----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:58:03]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.245919750000004 0.000000000000000 0.000000000000000 b 0.000000000000000 17.498302180000003 0.000000000000000 c 0.000000000000000 0.000000000000000 4.111740940000001 Atomic positions (fractional): *1 Se 0.97512330982985 0.10309640937978 0.00000000000000 78.960 2 Se 0.02487669017014 0.89690359062022 0.00000000000000 78.960 3 Se 0.47512330982986 0.39690359062022 0.50000000000000 78.960 4 Se 0.52487669017015 0.60309640937978 0.50000000000000 78.960 *5 Se 0.69048435030494 0.48045165127272 0.00000000000000 78.960 6 Se 0.30951564969507 0.51954834872728 0.00000000000000 78.960 7 Se 0.19048435030493 0.01954834872728 0.50000000000000 78.960 8 Se 0.80951564969506 0.98045165127272 0.50000000000000 78.960 *9 Se 0.88683599138583 0.38561644357874 0.50000000000000 78.960 10 Se 0.11316400861417 0.61438355642126 0.50000000000000 78.960 11 Se 0.38683599138583 0.11438355642126 0.00000000000000 78.960 12 Se 0.61316400861417 0.88561644357874 0.00000000000000 78.960 *13 Se 0.61109161347835 0.25016632131533 0.00000000000000 78.960 14 Se 0.38890838652165 0.74983367868467 0.00000000000000 78.960 15 Se 0.11109161347835 0.24983367868467 0.50000000000000 78.960 16 Se 0.88890838652165 0.75016632131533 0.50000000000000 78.960 *17 Se 0.90756967994865 0.58532884326413 0.00000000000000 78.960 18 Se 0.09243032005135 0.41467115673587 0.00000000000000 78.960 19 Se 0.40756967994865 0.91467115673587 0.50000000000000 78.960 20 Se 0.59243032005135 0.08532884326413 0.50000000000000 78.960 *21 Se 0.68257292404104 0.71428382807751 0.00000000000000 78.960 22 Se 0.31742707595896 0.28571617192249 0.00000000000000 78.960 23 Se 0.18257292404104 0.78571617192249 0.50000000000000 78.960 24 Se 0.81742707595896 0.21428382807751 0.50000000000000 78.960 *25 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 26 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 *27 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 28 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 *29 Pr 0.68620208959060 0.35404577195831 0.50000000000000 140.908 30 Pr 0.31379791040940 0.64595422804169 0.50000000000000 140.908 31 Pr 0.18620208959060 0.14595422804169 0.00000000000000 140.908 32 Pr 0.81379791040940 0.85404577195831 0.00000000000000 140.908 *33 Pr 0.74756549994234 0.10399819423040 0.00000000000000 140.908 34 Pr 0.25243450005766 0.89600180576960 0.00000000000000 140.908 35 Pr 0.24756549994234 0.39600180576960 0.50000000000000 140.908 36 Pr 0.75243450005766 0.60399819423040 0.50000000000000 140.908 *37 Pr 0.95709771411385 0.27630597948171 0.00000000000000 140.908 38 Pr 0.04290228588615 0.72369402051829 0.00000000000000 140.908 39 Pr 0.45709771411385 0.22369402051829 0.50000000000000 140.908 40 Pr 0.54290228588615 0.77630597948171 0.50000000000000 140.908 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.245919750000004 0.000000000000000 0.000000000000000 b 0.000000000000000 17.498302180000003 0.000000000000000 c 0.000000000000000 0.000000000000000 4.111740940000001 Atomic positions (fractional): *1 Se 0.97512330982985 0.10309640937978 0.00000000000000 78.960 > 1 2 Se 0.02487669017014 0.89690359062022 0.00000000000000 78.960 > 2 3 Se 0.47512330982986 0.39690359062022 0.50000000000000 78.960 > 3 4 Se 0.52487669017015 0.60309640937978 0.50000000000000 78.960 > 4 *5 Se 0.69048435030494 0.48045165127272 0.00000000000000 78.960 > 5 6 Se 0.30951564969507 0.51954834872728 0.00000000000000 78.960 > 6 7 Se 0.19048435030493 0.01954834872728 0.50000000000000 78.960 > 7 8 Se 0.80951564969506 0.98045165127272 0.50000000000000 78.960 > 8 *9 Se 0.88683599138583 0.38561644357874 0.50000000000000 78.960 > 9 10 Se 0.11316400861417 0.61438355642126 0.50000000000000 78.960 > 10 11 Se 0.38683599138583 0.11438355642126 0.00000000000000 78.960 > 11 12 Se 0.61316400861417 0.88561644357874 0.00000000000000 78.960 > 12 *13 Se 0.61109161347835 0.25016632131533 0.00000000000000 78.960 > 13 14 Se 0.38890838652165 0.74983367868467 0.00000000000000 78.960 > 14 15 Se 0.11109161347835 0.24983367868467 0.50000000000000 78.960 > 15 16 Se 0.88890838652165 0.75016632131533 0.50000000000000 78.960 > 16 *17 Se 0.90756967994865 0.58532884326413 0.00000000000000 78.960 > 17 18 Se 0.09243032005135 0.41467115673587 0.00000000000000 78.960 > 18 19 Se 0.40756967994865 0.91467115673587 0.50000000000000 78.960 > 19 20 Se 0.59243032005135 0.08532884326413 0.50000000000000 78.960 > 20 *21 Se 0.68257292404104 0.71428382807751 0.00000000000000 78.960 > 21 22 Se 0.31742707595896 0.28571617192249 0.00000000000000 78.960 > 22 23 Se 0.18257292404104 0.78571617192249 0.50000000000000 78.960 > 23 24 Se 0.81742707595896 0.21428382807751 0.50000000000000 78.960 > 24 *25 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 > 25 26 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 > 26 *27 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 27 28 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 28 *29 Pr 0.68620208959060 0.35404577195831 0.50000000000000 140.908 > 29 30 Pr 0.31379791040940 0.64595422804169 0.50000000000000 140.908 > 30 31 Pr 0.18620208959060 0.14595422804169 0.00000000000000 140.908 > 31 32 Pr 0.81379791040940 0.85404577195831 0.00000000000000 140.908 > 32 *33 Pr 0.74756549994234 0.10399819423040 0.00000000000000 140.908 > 33 34 Pr 0.25243450005766 0.89600180576960 0.00000000000000 140.908 > 34 35 Pr 0.24756549994234 0.39600180576960 0.50000000000000 140.908 > 35 36 Pr 0.75243450005766 0.60399819423040 0.50000000000000 140.908 > 36 *37 Pr 0.95709771411385 0.27630597948171 0.00000000000000 140.908 > 37 38 Pr 0.04290228588615 0.72369402051829 0.00000000000000 140.908 > 38 39 Pr 0.45709771411385 0.22369402051829 0.50000000000000 140.908 > 39 40 Pr 0.54290228588615 0.77630597948171 0.50000000000000 140.908 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.245919750000004 0.000000000000000 0.000000000000000 b 0.000000000000000 17.498302180000003 0.000000000000000 c 0.000000000000000 0.000000000000000 12.335222820000002 Atomic positions (fractional): *1 Se 0.97512330982985 0.10309640937978 0.00000000000000 78.960 > 1 2 Se 0.97512330982985 0.10309640937978 0.33333333333333 78.960 > 1 3 Se 0.97512330982985 0.10309640937978 0.66666666666667 78.960 > 1 4 Se 0.02487669017014 0.89690359062022 0.00000000000000 78.960 > 2 5 Se 0.02487669017014 0.89690359062022 0.33333333333333 78.960 > 2 6 Se 0.02487669017014 0.89690359062022 0.66666666666667 78.960 > 2 7 Se 0.47512330982986 0.39690359062022 0.16666666666667 78.960 > 3 8 Se 0.47512330982986 0.39690359062022 0.50000000000000 78.960 > 3 9 Se 0.47512330982986 0.39690359062022 0.83333333333333 78.960 > 3 10 Se 0.52487669017015 0.60309640937978 0.16666666666667 78.960 > 4 11 Se 0.52487669017015 0.60309640937978 0.50000000000000 78.960 > 4 12 Se 0.52487669017015 0.60309640937978 0.83333333333333 78.960 > 4 *13 Se 0.69048435030494 0.48045165127272 0.00000000000000 78.960 > 5 14 Se 0.69048435030494 0.48045165127272 0.33333333333333 78.960 > 5 15 Se 0.69048435030494 0.48045165127272 0.66666666666667 78.960 > 5 16 Se 0.30951564969507 0.51954834872728 0.00000000000000 78.960 > 6 17 Se 0.30951564969507 0.51954834872728 0.33333333333333 78.960 > 6 18 Se 0.30951564969507 0.51954834872728 0.66666666666667 78.960 > 6 19 Se 0.19048435030493 0.01954834872728 0.16666666666667 78.960 > 7 20 Se 0.19048435030493 0.01954834872728 0.50000000000000 78.960 > 7 21 Se 0.19048435030493 0.01954834872728 0.83333333333333 78.960 > 7 22 Se 0.80951564969506 0.98045165127272 0.16666666666667 78.960 > 8 23 Se 0.80951564969506 0.98045165127272 0.50000000000000 78.960 > 8 24 Se 0.80951564969506 0.98045165127272 0.83333333333333 78.960 > 8 *25 Se 0.88683599138583 0.38561644357874 0.16666666666667 78.960 > 9 26 Se 0.88683599138583 0.38561644357874 0.50000000000000 78.960 > 9 27 Se 0.88683599138583 0.38561644357874 0.83333333333333 78.960 > 9 28 Se 0.11316400861417 0.61438355642126 0.16666666666667 78.960 > 10 29 Se 0.11316400861417 0.61438355642126 0.50000000000000 78.960 > 10 30 Se 0.11316400861417 0.61438355642126 0.83333333333333 78.960 > 10 31 Se 0.38683599138583 0.11438355642126 0.00000000000000 78.960 > 11 32 Se 0.38683599138583 0.11438355642126 0.33333333333333 78.960 > 11 33 Se 0.38683599138583 0.11438355642126 0.66666666666667 78.960 > 11 34 Se 0.61316400861417 0.88561644357874 0.00000000000000 78.960 > 12 35 Se 0.61316400861417 0.88561644357874 0.33333333333333 78.960 > 12 36 Se 0.61316400861417 0.88561644357874 0.66666666666667 78.960 > 12 *37 Se 0.61109161347835 0.25016632131533 0.00000000000000 78.960 > 13 38 Se 0.61109161347835 0.25016632131533 0.33333333333333 78.960 > 13 39 Se 0.61109161347835 0.25016632131533 0.66666666666667 78.960 > 13 40 Se 0.38890838652165 0.74983367868467 0.00000000000000 78.960 > 14 41 Se 0.38890838652165 0.74983367868467 0.33333333333333 78.960 > 14 42 Se 0.38890838652165 0.74983367868467 0.66666666666667 78.960 > 14 43 Se 0.11109161347835 0.24983367868467 0.16666666666667 78.960 > 15 44 Se 0.11109161347835 0.24983367868467 0.50000000000000 78.960 > 15 45 Se 0.11109161347835 0.24983367868467 0.83333333333333 78.960 > 15 46 Se 0.88890838652165 0.75016632131533 0.16666666666667 78.960 > 16 47 Se 0.88890838652165 0.75016632131533 0.50000000000000 78.960 > 16 48 Se 0.88890838652165 0.75016632131533 0.83333333333333 78.960 > 16 *49 Se 0.90756967994865 0.58532884326413 0.00000000000000 78.960 > 17 50 Se 0.90756967994865 0.58532884326413 0.33333333333333 78.960 > 17 51 Se 0.90756967994865 0.58532884326413 0.66666666666667 78.960 > 17 52 Se 0.09243032005135 0.41467115673587 0.00000000000000 78.960 > 18 53 Se 0.09243032005135 0.41467115673587 0.33333333333333 78.960 > 18 54 Se 0.09243032005135 0.41467115673587 0.66666666666667 78.960 > 18 55 Se 0.40756967994865 0.91467115673587 0.16666666666667 78.960 > 19 56 Se 0.40756967994865 0.91467115673587 0.50000000000000 78.960 > 19 57 Se 0.40756967994865 0.91467115673587 0.83333333333333 78.960 > 19 58 Se 0.59243032005135 0.08532884326413 0.16666666666667 78.960 > 20 59 Se 0.59243032005135 0.08532884326413 0.50000000000000 78.960 > 20 60 Se 0.59243032005135 0.08532884326413 0.83333333333333 78.960 > 20 *61 Se 0.68257292404104 0.71428382807751 0.00000000000000 78.960 > 21 62 Se 0.68257292404104 0.71428382807751 0.33333333333333 78.960 > 21 63 Se 0.68257292404104 0.71428382807751 0.66666666666667 78.960 > 21 64 Se 0.31742707595896 0.28571617192249 0.00000000000000 78.960 > 22 65 Se 0.31742707595896 0.28571617192249 0.33333333333333 78.960 > 22 66 Se 0.31742707595896 0.28571617192249 0.66666666666667 78.960 > 22 67 Se 0.18257292404104 0.78571617192249 0.16666666666667 78.960 > 23 68 Se 0.18257292404104 0.78571617192249 0.50000000000000 78.960 > 23 69 Se 0.18257292404104 0.78571617192249 0.83333333333333 78.960 > 23 70 Se 0.81742707595896 0.21428382807751 0.16666666666667 78.960 > 24 71 Se 0.81742707595896 0.21428382807751 0.50000000000000 78.960 > 24 72 Se 0.81742707595896 0.21428382807751 0.83333333333333 78.960 > 24 *73 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 > 25 74 In 0.50000000000000 0.00000000000000 0.33333333333333 114.818 > 25 75 In 0.50000000000000 0.00000000000000 0.66666666666667 114.818 > 25 76 In 0.00000000000000 0.50000000000000 0.16666666666667 114.818 > 26 77 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 > 26 78 In 0.00000000000000 0.50000000000000 0.83333333333333 114.818 > 26 *79 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 27 80 In 0.50000000000000 0.50000000000000 0.33333333333333 114.818 > 27 81 In 0.50000000000000 0.50000000000000 0.66666666666667 114.818 > 27 82 In 0.00000000000000 0.00000000000000 0.16666666666667 114.818 > 28 83 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 28 84 In 0.00000000000000 0.00000000000000 0.83333333333333 114.818 > 28 *85 Pr 0.68620208959060 0.35404577195831 0.16666666666667 140.908 > 29 86 Pr 0.68620208959060 0.35404577195831 0.50000000000000 140.908 > 29 87 Pr 0.68620208959060 0.35404577195831 0.83333333333333 140.908 > 29 88 Pr 0.31379791040940 0.64595422804169 0.16666666666667 140.908 > 30 89 Pr 0.31379791040940 0.64595422804169 0.50000000000000 140.908 > 30 90 Pr 0.31379791040940 0.64595422804169 0.83333333333333 140.908 > 30 91 Pr 0.18620208959060 0.14595422804169 0.00000000000000 140.908 > 31 92 Pr 0.18620208959060 0.14595422804169 0.33333333333333 140.908 > 31 93 Pr 0.18620208959060 0.14595422804169 0.66666666666667 140.908 > 31 94 Pr 0.81379791040940 0.85404577195831 0.00000000000000 140.908 > 32 95 Pr 0.81379791040940 0.85404577195831 0.33333333333333 140.908 > 32 96 Pr 0.81379791040940 0.85404577195831 0.66666666666667 140.908 > 32 *97 Pr 0.74756549994234 0.10399819423040 0.00000000000000 140.908 > 33 98 Pr 0.74756549994234 0.10399819423040 0.33333333333333 140.908 > 33 99 Pr 0.74756549994234 0.10399819423040 0.66666666666667 140.908 > 33 100 Pr 0.25243450005766 0.89600180576960 0.00000000000000 140.908 > 34 101 Pr 0.25243450005766 0.89600180576960 0.33333333333333 140.908 > 34 102 Pr 0.25243450005766 0.89600180576960 0.66666666666667 140.908 > 34 103 Pr 0.24756549994234 0.39600180576960 0.16666666666667 140.908 > 35 104 Pr 0.24756549994234 0.39600180576960 0.50000000000000 140.908 > 35 105 Pr 0.24756549994234 0.39600180576960 0.83333333333333 140.908 > 35 106 Pr 0.75243450005766 0.60399819423040 0.16666666666667 140.908 > 36 107 Pr 0.75243450005766 0.60399819423040 0.50000000000000 140.908 > 36 108 Pr 0.75243450005766 0.60399819423040 0.83333333333333 140.908 > 36 *109 Pr 0.95709771411385 0.27630597948171 0.00000000000000 140.908 > 37 110 Pr 0.95709771411385 0.27630597948171 0.33333333333333 140.908 > 37 111 Pr 0.95709771411385 0.27630597948171 0.66666666666667 140.908 > 37 112 Pr 0.04290228588615 0.72369402051829 0.00000000000000 140.908 > 38 113 Pr 0.04290228588615 0.72369402051829 0.33333333333333 140.908 > 38 114 Pr 0.04290228588615 0.72369402051829 0.66666666666667 140.908 > 38 115 Pr 0.45709771411385 0.22369402051829 0.16666666666667 140.908 > 39 116 Pr 0.45709771411385 0.22369402051829 0.50000000000000 140.908 > 39 117 Pr 0.45709771411385 0.22369402051829 0.83333333333333 140.908 > 39 118 Pr 0.54290228588615 0.77630597948171 0.16666666666667 140.908 > 40 119 Pr 0.54290228588615 0.77630597948171 0.50000000000000 140.908 > 40 120 Pr 0.54290228588615 0.77630597948171 0.83333333333333 140.908 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.5090620 0.0000000 0.0000000 0.0000000 13.4156987 0.0000000 0.0000000 0.0000000 11.0249010 -------------------------- Born effective charges -------------------------- 1 Se -2.3799512 -0.0391777 0.0000000 -0.1133333 -2.5614325 0.0000000 0.0000000 0.0000000 -2.1142067 2 Se -2.3799512 -0.0391777 0.0000000 -0.1133333 -2.5614325 0.0000000 0.0000000 0.0000000 -2.1142067 3 Se -2.3799512 0.0391777 0.0000000 0.1133333 -2.5614325 0.0000000 0.0000000 0.0000000 -2.1142067 4 Se -2.3799512 0.0391777 0.0000000 0.1133333 -2.5614325 0.0000000 0.0000000 0.0000000 -2.1142067 5 Se -1.9734652 -0.2037938 0.0000000 -0.1269484 -3.9033645 0.0000000 0.0000000 0.0000000 -3.2184545 6 Se -1.9734652 -0.2037938 0.0000000 -0.1269484 -3.9033645 0.0000000 0.0000000 0.0000000 -3.2184545 7 Se -1.9734652 0.2037938 0.0000000 0.1269484 -3.9033645 0.0000000 0.0000000 0.0000000 -3.2184545 8 Se -1.9734652 0.2037938 0.0000000 0.1269484 -3.9033645 0.0000000 0.0000000 0.0000000 -3.2184545 9 Se -2.9779301 0.6298875 0.0000000 -0.3176730 -1.8948277 0.0000000 0.0000000 0.0000000 -2.0162770 10 Se -2.9779301 0.6298875 0.0000000 -0.3176730 -1.8948277 0.0000000 0.0000000 0.0000000 -2.0162770 11 Se -2.9779301 -0.6298875 0.0000000 0.3176730 -1.8948277 0.0000000 0.0000000 0.0000000 -2.0162770 12 Se -2.9779301 -0.6298875 0.0000000 0.3176730 -1.8948277 0.0000000 0.0000000 0.0000000 -2.0162770 13 Se -2.3733076 -0.4970107 0.0000000 -0.6265206 -2.8340879 0.0000000 0.0000000 0.0000000 -3.5559986 14 Se -2.3733076 -0.4970107 0.0000000 -0.6265206 -2.8340879 0.0000000 0.0000000 0.0000000 -3.5559986 15 Se -2.3733076 0.4970107 0.0000000 0.6265206 -2.8340879 0.0000000 0.0000000 0.0000000 -3.5559986 16 Se -2.3733076 0.4970107 0.0000000 0.6265206 -2.8340879 0.0000000 0.0000000 0.0000000 -3.5559986 17 Se -2.9588085 0.1530425 0.0000000 0.8408326 -2.1936678 0.0000000 0.0000000 0.0000000 -3.0405004 18 Se -2.9588085 0.1530425 0.0000000 0.8408326 -2.1936678 0.0000000 0.0000000 0.0000000 -3.0405004 19 Se -2.9588085 -0.1530425 0.0000000 -0.8408326 -2.1936678 0.0000000 0.0000000 0.0000000 -3.0405004 20 Se -2.9588085 -0.1530425 0.0000000 -0.8408326 -2.1936678 0.0000000 0.0000000 0.0000000 -3.0405004 21 Se -2.0879942 0.6876759 0.0000000 0.7247067 -3.3842924 0.0000000 0.0000000 0.0000000 -3.0649658 22 Se -2.0879942 0.6876759 0.0000000 0.7247067 -3.3842924 0.0000000 0.0000000 0.0000000 -3.0649658 23 Se -2.0879942 -0.6876759 0.0000000 -0.7247067 -3.3842924 0.0000000 0.0000000 0.0000000 -3.0649658 24 Se -2.0879942 -0.6876759 0.0000000 -0.7247067 -3.3842924 0.0000000 0.0000000 0.0000000 -3.0649658 25 In 3.3004982 0.6541026 0.0000000 0.3150900 4.6764731 0.0000000 0.0000000 0.0000000 4.4374535 26 In 3.3004982 -0.6541026 0.0000000 -0.3150900 4.6764731 0.0000000 0.0000000 0.0000000 4.4374535 27 In 3.3258953 -0.1383519 0.0000000 -0.1593984 3.6696437 0.0000000 0.0000000 0.0000000 4.3196044 28 In 3.3258953 0.1383519 0.0000000 0.1593984 3.6696437 0.0000000 0.0000000 0.0000000 4.3196044 29 Pr 4.2539747 -0.1786069 0.0000000 0.1945252 4.5575236 0.0000000 0.0000000 0.0000000 4.0109197 30 Pr 4.2539747 -0.1786069 0.0000000 0.1945252 4.5575236 0.0000000 0.0000000 0.0000000 4.0109197 31 Pr 4.2539747 0.1786069 0.0000000 -0.1945252 4.5575236 0.0000000 0.0000000 0.0000000 4.0109197 32 Pr 4.2539747 0.1786069 0.0000000 -0.1945252 4.5575236 0.0000000 0.0000000 0.0000000 4.0109197 33 Pr 4.2377146 -0.0561101 0.0000000 0.4302720 4.4986285 0.0000000 0.0000000 0.0000000 4.6157477 34 Pr 4.2377146 -0.0561101 0.0000000 0.4302720 4.4986285 0.0000000 0.0000000 0.0000000 4.6157477 35 Pr 4.2377146 0.0561101 0.0000000 -0.4302720 4.4986285 0.0000000 0.0000000 0.0000000 4.6157477 36 Pr 4.2377146 0.0561101 0.0000000 -0.4302720 4.4986285 0.0000000 0.0000000 0.0000000 4.6157477 37 Pr 2.9465707 -0.1372951 0.0000000 -0.1472797 3.5424623 0.0000000 0.0000000 0.0000000 4.0052067 38 Pr 2.9465707 -0.1372951 0.0000000 -0.1472797 3.5424623 0.0000000 0.0000000 0.0000000 4.0052067 39 Pr 2.9465707 0.1372951 0.0000000 0.1472797 3.5424623 0.0000000 0.0000000 0.0000000 4.0052067 40 Pr 2.9465707 0.1372951 0.0000000 0.1472797 3.5424623 0.0000000 0.0000000 0.0000000 4.0052067 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 360/360 Permutation basis: 21900/21900 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2932 Number of blocks in projector: 2932 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: 808 Use submatrix version of eigh solver. (1) Block: 500 / 808 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 808 / 808 (1) 287 eigenvectors found. (1) Complementary block size: 43 (1) Compute compressed projector. (1) Use standard solver. (1) 21 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 444 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 444 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 444 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 396 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 396 Use standard eigh solver. Tree of FC basis block matrices: - (2932, 2877), data: False |-- (396, 396), data: True |-- (396, 396), data: True |-- (444, 433), data: True |-- (444, 433), data: True |-- (444, 433), data: True |-- (808, 786), data: False |-- (808, 21), data: (808, 43) @ (43, 21) |-- (308, 287), data: True |-- (500, 478), data: False |-- (500, 22), data: (500, 44) @ (44, 22) |-- (250, 228), data: True |-- (250, 228), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 640 - Time: 0.727 Solver_block: 200 / 640 - Time: 0.652 Solver_block: 300 / 640 - Time: 0.650 Solver_block: 400 / 640 - Time: 0.647 Solver_block: 500 / 640 - Time: 0.653 Solver_block: 600 / 640 - Time: 0.653 Solver_block: 640 / 640 - Time: 0.335 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.443 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 360/360 Permutation basis: 21900/21900 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2932 Number of blocks in projector: 2932 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: 808 Use submatrix version of eigh solver. (1) Block: 500 / 808 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 808 / 808 (1) 287 eigenvectors found. (1) Complementary block size: 43 (1) Compute compressed projector. (1) Use standard solver. (1) 21 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 444 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 444 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 444 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 396 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 396 Use standard eigh solver. Tree of FC basis block matrices: - (2932, 2877), data: False |-- (396, 396), data: True |-- (396, 396), data: True |-- (444, 433), data: True |-- (444, 433), data: True |-- (444, 433), data: True |-- (808, 786), data: False |-- (808, 21), data: (808, 43) @ (43, 21) |-- (308, 287), data: True |-- (500, 478), data: False |-- (500, 22), data: (500, 44) @ (44, 22) |-- (250, 228), data: True |-- (250, 228), 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 04:58:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:58:32]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.245919750000004 0.000000000000000 0.000000000000000 b 0.000000000000000 17.498302180000003 0.000000000000000 c 0.000000000000000 0.000000000000000 4.111740940000001 Atomic positions (fractional): 1 Se 0.97512330982985 0.10309640937978 0.00000000000000 78.960 2 Se 0.02487669017014 0.89690359062022 0.00000000000000 78.960 3 Se 0.47512330982986 0.39690359062022 0.50000000000000 78.960 4 Se 0.52487669017015 0.60309640937978 0.50000000000000 78.960 5 Se 0.69048435030494 0.48045165127272 0.00000000000000 78.960 6 Se 0.30951564969507 0.51954834872728 0.00000000000000 78.960 7 Se 0.19048435030493 0.01954834872728 0.50000000000000 78.960 8 Se 0.80951564969506 0.98045165127272 0.50000000000000 78.960 9 Se 0.88683599138583 0.38561644357874 0.50000000000000 78.960 10 Se 0.11316400861417 0.61438355642126 0.50000000000000 78.960 11 Se 0.38683599138583 0.11438355642126 0.00000000000000 78.960 12 Se 0.61316400861417 0.88561644357874 0.00000000000000 78.960 13 Se 0.61109161347835 0.25016632131533 0.00000000000000 78.960 14 Se 0.38890838652165 0.74983367868467 0.00000000000000 78.960 15 Se 0.11109161347835 0.24983367868467 0.50000000000000 78.960 16 Se 0.88890838652165 0.75016632131533 0.50000000000000 78.960 17 Se 0.90756967994865 0.58532884326413 0.00000000000000 78.960 18 Se 0.09243032005135 0.41467115673587 0.00000000000000 78.960 19 Se 0.40756967994865 0.91467115673587 0.50000000000000 78.960 20 Se 0.59243032005135 0.08532884326413 0.50000000000000 78.960 21 Se 0.68257292404104 0.71428382807751 0.00000000000000 78.960 22 Se 0.31742707595896 0.28571617192249 0.00000000000000 78.960 23 Se 0.18257292404104 0.78571617192249 0.50000000000000 78.960 24 Se 0.81742707595896 0.21428382807751 0.50000000000000 78.960 25 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 26 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 27 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 28 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 29 Pr 0.68620208959060 0.35404577195831 0.50000000000000 140.908 30 Pr 0.31379791040940 0.64595422804169 0.50000000000000 140.908 31 Pr 0.18620208959060 0.14595422804169 0.00000000000000 140.908 32 Pr 0.81379791040940 0.85404577195831 0.00000000000000 140.908 33 Pr 0.74756549994234 0.10399819423040 0.00000000000000 140.908 34 Pr 0.25243450005766 0.89600180576960 0.00000000000000 140.908 35 Pr 0.24756549994234 0.39600180576960 0.50000000000000 140.908 36 Pr 0.75243450005766 0.60399819423040 0.50000000000000 140.908 37 Pr 0.95709771411385 0.27630597948171 0.00000000000000 140.908 38 Pr 0.04290228588615 0.72369402051829 0.00000000000000 140.908 39 Pr 0.45709771411385 0.22369402051829 0.50000000000000 140.908 40 Pr 0.54290228588615 0.77630597948171 0.50000000000000 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.245919750000004 0.000000000000000 0.000000000000000 b 0.000000000000000 17.498302180000003 0.000000000000000 c 0.000000000000000 0.000000000000000 12.335222820000002 Atomic positions (fractional): 1 Se 0.97512330982985 0.10309640937978 0.00000000000000 78.960 > 1 2 Se 0.97512330982985 0.10309640937978 0.33333333333333 78.960 > 1 3 Se 0.97512330982985 0.10309640937978 0.66666666666667 78.960 > 1 4 Se 0.02487669017014 0.89690359062022 0.00000000000000 78.960 > 4 5 Se 0.02487669017014 0.89690359062022 0.33333333333333 78.960 > 4 6 Se 0.02487669017014 0.89690359062022 0.66666666666667 78.960 > 4 7 Se 0.47512330982986 0.39690359062022 0.16666666666667 78.960 > 7 8 Se 0.47512330982986 0.39690359062022 0.50000000000000 78.960 > 7 9 Se 0.47512330982986 0.39690359062022 0.83333333333333 78.960 > 7 10 Se 0.52487669017015 0.60309640937978 0.16666666666667 78.960 > 10 11 Se 0.52487669017015 0.60309640937978 0.50000000000000 78.960 > 10 12 Se 0.52487669017015 0.60309640937978 0.83333333333333 78.960 > 10 13 Se 0.69048435030494 0.48045165127272 0.00000000000000 78.960 > 13 14 Se 0.69048435030494 0.48045165127272 0.33333333333333 78.960 > 13 15 Se 0.69048435030494 0.48045165127272 0.66666666666667 78.960 > 13 16 Se 0.30951564969507 0.51954834872728 0.00000000000000 78.960 > 16 17 Se 0.30951564969507 0.51954834872728 0.33333333333333 78.960 > 16 18 Se 0.30951564969507 0.51954834872728 0.66666666666667 78.960 > 16 19 Se 0.19048435030493 0.01954834872728 0.16666666666667 78.960 > 19 20 Se 0.19048435030493 0.01954834872728 0.50000000000000 78.960 > 19 21 Se 0.19048435030493 0.01954834872728 0.83333333333333 78.960 > 19 22 Se 0.80951564969506 0.98045165127272 0.16666666666667 78.960 > 22 23 Se 0.80951564969506 0.98045165127272 0.50000000000000 78.960 > 22 24 Se 0.80951564969506 0.98045165127272 0.83333333333333 78.960 > 22 25 Se 0.88683599138583 0.38561644357874 0.16666666666667 78.960 > 25 26 Se 0.88683599138583 0.38561644357874 0.50000000000000 78.960 > 25 27 Se 0.88683599138583 0.38561644357874 0.83333333333333 78.960 > 25 28 Se 0.11316400861417 0.61438355642126 0.16666666666667 78.960 > 28 29 Se 0.11316400861417 0.61438355642126 0.50000000000000 78.960 > 28 30 Se 0.11316400861417 0.61438355642126 0.83333333333333 78.960 > 28 31 Se 0.38683599138583 0.11438355642126 0.00000000000000 78.960 > 31 32 Se 0.38683599138583 0.11438355642126 0.33333333333333 78.960 > 31 33 Se 0.38683599138583 0.11438355642126 0.66666666666667 78.960 > 31 34 Se 0.61316400861417 0.88561644357874 0.00000000000000 78.960 > 34 35 Se 0.61316400861417 0.88561644357874 0.33333333333333 78.960 > 34 36 Se 0.61316400861417 0.88561644357874 0.66666666666667 78.960 > 34 37 Se 0.61109161347835 0.25016632131533 0.00000000000000 78.960 > 37 38 Se 0.61109161347835 0.25016632131533 0.33333333333333 78.960 > 37 39 Se 0.61109161347835 0.25016632131533 0.66666666666667 78.960 > 37 40 Se 0.38890838652165 0.74983367868467 0.00000000000000 78.960 > 40 41 Se 0.38890838652165 0.74983367868467 0.33333333333333 78.960 > 40 42 Se 0.38890838652165 0.74983367868467 0.66666666666667 78.960 > 40 43 Se 0.11109161347835 0.24983367868467 0.16666666666667 78.960 > 43 44 Se 0.11109161347835 0.24983367868467 0.50000000000000 78.960 > 43 45 Se 0.11109161347835 0.24983367868467 0.83333333333333 78.960 > 43 46 Se 0.88890838652165 0.75016632131533 0.16666666666667 78.960 > 46 47 Se 0.88890838652165 0.75016632131533 0.50000000000000 78.960 > 46 48 Se 0.88890838652165 0.75016632131533 0.83333333333333 78.960 > 46 49 Se 0.90756967994865 0.58532884326413 0.00000000000000 78.960 > 49 50 Se 0.90756967994865 0.58532884326413 0.33333333333333 78.960 > 49 51 Se 0.90756967994865 0.58532884326413 0.66666666666667 78.960 > 49 52 Se 0.09243032005135 0.41467115673587 0.00000000000000 78.960 > 52 53 Se 0.09243032005135 0.41467115673587 0.33333333333333 78.960 > 52 54 Se 0.09243032005135 0.41467115673587 0.66666666666667 78.960 > 52 55 Se 0.40756967994865 0.91467115673587 0.16666666666667 78.960 > 55 56 Se 0.40756967994865 0.91467115673587 0.50000000000000 78.960 > 55 57 Se 0.40756967994865 0.91467115673587 0.83333333333333 78.960 > 55 58 Se 0.59243032005135 0.08532884326413 0.16666666666667 78.960 > 58 59 Se 0.59243032005135 0.08532884326413 0.50000000000000 78.960 > 58 60 Se 0.59243032005135 0.08532884326413 0.83333333333333 78.960 > 58 61 Se 0.68257292404104 0.71428382807751 0.00000000000000 78.960 > 61 62 Se 0.68257292404104 0.71428382807751 0.33333333333333 78.960 > 61 63 Se 0.68257292404104 0.71428382807751 0.66666666666667 78.960 > 61 64 Se 0.31742707595896 0.28571617192249 0.00000000000000 78.960 > 64 65 Se 0.31742707595896 0.28571617192249 0.33333333333333 78.960 > 64 66 Se 0.31742707595896 0.28571617192249 0.66666666666667 78.960 > 64 67 Se 0.18257292404104 0.78571617192249 0.16666666666667 78.960 > 67 68 Se 0.18257292404104 0.78571617192249 0.50000000000000 78.960 > 67 69 Se 0.18257292404104 0.78571617192249 0.83333333333333 78.960 > 67 70 Se 0.81742707595896 0.21428382807751 0.16666666666667 78.960 > 70 71 Se 0.81742707595896 0.21428382807751 0.50000000000000 78.960 > 70 72 Se 0.81742707595896 0.21428382807751 0.83333333333333 78.960 > 70 73 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 > 73 74 In 0.50000000000000 0.00000000000000 0.33333333333333 114.818 > 73 75 In 0.50000000000000 0.00000000000000 0.66666666666667 114.818 > 73 76 In 0.00000000000000 0.50000000000000 0.16666666666667 114.818 > 76 77 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 > 76 78 In 0.00000000000000 0.50000000000000 0.83333333333333 114.818 > 76 79 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 79 80 In 0.50000000000000 0.50000000000000 0.33333333333333 114.818 > 79 81 In 0.50000000000000 0.50000000000000 0.66666666666667 114.818 > 79 82 In 0.00000000000000 0.00000000000000 0.16666666666667 114.818 > 82 83 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 82 84 In 0.00000000000000 0.00000000000000 0.83333333333333 114.818 > 82 85 Pr 0.68620208959060 0.35404577195831 0.16666666666667 140.908 > 85 86 Pr 0.68620208959060 0.35404577195831 0.50000000000000 140.908 > 85 87 Pr 0.68620208959060 0.35404577195831 0.83333333333333 140.908 > 85 88 Pr 0.31379791040940 0.64595422804169 0.16666666666667 140.908 > 88 89 Pr 0.31379791040940 0.64595422804169 0.50000000000000 140.908 > 88 90 Pr 0.31379791040940 0.64595422804169 0.83333333333333 140.908 > 88 91 Pr 0.18620208959060 0.14595422804169 0.00000000000000 140.908 > 91 92 Pr 0.18620208959060 0.14595422804169 0.33333333333333 140.908 > 91 93 Pr 0.18620208959060 0.14595422804169 0.66666666666667 140.908 > 91 94 Pr 0.81379791040940 0.85404577195831 0.00000000000000 140.908 > 94 95 Pr 0.81379791040940 0.85404577195831 0.33333333333333 140.908 > 94 96 Pr 0.81379791040940 0.85404577195831 0.66666666666667 140.908 > 94 97 Pr 0.74756549994234 0.10399819423040 0.00000000000000 140.908 > 97 98 Pr 0.74756549994234 0.10399819423040 0.33333333333333 140.908 > 97 99 Pr 0.74756549994234 0.10399819423040 0.66666666666667 140.908 > 97 100 Pr 0.25243450005766 0.89600180576960 0.00000000000000 140.908 > 100 101 Pr 0.25243450005766 0.89600180576960 0.33333333333333 140.908 > 100 102 Pr 0.25243450005766 0.89600180576960 0.66666666666667 140.908 > 100 103 Pr 0.24756549994234 0.39600180576960 0.16666666666667 140.908 > 103 104 Pr 0.24756549994234 0.39600180576960 0.50000000000000 140.908 > 103 105 Pr 0.24756549994234 0.39600180576960 0.83333333333333 140.908 > 103 106 Pr 0.75243450005766 0.60399819423040 0.16666666666667 140.908 > 106 107 Pr 0.75243450005766 0.60399819423040 0.50000000000000 140.908 > 106 108 Pr 0.75243450005766 0.60399819423040 0.83333333333333 140.908 > 106 109 Pr 0.95709771411385 0.27630597948171 0.00000000000000 140.908 > 109 110 Pr 0.95709771411385 0.27630597948171 0.33333333333333 140.908 > 109 111 Pr 0.95709771411385 0.27630597948171 0.66666666666667 140.908 > 109 112 Pr 0.04290228588615 0.72369402051829 0.00000000000000 140.908 > 112 113 Pr 0.04290228588615 0.72369402051829 0.33333333333333 140.908 > 112 114 Pr 0.04290228588615 0.72369402051829 0.66666666666667 140.908 > 112 115 Pr 0.45709771411385 0.22369402051829 0.16666666666667 140.908 > 115 116 Pr 0.45709771411385 0.22369402051829 0.50000000000000 140.908 > 115 117 Pr 0.45709771411385 0.22369402051829 0.83333333333333 140.908 > 115 118 Pr 0.54290228588615 0.77630597948171 0.16666666666667 140.908 > 118 119 Pr 0.54290228588615 0.77630597948171 0.50000000000000 140.908 > 118 120 Pr 0.54290228588615 0.77630597948171 0.83333333333333 140.908 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.5090620 0.0000000 0.0000000 0.0000000 13.4156987 0.0000000 0.0000000 0.0000000 11.0249010 -------------------------- Born effective charges -------------------------- 1 Se -2.3799512 -0.0391777 0.0000000 -0.1133333 -2.5614325 0.0000000 0.0000000 0.0000000 -2.1142067 2 Se -2.3799512 -0.0391777 0.0000000 -0.1133333 -2.5614325 0.0000000 0.0000000 0.0000000 -2.1142067 3 Se -2.3799512 0.0391777 0.0000000 0.1133333 -2.5614325 0.0000000 0.0000000 0.0000000 -2.1142067 4 Se -2.3799512 0.0391777 0.0000000 0.1133333 -2.5614325 0.0000000 0.0000000 0.0000000 -2.1142067 5 Se -1.9734652 -0.2037938 0.0000000 -0.1269484 -3.9033645 0.0000000 0.0000000 0.0000000 -3.2184545 6 Se -1.9734652 -0.2037938 0.0000000 -0.1269484 -3.9033645 0.0000000 0.0000000 0.0000000 -3.2184545 7 Se -1.9734652 0.2037938 0.0000000 0.1269484 -3.9033645 0.0000000 0.0000000 0.0000000 -3.2184545 8 Se -1.9734652 0.2037938 0.0000000 0.1269484 -3.9033645 0.0000000 0.0000000 0.0000000 -3.2184545 9 Se -2.9779301 0.6298875 0.0000000 -0.3176730 -1.8948277 0.0000000 0.0000000 0.0000000 -2.0162770 10 Se -2.9779301 0.6298875 0.0000000 -0.3176730 -1.8948277 0.0000000 0.0000000 0.0000000 -2.0162770 11 Se -2.9779301 -0.6298875 0.0000000 0.3176730 -1.8948277 0.0000000 0.0000000 0.0000000 -2.0162770 12 Se -2.9779301 -0.6298875 0.0000000 0.3176730 -1.8948277 0.0000000 0.0000000 0.0000000 -2.0162770 13 Se -2.3733076 -0.4970107 0.0000000 -0.6265206 -2.8340879 0.0000000 0.0000000 0.0000000 -3.5559986 14 Se -2.3733076 -0.4970107 0.0000000 -0.6265206 -2.8340879 0.0000000 0.0000000 0.0000000 -3.5559986 15 Se -2.3733076 0.4970107 0.0000000 0.6265206 -2.8340879 0.0000000 0.0000000 0.0000000 -3.5559986 16 Se -2.3733076 0.4970107 0.0000000 0.6265206 -2.8340879 0.0000000 0.0000000 0.0000000 -3.5559986 17 Se -2.9588085 0.1530425 0.0000000 0.8408326 -2.1936678 0.0000000 0.0000000 0.0000000 -3.0405004 18 Se -2.9588085 0.1530425 0.0000000 0.8408326 -2.1936678 0.0000000 0.0000000 0.0000000 -3.0405004 19 Se -2.9588085 -0.1530425 0.0000000 -0.8408326 -2.1936678 0.0000000 0.0000000 0.0000000 -3.0405004 20 Se -2.9588085 -0.1530425 0.0000000 -0.8408326 -2.1936678 0.0000000 0.0000000 0.0000000 -3.0405004 21 Se -2.0879942 0.6876759 0.0000000 0.7247067 -3.3842924 0.0000000 0.0000000 0.0000000 -3.0649658 22 Se -2.0879942 0.6876759 0.0000000 0.7247067 -3.3842924 0.0000000 0.0000000 0.0000000 -3.0649658 23 Se -2.0879942 -0.6876759 0.0000000 -0.7247067 -3.3842924 0.0000000 0.0000000 0.0000000 -3.0649658 24 Se -2.0879942 -0.6876759 0.0000000 -0.7247067 -3.3842924 0.0000000 0.0000000 0.0000000 -3.0649658 25 In 3.3004982 0.6541026 0.0000000 0.3150900 4.6764731 0.0000000 0.0000000 0.0000000 4.4374535 26 In 3.3004982 -0.6541026 0.0000000 -0.3150900 4.6764731 0.0000000 0.0000000 0.0000000 4.4374535 27 In 3.3258953 -0.1383519 0.0000000 -0.1593984 3.6696437 0.0000000 0.0000000 0.0000000 4.3196044 28 In 3.3258953 0.1383519 0.0000000 0.1593984 3.6696437 0.0000000 0.0000000 0.0000000 4.3196044 29 Pr 4.2539747 -0.1786069 0.0000000 0.1945252 4.5575236 0.0000000 0.0000000 0.0000000 4.0109197 30 Pr 4.2539747 -0.1786069 0.0000000 0.1945252 4.5575236 0.0000000 0.0000000 0.0000000 4.0109197 31 Pr 4.2539747 0.1786069 0.0000000 -0.1945252 4.5575236 0.0000000 0.0000000 0.0000000 4.0109197 32 Pr 4.2539747 0.1786069 0.0000000 -0.1945252 4.5575236 0.0000000 0.0000000 0.0000000 4.0109197 33 Pr 4.2377146 -0.0561101 0.0000000 0.4302720 4.4986285 0.0000000 0.0000000 0.0000000 4.6157477 34 Pr 4.2377146 -0.0561101 0.0000000 0.4302720 4.4986285 0.0000000 0.0000000 0.0000000 4.6157477 35 Pr 4.2377146 0.0561101 0.0000000 -0.4302720 4.4986285 0.0000000 0.0000000 0.0000000 4.6157477 36 Pr 4.2377146 0.0561101 0.0000000 -0.4302720 4.4986285 0.0000000 0.0000000 0.0000000 4.6157477 37 Pr 2.9465707 -0.1372951 0.0000000 -0.1472797 3.5424623 0.0000000 0.0000000 0.0000000 4.0052067 38 Pr 2.9465707 -0.1372951 0.0000000 -0.1472797 3.5424623 0.0000000 0.0000000 0.0000000 4.0052067 39 Pr 2.9465707 0.1372951 0.0000000 0.1472797 3.5424623 0.0000000 0.0000000 0.0000000 4.0052067 40 Pr 2.9465707 0.1372951 0.0000000 0.1472797 3.5424623 0.0000000 0.0000000 0.0000000 4.0052067 ---------------------------------------------------------------------------- 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[ 13, 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[ 37, 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[ 61, 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[ 79, 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[ 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[ 109, 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 (xyy) 0.00000000 (xyy) 0.00000000 (xyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:59:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:59:06]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.245919750000004 0.000000000000000 0.000000000000000 b 0.000000000000000 17.498302180000003 0.000000000000000 c 0.000000000000000 0.000000000000000 4.111740940000001 Atomic positions (fractional): 1 Se 0.97512330982985 0.10309640937978 0.00000000000000 78.960 2 Se 0.02487669017014 0.89690359062022 0.00000000000000 78.960 3 Se 0.47512330982986 0.39690359062022 0.50000000000000 78.960 4 Se 0.52487669017015 0.60309640937978 0.50000000000000 78.960 5 Se 0.69048435030494 0.48045165127272 0.00000000000000 78.960 6 Se 0.30951564969507 0.51954834872728 0.00000000000000 78.960 7 Se 0.19048435030493 0.01954834872728 0.50000000000000 78.960 8 Se 0.80951564969506 0.98045165127272 0.50000000000000 78.960 9 Se 0.88683599138583 0.38561644357874 0.50000000000000 78.960 10 Se 0.11316400861417 0.61438355642126 0.50000000000000 78.960 11 Se 0.38683599138583 0.11438355642126 0.00000000000000 78.960 12 Se 0.61316400861417 0.88561644357874 0.00000000000000 78.960 13 Se 0.61109161347835 0.25016632131533 0.00000000000000 78.960 14 Se 0.38890838652165 0.74983367868467 0.00000000000000 78.960 15 Se 0.11109161347835 0.24983367868467 0.50000000000000 78.960 16 Se 0.88890838652165 0.75016632131533 0.50000000000000 78.960 17 Se 0.90756967994865 0.58532884326413 0.00000000000000 78.960 18 Se 0.09243032005135 0.41467115673587 0.00000000000000 78.960 19 Se 0.40756967994865 0.91467115673587 0.50000000000000 78.960 20 Se 0.59243032005135 0.08532884326413 0.50000000000000 78.960 21 Se 0.68257292404104 0.71428382807751 0.00000000000000 78.960 22 Se 0.31742707595896 0.28571617192249 0.00000000000000 78.960 23 Se 0.18257292404104 0.78571617192249 0.50000000000000 78.960 24 Se 0.81742707595896 0.21428382807751 0.50000000000000 78.960 25 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 26 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 27 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 28 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 29 Pr 0.68620208959060 0.35404577195831 0.50000000000000 140.908 30 Pr 0.31379791040940 0.64595422804169 0.50000000000000 140.908 31 Pr 0.18620208959060 0.14595422804169 0.00000000000000 140.908 32 Pr 0.81379791040940 0.85404577195831 0.00000000000000 140.908 33 Pr 0.74756549994234 0.10399819423040 0.00000000000000 140.908 34 Pr 0.25243450005766 0.89600180576960 0.00000000000000 140.908 35 Pr 0.24756549994234 0.39600180576960 0.50000000000000 140.908 36 Pr 0.75243450005766 0.60399819423040 0.50000000000000 140.908 37 Pr 0.95709771411385 0.27630597948171 0.00000000000000 140.908 38 Pr 0.04290228588615 0.72369402051829 0.00000000000000 140.908 39 Pr 0.45709771411385 0.22369402051829 0.50000000000000 140.908 40 Pr 0.54290228588615 0.77630597948171 0.50000000000000 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.245919750000004 0.000000000000000 0.000000000000000 b 0.000000000000000 17.498302180000003 0.000000000000000 c 0.000000000000000 0.000000000000000 12.335222820000002 Atomic positions (fractional): 1 Se 0.97512330982985 0.10309640937978 0.00000000000000 78.960 > 1 2 Se 0.97512330982985 0.10309640937978 0.33333333333333 78.960 > 1 3 Se 0.97512330982985 0.10309640937978 0.66666666666667 78.960 > 1 4 Se 0.02487669017014 0.89690359062022 0.00000000000000 78.960 > 4 5 Se 0.02487669017014 0.89690359062022 0.33333333333333 78.960 > 4 6 Se 0.02487669017014 0.89690359062022 0.66666666666667 78.960 > 4 7 Se 0.47512330982986 0.39690359062022 0.16666666666667 78.960 > 7 8 Se 0.47512330982986 0.39690359062022 0.50000000000000 78.960 > 7 9 Se 0.47512330982986 0.39690359062022 0.83333333333333 78.960 > 7 10 Se 0.52487669017015 0.60309640937978 0.16666666666667 78.960 > 10 11 Se 0.52487669017015 0.60309640937978 0.50000000000000 78.960 > 10 12 Se 0.52487669017015 0.60309640937978 0.83333333333333 78.960 > 10 13 Se 0.69048435030494 0.48045165127272 0.00000000000000 78.960 > 13 14 Se 0.69048435030494 0.48045165127272 0.33333333333333 78.960 > 13 15 Se 0.69048435030494 0.48045165127272 0.66666666666667 78.960 > 13 16 Se 0.30951564969507 0.51954834872728 0.00000000000000 78.960 > 16 17 Se 0.30951564969507 0.51954834872728 0.33333333333333 78.960 > 16 18 Se 0.30951564969507 0.51954834872728 0.66666666666667 78.960 > 16 19 Se 0.19048435030493 0.01954834872728 0.16666666666667 78.960 > 19 20 Se 0.19048435030493 0.01954834872728 0.50000000000000 78.960 > 19 21 Se 0.19048435030493 0.01954834872728 0.83333333333333 78.960 > 19 22 Se 0.80951564969506 0.98045165127272 0.16666666666667 78.960 > 22 23 Se 0.80951564969506 0.98045165127272 0.50000000000000 78.960 > 22 24 Se 0.80951564969506 0.98045165127272 0.83333333333333 78.960 > 22 25 Se 0.88683599138583 0.38561644357874 0.16666666666667 78.960 > 25 26 Se 0.88683599138583 0.38561644357874 0.50000000000000 78.960 > 25 27 Se 0.88683599138583 0.38561644357874 0.83333333333333 78.960 > 25 28 Se 0.11316400861417 0.61438355642126 0.16666666666667 78.960 > 28 29 Se 0.11316400861417 0.61438355642126 0.50000000000000 78.960 > 28 30 Se 0.11316400861417 0.61438355642126 0.83333333333333 78.960 > 28 31 Se 0.38683599138583 0.11438355642126 0.00000000000000 78.960 > 31 32 Se 0.38683599138583 0.11438355642126 0.33333333333333 78.960 > 31 33 Se 0.38683599138583 0.11438355642126 0.66666666666667 78.960 > 31 34 Se 0.61316400861417 0.88561644357874 0.00000000000000 78.960 > 34 35 Se 0.61316400861417 0.88561644357874 0.33333333333333 78.960 > 34 36 Se 0.61316400861417 0.88561644357874 0.66666666666667 78.960 > 34 37 Se 0.61109161347835 0.25016632131533 0.00000000000000 78.960 > 37 38 Se 0.61109161347835 0.25016632131533 0.33333333333333 78.960 > 37 39 Se 0.61109161347835 0.25016632131533 0.66666666666667 78.960 > 37 40 Se 0.38890838652165 0.74983367868467 0.00000000000000 78.960 > 40 41 Se 0.38890838652165 0.74983367868467 0.33333333333333 78.960 > 40 42 Se 0.38890838652165 0.74983367868467 0.66666666666667 78.960 > 40 43 Se 0.11109161347835 0.24983367868467 0.16666666666667 78.960 > 43 44 Se 0.11109161347835 0.24983367868467 0.50000000000000 78.960 > 43 45 Se 0.11109161347835 0.24983367868467 0.83333333333333 78.960 > 43 46 Se 0.88890838652165 0.75016632131533 0.16666666666667 78.960 > 46 47 Se 0.88890838652165 0.75016632131533 0.50000000000000 78.960 > 46 48 Se 0.88890838652165 0.75016632131533 0.83333333333333 78.960 > 46 49 Se 0.90756967994865 0.58532884326413 0.00000000000000 78.960 > 49 50 Se 0.90756967994865 0.58532884326413 0.33333333333333 78.960 > 49 51 Se 0.90756967994865 0.58532884326413 0.66666666666667 78.960 > 49 52 Se 0.09243032005135 0.41467115673587 0.00000000000000 78.960 > 52 53 Se 0.09243032005135 0.41467115673587 0.33333333333333 78.960 > 52 54 Se 0.09243032005135 0.41467115673587 0.66666666666667 78.960 > 52 55 Se 0.40756967994865 0.91467115673587 0.16666666666667 78.960 > 55 56 Se 0.40756967994865 0.91467115673587 0.50000000000000 78.960 > 55 57 Se 0.40756967994865 0.91467115673587 0.83333333333333 78.960 > 55 58 Se 0.59243032005135 0.08532884326413 0.16666666666667 78.960 > 58 59 Se 0.59243032005135 0.08532884326413 0.50000000000000 78.960 > 58 60 Se 0.59243032005135 0.08532884326413 0.83333333333333 78.960 > 58 61 Se 0.68257292404104 0.71428382807751 0.00000000000000 78.960 > 61 62 Se 0.68257292404104 0.71428382807751 0.33333333333333 78.960 > 61 63 Se 0.68257292404104 0.71428382807751 0.66666666666667 78.960 > 61 64 Se 0.31742707595896 0.28571617192249 0.00000000000000 78.960 > 64 65 Se 0.31742707595896 0.28571617192249 0.33333333333333 78.960 > 64 66 Se 0.31742707595896 0.28571617192249 0.66666666666667 78.960 > 64 67 Se 0.18257292404104 0.78571617192249 0.16666666666667 78.960 > 67 68 Se 0.18257292404104 0.78571617192249 0.50000000000000 78.960 > 67 69 Se 0.18257292404104 0.78571617192249 0.83333333333333 78.960 > 67 70 Se 0.81742707595896 0.21428382807751 0.16666666666667 78.960 > 70 71 Se 0.81742707595896 0.21428382807751 0.50000000000000 78.960 > 70 72 Se 0.81742707595896 0.21428382807751 0.83333333333333 78.960 > 70 73 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 > 73 74 In 0.50000000000000 0.00000000000000 0.33333333333333 114.818 > 73 75 In 0.50000000000000 0.00000000000000 0.66666666666667 114.818 > 73 76 In 0.00000000000000 0.50000000000000 0.16666666666667 114.818 > 76 77 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 > 76 78 In 0.00000000000000 0.50000000000000 0.83333333333333 114.818 > 76 79 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 79 80 In 0.50000000000000 0.50000000000000 0.33333333333333 114.818 > 79 81 In 0.50000000000000 0.50000000000000 0.66666666666667 114.818 > 79 82 In 0.00000000000000 0.00000000000000 0.16666666666667 114.818 > 82 83 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 82 84 In 0.00000000000000 0.00000000000000 0.83333333333333 114.818 > 82 85 Pr 0.68620208959060 0.35404577195831 0.16666666666667 140.908 > 85 86 Pr 0.68620208959060 0.35404577195831 0.50000000000000 140.908 > 85 87 Pr 0.68620208959060 0.35404577195831 0.83333333333333 140.908 > 85 88 Pr 0.31379791040940 0.64595422804169 0.16666666666667 140.908 > 88 89 Pr 0.31379791040940 0.64595422804169 0.50000000000000 140.908 > 88 90 Pr 0.31379791040940 0.64595422804169 0.83333333333333 140.908 > 88 91 Pr 0.18620208959060 0.14595422804169 0.00000000000000 140.908 > 91 92 Pr 0.18620208959060 0.14595422804169 0.33333333333333 140.908 > 91 93 Pr 0.18620208959060 0.14595422804169 0.66666666666667 140.908 > 91 94 Pr 0.81379791040940 0.85404577195831 0.00000000000000 140.908 > 94 95 Pr 0.81379791040940 0.85404577195831 0.33333333333333 140.908 > 94 96 Pr 0.81379791040940 0.85404577195831 0.66666666666667 140.908 > 94 97 Pr 0.74756549994234 0.10399819423040 0.00000000000000 140.908 > 97 98 Pr 0.74756549994234 0.10399819423040 0.33333333333333 140.908 > 97 99 Pr 0.74756549994234 0.10399819423040 0.66666666666667 140.908 > 97 100 Pr 0.25243450005766 0.89600180576960 0.00000000000000 140.908 > 100 101 Pr 0.25243450005766 0.89600180576960 0.33333333333333 140.908 > 100 102 Pr 0.25243450005766 0.89600180576960 0.66666666666667 140.908 > 100 103 Pr 0.24756549994234 0.39600180576960 0.16666666666667 140.908 > 103 104 Pr 0.24756549994234 0.39600180576960 0.50000000000000 140.908 > 103 105 Pr 0.24756549994234 0.39600180576960 0.83333333333333 140.908 > 103 106 Pr 0.75243450005766 0.60399819423040 0.16666666666667 140.908 > 106 107 Pr 0.75243450005766 0.60399819423040 0.50000000000000 140.908 > 106 108 Pr 0.75243450005766 0.60399819423040 0.83333333333333 140.908 > 106 109 Pr 0.95709771411385 0.27630597948171 0.00000000000000 140.908 > 109 110 Pr 0.95709771411385 0.27630597948171 0.33333333333333 140.908 > 109 111 Pr 0.95709771411385 0.27630597948171 0.66666666666667 140.908 > 109 112 Pr 0.04290228588615 0.72369402051829 0.00000000000000 140.908 > 112 113 Pr 0.04290228588615 0.72369402051829 0.33333333333333 140.908 > 112 114 Pr 0.04290228588615 0.72369402051829 0.66666666666667 140.908 > 112 115 Pr 0.45709771411385 0.22369402051829 0.16666666666667 140.908 > 115 116 Pr 0.45709771411385 0.22369402051829 0.50000000000000 140.908 > 115 117 Pr 0.45709771411385 0.22369402051829 0.83333333333333 140.908 > 115 118 Pr 0.54290228588615 0.77630597948171 0.16666666666667 140.908 > 118 119 Pr 0.54290228588615 0.77630597948171 0.50000000000000 140.908 > 118 120 Pr 0.54290228588615 0.77630597948171 0.83333333333333 140.908 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.5090620 0.0000000 0.0000000 0.0000000 13.4156987 0.0000000 0.0000000 0.0000000 11.0249010 -------------------------- Born effective charges -------------------------- 1 Se -2.3799512 -0.0391777 0.0000000 -0.1133333 -2.5614325 0.0000000 0.0000000 0.0000000 -2.1142067 2 Se -2.3799512 -0.0391777 0.0000000 -0.1133333 -2.5614325 0.0000000 0.0000000 0.0000000 -2.1142067 3 Se -2.3799512 0.0391777 0.0000000 0.1133333 -2.5614325 0.0000000 0.0000000 0.0000000 -2.1142067 4 Se -2.3799512 0.0391777 0.0000000 0.1133333 -2.5614325 0.0000000 0.0000000 0.0000000 -2.1142067 5 Se -1.9734652 -0.2037938 0.0000000 -0.1269484 -3.9033645 0.0000000 0.0000000 0.0000000 -3.2184545 6 Se -1.9734652 -0.2037938 0.0000000 -0.1269484 -3.9033645 0.0000000 0.0000000 0.0000000 -3.2184545 7 Se -1.9734652 0.2037938 0.0000000 0.1269484 -3.9033645 0.0000000 0.0000000 0.0000000 -3.2184545 8 Se -1.9734652 0.2037938 0.0000000 0.1269484 -3.9033645 0.0000000 0.0000000 0.0000000 -3.2184545 9 Se -2.9779301 0.6298875 0.0000000 -0.3176730 -1.8948277 0.0000000 0.0000000 0.0000000 -2.0162770 10 Se -2.9779301 0.6298875 0.0000000 -0.3176730 -1.8948277 0.0000000 0.0000000 0.0000000 -2.0162770 11 Se -2.9779301 -0.6298875 0.0000000 0.3176730 -1.8948277 0.0000000 0.0000000 0.0000000 -2.0162770 12 Se -2.9779301 -0.6298875 0.0000000 0.3176730 -1.8948277 0.0000000 0.0000000 0.0000000 -2.0162770 13 Se -2.3733076 -0.4970107 0.0000000 -0.6265206 -2.8340879 0.0000000 0.0000000 0.0000000 -3.5559986 14 Se -2.3733076 -0.4970107 0.0000000 -0.6265206 -2.8340879 0.0000000 0.0000000 0.0000000 -3.5559986 15 Se -2.3733076 0.4970107 0.0000000 0.6265206 -2.8340879 0.0000000 0.0000000 0.0000000 -3.5559986 16 Se -2.3733076 0.4970107 0.0000000 0.6265206 -2.8340879 0.0000000 0.0000000 0.0000000 -3.5559986 17 Se -2.9588085 0.1530425 0.0000000 0.8408326 -2.1936678 0.0000000 0.0000000 0.0000000 -3.0405004 18 Se -2.9588085 0.1530425 0.0000000 0.8408326 -2.1936678 0.0000000 0.0000000 0.0000000 -3.0405004 19 Se -2.9588085 -0.1530425 0.0000000 -0.8408326 -2.1936678 0.0000000 0.0000000 0.0000000 -3.0405004 20 Se -2.9588085 -0.1530425 0.0000000 -0.8408326 -2.1936678 0.0000000 0.0000000 0.0000000 -3.0405004 21 Se -2.0879942 0.6876759 0.0000000 0.7247067 -3.3842924 0.0000000 0.0000000 0.0000000 -3.0649658 22 Se -2.0879942 0.6876759 0.0000000 0.7247067 -3.3842924 0.0000000 0.0000000 0.0000000 -3.0649658 23 Se -2.0879942 -0.6876759 0.0000000 -0.7247067 -3.3842924 0.0000000 0.0000000 0.0000000 -3.0649658 24 Se -2.0879942 -0.6876759 0.0000000 -0.7247067 -3.3842924 0.0000000 0.0000000 0.0000000 -3.0649658 25 In 3.3004982 0.6541026 0.0000000 0.3150900 4.6764731 0.0000000 0.0000000 0.0000000 4.4374535 26 In 3.3004982 -0.6541026 0.0000000 -0.3150900 4.6764731 0.0000000 0.0000000 0.0000000 4.4374535 27 In 3.3258953 -0.1383519 0.0000000 -0.1593984 3.6696437 0.0000000 0.0000000 0.0000000 4.3196044 28 In 3.3258953 0.1383519 0.0000000 0.1593984 3.6696437 0.0000000 0.0000000 0.0000000 4.3196044 29 Pr 4.2539747 -0.1786069 0.0000000 0.1945252 4.5575236 0.0000000 0.0000000 0.0000000 4.0109197 30 Pr 4.2539747 -0.1786069 0.0000000 0.1945252 4.5575236 0.0000000 0.0000000 0.0000000 4.0109197 31 Pr 4.2539747 0.1786069 0.0000000 -0.1945252 4.5575236 0.0000000 0.0000000 0.0000000 4.0109197 32 Pr 4.2539747 0.1786069 0.0000000 -0.1945252 4.5575236 0.0000000 0.0000000 0.0000000 4.0109197 33 Pr 4.2377146 -0.0561101 0.0000000 0.4302720 4.4986285 0.0000000 0.0000000 0.0000000 4.6157477 34 Pr 4.2377146 -0.0561101 0.0000000 0.4302720 4.4986285 0.0000000 0.0000000 0.0000000 4.6157477 35 Pr 4.2377146 0.0561101 0.0000000 -0.4302720 4.4986285 0.0000000 0.0000000 0.0000000 4.6157477 36 Pr 4.2377146 0.0561101 0.0000000 -0.4302720 4.4986285 0.0000000 0.0000000 0.0000000 4.6157477 37 Pr 2.9465707 -0.1372951 0.0000000 -0.1472797 3.5424623 0.0000000 0.0000000 0.0000000 4.0052067 38 Pr 2.9465707 -0.1372951 0.0000000 -0.1472797 3.5424623 0.0000000 0.0000000 0.0000000 4.0052067 39 Pr 2.9465707 0.1372951 0.0000000 0.1472797 3.5424623 0.0000000 0.0000000 0.0000000 4.0052067 40 Pr 2.9465707 0.1372951 0.0000000 0.1472797 3.5424623 0.0000000 0.0000000 0.0000000 4.0052067 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xyy) 0.00000000 (xyy) 0.00000000 (xyy) 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 ... [ 4 3 12 ] 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: 0.41, Number of G-points: 307, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 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 0.707 ( 0.000 0.000 0.000) 0.000 0.832 ( 0.000 0.000 0.000) 0.000 1.128 ( 0.000 0.000 0.000) 0.000 1.194 ( 0.000 0.000 0.000) 0.000 1.202 ( 0.000 0.000 0.000) 0.000 1.248 ( 0.000 0.000 0.000) 0.000 1.290 ( 0.000 0.000 0.000) 0.000 1.488 ( 0.000 0.000 0.000) 0.000 1.558 ( 0.000 0.000 0.000) 0.000 1.564 ( 0.000 0.000 0.000) 0.000 1.583 ( 0.000 0.000 0.000) 0.000 1.583 ( 0.000 0.000 0.000) 0.000 1.609 ( 0.000 0.000 0.000) 0.000 1.716 ( 0.000 0.000 0.000) 0.000 1.815 ( 0.000 0.000 0.000) 0.000 1.851 ( 0.000 0.000 0.000) 0.000 1.925 ( 0.000 0.000 0.000) 0.000 1.942 ( 0.000 0.000 0.000) 0.000 1.951 ( 0.000 0.000 0.000) 0.000 2.019 ( 0.000 0.000 0.000) 0.000 2.117 ( 0.000 0.000 0.000) 0.000 2.119 ( 0.000 0.000 0.000) 0.000 2.127 ( 0.000 0.000 0.000) 0.000 2.264 ( 0.000 0.000 0.000) 0.000 2.303 ( 0.000 0.000 0.000) 0.000 2.344 ( 0.000 0.000 0.000) 0.000 2.387 ( 0.000 0.000 0.000) 0.000 2.395 ( 0.000 0.000 0.000) 0.000 2.441 ( 0.000 0.000 0.000) 0.000 2.569 ( 0.000 0.000 0.000) 0.000 2.575 ( 0.000 0.000 0.000) 0.000 2.645 ( 0.000 0.000 0.000) 0.000 2.779 ( 0.000 0.000 0.000) 0.000 2.864 ( 0.000 0.000 0.000) 0.000 2.895 ( 0.000 0.000 0.000) 0.000 2.898 ( 0.000 0.000 0.000) 0.000 3.017 ( 0.000 0.000 0.000) 0.000 3.071 ( 0.000 0.000 0.000) 0.000 3.164 ( 0.000 0.000 0.000) 0.000 3.211 ( 0.000 0.000 0.000) 0.000 3.233 ( 0.000 0.000 0.000) 0.000 3.334 ( 0.000 0.000 0.000) 0.000 3.358 ( 0.000 0.000 0.000) 0.000 3.423 ( 0.000 0.000 0.000) 0.000 3.435 ( 0.000 0.000 0.000) 0.000 3.468 ( 0.000 0.000 0.000) 0.000 3.474 ( 0.000 0.000 0.000) 0.000 3.507 ( 0.000 0.000 0.000) 0.000 3.511 ( 0.000 0.000 0.000) 0.000 3.547 ( 0.000 0.000 0.000) 0.000 3.550 ( 0.000 0.000 0.000) 0.000 3.611 ( 0.000 0.000 0.000) 0.000 3.656 ( 0.000 0.000 0.000) 0.000 3.660 ( 0.000 0.000 0.000) 0.000 3.719 ( 0.000 0.000 0.000) 0.000 3.767 ( 0.000 0.000 0.000) 0.000 3.787 ( 0.000 0.000 0.000) 0.000 3.808 ( 0.000 0.000 0.000) 0.000 3.818 ( 0.000 0.000 0.000) 0.000 3.828 ( 0.000 0.000 0.000) 0.000 3.869 ( 0.000 0.000 0.000) 0.000 3.907 ( 0.000 0.000 0.000) 0.000 3.922 ( 0.000 0.000 0.000) 0.000 3.926 ( 0.000 0.000 0.000) 0.000 3.980 ( 0.000 0.000 0.000) 0.000 3.982 ( 0.000 0.000 0.000) 0.000 4.015 ( 0.000 0.000 0.000) 0.000 4.066 ( 0.000 0.000 0.000) 0.000 4.106 ( 0.000 0.000 0.000) 0.000 4.115 ( 0.000 0.000 0.000) 0.000 4.167 ( 0.000 0.000 0.000) 0.000 4.167 ( 0.000 0.000 0.000) 0.000 4.219 ( 0.000 0.000 0.000) 0.000 4.236 ( 0.000 0.000 0.000) 0.000 4.310 ( 0.000 0.000 0.000) 0.000 4.331 ( 0.000 0.000 0.000) 0.000 4.350 ( 0.000 0.000 0.000) 0.000 4.388 ( 0.000 0.000 0.000) 0.000 4.420 ( 0.000 0.000 0.000) 0.000 4.457 ( 0.000 0.000 0.000) 0.000 4.475 ( 0.000 0.000 0.000) 0.000 4.507 ( 0.000 0.000 0.000) 0.000 4.520 ( 0.000 0.000 0.000) 0.000 4.531 ( 0.000 0.000 0.000) 0.000 4.592 ( 0.000 0.000 0.000) 0.000 4.665 ( 0.000 0.000 0.000) 0.000 4.667 ( 0.000 0.000 0.000) 0.000 4.701 ( 0.000 0.000 0.000) 0.000 4.720 ( 0.000 0.000 0.000) 0.000 4.734 ( 0.000 0.000 0.000) 0.000 4.790 ( 0.000 0.000 0.000) 0.000 4.822 ( 0.000 0.000 0.000) 0.000 4.834 ( 0.000 0.000 0.000) 0.000 4.867 ( 0.000 0.000 0.000) 0.000 4.897 ( 0.000 0.000 0.000) 0.000 4.956 ( 0.000 0.000 0.000) 0.000 4.981 ( 0.000 0.000 0.000) 0.000 5.045 ( 0.000 0.000 0.000) 0.000 5.117 ( 0.000 0.000 0.000) 0.000 5.127 ( 0.000 0.000 0.000) 0.000 5.173 ( 0.000 0.000 0.000) 0.000 5.188 ( 0.000 0.000 0.000) 0.000 5.195 ( 0.000 0.000 0.000) 0.000 5.275 ( 0.000 0.000 0.000) 0.000 5.352 ( 0.000 0.000 0.000) 0.000 5.431 ( 0.000 0.000 0.000) 0.000 5.470 ( 0.000 0.000 0.000) 0.000 5.549 ( 0.000 0.000 0.000) 0.000 5.609 ( 0.000 0.000 0.000) 0.000 5.655 ( 0.000 0.000 0.000) 0.000 5.823 ( 0.000 0.000 0.000) 0.000 5.849 ( 0.000 0.000 0.000) 0.000 6.040 ( 0.000 0.000 0.000) 0.000 6.459 ( 0.000 0.000 0.000) 0.000 6.477 ( 0.000 0.000 0.000) 0.000 7.606 ( 0.000 0.000 0.000) 0.000 7.681 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( 19.001 0.000 0.000) 19.001 0.400 ( 22.236 0.000 0.000) 22.236 0.703 ( 37.539 0.000 0.000) 37.539 0.723 ( 1.684 0.000 0.000) 1.684 0.816 ( -1.679 0.000 0.000) 1.679 0.969 ( -12.902 0.000 0.000) 12.902 1.105 ( -14.653 0.000 0.000) 14.653 1.195 ( 1.382 0.000 0.000) 1.382 1.206 ( 1.199 0.000 0.000) 1.199 1.345 ( 5.935 0.000 0.000) 5.935 1.472 ( -10.110 0.000 0.000) 10.110 1.488 ( -10.221 0.000 0.000) 10.221 1.513 ( -0.723 0.000 0.000) 0.723 1.552 ( -1.282 0.000 0.000) 1.282 1.612 ( -5.034 0.000 0.000) 5.034 1.628 ( 11.072 0.000 0.000) 11.072 1.713 ( -0.419 0.000 0.000) 0.419 1.840 ( 2.411 0.000 0.000) 2.411 1.854 ( 0.266 0.000 0.000) 0.266 1.962 ( 4.793 0.000 0.000) 4.793 1.968 ( -0.645 0.000 0.000) 0.645 1.995 ( -3.105 0.000 0.000) 3.105 2.057 ( -25.807 0.000 0.000) 25.807 2.107 ( 10.036 0.000 0.000) 10.036 2.115 ( -1.469 0.000 0.000) 1.469 2.156 ( 3.523 0.000 0.000) 3.523 2.221 ( 9.329 0.000 0.000) 9.329 2.331 ( -5.227 0.000 0.000) 5.227 2.334 ( 1.094 0.000 0.000) 1.094 2.359 ( 9.133 0.000 0.000) 9.133 2.363 ( 2.129 0.000 0.000) 2.129 2.440 ( -0.825 0.000 0.000) 0.825 2.543 ( -2.669 0.000 0.000) 2.669 2.560 ( -1.202 0.000 0.000) 1.202 2.691 ( -8.971 0.000 0.000) 8.971 2.762 ( 7.461 0.000 0.000) 7.461 2.793 ( -5.097 0.000 0.000) 5.097 2.819 ( -8.556 0.000 0.000) 8.556 2.931 ( -6.918 0.000 0.000) 6.918 2.987 ( 4.103 0.000 0.000) 4.103 3.089 ( 1.037 0.000 0.000) 1.037 3.180 ( -1.154 0.000 0.000) 1.154 3.234 ( 5.471 0.000 0.000) 5.471 3.282 ( 2.654 0.000 0.000) 2.654 3.334 ( -1.826 0.000 0.000) 1.826 3.358 ( -4.787 0.000 0.000) 4.787 3.373 ( 2.274 0.000 0.000) 2.274 3.435 ( 0.001 0.000 0.000) 0.001 3.453 ( -1.733 0.000 0.000) 1.733 3.467 ( 0.361 0.000 0.000) 0.361 3.499 ( -0.796 0.000 0.000) 0.796 3.555 ( 4.259 0.000 0.000) 4.259 3.567 ( -6.637 0.000 0.000) 6.637 3.619 ( 2.519 0.000 0.000) 2.519 3.619 ( 4.219 0.000 0.000) 4.219 3.650 ( 3.303 0.000 0.000) 3.303 3.692 ( 1.444 0.000 0.000) 1.444 3.718 ( -0.589 0.000 0.000) 0.589 3.741 ( -2.771 0.000 0.000) 2.771 3.772 ( -2.181 0.000 0.000) 2.181 3.831 ( 4.724 0.000 0.000) 4.724 3.846 ( 1.178 0.000 0.000) 1.178 3.864 ( -1.603 0.000 0.000) 1.603 3.872 ( 3.204 0.000 0.000) 3.204 3.925 ( 1.753 0.000 0.000) 1.753 3.928 ( 0.777 0.000 0.000) 0.777 3.955 ( 0.664 0.000 0.000) 0.664 3.989 ( 5.451 0.000 0.000) 5.451 4.023 ( 0.891 0.000 0.000) 0.891 4.024 ( 5.272 0.000 0.000) 5.272 4.073 ( -1.821 0.000 0.000) 1.821 4.150 ( -6.140 0.000 0.000) 6.140 4.158 ( 2.847 0.000 0.000) 2.847 4.166 ( 2.336 0.000 0.000) 2.336 4.182 ( 1.765 0.000 0.000) 1.765 4.228 ( -0.911 0.000 0.000) 0.911 4.257 ( -3.830 0.000 0.000) 3.830 4.265 ( -2.881 0.000 0.000) 2.881 4.351 ( 2.230 0.000 0.000) 2.230 4.368 ( 2.011 0.000 0.000) 2.011 4.380 ( -0.148 0.000 0.000) 0.148 4.452 ( -2.446 0.000 0.000) 2.446 4.484 ( -2.263 0.000 0.000) 2.263 4.486 ( -3.416 0.000 0.000) 3.416 4.496 ( 5.024 0.000 0.000) 5.024 4.559 ( 3.617 0.000 0.000) 3.617 4.604 ( 0.833 0.000 0.000) 0.833 4.643 ( -1.809 0.000 0.000) 1.809 4.645 ( -2.803 0.000 0.000) 2.803 4.712 ( 0.885 0.000 0.000) 0.885 4.732 ( -0.246 0.000 0.000) 0.246 4.741 ( 2.034 0.000 0.000) 2.034 4.789 ( -9.578 0.000 0.000) 9.578 4.802 ( 1.356 0.000 0.000) 1.356 4.810 ( -1.266 0.000 0.000) 1.266 4.831 ( -0.193 0.000 0.000) 0.193 4.849 ( -1.423 0.000 0.000) 1.423 4.858 ( -1.096 0.000 0.000) 1.096 4.975 ( 0.105 0.000 0.000) 0.105 5.023 ( -3.342 0.000 0.000) 3.342 5.026 ( 2.921 0.000 0.000) 2.921 5.077 ( -0.675 0.000 0.000) 0.675 5.192 ( 0.769 0.000 0.000) 0.769 5.224 ( 3.430 0.000 0.000) 3.430 5.232 ( 1.515 0.000 0.000) 1.515 5.263 ( -0.413 0.000 0.000) 0.413 5.367 ( -0.968 0.000 0.000) 0.968 5.433 ( 4.410 0.000 0.000) 4.410 5.434 ( -4.021 0.000 0.000) 4.021 5.546 ( -0.311 0.000 0.000) 0.311 5.639 ( 2.938 0.000 0.000) 2.938 5.666 ( 1.003 0.000 0.000) 1.003 5.676 ( 2.349 0.000 0.000) 2.349 5.805 ( -4.330 0.000 0.000) 4.330 5.991 ( -1.528 0.000 0.000) 1.528 6.022 ( -1.902 0.000 0.000) 1.902 6.477 ( 1.653 0.000 0.000) 1.653 6.489 ( 1.039 0.000 0.000) 1.039 7.619 ( 1.457 0.000 0.000) 1.457 7.701 ( -2.236 0.000 0.000) 2.236 ======================= Grid point 2 (3/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( -17.554 0.000 0.000) 17.554 0.661 ( 17.554 0.000 0.000) 17.554 0.733 ( -7.078 0.000 0.000) 7.078 0.733 ( 7.078 0.000 0.000) 7.078 0.819 ( -10.661 0.000 0.000) 10.661 0.819 ( 10.661 0.000 0.000) 10.661 1.247 ( -0.219 0.000 0.000) 0.219 1.247 ( 0.219 0.000 0.000) 0.219 1.303 ( -11.541 0.000 0.000) 11.541 1.303 ( 11.541 0.000 0.000) 11.541 1.430 ( -24.707 0.000 0.000) 24.707 1.430 ( 24.707 0.000 0.000) 24.707 1.478 ( -8.544 0.000 0.000) 8.544 1.478 ( 8.544 0.000 0.000) 8.544 1.526 ( -1.485 0.000 0.000) 1.485 1.526 ( 1.485 0.000 0.000) 1.485 1.791 ( -6.163 0.000 0.000) 6.163 1.791 ( 6.163 0.000 0.000) 6.163 1.858 ( -0.017 0.000 0.000) 0.017 1.858 ( 0.017 0.000 0.000) 0.017 1.950 ( -0.473 0.000 0.000) 0.473 1.950 ( 0.473 0.000 0.000) 0.473 2.063 ( -4.923 0.000 0.000) 4.923 2.063 ( 4.923 0.000 0.000) 4.923 2.232 ( -5.284 0.000 0.000) 5.284 2.232 ( 5.284 0.000 0.000) 5.284 2.258 ( -5.647 0.000 0.000) 5.647 2.258 ( 5.647 0.000 0.000) 5.647 2.408 ( -2.565 0.000 0.000) 2.565 2.408 ( 2.565 0.000 0.000) 2.565 2.447 ( -8.821 0.000 0.000) 8.821 2.447 ( 8.821 0.000 0.000) 8.821 2.522 ( -1.218 0.000 0.000) 1.218 2.522 ( 1.218 0.000 0.000) 1.218 2.643 ( -7.772 0.000 0.000) 7.772 2.643 ( 7.772 0.000 0.000) 7.772 2.757 ( -2.738 0.000 0.000) 2.738 2.757 ( 2.738 0.000 0.000) 2.738 2.971 ( -7.148 0.000 0.000) 7.148 2.971 ( 7.148 0.000 0.000) 7.148 3.114 ( -2.165 0.000 0.000) 2.165 3.114 ( 2.165 0.000 0.000) 2.165 3.298 ( -1.590 0.000 0.000) 1.590 3.298 ( 1.590 0.000 0.000) 1.590 3.357 ( -0.190 0.000 0.000) 0.190 3.357 ( 0.190 0.000 0.000) 0.190 3.393 ( -5.370 0.000 0.000) 5.370 3.393 ( 5.370 0.000 0.000) 5.370 3.448 ( -2.603 0.000 0.000) 2.603 3.448 ( 2.603 0.000 0.000) 2.603 3.481 ( -1.110 0.000 0.000) 1.110 3.481 ( 1.110 0.000 0.000) 1.110 3.645 ( -5.609 0.000 0.000) 5.609 3.645 ( 5.609 0.000 0.000) 5.609 3.662 ( -1.694 0.000 0.000) 1.694 3.662 ( 1.694 0.000 0.000) 1.694 3.694 ( -1.593 0.000 0.000) 1.593 3.694 ( 1.593 0.000 0.000) 1.593 3.740 ( -1.339 0.000 0.000) 1.339 3.740 ( 1.339 0.000 0.000) 1.339 3.854 ( -0.056 0.000 0.000) 0.056 3.854 ( 0.056 0.000 0.000) 0.056 3.914 ( -1.392 0.000 0.000) 1.392 3.914 ( 1.392 0.000 0.000) 1.392 3.948 ( -1.142 0.000 0.000) 1.142 3.948 ( 1.142 0.000 0.000) 1.142 3.975 ( -10.517 0.000 0.000) 10.517 3.975 ( 10.517 0.000 0.000) 10.517 4.044 ( -1.476 0.000 0.000) 1.476 4.044 ( 1.476 0.000 0.000) 1.476 4.091 ( -1.439 0.000 0.000) 1.439 4.091 ( 1.439 0.000 0.000) 1.439 4.201 ( -1.045 0.000 0.000) 1.045 4.201 ( 1.045 0.000 0.000) 1.045 4.203 ( -2.036 0.000 0.000) 2.036 4.203 ( 2.036 0.000 0.000) 2.036 4.228 ( -1.041 0.000 0.000) 1.041 4.228 ( 1.041 0.000 0.000) 1.041 4.401 ( -3.089 0.000 0.000) 3.089 4.401 ( 3.089 0.000 0.000) 3.089 4.418 ( -5.036 0.000 0.000) 5.036 4.418 ( 5.036 0.000 0.000) 5.036 4.419 ( -3.718 0.000 0.000) 3.718 4.419 ( 3.718 0.000 0.000) 3.718 4.559 ( -3.953 0.000 0.000) 3.953 4.559 ( 3.953 0.000 0.000) 3.953 4.613 ( -1.368 0.000 0.000) 1.368 4.613 ( 1.368 0.000 0.000) 1.368 4.659 ( -5.923 0.000 0.000) 5.923 4.659 ( 5.923 0.000 0.000) 5.923 4.725 ( -0.553 0.000 0.000) 0.553 4.725 ( 0.553 0.000 0.000) 0.553 4.779 ( -2.146 0.000 0.000) 2.146 4.779 ( 2.146 0.000 0.000) 2.146 4.831 ( -1.756 0.000 0.000) 1.756 4.831 ( 1.756 0.000 0.000) 1.756 4.832 ( -0.421 0.000 0.000) 0.421 4.832 ( 0.421 0.000 0.000) 0.421 4.980 ( -0.963 0.000 0.000) 0.963 4.980 ( 0.963 0.000 0.000) 0.963 5.071 ( -1.218 0.000 0.000) 1.218 5.071 ( 1.218 0.000 0.000) 1.218 5.210 ( -1.773 0.000 0.000) 1.773 5.210 ( 1.773 0.000 0.000) 1.773 5.276 ( -0.705 0.000 0.000) 0.705 5.276 ( 0.705 0.000 0.000) 0.705 5.361 ( -2.409 0.000 0.000) 2.409 5.361 ( 2.409 0.000 0.000) 2.409 5.516 ( -3.645 0.000 0.000) 3.645 5.516 ( 3.645 0.000 0.000) 3.645 5.678 ( -0.349 0.000 0.000) 0.349 5.678 ( 0.349 0.000 0.000) 0.349 5.725 ( -3.985 0.000 0.000) 3.985 5.725 ( 3.985 0.000 0.000) 3.985 5.987 ( -1.358 0.000 0.000) 1.358 5.987 ( 1.358 0.000 0.000) 1.358 6.498 ( -0.339 0.000 0.000) 0.339 6.498 ( 0.339 0.000 0.000) 0.339 7.656 ( -2.576 0.000 0.000) 2.576 7.656 ( 2.576 0.000 0.000) 2.576 ======================= Grid point 5 (4/42) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.375 ( 0.000 19.625 0.000) 19.625 0.435 ( 0.000 20.614 0.000) 20.614 0.660 ( 0.000 10.044 0.000) 10.044 0.682 ( 0.000 -4.272 0.000) 4.272 0.844 ( 0.000 2.165 0.000) 2.165 0.880 ( 0.000 8.684 0.000) 8.684 1.003 ( 0.000 -14.998 0.000) 14.998 1.338 ( 0.000 9.517 0.000) 9.517 1.394 ( 0.000 5.280 0.000) 5.280 1.473 ( 0.000 9.054 0.000) 9.054 1.476 ( 0.000 -20.685 0.000) 20.685 1.494 ( 0.000 -4.751 0.000) 4.751 1.554 ( 0.000 5.626 0.000) 5.626 1.610 ( 0.000 2.712 0.000) 2.712 1.619 ( 0.000 5.157 0.000) 5.157 1.624 ( 0.000 -11.370 0.000) 11.370 1.639 ( 0.000 0.527 0.000) 0.527 1.699 ( 0.000 -1.602 0.000) 1.602 1.754 ( 0.000 -11.464 0.000) 11.464 1.802 ( 0.000 -0.667 0.000) 0.667 1.816 ( 0.000 -2.267 0.000) 2.267 1.861 ( 0.000 -13.388 0.000) 13.388 2.028 ( 0.000 8.614 0.000) 8.614 2.125 ( 0.000 -1.073 0.000) 1.073 2.148 ( 0.000 2.925 0.000) 2.925 2.171 ( 0.000 9.367 0.000) 9.367 2.259 ( 0.000 -7.472 0.000) 7.472 2.365 ( 0.000 -11.136 0.000) 11.136 2.367 ( 0.000 6.057 0.000) 6.057 2.408 ( 0.000 1.818 0.000) 1.818 2.430 ( 0.000 4.063 0.000) 4.063 2.437 ( 0.000 -0.880 0.000) 0.880 2.517 ( 0.000 -8.486 0.000) 8.486 2.563 ( 0.000 -8.545 0.000) 8.545 2.643 ( 0.000 18.172 0.000) 18.172 2.743 ( 0.000 4.289 0.000) 4.289 2.841 ( 0.000 -5.819 0.000) 5.819 2.958 ( 0.000 -12.569 0.000) 12.569 3.026 ( 0.000 14.366 0.000) 14.366 3.074 ( 0.000 10.609 0.000) 10.609 3.117 ( 0.000 0.745 0.000) 0.745 3.153 ( 0.000 4.820 0.000) 4.820 3.196 ( 0.000 0.801 0.000) 0.801 3.240 ( 0.000 -6.992 0.000) 6.992 3.277 ( 0.000 -6.909 0.000) 6.909 3.311 ( 0.000 -7.673 0.000) 7.673 3.397 ( 0.000 1.895 0.000) 1.895 3.429 ( 0.000 -1.974 0.000) 1.974 3.448 ( 0.000 -1.125 0.000) 1.125 3.454 ( 0.000 -1.121 0.000) 1.121 3.531 ( 0.000 2.127 0.000) 2.127 3.574 ( 0.000 1.412 0.000) 1.412 3.627 ( 0.000 8.057 0.000) 8.057 3.636 ( 0.000 7.538 0.000) 7.538 3.651 ( 0.000 -0.675 0.000) 0.675 3.667 ( 0.000 -3.543 0.000) 3.543 3.704 ( 0.000 5.864 0.000) 5.864 3.720 ( 0.000 2.126 0.000) 2.126 3.750 ( 0.000 2.776 0.000) 2.776 3.755 ( 0.000 -2.681 0.000) 2.681 3.782 ( 0.000 -2.325 0.000) 2.325 3.794 ( 0.000 -3.530 0.000) 3.530 3.800 ( 0.000 -0.260 0.000) 0.260 3.853 ( 0.000 -5.314 0.000) 5.314 3.910 ( 0.000 0.344 0.000) 0.344 3.920 ( 0.000 -0.523 0.000) 0.523 3.924 ( 0.000 0.549 0.000) 0.549 3.954 ( 0.000 -3.098 0.000) 3.098 4.032 ( 0.000 2.391 0.000) 2.391 4.063 ( 0.000 -1.213 0.000) 1.213 4.077 ( 0.000 0.104 0.000) 0.104 4.081 ( 0.000 -2.297 0.000) 2.297 4.119 ( 0.000 6.235 0.000) 6.235 4.175 ( 0.000 3.860 0.000) 3.860 4.200 ( 0.000 2.320 0.000) 2.320 4.227 ( 0.000 -1.400 0.000) 1.400 4.267 ( 0.000 2.571 0.000) 2.571 4.301 ( 0.000 -6.156 0.000) 6.156 4.341 ( 0.000 0.738 0.000) 0.738 4.349 ( 0.000 -0.090 0.000) 0.090 4.364 ( 0.000 -1.385 0.000) 1.385 4.407 ( 0.000 -4.767 0.000) 4.767 4.488 ( 0.000 1.132 0.000) 1.132 4.510 ( 0.000 -0.972 0.000) 0.972 4.510 ( 0.000 4.963 0.000) 4.963 4.548 ( 0.000 1.542 0.000) 1.542 4.623 ( 0.000 -2.442 0.000) 2.442 4.662 ( 0.000 -3.347 0.000) 3.347 4.672 ( 0.000 6.590 0.000) 6.590 4.692 ( 0.000 -0.533 0.000) 0.533 4.696 ( 0.000 -1.059 0.000) 1.059 4.759 ( 0.000 1.365 0.000) 1.365 4.767 ( 0.000 -1.765 0.000) 1.765 4.780 ( 0.000 -0.842 0.000) 0.842 4.827 ( 0.000 -5.145 0.000) 5.145 4.836 ( 0.000 -8.305 0.000) 8.305 4.838 ( 0.000 1.275 0.000) 1.275 4.859 ( 0.000 -0.826 0.000) 0.826 5.003 ( 0.000 2.004 0.000) 2.004 5.013 ( 0.000 2.816 0.000) 2.816 5.085 ( 0.000 0.238 0.000) 0.238 5.094 ( 0.000 1.478 0.000) 1.478 5.164 ( 0.000 2.391 0.000) 2.391 5.185 ( 0.000 -0.611 0.000) 0.611 5.260 ( 0.000 -2.938 0.000) 2.938 5.278 ( 0.000 -0.354 0.000) 0.354 5.325 ( 0.000 5.243 0.000) 5.243 5.329 ( 0.000 -0.987 0.000) 0.987 5.434 ( 0.000 -1.533 0.000) 1.533 5.459 ( 0.000 -1.935 0.000) 1.935 5.623 ( 0.000 2.868 0.000) 2.868 5.626 ( 0.000 1.448 0.000) 1.448 5.762 ( 0.000 0.558 0.000) 0.558 5.788 ( 0.000 -2.496 0.000) 2.496 6.083 ( 0.000 3.927 0.000) 3.927 6.165 ( 0.000 -4.069 0.000) 4.069 6.470 ( 0.000 0.751 0.000) 0.751 6.477 ( 0.000 -0.061 0.000) 0.061 7.684 ( 0.000 0.249 0.000) 0.249 7.688 ( 0.000 -0.173 0.000) 0.173 ======================= Grid point 6 (5/42) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 14.962 14.071 0.000) 20.539 0.573 ( 12.942 12.941 0.000) 18.302 0.712 ( 2.755 -1.976 0.000) 3.390 0.803 ( 12.281 -9.086 0.000) 15.277 0.838 ( -0.307 3.734 0.000) 3.746 1.021 ( 0.186 -11.969 0.000) 11.970 1.061 ( 18.806 19.526 0.000) 27.110 1.133 ( -12.850 13.172 0.000) 18.402 1.279 ( -8.317 3.346 0.000) 8.965 1.338 ( -15.446 -8.584 0.000) 17.671 1.423 ( -7.745 -9.269 0.000) 12.078 1.511 ( -0.669 14.401 0.000) 14.416 1.594 ( -1.733 3.303 0.000) 3.730 1.600 ( 0.204 3.579 0.000) 3.585 1.630 ( 6.952 -15.931 0.000) 17.382 1.632 ( -1.220 -0.090 0.000) 1.223 1.666 ( 7.526 -9.388 0.000) 12.032 1.733 ( 4.168 0.922 0.000) 4.269 1.850 ( 4.507 1.567 0.000) 4.772 1.869 ( 1.188 -9.943 0.000) 10.014 1.875 ( 3.370 -0.110 0.000) 3.372 1.933 ( 8.238 -11.243 0.000) 13.939 2.046 ( 2.138 7.002 0.000) 7.321 2.115 ( -19.202 4.787 0.000) 19.790 2.115 ( -0.907 -0.414 0.000) 0.998 2.159 ( -0.662 3.131 0.000) 3.200 2.173 ( 2.576 2.183 0.000) 3.377 2.271 ( 0.836 -6.361 0.000) 6.416 2.325 ( -7.529 -0.076 0.000) 7.530 2.373 ( -2.924 1.959 0.000) 3.519 2.418 ( -5.642 -7.932 0.000) 9.733 2.419 ( -2.190 -2.190 0.000) 3.097 2.491 ( 2.331 -4.652 0.000) 5.203 2.522 ( -1.756 -8.133 0.000) 8.320 2.622 ( -3.382 10.761 0.000) 11.280 2.760 ( -2.565 -3.275 0.000) 4.160 2.833 ( -0.811 6.860 0.000) 6.908 2.927 ( 2.906 -1.914 0.000) 3.479 3.005 ( -5.857 5.917 0.000) 8.326 3.054 ( 0.645 6.205 0.000) 6.239 3.143 ( 1.354 3.160 0.000) 3.438 3.173 ( 0.647 -0.129 0.000) 0.660 3.207 ( 1.059 -2.378 0.000) 2.603 3.269 ( 4.597 -1.232 0.000) 4.760 3.300 ( 0.707 -2.156 0.000) 2.269 3.351 ( 3.768 -1.513 0.000) 4.060 3.429 ( 2.429 1.533 0.000) 2.873 3.440 ( 1.190 0.253 0.000) 1.217 3.459 ( 1.226 -0.215 0.000) 1.245 3.471 ( 1.327 -1.320 0.000) 1.872 3.532 ( -4.732 6.780 0.000) 8.268 3.565 ( 0.647 0.206 0.000) 0.679 3.600 ( -2.846 0.451 0.000) 2.882 3.640 ( 0.031 -1.067 0.000) 1.068 3.640 ( 0.563 5.293 0.000) 5.323 3.674 ( 2.559 1.380 0.000) 2.907 3.687 ( 0.840 -0.383 0.000) 0.923 3.727 ( -2.805 -1.575 0.000) 3.217 3.752 ( 0.100 2.256 0.000) 2.258 3.774 ( -0.770 0.553 0.000) 0.948 3.788 ( 4.723 2.768 0.000) 5.475 3.809 ( 0.869 -2.156 0.000) 2.325 3.846 ( -0.815 -4.403 0.000) 4.478 3.850 ( 5.028 -1.842 0.000) 5.355 3.894 ( -0.612 -0.159 0.000) 0.632 3.914 ( -0.878 -2.079 0.000) 2.256 3.934 ( -0.043 0.317 0.000) 0.319 3.981 ( 3.423 -1.535 0.000) 3.752 4.050 ( 1.594 2.236 0.000) 2.746 4.055 ( 1.709 -2.474 0.000) 3.007 4.084 ( 0.031 -0.828 0.000) 0.829 4.099 ( 2.515 -3.178 0.000) 4.053 4.136 ( -0.824 4.395 0.000) 4.472 4.187 ( 1.246 2.640 0.000) 2.920 4.214 ( -4.362 -3.156 0.000) 5.385 4.222 ( -0.628 2.029 0.000) 2.123 4.224 ( -0.415 -0.876 0.000) 0.969 4.265 ( -3.228 0.211 0.000) 3.235 4.359 ( 2.003 0.584 0.000) 2.086 4.366 ( 1.937 -0.171 0.000) 1.945 4.383 ( 1.232 -0.991 0.000) 1.581 4.427 ( 3.507 -4.400 0.000) 5.626 4.462 ( -2.623 0.919 0.000) 2.780 4.479 ( -3.122 -0.687 0.000) 3.196 4.529 ( 1.433 3.396 0.000) 3.686 4.556 ( 0.585 2.472 0.000) 2.540 4.591 ( -2.212 -1.676 0.000) 2.776 4.643 ( -2.435 -3.682 0.000) 4.414 4.696 ( -0.625 1.886 0.000) 1.987 4.700 ( 0.659 -0.664 0.000) 0.936 4.704 ( 0.552 -1.126 0.000) 1.254 4.738 ( -0.869 -2.532 0.000) 2.677 4.766 ( -0.855 0.048 0.000) 0.856 4.770 ( 1.276 1.488 0.000) 1.960 4.792 ( 1.289 -0.823 0.000) 1.530 4.828 ( -1.060 1.291 0.000) 1.670 4.834 ( -2.992 -2.845 0.000) 4.129 4.850 ( -1.086 -0.821 0.000) 1.361 4.968 ( -2.552 -0.799 0.000) 2.675 4.985 ( -2.872 -0.831 0.000) 2.990 5.101 ( 0.738 3.921 0.000) 3.990 5.120 ( -1.383 2.044 0.000) 2.468 5.136 ( 1.694 -0.478 0.000) 1.760 5.179 ( -1.695 -3.102 0.000) 3.535 5.272 ( 0.189 -0.048 0.000) 0.196 5.317 ( 0.900 0.260 0.000) 0.937 5.327 ( 3.105 -3.696 0.000) 4.827 5.347 ( 3.780 0.266 0.000) 3.789 5.460 ( 3.881 4.007 0.000) 5.578 5.546 ( 1.568 -1.588 0.000) 2.231 5.589 ( 0.482 0.791 0.000) 0.926 5.642 ( -0.345 -1.773 0.000) 1.807 5.758 ( 0.844 2.948 0.000) 3.066 5.798 ( 0.490 -1.474 0.000) 1.553 6.050 ( -3.237 2.471 0.000) 4.072 6.078 ( -6.729 1.004 0.000) 6.803 6.484 ( 1.338 0.601 0.000) 1.467 6.492 ( 1.131 -0.065 0.000) 1.132 7.656 ( -0.924 2.020 0.000) 2.221 7.685 ( -1.310 -1.250 0.000) 1.811 ======================= Grid point 7 (6/42) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( -1.707 0.237 0.000) 1.723 0.740 ( 1.707 0.237 0.000) 1.723 0.829 ( -16.459 13.066 0.000) 21.015 0.829 ( 16.459 13.066 0.000) 21.015 0.904 ( -10.415 7.242 0.000) 12.686 0.904 ( 10.415 7.242 0.000) 12.686 1.057 ( -15.418 -10.954 0.000) 18.913 1.057 ( 15.418 -10.954 0.000) 18.913 1.276 ( -7.092 -10.901 0.000) 13.005 1.276 ( 7.092 -10.901 0.000) 13.005 1.513 ( -8.115 12.854 0.000) 15.201 1.513 ( 8.115 12.854 0.000) 15.201 1.548 ( -15.545 11.153 0.000) 19.132 1.548 ( 15.545 11.153 0.000) 19.132 1.612 ( -0.978 2.059 0.000) 2.280 1.612 ( 0.978 2.059 0.000) 2.280 1.750 ( -2.695 -6.888 0.000) 7.397 1.750 ( 2.695 -6.888 0.000) 7.397 1.876 ( -5.405 -8.176 0.000) 9.801 1.876 ( 5.405 -8.176 0.000) 9.801 1.899 ( -0.738 2.356 0.000) 2.469 1.899 ( 0.738 2.356 0.000) 2.469 2.090 ( -2.172 1.878 0.000) 2.872 2.090 ( 2.172 1.878 0.000) 2.872 2.108 ( -6.804 -11.549 0.000) 13.404 2.108 ( 6.804 -11.549 0.000) 13.404 2.238 ( -4.335 0.927 0.000) 4.433 2.238 ( 4.335 0.927 0.000) 4.433 2.277 ( -6.911 -4.130 0.000) 8.051 2.277 ( 6.911 -4.130 0.000) 8.051 2.370 ( -2.649 -3.014 0.000) 4.012 2.370 ( 2.649 -3.014 0.000) 4.012 2.532 ( -2.682 1.950 0.000) 3.316 2.532 ( 2.682 1.950 0.000) 3.316 2.628 ( -8.246 -3.862 0.000) 9.106 2.628 ( 8.246 -3.862 0.000) 9.106 2.897 ( -5.702 9.612 0.000) 11.176 2.897 ( 5.702 9.612 0.000) 11.176 3.012 ( -4.870 -0.640 0.000) 4.911 3.012 ( 4.870 -0.640 0.000) 4.911 3.164 ( -0.901 -0.885 0.000) 1.263 3.164 ( 0.901 -0.885 0.000) 1.263 3.265 ( -3.514 2.152 0.000) 4.120 3.265 ( 3.514 2.152 0.000) 4.120 3.357 ( -3.842 1.649 0.000) 4.181 3.357 ( 3.842 1.649 0.000) 4.181 3.455 ( -2.512 2.468 0.000) 3.521 3.455 ( 2.512 2.468 0.000) 3.521 3.479 ( -0.613 -0.138 0.000) 0.628 3.479 ( 0.613 -0.138 0.000) 0.628 3.510 ( -3.965 4.194 0.000) 5.772 3.510 ( 3.965 4.194 0.000) 5.772 3.616 ( -2.959 -2.195 0.000) 3.684 3.616 ( 2.959 -2.195 0.000) 3.684 3.671 ( -2.967 1.822 0.000) 3.481 3.671 ( 2.967 1.822 0.000) 3.481 3.697 ( -0.883 -0.355 0.000) 0.951 3.697 ( 0.883 -0.355 0.000) 0.951 3.759 ( -0.721 2.052 0.000) 2.175 3.759 ( 0.721 2.052 0.000) 2.175 3.828 ( -1.159 -3.096 0.000) 3.306 3.828 ( 1.159 -3.096 0.000) 3.306 3.894 ( -4.613 -0.671 0.000) 4.661 3.894 ( 4.613 -0.671 0.000) 4.661 3.897 ( -0.769 -2.198 0.000) 2.329 3.897 ( 0.769 -2.198 0.000) 2.329 3.961 ( -6.095 -1.059 0.000) 6.187 3.961 ( 6.095 -1.059 0.000) 6.187 4.075 ( -1.060 1.297 0.000) 1.675 4.075 ( 1.060 1.297 0.000) 1.675 4.102 ( -0.634 -2.338 0.000) 2.423 4.102 ( 0.634 -2.338 0.000) 2.423 4.169 ( -3.599 -0.643 0.000) 3.656 4.169 ( 3.599 -0.643 0.000) 3.656 4.192 ( -4.337 -1.734 0.000) 4.670 4.192 ( 4.337 -1.734 0.000) 4.670 4.210 ( -1.154 0.529 0.000) 1.269 4.210 ( 1.154 0.529 0.000) 1.269 4.402 ( -1.315 0.052 0.000) 1.316 4.402 ( 1.315 0.052 0.000) 1.316 4.422 ( -1.621 0.193 0.000) 1.633 4.422 ( 1.621 0.193 0.000) 1.633 4.444 ( -3.731 2.149 0.000) 4.305 4.444 ( 3.731 2.149 0.000) 4.305 4.534 ( -1.762 -2.153 0.000) 2.782 4.534 ( 1.762 -2.153 0.000) 2.782 4.600 ( -1.675 -0.366 0.000) 1.714 4.600 ( 1.675 -0.366 0.000) 1.714 4.708 ( -0.126 -0.931 0.000) 0.939 4.708 ( 0.126 -0.931 0.000) 0.939 4.711 ( -4.203 4.148 0.000) 5.905 4.711 ( 4.203 4.148 0.000) 5.905 4.790 ( -2.542 -3.485 0.000) 4.314 4.790 ( 2.542 -3.485 0.000) 4.314 4.798 ( -1.570 1.245 0.000) 2.004 4.798 ( 1.570 1.245 0.000) 2.004 4.825 ( -1.527 -0.654 0.000) 1.661 4.825 ( 1.527 -0.654 0.000) 1.661 4.932 ( -1.111 -2.897 0.000) 3.102 4.932 ( 1.111 -2.897 0.000) 3.102 5.114 ( -1.105 1.522 0.000) 1.881 5.114 ( 1.105 1.522 0.000) 1.881 5.153 ( -1.118 -1.140 0.000) 1.597 5.153 ( 1.118 -1.140 0.000) 1.597 5.307 ( -2.247 1.302 0.000) 2.597 5.307 ( 2.247 1.302 0.000) 2.597 5.374 ( -1.684 -2.007 0.000) 2.620 5.374 ( 1.684 -2.007 0.000) 2.620 5.514 ( -2.512 4.056 0.000) 4.771 5.514 ( 2.512 4.056 0.000) 4.771 5.625 ( -1.394 -4.160 0.000) 4.387 5.625 ( 1.394 -4.160 0.000) 4.387 5.790 ( -1.808 2.613 0.000) 3.178 5.790 ( 1.808 2.613 0.000) 3.178 6.010 ( -0.446 1.262 0.000) 1.338 6.010 ( 0.446 1.262 0.000) 1.338 6.502 ( -0.285 0.218 0.000) 0.359 6.502 ( 0.285 0.218 0.000) 0.359 7.660 ( -1.158 0.216 0.000) 1.178 7.660 ( 1.158 0.216 0.000) 1.178 ======================= Grid point 15 (7/42) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 0.000 0.000 22.637) 22.637 0.465 ( 0.000 0.000 22.927) 22.927 0.814 ( 0.000 0.000 39.409) 39.409 0.931 ( 0.000 0.000 16.329) 16.329 1.135 ( 0.000 0.000 7.018) 7.018 1.209 ( 0.000 0.000 3.609) 3.609 1.258 ( 0.000 0.000 11.338) 11.338 1.259 ( 0.000 0.000 5.561) 5.561 1.337 ( 0.000 0.000 7.501) 7.501 1.384 ( 0.000 0.000 7.221) 7.221 1.520 ( 0.000 0.000 3.409) 3.409 1.568 ( 0.000 0.000 0.219) 0.219 1.609 ( 0.000 0.000 2.132) 2.132 1.624 ( 0.000 0.000 4.512) 4.512 1.641 ( 0.000 0.000 3.463) 3.463 1.721 ( 0.000 0.000 11.255) 11.255 1.811 ( 0.000 0.000 8.364) 8.364 1.830 ( 0.000 0.000 1.201) 1.201 1.863 ( 0.000 0.000 5.041) 5.041 1.955 ( 0.000 0.000 4.979) 4.979 1.975 ( 0.000 0.000 3.587) 3.587 2.004 ( 0.000 0.000 -0.778) 0.778 2.048 ( 0.000 0.000 6.073) 6.073 2.125 ( 0.000 0.000 3.808) 3.808 2.206 ( 0.000 0.000 6.041) 6.041 2.270 ( 0.000 0.000 10.454) 10.454 2.270 ( 0.000 0.000 -2.417) 2.417 2.305 ( 0.000 0.000 4.576) 4.576 2.408 ( 0.000 0.000 5.509) 5.509 2.491 ( 0.000 0.000 6.176) 6.176 2.505 ( 0.000 0.000 6.277) 6.277 2.533 ( 0.000 0.000 11.478) 11.478 2.574 ( 0.000 0.000 3.175) 3.175 2.607 ( 0.000 0.000 3.659) 3.659 2.704 ( 0.000 0.000 5.724) 5.724 2.753 ( 0.000 0.000 -2.514) 2.514 2.888 ( 0.000 0.000 2.930) 2.930 2.914 ( 0.000 0.000 1.401) 1.401 2.930 ( 0.000 0.000 3.410) 3.410 3.010 ( 0.000 0.000 -0.623) 0.623 3.033 ( 0.000 0.000 -2.409) 2.409 3.172 ( 0.000 0.000 0.632) 0.632 3.178 ( 0.000 0.000 -3.057) 3.057 3.273 ( 0.000 0.000 4.074) 4.074 3.291 ( 0.000 0.000 -2.205) 2.205 3.292 ( 0.000 0.000 -4.875) 4.875 3.364 ( 0.000 0.000 -6.172) 6.172 3.387 ( 0.000 0.000 -2.716) 2.716 3.450 ( 0.000 0.000 -4.906) 4.906 3.458 ( 0.000 0.000 0.106) 0.106 3.525 ( 0.000 0.000 -4.505) 4.505 3.544 ( 0.000 0.000 1.095) 1.095 3.551 ( 0.000 0.000 -0.424) 0.424 3.561 ( 0.000 0.000 3.354) 3.354 3.601 ( 0.000 0.000 0.645) 0.645 3.642 ( 0.000 0.000 -0.197) 0.197 3.658 ( 0.000 0.000 1.297) 1.297 3.668 ( 0.000 0.000 -0.899) 0.899 3.815 ( 0.000 0.000 -0.055) 0.055 3.843 ( 0.000 0.000 2.381) 2.381 3.846 ( 0.000 0.000 2.319) 2.319 3.850 ( 0.000 0.000 0.951) 0.951 3.881 ( 0.000 0.000 6.215) 6.215 3.883 ( 0.000 0.000 1.493) 1.493 3.918 ( 0.000 0.000 2.751) 2.751 3.946 ( 0.000 0.000 -2.701) 2.701 3.958 ( 0.000 0.000 -0.088) 0.088 3.967 ( 0.000 0.000 1.769) 1.769 4.016 ( 0.000 0.000 5.334) 5.334 4.044 ( 0.000 0.000 7.137) 7.137 4.090 ( 0.000 0.000 -2.949) 2.949 4.118 ( 0.000 0.000 0.402) 0.402 4.133 ( 0.000 0.000 -4.364) 4.364 4.156 ( 0.000 0.000 2.398) 2.398 4.170 ( 0.000 0.000 3.903) 3.903 4.186 ( 0.000 0.000 5.024) 5.024 4.252 ( 0.000 0.000 -8.575) 8.575 4.315 ( 0.000 0.000 0.863) 0.863 4.395 ( 0.000 0.000 -3.318) 3.318 4.409 ( 0.000 0.000 -0.033) 0.033 4.439 ( 0.000 0.000 8.596) 8.596 4.440 ( 0.000 0.000 -2.390) 2.390 4.466 ( 0.000 0.000 3.455) 3.455 4.505 ( 0.000 0.000 10.224) 10.224 4.519 ( 0.000 0.000 -0.983) 0.983 4.569 ( 0.000 0.000 -0.454) 0.454 4.580 ( 0.000 0.000 -0.750) 0.750 4.637 ( 0.000 0.000 2.734) 2.734 4.641 ( 0.000 0.000 -1.542) 1.542 4.704 ( 0.000 0.000 4.898) 4.898 4.769 ( 0.000 0.000 -0.544) 0.544 4.773 ( 0.000 0.000 1.419) 1.419 4.819 ( 0.000 0.000 2.270) 2.270 4.849 ( 0.000 0.000 1.840) 1.840 4.851 ( 0.000 0.000 3.054) 3.054 4.894 ( 0.000 0.000 -0.447) 0.447 4.922 ( 0.000 0.000 3.977) 3.977 4.963 ( 0.000 0.000 1.054) 1.054 4.977 ( 0.000 0.000 -0.321) 0.321 5.032 ( 0.000 0.000 -1.184) 1.184 5.085 ( 0.000 0.000 -3.866) 3.866 5.107 ( 0.000 0.000 -0.640) 0.640 5.161 ( 0.000 0.000 -1.006) 1.006 5.194 ( 0.000 0.000 -0.364) 0.364 5.214 ( 0.000 0.000 1.795) 1.795 5.234 ( 0.000 0.000 -3.711) 3.711 5.323 ( 0.000 0.000 -2.780) 2.780 5.415 ( 0.000 0.000 -0.821) 0.821 5.425 ( 0.000 0.000 -3.415) 3.415 5.508 ( 0.000 0.000 -3.847) 3.847 5.585 ( 0.000 0.000 -2.011) 2.011 5.592 ( 0.000 0.000 -5.887) 5.887 5.742 ( 0.000 0.000 -7.458) 7.458 5.793 ( 0.000 0.000 -5.240) 5.240 5.952 ( 0.000 0.000 -8.207) 8.207 6.099 ( 0.000 0.000 -1.542) 1.542 6.446 ( 0.000 0.000 -1.169) 1.169 6.463 ( 0.000 0.000 -1.182) 1.182 7.603 ( 0.000 0.000 -0.348) 0.348 7.663 ( 0.000 0.000 -1.598) 1.598 ======================= Grid point 16 (8/42) ======================= q-point: ( 0.25 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 10.672 0.000 17.891) 20.833 0.579 ( 13.280 0.000 16.433) 21.128 0.938 ( 0.450 0.000 15.661) 15.668 1.004 ( -2.471 0.000 14.099) 14.314 1.079 ( -2.538 0.000 16.250) 16.447 1.118 ( 9.949 0.000 20.277) 22.586 1.195 ( -12.965 0.000 8.349) 15.420 1.259 ( 2.162 0.000 8.406) 8.680 1.262 ( 0.160 0.000 5.671) 5.674 1.409 ( 4.451 0.000 4.933) 6.644 1.509 ( -8.209 0.000 2.349) 8.538 1.510 ( -7.469 0.000 4.183) 8.561 1.558 ( 0.507 0.000 2.884) 2.928 1.659 ( 10.445 0.000 3.326) 10.962 1.678 ( -3.047 0.000 10.040) 10.492 1.687 ( -4.575 0.000 7.097) 8.444 1.780 ( -1.548 0.000 4.952) 5.188 1.875 ( 2.815 0.000 1.926) 3.411 1.893 ( 3.656 0.000 6.550) 7.501 1.958 ( -0.077 0.000 2.094) 2.096 2.007 ( -1.002 0.000 5.546) 5.636 2.010 ( 0.982 0.000 2.687) 2.860 2.103 ( 6.301 0.000 2.391) 6.739 2.158 ( -8.752 0.000 6.573) 10.946 2.209 ( 1.313 0.000 6.194) 6.332 2.219 ( -1.767 0.000 5.430) 5.710 2.311 ( -0.171 0.000 7.991) 7.992 2.325 ( -0.151 0.000 2.739) 2.743 2.363 ( 2.400 0.000 3.582) 4.312 2.428 ( 0.346 0.000 5.248) 5.260 2.474 ( 0.840 0.000 6.066) 6.124 2.509 ( -0.399 0.000 4.078) 4.097 2.571 ( -0.248 0.000 5.385) 5.390 2.586 ( -2.149 0.000 5.296) 5.715 2.686 ( -6.215 0.000 -1.067) 6.306 2.791 ( -6.210 0.000 -0.672) 6.246 2.804 ( -5.287 0.000 3.121) 6.139 2.816 ( 2.960 0.000 3.420) 4.523 2.948 ( -5.479 0.000 1.752) 5.753 3.001 ( 3.583 0.000 1.780) 4.001 3.078 ( 2.438 0.000 -0.564) 2.502 3.193 ( 0.072 0.000 1.140) 1.142 3.212 ( 5.042 0.000 -2.587) 5.667 3.265 ( -0.579 0.000 -0.328) 0.666 3.277 ( -1.385 0.000 -4.154) 4.379 3.342 ( -4.639 0.000 -1.539) 4.888 3.345 ( 3.103 0.000 -1.737) 3.556 3.408 ( 1.404 0.000 -0.502) 1.491 3.410 ( -0.483 0.000 -8.597) 8.610 3.441 ( -1.594 0.000 -0.949) 1.855 3.532 ( -0.503 0.000 1.978) 2.041 3.539 ( 0.386 0.000 -5.586) 5.599 3.566 ( 2.145 0.000 -1.001) 2.367 3.597 ( -2.948 0.000 2.402) 3.803 3.608 ( 2.011 0.000 -2.540) 3.240 3.652 ( 0.826 0.000 6.790) 6.840 3.681 ( 3.960 0.000 -4.255) 5.813 3.688 ( 3.577 0.000 3.835) 5.244 3.810 ( -1.940 0.000 0.470) 1.996 3.828 ( -2.559 0.000 2.576) 3.631 3.866 ( 2.992 0.000 0.675) 3.067 3.867 ( 3.519 0.000 -1.429) 3.798 3.884 ( 0.271 0.000 5.931) 5.937 3.926 ( 3.239 0.000 0.354) 3.258 3.938 ( 2.461 0.000 2.448) 3.471 3.955 ( 1.138 0.000 -1.663) 2.015 3.979 ( 1.262 0.000 0.543) 1.374 3.987 ( 1.157 0.000 3.258) 3.458 4.015 ( 0.137 0.000 1.419) 1.425 4.028 ( 0.321 0.000 5.807) 5.816 4.107 ( -1.714 0.000 -0.577) 1.809 4.112 ( -0.556 0.000 -2.903) 2.955 4.118 ( -0.903 0.000 0.374) 0.977 4.125 ( -0.290 0.000 -1.257) 1.290 4.197 ( -2.381 0.000 0.974) 2.573 4.199 ( -0.000 0.000 2.629) 2.629 4.224 ( 3.897 0.000 1.423) 4.148 4.323 ( 0.284 0.000 -1.952) 1.972 4.369 ( -2.511 0.000 2.928) 3.857 4.410 ( 0.552 0.000 1.810) 1.892 4.421 ( -2.158 0.000 -2.881) 3.599 4.471 ( -0.979 0.000 0.849) 1.296 4.512 ( 4.333 0.000 6.157) 7.529 4.534 ( 2.719 0.000 6.738) 7.266 4.542 ( 3.850 0.000 0.545) 3.889 4.573 ( 0.014 0.000 -0.714) 0.714 4.578 ( 0.370 0.000 -0.801) 0.882 4.612 ( -1.863 0.000 4.248) 4.639 4.650 ( 0.537 0.000 -0.978) 1.115 4.689 ( -0.564 0.000 2.879) 2.933 4.770 ( -0.571 0.000 -0.136) 0.587 4.771 ( -4.877 0.000 0.270) 4.884 4.797 ( -3.714 0.000 -0.370) 3.733 4.827 ( -2.431 0.000 1.235) 2.727 4.829 ( 0.265 0.000 2.788) 2.801 4.846 ( -0.403 0.000 2.342) 2.376 4.908 ( -1.187 0.000 3.472) 3.669 4.921 ( -2.508 0.000 2.633) 3.636 5.020 ( 3.021 0.000 -0.499) 3.062 5.033 ( 0.154 0.000 0.085) 0.176 5.059 ( -1.766 0.000 0.563) 1.854 5.081 ( -1.417 0.000 0.829) 1.642 5.174 ( -0.033 0.000 -1.621) 1.621 5.210 ( -1.770 0.000 -3.045) 3.523 5.211 ( 2.393 0.000 -1.092) 2.630 5.250 ( 1.921 0.000 -0.489) 1.982 5.358 ( 1.124 0.000 -1.636) 1.985 5.391 ( -3.387 0.000 -3.105) 4.595 5.414 ( 1.807 0.000 -1.509) 2.354 5.509 ( -0.146 0.000 -3.617) 3.620 5.602 ( 1.831 0.000 -3.367) 3.833 5.614 ( 2.177 0.000 -4.662) 5.145 5.714 ( -1.505 0.000 -1.986) 2.492 5.749 ( -4.051 0.000 -5.135) 6.541 5.945 ( -1.027 0.000 -7.249) 7.322 5.988 ( -6.877 0.000 -0.082) 6.877 6.459 ( 1.332 0.000 -1.506) 2.010 6.472 ( 0.758 0.000 -1.467) 1.651 7.613 ( 1.158 0.000 -0.563) 1.287 7.665 ( -0.620 0.000 -2.256) 2.339 ======================= Grid point 17 (9/42) ======================= q-point: (-0.50 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( -13.813 0.000 11.759) 18.140 0.789 ( 13.813 0.000 11.759) 18.140 0.853 ( -14.448 0.000 9.710) 17.408 0.853 ( 14.448 0.000 9.710) 17.408 1.025 ( -0.445 0.000 16.798) 16.804 1.025 ( 0.445 0.000 16.798) 16.804 1.297 ( -0.178 0.000 4.977) 4.980 1.297 ( 0.178 0.000 4.977) 4.980 1.357 ( -4.061 0.000 4.824) 6.306 1.357 ( 4.061 0.000 4.824) 6.306 1.547 ( -7.785 0.000 5.709) 9.654 1.547 ( 7.785 0.000 5.709) 9.654 1.566 ( -9.741 0.000 10.125) 14.050 1.566 ( 9.741 0.000 10.125) 14.050 1.667 ( -10.882 0.000 14.047) 17.769 1.667 ( 10.882 0.000 14.047) 17.769 1.803 ( -5.481 0.000 3.109) 6.302 1.803 ( 5.481 0.000 3.109) 6.302 1.920 ( -3.070 0.000 0.231) 3.079 1.920 ( 3.070 0.000 0.231) 3.079 1.988 ( -0.577 0.000 9.729) 9.746 1.988 ( 0.577 0.000 9.729) 9.746 2.109 ( -5.245 0.000 4.420) 6.859 2.109 ( 5.245 0.000 4.420) 6.859 2.269 ( -0.002 0.000 3.363) 3.363 2.269 ( 0.002 0.000 3.363) 3.363 2.286 ( -0.473 0.000 3.033) 3.069 2.286 ( 0.473 0.000 3.033) 3.069 2.466 ( -3.400 0.000 5.457) 6.429 2.466 ( 3.400 0.000 5.457) 6.429 2.484 ( -6.066 0.000 0.490) 6.086 2.484 ( 6.066 0.000 0.490) 6.086 2.582 ( -0.433 0.000 7.422) 7.435 2.582 ( 0.433 0.000 7.422) 7.435 2.633 ( -5.150 0.000 -1.363) 5.327 2.633 ( 5.150 0.000 -1.363) 5.327 2.780 ( -4.246 0.000 3.773) 5.680 2.780 ( 4.246 0.000 3.773) 5.680 2.992 ( -5.747 0.000 2.229) 6.164 2.992 ( 5.747 0.000 2.229) 6.164 3.129 ( -3.864 0.000 1.633) 4.196 3.129 ( 3.864 0.000 1.633) 4.196 3.251 ( -0.244 0.000 -3.019) 3.029 3.251 ( 0.244 0.000 -3.019) 3.029 3.320 ( -3.190 0.000 -3.683) 4.873 3.320 ( 3.190 0.000 -3.683) 4.873 3.359 ( -1.521 0.000 -3.022) 3.383 3.359 ( 1.521 0.000 -3.022) 3.383 3.435 ( -1.075 0.000 -0.997) 1.466 3.435 ( 1.075 0.000 -0.997) 1.466 3.520 ( -1.223 0.000 -2.747) 3.007 3.520 ( 1.223 0.000 -2.747) 3.007 3.590 ( -0.355 0.000 3.118) 3.138 3.590 ( 0.355 0.000 3.118) 3.138 3.631 ( -1.094 0.000 -1.141) 1.581 3.631 ( 1.094 0.000 -1.141) 1.581 3.745 ( -1.018 0.000 2.733) 2.916 3.745 ( 1.018 0.000 2.733) 2.916 3.795 ( -1.070 0.000 0.429) 1.153 3.795 ( 1.070 0.000 0.429) 1.153 3.894 ( -1.753 0.000 1.611) 2.381 3.894 ( 1.753 0.000 1.611) 2.381 3.916 ( -1.536 0.000 -0.510) 1.619 3.916 ( 1.536 0.000 -0.510) 1.619 3.971 ( -0.429 0.000 -0.743) 0.858 3.971 ( 0.429 0.000 -0.743) 0.858 3.996 ( -0.881 0.000 5.915) 5.980 3.996 ( 0.881 0.000 5.915) 5.980 4.032 ( -1.078 0.000 1.053) 1.507 4.032 ( 1.078 0.000 1.053) 1.507 4.079 ( -1.648 0.000 -3.290) 3.680 4.079 ( 1.648 0.000 -3.290) 3.680 4.129 ( -1.538 0.000 -1.183) 1.941 4.129 ( 1.538 0.000 -1.183) 1.941 4.189 ( -0.966 0.000 3.107) 3.253 4.189 ( 0.966 0.000 3.107) 3.253 4.308 ( -4.278 0.000 3.990) 5.850 4.308 ( 4.278 0.000 3.990) 5.850 4.359 ( -4.692 0.000 -2.643) 5.385 4.359 ( 4.692 0.000 -2.643) 5.385 4.432 ( -2.007 0.000 1.038) 2.260 4.432 ( 2.007 0.000 1.038) 2.260 4.555 ( -1.772 0.000 4.096) 4.463 4.555 ( 1.772 0.000 4.096) 4.463 4.574 ( -2.424 0.000 0.823) 2.560 4.574 ( 2.424 0.000 0.823) 2.560 4.622 ( -4.186 0.000 5.685) 7.060 4.622 ( 4.186 0.000 5.685) 7.060 4.637 ( -5.255 0.000 -0.420) 5.272 4.637 ( 5.255 0.000 -0.420) 5.272 4.725 ( -3.703 0.000 -0.090) 3.704 4.725 ( 3.703 0.000 -0.090) 3.704 4.799 ( -0.698 0.000 -1.225) 1.410 4.799 ( 0.698 0.000 -1.225) 1.410 4.837 ( -0.519 0.000 2.776) 2.824 4.837 ( 0.519 0.000 2.776) 2.824 4.894 ( -0.092 0.000 3.280) 3.281 4.894 ( 0.092 0.000 3.280) 3.281 5.039 ( -0.537 0.000 2.917) 2.966 5.039 ( 0.537 0.000 2.917) 2.966 5.067 ( -1.193 0.000 -0.035) 1.194 5.067 ( 1.193 0.000 -0.035) 1.194 5.175 ( -1.224 0.000 -3.240) 3.464 5.175 ( 1.224 0.000 -3.240) 3.464 5.259 ( -1.866 0.000 -2.106) 2.813 5.259 ( 1.866 0.000 -2.106) 2.813 5.347 ( -0.223 0.000 -0.544) 0.588 5.347 ( 0.223 0.000 -0.544) 0.588 5.480 ( -3.426 0.000 -3.513) 4.907 5.480 ( 3.426 0.000 -3.513) 4.907 5.639 ( -1.108 0.000 -4.105) 4.252 5.639 ( 1.108 0.000 -4.105) 4.252 5.697 ( -0.136 0.000 -2.048) 2.053 5.697 ( 0.136 0.000 -2.048) 2.053 5.928 ( -0.169 0.000 -5.181) 5.184 5.928 ( 0.169 0.000 -5.181) 5.184 6.477 ( -0.388 0.000 -1.767) 1.809 6.477 ( 0.388 0.000 -1.767) 1.809 7.640 ( -1.802 0.000 -1.277) 2.209 7.640 ( 1.802 0.000 -1.277) 2.209 ======================= Grid point 20 (10/42) ======================= q-point: ( 0.00 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 0.000 12.930 14.120) 19.146 0.592 ( 0.000 11.448 17.365) 20.799 0.865 ( 0.000 -11.112 11.096) 15.703 0.887 ( 0.000 -14.208 13.289) 19.454 1.063 ( 0.000 -6.421 9.040) 11.088 1.070 ( 0.000 -3.132 15.726) 16.034 1.166 ( 0.000 21.471 24.038) 32.231 1.368 ( 0.000 9.121 5.566) 10.686 1.529 ( 0.000 3.931 9.399) 10.188 1.531 ( 0.000 3.889 5.739) 6.932 1.554 ( 0.000 1.184 2.021) 2.342 1.586 ( 0.000 -1.271 3.987) 4.184 1.605 ( 0.000 5.626 6.574) 8.653 1.636 ( 0.000 3.698 2.984) 4.751 1.650 ( 0.000 -14.537 7.221) 16.231 1.688 ( 0.000 2.503 5.435) 5.983 1.705 ( 0.000 1.345 4.278) 4.485 1.776 ( 0.000 -3.663 8.300) 9.072 1.801 ( 0.000 -10.119 5.722) 11.625 1.885 ( 0.000 -13.480 7.325) 15.342 1.888 ( 0.000 1.488 9.175) 9.295 1.954 ( 0.000 -6.452 7.914) 10.211 2.078 ( 0.000 3.984 5.036) 6.422 2.142 ( 0.000 6.076 -0.880) 6.140 2.191 ( 0.000 0.483 5.510) 5.531 2.205 ( 0.000 5.642 5.746) 8.053 2.325 ( 0.000 1.172 0.958) 1.514 2.348 ( 0.000 -1.886 2.363) 3.023 2.368 ( 0.000 -9.855 1.940) 10.044 2.461 ( 0.000 1.301 4.253) 4.447 2.482 ( 0.000 -9.858 -3.766) 10.553 2.489 ( 0.000 -1.149 5.096) 5.224 2.542 ( 0.000 1.428 9.622) 9.727 2.602 ( 0.000 -2.721 3.091) 4.118 2.706 ( 0.000 11.344 6.948) 13.303 2.798 ( 0.000 4.601 5.311) 7.027 2.875 ( 0.000 -5.576 3.172) 6.415 2.962 ( 0.000 -9.646 0.904) 9.688 3.029 ( 0.000 11.244 0.237) 11.246 3.074 ( 0.000 9.800 0.254) 9.803 3.108 ( 0.000 1.526 -1.059) 1.857 3.125 ( 0.000 5.655 -2.584) 6.218 3.191 ( 0.000 -3.719 -2.610) 4.543 3.231 ( 0.000 -0.593 3.437) 3.488 3.253 ( 0.000 -7.933 -2.301) 8.260 3.284 ( 0.000 -2.595 0.265) 2.608 3.344 ( 0.000 3.248 -3.263) 4.604 3.412 ( 0.000 -3.759 -1.825) 4.179 3.439 ( 0.000 0.608 -2.549) 2.620 3.463 ( 0.000 -1.369 0.658) 1.519 3.491 ( 0.000 2.982 -4.585) 5.470 3.516 ( 0.000 -1.401 -0.709) 1.570 3.557 ( 0.000 0.747 -6.638) 6.680 3.572 ( 0.000 -3.599 -5.973) 6.973 3.639 ( 0.000 3.620 -0.894) 3.729 3.666 ( 0.000 -0.977 -1.625) 1.896 3.681 ( 0.000 5.388 4.305) 6.896 3.721 ( 0.000 4.681 0.831) 4.754 3.820 ( 0.000 3.201 6.603) 7.338 3.834 ( 0.000 -0.871 3.533) 3.639 3.853 ( 0.000 -0.732 3.124) 3.209 3.865 ( 0.000 -3.251 -2.117) 3.880 3.892 ( 0.000 1.164 5.980) 6.092 3.895 ( 0.000 0.974 5.233) 5.323 3.930 ( 0.000 -0.078 4.535) 4.536 3.934 ( 0.000 -1.063 1.586) 1.910 3.956 ( 0.000 3.089 -3.023) 4.322 3.978 ( 0.000 -1.478 3.221) 3.544 3.982 ( 0.000 -2.951 -0.795) 3.056 4.037 ( 0.000 -2.452 1.785) 3.033 4.076 ( 0.000 2.844 -0.709) 2.931 4.109 ( 0.000 -0.051 2.874) 2.874 4.146 ( 0.000 0.352 -3.806) 3.823 4.169 ( 0.000 -1.287 -5.795) 5.937 4.189 ( 0.000 2.069 2.818) 3.496 4.207 ( 0.000 -1.188 1.771) 2.133 4.261 ( 0.000 3.409 4.597) 5.723 4.287 ( 0.000 -0.614 1.983) 2.076 4.365 ( 0.000 -2.174 -2.026) 2.971 4.377 ( 0.000 -2.842 1.039) 3.026 4.453 ( 0.000 0.851 7.390) 7.439 4.453 ( 0.000 0.448 0.280) 0.528 4.475 ( 0.000 2.847 0.983) 3.011 4.521 ( 0.000 1.210 6.213) 6.330 4.530 ( 0.000 0.871 -1.449) 1.690 4.548 ( 0.000 -1.933 -1.236) 2.294 4.581 ( 0.000 -4.739 1.124) 4.870 4.586 ( 0.000 -2.197 -2.134) 3.062 4.655 ( 0.000 3.474 -1.325) 3.718 4.729 ( 0.000 2.354 4.545) 5.118 4.731 ( 0.000 -3.232 -1.252) 3.466 4.786 ( 0.000 -3.921 2.674) 4.746 4.798 ( 0.000 1.915 0.774) 2.065 4.820 ( 0.000 0.194 1.257) 1.271 4.851 ( 0.000 0.153 2.649) 2.654 4.876 ( 0.000 -1.651 3.253) 3.648 4.921 ( 0.000 -1.331 4.134) 4.343 4.932 ( 0.000 -2.506 3.675) 4.448 5.025 ( 0.000 0.046 0.082) 0.094 5.025 ( 0.000 1.718 0.694) 1.853 5.080 ( 0.000 2.906 -0.207) 2.913 5.111 ( 0.000 1.382 -0.229) 1.401 5.179 ( 0.000 -0.927 -0.870) 1.272 5.179 ( 0.000 -0.724 -0.172) 0.744 5.247 ( 0.000 0.059 -2.838) 2.838 5.260 ( 0.000 -0.010 -2.690) 2.690 5.292 ( 0.000 -0.210 -1.858) 1.869 5.325 ( 0.000 -2.960 -1.226) 3.203 5.444 ( 0.000 1.159 0.174) 1.172 5.487 ( 0.000 -5.149 3.051) 5.985 5.583 ( 0.000 2.952 -3.424) 4.521 5.591 ( 0.000 0.723 -2.867) 2.957 5.719 ( 0.000 -1.328 -6.331) 6.469 5.728 ( 0.000 -2.031 -2.756) 3.424 5.985 ( 0.000 3.133 -8.872) 9.409 6.054 ( 0.000 -3.565 -8.069) 8.821 6.453 ( 0.000 0.553 -1.384) 1.490 6.461 ( 0.000 -0.233 -1.365) 1.385 7.645 ( 0.000 1.842 -2.469) 3.080 7.661 ( 0.000 -0.224 -1.840) 1.854 ======================= Grid point 21 (11/42) ======================= q-point: ( 0.25 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 12.028 12.070 10.503) 20.016 0.710 ( 11.443 9.409 13.843) 20.276 0.902 ( 2.862 -6.175 12.700) 14.409 0.944 ( 7.204 -12.785 10.936) 18.302 1.044 ( -1.925 -1.986 14.752) 15.009 1.075 ( -0.428 -5.080 7.592) 9.145 1.186 ( -11.961 6.948 7.416) 15.695 1.316 ( 9.516 13.703 17.762) 24.368 1.341 ( -9.678 2.247 6.867) 12.077 1.388 ( -14.468 -7.336 4.687) 16.885 1.514 ( -3.687 -4.080 8.417) 10.054 1.554 ( -1.126 13.317 5.135) 14.317 1.616 ( -3.186 6.192 2.230) 7.312 1.683 ( 2.824 2.329 5.513) 6.617 1.689 ( 3.781 0.349 4.937) 6.228 1.746 ( 4.451 -6.079 7.137) 10.378 1.785 ( 1.197 -2.677 10.474) 10.876 1.790 ( 7.356 0.206 6.763) 9.994 1.886 ( 3.391 -8.011 4.781) 9.926 1.919 ( 3.860 1.523 7.799) 8.834 1.953 ( 3.600 -5.636 5.693) 8.782 1.992 ( 6.733 -7.080 7.184) 12.127 2.098 ( 2.536 1.563 5.009) 5.828 2.159 ( 0.729 2.981 0.270) 3.081 2.177 ( -4.140 0.674 6.362) 7.620 2.191 ( -5.152 3.189 6.306) 8.745 2.248 ( -1.630 0.478 5.155) 5.427 2.327 ( -3.014 -6.263 5.616) 8.936 2.387 ( -4.986 2.585 4.827) 7.405 2.404 ( -2.500 -0.593 3.173) 4.083 2.453 ( -1.919 -3.422 2.229) 4.513 2.476 ( 0.651 -5.427 -0.501) 5.489 2.479 ( -1.961 -2.479 4.176) 5.238 2.546 ( -5.312 -7.944 5.482) 11.017 2.635 ( -7.067 6.365 2.117) 9.743 2.757 ( -6.583 -4.847 -0.499) 8.191 2.871 ( -0.044 7.638 3.889) 8.572 2.948 ( 4.280 0.660 2.524) 5.013 3.019 ( -4.766 6.062 1.598) 7.875 3.066 ( 1.073 4.847 0.976) 5.059 3.135 ( 1.415 -0.187 -1.398) 1.998 3.152 ( 3.333 5.527 -2.104) 6.789 3.171 ( -1.960 -6.502 -0.566) 6.814 3.264 ( 1.450 -3.774 -1.180) 4.212 3.273 ( 3.141 2.512 -1.421) 4.265 3.338 ( 3.720 -1.327 -0.804) 4.031 3.384 ( 1.257 1.755 -2.640) 3.411 3.398 ( -0.360 -0.094 -4.857) 4.871 3.444 ( -0.081 1.683 0.557) 1.775 3.479 ( -0.246 2.148 -3.526) 4.136 3.500 ( 0.874 -0.932 -0.516) 1.378 3.526 ( 0.705 -1.288 -3.923) 4.189 3.531 ( -0.698 0.164 -5.160) 5.210 3.596 ( 1.407 -4.923 -3.843) 6.402 3.645 ( -0.357 4.549 3.648) 5.842 3.663 ( 2.710 1.990 -0.334) 3.378 3.711 ( 1.682 2.397 0.440) 2.961 3.743 ( 3.786 1.388 2.795) 4.906 3.800 ( -2.277 3.736 3.490) 5.597 3.824 ( -2.032 1.014 2.101) 3.094 3.845 ( 1.477 -0.038 3.871) 4.143 3.867 ( 0.694 -2.350 2.326) 3.379 3.889 ( -1.263 0.592 5.851) 6.015 3.911 ( 1.202 -0.785 2.176) 2.607 3.938 ( 0.748 -1.320 2.072) 2.568 3.964 ( 1.441 -0.566 6.058) 6.253 3.983 ( 1.743 -0.404 2.071) 2.737 3.993 ( 2.344 -1.118 -2.398) 3.535 4.015 ( 2.836 -1.228 -1.965) 3.663 4.021 ( 0.488 -2.056 3.060) 3.719 4.075 ( -0.208 2.738 -2.363) 3.622 4.106 ( -3.657 -0.429 -3.757) 5.260 4.122 ( -0.636 0.559 -0.994) 1.306 4.145 ( -2.186 0.714 -4.106) 4.706 4.183 ( -1.093 -1.708 3.302) 3.875 4.195 ( -1.825 -1.022 2.732) 3.441 4.271 ( 1.638 2.890 2.898) 4.408 4.285 ( 1.607 -0.130 2.356) 2.855 4.369 ( -0.184 -1.731 0.185) 1.751 4.395 ( 1.567 -1.906 0.295) 2.485 4.424 ( -2.798 1.296 -0.701) 3.162 4.451 ( -0.839 0.070 1.710) 1.906 4.499 ( -0.162 -1.722 3.425) 3.837 4.508 ( 0.540 -2.212 4.543) 5.081 4.534 ( 2.604 1.055 0.619) 2.877 4.568 ( 0.758 -0.355 3.032) 3.146 4.588 ( 1.044 -0.879 0.838) 1.602 4.608 ( -0.018 -0.582 -0.571) 0.816 4.668 ( 1.704 1.804 -0.832) 2.617 4.711 ( -1.337 0.406 3.156) 3.451 4.730 ( -2.306 -1.632 0.393) 2.852 4.753 ( 0.213 -1.207 0.485) 1.318 4.797 ( 0.128 1.232 0.550) 1.355 4.821 ( -0.265 -0.526 2.061) 2.144 4.849 ( -0.986 0.345 2.023) 2.277 4.852 ( -0.672 0.156 3.387) 3.456 4.902 ( -1.397 -0.334 4.602) 4.821 4.920 ( -2.443 -0.832 3.875) 4.656 4.974 ( -3.365 -0.274 0.226) 3.383 5.008 ( -2.710 -2.713 1.270) 4.040 5.104 ( 1.331 2.906 -0.960) 3.337 5.118 ( 0.759 2.480 -0.315) 2.613 5.150 ( -1.377 -0.516 1.852) 2.365 5.174 ( -1.288 -1.667 -0.618) 2.196 5.244 ( 0.484 1.102 -3.116) 3.340 5.289 ( -0.343 0.554 -3.498) 3.558 5.303 ( 2.328 -2.377 -2.024) 3.894 5.335 ( 3.066 -4.591 -1.097) 5.629 5.459 ( 2.339 4.659 0.324) 5.223 5.536 ( -2.397 2.794 -1.583) 4.007 5.556 ( 3.012 -3.759 -2.351) 5.360 5.601 ( -0.160 -1.749 -3.170) 3.624 5.712 ( 0.501 1.109 -4.040) 4.220 5.736 ( 0.385 -1.157 -5.504) 5.637 5.965 ( -2.108 1.943 -7.793) 8.303 5.997 ( -4.949 -0.767 -6.492) 8.199 6.464 ( 1.056 0.427 -1.694) 2.042 6.471 ( 0.834 -0.206 -1.720) 1.923 7.638 ( -0.222 1.614 -1.429) 2.168 7.659 ( -0.621 -0.668 -1.947) 2.151 ======================= Grid point 22 (12/42) ======================= q-point: (-0.50 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( -9.382 5.767 8.663) 14.012 0.889 ( 9.382 5.767 8.663) 14.012 0.923 ( -11.344 8.139 10.805) 17.654 0.923 ( 11.344 8.139 10.805) 17.654 1.036 ( -3.711 1.650 12.287) 12.941 1.036 ( 3.711 1.650 12.287) 12.941 1.134 ( -13.505 -9.730 7.323) 18.184 1.134 ( 13.505 -9.730 7.323) 18.184 1.297 ( -5.823 -11.238 4.655) 13.486 1.297 ( 5.823 -11.238 4.655) 13.486 1.552 ( -1.838 10.269 3.214) 10.916 1.552 ( 1.838 10.269 3.214) 10.916 1.698 ( -4.163 2.273 7.062) 8.507 1.698 ( 4.163 2.273 7.062) 8.507 1.759 ( -6.427 5.905 13.849) 16.370 1.759 ( 6.427 5.905 13.849) 16.370 1.795 ( -8.672 0.064 7.727) 11.615 1.795 ( 8.672 0.064 7.727) 11.615 1.919 ( -3.369 -0.315 4.962) 6.006 1.919 ( 3.369 -0.315 4.962) 6.006 2.005 ( -2.689 1.960 9.472) 10.040 2.005 ( 2.689 1.960 9.472) 10.040 2.117 ( -4.484 -0.422 3.446) 5.671 2.117 ( 4.484 -0.422 3.446) 5.671 2.191 ( -7.585 -7.544 6.380) 12.456 2.191 ( 7.585 -7.544 6.380) 12.456 2.270 ( -2.593 -3.736 2.684) 5.280 2.270 ( 2.593 -3.736 2.684) 5.280 2.335 ( -5.419 -5.654 7.814) 11.063 2.335 ( 5.419 -5.654 7.814) 11.063 2.434 ( -2.557 -2.814 3.873) 5.428 2.434 ( 2.557 -2.814 3.873) 5.428 2.510 ( -3.857 1.559 -0.814) 4.239 2.510 ( 3.857 1.559 -0.814) 4.239 2.609 ( -7.451 -3.691 -1.413) 8.434 2.609 ( 7.451 -3.691 -1.413) 8.434 2.925 ( -4.672 9.439 3.018) 10.956 2.925 ( 4.672 9.439 3.018) 10.956 3.038 ( -4.143 0.057 2.365) 4.771 3.038 ( 4.143 0.057 2.365) 4.771 3.148 ( -0.438 -3.735 -1.092) 3.916 3.148 ( 0.438 -3.735 -1.092) 3.916 3.230 ( -4.444 3.852 -2.272) 6.304 3.230 ( 4.444 3.852 -2.272) 6.304 3.339 ( -3.002 1.809 -2.335) 4.212 3.339 ( 3.002 1.809 -2.335) 4.212 3.401 ( -2.792 0.112 -3.346) 4.360 3.401 ( 2.792 0.112 -3.346) 4.360 3.460 ( -2.666 1.440 -1.315) 3.302 3.460 ( 2.666 1.440 -1.315) 3.302 3.493 ( -1.832 0.047 -4.535) 4.891 3.493 ( 1.832 0.047 -4.535) 4.891 3.580 ( -2.075 -1.835 -0.972) 2.935 3.580 ( 2.075 -1.835 -0.972) 2.935 3.676 ( -2.528 4.476 3.787) 6.385 3.676 ( 2.528 4.476 3.787) 6.385 3.768 ( -3.254 1.811 0.685) 3.787 3.768 ( 3.254 1.811 0.685) 3.787 3.794 ( -1.728 0.819 2.003) 2.769 3.794 ( 1.728 0.819 2.003) 2.769 3.871 ( -0.570 -2.345 4.522) 5.126 3.871 ( 0.570 -2.345 4.522) 5.126 3.889 ( -2.996 -0.540 2.303) 3.817 3.889 ( 2.996 -0.540 2.303) 3.817 3.952 ( -1.015 -3.046 4.060) 5.176 3.952 ( 1.015 -3.046 4.060) 5.176 4.029 ( -0.966 0.137 0.294) 1.019 4.029 ( 0.966 0.137 0.294) 1.019 4.049 ( -3.099 3.422 -2.720) 5.358 4.049 ( 3.099 3.422 -2.720) 5.358 4.059 ( -0.751 -1.143 -1.906) 2.346 4.059 ( 0.751 -1.143 -1.906) 2.346 4.104 ( -3.630 -3.052 -3.030) 5.628 4.104 ( 3.630 -3.052 -3.030) 5.628 4.175 ( -1.304 -1.699 3.938) 4.483 4.175 ( 1.304 -1.699 3.938) 4.483 4.303 ( -1.106 1.369 5.155) 5.447 4.303 ( 1.106 1.369 5.155) 5.447 4.373 ( -2.113 1.064 -2.669) 3.567 4.373 ( 2.113 1.064 -2.669) 3.567 4.421 ( -1.573 -1.227 0.177) 2.003 4.421 ( 1.573 -1.227 0.177) 2.003 4.535 ( -2.215 -2.839 1.132) 3.774 4.535 ( 2.215 -2.839 1.132) 3.774 4.556 ( -1.605 -0.424 5.616) 5.857 4.556 ( 1.605 -0.424 5.616) 5.857 4.576 ( -1.309 -0.512 1.595) 2.126 4.576 ( 1.309 -0.512 1.595) 2.126 4.706 ( -2.510 3.533 0.779) 4.403 4.706 ( 2.510 3.533 0.779) 4.403 4.741 ( -3.032 0.240 -0.035) 3.041 4.741 ( 3.032 0.240 -0.035) 3.041 4.807 ( -1.178 0.644 1.323) 1.885 4.807 ( 1.178 0.644 1.323) 1.885 4.842 ( -0.596 0.280 2.048) 2.151 4.842 ( 0.596 0.280 2.048) 2.151 4.887 ( -0.578 -0.543 4.599) 4.667 4.887 ( 0.578 -0.543 4.599) 4.667 4.950 ( -2.241 -4.259 1.663) 5.091 4.950 ( 2.241 -4.259 1.663) 5.091 5.118 ( -0.782 1.888 -1.026) 2.287 5.118 ( 0.782 1.888 -1.026) 2.287 5.153 ( -1.049 -1.054 0.945) 1.762 5.153 ( 1.049 -1.054 0.945) 1.762 5.272 ( -1.795 1.387 -3.166) 3.895 5.272 ( 1.795 1.387 -3.166) 3.895 5.351 ( -1.933 -2.640 -2.372) 4.041 5.351 ( 1.933 -2.640 -2.372) 4.041 5.493 ( -1.848 4.506 -2.038) 5.279 5.493 ( 1.848 4.506 -2.038) 5.279 5.593 ( -0.928 -4.076 -2.284) 4.764 5.593 ( 0.928 -4.076 -2.284) 4.764 5.734 ( -1.129 1.636 -4.957) 5.340 5.734 ( 1.129 1.636 -4.957) 5.340 5.940 ( -0.563 0.637 -6.316) 6.373 5.940 ( 0.563 0.637 -6.316) 6.373 6.478 ( -0.248 0.045 -1.968) 1.984 6.478 ( 0.248 0.045 -1.968) 1.984 7.644 ( -0.832 0.208 -1.328) 1.581 7.644 ( 0.832 0.208 -1.328) 1.581 ======================= Grid point 30 (13/42) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 0.000 0.000 21.510) 21.510 0.922 ( 0.000 0.000 21.816) 21.816 1.231 ( 0.000 0.000 13.028) 13.028 1.319 ( 0.000 0.000 10.449) 10.449 1.354 ( 0.000 0.000 9.801) 9.801 1.413 ( 0.000 0.000 9.026) 9.026 1.473 ( 0.000 0.000 5.768) 5.768 1.497 ( 0.000 0.000 16.246) 16.246 1.553 ( 0.000 0.000 9.356) 9.356 1.564 ( 0.000 0.000 19.262) 19.262 1.600 ( 0.000 0.000 3.098) 3.098 1.656 ( 0.000 0.000 2.447) 2.447 1.677 ( 0.000 0.000 21.649) 21.649 1.732 ( 0.000 0.000 6.260) 6.260 1.797 ( 0.000 0.000 10.773) 10.773 1.910 ( 0.000 0.000 5.775) 5.775 1.931 ( 0.000 0.000 8.358) 8.358 1.979 ( 0.000 0.000 3.686) 3.686 1.980 ( 0.000 0.000 7.928) 7.928 2.021 ( 0.000 0.000 3.202) 3.202 2.061 ( 0.000 0.000 4.261) 4.261 2.133 ( 0.000 0.000 2.388) 2.388 2.151 ( 0.000 0.000 12.166) 12.166 2.219 ( 0.000 0.000 -1.748) 1.748 2.346 ( 0.000 0.000 14.843) 14.843 2.359 ( 0.000 0.000 -1.673) 1.673 2.371 ( 0.000 0.000 11.194) 11.194 2.487 ( 0.000 0.000 11.207) 11.207 2.526 ( 0.000 0.000 5.258) 5.258 2.576 ( 0.000 0.000 7.235) 7.235 2.684 ( 0.000 0.000 10.847) 10.847 2.691 ( 0.000 0.000 -3.233) 3.233 2.718 ( 0.000 0.000 6.226) 6.226 2.782 ( 0.000 0.000 11.297) 11.297 2.799 ( 0.000 0.000 14.197) 14.197 2.867 ( 0.000 0.000 10.211) 10.211 2.941 ( 0.000 0.000 2.851) 2.851 2.989 ( 0.000 0.000 6.595) 6.595 3.029 ( 0.000 0.000 2.236) 2.236 3.029 ( 0.000 0.000 3.436) 3.436 3.029 ( 0.000 0.000 6.136) 6.136 3.092 ( 0.000 0.000 -5.372) 5.372 3.167 ( 0.000 0.000 -2.657) 2.657 3.191 ( 0.000 0.000 -4.516) 4.516 3.227 ( 0.000 0.000 -5.152) 5.152 3.250 ( 0.000 0.000 -2.008) 2.008 3.357 ( 0.000 0.000 -3.773) 3.773 3.382 ( 0.000 0.000 3.553) 3.553 3.386 ( 0.000 0.000 6.359) 6.359 3.456 ( 0.000 0.000 -1.784) 1.784 3.465 ( 0.000 0.000 0.054) 0.054 3.498 ( 0.000 0.000 -7.214) 7.214 3.544 ( 0.000 0.000 -2.025) 2.025 3.578 ( 0.000 0.000 -0.144) 0.144 3.578 ( 0.000 0.000 2.555) 2.555 3.620 ( 0.000 0.000 -4.833) 4.833 3.648 ( 0.000 0.000 1.976) 1.976 3.689 ( 0.000 0.000 -3.143) 3.143 3.815 ( 0.000 0.000 -5.418) 5.418 3.818 ( 0.000 0.000 -4.008) 4.008 3.820 ( 0.000 0.000 -2.494) 2.494 3.852 ( 0.000 0.000 -0.916) 0.916 3.896 ( 0.000 0.000 0.628) 0.628 3.941 ( 0.000 0.000 -1.881) 1.881 3.952 ( 0.000 0.000 7.383) 7.383 3.987 ( 0.000 0.000 3.082) 3.082 4.030 ( 0.000 0.000 -2.674) 2.674 4.049 ( 0.000 0.000 1.129) 1.129 4.055 ( 0.000 0.000 2.730) 2.730 4.055 ( 0.000 0.000 6.256) 6.256 4.071 ( 0.000 0.000 0.642) 0.642 4.151 ( 0.000 0.000 1.960) 1.960 4.161 ( 0.000 0.000 5.556) 5.556 4.213 ( 0.000 0.000 6.534) 6.534 4.216 ( 0.000 0.000 3.150) 3.150 4.318 ( 0.000 0.000 6.897) 6.897 4.326 ( 0.000 0.000 7.454) 7.454 4.341 ( 0.000 0.000 1.510) 1.510 4.357 ( 0.000 0.000 -4.293) 4.293 4.385 ( 0.000 0.000 2.760) 2.760 4.423 ( 0.000 0.000 2.270) 2.270 4.498 ( 0.000 0.000 -0.770) 0.770 4.540 ( 0.000 0.000 1.712) 1.712 4.544 ( 0.000 0.000 0.162) 0.162 4.574 ( 0.000 0.000 0.437) 0.437 4.600 ( 0.000 0.000 -1.977) 1.977 4.612 ( 0.000 0.000 6.946) 6.946 4.695 ( 0.000 0.000 -1.862) 1.862 4.696 ( 0.000 0.000 7.223) 7.223 4.743 ( 0.000 0.000 -0.702) 0.702 4.754 ( 0.000 0.000 -2.265) 2.265 4.760 ( 0.000 0.000 -0.230) 0.230 4.845 ( 0.000 0.000 -2.852) 2.852 4.873 ( 0.000 0.000 -0.203) 0.203 4.886 ( 0.000 0.000 4.919) 4.919 4.888 ( 0.000 0.000 -0.223) 0.223 4.965 ( 0.000 0.000 -1.139) 1.139 4.989 ( 0.000 0.000 0.536) 0.536 4.998 ( 0.000 0.000 3.235) 3.235 5.003 ( 0.000 0.000 -1.720) 1.720 5.004 ( 0.000 0.000 -2.946) 2.946 5.118 ( 0.000 0.000 1.558) 1.558 5.146 ( 0.000 0.000 -0.300) 0.300 5.146 ( 0.000 0.000 -3.828) 3.828 5.152 ( 0.000 0.000 -7.947) 7.947 5.158 ( 0.000 0.000 -3.330) 3.330 5.247 ( 0.000 0.000 -4.324) 4.324 5.399 ( 0.000 0.000 -6.530) 6.530 5.434 ( 0.000 0.000 2.045) 2.045 5.442 ( 0.000 0.000 -7.952) 7.952 5.443 ( 0.000 0.000 4.829) 4.829 5.547 ( 0.000 0.000 -1.271) 1.271 5.562 ( 0.000 0.000 -8.507) 8.507 5.659 ( 0.000 0.000 -7.311) 7.311 5.744 ( 0.000 0.000 -10.875) 10.875 6.050 ( 0.000 0.000 -3.326) 3.326 6.416 ( 0.000 0.000 -1.700) 1.700 6.437 ( 0.000 0.000 -1.246) 1.246 7.594 ( 0.000 0.000 -0.450) 0.450 7.626 ( 0.000 0.000 -1.771) 1.771 ======================= Grid point 31 (14/42) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 5.369 0.000 19.898) 20.610 0.964 ( 5.529 0.000 20.002) 20.752 1.231 ( -1.521 0.000 13.333) 13.420 1.251 ( -8.874 0.000 12.996) 15.737 1.341 ( 1.140 0.000 11.340) 11.397 1.371 ( -2.809 0.000 8.287) 8.750 1.444 ( -4.640 0.000 10.770) 11.727 1.459 ( -2.954 0.000 12.505) 12.850 1.529 ( -1.058 0.000 7.891) 7.961 1.588 ( -2.668 0.000 5.414) 6.036 1.603 ( -0.744 0.000 6.940) 6.979 1.631 ( -0.826 0.000 4.705) 4.776 1.708 ( 10.294 0.000 15.454) 18.568 1.800 ( 6.670 0.000 17.420) 18.653 1.862 ( -7.348 0.000 8.778) 11.447 1.868 ( -1.545 0.000 4.641) 4.891 1.879 ( 1.055 0.000 11.500) 11.548 1.931 ( 0.112 0.000 3.541) 3.543 1.981 ( -2.216 0.000 1.381) 2.611 2.054 ( 9.586 0.000 8.383) 12.734 2.159 ( 3.373 0.000 2.932) 4.469 2.204 ( 8.019 0.000 6.472) 10.305 2.228 ( 6.062 0.000 12.897) 14.251 2.262 ( 3.054 0.000 2.792) 4.138 2.337 ( -1.207 0.000 10.843) 10.910 2.352 ( -0.762 0.000 8.311) 8.346 2.383 ( 0.849 0.000 1.678) 1.880 2.420 ( -3.773 0.000 5.353) 6.549 2.549 ( -2.993 0.000 10.628) 11.041 2.550 ( -2.653 0.000 6.107) 6.658 2.613 ( -7.491 0.000 13.217) 15.192 2.627 ( -6.233 0.000 -2.789) 6.828 2.657 ( -2.528 0.000 9.262) 9.600 2.724 ( -8.371 0.000 2.350) 8.695 2.798 ( 0.089 0.000 12.152) 12.153 2.808 ( -3.469 0.000 9.620) 10.226 2.930 ( 2.647 0.000 5.620) 6.212 2.941 ( -3.475 0.000 9.283) 9.912 3.003 ( -0.515 0.000 3.848) 3.883 3.062 ( 1.822 0.000 4.185) 4.565 3.084 ( 3.157 0.000 1.147) 3.358 3.147 ( 5.221 0.000 -2.382) 5.739 3.181 ( 0.713 0.000 -3.212) 3.290 3.209 ( 1.882 0.000 -2.884) 3.444 3.247 ( 1.891 0.000 -4.420) 4.808 3.255 ( -1.058 0.000 -1.965) 2.232 3.324 ( -3.822 0.000 -1.039) 3.961 3.332 ( -1.436 0.000 1.374) 1.987 3.423 ( -3.744 0.000 -0.723) 3.813 3.427 ( -0.247 0.000 1.667) 1.685 3.465 ( 2.229 0.000 -1.519) 2.698 3.532 ( -0.279 0.000 -0.691) 0.745 3.542 ( 0.171 0.000 -1.524) 1.534 3.573 ( -1.968 0.000 -0.461) 2.021 3.584 ( 4.499 0.000 -2.839) 5.319 3.653 ( 2.647 0.000 0.712) 2.741 3.696 ( 6.117 0.000 -3.645) 7.120 3.733 ( 2.793 0.000 -2.529) 3.768 3.783 ( -2.964 0.000 -5.036) 5.844 3.821 ( -0.094 0.000 0.276) 0.292 3.830 ( 1.228 0.000 -3.815) 4.008 3.857 ( -0.215 0.000 -0.623) 0.659 3.879 ( -1.018 0.000 -3.581) 3.723 3.911 ( -5.892 0.000 -3.224) 6.717 3.968 ( 2.319 0.000 4.518) 5.078 3.985 ( 2.831 0.000 2.373) 3.694 4.009 ( -0.458 0.000 3.390) 3.421 4.051 ( 0.803 0.000 2.586) 2.708 4.067 ( -0.368 0.000 1.662) 1.702 4.074 ( 0.196 0.000 1.998) 2.007 4.129 ( 4.916 0.000 4.400) 6.597 4.142 ( -0.337 0.000 4.027) 4.041 4.176 ( 1.093 0.000 4.268) 4.406 4.183 ( -0.440 0.000 6.425) 6.440 4.269 ( 1.892 0.000 2.209) 2.908 4.286 ( -0.048 0.000 3.316) 3.316 4.314 ( -1.152 0.000 6.693) 6.791 4.333 ( -1.084 0.000 4.307) 4.442 4.340 ( -1.395 0.000 -3.591) 3.853 4.432 ( 2.141 0.000 3.110) 3.775 4.442 ( 1.274 0.000 3.077) 3.330 4.491 ( -3.016 0.000 1.470) 3.355 4.511 ( 0.941 0.000 -1.008) 1.379 4.565 ( -0.426 0.000 0.298) 0.520 4.571 ( 0.938 0.000 0.246) 0.970 4.611 ( 2.795 0.000 -2.307) 3.624 4.653 ( 3.799 0.000 6.199) 7.270 4.680 ( -2.301 0.000 -0.779) 2.429 4.702 ( 0.613 0.000 4.296) 4.340 4.741 ( -2.218 0.000 -0.580) 2.293 4.756 ( 0.029 0.000 -0.225) 0.227 4.756 ( 0.922 0.000 0.900) 1.289 4.819 ( -3.642 0.000 3.082) 4.771 4.833 ( -3.744 0.000 -1.066) 3.893 4.853 ( -1.377 0.000 -2.276) 2.660 4.861 ( -1.727 0.000 1.569) 2.333 4.943 ( -2.075 0.000 -1.564) 2.599 4.961 ( -2.565 0.000 0.046) 2.565 5.009 ( 2.712 0.000 -1.045) 2.907 5.021 ( 1.747 0.000 -1.538) 2.327 5.027 ( 2.102 0.000 0.782) 2.243 5.089 ( -2.146 0.000 -1.554) 2.649 5.133 ( -1.716 0.000 -3.543) 3.937 5.142 ( -1.677 0.000 -1.085) 1.997 5.172 ( 1.506 0.000 -3.086) 3.434 5.187 ( 2.202 0.000 -4.071) 4.628 5.289 ( 3.817 0.000 -4.848) 6.171 5.368 ( -3.136 0.000 -1.771) 3.601 5.403 ( -0.230 0.000 -6.223) 6.228 5.420 ( -1.854 0.000 2.455) 3.076 5.529 ( 0.205 0.000 -3.631) 3.636 5.531 ( 4.676 0.000 -1.427) 4.889 5.598 ( 2.394 0.000 -6.529) 6.954 5.624 ( -2.095 0.000 -6.367) 6.703 5.765 ( 1.667 0.000 -9.070) 9.222 5.970 ( -7.949 0.000 -1.978) 8.192 6.424 ( 0.847 0.000 -1.835) 2.021 6.440 ( 0.172 0.000 -1.560) 1.569 7.600 ( 0.618 0.000 -0.668) 0.910 7.624 ( -0.330 0.000 -1.755) 1.786 ======================= Grid point 32 (15/42) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( -8.799 0.000 16.441) 18.647 1.088 ( 8.799 0.000 16.441) 18.647 1.113 ( -10.134 0.000 15.170) 18.243 1.113 ( 10.134 0.000 15.170) 18.243 1.345 ( -0.404 0.000 13.521) 13.527 1.345 ( 0.404 0.000 13.521) 13.527 1.443 ( -2.628 0.000 8.974) 9.351 1.443 ( 2.628 0.000 8.974) 9.351 1.491 ( -3.454 0.000 8.097) 8.803 1.491 ( 3.454 0.000 8.097) 8.803 1.674 ( -3.821 0.000 6.276) 7.348 1.674 ( 3.821 0.000 6.276) 7.348 1.739 ( -1.977 0.000 6.749) 7.033 1.739 ( 1.977 0.000 6.749) 7.033 1.852 ( -3.775 0.000 5.310) 6.515 1.852 ( 3.775 0.000 5.310) 6.515 1.940 ( -1.366 0.000 2.887) 3.194 1.940 ( 1.366 0.000 2.887) 3.194 2.108 ( -13.028 0.000 21.109) 24.806 2.108 ( 13.028 0.000 21.109) 24.806 2.215 ( -2.506 0.000 5.009) 5.600 2.215 ( 2.506 0.000 5.009) 5.600 2.279 ( -2.953 0.000 16.062) 16.331 2.279 ( 2.953 0.000 16.062) 16.331 2.338 ( -3.759 0.000 5.785) 6.899 2.338 ( 3.759 0.000 5.785) 6.899 2.389 ( -2.427 0.000 3.584) 4.328 2.389 ( 2.427 0.000 3.584) 4.328 2.486 ( -5.018 0.000 3.871) 6.338 2.486 ( 5.018 0.000 3.871) 6.338 2.573 ( -4.422 0.000 -2.087) 4.890 2.573 ( 4.422 0.000 -2.087) 4.890 2.619 ( -1.170 0.000 7.943) 8.029 2.619 ( 1.170 0.000 7.943) 8.029 2.800 ( -0.316 0.000 11.580) 11.584 2.800 ( 0.316 0.000 11.580) 11.584 2.910 ( -0.869 0.000 7.678) 7.727 2.910 ( 0.869 0.000 7.678) 7.727 3.056 ( -2.819 0.000 3.698) 4.650 3.056 ( 2.819 0.000 3.698) 4.650 3.166 ( -5.150 0.000 0.206) 5.154 3.166 ( 5.150 0.000 0.206) 5.154 3.218 ( -1.615 0.000 -1.336) 2.096 3.218 ( 1.615 0.000 -1.336) 2.096 3.235 ( -4.169 0.000 -0.141) 4.172 3.235 ( 4.169 0.000 -0.141) 4.172 3.299 ( -2.591 0.000 -2.248) 3.430 3.299 ( 2.591 0.000 -2.248) 3.430 3.404 ( -1.422 0.000 -1.348) 1.960 3.404 ( 1.422 0.000 -1.348) 1.960 3.515 ( -3.038 0.000 1.324) 3.314 3.515 ( 3.038 0.000 1.324) 3.314 3.536 ( -0.182 0.000 -2.932) 2.938 3.536 ( 0.182 0.000 -2.932) 2.938 3.683 ( -4.554 0.000 -2.894) 5.396 3.683 ( 4.554 0.000 -2.894) 5.396 3.743 ( -2.640 0.000 0.243) 2.651 3.743 ( 2.640 0.000 0.243) 2.651 3.779 ( -2.051 0.000 -2.290) 3.074 3.779 ( 2.051 0.000 -2.290) 3.074 3.846 ( -0.090 0.000 -2.495) 2.497 3.846 ( 0.090 0.000 -2.495) 2.497 3.867 ( -0.296 0.000 -7.321) 7.327 3.867 ( 0.296 0.000 -7.321) 7.327 4.014 ( -0.000 0.000 3.088) 3.088 4.014 ( 0.000 0.000 3.088) 3.088 4.025 ( -3.434 0.000 5.416) 6.413 4.025 ( 3.434 0.000 5.416) 6.413 4.064 ( -0.668 0.000 1.153) 1.332 4.064 ( 0.668 0.000 1.153) 1.332 4.155 ( -1.080 0.000 5.976) 6.073 4.155 ( 1.080 0.000 5.976) 6.073 4.193 ( -0.635 0.000 5.567) 5.603 4.193 ( 0.635 0.000 5.567) 5.603 4.295 ( -3.409 0.000 -2.341) 4.135 4.295 ( 3.409 0.000 -2.341) 4.135 4.302 ( -0.034 0.000 5.185) 5.185 4.302 ( 0.034 0.000 5.185) 5.185 4.388 ( -6.304 0.000 3.435) 7.179 4.388 ( 6.304 0.000 3.435) 7.179 4.456 ( -0.823 0.000 2.401) 2.538 4.456 ( 0.823 0.000 2.401) 2.538 4.531 ( -2.014 0.000 -1.398) 2.452 4.531 ( 2.014 0.000 -1.398) 2.452 4.620 ( -3.621 0.000 0.842) 3.717 4.620 ( 3.621 0.000 0.842) 3.717 4.696 ( -2.563 0.000 0.607) 2.634 4.696 ( 2.563 0.000 0.607) 2.634 4.712 ( -0.613 0.000 4.894) 4.932 4.712 ( 0.613 0.000 4.894) 4.932 4.744 ( -1.413 0.000 -2.775) 3.114 4.744 ( 1.413 0.000 -2.775) 3.114 4.780 ( -1.451 0.000 4.525) 4.752 4.780 ( 1.451 0.000 4.525) 4.752 4.847 ( -0.005 0.000 -2.387) 2.387 4.847 ( 0.005 0.000 -2.387) 2.387 4.928 ( -0.751 0.000 -0.789) 1.089 4.928 ( 0.751 0.000 -0.789) 1.089 5.043 ( -1.531 0.000 -2.877) 3.259 5.043 ( 1.531 0.000 -2.877) 3.259 5.074 ( -1.898 0.000 1.284) 2.292 5.074 ( 1.898 0.000 1.284) 2.292 5.099 ( -1.305 0.000 -3.313) 3.561 5.099 ( 1.305 0.000 -3.313) 3.561 5.198 ( -0.970 0.000 -3.197) 3.341 5.198 ( 0.970 0.000 -3.197) 3.341 5.336 ( -1.137 0.000 -2.879) 3.095 5.336 ( 1.137 0.000 -2.879) 3.095 5.395 ( -0.043 0.000 -2.380) 2.380 5.395 ( 0.043 0.000 -2.380) 2.380 5.550 ( -1.461 0.000 -3.356) 3.660 5.550 ( 1.461 0.000 -3.356) 3.660 5.626 ( -0.064 0.000 -5.606) 5.607 5.626 ( 0.064 0.000 -5.606) 5.607 5.827 ( -6.583 0.000 -3.635) 7.520 5.827 ( 6.583 0.000 -3.635) 7.520 6.438 ( -0.493 0.000 -1.950) 2.011 6.438 ( 0.493 0.000 -1.950) 2.011 7.613 ( -0.824 0.000 -1.253) 1.500 7.613 ( 0.824 0.000 -1.253) 1.500 ======================= Grid point 35 (16/42) ======================= q-point: ( 0.00 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 0.000 2.604 20.147) 20.314 0.975 ( 0.000 3.606 19.142) 19.479 1.099 ( 0.000 -8.825 13.701) 16.298 1.179 ( 0.000 -10.347 15.357) 18.517 1.310 ( 0.000 -0.110 12.742) 12.742 1.340 ( 0.000 -2.660 11.786) 12.082 1.530 ( 0.000 8.675 9.445) 12.824 1.598 ( 0.000 1.438 3.848) 4.108 1.629 ( 0.000 -1.548 2.535) 2.970 1.631 ( 0.000 5.862 13.151) 14.399 1.694 ( 0.000 8.646 5.732) 10.374 1.734 ( 0.000 -6.873 11.332) 13.254 1.736 ( 0.000 3.958 8.528) 9.402 1.786 ( 0.000 5.027 6.418) 8.153 1.799 ( 0.000 -2.727 7.202) 7.701 1.853 ( 0.000 0.023 9.735) 9.735 1.867 ( 0.000 12.750 20.215) 23.900 1.933 ( 0.000 -7.833 4.274) 8.923 1.958 ( 0.000 -5.137 8.436) 9.877 2.005 ( 0.000 2.978 4.908) 5.740 2.113 ( 0.000 -2.237 5.139) 5.604 2.166 ( 0.000 10.714 4.458) 11.605 2.187 ( 0.000 -12.024 10.411) 15.905 2.244 ( 0.000 4.341 8.681) 9.706 2.266 ( 0.000 2.201 2.099) 3.041 2.366 ( 0.000 0.534 10.573) 10.587 2.383 ( 0.000 0.479 3.778) 3.809 2.412 ( 0.000 -9.932 7.313) 12.334 2.473 ( 0.000 -4.253 6.166) 7.491 2.478 ( 0.000 -11.910 10.313) 15.754 2.583 ( 0.000 1.131 8.256) 8.333 2.633 ( 0.000 -4.086 9.103) 9.978 2.665 ( 0.000 3.618 3.361) 4.938 2.745 ( 0.000 -3.529 8.290) 9.010 2.899 ( 0.000 4.218 10.649) 11.453 2.949 ( 0.000 3.293 9.265) 9.832 2.967 ( 0.000 -3.661 6.062) 7.081 2.998 ( 0.000 6.730 -4.172) 7.919 3.014 ( 0.000 -2.985 4.010) 5.000 3.076 ( 0.000 -1.660 -1.919) 2.537 3.082 ( 0.000 3.780 0.763) 3.856 3.117 ( 0.000 7.588 2.875) 8.114 3.149 ( 0.000 -2.315 -1.454) 2.734 3.217 ( 0.000 -1.999 -1.379) 2.428 3.245 ( 0.000 4.932 -1.899) 5.285 3.290 ( 0.000 1.109 -2.882) 3.088 3.353 ( 0.000 0.786 -1.445) 1.645 3.390 ( 0.000 -0.020 1.369) 1.369 3.397 ( 0.000 0.817 4.165) 4.245 3.430 ( 0.000 -3.006 0.522) 3.051 3.457 ( 0.000 -0.925 -3.179) 3.311 3.461 ( 0.000 -4.537 -3.762) 5.894 3.488 ( 0.000 0.214 1.401) 1.417 3.525 ( 0.000 -2.816 2.648) 3.866 3.620 ( 0.000 0.246 -2.246) 2.259 3.622 ( 0.000 1.306 -0.842) 1.553 3.695 ( 0.000 4.400 -4.375) 6.205 3.706 ( 0.000 2.324 -5.543) 6.010 3.789 ( 0.000 -2.565 -5.592) 6.152 3.792 ( 0.000 -2.527 -3.749) 4.521 3.850 ( 0.000 1.973 -3.986) 4.447 3.865 ( 0.000 -0.257 -4.212) 4.220 3.923 ( 0.000 2.621 2.885) 3.898 3.960 ( 0.000 3.133 -1.727) 3.578 3.965 ( 0.000 0.673 3.471) 3.536 3.991 ( 0.000 -1.188 3.603) 3.794 4.018 ( 0.000 -1.154 -4.438) 4.586 4.033 ( 0.000 -1.080 5.652) 5.754 4.047 ( 0.000 1.153 4.903) 5.037 4.099 ( 0.000 -2.432 6.013) 6.486 4.101 ( 0.000 1.184 7.329) 7.424 4.136 ( 0.000 -1.594 5.336) 5.569 4.156 ( 0.000 2.411 4.160) 4.808 4.170 ( 0.000 -0.906 3.677) 3.787 4.255 ( 0.000 3.295 2.032) 3.871 4.319 ( 0.000 -1.220 1.475) 1.915 4.334 ( 0.000 0.200 -2.956) 2.963 4.336 ( 0.000 1.212 3.589) 3.788 4.344 ( 0.000 -0.230 7.305) 7.308 4.397 ( 0.000 0.270 3.980) 3.989 4.468 ( 0.000 3.386 0.173) 3.391 4.474 ( 0.000 -3.033 -0.764) 3.128 4.499 ( 0.000 -0.399 -1.220) 1.284 4.513 ( 0.000 -1.935 1.520) 2.461 4.547 ( 0.000 -2.886 -0.072) 2.887 4.598 ( 0.000 -6.526 -1.086) 6.616 4.620 ( 0.000 2.417 -1.535) 2.863 4.641 ( 0.000 1.546 6.746) 6.921 4.673 ( 0.000 -0.708 5.273) 5.320 4.697 ( 0.000 -4.244 -1.678) 4.564 4.779 ( 0.000 2.032 -1.934) 2.805 4.805 ( 0.000 1.060 1.151) 1.565 4.842 ( 0.000 0.473 0.541) 0.719 4.859 ( 0.000 -0.136 4.259) 4.261 4.883 ( 0.000 0.085 2.112) 2.114 4.890 ( 0.000 -0.158 -2.131) 2.137 4.984 ( 0.000 -0.070 0.509) 0.514 4.989 ( 0.000 -0.435 2.448) 2.487 5.014 ( 0.000 0.940 -1.990) 2.201 5.018 ( 0.000 0.691 -0.973) 1.194 5.072 ( 0.000 6.403 -2.335) 6.815 5.111 ( 0.000 0.434 0.811) 0.919 5.123 ( 0.000 -0.842 -3.014) 3.129 5.155 ( 0.000 1.011 -4.893) 4.996 5.162 ( 0.000 -1.403 -1.218) 1.858 5.176 ( 0.000 -0.302 -4.277) 4.288 5.235 ( 0.000 -0.033 -4.100) 4.100 5.284 ( 0.000 -5.230 -1.593) 5.467 5.431 ( 0.000 0.612 -4.238) 4.282 5.438 ( 0.000 -0.206 -6.012) 6.016 5.540 ( 0.000 -0.272 -2.259) 2.275 5.541 ( 0.000 0.367 -3.686) 3.704 5.595 ( 0.000 5.004 -0.246) 5.010 5.651 ( 0.000 -1.176 -5.349) 5.477 5.778 ( 0.000 4.721 -9.815) 10.891 5.933 ( 0.000 -9.763 -3.357) 10.324 6.420 ( 0.000 0.461 -1.722) 1.783 6.431 ( 0.000 -0.557 -1.473) 1.575 7.609 ( 0.000 1.074 -1.259) 1.655 7.623 ( 0.000 -0.391 -1.730) 1.774 ======================= Grid point 36 (17/42) ======================= q-point: ( 0.25 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( 6.385 4.256 18.162) 19.717 1.044 ( 6.950 4.630 17.712) 19.582 1.138 ( 3.671 -8.030 12.572) 15.363 1.206 ( 3.390 -8.589 14.460) 17.157 1.305 ( -1.431 0.210 12.647) 12.729 1.329 ( -1.272 -2.365 12.654) 12.936 1.385 ( -9.706 5.295 11.469) 15.930 1.498 ( -7.847 1.342 8.597) 11.717 1.516 ( -10.604 -3.716 7.254) 13.374 1.590 ( -8.327 -6.309 9.107) 13.859 1.670 ( -2.792 6.871 7.182) 10.324 1.689 ( -3.565 4.499 5.062) 7.653 1.756 ( 4.976 1.596 7.085) 8.804 1.782 ( 1.443 0.987 5.268) 5.550 1.868 ( 2.113 -2.986 5.938) 6.974 1.882 ( 4.460 2.638 7.396) 9.030 1.955 ( 2.972 3.228 9.188) 10.182 1.984 ( 10.683 10.446 17.783) 23.227 2.063 ( 5.876 4.475 7.356) 10.424 2.096 ( 4.464 0.700 6.479) 7.899 2.129 ( 2.639 -2.992 9.563) 10.362 2.151 ( 3.453 2.430 3.489) 5.477 2.239 ( 2.966 -6.640 7.643) 10.550 2.262 ( 2.002 2.640 8.721) 9.329 2.290 ( 2.480 -2.162 4.687) 5.726 2.340 ( -3.231 -6.574 3.842) 8.271 2.369 ( -0.609 0.748 4.273) 4.380 2.394 ( -0.183 0.758 10.451) 10.480 2.458 ( -0.302 -5.736 7.817) 9.701 2.513 ( 0.384 -10.875 12.690) 16.717 2.564 ( -1.550 -0.115 5.831) 6.034 2.587 ( -3.581 -0.774 4.627) 5.901 2.640 ( -3.949 0.628 7.358) 8.374 2.656 ( -8.393 1.556 12.347) 15.011 2.752 ( -12.273 -2.222 1.801) 12.602 2.798 ( -9.836 -5.481 12.094) 16.524 2.979 ( 1.485 7.302 5.461) 9.239 3.028 ( 2.191 4.491 3.985) 6.391 3.066 ( -0.786 3.323 2.672) 4.336 3.079 ( 1.222 0.693 0.370) 1.453 3.109 ( 2.667 -1.848 0.687) 3.316 3.132 ( 2.762 0.385 0.123) 2.791 3.187 ( 1.152 -0.764 1.483) 2.028 3.225 ( 0.091 -1.692 -1.605) 2.334 3.248 ( 0.585 4.079 -1.860) 4.521 3.305 ( 1.556 1.473 -3.072) 3.745 3.323 ( -3.434 0.316 -1.963) 3.968 3.346 ( -1.100 0.227 -0.276) 1.157 3.407 ( -0.350 1.808 -1.948) 2.681 3.442 ( -0.043 -1.314 -2.261) 2.615 3.464 ( -0.450 0.271 -0.255) 0.584 3.489 ( 0.801 -1.004 1.541) 2.006 3.501 ( 2.530 -3.154 -3.244) 5.184 3.520 ( 1.031 -2.745 1.541) 3.312 3.649 ( 2.902 1.730 -0.687) 3.448 3.657 ( 3.470 0.279 -1.840) 3.938 3.723 ( 2.807 3.254 -4.911) 6.525 3.738 ( 2.171 1.582 -5.048) 5.718 3.788 ( -0.646 0.165 -1.914) 2.027 3.809 ( 1.976 -1.500 -2.179) 3.301 3.844 ( -0.283 0.700 -5.397) 5.450 3.856 ( 0.350 -0.374 -5.064) 5.090 3.927 ( -2.428 3.408 -3.308) 5.334 3.955 ( -4.276 1.813 -1.599) 4.912 3.976 ( 2.816 0.622 1.310) 3.167 3.980 ( 1.825 0.649 4.910) 5.278 3.993 ( -0.594 -0.155 3.791) 3.840 4.035 ( -0.010 -3.319 3.424) 4.768 4.056 ( -0.807 -0.087 6.510) 6.561 4.066 ( -1.206 -0.104 3.275) 3.491 4.130 ( 1.596 -0.497 7.067) 7.262 4.135 ( 0.111 -2.174 6.238) 6.607 4.169 ( 0.452 0.643 3.835) 3.915 4.185 ( 1.729 0.162 5.521) 5.788 4.251 ( -1.332 -0.772 0.159) 1.548 4.270 ( -2.444 -0.682 3.622) 4.423 4.316 ( 0.495 1.679 1.716) 2.451 4.355 ( 0.007 1.650 2.503) 2.998 4.360 ( 1.083 -0.008 2.924) 3.118 4.418 ( 0.524 2.331 3.649) 4.362 4.426 ( -2.074 -5.499 -0.688) 5.917 4.490 ( -0.428 -2.769 1.644) 3.249 4.501 ( 1.474 3.247 1.138) 3.743 4.549 ( 0.862 -0.324 -1.688) 1.923 4.565 ( 1.772 -1.994 0.996) 2.847 4.588 ( 1.184 -3.456 -1.026) 3.795 4.634 ( 1.034 2.217 0.600) 2.519 4.664 ( 2.435 0.303 4.781) 5.374 4.692 ( 1.008 -1.429 3.563) 3.969 4.709 ( 0.237 -3.632 -1.758) 4.042 4.770 ( -0.304 2.319 -1.234) 2.644 4.794 ( -0.835 1.076 2.543) 2.884 4.833 ( -2.391 0.659 4.272) 4.940 4.837 ( -0.393 -0.466 0.396) 0.727 4.860 ( -2.007 0.636 -0.317) 2.129 4.866 ( -1.886 0.615 -1.747) 2.643 4.951 ( -2.384 0.825 -0.521) 2.576 4.969 ( -2.383 1.599 -0.275) 2.883 4.984 ( -2.266 -1.122 0.687) 2.620 4.998 ( -0.803 -2.051 -1.551) 2.693 5.097 ( 0.591 2.226 0.671) 2.399 5.101 ( -1.096 1.385 -1.849) 2.557 5.135 ( -0.291 2.351 -3.357) 4.109 5.161 ( 2.886 1.052 -3.282) 4.495 5.176 ( 0.467 0.299 -0.156) 0.576 5.205 ( 1.552 0.312 -3.286) 3.647 5.246 ( 1.775 -3.162 -4.167) 5.524 5.273 ( -0.654 -4.685 -3.876) 6.116 5.418 ( -0.526 1.917 -5.441) 5.793 5.452 ( -1.192 -1.043 -4.885) 5.136 5.547 ( 1.960 1.038 -2.649) 3.455 5.561 ( 1.887 0.673 0.361) 2.036 5.607 ( 1.446 2.503 -2.692) 3.950 5.634 ( -0.995 0.373 -4.411) 4.537 5.778 ( -0.174 2.533 -9.347) 9.685 5.885 ( -4.942 -7.190 -3.571) 9.428 6.426 ( 0.603 0.282 -1.879) 1.994 6.434 ( 0.277 -0.471 -1.742) 1.825 7.610 ( 0.172 0.790 -1.186) 1.435 7.621 ( -0.234 -0.348 -1.650) 1.703 ======================= Grid point 37 (18/42) ======================= q-point: (-0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( -8.135 3.684 13.981) 16.590 1.113 ( 8.135 3.684 13.981) 16.590 1.189 ( -8.547 5.520 14.290) 17.542 1.189 ( 8.547 5.520 14.290) 17.542 1.307 ( -1.580 -4.344 13.019) 13.815 1.307 ( 1.580 -4.344 13.019) 13.815 1.331 ( -9.156 -6.444 11.442) 16.008 1.331 ( 9.156 -6.444 11.442) 16.008 1.459 ( -4.261 -5.813 9.897) 12.243 1.459 ( 4.261 -5.813 9.897) 12.243 1.646 ( -0.716 7.120 5.627) 9.103 1.646 ( 0.716 7.120 5.627) 9.103 1.794 ( -1.239 -4.499 4.672) 6.603 1.794 ( 1.239 -4.499 4.672) 6.603 1.923 ( -2.345 2.762 5.262) 6.389 1.923 ( 2.345 2.762 5.262) 6.389 2.010 ( -6.062 10.688 6.026) 13.685 2.010 ( 6.062 10.688 6.026) 13.685 2.160 ( -4.639 0.791 13.783) 14.564 2.160 ( 4.639 0.791 13.783) 14.564 2.208 ( -2.550 -2.123 4.660) 5.720 2.208 ( 2.550 -2.123 4.660) 5.720 2.271 ( -6.193 -1.439 13.516) 14.937 2.271 ( 6.193 -1.439 13.516) 14.937 2.304 ( -0.938 1.931 9.235) 9.481 2.304 ( 0.938 1.931 9.235) 9.481 2.390 ( -1.418 -0.969 0.534) 1.799 2.390 ( 1.418 -0.969 0.534) 1.799 2.453 ( -0.649 -1.859 9.716) 9.914 2.453 ( 0.649 -1.859 9.716) 9.914 2.543 ( -0.757 -1.926 6.809) 7.116 2.543 ( 0.757 -1.926 6.809) 7.116 2.589 ( -5.293 -2.934 6.355) 8.776 2.589 ( 5.293 -2.934 6.355) 8.776 2.652 ( -4.871 -7.788 11.021) 14.347 2.652 ( 4.871 -7.788 11.021) 14.347 3.013 ( -2.139 7.769 4.462) 9.211 3.013 ( 2.139 7.769 4.462) 9.211 3.086 ( -0.886 1.012 1.616) 2.103 3.086 ( 0.886 1.012 1.616) 2.103 3.147 ( -2.060 -2.966 2.126) 4.190 3.147 ( 2.060 -2.966 2.126) 4.190 3.208 ( -2.700 -1.893 -0.449) 3.329 3.208 ( 2.700 -1.893 -0.449) 3.329 3.265 ( -1.761 3.395 -2.359) 4.494 3.265 ( 1.761 3.395 -2.359) 4.494 3.336 ( -1.463 1.537 -3.316) 3.937 3.336 ( 1.463 1.537 -3.316) 3.937 3.425 ( -2.470 1.195 -1.651) 3.202 3.425 ( 2.470 1.195 -1.651) 3.202 3.463 ( -1.123 -1.380 0.421) 1.829 3.463 ( 1.123 -1.380 0.421) 1.829 3.537 ( -1.157 -1.776 -1.507) 2.601 3.537 ( 1.157 -1.776 -1.507) 2.601 3.710 ( -2.641 1.475 -3.393) 4.545 3.710 ( 2.641 1.475 -3.393) 4.545 3.748 ( -3.939 0.747 -0.675) 4.066 3.748 ( 3.939 0.747 -0.675) 4.066 3.791 ( -3.701 0.192 -6.151) 7.181 3.791 ( 3.701 0.192 -6.151) 7.181 3.872 ( -0.811 1.600 -3.936) 4.325 3.872 ( 0.811 1.600 -3.936) 4.325 3.888 ( -0.978 3.594 -2.886) 4.712 3.888 ( 0.978 3.594 -2.886) 4.712 3.999 ( -0.463 -1.793 4.653) 5.008 3.999 ( 0.463 -1.793 4.653) 5.008 4.020 ( -1.932 -0.560 4.470) 4.902 4.020 ( 1.932 -0.560 4.470) 4.902 4.049 ( -1.014 -0.903 3.733) 3.972 4.049 ( 1.014 -0.903 3.733) 3.972 4.141 ( -0.963 -3.008 5.352) 6.215 4.141 ( 0.963 -3.008 5.352) 6.215 4.188 ( -0.893 0.739 5.979) 6.090 4.188 ( 0.893 0.739 5.979) 6.090 4.235 ( -0.663 -2.037 1.790) 2.791 4.235 ( 0.663 -2.037 1.790) 2.791 4.352 ( -0.612 1.930 1.070) 2.290 4.352 ( 0.612 1.930 1.070) 2.290 4.377 ( -2.267 -0.597 2.829) 3.674 4.377 ( 2.267 -0.597 2.829) 3.674 4.465 ( -3.044 0.662 3.598) 4.759 4.465 ( 3.044 0.662 3.598) 4.759 4.518 ( -2.327 -1.580 -1.347) 3.118 4.518 ( 2.327 -1.580 -1.347) 3.118 4.602 ( -0.895 -0.463 0.454) 1.105 4.602 ( 0.895 -0.463 0.454) 1.105 4.666 ( -1.610 -1.712 3.297) 4.049 4.666 ( 1.610 -1.712 3.297) 4.049 4.713 ( -1.972 0.641 0.453) 2.122 4.713 ( 1.972 0.641 0.453) 2.122 4.774 ( -1.672 1.652 0.236) 2.362 4.774 ( 1.672 1.652 0.236) 2.362 4.820 ( -1.787 1.446 1.738) 2.882 4.820 ( 1.787 1.446 1.738) 2.882 4.843 ( -0.643 -0.078 -1.645) 1.768 4.843 ( 0.643 -0.078 -1.645) 1.768 4.932 ( -0.783 0.514 -0.532) 1.077 4.932 ( 0.783 0.514 -0.532) 1.077 4.978 ( -1.229 -3.317 0.501) 3.572 4.978 ( 1.229 -3.317 0.501) 3.572 5.087 ( -0.467 1.748 -2.275) 2.907 5.087 ( 0.467 1.748 -2.275) 2.907 5.158 ( -1.701 2.022 -0.267) 2.656 5.158 ( 1.701 2.022 -0.267) 2.656 5.208 ( -1.371 0.906 -2.555) 3.038 5.208 ( 1.371 0.906 -2.555) 3.038 5.269 ( -0.756 -3.911 -5.046) 6.428 5.269 ( 0.756 -3.911 -5.046) 6.428 5.420 ( -1.304 0.887 -4.710) 4.967 5.420 ( 1.304 0.887 -4.710) 4.967 5.575 ( -0.751 0.963 -0.966) 1.557 5.575 ( 0.751 0.963 -0.966) 1.557 5.634 ( -0.474 1.302 -3.100) 3.396 5.634 ( 0.474 1.302 -3.100) 3.396 5.797 ( -3.595 -2.249 -6.424) 7.697 5.797 ( 3.595 -2.249 -6.424) 7.697 6.436 ( -0.267 -0.144 -2.039) 2.061 6.436 ( 0.267 -0.144 -2.039) 2.061 7.615 ( -0.397 0.117 -1.335) 1.398 7.615 ( 0.397 0.117 -1.335) 1.398 ======================= Grid point 45 (19/42) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( 0.000 0.000 17.381) 17.381 1.335 ( 0.000 0.000 18.554) 18.554 1.475 ( 0.000 0.000 11.385) 11.385 1.531 ( 0.000 0.000 9.984) 9.984 1.544 ( 0.000 0.000 7.128) 7.128 1.600 ( 0.000 0.000 8.740) 8.740 1.611 ( 0.000 0.000 8.136) 8.136 1.672 ( 0.000 0.000 3.188) 3.188 1.685 ( 0.000 0.000 1.222) 1.222 1.692 ( 0.000 0.000 7.441) 7.441 1.770 ( 0.000 0.000 10.461) 10.461 1.857 ( 0.000 0.000 14.077) 14.077 1.886 ( 0.000 0.000 8.612) 8.612 2.000 ( 0.000 0.000 8.464) 8.464 2.013 ( 0.000 0.000 -3.341) 3.341 2.019 ( 0.000 0.000 3.856) 3.856 2.043 ( 0.000 0.000 3.173) 3.173 2.100 ( 0.000 0.000 8.944) 8.944 2.117 ( 0.000 0.000 5.879) 5.879 2.164 ( 0.000 0.000 1.465) 1.465 2.172 ( 0.000 0.000 6.569) 6.569 2.255 ( 0.000 0.000 4.314) 4.314 2.256 ( 0.000 0.000 16.694) 16.694 2.295 ( 0.000 0.000 -3.051) 3.051 2.361 ( 0.000 0.000 15.922) 15.922 2.482 ( 0.000 0.000 -0.901) 0.901 2.600 ( 0.000 0.000 1.471) 1.471 2.633 ( 0.000 0.000 -1.858) 1.858 2.690 ( 0.000 0.000 18.309) 18.309 2.690 ( 0.000 0.000 4.075) 4.075 2.742 ( 0.000 0.000 7.332) 7.332 2.877 ( 0.000 0.000 13.148) 13.148 2.902 ( 0.000 0.000 8.256) 8.256 2.913 ( 0.000 0.000 -2.636) 2.636 3.015 ( 0.000 0.000 2.849) 2.849 3.040 ( 0.000 0.000 5.750) 5.750 3.040 ( 0.000 0.000 -4.293) 4.293 3.066 ( 0.000 0.000 -3.372) 3.372 3.093 ( 0.000 0.000 10.091) 10.091 3.101 ( 0.000 0.000 2.316) 2.316 3.120 ( 0.000 0.000 6.111) 6.111 3.148 ( 0.000 0.000 2.964) 2.964 3.157 ( 0.000 0.000 14.852) 14.852 3.161 ( 0.000 0.000 4.395) 4.395 3.217 ( 0.000 0.000 5.133) 5.133 3.222 ( 0.000 0.000 -0.585) 0.585 3.295 ( 0.000 0.000 -2.537) 2.537 3.372 ( 0.000 0.000 -3.264) 3.264 3.433 ( 0.000 0.000 -3.874) 3.874 3.456 ( 0.000 0.000 2.324) 2.324 3.468 ( 0.000 0.000 -4.132) 4.132 3.483 ( 0.000 0.000 -9.952) 9.952 3.504 ( 0.000 0.000 -3.518) 3.518 3.528 ( 0.000 0.000 8.076) 8.076 3.552 ( 0.000 0.000 9.702) 9.702 3.578 ( 0.000 0.000 -2.492) 2.492 3.630 ( 0.000 0.000 0.140) 0.140 3.718 ( 0.000 0.000 2.380) 2.380 3.748 ( 0.000 0.000 1.788) 1.788 3.757 ( 0.000 0.000 -1.786) 1.786 3.782 ( 0.000 0.000 1.094) 1.094 3.807 ( 0.000 0.000 -2.257) 2.257 3.914 ( 0.000 0.000 -0.088) 0.088 3.936 ( 0.000 0.000 -4.920) 4.920 3.953 ( 0.000 0.000 3.707) 3.707 3.997 ( 0.000 0.000 2.717) 2.717 4.070 ( 0.000 0.000 -0.962) 0.962 4.101 ( 0.000 0.000 1.528) 1.528 4.123 ( 0.000 0.000 8.237) 8.237 4.139 ( 0.000 0.000 2.348) 2.348 4.196 ( 0.000 0.000 3.384) 3.384 4.200 ( 0.000 0.000 5.700) 5.700 4.238 ( 0.000 0.000 -1.529) 1.529 4.263 ( 0.000 0.000 1.832) 1.832 4.293 ( 0.000 0.000 0.700) 0.700 4.337 ( 0.000 0.000 5.408) 5.408 4.382 ( 0.000 0.000 -1.030) 1.030 4.399 ( 0.000 0.000 3.412) 3.412 4.426 ( 0.000 0.000 -1.178) 1.178 4.472 ( 0.000 0.000 5.502) 5.502 4.489 ( 0.000 0.000 -1.817) 1.817 4.502 ( 0.000 0.000 5.495) 5.495 4.529 ( 0.000 0.000 -1.480) 1.480 4.561 ( 0.000 0.000 -5.958) 5.958 4.577 ( 0.000 0.000 -0.581) 0.581 4.580 ( 0.000 0.000 1.780) 1.780 4.596 ( 0.000 0.000 1.493) 1.493 4.689 ( 0.000 0.000 2.870) 2.870 4.705 ( 0.000 0.000 -1.244) 1.244 4.727 ( 0.000 0.000 -2.540) 2.540 4.748 ( 0.000 0.000 -4.222) 4.222 4.778 ( 0.000 0.000 2.203) 2.203 4.784 ( 0.000 0.000 0.057) 0.057 4.845 ( 0.000 0.000 -3.127) 3.127 4.900 ( 0.000 0.000 -1.438) 1.438 4.930 ( 0.000 0.000 0.525) 0.525 4.955 ( 0.000 0.000 -6.390) 6.390 4.971 ( 0.000 0.000 0.848) 0.848 4.978 ( 0.000 0.000 -0.124) 0.124 4.983 ( 0.000 0.000 0.250) 0.250 4.996 ( 0.000 0.000 2.573) 2.573 5.067 ( 0.000 0.000 -2.415) 2.415 5.086 ( 0.000 0.000 1.639) 1.639 5.090 ( 0.000 0.000 -2.348) 2.348 5.133 ( 0.000 0.000 -1.338) 1.338 5.162 ( 0.000 0.000 0.177) 0.177 5.165 ( 0.000 0.000 -3.541) 3.541 5.242 ( 0.000 0.000 -8.002) 8.002 5.318 ( 0.000 0.000 -3.356) 3.356 5.356 ( 0.000 0.000 -6.483) 6.483 5.478 ( 0.000 0.000 -4.768) 4.768 5.520 ( 0.000 0.000 -5.957) 5.957 5.540 ( 0.000 0.000 2.783) 2.783 5.545 ( 0.000 0.000 0.965) 0.965 5.622 ( 0.000 0.000 1.656) 1.656 5.961 ( 0.000 0.000 -5.432) 5.432 6.382 ( 0.000 0.000 -1.532) 1.532 6.414 ( 0.000 0.000 -1.100) 1.100 7.586 ( 0.000 0.000 -0.362) 0.362 7.596 ( 0.000 0.000 -1.150) 1.150 ======================= Grid point 46 (20/42) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 2.859 0.000 16.617) 16.861 1.352 ( 2.479 0.000 17.650) 17.823 1.491 ( 0.208 0.000 12.128) 12.130 1.502 ( -4.531 0.000 10.462) 11.401 1.544 ( -1.244 0.000 8.724) 8.812 1.556 ( 2.076 0.000 9.357) 9.585 1.633 ( -2.338 0.000 6.503) 6.910 1.652 ( -1.830 0.000 4.610) 4.960 1.686 ( -1.819 0.000 7.478) 7.696 1.702 ( 4.363 0.000 5.933) 7.364 1.756 ( 0.300 0.000 9.605) 9.610 1.765 ( -7.408 0.000 8.095) 10.973 1.896 ( 2.858 0.000 8.702) 9.159 1.961 ( -3.303 0.000 5.329) 6.269 1.963 ( -7.758 0.000 2.972) 8.308 1.998 ( -4.961 0.000 0.078) 4.962 2.045 ( -1.715 0.000 8.373) 8.547 2.051 ( 0.296 0.000 8.206) 8.211 2.199 ( 2.642 0.000 2.620) 3.721 2.199 ( 11.343 0.000 2.089) 11.534 2.225 ( 6.541 0.000 5.186) 8.348 2.323 ( 7.130 0.000 6.825) 9.870 2.334 ( 1.692 0.000 0.711) 1.835 2.383 ( 4.766 0.000 0.646) 4.809 2.413 ( 6.062 0.000 18.827) 19.779 2.457 ( 1.255 0.000 4.809) 4.970 2.558 ( -7.125 0.000 -1.554) 7.292 2.599 ( -1.768 0.000 3.182) 3.640 2.647 ( -3.786 0.000 0.107) 3.788 2.685 ( -2.501 0.000 13.901) 14.125 2.711 ( -1.138 0.000 11.571) 11.627 2.816 ( -3.810 0.000 10.859) 11.508 2.841 ( -4.736 0.000 6.866) 8.341 2.915 ( -3.307 0.000 0.329) 3.323 2.952 ( -4.634 0.000 1.726) 4.945 2.956 ( -5.978 0.000 11.665) 13.107 3.064 ( 1.089 0.000 4.835) 4.956 3.085 ( 1.661 0.000 0.322) 1.692 3.096 ( 1.795 0.000 1.935) 2.639 3.135 ( -0.598 0.000 0.673) 0.900 3.162 ( 2.147 0.000 9.759) 9.993 3.167 ( 1.100 0.000 5.237) 5.351 3.173 ( 2.446 0.000 6.033) 6.510 3.183 ( 1.637 0.000 2.714) 3.169 3.233 ( 2.648 0.000 2.190) 3.437 3.259 ( 3.423 0.000 6.095) 6.991 3.291 ( 1.844 0.000 -1.713) 2.517 3.380 ( -5.798 0.000 2.578) 6.346 3.411 ( 1.846 0.000 -1.254) 2.231 3.416 ( -2.206 0.000 -0.047) 2.206 3.484 ( 2.257 0.000 -3.606) 4.254 3.496 ( 2.718 0.000 2.692) 3.826 3.503 ( -0.642 0.000 0.848) 1.063 3.527 ( 3.751 0.000 -9.114) 9.855 3.573 ( -0.564 0.000 -2.558) 2.620 3.602 ( -1.444 0.000 1.376) 1.995 3.656 ( 3.295 0.000 1.673) 3.696 3.697 ( -3.376 0.000 0.826) 3.476 3.712 ( -1.056 0.000 0.126) 1.063 3.715 ( -3.650 0.000 -4.009) 5.421 3.801 ( 2.597 0.000 0.778) 2.711 3.842 ( 0.347 0.000 -0.752) 0.829 3.861 ( -2.677 0.000 0.877) 2.817 3.958 ( -3.353 0.000 2.034) 3.922 3.990 ( 2.177 0.000 1.437) 2.608 3.993 ( 4.028 0.000 -0.610) 4.074 4.081 ( -2.215 0.000 1.358) 2.598 4.081 ( 0.921 0.000 -0.315) 0.974 4.140 ( 1.525 0.000 7.024) 7.188 4.144 ( 1.548 0.000 2.736) 3.143 4.196 ( -0.525 0.000 0.402) 0.661 4.230 ( 3.222 0.000 3.451) 4.721 4.238 ( -2.807 0.000 0.471) 2.846 4.240 ( 1.505 0.000 0.779) 1.694 4.299 ( 0.891 0.000 1.944) 2.139 4.336 ( -1.224 0.000 1.778) 2.159 4.348 ( 0.113 0.000 5.279) 5.280 4.420 ( -2.333 0.000 1.034) 2.552 4.434 ( 0.996 0.000 3.252) 3.401 4.485 ( -0.386 0.000 1.523) 1.571 4.505 ( 1.255 0.000 1.652) 2.075 4.523 ( -1.356 0.000 -0.884) 1.619 4.523 ( 1.490 0.000 1.312) 1.985 4.546 ( 3.424 0.000 -2.083) 4.008 4.574 ( -0.435 0.000 0.457) 0.631 4.582 ( 0.491 0.000 2.085) 2.142 4.628 ( 2.616 0.000 -2.767) 3.808 4.678 ( -1.517 0.000 -0.190) 1.529 4.696 ( -1.160 0.000 -0.825) 1.423 4.716 ( -0.769 0.000 -2.472) 2.589 4.737 ( -1.201 0.000 -4.545) 4.701 4.782 ( 0.117 0.000 0.283) 0.306 4.804 ( 1.197 0.000 1.383) 1.829 4.827 ( -0.578 0.000 0.453) 0.735 4.880 ( -2.112 0.000 0.265) 2.128 4.897 ( -1.556 0.000 -0.227) 1.573 4.930 ( -3.762 0.000 3.258) 4.976 4.934 ( -1.395 0.000 -1.323) 1.922 4.973 ( -1.106 0.000 -4.625) 4.755 4.979 ( -0.763 0.000 -0.905) 1.184 4.999 ( 0.216 0.000 -1.488) 1.504 5.054 ( -1.931 0.000 -1.758) 2.612 5.105 ( 1.517 0.000 -2.357) 2.803 5.110 ( 2.210 0.000 1.097) 2.468 5.137 ( -0.144 0.000 0.104) 0.178 5.149 ( -1.172 0.000 -1.341) 1.781 5.190 ( 2.371 0.000 -4.254) 4.870 5.237 ( -0.765 0.000 -7.646) 7.684 5.338 ( 2.867 0.000 -0.837) 2.987 5.393 ( 3.384 0.000 -6.192) 7.056 5.490 ( 0.794 0.000 -5.859) 5.913 5.506 ( -3.220 0.000 2.670) 4.183 5.529 ( 0.592 0.000 -3.028) 3.085 5.547 ( -0.143 0.000 0.342) 0.371 5.659 ( 4.449 0.000 0.006) 4.449 5.905 ( -6.036 0.000 -4.410) 7.476 6.389 ( 0.669 0.000 -1.598) 1.733 6.411 ( -0.333 0.000 -1.304) 1.346 7.588 ( 0.224 0.000 -0.491) 0.540 7.595 ( -0.092 0.000 -1.076) 1.079 ======================= Grid point 47 (21/42) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( -5.012 0.000 14.367) 15.216 1.410 ( 5.012 0.000 14.367) 15.216 1.428 ( -5.410 0.000 14.909) 15.860 1.428 ( 5.410 0.000 14.909) 15.860 1.572 ( -1.352 0.000 9.042) 9.142 1.572 ( 1.352 0.000 9.042) 9.142 1.616 ( -1.707 0.000 6.430) 6.652 1.616 ( 1.707 0.000 6.430) 6.652 1.673 ( -2.563 0.000 9.474) 9.815 1.673 ( 2.563 0.000 9.474) 9.815 1.787 ( -2.842 0.000 4.609) 5.415 1.787 ( 2.842 0.000 4.609) 5.415 1.857 ( -2.781 0.000 5.219) 5.914 1.857 ( 2.781 0.000 5.219) 5.914 1.948 ( -2.176 0.000 4.767) 5.240 1.948 ( 2.176 0.000 4.767) 5.240 2.056 ( -0.786 0.000 8.316) 8.353 2.056 ( 0.786 0.000 8.316) 8.353 2.254 ( -3.484 0.000 0.912) 3.601 2.254 ( 3.484 0.000 0.912) 3.601 2.364 ( -5.278 0.000 1.136) 5.399 2.364 ( 5.278 0.000 1.136) 5.399 2.393 ( -8.511 0.000 1.599) 8.660 2.393 ( 8.511 0.000 1.599) 8.660 2.475 ( -6.613 0.000 4.274) 7.874 2.475 ( 6.613 0.000 4.274) 7.874 2.539 ( -2.004 0.000 5.739) 6.079 2.539 ( 2.004 0.000 5.739) 6.079 2.615 ( -1.637 0.000 8.101) 8.265 2.615 ( 1.637 0.000 8.101) 8.265 2.747 ( -4.479 0.000 15.482) 16.117 2.747 ( 4.479 0.000 15.482) 16.117 2.810 ( -2.990 0.000 12.199) 12.560 2.810 ( 2.990 0.000 12.199) 12.560 2.908 ( -0.281 0.000 0.276) 0.394 2.908 ( 0.281 0.000 0.276) 0.394 3.094 ( -1.644 0.000 5.144) 5.400 3.094 ( 1.644 0.000 5.144) 5.400 3.125 ( -1.386 0.000 1.682) 2.179 3.125 ( 1.386 0.000 1.682) 2.179 3.179 ( -0.719 0.000 1.717) 1.861 3.179 ( 0.719 0.000 1.717) 1.861 3.183 ( -0.837 0.000 4.848) 4.919 3.183 ( 0.837 0.000 4.848) 4.919 3.294 ( -2.021 0.000 1.252) 2.377 3.294 ( 2.021 0.000 1.252) 2.377 3.320 ( -2.828 0.000 4.933) 5.687 3.320 ( 2.828 0.000 4.933) 5.687 3.408 ( -2.872 0.000 1.988) 3.493 3.408 ( 2.872 0.000 1.988) 3.493 3.500 ( -0.933 0.000 0.723) 1.181 3.500 ( 0.933 0.000 0.723) 1.181 3.550 ( -2.345 0.000 -0.557) 2.411 3.550 ( 2.345 0.000 -0.557) 2.411 3.583 ( -1.611 0.000 -4.653) 4.924 3.583 ( 1.611 0.000 -4.653) 4.924 3.666 ( -0.990 0.000 -3.419) 3.559 3.666 ( 0.990 0.000 -3.419) 3.559 3.686 ( -1.155 0.000 -1.983) 2.295 3.686 ( 1.155 0.000 -1.983) 2.295 3.831 ( -0.882 0.000 -0.292) 0.929 3.831 ( 0.882 0.000 -0.292) 0.929 3.876 ( -4.334 0.000 3.563) 5.610 3.876 ( 4.334 0.000 3.563) 5.610 4.035 ( -2.749 0.000 0.750) 2.850 4.035 ( 2.749 0.000 0.750) 2.850 4.066 ( -3.236 0.000 -0.648) 3.300 4.066 ( 3.236 0.000 -0.648) 3.300 4.149 ( -1.094 0.000 2.856) 3.058 4.149 ( 1.094 0.000 2.856) 3.058 4.208 ( -0.645 0.000 0.837) 1.057 4.208 ( 0.645 0.000 0.837) 1.057 4.284 ( -2.013 0.000 3.108) 3.703 4.284 ( 2.013 0.000 3.108) 3.703 4.312 ( -0.921 0.000 3.587) 3.703 4.312 ( 0.921 0.000 3.587) 3.703 4.359 ( -2.317 0.000 0.749) 2.435 4.359 ( 2.317 0.000 0.749) 2.435 4.457 ( -2.025 0.000 1.928) 2.796 4.457 ( 2.025 0.000 1.928) 2.796 4.507 ( -0.511 0.000 0.152) 0.533 4.507 ( 0.511 0.000 0.152) 0.533 4.545 ( -2.022 0.000 4.577) 5.004 4.545 ( 2.022 0.000 4.577) 5.004 4.616 ( -2.110 0.000 -3.198) 3.831 4.616 ( 2.110 0.000 -3.198) 3.831 4.651 ( -1.164 0.000 -1.663) 2.030 4.651 ( 1.164 0.000 -1.663) 2.030 4.697 ( -3.187 0.000 -3.778) 4.942 4.697 ( 3.187 0.000 -3.778) 4.942 4.738 ( -3.203 0.000 0.283) 3.215 4.738 ( 3.203 0.000 0.283) 3.215 4.843 ( -1.747 0.000 1.100) 2.064 4.843 ( 1.747 0.000 1.100) 2.064 4.853 ( -4.219 0.000 3.020) 5.188 4.853 ( 4.219 0.000 3.020) 5.188 4.906 ( -1.876 0.000 0.180) 1.884 4.906 ( 1.876 0.000 0.180) 1.884 4.966 ( -0.702 0.000 -3.454) 3.525 4.966 ( 0.702 0.000 -3.454) 3.525 5.014 ( -1.931 0.000 -3.745) 4.213 5.014 ( 1.931 0.000 -3.745) 4.213 5.129 ( -1.062 0.000 -3.026) 3.207 5.129 ( 1.062 0.000 -3.026) 3.207 5.134 ( -0.449 0.000 2.782) 2.818 5.134 ( 0.449 0.000 2.782) 2.818 5.221 ( -1.140 0.000 -5.935) 6.044 5.221 ( 1.140 0.000 -5.935) 6.044 5.407 ( -3.728 0.000 0.360) 3.745 5.407 ( 3.728 0.000 0.360) 3.745 5.478 ( -1.612 0.000 -5.148) 5.395 5.478 ( 1.612 0.000 -5.148) 5.395 5.540 ( -0.595 0.000 -0.468) 0.757 5.540 ( 0.595 0.000 -0.468) 0.757 5.774 ( -7.986 0.000 -2.297) 8.310 5.774 ( 7.986 0.000 -2.297) 8.310 6.402 ( -0.691 0.000 -1.596) 1.740 6.402 ( 0.691 0.000 -1.596) 1.740 7.592 ( -0.253 0.000 -0.805) 0.844 7.592 ( 0.253 0.000 -0.805) 0.844 ======================= Grid point 50 (22/42) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( 0.000 -0.162 17.177) 17.178 1.335 ( 0.000 -2.541 15.883) 16.085 1.403 ( 0.000 0.987 14.924) 14.956 1.481 ( 0.000 -5.045 13.620) 14.524 1.559 ( 0.000 -0.691 11.784) 11.804 1.562 ( 0.000 -0.921 10.161) 10.203 1.664 ( 0.000 -0.160 2.676) 2.681 1.672 ( 0.000 -0.328 1.438) 1.475 1.710 ( 0.000 8.493 6.609) 10.762 1.783 ( 0.000 6.235 5.178) 8.104 1.865 ( 0.000 -2.929 7.587) 8.132 1.870 ( 0.000 2.799 5.391) 6.075 1.921 ( 0.000 1.345 7.156) 7.281 1.958 ( 0.000 -0.542 10.895) 10.908 1.970 ( 0.000 -3.343 7.798) 8.484 1.992 ( 0.000 -2.101 3.797) 4.339 2.042 ( 0.000 0.641 8.519) 8.543 2.047 ( 0.000 0.571 3.255) 3.305 2.091 ( 0.000 -2.383 3.832) 4.512 2.126 ( 0.000 5.027 -0.530) 5.054 2.188 ( 0.000 -5.747 4.812) 7.496 2.260 ( 0.000 -3.015 0.294) 3.030 2.295 ( 0.000 0.560 7.861) 7.881 2.334 ( 0.000 -3.032 1.243) 3.277 2.404 ( 0.000 6.280 2.507) 6.762 2.499 ( 0.000 13.061 19.699) 23.635 2.550 ( 0.000 -5.248 3.579) 6.352 2.658 ( 0.000 -2.961 4.607) 5.477 2.664 ( 0.000 -1.953 11.779) 11.940 2.701 ( 0.000 3.180 3.741) 4.910 2.747 ( 0.000 -3.930 13.735) 14.286 2.818 ( 0.000 -3.963 1.719) 4.319 2.843 ( 0.000 -4.323 7.381) 8.554 2.874 ( 0.000 -1.675 9.746) 9.889 2.930 ( 0.000 -2.066 5.123) 5.524 3.002 ( 0.000 -3.165 -2.350) 3.942 3.073 ( 0.000 1.072 2.150) 2.403 3.080 ( 0.000 -0.269 5.142) 5.149 3.128 ( 0.000 2.789 -1.768) 3.302 3.129 ( 0.000 2.565 2.980) 3.932 3.140 ( 0.000 2.316 2.231) 3.216 3.155 ( 0.000 2.151 8.579) 8.844 3.161 ( 0.000 1.509 8.321) 8.456 3.179 ( 0.000 -1.373 1.763) 2.234 3.270 ( 0.000 2.285 0.590) 2.360 3.275 ( 0.000 3.692 4.363) 5.715 3.300 ( 0.000 0.933 -1.426) 1.704 3.365 ( 0.000 -1.796 0.254) 1.814 3.405 ( 0.000 -3.310 -1.331) 3.568 3.422 ( 0.000 -2.618 -0.062) 2.619 3.480 ( 0.000 3.399 -4.180) 5.388 3.509 ( 0.000 1.323 -9.301) 9.394 3.517 ( 0.000 0.296 -7.179) 7.185 3.520 ( 0.000 -0.925 4.482) 4.577 3.579 ( 0.000 2.183 5.307) 5.738 3.591 ( 0.000 1.046 -1.268) 1.644 3.624 ( 0.000 -0.083 3.949) 3.950 3.668 ( 0.000 -4.762 6.709) 8.228 3.714 ( 0.000 -0.364 0.227) 0.429 3.741 ( 0.000 -2.430 0.406) 2.464 3.775 ( 0.000 0.515 -1.346) 1.441 3.796 ( 0.000 -1.229 -1.900) 2.263 3.914 ( 0.000 2.288 -1.274) 2.618 3.965 ( 0.000 -2.006 0.959) 2.223 4.006 ( 0.000 1.838 2.924) 3.454 4.026 ( 0.000 2.572 -2.592) 3.651 4.053 ( 0.000 -0.078 2.804) 2.805 4.057 ( 0.000 1.533 1.913) 2.451 4.171 ( 0.000 0.504 0.122) 0.519 4.177 ( 0.000 -0.019 3.501) 3.501 4.205 ( 0.000 1.684 4.158) 4.486 4.213 ( 0.000 2.309 3.892) 4.526 4.261 ( 0.000 -1.523 1.874) 2.415 4.287 ( 0.000 -3.860 5.846) 7.006 4.292 ( 0.000 4.803 2.878) 5.599 4.306 ( 0.000 2.882 3.029) 4.181 4.343 ( 0.000 -3.987 -0.069) 3.988 4.410 ( 0.000 2.312 1.027) 2.530 4.416 ( 0.000 1.120 -1.702) 2.037 4.439 ( 0.000 -4.897 -0.078) 4.897 4.467 ( 0.000 -2.168 -0.265) 2.184 4.467 ( 0.000 -3.385 -0.930) 3.511 4.507 ( 0.000 0.917 2.032) 2.230 4.551 ( 0.000 0.288 0.637) 0.699 4.556 ( 0.000 -2.925 4.874) 5.684 4.582 ( 0.000 -0.090 -0.274) 0.289 4.603 ( 0.000 -0.978 2.057) 2.278 4.629 ( 0.000 -2.848 -4.115) 5.004 4.715 ( 0.000 1.876 0.051) 1.877 4.759 ( 0.000 -1.708 2.624) 3.131 4.767 ( 0.000 1.476 -4.574) 4.807 4.773 ( 0.000 2.765 1.247) 3.033 4.819 ( 0.000 0.842 -2.526) 2.663 4.854 ( 0.000 1.999 2.065) 2.874 4.942 ( 0.000 1.396 0.970) 1.700 4.947 ( 0.000 -1.485 -2.150) 2.613 4.954 ( 0.000 1.849 -2.044) 2.756 4.959 ( 0.000 0.051 -2.330) 2.331 4.970 ( 0.000 -0.715 3.369) 3.445 4.984 ( 0.000 -0.459 -1.397) 1.470 5.015 ( 0.000 2.809 -3.319) 4.348 5.045 ( 0.000 -1.669 -4.221) 4.539 5.083 ( 0.000 -0.488 -3.212) 3.248 5.112 ( 0.000 -3.020 -2.981) 4.243 5.126 ( 0.000 3.391 0.957) 3.524 5.161 ( 0.000 1.955 -2.187) 2.934 5.173 ( 0.000 -0.407 1.023) 1.101 5.217 ( 0.000 -2.686 -4.804) 5.504 5.326 ( 0.000 0.504 -4.029) 4.060 5.335 ( 0.000 -0.958 -4.322) 4.427 5.447 ( 0.000 0.334 -3.922) 3.936 5.483 ( 0.000 -2.648 -4.151) 4.924 5.572 ( 0.000 1.661 -0.798) 1.843 5.598 ( 0.000 -0.797 -1.843) 2.008 5.693 ( 0.000 9.624 1.312) 9.713 5.876 ( 0.000 -8.205 -3.270) 8.832 6.387 ( 0.000 0.595 -1.471) 1.587 6.403 ( 0.000 -0.912 -1.252) 1.549 7.590 ( 0.000 0.344 -0.663) 0.747 7.595 ( 0.000 -0.146 -1.037) 1.047 ======================= Grid point 51 (23/42) ======================= q-point: ( 0.25 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( 3.519 1.042 16.440) 16.845 1.384 ( 4.787 -2.014 14.711) 15.601 1.416 ( 1.600 0.720 13.963) 14.072 1.491 ( 1.091 -4.177 12.862) 13.567 1.551 ( -0.627 0.684 11.075) 11.114 1.570 ( -0.359 -2.118 11.285) 11.488 1.605 ( -5.177 3.017 8.425) 10.339 1.641 ( -3.648 -1.765 4.245) 5.868 1.658 ( -3.289 2.849 7.000) 8.243 1.763 ( -6.478 -2.246 7.723) 10.327 1.793 ( -4.677 -1.174 4.238) 6.420 1.818 ( -5.838 4.703 7.224) 10.411 1.879 ( 1.167 -1.751 5.972) 6.332 1.903 ( 0.633 2.413 6.275) 6.753 1.984 ( -0.407 -0.789 6.574) 6.634 2.010 ( 3.467 3.625 5.088) 7.145 2.066 ( -0.329 2.893 4.937) 5.732 2.129 ( 2.060 2.629 2.783) 4.347 2.164 ( 4.655 -1.832 1.073) 5.116 2.210 ( 8.120 -0.956 3.365) 8.842 2.246 ( 2.844 -5.042 0.924) 5.863 2.274 ( 0.817 5.045 4.154) 6.586 2.278 ( 2.809 -6.737 1.507) 7.453 2.357 ( 3.181 -2.430 3.324) 5.203 2.414 ( 2.307 3.319 7.509) 8.528 2.503 ( -4.469 -2.933 3.750) 6.530 2.559 ( 3.511 7.576 15.542) 17.643 2.620 ( -3.851 -0.779 2.176) 4.492 2.633 ( -3.235 -0.552 4.947) 5.937 2.689 ( 0.376 -0.283 12.623) 12.631 2.737 ( -2.306 -2.360 7.089) 7.819 2.753 ( -4.927 -1.192 3.027) 5.904 2.788 ( -2.077 0.887 13.495) 13.683 2.895 ( 0.925 -9.155 15.956) 18.419 2.956 ( -1.053 1.232 5.089) 5.341 2.993 ( -3.598 0.728 7.602) 8.442 3.037 ( -1.617 1.509 -0.419) 2.251 3.048 ( -0.609 -0.872 3.277) 3.445 3.100 ( -0.411 1.319 -0.389) 1.435 3.110 ( -0.401 -0.096 1.939) 1.983 3.179 ( 2.328 1.818 5.425) 6.176 3.189 ( 2.167 1.527 1.362) 2.981 3.215 ( 3.425 1.115 6.241) 7.206 3.227 ( 2.885 0.419 2.863) 4.086 3.271 ( 0.053 2.013 0.446) 2.062 3.279 ( 0.102 1.119 3.597) 3.768 3.287 ( 0.853 1.899 0.545) 2.152 3.364 ( -1.704 -3.995 1.278) 4.528 3.403 ( -0.262 1.211 1.366) 1.845 3.430 ( -1.868 -1.205 1.795) 2.857 3.460 ( 1.019 0.800 -1.213) 1.775 3.477 ( 0.297 -0.310 1.816) 1.866 3.518 ( 1.154 0.871 -5.435) 5.624 3.543 ( 0.510 -2.284 -7.925) 8.263 3.572 ( -0.400 0.876 -0.493) 1.082 3.581 ( -2.690 -0.707 1.762) 3.292 3.640 ( 2.051 -0.115 -0.064) 2.055 3.665 ( 0.183 -2.363 0.785) 2.496 3.710 ( -0.714 0.908 -2.191) 2.477 3.727 ( -2.059 -0.159 -2.401) 3.167 3.804 ( 3.678 -0.039 -0.131) 3.681 3.820 ( 1.254 -1.612 -0.069) 2.043 3.889 ( -2.325 2.788 -0.479) 3.661 3.939 ( -3.375 -2.026 1.535) 4.225 3.999 ( 1.920 2.070 0.562) 2.879 4.035 ( 0.049 -1.094 1.023) 1.499 4.073 ( 1.834 2.409 0.507) 3.070 4.094 ( 2.799 1.406 2.708) 4.141 4.140 ( -2.552 -0.291 3.216) 4.116 4.155 ( -1.691 -0.657 1.346) 2.259 4.220 ( 1.624 1.803 2.716) 3.642 4.232 ( -0.925 -0.435 1.804) 2.074 4.256 ( -0.842 1.583 4.019) 4.401 4.276 ( 0.879 2.137 1.666) 2.849 4.294 ( 1.467 1.668 4.516) 5.032 4.314 ( -0.041 -1.567 4.045) 4.339 4.335 ( -0.791 -1.455 1.826) 2.465 4.425 ( 0.474 -6.765 0.097) 6.782 4.433 ( 0.257 1.230 1.384) 1.869 4.445 ( 1.383 1.550 0.683) 2.187 4.450 ( 0.966 -0.188 -0.261) 1.018 4.495 ( 0.707 -1.234 1.033) 1.758 4.529 ( -1.584 -0.889 2.338) 2.960 4.533 ( 2.614 -1.389 -1.808) 3.468 4.563 ( 0.931 -0.566 2.728) 2.937 4.597 ( 0.161 -3.249 -0.825) 3.356 4.629 ( 2.081 1.865 0.523) 2.843 4.642 ( 2.993 -0.095 -1.892) 3.542 4.700 ( -1.399 0.046 -2.214) 2.619 4.721 ( -2.940 -0.936 -1.641) 3.494 4.768 ( -0.939 1.947 -0.653) 2.258 4.775 ( 0.005 0.081 -0.145) 0.166 4.828 ( 0.590 1.984 0.553) 2.142 4.850 ( -0.626 2.592 1.310) 2.971 4.901 ( -2.601 -0.429 1.631) 3.100 4.910 ( -4.148 -1.193 1.837) 4.691 4.924 ( -1.731 1.487 -1.387) 2.670 4.948 ( -2.056 0.976 0.200) 2.285 4.954 ( -0.526 -1.119 -2.194) 2.519 4.963 ( -0.454 -1.038 -2.425) 2.676 5.027 ( -0.891 1.214 -3.921) 4.201 5.049 ( -1.145 0.060 -3.463) 3.648 5.085 ( 0.807 -0.062 -3.837) 3.922 5.128 ( 0.418 -1.454 -3.978) 4.256 5.144 ( 2.003 2.810 0.940) 3.577 5.173 ( 1.540 0.611 -1.534) 2.257 5.179 ( 0.717 0.260 -0.056) 0.765 5.208 ( 0.065 -2.711 -3.019) 4.059 5.317 ( 0.528 0.669 -3.140) 3.253 5.370 ( 0.721 -3.624 -3.637) 5.185 5.470 ( 2.792 1.697 -4.160) 5.290 5.501 ( 1.743 -1.404 -3.091) 3.816 5.573 ( 0.323 2.467 -0.608) 2.561 5.618 ( 2.003 -0.500 -4.285) 4.756 5.674 ( -1.534 7.155 2.297) 7.670 5.831 ( -4.835 -7.133 -2.722) 9.037 6.391 ( 0.397 0.351 -1.546) 1.634 6.402 ( -0.113 -0.710 -1.404) 1.577 7.591 ( 0.102 0.253 -0.705) 0.755 7.595 ( -0.048 -0.111 -0.986) 0.994 ======================= Grid point 52 (24/42) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( -3.990 0.999 13.748) 14.350 1.410 ( 3.990 0.999 13.748) 14.350 1.474 ( -4.306 3.197 13.158) 14.209 1.474 ( 4.306 3.197 13.158) 14.209 1.551 ( -0.977 -2.569 10.487) 10.842 1.551 ( 0.977 -2.569 10.487) 10.842 1.566 ( -2.671 -3.303 10.686) 11.499 1.566 ( 2.671 -3.303 10.686) 11.499 1.651 ( -3.234 -2.845 8.137) 9.207 1.651 ( 3.234 -2.845 8.137) 9.207 1.761 ( -0.540 4.060 5.774) 7.079 1.761 ( 0.540 4.060 5.774) 7.079 1.904 ( -1.653 -4.150 5.926) 7.422 1.904 ( 1.653 -4.150 5.926) 7.422 2.015 ( -4.269 7.724 3.496) 9.493 2.015 ( 4.269 7.724 3.496) 9.493 2.093 ( -4.681 4.083 3.967) 7.370 2.093 ( 4.681 4.083 3.967) 7.370 2.215 ( -2.269 -4.597 0.220) 5.132 2.215 ( 2.269 -4.597 0.220) 5.132 2.330 ( -0.854 -4.348 1.385) 4.642 2.330 ( 0.854 -4.348 1.385) 4.642 2.366 ( -6.101 1.792 2.879) 6.980 2.366 ( 6.101 1.792 2.879) 6.980 2.444 ( -5.276 -2.768 3.571) 6.946 2.444 ( 5.276 -2.768 3.571) 6.946 2.553 ( -2.904 0.173 7.487) 8.033 2.553 ( 2.904 0.173 7.487) 8.033 2.666 ( -3.217 2.705 8.708) 9.669 2.666 ( 3.217 2.705 8.708) 9.669 2.702 ( -0.281 -2.125 6.441) 6.788 2.702 ( 0.281 -2.125 6.441) 6.788 2.830 ( -7.107 4.142 17.994) 19.785 2.830 ( 7.107 4.142 17.994) 19.785 2.945 ( -3.007 -2.981 12.239) 12.950 2.945 ( 3.007 -2.981 12.239) 12.950 3.037 ( -0.838 0.288 -0.319) 0.942 3.037 ( 0.838 0.288 -0.319) 0.942 3.106 ( -0.465 -1.715 -0.648) 1.892 3.106 ( 0.465 -1.715 -0.648) 1.892 3.206 ( -0.321 2.499 3.535) 4.341 3.206 ( 0.321 2.499 3.535) 4.341 3.243 ( -0.032 2.357 2.762) 3.631 3.243 ( 0.032 2.357 2.762) 3.631 3.292 ( -1.594 -0.929 5.087) 5.411 3.292 ( 1.594 -0.929 5.087) 5.411 3.309 ( -2.222 0.147 1.349) 2.603 3.309 ( 2.222 0.147 1.349) 2.603 3.411 ( -1.148 -1.834 1.798) 2.814 3.411 ( 1.148 -1.834 1.798) 2.814 3.482 ( -2.725 1.542 1.437) 3.445 3.482 ( 2.725 1.542 1.437) 3.445 3.534 ( -2.223 -2.108 0.237) 3.073 3.534 ( 2.223 -2.108 0.237) 3.073 3.566 ( -1.049 -0.668 -7.417) 7.521 3.566 ( 1.049 -0.668 -7.417) 7.521 3.678 ( -2.511 -0.047 -3.117) 4.003 3.678 ( 2.511 -0.047 -3.117) 4.003 3.686 ( -1.829 0.198 -3.158) 3.655 3.686 ( 1.829 0.198 -3.158) 3.655 3.847 ( -1.946 1.234 -0.583) 2.377 3.847 ( 1.946 1.234 -0.583) 2.377 3.871 ( -3.738 -0.612 1.294) 4.002 3.871 ( 3.738 -0.612 1.294) 4.002 4.042 ( -1.334 0.194 -0.463) 1.425 4.042 ( 1.334 0.194 -0.463) 1.425 4.086 ( -1.531 2.531 2.707) 4.010 4.086 ( 1.531 2.531 2.707) 4.010 4.143 ( -0.723 -0.822 2.229) 2.483 4.143 ( 0.723 -0.822 2.229) 2.483 4.211 ( -0.901 -0.430 2.513) 2.704 4.211 ( 0.901 -0.430 2.513) 2.704 4.279 ( -1.501 -1.778 2.966) 3.770 4.279 ( 1.501 -1.778 2.966) 3.770 4.300 ( -1.362 0.211 4.186) 4.407 4.300 ( 1.362 0.211 4.186) 4.407 4.385 ( -4.893 3.402 0.943) 6.033 4.385 ( 4.893 3.402 0.943) 6.033 4.451 ( -0.840 -0.823 2.920) 3.148 4.451 ( 0.840 -0.823 2.920) 3.148 4.482 ( -2.296 -3.320 -0.491) 4.066 4.482 ( 2.296 -3.320 -0.491) 4.066 4.533 ( -2.004 0.802 1.915) 2.886 4.533 ( 2.004 0.802 1.915) 2.886 4.590 ( -1.032 -1.360 -1.492) 2.267 4.590 ( 1.032 -1.360 -1.492) 2.267 4.667 ( -1.554 -0.211 -2.669) 3.095 4.667 ( 1.554 -0.211 -2.669) 3.095 4.701 ( -1.186 0.558 -1.333) 1.870 4.701 ( 1.186 0.558 -1.333) 1.870 4.749 ( -1.489 0.786 -0.156) 1.691 4.749 ( 1.489 0.786 -0.156) 1.691 4.842 ( -2.286 1.086 2.064) 3.266 4.842 ( 2.286 1.086 2.064) 3.266 4.866 ( -1.665 -0.241 1.901) 2.538 4.866 ( 1.665 -0.241 1.901) 2.538 4.914 ( -0.903 0.049 -1.400) 1.667 4.914 ( 0.903 0.049 -1.400) 1.667 4.955 ( -0.444 -1.171 -2.011) 2.369 4.955 ( 0.444 -1.171 -2.011) 2.369 5.022 ( -0.977 2.206 -2.889) 3.764 5.022 ( 0.977 2.206 -2.889) 3.764 5.109 ( -1.683 -1.864 -4.459) 5.117 5.109 ( 1.683 -1.864 -4.459) 5.117 5.177 ( -0.816 2.190 0.056) 2.338 5.177 ( 0.816 2.190 0.056) 2.338 5.206 ( -1.642 -0.084 -1.967) 2.564 5.206 ( 1.642 -0.084 -1.967) 2.564 5.347 ( -2.465 -3.144 -2.369) 4.645 5.347 ( 2.465 -3.144 -2.369) 4.645 5.515 ( -0.891 0.267 -3.084) 3.221 5.515 ( 0.891 0.267 -3.084) 3.221 5.598 ( -2.897 6.012 -2.485) 7.122 5.598 ( 2.897 6.012 -2.485) 7.122 5.726 ( -6.268 -4.532 -0.829) 7.779 5.726 ( 6.268 -4.532 -0.829) 7.779 6.398 ( -0.359 -0.199 -1.600) 1.652 6.398 ( 0.359 -0.199 -1.600) 1.652 7.593 ( -0.125 0.045 -0.839) 0.849 7.593 ( 0.125 0.045 -0.839) 0.849 ======================= Grid point 60 (25/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 0.000 0.000 4.887) 4.887 1.578 ( 0.000 0.000 -1.776) 1.776 1.638 ( 0.000 0.000 0.947) 0.947 1.662 ( 0.000 0.000 -4.000) 4.000 1.693 ( 0.000 0.000 9.755) 9.755 1.703 ( 0.000 0.000 8.708) 8.708 1.711 ( 0.000 0.000 7.713) 7.713 1.771 ( 0.000 0.000 6.737) 6.737 1.788 ( 0.000 0.000 8.872) 8.872 1.847 ( 0.000 0.000 7.624) 7.624 1.962 ( 0.000 0.000 2.679) 2.679 1.966 ( 0.000 0.000 6.876) 6.876 2.050 ( 0.000 0.000 0.770) 0.770 2.067 ( 0.000 0.000 6.068) 6.068 2.092 ( 0.000 0.000 7.468) 7.468 2.133 ( 0.000 0.000 4.636) 4.636 2.135 ( 0.000 0.000 6.228) 6.228 2.216 ( 0.000 0.000 3.559) 3.559 2.230 ( 0.000 0.000 4.588) 4.588 2.264 ( 0.000 0.000 -0.234) 0.234 2.283 ( 0.000 0.000 9.088) 9.088 2.311 ( 0.000 0.000 7.152) 7.152 2.329 ( 0.000 0.000 2.079) 2.079 2.355 ( 0.000 0.000 2.568) 2.568 2.413 ( 0.000 0.000 -2.749) 2.749 2.587 ( 0.000 0.000 -0.834) 0.834 2.623 ( 0.000 0.000 0.932) 0.932 2.708 ( 0.000 0.000 7.979) 7.979 2.759 ( 0.000 0.000 2.975) 2.975 2.808 ( 0.000 0.000 -7.370) 7.370 2.843 ( 0.000 0.000 1.835) 1.835 2.862 ( 0.000 0.000 -7.901) 7.901 2.922 ( 0.000 0.000 1.688) 1.688 3.008 ( 0.000 0.000 3.296) 3.296 3.011 ( 0.000 0.000 -6.174) 6.174 3.078 ( 0.000 0.000 4.802) 4.802 3.099 ( 0.000 0.000 -1.618) 1.618 3.102 ( 0.000 0.000 2.684) 2.684 3.105 ( 0.000 0.000 5.383) 5.383 3.171 ( 0.000 0.000 1.790) 1.790 3.196 ( 0.000 0.000 -1.946) 1.946 3.203 ( 0.000 0.000 -1.608) 1.608 3.217 ( 0.000 0.000 6.659) 6.659 3.285 ( 0.000 0.000 1.257) 1.257 3.291 ( 0.000 0.000 -2.704) 2.704 3.329 ( 0.000 0.000 -0.178) 0.178 3.335 ( 0.000 0.000 10.363) 10.363 3.386 ( 0.000 0.000 1.902) 1.902 3.393 ( 0.000 0.000 3.751) 3.751 3.413 ( 0.000 0.000 2.992) 2.992 3.440 ( 0.000 0.000 -0.175) 0.175 3.502 ( 0.000 0.000 10.061) 10.061 3.527 ( 0.000 0.000 5.771) 5.771 3.551 ( 0.000 0.000 0.177) 0.177 3.641 ( 0.000 0.000 4.760) 4.760 3.696 ( 0.000 0.000 -0.225) 0.225 3.713 ( 0.000 0.000 -2.930) 2.930 3.747 ( 0.000 0.000 0.154) 0.154 3.798 ( 0.000 0.000 0.123) 0.123 3.800 ( 0.000 0.000 14.135) 14.135 3.809 ( 0.000 0.000 3.403) 3.403 3.837 ( 0.000 0.000 2.336) 2.336 3.877 ( 0.000 0.000 2.202) 2.202 3.984 ( 0.000 0.000 7.057) 7.057 4.024 ( 0.000 0.000 -1.304) 1.304 4.060 ( 0.000 0.000 3.774) 3.774 4.100 ( 0.000 0.000 6.430) 6.430 4.105 ( 0.000 0.000 0.014) 0.014 4.151 ( 0.000 0.000 -4.610) 4.610 4.175 ( 0.000 0.000 1.840) 1.840 4.238 ( 0.000 0.000 -0.179) 0.179 4.263 ( 0.000 0.000 4.843) 4.843 4.272 ( 0.000 0.000 2.082) 2.082 4.292 ( 0.000 0.000 -5.964) 5.964 4.334 ( 0.000 0.000 -1.302) 1.302 4.339 ( 0.000 0.000 3.159) 3.159 4.348 ( 0.000 0.000 4.303) 4.303 4.402 ( 0.000 0.000 -4.503) 4.503 4.412 ( 0.000 0.000 -0.900) 0.900 4.444 ( 0.000 0.000 4.286) 4.286 4.470 ( 0.000 0.000 -3.792) 3.792 4.508 ( 0.000 0.000 -0.848) 0.848 4.571 ( 0.000 0.000 1.378) 1.378 4.576 ( 0.000 0.000 0.550) 0.550 4.587 ( 0.000 0.000 -0.575) 0.575 4.617 ( 0.000 0.000 3.503) 3.503 4.653 ( 0.000 0.000 4.390) 4.390 4.677 ( 0.000 0.000 -1.692) 1.692 4.691 ( 0.000 0.000 0.508) 0.508 4.732 ( 0.000 0.000 2.489) 2.489 4.748 ( 0.000 0.000 1.269) 1.269 4.780 ( 0.000 0.000 1.204) 1.204 4.784 ( 0.000 0.000 1.586) 1.586 4.821 ( 0.000 0.000 -2.751) 2.751 4.845 ( 0.000 0.000 -2.019) 2.019 4.845 ( 0.000 0.000 -2.517) 2.517 4.945 ( 0.000 0.000 0.006) 0.006 4.963 ( 0.000 0.000 -0.877) 0.877 4.997 ( 0.000 0.000 1.281) 1.281 5.002 ( 0.000 0.000 1.314) 1.314 5.019 ( 0.000 0.000 -2.063) 2.063 5.060 ( 0.000 0.000 2.084) 2.084 5.084 ( 0.000 0.000 1.464) 1.464 5.091 ( 0.000 0.000 -1.124) 1.124 5.105 ( 0.000 0.000 -1.362) 1.362 5.119 ( 0.000 0.000 0.064) 0.064 5.129 ( 0.000 0.000 -2.588) 2.588 5.136 ( 0.000 0.000 -2.265) 2.265 5.261 ( 0.000 0.000 -3.015) 3.015 5.282 ( 0.000 0.000 -1.581) 1.581 5.359 ( 0.000 0.000 -5.866) 5.866 5.424 ( 0.000 0.000 -3.696) 3.696 5.562 ( 0.000 0.000 -0.306) 0.306 5.565 ( 0.000 0.000 -0.753) 0.753 5.680 ( 0.000 0.000 2.382) 2.382 5.833 ( 0.000 0.000 -6.776) 6.776 6.357 ( 0.000 0.000 -0.918) 0.918 6.392 ( 0.000 0.000 -1.067) 1.067 7.579 ( 0.000 0.000 -0.520) 0.520 7.580 ( 0.000 0.000 -0.243) 0.243 ======================= Grid point 61 (26/42) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 1.705 0.000 4.013) 4.360 1.589 ( 1.088 0.000 -1.661) 1.986 1.642 ( 0.223 0.000 0.833) 0.862 1.644 ( -1.036 0.000 -2.101) 2.342 1.686 ( -0.569 0.000 8.247) 8.266 1.707 ( 0.506 0.000 6.477) 6.497 1.723 ( 0.240 0.000 7.488) 7.492 1.734 ( -1.675 0.000 10.005) 10.144 1.826 ( 1.895 0.000 5.116) 5.456 1.835 ( -0.815 0.000 6.845) 6.893 1.910 ( -4.951 0.000 6.163) 7.906 1.937 ( -3.637 0.000 5.938) 6.964 2.003 ( -2.977 0.000 5.194) 5.987 2.028 ( -2.326 0.000 5.080) 5.588 2.095 ( -1.848 0.000 7.254) 7.485 2.096 ( -0.195 0.000 7.920) 7.923 2.208 ( 0.900 0.000 6.205) 6.270 2.211 ( 1.128 0.000 7.528) 7.613 2.220 ( 3.646 0.000 -0.621) 3.698 2.250 ( 0.640 0.000 1.612) 1.734 2.308 ( 0.794 0.000 3.017) 3.120 2.367 ( 0.815 0.000 0.650) 1.042 2.384 ( 5.867 0.000 2.233) 6.278 2.385 ( 4.107 0.000 4.826) 6.337 2.488 ( 5.958 0.000 -1.756) 6.212 2.555 ( -6.061 0.000 1.541) 6.254 2.613 ( 2.419 0.000 -0.973) 2.607 2.639 ( -6.575 0.000 2.609) 7.073 2.707 ( -1.170 0.000 5.984) 6.098 2.789 ( -5.806 0.000 1.342) 5.959 2.811 ( 0.011 0.000 -8.640) 8.640 2.879 ( -3.711 0.000 -5.181) 6.373 2.936 ( 2.980 0.000 0.171) 2.985 2.955 ( -1.585 0.000 5.072) 5.314 3.005 ( 0.306 0.000 4.365) 4.375 3.083 ( -1.220 0.000 1.048) 1.608 3.106 ( 1.685 0.000 2.633) 3.126 3.106 ( 1.317 0.000 -0.641) 1.465 3.150 ( -1.809 0.000 0.594) 1.904 3.156 ( -1.267 0.000 3.466) 3.690 3.193 ( -0.426 0.000 0.334) 0.541 3.220 ( 3.496 0.000 4.542) 5.732 3.251 ( 3.092 0.000 2.194) 3.792 3.304 ( -1.361 0.000 2.834) 3.144 3.311 ( 2.412 0.000 3.657) 4.381 3.344 ( 3.068 0.000 -4.634) 5.557 3.375 ( 3.737 0.000 1.691) 4.102 3.393 ( 5.428 0.000 2.757) 6.088 3.419 ( -1.920 0.000 0.203) 1.930 3.430 ( 2.525 0.000 4.608) 5.255 3.490 ( 4.432 0.000 0.127) 4.433 3.523 ( 2.395 0.000 8.674) 8.999 3.531 ( -1.255 0.000 5.075) 5.228 3.540 ( 0.955 0.000 5.858) 5.935 3.600 ( -3.203 0.000 6.518) 7.262 3.665 ( -2.902 0.000 0.783) 3.006 3.677 ( -2.621 0.000 -0.994) 2.803 3.727 ( -7.035 0.000 6.148) 9.343 3.761 ( -0.101 0.000 0.223) 0.245 3.792 ( -1.133 0.000 7.359) 7.446 3.818 ( 0.040 0.000 1.325) 1.325 3.836 ( 3.307 0.000 3.210) 4.609 3.927 ( -4.765 0.000 5.625) 7.372 3.928 ( 2.461 0.000 -0.838) 2.600 4.023 ( -0.642 0.000 -0.766) 0.999 4.062 ( -3.080 0.000 0.460) 3.114 4.066 ( 1.294 0.000 -0.384) 1.350 4.109 ( -2.208 0.000 4.867) 5.344 4.149 ( -1.310 0.000 -0.205) 1.326 4.183 ( 1.700 0.000 1.329) 2.158 4.224 ( -1.165 0.000 -0.532) 1.280 4.271 ( 0.045 0.000 -1.512) 1.513 4.275 ( 0.559 0.000 2.445) 2.508 4.278 ( 2.104 0.000 2.542) 3.300 4.325 ( -0.184 0.000 -0.281) 0.336 4.353 ( 0.117 0.000 1.037) 1.043 4.375 ( 2.394 0.000 1.293) 2.721 4.416 ( 0.595 0.000 -1.433) 1.552 4.418 ( 1.572 0.000 -2.987) 3.375 4.464 ( -1.208 0.000 -1.374) 1.830 4.475 ( 0.545 0.000 2.580) 2.636 4.493 ( -1.006 0.000 -3.346) 3.494 4.548 ( -1.375 0.000 1.334) 1.916 4.566 ( -1.741 0.000 -0.836) 1.931 4.593 ( 1.957 0.000 -0.001) 1.957 4.646 ( 0.947 0.000 6.506) 6.575 4.657 ( 1.691 0.000 2.223) 2.794 4.667 ( -1.448 0.000 -0.936) 1.724 4.686 ( 1.522 0.000 1.274) 1.985 4.708 ( -4.060 0.000 1.916) 4.489 4.721 ( -0.691 0.000 1.939) 2.058 4.769 ( -0.171 0.000 -0.377) 0.414 4.820 ( 1.133 0.000 -0.485) 1.233 4.830 ( 2.046 0.000 -1.170) 2.356 4.846 ( 0.313 0.000 -0.912) 0.964 4.882 ( 3.646 0.000 0.561) 3.689 4.904 ( -2.466 0.000 -0.766) 2.582 4.959 ( -2.679 0.000 -1.534) 3.087 4.978 ( -0.675 0.000 0.930) 1.150 4.986 ( -2.407 0.000 2.427) 3.418 4.995 ( -2.759 0.000 1.838) 3.315 5.017 ( -4.350 0.000 -1.251) 4.527 5.090 ( 1.614 0.000 -1.152) 1.983 5.090 ( 0.645 0.000 0.900) 1.107 5.119 ( 0.885 0.000 -2.179) 2.352 5.123 ( 0.112 0.000 -2.737) 2.739 5.151 ( 2.810 0.000 0.171) 2.815 5.173 ( 1.606 0.000 1.518) 2.210 5.281 ( 1.945 0.000 -4.451) 4.857 5.308 ( 2.192 0.000 -4.113) 4.661 5.375 ( 2.097 0.000 -3.941) 4.464 5.457 ( 3.480 0.000 -4.000) 5.302 5.531 ( -3.706 0.000 -0.759) 3.783 5.555 ( -0.924 0.000 -0.783) 1.211 5.689 ( 1.215 0.000 1.578) 1.991 5.799 ( -3.563 0.000 -5.462) 6.522 6.362 ( 0.529 0.000 -1.023) 1.151 6.386 ( -0.586 0.000 -1.123) 1.267 7.580 ( 0.040 0.000 -0.492) 0.494 7.580 ( 0.035 0.000 -0.291) 0.293 ======================= Grid point 62 (27/42) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( -0.440 0.000 1.160) 1.241 1.600 ( 0.440 0.000 1.160) 1.241 1.638 ( -0.398 0.000 -2.826) 2.854 1.638 ( 0.398 0.000 -2.826) 2.854 1.694 ( -1.283 0.000 8.996) 9.087 1.694 ( 1.283 0.000 8.996) 9.087 1.725 ( -0.086 0.000 9.040) 9.040 1.725 ( 0.086 0.000 9.040) 9.040 1.837 ( -1.444 0.000 4.159) 4.402 1.837 ( 1.444 0.000 4.159) 4.402 1.870 ( -2.653 0.000 5.691) 6.279 1.870 ( 2.653 0.000 5.691) 6.279 1.985 ( -1.124 0.000 8.700) 8.773 1.985 ( 1.124 0.000 8.700) 8.773 2.091 ( -0.353 0.000 8.048) 8.056 2.091 ( 0.353 0.000 8.048) 8.056 2.228 ( -0.325 0.000 6.539) 6.547 2.228 ( 0.325 0.000 6.539) 6.547 2.259 ( -0.401 0.000 0.500) 0.641 2.259 ( 0.401 0.000 0.500) 0.641 2.339 ( -3.201 0.000 -1.567) 3.564 2.339 ( 3.201 0.000 -1.567) 3.564 2.463 ( -4.289 0.000 4.416) 6.156 2.463 ( 4.289 0.000 4.416) 6.156 2.480 ( -5.113 0.000 -0.386) 5.128 2.480 ( 5.113 0.000 -0.386) 5.128 2.657 ( -5.611 0.000 3.987) 6.883 2.657 ( 5.611 0.000 3.987) 6.883 2.670 ( -4.774 0.000 -0.051) 4.775 2.670 ( 4.774 0.000 -0.051) 4.775 2.830 ( -2.054 0.000 -6.296) 6.623 2.830 ( 2.054 0.000 -6.296) 6.623 2.951 ( -0.311 0.000 5.505) 5.514 2.951 ( 0.311 0.000 5.505) 5.514 3.034 ( -3.036 0.000 2.283) 3.799 3.034 ( 3.036 0.000 2.283) 3.799 3.123 ( -0.162 0.000 -0.955) 0.968 3.123 ( 0.162 0.000 -0.955) 0.968 3.138 ( -0.661 0.000 1.433) 1.579 3.138 ( 0.661 0.000 1.433) 1.579 3.219 ( -2.436 0.000 4.756) 5.344 3.219 ( 2.436 0.000 4.756) 5.344 3.288 ( -1.035 0.000 2.387) 2.602 3.288 ( 1.035 0.000 2.387) 2.602 3.363 ( -3.846 0.000 4.105) 5.625 3.363 ( 3.846 0.000 4.105) 5.625 3.399 ( -2.340 0.000 -1.520) 2.791 3.399 ( 2.340 0.000 -1.520) 2.791 3.468 ( -2.779 0.000 0.970) 2.944 3.468 ( 2.779 0.000 0.970) 2.944 3.521 ( -4.517 0.000 3.459) 5.690 3.521 ( 4.517 0.000 3.459) 5.690 3.572 ( -2.610 0.000 9.988) 10.323 3.572 ( 2.610 0.000 9.988) 10.323 3.597 ( -6.022 0.000 3.124) 6.783 3.597 ( 6.022 0.000 3.124) 6.783 3.636 ( -1.184 0.000 0.333) 1.230 3.636 ( 1.184 0.000 0.333) 1.230 3.764 ( -1.163 0.000 6.259) 6.366 3.764 ( 1.163 0.000 6.259) 6.366 3.837 ( -2.478 0.000 1.774) 3.048 3.837 ( 2.478 0.000 1.774) 3.048 3.924 ( -3.379 0.000 1.249) 3.602 3.924 ( 3.379 0.000 1.249) 3.602 4.018 ( -0.621 0.000 -3.261) 3.319 4.018 ( 0.621 0.000 -3.261) 3.319 4.086 ( -0.331 0.000 2.800) 2.819 4.086 ( 0.331 0.000 2.800) 2.819 4.143 ( -2.291 0.000 0.011) 2.291 4.143 ( 2.291 0.000 0.011) 2.291 4.266 ( -1.548 0.000 1.857) 2.418 4.266 ( 1.548 0.000 1.857) 2.418 4.298 ( -2.851 0.000 -2.610) 3.866 4.298 ( 2.851 0.000 -2.610) 3.866 4.336 ( -2.490 0.000 2.595) 3.597 4.336 ( 2.490 0.000 2.595) 3.597 4.413 ( -1.830 0.000 2.090) 2.778 4.413 ( 1.830 0.000 2.090) 2.778 4.439 ( -0.848 0.000 -1.579) 1.792 4.439 ( 0.848 0.000 -1.579) 1.792 4.466 ( -1.425 0.000 -2.804) 3.145 4.466 ( 1.425 0.000 -2.804) 3.145 4.550 ( -1.129 0.000 -0.544) 1.253 4.550 ( 1.129 0.000 -0.544) 1.253 4.641 ( -3.015 0.000 0.264) 3.026 4.641 ( 3.015 0.000 0.264) 3.026 4.658 ( -0.516 0.000 1.047) 1.167 4.658 ( 0.516 0.000 1.047) 1.167 4.680 ( -1.568 0.000 5.120) 5.355 4.680 ( 1.568 0.000 5.120) 5.355 4.745 ( -2.078 0.000 0.290) 2.098 4.745 ( 2.078 0.000 0.290) 2.098 4.844 ( -1.277 0.000 0.384) 1.333 4.844 ( 1.277 0.000 0.384) 1.333 4.880 ( -2.422 0.000 -0.307) 2.442 4.880 ( 2.422 0.000 -0.307) 2.442 4.920 ( -1.847 0.000 -1.674) 2.493 4.920 ( 1.847 0.000 -1.674) 2.493 4.944 ( -2.864 0.000 1.240) 3.121 4.944 ( 2.864 0.000 1.240) 3.121 4.977 ( -0.614 0.000 2.131) 2.218 4.977 ( 0.614 0.000 2.131) 2.218 5.101 ( -0.384 0.000 0.323) 0.502 5.101 ( 0.384 0.000 0.323) 0.502 5.127 ( -0.060 0.000 -3.347) 3.348 5.127 ( 0.060 0.000 -3.347) 3.348 5.184 ( -0.531 0.000 1.746) 1.825 5.184 ( 0.531 0.000 1.746) 1.825 5.315 ( -1.410 0.000 -6.549) 6.699 5.315 ( 1.410 0.000 -6.549) 6.699 5.447 ( -5.357 0.000 -0.861) 5.426 5.447 ( 5.357 0.000 -0.861) 5.426 5.522 ( -3.077 0.000 -2.791) 4.155 5.522 ( 3.077 0.000 -2.791) 4.155 5.730 ( -3.556 0.000 -1.663) 3.925 5.730 ( 3.556 0.000 -1.663) 3.925 6.374 ( -0.772 0.000 -1.156) 1.390 6.374 ( 0.772 0.000 -1.156) 1.390 7.580 ( -0.001 0.000 -0.401) 0.401 7.580 ( 0.001 0.000 -0.401) 0.401 ======================= Grid point 65 (28/42) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 0.000 -0.310 5.147) 5.157 1.561 ( 0.000 -1.345 2.612) 2.938 1.635 ( 0.000 0.378 1.473) 1.521 1.640 ( 0.000 -0.646 -2.030) 2.130 1.675 ( 0.000 0.916 5.836) 5.907 1.721 ( 0.000 -2.634 6.733) 7.229 1.764 ( 0.000 1.589 8.828) 8.970 1.782 ( 0.000 -0.424 9.819) 9.828 1.802 ( 0.000 5.682 5.463) 7.882 1.863 ( 0.000 0.154 2.892) 2.896 1.947 ( 0.000 -0.860 6.051) 6.112 1.969 ( 0.000 -1.727 4.046) 4.399 2.051 ( 0.000 1.740 3.651) 4.045 2.063 ( 0.000 0.825 4.121) 4.203 2.130 ( 0.000 0.794 5.564) 5.620 2.130 ( 0.000 2.151 6.997) 7.320 2.161 ( 0.000 0.668 3.685) 3.745 2.182 ( 0.000 -3.100 4.962) 5.851 2.196 ( 0.000 0.615 6.294) 6.324 2.213 ( 0.000 -1.517 9.887) 10.003 2.277 ( 0.000 -5.731 3.903) 6.934 2.295 ( 0.000 -4.609 2.597) 5.290 2.350 ( 0.000 3.704 2.257) 4.337 2.371 ( 0.000 1.260 3.086) 3.333 2.446 ( 0.000 7.063 1.181) 7.161 2.592 ( 0.000 -3.865 0.493) 3.896 2.649 ( 0.000 2.295 -2.454) 3.360 2.663 ( 0.000 -1.938 -4.983) 5.347 2.708 ( 0.000 -3.802 -1.003) 3.932 2.743 ( 0.000 -7.637 -5.855) 9.623 2.849 ( 0.000 7.362 8.359) 11.138 2.899 ( 0.000 4.513 1.828) 4.869 2.974 ( 0.000 -3.121 1.916) 3.662 2.992 ( 0.000 -3.176 1.306) 3.434 3.016 ( 0.000 3.572 1.601) 3.914 3.070 ( 0.000 -1.978 1.117) 2.272 3.092 ( 0.000 3.939 2.636) 4.740 3.102 ( 0.000 0.183 -0.245) 0.305 3.152 ( 0.000 -1.710 1.605) 2.345 3.177 ( 0.000 -0.642 1.224) 1.382 3.214 ( 0.000 2.099 0.621) 2.189 3.221 ( 0.000 4.075 -3.376) 5.292 3.235 ( 0.000 0.409 3.530) 3.554 3.267 ( 0.000 -1.982 -2.884) 3.499 3.314 ( 0.000 -1.108 8.942) 9.010 3.316 ( 0.000 1.026 -1.958) 2.211 3.344 ( 0.000 0.662 -0.210) 0.695 3.347 ( 0.000 -2.864 1.443) 3.207 3.399 ( 0.000 1.063 5.580) 5.680 3.405 ( 0.000 -0.119 6.314) 6.315 3.467 ( 0.000 3.029 2.239) 3.767 3.481 ( 0.000 -1.333 4.997) 5.171 3.495 ( 0.000 -3.328 -0.561) 3.375 3.527 ( 0.000 -1.768 3.225) 3.678 3.651 ( 0.000 1.646 5.717) 5.949 3.691 ( 0.000 -1.432 8.687) 8.804 3.731 ( 0.000 1.608 -0.194) 1.620 3.743 ( 0.000 -0.709 -1.413) 1.581 3.752 ( 0.000 1.018 2.564) 2.759 3.786 ( 0.000 -1.723 11.047) 11.180 3.828 ( 0.000 0.043 2.962) 2.963 3.874 ( 0.000 -2.462 3.117) 3.972 3.922 ( 0.000 4.718 4.160) 6.290 3.973 ( 0.000 3.130 -0.424) 3.159 3.991 ( 0.000 -2.924 -0.172) 2.929 4.045 ( 0.000 -1.878 1.834) 2.625 4.099 ( 0.000 0.378 1.751) 1.792 4.133 ( 0.000 0.905 4.949) 5.031 4.152 ( 0.000 -0.042 -3.085) 3.085 4.156 ( 0.000 -2.865 -1.644) 3.303 4.251 ( 0.000 0.478 0.753) 0.892 4.257 ( 0.000 1.681 0.238) 1.698 4.291 ( 0.000 0.212 -3.647) 3.654 4.299 ( 0.000 0.376 1.001) 1.069 4.347 ( 0.000 1.588 2.813) 3.230 4.353 ( 0.000 2.716 -1.780) 3.247 4.385 ( 0.000 2.886 2.910) 4.099 4.386 ( 0.000 -0.625 1.277) 1.422 4.399 ( 0.000 -0.452 -0.197) 0.493 4.412 ( 0.000 -2.635 3.603) 4.464 4.457 ( 0.000 -2.929 1.352) 3.226 4.515 ( 0.000 0.328 -4.668) 4.680 4.534 ( 0.000 -4.008 4.093) 5.729 4.545 ( 0.000 -0.772 0.075) 0.776 4.581 ( 0.000 -1.316 1.224) 1.797 4.585 ( 0.000 -1.838 1.297) 2.250 4.669 ( 0.000 1.608 -0.595) 1.715 4.677 ( 0.000 -0.770 4.542) 4.607 4.693 ( 0.000 2.580 2.069) 3.307 4.735 ( 0.000 2.191 2.289) 3.168 4.751 ( 0.000 -1.538 -0.333) 1.574 4.779 ( 0.000 -3.203 -1.272) 3.446 4.827 ( 0.000 3.918 -0.111) 3.919 4.850 ( 0.000 6.003 -1.816) 6.272 4.882 ( 0.000 3.911 -1.887) 4.342 4.916 ( 0.000 -4.408 -0.928) 4.505 4.917 ( 0.000 3.935 -0.930) 4.043 4.945 ( 0.000 -2.407 -1.564) 2.870 4.966 ( 0.000 -4.231 -3.671) 5.601 4.977 ( 0.000 -2.565 1.076) 2.781 5.008 ( 0.000 1.920 1.885) 2.691 5.045 ( 0.000 -1.337 3.081) 3.359 5.060 ( 0.000 -0.880 1.091) 1.402 5.068 ( 0.000 -1.517 -0.357) 1.559 5.128 ( 0.000 0.871 -1.225) 1.504 5.132 ( 0.000 2.486 -0.567) 2.550 5.140 ( 0.000 0.154 -2.513) 2.517 5.162 ( 0.000 0.326 -1.702) 1.733 5.269 ( 0.000 0.383 -2.451) 2.481 5.275 ( 0.000 -0.471 -1.798) 1.859 5.361 ( 0.000 1.205 -4.405) 4.566 5.401 ( 0.000 -2.168 -3.629) 4.227 5.572 ( 0.000 0.759 -0.806) 1.107 5.578 ( 0.000 0.399 -1.541) 1.592 5.712 ( 0.000 3.475 0.237) 3.483 5.791 ( 0.000 -3.957 -4.645) 6.103 6.363 ( 0.000 0.666 -0.927) 1.141 6.380 ( 0.000 -1.008 -1.012) 1.428 7.580 ( 0.000 0.042 -0.469) 0.471 7.580 ( 0.000 0.036 -0.332) 0.334 ======================= Grid point 66 (29/42) ======================= q-point: ( 0.25 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( 1.403 -0.433 3.963) 4.227 1.573 ( 1.200 -1.165 1.670) 2.364 1.630 ( -0.262 -0.049 -0.650) 0.702 1.638 ( -0.014 -0.480 -1.589) 1.660 1.687 ( 0.850 1.152 7.509) 7.644 1.724 ( 0.127 -1.532 8.098) 8.243 1.750 ( -0.528 2.677 7.653) 8.125 1.778 ( -0.527 -0.483 8.595) 8.625 1.789 ( -2.004 3.033 6.922) 7.819 1.846 ( -2.099 -1.428 2.549) 3.597 1.904 ( -4.474 0.063 6.258) 7.693 1.953 ( -0.035 -1.690 6.903) 7.107 1.990 ( -3.026 2.063 5.756) 6.822 2.029 ( -1.493 0.074 5.507) 5.706 2.119 ( -0.962 2.551 7.649) 8.121 2.153 ( -0.414 2.407 6.333) 6.788 2.173 ( -0.538 0.167 3.920) 3.960 2.208 ( 0.779 0.929 4.477) 4.638 2.231 ( 1.123 -1.890 4.722) 5.209 2.235 ( 1.967 -2.024 2.205) 3.582 2.295 ( 2.757 -4.762 2.508) 6.048 2.323 ( 1.791 -0.643 1.386) 2.355 2.345 ( 3.655 -0.618 4.667) 5.960 2.392 ( 3.246 -0.150 1.987) 3.809 2.493 ( 0.811 2.522 2.564) 3.686 2.565 ( 0.660 -0.738 1.933) 2.172 2.587 ( -5.653 -0.885 -1.966) 6.050 2.661 ( -0.735 -1.799 -1.404) 2.397 2.687 ( 0.195 -0.669 -2.880) 2.963 2.761 ( -2.632 -4.790 -1.910) 5.790 2.841 ( -0.127 6.527 3.841) 7.574 2.877 ( -3.439 5.586 0.846) 6.614 2.953 ( 0.302 -2.902 2.464) 3.819 2.987 ( -0.708 -3.600 -0.545) 3.709 3.019 ( -0.099 3.731 0.510) 3.767 3.064 ( -0.971 -0.878 -1.028) 1.664 3.094 ( -0.147 -0.063 1.648) 1.656 3.108 ( 0.103 -0.325 2.446) 2.470 3.144 ( 0.125 0.153 4.619) 4.623 3.156 ( 0.671 -1.556 3.419) 3.816 3.208 ( -0.254 3.888 -2.184) 4.467 3.259 ( 1.271 -0.237 -1.807) 2.222 3.270 ( 3.603 2.051 4.626) 6.212 3.294 ( 2.042 -0.399 0.948) 2.286 3.318 ( 0.845 0.073 3.532) 3.632 3.344 ( 0.197 0.069 1.110) 1.130 3.361 ( 3.198 -0.094 0.853) 3.311 3.381 ( 3.330 -3.255 1.123) 4.790 3.421 ( 4.475 1.423 2.482) 5.311 3.452 ( -1.701 1.406 3.325) 3.991 3.483 ( 0.571 -0.603 -0.118) 0.839 3.491 ( 3.488 -1.118 5.635) 6.721 3.521 ( 4.907 -0.116 6.900) 8.468 3.534 ( 0.758 -1.302 3.685) 3.981 3.613 ( -2.832 1.344 4.739) 5.683 3.647 ( -4.238 -0.120 7.636) 8.734 3.701 ( -3.570 -0.296 1.564) 3.909 3.710 ( -1.846 -1.442 2.624) 3.518 3.759 ( -4.458 1.654 8.358) 9.616 3.783 ( 0.591 0.211 2.605) 2.679 3.808 ( 0.624 -0.696 2.245) 2.432 3.843 ( -3.220 -4.748 3.978) 6.982 3.908 ( -0.723 4.333 2.152) 4.892 3.976 ( -0.813 0.945 -0.339) 1.292 4.003 ( 1.285 -1.226 -0.473) 1.838 4.044 ( -0.779 -2.132 1.252) 2.592 4.083 ( -2.599 2.632 -0.712) 3.767 4.108 ( 0.380 1.294 0.246) 1.371 4.134 ( -2.020 -1.429 -0.847) 2.615 4.166 ( 1.147 -3.723 -0.545) 3.933 4.255 ( -0.919 2.802 1.881) 3.497 4.277 ( 1.974 1.735 1.262) 2.916 4.289 ( 0.326 1.190 -0.622) 1.382 4.308 ( 0.529 0.575 -1.337) 1.548 4.335 ( 0.351 -0.295 -0.633) 0.781 4.347 ( -1.108 0.711 1.490) 1.988 4.374 ( 1.165 0.635 1.947) 2.356 4.400 ( -0.214 -1.898 0.927) 2.124 4.424 ( 0.575 -1.439 0.169) 1.559 4.434 ( 2.335 -1.347 -0.295) 2.711 4.453 ( 0.538 1.306 0.927) 1.690 4.495 ( -1.543 -0.248 -3.450) 3.787 4.542 ( 0.239 -0.756 1.946) 2.101 4.558 ( 1.033 -2.321 2.701) 3.708 4.605 ( 2.460 -0.327 1.709) 3.013 4.622 ( 2.048 -0.787 0.575) 2.269 4.641 ( -1.771 0.798 -0.236) 1.957 4.656 ( -2.579 -0.230 1.479) 2.982 4.680 ( 0.272 0.432 3.090) 3.132 4.699 ( -1.177 -0.423 2.841) 3.104 4.786 ( 1.091 0.837 0.780) 1.581 4.793 ( -0.486 1.863 1.360) 2.357 4.818 ( 0.591 1.237 -3.028) 3.324 4.853 ( 0.426 4.474 0.040) 4.495 4.876 ( -1.224 -0.408 -0.936) 1.594 4.914 ( -0.842 2.476 -0.898) 2.765 4.915 ( -0.475 -1.466 -2.158) 2.652 4.923 ( -1.498 -0.949 -0.956) 2.014 4.941 ( -2.081 -1.895 2.092) 3.507 4.956 ( -0.599 -3.013 -1.023) 3.238 5.007 ( -0.795 1.218 1.937) 2.422 5.019 ( -2.032 0.444 0.976) 2.298 5.055 ( -0.129 -1.530 0.718) 1.695 5.074 ( 0.005 -2.224 -0.461) 2.271 5.133 ( 0.758 1.272 -1.548) 2.142 5.143 ( 0.373 0.334 -1.844) 1.911 5.166 ( 2.746 1.521 -0.654) 3.207 5.183 ( 1.561 0.259 -0.153) 1.590 5.277 ( 0.831 0.051 -1.927) 2.099 5.293 ( 0.994 -1.425 -3.822) 4.199 5.391 ( 3.414 1.898 -3.741) 5.409 5.434 ( 3.358 -2.111 -3.870) 5.542 5.557 ( -2.321 1.396 -2.683) 3.812 5.563 ( -1.152 0.497 -1.709) 2.120 5.706 ( -0.253 2.153 0.698) 2.278 5.765 ( -2.697 -3.181 -3.401) 5.382 6.365 ( 0.253 0.415 -1.013) 1.124 6.377 ( -0.312 -0.761 -1.072) 1.351 7.580 ( 0.026 0.036 -0.408) 0.411 7.581 ( 0.026 0.025 -0.399) 0.401 ======================= Grid point 67 (30/42) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( -0.391 -0.687 1.312) 1.532 1.586 ( 0.391 -0.687 1.312) 1.532 1.633 ( -0.593 -0.392 -2.275) 2.383 1.633 ( 0.593 -0.392 -2.275) 2.383 1.708 ( -1.652 1.505 8.983) 9.257 1.708 ( 1.652 1.505 8.983) 9.257 1.760 ( -0.834 1.419 8.499) 8.657 1.760 ( 0.834 1.419 8.499) 8.657 1.784 ( -2.605 -2.718 6.182) 7.238 1.784 ( 2.605 -2.718 6.182) 7.238 1.902 ( -2.932 3.297 7.364) 8.585 1.902 ( 2.932 3.297 7.364) 8.585 2.003 ( -1.944 -2.585 4.869) 5.845 2.003 ( 1.944 -2.585 4.869) 5.845 2.119 ( -1.563 4.655 6.289) 7.979 2.119 ( 1.563 4.655 6.289) 7.979 2.193 ( -1.933 -1.160 5.119) 5.594 2.193 ( 1.933 -1.160 5.119) 5.594 2.241 ( -0.561 -2.065 2.155) 3.036 2.241 ( 0.561 -2.065 2.155) 3.036 2.338 ( -1.241 -3.432 1.104) 3.813 2.338 ( 1.241 -3.432 1.104) 3.813 2.435 ( -4.905 2.002 2.903) 6.042 2.435 ( 4.905 2.002 2.903) 6.042 2.483 ( -5.624 -1.171 1.677) 5.985 2.483 ( 5.624 -1.171 1.677) 5.985 2.638 ( -4.139 0.902 1.267) 4.422 2.638 ( 4.139 0.902 1.267) 4.422 2.693 ( -3.068 -2.851 -1.102) 4.331 2.693 ( 3.068 -2.851 -1.102) 4.331 2.837 ( -0.283 4.465 1.164) 4.623 2.837 ( 0.283 4.465 1.164) 4.623 2.966 ( -1.118 -2.615 -0.933) 2.993 2.966 ( 1.118 -2.615 -0.933) 2.993 3.040 ( -1.701 1.689 -0.302) 2.416 3.040 ( 1.701 1.689 -0.302) 2.416 3.104 ( -0.853 -0.380 1.883) 2.102 3.104 ( 0.853 -0.380 1.883) 2.102 3.149 ( -1.308 -0.153 4.874) 5.049 3.149 ( 1.308 -0.153 4.874) 5.049 3.241 ( -2.561 1.473 -0.635) 3.022 3.241 ( 2.561 1.473 -0.635) 3.022 3.305 ( -0.338 1.946 2.702) 3.347 3.305 ( 0.338 1.946 2.702) 3.347 3.370 ( -2.840 0.443 2.734) 3.967 3.370 ( 2.840 0.443 2.734) 3.967 3.385 ( -3.659 -2.653 0.350) 4.533 3.385 ( 3.659 -2.653 0.350) 4.533 3.453 ( -3.808 0.965 2.920) 4.895 3.453 ( 3.808 0.965 2.920) 4.895 3.497 ( -3.451 -2.706 3.897) 5.867 3.497 ( 3.451 -2.706 3.897) 5.867 3.574 ( -2.470 1.531 5.272) 6.019 3.574 ( 2.470 1.531 5.272) 6.019 3.613 ( -3.373 0.682 4.950) 6.029 3.613 ( 3.373 0.682 4.950) 6.029 3.665 ( -2.466 1.729 4.569) 5.472 3.665 ( 2.466 1.729 4.569) 5.472 3.714 ( -4.092 -3.788 6.728) 8.738 3.714 ( 4.092 -3.788 6.728) 8.738 3.830 ( -0.339 -0.438 -0.537) 0.771 3.830 ( 0.339 -0.438 -0.537) 0.771 3.925 ( -3.189 0.392 3.409) 4.685 3.925 ( 3.189 0.392 3.409) 4.685 4.026 ( -1.051 -0.226 -2.198) 2.447 4.026 ( 1.051 -0.226 -2.198) 2.447 4.080 ( -1.707 0.118 -1.553) 2.311 4.080 ( 1.707 0.118 -1.553) 2.311 4.151 ( -2.599 0.393 -0.821) 2.754 4.151 ( 2.599 0.393 -0.821) 2.754 4.273 ( -2.304 0.220 2.110) 3.132 4.273 ( 2.304 0.220 2.110) 3.132 4.303 ( -0.758 0.619 0.611) 1.154 4.303 ( 0.758 0.619 0.611) 1.154 4.338 ( -0.690 -0.928 -0.642) 1.323 4.338 ( 0.690 -0.928 -0.642) 1.323 4.394 ( -0.633 0.572 1.002) 1.316 4.394 ( 0.633 0.572 1.002) 1.316 4.444 ( -1.372 0.767 -0.397) 1.622 4.444 ( 1.372 0.767 -0.397) 1.622 4.472 ( -1.466 -1.199 -2.428) 3.079 4.472 ( 1.466 -1.199 -2.428) 3.079 4.553 ( -0.720 0.681 1.713) 1.979 4.553 ( 0.720 0.681 1.713) 1.979 4.619 ( -0.147 -0.645 0.024) 0.662 4.619 ( 0.147 -0.645 0.024) 0.662 4.645 ( -1.591 -1.230 5.128) 5.508 4.645 ( 1.591 -1.230 5.128) 5.508 4.694 ( -1.205 0.411 -0.136) 1.281 4.694 ( 1.205 0.411 -0.136) 1.281 4.778 ( -0.782 2.121 1.789) 2.883 4.778 ( 0.782 2.121 1.789) 2.883 4.846 ( -1.427 -1.656 -2.506) 3.325 4.846 ( 1.427 -1.656 -2.506) 3.325 4.879 ( -2.353 1.790 1.442) 3.289 4.879 ( 2.353 1.790 1.442) 3.289 4.910 ( -0.931 -1.045 0.125) 1.405 4.910 ( 0.931 -1.045 0.125) 1.405 4.937 ( -1.470 -0.140 0.286) 1.505 4.937 ( 1.470 -0.140 0.286) 1.505 4.998 ( -0.473 2.083 1.055) 2.383 4.998 ( 0.473 2.083 1.055) 2.383 5.064 ( -0.910 -2.851 -0.099) 2.994 5.064 ( 0.910 -2.851 -0.099) 2.994 5.144 ( -0.302 0.675 -1.922) 2.060 5.144 ( 0.302 0.675 -1.922) 2.060 5.198 ( -0.366 1.011 -0.169) 1.089 5.198 ( 0.366 1.011 -0.169) 1.089 5.292 ( -0.808 -1.340 -3.211) 3.572 5.292 ( 0.808 -1.340 -3.211) 3.572 5.463 ( -2.992 0.758 -2.740) 4.127 5.463 ( 2.992 0.758 -2.740) 4.127 5.530 ( -1.693 0.684 -4.357) 4.724 5.530 ( 1.693 0.684 -4.357) 4.724 5.718 ( -1.887 -0.773 -0.303) 2.062 5.718 ( 1.887 -0.773 -0.303) 2.062 6.371 ( -0.392 -0.173 -1.118) 1.197 6.371 ( 0.392 -0.173 -1.118) 1.197 7.581 ( -0.007 0.022 -0.407) 0.408 7.581 ( 0.007 0.022 -0.407) 0.408 ======================= Grid point 75 (31/42) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 0.000 0.000 -6.497) 6.497 1.517 ( 0.000 0.000 -8.273) 8.273 1.536 ( 0.000 0.000 -4.111) 4.111 1.552 ( 0.000 0.000 -5.128) 5.128 1.842 ( 0.000 0.000 4.925) 4.925 1.845 ( 0.000 0.000 4.744) 4.744 1.889 ( 0.000 0.000 4.589) 4.589 1.930 ( 0.000 0.000 9.951) 9.951 1.946 ( 0.000 0.000 5.437) 5.437 1.962 ( 0.000 0.000 2.829) 2.829 1.988 ( 0.000 0.000 -1.431) 1.431 2.065 ( 0.000 0.000 4.095) 4.095 2.116 ( 0.000 0.000 2.921) 2.921 2.139 ( 0.000 0.000 2.457) 2.457 2.176 ( 0.000 0.000 3.372) 3.372 2.195 ( 0.000 0.000 3.197) 3.197 2.245 ( 0.000 0.000 2.265) 2.265 2.254 ( 0.000 0.000 -1.090) 1.090 2.283 ( 0.000 0.000 0.968) 0.968 2.303 ( 0.000 0.000 4.592) 4.592 2.357 ( 0.000 0.000 1.574) 1.574 2.385 ( 0.000 0.000 0.047) 0.047 2.424 ( 0.000 0.000 4.139) 4.139 2.462 ( 0.000 0.000 6.025) 6.025 2.477 ( 0.000 0.000 7.739) 7.739 2.588 ( 0.000 0.000 -3.773) 3.773 2.648 ( 0.000 0.000 0.228) 0.228 2.656 ( 0.000 0.000 1.362) 1.362 2.722 ( 0.000 0.000 -3.236) 3.236 2.787 ( 0.000 0.000 -5.331) 5.331 2.799 ( 0.000 0.000 1.048) 1.048 2.812 ( 0.000 0.000 -0.035) 0.035 2.895 ( 0.000 0.000 -4.001) 4.001 2.909 ( 0.000 0.000 -3.132) 3.132 2.993 ( 0.000 0.000 -1.783) 1.783 3.070 ( 0.000 0.000 -3.102) 3.102 3.106 ( 0.000 0.000 -1.410) 1.410 3.114 ( 0.000 0.000 1.200) 1.200 3.142 ( 0.000 0.000 -1.701) 1.701 3.174 ( 0.000 0.000 3.974) 3.974 3.182 ( 0.000 0.000 -0.355) 0.355 3.245 ( 0.000 0.000 3.849) 3.849 3.265 ( 0.000 0.000 -3.286) 3.286 3.266 ( 0.000 0.000 0.365) 0.365 3.308 ( 0.000 0.000 0.792) 0.792 3.358 ( 0.000 0.000 -2.683) 2.683 3.374 ( 0.000 0.000 3.037) 3.037 3.443 ( 0.000 0.000 0.571) 0.571 3.449 ( 0.000 0.000 0.415) 0.415 3.498 ( 0.000 0.000 2.460) 2.460 3.505 ( 0.000 0.000 7.454) 7.454 3.612 ( 0.000 0.000 3.205) 3.205 3.653 ( 0.000 0.000 -3.105) 3.105 3.665 ( 0.000 0.000 1.202) 1.202 3.672 ( 0.000 0.000 4.294) 4.294 3.705 ( 0.000 0.000 5.407) 5.407 3.724 ( 0.000 0.000 2.877) 2.877 3.753 ( 0.000 0.000 3.094) 3.094 3.799 ( 0.000 0.000 2.119) 2.119 3.827 ( 0.000 0.000 -1.612) 1.612 3.897 ( 0.000 0.000 -1.824) 1.824 3.951 ( 0.000 0.000 9.718) 9.718 3.980 ( 0.000 0.000 -2.480) 2.480 4.010 ( 0.000 0.000 5.967) 5.967 4.070 ( 0.000 0.000 -1.291) 1.291 4.083 ( 0.000 0.000 -1.511) 1.511 4.103 ( 0.000 0.000 2.222) 2.222 4.109 ( 0.000 0.000 -1.353) 1.353 4.155 ( 0.000 0.000 -2.397) 2.397 4.204 ( 0.000 0.000 0.405) 0.405 4.225 ( 0.000 0.000 -0.296) 0.296 4.237 ( 0.000 0.000 0.792) 0.792 4.298 ( 0.000 0.000 1.013) 1.013 4.332 ( 0.000 0.000 -0.132) 0.132 4.341 ( 0.000 0.000 -2.476) 2.476 4.362 ( 0.000 0.000 -0.980) 0.980 4.375 ( 0.000 0.000 1.629) 1.629 4.412 ( 0.000 0.000 2.706) 2.706 4.446 ( 0.000 0.000 3.114) 3.114 4.464 ( 0.000 0.000 4.377) 4.377 4.522 ( 0.000 0.000 3.259) 3.259 4.528 ( 0.000 0.000 5.840) 5.840 4.592 ( 0.000 0.000 1.841) 1.841 4.598 ( 0.000 0.000 1.703) 1.703 4.599 ( 0.000 0.000 2.184) 2.184 4.659 ( 0.000 0.000 0.342) 0.342 4.668 ( 0.000 0.000 0.736) 0.736 4.701 ( 0.000 0.000 4.073) 4.073 4.724 ( 0.000 0.000 0.763) 0.763 4.735 ( 0.000 0.000 -2.382) 2.382 4.765 ( 0.000 0.000 0.339) 0.339 4.795 ( 0.000 0.000 1.591) 1.591 4.833 ( 0.000 0.000 0.653) 0.653 4.841 ( 0.000 0.000 2.308) 2.308 4.863 ( 0.000 0.000 5.902) 5.902 4.876 ( 0.000 0.000 5.346) 5.346 4.921 ( 0.000 0.000 -4.054) 4.054 4.947 ( 0.000 0.000 0.397) 0.397 4.959 ( 0.000 0.000 -1.824) 1.824 5.002 ( 0.000 0.000 -0.826) 0.826 5.018 ( 0.000 0.000 -0.100) 0.100 5.061 ( 0.000 0.000 -4.256) 4.256 5.062 ( 0.000 0.000 -4.498) 4.498 5.088 ( 0.000 0.000 -0.536) 0.536 5.090 ( 0.000 0.000 -0.643) 0.643 5.125 ( 0.000 0.000 2.228) 2.228 5.130 ( 0.000 0.000 0.052) 0.052 5.143 ( 0.000 0.000 4.324) 4.324 5.233 ( 0.000 0.000 0.457) 0.457 5.256 ( 0.000 0.000 -3.318) 3.318 5.256 ( 0.000 0.000 0.712) 0.712 5.354 ( 0.000 0.000 -3.544) 3.544 5.478 ( 0.000 0.000 -8.740) 8.740 5.504 ( 0.000 0.000 -5.219) 5.219 5.709 ( 0.000 0.000 0.672) 0.672 5.732 ( 0.000 0.000 -2.319) 2.319 6.346 ( 0.000 0.000 -0.082) 0.082 6.370 ( 0.000 0.000 -1.014) 1.014 7.573 ( 0.000 0.000 -0.122) 0.122 7.576 ( 0.000 0.000 -0.159) 0.159 ======================= Grid point 76 (32/42) ======================= q-point: ( 0.25 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( 0.883 0.000 -6.860) 6.916 1.511 ( -0.727 0.000 -8.109) 8.142 1.536 ( 0.107 0.000 -4.388) 4.389 1.549 ( -0.372 0.000 -5.267) 5.281 1.837 ( -0.195 0.000 3.218) 3.224 1.849 ( 0.280 0.000 5.619) 5.626 1.878 ( -1.174 0.000 1.647) 2.023 1.891 ( -2.999 0.000 8.106) 8.643 1.923 ( -1.506 0.000 6.259) 6.437 1.940 ( -1.699 0.000 4.477) 4.789 1.995 ( -0.277 0.000 0.475) 0.550 2.020 ( -4.030 0.000 3.639) 5.430 2.120 ( 0.768 0.000 2.829) 2.931 2.155 ( 1.286 0.000 5.265) 5.420 2.185 ( -1.211 0.000 1.945) 2.291 2.197 ( 1.217 0.000 4.341) 4.509 2.225 ( 1.639 0.000 1.995) 2.582 2.252 ( 0.147 0.000 -0.771) 0.785 2.307 ( 0.408 0.000 4.053) 4.074 2.333 ( 0.514 0.000 3.456) 3.494 2.351 ( 0.002 0.000 -0.031) 0.031 2.381 ( -0.750 0.000 0.592) 0.955 2.476 ( 0.793 0.000 4.343) 4.414 2.483 ( 4.929 0.000 2.740) 5.639 2.483 ( 1.580 0.000 5.038) 5.280 2.588 ( -3.963 0.000 0.621) 4.011 2.616 ( 2.727 0.000 -2.623) 3.783 2.673 ( 0.937 0.000 1.555) 1.816 2.707 ( -2.061 0.000 2.919) 3.574 2.713 ( -1.343 0.000 -6.128) 6.274 2.757 ( -4.261 0.000 -0.838) 4.343 2.800 ( -3.685 0.000 -1.094) 3.844 2.922 ( 5.044 0.000 -1.466) 5.253 2.977 ( 1.141 0.000 -1.439) 1.836 3.014 ( 1.208 0.000 -2.558) 2.829 3.051 ( -1.976 0.000 -2.621) 3.283 3.100 ( 0.027 0.000 -1.533) 1.533 3.103 ( -0.701 0.000 0.397) 0.806 3.118 ( -0.193 0.000 -1.075) 1.092 3.156 ( -2.320 0.000 -0.993) 2.524 3.251 ( 5.522 0.000 -0.630) 5.558 3.277 ( 2.607 0.000 2.979) 3.959 3.294 ( 2.748 0.000 1.838) 3.306 3.307 ( 3.264 0.000 -0.035) 3.264 3.343 ( 1.006 0.000 -0.289) 1.047 3.343 ( -0.059 0.000 -1.655) 1.656 3.405 ( 6.736 0.000 3.820) 7.744 3.444 ( -1.031 0.000 1.353) 1.701 3.447 ( -0.042 0.000 0.206) 0.211 3.490 ( -1.010 0.000 6.727) 6.803 3.492 ( -1.219 0.000 1.401) 1.857 3.629 ( -0.652 0.000 -1.421) 1.563 3.655 ( -1.957 0.000 -0.333) 1.985 3.661 ( -1.560 0.000 0.281) 1.585 3.693 ( 5.208 0.000 4.726) 7.032 3.702 ( 0.212 0.000 4.242) 4.247 3.729 ( 0.961 0.000 6.458) 6.529 3.740 ( -0.240 0.000 0.771) 0.808 3.782 ( -3.622 0.000 0.380) 3.642 3.826 ( 1.362 0.000 0.513) 1.456 3.879 ( -0.915 0.000 1.019) 1.369 3.957 ( 0.778 0.000 6.888) 6.932 3.967 ( -1.861 0.000 -2.886) 3.434 3.987 ( -2.495 0.000 4.378) 5.039 4.007 ( -3.261 0.000 1.642) 3.651 4.072 ( -3.362 0.000 -1.371) 3.631 4.076 ( -0.955 0.000 2.424) 2.605 4.147 ( -0.681 0.000 -2.085) 2.193 4.154 ( 2.671 0.000 -1.265) 2.956 4.189 ( -3.700 0.000 1.416) 3.962 4.243 ( 0.967 0.000 -0.451) 1.067 4.248 ( 2.018 0.000 1.533) 2.535 4.269 ( -3.413 0.000 -0.159) 3.417 4.286 ( -1.156 0.000 -0.140) 1.164 4.367 ( 0.893 0.000 0.898) 1.267 4.371 ( 1.322 0.000 -3.496) 3.737 4.372 ( 0.883 0.000 -1.645) 1.867 4.402 ( -0.121 0.000 1.471) 1.476 4.407 ( -2.887 0.000 1.428) 3.220 4.472 ( -1.031 0.000 0.366) 1.094 4.506 ( -0.746 0.000 8.797) 8.829 4.540 ( -0.792 0.000 3.077) 3.178 4.589 ( 0.001 0.000 2.857) 2.857 4.608 ( 1.220 0.000 3.296) 3.515 4.613 ( 2.373 0.000 1.070) 2.603 4.661 ( 0.345 0.000 1.481) 1.521 4.669 ( -2.379 0.000 1.230) 2.678 4.694 ( 1.657 0.000 1.293) 2.102 4.742 ( 1.178 0.000 1.501) 1.908 4.767 ( 0.016 0.000 1.341) 1.341 4.774 ( 2.438 0.000 3.974) 4.662 4.781 ( -0.274 0.000 0.588) 0.649 4.843 ( 0.454 0.000 5.025) 5.045 4.847 ( 1.153 0.000 0.209) 1.172 4.858 ( 1.028 0.000 3.017) 3.187 4.875 ( -2.490 0.000 -1.881) 3.121 4.915 ( 2.285 0.000 2.369) 3.292 4.935 ( -2.485 0.000 -0.390) 2.516 4.962 ( -4.475 0.000 -2.182) 4.978 4.976 ( 0.953 0.000 -0.483) 1.068 5.037 ( 1.494 0.000 0.180) 1.505 5.038 ( 1.892 0.000 -1.035) 2.156 5.081 ( -0.719 0.000 -0.822) 1.092 5.084 ( -0.795 0.000 0.933) 1.226 5.123 ( 0.753 0.000 1.389) 1.581 5.126 ( 0.051 0.000 2.056) 2.057 5.139 ( 1.301 0.000 -5.401) 5.555 5.139 ( 1.005 0.000 -1.194) 1.560 5.233 ( 0.087 0.000 -0.038) 0.095 5.249 ( -0.364 0.000 1.702) 1.740 5.305 ( 4.406 0.000 -3.582) 5.679 5.367 ( 1.723 0.000 -4.680) 4.987 5.456 ( -2.505 0.000 -8.272) 8.643 5.478 ( -2.820 0.000 -5.219) 5.932 5.710 ( 0.101 0.000 0.512) 0.522 5.725 ( -0.666 0.000 -1.489) 1.631 6.348 ( 0.239 0.000 -0.263) 0.355 6.365 ( -0.520 0.000 -0.917) 1.054 7.574 ( 0.060 0.000 -0.131) 0.145 7.576 ( -0.008 0.000 -0.157) 0.158 ======================= Grid point 77 (33/42) ======================= q-point: (-0.50 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( -1.087 0.000 -7.626) 7.703 1.494 ( 1.087 0.000 -7.626) 7.703 1.541 ( -0.446 0.000 -5.013) 5.033 1.541 ( 0.446 0.000 -5.013) 5.033 1.841 ( -0.626 0.000 3.655) 3.709 1.841 ( 0.626 0.000 3.655) 3.709 1.865 ( -0.163 0.000 2.786) 2.790 1.865 ( 0.163 0.000 2.786) 2.790 1.918 ( -0.709 0.000 7.054) 7.089 1.918 ( 0.709 0.000 7.054) 7.089 1.979 ( -0.216 0.000 3.483) 3.490 1.979 ( 0.216 0.000 3.483) 3.490 2.148 ( -1.871 0.000 3.591) 4.049 2.148 ( 1.871 0.000 3.591) 4.049 2.194 ( -1.267 0.000 3.541) 3.761 2.194 ( 1.267 0.000 3.541) 3.761 2.253 ( -0.784 0.000 0.673) 1.033 2.253 ( 0.784 0.000 0.673) 1.033 2.313 ( -0.667 0.000 1.345) 1.501 2.313 ( 0.667 0.000 1.345) 1.501 2.368 ( -0.824 0.000 3.517) 3.612 2.368 ( 0.824 0.000 3.517) 3.612 2.486 ( -0.476 0.000 1.556) 1.627 2.486 ( 0.476 0.000 1.556) 1.627 2.549 ( -2.011 0.000 2.839) 3.478 2.549 ( 2.011 0.000 2.839) 3.478 2.672 ( -3.316 0.000 -4.349) 5.469 2.672 ( 3.316 0.000 -4.349) 5.469 2.686 ( -2.529 0.000 1.482) 2.931 2.686 ( 2.529 0.000 1.482) 2.931 2.742 ( -3.313 0.000 1.381) 3.589 2.742 ( 3.313 0.000 1.381) 3.589 2.974 ( -1.271 0.000 -1.805) 2.207 2.974 ( 1.271 0.000 -1.805) 2.207 3.023 ( -0.799 0.000 -1.099) 1.359 3.023 ( 0.799 0.000 -1.099) 1.359 3.103 ( -0.092 0.000 -1.041) 1.045 3.103 ( 0.092 0.000 -1.041) 1.045 3.122 ( -1.012 0.000 -1.415) 1.740 3.122 ( 1.012 0.000 -1.415) 1.740 3.304 ( -0.509 0.000 -0.994) 1.117 3.304 ( 0.509 0.000 -0.994) 1.117 3.320 ( -0.347 0.000 2.454) 2.479 3.320 ( 0.347 0.000 2.454) 2.479 3.395 ( -2.608 0.000 1.480) 2.999 3.395 ( 2.608 0.000 1.480) 2.999 3.413 ( -5.275 0.000 1.832) 5.584 3.413 ( 5.275 0.000 1.832) 5.584 3.467 ( -1.106 0.000 0.888) 1.418 3.467 ( 1.106 0.000 0.888) 1.418 3.566 ( -7.886 0.000 1.277) 7.988 3.566 ( 7.886 0.000 1.277) 7.989 3.632 ( -1.828 0.000 -0.095) 1.831 3.632 ( 1.828 0.000 -0.095) 1.831 3.708 ( -0.389 0.000 5.438) 5.452 3.708 ( 0.389 0.000 5.438) 5.452 3.744 ( -0.005 0.000 1.952) 1.952 3.744 ( 0.005 0.000 1.952) 1.952 3.807 ( -4.346 0.000 0.052) 4.346 3.807 ( 4.346 0.000 0.052) 4.346 3.918 ( -4.533 0.000 2.846) 5.352 3.918 ( 4.533 0.000 2.846) 5.352 3.953 ( -0.251 0.000 1.001) 1.031 3.953 ( 0.251 0.000 1.001) 1.032 3.999 ( -3.672 0.000 2.454) 4.416 3.999 ( 3.672 0.000 2.454) 4.416 4.105 ( -4.079 0.000 1.488) 4.342 4.105 ( 4.079 0.000 1.488) 4.342 4.156 ( -1.354 0.000 0.369) 1.403 4.156 ( 1.354 0.000 0.369) 1.403 4.256 ( -0.740 0.000 -2.287) 2.404 4.256 ( 0.740 0.000 -2.287) 2.404 4.265 ( -1.081 0.000 -0.419) 1.159 4.265 ( 1.081 0.000 -0.419) 1.159 4.382 ( -0.035 0.000 -3.781) 3.782 4.382 ( 0.035 0.000 -3.781) 3.782 4.394 ( -0.856 0.000 2.372) 2.522 4.394 ( 0.856 0.000 2.372) 2.522 4.415 ( -3.619 0.000 -0.291) 3.630 4.415 ( 3.619 0.000 -0.291) 3.630 4.517 ( -1.187 0.000 6.298) 6.409 4.517 ( 1.187 0.000 6.298) 6.409 4.605 ( -1.577 0.000 4.186) 4.473 4.605 ( 1.577 0.000 4.186) 4.473 4.644 ( -0.478 0.000 -0.592) 0.761 4.644 ( 0.478 0.000 -0.592) 0.761 4.689 ( -2.286 0.000 2.863) 3.664 4.689 ( 2.286 0.000 2.863) 3.664 4.748 ( -0.723 0.000 3.244) 3.324 4.748 ( 0.723 0.000 3.244) 3.324 4.800 ( -1.169 0.000 2.541) 2.797 4.800 ( 1.169 0.000 2.541) 2.797 4.861 ( -0.120 0.000 0.337) 0.358 4.861 ( 0.120 0.000 0.337) 0.358 4.871 ( -2.450 0.000 -0.568) 2.515 4.871 ( 2.450 0.000 -0.568) 2.515 4.888 ( -1.799 0.000 1.588) 2.399 4.888 ( 1.799 0.000 1.588) 2.399 4.969 ( -1.806 0.000 0.991) 2.060 4.969 ( 1.806 0.000 0.991) 2.060 5.054 ( -0.487 0.000 2.105) 2.160 5.054 ( 0.487 0.000 2.105) 2.160 5.071 ( -0.128 0.000 -0.658) 0.670 5.071 ( 0.128 0.000 -0.658) 0.670 5.126 ( -0.051 0.000 1.247) 1.248 5.126 ( 0.051 0.000 1.247) 1.248 5.154 ( -0.226 0.000 -5.305) 5.310 5.154 ( 0.226 0.000 -5.305) 5.310 5.239 ( -0.624 0.000 0.716) 0.950 5.239 ( 0.624 0.000 0.716) 0.950 5.391 ( -4.771 0.000 -5.225) 7.076 5.391 ( 4.771 0.000 -5.225) 7.076 5.417 ( -3.657 0.000 -6.140) 7.147 5.417 ( 3.657 0.000 -6.140) 7.147 5.714 ( -0.443 0.000 -0.154) 0.469 5.714 ( 0.443 0.000 -0.154) 0.469 6.355 ( -0.532 0.000 -0.632) 0.826 6.355 ( 0.532 0.000 -0.632) 0.826 7.575 ( -0.049 0.000 -0.148) 0.156 7.575 ( 0.049 0.000 -0.148) 0.156 ======================= Grid point 80 (34/42) ======================= q-point: ( 0.00 0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( 0.000 1.608 -5.991) 6.203 1.518 ( 0.000 -1.544 -4.924) 5.161 1.522 ( 0.000 0.470 -7.093) 7.108 1.539 ( 0.000 -1.102 -5.814) 5.918 1.852 ( 0.000 0.387 5.644) 5.657 1.853 ( 0.000 0.361 6.718) 6.728 1.910 ( 0.000 0.025 4.409) 4.409 1.912 ( 0.000 1.618 3.564) 3.914 1.941 ( 0.000 -0.713 5.089) 5.138 1.960 ( 0.000 -0.778 5.674) 5.728 2.025 ( 0.000 3.565 2.214) 4.197 2.086 ( 0.000 -2.353 1.016) 2.563 2.106 ( 0.000 1.582 6.354) 6.548 2.118 ( 0.000 0.159 2.637) 2.642 2.179 ( 0.000 -0.324 -0.748) 0.815 2.200 ( 0.000 -1.194 2.249) 2.546 2.238 ( 0.000 1.507 0.641) 1.638 2.265 ( 0.000 1.134 3.883) 4.045 2.298 ( 0.000 0.710 3.287) 3.363 2.336 ( 0.000 -4.072 0.745) 4.139 2.338 ( 0.000 1.030 1.108) 1.513 2.344 ( 0.000 -0.903 2.958) 3.093 2.424 ( 0.000 1.810 3.961) 4.356 2.464 ( 0.000 -0.453 4.450) 4.473 2.499 ( 0.000 2.306 5.436) 5.905 2.558 ( 0.000 -3.094 -1.533) 3.453 2.622 ( 0.000 -0.980 1.499) 1.791 2.637 ( 0.000 -0.880 0.423) 0.977 2.666 ( 0.000 -2.764 -1.365) 3.082 2.681 ( 0.000 -4.898 -1.218) 5.047 2.880 ( 0.000 2.948 -3.732) 4.756 2.893 ( 0.000 2.055 -2.347) 3.120 2.923 ( 0.000 4.803 -4.603) 6.653 2.937 ( 0.000 2.894 -2.534) 3.846 3.011 ( 0.000 1.071 -0.804) 1.339 3.043 ( 0.000 -2.735 -1.144) 2.964 3.093 ( 0.000 -0.786 -1.984) 2.134 3.111 ( 0.000 -0.199 -0.002) 0.199 3.128 ( 0.000 -2.393 -0.468) 2.438 3.136 ( 0.000 -2.198 -3.117) 3.814 3.208 ( 0.000 -1.940 -2.123) 2.876 3.209 ( 0.000 0.205 -1.094) 1.113 3.288 ( 0.000 2.212 -0.968) 2.414 3.297 ( 0.000 -0.616 -1.500) 1.622 3.303 ( 0.000 -0.283 3.666) 3.677 3.310 ( 0.000 1.344 5.854) 6.006 3.396 ( 0.000 1.343 0.162) 1.352 3.437 ( 0.000 -1.152 0.203) 1.170 3.471 ( 0.000 1.805 3.615) 4.041 3.494 ( 0.000 -0.526 5.392) 5.417 3.563 ( 0.000 3.703 5.095) 6.299 3.594 ( 0.000 -2.029 7.014) 7.301 3.615 ( 0.000 -1.600 4.874) 5.130 3.634 ( 0.000 -0.248 1.806) 1.823 3.694 ( 0.000 -1.070 3.484) 3.645 3.700 ( 0.000 -0.812 -1.963) 2.124 3.772 ( 0.000 4.276 0.401) 4.295 3.773 ( 0.000 1.995 0.828) 2.160 3.826 ( 0.000 0.058 -1.454) 1.455 3.860 ( 0.000 0.810 3.948) 4.031 3.902 ( 0.000 2.260 -1.137) 2.530 3.939 ( 0.000 1.067 5.196) 5.304 3.940 ( 0.000 -2.598 1.553) 3.026 4.012 ( 0.000 -1.497 3.230) 3.560 4.055 ( 0.000 -1.560 -0.498) 1.638 4.061 ( 0.000 -2.328 1.639) 2.847 4.082 ( 0.000 0.501 -0.210) 0.543 4.116 ( 0.000 -4.498 -0.373) 4.514 4.123 ( 0.000 1.162 -1.501) 1.899 4.155 ( 0.000 -2.034 -2.925) 3.562 4.235 ( 0.000 0.479 -0.825) 0.954 4.248 ( 0.000 0.537 -0.122) 0.551 4.307 ( 0.000 0.101 -0.067) 0.121 4.313 ( 0.000 0.949 2.726) 2.886 4.365 ( 0.000 2.691 0.238) 2.702 4.397 ( 0.000 0.449 -0.266) 0.522 4.424 ( 0.000 1.722 2.830) 3.313 4.431 ( 0.000 2.839 -1.354) 3.146 4.452 ( 0.000 -0.141 4.487) 4.489 4.463 ( 0.000 -1.783 1.784) 2.522 4.471 ( 0.000 -1.494 3.623) 3.919 4.476 ( 0.000 -3.059 2.024) 3.668 4.586 ( 0.000 0.696 4.691) 4.742 4.605 ( 0.000 0.257 1.465) 1.487 4.615 ( 0.000 -1.070 1.937) 2.213 4.630 ( 0.000 -3.281 4.514) 5.581 4.652 ( 0.000 2.622 0.446) 2.660 4.707 ( 0.000 -3.589 -0.735) 3.663 4.751 ( 0.000 2.282 3.231) 3.956 4.774 ( 0.000 0.492 2.730) 2.774 4.782 ( 0.000 6.079 0.091) 6.080 4.802 ( 0.000 0.748 1.136) 1.360 4.824 ( 0.000 0.451 1.568) 1.631 4.853 ( 0.000 -1.334 0.222) 1.353 4.858 ( 0.000 1.050 0.567) 1.193 4.876 ( 0.000 -4.758 -2.613) 5.429 4.901 ( 0.000 -1.896 -0.042) 1.897 4.904 ( 0.000 1.287 0.257) 1.312 4.951 ( 0.000 -0.601 0.761) 0.969 4.998 ( 0.000 -2.060 0.486) 2.117 5.035 ( 0.000 3.834 0.691) 3.896 5.076 ( 0.000 1.125 0.302) 1.165 5.084 ( 0.000 1.101 -3.377) 3.552 5.098 ( 0.000 0.223 1.878) 1.891 5.106 ( 0.000 -1.248 -1.906) 2.278 5.111 ( 0.000 -1.621 1.200) 2.016 5.131 ( 0.000 0.843 0.575) 1.021 5.132 ( 0.000 0.578 1.060) 1.207 5.239 ( 0.000 0.558 0.154) 0.579 5.251 ( 0.000 -0.575 0.682) 0.892 5.272 ( 0.000 1.830 -3.919) 4.325 5.322 ( 0.000 -2.834 -4.495) 5.313 5.489 ( 0.000 0.864 -7.503) 7.553 5.502 ( 0.000 -0.358 -5.933) 5.944 5.713 ( 0.000 0.437 0.018) 0.437 5.724 ( 0.000 -0.645 -1.471) 1.606 6.350 ( 0.000 0.438 -0.284) 0.522 6.362 ( 0.000 -0.703 -0.756) 1.033 7.574 ( 0.000 0.079 -0.134) 0.156 7.575 ( 0.000 -0.024 -0.153) 0.155 ======================= Grid point 81 (35/42) ======================= q-point: ( 0.25 0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( 0.639 1.383 -6.225) 6.408 1.517 ( -0.515 0.696 -7.263) 7.314 1.520 ( 0.226 -1.478 -4.871) 5.095 1.536 ( -0.359 -1.133 -5.834) 5.954 1.849 ( -0.431 0.677 4.347) 4.421 1.855 ( -0.303 -0.003 6.466) 6.473 1.883 ( -2.145 0.728 2.739) 3.554 1.889 ( -1.824 0.208 3.568) 4.012 1.927 ( -1.057 -0.010 5.257) 5.362 1.939 ( -0.914 -0.498 5.891) 5.983 2.014 ( -0.904 3.271 3.921) 5.186 2.063 ( -2.893 1.705 1.228) 3.576 2.096 ( -0.892 -1.750 4.836) 5.220 2.125 ( 0.262 -1.719 4.581) 4.900 2.176 ( -0.342 -0.030 0.120) 0.364 2.202 ( -0.708 -1.891 1.688) 2.632 2.246 ( 1.898 3.361 0.743) 3.930 2.275 ( 0.523 1.574 1.327) 2.124 2.310 ( -0.045 -0.291 2.885) 2.900 2.326 ( -1.493 -0.295 3.223) 3.565 2.347 ( 1.341 -0.132 3.107) 3.386 2.356 ( 2.607 -3.258 1.936) 4.600 2.452 ( 2.681 -0.903 4.493) 5.310 2.463 ( 1.074 -0.777 3.739) 3.967 2.521 ( 0.937 2.872 2.094) 3.676 2.578 ( -2.592 -1.340 1.172) 3.145 2.596 ( 2.749 -1.009 -0.096) 2.930 2.642 ( -0.976 -3.581 1.743) 4.101 2.662 ( 1.005 0.149 0.044) 1.017 2.687 ( -0.574 -2.317 -3.855) 4.534 2.835 ( -2.945 5.169 -2.370) 6.404 2.858 ( -2.475 4.727 -1.687) 5.596 2.930 ( 0.439 -1.245 -2.781) 3.078 2.957 ( -1.049 -2.249 -1.691) 3.003 3.011 ( 0.126 0.309 -0.940) 0.998 3.033 ( -0.669 -1.768 -0.844) 2.070 3.101 ( -0.105 0.479 -0.559) 0.744 3.107 ( -0.047 0.108 -0.774) 0.783 3.136 ( 2.391 0.643 -3.086) 3.957 3.154 ( 2.217 -0.559 -2.667) 3.513 3.239 ( 1.506 0.687 1.897) 2.518 3.268 ( 4.247 -1.875 -1.615) 4.916 3.287 ( 1.309 0.780 -0.756) 1.701 3.297 ( 0.454 -0.334 2.868) 2.923 3.324 ( 1.330 -1.369 2.542) 3.179 3.334 ( 2.078 -0.565 -1.910) 2.878 3.418 ( 1.217 0.373 -1.205) 1.753 3.443 ( -0.729 -1.236 0.828) 1.657 3.454 ( -0.280 1.431 6.735) 6.891 3.470 ( 0.049 -0.105 2.273) 2.276 3.561 ( -0.250 3.710 4.731) 6.018 3.605 ( -0.087 -1.615 1.621) 2.290 3.648 ( 2.874 0.591 4.816) 5.639 3.684 ( 2.311 -2.150 5.712) 6.526 3.687 ( 1.377 1.760 -1.103) 2.492 3.712 ( -0.651 0.911 2.553) 2.788 3.753 ( 0.958 2.630 2.315) 3.632 3.763 ( -0.760 3.600 1.564) 3.998 3.796 ( -1.268 -1.947 1.811) 2.946 3.860 ( -1.068 -1.977 2.479) 3.346 3.892 ( -2.175 4.566 -0.767) 5.115 3.934 ( -0.489 -1.669 4.646) 4.961 3.936 ( -0.348 -1.805 0.469) 1.897 3.980 ( -3.026 -2.158 1.113) 3.880 3.989 ( -3.346 1.956 0.751) 3.948 4.060 ( -0.875 0.687 0.406) 1.185 4.088 ( -2.042 -2.732 1.184) 3.611 4.094 ( -0.751 -2.418 -0.570) 2.595 4.134 ( -0.760 -0.877 -0.372) 1.219 4.156 ( 0.229 -4.076 0.425) 4.104 4.239 ( 0.211 1.128 -1.140) 1.617 4.252 ( 0.906 0.117 -1.487) 1.745 4.298 ( -0.873 2.890 -0.312) 3.035 4.318 ( 0.400 0.880 1.085) 1.453 4.348 ( -1.101 1.106 1.348) 2.062 4.380 ( -2.734 0.115 0.314) 2.754 4.398 ( -0.144 -0.140 -1.136) 1.154 4.412 ( -1.709 1.515 -1.943) 2.999 4.420 ( -1.015 -0.209 0.447) 1.128 4.445 ( -1.999 -1.995 1.548) 3.221 4.486 ( 2.328 0.427 4.786) 5.339 4.517 ( 1.773 -2.504 4.800) 5.697 4.608 ( -0.669 0.923 1.636) 1.994 4.609 ( -0.055 0.446 2.685) 2.722 4.621 ( 1.878 0.707 2.484) 3.193 4.651 ( 2.543 -1.802 3.802) 4.917 4.668 ( 1.494 0.477 2.253) 2.745 4.692 ( -0.360 -1.105 2.247) 2.530 4.755 ( -0.277 1.026 1.255) 1.645 4.768 ( -1.390 0.129 3.440) 3.712 4.789 ( 0.476 2.218 0.822) 2.413 4.813 ( 1.263 3.056 0.261) 3.317 4.818 ( 0.072 0.179 3.088) 3.094 4.848 ( -2.363 -4.045 -2.509) 5.314 4.868 ( 0.846 -1.712 -0.380) 1.947 4.869 ( 1.424 2.200 1.550) 3.044 4.899 ( -0.363 -2.140 -0.553) 2.240 4.915 ( 0.822 0.769 -0.344) 1.177 4.946 ( -0.290 -0.087 0.779) 0.835 4.975 ( -1.523 -0.449 1.182) 1.979 5.054 ( 0.985 0.583 1.305) 1.736 5.058 ( -0.475 0.820 1.400) 1.691 5.085 ( -1.077 0.140 2.131) 2.392 5.091 ( -0.767 -0.063 0.350) 0.846 5.114 ( 0.776 -0.176 -1.509) 1.706 5.118 ( 0.043 -0.429 0.755) 0.869 5.147 ( 1.950 0.991 -1.150) 2.471 5.152 ( 1.789 0.750 -2.246) 2.968 5.237 ( -0.010 0.536 -0.856) 1.010 5.248 ( -0.358 -0.318 0.257) 0.544 5.309 ( 3.864 0.809 -4.036) 5.646 5.341 ( 2.322 -2.151 -5.067) 5.974 5.465 ( -2.637 0.661 -7.336) 7.824 5.475 ( -2.884 -0.322 -5.856) 6.535 5.712 ( -0.045 0.285 0.069) 0.297 5.720 ( -0.428 -0.431 -0.922) 1.104 6.351 ( 0.061 0.276 -0.391) 0.483 6.359 ( -0.321 -0.528 -0.722) 0.951 7.575 ( 0.038 0.060 -0.139) 0.156 7.576 ( 0.003 -0.013 -0.153) 0.153 ======================= Grid point 82 (36/42) ======================= q-point: (-0.50 0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( -0.849 0.987 -6.704) 6.829 1.504 ( 0.849 0.987 -6.704) 6.829 1.528 ( -0.548 -1.210 -5.629) 5.784 1.528 ( 0.548 -1.210 -5.629) 5.784 1.841 ( -0.292 0.012 4.230) 4.240 1.841 ( 0.292 0.012 4.230) 4.240 1.871 ( -0.403 0.321 2.496) 2.548 1.871 ( 0.403 0.321 2.496) 2.548 1.927 ( -0.548 0.378 6.547) 6.581 1.927 ( 0.548 0.378 6.547) 6.581 2.014 ( -1.671 3.644 3.571) 5.368 2.014 ( 1.671 3.644 3.571) 5.368 2.103 ( -1.853 -4.005 3.118) 5.403 2.103 ( 1.853 -4.005 3.118) 5.403 2.185 ( -1.044 -0.718 2.312) 2.636 2.185 ( 1.044 -0.718 2.312) 2.636 2.274 ( -0.935 1.647 1.073) 2.176 2.274 ( 0.935 1.647 1.073) 2.176 2.311 ( -0.245 0.282 3.382) 3.403 2.311 ( 0.245 0.282 3.382) 3.403 2.373 ( -0.983 -0.658 2.922) 3.153 2.373 ( 0.983 -0.658 2.922) 3.153 2.484 ( -1.521 0.166 1.763) 2.334 2.484 ( 1.521 0.166 1.763) 2.334 2.536 ( -2.456 -0.835 2.819) 3.831 2.536 ( 2.456 -0.835 2.819) 3.831 2.640 ( -1.507 -1.364 -0.278) 2.052 2.640 ( 1.507 -1.364 -0.278) 2.052 2.664 ( -0.821 -1.205 -1.173) 1.871 2.664 ( 0.821 -1.205 -1.173) 1.871 2.821 ( -1.240 5.865 -0.859) 6.056 2.821 ( 1.240 5.865 -0.859) 6.056 2.932 ( -0.683 -4.431 -1.627) 4.770 2.932 ( 0.683 -4.431 -1.627) 4.770 3.021 ( -0.780 -0.275 -0.879) 1.207 3.021 ( 0.780 -0.275 -0.879) 1.207 3.104 ( -0.237 0.560 -0.867) 1.059 3.104 ( 0.237 0.560 -0.867) 1.059 3.170 ( -0.928 3.378 -1.975) 4.022 3.170 ( 0.928 3.378 -1.975) 4.022 3.274 ( -1.655 -3.292 3.310) 4.953 3.274 ( 1.655 -3.292 3.310) 4.953 3.314 ( -1.027 1.140 -1.424) 2.094 3.314 ( 1.027 1.140 -1.424) 2.094 3.356 ( -0.777 -2.747 -1.449) 3.201 3.356 ( 0.777 -2.747 -1.449) 3.201 3.403 ( -0.568 -0.500 1.500) 1.680 3.403 ( 0.568 -0.500 1.500) 1.680 3.495 ( -0.921 0.842 1.035) 1.621 3.495 ( 0.921 0.842 1.035) 1.621 3.574 ( -3.167 0.881 3.996) 5.174 3.574 ( 3.167 0.881 3.996) 5.174 3.656 ( -0.944 2.991 1.089) 3.320 3.656 ( 0.944 2.991 1.089) 3.320 3.727 ( -2.045 -0.261 3.582) 4.133 3.727 ( 2.045 -0.261 3.582) 4.133 3.790 ( -3.905 3.005 5.411) 7.318 3.790 ( 3.905 3.005 5.411) 7.318 3.817 ( -2.307 -1.039 -0.135) 2.534 3.817 ( 2.307 -1.039 -0.135) 2.534 3.860 ( -4.516 -0.925 4.254) 6.273 3.860 ( 4.516 -0.925 4.254) 6.273 3.947 ( -1.176 0.490 -2.248) 2.584 3.947 ( 1.176 0.490 -2.248) 2.584 4.014 ( -4.728 -1.817 2.668) 5.724 4.014 ( 4.728 -1.817 2.668) 5.724 4.065 ( -1.302 -1.874 0.327) 2.305 4.065 ( 1.302 -1.874 0.327) 2.305 4.138 ( -1.178 -1.294 1.589) 2.363 4.138 ( 1.178 -1.294 1.589) 2.363 4.256 ( -1.286 0.806 -2.508) 2.931 4.256 ( 1.286 0.806 -2.508) 2.931 4.304 ( -1.755 2.037 -0.811) 2.809 4.304 ( 1.755 2.037 -0.811) 2.809 4.350 ( -1.073 -1.835 -0.090) 2.127 4.350 ( 1.073 -1.835 -0.090) 2.127 4.398 ( -0.478 -0.011 -1.740) 1.805 4.398 ( 0.478 -0.011 -1.740) 1.805 4.417 ( -0.603 0.419 0.499) 0.888 4.417 ( 0.603 0.419 0.499) 0.888 4.527 ( -1.637 0.238 5.531) 5.773 4.527 ( 1.637 0.238 5.531) 5.773 4.593 ( -1.102 -0.814 1.989) 2.415 4.593 ( 1.102 -0.814 1.989) 2.415 4.659 ( -1.394 0.225 3.779) 4.034 4.659 ( 1.394 0.225 3.779) 4.034 4.705 ( -1.804 2.147 2.644) 3.854 4.705 ( 1.804 2.147 2.644) 3.854 4.737 ( -1.517 -1.439 0.922) 2.285 4.737 ( 1.517 -1.439 0.922) 2.285 4.805 ( -1.294 -0.868 3.004) 3.384 4.805 ( 1.294 -0.868 3.004) 3.384 4.827 ( -0.497 0.789 0.192) 0.952 4.827 ( 0.497 0.789 0.192) 0.952 4.888 ( -0.629 -1.210 -1.271) 1.864 4.888 ( 0.629 -1.210 -1.271) 1.864 4.902 ( -1.513 2.442 1.105) 3.078 4.902 ( 1.513 2.442 1.105) 3.078 4.954 ( -0.976 -1.500 0.465) 1.849 4.954 ( 0.976 -1.500 0.465) 1.849 5.060 ( -0.479 0.301 3.943) 3.984 5.060 ( 0.479 0.301 3.943) 3.984 5.077 ( -0.586 -0.450 0.401) 0.841 5.077 ( 0.586 -0.450 0.401) 0.841 5.120 ( -0.052 0.344 -0.446) 0.565 5.120 ( 0.052 0.344 -0.446) 0.565 5.170 ( -0.237 0.960 -2.621) 2.801 5.170 ( 0.237 0.960 -2.621) 2.801 5.241 ( -0.389 0.050 -0.948) 1.026 5.241 ( 0.389 0.050 -0.948) 1.026 5.380 ( -1.763 -0.659 -5.371) 5.691 5.380 ( 1.763 -0.659 -5.371) 5.691 5.420 ( -1.132 0.130 -6.180) 6.284 5.420 ( 1.132 0.130 -6.180) 6.284 5.713 ( -0.221 -0.041 -0.140) 0.265 5.713 ( 0.221 -0.041 -0.140) 0.265 6.353 ( -0.268 -0.119 -0.594) 0.662 6.353 ( 0.268 -0.119 -0.594) 0.662 7.575 ( -0.025 0.019 -0.148) 0.152 7.575 ( 0.025 0.019 -0.148) 0.152 ======================= Grid point 90 (37/42) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 0.000 0.000 -1.440) 1.440 1.402 ( 0.000 0.000 1.440) 1.440 1.488 ( 0.000 0.000 -0.416) 0.416 1.488 ( 0.000 0.000 0.416) 0.416 1.891 ( 0.000 0.000 -0.135) 0.135 1.891 ( 0.000 0.000 0.135) 0.135 1.954 ( 0.000 0.000 -2.063) 2.063 1.954 ( 0.000 0.000 2.063) 2.063 1.987 ( 0.000 0.000 -0.356) 0.356 1.987 ( 0.000 0.000 0.356) 0.356 2.075 ( 0.000 0.000 -3.083) 3.083 2.075 ( 0.000 0.000 3.083) 3.083 2.163 ( 0.000 0.000 -2.151) 2.151 2.163 ( 0.000 0.000 2.151) 2.151 2.231 ( 0.000 0.000 -0.117) 0.117 2.231 ( 0.000 0.000 0.117) 0.117 2.248 ( 0.000 0.000 -2.304) 2.304 2.248 ( 0.000 0.000 2.304) 2.304 2.320 ( 0.000 0.000 -5.372) 5.372 2.320 ( 0.000 0.000 5.372) 5.372 2.365 ( 0.000 0.000 -0.947) 0.947 2.365 ( 0.000 0.000 0.947) 0.947 2.499 ( 0.000 0.000 -2.075) 2.075 2.499 ( 0.000 0.000 2.075) 2.075 2.598 ( 0.000 0.000 -3.883) 3.883 2.598 ( 0.000 0.000 3.883) 3.883 2.625 ( 0.000 0.000 -6.226) 6.226 2.625 ( 0.000 0.000 6.226) 6.226 2.715 ( 0.000 0.000 -2.439) 2.439 2.715 ( 0.000 0.000 2.439) 2.439 2.823 ( 0.000 0.000 -2.086) 2.086 2.823 ( 0.000 0.000 2.086) 2.086 2.845 ( 0.000 0.000 -3.016) 3.016 2.845 ( 0.000 0.000 3.016) 3.016 3.007 ( 0.000 0.000 -2.496) 2.496 3.007 ( 0.000 0.000 2.496) 2.496 3.091 ( 0.000 0.000 -0.484) 0.484 3.091 ( 0.000 0.000 0.484) 0.484 3.172 ( 0.000 0.000 -1.226) 1.226 3.172 ( 0.000 0.000 1.226) 1.226 3.224 ( 0.000 0.000 -1.204) 1.204 3.224 ( 0.000 0.000 1.204) 1.204 3.282 ( 0.000 0.000 -0.454) 0.454 3.282 ( 0.000 0.000 0.454) 0.454 3.313 ( 0.000 0.000 -0.983) 0.983 3.313 ( 0.000 0.000 0.983) 0.983 3.408 ( 0.000 0.000 -2.149) 2.149 3.408 ( 0.000 0.000 2.149) 2.149 3.497 ( 0.000 0.000 -2.965) 2.965 3.497 ( 0.000 0.000 2.965) 2.965 3.603 ( 0.000 0.000 -0.166) 0.166 3.603 ( 0.000 0.000 0.166) 0.166 3.640 ( 0.000 0.000 -5.189) 5.189 3.640 ( 0.000 0.000 5.189) 5.189 3.752 ( 0.000 0.000 -0.615) 0.615 3.752 ( 0.000 0.000 0.615) 0.615 3.785 ( 0.000 0.000 -5.645) 5.645 3.785 ( 0.000 0.000 5.645) 5.645 3.812 ( 0.000 0.000 -1.086) 1.086 3.812 ( 0.000 0.000 1.086) 1.086 3.912 ( 0.000 0.000 -4.149) 4.149 3.912 ( 0.000 0.000 4.149) 4.149 4.067 ( 0.000 0.000 -1.039) 1.039 4.067 ( 0.000 0.000 1.039) 1.039 4.068 ( 0.000 0.000 -0.049) 0.049 4.068 ( 0.000 0.000 0.049) 0.049 4.094 ( 0.000 0.000 -3.496) 3.496 4.094 ( 0.000 0.000 3.496) 3.496 4.170 ( 0.000 0.000 -4.130) 4.130 4.170 ( 0.000 0.000 4.130) 4.130 4.250 ( 0.000 0.000 -2.782) 2.782 4.250 ( 0.000 0.000 2.782) 2.782 4.275 ( 0.000 0.000 -3.360) 3.360 4.275 ( 0.000 0.000 3.360) 3.360 4.343 ( 0.000 0.000 -0.969) 0.969 4.343 ( 0.000 0.000 0.969) 0.969 4.406 ( 0.000 0.000 -1.600) 1.600 4.406 ( 0.000 0.000 1.600) 1.600 4.495 ( 0.000 0.000 -1.179) 1.179 4.495 ( 0.000 0.000 1.179) 1.179 4.580 ( 0.000 0.000 -2.447) 2.447 4.580 ( 0.000 0.000 2.447) 2.447 4.629 ( 0.000 0.000 -0.429) 0.429 4.629 ( 0.000 0.000 0.429) 0.429 4.673 ( 0.000 0.000 -4.161) 4.161 4.673 ( 0.000 0.000 4.161) 4.161 4.724 ( 0.000 0.000 -4.414) 4.414 4.724 ( 0.000 0.000 4.414) 4.414 4.737 ( 0.000 0.000 -0.494) 0.494 4.737 ( 0.000 0.000 0.494) 0.494 4.789 ( 0.000 0.000 -8.457) 8.457 4.789 ( 0.000 0.000 8.457) 8.457 4.839 ( 0.000 0.000 -2.500) 2.500 4.839 ( 0.000 0.000 2.500) 2.500 4.891 ( 0.000 0.000 -4.256) 4.256 4.891 ( 0.000 0.000 4.256) 4.256 4.939 ( 0.000 0.000 -0.069) 0.069 4.939 ( 0.000 0.000 0.069) 0.069 4.972 ( 0.000 0.000 -2.004) 2.004 4.972 ( 0.000 0.000 2.004) 2.004 5.006 ( 0.000 0.000 -0.445) 0.445 5.006 ( 0.000 0.000 0.445) 0.445 5.066 ( 0.000 0.000 -3.986) 3.986 5.066 ( 0.000 0.000 3.986) 3.986 5.102 ( 0.000 0.000 -2.196) 2.196 5.102 ( 0.000 0.000 2.196) 2.196 5.162 ( 0.000 0.000 -1.180) 1.180 5.162 ( 0.000 0.000 1.180) 1.180 5.276 ( 0.000 0.000 -3.246) 3.246 5.276 ( 0.000 0.000 3.246) 3.246 5.277 ( 0.000 0.000 -7.181) 7.181 5.277 ( 0.000 0.000 7.181) 7.181 5.367 ( 0.000 0.000 -7.502) 7.502 5.367 ( 0.000 0.000 7.502) 7.502 5.715 ( 0.000 0.000 -0.151) 0.151 5.715 ( 0.000 0.000 0.151) 0.151 6.353 ( 0.000 0.000 -0.656) 0.656 6.353 ( 0.000 0.000 0.656) 0.656 7.573 ( 0.000 0.000 -0.071) 0.071 7.573 ( 0.000 0.000 0.071) 0.071 ======================= Grid point 92 (38/42) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( -0.047 0.000 -1.004) 1.005 1.402 ( -0.047 0.000 1.004) 1.005 1.485 ( -0.275 0.000 -0.279) 0.391 1.485 ( -0.275 0.000 0.279) 0.391 1.869 ( -1.954 0.000 -0.872) 2.139 1.869 ( -1.954 0.000 0.872) 2.139 1.947 ( -0.476 0.000 -3.235) 3.270 1.947 ( -0.476 0.000 3.235) 3.270 1.991 ( -0.739 0.000 -0.000) 0.739 1.991 ( -0.739 0.000 0.000) 0.739 2.028 ( -2.388 0.000 -2.599) 3.530 2.028 ( -2.388 0.000 2.599) 3.530 2.165 ( 0.094 0.000 -2.830) 2.831 2.165 ( 0.094 0.000 2.830) 2.831 2.227 ( -0.006 0.000 -1.256) 1.256 2.227 ( -0.006 0.000 1.256) 1.256 2.260 ( -0.197 0.000 -0.352) 0.403 2.260 ( -0.197 0.000 0.352) 0.403 2.342 ( 1.948 0.000 -0.259) 1.965 2.342 ( 1.948 0.000 0.259) 1.965 2.376 ( 1.276 0.000 -0.610) 1.414 2.376 ( 1.276 0.000 0.610) 1.414 2.531 ( 3.031 0.000 -0.784) 3.130 2.531 ( 3.031 0.000 0.784) 3.130 2.561 ( -3.850 0.000 -2.644) 4.671 2.561 ( -3.850 0.000 2.644) 4.671 2.610 ( 0.208 0.000 -3.004) 3.011 2.610 ( 0.208 0.000 3.004) 3.011 2.748 ( 1.706 0.000 -3.264) 3.683 2.748 ( 1.706 0.000 3.264) 3.683 2.750 ( -3.605 0.000 -0.990) 3.739 2.750 ( -3.605 0.000 0.990) 3.739 2.919 ( 3.630 0.000 -2.309) 4.303 2.919 ( 3.630 0.000 2.309) 4.303 3.007 ( -0.048 0.000 -1.653) 1.653 3.007 ( -0.048 0.000 1.653) 1.653 3.090 ( 0.112 0.000 -0.809) 0.817 3.090 ( 0.112 0.000 0.809) 0.817 3.127 ( -2.695 0.000 -1.627) 3.148 3.127 ( -2.695 0.000 1.627) 3.148 3.264 ( 2.632 0.000 -1.151) 2.873 3.264 ( 2.632 0.000 1.151) 2.873 3.322 ( 1.922 0.000 -0.679) 2.039 3.322 ( 1.922 0.000 0.679) 2.039 3.354 ( 4.830 0.000 -0.190) 4.834 3.354 ( 4.830 0.000 0.190) 4.834 3.405 ( 0.798 0.000 -0.964) 1.251 3.405 ( 0.798 0.000 0.964) 1.251 3.502 ( -0.213 0.000 -1.606) 1.620 3.502 ( -0.213 0.000 1.606) 1.620 3.610 ( 0.526 0.000 -1.215) 1.324 3.610 ( 0.526 0.000 1.215) 1.324 3.628 ( -2.199 0.000 -4.112) 4.664 3.628 ( -2.199 0.000 4.112) 4.664 3.716 ( -0.557 0.000 -0.824) 0.994 3.716 ( -0.557 0.000 0.824) 0.994 3.791 ( -1.965 0.000 -0.107) 1.968 3.791 ( -1.965 0.000 0.107) 1.968 3.819 ( 2.015 0.000 -1.821) 2.716 3.819 ( 2.015 0.000 1.821) 2.716 3.917 ( -0.152 0.000 -1.996) 2.002 3.917 ( -0.152 0.000 1.996) 2.002 4.014 ( -3.290 0.000 -2.182) 3.948 4.014 ( -3.290 0.000 2.182) 3.948 4.043 ( -2.394 0.000 -0.754) 2.510 4.043 ( -2.394 0.000 0.754) 2.510 4.112 ( 0.235 0.000 -0.480) 0.534 4.112 ( 0.235 0.000 0.480) 0.534 4.186 ( 1.887 0.000 -3.127) 3.652 4.186 ( 1.887 0.000 3.127) 3.652 4.243 ( -0.733 0.000 -0.532) 0.906 4.243 ( -0.733 0.000 0.532) 0.906 4.280 ( -0.965 0.000 -0.933) 1.342 4.280 ( -0.965 0.000 0.933) 1.342 4.338 ( -0.381 0.000 -1.068) 1.134 4.338 ( -0.381 0.000 1.068) 1.134 4.392 ( -0.722 0.000 -1.812) 1.951 4.392 ( -0.722 0.000 1.812) 1.951 4.451 ( -3.002 0.000 -1.958) 3.584 4.451 ( -3.002 0.000 1.958) 3.584 4.587 ( 1.132 0.000 -0.496) 1.236 4.587 ( 1.132 0.000 0.496) 1.236 4.628 ( -0.102 0.000 -0.612) 0.621 4.628 ( -0.102 0.000 0.612) 0.621 4.668 ( -0.456 0.000 -2.202) 2.249 4.668 ( -0.456 0.000 2.202) 2.249 4.734 ( -0.255 0.000 -3.754) 3.763 4.734 ( -0.255 0.000 3.754) 3.763 4.784 ( 0.257 0.000 -1.516) 1.538 4.784 ( 0.257 0.000 1.516) 1.538 4.787 ( 3.656 0.000 -0.972) 3.783 4.787 ( 3.656 0.000 0.972) 3.783 4.846 ( 1.445 0.000 -1.869) 2.363 4.846 ( 1.445 0.000 1.869) 2.363 4.897 ( -0.201 0.000 -3.957) 3.962 4.897 ( -0.201 0.000 3.957) 3.962 4.934 ( -0.315 0.000 -0.028) 0.316 4.934 ( -0.315 0.000 0.028) 0.316 4.982 ( -0.654 0.000 -0.960) 1.162 4.982 ( -0.654 0.000 0.960) 1.162 5.005 ( 1.898 0.000 -1.124) 2.206 5.005 ( 1.898 0.000 1.124) 2.206 5.065 ( -0.321 0.000 -2.840) 2.858 5.065 ( -0.321 0.000 2.840) 2.858 5.112 ( 0.577 0.000 -1.505) 1.612 5.112 ( 0.577 0.000 1.505) 1.612 5.158 ( -0.426 0.000 -0.369) 0.563 5.158 ( -0.426 0.000 0.369) 0.563 5.271 ( -0.434 0.000 -2.162) 2.205 5.271 ( -0.434 0.000 2.162) 2.205 5.283 ( 0.878 0.000 -3.341) 3.455 5.283 ( 0.878 0.000 3.341) 3.455 5.354 ( -1.440 0.000 -6.431) 6.591 5.354 ( -1.440 0.000 6.431) 6.591 5.714 ( -0.059 0.000 -0.097) 0.113 5.714 ( -0.059 0.000 0.097) 0.113 6.351 ( -0.179 0.000 -0.463) 0.496 6.351 ( -0.179 0.000 0.463) 0.496 7.573 ( 0.023 0.000 -0.050) 0.055 7.573 ( 0.023 0.000 0.050) 0.055 ======================= Grid point 94 (39/42) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( 0.000 0.000 0.000) 0.000 1.401 ( 0.000 0.000 0.000) 0.000 1.482 ( 0.000 0.000 0.000) 0.000 1.482 ( 0.000 0.000 0.000) 0.000 1.848 ( 0.000 0.000 0.000) 0.000 1.848 ( 0.000 0.000 0.000) 0.000 1.933 ( 0.000 0.000 0.000) 0.000 1.933 ( 0.000 0.000 0.000) 0.000 1.983 ( 0.000 0.000 -0.000) 0.000 1.983 ( 0.000 0.000 0.000) 0.000 2.017 ( -0.000 0.000 0.000) 0.000 2.017 ( -0.000 0.000 0.000) 0.000 2.160 ( 0.000 0.000 -0.000) 0.000 2.160 ( -0.000 0.000 0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.242 ( -0.000 0.000 -0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.365 ( 0.000 0.000 0.000) 0.000 2.365 ( 0.000 0.000 0.000) 0.000 2.391 ( 0.000 0.000 -0.000) 0.000 2.391 ( 0.000 0.000 0.000) 0.000 2.520 ( 0.000 0.000 -0.000) 0.000 2.520 ( 0.000 0.000 0.000) 0.000 2.567 ( 0.000 0.000 0.000) 0.000 2.567 ( 0.000 0.000 0.000) 0.000 2.613 ( 0.000 0.000 -0.000) 0.000 2.613 ( 0.000 0.000 0.000) 0.000 2.716 ( 0.000 0.000 0.000) 0.000 2.716 ( 0.000 0.000 0.000) 0.000 2.762 ( 0.000 0.000 -0.000) 0.000 2.762 ( 0.000 0.000 0.000) 0.000 2.952 ( 0.000 0.000 0.000) 0.000 2.952 ( 0.000 0.000 0.000) 0.000 3.006 ( 0.000 0.000 -0.000) 0.000 3.006 ( 0.000 0.000 0.000) 0.000 3.086 ( 0.000 0.000 0.000) 0.000 3.086 ( 0.000 0.000 0.000) 0.000 3.109 ( -0.000 0.000 0.000) 0.000 3.109 ( -0.000 0.000 0.000) 0.000 3.287 ( 0.000 0.000 -0.000) 0.000 3.287 ( 0.000 0.000 -0.000) 0.000 3.336 ( 0.000 0.000 0.000) 0.000 3.336 ( 0.000 0.000 0.000) 0.000 3.432 ( -0.000 0.000 -0.000) 0.000 3.432 ( 0.000 0.000 -0.000) 0.000 3.435 ( 0.000 0.000 0.000) 0.000 3.435 ( 0.000 0.000 0.000) 0.000 3.462 ( -0.000 0.000 0.000) 0.000 3.462 ( -0.000 0.000 0.000) 0.000 3.591 ( 0.000 0.000 0.000) 0.000 3.591 ( 0.000 0.000 0.000) 0.000 3.625 ( -0.000 0.000 0.000) 0.000 3.625 ( 0.000 0.000 0.000) 0.000 3.730 ( 0.000 0.000 0.000) 0.000 3.730 ( 0.000 0.000 0.000) 0.000 3.762 ( 0.000 0.000 0.000) 0.000 3.762 ( 0.000 0.000 0.000) 0.000 3.840 ( 0.000 0.000 0.000) 0.000 3.840 ( 0.000 0.000 0.000) 0.000 3.904 ( 0.000 0.000 0.000) 0.000 3.904 ( 0.000 0.000 0.000) 0.000 3.984 ( 0.000 0.000 0.000) 0.000 3.984 ( 0.000 0.000 0.000) 0.000 4.018 ( -0.000 0.000 -0.000) 0.000 4.018 ( 0.000 0.000 0.000) 0.000 4.113 ( 0.000 0.000 0.000) 0.000 4.113 ( 0.000 0.000 0.000) 0.000 4.214 ( -0.000 0.000 0.000) 0.000 4.214 ( 0.000 0.000 0.000) 0.000 4.223 ( -0.000 0.000 -0.000) 0.000 4.223 ( 0.000 0.000 -0.000) 0.000 4.257 ( -0.000 0.000 0.000) 0.000 4.257 ( -0.000 0.000 0.000) 0.000 4.339 ( 0.000 0.000 0.000) 0.000 4.339 ( 0.000 0.000 0.000) 0.000 4.385 ( 0.000 0.000 0.000) 0.000 4.385 ( 0.000 0.000 0.000) 0.000 4.429 ( -0.000 0.000 -0.000) 0.000 4.429 ( 0.000 0.000 0.000) 0.000 4.605 ( 0.000 0.000 0.000) 0.000 4.605 ( 0.000 0.000 0.000) 0.000 4.624 ( 0.000 0.000 -0.000) 0.000 4.624 ( 0.000 0.000 -0.000) 0.000 4.663 ( -0.000 0.000 0.000) 0.000 4.663 ( 0.000 0.000 0.000) 0.000 4.726 ( 0.000 0.000 -0.000) 0.000 4.726 ( 0.000 0.000 0.000) 0.000 4.782 ( 0.000 0.000 0.000) 0.000 4.782 ( 0.000 0.000 0.000) 0.000 4.839 ( -0.000 0.000 0.000) 0.000 4.839 ( -0.000 0.000 0.000) 0.000 4.865 ( 0.000 0.000 -0.000) 0.000 4.865 ( 0.000 0.000 -0.000) 0.000 4.879 ( 0.000 0.000 0.000) 0.000 4.879 ( 0.000 0.000 0.000) 0.000 4.940 ( 0.000 0.000 -0.000) 0.000 4.940 ( 0.000 0.000 -0.000) 0.000 4.969 ( 0.000 0.000 -0.000) 0.000 4.969 ( 0.000 0.000 0.000) 0.000 5.039 ( -0.000 0.000 0.000) 0.000 5.039 ( -0.000 0.000 0.000) 0.000 5.051 ( 0.000 0.000 -0.000) 0.000 5.051 ( 0.000 0.000 0.000) 0.000 5.115 ( 0.000 0.000 0.000) 0.000 5.115 ( 0.000 0.000 0.000) 0.000 5.154 ( 0.000 0.000 0.000) 0.000 5.154 ( 0.000 0.000 0.000) 0.000 5.265 ( 0.000 0.000 -0.000) 0.000 5.265 ( 0.000 0.000 -0.000) 0.000 5.303 ( 0.000 0.000 0.000) 0.000 5.303 ( 0.000 0.000 0.000) 0.000 5.330 ( -0.000 0.000 -0.000) 0.000 5.330 ( 0.000 0.000 0.000) 0.000 5.714 ( -0.000 0.000 0.000) 0.000 5.714 ( 0.000 0.000 0.000) 0.000 6.349 ( 0.000 0.000 0.000) 0.000 6.349 ( 0.000 0.000 0.000) 0.000 7.574 ( 0.000 0.000 0.000) 0.000 7.574 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 100 (40/42) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 0.000 1.687 -1.049) 1.986 1.420 ( 0.000 1.687 1.049) 1.986 1.466 ( 0.000 -1.930 -0.501) 1.993 1.466 ( 0.000 -1.930 0.501) 1.993 1.911 ( 0.000 1.247 -0.153) 1.257 1.911 ( 0.000 1.247 0.153) 1.257 1.961 ( 0.000 0.790 -2.094) 2.239 1.961 ( 0.000 0.790 2.094) 2.239 1.994 ( 0.000 -0.051 -0.817) 0.818 1.994 ( 0.000 -0.051 0.817) 0.818 2.077 ( 0.000 0.245 -1.483) 1.503 2.077 ( 0.000 0.245 1.483) 1.503 2.150 ( 0.000 -0.396 -0.555) 0.681 2.150 ( 0.000 -0.396 0.555) 0.681 2.219 ( 0.000 0.299 -2.336) 2.355 2.219 ( 0.000 0.299 2.336) 2.355 2.274 ( 0.000 -0.892 -2.985) 3.116 2.274 ( 0.000 -0.892 2.985) 3.116 2.309 ( 0.000 0.563 -0.933) 1.090 2.309 ( 0.000 0.563 0.933) 1.090 2.361 ( 0.000 -0.490 -0.140) 0.510 2.361 ( 0.000 -0.490 0.140) 0.510 2.496 ( 0.000 -0.041 -1.633) 1.633 2.496 ( 0.000 -0.041 1.633) 1.633 2.587 ( 0.000 -0.459 -0.549) 0.715 2.587 ( 0.000 -0.459 0.549) 0.715 2.624 ( 0.000 -0.108 -1.174) 1.179 2.624 ( 0.000 -0.108 1.174) 1.179 2.664 ( 0.000 -3.093 -0.903) 3.222 2.664 ( 0.000 -3.093 0.903) 3.222 2.837 ( 0.000 0.680 -0.448) 0.814 2.837 ( 0.000 0.680 0.448) 0.814 2.894 ( 0.000 3.792 -0.784) 3.872 2.894 ( 0.000 3.792 0.784) 3.872 3.022 ( 0.000 1.167 -1.362) 1.794 3.022 ( 0.000 1.167 1.362) 1.794 3.069 ( 0.000 -2.743 -0.510) 2.790 3.069 ( 0.000 -2.743 0.510) 2.790 3.152 ( 0.000 -3.192 -1.983) 3.758 3.152 ( 0.000 -3.192 1.983) 3.758 3.164 ( 0.000 -1.404 -2.215) 2.622 3.164 ( 0.000 -1.404 2.215) 2.622 3.263 ( 0.000 1.589 -0.243) 1.608 3.263 ( 0.000 1.589 0.243) 1.608 3.373 ( 0.000 -0.124 -1.709) 1.713 3.373 ( 0.000 -0.124 1.709) 1.713 3.452 ( 0.000 3.638 -4.477) 5.769 3.452 ( 0.000 3.638 4.477) 5.769 3.501 ( 0.000 0.501 -3.329) 3.367 3.501 ( 0.000 0.501 3.329) 3.367 3.612 ( 0.000 0.653 -0.114) 0.663 3.612 ( 0.000 0.653 0.114) 0.663 3.660 ( 0.000 2.192 -1.784) 2.826 3.660 ( 0.000 2.192 1.784) 2.826 3.715 ( 0.000 -2.891 -1.461) 3.239 3.715 ( 0.000 -2.891 1.461) 3.239 3.807 ( 0.000 0.388 -0.752) 0.846 3.807 ( 0.000 0.388 0.752) 0.846 3.813 ( 0.000 0.419 -3.474) 3.499 3.813 ( 0.000 0.419 3.474) 3.499 3.942 ( 0.000 3.381 -0.914) 3.503 3.942 ( 0.000 3.381 0.914) 3.503 4.026 ( 0.000 -4.236 -1.893) 4.640 4.026 ( 0.000 -4.236 1.893) 4.640 4.051 ( 0.000 -1.497 -0.007) 1.497 4.051 ( 0.000 -1.497 0.007) 1.497 4.090 ( 0.000 -0.004 -1.580) 1.580 4.090 ( 0.000 -0.004 1.580) 1.580 4.133 ( 0.000 -0.947 -0.548) 1.094 4.133 ( 0.000 -0.947 0.548) 1.094 4.229 ( 0.000 -1.555 -0.981) 1.839 4.229 ( 0.000 -1.555 0.981) 1.839 4.315 ( 0.000 2.346 -0.866) 2.501 4.315 ( 0.000 2.346 0.866) 2.501 4.373 ( 0.000 1.187 -1.143) 1.648 4.373 ( 0.000 1.187 1.143) 1.648 4.423 ( 0.000 1.596 -0.393) 1.644 4.423 ( 0.000 1.596 0.393) 1.644 4.491 ( 0.000 -0.515 -0.089) 0.523 4.491 ( 0.000 -0.515 0.089) 0.523 4.527 ( 0.000 -3.155 -0.003) 3.155 4.527 ( 0.000 -3.155 0.003) 3.155 4.642 ( 0.000 0.776 -1.040) 1.298 4.642 ( 0.000 0.776 1.040) 1.298 4.666 ( 0.000 1.640 -1.576) 2.275 4.666 ( 0.000 1.640 1.576) 2.275 4.731 ( 0.000 -3.738 -1.944) 4.213 4.731 ( 0.000 -3.738 1.944) 4.213 4.750 ( 0.000 2.086 -0.486) 2.142 4.750 ( 0.000 2.086 0.486) 2.142 4.778 ( 0.000 -0.766 -0.046) 0.768 4.778 ( 0.000 -0.766 0.046) 0.768 4.846 ( 0.000 -0.621 -0.825) 1.033 4.846 ( 0.000 -0.621 0.825) 1.033 4.855 ( 0.000 -0.630 -1.325) 1.467 4.855 ( 0.000 -0.630 1.325) 1.467 4.943 ( 0.000 3.207 -0.027) 3.207 4.943 ( 0.000 3.207 0.027) 3.207 5.009 ( 0.000 0.454 -1.384) 1.457 5.009 ( 0.000 0.454 1.384) 1.457 5.030 ( 0.000 -1.973 -4.749) 5.142 5.030 ( 0.000 -1.973 4.749) 5.142 5.060 ( 0.000 2.050 -1.988) 2.855 5.060 ( 0.000 2.050 1.988) 2.855 5.114 ( 0.000 1.430 -0.054) 1.431 5.114 ( 0.000 1.430 0.054) 1.431 5.148 ( 0.000 -1.355 -0.574) 1.472 5.148 ( 0.000 -1.355 0.574) 1.472 5.234 ( 0.000 -1.644 -1.954) 2.553 5.234 ( 0.000 -1.644 1.954) 2.553 5.310 ( 0.000 0.986 -4.305) 4.416 5.310 ( 0.000 0.986 4.305) 4.416 5.365 ( 0.000 -0.191 -4.786) 4.790 5.365 ( 0.000 -0.191 4.786) 4.790 5.713 ( 0.000 -0.101 -0.078) 0.127 5.713 ( 0.000 -0.101 0.078) 0.127 6.351 ( 0.000 -0.113 -0.329) 0.348 6.351 ( 0.000 -0.113 0.329) 0.348 7.574 ( 0.000 0.026 -0.036) 0.044 7.574 ( 0.000 0.026 0.036) 0.044 ======================= Grid point 102 (41/42) ======================= q-point: ( 0.25 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( -0.070 1.573 0.000) 1.575 1.421 ( -0.078 1.660 0.000) 1.661 1.463 ( -0.117 -1.758 0.000) 1.762 1.467 ( -0.121 -1.800 -0.000) 1.804 1.888 ( -1.989 1.716 0.000) 2.628 1.899 ( -1.893 2.483 0.000) 3.123 1.924 ( -1.822 -1.409 0.000) 2.303 1.950 ( -2.426 -1.683 0.000) 2.952 1.973 ( 0.267 0.773 -0.000) 0.818 1.996 ( -1.599 -1.331 0.000) 2.081 2.054 ( 0.328 3.677 0.000) 3.692 2.075 ( -1.481 2.062 0.000) 2.539 2.144 ( -0.990 -1.462 -0.000) 1.766 2.146 ( -0.851 -0.758 0.000) 1.140 2.216 ( -0.311 -1.236 0.000) 1.274 2.218 ( 0.091 -0.356 -0.000) 0.368 2.261 ( -0.245 0.323 0.000) 0.405 2.274 ( -0.378 -0.324 0.000) 0.498 2.326 ( 2.220 -0.723 0.000) 2.335 2.334 ( 1.256 -1.053 0.000) 1.639 2.380 ( 2.631 1.434 0.000) 2.996 2.394 ( 2.161 0.356 0.000) 2.190 2.499 ( 0.900 -1.123 0.000) 1.439 2.504 ( -0.129 -1.526 0.000) 1.531 2.582 ( -0.303 1.287 0.000) 1.323 2.584 ( -3.088 0.684 0.000) 3.163 2.615 ( 1.267 0.786 0.000) 1.491 2.619 ( 0.494 0.923 -0.000) 1.047 2.665 ( -0.454 -4.235 0.000) 4.260 2.670 ( 0.417 -3.736 0.000) 3.759 2.812 ( -1.511 3.176 0.000) 3.517 2.823 ( -0.649 2.924 0.000) 2.995 2.915 ( 0.358 -0.722 -0.000) 0.806 2.917 ( 1.789 -0.369 0.000) 1.827 3.016 ( -0.582 0.937 0.000) 1.103 3.020 ( -0.488 0.660 0.000) 0.821 3.087 ( 0.540 -0.276 0.000) 0.606 3.093 ( 1.445 -1.076 0.000) 1.802 3.110 ( 0.680 -0.525 0.000) 0.859 3.123 ( 0.660 -0.681 0.000) 0.948 3.236 ( 3.909 -1.477 0.000) 4.179 3.243 ( 5.120 -2.894 0.000) 5.881 3.267 ( 1.148 0.834 0.000) 1.418 3.293 ( 1.401 -1.124 0.000) 1.796 3.385 ( 0.126 2.361 0.000) 2.364 3.392 ( 1.928 -0.588 -0.000) 2.015 3.394 ( -2.608 1.332 0.000) 2.929 3.459 ( -0.443 0.502 0.000) 0.669 3.481 ( -2.728 -0.381 0.000) 2.754 3.515 ( 1.090 -0.570 0.000) 1.230 3.609 ( -0.141 0.664 0.000) 0.679 3.622 ( 0.308 -0.155 0.000) 0.345 3.660 ( 1.420 5.108 0.000) 5.302 3.680 ( 0.751 2.131 -0.000) 2.260 3.709 ( -0.539 1.114 -0.000) 1.238 3.733 ( 0.655 0.833 0.000) 1.060 3.759 ( -0.410 -1.862 0.000) 1.907 3.818 ( 1.592 3.423 0.000) 3.775 3.819 ( 1.250 -3.180 0.000) 3.417 3.875 ( 1.429 2.750 0.000) 3.099 3.900 ( -0.574 -1.601 0.000) 1.701 3.936 ( -3.506 2.113 0.000) 4.093 3.969 ( -3.054 -4.149 0.000) 5.152 3.984 ( -3.739 2.900 0.000) 4.732 4.006 ( -2.927 -3.572 0.000) 4.618 4.065 ( -0.407 -0.209 0.000) 0.457 4.093 ( -1.184 -0.445 0.000) 1.265 4.110 ( 0.452 -5.023 -0.000) 5.043 4.143 ( 1.330 0.612 0.000) 1.464 4.154 ( 3.180 -1.192 0.000) 3.396 4.226 ( 0.105 -0.413 0.000) 0.427 4.237 ( 0.118 -1.329 0.000) 1.334 4.289 ( -0.888 3.151 0.000) 3.274 4.329 ( -1.313 0.102 0.000) 1.317 4.363 ( -1.717 1.601 -0.000) 2.348 4.366 ( -1.024 2.168 0.000) 2.398 4.384 ( -2.753 -0.504 0.000) 2.799 4.388 ( -3.245 -0.375 0.000) 3.266 4.443 ( -2.574 0.128 0.000) 2.577 4.455 ( -2.495 -0.683 -0.000) 2.587 4.534 ( 3.639 -0.585 0.000) 3.686 4.580 ( 1.956 -5.280 0.000) 5.631 4.628 ( -0.973 0.300 0.000) 1.018 4.632 ( -1.085 0.042 0.000) 1.086 4.684 ( 1.412 2.299 -0.000) 2.697 4.688 ( 1.242 3.205 0.000) 3.437 4.733 ( -0.194 -2.415 0.000) 2.423 4.745 ( -1.040 0.550 -0.000) 1.176 4.761 ( 1.217 -2.377 -0.000) 2.670 4.775 ( 1.256 2.901 0.000) 3.161 4.786 ( 2.349 1.534 0.000) 2.805 4.788 ( 1.715 -0.349 -0.000) 1.750 4.832 ( 0.591 -0.885 0.000) 1.064 4.854 ( 1.174 -1.680 0.000) 2.050 4.876 ( 1.238 -3.682 0.000) 3.884 4.888 ( 1.902 -0.379 -0.000) 1.939 4.920 ( -0.731 1.855 0.000) 1.994 4.947 ( -1.402 2.243 0.000) 2.646 4.976 ( -2.004 -2.687 0.000) 3.352 4.991 ( -2.613 -0.339 0.000) 2.635 5.040 ( 0.835 2.530 0.000) 2.664 5.041 ( 1.228 2.442 0.000) 2.733 5.065 ( 1.789 1.832 0.000) 2.561 5.099 ( 2.036 0.186 0.000) 2.044 5.113 ( 0.206 0.642 0.000) 0.674 5.122 ( 0.472 1.197 0.000) 1.287 5.145 ( -0.317 -1.169 0.000) 1.212 5.146 ( -0.035 -0.785 0.000) 0.786 5.242 ( 0.713 -1.121 0.000) 1.328 5.248 ( 1.615 -1.389 -0.000) 2.131 5.299 ( -1.120 0.750 0.000) 1.348 5.304 ( -0.237 0.502 -0.000) 0.555 5.347 ( -1.851 -0.158 0.000) 1.858 5.352 ( -1.515 -0.431 -0.000) 1.576 5.713 ( -0.052 -0.096 -0.050) 0.120 5.713 ( -0.052 -0.096 0.050) 0.120 6.349 ( -0.164 -0.096 -0.000) 0.190 6.349 ( -0.164 -0.108 0.000) 0.196 7.574 ( 0.018 0.022 -0.025) 0.038 7.574 ( 0.018 0.023 0.025) 0.038 ======================= Grid point 104 (42/42) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( -0.102 1.563 0.000) 1.567 1.419 ( 0.102 1.563 0.000) 1.567 1.463 ( -0.192 -1.631 0.000) 1.642 1.463 ( 0.192 -1.631 0.000) 1.642 1.870 ( -0.473 2.067 0.000) 2.121 1.870 ( 0.473 2.067 0.000) 2.121 1.913 ( -0.972 -1.956 0.000) 2.184 1.913 ( 0.972 -1.956 0.000) 2.184 1.983 ( -0.477 0.214 -0.000) 0.523 1.983 ( 0.477 0.214 0.000) 0.523 2.059 ( -0.352 3.027 0.000) 3.047 2.059 ( 0.352 3.027 0.000) 3.047 2.129 ( -0.158 -1.705 0.000) 1.712 2.129 ( 0.158 -1.705 0.000) 1.712 2.217 ( -0.292 -1.931 0.000) 1.953 2.217 ( 0.292 -1.931 0.000) 1.953 2.266 ( -0.499 1.051 0.000) 1.163 2.266 ( 0.499 1.051 0.000) 1.163 2.352 ( -0.063 -0.807 0.000) 0.809 2.352 ( 0.063 -0.807 0.000) 0.809 2.411 ( -0.438 1.432 -0.000) 1.497 2.411 ( 0.438 1.432 0.000) 1.497 2.506 ( -0.697 -0.795 0.000) 1.057 2.506 ( 0.697 -0.795 0.000) 1.057 2.562 ( -1.180 -0.771 0.000) 1.410 2.562 ( 1.180 -0.771 0.000) 1.410 2.626 ( -0.181 1.233 0.000) 1.246 2.626 ( 0.181 1.233 0.000) 1.246 2.667 ( -0.543 -2.797 0.000) 2.849 2.667 ( 0.543 -2.797 0.000) 2.849 2.810 ( -0.758 3.394 0.000) 3.478 2.810 ( 0.758 3.394 0.000) 3.478 2.921 ( -0.643 -2.657 0.000) 2.733 2.921 ( 0.643 -2.657 0.000) 2.733 3.011 ( -0.258 0.219 -0.000) 0.339 3.011 ( 0.258 0.219 0.000) 0.339 3.092 ( -0.334 -0.104 0.000) 0.350 3.092 ( 0.334 -0.104 0.000) 0.350 3.143 ( -1.013 2.879 0.000) 3.052 3.143 ( 1.013 2.879 0.000) 3.052 3.284 ( -0.575 -0.246 0.000) 0.625 3.284 ( 0.575 -0.246 -0.000) 0.625 3.298 ( -0.210 -1.814 0.000) 1.826 3.298 ( 0.210 -1.814 0.000) 1.826 3.375 ( -4.537 -3.454 0.000) 5.702 3.375 ( 4.537 -3.454 -0.000) 5.702 3.412 ( -0.361 -0.795 0.000) 0.873 3.412 ( 0.361 -0.795 0.000) 0.873 3.509 ( -2.267 2.258 0.000) 3.199 3.509 ( 2.267 2.258 0.000) 3.199 3.613 ( -0.941 -0.443 0.000) 1.040 3.613 ( 0.941 -0.443 0.000) 1.040 3.667 ( -0.718 4.995 0.000) 5.046 3.667 ( 0.718 4.995 0.000) 5.046 3.731 ( -1.702 0.698 0.000) 1.840 3.731 ( 1.702 0.698 0.000) 1.840 3.811 ( -3.973 -4.317 0.000) 5.867 3.811 ( 3.973 -4.317 0.000) 5.867 3.857 ( -1.475 5.246 -0.000) 5.449 3.857 ( 1.475 5.246 -0.000) 5.449 3.890 ( -0.028 2.218 0.000) 2.219 3.890 ( 0.028 2.218 0.000) 2.219 3.933 ( -0.707 -1.688 0.000) 1.830 3.933 ( 0.707 -1.688 0.000) 1.830 4.043 ( -5.781 -4.245 0.000) 7.172 4.043 ( 5.781 -4.245 0.000) 7.172 4.069 ( -0.763 -0.901 0.000) 1.181 4.069 ( 0.763 -0.901 0.000) 1.181 4.190 ( -1.590 0.124 0.000) 1.595 4.190 ( 1.590 0.124 0.000) 1.595 4.227 ( -1.011 -0.134 0.000) 1.020 4.227 ( 1.011 -0.134 0.000) 1.020 4.284 ( -0.950 1.454 0.000) 1.737 4.284 ( 0.950 1.454 -0.000) 1.737 4.340 ( -0.231 -1.401 -0.000) 1.420 4.340 ( 0.231 -1.401 0.000) 1.420 4.366 ( -0.105 0.716 -0.000) 0.724 4.366 ( 0.105 0.716 0.000) 0.724 4.433 ( -0.522 0.020 0.000) 0.523 4.433 ( 0.522 0.020 0.000) 0.523 4.589 ( -1.774 -2.868 0.000) 3.372 4.589 ( 1.774 -2.868 -0.000) 3.372 4.615 ( -0.083 -0.131 -0.000) 0.155 4.615 ( 0.083 -0.131 0.000) 0.155 4.706 ( -0.047 3.900 0.000) 3.900 4.706 ( 0.047 3.900 0.000) 3.900 4.720 ( -0.384 -2.284 0.000) 2.316 4.720 ( 0.384 -2.284 -0.000) 2.316 4.773 ( -0.731 3.684 0.000) 3.755 4.773 ( 0.731 3.684 0.000) 3.755 4.817 ( -0.097 0.126 0.000) 0.159 4.817 ( 0.097 0.126 0.000) 0.159 4.872 ( -0.490 -1.320 0.000) 1.408 4.872 ( 0.490 -1.320 0.000) 1.408 4.886 ( -2.044 -3.777 0.000) 4.295 4.886 ( 2.044 -3.777 0.000) 4.295 4.926 ( -0.338 -0.001 0.000) 0.338 4.926 ( 0.338 -0.001 0.000) 0.338 4.950 ( -0.479 -0.892 0.000) 1.013 4.950 ( 0.479 -0.892 0.000) 1.013 5.052 ( -0.181 3.935 0.000) 3.939 5.052 ( 0.181 3.935 0.000) 3.939 5.101 ( -1.595 -0.040 0.000) 1.596 5.101 ( 1.595 -0.040 0.000) 1.596 5.124 ( -0.505 1.733 0.000) 1.805 5.124 ( 0.505 1.733 -0.000) 1.805 5.145 ( -0.299 -0.732 0.000) 0.790 5.145 ( 0.299 -0.732 0.000) 0.790 5.257 ( -0.989 -0.669 -0.000) 1.194 5.257 ( 0.989 -0.669 0.000) 1.194 5.306 ( -2.314 0.107 0.000) 2.317 5.306 ( 2.314 0.107 0.000) 2.317 5.319 ( -1.842 -0.666 -0.000) 1.958 5.319 ( 1.842 -0.666 -0.000) 1.958 5.712 ( -0.003 -0.091 0.000) 0.091 5.712 ( 0.003 -0.091 0.000) 0.091 6.347 ( -0.009 -0.091 0.000) 0.091 6.347 ( 0.009 -0.091 0.000) 0.091 7.574 ( -0.003 0.019 0.000) 0.020 7.574 ( 0.003 0.019 0.000) 0.020 =================== 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 3/17280 10.0 182.334 106.751 210.165 0.000 0.000 0.000 3/17280 20.0 38.260 26.017 63.688 0.000 0.000 0.000 3/17280 30.0 15.229 11.242 29.144 0.000 0.000 0.000 3/17280 40.0 8.471 6.532 17.128 0.000 0.000 0.000 3/17280 50.0 5.671 4.486 11.780 0.000 0.000 0.000 3/17280 60.0 4.233 3.404 8.930 0.000 0.000 0.000 3/17280 70.0 3.380 2.748 7.201 0.000 0.000 0.000 3/17280 80.0 2.820 2.311 6.049 0.000 0.000 0.000 3/17280 90.0 2.426 1.999 5.228 0.000 0.000 0.000 3/17280 100.0 2.132 1.765 4.612 0.000 0.000 0.000 3/17280 110.0 1.905 1.582 4.132 0.000 0.000 0.000 3/17280 120.0 1.724 1.435 3.746 0.000 0.000 0.000 3/17280 130.0 1.575 1.314 3.429 0.000 0.000 0.000 3/17280 140.0 1.451 1.213 3.164 0.000 0.000 0.000 3/17280 150.0 1.346 1.126 2.938 0.000 0.000 0.000 3/17280 160.0 1.256 1.052 2.743 0.000 0.000 0.000 3/17280 170.0 1.177 0.987 2.573 0.000 0.000 0.000 3/17280 180.0 1.108 0.930 2.424 0.000 0.000 0.000 3/17280 190.0 1.046 0.879 2.291 0.000 0.000 0.000 3/17280 200.0 0.992 0.834 2.172 0.000 0.000 0.000 3/17280 210.0 0.943 0.793 2.066 0.000 0.000 0.000 3/17280 220.0 0.898 0.756 1.969 0.000 0.000 0.000 3/17280 230.0 0.858 0.722 1.881 0.000 0.000 0.000 3/17280 240.0 0.821 0.692 1.801 0.000 0.000 0.000 3/17280 250.0 0.788 0.663 1.728 0.000 0.000 0.000 3/17280 260.0 0.757 0.638 1.660 0.000 0.000 0.000 3/17280 270.0 0.728 0.614 1.598 0.000 0.000 0.000 3/17280 280.0 0.701 0.591 1.540 0.000 0.000 0.000 3/17280 290.0 0.677 0.571 1.486 0.000 0.000 0.000 3/17280 300.0 0.654 0.552 1.436 0.000 0.000 0.000 3/17280 310.0 0.632 0.534 1.389 0.000 0.000 0.000 3/17280 320.0 0.612 0.517 1.345 0.000 0.000 0.000 3/17280 330.0 0.594 0.501 1.304 0.000 0.000 0.000 3/17280 340.0 0.576 0.486 1.266 0.000 0.000 0.000 3/17280 350.0 0.559 0.472 1.229 0.000 0.000 0.000 3/17280 360.0 0.544 0.459 1.195 0.000 0.000 0.000 3/17280 370.0 0.529 0.447 1.162 0.000 0.000 0.000 3/17280 380.0 0.515 0.435 1.131 0.000 0.000 0.000 3/17280 390.0 0.501 0.424 1.102 0.000 0.000 0.000 3/17280 400.0 0.489 0.413 1.075 0.000 0.000 0.000 3/17280 410.0 0.477 0.403 1.048 0.000 0.000 0.000 3/17280 420.0 0.465 0.393 1.023 0.000 0.000 0.000 3/17280 430.0 0.454 0.384 0.999 0.000 0.000 0.000 3/17280 440.0 0.444 0.375 0.977 0.000 0.000 0.000 3/17280 450.0 0.434 0.367 0.955 0.000 0.000 0.000 3/17280 460.0 0.425 0.359 0.934 0.000 0.000 0.000 3/17280 470.0 0.416 0.351 0.914 0.000 0.000 0.000 3/17280 480.0 0.407 0.344 0.895 0.000 0.000 0.000 3/17280 490.0 0.399 0.337 0.877 0.000 0.000 0.000 3/17280 500.0 0.391 0.330 0.859 0.000 0.000 0.000 3/17280 510.0 0.383 0.324 0.842 0.000 0.000 0.000 3/17280 520.0 0.375 0.317 0.826 0.000 0.000 0.000 3/17280 530.0 0.368 0.311 0.810 0.000 0.000 0.000 3/17280 540.0 0.362 0.306 0.795 0.000 0.000 0.000 3/17280 550.0 0.355 0.300 0.781 0.000 0.000 0.000 3/17280 560.0 0.349 0.295 0.767 0.000 0.000 0.000 3/17280 570.0 0.342 0.290 0.754 0.000 0.000 0.000 3/17280 580.0 0.337 0.285 0.741 0.000 0.000 0.000 3/17280 590.0 0.331 0.280 0.728 0.000 0.000 0.000 3/17280 600.0 0.325 0.275 0.716 0.000 0.000 0.000 3/17280 610.0 0.320 0.271 0.704 0.000 0.000 0.000 3/17280 620.0 0.315 0.266 0.693 0.000 0.000 0.000 3/17280 630.0 0.310 0.262 0.682 0.000 0.000 0.000 3/17280 640.0 0.305 0.258 0.671 0.000 0.000 0.000 3/17280 650.0 0.300 0.254 0.661 0.000 0.000 0.000 3/17280 660.0 0.296 0.250 0.651 0.000 0.000 0.000 3/17280 670.0 0.291 0.246 0.641 0.000 0.000 0.000 3/17280 680.0 0.287 0.243 0.632 0.000 0.000 0.000 3/17280 690.0 0.283 0.239 0.622 0.000 0.000 0.000 3/17280 700.0 0.279 0.236 0.614 0.000 0.000 0.000 3/17280 710.0 0.275 0.232 0.605 0.000 0.000 0.000 3/17280 720.0 0.271 0.229 0.597 0.000 0.000 0.000 3/17280 730.0 0.267 0.226 0.588 0.000 0.000 0.000 3/17280 740.0 0.264 0.223 0.580 0.000 0.000 0.000 3/17280 750.0 0.260 0.220 0.573 0.000 0.000 0.000 3/17280 760.0 0.257 0.217 0.565 0.000 0.000 0.000 3/17280 770.0 0.253 0.214 0.558 0.000 0.000 0.000 3/17280 780.0 0.250 0.212 0.551 0.000 0.000 0.000 3/17280 790.0 0.247 0.209 0.544 0.000 0.000 0.000 3/17280 800.0 0.244 0.206 0.537 0.000 0.000 0.000 3/17280 810.0 0.241 0.204 0.530 0.000 0.000 0.000 3/17280 820.0 0.238 0.201 0.524 0.000 0.000 0.000 3/17280 830.0 0.235 0.199 0.518 0.000 0.000 0.000 3/17280 840.0 0.232 0.197 0.511 0.000 0.000 0.000 3/17280 850.0 0.230 0.194 0.505 0.000 0.000 0.000 3/17280 860.0 0.227 0.192 0.499 0.000 0.000 0.000 3/17280 870.0 0.224 0.190 0.494 0.000 0.000 0.000 3/17280 880.0 0.222 0.188 0.488 0.000 0.000 0.000 3/17280 890.0 0.219 0.186 0.483 0.000 0.000 0.000 3/17280 900.0 0.217 0.183 0.477 0.000 0.000 0.000 3/17280 910.0 0.214 0.181 0.472 0.000 0.000 0.000 3/17280 920.0 0.212 0.179 0.467 0.000 0.000 0.000 3/17280 930.0 0.210 0.178 0.462 0.000 0.000 0.000 3/17280 940.0 0.208 0.176 0.457 0.000 0.000 0.000 3/17280 950.0 0.205 0.174 0.452 0.000 0.000 0.000 3/17280 960.0 0.203 0.172 0.447 0.000 0.000 0.000 3/17280 970.0 0.201 0.170 0.443 0.000 0.000 0.000 3/17280 980.0 0.199 0.168 0.438 0.000 0.000 0.000 3/17280 990.0 0.197 0.167 0.434 0.000 0.000 0.000 3/17280 1000.0 0.195 0.165 0.430 0.000 0.000 0.000 3/17280 Thermal conductivity related properties were written into "kappa-m4312.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:07:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|