000 0.0000000 0.0000000 0.8490353 0.2277965 0.0000000 0.5334412 1.6726035 48 Sn 2.5758958 0.0000000 0.0000000 0.0000000 0.8490353 0.2277965 0.0000000 0.5334412 1.6726035 49 Sn 0.4052556 0.0000000 0.0000000 0.0000000 0.7898900 0.5859431 0.0000000 1.4902943 -0.2336542 50 Sn 0.4052556 0.0000000 0.0000000 0.0000000 0.7898900 0.5859431 0.0000000 1.4902943 -0.2336542 51 Sn 0.4052556 0.0000000 0.0000000 0.0000000 0.7898900 -0.5859431 0.0000000 -1.4902943 -0.2336542 52 Sn 3.9618955 0.0000000 0.6096912 0.0000000 1.2459088 -0.0000000 -0.1702143 0.0000000 0.6163274 53 Sn 3.9618955 0.0000000 -0.6096912 0.0000000 1.2459088 -0.0000000 0.1702143 0.0000000 0.6163274 54 Sn 3.9618955 0.0000000 -0.6096912 0.0000000 1.2459088 -0.0000000 0.1702143 0.0000000 0.6163274 55 Sn 3.9618955 0.0000000 0.6096912 0.0000000 1.2459088 -0.0000000 -0.1702143 0.0000000 0.6163274 56 Sn 0.4052556 0.0000000 0.0000000 0.0000000 0.7898900 -0.5859431 0.0000000 -1.4902943 -0.2336542 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 28392/28392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3726 Number of blocks in projector: 3726 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 784 / 784 (1) 271 eigenvectors found. (1) Complementary block size: 27 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 768 Use submatrix version of eigh solver. (1) Block: 500 / 768 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 768 / 768 (1) 258 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 656 Use submatrix version of eigh solver. (1) Block: 500 / 656 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 245 eigenvectors found. (2) Complementary block size: 11 (2) Compute compressed projector. (2) Use standard solver. (2) 5 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 656 / 656 (1) 150 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 506 Use submatrix version of eigh solver. (1) Block: 506 / 506 (2) Block: 250 / 506 (2) 237 eigenvectors found. (2) Block: 506 / 506 (2) 243 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 493 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 506 Use submatrix version of eigh solver. (1) Block: 506 / 506 (2) Block: 250 / 506 (2) 237 eigenvectors found. (2) Block: 506 / 506 (2) 243 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 493 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 506 Use submatrix version of eigh solver. (1) Block: 506 / 506 (2) Block: 250 / 506 (2) 237 eigenvectors found. (2) Block: 506 / 506 (2) 243 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 493 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (3726, 3657), data: False |-- (506, 493), data: False |-- (506, 493), data: False |-- (506, 13), data: (506, 26) @ (26, 13) |-- (256, 243), data: True |-- (250, 237), data: True |-- (506, 493), data: False |-- (506, 493), data: False |-- (506, 13), data: (506, 26) @ (26, 13) |-- (256, 243), data: True |-- (250, 237), data: True |-- (506, 493), data: False |-- (506, 493), data: False |-- (506, 13), data: (506, 26) @ (26, 13) |-- (256, 243), data: True |-- (250, 237), data: True |-- (656, 650), data: False |-- (656, 6), data: (656, 12) @ (12, 6) |-- (156, 150), data: True |-- (500, 494), data: False |-- (500, 5), data: (500, 11) @ (11, 5) |-- (250, 245), data: True |-- (250, 244), data: True |-- (768, 758), data: False |-- (768, 10), data: (768, 20) @ (20, 10) |-- (268, 258), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True |-- (784, 770), data: False |-- (784, 13), data: (784, 27) @ (27, 13) |-- (284, 271), data: True |-- (500, 486), data: False |-- (500, 11), data: (500, 25) @ (25, 11) |-- (250, 239), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 880 - Time: 0.898 Solver_block: 200 / 880 - Time: 0.810 Solver_block: 300 / 880 - Time: 0.807 Solver_block: 400 / 880 - Time: 0.812 Solver_block: 500 / 880 - Time: 0.811 Solver_block: 600 / 880 - Time: 0.808 Solver_block: 700 / 880 - Time: 0.816 Solver_block: 800 / 880 - Time: 0.812 Solver_block: 880 / 880 - Time: 0.675 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 7.425 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 28392/28392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3726 Number of blocks in projector: 3726 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 784 / 784 (1) 271 eigenvectors found. (1) Complementary block size: 27 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 768 Use submatrix version of eigh solver. (1) Block: 500 / 768 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 768 / 768 (1) 258 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 656 Use submatrix version of eigh solver. (1) Block: 500 / 656 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 245 eigenvectors found. (2) Complementary block size: 11 (2) Compute compressed projector. (2) Use standard solver. (2) 5 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 656 / 656 (1) 150 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 506 Use submatrix version of eigh solver. (1) Block: 506 / 506 (2) Block: 250 / 506 (2) 237 eigenvectors found. (2) Block: 506 / 506 (2) 243 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 493 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 506 Use submatrix version of eigh solver. (1) Block: 506 / 506 (2) Block: 250 / 506 (2) 237 eigenvectors found. (2) Block: 506 / 506 (2) 243 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 493 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 506 Use submatrix version of eigh solver. (1) Block: 506 / 506 (2) Block: 250 / 506 (2) 237 eigenvectors found. (2) Block: 506 / 506 (2) 243 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 493 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (3726, 3657), data: False |-- (506, 493), data: False |-- (506, 493), data: False |-- (506, 13), data: (506, 26) @ (26, 13) |-- (256, 243), data: True |-- (250, 237), data: True |-- (506, 493), data: False |-- (506, 493), data: False |-- (506, 13), data: (506, 26) @ (26, 13) |-- (256, 243), data: True |-- (250, 237), data: True |-- (506, 493), data: False |-- (506, 493), data: False |-- (506, 13), data: (506, 26) @ (26, 13) |-- (256, 243), data: True |-- (250, 237), data: True |-- (656, 650), data: False |-- (656, 6), data: (656, 12) @ (12, 6) |-- (156, 150), data: True |-- (500, 494), data: False |-- (500, 5), data: (500, 11) @ (11, 5) |-- (250, 245), data: True |-- (250, 244), data: True |-- (768, 758), data: False |-- (768, 10), data: (768, 20) @ (20, 10) |-- (268, 258), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True |-- (784, 770), data: False |-- (784, 13), data: (784, 27) @ (27, 13) |-- (284, 271), data: True |-- (500, 486), data: False |-- (500, 11), data: (500, 25) @ (25, 11) |-- (250, 239), data: True |-- (250, 236), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:29:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:29:34]------------------------- 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 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmmn (59) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.726502829999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.736534400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.904056389999999 Atomic positions (fractional): 1 K 0.79217174802799 0.85202521007292 0.89341592113187 39.098 2 K 0.29217174802799 0.64797478992708 0.10658407886813 39.098 3 K 0.20782825197201 0.14797478992708 0.89341592113187 39.098 4 K 0.70782825197201 0.35202521007292 0.10658407886813 39.098 5 K 0.70782825197201 0.64797478992708 0.10658407886813 39.098 6 K 0.20782825197201 0.85202521007292 0.89341592113187 39.098 7 K 0.29217174802799 0.35202521007292 0.10658407886813 39.098 8 K 0.79217174802799 0.14797478992708 0.89341592113187 39.098 9 K 0.00000000000000 0.78068029404740 0.58897265549051 39.098 10 K 0.50000000000000 0.71931970595260 0.41102734450949 39.098 11 K 0.00000000000000 0.21931970595260 0.58897265549051 39.098 12 K 0.50000000000000 0.28068029404740 0.41102734450949 39.098 13 K 0.79802062762922 0.14814414658984 0.29753801372816 39.098 14 K 0.29802062762922 0.35185585341016 0.70246198627184 39.098 15 K 0.20197937237078 0.85185585341016 0.29753801372816 39.098 16 K 0.70197937237078 0.64814414658984 0.70246198627184 39.098 17 K 0.70197937237078 0.35185585341016 0.70246198627184 39.098 18 K 0.20197937237078 0.14814414658984 0.29753801372816 39.098 19 K 0.29802062762922 0.64814414658984 0.70246198627184 39.098 20 K 0.79802062762922 0.85185585341016 0.29753801372816 39.098 21 K 0.00000000000000 0.00000000000000 0.09682647101747 39.098 22 K 0.50000000000000 0.50000000000000 0.90317352898253 39.098 23 K 0.50000000000000 0.00000000000000 0.41605780608712 39.098 24 K 0.00000000000000 0.50000000000000 0.58394219391288 39.098 25 As 0.00000000000000 0.72796409798905 0.08995946581537 74.922 26 As 0.50000000000000 0.22796409798905 0.91004053418463 74.922 27 As 0.00000000000000 0.27203590201095 0.08995946581537 74.922 28 As 0.69221207456955 0.85467035525595 0.58999314649155 74.922 29 As 0.50000000000000 0.77203590201095 0.91004053418463 74.922 30 As 0.19221207456955 0.64532964474405 0.41000685350845 74.922 31 As 0.30778792543045 0.14532964474405 0.58999314649155 74.922 32 As 0.80778792543045 0.35467035525595 0.41000685350845 74.922 33 As 0.80778792543045 0.64532964474405 0.41000685350845 74.922 34 As 0.30778792543045 0.85467035525595 0.58999314649155 74.922 35 As 0.19221207456955 0.35467035525595 0.41000685350845 74.922 36 As 0.69221207456955 0.14532964474405 0.58999314649155 74.922 37 As 0.68158538216840 0.00000000000000 0.09695184064910 74.922 38 As 0.18158538216840 0.50000000000000 0.90304815935090 74.922 39 As 0.31841461783160 0.00000000000000 0.09695184064910 74.922 40 As 0.81841461783160 0.50000000000000 0.90304815935090 74.922 41 As 0.00000000000000 0.00000000000000 0.78146109888975 74.922 42 As 0.50000000000000 0.50000000000000 0.21853890111025 74.922 43 As 0.00000000000000 0.00000000000000 0.42272329812556 74.922 44 As 0.50000000000000 0.50000000000000 0.57727670187444 74.922 45 Sn 0.50000000000000 0.89727433930782 0.73200050877879 118.710 46 Sn 0.00000000000000 0.60272566069218 0.26799949122121 118.710 47 Sn 0.50000000000000 0.10272566069218 0.73200050877879 118.710 48 Sn 0.00000000000000 0.39727433930782 0.26799949122121 118.710 49 Sn 0.50000000000000 0.87372081235899 0.11880556428155 118.710 50 Sn 0.00000000000000 0.62627918764101 0.88119443571845 118.710 51 Sn 0.50000000000000 0.12627918764102 0.11880556428155 118.710 52 Sn 0.66946857782929 0.50000000000000 0.39804845098989 118.710 53 Sn 0.16946857782929 0.00000000000000 0.60195154901011 118.710 54 Sn 0.33053142217071 0.50000000000000 0.39804845098989 118.710 55 Sn 0.83053142217071 0.00000000000000 0.60195154901011 118.710 56 Sn 0.00000000000000 0.37372081235899 0.88119443571845 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.453005659999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.736534400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.904056389999999 Atomic positions (fractional): 1 K 0.39608587401400 0.85202521007292 0.89341592113187 39.098 > 1 2 K 0.89608587401400 0.85202521007292 0.89341592113187 39.098 > 1 3 K 0.14608587401400 0.64797478992708 0.10658407886813 39.098 > 3 4 K 0.64608587401400 0.64797478992708 0.10658407886813 39.098 > 3 5 K 0.10391412598600 0.14797478992708 0.89341592113187 39.098 > 5 6 K 0.60391412598600 0.14797478992708 0.89341592113187 39.098 > 5 7 K 0.35391412598600 0.35202521007292 0.10658407886813 39.098 > 7 8 K 0.85391412598600 0.35202521007292 0.10658407886813 39.098 > 7 9 K 0.35391412598600 0.64797478992708 0.10658407886813 39.098 > 9 10 K 0.85391412598600 0.64797478992708 0.10658407886813 39.098 > 9 11 K 0.10391412598600 0.85202521007292 0.89341592113187 39.098 > 11 12 K 0.60391412598600 0.85202521007292 0.89341592113187 39.098 > 11 13 K 0.14608587401400 0.35202521007292 0.10658407886813 39.098 > 13 14 K 0.64608587401400 0.35202521007292 0.10658407886813 39.098 > 13 15 K 0.39608587401400 0.14797478992708 0.89341592113187 39.098 > 15 16 K 0.89608587401400 0.14797478992708 0.89341592113187 39.098 > 15 17 K 0.00000000000000 0.78068029404740 0.58897265549051 39.098 > 17 18 K 0.50000000000000 0.78068029404740 0.58897265549051 39.098 > 17 19 K 0.25000000000000 0.71931970595260 0.41102734450949 39.098 > 19 20 K 0.75000000000000 0.71931970595260 0.41102734450949 39.098 > 19 21 K 0.00000000000000 0.21931970595260 0.58897265549051 39.098 > 21 22 K 0.50000000000000 0.21931970595260 0.58897265549051 39.098 > 21 23 K 0.25000000000000 0.28068029404740 0.41102734450949 39.098 > 23 24 K 0.75000000000000 0.28068029404740 0.41102734450949 39.098 > 23 25 K 0.39901031381461 0.14814414658984 0.29753801372816 39.098 > 25 26 K 0.89901031381461 0.14814414658984 0.29753801372816 39.098 > 25 27 K 0.14901031381461 0.35185585341016 0.70246198627184 39.098 > 27 28 K 0.64901031381461 0.35185585341016 0.70246198627184 39.098 > 27 29 K 0.10098968618539 0.85185585341016 0.29753801372816 39.098 > 29 30 K 0.60098968618539 0.85185585341016 0.29753801372816 39.098 > 29 31 K 0.35098968618539 0.64814414658984 0.70246198627184 39.098 > 31 32 K 0.85098968618539 0.64814414658984 0.70246198627184 39.098 > 31 33 K 0.35098968618539 0.35185585341016 0.70246198627184 39.098 > 33 34 K 0.85098968618539 0.35185585341016 0.70246198627184 39.098 > 33 35 K 0.10098968618539 0.14814414658984 0.29753801372816 39.098 > 35 36 K 0.60098968618539 0.14814414658984 0.29753801372816 39.098 > 35 37 K 0.14901031381461 0.64814414658984 0.70246198627184 39.098 > 37 38 K 0.64901031381461 0.64814414658984 0.70246198627184 39.098 > 37 39 K 0.39901031381461 0.85185585341016 0.29753801372816 39.098 > 39 40 K 0.89901031381461 0.85185585341016 0.29753801372816 39.098 > 39 41 K 0.00000000000000 0.00000000000000 0.09682647101747 39.098 > 41 42 K 0.50000000000000 0.00000000000000 0.09682647101747 39.098 > 41 43 K 0.25000000000000 0.50000000000000 0.90317352898253 39.098 > 43 44 K 0.75000000000000 0.50000000000000 0.90317352898253 39.098 > 43 45 K 0.25000000000000 0.00000000000000 0.41605780608712 39.098 > 45 46 K 0.75000000000000 0.00000000000000 0.41605780608712 39.098 > 45 47 K 0.00000000000000 0.50000000000000 0.58394219391288 39.098 > 47 48 K 0.50000000000000 0.50000000000000 0.58394219391288 39.098 > 47 49 As 0.00000000000000 0.72796409798905 0.08995946581537 74.922 > 49 50 As 0.50000000000000 0.72796409798905 0.08995946581537 74.922 > 49 51 As 0.25000000000000 0.22796409798905 0.91004053418463 74.922 > 51 52 As 0.75000000000000 0.22796409798905 0.91004053418463 74.922 > 51 53 As 0.00000000000000 0.27203590201095 0.08995946581537 74.922 > 53 54 As 0.50000000000000 0.27203590201095 0.08995946581537 74.922 > 53 55 As 0.34610603728477 0.85467035525595 0.58999314649155 74.922 > 55 56 As 0.84610603728477 0.85467035525595 0.58999314649155 74.922 > 55 57 As 0.25000000000000 0.77203590201095 0.91004053418463 74.922 > 57 58 As 0.75000000000000 0.77203590201095 0.91004053418463 74.922 > 57 59 As 0.09610603728477 0.64532964474405 0.41000685350845 74.922 > 59 60 As 0.59610603728477 0.64532964474405 0.41000685350845 74.922 > 59 61 As 0.15389396271523 0.14532964474405 0.58999314649155 74.922 > 61 62 As 0.65389396271523 0.14532964474405 0.58999314649155 74.922 > 61 63 As 0.40389396271523 0.35467035525595 0.41000685350845 74.922 > 63 64 As 0.90389396271523 0.35467035525595 0.41000685350845 74.922 > 63 65 As 0.40389396271523 0.64532964474405 0.41000685350845 74.922 > 65 66 As 0.90389396271523 0.64532964474405 0.41000685350845 74.922 > 65 67 As 0.15389396271523 0.85467035525595 0.58999314649155 74.922 > 67 68 As 0.65389396271523 0.85467035525595 0.58999314649155 74.922 > 67 69 As 0.09610603728477 0.35467035525595 0.41000685350845 74.922 > 69 70 As 0.59610603728477 0.35467035525595 0.41000685350845 74.922 > 69 71 As 0.34610603728477 0.14532964474405 0.58999314649155 74.922 > 71 72 As 0.84610603728477 0.14532964474405 0.58999314649155 74.922 > 71 73 As 0.34079269108420 0.00000000000000 0.09695184064910 74.922 > 73 74 As 0.84079269108420 0.00000000000000 0.09695184064910 74.922 > 73 75 As 0.09079269108420 0.50000000000000 0.90304815935090 74.922 > 75 76 As 0.59079269108420 0.50000000000000 0.90304815935090 74.922 > 75 77 As 0.15920730891580 0.00000000000000 0.09695184064910 74.922 > 77 78 As 0.65920730891580 0.00000000000000 0.09695184064910 74.922 > 77 79 As 0.40920730891580 0.50000000000000 0.90304815935090 74.922 > 79 80 As 0.90920730891580 0.50000000000000 0.90304815935090 74.922 > 79 81 As 0.00000000000000 0.00000000000000 0.78146109888975 74.922 > 81 82 As 0.50000000000000 0.00000000000000 0.78146109888975 74.922 > 81 83 As 0.25000000000000 0.50000000000000 0.21853890111025 74.922 > 83 84 As 0.75000000000000 0.50000000000000 0.21853890111025 74.922 > 83 85 As 0.00000000000000 0.00000000000000 0.42272329812556 74.922 > 85 86 As 0.50000000000000 0.00000000000000 0.42272329812556 74.922 > 85 87 As 0.25000000000000 0.50000000000000 0.57727670187444 74.922 > 87 88 As 0.75000000000000 0.50000000000000 0.57727670187444 74.922 > 87 89 Sn 0.25000000000000 0.89727433930782 0.73200050877879 118.710 > 89 90 Sn 0.75000000000000 0.89727433930782 0.73200050877879 118.710 > 89 91 Sn 0.00000000000000 0.60272566069218 0.26799949122121 118.710 > 91 92 Sn 0.50000000000000 0.60272566069218 0.26799949122121 118.710 > 91 93 Sn 0.25000000000000 0.10272566069218 0.73200050877879 118.710 > 93 94 Sn 0.75000000000000 0.10272566069218 0.73200050877879 118.710 > 93 95 Sn 0.00000000000000 0.39727433930782 0.26799949122121 118.710 > 95 96 Sn 0.50000000000000 0.39727433930782 0.26799949122121 118.710 > 95 97 Sn 0.25000000000000 0.87372081235899 0.11880556428155 118.710 > 97 98 Sn 0.75000000000000 0.87372081235899 0.11880556428155 118.710 > 97 99 Sn 0.00000000000000 0.62627918764101 0.88119443571845 118.710 > 99 100 Sn 0.50000000000000 0.62627918764101 0.88119443571845 118.710 > 99 101 Sn 0.25000000000000 0.12627918764102 0.11880556428155 118.710 > 101 102 Sn 0.75000000000000 0.12627918764102 0.11880556428155 118.710 > 101 103 Sn 0.33473428891465 0.50000000000000 0.39804845098989 118.710 > 103 104 Sn 0.83473428891465 0.50000000000000 0.39804845098989 118.710 > 103 105 Sn 0.08473428891465 0.00000000000000 0.60195154901011 118.710 > 105 106 Sn 0.58473428891465 0.00000000000000 0.60195154901011 118.710 > 105 107 Sn 0.16526571108535 0.50000000000000 0.39804845098989 118.710 > 107 108 Sn 0.66526571108535 0.50000000000000 0.39804845098989 118.710 > 107 109 Sn 0.41526571108535 0.00000000000000 0.60195154901011 118.710 > 109 110 Sn 0.91526571108535 0.00000000000000 0.60195154901011 118.710 > 109 111 Sn 0.00000000000000 0.37372081235899 0.88119443571845 118.710 > 111 112 Sn 0.50000000000000 0.37372081235899 0.88119443571845 118.710 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.1601532 0.0000000 0.0000000 0.0000000 8.5773673 0.0000000 0.0000000 0.0000000 8.5977621 -------------------------- Born effective charges -------------------------- 1 K 1.2392563 -0.1377697 -0.1434746 -0.5719081 1.0430234 -0.1705326 0.2144002 -0.4423302 0.8928709 2 K 1.2392563 0.1377697 0.1434746 0.5719081 1.0430234 -0.1705326 -0.2144002 -0.4423302 0.8928709 3 K 1.2392563 -0.1377697 0.1434746 -0.5719081 1.0430234 0.1705326 -0.2144002 0.4423302 0.8928709 4 K 1.2392563 0.1377697 -0.1434746 0.5719081 1.0430234 0.1705326 0.2144002 0.4423302 0.8928709 5 K 1.2392563 -0.1377697 -0.1434746 -0.5719081 1.0430234 -0.1705326 0.2144002 -0.4423302 0.8928709 6 K 1.2392563 0.1377697 0.1434746 0.5719081 1.0430234 -0.1705326 -0.2144002 -0.4423302 0.8928709 7 K 1.2392563 -0.1377697 0.1434746 -0.5719081 1.0430234 0.1705326 -0.2144002 0.4423302 0.8928709 8 K 1.2392563 0.1377697 -0.1434746 0.5719081 1.0430234 0.1705326 0.2144002 0.4423302 0.8928709 9 K 1.3815548 0.0000000 0.0000000 0.0000000 1.5985356 0.2352215 0.0000000 0.1246489 1.0564830 10 K 1.3815548 0.0000000 0.0000000 0.0000000 1.5985356 0.2352215 0.0000000 0.1246489 1.0564830 11 K 1.3815548 0.0000000 0.0000000 0.0000000 1.5985356 -0.2352215 0.0000000 -0.1246489 1.0564830 12 K 1.3815548 0.0000000 0.0000000 0.0000000 1.5985356 -0.2352215 0.0000000 -0.1246489 1.0564830 13 K 0.9945751 0.0328132 0.0753723 0.4528868 1.2765200 -0.1087117 0.3775386 -0.1658536 1.3504173 14 K 0.9945751 -0.0328132 -0.0753723 -0.4528868 1.2765200 -0.1087117 -0.3775386 -0.1658536 1.3504173 15 K 0.9945751 0.0328132 -0.0753723 0.4528868 1.2765200 0.1087117 -0.3775386 0.1658536 1.3504173 16 K 0.9945751 -0.0328132 0.0753723 -0.4528868 1.2765200 0.1087117 0.3775386 0.1658536 1.3504173 17 K 0.9945751 0.0328132 0.0753723 0.4528868 1.2765200 -0.1087117 0.3775386 -0.1658536 1.3504173 18 K 0.9945751 -0.0328132 -0.0753723 -0.4528868 1.2765200 -0.1087117 -0.3775386 -0.1658536 1.3504173 19 K 0.9945751 0.0328132 -0.0753723 0.4528868 1.2765200 0.1087117 -0.3775386 0.1658536 1.3504173 20 K 0.9945751 -0.0328132 0.0753723 -0.4528868 1.2765200 0.1087117 0.3775386 0.1658536 1.3504173 21 K 1.3982436 0.0000000 0.0000000 0.0000000 1.5047647 -0.0000000 0.0000000 0.0000000 1.4119761 22 K 1.3982436 0.0000000 0.0000000 0.0000000 1.5047647 -0.0000000 0.0000000 0.0000000 1.4119761 23 K 0.8954589 0.0000000 0.0000000 0.0000000 0.5715709 -0.0000000 0.0000000 0.0000000 1.9455303 24 K 0.8954589 0.0000000 0.0000000 0.0000000 0.5715709 -0.0000000 0.0000000 0.0000000 1.9455303 25 As -1.8195846 0.0000000 0.0000000 0.0000000 -2.5881127 0.2713506 0.0000000 0.4915558 -2.3958887 26 As -1.8195846 0.0000000 0.0000000 0.0000000 -2.5881127 -0.2713506 0.0000000 -0.4915558 -2.3958887 27 As -1.8195846 0.0000000 0.0000000 0.0000000 -2.5881127 -0.2713506 0.0000000 -0.4915558 -2.3958887 28 As -3.0587256 -0.4253328 0.3849055 -0.0370803 -1.7576778 -0.2407965 0.1576536 0.0835333 -1.6888289 29 As -1.8195846 0.0000000 0.0000000 0.0000000 -2.5881127 0.2713506 0.0000000 0.4915558 -2.3958887 30 As -3.0587256 0.4253328 -0.3849055 0.0370803 -1.7576778 -0.2407965 -0.1576536 0.0835333 -1.6888289 31 As -3.0587256 -0.4253328 -0.3849055 -0.0370803 -1.7576778 0.2407965 -0.1576536 -0.0835333 -1.6888289 32 As -3.0587256 0.4253328 0.3849055 0.0370803 -1.7576778 0.2407965 0.1576536 -0.0835333 -1.6888289 33 As -3.0587256 -0.4253328 0.3849055 -0.0370803 -1.7576778 -0.2407965 0.1576536 0.0835333 -1.6888289 34 As -3.0587256 0.4253328 -0.3849055 0.0370803 -1.7576778 -0.2407965 -0.1576536 0.0835333 -1.6888289 35 As -3.0587256 -0.4253328 -0.3849055 -0.0370803 -1.7576778 0.2407965 -0.1576536 -0.0835333 -1.6888289 36 As -3.0587256 0.4253328 0.3849055 0.0370803 -1.7576778 0.2407965 0.1576536 -0.0835333 -1.6888289 37 As -2.7920212 0.0000000 0.0340939 0.0000000 -2.3335162 -0.0000000 -0.6317916 0.0000000 -1.2981314 38 As -2.7920212 0.0000000 -0.0340939 0.0000000 -2.3335162 -0.0000000 0.6317916 0.0000000 -1.2981314 39 As -2.7920212 0.0000000 -0.0340939 0.0000000 -2.3335162 -0.0000000 0.6317916 0.0000000 -1.2981314 40 As -2.7920212 0.0000000 0.0340939 0.0000000 -2.3335162 -0.0000000 -0.6317916 0.0000000 -1.2981314 41 As -3.5247218 0.0000000 0.0000000 0.0000000 -1.8103765 -0.0000000 0.0000000 0.0000000 -2.4146352 42 As -3.5247218 0.0000000 0.0000000 0.0000000 -1.8103765 -0.0000000 0.0000000 0.0000000 -2.4146352 43 As -2.8953954 0.0000000 0.0000000 0.0000000 -1.6369031 -0.0000000 0.0000000 0.0000000 -1.9961877 44 As -2.8953954 0.0000000 0.0000000 0.0000000 -1.6369031 -0.0000000 0.0000000 0.0000000 -1.9961877 45 Sn 2.5758958 0.0000000 0.0000000 0.0000000 0.8490353 -0.2277965 0.0000000 -0.5334412 1.6726035 46 Sn 2.5758958 0.0000000 0.0000000 0.0000000 0.8490353 -0.2277965 0.0000000 -0.5334412 1.6726035 47 Sn 2.5758958 0.0000000 0.0000000 0.0000000 0.8490353 0.2277965 0.0000000 0.5334412 1.6726035 48 Sn 2.5758958 0.0000000 0.0000000 0.0000000 0.8490353 0.2277965 0.0000000 0.5334412 1.6726035 49 Sn 0.4052556 0.0000000 0.0000000 0.0000000 0.7898900 0.5859431 0.0000000 1.4902943 -0.2336542 50 Sn 0.4052556 0.0000000 0.0000000 0.0000000 0.7898900 0.5859431 0.0000000 1.4902943 -0.2336542 51 Sn 0.4052556 0.0000000 0.0000000 0.0000000 0.7898900 -0.5859431 0.0000000 -1.4902943 -0.2336542 52 Sn 3.9618955 0.0000000 0.6096912 0.0000000 1.2459088 -0.0000000 -0.1702143 0.0000000 0.6163274 53 Sn 3.9618955 0.0000000 -0.6096912 0.0000000 1.2459088 -0.0000000 0.1702143 0.0000000 0.6163274 54 Sn 3.9618955 0.0000000 -0.6096912 0.0000000 1.2459088 -0.0000000 0.1702143 0.0000000 0.6163274 55 Sn 3.9618955 0.0000000 0.6096912 0.0000000 1.2459088 -0.0000000 -0.1702143 0.0000000 0.6163274 56 Sn 0.4052556 0.0000000 0.0000000 0.0000000 0.7898900 -0.5859431 0.0000000 -1.4902943 -0.2336542 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 45, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 85, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 103, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:30:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:30:20]------------------------- 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 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmmn (59) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.726502829999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.736534400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.904056389999999 Atomic positions (fractional): 1 K 0.79217174802799 0.85202521007292 0.89341592113187 39.098 2 K 0.29217174802799 0.64797478992708 0.10658407886813 39.098 3 K 0.20782825197201 0.14797478992708 0.89341592113187 39.098 4 K 0.70782825197201 0.35202521007292 0.10658407886813 39.098 5 K 0.70782825197201 0.64797478992708 0.10658407886813 39.098 6 K 0.20782825197201 0.85202521007292 0.89341592113187 39.098 7 K 0.29217174802799 0.35202521007292 0.10658407886813 39.098 8 K 0.79217174802799 0.14797478992708 0.89341592113187 39.098 9 K 0.00000000000000 0.78068029404740 0.58897265549051 39.098 10 K 0.50000000000000 0.71931970595260 0.41102734450949 39.098 11 K 0.00000000000000 0.21931970595260 0.58897265549051 39.098 12 K 0.50000000000000 0.28068029404740 0.41102734450949 39.098 13 K 0.79802062762922 0.14814414658984 0.29753801372816 39.098 14 K 0.29802062762922 0.35185585341016 0.70246198627184 39.098 15 K 0.20197937237078 0.85185585341016 0.29753801372816 39.098 16 K 0.70197937237078 0.64814414658984 0.70246198627184 39.098 17 K 0.70197937237078 0.35185585341016 0.70246198627184 39.098 18 K 0.20197937237078 0.14814414658984 0.29753801372816 39.098 19 K 0.29802062762922 0.64814414658984 0.70246198627184 39.098 20 K 0.79802062762922 0.85185585341016 0.29753801372816 39.098 21 K 0.00000000000000 0.00000000000000 0.09682647101747 39.098 22 K 0.50000000000000 0.50000000000000 0.90317352898253 39.098 23 K 0.50000000000000 0.00000000000000 0.41605780608712 39.098 24 K 0.00000000000000 0.50000000000000 0.58394219391288 39.098 25 As 0.00000000000000 0.72796409798905 0.08995946581537 74.922 26 As 0.50000000000000 0.22796409798905 0.91004053418463 74.922 27 As 0.00000000000000 0.27203590201095 0.08995946581537 74.922 28 As 0.69221207456955 0.85467035525595 0.58999314649155 74.922 29 As 0.50000000000000 0.77203590201095 0.91004053418463 74.922 30 As 0.19221207456955 0.64532964474405 0.41000685350845 74.922 31 As 0.30778792543045 0.14532964474405 0.58999314649155 74.922 32 As 0.80778792543045 0.35467035525595 0.41000685350845 74.922 33 As 0.80778792543045 0.64532964474405 0.41000685350845 74.922 34 As 0.30778792543045 0.85467035525595 0.58999314649155 74.922 35 As 0.19221207456955 0.35467035525595 0.41000685350845 74.922 36 As 0.69221207456955 0.14532964474405 0.58999314649155 74.922 37 As 0.68158538216840 0.00000000000000 0.09695184064910 74.922 38 As 0.18158538216840 0.50000000000000 0.90304815935090 74.922 39 As 0.31841461783160 0.00000000000000 0.09695184064910 74.922 40 As 0.81841461783160 0.50000000000000 0.90304815935090 74.922 41 As 0.00000000000000 0.00000000000000 0.78146109888975 74.922 42 As 0.50000000000000 0.50000000000000 0.21853890111025 74.922 43 As 0.00000000000000 0.00000000000000 0.42272329812556 74.922 44 As 0.50000000000000 0.50000000000000 0.57727670187444 74.922 45 Sn 0.50000000000000 0.89727433930782 0.73200050877879 118.710 46 Sn 0.00000000000000 0.60272566069218 0.26799949122121 118.710 47 Sn 0.50000000000000 0.10272566069218 0.73200050877879 118.710 48 Sn 0.00000000000000 0.39727433930782 0.26799949122121 118.710 49 Sn 0.50000000000000 0.87372081235899 0.11880556428155 118.710 50 Sn 0.00000000000000 0.62627918764101 0.88119443571845 118.710 51 Sn 0.50000000000000 0.12627918764102 0.11880556428155 118.710 52 Sn 0.66946857782929 0.50000000000000 0.39804845098989 118.710 53 Sn 0.16946857782929 0.00000000000000 0.60195154901011 118.710 54 Sn 0.33053142217071 0.50000000000000 0.39804845098989 118.710 55 Sn 0.83053142217071 0.00000000000000 0.60195154901011 118.710 56 Sn 0.00000000000000 0.37372081235899 0.88119443571845 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.453005659999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.736534400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.904056389999999 Atomic positions (fractional): 1 K 0.39608587401400 0.85202521007292 0.89341592113187 39.098 > 1 2 K 0.89608587401400 0.85202521007292 0.89341592113187 39.098 > 1 3 K 0.14608587401400 0.64797478992708 0.10658407886813 39.098 > 3 4 K 0.64608587401400 0.64797478992708 0.10658407886813 39.098 > 3 5 K 0.10391412598600 0.14797478992708 0.89341592113187 39.098 > 5 6 K 0.60391412598600 0.14797478992708 0.89341592113187 39.098 > 5 7 K 0.35391412598600 0.35202521007292 0.10658407886813 39.098 > 7 8 K 0.85391412598600 0.35202521007292 0.10658407886813 39.098 > 7 9 K 0.35391412598600 0.64797478992708 0.10658407886813 39.098 > 9 10 K 0.85391412598600 0.64797478992708 0.10658407886813 39.098 > 9 11 K 0.10391412598600 0.85202521007292 0.89341592113187 39.098 > 11 12 K 0.60391412598600 0.85202521007292 0.89341592113187 39.098 > 11 13 K 0.14608587401400 0.35202521007292 0.10658407886813 39.098 > 13 14 K 0.64608587401400 0.35202521007292 0.10658407886813 39.098 > 13 15 K 0.39608587401400 0.14797478992708 0.89341592113187 39.098 > 15 16 K 0.89608587401400 0.14797478992708 0.89341592113187 39.098 > 15 17 K 0.00000000000000 0.78068029404740 0.58897265549051 39.098 > 17 18 K 0.50000000000000 0.78068029404740 0.58897265549051 39.098 > 17 19 K 0.25000000000000 0.71931970595260 0.41102734450949 39.098 > 19 20 K 0.75000000000000 0.71931970595260 0.41102734450949 39.098 > 19 21 K 0.00000000000000 0.21931970595260 0.58897265549051 39.098 > 21 22 K 0.50000000000000 0.21931970595260 0.58897265549051 39.098 > 21 23 K 0.25000000000000 0.28068029404740 0.41102734450949 39.098 > 23 24 K 0.75000000000000 0.28068029404740 0.41102734450949 39.098 > 23 25 K 0.39901031381461 0.14814414658984 0.29753801372816 39.098 > 25 26 K 0.89901031381461 0.14814414658984 0.29753801372816 39.098 > 25 27 K 0.14901031381461 0.35185585341016 0.70246198627184 39.098 > 27 28 K 0.64901031381461 0.35185585341016 0.70246198627184 39.098 > 27 29 K 0.10098968618539 0.85185585341016 0.29753801372816 39.098 > 29 30 K 0.60098968618539 0.85185585341016 0.29753801372816 39.098 > 29 31 K 0.35098968618539 0.64814414658984 0.70246198627184 39.098 > 31 32 K 0.85098968618539 0.64814414658984 0.70246198627184 39.098 > 31 33 K 0.35098968618539 0.35185585341016 0.70246198627184 39.098 > 33 34 K 0.85098968618539 0.35185585341016 0.70246198627184 39.098 > 33 35 K 0.10098968618539 0.14814414658984 0.29753801372816 39.098 > 35 36 K 0.60098968618539 0.14814414658984 0.29753801372816 39.098 > 35 37 K 0.14901031381461 0.64814414658984 0.70246198627184 39.098 > 37 38 K 0.64901031381461 0.64814414658984 0.70246198627184 39.098 > 37 39 K 0.39901031381461 0.85185585341016 0.29753801372816 39.098 > 39 40 K 0.89901031381461 0.85185585341016 0.29753801372816 39.098 > 39 41 K 0.00000000000000 0.00000000000000 0.09682647101747 39.098 > 41 42 K 0.50000000000000 0.00000000000000 0.09682647101747 39.098 > 41 43 K 0.25000000000000 0.50000000000000 0.90317352898253 39.098 > 43 44 K 0.75000000000000 0.50000000000000 0.90317352898253 39.098 > 43 45 K 0.25000000000000 0.00000000000000 0.41605780608712 39.098 > 45 46 K 0.75000000000000 0.00000000000000 0.41605780608712 39.098 > 45 47 K 0.00000000000000 0.50000000000000 0.58394219391288 39.098 > 47 48 K 0.50000000000000 0.50000000000000 0.58394219391288 39.098 > 47 49 As 0.00000000000000 0.72796409798905 0.08995946581537 74.922 > 49 50 As 0.50000000000000 0.72796409798905 0.08995946581537 74.922 > 49 51 As 0.25000000000000 0.22796409798905 0.91004053418463 74.922 > 51 52 As 0.75000000000000 0.22796409798905 0.91004053418463 74.922 > 51 53 As 0.00000000000000 0.27203590201095 0.08995946581537 74.922 > 53 54 As 0.50000000000000 0.27203590201095 0.08995946581537 74.922 > 53 55 As 0.34610603728477 0.85467035525595 0.58999314649155 74.922 > 55 56 As 0.84610603728477 0.85467035525595 0.58999314649155 74.922 > 55 57 As 0.25000000000000 0.77203590201095 0.91004053418463 74.922 > 57 58 As 0.75000000000000 0.77203590201095 0.91004053418463 74.922 > 57 59 As 0.09610603728477 0.64532964474405 0.41000685350845 74.922 > 59 60 As 0.59610603728477 0.64532964474405 0.41000685350845 74.922 > 59 61 As 0.15389396271523 0.14532964474405 0.58999314649155 74.922 > 61 62 As 0.65389396271523 0.14532964474405 0.58999314649155 74.922 > 61 63 As 0.40389396271523 0.35467035525595 0.41000685350845 74.922 > 63 64 As 0.90389396271523 0.35467035525595 0.41000685350845 74.922 > 63 65 As 0.40389396271523 0.64532964474405 0.41000685350845 74.922 > 65 66 As 0.90389396271523 0.64532964474405 0.41000685350845 74.922 > 65 67 As 0.15389396271523 0.85467035525595 0.58999314649155 74.922 > 67 68 As 0.65389396271523 0.85467035525595 0.58999314649155 74.922 > 67 69 As 0.09610603728477 0.35467035525595 0.41000685350845 74.922 > 69 70 As 0.59610603728477 0.35467035525595 0.41000685350845 74.922 > 69 71 As 0.34610603728477 0.14532964474405 0.58999314649155 74.922 > 71 72 As 0.84610603728477 0.14532964474405 0.58999314649155 74.922 > 71 73 As 0.34079269108420 0.00000000000000 0.09695184064910 74.922 > 73 74 As 0.84079269108420 0.00000000000000 0.09695184064910 74.922 > 73 75 As 0.09079269108420 0.50000000000000 0.90304815935090 74.922 > 75 76 As 0.59079269108420 0.50000000000000 0.90304815935090 74.922 > 75 77 As 0.15920730891580 0.00000000000000 0.09695184064910 74.922 > 77 78 As 0.65920730891580 0.00000000000000 0.09695184064910 74.922 > 77 79 As 0.40920730891580 0.50000000000000 0.90304815935090 74.922 > 79 80 As 0.90920730891580 0.50000000000000 0.90304815935090 74.922 > 79 81 As 0.00000000000000 0.00000000000000 0.78146109888975 74.922 > 81 82 As 0.50000000000000 0.00000000000000 0.78146109888975 74.922 > 81 83 As 0.25000000000000 0.50000000000000 0.21853890111025 74.922 > 83 84 As 0.75000000000000 0.50000000000000 0.21853890111025 74.922 > 83 85 As 0.00000000000000 0.00000000000000 0.42272329812556 74.922 > 85 86 As 0.50000000000000 0.00000000000000 0.42272329812556 74.922 > 85 87 As 0.25000000000000 0.50000000000000 0.57727670187444 74.922 > 87 88 As 0.75000000000000 0.50000000000000 0.57727670187444 74.922 > 87 89 Sn 0.25000000000000 0.89727433930782 0.73200050877879 118.710 > 89 90 Sn 0.75000000000000 0.89727433930782 0.73200050877879 118.710 > 89 91 Sn 0.00000000000000 0.60272566069218 0.26799949122121 118.710 > 91 92 Sn 0.50000000000000 0.60272566069218 0.26799949122121 118.710 > 91 93 Sn 0.25000000000000 0.10272566069218 0.73200050877879 118.710 > 93 94 Sn 0.75000000000000 0.10272566069218 0.73200050877879 118.710 > 93 95 Sn 0.00000000000000 0.39727433930782 0.26799949122121 118.710 > 95 96 Sn 0.50000000000000 0.39727433930782 0.26799949122121 118.710 > 95 97 Sn 0.25000000000000 0.87372081235899 0.11880556428155 118.710 > 97 98 Sn 0.75000000000000 0.87372081235899 0.11880556428155 118.710 > 97 99 Sn 0.00000000000000 0.62627918764101 0.88119443571845 118.710 > 99 100 Sn 0.50000000000000 0.62627918764101 0.88119443571845 118.710 > 99 101 Sn 0.25000000000000 0.12627918764102 0.11880556428155 118.710 > 101 102 Sn 0.75000000000000 0.12627918764102 0.11880556428155 118.710 > 101 103 Sn 0.33473428891465 0.50000000000000 0.39804845098989 118.710 > 103 104 Sn 0.83473428891465 0.50000000000000 0.39804845098989 118.710 > 103 105 Sn 0.08473428891465 0.00000000000000 0.60195154901011 118.710 > 105 106 Sn 0.58473428891465 0.00000000000000 0.60195154901011 118.710 > 105 107 Sn 0.16526571108535 0.50000000000000 0.39804845098989 118.710 > 107 108 Sn 0.66526571108535 0.50000000000000 0.39804845098989 118.710 > 107 109 Sn 0.41526571108535 0.00000000000000 0.60195154901011 118.710 > 109 110 Sn 0.91526571108535 0.00000000000000 0.60195154901011 118.710 > 109 111 Sn 0.00000000000000 0.37372081235899 0.88119443571845 118.710 > 111 112 Sn 0.50000000000000 0.37372081235899 0.88119443571845 118.710 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.1601532 0.0000000 0.0000000 0.0000000 8.5773673 0.0000000 0.0000000 0.0000000 8.5977621 -------------------------- Born effective charges -------------------------- 1 K 1.2392563 -0.1377697 -0.1434746 -0.5719081 1.0430234 -0.1705326 0.2144002 -0.4423302 0.8928709 2 K 1.2392563 0.1377697 0.1434746 0.5719081 1.0430234 -0.1705326 -0.2144002 -0.4423302 0.8928709 3 K 1.2392563 -0.1377697 0.1434746 -0.5719081 1.0430234 0.1705326 -0.2144002 0.4423302 0.8928709 4 K 1.2392563 0.1377697 -0.1434746 0.5719081 1.0430234 0.1705326 0.2144002 0.4423302 0.8928709 5 K 1.2392563 -0.1377697 -0.1434746 -0.5719081 1.0430234 -0.1705326 0.2144002 -0.4423302 0.8928709 6 K 1.2392563 0.1377697 0.1434746 0.5719081 1.0430234 -0.1705326 -0.2144002 -0.4423302 0.8928709 7 K 1.2392563 -0.1377697 0.1434746 -0.5719081 1.0430234 0.1705326 -0.2144002 0.4423302 0.8928709 8 K 1.2392563 0.1377697 -0.1434746 0.5719081 1.0430234 0.1705326 0.2144002 0.4423302 0.8928709 9 K 1.3815548 0.0000000 0.0000000 0.0000000 1.5985356 0.2352215 0.0000000 0.1246489 1.0564830 10 K 1.3815548 0.0000000 0.0000000 0.0000000 1.5985356 0.2352215 0.0000000 0.1246489 1.0564830 11 K 1.3815548 0.0000000 0.0000000 0.0000000 1.5985356 -0.2352215 0.0000000 -0.1246489 1.0564830 12 K 1.3815548 0.0000000 0.0000000 0.0000000 1.5985356 -0.2352215 0.0000000 -0.1246489 1.0564830 13 K 0.9945751 0.0328132 0.0753723 0.4528868 1.2765200 -0.1087117 0.3775386 -0.1658536 1.3504173 14 K 0.9945751 -0.0328132 -0.0753723 -0.4528868 1.2765200 -0.1087117 -0.3775386 -0.1658536 1.3504173 15 K 0.9945751 0.0328132 -0.0753723 0.4528868 1.2765200 0.1087117 -0.3775386 0.1658536 1.3504173 16 K 0.9945751 -0.0328132 0.0753723 -0.4528868 1.2765200 0.1087117 0.3775386 0.1658536 1.3504173 17 K 0.9945751 0.0328132 0.0753723 0.4528868 1.2765200 -0.1087117 0.3775386 -0.1658536 1.3504173 18 K 0.9945751 -0.0328132 -0.0753723 -0.4528868 1.2765200 -0.1087117 -0.3775386 -0.1658536 1.3504173 19 K 0.9945751 0.0328132 -0.0753723 0.4528868 1.2765200 0.1087117 -0.3775386 0.1658536 1.3504173 20 K 0.9945751 -0.0328132 0.0753723 -0.4528868 1.2765200 0.1087117 0.3775386 0.1658536 1.3504173 21 K 1.3982436 0.0000000 0.0000000 0.0000000 1.5047647 -0.0000000 0.0000000 0.0000000 1.4119761 22 K 1.3982436 0.0000000 0.0000000 0.0000000 1.5047647 -0.0000000 0.0000000 0.0000000 1.4119761 23 K 0.8954589 0.0000000 0.0000000 0.0000000 0.5715709 -0.0000000 0.0000000 0.0000000 1.9455303 24 K 0.8954589 0.0000000 0.0000000 0.0000000 0.5715709 -0.0000000 0.0000000 0.0000000 1.9455303 25 As -1.8195846 0.0000000 0.0000000 0.0000000 -2.5881127 0.2713506 0.0000000 0.4915558 -2.3958887 26 As -1.8195846 0.0000000 0.0000000 0.0000000 -2.5881127 -0.2713506 0.0000000 -0.4915558 -2.3958887 27 As -1.8195846 0.0000000 0.0000000 0.0000000 -2.5881127 -0.2713506 0.0000000 -0.4915558 -2.3958887 28 As -3.0587256 -0.4253328 0.3849055 -0.0370803 -1.7576778 -0.2407965 0.1576536 0.0835333 -1.6888289 29 As -1.8195846 0.0000000 0.0000000 0.0000000 -2.5881127 0.2713506 0.0000000 0.4915558 -2.3958887 30 As -3.0587256 0.4253328 -0.3849055 0.0370803 -1.7576778 -0.2407965 -0.1576536 0.0835333 -1.6888289 31 As -3.0587256 -0.4253328 -0.3849055 -0.0370803 -1.7576778 0.2407965 -0.1576536 -0.0835333 -1.6888289 32 As -3.0587256 0.4253328 0.3849055 0.0370803 -1.7576778 0.2407965 0.1576536 -0.0835333 -1.6888289 33 As -3.0587256 -0.4253328 0.3849055 -0.0370803 -1.7576778 -0.2407965 0.1576536 0.0835333 -1.6888289 34 As -3.0587256 0.4253328 -0.3849055 0.0370803 -1.7576778 -0.2407965 -0.1576536 0.0835333 -1.6888289 35 As -3.0587256 -0.4253328 -0.3849055 -0.0370803 -1.7576778 0.2407965 -0.1576536 -0.0835333 -1.6888289 36 As -3.0587256 0.4253328 0.3849055 0.0370803 -1.7576778 0.2407965 0.1576536 -0.0835333 -1.6888289 37 As -2.7920212 0.0000000 0.0340939 0.0000000 -2.3335162 -0.0000000 -0.6317916 0.0000000 -1.2981314 38 As -2.7920212 0.0000000 -0.0340939 0.0000000 -2.3335162 -0.0000000 0.6317916 0.0000000 -1.2981314 39 As -2.7920212 0.0000000 -0.0340939 0.0000000 -2.3335162 -0.0000000 0.6317916 0.0000000 -1.2981314 40 As -2.7920212 0.0000000 0.0340939 0.0000000 -2.3335162 -0.0000000 -0.6317916 0.0000000 -1.2981314 41 As -3.5247218 0.0000000 0.0000000 0.0000000 -1.8103765 -0.0000000 0.0000000 0.0000000 -2.4146352 42 As -3.5247218 0.0000000 0.0000000 0.0000000 -1.8103765 -0.0000000 0.0000000 0.0000000 -2.4146352 43 As -2.8953954 0.0000000 0.0000000 0.0000000 -1.6369031 -0.0000000 0.0000000 0.0000000 -1.9961877 44 As -2.8953954 0.0000000 0.0000000 0.0000000 -1.6369031 -0.0000000 0.0000000 0.0000000 -1.9961877 45 Sn 2.5758958 0.0000000 0.0000000 0.0000000 0.8490353 -0.2277965 0.0000000 -0.5334412 1.6726035 46 Sn 2.5758958 0.0000000 0.0000000 0.0000000 0.8490353 -0.2277965 0.0000000 -0.5334412 1.6726035 47 Sn 2.5758958 0.0000000 0.0000000 0.0000000 0.8490353 0.2277965 0.0000000 0.5334412 1.6726035 48 Sn 2.5758958 0.0000000 0.0000000 0.0000000 0.8490353 0.2277965 0.0000000 0.5334412 1.6726035 49 Sn 0.4052556 0.0000000 0.0000000 0.0000000 0.7898900 0.5859431 0.0000000 1.4902943 -0.2336542 50 Sn 0.4052556 0.0000000 0.0000000 0.0000000 0.7898900 0.5859431 0.0000000 1.4902943 -0.2336542 51 Sn 0.4052556 0.0000000 0.0000000 0.0000000 0.7898900 -0.5859431 0.0000000 -1.4902943 -0.2336542 52 Sn 3.9618955 0.0000000 0.6096912 0.0000000 1.2459088 -0.0000000 -0.1702143 0.0000000 0.6163274 53 Sn 3.9618955 0.0000000 -0.6096912 0.0000000 1.2459088 -0.0000000 0.1702143 0.0000000 0.6163274 54 Sn 3.9618955 0.0000000 -0.6096912 0.0000000 1.2459088 -0.0000000 0.1702143 0.0000000 0.6163274 55 Sn 3.9618955 0.0000000 0.6096912 0.0000000 1.2459088 -0.0000000 -0.1702143 0.0000000 0.6163274 56 Sn 0.4052556 0.0000000 0.0000000 0.0000000 0.7898900 -0.5859431 0.0000000 -1.4902943 -0.2336542 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 3 5 ] 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: 0.35, Number of G-points: 311, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/18) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.963 ( 0.000 0.000 0.000) 0.000 0.987 ( 0.000 0.000 0.000) 0.000 1.031 ( 0.000 0.000 0.000) 0.000 1.147 ( 0.000 0.000 0.000) 0.000 1.305 ( 0.000 0.000 0.000) 0.000 1.346 ( 0.000 0.000 0.000) 0.000 1.368 ( 0.000 0.000 0.000) 0.000 1.369 ( 0.000 0.000 0.000) 0.000 1.401 ( 0.000 0.000 0.000) 0.000 1.465 ( 0.000 0.000 0.000) 0.000 1.532 ( 0.000 0.000 0.000) 0.000 1.538 ( 0.000 0.000 0.000) 0.000 1.562 ( 0.000 0.000 0.000) 0.000 1.671 ( 0.000 0.000 0.000) 0.000 1.672 ( 0.000 0.000 0.000) 0.000 1.672 ( 0.000 0.000 0.000) 0.000 1.696 ( 0.000 0.000 0.000) 0.000 1.766 ( 0.000 0.000 0.000) 0.000 1.775 ( 0.000 0.000 0.000) 0.000 1.786 ( 0.000 0.000 0.000) 0.000 1.797 ( 0.000 0.000 0.000) 0.000 1.802 ( 0.000 0.000 0.000) 0.000 1.823 ( 0.000 0.000 0.000) 0.000 1.871 ( 0.000 0.000 0.000) 0.000 1.898 ( 0.000 0.000 0.000) 0.000 1.935 ( 0.000 0.000 0.000) 0.000 1.980 ( 0.000 0.000 0.000) 0.000 2.002 ( 0.000 0.000 0.000) 0.000 2.046 ( 0.000 0.000 0.000) 0.000 2.120 ( 0.000 0.000 0.000) 0.000 2.156 ( 0.000 0.000 0.000) 0.000 2.162 ( 0.000 0.000 0.000) 0.000 2.179 ( 0.000 0.000 0.000) 0.000 2.180 ( 0.000 0.000 0.000) 0.000 2.193 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.244 ( 0.000 0.000 0.000) 0.000 2.259 ( 0.000 0.000 0.000) 0.000 2.276 ( 0.000 0.000 0.000) 0.000 2.336 ( 0.000 0.000 0.000) 0.000 2.349 ( 0.000 0.000 0.000) 0.000 2.364 ( 0.000 0.000 0.000) 0.000 2.414 ( 0.000 0.000 0.000) 0.000 2.433 ( 0.000 0.000 0.000) 0.000 2.470 ( 0.000 0.000 0.000) 0.000 2.486 ( 0.000 0.000 0.000) 0.000 2.486 ( 0.000 0.000 0.000) 0.000 2.495 ( 0.000 0.000 0.000) 0.000 2.496 ( 0.000 0.000 0.000) 0.000 2.499 ( 0.000 0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.580 ( 0.000 0.000 0.000) 0.000 2.601 ( 0.000 0.000 0.000) 0.000 2.634 ( 0.000 0.000 0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 2.671 ( 0.000 0.000 0.000) 0.000 2.683 ( 0.000 0.000 0.000) 0.000 2.701 ( 0.000 0.000 0.000) 0.000 2.726 ( 0.000 0.000 0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 2.790 ( 0.000 0.000 0.000) 0.000 2.794 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.815 ( 0.000 0.000 0.000) 0.000 2.817 ( 0.000 0.000 0.000) 0.000 2.851 ( 0.000 0.000 0.000) 0.000 2.878 ( 0.000 0.000 0.000) 0.000 2.901 ( 0.000 0.000 0.000) 0.000 2.903 ( 0.000 0.000 0.000) 0.000 2.937 ( 0.000 0.000 0.000) 0.000 2.940 ( 0.000 0.000 0.000) 0.000 2.966 ( 0.000 0.000 0.000) 0.000 2.979 ( 0.000 0.000 0.000) 0.000 2.984 ( 0.000 0.000 0.000) 0.000 2.999 ( 0.000 0.000 0.000) 0.000 3.006 ( 0.000 0.000 0.000) 0.000 3.020 ( 0.000 0.000 0.000) 0.000 3.074 ( 0.000 0.000 0.000) 0.000 3.085 ( 0.000 0.000 0.000) 0.000 3.096 ( 0.000 0.000 0.000) 0.000 3.100 ( 0.000 0.000 0.000) 0.000 3.161 ( 0.000 0.000 0.000) 0.000 3.165 ( 0.000 0.000 0.000) 0.000 3.182 ( 0.000 0.000 0.000) 0.000 3.185 ( 0.000 0.000 0.000) 0.000 3.210 ( 0.000 0.000 0.000) 0.000 3.276 ( 0.000 0.000 0.000) 0.000 3.287 ( 0.000 0.000 0.000) 0.000 3.290 ( 0.000 0.000 0.000) 0.000 3.299 ( 0.000 0.000 0.000) 0.000 3.302 ( 0.000 0.000 0.000) 0.000 3.317 ( 0.000 0.000 0.000) 0.000 3.335 ( 0.000 0.000 0.000) 0.000 3.338 ( 0.000 0.000 0.000) 0.000 3.407 ( 0.000 0.000 0.000) 0.000 3.418 ( 0.000 0.000 0.000) 0.000 3.432 ( 0.000 0.000 0.000) 0.000 3.498 ( 0.000 0.000 0.000) 0.000 3.534 ( 0.000 0.000 0.000) 0.000 3.544 ( 0.000 0.000 0.000) 0.000 3.552 ( 0.000 0.000 0.000) 0.000 3.553 ( 0.000 0.000 0.000) 0.000 3.599 ( 0.000 0.000 0.000) 0.000 3.665 ( 0.000 0.000 0.000) 0.000 3.691 ( 0.000 0.000 0.000) 0.000 3.727 ( 0.000 0.000 0.000) 0.000 3.752 ( 0.000 0.000 0.000) 0.000 3.797 ( 0.000 0.000 0.000) 0.000 3.810 ( 0.000 0.000 0.000) 0.000 3.900 ( 0.000 0.000 0.000) 0.000 3.940 ( 0.000 0.000 0.000) 0.000 3.947 ( 0.000 0.000 0.000) 0.000 3.952 ( 0.000 0.000 0.000) 0.000 4.061 ( 0.000 0.000 0.000) 0.000 4.082 ( 0.000 0.000 0.000) 0.000 4.110 ( 0.000 0.000 0.000) 0.000 4.161 ( 0.000 0.000 0.000) 0.000 4.162 ( 0.000 0.000 0.000) 0.000 4.180 ( 0.000 0.000 0.000) 0.000 4.186 ( 0.000 0.000 0.000) 0.000 4.200 ( 0.000 0.000 0.000) 0.000 4.303 ( 0.000 0.000 0.000) 0.000 4.327 ( 0.000 0.000 0.000) 0.000 4.416 ( 0.000 0.000 0.000) 0.000 4.477 ( 0.000 0.000 0.000) 0.000 4.631 ( 0.000 0.000 0.000) 0.000 4.650 ( 0.000 0.000 0.000) 0.000 4.792 ( 0.000 0.000 0.000) 0.000 4.841 ( 0.000 0.000 0.000) 0.000 5.068 ( 0.000 0.000 0.000) 0.000 5.080 ( 0.000 0.000 0.000) 0.000 5.082 ( 0.000 0.000 0.000) 0.000 5.203 ( 0.000 0.000 0.000) 0.000 5.328 ( 0.000 0.000 0.000) 0.000 5.328 ( 0.000 0.000 0.000) 0.000 5.362 ( 0.000 0.000 0.000) 0.000 5.363 ( 0.000 0.000 0.000) 0.000 5.398 ( 0.000 0.000 0.000) 0.000 5.399 ( 0.000 0.000 0.000) 0.000 5.415 ( 0.000 0.000 0.000) 0.000 5.444 ( 0.000 0.000 0.000) 0.000 5.446 ( 0.000 0.000 0.000) 0.000 5.461 ( 0.000 0.000 0.000) 0.000 5.492 ( 0.000 0.000 0.000) 0.000 5.567 ( 0.000 0.000 0.000) 0.000 5.666 ( 0.000 0.000 0.000) 0.000 5.679 ( 0.000 0.000 0.000) 0.000 5.694 ( 0.000 0.000 0.000) 0.000 5.720 ( 0.000 0.000 0.000) 0.000 5.782 ( 0.000 0.000 0.000) 0.000 5.783 ( 0.000 0.000 0.000) 0.000 5.798 ( 0.000 0.000 0.000) 0.000 5.803 ( 0.000 0.000 0.000) 0.000 5.826 ( 0.000 0.000 0.000) 0.000 5.897 ( 0.000 0.000 0.000) 0.000 5.945 ( 0.000 0.000 0.000) 0.000 5.954 ( 0.000 0.000 0.000) 0.000 6.049 ( 0.000 0.000 0.000) 0.000 6.069 ( 0.000 0.000 0.000) 0.000 6.214 ( 0.000 0.000 0.000) 0.000 6.252 ( 0.000 0.000 0.000) 0.000 6.413 ( 0.000 0.000 0.000) 0.000 6.514 ( 0.000 0.000 0.000) 0.000 6.629 ( 0.000 0.000 0.000) 0.000 6.668 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/18) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.359 ( 19.234 0.000 0.000) 19.234 0.369 ( 19.755 0.000 0.000) 19.755 0.688 ( 34.870 0.000 0.000) 34.870 0.931 ( -3.048 0.000 0.000) 3.048 1.061 ( 3.416 0.000 0.000) 3.416 1.107 ( 10.585 0.000 0.000) 10.585 1.108 ( -4.935 0.000 0.000) 4.935 1.281 ( -0.703 0.000 0.000) 0.703 1.332 ( -6.382 0.000 0.000) 6.382 1.336 ( -12.149 0.000 0.000) 12.149 1.344 ( -1.334 0.000 0.000) 1.334 1.388 ( 4.400 0.000 0.000) 4.400 1.418 ( 2.007 0.000 0.000) 2.007 1.520 ( -0.820 0.000 0.000) 0.820 1.534 ( -0.432 0.000 0.000) 0.432 1.548 ( -4.152 0.000 0.000) 4.152 1.605 ( -4.368 0.000 0.000) 4.368 1.623 ( -10.397 0.000 0.000) 10.397 1.633 ( -1.940 0.000 0.000) 1.940 1.681 ( -0.036 0.000 0.000) 0.036 1.684 ( -0.536 0.000 0.000) 0.536 1.701 ( -5.272 0.000 0.000) 5.272 1.762 ( -0.534 0.000 0.000) 0.534 1.809 ( 6.730 0.000 0.000) 6.730 1.870 ( 2.567 0.000 0.000) 2.567 1.871 ( 1.509 0.000 0.000) 1.509 1.890 ( 0.886 0.000 0.000) 0.886 1.954 ( 0.335 0.000 0.000) 0.335 1.955 ( -2.093 0.000 0.000) 2.093 2.025 ( -2.572 0.000 0.000) 2.572 2.042 ( 3.608 0.000 0.000) 3.608 2.058 ( 5.256 0.000 0.000) 5.256 2.090 ( -1.482 0.000 0.000) 1.482 2.157 ( -0.524 0.000 0.000) 0.524 2.174 ( 2.170 0.000 0.000) 2.170 2.198 ( 2.391 0.000 0.000) 2.391 2.203 ( 1.026 0.000 0.000) 1.026 2.212 ( 5.256 0.000 0.000) 5.256 2.221 ( -2.102 0.000 0.000) 2.102 2.285 ( 3.188 0.000 0.000) 3.188 2.315 ( 3.357 0.000 0.000) 3.357 2.325 ( 5.136 0.000 0.000) 5.136 2.339 ( -2.471 0.000 0.000) 2.471 2.355 ( 1.844 0.000 0.000) 1.844 2.364 ( 1.488 0.000 0.000) 1.488 2.418 ( -3.050 0.000 0.000) 3.050 2.451 ( -2.615 0.000 0.000) 2.615 2.460 ( -1.349 0.000 0.000) 1.349 2.466 ( 2.160 0.000 0.000) 2.160 2.467 ( 4.542 0.000 0.000) 4.542 2.494 ( 0.013 0.000 0.000) 0.013 2.516 ( 1.798 0.000 0.000) 1.798 2.518 ( -0.625 0.000 0.000) 0.625 2.543 ( 1.857 0.000 0.000) 1.857 2.599 ( 0.243 0.000 0.000) 0.243 2.631 ( 2.668 0.000 0.000) 2.668 2.632 ( -0.908 0.000 0.000) 0.908 2.653 ( -1.949 0.000 0.000) 1.949 2.669 ( -2.767 0.000 0.000) 2.767 2.672 ( 2.471 0.000 0.000) 2.471 2.698 ( -2.039 0.000 0.000) 2.039 2.709 ( 2.872 0.000 0.000) 2.872 2.740 ( -4.109 0.000 0.000) 4.109 2.744 ( 1.853 0.000 0.000) 1.853 2.751 ( -2.824 0.000 0.000) 2.824 2.796 ( -0.057 0.000 0.000) 0.057 2.817 ( -1.480 0.000 0.000) 1.480 2.838 ( -3.635 0.000 0.000) 3.635 2.855 ( -4.007 0.000 0.000) 4.007 2.888 ( 0.079 0.000 0.000) 0.079 2.892 ( 4.518 0.000 0.000) 4.518 2.911 ( -1.064 0.000 0.000) 1.064 2.932 ( -2.813 0.000 0.000) 2.813 2.944 ( -0.616 0.000 0.000) 0.616 2.954 ( -0.922 0.000 0.000) 0.922 2.956 ( -1.193 0.000 0.000) 1.193 2.980 ( -0.020 0.000 0.000) 0.020 2.997 ( -3.871 0.000 0.000) 3.871 3.002 ( 0.448 0.000 0.000) 0.448 3.005 ( -3.167 0.000 0.000) 3.167 3.019 ( 0.682 0.000 0.000) 0.682 3.069 ( -1.131 0.000 0.000) 1.131 3.097 ( 0.599 0.000 0.000) 0.599 3.131 ( 0.413 0.000 0.000) 0.413 3.157 ( -2.234 0.000 0.000) 2.234 3.197 ( 2.006 0.000 0.000) 2.006 3.201 ( 0.242 0.000 0.000) 0.242 3.214 ( -3.965 0.000 0.000) 3.965 3.217 ( 4.339 0.000 0.000) 4.339 3.224 ( -0.024 0.000 0.000) 0.024 3.264 ( -1.862 0.000 0.000) 1.862 3.274 ( -1.495 0.000 0.000) 1.495 3.292 ( -0.950 0.000 0.000) 0.950 3.296 ( 0.400 0.000 0.000) 0.400 3.322 ( -1.487 0.000 0.000) 1.487 3.325 ( 3.115 0.000 0.000) 3.115 3.385 ( 3.782 0.000 0.000) 3.782 3.416 ( 0.766 0.000 0.000) 0.766 3.422 ( 1.489 0.000 0.000) 1.489 3.492 ( 2.214 0.000 0.000) 2.214 3.500 ( -0.209 0.000 0.000) 0.209 3.529 ( -2.629 0.000 0.000) 2.629 3.537 ( 0.695 0.000 0.000) 0.695 3.545 ( -0.642 0.000 0.000) 0.642 3.592 ( 0.072 0.000 0.000) 0.072 3.615 ( 2.241 0.000 0.000) 2.241 3.635 ( -2.150 0.000 0.000) 2.150 3.667 ( -3.113 0.000 0.000) 3.113 3.706 ( -4.184 0.000 0.000) 4.184 3.728 ( -3.795 0.000 0.000) 3.795 3.778 ( -1.999 0.000 0.000) 1.999 3.803 ( -1.420 0.000 0.000) 1.420 3.821 ( -5.384 0.000 0.000) 5.384 3.859 ( -5.281 0.000 0.000) 5.281 3.936 ( -0.870 0.000 0.000) 0.870 3.958 ( -0.908 0.000 0.000) 0.908 4.035 ( -3.473 0.000 0.000) 3.473 4.050 ( -7.861 0.000 0.000) 7.861 4.141 ( 5.270 0.000 0.000) 5.270 4.147 ( 2.717 0.000 0.000) 2.717 4.162 ( 0.057 0.000 0.000) 0.057 4.195 ( 2.483 0.000 0.000) 2.483 4.221 ( 3.383 0.000 0.000) 3.383 4.268 ( -1.336 0.000 0.000) 1.336 4.355 ( 2.519 0.000 0.000) 2.519 4.375 ( 4.343 0.000 0.000) 4.343 4.430 ( 1.384 0.000 0.000) 1.384 4.491 ( 1.204 0.000 0.000) 1.204 4.627 ( -0.333 0.000 0.000) 0.333 4.644 ( -0.642 0.000 0.000) 0.642 4.803 ( 1.078 0.000 0.000) 1.078 4.839 ( -0.164 0.000 0.000) 0.164 5.068 ( 0.007 0.000 0.000) 0.007 5.078 ( -0.248 0.000 0.000) 0.248 5.233 ( 3.867 0.000 0.000) 3.867 5.240 ( 3.207 0.000 0.000) 3.207 5.327 ( -0.061 0.000 0.000) 0.061 5.329 ( 0.076 0.000 0.000) 0.076 5.355 ( -0.540 0.000 0.000) 0.540 5.381 ( -1.592 0.000 0.000) 1.592 5.398 ( -0.011 0.000 0.000) 0.011 5.408 ( 0.663 0.000 0.000) 0.663 5.438 ( 2.188 0.000 0.000) 2.188 5.446 ( 0.205 0.000 0.000) 0.205 5.456 ( -0.640 0.000 0.000) 0.640 5.464 ( 0.258 0.000 0.000) 0.258 5.482 ( -0.931 0.000 0.000) 0.931 5.556 ( -1.135 0.000 0.000) 1.135 5.662 ( -0.296 0.000 0.000) 0.296 5.672 ( -0.634 0.000 0.000) 0.634 5.702 ( 0.641 0.000 0.000) 0.641 5.716 ( -0.525 0.000 0.000) 0.525 5.776 ( 0.013 0.000 0.000) 0.013 5.784 ( 0.052 0.000 0.000) 0.052 5.785 ( -1.282 0.000 0.000) 1.282 5.794 ( -0.396 0.000 0.000) 0.396 5.879 ( 1.370 0.000 0.000) 1.370 5.907 ( 0.249 0.000 0.000) 0.249 6.006 ( 4.673 0.000 0.000) 4.673 6.047 ( 0.843 0.000 0.000) 0.843 6.054 ( -1.403 0.000 0.000) 1.403 6.225 ( 1.034 0.000 0.000) 1.034 6.257 ( 0.406 0.000 0.000) 0.406 6.360 ( -2.668 0.000 0.000) 2.668 6.425 ( 0.940 0.000 0.000) 0.940 6.501 ( -1.214 0.000 0.000) 1.214 6.628 ( -0.044 0.000 0.000) 0.044 6.659 ( -0.889 0.000 0.000) 0.889 ======================= Grid point 2 (3/18) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 18.771 0.000 0.000) 18.771 0.733 ( 19.072 0.000 0.000) 19.072 0.897 ( 0.826 0.000 0.000) 0.826 0.979 ( -7.176 0.000 0.000) 7.176 1.052 ( -17.104 0.000 0.000) 17.104 1.062 ( -14.372 0.000 0.000) 14.372 1.133 ( 8.524 0.000 0.000) 8.524 1.238 ( -0.314 0.000 0.000) 0.314 1.307 ( 16.734 0.000 0.000) 16.734 1.311 ( 2.768 0.000 0.000) 2.768 1.342 ( 0.030 0.000 0.000) 0.030 1.443 ( -3.943 0.000 0.000) 3.943 1.465 ( 2.867 0.000 0.000) 2.867 1.490 ( -0.496 0.000 0.000) 0.496 1.498 ( 0.281 0.000 0.000) 0.281 1.528 ( -3.888 0.000 0.000) 3.888 1.551 ( 4.311 0.000 0.000) 4.311 1.565 ( 7.703 0.000 0.000) 7.703 1.602 ( -1.177 0.000 0.000) 1.177 1.613 ( -3.077 0.000 0.000) 3.077 1.683 ( -0.825 0.000 0.000) 0.825 1.738 ( 2.020 0.000 0.000) 2.020 1.765 ( 1.069 0.000 0.000) 1.069 1.805 ( -3.238 0.000 0.000) 3.238 1.841 ( -5.017 0.000 0.000) 5.017 1.902 ( 1.607 0.000 0.000) 1.607 1.903 ( 1.077 0.000 0.000) 1.077 1.922 ( 1.864 0.000 0.000) 1.864 1.963 ( -2.679 0.000 0.000) 2.679 2.011 ( -12.724 0.000 0.000) 12.724 2.033 ( 3.297 0.000 0.000) 3.297 2.067 ( -0.555 0.000 0.000) 0.555 2.075 ( 0.342 0.000 0.000) 0.342 2.120 ( -5.374 0.000 0.000) 5.374 2.168 ( 1.749 0.000 0.000) 1.749 2.200 ( -1.189 0.000 0.000) 1.189 2.231 ( 2.980 0.000 0.000) 2.980 2.245 ( 1.555 0.000 0.000) 1.555 2.302 ( 1.991 0.000 0.000) 1.991 2.315 ( 0.210 0.000 0.000) 0.210 2.371 ( 4.716 0.000 0.000) 4.716 2.377 ( -0.467 0.000 0.000) 0.467 2.381 ( -0.231 0.000 0.000) 0.231 2.384 ( 2.109 0.000 0.000) 2.109 2.397 ( 3.588 0.000 0.000) 3.588 2.405 ( 2.830 0.000 0.000) 2.830 2.430 ( 1.402 0.000 0.000) 1.402 2.447 ( -0.758 0.000 0.000) 0.758 2.508 ( -0.874 0.000 0.000) 0.874 2.509 ( 2.191 0.000 0.000) 2.191 2.511 ( 0.509 0.000 0.000) 0.509 2.523 ( -0.318 0.000 0.000) 0.318 2.535 ( 1.003 0.000 0.000) 1.003 2.540 ( -2.001 0.000 0.000) 2.001 2.602 ( -1.394 0.000 0.000) 1.394 2.622 ( -2.650 0.000 0.000) 2.650 2.624 ( -0.262 0.000 0.000) 0.262 2.627 ( -0.089 0.000 0.000) 0.089 2.637 ( 2.218 0.000 0.000) 2.218 2.680 ( -2.283 0.000 0.000) 2.283 2.687 ( 2.072 0.000 0.000) 2.072 2.715 ( -0.145 0.000 0.000) 0.145 2.739 ( 3.564 0.000 0.000) 3.564 2.757 ( -1.517 0.000 0.000) 1.517 2.760 ( -3.595 0.000 0.000) 3.595 2.772 ( -1.896 0.000 0.000) 1.896 2.801 ( 3.188 0.000 0.000) 3.188 2.805 ( 1.446 0.000 0.000) 1.446 2.835 ( 3.718 0.000 0.000) 3.718 2.863 ( -2.931 0.000 0.000) 2.931 2.872 ( -1.509 0.000 0.000) 1.509 2.878 ( -1.531 0.000 0.000) 1.531 2.896 ( -2.186 0.000 0.000) 2.186 2.903 ( -2.288 0.000 0.000) 2.288 2.904 ( -3.197 0.000 0.000) 3.197 2.921 ( -4.794 0.000 0.000) 4.794 2.963 ( -0.383 0.000 0.000) 0.383 2.971 ( -0.926 0.000 0.000) 0.926 3.011 ( 3.442 0.000 0.000) 3.442 3.049 ( 5.456 0.000 0.000) 5.456 3.050 ( -0.043 0.000 0.000) 0.043 3.051 ( 0.565 0.000 0.000) 0.565 3.103 ( -4.490 0.000 0.000) 4.490 3.124 ( 1.642 0.000 0.000) 1.642 3.141 ( 0.249 0.000 0.000) 0.249 3.155 ( -5.090 0.000 0.000) 5.090 3.178 ( 1.441 0.000 0.000) 1.441 3.196 ( -0.648 0.000 0.000) 0.648 3.243 ( 1.882 0.000 0.000) 1.882 3.247 ( -0.739 0.000 0.000) 0.739 3.265 ( -1.914 0.000 0.000) 1.914 3.273 ( -0.163 0.000 0.000) 0.163 3.303 ( 0.918 0.000 0.000) 0.918 3.308 ( 5.765 0.000 0.000) 5.765 3.316 ( 0.631 0.000 0.000) 0.631 3.392 ( 3.030 0.000 0.000) 3.030 3.414 ( -1.285 0.000 0.000) 1.285 3.428 ( 0.135 0.000 0.000) 0.135 3.459 ( 1.349 0.000 0.000) 1.349 3.466 ( -3.326 0.000 0.000) 3.326 3.506 ( -5.166 0.000 0.000) 5.166 3.507 ( -1.697 0.000 0.000) 1.697 3.509 ( 1.874 0.000 0.000) 1.874 3.535 ( -0.569 0.000 0.000) 0.569 3.556 ( 0.732 0.000 0.000) 0.732 3.581 ( -3.149 0.000 0.000) 3.149 3.618 ( 0.457 0.000 0.000) 0.457 3.641 ( -2.067 0.000 0.000) 2.067 3.684 ( 3.272 0.000 0.000) 3.272 3.704 ( 0.607 0.000 0.000) 0.607 3.747 ( -1.981 0.000 0.000) 1.981 3.751 ( -1.318 0.000 0.000) 1.318 3.760 ( -2.502 0.000 0.000) 2.502 3.768 ( -3.897 0.000 0.000) 3.897 3.923 ( -0.273 0.000 0.000) 0.273 3.946 ( -3.211 0.000 0.000) 3.211 3.947 ( 0.295 0.000 0.000) 0.295 3.975 ( -2.583 0.000 0.000) 2.583 4.177 ( 1.854 0.000 0.000) 1.854 4.188 ( 1.503 0.000 0.000) 1.503 4.198 ( 0.721 0.000 0.000) 0.721 4.224 ( -2.835 0.000 0.000) 2.835 4.248 ( 2.740 0.000 0.000) 2.740 4.267 ( 0.955 0.000 0.000) 0.955 4.399 ( 1.822 0.000 0.000) 1.822 4.415 ( 0.204 0.000 0.000) 0.204 4.473 ( 2.614 0.000 0.000) 2.614 4.503 ( -0.361 0.000 0.000) 0.361 4.623 ( 0.036 0.000 0.000) 0.036 4.630 ( -0.693 0.000 0.000) 0.693 4.824 ( 0.983 0.000 0.000) 0.983 4.835 ( -0.248 0.000 0.000) 0.248 5.069 ( 0.110 0.000 0.000) 0.110 5.073 ( -0.255 0.000 0.000) 0.255 5.296 ( 2.394 0.000 0.000) 2.394 5.305 ( 2.742 0.000 0.000) 2.742 5.327 ( 0.128 0.000 0.000) 0.128 5.330 ( -0.061 0.000 0.000) 0.061 5.349 ( -1.335 0.000 0.000) 1.335 5.349 ( -0.204 0.000 0.000) 0.204 5.398 ( 0.264 0.000 0.000) 0.264 5.412 ( -0.551 0.000 0.000) 0.551 5.446 ( -0.377 0.000 0.000) 0.377 5.446 ( -0.359 0.000 0.000) 0.359 5.466 ( -0.261 0.000 0.000) 0.261 5.467 ( 0.009 0.000 0.000) 0.009 5.485 ( 2.578 0.000 0.000) 2.578 5.527 ( -1.897 0.000 0.000) 1.897 5.658 ( -0.090 0.000 0.000) 0.090 5.661 ( -0.426 0.000 0.000) 0.426 5.704 ( -0.389 0.000 0.000) 0.389 5.705 ( -0.366 0.000 0.000) 0.366 5.779 ( 0.543 0.000 0.000) 0.543 5.783 ( 0.303 0.000 0.000) 0.303 5.784 ( -0.023 0.000 0.000) 0.023 5.786 ( -0.301 0.000 0.000) 0.301 5.896 ( 0.468 0.000 0.000) 0.468 5.903 ( -0.407 0.000 0.000) 0.407 6.022 ( -0.286 0.000 0.000) 0.286 6.028 ( -1.023 0.000 0.000) 1.023 6.160 ( 7.781 0.000 0.000) 7.781 6.247 ( 1.102 0.000 0.000) 1.102 6.260 ( -0.235 0.000 0.000) 0.235 6.286 ( -5.420 0.000 0.000) 5.420 6.446 ( 1.327 0.000 0.000) 1.327 6.474 ( -1.607 0.000 0.000) 1.607 6.629 ( 0.300 0.000 0.000) 0.300 6.641 ( -0.890 0.000 0.000) 0.890 ======================= Grid point 5 (4/18) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( 0.000 17.648 0.000) 17.648 0.437 ( 0.000 18.544 0.000) 18.544 0.663 ( 0.000 22.639 0.000) 22.639 0.802 ( 0.000 -11.742 0.000) 11.742 0.812 ( 0.000 -13.683 0.000) 13.683 1.009 ( 0.000 0.175 0.000) 0.175 1.242 ( 0.000 0.678 0.000) 0.678 1.254 ( 0.000 -4.246 0.000) 4.246 1.347 ( 0.000 -1.220 0.000) 1.220 1.352 ( 0.000 0.453 0.000) 0.453 1.362 ( 0.000 -0.397 0.000) 0.397 1.399 ( 0.000 -4.124 0.000) 4.124 1.485 ( 0.000 4.319 0.000) 4.319 1.524 ( 0.000 0.150 0.000) 0.150 1.529 ( 0.000 -0.710 0.000) 0.710 1.541 ( 0.000 -0.636 0.000) 0.636 1.566 ( 0.000 -3.870 0.000) 3.870 1.597 ( 0.000 -6.372 0.000) 6.372 1.754 ( 0.000 1.970 0.000) 1.970 1.771 ( 0.000 -0.022 0.000) 0.022 1.774 ( 0.000 5.572 0.000) 5.572 1.783 ( 0.000 -0.023 0.000) 0.023 1.783 ( 0.000 -0.004 0.000) 0.004 1.801 ( 0.000 1.738 0.000) 1.738 1.803 ( 0.000 0.530 0.000) 0.530 1.864 ( 0.000 -1.224 0.000) 1.224 1.898 ( 0.000 -0.708 0.000) 0.708 1.919 ( 0.000 -0.522 0.000) 0.522 1.936 ( 0.000 0.230 0.000) 0.230 1.944 ( 0.000 -3.914 0.000) 3.914 1.962 ( 0.000 5.332 0.000) 5.332 2.068 ( 0.000 -0.367 0.000) 0.367 2.121 ( 0.000 0.274 0.000) 0.274 2.137 ( 0.000 -1.424 0.000) 1.424 2.150 ( 0.000 1.967 0.000) 1.967 2.204 ( 0.000 3.073 0.000) 3.073 2.214 ( 0.000 4.980 0.000) 4.980 2.243 ( 0.000 1.872 0.000) 1.872 2.251 ( 0.000 -0.509 0.000) 0.509 2.253 ( 0.000 -4.254 0.000) 4.254 2.266 ( 0.000 0.764 0.000) 0.764 2.273 ( 0.000 3.353 0.000) 3.353 2.278 ( 0.000 0.128 0.000) 0.128 2.308 ( 0.000 -1.752 0.000) 1.752 2.363 ( 0.000 -4.188 0.000) 4.188 2.371 ( 0.000 -3.965 0.000) 3.965 2.373 ( 0.000 -4.559 0.000) 4.559 2.377 ( 0.000 -7.235 0.000) 7.235 2.478 ( 0.000 2.516 0.000) 2.516 2.496 ( 0.000 2.759 0.000) 2.759 2.516 ( 0.000 0.967 0.000) 0.967 2.522 ( 0.000 0.270 0.000) 0.270 2.547 ( 0.000 3.506 0.000) 3.506 2.592 ( 0.000 0.594 0.000) 0.594 2.625 ( 0.000 1.567 0.000) 1.567 2.639 ( 0.000 -0.250 0.000) 0.250 2.640 ( 0.000 3.995 0.000) 3.995 2.659 ( 0.000 1.698 0.000) 1.698 2.677 ( 0.000 0.981 0.000) 0.981 2.691 ( 0.000 -1.170 0.000) 1.170 2.697 ( 0.000 -1.372 0.000) 1.372 2.745 ( 0.000 -0.107 0.000) 0.107 2.754 ( 0.000 -0.894 0.000) 0.894 2.755 ( 0.000 -4.372 0.000) 4.372 2.786 ( 0.000 1.740 0.000) 1.740 2.792 ( 0.000 0.464 0.000) 0.464 2.804 ( 0.000 -0.307 0.000) 0.307 2.818 ( 0.000 -1.228 0.000) 1.228 2.870 ( 0.000 0.697 0.000) 0.697 2.871 ( 0.000 0.032 0.000) 0.032 2.901 ( 0.000 -3.016 0.000) 3.016 2.909 ( 0.000 1.772 0.000) 1.772 2.940 ( 0.000 -0.542 0.000) 0.542 2.950 ( 0.000 -5.188 0.000) 5.188 2.962 ( 0.000 1.141 0.000) 1.141 2.969 ( 0.000 -0.202 0.000) 0.202 2.989 ( 0.000 0.800 0.000) 0.800 3.036 ( 0.000 1.561 0.000) 1.561 3.039 ( 0.000 -3.259 0.000) 3.259 3.040 ( 0.000 2.006 0.000) 2.006 3.047 ( 0.000 5.147 0.000) 5.147 3.102 ( 0.000 2.308 0.000) 2.308 3.133 ( 0.000 1.876 0.000) 1.876 3.141 ( 0.000 -0.103 0.000) 0.103 3.168 ( 0.000 -0.657 0.000) 0.657 3.186 ( 0.000 -2.577 0.000) 2.577 3.211 ( 0.000 -5.088 0.000) 5.088 3.219 ( 0.000 0.537 0.000) 0.537 3.234 ( 0.000 -1.378 0.000) 1.378 3.254 ( 0.000 3.697 0.000) 3.697 3.257 ( 0.000 -2.247 0.000) 2.247 3.258 ( 0.000 -0.124 0.000) 0.124 3.277 ( 0.000 1.786 0.000) 1.786 3.309 ( 0.000 -0.266 0.000) 0.266 3.332 ( 0.000 -0.074 0.000) 0.074 3.343 ( 0.000 -0.273 0.000) 0.273 3.386 ( 0.000 2.109 0.000) 2.109 3.407 ( 0.000 1.990 0.000) 1.990 3.410 ( 0.000 -0.581 0.000) 0.581 3.432 ( 0.000 0.694 0.000) 0.694 3.479 ( 0.000 -2.594 0.000) 2.594 3.480 ( 0.000 -3.376 0.000) 3.376 3.554 ( 0.000 3.875 0.000) 3.875 3.574 ( 0.000 0.322 0.000) 0.322 3.585 ( 0.000 -0.146 0.000) 0.146 3.650 ( 0.000 3.755 0.000) 3.755 3.668 ( 0.000 -4.823 0.000) 4.823 3.715 ( 0.000 2.211 0.000) 2.211 3.724 ( 0.000 -1.853 0.000) 1.853 3.761 ( 0.000 0.425 0.000) 0.425 3.780 ( 0.000 -2.169 0.000) 2.169 3.783 ( 0.000 -1.044 0.000) 1.044 3.938 ( 0.000 0.018 0.000) 0.018 3.944 ( 0.000 -0.313 0.000) 0.313 3.958 ( 0.000 1.109 0.000) 1.109 3.961 ( 0.000 2.126 0.000) 2.126 4.022 ( 0.000 -4.395 0.000) 4.395 4.044 ( 0.000 -5.267 0.000) 5.267 4.101 ( 0.000 0.676 0.000) 0.676 4.122 ( 0.000 0.161 0.000) 0.161 4.152 ( 0.000 -0.091 0.000) 0.091 4.174 ( 0.000 -1.147 0.000) 1.147 4.236 ( 0.000 3.884 0.000) 3.884 4.290 ( 0.000 0.684 0.000) 0.684 4.386 ( 0.000 3.458 0.000) 3.458 4.400 ( 0.000 3.137 0.000) 3.137 4.429 ( 0.000 1.534 0.000) 1.534 4.466 ( 0.000 -1.119 0.000) 1.119 4.637 ( 0.000 0.534 0.000) 0.534 4.654 ( 0.000 -0.906 0.000) 0.906 4.808 ( 0.000 1.125 0.000) 1.125 4.831 ( 0.000 -0.794 0.000) 0.794 5.081 ( 0.000 0.104 0.000) 0.104 5.086 ( 0.000 -0.321 0.000) 0.321 5.092 ( 0.000 1.440 0.000) 1.440 5.155 ( 0.000 -3.443 0.000) 3.443 5.328 ( 0.000 0.083 0.000) 0.083 5.330 ( 0.000 0.016 0.000) 0.016 5.366 ( 0.000 0.334 0.000) 0.334 5.369 ( 0.000 0.185 0.000) 0.185 5.397 ( 0.000 0.047 0.000) 0.047 5.399 ( 0.000 -0.047 0.000) 0.047 5.444 ( 0.000 0.048 0.000) 0.048 5.445 ( 0.000 -0.042 0.000) 0.042 5.459 ( 0.000 0.073 0.000) 0.073 5.473 ( 0.000 -1.133 0.000) 1.133 5.551 ( 0.000 1.284 0.000) 1.284 5.569 ( 0.000 -0.164 0.000) 0.164 5.671 ( 0.000 -0.192 0.000) 0.192 5.675 ( 0.000 -0.276 0.000) 0.276 5.706 ( 0.000 0.632 0.000) 0.632 5.716 ( 0.000 -0.260 0.000) 0.260 5.784 ( 0.000 0.108 0.000) 0.108 5.784 ( 0.000 0.252 0.000) 0.252 5.789 ( 0.000 -0.387 0.000) 0.387 5.795 ( 0.000 -0.599 0.000) 0.599 5.849 ( 0.000 1.558 0.000) 1.558 5.883 ( 0.000 -1.184 0.000) 1.184 5.945 ( 0.000 0.036 0.000) 0.036 5.949 ( 0.000 -0.291 0.000) 0.291 6.054 ( 0.000 0.382 0.000) 0.382 6.064 ( 0.000 -0.410 0.000) 0.410 6.224 ( 0.000 0.787 0.000) 0.787 6.243 ( 0.000 -0.713 0.000) 0.713 6.434 ( 0.000 1.764 0.000) 1.764 6.483 ( 0.000 -2.226 0.000) 2.226 6.684 ( 0.000 1.108 0.000) 1.108 6.707 ( 0.000 -0.743 0.000) 0.743 ======================= Grid point 6 (5/18) ======================= q-point: ( 0.20 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 12.571 12.367 0.000) 17.634 0.552 ( 9.986 13.051 0.000) 16.433 0.848 ( 1.277 -9.811 0.000) 9.894 0.849 ( 7.735 -11.133 0.000) 13.557 0.936 ( 21.387 13.853 0.000) 25.481 1.089 ( 8.988 1.168 0.000) 9.063 1.182 ( -6.582 3.148 0.000) 7.296 1.277 ( 0.778 -3.291 0.000) 3.382 1.314 ( -7.161 -0.500 0.000) 7.178 1.338 ( -3.817 0.059 0.000) 3.818 1.350 ( -0.552 -1.576 0.000) 1.670 1.376 ( 0.849 -1.316 0.000) 1.566 1.446 ( -1.625 3.128 0.000) 3.525 1.496 ( -2.431 -2.116 0.000) 3.223 1.513 ( -0.953 -0.556 0.000) 1.103 1.522 ( -0.581 -0.643 0.000) 0.867 1.530 ( -3.791 -2.896 0.000) 4.771 1.590 ( -0.261 -4.548 0.000) 4.556 1.632 ( -6.884 -0.565 0.000) 6.907 1.638 ( -8.556 -0.569 0.000) 8.575 1.725 ( 0.058 1.476 0.000) 1.477 1.745 ( -1.902 0.063 0.000) 1.903 1.807 ( 0.113 3.780 0.000) 3.782 1.818 ( 3.324 0.402 0.000) 3.349 1.864 ( -1.662 -1.679 0.000) 2.363 1.881 ( -1.568 1.365 0.000) 2.079 1.929 ( 5.786 -0.602 0.000) 5.817 1.960 ( 0.691 5.593 0.000) 5.635 1.981 ( 3.930 0.613 0.000) 3.978 2.013 ( 3.020 -1.491 0.000) 3.369 2.018 ( 0.928 -0.452 0.000) 1.032 2.075 ( 2.881 -0.493 0.000) 2.923 2.124 ( 3.322 -1.010 0.000) 3.472 2.132 ( -0.376 -3.686 0.000) 3.705 2.169 ( -0.313 4.394 0.000) 4.406 2.198 ( -2.569 3.688 0.000) 4.495 2.216 ( 1.195 3.905 0.000) 4.084 2.219 ( -2.495 -0.681 0.000) 2.587 2.242 ( 3.791 1.361 0.000) 4.028 2.294 ( 1.704 -2.465 0.000) 2.996 2.297 ( 2.370 0.251 0.000) 2.383 2.310 ( 3.728 -0.305 0.000) 3.740 2.317 ( 0.886 -1.948 0.000) 2.140 2.323 ( 2.914 -0.074 0.000) 2.915 2.376 ( 0.899 -2.868 0.000) 3.005 2.380 ( 1.277 -3.006 0.000) 3.265 2.383 ( 1.557 -3.149 0.000) 3.513 2.383 ( 0.804 -5.580 0.000) 5.638 2.479 ( 0.428 1.744 0.000) 1.796 2.497 ( 0.488 1.376 0.000) 1.460 2.512 ( 0.113 1.456 0.000) 1.461 2.521 ( 0.150 0.688 0.000) 0.704 2.563 ( 1.340 3.334 0.000) 3.593 2.591 ( -0.442 2.887 0.000) 2.921 2.618 ( -0.504 1.245 0.000) 1.343 2.630 ( -1.421 0.234 0.000) 1.440 2.646 ( -0.110 -0.946 0.000) 0.953 2.652 ( -1.373 1.200 0.000) 1.824 2.663 ( -2.376 0.323 0.000) 2.398 2.666 ( 0.757 0.349 0.000) 0.834 2.709 ( -0.164 -1.301 0.000) 1.312 2.720 ( -0.266 -1.558 0.000) 1.581 2.725 ( -2.787 -0.634 0.000) 2.859 2.760 ( -2.389 1.969 0.000) 3.096 2.769 ( -0.722 -4.966 0.000) 5.018 2.781 ( -1.120 0.422 0.000) 1.197 2.798 ( -0.914 1.680 0.000) 1.912 2.806 ( -3.317 -0.026 0.000) 3.318 2.861 ( -1.069 0.603 0.000) 1.228 2.866 ( -3.704 -2.611 0.000) 4.532 2.884 ( 2.239 -0.179 0.000) 2.246 2.905 ( -2.899 -1.155 0.000) 3.121 2.905 ( 0.113 -0.270 0.000) 0.292 2.937 ( -0.495 -2.216 0.000) 2.270 2.960 ( -1.404 0.508 0.000) 1.493 2.969 ( 0.339 -1.100 0.000) 1.151 2.992 ( 1.508 2.287 0.000) 2.740 3.017 ( -1.244 3.001 0.000) 3.249 3.034 ( 0.454 1.286 0.000) 1.364 3.041 ( -4.586 -0.535 0.000) 4.617 3.056 ( 1.269 3.622 0.000) 3.838 3.105 ( 0.936 1.846 0.000) 2.070 3.108 ( 1.661 -0.184 0.000) 1.671 3.136 ( -1.775 3.171 0.000) 3.634 3.179 ( 0.895 0.256 0.000) 0.931 3.188 ( -1.751 -2.270 0.000) 2.867 3.204 ( -3.067 2.145 0.000) 3.743 3.207 ( 1.263 -1.276 0.000) 1.795 3.222 ( -0.772 -2.820 0.000) 2.924 3.241 ( 0.734 -2.895 0.000) 2.987 3.247 ( -0.695 0.076 0.000) 0.699 3.262 ( -0.504 1.404 0.000) 1.492 3.270 ( -0.759 1.185 0.000) 1.408 3.273 ( 0.814 0.057 0.000) 0.816 3.359 ( 0.783 -0.023 0.000) 0.784 3.359 ( 0.636 0.082 0.000) 0.641 3.383 ( 1.373 2.980 0.000) 3.282 3.403 ( 0.148 -0.924 0.000) 0.936 3.439 ( -0.169 -2.223 0.000) 2.230 3.447 ( 2.395 2.699 0.000) 3.609 3.472 ( -0.068 -2.733 0.000) 2.734 3.508 ( 0.591 -1.734 0.000) 1.832 3.535 ( -3.344 -0.148 0.000) 3.347 3.540 ( -1.977 -0.218 0.000) 1.988 3.572 ( 1.262 -0.222 0.000) 1.281 3.634 ( -5.180 -2.318 0.000) 5.675 3.643 ( -0.968 1.814 0.000) 2.056 3.664 ( -1.805 -0.658 0.000) 1.921 3.694 ( -2.282 -0.070 0.000) 2.284 3.704 ( -4.450 -0.592 0.000) 4.490 3.741 ( -3.157 -0.859 0.000) 3.272 3.749 ( -2.715 -2.208 0.000) 3.500 3.868 ( -4.051 2.145 0.000) 4.584 3.891 ( -4.496 0.599 0.000) 4.536 3.922 ( -1.402 -0.413 0.000) 1.461 3.954 ( -4.439 -2.879 0.000) 5.291 3.996 ( 0.216 2.701 0.000) 2.710 4.062 ( -2.197 -2.835 0.000) 3.587 4.132 ( 4.152 0.099 0.000) 4.153 4.148 ( 1.271 -0.830 0.000) 1.518 4.175 ( 3.279 1.892 0.000) 3.786 4.202 ( 0.863 0.607 0.000) 1.055 4.274 ( 3.016 3.997 0.000) 5.007 4.341 ( 4.652 0.217 0.000) 4.657 4.398 ( -0.457 1.998 0.000) 2.050 4.402 ( 1.346 2.510 0.000) 2.848 4.427 ( 0.477 1.380 0.000) 1.460 4.470 ( 0.567 -1.795 0.000) 1.882 4.629 ( -0.703 0.183 0.000) 0.726 4.636 ( -0.997 -0.490 0.000) 1.111 4.816 ( 0.817 0.930 0.000) 1.238 4.834 ( 0.239 -0.479 0.000) 0.535 5.068 ( -0.205 0.101 0.000) 0.228 5.074 ( -0.407 -0.284 0.000) 0.496 5.183 ( 4.935 -1.546 0.000) 5.172 5.198 ( 3.354 -2.388 0.000) 4.117 5.343 ( -1.568 0.627 0.000) 1.689 5.346 ( 1.639 1.056 0.000) 1.949 5.354 ( -1.273 -0.270 0.000) 1.301 5.370 ( 2.302 -0.940 0.000) 2.487 5.400 ( 0.177 0.587 0.000) 0.613 5.408 ( 0.604 -0.086 0.000) 0.610 5.441 ( -0.034 -0.008 0.000) 0.034 5.444 ( -0.033 -0.188 0.000) 0.191 5.462 ( 0.248 0.092 0.000) 0.264 5.470 ( -0.205 -0.681 0.000) 0.711 5.511 ( -1.889 2.794 0.000) 3.373 5.550 ( -1.577 -0.740 0.000) 1.742 5.668 ( -0.286 -0.074 0.000) 0.295 5.670 ( -0.317 0.166 0.000) 0.358 5.707 ( -0.090 0.149 0.000) 0.174 5.707 ( -0.599 -0.260 0.000) 0.653 5.774 ( -0.315 -0.034 0.000) 0.317 5.778 ( -0.846 -0.337 0.000) 0.910 5.789 ( 0.050 0.242 0.000) 0.247 5.793 ( -0.029 -0.111 0.000) 0.115 5.884 ( 1.200 0.444 0.000) 1.279 5.897 ( 0.558 -0.668 0.000) 0.870 6.020 ( 5.592 1.528 0.000) 5.797 6.050 ( 1.017 0.263 0.000) 1.051 6.051 ( -1.201 -0.323 0.000) 1.244 6.126 ( 11.355 -8.964 0.000) 14.467 6.234 ( 0.861 0.656 0.000) 1.083 6.249 ( 0.557 -0.606 0.000) 0.823 6.420 ( -1.386 1.625 0.000) 2.136 6.469 ( -1.463 -2.309 0.000) 2.734 6.674 ( -0.933 0.947 0.000) 1.329 6.683 ( -1.790 0.637 0.000) 1.900 ======================= Grid point 7 (6/18) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 13.135 4.413 0.000) 13.857 0.808 ( 14.106 5.291 0.000) 15.066 0.884 ( 4.826 -1.232 0.000) 4.981 0.978 ( 0.189 -3.187 0.000) 3.193 1.053 ( -0.751 -2.070 0.000) 2.202 1.059 ( -13.256 -0.303 0.000) 13.260 1.131 ( -11.075 3.750 0.000) 11.692 1.223 ( -5.147 -1.224 0.000) 5.290 1.304 ( 1.676 -1.382 0.000) 2.172 1.317 ( 8.218 1.816 0.000) 8.416 1.362 ( 2.195 1.169 0.000) 2.487 1.378 ( 2.116 -0.426 0.000) 2.158 1.453 ( 0.778 -1.061 0.000) 1.316 1.469 ( -1.017 -2.143 0.000) 2.372 1.481 ( 0.278 -1.670 0.000) 1.693 1.488 ( -0.061 -1.804 0.000) 1.805 1.523 ( -2.870 -2.216 0.000) 3.626 1.536 ( -3.898 -2.396 0.000) 4.576 1.643 ( 11.352 2.916 0.000) 11.720 1.650 ( 7.601 1.372 0.000) 7.724 1.734 ( 0.308 1.329 0.000) 1.365 1.743 ( 1.279 2.506 0.000) 2.813 1.793 ( -2.353 1.303 0.000) 2.689 1.806 ( -3.178 -0.207 0.000) 3.185 1.824 ( -2.022 0.867 0.000) 2.200 1.871 ( -1.386 -1.913 0.000) 2.363 1.971 ( 0.630 3.351 0.000) 3.409 1.986 ( -0.442 2.825 0.000) 2.859 1.990 ( -1.669 1.250 0.000) 2.085 2.010 ( -1.330 0.957 0.000) 1.638 2.079 ( 1.981 -0.023 0.000) 1.981 2.095 ( -1.259 2.992 0.000) 3.246 2.123 ( -0.416 -5.047 0.000) 5.065 2.124 ( -1.231 0.548 0.000) 1.347 2.152 ( -1.376 2.261 0.000) 2.646 2.160 ( -2.625 1.213 0.000) 2.892 2.220 ( 3.087 0.155 0.000) 3.091 2.246 ( -0.215 2.266 0.000) 2.276 2.282 ( 1.561 -1.896 0.000) 2.456 2.294 ( 0.782 -0.782 0.000) 1.106 2.349 ( 1.273 -2.477 0.000) 2.785 2.352 ( 0.262 -3.476 0.000) 3.486 2.369 ( 3.044 0.478 0.000) 3.081 2.378 ( 2.869 0.213 0.000) 2.877 2.395 ( 1.061 -0.569 0.000) 1.204 2.404 ( 2.011 -1.108 0.000) 2.296 2.426 ( 2.510 -0.730 0.000) 2.614 2.439 ( 3.349 -0.720 0.000) 3.425 2.483 ( -0.813 -0.131 0.000) 0.823 2.499 ( -1.465 -1.483 0.000) 2.085 2.527 ( 1.942 1.349 0.000) 2.365 2.528 ( 0.531 2.559 0.000) 2.614 2.562 ( -1.710 2.369 0.000) 2.922 2.573 ( 0.167 0.464 0.000) 0.493 2.591 ( -2.982 0.903 0.000) 3.116 2.611 ( -2.644 0.011 0.000) 2.644 2.622 ( 1.273 0.887 0.000) 1.551 2.635 ( -1.133 -0.356 0.000) 1.188 2.649 ( -0.102 0.179 0.000) 0.207 2.661 ( -1.634 -1.668 0.000) 2.335 2.683 ( 0.505 0.024 0.000) 0.506 2.699 ( -0.992 -1.767 0.000) 2.026 2.711 ( 0.214 -4.474 0.000) 4.479 2.726 ( 0.327 -0.125 0.000) 0.350 2.726 ( -2.351 -3.848 0.000) 4.509 2.745 ( -2.274 -3.543 0.000) 4.210 2.763 ( -1.763 -0.616 0.000) 1.868 2.775 ( -1.825 -1.534 0.000) 2.384 2.822 ( -1.348 1.003 0.000) 1.680 2.845 ( -2.748 -0.511 0.000) 2.795 2.861 ( 0.591 2.368 0.000) 2.440 2.871 ( 1.526 1.636 0.000) 2.237 2.900 ( -3.269 -0.337 0.000) 3.286 2.902 ( -1.304 0.230 0.000) 1.324 2.975 ( 0.763 1.118 0.000) 1.353 2.988 ( 1.861 1.189 0.000) 2.208 2.999 ( 0.618 1.090 0.000) 1.253 3.019 ( 1.187 2.079 0.000) 2.394 3.042 ( -0.603 1.037 0.000) 1.200 3.046 ( -0.992 5.180 0.000) 5.274 3.057 ( 3.381 0.597 0.000) 3.433 3.094 ( -1.033 1.905 0.000) 2.167 3.120 ( -0.416 0.768 0.000) 0.873 3.143 ( -2.862 -1.434 0.000) 3.202 3.151 ( 1.439 0.281 0.000) 1.466 3.158 ( -0.548 1.188 0.000) 1.308 3.175 ( 0.700 -0.868 0.000) 1.115 3.202 ( -1.673 -1.756 0.000) 2.426 3.231 ( -0.180 -0.641 0.000) 0.666 3.232 ( -1.176 -0.656 0.000) 1.346 3.253 ( 1.676 -0.012 0.000) 1.676 3.264 ( 0.363 0.132 0.000) 0.386 3.294 ( 1.335 0.935 0.000) 1.630 3.302 ( 0.980 -0.538 0.000) 1.118 3.349 ( 1.132 1.450 0.000) 1.839 3.385 ( 1.680 -0.732 0.000) 1.833 3.393 ( -1.535 1.112 0.000) 1.895 3.425 ( 0.837 -2.791 0.000) 2.914 3.425 ( 1.358 -2.030 0.000) 2.442 3.441 ( -2.953 -2.865 0.000) 4.114 3.482 ( -3.139 -1.362 0.000) 3.421 3.482 ( -1.870 -0.485 0.000) 1.932 3.498 ( 0.460 -0.875 0.000) 0.988 3.503 ( -0.506 -0.271 0.000) 0.574 3.578 ( 0.317 1.887 0.000) 1.914 3.600 ( 0.227 1.959 0.000) 1.972 3.632 ( -0.951 0.219 0.000) 0.976 3.641 ( -2.012 -0.307 0.000) 2.036 3.645 ( 1.435 -2.407 0.000) 2.803 3.659 ( -0.931 -1.451 0.000) 1.724 3.685 ( -2.141 -1.177 0.000) 2.443 3.700 ( -2.455 -2.819 0.000) 3.738 3.811 ( -1.618 1.784 0.000) 2.408 3.818 ( -2.465 0.771 0.000) 2.583 3.906 ( -0.863 -1.172 0.000) 1.456 3.908 ( -0.486 -0.928 0.000) 1.047 3.976 ( -0.803 1.701 0.000) 1.881 3.998 ( -2.963 -0.078 0.000) 2.964 4.179 ( 1.422 0.420 0.000) 1.483 4.186 ( 0.964 -0.399 0.000) 1.043 4.231 ( 2.105 1.701 0.000) 2.706 4.236 ( 1.620 1.310 0.000) 2.083 4.321 ( 1.847 4.531 0.000) 4.893 4.350 ( -1.595 5.226 0.000) 5.464 4.419 ( 0.938 -2.667 0.000) 2.827 4.421 ( 0.546 0.262 0.000) 0.605 4.454 ( 2.084 0.727 0.000) 2.208 4.477 ( -0.233 -1.629 0.000) 1.646 4.619 ( -0.254 -0.173 0.000) 0.307 4.622 ( -0.548 -0.445 0.000) 0.706 4.832 ( 0.688 0.478 0.000) 0.838 4.838 ( 0.064 0.038 0.000) 0.074 5.067 ( 0.017 -0.096 0.000) 0.097 5.069 ( -0.171 -0.233 0.000) 0.289 5.253 ( 2.238 -1.675 0.000) 2.796 5.257 ( 2.607 -2.157 0.000) 3.384 5.312 ( -1.156 0.068 0.000) 1.158 5.325 ( -1.671 -0.861 0.000) 1.880 5.380 ( 1.524 1.699 0.000) 2.282 5.398 ( -0.226 1.501 0.000) 1.518 5.401 ( 0.794 -0.101 0.000) 0.800 5.413 ( -0.223 -0.061 0.000) 0.232 5.442 ( -0.038 -0.203 0.000) 0.206 5.443 ( -0.110 -0.215 0.000) 0.241 5.469 ( 0.142 0.203 0.000) 0.248 5.471 ( 0.327 0.161 0.000) 0.365 5.496 ( 0.479 1.021 0.000) 1.127 5.520 ( -1.608 -0.752 0.000) 1.775 5.664 ( -0.096 0.242 0.000) 0.261 5.665 ( -0.181 0.367 0.000) 0.410 5.694 ( -0.472 -0.536 0.000) 0.714 5.697 ( -0.698 -0.535 0.000) 0.879 5.775 ( 0.207 -0.123 0.000) 0.241 5.776 ( 0.122 -0.231 0.000) 0.261 5.791 ( 0.269 0.344 0.000) 0.437 5.794 ( 0.086 0.172 0.000) 0.192 5.895 ( 0.171 -0.009 0.000) 0.171 5.898 ( -0.244 -0.295 0.000) 0.382 6.026 ( -0.468 0.244 0.000) 0.527 6.029 ( -0.820 0.004 0.000) 0.820 6.175 ( 6.942 1.691 0.000) 7.145 6.243 ( 0.514 -2.708 0.000) 2.756 6.254 ( 1.213 -0.728 0.000) 1.414 6.257 ( 0.171 -0.211 0.000) 0.271 6.399 ( 0.084 -0.692 0.000) 0.697 6.431 ( -2.436 -2.665 0.000) 3.610 6.658 ( -0.601 0.828 0.000) 1.023 6.658 ( -0.717 0.988 0.000) 1.220 ======================= Grid point 15 (7/18) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.291 ( 0.000 0.000 16.115) 16.115 0.342 ( 0.000 0.000 18.160) 18.160 0.540 ( 0.000 0.000 28.523) 28.523 0.805 ( 0.000 0.000 -11.519) 11.519 0.982 ( 0.000 0.000 -0.967) 0.967 1.007 ( 0.000 0.000 -2.156) 2.156 1.146 ( 0.000 0.000 -7.149) 7.149 1.242 ( 0.000 0.000 -2.303) 2.303 1.262 ( 0.000 0.000 -5.527) 5.527 1.346 ( 0.000 0.000 -4.327) 4.327 1.358 ( 0.000 0.000 -3.896) 3.896 1.415 ( 0.000 0.000 3.618) 3.618 1.480 ( 0.000 0.000 -2.356) 2.356 1.538 ( 0.000 0.000 5.464) 5.464 1.574 ( 0.000 0.000 1.972) 1.972 1.593 ( 0.000 0.000 0.818) 0.818 1.598 ( 0.000 0.000 -5.489) 5.489 1.662 ( 0.000 0.000 -1.605) 1.605 1.675 ( 0.000 0.000 -0.264) 0.264 1.698 ( 0.000 0.000 1.465) 1.465 1.779 ( 0.000 0.000 0.811) 0.811 1.792 ( 0.000 0.000 1.703) 1.703 1.806 ( 0.000 0.000 1.610) 1.610 1.814 ( 0.000 0.000 0.704) 0.704 1.815 ( 0.000 0.000 1.846) 1.846 1.841 ( 0.000 0.000 1.373) 1.373 1.857 ( 0.000 0.000 -1.276) 1.276 1.914 ( 0.000 0.000 -1.568) 1.568 1.955 ( 0.000 0.000 -2.020) 2.020 1.958 ( 0.000 0.000 4.364) 4.364 1.997 ( 0.000 0.000 -0.287) 0.287 2.060 ( 0.000 0.000 0.784) 0.784 2.117 ( 0.000 0.000 -2.575) 2.575 2.144 ( 0.000 0.000 -0.212) 0.212 2.154 ( 0.000 0.000 3.236) 3.236 2.161 ( 0.000 0.000 -6.840) 6.840 2.175 ( 0.000 0.000 0.813) 0.813 2.176 ( 0.000 0.000 -2.178) 2.178 2.243 ( 0.000 0.000 2.148) 2.148 2.249 ( 0.000 0.000 3.638) 3.638 2.272 ( 0.000 0.000 -0.377) 0.377 2.277 ( 0.000 0.000 0.263) 0.263 2.330 ( 0.000 0.000 0.207) 0.207 2.374 ( 0.000 0.000 -1.108) 1.108 2.388 ( 0.000 0.000 1.502) 1.502 2.418 ( 0.000 0.000 0.709) 0.709 2.434 ( 0.000 0.000 1.501) 1.501 2.457 ( 0.000 0.000 -2.576) 2.576 2.463 ( 0.000 0.000 -3.740) 3.740 2.499 ( 0.000 0.000 3.538) 3.538 2.519 ( 0.000 0.000 3.070) 3.070 2.526 ( 0.000 0.000 1.155) 1.155 2.526 ( 0.000 0.000 1.822) 1.822 2.540 ( 0.000 0.000 -0.993) 0.993 2.579 ( 0.000 0.000 -0.748) 0.748 2.602 ( 0.000 0.000 0.547) 0.547 2.633 ( 0.000 0.000 -3.293) 3.293 2.650 ( 0.000 0.000 -0.064) 0.064 2.650 ( 0.000 0.000 2.371) 2.371 2.696 ( 0.000 0.000 2.501) 2.501 2.700 ( 0.000 0.000 -1.767) 1.767 2.717 ( 0.000 0.000 0.011) 0.011 2.773 ( 0.000 0.000 2.737) 2.737 2.784 ( 0.000 0.000 -2.354) 2.354 2.792 ( 0.000 0.000 1.721) 1.721 2.823 ( 0.000 0.000 1.434) 1.434 2.830 ( 0.000 0.000 1.483) 1.483 2.832 ( 0.000 0.000 0.707) 0.707 2.844 ( 0.000 0.000 -0.324) 0.324 2.865 ( 0.000 0.000 -1.616) 1.616 2.888 ( 0.000 0.000 2.446) 2.446 2.900 ( 0.000 0.000 -0.955) 0.955 2.906 ( 0.000 0.000 -3.220) 3.220 2.911 ( 0.000 0.000 -1.919) 1.919 2.966 ( 0.000 0.000 -1.524) 1.524 2.970 ( 0.000 0.000 -2.637) 2.637 2.987 ( 0.000 0.000 -0.093) 0.093 2.996 ( 0.000 0.000 0.551) 0.551 3.003 ( 0.000 0.000 -0.375) 0.375 3.028 ( 0.000 0.000 -2.383) 2.383 3.047 ( 0.000 0.000 2.784) 2.784 3.073 ( 0.000 0.000 -1.234) 1.234 3.110 ( 0.000 0.000 -0.033) 0.033 3.150 ( 0.000 0.000 -0.797) 0.797 3.150 ( 0.000 0.000 1.594) 1.594 3.176 ( 0.000 0.000 0.924) 0.924 3.203 ( 0.000 0.000 1.117) 1.117 3.209 ( 0.000 0.000 0.304) 0.304 3.214 ( 0.000 0.000 -3.823) 3.823 3.241 ( 0.000 0.000 -5.415) 5.415 3.245 ( 0.000 0.000 -0.419) 0.419 3.267 ( 0.000 0.000 -1.407) 1.407 3.306 ( 0.000 0.000 0.117) 0.117 3.348 ( 0.000 0.000 -0.852) 0.852 3.351 ( 0.000 0.000 1.642) 1.642 3.360 ( 0.000 0.000 3.154) 3.154 3.386 ( 0.000 0.000 -0.225) 0.225 3.405 ( 0.000 0.000 -0.886) 0.886 3.436 ( 0.000 0.000 0.405) 0.405 3.461 ( 0.000 0.000 0.929) 0.929 3.493 ( 0.000 0.000 -0.570) 0.570 3.517 ( 0.000 0.000 -0.992) 0.992 3.532 ( 0.000 0.000 -1.640) 1.640 3.570 ( 0.000 0.000 3.213) 3.213 3.591 ( 0.000 0.000 1.663) 1.663 3.673 ( 0.000 0.000 0.215) 0.215 3.688 ( 0.000 0.000 -0.616) 0.616 3.720 ( 0.000 0.000 2.663) 2.663 3.723 ( 0.000 0.000 -0.475) 0.475 3.773 ( 0.000 0.000 1.856) 1.856 3.801 ( 0.000 0.000 1.010) 1.010 3.843 ( 0.000 0.000 1.755) 1.755 3.900 ( 0.000 0.000 0.441) 0.441 3.955 ( 0.000 0.000 1.189) 1.189 3.960 ( 0.000 0.000 0.766) 0.766 4.059 ( 0.000 0.000 -2.168) 2.168 4.060 ( 0.000 0.000 -0.173) 0.173 4.085 ( 0.000 0.000 0.271) 0.271 4.100 ( 0.000 0.000 -0.829) 0.829 4.119 ( 0.000 0.000 -3.285) 3.285 4.165 ( 0.000 0.000 -2.661) 2.661 4.170 ( 0.000 0.000 0.772) 0.772 4.176 ( 0.000 0.000 -0.373) 0.373 4.201 ( 0.000 0.000 0.134) 0.134 4.287 ( 0.000 0.000 0.100) 0.100 4.375 ( 0.000 0.000 2.851) 2.851 4.413 ( 0.000 0.000 -0.460) 0.460 4.487 ( 0.000 0.000 -0.881) 0.881 4.623 ( 0.000 0.000 -0.541) 0.541 4.657 ( 0.000 0.000 0.511) 0.511 4.797 ( 0.000 0.000 0.493) 0.493 4.841 ( 0.000 0.000 -0.178) 0.178 5.063 ( 0.000 0.000 -0.442) 0.442 5.077 ( 0.000 0.000 -0.436) 0.436 5.085 ( 0.000 0.000 0.288) 0.288 5.204 ( 0.000 0.000 0.100) 0.100 5.322 ( 0.000 0.000 -0.439) 0.439 5.329 ( 0.000 0.000 -0.083) 0.083 5.343 ( 0.000 0.000 -1.532) 1.532 5.353 ( 0.000 0.000 -0.819) 0.819 5.389 ( 0.000 0.000 -0.694) 0.694 5.416 ( 0.000 0.000 -1.554) 1.554 5.426 ( 0.000 0.000 1.090) 1.090 5.446 ( 0.000 0.000 0.701) 0.701 5.472 ( 0.000 0.000 1.664) 1.664 5.489 ( 0.000 0.000 1.743) 1.743 5.559 ( 0.000 0.000 2.112) 2.112 5.563 ( 0.000 0.000 -0.326) 0.326 5.666 ( 0.000 0.000 0.059) 0.059 5.682 ( 0.000 0.000 0.240) 0.240 5.706 ( 0.000 0.000 0.170) 0.170 5.712 ( 0.000 0.000 -0.765) 0.765 5.787 ( 0.000 0.000 0.338) 0.338 5.789 ( 0.000 0.000 0.717) 0.717 5.799 ( 0.000 0.000 0.115) 0.115 5.825 ( 0.000 0.000 -0.080) 0.080 5.836 ( 0.000 0.000 -0.404) 0.404 5.896 ( 0.000 0.000 -0.084) 0.084 5.945 ( 0.000 0.000 -0.050) 0.050 5.950 ( 0.000 0.000 -0.318) 0.318 6.075 ( 0.000 0.000 0.554) 0.554 6.136 ( 0.000 0.000 -0.574) 0.574 6.214 ( 0.000 0.000 -0.053) 0.053 6.251 ( 0.000 0.000 -0.103) 0.103 6.413 ( 0.000 0.000 -0.032) 0.032 6.502 ( 0.000 0.000 -1.237) 1.237 6.626 ( 0.000 0.000 -0.259) 0.259 6.664 ( 0.000 0.000 -0.344) 0.344 ======================= Grid point 16 (8/18) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 14.712 0.000 9.802) 17.679 0.498 ( 13.200 0.000 12.466) 18.156 0.822 ( 1.836 0.000 -8.239) 8.441 0.857 ( 26.455 0.000 15.492) 30.657 1.031 ( 3.971 0.000 -2.632) 4.765 1.117 ( 11.265 0.000 0.341) 11.270 1.151 ( -3.970 0.000 1.944) 4.420 1.192 ( -0.150 0.000 -8.222) 8.224 1.280 ( 0.179 0.000 -4.080) 4.084 1.349 ( -5.382 0.000 0.672) 5.424 1.381 ( -0.424 0.000 -1.908) 1.955 1.404 ( 3.291 0.000 -0.730) 3.371 1.410 ( -7.222 0.000 3.959) 8.236 1.426 ( -5.910 0.000 -4.519) 7.440 1.541 ( -2.972 0.000 -0.506) 3.015 1.566 ( -2.913 0.000 -5.035) 5.817 1.578 ( -4.850 0.000 -1.470) 5.068 1.588 ( -2.322 0.000 0.546) 2.385 1.618 ( -7.807 0.000 0.440) 7.819 1.681 ( -2.551 0.000 0.343) 2.574 1.703 ( -5.597 0.000 -0.087) 5.597 1.711 ( 0.167 0.000 1.610) 1.619 1.772 ( 1.257 0.000 1.168) 1.716 1.848 ( 3.215 0.000 -1.883) 3.726 1.858 ( 0.441 0.000 0.484) 0.654 1.873 ( 0.287 0.000 1.011) 1.051 1.884 ( 2.527 0.000 1.071) 2.745 1.945 ( -0.930 0.000 -0.480) 1.046 1.983 ( 0.609 0.000 2.096) 2.183 2.034 ( 3.951 0.000 -2.410) 4.628 2.035 ( -1.233 0.000 0.892) 1.522 2.049 ( 2.971 0.000 1.032) 3.145 2.086 ( -1.488 0.000 -0.368) 1.533 2.126 ( 1.995 0.000 -1.832) 2.709 2.170 ( -0.586 0.000 -2.195) 2.272 2.177 ( 1.466 0.000 0.008) 1.466 2.189 ( 2.027 0.000 0.172) 2.034 2.227 ( 5.741 0.000 -1.342) 5.896 2.244 ( -0.577 0.000 2.642) 2.704 2.287 ( 2.395 0.000 -0.130) 2.399 2.304 ( 3.317 0.000 0.027) 3.317 2.312 ( 2.526 0.000 -1.097) 2.754 2.363 ( -1.576 0.000 0.477) 1.647 2.364 ( 2.599 0.000 1.062) 2.807 2.379 ( -0.353 0.000 0.839) 0.911 2.401 ( -0.626 0.000 -1.830) 1.934 2.438 ( -0.121 0.000 0.493) 0.508 2.453 ( -1.428 0.000 0.172) 1.438 2.484 ( -0.568 0.000 -1.277) 1.398 2.488 ( 1.045 0.000 2.613) 2.814 2.513 ( 1.815 0.000 0.345) 1.848 2.536 ( 1.212 0.000 1.953) 2.299 2.537 ( 2.671 0.000 3.857) 4.692 2.554 ( 1.300 0.000 1.245) 1.800 2.575 ( -1.281 0.000 -3.395) 3.629 2.605 ( -0.373 0.000 1.167) 1.226 2.647 ( 0.830 0.000 -1.326) 1.565 2.666 ( -2.413 0.000 0.926) 2.585 2.677 ( 3.471 0.000 0.305) 3.485 2.685 ( -1.073 0.000 1.256) 1.651 2.698 ( 3.057 0.000 2.773) 4.128 2.720 ( -0.173 0.000 -2.633) 2.639 2.737 ( -1.299 0.000 0.195) 1.314 2.747 ( -0.517 0.000 2.256) 2.314 2.753 ( -4.463 0.000 0.119) 4.465 2.812 ( -2.305 0.000 -0.661) 2.397 2.821 ( 0.361 0.000 1.733) 1.770 2.843 ( -3.608 0.000 0.877) 3.713 2.846 ( -3.339 0.000 -0.434) 3.367 2.875 ( -0.664 0.000 -1.175) 1.349 2.890 ( 1.177 0.000 -0.557) 1.303 2.903 ( 2.582 0.000 -0.701) 2.675 2.915 ( -0.682 0.000 -1.861) 1.982 2.928 ( 1.810 0.000 0.114) 1.813 2.933 ( -0.293 0.000 -1.664) 1.690 2.962 ( -2.745 0.000 0.786) 2.855 2.975 ( -0.633 0.000 -0.010) 0.633 2.976 ( -1.224 0.000 -1.337) 1.813 2.996 ( 0.697 0.000 -1.879) 2.004 3.018 ( -2.003 0.000 1.263) 2.368 3.042 ( -0.248 0.000 1.767) 1.784 3.064 ( 0.458 0.000 -1.474) 1.544 3.071 ( -1.349 0.000 0.054) 1.350 3.162 ( -1.800 0.000 0.173) 1.809 3.172 ( -2.263 0.000 1.461) 2.694 3.192 ( 2.838 0.000 -0.993) 3.006 3.196 ( -3.691 0.000 -1.382) 3.941 3.204 ( -0.073 0.000 -0.157) 0.173 3.205 ( 1.457 0.000 0.159) 1.466 3.223 ( 1.001 0.000 -1.345) 1.677 3.263 ( 0.033 0.000 -1.404) 1.405 3.268 ( 2.687 0.000 -2.412) 3.611 3.281 ( -2.243 0.000 1.457) 2.675 3.321 ( -1.374 0.000 1.838) 2.295 3.328 ( -1.511 0.000 0.006) 1.511 3.356 ( -0.792 0.000 2.101) 2.245 3.383 ( 2.911 0.000 0.630) 2.978 3.411 ( -0.119 0.000 -0.615) 0.627 3.446 ( 2.207 0.000 -1.151) 2.489 3.457 ( -0.393 0.000 1.090) 1.159 3.488 ( -1.084 0.000 -1.041) 1.503 3.507 ( -0.580 0.000 -0.635) 0.860 3.550 ( 0.942 0.000 -1.156) 1.491 3.567 ( -2.488 0.000 0.920) 2.653 3.595 ( -1.158 0.000 1.838) 2.172 3.633 ( -0.856 0.000 1.693) 1.897 3.645 ( -2.139 0.000 0.420) 2.180 3.682 ( -1.432 0.000 0.867) 1.674 3.721 ( -4.369 0.000 1.283) 4.554 3.738 ( -2.524 0.000 0.609) 2.596 3.776 ( -2.049 0.000 0.094) 2.051 3.801 ( -2.915 0.000 -0.545) 2.965 3.834 ( -4.720 0.000 1.310) 4.898 3.863 ( -5.990 0.000 0.402) 6.003 3.954 ( -2.916 0.000 1.025) 3.090 3.960 ( -1.072 0.000 0.240) 1.099 4.043 ( -3.188 0.000 0.829) 3.294 4.062 ( -6.850 0.000 1.044) 6.929 4.136 ( 4.109 0.000 -0.357) 4.125 4.151 ( 4.178 0.000 0.266) 4.187 4.153 ( 1.713 0.000 -0.781) 1.882 4.191 ( 2.422 0.000 -0.436) 2.461 4.221 ( 3.094 0.000 0.055) 3.095 4.275 ( -1.413 0.000 0.496) 1.497 4.319 ( 6.185 0.000 -2.112) 6.535 4.395 ( 1.215 0.000 0.983) 1.563 4.427 ( 1.491 0.000 -0.311) 1.523 4.487 ( 0.775 0.000 -0.425) 0.884 4.621 ( -0.248 0.000 -0.499) 0.558 4.648 ( -0.892 0.000 0.303) 0.942 4.807 ( 1.005 0.000 0.426) 1.092 4.839 ( -0.082 0.000 -0.017) 0.084 5.065 ( 0.170 0.000 -0.292) 0.338 5.076 ( -0.087 0.000 -0.252) 0.267 5.189 ( 6.195 0.000 -2.774) 6.788 5.242 ( 3.129 0.000 -0.213) 3.136 5.322 ( 0.023 0.000 -0.416) 0.417 5.329 ( 0.001 0.000 -0.091) 0.091 5.343 ( -0.415 0.000 -0.715) 0.826 5.358 ( 0.453 0.000 -0.922) 1.027 5.388 ( 0.240 0.000 -0.758) 0.795 5.407 ( -0.669 0.000 -1.283) 1.447 5.447 ( -0.019 0.000 0.516) 0.517 5.447 ( 1.996 0.000 0.899) 2.189 5.467 ( -0.702 0.000 1.065) 1.276 5.485 ( -0.231 0.000 1.657) 1.673 5.519 ( -2.392 0.000 2.548) 3.495 5.553 ( -1.008 0.000 -0.208) 1.029 5.663 ( -0.269 0.000 0.082) 0.281 5.675 ( -0.603 0.000 0.286) 0.668 5.704 ( 0.198 0.000 0.229) 0.303 5.711 ( -0.080 0.000 -0.561) 0.566 5.779 ( 0.042 0.000 0.315) 0.318 5.787 ( 0.024 0.000 0.300) 0.301 5.793 ( -1.493 0.000 0.658) 1.631 5.796 ( -0.346 0.000 0.172) 0.386 5.875 ( 1.612 0.000 -0.296) 1.639 5.906 ( 0.303 0.000 -0.074) 0.312 6.003 ( 4.955 0.000 -0.269) 4.963 6.046 ( 1.905 0.000 -0.103) 1.908 6.062 ( -1.044 0.000 0.708) 1.261 6.224 ( 1.036 0.000 -0.053) 1.038 6.234 ( 7.234 0.000 -9.237) 11.732 6.256 ( 0.414 0.000 -0.102) 0.426 6.395 ( -1.418 0.000 -0.476) 1.496 6.486 ( -1.543 0.000 -1.484) 2.141 6.625 ( -0.098 0.000 -0.311) 0.326 6.655 ( -0.927 0.000 -0.383) 1.003 ======================= Grid point 17 (9/18) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 17.117 0.000 5.063) 17.850 0.784 ( 16.627 0.000 5.484) 17.508 0.881 ( 4.823 0.000 -1.318) 5.000 1.008 ( -8.323 0.000 2.684) 8.745 1.086 ( -16.102 0.000 3.628) 16.506 1.088 ( -13.712 0.000 2.659) 13.967 1.137 ( 7.173 0.000 -0.019) 7.173 1.258 ( 0.134 0.000 1.968) 1.973 1.273 ( 5.018 0.000 -4.382) 6.662 1.318 ( 8.895 0.000 0.630) 8.917 1.348 ( -2.315 0.000 -0.269) 2.331 1.393 ( -3.756 0.000 -3.755) 5.311 1.433 ( 3.106 0.000 -2.639) 4.075 1.435 ( 6.103 0.000 -4.597) 7.641 1.485 ( -3.302 0.000 -3.137) 4.555 1.499 ( -0.288 0.000 -1.099) 1.136 1.534 ( -1.252 0.000 -5.344) 5.488 1.554 ( 8.435 0.000 1.447) 8.558 1.577 ( -5.902 0.000 -3.657) 6.943 1.612 ( 3.921 0.000 2.149) 4.471 1.711 ( 0.648 0.000 2.221) 2.314 1.725 ( 1.232 0.000 -0.430) 1.305 1.787 ( 0.861 0.000 1.164) 1.447 1.814 ( -2.048 0.000 0.892) 2.233 1.851 ( -5.131 0.000 1.225) 5.275 1.884 ( 1.389 0.000 -1.677) 2.177 1.908 ( -0.640 0.000 0.127) 0.652 1.924 ( 2.540 0.000 0.154) 2.544 1.969 ( -2.259 0.000 0.389) 2.292 1.978 ( -9.543 0.000 -1.924) 9.735 2.054 ( 2.654 0.000 2.025) 3.338 2.080 ( -0.176 0.000 -0.110) 0.208 2.082 ( 0.087 0.000 1.144) 1.147 2.122 ( -4.744 0.000 0.195) 4.748 2.174 ( 1.926 0.000 0.443) 1.977 2.196 ( -0.120 0.000 0.615) 0.627 2.226 ( 2.121 0.000 -0.239) 2.135 2.247 ( 0.585 0.000 -0.054) 0.587 2.312 ( 1.732 0.000 -1.329) 2.183 2.316 ( 1.176 0.000 -3.220) 3.428 2.326 ( 0.365 0.000 -1.510) 1.554 2.344 ( -0.717 0.000 -1.593) 1.746 2.384 ( 0.839 0.000 0.311) 0.895 2.388 ( 0.909 0.000 0.555) 1.065 2.404 ( 6.110 0.000 1.016) 6.194 2.424 ( 3.844 0.000 0.275) 3.854 2.424 ( -0.857 0.000 1.893) 2.078 2.439 ( -1.322 0.000 -0.950) 1.628 2.501 ( 1.473 0.000 -0.730) 1.644 2.518 ( -3.590 0.000 0.462) 3.620 2.533 ( -0.011 0.000 0.401) 0.401 2.542 ( 3.886 0.000 3.457) 5.201 2.556 ( -2.543 0.000 1.534) 2.970 2.559 ( 1.528 0.000 -2.516) 2.944 2.578 ( -0.409 0.000 3.494) 3.518 2.605 ( 1.238 0.000 0.649) 1.397 2.626 ( -1.290 0.000 0.723) 1.479 2.646 ( -3.102 0.000 1.121) 3.298 2.676 ( 0.403 0.000 -0.591) 0.716 2.685 ( -1.088 0.000 -2.062) 2.332 2.691 ( -0.773 0.000 -0.561) 0.955 2.708 ( 2.792 0.000 3.410) 4.407 2.724 ( -2.649 0.000 -0.898) 2.797 2.766 ( -1.325 0.000 0.886) 1.594 2.790 ( 2.647 0.000 2.211) 3.449 2.795 ( 2.017 0.000 1.418) 2.466 2.798 ( 3.267 0.000 2.086) 3.876 2.825 ( 0.626 0.000 0.495) 0.798 2.836 ( 2.897 0.000 -0.078) 2.898 2.845 ( -1.887 0.000 -2.107) 2.828 2.860 ( -1.785 0.000 -1.440) 2.293 2.884 ( -4.512 0.000 0.911) 4.603 2.887 ( -2.168 0.000 -0.880) 2.340 2.910 ( -0.826 0.000 2.306) 2.450 2.916 ( -4.116 0.000 -0.162) 4.119 2.929 ( -1.780 0.000 2.429) 3.011 2.978 ( 2.179 0.000 -2.661) 3.439 2.979 ( 0.075 0.000 0.374) 0.382 2.990 ( -1.662 0.000 1.745) 2.410 3.005 ( -0.063 0.000 -2.412) 2.413 3.036 ( 1.666 0.000 -1.674) 2.362 3.091 ( -2.310 0.000 -1.521) 2.766 3.100 ( 4.722 0.000 2.726) 5.452 3.118 ( -0.552 0.000 -0.405) 0.684 3.136 ( -0.995 0.000 -0.741) 1.240 3.168 ( 1.684 0.000 -0.122) 1.688 3.177 ( -3.083 0.000 1.599) 3.473 3.210 ( -1.332 0.000 0.480) 1.415 3.235 ( 1.816 0.000 -0.646) 1.928 3.244 ( 0.160 0.000 0.035) 0.163 3.259 ( 0.612 0.000 -1.369) 1.500 3.269 ( -0.641 0.000 0.890) 1.097 3.291 ( -0.276 0.000 -1.272) 1.301 3.304 ( -0.354 0.000 -1.325) 1.372 3.333 ( 2.262 0.000 0.963) 2.459 3.359 ( 2.080 0.000 -2.534) 3.279 3.408 ( -3.316 0.000 -0.415) 3.342 3.429 ( 0.742 0.000 0.205) 0.770 3.430 ( -0.724 0.000 -2.518) 2.620 3.454 ( -1.811 0.000 -0.976) 2.057 3.495 ( 1.106 0.000 0.192) 1.122 3.502 ( 0.763 0.000 0.095) 0.769 3.514 ( -2.852 0.000 0.718) 2.941 3.527 ( -1.286 0.000 -0.608) 1.423 3.570 ( 1.221 0.000 0.264) 1.249 3.613 ( -2.581 0.000 1.551) 3.012 3.629 ( 0.749 0.000 0.485) 0.892 3.656 ( -2.084 0.000 1.107) 2.360 3.683 ( 1.551 0.000 0.368) 1.594 3.713 ( 0.195 0.000 0.935) 0.956 3.728 ( -2.183 0.000 -1.720) 2.779 3.752 ( -2.402 0.000 -0.720) 2.507 3.757 ( -2.663 0.000 0.930) 2.821 3.768 ( -3.663 0.000 0.219) 3.669 3.937 ( 0.515 0.000 1.435) 1.524 3.951 ( 0.508 0.000 0.354) 0.619 3.969 ( -3.093 0.000 1.944) 3.653 3.983 ( -2.786 0.000 0.794) 2.897 4.187 ( 1.752 0.000 -0.101) 1.755 4.188 ( 2.232 0.000 1.039) 2.462 4.201 ( 0.458 0.000 0.264) 0.529 4.235 ( -2.570 0.000 0.930) 2.733 4.245 ( 2.827 0.000 -0.333) 2.847 4.265 ( 0.906 0.000 -0.272) 0.946 4.395 ( 2.109 0.000 -0.497) 2.167 4.411 ( 0.169 0.000 -0.337) 0.377 4.467 ( 2.329 0.000 -0.628) 2.412 4.494 ( -0.391 0.000 -0.802) 0.892 4.619 ( 0.173 0.000 -0.373) 0.411 4.629 ( -0.934 0.000 -0.095) 0.939 4.827 ( 0.924 0.000 0.273) 0.963 4.837 ( -0.205 0.000 0.167) 0.265 5.069 ( 0.249 0.000 -0.025) 0.250 5.073 ( -0.200 0.000 0.012) 0.200 5.288 ( 3.512 0.000 -0.910) 3.628 5.300 ( 3.501 0.000 -0.823) 3.597 5.324 ( 0.212 0.000 -0.316) 0.381 5.327 ( -1.287 0.000 -0.906) 1.574 5.328 ( -0.137 0.000 -0.182) 0.228 5.355 ( -1.423 0.000 0.041) 1.424 5.394 ( 0.379 0.000 -0.324) 0.499 5.399 ( -0.176 0.000 -0.927) 0.943 5.444 ( -0.123 0.000 0.159) 0.201 5.452 ( -0.895 0.000 0.418) 0.987 5.480 ( -0.259 0.000 0.824) 0.864 5.484 ( -0.970 0.000 1.361) 1.671 5.490 ( 2.306 0.000 0.460) 2.351 5.528 ( -1.697 0.000 0.044) 1.698 5.660 ( 0.000 0.000 0.206) 0.206 5.664 ( -0.464 0.000 0.322) 0.565 5.704 ( -0.065 0.000 0.059) 0.088 5.707 ( -0.383 0.000 0.072) 0.390 5.784 ( 0.378 0.000 0.542) 0.660 5.787 ( 0.372 0.000 0.358) 0.516 5.787 ( -0.030 0.000 0.264) 0.266 5.789 ( -0.276 0.000 0.245) 0.369 5.894 ( 0.558 0.000 -0.108) 0.568 5.903 ( -0.435 0.000 -0.014) 0.435 6.029 ( -0.312 0.000 0.654) 0.725 6.034 ( -0.989 0.000 0.542) 1.128 6.155 ( 7.432 0.000 -0.394) 7.442 6.246 ( 1.104 0.000 -0.045) 1.105 6.259 ( -0.211 0.000 -0.067) 0.222 6.267 ( -3.572 0.000 -2.205) 4.198 6.400 ( 2.320 0.000 -3.621) 4.301 6.448 ( -2.452 0.000 -2.424) 3.448 6.625 ( 0.251 0.000 -0.416) 0.485 6.636 ( -0.907 0.000 -0.445) 1.010 ======================= Grid point 20 (10/18) ======================= q-point: ( 0.00 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 0.000 12.343 4.848) 13.261 0.541 ( 0.000 13.698 9.939) 16.923 0.702 ( 0.000 -10.498 -5.836) 12.011 0.842 ( 0.000 -11.292 2.958) 11.673 0.865 ( 0.000 17.670 14.910) 23.120 1.020 ( 0.000 2.775 -0.059) 2.775 1.155 ( 0.000 1.055 -7.032) 7.111 1.273 ( 0.000 1.363 -6.246) 6.393 1.291 ( 0.000 2.096 -3.309) 3.917 1.293 ( 0.000 -5.280 -5.604) 7.699 1.322 ( 0.000 -2.534 -5.158) 5.746 1.361 ( 0.000 -4.613 3.865) 6.018 1.508 ( 0.000 0.793 -0.806) 1.131 1.529 ( 0.000 -1.095 2.792) 2.999 1.545 ( 0.000 0.061 -1.290) 1.292 1.547 ( 0.000 -0.190 1.776) 1.786 1.585 ( 0.000 -3.131 1.173) 3.344 1.611 ( 0.000 -2.457 0.952) 2.635 1.739 ( 0.000 2.643 -1.279) 2.936 1.768 ( 0.000 0.628 0.201) 0.660 1.780 ( 0.000 0.038 0.877) 0.878 1.792 ( 0.000 3.457 1.261) 3.679 1.798 ( 0.000 -0.150 1.414) 1.422 1.815 ( 0.000 0.240 1.369) 1.390 1.822 ( 0.000 0.727 1.431) 1.605 1.854 ( 0.000 -0.757 -0.787) 1.092 1.900 ( 0.000 0.125 -1.503) 1.508 1.920 ( 0.000 -2.234 1.719) 2.819 1.927 ( 0.000 -1.835 -1.579) 2.421 1.944 ( 0.000 -3.773 -0.044) 3.773 1.960 ( 0.000 6.600 0.124) 6.601 2.060 ( 0.000 -1.246 -0.696) 1.427 2.130 ( 0.000 2.384 -3.220) 4.007 2.134 ( 0.000 0.134 1.322) 1.328 2.150 ( 0.000 -1.048 1.351) 1.710 2.167 ( 0.000 0.301 -4.359) 4.369 2.193 ( 0.000 2.605 -0.931) 2.766 2.212 ( 0.000 3.833 0.033) 3.833 2.255 ( 0.000 0.278 -0.385) 0.475 2.277 ( 0.000 1.617 2.419) 2.910 2.282 ( 0.000 1.065 0.034) 1.066 2.286 ( 0.000 -1.137 0.406) 1.208 2.306 ( 0.000 -0.865 1.482) 1.716 2.330 ( 0.000 -2.806 1.842) 3.357 2.342 ( 0.000 -3.007 -0.910) 3.142 2.352 ( 0.000 -3.488 0.341) 3.504 2.394 ( 0.000 -5.373 1.603) 5.607 2.400 ( 0.000 -1.737 1.343) 2.196 2.503 ( 0.000 1.045 2.837) 3.024 2.505 ( 0.000 1.203 -0.811) 1.451 2.514 ( 0.000 1.460 1.079) 1.816 2.528 ( 0.000 1.334 0.815) 1.563 2.572 ( 0.000 0.202 -0.198) 0.283 2.580 ( 0.000 -0.499 -0.252) 0.559 2.600 ( 0.000 2.657 -0.666) 2.739 2.644 ( 0.000 1.735 0.735) 1.884 2.644 ( 0.000 3.944 -1.206) 4.125 2.652 ( 0.000 0.817 0.166) 0.834 2.681 ( 0.000 0.334 -0.923) 0.982 2.690 ( 0.000 -0.872 -0.024) 0.872 2.694 ( 0.000 -1.596 1.377) 2.108 2.721 ( 0.000 1.896 -0.739) 2.035 2.760 ( 0.000 -3.726 -3.760) 5.293 2.764 ( 0.000 -1.722 -0.145) 1.728 2.778 ( 0.000 -1.320 -0.214) 1.337 2.787 ( 0.000 -2.538 2.480) 3.548 2.788 ( 0.000 1.055 -0.259) 1.087 2.827 ( 0.000 -0.882 2.312) 2.475 2.868 ( 0.000 0.300 -2.070) 2.092 2.868 ( 0.000 1.138 -4.135) 4.289 2.880 ( 0.000 1.019 -1.693) 1.976 2.888 ( 0.000 0.374 -0.735) 0.825 2.946 ( 0.000 -2.228 -1.374) 2.618 2.951 ( 0.000 2.173 2.799) 3.543 2.961 ( 0.000 -2.027 -3.574) 4.109 2.978 ( 0.000 1.359 -1.653) 2.140 2.985 ( 0.000 1.072 0.627) 1.241 2.990 ( 0.000 0.166 -0.570) 0.594 3.002 ( 0.000 -2.125 3.792) 4.346 3.023 ( 0.000 -0.519 -2.579) 2.631 3.066 ( 0.000 3.503 1.235) 3.714 3.100 ( 0.000 3.084 -2.904) 4.236 3.121 ( 0.000 0.887 0.084) 0.891 3.151 ( 0.000 1.828 0.567) 1.914 3.180 ( 0.000 -0.758 0.088) 0.763 3.186 ( 0.000 0.512 1.251) 1.352 3.208 ( 0.000 -2.206 1.671) 2.768 3.213 ( 0.000 -0.109 -2.382) 2.384 3.230 ( 0.000 0.284 -0.818) 0.866 3.238 ( 0.000 -2.617 -0.947) 2.783 3.252 ( 0.000 -0.289 -0.976) 1.018 3.261 ( 0.000 2.694 -0.087) 2.696 3.280 ( 0.000 -1.667 -1.603) 2.313 3.307 ( 0.000 -1.163 0.106) 1.168 3.329 ( 0.000 1.368 2.324) 2.697 3.390 ( 0.000 0.261 -0.254) 0.364 3.393 ( 0.000 2.329 1.669) 2.865 3.402 ( 0.000 -0.539 0.315) 0.624 3.428 ( 0.000 -3.779 1.688) 4.139 3.453 ( 0.000 1.981 1.878) 2.730 3.486 ( 0.000 -3.635 0.605) 3.685 3.510 ( 0.000 -1.601 2.345) 2.839 3.520 ( 0.000 3.001 -2.709) 4.043 3.552 ( 0.000 2.605 -0.059) 2.605 3.582 ( 0.000 -1.284 -0.965) 1.606 3.647 ( 0.000 1.482 -0.865) 1.716 3.661 ( 0.000 -4.923 -0.807) 4.988 3.694 ( 0.000 -0.977 -1.178) 1.530 3.735 ( 0.000 1.111 1.641) 1.981 3.782 ( 0.000 -1.701 0.328) 1.733 3.807 ( 0.000 0.910 2.825) 2.968 3.824 ( 0.000 -0.878 2.727) 2.865 3.929 ( 0.000 1.611 -0.271) 1.633 3.968 ( 0.000 1.203 1.028) 1.582 3.970 ( 0.000 0.288 0.938) 0.981 3.992 ( 0.000 -2.026 1.574) 2.566 4.026 ( 0.000 -3.616 0.432) 3.642 4.032 ( 0.000 -2.831 1.250) 3.094 4.091 ( 0.000 0.584 -1.019) 1.174 4.105 ( 0.000 -0.437 -1.959) 2.007 4.144 ( 0.000 0.187 -0.432) 0.470 4.163 ( 0.000 -0.825 -1.075) 1.354 4.236 ( 0.000 3.941 -0.189) 3.946 4.276 ( 0.000 1.833 -1.117) 2.147 4.376 ( 0.000 4.661 -0.366) 4.675 4.415 ( 0.000 0.890 -1.334) 1.603 4.421 ( 0.000 1.363 1.416) 1.965 4.457 ( 0.000 -1.963 -0.792) 2.117 4.637 ( 0.000 0.703 -0.238) 0.742 4.652 ( 0.000 -0.579 0.047) 0.581 4.810 ( 0.000 1.007 0.250) 1.038 4.832 ( 0.000 -0.751 0.006) 0.751 5.071 ( 0.000 0.393 -0.776) 0.870 5.078 ( 0.000 -0.165 -0.638) 0.659 5.097 ( 0.000 1.527 0.467) 1.597 5.159 ( 0.000 -3.280 0.363) 3.300 5.324 ( 0.000 0.103 -0.352) 0.367 5.326 ( 0.000 -0.044 -0.356) 0.359 5.353 ( 0.000 0.344 -1.336) 1.380 5.355 ( 0.000 0.132 -0.992) 1.001 5.380 ( 0.000 -0.208 -1.029) 1.050 5.390 ( 0.000 -0.893 -1.155) 1.460 5.453 ( 0.000 0.512 0.923) 1.055 5.465 ( 0.000 1.530 0.779) 1.717 5.465 ( 0.000 -0.517 1.416) 1.508 5.504 ( 0.000 -1.560 1.964) 2.508 5.538 ( 0.000 1.716 -0.178) 1.725 5.568 ( 0.000 -0.469 0.374) 0.600 5.674 ( 0.000 -0.001 0.216) 0.216 5.679 ( 0.000 0.007 0.447) 0.447 5.707 ( 0.000 0.099 -0.688) 0.695 5.713 ( 0.000 0.081 0.236) 0.249 5.787 ( 0.000 0.061 0.276) 0.282 5.789 ( 0.000 0.230 0.473) 0.526 5.791 ( 0.000 -0.345 0.175) 0.387 5.807 ( 0.000 -1.382 0.535) 1.482 5.848 ( 0.000 1.541 -0.125) 1.546 5.881 ( 0.000 -1.206 -0.113) 1.211 5.944 ( 0.000 0.003 -0.067) 0.067 5.947 ( 0.000 -0.203 -0.205) 0.288 6.073 ( 0.000 0.010 0.912) 0.912 6.085 ( 0.000 -1.387 1.948) 2.391 6.224 ( 0.000 0.773 -0.072) 0.776 6.242 ( 0.000 -0.706 -0.097) 0.713 6.429 ( 0.000 1.537 -0.467) 1.606 6.473 ( 0.000 -2.052 -0.980) 2.274 6.672 ( 0.000 1.065 -1.667) 1.979 6.677 ( 0.000 0.647 -1.414) 1.555 ======================= Grid point 21 (11/18) ======================= q-point: ( 0.20 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 11.987 8.287 3.901) 15.086 0.672 ( 9.836 10.904 9.248) 17.354 0.750 ( 5.166 -7.034 -4.605) 9.868 0.944 ( 5.744 -10.402 4.851) 12.835 1.028 ( 15.812 9.272 7.295) 19.728 1.081 ( 9.291 3.270 0.007) 9.849 1.180 ( 0.577 2.585 -2.131) 3.399 1.236 ( -3.228 3.065 -3.913) 5.927 1.284 ( -0.608 -0.358 -3.964) 4.026 1.309 ( 0.708 -4.012 -4.841) 6.327 1.333 ( -3.472 -1.521 1.545) 4.094 1.365 ( 1.638 -2.893 -1.918) 3.839 1.428 ( -6.046 0.650 0.370) 6.092 1.458 ( -5.355 1.124 -1.108) 5.583 1.494 ( -0.492 -1.971 -1.379) 2.455 1.536 ( -2.254 -1.262 0.186) 2.590 1.559 ( -4.274 -1.032 -1.071) 4.525 1.586 ( -3.156 -2.424 1.628) 4.300 1.623 ( -8.201 1.128 -0.317) 8.285 1.648 ( -7.599 -1.336 0.852) 7.762 1.734 ( -0.414 0.804 0.005) 0.904 1.742 ( -1.392 0.419 0.152) 1.462 1.805 ( 1.198 2.552 -0.229) 2.828 1.830 ( 1.954 -1.371 0.890) 2.548 1.866 ( -1.943 -0.667 0.359) 2.085 1.893 ( -1.089 0.597 0.178) 1.254 1.912 ( 4.669 2.327 -0.745) 5.270 1.972 ( 1.694 2.433 -0.338) 2.984 1.985 ( 3.638 0.958 0.545) 3.801 2.003 ( 3.408 -1.245 0.050) 3.629 2.016 ( 1.832 -0.646 -0.097) 1.945 2.056 ( 1.788 -0.435 -1.218) 2.207 2.106 ( -0.400 -0.898 -1.896) 2.136 2.127 ( -0.102 -2.790 -0.144) 2.795 2.163 ( 2.010 2.415 -1.030) 3.307 2.172 ( -0.786 3.325 -0.520) 3.456 2.207 ( 1.121 0.260 -1.672) 2.030 2.238 ( 2.636 0.837 -0.853) 2.894 2.265 ( -0.971 2.029 1.562) 2.739 2.287 ( 2.366 0.036 0.505) 2.420 2.314 ( 2.222 0.608 0.246) 2.317 2.315 ( 2.103 0.607 0.957) 2.389 2.326 ( 0.418 -1.641 1.128) 2.034 2.339 ( 3.476 -2.279 1.768) 4.517 2.355 ( 1.077 -1.149 0.513) 1.656 2.377 ( 1.889 -3.363 0.186) 3.861 2.395 ( 0.713 -3.639 1.005) 3.842 2.415 ( 1.314 -1.757 0.898) 2.371 2.471 ( -0.891 -0.363 -0.922) 1.332 2.481 ( -1.160 -0.160 0.425) 1.246 2.530 ( 1.293 1.091 1.523) 2.277 2.557 ( -0.302 0.387 0.398) 0.633 2.566 ( 1.332 2.280 0.433) 2.676 2.581 ( -1.631 1.992 -1.039) 2.777 2.598 ( 0.890 1.692 0.448) 1.964 2.632 ( 0.257 1.335 1.902) 2.337 2.642 ( -1.001 -0.097 0.035) 1.006 2.662 ( -0.537 0.273 0.974) 1.145 2.670 ( 0.460 0.340 0.117) 0.584 2.689 ( -0.649 0.157 1.326) 1.484 2.707 ( 0.649 -1.086 -0.147) 1.274 2.712 ( -0.527 -0.926 -1.426) 1.780 2.741 ( -2.405 -0.279 -0.533) 2.479 2.753 ( -2.340 -0.713 0.932) 2.618 2.772 ( -2.120 0.154 0.119) 2.129 2.781 ( 0.927 0.630 -0.251) 1.148 2.800 ( -2.471 -1.404 -0.325) 2.861 2.808 ( -0.396 -0.606 1.250) 1.445 2.842 ( -2.036 -1.072 -1.584) 2.793 2.852 ( 0.683 -1.665 -1.569) 2.388 2.882 ( 0.232 -0.329 -0.803) 0.898 2.889 ( -1.604 0.640 -1.567) 2.332 2.915 ( -1.704 -1.402 -0.198) 2.215 2.925 ( -0.323 -1.576 0.632) 1.728 2.956 ( -0.117 1.336 -0.476) 1.423 2.967 ( -1.475 0.464 0.539) 1.637 2.991 ( 0.123 0.932 -1.396) 1.683 2.995 ( -0.033 0.868 -0.878) 1.235 3.023 ( 0.861 1.739 -0.728) 2.073 3.044 ( 0.337 1.457 -0.252) 1.517 3.065 ( 0.586 1.590 0.610) 1.801 3.082 ( -0.132 2.630 -0.337) 2.655 3.114 ( -0.306 1.789 -0.016) 1.815 3.139 ( 0.234 -1.374 -1.399) 1.975 3.171 ( -1.724 1.200 1.280) 2.460 3.187 ( -1.016 -1.707 -0.492) 2.046 3.196 ( -0.580 -1.006 -1.753) 2.102 3.211 ( -1.346 0.566 0.962) 1.749 3.216 ( -0.891 0.568 -0.795) 1.322 3.240 ( -0.941 -1.563 0.403) 1.869 3.245 ( 1.102 0.055 -0.087) 1.107 3.254 ( -0.219 -2.325 0.541) 2.397 3.279 ( -1.228 2.027 0.586) 2.441 3.314 ( 1.751 2.063 -0.242) 2.717 3.331 ( 1.504 0.285 0.425) 1.589 3.380 ( -0.755 -2.951 0.081) 3.047 3.398 ( -0.954 -0.048 1.063) 1.429 3.414 ( 1.271 2.738 1.340) 3.303 3.421 ( 0.199 -0.462 -1.379) 1.468 3.450 ( 0.532 0.656 0.699) 1.096 3.475 ( -0.946 -1.269 -0.335) 1.618 3.507 ( -1.481 -0.020 -0.774) 1.671 3.519 ( -1.307 -2.445 0.928) 2.924 3.544 ( -0.764 -0.984 -0.011) 1.246 3.574 ( -0.751 0.147 -0.300) 0.822 3.617 ( -1.017 -0.029 -0.465) 1.119 3.650 ( -2.994 -2.803 -0.512) 4.133 3.656 ( -2.214 -0.530 -0.408) 2.313 3.709 ( -2.159 -0.991 1.095) 2.616 3.725 ( -4.426 -1.830 0.804) 4.857 3.754 ( -3.819 1.144 1.595) 4.294 3.769 ( -3.969 -0.763 1.505) 4.313 3.866 ( -4.064 1.351 0.052) 4.283 3.893 ( -4.917 -0.120 0.259) 4.926 3.938 ( -2.733 0.516 1.243) 3.046 3.981 ( -2.931 -2.248 2.767) 4.615 3.998 ( -0.333 2.448 0.184) 2.477 4.061 ( -2.395 -2.565 -0.128) 3.512 4.130 ( 4.445 0.044 -0.128) 4.447 4.146 ( 2.709 -0.921 -0.128) 2.864 4.166 ( 3.166 1.512 -1.035) 3.658 4.186 ( 2.051 0.226 -1.112) 2.344 4.275 ( 2.894 4.142 -0.029) 5.054 4.340 ( 4.374 0.745 -0.134) 4.439 4.382 ( 0.777 3.351 -0.730) 3.517 4.416 ( 0.371 1.248 -0.691) 1.474 4.423 ( 0.231 0.794 0.746) 1.114 4.465 ( 0.870 -1.744 -0.390) 1.987 4.627 ( -0.785 0.445 -0.208) 0.926 4.639 ( -1.047 -0.606 0.197) 1.226 4.819 ( 0.798 0.837 0.249) 1.183 4.835 ( 0.281 -0.436 0.068) 0.523 5.066 ( -0.016 0.202 -0.177) 0.269 5.073 ( -0.180 -0.263 -0.152) 0.353 5.169 ( 4.966 -0.456 -1.068) 5.100 5.197 ( 3.153 -2.611 -0.116) 4.095 5.338 ( -0.944 0.530 -0.459) 1.176 5.341 ( 1.390 0.798 -0.510) 1.682 5.344 ( -0.442 0.006 -0.799) 0.913 5.357 ( 1.302 -0.400 -0.863) 1.612 5.385 ( 0.640 -0.120 -1.344) 1.493 5.391 ( 0.215 -0.530 -1.321) 1.439 5.450 ( -0.249 0.410 0.900) 1.020 5.457 ( -0.163 -0.045 1.151) 1.163 5.474 ( 0.333 0.557 0.919) 1.125 5.496 ( -0.737 -1.199 1.705) 2.211 5.517 ( -1.429 2.106 0.773) 2.660 5.551 ( -1.498 -0.599 0.310) 1.643 5.671 ( -0.275 0.186 0.249) 0.415 5.676 ( -0.272 0.137 0.525) 0.607 5.701 ( -0.429 -0.033 -0.406) 0.592 5.709 ( -0.288 -0.194 -0.058) 0.352 5.776 ( -0.283 -0.051 0.178) 0.338 5.781 ( -0.738 -0.436 0.201) 0.880 5.794 ( -0.056 0.187 0.459) 0.499 5.798 ( -0.183 -0.063 0.400) 0.445 5.880 ( 1.360 0.483 -0.294) 1.473 5.896 ( 0.620 -0.758 -0.162) 0.992 6.014 ( 5.914 1.130 -0.453) 6.038 6.044 ( 3.708 -0.545 -0.528) 3.785 6.060 ( -1.146 0.228 0.776) 1.403 6.110 ( 6.272 -5.435 -1.238) 8.391 6.233 ( 0.878 0.661 -0.065) 1.100 6.249 ( 0.578 -0.596 -0.083) 0.834 6.413 ( -1.610 1.534 -0.639) 2.314 6.457 ( -1.652 -2.077 -1.146) 2.891 6.661 ( -0.946 1.164 -1.510) 2.129 6.666 ( -0.973 0.574 -0.924) 1.460 ======================= Grid point 22 (12/18) ======================= q-point: ( 0.40 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 14.940 3.327 3.316) 15.661 0.867 ( 9.664 1.334 4.064) 10.568 0.882 ( 10.121 3.619 1.729) 10.887 1.019 ( -3.054 -2.098 3.810) 5.314 1.072 ( -3.343 -1.221 2.289) 4.232 1.095 ( -9.155 -1.457 3.301) 9.840 1.142 ( -11.958 3.571 1.226) 12.540 1.226 ( -2.324 -0.715 0.562) 2.495 1.278 ( 1.502 -0.597 -2.897) 3.317 1.311 ( 3.757 -0.403 -2.021) 4.285 1.353 ( 2.864 0.636 -0.281) 2.947 1.368 ( 2.576 -0.120 -1.376) 2.923 1.412 ( 3.168 -0.885 -4.245) 5.370 1.432 ( 1.263 -0.722 -2.786) 3.143 1.466 ( -1.704 -1.805 -2.714) 3.678 1.474 ( -3.230 -2.436 -2.794) 4.917 1.503 ( -3.223 -0.778 -0.617) 3.372 1.525 ( -6.337 -2.835 -1.089) 7.027 1.599 ( 9.433 2.582 -2.410) 10.072 1.636 ( 8.431 -0.004 -1.743) 8.609 1.739 ( 1.221 2.545 -0.016) 2.823 1.753 ( 0.397 2.858 1.848) 3.426 1.777 ( -3.940 -1.065 -1.204) 4.255 1.820 ( -1.736 -0.242 1.184) 2.115 1.841 ( -1.133 0.594 0.424) 1.348 1.877 ( -1.405 -1.912 0.280) 2.389 1.965 ( 1.197 3.721 -0.299) 3.920 1.979 ( -0.365 3.207 0.033) 3.228 1.995 ( -1.160 1.326 -0.010) 1.762 2.008 ( -1.890 2.178 -0.074) 2.884 2.070 ( 1.269 -0.191 -0.616) 1.424 2.080 ( -0.005 0.894 -0.751) 1.168 2.103 ( 0.825 -2.035 -0.085) 2.197 2.125 ( -1.030 -2.133 -0.245) 2.381 2.177 ( 1.233 1.624 -0.878) 2.220 2.191 ( -0.090 2.183 1.643) 2.733 2.206 ( 0.452 -0.371 -0.927) 1.096 2.231 ( -1.295 -0.114 0.986) 1.631 2.308 ( 1.435 -0.479 1.687) 2.267 2.310 ( 0.507 -0.145 -0.204) 0.565 2.327 ( 1.953 -0.154 -0.938) 2.172 2.346 ( 0.277 0.519 -1.684) 1.784 2.369 ( 2.405 -0.715 0.678) 2.599 2.385 ( 0.936 -0.052 -0.217) 0.963 2.391 ( 0.601 -1.728 1.989) 2.702 2.409 ( 1.550 -1.094 -0.122) 1.901 2.423 ( 1.641 -0.668 -0.472) 1.833 2.441 ( 2.336 -1.212 1.005) 2.817 2.486 ( 1.134 -1.132 -0.190) 1.613 2.489 ( 1.342 -1.501 -0.526) 2.081 2.538 ( -1.708 1.914 0.570) 2.628 2.547 ( -0.541 1.875 -0.209) 1.963 2.562 ( -0.911 0.915 2.084) 2.451 2.569 ( 1.250 0.409 -0.607) 1.448 2.596 ( 0.036 0.947 1.245) 1.564 2.613 ( -1.320 -0.246 0.904) 1.619 2.637 ( -0.451 0.670 1.855) 2.023 2.656 ( -3.839 -0.806 0.928) 4.031 2.669 ( -0.401 -0.284 -0.375) 0.618 2.675 ( -0.033 0.731 0.780) 1.069 2.689 ( 0.166 -1.007 1.818) 2.085 2.693 ( -0.552 -0.388 0.177) 0.698 2.708 ( 0.177 -3.407 -0.046) 3.412 2.726 ( -1.379 -2.110 0.106) 2.523 2.737 ( -0.544 -2.059 0.930) 2.324 2.756 ( -0.859 -0.527 0.421) 1.092 2.772 ( -1.182 -2.908 2.213) 3.840 2.783 ( -2.134 -1.691 1.057) 2.921 2.828 ( -0.267 1.615 0.499) 1.712 2.850 ( -1.172 -0.279 0.657) 1.372 2.866 ( 2.087 1.678 -0.477) 2.720 2.885 ( -0.395 0.348 1.412) 1.507 2.899 ( -1.368 0.446 0.541) 1.538 2.912 ( -1.896 -0.545 0.795) 2.127 2.958 ( 1.143 1.445 -1.641) 2.467 2.976 ( 2.523 -0.629 -1.467) 2.986 2.982 ( -1.153 2.363 -0.691) 2.719 2.999 ( 0.396 0.751 -1.875) 2.059 3.015 ( -0.311 2.699 -1.136) 2.945 3.041 ( -1.098 2.526 -1.055) 2.949 3.084 ( -0.215 1.474 -0.475) 1.564 3.100 ( -1.587 1.363 -0.078) 2.094 3.109 ( 2.128 -0.096 -0.424) 2.172 3.131 ( 1.981 0.632 -1.054) 2.331 3.153 ( -1.615 0.102 -0.400) 1.666 3.165 ( -1.096 -0.929 1.428) 2.026 3.176 ( 0.267 1.151 0.065) 1.184 3.203 ( 1.995 -1.126 0.181) 2.298 3.211 ( -2.500 -1.839 -0.058) 3.104 3.236 ( -0.958 -0.599 -0.459) 1.219 3.256 ( 2.730 -1.763 -0.646) 3.314 3.275 ( -0.034 0.644 0.677) 0.935 3.283 ( 1.253 0.859 -0.642) 1.650 3.307 ( -2.550 -0.344 1.182) 2.831 3.346 ( 1.110 2.667 -1.066) 3.079 3.367 ( 0.137 -0.424 -2.301) 2.344 3.386 ( -0.420 -0.454 -1.345) 1.481 3.396 ( -1.859 0.066 -1.348) 2.297 3.425 ( -1.414 -1.165 0.442) 1.885 3.446 ( -2.133 -1.872 -0.236) 2.847 3.477 ( 0.459 -2.956 0.995) 3.153 3.492 ( 0.588 0.600 -0.035) 0.840 3.496 ( 0.258 -0.096 -0.292) 0.401 3.509 ( -0.806 -2.203 1.194) 2.632 3.575 ( 0.261 0.767 -0.336) 0.877 3.597 ( -1.218 1.531 -0.373) 1.991 3.616 ( 0.304 -1.318 -0.326) 1.392 3.637 ( -0.617 -1.711 -0.525) 1.894 3.666 ( -1.333 -1.537 0.970) 2.254 3.674 ( -1.243 -1.665 1.105) 2.353 3.696 ( -1.846 0.062 1.006) 2.104 3.706 ( -2.490 -1.316 0.414) 2.847 3.811 ( -1.487 1.698 0.175) 2.264 3.820 ( -2.469 1.264 0.321) 2.792 3.911 ( -0.199 -0.751 0.722) 1.061 3.929 ( -2.141 -1.723 1.489) 3.126 3.984 ( -0.227 1.698 0.922) 1.946 4.005 ( -2.403 0.002 0.769) 2.523 4.183 ( 1.543 0.291 0.298) 1.598 4.190 ( 0.929 -0.394 0.384) 1.080 4.225 ( 2.287 1.233 -0.504) 2.647 4.230 ( 1.829 0.697 -0.466) 2.013 4.320 ( 1.692 4.546 -0.116) 4.852 4.346 ( -1.368 4.994 -0.453) 5.198 4.416 ( 0.933 -2.440 -0.360) 2.637 4.423 ( 0.066 -0.391 0.068) 0.402 4.452 ( 2.470 1.378 -0.080) 2.829 4.477 ( -0.096 -0.762 -0.005) 0.768 4.616 ( -0.225 -0.052 -0.223) 0.322 4.621 ( -0.713 -0.470 -0.079) 0.857 4.834 ( 0.658 0.444 0.194) 0.817 4.839 ( 0.076 0.029 0.142) 0.164 5.068 ( 0.143 -0.002 0.103) 0.176 5.071 ( -0.109 -0.184 0.135) 0.253 5.246 ( 2.707 -1.593 -0.643) 3.206 5.252 ( 2.333 -2.037 -0.489) 3.135 5.313 ( -1.009 -0.017 0.073) 1.012 5.324 ( -1.472 -0.800 -0.133) 1.681 5.368 ( 1.246 1.451 -1.195) 2.255 5.379 ( 0.333 0.755 -1.451) 1.670 5.397 ( 0.462 0.189 -0.429) 0.659 5.398 ( 0.469 -0.019 -0.807) 0.933 5.445 ( -0.199 0.122 0.404) 0.466 5.450 ( -0.630 -0.223 0.488) 0.827 5.482 ( 0.063 0.137 0.784) 0.798 5.484 ( -0.276 -0.001 1.046) 1.082 5.502 ( 0.266 0.981 0.528) 1.145 5.522 ( -1.476 -0.592 0.266) 1.612 5.667 ( 0.008 0.445 0.349) 0.566 5.671 ( -0.269 0.477 0.496) 0.739 5.693 ( -0.176 -0.588 -0.019) 0.614 5.699 ( -0.673 -0.668 0.089) 0.952 5.778 ( 0.227 -0.186 0.271) 0.399 5.779 ( 0.171 -0.244 0.249) 0.388 5.795 ( 0.189 0.310 0.369) 0.518 5.797 ( 0.057 0.186 0.302) 0.359 5.894 ( 0.253 0.002 -0.111) 0.277 5.898 ( -0.231 -0.346 -0.061) 0.421 6.033 ( -0.499 0.290 0.719) 0.922 6.036 ( -0.872 0.086 0.688) 1.114 6.165 ( 6.714 1.222 -0.929) 6.887 6.222 ( 2.043 -3.327 -2.167) 4.465 6.251 ( 0.937 0.262 -0.102) 0.978 6.257 ( 0.174 -0.213 -0.052) 0.280 6.383 ( -0.559 0.100 -1.426) 1.535 6.414 ( -2.772 -2.191 -1.653) 3.901 6.647 ( -0.429 0.912 -1.000) 1.420 6.649 ( -0.653 0.613 -0.821) 1.216 ======================= Grid point 30 (13/18) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 0.000 0.000 13.391) 13.391 0.641 ( 0.000 0.000 -3.499) 3.499 0.653 ( 0.000 0.000 15.005) 15.005 0.906 ( 0.000 0.000 -8.304) 8.304 0.923 ( 0.000 0.000 -14.016) 14.016 0.964 ( 0.000 0.000 1.289) 1.289 1.021 ( 0.000 0.000 18.145) 18.145 1.200 ( 0.000 0.000 -0.081) 0.081 1.216 ( 0.000 0.000 -1.596) 1.596 1.265 ( 0.000 0.000 -4.872) 4.872 1.290 ( 0.000 0.000 -0.860) 0.860 1.449 ( 0.000 0.000 -1.797) 1.797 1.471 ( 0.000 0.000 1.937) 1.937 1.506 ( 0.000 0.000 -3.341) 3.341 1.514 ( 0.000 0.000 -8.505) 8.505 1.610 ( 0.000 0.000 1.654) 1.654 1.614 ( 0.000 0.000 1.676) 1.676 1.637 ( 0.000 0.000 -0.811) 0.811 1.660 ( 0.000 0.000 -1.018) 1.018 1.739 ( 0.000 0.000 2.483) 2.483 1.786 ( 0.000 0.000 -0.245) 0.245 1.825 ( 0.000 0.000 0.427) 0.427 1.827 ( 0.000 0.000 1.324) 1.324 1.832 ( 0.000 0.000 0.874) 0.874 1.838 ( 0.000 0.000 -0.575) 0.575 1.838 ( 0.000 0.000 -1.450) 1.450 1.857 ( 0.000 0.000 1.809) 1.809 1.895 ( 0.000 0.000 -0.418) 0.418 1.944 ( 0.000 0.000 0.878) 0.878 1.986 ( 0.000 0.000 -0.070) 0.070 2.020 ( 0.000 0.000 1.392) 1.392 2.050 ( 0.000 0.000 -1.326) 1.326 2.063 ( 0.000 0.000 -2.169) 2.169 2.103 ( 0.000 0.000 0.740) 0.740 2.122 ( 0.000 0.000 -2.882) 2.882 2.164 ( 0.000 0.000 1.458) 1.458 2.189 ( 0.000 0.000 0.757) 0.757 2.212 ( 0.000 0.000 2.289) 2.289 2.257 ( 0.000 0.000 -0.280) 0.280 2.267 ( 0.000 0.000 -0.123) 0.123 2.298 ( 0.000 0.000 1.353) 1.353 2.307 ( 0.000 0.000 1.395) 1.395 2.333 ( 0.000 0.000 -0.020) 0.020 2.351 ( 0.000 0.000 0.396) 0.396 2.394 ( 0.000 0.000 -2.561) 2.561 2.398 ( 0.000 0.000 0.130) 0.130 2.408 ( 0.000 0.000 -1.687) 1.687 2.423 ( 0.000 0.000 -1.012) 1.012 2.472 ( 0.000 0.000 1.457) 1.457 2.514 ( 0.000 0.000 -0.979) 0.979 2.528 ( 0.000 0.000 -0.266) 0.266 2.542 ( 0.000 0.000 -0.119) 0.119 2.542 ( 0.000 0.000 0.202) 0.202 2.557 ( 0.000 0.000 -1.162) 1.162 2.587 ( 0.000 0.000 0.138) 0.138 2.604 ( 0.000 0.000 2.311) 2.311 2.653 ( 0.000 0.000 4.087) 4.087 2.659 ( 0.000 0.000 1.260) 1.260 2.701 ( 0.000 0.000 2.181) 2.181 2.716 ( 0.000 0.000 -0.193) 0.193 2.718 ( 0.000 0.000 4.289) 4.289 2.743 ( 0.000 0.000 -1.552) 1.552 2.756 ( 0.000 0.000 3.528) 3.528 2.784 ( 0.000 0.000 -1.876) 1.876 2.795 ( 0.000 0.000 -3.077) 3.077 2.811 ( 0.000 0.000 1.159) 1.159 2.830 ( 0.000 0.000 -4.456) 4.456 2.843 ( 0.000 0.000 -0.174) 0.174 2.847 ( 0.000 0.000 -2.853) 2.853 2.864 ( 0.000 0.000 -1.819) 1.819 2.865 ( 0.000 0.000 2.022) 2.022 2.877 ( 0.000 0.000 1.522) 1.522 2.888 ( 0.000 0.000 2.737) 2.737 2.919 ( 0.000 0.000 -2.541) 2.541 2.927 ( 0.000 0.000 -0.328) 0.328 2.945 ( 0.000 0.000 -0.602) 0.602 2.971 ( 0.000 0.000 0.186) 0.186 2.994 ( 0.000 0.000 -0.469) 0.469 3.000 ( 0.000 0.000 -3.183) 3.183 3.011 ( 0.000 0.000 2.484) 2.484 3.050 ( 0.000 0.000 -0.933) 0.933 3.065 ( 0.000 0.000 -1.757) 1.757 3.114 ( 0.000 0.000 1.926) 1.926 3.138 ( 0.000 0.000 -0.348) 0.348 3.156 ( 0.000 0.000 -0.469) 0.469 3.159 ( 0.000 0.000 -2.652) 2.652 3.169 ( 0.000 0.000 -0.685) 0.685 3.194 ( 0.000 0.000 0.838) 0.838 3.202 ( 0.000 0.000 -0.451) 0.451 3.212 ( 0.000 0.000 -0.093) 0.093 3.243 ( 0.000 0.000 -0.785) 0.785 3.261 ( 0.000 0.000 0.849) 0.849 3.314 ( 0.000 0.000 0.379) 0.379 3.326 ( 0.000 0.000 -0.921) 0.921 3.381 ( 0.000 0.000 -0.505) 0.505 3.384 ( 0.000 0.000 1.410) 1.410 3.394 ( 0.000 0.000 0.800) 0.800 3.414 ( 0.000 0.000 1.451) 1.451 3.444 ( 0.000 0.000 0.279) 0.279 3.449 ( 0.000 0.000 -1.674) 1.674 3.479 ( 0.000 0.000 -0.654) 0.654 3.510 ( 0.000 0.000 -0.073) 0.073 3.513 ( 0.000 0.000 -0.206) 0.206 3.617 ( 0.000 0.000 1.135) 1.135 3.627 ( 0.000 0.000 2.350) 2.350 3.664 ( 0.000 0.000 -0.824) 0.824 3.676 ( 0.000 0.000 -0.418) 0.418 3.709 ( 0.000 0.000 -0.926) 0.926 3.765 ( 0.000 0.000 1.522) 1.522 3.802 ( 0.000 0.000 0.988) 0.988 3.829 ( 0.000 0.000 1.604) 1.604 3.867 ( 0.000 0.000 0.378) 0.378 3.914 ( 0.000 0.000 0.678) 0.678 3.973 ( 0.000 0.000 0.597) 0.597 3.974 ( 0.000 0.000 0.561) 0.561 4.019 ( 0.000 0.000 -1.521) 1.521 4.055 ( 0.000 0.000 -0.254) 0.254 4.069 ( 0.000 0.000 -1.696) 1.696 4.087 ( 0.000 0.000 -0.055) 0.055 4.088 ( 0.000 0.000 -0.359) 0.359 4.118 ( 0.000 0.000 -1.654) 1.654 4.171 ( 0.000 0.000 -0.090) 0.090 4.182 ( 0.000 0.000 0.376) 0.376 4.203 ( 0.000 0.000 0.028) 0.028 4.294 ( 0.000 0.000 0.260) 0.260 4.401 ( 0.000 0.000 -0.554) 0.554 4.412 ( 0.000 0.000 1.087) 1.087 4.477 ( 0.000 0.000 -0.237) 0.237 4.616 ( 0.000 0.000 -0.241) 0.241 4.664 ( 0.000 0.000 0.211) 0.211 4.808 ( 0.000 0.000 0.609) 0.609 4.835 ( 0.000 0.000 -0.455) 0.455 5.057 ( 0.000 0.000 -0.170) 0.170 5.067 ( 0.000 0.000 -0.398) 0.398 5.091 ( 0.000 0.000 0.194) 0.194 5.206 ( 0.000 0.000 0.049) 0.049 5.315 ( 0.000 0.000 -0.240) 0.240 5.321 ( 0.000 0.000 -0.717) 0.717 5.327 ( 0.000 0.000 -0.081) 0.081 5.340 ( 0.000 0.000 -0.423) 0.423 5.380 ( 0.000 0.000 -0.176) 0.176 5.394 ( 0.000 0.000 -0.719) 0.719 5.446 ( 0.000 0.000 0.714) 0.714 5.458 ( 0.000 0.000 0.434) 0.434 5.495 ( 0.000 0.000 0.714) 0.714 5.513 ( 0.000 0.000 0.693) 0.693 5.559 ( 0.000 0.000 -0.120) 0.120 5.595 ( 0.000 0.000 1.343) 1.343 5.667 ( 0.000 0.000 0.035) 0.035 5.685 ( 0.000 0.000 0.048) 0.048 5.694 ( 0.000 0.000 -0.758) 0.758 5.713 ( 0.000 0.000 0.333) 0.333 5.793 ( 0.000 0.000 0.226) 0.226 5.801 ( 0.000 0.000 0.052) 0.052 5.805 ( 0.000 0.000 0.946) 0.946 5.824 ( 0.000 0.000 -0.052) 0.052 5.824 ( 0.000 0.000 -0.808) 0.808 5.894 ( 0.000 0.000 -0.058) 0.058 5.943 ( 0.000 0.000 -0.109) 0.109 5.945 ( 0.000 0.000 -0.113) 0.113 6.085 ( 0.000 0.000 0.438) 0.438 6.125 ( 0.000 0.000 -0.468) 0.468 6.213 ( 0.000 0.000 -0.032) 0.032 6.249 ( 0.000 0.000 -0.066) 0.066 6.413 ( 0.000 0.000 0.057) 0.057 6.479 ( 0.000 0.000 -0.863) 0.863 6.621 ( 0.000 0.000 -0.162) 0.162 6.659 ( 0.000 0.000 -0.208) 0.208 ======================= Grid point 31 (14/18) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 8.165 0.000 8.196) 11.569 0.712 ( 7.304 0.000 0.284) 7.310 0.756 ( 6.844 0.000 14.005) 15.587 0.968 ( 5.907 0.000 -5.492) 8.066 0.979 ( 5.793 0.000 -12.143) 13.454 1.067 ( 11.286 0.000 -4.732) 12.237 1.127 ( 12.246 0.000 8.482) 14.897 1.195 ( -3.803 0.000 1.291) 4.016 1.243 ( 2.184 0.000 1.780) 2.818 1.296 ( 1.953 0.000 -2.606) 3.257 1.354 ( 7.204 0.000 1.221) 7.307 1.412 ( -6.204 0.000 2.390) 6.648 1.431 ( -2.999 0.000 1.792) 3.493 1.448 ( -9.087 0.000 -0.348) 9.094 1.490 ( -3.855 0.000 -2.481) 4.585 1.512 ( -4.480 0.000 -4.008) 6.011 1.562 ( -3.298 0.000 -2.365) 4.059 1.592 ( -5.429 0.000 2.256) 5.879 1.603 ( -5.367 0.000 -2.362) 5.864 1.685 ( -3.982 0.000 0.202) 3.987 1.694 ( -10.455 0.000 -0.858) 10.490 1.727 ( 0.338 0.000 0.235) 0.412 1.778 ( 0.492 0.000 -0.698) 0.854 1.811 ( 2.170 0.000 -0.953) 2.370 1.847 ( -0.280 0.000 -0.548) 0.615 1.885 ( 1.281 0.000 0.371) 1.334 1.912 ( 1.973 0.000 0.474) 2.029 1.951 ( 0.644 0.000 0.912) 1.117 1.988 ( 1.980 0.000 -1.735) 2.632 2.013 ( -0.402 0.000 1.343) 1.402 2.049 ( 1.282 0.000 0.388) 1.340 2.071 ( 2.152 0.000 -0.814) 2.301 2.080 ( 1.986 0.000 1.594) 2.547 2.119 ( 2.109 0.000 0.489) 2.165 2.125 ( -1.503 0.000 -2.100) 2.583 2.180 ( 1.528 0.000 -0.690) 1.676 2.184 ( 1.478 0.000 0.483) 1.555 2.207 ( 1.829 0.000 -0.546) 1.909 2.283 ( 1.225 0.000 -1.054) 1.616 2.285 ( -1.449 0.000 1.394) 2.010 2.296 ( 0.964 0.000 0.861) 1.292 2.309 ( 1.489 0.000 0.045) 1.490 2.356 ( 2.931 0.000 -0.329) 2.950 2.381 ( 1.695 0.000 0.456) 1.755 2.393 ( 1.429 0.000 0.700) 1.591 2.397 ( -0.404 0.000 0.237) 0.468 2.420 ( 1.766 0.000 -1.548) 2.348 2.462 ( -1.146 0.000 1.287) 1.723 2.466 ( 1.965 0.000 -0.113) 1.968 2.505 ( -1.863 0.000 -2.490) 3.110 2.513 ( 0.211 0.000 -0.937) 0.960 2.559 ( 1.947 0.000 0.542) 2.021 2.569 ( 1.981 0.000 0.264) 1.998 2.575 ( -0.445 0.000 3.382) 3.411 2.596 ( 2.988 0.000 2.013) 3.603 2.623 ( 2.539 0.000 -0.887) 2.690 2.645 ( -1.926 0.000 2.584) 3.223 2.674 ( 2.271 0.000 -0.361) 2.299 2.683 ( -1.844 0.000 -0.406) 1.888 2.691 ( -1.910 0.000 0.235) 1.925 2.696 ( -1.126 0.000 0.419) 1.202 2.746 ( -3.690 0.000 0.065) 3.691 2.764 ( 0.332 0.000 1.985) 2.012 2.768 ( 2.734 0.000 2.776) 3.896 2.776 ( -0.002 0.000 1.444) 1.444 2.811 ( -2.504 0.000 1.317) 2.830 2.819 ( -1.634 0.000 -1.056) 1.946 2.828 ( 0.119 0.000 -2.269) 2.272 2.836 ( -2.555 0.000 -1.182) 2.815 2.858 ( 0.192 0.000 -2.391) 2.399 2.875 ( 0.710 0.000 -1.770) 1.907 2.876 ( -2.371 0.000 -1.824) 2.991 2.912 ( 1.589 0.000 -1.311) 2.059 2.916 ( 0.311 0.000 3.861) 3.874 2.931 ( 0.165 0.000 0.969) 0.983 2.941 ( 0.789 0.000 -0.992) 1.267 2.974 ( 0.953 0.000 -0.274) 0.992 2.981 ( -1.557 0.000 -0.138) 1.563 2.996 ( -2.125 0.000 0.555) 2.197 3.013 ( 1.971 0.000 -3.327) 3.867 3.048 ( -1.815 0.000 3.430) 3.881 3.065 ( 2.570 0.000 0.750) 2.677 3.098 ( -1.643 0.000 0.972) 1.909 3.134 ( 0.621 0.000 -3.591) 3.644 3.157 ( -4.314 0.000 -0.216) 4.319 3.173 ( 1.754 0.000 -1.501) 2.308 3.179 ( 2.774 0.000 -1.337) 3.079 3.196 ( -0.704 0.000 1.234) 1.421 3.213 ( 1.576 0.000 0.249) 1.596 3.217 ( -0.138 0.000 -0.751) 0.763 3.240 ( 2.278 0.000 -0.557) 2.346 3.252 ( -0.832 0.000 1.585) 1.790 3.305 ( -2.374 0.000 -1.008) 2.579 3.317 ( -1.081 0.000 -0.624) 1.248 3.319 ( -5.965 0.000 0.356) 5.976 3.373 ( 0.617 0.000 -1.289) 1.429 3.407 ( -1.285 0.000 1.319) 1.841 3.414 ( 2.376 0.000 1.766) 2.960 3.440 ( 3.983 0.000 0.383) 4.001 3.467 ( -2.185 0.000 -0.197) 2.194 3.468 ( -1.221 0.000 -1.060) 1.617 3.503 ( -0.369 0.000 -0.036) 0.371 3.528 ( 0.473 0.000 -0.778) 0.910 3.579 ( -3.865 0.000 0.380) 3.884 3.624 ( -1.856 0.000 0.883) 2.055 3.643 ( -1.698 0.000 -0.353) 1.734 3.652 ( -1.559 0.000 0.246) 1.579 3.713 ( -2.210 0.000 2.248) 3.153 3.740 ( -0.872 0.000 -0.457) 0.984 3.741 ( -4.784 0.000 0.682) 4.832 3.775 ( -4.209 0.000 -0.328) 4.222 3.785 ( -3.990 0.000 -0.769) 4.063 3.857 ( -4.138 0.000 0.835) 4.222 3.871 ( -6.971 0.000 0.340) 6.979 3.964 ( -1.240 0.000 0.122) 1.246 3.968 ( -1.937 0.000 0.512) 2.004 4.058 ( -2.604 0.000 0.555) 2.663 4.074 ( -4.552 0.000 0.255) 4.559 4.131 ( 3.657 0.000 -0.161) 3.661 4.138 ( 4.333 0.000 -0.630) 4.379 4.155 ( 5.035 0.000 0.095) 5.036 4.183 ( 2.450 0.000 -0.304) 2.469 4.222 ( 2.484 0.000 0.040) 2.485 4.279 ( -0.253 0.000 -0.056) 0.259 4.297 ( 5.771 0.000 -0.352) 5.782 4.407 ( 0.740 0.000 0.361) 0.823 4.420 ( 0.662 0.000 -0.341) 0.744 4.480 ( 0.410 0.000 -0.173) 0.445 4.613 ( -0.212 0.000 -0.239) 0.320 4.652 ( -1.187 0.000 0.111) 1.192 4.817 ( 0.833 0.000 0.506) 0.975 4.836 ( 0.211 0.000 -0.266) 0.339 5.061 ( 0.391 0.000 -0.093) 0.402 5.070 ( 0.225 0.000 -0.268) 0.350 5.157 ( 5.823 0.000 -0.787) 5.876 5.237 ( 2.655 0.000 -0.196) 2.662 5.315 ( 0.064 0.000 -0.234) 0.243 5.327 ( -0.029 0.000 -0.075) 0.080 5.335 ( 0.774 0.000 -0.232) 0.808 5.353 ( 0.433 0.000 0.352) 0.558 5.368 ( 0.450 0.000 -1.143) 1.228 5.388 ( -0.610 0.000 -0.543) 0.817 5.457 ( -0.160 0.000 0.405) 0.435 5.463 ( 1.650 0.000 0.578) 1.749 5.486 ( -1.034 0.000 0.751) 1.278 5.503 ( -0.926 0.000 0.377) 1.000 5.550 ( -0.850 0.000 -0.064) 0.852 5.556 ( -3.225 0.000 1.185) 3.436 5.665 ( -0.189 0.000 0.064) 0.199 5.679 ( -0.500 0.000 0.101) 0.511 5.699 ( 0.438 0.000 -0.487) 0.655 5.710 ( -0.162 0.000 0.208) 0.264 5.786 ( -0.088 0.000 0.346) 0.357 5.793 ( -0.037 0.000 0.188) 0.192 5.798 ( -0.256 0.000 0.096) 0.274 5.801 ( -1.147 0.000 0.150) 1.157 5.871 ( 1.889 0.000 -0.109) 1.893 5.904 ( 0.366 0.000 -0.066) 0.371 5.998 ( 5.160 0.000 -0.191) 5.164 6.044 ( 4.878 0.000 -0.049) 4.879 6.078 ( 0.472 0.000 1.058) 1.158 6.123 ( 2.069 0.000 -3.224) 3.830 6.223 ( 1.040 0.000 -0.032) 1.041 6.254 ( 0.427 0.000 -0.065) 0.432 6.392 ( -2.088 0.000 0.008) 2.088 6.459 ( -2.066 0.000 -1.048) 2.317 6.619 ( -0.187 0.000 -0.194) 0.270 6.648 ( -0.993 0.000 -0.234) 1.020 ======================= Grid point 32 (15/18) ======================= q-point: ( 0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( 10.152 0.000 0.474) 10.163 0.895 ( 10.799 0.000 5.116) 11.949 0.908 ( 10.757 0.000 6.222) 12.427 1.059 ( -6.305 0.000 2.364) 6.733 1.122 ( 1.940 0.000 -4.183) 4.611 1.125 ( 9.155 0.000 -0.285) 9.159 1.147 ( -11.569 0.000 1.989) 11.739 1.206 ( -7.527 0.000 1.822) 7.745 1.255 ( 6.355 0.000 -3.950) 7.482 1.306 ( 0.533 0.000 0.422) 0.680 1.311 ( -5.435 0.000 -2.678) 6.059 1.351 ( -10.264 0.000 -0.555) 10.279 1.390 ( 4.050 0.000 -2.149) 4.585 1.395 ( 3.884 0.000 0.695) 3.946 1.442 ( -1.230 0.000 -2.455) 2.746 1.443 ( -1.582 0.000 -4.066) 4.363 1.471 ( -6.067 0.000 -0.051) 6.067 1.510 ( -7.431 0.000 -2.708) 7.910 1.572 ( 10.710 0.000 0.306) 10.714 1.652 ( 5.832 0.000 1.949) 6.149 1.715 ( 2.734 0.000 -0.178) 2.740 1.751 ( 0.707 0.000 0.989) 1.216 1.796 ( 1.268 0.000 0.162) 1.279 1.826 ( -1.715 0.000 0.021) 1.715 1.856 ( 2.501 0.000 -0.821) 2.632 1.887 ( -4.159 0.000 2.095) 4.657 1.901 ( -2.093 0.000 -0.572) 2.170 1.927 ( 2.740 0.000 0.209) 2.748 1.957 ( -5.059 0.000 -0.616) 5.096 1.983 ( -2.874 0.000 0.818) 2.989 2.078 ( 0.743 0.000 0.200) 0.769 2.082 ( 1.774 0.000 0.506) 1.844 2.096 ( 0.271 0.000 0.572) 0.633 2.119 ( -1.217 0.000 -1.068) 1.619 2.187 ( 3.660 0.000 0.818) 3.750 2.213 ( 2.096 0.000 0.544) 2.165 2.223 ( 1.078 0.000 -0.478) 1.179 2.233 ( 0.498 0.000 -2.354) 2.406 2.252 ( -2.001 0.000 0.823) 2.164 2.260 ( -2.593 0.000 -2.007) 3.279 2.312 ( 2.838 0.000 -0.169) 2.843 2.368 ( -1.078 0.000 0.132) 1.086 2.381 ( -0.480 0.000 0.316) 0.575 2.410 ( -2.878 0.000 -1.476) 3.235 2.417 ( 1.469 0.000 1.118) 1.846 2.425 ( 4.348 0.000 2.285) 4.911 2.443 ( -1.024 0.000 0.041) 1.025 2.443 ( 5.935 0.000 1.082) 6.033 2.481 ( 1.981 0.000 -1.120) 2.276 2.499 ( -2.255 0.000 -2.228) 3.170 2.525 ( 4.765 0.000 -0.896) 4.848 2.551 ( -3.615 0.000 1.314) 3.847 2.568 ( -4.688 0.000 -0.409) 4.706 2.612 ( 1.781 0.000 2.767) 3.290 2.614 ( 0.502 0.000 -0.237) 0.555 2.639 ( -1.453 0.000 2.484) 2.878 2.644 ( -1.680 0.000 0.710) 1.824 2.656 ( 3.103 0.000 0.385) 3.127 2.667 ( -0.773 0.000 0.185) 0.794 2.672 ( -0.793 0.000 -0.345) 0.865 2.677 ( -1.837 0.000 0.114) 1.840 2.723 ( -4.516 0.000 1.191) 4.671 2.749 ( 4.695 0.000 1.018) 4.805 2.775 ( 1.218 0.000 -0.054) 1.220 2.786 ( 1.067 0.000 -1.851) 2.137 2.803 ( -0.922 0.000 -2.757) 2.907 2.812 ( -0.302 0.000 -0.930) 0.977 2.832 ( 2.353 0.000 2.581) 3.492 2.836 ( 3.065 0.000 1.935) 3.625 2.867 ( -3.772 0.000 2.487) 4.519 2.868 ( 0.205 0.000 -1.050) 1.070 2.882 ( 2.499 0.000 2.382) 3.453 2.897 ( -0.554 0.000 -0.571) 0.796 2.921 ( -1.213 0.000 0.186) 1.227 2.925 ( -1.208 0.000 -0.172) 1.220 2.939 ( 0.056 0.000 -0.876) 0.878 2.950 ( -2.185 0.000 -0.798) 2.326 2.962 ( -0.495 0.000 -2.187) 2.242 2.984 ( 1.155 0.000 0.726) 1.364 3.027 ( 0.230 0.000 1.540) 1.557 3.038 ( -3.301 0.000 2.309) 4.028 3.065 ( -3.143 0.000 -0.952) 3.284 3.085 ( 2.612 0.000 -2.268) 3.460 3.131 ( -1.218 0.000 -0.038) 1.219 3.140 ( 4.463 0.000 1.410) 4.680 3.185 ( -1.178 0.000 1.632) 2.012 3.193 ( -0.498 0.000 0.042) 0.500 3.201 ( -2.682 0.000 -0.520) 2.732 3.226 ( 1.819 0.000 -0.501) 1.887 3.235 ( 0.700 0.000 -0.667) 0.967 3.242 ( 0.445 0.000 -0.984) 1.080 3.262 ( -0.229 0.000 -1.322) 1.342 3.268 ( -1.574 0.000 -1.917) 2.480 3.281 ( -2.326 0.000 -0.689) 2.426 3.291 ( 5.658 0.000 -1.203) 5.784 3.378 ( -1.066 0.000 1.385) 1.747 3.394 ( -1.920 0.000 -0.479) 1.979 3.405 ( -2.972 0.000 -0.138) 2.975 3.434 ( -0.170 0.000 0.162) 0.235 3.444 ( -1.020 0.000 -0.172) 1.034 3.502 ( 1.596 0.000 0.230) 1.612 3.511 ( 0.783 0.000 0.576) 0.972 3.517 ( -1.008 0.000 -0.534) 1.141 3.520 ( -1.071 0.000 -0.123) 1.078 3.568 ( 0.131 0.000 -0.003) 0.131 3.618 ( -2.784 0.000 -0.348) 2.805 3.629 ( 0.729 0.000 -0.235) 0.766 3.667 ( -3.025 0.000 0.076) 3.026 3.700 ( 0.399 0.000 1.110) 1.179 3.709 ( -0.744 0.000 -0.186) 0.767 3.729 ( -1.283 0.000 0.027) 1.283 3.739 ( -1.935 0.000 -0.359) 1.969 3.767 ( -2.879 0.000 0.266) 2.891 3.782 ( -3.512 0.000 0.715) 3.584 3.957 ( 0.877 0.000 0.232) 0.907 3.961 ( 1.016 0.000 0.846) 1.322 3.997 ( -3.148 0.000 0.513) 3.189 3.999 ( -2.998 0.000 0.976) 3.153 4.185 ( 2.080 0.000 -0.046) 2.080 4.205 ( 0.057 0.000 0.177) 0.186 4.206 ( 2.858 0.000 0.636) 2.928 4.239 ( 3.024 0.000 -0.232) 3.033 4.250 ( -1.974 0.000 0.485) 2.033 4.259 ( 0.844 0.000 -0.197) 0.867 4.384 ( 2.592 0.000 -0.452) 2.631 4.409 ( -0.511 0.000 0.139) 0.529 4.453 ( 2.310 0.000 -0.683) 2.408 4.482 ( -0.567 0.000 -0.423) 0.708 4.613 ( 0.305 0.000 -0.209) 0.369 4.627 ( -1.232 0.000 -0.082) 1.235 4.833 ( 0.713 0.000 0.278) 0.766 4.840 ( 0.012 0.000 0.033) 0.035 5.069 ( 0.383 0.000 0.020) 0.384 5.073 ( -0.006 0.000 -0.041) 0.042 5.267 ( 5.144 0.000 -0.847) 5.214 5.284 ( 2.120 0.000 -0.545) 2.189 5.319 ( 0.314 0.000 -0.193) 0.369 5.323 ( -0.958 0.000 0.083) 0.962 5.324 ( -0.246 0.000 -0.123) 0.275 5.354 ( -2.367 0.000 -0.093) 2.369 5.383 ( 1.458 0.000 -0.382) 1.507 5.393 ( 0.809 0.000 -0.087) 0.813 5.449 ( -0.644 0.000 0.226) 0.683 5.460 ( -1.620 0.000 0.304) 1.648 5.488 ( -0.180 0.000 0.117) 0.215 5.498 ( 1.866 0.000 0.285) 1.887 5.504 ( -1.878 0.000 0.589) 1.968 5.529 ( -1.430 0.000 0.053) 1.431 5.664 ( 0.140 0.000 0.153) 0.207 5.670 ( -0.453 0.000 0.181) 0.488 5.705 ( 0.143 0.000 0.025) 0.145 5.707 ( -0.125 0.000 -0.021) 0.127 5.791 ( -0.044 0.000 0.157) 0.163 5.793 ( -0.239 0.000 0.146) 0.280 5.794 ( 0.424 0.000 0.355) 0.553 5.794 ( 0.300 0.000 0.313) 0.434 5.893 ( 0.630 0.000 -0.035) 0.631 5.903 ( -0.435 0.000 -0.039) 0.436 6.041 ( -0.423 0.000 0.519) 0.670 6.043 ( -0.799 0.000 0.315) 0.859 6.152 ( 6.268 0.000 0.218) 6.272 6.215 ( 2.050 0.000 -2.463) 3.204 6.245 ( 1.105 0.000 -0.028) 1.106 6.258 ( -0.171 0.000 -0.042) 0.176 6.356 ( -0.130 0.000 -0.988) 0.996 6.405 ( -3.554 0.000 -1.606) 3.900 6.618 ( 0.170 0.000 -0.260) 0.311 6.628 ( -0.939 0.000 -0.277) 0.979 ======================= Grid point 35 (16/18) ======================= q-point: ( 0.00 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( 0.000 0.811 8.345) 8.385 0.624 ( 0.000 -2.631 -1.443) 3.000 0.742 ( 0.000 6.778 10.355) 12.377 0.881 ( 0.000 -3.631 -0.808) 3.720 0.961 ( 0.000 5.477 -7.109) 8.974 1.035 ( 0.000 3.582 -0.561) 3.626 1.112 ( 0.000 0.539 3.676) 3.715 1.167 ( 0.000 -0.583 -3.384) 3.434 1.177 ( 0.000 -6.252 -2.937) 6.908 1.214 ( 0.000 -3.506 -5.285) 6.342 1.286 ( 0.000 8.208 5.637) 9.958 1.457 ( 0.000 -2.214 3.022) 3.746 1.486 ( 0.000 1.824 -3.434) 3.889 1.511 ( 0.000 2.886 0.757) 2.984 1.560 ( 0.000 -3.732 -0.172) 3.736 1.576 ( 0.000 -0.788 1.081) 1.338 1.585 ( 0.000 0.771 -3.389) 3.476 1.595 ( 0.000 -1.935 -0.109) 1.938 1.721 ( 0.000 3.211 -0.483) 3.247 1.776 ( 0.000 -0.874 0.457) 0.986 1.808 ( 0.000 -0.219 1.142) 1.163 1.814 ( 0.000 3.157 0.940) 3.294 1.823 ( 0.000 0.276 0.817) 0.862 1.846 ( 0.000 0.132 1.634) 1.639 1.848 ( 0.000 0.475 0.265) 0.544 1.851 ( 0.000 0.484 1.539) 1.613 1.870 ( 0.000 -0.219 -1.541) 1.556 1.896 ( 0.000 -1.192 -1.272) 1.743 1.931 ( 0.000 -3.869 -0.391) 3.889 1.951 ( 0.000 -5.127 0.618) 5.164 1.961 ( 0.000 5.065 0.023) 5.065 2.047 ( 0.000 -1.212 -0.511) 1.315 2.079 ( 0.000 1.200 -1.575) 1.980 2.088 ( 0.000 0.287 -2.881) 2.895 2.164 ( 0.000 -0.009 1.441) 1.441 2.164 ( 0.000 3.505 -1.506) 3.815 2.174 ( 0.000 -0.904 0.878) 1.260 2.217 ( 0.000 1.769 0.376) 1.809 2.260 ( 0.000 -3.800 -1.717) 4.170 2.270 ( 0.000 0.460 -0.623) 0.775 2.278 ( 0.000 0.693 1.659) 1.798 2.293 ( 0.000 -1.818 -0.185) 1.827 2.313 ( 0.000 -1.948 -0.115) 1.951 2.333 ( 0.000 -3.294 -0.779) 3.385 2.384 ( 0.000 2.845 3.651) 4.629 2.397 ( 0.000 1.274 2.489) 2.796 2.412 ( 0.000 0.667 0.179) 0.691 2.434 ( 0.000 -0.910 1.465) 1.725 2.490 ( 0.000 0.787 -0.734) 1.077 2.514 ( 0.000 -1.198 -0.844) 1.466 2.535 ( 0.000 1.883 -0.257) 1.900 2.543 ( 0.000 0.029 0.262) 0.263 2.554 ( 0.000 1.047 -1.259) 1.638 2.580 ( 0.000 -0.571 1.408) 1.519 2.604 ( 0.000 2.589 -1.973) 3.255 2.617 ( 0.000 -1.025 1.998) 2.246 2.656 ( 0.000 -3.069 -0.268) 3.081 2.656 ( 0.000 -1.675 0.301) 1.702 2.684 ( 0.000 -0.774 -1.356) 1.561 2.702 ( 0.000 2.623 2.432) 3.577 2.705 ( 0.000 0.101 1.894) 1.896 2.732 ( 0.000 -1.279 0.038) 1.280 2.740 ( 0.000 -2.425 0.537) 2.484 2.758 ( 0.000 1.626 -1.576) 2.264 2.777 ( 0.000 -2.173 1.203) 2.484 2.791 ( 0.000 0.801 0.637) 1.023 2.798 ( 0.000 1.571 -1.111) 1.924 2.817 ( 0.000 -0.875 -0.881) 1.242 2.824 ( 0.000 -1.615 -2.747) 3.187 2.851 ( 0.000 -2.339 -1.196) 2.627 2.853 ( 0.000 -0.444 -0.097) 0.454 2.859 ( 0.000 -1.169 -0.447) 1.251 2.893 ( 0.000 0.195 -1.834) 1.844 2.924 ( 0.000 -2.943 -0.853) 3.064 2.928 ( 0.000 1.406 -1.265) 1.891 2.961 ( 0.000 -1.189 -3.124) 3.342 2.989 ( 0.000 2.777 0.000) 2.777 3.022 ( 0.000 1.834 2.762) 3.315 3.035 ( 0.000 2.698 4.421) 5.179 3.060 ( 0.000 2.900 -1.398) 3.219 3.081 ( 0.000 0.619 1.882) 1.981 3.092 ( 0.000 0.017 -2.521) 2.521 3.117 ( 0.000 2.192 3.652) 4.259 3.138 ( 0.000 0.111 -0.777) 0.785 3.171 ( 0.000 0.034 -2.166) 2.166 3.181 ( 0.000 0.527 -0.029) 0.527 3.200 ( 0.000 1.710 -2.163) 2.757 3.206 ( 0.000 0.606 0.110) 0.615 3.214 ( 0.000 0.749 -1.342) 1.537 3.217 ( 0.000 -0.488 -0.183) 0.522 3.246 ( 0.000 -1.412 -0.485) 1.493 3.254 ( 0.000 1.860 -0.537) 1.936 3.254 ( 0.000 -2.399 0.218) 2.409 3.314 ( 0.000 -3.310 0.386) 3.332 3.369 ( 0.000 2.033 1.214) 2.368 3.382 ( 0.000 0.674 -0.238) 0.715 3.417 ( 0.000 -1.748 0.646) 1.864 3.419 ( 0.000 3.552 2.022) 4.088 3.444 ( 0.000 -3.238 0.257) 3.248 3.480 ( 0.000 0.707 -1.866) 1.996 3.490 ( 0.000 3.132 1.930) 3.679 3.502 ( 0.000 -1.355 0.520) 1.452 3.520 ( 0.000 3.857 -1.074) 4.004 3.566 ( 0.000 -3.753 -0.735) 3.824 3.576 ( 0.000 -3.458 2.096) 4.044 3.632 ( 0.000 0.659 -0.377) 0.759 3.639 ( 0.000 -5.095 -1.354) 5.272 3.681 ( 0.000 -1.909 -0.305) 1.933 3.764 ( 0.000 -0.113 1.031) 1.037 3.791 ( 0.000 -1.222 0.599) 1.360 3.838 ( 0.000 1.353 0.611) 1.485 3.851 ( 0.000 -0.117 0.093) 0.149 3.931 ( 0.000 1.039 0.357) 1.099 3.972 ( 0.000 -2.555 -0.225) 2.565 3.992 ( 0.000 1.733 1.351) 2.198 4.011 ( 0.000 2.839 1.118) 3.052 4.035 ( 0.000 -1.482 0.338) 1.521 4.061 ( 0.000 -0.247 -1.846) 1.863 4.074 ( 0.000 -0.695 -0.870) 1.114 4.080 ( 0.000 -2.468 1.864) 3.092 4.139 ( 0.000 -0.964 -0.121) 0.971 4.144 ( 0.000 -0.079 -0.668) 0.673 4.231 ( 0.000 3.856 -0.181) 3.860 4.257 ( 0.000 2.938 -0.751) 3.032 4.373 ( 0.000 5.181 -0.054) 5.182 4.391 ( 0.000 0.225 -0.931) 0.958 4.441 ( 0.000 0.103 0.600) 0.609 4.445 ( 0.000 -2.766 -0.361) 2.789 4.631 ( 0.000 1.085 -0.295) 1.124 4.654 ( 0.000 -0.851 0.084) 0.856 4.816 ( 0.000 0.650 0.281) 0.708 4.830 ( 0.000 -0.435 -0.166) 0.466 5.061 ( 0.000 0.333 -0.218) 0.398 5.067 ( 0.000 -0.119 -0.405) 0.423 5.106 ( 0.000 1.682 0.323) 1.713 5.165 ( 0.000 -2.977 0.242) 2.987 5.318 ( 0.000 0.111 -0.184) 0.215 5.319 ( 0.000 0.036 -0.287) 0.289 5.334 ( 0.000 0.326 -0.587) 0.671 5.339 ( 0.000 -0.126 -0.556) 0.570 5.366 ( 0.000 -0.610 -0.417) 0.738 5.372 ( 0.000 -1.069 -0.549) 1.201 5.467 ( 0.000 0.728 0.497) 0.882 5.476 ( 0.000 1.935 0.383) 1.973 5.486 ( 0.000 -0.748 0.642) 0.986 5.525 ( 0.000 -2.184 0.391) 2.219 5.544 ( 0.000 2.150 0.437) 2.194 5.585 ( 0.000 -1.084 0.917) 1.420 5.680 ( 0.000 0.277 0.547) 0.613 5.687 ( 0.000 0.299 0.303) 0.426 5.694 ( 0.000 0.506 -0.775) 0.926 5.714 ( 0.000 -0.283 -0.053) 0.288 5.792 ( 0.000 -0.024 0.178) 0.179 5.794 ( 0.000 -0.270 0.101) 0.288 5.798 ( 0.000 -0.222 0.433) 0.486 5.809 ( 0.000 -0.964 -0.209) 0.987 5.846 ( 0.000 1.508 -0.088) 1.511 5.879 ( 0.000 -1.245 -0.081) 1.248 5.943 ( 0.000 -0.008 -0.098) 0.098 5.944 ( 0.000 -0.093 -0.057) 0.109 6.088 ( 0.000 0.355 0.504) 0.616 6.105 ( 0.000 -1.154 0.384) 1.216 6.222 ( 0.000 0.750 -0.044) 0.751 6.240 ( 0.000 -0.694 -0.061) 0.697 6.422 ( 0.000 0.989 -0.201) 1.009 6.455 ( 0.000 -1.688 -0.677) 1.819 6.646 ( 0.000 1.353 -0.699) 1.523 6.662 ( 0.000 -0.022 -0.456) 0.456 ======================= Grid point 36 (17/18) ======================= q-point: ( 0.20 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 9.282 0.951 6.415) 11.323 0.699 ( 7.732 -1.509 -0.288) 7.884 0.868 ( 8.127 7.387 11.030) 15.565 1.019 ( 7.099 5.057 -5.558) 10.337 1.029 ( 5.908 -4.381 3.976) 8.361 1.042 ( 7.669 3.263 -7.170) 10.994 1.128 ( 6.738 -1.352 -2.371) 7.270 1.189 ( 3.461 -6.154 -3.630) 7.939 1.225 ( 1.176 -0.373 -1.787) 2.171 1.239 ( -0.476 1.156 -0.845) 1.509 1.342 ( 4.880 1.757 4.459) 6.840 1.407 ( -6.191 -0.781 3.375) 7.094 1.440 ( -7.874 -0.119 -0.105) 7.875 1.452 ( -3.557 -0.046 -1.276) 3.779 1.479 ( -3.405 1.374 0.918) 3.785 1.533 ( -6.722 -0.076 -1.113) 6.814 1.538 ( -2.735 -1.294 -0.727) 3.111 1.568 ( -7.939 -2.082 -2.012) 8.451 1.635 ( -6.228 1.768 0.495) 6.493 1.669 ( -8.542 -1.179 1.067) 8.688 1.727 ( -1.223 1.737 0.011) 2.124 1.741 ( 1.135 2.110 -0.815) 2.530 1.800 ( 0.045 -0.149 -0.212) 0.264 1.842 ( 0.204 0.254 0.778) 0.843 1.866 ( -0.186 -1.850 -1.233) 2.231 1.877 ( 2.366 3.598 -0.598) 4.347 1.914 ( 0.159 -0.991 1.067) 1.465 1.942 ( 1.649 0.933 -1.824) 2.630 2.005 ( 2.788 1.271 1.333) 3.342 2.016 ( 1.752 0.234 0.301) 1.793 2.032 ( 4.123 -1.752 1.152) 4.625 2.037 ( 2.525 -1.833 -0.757) 3.211 2.079 ( 0.205 0.432 -0.638) 0.797 2.114 ( 1.978 -1.678 -1.231) 2.871 2.148 ( -0.274 1.349 -0.403) 1.434 2.159 ( -0.759 1.381 -1.592) 2.240 2.176 ( 0.974 -0.366 0.225) 1.065 2.229 ( 0.784 -1.773 -1.035) 2.197 2.240 ( 1.555 1.541 -1.129) 2.463 2.300 ( 1.598 0.270 0.850) 1.830 2.325 ( 3.421 -0.274 0.521) 3.471 2.334 ( 3.092 0.627 0.058) 3.156 2.363 ( 1.326 1.080 1.643) 2.371 2.374 ( 1.960 0.092 0.822) 2.127 2.383 ( 1.837 -1.248 1.680) 2.784 2.386 ( 0.627 -0.512 1.396) 1.614 2.407 ( 0.454 -1.970 -0.145) 2.027 2.421 ( -1.221 0.889 0.264) 1.534 2.456 ( -0.971 -0.570 0.047) 1.127 2.486 ( -2.110 -2.746 -0.853) 3.566 2.528 ( -0.485 1.486 -1.449) 2.132 2.557 ( 0.898 -0.942 0.838) 1.548 2.570 ( 1.004 1.809 0.413) 2.110 2.608 ( 1.449 0.117 1.554) 2.128 2.618 ( 0.574 0.828 1.524) 1.827 2.638 ( 1.586 -0.341 -0.586) 1.725 2.653 ( -0.771 -0.449 -0.429) 0.990 2.672 ( 0.122 0.756 0.456) 0.892 2.674 ( 0.944 -3.258 -1.358) 3.654 2.687 ( -1.144 2.529 1.536) 3.172 2.709 ( -0.752 1.921 0.671) 2.170 2.722 ( 0.074 -2.659 1.274) 2.949 2.754 ( -1.714 1.428 -0.504) 2.288 2.763 ( -0.979 -1.288 -0.510) 1.697 2.768 ( -2.155 -0.681 0.273) 2.277 2.774 ( 1.604 0.394 1.099) 1.984 2.786 ( 1.079 -1.608 -0.103) 1.939 2.809 ( 1.172 -1.622 -0.829) 2.166 2.813 ( -1.092 -0.671 -1.804) 2.213 2.847 ( -0.370 -1.038 0.460) 1.194 2.861 ( -0.985 -1.299 -0.548) 1.720 2.875 ( 0.476 0.369 0.029) 0.603 2.900 ( 0.235 0.397 -1.082) 1.176 2.925 ( 0.447 1.038 -0.880) 1.432 2.935 ( 1.497 -1.642 -1.739) 2.821 2.945 ( -0.538 0.161 -1.493) 1.595 2.991 ( -1.102 1.480 1.800) 2.577 3.004 ( -0.907 2.244 0.226) 2.431 3.018 ( -1.205 1.322 1.367) 2.251 3.056 ( -0.255 0.176 -0.071) 0.318 3.067 ( -1.661 1.952 -1.142) 2.806 3.078 ( -2.373 -0.673 0.195) 2.474 3.111 ( 0.886 1.214 -0.275) 1.528 3.133 ( -0.310 0.146 1.513) 1.551 3.157 ( -1.801 -0.453 -1.037) 2.127 3.170 ( -0.249 -2.186 -0.302) 2.221 3.197 ( 0.430 2.333 -0.828) 2.512 3.207 ( -0.487 1.235 -0.847) 1.574 3.219 ( 1.469 1.105 -0.147) 1.844 3.238 ( -0.617 -0.965 -0.231) 1.169 3.247 ( 1.041 0.405 0.433) 1.198 3.254 ( 1.365 0.235 -0.096) 1.388 3.293 ( -0.073 0.870 0.031) 0.874 3.306 ( -2.699 1.561 1.184) 3.335 3.332 ( 0.202 -2.060 -0.969) 2.285 3.372 ( -1.113 -1.051 -0.616) 1.650 3.409 ( -1.189 0.834 0.625) 1.581 3.423 ( 1.544 0.919 0.271) 1.817 3.426 ( -2.852 0.525 0.860) 3.024 3.457 ( -0.976 0.655 -0.990) 1.536 3.478 ( 0.530 -2.087 1.364) 2.549 3.504 ( -1.390 1.588 -0.113) 2.114 3.536 ( -1.608 -4.261 0.613) 4.595 3.540 ( -0.668 0.020 -0.411) 0.785 3.563 ( -2.015 -0.167 -0.566) 2.099 3.622 ( 0.211 -0.887 0.794) 1.209 3.641 ( -1.314 -4.123 -0.478) 4.354 3.647 ( -2.832 -0.821 -0.412) 2.977 3.721 ( -2.421 -1.434 0.167) 2.819 3.735 ( -4.173 -1.539 0.583) 4.485 3.774 ( -4.946 1.024 0.273) 5.058 3.779 ( -5.132 0.223 -0.246) 5.143 3.875 ( -3.585 0.774 0.614) 3.719 3.903 ( -4.424 -0.974 0.599) 4.570 3.954 ( -3.588 2.444 0.418) 4.362 4.002 ( -1.478 1.921 0.120) 2.427 4.032 ( -2.831 -1.899 2.160) 4.035 4.057 ( -2.095 -1.782 -0.409) 2.780 4.131 ( 4.815 0.329 0.313) 4.836 4.142 ( 5.369 0.015 -0.662) 5.409 4.146 ( 3.111 0.550 -0.451) 3.192 4.173 ( 2.315 -1.269 -0.315) 2.659 4.272 ( 3.109 4.243 -0.134) 5.262 4.337 ( 3.860 1.446 -0.133) 4.124 4.371 ( 1.049 2.876 -0.381) 3.085 4.401 ( 1.295 2.322 -0.514) 2.708 4.434 ( -0.532 -0.973 0.268) 1.141 4.461 ( 1.235 -1.206 -0.097) 1.729 4.623 ( -0.698 0.744 -0.180) 1.036 4.642 ( -1.195 -0.801 0.068) 1.440 4.824 ( 0.756 0.560 0.258) 0.975 4.835 ( 0.427 -0.231 -0.071) 0.491 5.064 ( 0.300 0.252 -0.050) 0.394 5.069 ( 0.193 -0.130 -0.174) 0.291 5.155 ( 4.374 0.504 -0.377) 4.419 5.195 ( 2.656 -2.677 -0.072) 3.772 5.328 ( 0.153 0.579 -0.371) 0.705 5.332 ( 0.968 0.385 -0.304) 1.085 5.336 ( -0.366 -0.027 -0.149) 0.396 5.347 ( 1.067 -0.560 -0.132) 1.212 5.362 ( 0.507 -0.115 -0.953) 1.086 5.372 ( 0.337 -0.826 -0.575) 1.062 5.464 ( -0.357 0.596 0.477) 0.843 5.478 ( -0.436 -0.102 0.827) 0.940 5.484 ( 0.269 0.749 0.188) 0.818 5.517 ( -0.889 -1.654 0.479) 1.938 5.531 ( -1.333 1.896 0.447) 2.360 5.563 ( -2.051 -0.547 0.618) 2.211 5.677 ( -0.289 0.627 0.461) 0.830 5.684 ( -0.308 0.627 0.152) 0.715 5.693 ( 0.072 -0.389 -0.286) 0.488 5.706 ( -0.472 -0.474 -0.235) 0.709 5.779 ( -0.284 -0.208 0.155) 0.385 5.784 ( -0.589 -0.504 0.079) 0.779 5.802 ( -0.020 0.164 0.289) 0.333 5.804 ( -0.196 0.005 0.150) 0.247 5.876 ( 1.556 0.499 -0.123) 1.638 5.893 ( 0.698 -0.844 -0.099) 1.100 6.007 ( 6.048 0.823 -0.250) 6.109 6.034 ( 7.564 -1.166 -0.380) 7.663 6.073 ( -1.338 0.139 0.512) 1.439 6.094 ( -0.266 -1.571 -0.521) 1.676 6.232 ( 0.903 0.653 -0.040) 1.115 6.247 ( 0.603 -0.574 -0.055) 0.835 6.404 ( -1.930 1.059 -0.294) 2.221 6.437 ( -1.991 -1.621 -0.801) 2.690 6.640 ( -0.575 1.145 -0.615) 1.421 6.652 ( -0.901 0.060 -0.450) 1.009 ======================= Grid point 37 (18/18) ======================= q-point: ( 0.40 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 12.058 1.758 1.744) 12.310 0.893 ( 12.694 0.322 3.411) 13.149 0.994 ( 7.499 5.148 5.540) 10.650 1.085 ( -2.020 -0.055 2.332) 3.085 1.109 ( -2.807 0.040 0.697) 2.892 1.152 ( -2.924 0.514 -0.026) 2.969 1.165 ( -2.853 1.737 0.944) 3.471 1.208 ( -4.933 1.805 -0.443) 5.271 1.253 ( -1.356 -3.040 1.131) 3.515 1.266 ( 3.467 -2.569 -1.406) 4.538 1.320 ( 2.711 2.025 -3.637) 4.968 1.339 ( -2.241 -0.724 -0.588) 2.428 1.361 ( 1.132 -1.199 -1.502) 2.231 1.371 ( -2.797 0.125 -2.518) 3.766 1.407 ( -2.598 -2.138 -2.416) 4.142 1.429 ( -0.143 -2.510 -2.149) 3.307 1.469 ( -3.972 0.538 -1.023) 4.136 1.493 ( -6.251 -1.304 -2.184) 6.749 1.579 ( 5.720 1.022 -0.655) 5.847 1.616 ( 4.050 -2.132 -0.152) 4.579 1.736 ( -2.766 0.283 0.261) 2.793 1.753 ( -3.085 -0.706 -1.019) 3.325 1.805 ( 2.890 1.874 2.109) 4.039 1.834 ( -1.885 0.747 0.482) 2.085 1.842 ( 0.615 -0.049 -0.035) 0.618 1.874 ( -0.372 -2.105 -0.182) 2.145 1.960 ( 1.841 3.273 -0.134) 3.758 1.977 ( 2.731 4.989 -0.711) 5.732 1.993 ( -1.819 0.175 0.084) 1.830 2.027 ( -1.297 4.295 1.465) 4.720 2.075 ( -0.248 0.046 1.165) 1.192 2.076 ( 0.507 -0.471 0.778) 1.041 2.102 ( 2.019 -2.404 -0.550) 3.187 2.114 ( -0.089 -0.434 -1.455) 1.521 2.154 ( 1.283 -2.703 -0.858) 3.113 2.161 ( -0.725 -2.149 -1.984) 3.014 2.207 ( 3.088 2.061 -0.326) 3.727 2.246 ( -0.658 -0.256 0.376) 0.800 2.289 ( 1.626 3.047 -0.199) 3.460 2.307 ( -0.467 2.110 -1.189) 2.466 2.347 ( 0.893 2.615 1.404) 3.100 2.359 ( -0.686 -0.810 1.366) 1.730 2.379 ( -0.472 -0.989 0.836) 1.378 2.399 ( -1.127 -0.745 -0.331) 1.391 2.408 ( 2.277 -1.146 2.297) 3.432 2.420 ( 1.766 -0.998 0.383) 2.064 2.426 ( 3.155 -0.574 0.156) 3.211 2.452 ( 2.275 0.838 0.217) 2.434 2.461 ( 0.694 -2.683 -2.287) 3.593 2.476 ( 1.593 -0.901 -0.549) 1.910 2.536 ( -0.009 0.928 -0.400) 1.011 2.557 ( -3.394 2.077 0.159) 3.982 2.570 ( 0.491 -0.836 1.383) 1.689 2.586 ( -0.064 -0.762 0.081) 0.769 2.626 ( -1.861 -1.126 0.728) 2.294 2.635 ( 1.214 -0.390 1.012) 1.628 2.650 ( -1.818 0.901 -0.073) 2.030 2.660 ( -1.818 -0.382 -0.151) 1.864 2.669 ( -0.014 1.821 -0.239) 1.837 2.680 ( 0.907 0.590 0.845) 1.373 2.696 ( -0.552 -0.174 0.859) 1.036 2.723 ( -0.212 -3.209 0.960) 3.356 2.725 ( -2.217 -2.477 0.497) 3.361 2.740 ( -0.829 -0.160 1.682) 1.882 2.760 ( 0.867 0.700 0.747) 1.341 2.769 ( -0.172 -1.025 0.530) 1.167 2.792 ( 0.305 -1.869 0.944) 2.116 2.821 ( -1.806 -2.382 1.471) 3.332 2.835 ( 1.853 0.795 0.162) 2.023 2.846 ( 0.263 -0.197 -1.019) 1.071 2.864 ( 3.470 3.629 -0.433) 5.040 2.902 ( 1.413 1.518 -0.326) 2.100 2.915 ( 0.941 0.314 1.108) 1.487 2.924 ( -1.281 1.076 1.439) 2.206 2.936 ( 0.275 -0.022 -0.213) 0.348 2.955 ( 0.704 0.912 -1.225) 1.682 2.969 ( 0.295 -1.749 0.568) 1.862 2.989 ( -0.832 -0.394 0.137) 0.931 3.003 ( -2.120 2.164 0.103) 3.031 3.020 ( -2.032 -0.784 -1.161) 2.468 3.041 ( 0.184 1.864 -3.013) 3.548 3.068 ( -2.168 0.287 -1.780) 2.820 3.100 ( 1.981 1.742 -0.269) 2.652 3.135 ( 0.206 -1.317 0.563) 1.447 3.152 ( -1.180 0.018 0.366) 1.236 3.169 ( 0.146 -1.519 -0.951) 1.798 3.177 ( -2.999 -1.528 -0.192) 3.371 3.195 ( -2.736 -1.068 -1.275) 3.202 3.214 ( 1.959 -1.271 0.182) 2.343 3.228 ( 1.609 1.137 -0.156) 1.976 3.259 ( 0.973 0.540 0.622) 1.275 3.269 ( 0.196 0.658 -0.208) 0.717 3.297 ( 0.882 2.720 0.783) 2.965 3.314 ( -2.914 -2.956 -1.009) 4.271 3.315 ( -0.131 2.502 -0.998) 2.697 3.339 ( -2.221 1.450 0.374) 2.679 3.368 ( -0.988 -0.221 -0.739) 1.254 3.371 ( -1.322 -1.184 -1.010) 2.042 3.436 ( -0.269 -0.216 0.274) 0.441 3.449 ( -2.189 -1.144 0.369) 2.497 3.478 ( 0.014 0.343 -0.601) 0.692 3.490 ( 0.009 -3.068 0.282) 3.081 3.500 ( 1.433 0.375 0.162) 1.490 3.530 ( -0.313 -3.521 0.380) 3.555 3.570 ( 1.664 2.305 0.218) 2.851 3.594 ( -1.110 1.198 -0.002) 1.633 3.615 ( -0.710 -1.124 0.049) 1.330 3.630 ( -1.443 -1.791 -0.254) 2.314 3.683 ( -1.107 -1.811 0.730) 2.244 3.689 ( -1.399 -2.103 0.465) 2.568 3.706 ( -1.769 -0.539 -0.296) 1.873 3.708 ( -1.957 -0.529 0.270) 2.045 3.820 ( -1.874 1.880 0.511) 2.703 3.827 ( -2.785 2.183 0.246) 3.547 3.923 ( 0.018 -1.034 0.448) 1.127 3.948 ( -2.595 -1.842 0.452) 3.214 4.004 ( -0.269 1.304 0.897) 1.605 4.019 ( -1.709 0.311 0.508) 1.810 4.184 ( 1.734 0.312 -0.127) 1.767 4.196 ( 0.561 -0.603 0.129) 0.834 4.220 ( 2.644 0.495 0.048) 2.690 4.225 ( 2.325 -0.026 -0.154) 2.330 4.317 ( 1.500 4.405 -0.119) 4.655 4.338 ( -1.003 4.714 -0.315) 4.830 4.408 ( 1.071 -2.214 -0.335) 2.482 4.423 ( -0.612 -1.438 -0.040) 1.563 4.453 ( 2.873 2.614 0.069) 3.884 4.477 ( 0.117 0.486 0.036) 0.501 4.612 ( -0.219 0.068 -0.162) 0.281 4.619 ( -0.950 -0.520 -0.092) 1.087 4.838 ( 0.566 0.337 0.176) 0.682 4.842 ( 0.174 0.064 0.070) 0.198 5.070 ( 0.282 0.105 0.091) 0.315 5.072 ( 0.066 -0.056 0.047) 0.098 5.234 ( 3.235 -1.296 -0.463) 3.516 5.243 ( 1.961 -1.976 -0.314) 2.801 5.315 ( -0.939 -0.233 0.164) 0.981 5.320 ( -1.069 -0.507 -0.263) 1.212 5.349 ( 0.776 1.005 -0.631) 1.418 5.358 ( -0.119 0.090 -0.637) 0.655 5.387 ( 1.577 0.304 -0.265) 1.627 5.393 ( 1.158 -0.090 -0.184) 1.176 5.453 ( -0.773 0.284 0.304) 0.878 5.458 ( -1.291 -0.162 0.335) 1.344 5.491 ( -0.078 0.220 0.184) 0.297 5.497 ( -0.913 -0.344 0.329) 1.030 5.510 ( 0.056 0.944 0.295) 0.991 5.528 ( -1.457 -0.369 0.216) 1.519 5.674 ( 0.019 0.743 0.304) 0.803 5.678 ( -0.320 0.683 0.149) 0.769 5.695 ( 0.115 -0.754 0.177) 0.783 5.699 ( -0.311 -0.725 -0.096) 0.794 5.782 ( 0.227 -0.290 0.162) 0.403 5.783 ( 0.239 -0.321 0.154) 0.429 5.802 ( 0.105 0.236 0.264) 0.369 5.802 ( 0.056 0.194 0.203) 0.286 5.892 ( 0.341 0.002 -0.035) 0.342 5.897 ( -0.179 -0.373 -0.042) 0.416 6.047 ( -0.682 0.339 0.547) 0.938 6.048 ( -0.915 0.262 0.423) 1.042 6.151 ( 6.123 0.274 -0.336) 6.138 6.181 ( 4.264 -2.204 -1.641) 5.072 6.250 ( 0.837 0.318 -0.029) 0.895 6.256 ( 0.183 -0.191 -0.035) 0.267 6.360 ( -1.736 0.575 -0.729) 1.969 6.385 ( -3.260 -1.405 -1.134) 3.727 6.631 ( -0.229 0.698 -0.510) 0.894 6.635 ( -0.698 0.305 -0.462) 0.891 =================== 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 3/12600 10.0 119.299 53.303 92.532 0.000 0.000 0.000 3/12600 20.0 26.974 11.056 14.378 0.000 0.000 0.000 3/12600 30.0 10.875 4.320 5.282 0.000 0.000 0.000 3/12600 40.0 6.215 2.462 2.910 0.000 0.000 0.000 3/12600 50.0 4.269 1.697 1.962 0.000 0.000 0.000 3/12600 60.0 3.248 1.296 1.475 0.000 0.000 0.000 3/12600 70.0 2.628 1.052 1.184 0.000 0.000 0.000 3/12600 80.0 2.213 0.888 0.991 0.000 0.000 0.000 3/12600 90.0 1.916 0.770 0.854 0.000 0.000 0.000 3/12600 100.0 1.692 0.681 0.751 0.000 0.000 0.000 3/12600 110.0 1.517 0.611 0.672 0.000 0.000 0.000 3/12600 120.0 1.376 0.555 0.608 0.000 0.000 0.000 3/12600 130.0 1.260 0.508 0.555 0.000 0.000 0.000 3/12600 140.0 1.162 0.469 0.512 0.000 0.000 0.000 3/12600 150.0 1.079 0.436 0.474 0.000 0.000 0.000 3/12600 160.0 1.008 0.407 0.442 0.000 0.000 0.000 3/12600 170.0 0.945 0.382 0.415 0.000 0.000 0.000 3/12600 180.0 0.890 0.360 0.390 0.000 0.000 0.000 3/12600 190.0 0.842 0.340 0.368 0.000 0.000 0.000 3/12600 200.0 0.798 0.322 0.349 0.000 0.000 0.000 3/12600 210.0 0.759 0.306 0.332 0.000 0.000 0.000 3/12600 220.0 0.723 0.292 0.316 0.000 0.000 0.000 3/12600 230.0 0.691 0.279 0.302 0.000 0.000 0.000 3/12600 240.0 0.661 0.267 0.289 0.000 0.000 0.000 3/12600 250.0 0.634 0.256 0.277 0.000 0.000 0.000 3/12600 260.0 0.609 0.246 0.266 0.000 0.000 0.000 3/12600 270.0 0.586 0.237 0.256 0.000 0.000 0.000 3/12600 280.0 0.565 0.228 0.246 0.000 0.000 0.000 3/12600 290.0 0.545 0.220 0.238 0.000 0.000 0.000 3/12600 300.0 0.527 0.213 0.230 0.000 0.000 0.000 3/12600 310.0 0.510 0.206 0.222 0.000 0.000 0.000 3/12600 320.0 0.494 0.199 0.215 0.000 0.000 0.000 3/12600 330.0 0.478 0.193 0.208 0.000 0.000 0.000 3/12600 340.0 0.464 0.188 0.202 0.000 0.000 0.000 3/12600 350.0 0.451 0.182 0.196 0.000 0.000 0.000 3/12600 360.0 0.438 0.177 0.191 0.000 0.000 0.000 3/12600 370.0 0.426 0.172 0.186 0.000 0.000 0.000 3/12600 380.0 0.415 0.168 0.181 0.000 0.000 0.000 3/12600 390.0 0.404 0.163 0.176 0.000 0.000 0.000 3/12600 400.0 0.394 0.159 0.171 0.000 0.000 0.000 3/12600 410.0 0.384 0.155 0.167 0.000 0.000 0.000 3/12600 420.0 0.375 0.152 0.163 0.000 0.000 0.000 3/12600 430.0 0.366 0.148 0.159 0.000 0.000 0.000 3/12600 440.0 0.358 0.145 0.156 0.000 0.000 0.000 3/12600 450.0 0.350 0.141 0.152 0.000 0.000 0.000 3/12600 460.0 0.342 0.138 0.149 0.000 0.000 0.000 3/12600 470.0 0.335 0.135 0.146 0.000 0.000 0.000 3/12600 480.0 0.328 0.133 0.143 0.000 0.000 0.000 3/12600 490.0 0.321 0.130 0.140 0.000 0.000 0.000 3/12600 500.0 0.315 0.127 0.137 0.000 0.000 0.000 3/12600 510.0 0.309 0.125 0.134 0.000 0.000 0.000 3/12600 520.0 0.303 0.122 0.132 0.000 0.000 0.000 3/12600 530.0 0.297 0.120 0.129 0.000 0.000 0.000 3/12600 540.0 0.291 0.118 0.127 0.000 0.000 0.000 3/12600 550.0 0.286 0.116 0.124 0.000 0.000 0.000 3/12600 560.0 0.281 0.114 0.122 0.000 0.000 0.000 3/12600 570.0 0.276 0.112 0.120 0.000 0.000 0.000 3/12600 580.0 0.271 0.110 0.118 0.000 0.000 0.000 3/12600 590.0 0.267 0.108 0.116 0.000 0.000 0.000 3/12600 600.0 0.262 0.106 0.114 0.000 0.000 0.000 3/12600 610.0 0.258 0.104 0.112 0.000 0.000 0.000 3/12600 620.0 0.254 0.103 0.110 0.000 0.000 0.000 3/12600 630.0 0.250 0.101 0.109 0.000 0.000 0.000 3/12600 640.0 0.246 0.099 0.107 0.000 0.000 0.000 3/12600 650.0 0.242 0.098 0.105 0.000 0.000 0.000 3/12600 660.0 0.238 0.096 0.104 0.000 0.000 0.000 3/12600 670.0 0.235 0.095 0.102 0.000 0.000 0.000 3/12600 680.0 0.231 0.094 0.101 0.000 0.000 0.000 3/12600 690.0 0.228 0.092 0.099 0.000 0.000 0.000 3/12600 700.0 0.225 0.091 0.098 0.000 0.000 0.000 3/12600 710.0 0.221 0.090 0.096 0.000 0.000 0.000 3/12600 720.0 0.218 0.088 0.095 0.000 0.000 0.000 3/12600 730.0 0.215 0.087 0.094 0.000 0.000 0.000 3/12600 740.0 0.213 0.086 0.092 0.000 0.000 0.000 3/12600 750.0 0.210 0.085 0.091 0.000 0.000 0.000 3/12600 760.0 0.207 0.084 0.090 0.000 0.000 0.000 3/12600 770.0 0.204 0.083 0.089 0.000 0.000 0.000 3/12600 780.0 0.202 0.082 0.088 0.000 0.000 0.000 3/12600 790.0 0.199 0.080 0.086 0.000 0.000 0.000 3/12600 800.0 0.197 0.079 0.085 0.000 0.000 0.000 3/12600 810.0 0.194 0.078 0.084 0.000 0.000 0.000 3/12600 820.0 0.192 0.078 0.083 0.000 0.000 0.000 3/12600 830.0 0.189 0.077 0.082 0.000 0.000 0.000 3/12600 840.0 0.187 0.076 0.081 0.000 0.000 0.000 3/12600 850.0 0.185 0.075 0.080 0.000 0.000 0.000 3/12600 860.0 0.183 0.074 0.079 0.000 0.000 0.000 3/12600 870.0 0.181 0.073 0.079 0.000 0.000 0.000 3/12600 880.0 0.179 0.072 0.078 0.000 0.000 0.000 3/12600 890.0 0.177 0.071 0.077 0.000 0.000 0.000 3/12600 900.0 0.175 0.071 0.076 0.000 0.000 0.000 3/12600 910.0 0.173 0.070 0.075 0.000 0.000 0.000 3/12600 920.0 0.171 0.069 0.074 0.000 0.000 0.000 3/12600 930.0 0.169 0.068 0.073 0.000 0.000 0.000 3/12600 940.0 0.167 0.068 0.073 0.000 0.000 0.000 3/12600 950.0 0.165 0.067 0.072 0.000 0.000 0.000 3/12600 960.0 0.164 0.066 0.071 0.000 0.000 0.000 3/12600 970.0 0.162 0.066 0.070 0.000 0.000 0.000 3/12600 980.0 0.160 0.065 0.070 0.000 0.000 0.000 3/12600 990.0 0.159 0.064 0.069 0.000 0.000 0.000 3/12600 1000.0 0.157 0.064 0.068 0.000 0.000 0.000 3/12600 Thermal conductivity related properties were written into "kappa-m535.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:34:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|