----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:10:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.702636560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.088780870000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.482654730000000 Atomic positions (fractional): *1 O 0.12127830260937 0.75000000000000 0.05490494753430 15.999 2 O 0.62127830260937 0.75000000000000 0.44509505246570 15.999 3 O 0.87872169739063 0.25000000000000 0.94509505246570 15.999 4 O 0.37872169739063 0.25000000000000 0.55490494753430 15.999 *5 As 0.28411266496674 0.75000000000000 0.63663192077479 74.922 6 As 0.78411266496674 0.75000000000000 0.86336807922521 74.922 7 As 0.71588733503326 0.25000000000000 0.36336807922521 74.922 8 As 0.21588733503326 0.25000000000000 0.13663192077479 74.922 *9 As 0.73369126012047 0.94525941257078 0.11420382268076 74.922 10 As 0.23369126012047 0.94525941257078 0.38579617731924 74.922 11 As 0.26630873987953 0.44525941257078 0.88579617731924 74.922 12 As 0.76630873987953 0.05474058742922 0.61420382268076 74.922 13 As 0.26630873987953 0.05474058742922 0.88579617731924 74.922 14 As 0.76630873987953 0.44525941257078 0.61420382268076 74.922 15 As 0.73369126012047 0.55474058742922 0.11420382268076 74.922 16 As 0.23369126012047 0.55474058742922 0.38579617731924 74.922 *17 Nb 0.66032559517985 0.25000000000000 0.54368577566212 92.906 18 Nb 0.33967440482015 0.75000000000000 0.45631422433788 92.906 19 Nb 0.16032559517985 0.25000000000000 0.95631422433788 92.906 20 Nb 0.83967440482015 0.75000000000000 0.04368577566212 92.906 *21 Ba 0.24141563156900 0.54498832499817 0.13303742173012 137.327 22 Ba 0.25858436843100 0.04498832499817 0.63303742173012 137.327 23 Ba 0.24141563156900 0.95501167500183 0.13303742173012 137.327 24 Ba 0.74141563156900 0.54498832499817 0.36696257826988 137.327 25 Ba 0.75858436843100 0.45501167500182 0.86696257826988 137.327 26 Ba 0.74141563156900 0.95501167500183 0.36696257826988 137.327 27 Ba 0.75858436843100 0.04498832499817 0.86696257826988 137.327 28 Ba 0.25858436843100 0.45501167500182 0.63303742173012 137.327 *29 Ba 0.28349732141398 0.75000000000000 0.87520875281501 137.327 30 Ba 0.78349732141398 0.75000000000000 0.62479124718499 137.327 31 Ba 0.71650267858602 0.25000000000000 0.12479124718499 137.327 32 Ba 0.21650267858602 0.25000000000000 0.37520875281501 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.702636560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.088780870000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.482654730000000 Atomic positions (fractional): *1 O 0.12127830260937 0.75000000000000 0.05490494753430 15.999 > 1 2 O 0.62127830260937 0.75000000000000 0.44509505246570 15.999 > 2 3 O 0.87872169739063 0.25000000000000 0.94509505246570 15.999 > 3 4 O 0.37872169739063 0.25000000000000 0.55490494753430 15.999 > 4 *5 As 0.28411266496674 0.75000000000000 0.63663192077479 74.922 > 5 6 As 0.78411266496674 0.75000000000000 0.86336807922521 74.922 > 6 7 As 0.71588733503326 0.25000000000000 0.36336807922521 74.922 > 7 8 As 0.21588733503326 0.25000000000000 0.13663192077479 74.922 > 8 *9 As 0.73369126012047 0.94525941257078 0.11420382268076 74.922 > 9 10 As 0.23369126012047 0.94525941257078 0.38579617731924 74.922 > 10 11 As 0.26630873987953 0.44525941257078 0.88579617731924 74.922 > 11 12 As 0.76630873987953 0.05474058742922 0.61420382268076 74.922 > 12 13 As 0.26630873987953 0.05474058742922 0.88579617731924 74.922 > 13 14 As 0.76630873987953 0.44525941257078 0.61420382268076 74.922 > 14 15 As 0.73369126012047 0.55474058742922 0.11420382268076 74.922 > 15 16 As 0.23369126012047 0.55474058742922 0.38579617731924 74.922 > 16 *17 Nb 0.66032559517985 0.25000000000000 0.54368577566212 92.906 > 17 18 Nb 0.33967440482015 0.75000000000000 0.45631422433788 92.906 > 18 19 Nb 0.16032559517985 0.25000000000000 0.95631422433788 92.906 > 19 20 Nb 0.83967440482015 0.75000000000000 0.04368577566212 92.906 > 20 *21 Ba 0.24141563156900 0.54498832499817 0.13303742173012 137.327 > 21 22 Ba 0.25858436843100 0.04498832499817 0.63303742173012 137.327 > 22 23 Ba 0.24141563156900 0.95501167500183 0.13303742173012 137.327 > 23 24 Ba 0.74141563156900 0.54498832499817 0.36696257826988 137.327 > 24 25 Ba 0.75858436843100 0.45501167500182 0.86696257826988 137.327 > 25 26 Ba 0.74141563156900 0.95501167500183 0.36696257826988 137.327 > 26 27 Ba 0.75858436843100 0.04498832499817 0.86696257826988 137.327 > 27 28 Ba 0.25858436843100 0.45501167500182 0.63303742173012 137.327 > 28 *29 Ba 0.28349732141398 0.75000000000000 0.87520875281501 137.327 > 29 30 Ba 0.78349732141398 0.75000000000000 0.62479124718499 137.327 > 30 31 Ba 0.71650267858602 0.25000000000000 0.12479124718499 137.327 > 31 32 Ba 0.21650267858602 0.25000000000000 0.37520875281501 137.327 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.405273120000000 0.000000000000000 0.000000000000000 b 0.000000000000000 22.177561740000002 0.000000000000000 c 0.000000000000000 0.000000000000000 13.482654730000000 Atomic positions (fractional): *1 O 0.06063915130468 0.37500000000000 0.05490494753430 15.999 > 1 2 O 0.56063915130468 0.37500000000000 0.05490494753430 15.999 > 1 3 O 0.06063915130468 0.87500000000000 0.05490494753430 15.999 > 1 4 O 0.56063915130468 0.87500000000000 0.05490494753430 15.999 > 1 5 O 0.31063915130468 0.37500000000000 0.44509505246570 15.999 > 2 6 O 0.81063915130468 0.37500000000000 0.44509505246570 15.999 > 2 7 O 0.31063915130468 0.87500000000000 0.44509505246570 15.999 > 2 8 O 0.81063915130468 0.87500000000000 0.44509505246570 15.999 > 2 9 O 0.43936084869532 0.12500000000000 0.94509505246570 15.999 > 3 10 O 0.93936084869532 0.12500000000000 0.94509505246570 15.999 > 3 11 O 0.43936084869532 0.62500000000000 0.94509505246570 15.999 > 3 12 O 0.93936084869532 0.62500000000000 0.94509505246570 15.999 > 3 13 O 0.18936084869532 0.12500000000000 0.55490494753430 15.999 > 4 14 O 0.68936084869532 0.12500000000000 0.55490494753430 15.999 > 4 15 O 0.18936084869532 0.62500000000000 0.55490494753430 15.999 > 4 16 O 0.68936084869532 0.62500000000000 0.55490494753430 15.999 > 4 *17 As 0.14205633248337 0.37500000000000 0.63663192077479 74.922 > 5 18 As 0.64205633248337 0.37500000000000 0.63663192077479 74.922 > 5 19 As 0.14205633248337 0.87500000000000 0.63663192077479 74.922 > 5 20 As 0.64205633248337 0.87500000000000 0.63663192077479 74.922 > 5 21 As 0.39205633248337 0.37500000000000 0.86336807922521 74.922 > 6 22 As 0.89205633248337 0.37500000000000 0.86336807922521 74.922 > 6 23 As 0.39205633248337 0.87500000000000 0.86336807922521 74.922 > 6 24 As 0.89205633248337 0.87500000000000 0.86336807922521 74.922 > 6 25 As 0.35794366751663 0.12500000000000 0.36336807922521 74.922 > 7 26 As 0.85794366751663 0.12500000000000 0.36336807922521 74.922 > 7 27 As 0.35794366751663 0.62500000000000 0.36336807922521 74.922 > 7 28 As 0.85794366751663 0.62500000000000 0.36336807922521 74.922 > 7 29 As 0.10794366751663 0.12500000000000 0.13663192077479 74.922 > 8 30 As 0.60794366751663 0.12500000000000 0.13663192077479 74.922 > 8 31 As 0.10794366751663 0.62500000000000 0.13663192077479 74.922 > 8 32 As 0.60794366751663 0.62500000000000 0.13663192077479 74.922 > 8 *33 As 0.36684563006024 0.47262970628539 0.11420382268076 74.922 > 9 34 As 0.86684563006023 0.47262970628539 0.11420382268076 74.922 > 9 35 As 0.36684563006024 0.97262970628539 0.11420382268076 74.922 > 9 36 As 0.86684563006023 0.97262970628539 0.11420382268076 74.922 > 9 37 As 0.11684563006024 0.47262970628539 0.38579617731924 74.922 > 10 38 As 0.61684563006023 0.47262970628539 0.38579617731924 74.922 > 10 39 As 0.11684563006024 0.97262970628539 0.38579617731924 74.922 > 10 40 As 0.61684563006023 0.97262970628539 0.38579617731924 74.922 > 10 41 As 0.13315436993977 0.22262970628539 0.88579617731924 74.922 > 11 42 As 0.63315436993977 0.22262970628539 0.88579617731924 74.922 > 11 43 As 0.13315436993977 0.72262970628539 0.88579617731924 74.922 > 11 44 As 0.63315436993977 0.72262970628539 0.88579617731924 74.922 > 11 45 As 0.38315436993976 0.02737029371461 0.61420382268076 74.922 > 12 46 As 0.88315436993977 0.02737029371461 0.61420382268076 74.922 > 12 47 As 0.38315436993976 0.52737029371461 0.61420382268076 74.922 > 12 48 As 0.88315436993977 0.52737029371461 0.61420382268076 74.922 > 12 49 As 0.13315436993977 0.02737029371461 0.88579617731924 74.922 > 13 50 As 0.63315436993977 0.02737029371461 0.88579617731924 74.922 > 13 51 As 0.13315436993977 0.52737029371461 0.88579617731924 74.922 > 13 52 As 0.63315436993977 0.52737029371461 0.88579617731924 74.922 > 13 53 As 0.38315436993976 0.22262970628539 0.61420382268076 74.922 > 14 54 As 0.88315436993977 0.22262970628539 0.61420382268076 74.922 > 14 55 As 0.38315436993976 0.72262970628539 0.61420382268076 74.922 > 14 56 As 0.88315436993977 0.72262970628539 0.61420382268076 74.922 > 14 57 As 0.36684563006024 0.27737029371461 0.11420382268076 74.922 > 15 58 As 0.86684563006023 0.27737029371461 0.11420382268076 74.922 > 15 59 As 0.36684563006024 0.77737029371461 0.11420382268076 74.922 > 15 60 As 0.86684563006023 0.77737029371461 0.11420382268076 74.922 > 15 61 As 0.11684563006024 0.27737029371461 0.38579617731924 74.922 > 16 62 As 0.61684563006023 0.27737029371461 0.38579617731924 74.922 > 16 63 As 0.11684563006024 0.77737029371461 0.38579617731924 74.922 > 16 64 As 0.61684563006023 0.77737029371461 0.38579617731924 74.922 > 16 *65 Nb 0.33016279758993 0.12500000000000 0.54368577566212 92.906 > 17 66 Nb 0.83016279758993 0.12500000000000 0.54368577566212 92.906 > 17 67 Nb 0.33016279758993 0.62500000000000 0.54368577566212 92.906 > 17 68 Nb 0.83016279758993 0.62500000000000 0.54368577566212 92.906 > 17 69 Nb 0.16983720241007 0.37500000000000 0.45631422433788 92.906 > 18 70 Nb 0.66983720241007 0.37500000000000 0.45631422433788 92.906 > 18 71 Nb 0.16983720241007 0.87500000000000 0.45631422433788 92.906 > 18 72 Nb 0.66983720241007 0.87500000000000 0.45631422433788 92.906 > 18 73 Nb 0.08016279758993 0.12500000000000 0.95631422433788 92.906 > 19 74 Nb 0.58016279758993 0.12500000000000 0.95631422433788 92.906 > 19 75 Nb 0.08016279758993 0.62500000000000 0.95631422433788 92.906 > 19 76 Nb 0.58016279758993 0.62500000000000 0.95631422433788 92.906 > 19 77 Nb 0.41983720241007 0.37500000000000 0.04368577566212 92.906 > 20 78 Nb 0.91983720241007 0.37500000000000 0.04368577566212 92.906 > 20 79 Nb 0.41983720241007 0.87500000000000 0.04368577566212 92.906 > 20 80 Nb 0.91983720241007 0.87500000000000 0.04368577566212 92.906 > 20 *81 Ba 0.12070781578450 0.27249416249909 0.13303742173012 137.327 > 21 82 Ba 0.62070781578450 0.27249416249909 0.13303742173012 137.327 > 21 83 Ba 0.12070781578450 0.77249416249909 0.13303742173012 137.327 > 21 84 Ba 0.62070781578450 0.77249416249909 0.13303742173012 137.327 > 21 85 Ba 0.12929218421550 0.02249416249909 0.63303742173012 137.327 > 22 86 Ba 0.62929218421550 0.02249416249909 0.63303742173012 137.327 > 22 87 Ba 0.12929218421550 0.52249416249909 0.63303742173012 137.327 > 22 88 Ba 0.62929218421550 0.52249416249909 0.63303742173012 137.327 > 22 89 Ba 0.12070781578450 0.47750583750091 0.13303742173012 137.327 > 23 90 Ba 0.62070781578450 0.47750583750091 0.13303742173012 137.327 > 23 91 Ba 0.12070781578450 0.97750583750091 0.13303742173012 137.327 > 23 92 Ba 0.62070781578450 0.97750583750091 0.13303742173012 137.327 > 23 93 Ba 0.37070781578450 0.27249416249909 0.36696257826988 137.327 > 24 94 Ba 0.87070781578450 0.27249416249909 0.36696257826988 137.327 > 24 95 Ba 0.37070781578450 0.77249416249909 0.36696257826988 137.327 > 24 96 Ba 0.87070781578450 0.77249416249909 0.36696257826988 137.327 > 24 97 Ba 0.37929218421550 0.22750583750091 0.86696257826988 137.327 > 25 98 Ba 0.87929218421550 0.22750583750091 0.86696257826988 137.327 > 25 99 Ba 0.37929218421550 0.72750583750091 0.86696257826988 137.327 > 25 100 Ba 0.87929218421550 0.72750583750091 0.86696257826988 137.327 > 25 101 Ba 0.37070781578450 0.47750583750091 0.36696257826988 137.327 > 26 102 Ba 0.87070781578450 0.47750583750091 0.36696257826988 137.327 > 26 103 Ba 0.37070781578450 0.97750583750091 0.36696257826988 137.327 > 26 104 Ba 0.87070781578450 0.97750583750091 0.36696257826988 137.327 > 26 105 Ba 0.37929218421550 0.02249416249909 0.86696257826988 137.327 > 27 106 Ba 0.87929218421550 0.02249416249909 0.86696257826988 137.327 > 27 107 Ba 0.37929218421550 0.52249416249909 0.86696257826988 137.327 > 27 108 Ba 0.87929218421550 0.52249416249909 0.86696257826988 137.327 > 27 109 Ba 0.12929218421550 0.22750583750091 0.63303742173012 137.327 > 28 110 Ba 0.62929218421550 0.22750583750091 0.63303742173012 137.327 > 28 111 Ba 0.12929218421550 0.72750583750091 0.63303742173012 137.327 > 28 112 Ba 0.62929218421550 0.72750583750091 0.63303742173012 137.327 > 28 *113 Ba 0.14174866070699 0.37500000000000 0.87520875281501 137.327 > 29 114 Ba 0.64174866070699 0.37500000000000 0.87520875281501 137.327 > 29 115 Ba 0.14174866070699 0.87500000000000 0.87520875281501 137.327 > 29 116 Ba 0.64174866070699 0.87500000000000 0.87520875281501 137.327 > 29 117 Ba 0.39174866070699 0.37500000000000 0.62479124718499 137.327 > 30 118 Ba 0.89174866070699 0.37500000000000 0.62479124718499 137.327 > 30 119 Ba 0.39174866070699 0.87500000000000 0.62479124718499 137.327 > 30 120 Ba 0.89174866070699 0.87500000000000 0.62479124718499 137.327 > 30 121 Ba 0.35825133929301 0.12500000000000 0.12479124718499 137.327 > 31 122 Ba 0.85825133929301 0.12500000000000 0.12479124718499 137.327 > 31 123 Ba 0.35825133929301 0.62500000000000 0.12479124718499 137.327 > 31 124 Ba 0.85825133929301 0.62500000000000 0.12479124718499 137.327 > 31 125 Ba 0.10825133929301 0.12500000000000 0.37520875281501 137.327 > 32 126 Ba 0.60825133929301 0.12500000000000 0.37520875281501 137.327 > 32 127 Ba 0.10825133929301 0.62500000000000 0.37520875281501 137.327 > 32 128 Ba 0.60825133929301 0.62500000000000 0.37520875281501 137.327 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.0926279 0.0000000 0.0000000 0.0000000 10.3135106 0.0000000 0.0000000 0.0000000 9.9332438 -------------------------- Born effective charges -------------------------- 1 O -3.4801960 -0.0000000 0.0009692 0.0000000 -1.8637405 0.0000000 -0.2966811 0.0000000 -1.1628472 2 O -3.4801960 -0.0000000 -0.0009692 0.0000000 -1.8637405 0.0000000 0.2966811 0.0000000 -1.1628472 3 O -3.4801960 -0.0000000 0.0009692 0.0000000 -1.8637405 0.0000000 -0.2966811 0.0000000 -1.1628472 4 O -3.4801960 -0.0000000 -0.0009692 0.0000000 -1.8637405 0.0000000 0.2966811 0.0000000 -1.1628472 5 As -1.8408941 -0.0000000 0.1052800 0.0000000 -1.9959736 0.0000000 0.2150273 0.0000000 -3.9675907 6 As -1.8408941 -0.0000000 -0.1052800 0.0000000 -1.9959736 0.0000000 -0.2150273 0.0000000 -3.9675907 7 As -1.8408941 -0.0000000 0.1052800 0.0000000 -1.9959736 0.0000000 0.2150273 0.0000000 -3.9675907 8 As -1.8408941 -0.0000000 -0.1052800 0.0000000 -1.9959736 0.0000000 -0.2150273 0.0000000 -3.9675907 9 As -2.0827624 0.3508962 0.1350543 0.6532806 -4.1309041 -0.8670592 0.2380513 -0.8928167 -2.7301277 10 As -2.0827624 0.3508962 -0.1350543 0.6532806 -4.1309041 0.8670592 -0.2380513 0.8928167 -2.7301277 11 As -2.0827624 -0.3508962 0.1350543 -0.6532806 -4.1309041 0.8670592 0.2380513 0.8928167 -2.7301277 12 As -2.0827624 0.3508962 -0.1350543 0.6532806 -4.1309041 0.8670592 -0.2380513 0.8928167 -2.7301277 13 As -2.0827624 0.3508962 0.1350543 0.6532806 -4.1309041 -0.8670592 0.2380513 -0.8928167 -2.7301277 14 As -2.0827624 -0.3508962 -0.1350543 -0.6532806 -4.1309041 -0.8670592 -0.2380513 -0.8928167 -2.7301277 15 As -2.0827624 -0.3508962 0.1350543 -0.6532806 -4.1309041 0.8670592 0.2380513 0.8928167 -2.7301277 16 As -2.0827624 -0.3508962 -0.1350543 -0.6532806 -4.1309041 -0.8670592 -0.2380513 -0.8928167 -2.7301277 17 Nb 1.0754118 -0.0000000 0.2307402 0.0000000 3.2412302 0.0000000 -0.1447019 0.0000000 2.1677152 18 Nb 1.0754118 -0.0000000 0.2307402 0.0000000 3.2412302 0.0000000 -0.1447019 0.0000000 2.1677152 19 Nb 1.0754118 -0.0000000 -0.2307402 0.0000000 3.2412302 0.0000000 0.1447019 0.0000000 2.1677152 20 Nb 1.0754118 -0.0000000 -0.2307402 0.0000000 3.2412302 0.0000000 0.1447019 0.0000000 2.1677152 21 Ba 2.8142370 -0.3938245 0.2740482 -0.0641261 2.5273563 0.4764216 0.1469506 -0.0089299 2.6120613 22 Ba 2.8142370 0.3938245 -0.2740482 0.0641261 2.5273563 0.4764216 -0.1469506 -0.0089299 2.6120613 23 Ba 2.8142370 0.3938245 0.2740482 0.0641261 2.5273563 -0.4764216 0.1469506 0.0089299 2.6120613 24 Ba 2.8142370 -0.3938245 -0.2740482 -0.0641261 2.5273563 -0.4764216 -0.1469506 0.0089299 2.6120613 25 Ba 2.8142370 -0.3938245 0.2740482 -0.0641261 2.5273563 0.4764216 0.1469506 -0.0089299 2.6120613 26 Ba 2.8142370 0.3938245 -0.2740482 0.0641261 2.5273563 0.4764216 -0.1469506 -0.0089299 2.6120613 27 Ba 2.8142370 0.3938245 0.2740482 0.0641261 2.5273563 -0.4764216 0.1469506 0.0089299 2.6120613 28 Ba 2.8142370 -0.3938245 -0.2740482 -0.0641261 2.5273563 -0.4764216 -0.1469506 0.0089299 2.6120613 29 Ba 2.7827290 -0.0000000 -0.4383012 0.0000000 3.8255796 0.0000000 -0.1419929 0.0000000 3.1988555 30 Ba 2.7827290 -0.0000000 0.4383012 0.0000000 3.8255796 0.0000000 0.1419929 0.0000000 3.1988555 31 Ba 2.7827290 -0.0000000 -0.4383012 0.0000000 3.8255796 0.0000000 -0.1419929 0.0000000 3.1988555 32 Ba 2.7827290 -0.0000000 0.4383012 0.0000000 3.8255796 0.0000000 0.1419929 0.0000000 3.1988555 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2432 Number of blocks in projector: 2432 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: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 68 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 320 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 320 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 320 Use standard eigh solver. Tree of FC basis block matrices: - (2432, 2394), data: False |-- (320, 314), data: True |-- (320, 314), data: True |-- (320, 314), data: True |-- (448, 444), data: True |-- (448, 444), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 20), data: (576, 32) @ (32, 20) |-- (76, 68), data: True |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 0.891 Solver_block: 200 / 480 - Time: 0.775 Solver_block: 300 / 480 - Time: 0.737 Solver_block: 400 / 480 - Time: 0.803 Solver_block: 480 / 480 - Time: 0.654 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.117 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2432 Number of blocks in projector: 2432 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: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 68 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 320 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 320 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 320 Use standard eigh solver. Tree of FC basis block matrices: - (2432, 2394), data: False |-- (320, 314), data: True |-- (320, 314), data: True |-- (320, 314), data: True |-- (448, 444), data: True |-- (448, 444), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 20), data: (576, 32) @ (32, 20) |-- (76, 68), data: True |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:11:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:11:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.702636560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.088780870000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.482654730000000 Atomic positions (fractional): 1 O 0.12127830260937 0.75000000000000 0.05490494753430 15.999 2 O 0.62127830260937 0.75000000000000 0.44509505246570 15.999 3 O 0.87872169739063 0.25000000000000 0.94509505246570 15.999 4 O 0.37872169739063 0.25000000000000 0.55490494753430 15.999 5 As 0.28411266496674 0.75000000000000 0.63663192077479 74.922 6 As 0.78411266496674 0.75000000000000 0.86336807922521 74.922 7 As 0.71588733503326 0.25000000000000 0.36336807922521 74.922 8 As 0.21588733503326 0.25000000000000 0.13663192077479 74.922 9 As 0.73369126012047 0.94525941257078 0.11420382268076 74.922 10 As 0.23369126012047 0.94525941257078 0.38579617731924 74.922 11 As 0.26630873987953 0.44525941257078 0.88579617731924 74.922 12 As 0.76630873987953 0.05474058742922 0.61420382268076 74.922 13 As 0.26630873987953 0.05474058742922 0.88579617731924 74.922 14 As 0.76630873987953 0.44525941257078 0.61420382268076 74.922 15 As 0.73369126012047 0.55474058742922 0.11420382268076 74.922 16 As 0.23369126012047 0.55474058742922 0.38579617731924 74.922 17 Nb 0.66032559517985 0.25000000000000 0.54368577566212 92.906 18 Nb 0.33967440482015 0.75000000000000 0.45631422433788 92.906 19 Nb 0.16032559517985 0.25000000000000 0.95631422433788 92.906 20 Nb 0.83967440482015 0.75000000000000 0.04368577566212 92.906 21 Ba 0.24141563156900 0.54498832499817 0.13303742173012 137.327 22 Ba 0.25858436843100 0.04498832499817 0.63303742173012 137.327 23 Ba 0.24141563156900 0.95501167500183 0.13303742173012 137.327 24 Ba 0.74141563156900 0.54498832499817 0.36696257826988 137.327 25 Ba 0.75858436843100 0.45501167500182 0.86696257826988 137.327 26 Ba 0.74141563156900 0.95501167500183 0.36696257826988 137.327 27 Ba 0.75858436843100 0.04498832499817 0.86696257826988 137.327 28 Ba 0.25858436843100 0.45501167500182 0.63303742173012 137.327 29 Ba 0.28349732141398 0.75000000000000 0.87520875281501 137.327 30 Ba 0.78349732141398 0.75000000000000 0.62479124718499 137.327 31 Ba 0.71650267858602 0.25000000000000 0.12479124718499 137.327 32 Ba 0.21650267858602 0.25000000000000 0.37520875281501 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.405273120000000 0.000000000000000 0.000000000000000 b 0.000000000000000 22.177561740000002 0.000000000000000 c 0.000000000000000 0.000000000000000 13.482654730000000 Atomic positions (fractional): 1 O 0.06063915130468 0.37500000000000 0.05490494753430 15.999 > 1 2 O 0.56063915130468 0.37500000000000 0.05490494753430 15.999 > 1 3 O 0.06063915130468 0.87500000000000 0.05490494753430 15.999 > 1 4 O 0.56063915130468 0.87500000000000 0.05490494753430 15.999 > 1 5 O 0.31063915130468 0.37500000000000 0.44509505246570 15.999 > 5 6 O 0.81063915130468 0.37500000000000 0.44509505246570 15.999 > 5 7 O 0.31063915130468 0.87500000000000 0.44509505246570 15.999 > 5 8 O 0.81063915130468 0.87500000000000 0.44509505246570 15.999 > 5 9 O 0.43936084869532 0.12500000000000 0.94509505246570 15.999 > 9 10 O 0.93936084869532 0.12500000000000 0.94509505246570 15.999 > 9 11 O 0.43936084869532 0.62500000000000 0.94509505246570 15.999 > 9 12 O 0.93936084869532 0.62500000000000 0.94509505246570 15.999 > 9 13 O 0.18936084869532 0.12500000000000 0.55490494753430 15.999 > 13 14 O 0.68936084869532 0.12500000000000 0.55490494753430 15.999 > 13 15 O 0.18936084869532 0.62500000000000 0.55490494753430 15.999 > 13 16 O 0.68936084869532 0.62500000000000 0.55490494753430 15.999 > 13 17 As 0.14205633248337 0.37500000000000 0.63663192077479 74.922 > 17 18 As 0.64205633248337 0.37500000000000 0.63663192077479 74.922 > 17 19 As 0.14205633248337 0.87500000000000 0.63663192077479 74.922 > 17 20 As 0.64205633248337 0.87500000000000 0.63663192077479 74.922 > 17 21 As 0.39205633248337 0.37500000000000 0.86336807922521 74.922 > 21 22 As 0.89205633248337 0.37500000000000 0.86336807922521 74.922 > 21 23 As 0.39205633248337 0.87500000000000 0.86336807922521 74.922 > 21 24 As 0.89205633248337 0.87500000000000 0.86336807922521 74.922 > 21 25 As 0.35794366751663 0.12500000000000 0.36336807922521 74.922 > 25 26 As 0.85794366751663 0.12500000000000 0.36336807922521 74.922 > 25 27 As 0.35794366751663 0.62500000000000 0.36336807922521 74.922 > 25 28 As 0.85794366751663 0.62500000000000 0.36336807922521 74.922 > 25 29 As 0.10794366751663 0.12500000000000 0.13663192077479 74.922 > 29 30 As 0.60794366751663 0.12500000000000 0.13663192077479 74.922 > 29 31 As 0.10794366751663 0.62500000000000 0.13663192077479 74.922 > 29 32 As 0.60794366751663 0.62500000000000 0.13663192077479 74.922 > 29 33 As 0.36684563006024 0.47262970628539 0.11420382268076 74.922 > 33 34 As 0.86684563006023 0.47262970628539 0.11420382268076 74.922 > 33 35 As 0.36684563006024 0.97262970628539 0.11420382268076 74.922 > 33 36 As 0.86684563006023 0.97262970628539 0.11420382268076 74.922 > 33 37 As 0.11684563006024 0.47262970628539 0.38579617731924 74.922 > 37 38 As 0.61684563006023 0.47262970628539 0.38579617731924 74.922 > 37 39 As 0.11684563006024 0.97262970628539 0.38579617731924 74.922 > 37 40 As 0.61684563006023 0.97262970628539 0.38579617731924 74.922 > 37 41 As 0.13315436993977 0.22262970628539 0.88579617731924 74.922 > 41 42 As 0.63315436993977 0.22262970628539 0.88579617731924 74.922 > 41 43 As 0.13315436993977 0.72262970628539 0.88579617731924 74.922 > 41 44 As 0.63315436993977 0.72262970628539 0.88579617731924 74.922 > 41 45 As 0.38315436993976 0.02737029371461 0.61420382268076 74.922 > 45 46 As 0.88315436993977 0.02737029371461 0.61420382268076 74.922 > 45 47 As 0.38315436993976 0.52737029371461 0.61420382268076 74.922 > 45 48 As 0.88315436993977 0.52737029371461 0.61420382268076 74.922 > 45 49 As 0.13315436993977 0.02737029371461 0.88579617731924 74.922 > 49 50 As 0.63315436993977 0.02737029371461 0.88579617731924 74.922 > 49 51 As 0.13315436993977 0.52737029371461 0.88579617731924 74.922 > 49 52 As 0.63315436993977 0.52737029371461 0.88579617731924 74.922 > 49 53 As 0.38315436993976 0.22262970628539 0.61420382268076 74.922 > 53 54 As 0.88315436993977 0.22262970628539 0.61420382268076 74.922 > 53 55 As 0.38315436993976 0.72262970628539 0.61420382268076 74.922 > 53 56 As 0.88315436993977 0.72262970628539 0.61420382268076 74.922 > 53 57 As 0.36684563006024 0.27737029371461 0.11420382268076 74.922 > 57 58 As 0.86684563006023 0.27737029371461 0.11420382268076 74.922 > 57 59 As 0.36684563006024 0.77737029371461 0.11420382268076 74.922 > 57 60 As 0.86684563006023 0.77737029371461 0.11420382268076 74.922 > 57 61 As 0.11684563006024 0.27737029371461 0.38579617731924 74.922 > 61 62 As 0.61684563006023 0.27737029371461 0.38579617731924 74.922 > 61 63 As 0.11684563006024 0.77737029371461 0.38579617731924 74.922 > 61 64 As 0.61684563006023 0.77737029371461 0.38579617731924 74.922 > 61 65 Nb 0.33016279758993 0.12500000000000 0.54368577566212 92.906 > 65 66 Nb 0.83016279758993 0.12500000000000 0.54368577566212 92.906 > 65 67 Nb 0.33016279758993 0.62500000000000 0.54368577566212 92.906 > 65 68 Nb 0.83016279758993 0.62500000000000 0.54368577566212 92.906 > 65 69 Nb 0.16983720241007 0.37500000000000 0.45631422433788 92.906 > 69 70 Nb 0.66983720241007 0.37500000000000 0.45631422433788 92.906 > 69 71 Nb 0.16983720241007 0.87500000000000 0.45631422433788 92.906 > 69 72 Nb 0.66983720241007 0.87500000000000 0.45631422433788 92.906 > 69 73 Nb 0.08016279758993 0.12500000000000 0.95631422433788 92.906 > 73 74 Nb 0.58016279758993 0.12500000000000 0.95631422433788 92.906 > 73 75 Nb 0.08016279758993 0.62500000000000 0.95631422433788 92.906 > 73 76 Nb 0.58016279758993 0.62500000000000 0.95631422433788 92.906 > 73 77 Nb 0.41983720241007 0.37500000000000 0.04368577566212 92.906 > 77 78 Nb 0.91983720241007 0.37500000000000 0.04368577566212 92.906 > 77 79 Nb 0.41983720241007 0.87500000000000 0.04368577566212 92.906 > 77 80 Nb 0.91983720241007 0.87500000000000 0.04368577566212 92.906 > 77 81 Ba 0.12070781578450 0.27249416249909 0.13303742173012 137.327 > 81 82 Ba 0.62070781578450 0.27249416249909 0.13303742173012 137.327 > 81 83 Ba 0.12070781578450 0.77249416249909 0.13303742173012 137.327 > 81 84 Ba 0.62070781578450 0.77249416249909 0.13303742173012 137.327 > 81 85 Ba 0.12929218421550 0.02249416249909 0.63303742173012 137.327 > 85 86 Ba 0.62929218421550 0.02249416249909 0.63303742173012 137.327 > 85 87 Ba 0.12929218421550 0.52249416249909 0.63303742173012 137.327 > 85 88 Ba 0.62929218421550 0.52249416249909 0.63303742173012 137.327 > 85 89 Ba 0.12070781578450 0.47750583750091 0.13303742173012 137.327 > 89 90 Ba 0.62070781578450 0.47750583750091 0.13303742173012 137.327 > 89 91 Ba 0.12070781578450 0.97750583750091 0.13303742173012 137.327 > 89 92 Ba 0.62070781578450 0.97750583750091 0.13303742173012 137.327 > 89 93 Ba 0.37070781578450 0.27249416249909 0.36696257826988 137.327 > 93 94 Ba 0.87070781578450 0.27249416249909 0.36696257826988 137.327 > 93 95 Ba 0.37070781578450 0.77249416249909 0.36696257826988 137.327 > 93 96 Ba 0.87070781578450 0.77249416249909 0.36696257826988 137.327 > 93 97 Ba 0.37929218421550 0.22750583750091 0.86696257826988 137.327 > 97 98 Ba 0.87929218421550 0.22750583750091 0.86696257826988 137.327 > 97 99 Ba 0.37929218421550 0.72750583750091 0.86696257826988 137.327 > 97 100 Ba 0.87929218421550 0.72750583750091 0.86696257826988 137.327 > 97 101 Ba 0.37070781578450 0.47750583750091 0.36696257826988 137.327 > 101 102 Ba 0.87070781578450 0.47750583750091 0.36696257826988 137.327 > 101 103 Ba 0.37070781578450 0.97750583750091 0.36696257826988 137.327 > 101 104 Ba 0.87070781578450 0.97750583750091 0.36696257826988 137.327 > 101 105 Ba 0.37929218421550 0.02249416249909 0.86696257826988 137.327 > 105 106 Ba 0.87929218421550 0.02249416249909 0.86696257826988 137.327 > 105 107 Ba 0.37929218421550 0.52249416249909 0.86696257826988 137.327 > 105 108 Ba 0.87929218421550 0.52249416249909 0.86696257826988 137.327 > 105 109 Ba 0.12929218421550 0.22750583750091 0.63303742173012 137.327 > 109 110 Ba 0.62929218421550 0.22750583750091 0.63303742173012 137.327 > 109 111 Ba 0.12929218421550 0.72750583750091 0.63303742173012 137.327 > 109 112 Ba 0.62929218421550 0.72750583750091 0.63303742173012 137.327 > 109 113 Ba 0.14174866070699 0.37500000000000 0.87520875281501 137.327 > 113 114 Ba 0.64174866070699 0.37500000000000 0.87520875281501 137.327 > 113 115 Ba 0.14174866070699 0.87500000000000 0.87520875281501 137.327 > 113 116 Ba 0.64174866070699 0.87500000000000 0.87520875281501 137.327 > 113 117 Ba 0.39174866070699 0.37500000000000 0.62479124718499 137.327 > 117 118 Ba 0.89174866070699 0.37500000000000 0.62479124718499 137.327 > 117 119 Ba 0.39174866070699 0.87500000000000 0.62479124718499 137.327 > 117 120 Ba 0.89174866070699 0.87500000000000 0.62479124718499 137.327 > 117 121 Ba 0.35825133929301 0.12500000000000 0.12479124718499 137.327 > 121 122 Ba 0.85825133929301 0.12500000000000 0.12479124718499 137.327 > 121 123 Ba 0.35825133929301 0.62500000000000 0.12479124718499 137.327 > 121 124 Ba 0.85825133929301 0.62500000000000 0.12479124718499 137.327 > 121 125 Ba 0.10825133929301 0.12500000000000 0.37520875281501 137.327 > 125 126 Ba 0.60825133929301 0.12500000000000 0.37520875281501 137.327 > 125 127 Ba 0.10825133929301 0.62500000000000 0.37520875281501 137.327 > 125 128 Ba 0.60825133929301 0.62500000000000 0.37520875281501 137.327 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.0926279 0.0000000 0.0000000 0.0000000 10.3135106 0.0000000 0.0000000 0.0000000 9.9332438 -------------------------- Born effective charges -------------------------- 1 O -3.4801960 -0.0000000 0.0009692 0.0000000 -1.8637405 0.0000000 -0.2966811 0.0000000 -1.1628472 2 O -3.4801960 -0.0000000 -0.0009692 0.0000000 -1.8637405 0.0000000 0.2966811 0.0000000 -1.1628472 3 O -3.4801960 -0.0000000 0.0009692 0.0000000 -1.8637405 0.0000000 -0.2966811 0.0000000 -1.1628472 4 O -3.4801960 -0.0000000 -0.0009692 0.0000000 -1.8637405 0.0000000 0.2966811 0.0000000 -1.1628472 5 As -1.8408941 -0.0000000 0.1052800 0.0000000 -1.9959736 0.0000000 0.2150273 0.0000000 -3.9675907 6 As -1.8408941 -0.0000000 -0.1052800 0.0000000 -1.9959736 0.0000000 -0.2150273 0.0000000 -3.9675907 7 As -1.8408941 -0.0000000 0.1052800 0.0000000 -1.9959736 0.0000000 0.2150273 0.0000000 -3.9675907 8 As -1.8408941 -0.0000000 -0.1052800 0.0000000 -1.9959736 0.0000000 -0.2150273 0.0000000 -3.9675907 9 As -2.0827624 0.3508962 0.1350543 0.6532806 -4.1309041 -0.8670592 0.2380513 -0.8928167 -2.7301277 10 As -2.0827624 0.3508962 -0.1350543 0.6532806 -4.1309041 0.8670592 -0.2380513 0.8928167 -2.7301277 11 As -2.0827624 -0.3508962 0.1350543 -0.6532806 -4.1309041 0.8670592 0.2380513 0.8928167 -2.7301277 12 As -2.0827624 0.3508962 -0.1350543 0.6532806 -4.1309041 0.8670592 -0.2380513 0.8928167 -2.7301277 13 As -2.0827624 0.3508962 0.1350543 0.6532806 -4.1309041 -0.8670592 0.2380513 -0.8928167 -2.7301277 14 As -2.0827624 -0.3508962 -0.1350543 -0.6532806 -4.1309041 -0.8670592 -0.2380513 -0.8928167 -2.7301277 15 As -2.0827624 -0.3508962 0.1350543 -0.6532806 -4.1309041 0.8670592 0.2380513 0.8928167 -2.7301277 16 As -2.0827624 -0.3508962 -0.1350543 -0.6532806 -4.1309041 -0.8670592 -0.2380513 -0.8928167 -2.7301277 17 Nb 1.0754118 -0.0000000 0.2307402 0.0000000 3.2412302 0.0000000 -0.1447019 0.0000000 2.1677152 18 Nb 1.0754118 -0.0000000 0.2307402 0.0000000 3.2412302 0.0000000 -0.1447019 0.0000000 2.1677152 19 Nb 1.0754118 -0.0000000 -0.2307402 0.0000000 3.2412302 0.0000000 0.1447019 0.0000000 2.1677152 20 Nb 1.0754118 -0.0000000 -0.2307402 0.0000000 3.2412302 0.0000000 0.1447019 0.0000000 2.1677152 21 Ba 2.8142370 -0.3938245 0.2740482 -0.0641261 2.5273563 0.4764216 0.1469506 -0.0089299 2.6120613 22 Ba 2.8142370 0.3938245 -0.2740482 0.0641261 2.5273563 0.4764216 -0.1469506 -0.0089299 2.6120613 23 Ba 2.8142370 0.3938245 0.2740482 0.0641261 2.5273563 -0.4764216 0.1469506 0.0089299 2.6120613 24 Ba 2.8142370 -0.3938245 -0.2740482 -0.0641261 2.5273563 -0.4764216 -0.1469506 0.0089299 2.6120613 25 Ba 2.8142370 -0.3938245 0.2740482 -0.0641261 2.5273563 0.4764216 0.1469506 -0.0089299 2.6120613 26 Ba 2.8142370 0.3938245 -0.2740482 0.0641261 2.5273563 0.4764216 -0.1469506 -0.0089299 2.6120613 27 Ba 2.8142370 0.3938245 0.2740482 0.0641261 2.5273563 -0.4764216 0.1469506 0.0089299 2.6120613 28 Ba 2.8142370 -0.3938245 -0.2740482 -0.0641261 2.5273563 -0.4764216 -0.1469506 0.0089299 2.6120613 29 Ba 2.7827290 -0.0000000 -0.4383012 0.0000000 3.8255796 0.0000000 -0.1419929 0.0000000 3.1988555 30 Ba 2.7827290 -0.0000000 0.4383012 0.0000000 3.8255796 0.0000000 0.1419929 0.0000000 3.1988555 31 Ba 2.7827290 -0.0000000 -0.4383012 0.0000000 3.8255796 0.0000000 -0.1419929 0.0000000 3.1988555 32 Ba 2.7827290 -0.0000000 0.4383012 0.0000000 3.8255796 0.0000000 0.1419929 0.0000000 3.1988555 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, 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: 0.00000004 (xxx) 0.00000004 (xxx) 0.00000004 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:11:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:11:40]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.702636560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.088780870000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.482654730000000 Atomic positions (fractional): 1 O 0.12127830260937 0.75000000000000 0.05490494753430 15.999 2 O 0.62127830260937 0.75000000000000 0.44509505246570 15.999 3 O 0.87872169739063 0.25000000000000 0.94509505246570 15.999 4 O 0.37872169739063 0.25000000000000 0.55490494753430 15.999 5 As 0.28411266496674 0.75000000000000 0.63663192077479 74.922 6 As 0.78411266496674 0.75000000000000 0.86336807922521 74.922 7 As 0.71588733503326 0.25000000000000 0.36336807922521 74.922 8 As 0.21588733503326 0.25000000000000 0.13663192077479 74.922 9 As 0.73369126012047 0.94525941257078 0.11420382268076 74.922 10 As 0.23369126012047 0.94525941257078 0.38579617731924 74.922 11 As 0.26630873987953 0.44525941257078 0.88579617731924 74.922 12 As 0.76630873987953 0.05474058742922 0.61420382268076 74.922 13 As 0.26630873987953 0.05474058742922 0.88579617731924 74.922 14 As 0.76630873987953 0.44525941257078 0.61420382268076 74.922 15 As 0.73369126012047 0.55474058742922 0.11420382268076 74.922 16 As 0.23369126012047 0.55474058742922 0.38579617731924 74.922 17 Nb 0.66032559517985 0.25000000000000 0.54368577566212 92.906 18 Nb 0.33967440482015 0.75000000000000 0.45631422433788 92.906 19 Nb 0.16032559517985 0.25000000000000 0.95631422433788 92.906 20 Nb 0.83967440482015 0.75000000000000 0.04368577566212 92.906 21 Ba 0.24141563156900 0.54498832499817 0.13303742173012 137.327 22 Ba 0.25858436843100 0.04498832499817 0.63303742173012 137.327 23 Ba 0.24141563156900 0.95501167500183 0.13303742173012 137.327 24 Ba 0.74141563156900 0.54498832499817 0.36696257826988 137.327 25 Ba 0.75858436843100 0.45501167500182 0.86696257826988 137.327 26 Ba 0.74141563156900 0.95501167500183 0.36696257826988 137.327 27 Ba 0.75858436843100 0.04498832499817 0.86696257826988 137.327 28 Ba 0.25858436843100 0.45501167500182 0.63303742173012 137.327 29 Ba 0.28349732141398 0.75000000000000 0.87520875281501 137.327 30 Ba 0.78349732141398 0.75000000000000 0.62479124718499 137.327 31 Ba 0.71650267858602 0.25000000000000 0.12479124718499 137.327 32 Ba 0.21650267858602 0.25000000000000 0.37520875281501 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.405273120000000 0.000000000000000 0.000000000000000 b 0.000000000000000 22.177561740000002 0.000000000000000 c 0.000000000000000 0.000000000000000 13.482654730000000 Atomic positions (fractional): 1 O 0.06063915130468 0.37500000000000 0.05490494753430 15.999 > 1 2 O 0.56063915130468 0.37500000000000 0.05490494753430 15.999 > 1 3 O 0.06063915130468 0.87500000000000 0.05490494753430 15.999 > 1 4 O 0.56063915130468 0.87500000000000 0.05490494753430 15.999 > 1 5 O 0.31063915130468 0.37500000000000 0.44509505246570 15.999 > 5 6 O 0.81063915130468 0.37500000000000 0.44509505246570 15.999 > 5 7 O 0.31063915130468 0.87500000000000 0.44509505246570 15.999 > 5 8 O 0.81063915130468 0.87500000000000 0.44509505246570 15.999 > 5 9 O 0.43936084869532 0.12500000000000 0.94509505246570 15.999 > 9 10 O 0.93936084869532 0.12500000000000 0.94509505246570 15.999 > 9 11 O 0.43936084869532 0.62500000000000 0.94509505246570 15.999 > 9 12 O 0.93936084869532 0.62500000000000 0.94509505246570 15.999 > 9 13 O 0.18936084869532 0.12500000000000 0.55490494753430 15.999 > 13 14 O 0.68936084869532 0.12500000000000 0.55490494753430 15.999 > 13 15 O 0.18936084869532 0.62500000000000 0.55490494753430 15.999 > 13 16 O 0.68936084869532 0.62500000000000 0.55490494753430 15.999 > 13 17 As 0.14205633248337 0.37500000000000 0.63663192077479 74.922 > 17 18 As 0.64205633248337 0.37500000000000 0.63663192077479 74.922 > 17 19 As 0.14205633248337 0.87500000000000 0.63663192077479 74.922 > 17 20 As 0.64205633248337 0.87500000000000 0.63663192077479 74.922 > 17 21 As 0.39205633248337 0.37500000000000 0.86336807922521 74.922 > 21 22 As 0.89205633248337 0.37500000000000 0.86336807922521 74.922 > 21 23 As 0.39205633248337 0.87500000000000 0.86336807922521 74.922 > 21 24 As 0.89205633248337 0.87500000000000 0.86336807922521 74.922 > 21 25 As 0.35794366751663 0.12500000000000 0.36336807922521 74.922 > 25 26 As 0.85794366751663 0.12500000000000 0.36336807922521 74.922 > 25 27 As 0.35794366751663 0.62500000000000 0.36336807922521 74.922 > 25 28 As 0.85794366751663 0.62500000000000 0.36336807922521 74.922 > 25 29 As 0.10794366751663 0.12500000000000 0.13663192077479 74.922 > 29 30 As 0.60794366751663 0.12500000000000 0.13663192077479 74.922 > 29 31 As 0.10794366751663 0.62500000000000 0.13663192077479 74.922 > 29 32 As 0.60794366751663 0.62500000000000 0.13663192077479 74.922 > 29 33 As 0.36684563006024 0.47262970628539 0.11420382268076 74.922 > 33 34 As 0.86684563006023 0.47262970628539 0.11420382268076 74.922 > 33 35 As 0.36684563006024 0.97262970628539 0.11420382268076 74.922 > 33 36 As 0.86684563006023 0.97262970628539 0.11420382268076 74.922 > 33 37 As 0.11684563006024 0.47262970628539 0.38579617731924 74.922 > 37 38 As 0.61684563006023 0.47262970628539 0.38579617731924 74.922 > 37 39 As 0.11684563006024 0.97262970628539 0.38579617731924 74.922 > 37 40 As 0.61684563006023 0.97262970628539 0.38579617731924 74.922 > 37 41 As 0.13315436993977 0.22262970628539 0.88579617731924 74.922 > 41 42 As 0.63315436993977 0.22262970628539 0.88579617731924 74.922 > 41 43 As 0.13315436993977 0.72262970628539 0.88579617731924 74.922 > 41 44 As 0.63315436993977 0.72262970628539 0.88579617731924 74.922 > 41 45 As 0.38315436993976 0.02737029371461 0.61420382268076 74.922 > 45 46 As 0.88315436993977 0.02737029371461 0.61420382268076 74.922 > 45 47 As 0.38315436993976 0.52737029371461 0.61420382268076 74.922 > 45 48 As 0.88315436993977 0.52737029371461 0.61420382268076 74.922 > 45 49 As 0.13315436993977 0.02737029371461 0.88579617731924 74.922 > 49 50 As 0.63315436993977 0.02737029371461 0.88579617731924 74.922 > 49 51 As 0.13315436993977 0.52737029371461 0.88579617731924 74.922 > 49 52 As 0.63315436993977 0.52737029371461 0.88579617731924 74.922 > 49 53 As 0.38315436993976 0.22262970628539 0.61420382268076 74.922 > 53 54 As 0.88315436993977 0.22262970628539 0.61420382268076 74.922 > 53 55 As 0.38315436993976 0.72262970628539 0.61420382268076 74.922 > 53 56 As 0.88315436993977 0.72262970628539 0.61420382268076 74.922 > 53 57 As 0.36684563006024 0.27737029371461 0.11420382268076 74.922 > 57 58 As 0.86684563006023 0.27737029371461 0.11420382268076 74.922 > 57 59 As 0.36684563006024 0.77737029371461 0.11420382268076 74.922 > 57 60 As 0.86684563006023 0.77737029371461 0.11420382268076 74.922 > 57 61 As 0.11684563006024 0.27737029371461 0.38579617731924 74.922 > 61 62 As 0.61684563006023 0.27737029371461 0.38579617731924 74.922 > 61 63 As 0.11684563006024 0.77737029371461 0.38579617731924 74.922 > 61 64 As 0.61684563006023 0.77737029371461 0.38579617731924 74.922 > 61 65 Nb 0.33016279758993 0.12500000000000 0.54368577566212 92.906 > 65 66 Nb 0.83016279758993 0.12500000000000 0.54368577566212 92.906 > 65 67 Nb 0.33016279758993 0.62500000000000 0.54368577566212 92.906 > 65 68 Nb 0.83016279758993 0.62500000000000 0.54368577566212 92.906 > 65 69 Nb 0.16983720241007 0.37500000000000 0.45631422433788 92.906 > 69 70 Nb 0.66983720241007 0.37500000000000 0.45631422433788 92.906 > 69 71 Nb 0.16983720241007 0.87500000000000 0.45631422433788 92.906 > 69 72 Nb 0.66983720241007 0.87500000000000 0.45631422433788 92.906 > 69 73 Nb 0.08016279758993 0.12500000000000 0.95631422433788 92.906 > 73 74 Nb 0.58016279758993 0.12500000000000 0.95631422433788 92.906 > 73 75 Nb 0.08016279758993 0.62500000000000 0.95631422433788 92.906 > 73 76 Nb 0.58016279758993 0.62500000000000 0.95631422433788 92.906 > 73 77 Nb 0.41983720241007 0.37500000000000 0.04368577566212 92.906 > 77 78 Nb 0.91983720241007 0.37500000000000 0.04368577566212 92.906 > 77 79 Nb 0.41983720241007 0.87500000000000 0.04368577566212 92.906 > 77 80 Nb 0.91983720241007 0.87500000000000 0.04368577566212 92.906 > 77 81 Ba 0.12070781578450 0.27249416249909 0.13303742173012 137.327 > 81 82 Ba 0.62070781578450 0.27249416249909 0.13303742173012 137.327 > 81 83 Ba 0.12070781578450 0.77249416249909 0.13303742173012 137.327 > 81 84 Ba 0.62070781578450 0.77249416249909 0.13303742173012 137.327 > 81 85 Ba 0.12929218421550 0.02249416249909 0.63303742173012 137.327 > 85 86 Ba 0.62929218421550 0.02249416249909 0.63303742173012 137.327 > 85 87 Ba 0.12929218421550 0.52249416249909 0.63303742173012 137.327 > 85 88 Ba 0.62929218421550 0.52249416249909 0.63303742173012 137.327 > 85 89 Ba 0.12070781578450 0.47750583750091 0.13303742173012 137.327 > 89 90 Ba 0.62070781578450 0.47750583750091 0.13303742173012 137.327 > 89 91 Ba 0.12070781578450 0.97750583750091 0.13303742173012 137.327 > 89 92 Ba 0.62070781578450 0.97750583750091 0.13303742173012 137.327 > 89 93 Ba 0.37070781578450 0.27249416249909 0.36696257826988 137.327 > 93 94 Ba 0.87070781578450 0.27249416249909 0.36696257826988 137.327 > 93 95 Ba 0.37070781578450 0.77249416249909 0.36696257826988 137.327 > 93 96 Ba 0.87070781578450 0.77249416249909 0.36696257826988 137.327 > 93 97 Ba 0.37929218421550 0.22750583750091 0.86696257826988 137.327 > 97 98 Ba 0.87929218421550 0.22750583750091 0.86696257826988 137.327 > 97 99 Ba 0.37929218421550 0.72750583750091 0.86696257826988 137.327 > 97 100 Ba 0.87929218421550 0.72750583750091 0.86696257826988 137.327 > 97 101 Ba 0.37070781578450 0.47750583750091 0.36696257826988 137.327 > 101 102 Ba 0.87070781578450 0.47750583750091 0.36696257826988 137.327 > 101 103 Ba 0.37070781578450 0.97750583750091 0.36696257826988 137.327 > 101 104 Ba 0.87070781578450 0.97750583750091 0.36696257826988 137.327 > 101 105 Ba 0.37929218421550 0.02249416249909 0.86696257826988 137.327 > 105 106 Ba 0.87929218421550 0.02249416249909 0.86696257826988 137.327 > 105 107 Ba 0.37929218421550 0.52249416249909 0.86696257826988 137.327 > 105 108 Ba 0.87929218421550 0.52249416249909 0.86696257826988 137.327 > 105 109 Ba 0.12929218421550 0.22750583750091 0.63303742173012 137.327 > 109 110 Ba 0.62929218421550 0.22750583750091 0.63303742173012 137.327 > 109 111 Ba 0.12929218421550 0.72750583750091 0.63303742173012 137.327 > 109 112 Ba 0.62929218421550 0.72750583750091 0.63303742173012 137.327 > 109 113 Ba 0.14174866070699 0.37500000000000 0.87520875281501 137.327 > 113 114 Ba 0.64174866070699 0.37500000000000 0.87520875281501 137.327 > 113 115 Ba 0.14174866070699 0.87500000000000 0.87520875281501 137.327 > 113 116 Ba 0.64174866070699 0.87500000000000 0.87520875281501 137.327 > 113 117 Ba 0.39174866070699 0.37500000000000 0.62479124718499 137.327 > 117 118 Ba 0.89174866070699 0.37500000000000 0.62479124718499 137.327 > 117 119 Ba 0.39174866070699 0.87500000000000 0.62479124718499 137.327 > 117 120 Ba 0.89174866070699 0.87500000000000 0.62479124718499 137.327 > 117 121 Ba 0.35825133929301 0.12500000000000 0.12479124718499 137.327 > 121 122 Ba 0.85825133929301 0.12500000000000 0.12479124718499 137.327 > 121 123 Ba 0.35825133929301 0.62500000000000 0.12479124718499 137.327 > 121 124 Ba 0.85825133929301 0.62500000000000 0.12479124718499 137.327 > 121 125 Ba 0.10825133929301 0.12500000000000 0.37520875281501 137.327 > 125 126 Ba 0.60825133929301 0.12500000000000 0.37520875281501 137.327 > 125 127 Ba 0.10825133929301 0.62500000000000 0.37520875281501 137.327 > 125 128 Ba 0.60825133929301 0.62500000000000 0.37520875281501 137.327 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.0926279 0.0000000 0.0000000 0.0000000 10.3135106 0.0000000 0.0000000 0.0000000 9.9332438 -------------------------- Born effective charges -------------------------- 1 O -3.4801960 -0.0000000 0.0009692 0.0000000 -1.8637405 0.0000000 -0.2966811 0.0000000 -1.1628472 2 O -3.4801960 -0.0000000 -0.0009692 0.0000000 -1.8637405 0.0000000 0.2966811 0.0000000 -1.1628472 3 O -3.4801960 -0.0000000 0.0009692 0.0000000 -1.8637405 0.0000000 -0.2966811 0.0000000 -1.1628472 4 O -3.4801960 -0.0000000 -0.0009692 0.0000000 -1.8637405 0.0000000 0.2966811 0.0000000 -1.1628472 5 As -1.8408941 -0.0000000 0.1052800 0.0000000 -1.9959736 0.0000000 0.2150273 0.0000000 -3.9675907 6 As -1.8408941 -0.0000000 -0.1052800 0.0000000 -1.9959736 0.0000000 -0.2150273 0.0000000 -3.9675907 7 As -1.8408941 -0.0000000 0.1052800 0.0000000 -1.9959736 0.0000000 0.2150273 0.0000000 -3.9675907 8 As -1.8408941 -0.0000000 -0.1052800 0.0000000 -1.9959736 0.0000000 -0.2150273 0.0000000 -3.9675907 9 As -2.0827624 0.3508962 0.1350543 0.6532806 -4.1309041 -0.8670592 0.2380513 -0.8928167 -2.7301277 10 As -2.0827624 0.3508962 -0.1350543 0.6532806 -4.1309041 0.8670592 -0.2380513 0.8928167 -2.7301277 11 As -2.0827624 -0.3508962 0.1350543 -0.6532806 -4.1309041 0.8670592 0.2380513 0.8928167 -2.7301277 12 As -2.0827624 0.3508962 -0.1350543 0.6532806 -4.1309041 0.8670592 -0.2380513 0.8928167 -2.7301277 13 As -2.0827624 0.3508962 0.1350543 0.6532806 -4.1309041 -0.8670592 0.2380513 -0.8928167 -2.7301277 14 As -2.0827624 -0.3508962 -0.1350543 -0.6532806 -4.1309041 -0.8670592 -0.2380513 -0.8928167 -2.7301277 15 As -2.0827624 -0.3508962 0.1350543 -0.6532806 -4.1309041 0.8670592 0.2380513 0.8928167 -2.7301277 16 As -2.0827624 -0.3508962 -0.1350543 -0.6532806 -4.1309041 -0.8670592 -0.2380513 -0.8928167 -2.7301277 17 Nb 1.0754118 -0.0000000 0.2307402 0.0000000 3.2412302 0.0000000 -0.1447019 0.0000000 2.1677152 18 Nb 1.0754118 -0.0000000 0.2307402 0.0000000 3.2412302 0.0000000 -0.1447019 0.0000000 2.1677152 19 Nb 1.0754118 -0.0000000 -0.2307402 0.0000000 3.2412302 0.0000000 0.1447019 0.0000000 2.1677152 20 Nb 1.0754118 -0.0000000 -0.2307402 0.0000000 3.2412302 0.0000000 0.1447019 0.0000000 2.1677152 21 Ba 2.8142370 -0.3938245 0.2740482 -0.0641261 2.5273563 0.4764216 0.1469506 -0.0089299 2.6120613 22 Ba 2.8142370 0.3938245 -0.2740482 0.0641261 2.5273563 0.4764216 -0.1469506 -0.0089299 2.6120613 23 Ba 2.8142370 0.3938245 0.2740482 0.0641261 2.5273563 -0.4764216 0.1469506 0.0089299 2.6120613 24 Ba 2.8142370 -0.3938245 -0.2740482 -0.0641261 2.5273563 -0.4764216 -0.1469506 0.0089299 2.6120613 25 Ba 2.8142370 -0.3938245 0.2740482 -0.0641261 2.5273563 0.4764216 0.1469506 -0.0089299 2.6120613 26 Ba 2.8142370 0.3938245 -0.2740482 0.0641261 2.5273563 0.4764216 -0.1469506 -0.0089299 2.6120613 27 Ba 2.8142370 0.3938245 0.2740482 0.0641261 2.5273563 -0.4764216 0.1469506 0.0089299 2.6120613 28 Ba 2.8142370 -0.3938245 -0.2740482 -0.0641261 2.5273563 -0.4764216 -0.1469506 0.0089299 2.6120613 29 Ba 2.7827290 -0.0000000 -0.4383012 0.0000000 3.8255796 0.0000000 -0.1419929 0.0000000 3.1988555 30 Ba 2.7827290 -0.0000000 0.4383012 0.0000000 3.8255796 0.0000000 0.1419929 0.0000000 3.1988555 31 Ba 2.7827290 -0.0000000 -0.4383012 0.0000000 3.8255796 0.0000000 -0.1419929 0.0000000 3.1988555 32 Ba 2.7827290 -0.0000000 0.4383012 0.0000000 3.8255796 0.0000000 0.1419929 0.0000000 3.1988555 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000004 (xxx) 0.00000004 (xxx) 0.00000004 (xxx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 5 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.41, Number of G-points: 307, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.517 ( 0.000 0.000 0.000) 0.000 0.535 ( 0.000 0.000 0.000) 0.000 1.034 ( 0.000 0.000 0.000) 0.000 1.110 ( 0.000 0.000 0.000) 0.000 1.201 ( 0.000 0.000 0.000) 0.000 1.215 ( 0.000 0.000 0.000) 0.000 1.391 ( 0.000 0.000 0.000) 0.000 1.402 ( 0.000 0.000 0.000) 0.000 1.427 ( 0.000 0.000 0.000) 0.000 1.431 ( 0.000 0.000 0.000) 0.000 1.492 ( 0.000 0.000 0.000) 0.000 1.657 ( 0.000 0.000 0.000) 0.000 1.684 ( 0.000 0.000 0.000) 0.000 1.686 ( 0.000 0.000 0.000) 0.000 1.708 ( 0.000 0.000 0.000) 0.000 1.807 ( 0.000 0.000 0.000) 0.000 1.834 ( 0.000 0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 2.033 ( 0.000 0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.151 ( 0.000 0.000 0.000) 0.000 2.214 ( 0.000 0.000 0.000) 0.000 2.244 ( 0.000 0.000 0.000) 0.000 2.343 ( 0.000 0.000 0.000) 0.000 2.350 ( 0.000 0.000 0.000) 0.000 2.489 ( 0.000 0.000 0.000) 0.000 2.516 ( 0.000 0.000 0.000) 0.000 2.558 ( 0.000 0.000 0.000) 0.000 2.560 ( 0.000 0.000 0.000) 0.000 2.711 ( 0.000 0.000 0.000) 0.000 2.740 ( 0.000 0.000 0.000) 0.000 2.748 ( 0.000 0.000 0.000) 0.000 2.769 ( 0.000 0.000 0.000) 0.000 2.784 ( 0.000 0.000 0.000) 0.000 2.904 ( 0.000 0.000 0.000) 0.000 2.935 ( 0.000 0.000 0.000) 0.000 2.961 ( 0.000 0.000 0.000) 0.000 2.986 ( 0.000 0.000 0.000) 0.000 3.034 ( 0.000 0.000 0.000) 0.000 3.143 ( 0.000 0.000 0.000) 0.000 3.180 ( 0.000 0.000 0.000) 0.000 3.200 ( 0.000 0.000 0.000) 0.000 3.217 ( 0.000 0.000 0.000) 0.000 3.238 ( 0.000 0.000 0.000) 0.000 3.376 ( 0.000 0.000 0.000) 0.000 3.393 ( 0.000 0.000 0.000) 0.000 3.449 ( 0.000 0.000 0.000) 0.000 3.487 ( 0.000 0.000 0.000) 0.000 3.521 ( 0.000 0.000 0.000) 0.000 3.534 ( 0.000 0.000 0.000) 0.000 3.540 ( 0.000 0.000 0.000) 0.000 3.543 ( 0.000 0.000 0.000) 0.000 3.569 ( 0.000 0.000 0.000) 0.000 3.599 ( 0.000 0.000 0.000) 0.000 3.613 ( 0.000 0.000 0.000) 0.000 3.647 ( 0.000 0.000 0.000) 0.000 3.668 ( 0.000 0.000 0.000) 0.000 3.759 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 3.930 ( 0.000 0.000 0.000) 0.000 3.948 ( 0.000 0.000 0.000) 0.000 4.011 ( 0.000 0.000 0.000) 0.000 4.013 ( 0.000 0.000 0.000) 0.000 4.053 ( 0.000 0.000 0.000) 0.000 4.083 ( 0.000 0.000 0.000) 0.000 4.558 ( 0.000 0.000 0.000) 0.000 4.587 ( 0.000 0.000 0.000) 0.000 4.647 ( 0.000 0.000 0.000) 0.000 4.692 ( 0.000 0.000 0.000) 0.000 7.607 ( 0.000 0.000 0.000) 0.000 7.621 ( 0.000 0.000 0.000) 0.000 7.636 ( 0.000 0.000 0.000) 0.000 7.660 ( 0.000 0.000 0.000) 0.000 7.893 ( 0.000 0.000 0.000) 0.000 8.036 ( 0.000 0.000 0.000) 0.000 8.108 ( 0.000 0.000 0.000) 0.000 8.312 ( 0.000 0.000 0.000) 0.000 8.342 ( 0.000 0.000 0.000) 0.000 8.386 ( 0.000 0.000 0.000) 0.000 8.453 ( 0.000 0.000 0.000) 0.000 8.497 ( 0.000 0.000 0.000) 0.000 9.242 ( 0.000 0.000 0.000) 0.000 9.423 ( 0.000 0.000 0.000) 0.000 9.554 ( 0.000 0.000 0.000) 0.000 9.885 ( 0.000 0.000 0.000) 0.000 10.020 ( 0.000 0.000 0.000) 0.000 10.146 ( 0.000 0.000 0.000) 0.000 10.176 ( 0.000 0.000 0.000) 0.000 10.435 ( 0.000 0.000 0.000) 0.000 19.380 ( 0.000 0.000 0.000) 0.000 19.389 ( 0.000 0.000 0.000) 0.000 19.445 ( 0.000 0.000 0.000) 0.000 19.515 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.333 ( 14.690 0.000 0.000) 14.690 0.386 ( 17.831 0.000 0.000) 17.831 0.601 ( 5.597 0.000 0.000) 5.597 0.788 ( 22.878 0.000 0.000) 22.878 0.883 ( 37.276 0.000 0.000) 37.276 1.192 ( 6.572 0.000 0.000) 6.572 1.278 ( 19.248 0.000 0.000) 19.248 1.302 ( 10.091 0.000 0.000) 10.091 1.406 ( 13.962 0.000 0.000) 13.962 1.480 ( 6.953 0.000 0.000) 6.953 1.513 ( 6.978 0.000 0.000) 6.978 1.538 ( 5.100 0.000 0.000) 5.100 1.546 ( 10.120 0.000 0.000) 10.120 1.594 ( 15.606 0.000 0.000) 15.606 1.686 ( 1.131 0.000 0.000) 1.131 1.736 ( 3.725 0.000 0.000) 3.725 1.777 ( 10.679 0.000 0.000) 10.679 1.778 ( 5.572 0.000 0.000) 5.572 1.845 ( 1.194 0.000 0.000) 1.194 1.941 ( 11.564 0.000 0.000) 11.564 2.063 ( 3.231 0.000 0.000) 3.231 2.067 ( 8.787 0.000 0.000) 8.787 2.068 ( -4.677 0.000 0.000) 4.677 2.148 ( 4.035 0.000 0.000) 4.035 2.246 ( 3.082 0.000 0.000) 3.082 2.319 ( 4.348 0.000 0.000) 4.348 2.364 ( 2.355 0.000 0.000) 2.355 2.405 ( -4.466 0.000 0.000) 4.466 2.406 ( 5.400 0.000 0.000) 5.400 2.517 ( -3.350 0.000 0.000) 3.350 2.578 ( 2.869 0.000 0.000) 2.869 2.602 ( 3.422 0.000 0.000) 3.422 2.708 ( -1.909 0.000 0.000) 1.909 2.738 ( -0.704 0.000 0.000) 0.704 2.756 ( -1.070 0.000 0.000) 1.070 2.769 ( 1.867 0.000 0.000) 1.867 2.800 ( 1.417 0.000 0.000) 1.417 2.847 ( -2.037 0.000 0.000) 2.037 2.961 ( -0.132 0.000 0.000) 0.132 2.973 ( -2.448 0.000 0.000) 2.448 3.015 ( 1.195 0.000 0.000) 1.195 3.105 ( 3.805 0.000 0.000) 3.805 3.134 ( -2.357 0.000 0.000) 2.357 3.144 ( -5.744 0.000 0.000) 5.744 3.146 ( -2.349 0.000 0.000) 2.349 3.165 ( -0.365 0.000 0.000) 0.365 3.301 ( 2.144 0.000 0.000) 2.144 3.362 ( -6.428 0.000 0.000) 6.428 3.390 ( 0.457 0.000 0.000) 0.457 3.431 ( -3.731 0.000 0.000) 3.731 3.452 ( 2.765 0.000 0.000) 2.765 3.487 ( -3.125 0.000 0.000) 3.125 3.503 ( -0.545 0.000 0.000) 0.545 3.527 ( 0.138 0.000 0.000) 0.138 3.602 ( 3.866 0.000 0.000) 3.866 3.606 ( 0.104 0.000 0.000) 0.104 3.631 ( 0.976 0.000 0.000) 0.976 3.634 ( 3.767 0.000 0.000) 3.767 3.711 ( 2.949 0.000 0.000) 2.949 3.727 ( -3.023 0.000 0.000) 3.023 3.792 ( -2.243 0.000 0.000) 2.243 3.899 ( -3.591 0.000 0.000) 3.591 3.967 ( 1.780 0.000 0.000) 1.780 4.007 ( -0.073 0.000 0.000) 0.073 4.021 ( 0.877 0.000 0.000) 0.877 4.079 ( 2.148 0.000 0.000) 2.148 4.108 ( 2.131 0.000 0.000) 2.131 4.168 ( -3.497 0.000 0.000) 3.497 4.582 ( 2.146 0.000 0.000) 2.146 4.635 ( -0.790 0.000 0.000) 0.790 4.691 ( -0.080 0.000 0.000) 0.080 4.992 ( -3.292 0.000 0.000) 3.292 7.612 ( 0.423 0.000 0.000) 0.423 7.630 ( 0.340 0.000 0.000) 0.340 7.638 ( 0.105 0.000 0.000) 0.105 7.660 ( -0.011 0.000 0.000) 0.011 7.905 ( 1.032 0.000 0.000) 1.032 8.038 ( 0.194 0.000 0.000) 0.194 8.136 ( 2.508 0.000 0.000) 2.508 8.319 ( 0.605 0.000 0.000) 0.605 8.352 ( 0.929 0.000 0.000) 0.929 8.387 ( 0.194 0.000 0.000) 0.194 8.480 ( 2.336 0.000 0.000) 2.336 8.517 ( 1.773 0.000 0.000) 1.773 9.238 ( -0.275 0.000 0.000) 0.275 9.430 ( 0.735 0.000 0.000) 0.735 9.524 ( -2.722 0.000 0.000) 2.722 9.854 ( -3.649 0.000 0.000) 3.649 10.004 ( -1.354 0.000 0.000) 1.354 10.118 ( -2.441 0.000 0.000) 2.441 10.156 ( -1.668 0.000 0.000) 1.668 10.390 ( -4.014 0.000 0.000) 4.014 19.389 ( 0.826 0.000 0.000) 0.826 19.402 ( 1.154 0.000 0.000) 1.154 19.539 ( 2.085 0.000 0.000) 2.085 19.879 ( -2.305 0.000 0.000) 2.305 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 10.648 0.000 0.000) 10.648 0.732 ( 5.716 0.000 0.000) 5.716 0.752 ( 16.221 0.000 0.000) 16.221 1.187 ( 12.983 0.000 0.000) 12.983 1.348 ( 7.469 0.000 0.000) 7.469 1.531 ( 8.224 0.000 0.000) 8.224 1.597 ( 4.726 0.000 0.000) 4.726 1.642 ( 10.684 0.000 0.000) 10.684 1.670 ( 33.845 0.000 0.000) 33.845 1.684 ( 9.305 0.000 0.000) 9.305 1.725 ( 2.180 0.000 0.000) 2.180 1.727 ( 9.280 0.000 0.000) 9.280 1.745 ( 15.406 0.000 0.000) 15.406 1.788 ( 10.222 0.000 0.000) 10.222 1.840 ( 5.476 0.000 0.000) 5.476 1.903 ( 5.938 0.000 0.000) 5.938 1.904 ( 8.927 0.000 0.000) 8.927 1.943 ( 10.686 0.000 0.000) 10.686 2.058 ( 13.821 0.000 0.000) 13.821 2.062 ( 8.313 0.000 0.000) 8.313 2.164 ( 5.388 0.000 0.000) 5.388 2.214 ( 11.387 0.000 0.000) 11.387 2.243 ( 4.650 0.000 0.000) 4.650 2.297 ( 12.576 0.000 0.000) 12.576 2.324 ( -2.771 0.000 0.000) 2.771 2.350 ( 6.651 0.000 0.000) 6.651 2.400 ( 1.060 0.000 0.000) 1.060 2.455 ( 5.673 0.000 0.000) 5.673 2.458 ( 1.112 0.000 0.000) 1.112 2.583 ( 10.608 0.000 0.000) 10.608 2.624 ( 0.832 0.000 0.000) 0.832 2.627 ( -4.612 0.000 0.000) 4.612 2.672 ( 2.197 0.000 0.000) 2.197 2.693 ( -3.036 0.000 0.000) 3.036 2.728 ( -1.145 0.000 0.000) 1.145 2.817 ( 2.166 0.000 0.000) 2.166 2.834 ( 1.522 0.000 0.000) 1.522 2.840 ( 0.181 0.000 0.000) 0.181 2.913 ( -2.966 0.000 0.000) 2.966 2.955 ( -0.485 0.000 0.000) 0.485 3.018 ( -4.864 0.000 0.000) 4.864 3.024 ( -0.519 0.000 0.000) 0.519 3.038 ( -6.017 0.000 0.000) 6.017 3.101 ( -2.296 0.000 0.000) 2.296 3.134 ( -4.175 0.000 0.000) 4.175 3.165 ( 1.612 0.000 0.000) 1.612 3.216 ( -6.477 0.000 0.000) 6.477 3.276 ( -3.951 0.000 0.000) 3.951 3.367 ( -1.687 0.000 0.000) 1.687 3.392 ( -1.005 0.000 0.000) 1.005 3.432 ( -1.060 0.000 0.000) 1.060 3.477 ( 0.439 0.000 0.000) 0.439 3.551 ( 4.244 0.000 0.000) 4.244 3.568 ( -0.192 0.000 0.000) 0.192 3.582 ( -3.504 0.000 0.000) 3.504 3.616 ( -1.985 0.000 0.000) 1.985 3.648 ( -1.380 0.000 0.000) 1.380 3.671 ( 2.219 0.000 0.000) 2.219 3.711 ( 3.182 0.000 0.000) 3.182 3.723 ( -3.759 0.000 0.000) 3.759 3.764 ( 1.749 0.000 0.000) 1.749 3.815 ( -2.850 0.000 0.000) 2.850 3.982 ( -2.683 0.000 0.000) 2.683 4.017 ( 2.639 0.000 0.000) 2.639 4.049 ( 1.556 0.000 0.000) 1.556 4.058 ( -6.552 0.000 0.000) 6.552 4.133 ( 2.650 0.000 0.000) 2.650 4.159 ( 2.262 0.000 0.000) 2.262 4.629 ( 0.477 0.000 0.000) 0.477 4.642 ( 3.285 0.000 0.000) 3.285 4.688 ( -0.232 0.000 0.000) 0.232 4.902 ( -4.740 0.000 0.000) 4.740 7.622 ( 0.481 0.000 0.000) 0.481 7.639 ( 0.015 0.000 0.000) 0.015 7.641 ( 0.601 0.000 0.000) 0.601 7.660 ( 0.010 0.000 0.000) 0.010 7.938 ( 1.968 0.000 0.000) 1.968 8.039 ( -0.288 0.000 0.000) 0.288 8.204 ( 3.536 0.000 0.000) 3.536 8.331 ( 0.250 0.000 0.000) 0.250 8.377 ( 1.288 0.000 0.000) 1.288 8.396 ( 0.577 0.000 0.000) 0.577 8.540 ( 2.946 0.000 0.000) 2.946 8.564 ( 2.307 0.000 0.000) 2.307 9.239 ( 0.623 0.000 0.000) 0.623 9.446 ( -4.403 0.000 0.000) 4.403 9.459 ( 2.100 0.000 0.000) 2.100 9.751 ( -5.645 0.000 0.000) 5.645 9.972 ( -1.429 0.000 0.000) 1.429 10.052 ( -3.479 0.000 0.000) 3.479 10.117 ( -1.591 0.000 0.000) 1.591 10.280 ( -5.823 0.000 0.000) 5.823 19.412 ( 1.241 0.000 0.000) 1.241 19.430 ( 1.184 0.000 0.000) 1.184 19.595 ( 2.952 0.000 0.000) 2.952 19.814 ( -3.604 0.000 0.000) 3.604 ======================= Grid point 3 (4/36) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 4.847 0.000 0.000) 4.847 0.812 ( 1.263 0.000 0.000) 1.263 1.065 ( 12.820 0.000 0.000) 12.820 1.267 ( -4.729 0.000 0.000) 4.729 1.495 ( 6.031 0.000 0.000) 6.031 1.586 ( -1.879 0.000 0.000) 1.879 1.687 ( 3.461 0.000 0.000) 3.461 1.736 ( -0.975 0.000 0.000) 0.975 1.815 ( 3.390 0.000 0.000) 3.390 1.820 ( 6.580 0.000 0.000) 6.580 1.839 ( 1.412 0.000 0.000) 1.412 1.893 ( 0.610 0.000 0.000) 0.610 1.988 ( 6.162 0.000 0.000) 6.162 1.990 ( 6.528 0.000 0.000) 6.528 2.018 ( 3.276 0.000 0.000) 3.276 2.020 ( 3.505 0.000 0.000) 3.505 2.185 ( 6.515 0.000 0.000) 6.515 2.239 ( 0.329 0.000 0.000) 0.329 2.278 ( 11.536 0.000 0.000) 11.536 2.291 ( 7.393 0.000 0.000) 7.393 2.333 ( 6.007 0.000 0.000) 6.007 2.339 ( 21.621 0.000 0.000) 21.621 2.359 ( 6.303 0.000 0.000) 6.303 2.381 ( -0.452 0.000 0.000) 0.452 2.405 ( 3.808 0.000 0.000) 3.808 2.449 ( 2.941 0.000 0.000) 2.941 2.516 ( -2.390 0.000 0.000) 2.390 2.535 ( -0.837 0.000 0.000) 0.837 2.544 ( 7.100 0.000 0.000) 7.100 2.546 ( -6.434 0.000 0.000) 6.434 2.569 ( 2.881 0.000 0.000) 2.881 2.650 ( -3.740 0.000 0.000) 3.740 2.682 ( 0.779 0.000 0.000) 0.779 2.691 ( 0.164 0.000 0.000) 0.164 2.807 ( -3.148 0.000 0.000) 3.148 2.828 ( 5.494 0.000 0.000) 5.494 2.848 ( 2.236 0.000 0.000) 2.236 2.875 ( -0.194 0.000 0.000) 0.194 2.878 ( -8.674 0.000 0.000) 8.674 2.924 ( -3.034 0.000 0.000) 3.034 2.938 ( 10.777 0.000 0.000) 10.777 2.986 ( -2.932 0.000 0.000) 2.932 2.991 ( 1.976 0.000 0.000) 1.976 2.994 ( -5.954 0.000 0.000) 5.954 3.044 ( -2.715 0.000 0.000) 2.715 3.125 ( -1.159 0.000 0.000) 1.159 3.153 ( -4.721 0.000 0.000) 4.721 3.173 ( -4.743 0.000 0.000) 4.743 3.347 ( -0.543 0.000 0.000) 0.543 3.361 ( -1.469 0.000 0.000) 1.469 3.436 ( 0.663 0.000 0.000) 0.663 3.445 ( -2.963 0.000 0.000) 2.963 3.482 ( -2.399 0.000 0.000) 2.399 3.489 ( -3.701 0.000 0.000) 3.701 3.595 ( 1.353 0.000 0.000) 1.353 3.641 ( 3.610 0.000 0.000) 3.610 3.654 ( -2.735 0.000 0.000) 2.735 3.689 ( -0.697 0.000 0.000) 0.697 3.721 ( 4.215 0.000 0.000) 4.215 3.763 ( 1.662 0.000 0.000) 1.662 3.779 ( -1.368 0.000 0.000) 1.368 3.782 ( -0.077 0.000 0.000) 0.077 3.909 ( -3.072 0.000 0.000) 3.072 3.921 ( -4.826 0.000 0.000) 4.826 4.065 ( 1.514 0.000 0.000) 1.514 4.075 ( 0.563 0.000 0.000) 0.563 4.180 ( 1.547 0.000 0.000) 1.547 4.191 ( 0.560 0.000 0.000) 0.560 4.652 ( 1.386 0.000 0.000) 1.386 4.677 ( -0.872 0.000 0.000) 0.872 4.718 ( 3.738 0.000 0.000) 3.738 4.803 ( -4.363 0.000 0.000) 4.363 7.631 ( 0.363 0.000 0.000) 0.363 7.637 ( -0.198 0.000 0.000) 0.198 7.653 ( 0.477 0.000 0.000) 0.477 7.659 ( -0.136 0.000 0.000) 0.136 7.983 ( 2.139 0.000 0.000) 2.139 8.022 ( -1.356 0.000 0.000) 1.356 8.275 ( 2.936 0.000 0.000) 2.936 8.321 ( -1.276 0.000 0.000) 1.276 8.400 ( 0.740 0.000 0.000) 0.740 8.406 ( 0.207 0.000 0.000) 0.207 8.592 ( 1.634 0.000 0.000) 1.634 8.601 ( 0.834 0.000 0.000) 0.834 9.273 ( 2.647 0.000 0.000) 2.647 9.349 ( -4.338 0.000 0.000) 4.338 9.524 ( 4.037 0.000 0.000) 4.037 9.628 ( -5.584 0.000 0.000) 5.584 9.956 ( 0.206 0.000 0.000) 0.206 9.985 ( -2.463 0.000 0.000) 2.463 10.107 ( 0.972 0.000 0.000) 0.972 10.165 ( -4.414 0.000 0.000) 4.414 19.437 ( 0.905 0.000 0.000) 0.905 19.445 ( 0.175 0.000 0.000) 0.175 19.661 ( 3.242 0.000 0.000) 3.242 19.734 ( -3.668 0.000 0.000) 3.668 ======================= Grid point 7 (5/36) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.232 ( 0.000 15.199 0.000) 15.199 0.268 ( 0.000 16.232 0.000) 16.232 0.608 ( 0.000 8.936 0.000) 8.936 0.752 ( 0.000 40.179 0.000) 40.179 0.840 ( 0.000 23.173 0.000) 23.173 0.992 ( 0.000 2.149 0.000) 2.149 1.173 ( 0.000 -10.510 0.000) 10.510 1.222 ( 0.000 -10.634 0.000) 10.634 1.255 ( 0.000 -0.620 0.000) 0.620 1.318 ( 0.000 14.771 0.000) 14.771 1.392 ( 0.000 2.120 0.000) 2.120 1.482 ( 0.000 -0.828 0.000) 0.828 1.506 ( 0.000 6.058 0.000) 6.058 1.541 ( 0.000 4.436 0.000) 4.436 1.658 ( 0.000 -2.065 0.000) 2.065 1.724 ( 0.000 4.721 0.000) 4.721 1.740 ( 0.000 6.160 0.000) 6.160 1.782 ( 0.000 7.949 0.000) 7.949 1.827 ( 0.000 0.264 0.000) 0.264 1.852 ( 0.000 4.669 0.000) 4.669 1.944 ( 0.000 -1.884 0.000) 1.884 2.097 ( 0.000 5.041 0.000) 5.041 2.102 ( 0.000 0.033 0.000) 0.033 2.148 ( 0.000 -0.395 0.000) 0.395 2.168 ( 0.000 -3.324 0.000) 3.324 2.279 ( 0.000 2.542 0.000) 2.542 2.313 ( 0.000 -3.644 0.000) 3.644 2.319 ( 0.000 -2.336 0.000) 2.336 2.431 ( 0.000 -9.234 0.000) 9.234 2.451 ( 0.000 -5.137 0.000) 5.137 2.619 ( 0.000 4.691 0.000) 4.691 2.727 ( 0.000 -1.337 0.000) 1.337 2.734 ( 0.000 -9.345 0.000) 9.345 2.745 ( 0.000 5.687 0.000) 5.687 2.755 ( 0.000 -1.233 0.000) 1.233 2.778 ( 0.000 -4.742 0.000) 4.742 2.816 ( 0.000 2.060 0.000) 2.060 2.868 ( 0.000 -4.044 0.000) 4.044 2.934 ( 0.000 -1.692 0.000) 1.692 2.965 ( 0.000 -11.184 0.000) 11.184 2.976 ( 0.000 0.785 0.000) 0.785 2.991 ( 0.000 -2.994 0.000) 2.994 3.025 ( 0.000 -1.153 0.000) 1.153 3.124 ( 0.000 -5.779 0.000) 5.779 3.260 ( 0.000 2.488 0.000) 2.488 3.265 ( 0.000 -0.544 0.000) 0.544 3.336 ( 0.000 5.850 0.000) 5.850 3.384 ( 0.000 1.446 0.000) 1.446 3.397 ( 0.000 0.449 0.000) 0.449 3.445 ( 0.000 -0.429 0.000) 0.429 3.497 ( 0.000 0.901 0.000) 0.901 3.512 ( 0.000 -1.960 0.000) 1.960 3.520 ( 0.000 -0.090 0.000) 0.090 3.530 ( 0.000 -0.468 0.000) 0.468 3.549 ( 0.000 0.559 0.000) 0.559 3.595 ( 0.000 -1.643 0.000) 1.643 3.613 ( 0.000 1.564 0.000) 1.564 3.656 ( 0.000 0.544 0.000) 0.544 3.683 ( 0.000 1.012 0.000) 1.012 3.736 ( 0.000 -2.071 0.000) 2.071 3.859 ( 0.000 1.493 0.000) 1.493 3.862 ( 0.000 3.153 0.000) 3.153 3.890 ( 0.000 -3.555 0.000) 3.555 3.903 ( 0.000 -2.329 0.000) 2.329 4.060 ( 0.000 4.756 0.000) 4.756 4.077 ( 0.000 4.546 0.000) 4.546 4.114 ( 0.000 2.614 0.000) 2.614 4.259 ( 0.000 -0.537 0.000) 0.537 4.563 ( 0.000 0.569 0.000) 0.569 4.602 ( 0.000 1.575 0.000) 1.575 4.634 ( 0.000 -1.289 0.000) 1.289 4.687 ( 0.000 -0.609 0.000) 0.609 7.606 ( 0.000 -0.150 0.000) 0.150 7.614 ( 0.000 -0.601 0.000) 0.601 7.637 ( 0.000 0.040 0.000) 0.040 7.655 ( 0.000 -0.524 0.000) 0.524 7.911 ( 0.000 1.945 0.000) 1.945 8.048 ( 0.000 1.486 0.000) 1.486 8.084 ( 0.000 -2.475 0.000) 2.475 8.261 ( 0.000 -4.667 0.000) 4.667 8.382 ( 0.000 4.045 0.000) 4.045 8.408 ( 0.000 2.291 0.000) 2.291 8.519 ( 0.000 1.358 0.000) 1.358 8.533 ( 0.000 -0.904 0.000) 0.904 9.252 ( 0.000 1.185 0.000) 1.185 9.398 ( 0.000 -2.578 0.000) 2.578 9.572 ( 0.000 1.985 0.000) 1.985 9.830 ( 0.000 -5.336 0.000) 5.336 10.067 ( 0.000 4.683 0.000) 4.683 10.193 ( 0.000 1.500 0.000) 1.500 10.481 ( 0.000 4.376 0.000) 4.376 10.634 ( 0.000 -0.282 0.000) 0.282 19.388 ( 0.000 0.893 0.000) 0.893 19.391 ( 0.000 0.310 0.000) 0.310 19.437 ( 0.000 -0.852 0.000) 0.852 19.497 ( 0.000 -1.872 0.000) 1.872 ======================= Grid point 8 (6/36) ======================= q-point: ( 0.14 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( 15.553 8.323 0.000) 17.640 0.688 ( 15.211 19.473 0.000) 24.709 0.863 ( 18.129 8.348 0.000) 19.958 0.896 ( 4.919 23.900 0.000) 24.401 0.990 ( 26.725 16.944 0.000) 31.644 1.169 ( 10.001 1.310 0.000) 10.087 1.272 ( 9.531 -8.070 0.000) 12.489 1.319 ( 13.176 -4.272 0.000) 13.852 1.441 ( 14.465 -2.350 0.000) 14.654 1.485 ( 12.429 9.314 0.000) 15.532 1.488 ( 8.148 2.991 0.000) 8.680 1.545 ( 4.164 2.410 0.000) 4.811 1.622 ( 10.972 3.379 0.000) 11.481 1.622 ( 8.284 3.206 0.000) 8.882 1.752 ( 7.183 -2.143 0.000) 7.496 1.757 ( 2.061 6.795 0.000) 7.101 1.814 ( 8.231 3.118 0.000) 8.801 1.824 ( 3.954 6.492 0.000) 7.602 1.838 ( 1.238 1.352 0.000) 1.833 1.936 ( 7.185 2.199 0.000) 7.513 2.046 ( 8.496 -2.019 0.000) 8.733 2.091 ( -3.464 1.964 0.000) 3.982 2.126 ( 3.893 3.404 0.000) 5.171 2.159 ( 4.404 2.097 0.000) 4.878 2.208 ( 4.133 -3.037 0.000) 5.129 2.301 ( 0.514 0.083 0.000) 0.520 2.350 ( 3.565 -2.741 0.000) 4.497 2.386 ( 5.979 -1.930 0.000) 6.283 2.421 ( -0.780 -7.620 0.000) 7.660 2.480 ( 1.555 -2.359 0.000) 2.825 2.601 ( -6.820 3.318 0.000) 7.584 2.631 ( 1.060 2.746 0.000) 2.943 2.706 ( -4.774 -10.356 0.000) 11.404 2.729 ( -0.767 -2.232 0.000) 2.360 2.747 ( -1.276 0.198 0.000) 1.291 2.765 ( 1.911 -0.197 0.000) 1.921 2.829 ( -1.208 2.009 0.000) 2.344 2.833 ( 1.287 2.497 0.000) 2.809 2.910 ( 0.644 -1.809 0.000) 1.920 2.962 ( -1.092 -1.210 0.000) 1.630 2.984 ( 1.431 -9.002 0.000) 9.115 2.998 ( -0.242 -2.947 0.000) 2.957 3.015 ( 0.369 -0.099 0.000) 0.382 3.097 ( -2.435 -4.548 0.000) 5.159 3.231 ( -0.622 3.150 0.000) 3.211 3.273 ( -4.829 4.828 0.000) 6.829 3.312 ( 1.657 0.506 0.000) 1.733 3.366 ( -5.990 0.247 0.000) 5.995 3.393 ( 0.761 0.801 0.000) 1.104 3.428 ( -4.281 0.000 0.000) 4.281 3.444 ( 2.495 -0.732 0.000) 2.600 3.478 ( -3.703 -0.801 0.000) 3.789 3.517 ( -0.181 -0.020 0.000) 0.182 3.552 ( -0.568 1.890 0.000) 1.974 3.577 ( 1.002 -0.799 0.000) 1.282 3.618 ( 1.017 -1.175 0.000) 1.554 3.621 ( 3.789 -1.095 0.000) 3.944 3.653 ( 3.017 2.957 0.000) 4.224 3.709 ( -2.439 -1.813 0.000) 3.039 3.726 ( 3.057 1.123 0.000) 3.256 3.841 ( -1.619 4.415 0.000) 4.703 3.874 ( -1.628 -1.901 0.000) 2.502 3.929 ( 1.553 -2.938 0.000) 3.323 3.980 ( 3.272 -3.945 0.000) 5.125 4.058 ( -1.160 3.965 0.000) 4.131 4.078 ( 1.373 2.960 0.000) 3.263 4.128 ( 1.039 1.631 0.000) 1.934 4.212 ( -3.479 2.002 0.000) 4.014 4.585 ( 1.944 0.306 0.000) 1.968 4.627 ( -0.424 -0.829 0.000) 0.931 4.680 ( 0.256 -1.340 0.000) 1.364 4.763 ( 5.948 -11.085 0.000) 12.580 7.609 ( 0.377 -0.168 0.000) 0.413 7.621 ( 0.535 -0.670 0.000) 0.857 7.638 ( 0.124 0.063 0.000) 0.139 7.656 ( 0.056 -0.450 0.000) 0.453 7.922 ( 1.057 1.956 0.000) 2.224 8.050 ( 0.192 1.489 0.000) 1.501 8.108 ( 2.128 -2.864 0.000) 3.568 8.268 ( 0.572 -4.730 0.000) 4.765 8.395 ( 1.080 4.185 0.000) 4.322 8.424 ( 1.030 2.777 0.000) 2.962 8.523 ( 0.282 1.596 0.000) 1.620 8.537 ( 1.642 1.256 0.000) 2.068 9.249 ( -0.136 1.347 0.000) 1.354 9.404 ( 0.678 -2.652 0.000) 2.737 9.542 ( -2.698 2.020 0.000) 3.371 9.797 ( -3.114 -5.206 0.000) 6.066 10.049 ( -1.626 4.381 0.000) 4.673 10.172 ( -1.879 1.277 0.000) 2.272 10.362 ( -13.751 13.048 0.000) 18.956 10.430 ( -4.873 3.802 0.000) 6.180 19.398 ( 0.940 1.036 0.000) 1.398 19.407 ( 1.434 0.661 0.000) 1.579 19.520 ( 1.952 -2.038 0.000) 2.822 19.645 ( 8.613 -13.332 0.000) 15.872 ======================= Grid point 9 (7/36) ======================= q-point: ( 0.29 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( 15.329 5.328 0.000) 16.229 0.903 ( 7.914 25.420 0.000) 26.624 1.011 ( 4.957 24.870 0.000) 25.359 1.225 ( 11.954 4.366 0.000) 12.726 1.324 ( 7.143 -4.183 0.000) 8.277 1.532 ( 13.124 2.291 0.000) 13.322 1.575 ( 13.654 -2.600 0.000) 13.899 1.630 ( 4.569 3.045 0.000) 5.490 1.654 ( 12.575 -3.781 0.000) 13.131 1.674 ( 14.233 -5.055 0.000) 15.104 1.766 ( 4.814 4.159 0.000) 6.362 1.787 ( 12.448 4.976 0.000) 13.405 1.820 ( 15.153 5.914 0.000) 16.266 1.828 ( 10.197 5.538 0.000) 11.604 1.866 ( 7.275 1.959 0.000) 7.534 1.886 ( 4.700 -1.390 0.000) 4.901 1.942 ( 10.131 5.718 0.000) 11.633 1.989 ( 10.805 3.304 0.000) 11.299 2.041 ( 10.739 -3.100 0.000) 11.178 2.081 ( 5.729 2.656 0.000) 6.315 2.112 ( 8.891 -0.874 0.000) 8.934 2.217 ( 6.830 -1.615 0.000) 7.018 2.247 ( 5.446 -0.988 0.000) 5.535 2.291 ( -0.655 -1.012 0.000) 1.206 2.309 ( 10.503 2.460 0.000) 10.787 2.372 ( -3.265 -3.683 0.000) 4.922 2.375 ( 10.408 1.542 0.000) 10.521 2.459 ( 6.168 -1.266 0.000) 6.297 2.494 ( 1.113 2.109 0.000) 2.385 2.543 ( 6.897 -4.258 0.000) 8.106 2.574 ( -0.060 -4.942 0.000) 4.942 2.638 ( -0.795 -2.072 0.000) 2.219 2.647 ( -0.491 -1.104 0.000) 1.208 2.677 ( -3.665 -2.955 0.000) 4.709 2.734 ( 3.121 1.540 0.000) 3.480 2.807 ( 1.308 -1.278 0.000) 1.829 2.813 ( -0.686 -2.377 0.000) 2.474 2.858 ( 0.764 2.522 0.000) 2.635 2.892 ( -2.842 -1.293 0.000) 3.123 2.953 ( 1.116 -0.615 0.000) 1.274 2.995 ( -0.723 -3.855 0.000) 3.922 2.998 ( -1.810 -2.776 0.000) 3.314 3.012 ( -1.200 -1.666 0.000) 2.053 3.029 ( -2.188 -0.362 0.000) 2.218 3.158 ( -6.124 2.009 0.000) 6.445 3.216 ( -1.056 2.475 0.000) 2.691 3.235 ( -5.510 1.583 0.000) 5.733 3.282 ( -3.951 0.475 0.000) 3.979 3.356 ( -1.511 -1.022 0.000) 1.824 3.396 ( -1.227 0.587 0.000) 1.361 3.410 ( -1.691 -1.936 0.000) 2.570 3.471 ( 0.610 -0.630 0.000) 0.877 3.558 ( 1.545 0.562 0.000) 1.644 3.560 ( -3.351 -1.494 0.000) 3.669 3.589 ( 3.640 1.545 0.000) 3.955 3.602 ( -2.197 -0.981 0.000) 2.406 3.648 ( -1.634 -0.716 0.000) 1.784 3.706 ( 3.239 -0.656 0.000) 3.304 3.714 ( 2.221 3.218 0.000) 3.910 3.780 ( -3.563 5.624 0.000) 6.657 3.783 ( 1.961 1.560 0.000) 2.506 3.822 ( -2.553 0.755 0.000) 2.662 3.939 ( -1.382 -3.577 0.000) 3.835 3.999 ( -2.054 -3.562 0.000) 4.112 4.049 ( 0.623 2.486 0.000) 2.562 4.090 ( -0.846 2.150 0.000) 2.310 4.151 ( -0.448 1.330 0.000) 1.404 4.154 ( 1.305 -0.605 0.000) 1.439 4.629 ( 0.726 -0.021 0.000) 0.726 4.639 ( 2.927 -0.317 0.000) 2.944 4.681 ( -0.024 -0.666 0.000) 0.666 4.804 ( -0.935 -7.982 0.000) 8.037 7.620 ( 0.547 -0.151 0.000) 0.567 7.635 ( 0.738 -0.523 0.000) 0.904 7.640 ( 0.032 0.109 0.000) 0.114 7.657 ( 0.058 -0.325 0.000) 0.330 7.955 ( 1.928 1.957 0.000) 2.747 8.051 ( -0.257 1.532 0.000) 1.553 8.167 ( 3.113 -3.707 0.000) 4.841 8.279 ( 0.256 -4.849 0.000) 4.856 8.424 ( 1.481 4.525 0.000) 4.761 8.443 ( 0.787 4.145 0.000) 4.219 8.557 ( 2.463 1.195 0.000) 2.738 8.581 ( 2.139 1.023 0.000) 2.371 9.254 ( 0.812 1.732 0.000) 1.912 9.431 ( 1.998 -2.843 0.000) 3.475 9.464 ( -4.334 2.106 0.000) 4.818 9.706 ( -5.126 -4.480 0.000) 6.807 10.009 ( -1.719 3.741 0.000) 4.117 10.127 ( -1.856 0.763 0.000) 2.007 10.148 ( -7.228 8.352 0.000) 11.046 10.303 ( -6.607 1.956 0.000) 6.891 19.424 ( 1.371 1.338 0.000) 1.916 19.441 ( 1.419 1.335 0.000) 1.949 19.572 ( 2.746 -2.415 0.000) 3.657 19.720 ( -0.042 -8.383 0.000) 8.383 ======================= Grid point 10 (8/36) ======================= q-point: ( 0.43 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 4.045 23.701 0.000) 24.044 1.057 ( 3.923 17.371 0.000) 17.809 1.113 ( 9.174 10.748 0.000) 14.131 1.294 ( -4.582 3.529 0.000) 5.783 1.475 ( 6.551 -3.256 0.000) 7.315 1.581 ( -2.854 -1.355 0.000) 3.159 1.719 ( 3.482 2.989 0.000) 4.589 1.767 ( -0.761 2.750 0.000) 2.853 1.803 ( 7.494 0.011 0.000) 7.494 1.847 ( 3.337 1.841 0.000) 3.811 1.911 ( 1.311 4.971 0.000) 5.141 1.919 ( 2.628 1.890 0.000) 3.237 1.954 ( 6.067 -1.578 0.000) 6.269 1.975 ( 3.472 -1.829 0.000) 3.924 2.032 ( 5.495 3.191 0.000) 6.354 2.045 ( 3.399 3.572 0.000) 4.931 2.188 ( 2.785 -0.381 0.000) 2.811 2.193 ( 3.183 -4.694 0.000) 5.672 2.234 ( 11.270 -3.357 0.000) 11.759 2.266 ( 4.671 -2.087 0.000) 5.117 2.317 ( 7.932 0.084 0.000) 7.933 2.348 ( 2.821 -3.413 0.000) 4.428 2.356 ( 6.648 -0.783 0.000) 6.694 2.392 ( 3.004 -1.418 0.000) 3.322 2.403 ( 14.593 2.580 0.000) 14.820 2.448 ( 2.681 -2.134 0.000) 3.427 2.486 ( -1.513 -2.235 0.000) 2.699 2.520 ( -2.665 -1.408 0.000) 3.014 2.551 ( -1.983 0.643 0.000) 2.085 2.566 ( 4.997 1.113 0.000) 5.119 2.587 ( -0.240 -2.157 0.000) 2.170 2.606 ( -2.441 -2.474 0.000) 3.475 2.635 ( 2.890 -2.498 0.000) 3.820 2.674 ( -1.135 -0.404 0.000) 1.205 2.784 ( -0.388 -0.798 0.000) 0.888 2.807 ( 0.258 -2.072 0.000) 2.088 2.851 ( -2.135 -2.307 0.000) 3.143 2.852 ( 4.656 -0.502 0.000) 4.683 2.887 ( -5.266 2.326 0.000) 5.757 2.918 ( 3.602 0.546 0.000) 3.643 2.952 ( -2.605 0.092 0.000) 2.607 2.967 ( -0.921 -0.195 0.000) 0.941 2.979 ( -1.016 -2.739 0.000) 2.921 3.015 ( -5.721 1.463 0.000) 5.905 3.076 ( 5.311 4.080 0.000) 6.697 3.154 ( -0.731 3.779 0.000) 3.849 3.175 ( -4.501 0.420 0.000) 4.521 3.199 ( -1.528 1.820 0.000) 2.376 3.357 ( -0.015 0.635 0.000) 0.635 3.362 ( -1.058 0.112 0.000) 1.064 3.413 ( 1.387 -1.880 0.000) 2.336 3.458 ( -2.100 -0.234 0.000) 2.113 3.469 ( -3.581 -1.775 0.000) 3.997 3.476 ( -5.519 1.587 0.000) 5.742 3.571 ( 1.460 -2.125 0.000) 2.579 3.638 ( -1.317 -0.312 0.000) 1.353 3.700 ( 3.592 1.127 0.000) 3.765 3.730 ( 1.386 3.293 0.000) 3.573 3.741 ( 0.206 3.955 0.000) 3.960 3.771 ( 1.811 0.677 0.000) 1.933 3.773 ( -2.385 0.232 0.000) 2.396 3.802 ( -0.314 1.631 0.000) 1.661 3.883 ( -2.495 -2.732 0.000) 3.700 3.900 ( -4.537 -2.105 0.000) 5.001 4.075 ( 1.175 1.021 0.000) 1.556 4.086 ( 0.070 1.158 0.000) 1.160 4.168 ( 0.934 -1.194 0.000) 1.516 4.175 ( 0.425 -1.697 0.000) 1.749 4.653 ( 1.311 0.196 0.000) 1.326 4.675 ( -0.643 -0.158 0.000) 0.662 4.702 ( 2.922 -1.457 0.000) 3.265 4.761 ( -2.578 -3.792 0.000) 4.586 7.631 ( 0.455 0.008 0.000) 0.456 7.638 ( -0.228 0.117 0.000) 0.256 7.649 ( 0.546 -0.384 0.000) 0.668 7.656 ( -0.154 -0.302 0.000) 0.339 7.999 ( 2.047 1.841 0.000) 2.753 8.035 ( -1.273 1.662 0.000) 2.093 8.230 ( 2.616 -4.435 0.000) 5.149 8.271 ( -1.124 -4.816 0.000) 4.946 8.450 ( 0.822 4.813 0.000) 4.882 8.455 ( 0.270 4.746 0.000) 4.754 8.605 ( 1.588 0.845 0.000) 1.799 8.615 ( 0.734 0.834 0.000) 1.111 9.291 ( 2.754 2.085 0.000) 3.454 9.369 ( -4.316 2.193 0.000) 4.841 9.493 ( 3.850 -3.152 0.000) 4.976 9.592 ( -5.235 -3.686 0.000) 6.402 9.991 ( 0.340 3.490 0.000) 3.507 10.033 ( -3.666 4.652 0.000) 5.923 10.113 ( 0.925 0.386 0.000) 1.002 10.175 ( -4.817 0.699 0.000) 4.867 19.451 ( 0.965 1.582 0.000) 1.853 19.459 ( 0.232 1.635 0.000) 1.652 19.631 ( 2.783 -3.067 0.000) 4.141 19.688 ( -2.395 -4.663 0.000) 5.242 ======================= Grid point 14 (9/36) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 0.000 18.231 0.000) 18.231 0.567 ( 0.000 15.831 0.000) 15.831 0.747 ( 0.000 1.150 0.000) 1.150 0.860 ( 0.000 -15.900 0.000) 15.900 1.007 ( 0.000 -3.267 0.000) 3.267 1.113 ( 0.000 9.867 0.000) 9.867 1.120 ( 0.000 -10.174 0.000) 10.174 1.264 ( 0.000 -0.538 0.000) 0.538 1.398 ( 0.000 27.105 0.000) 27.105 1.466 ( 0.000 8.451 0.000) 8.451 1.506 ( 0.000 5.129 0.000) 5.129 1.539 ( 0.000 7.653 0.000) 7.653 1.591 ( 0.000 5.137 0.000) 5.137 1.603 ( 0.000 0.318 0.000) 0.318 1.626 ( 0.000 -1.935 0.000) 1.935 1.774 ( 0.000 -5.541 0.000) 5.541 1.845 ( 0.000 7.803 0.000) 7.803 1.891 ( 0.000 9.958 0.000) 9.958 1.924 ( 0.000 0.994 0.000) 0.994 1.950 ( 0.000 4.195 0.000) 4.195 1.967 ( 0.000 7.552 0.000) 7.552 2.014 ( 0.000 -8.819 0.000) 8.819 2.088 ( 0.000 0.116 0.000) 0.116 2.139 ( 0.000 -0.431 0.000) 0.431 2.200 ( 0.000 -8.508 0.000) 8.508 2.250 ( 0.000 5.209 0.000) 5.209 2.253 ( 0.000 -7.874 0.000) 7.874 2.267 ( 0.000 -14.866 0.000) 14.866 2.272 ( 0.000 -7.104 0.000) 7.104 2.290 ( 0.000 -0.733 0.000) 0.733 2.574 ( 0.000 5.043 0.000) 5.043 2.680 ( 0.000 1.615 0.000) 1.615 2.701 ( 0.000 -1.515 0.000) 1.515 2.728 ( 0.000 -8.684 0.000) 8.684 2.742 ( 0.000 0.220 0.000) 0.220 2.774 ( 0.000 -4.237 0.000) 4.237 2.840 ( 0.000 4.485 0.000) 4.485 2.849 ( 0.000 3.349 0.000) 3.349 2.900 ( 0.000 -2.168 0.000) 2.168 2.900 ( 0.000 3.350 0.000) 3.350 2.922 ( 0.000 -4.369 0.000) 4.369 2.987 ( 0.000 0.531 0.000) 0.531 2.999 ( 0.000 -7.092 0.000) 7.092 3.001 ( 0.000 -1.178 0.000) 1.178 3.261 ( 0.000 0.187 0.000) 0.187 3.269 ( 0.000 -0.500 0.000) 0.500 3.406 ( 0.000 2.280 0.000) 2.280 3.408 ( 0.000 0.747 0.000) 0.747 3.414 ( 0.000 0.747 0.000) 0.747 3.433 ( 0.000 -0.967 0.000) 0.967 3.494 ( 0.000 0.340 0.000) 0.340 3.512 ( 0.000 0.657 0.000) 0.657 3.514 ( 0.000 -1.266 0.000) 1.266 3.519 ( 0.000 -0.115 0.000) 0.115 3.556 ( 0.000 0.247 0.000) 0.247 3.567 ( 0.000 -1.140 0.000) 1.140 3.652 ( 0.000 2.469 0.000) 2.469 3.669 ( 0.000 1.102 0.000) 1.102 3.686 ( 0.000 -0.937 0.000) 0.937 3.698 ( 0.000 -2.000 0.000) 2.000 3.851 ( 0.000 -0.505 0.000) 0.505 3.865 ( 0.000 -1.665 0.000) 1.665 3.888 ( 0.000 1.493 0.000) 1.493 3.899 ( 0.000 0.626 0.000) 0.626 4.142 ( 0.000 2.229 0.000) 2.229 4.152 ( 0.000 1.088 0.000) 1.088 4.157 ( 0.000 5.292 0.000) 5.292 4.232 ( 0.000 -2.764 0.000) 2.764 4.579 ( 0.000 1.216 0.000) 1.216 4.606 ( 0.000 -1.688 0.000) 1.688 4.637 ( 0.000 2.014 0.000) 2.014 4.669 ( 0.000 -1.422 0.000) 1.422 7.603 ( 0.000 -0.094 0.000) 0.094 7.605 ( 0.000 -0.331 0.000) 0.331 7.639 ( 0.000 0.217 0.000) 0.217 7.645 ( 0.000 -0.486 0.000) 0.486 7.960 ( 0.000 3.396 0.000) 3.396 8.026 ( 0.000 -3.711 0.000) 3.711 8.093 ( 0.000 3.514 0.000) 3.514 8.171 ( 0.000 -4.927 0.000) 4.927 8.459 ( 0.000 2.967 0.000) 2.967 8.464 ( 0.000 4.317 0.000) 4.317 8.506 ( 0.000 -2.142 0.000) 2.142 8.520 ( 0.000 -1.567 0.000) 1.567 9.286 ( 0.000 2.570 0.000) 2.570 9.341 ( 0.000 -3.358 0.000) 3.358 9.628 ( 0.000 4.265 0.000) 4.265 9.722 ( 0.000 -6.015 0.000) 6.015 10.158 ( 0.000 4.445 0.000) 4.445 10.206 ( 0.000 -0.715 0.000) 0.715 10.563 ( 0.000 4.068 0.000) 4.068 10.617 ( 0.000 -1.852 0.000) 1.852 19.401 ( 0.000 0.770 0.000) 0.770 19.413 ( 0.000 1.943 0.000) 1.943 19.418 ( 0.000 -1.105 0.000) 1.105 19.455 ( 0.000 -2.547 0.000) 2.547 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.14 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 11.043 14.870 0.000) 18.522 0.914 ( 23.602 10.463 0.000) 25.818 0.952 ( 7.921 -14.282 0.000) 16.331 1.016 ( 19.920 5.499 0.000) 20.665 1.173 ( 12.986 -5.091 0.000) 13.949 1.264 ( 12.144 -8.000 0.000) 14.542 1.283 ( 13.580 7.599 0.000) 15.561 1.354 ( 6.773 9.590 0.000) 11.740 1.492 ( 7.861 21.208 0.000) 22.618 1.541 ( 7.240 1.883 0.000) 7.481 1.626 ( 4.416 3.000 0.000) 5.339 1.627 ( 10.428 4.608 0.000) 11.401 1.660 ( 8.158 1.300 0.000) 8.261 1.673 ( 7.422 3.805 0.000) 8.340 1.707 ( 6.414 -2.178 0.000) 6.774 1.799 ( 2.487 -3.831 0.000) 4.568 1.916 ( 2.803 10.336 0.000) 10.709 1.918 ( 6.394 7.182 0.000) 9.616 1.992 ( 2.590 7.472 0.000) 7.908 2.010 ( 5.007 1.880 0.000) 5.348 2.032 ( 8.446 2.094 0.000) 8.702 2.072 ( 4.866 -4.942 0.000) 6.935 2.122 ( -0.806 1.097 0.000) 1.361 2.133 ( 4.994 -2.233 0.000) 5.470 2.247 ( 4.201 -8.892 0.000) 9.835 2.267 ( 1.337 -14.121 0.000) 14.185 2.273 ( 1.414 -3.142 0.000) 3.445 2.282 ( 3.461 5.888 0.000) 6.830 2.318 ( 3.429 -11.652 0.000) 12.146 2.343 ( 4.910 -1.773 0.000) 5.221 2.521 ( -3.776 1.964 0.000) 4.256 2.603 ( -8.190 -4.210 0.000) 9.209 2.687 ( 0.404 3.055 0.000) 3.081 2.713 ( 1.549 0.580 0.000) 1.654 2.757 ( 1.214 -0.260 0.000) 1.241 2.795 ( -3.546 3.229 0.000) 4.796 2.815 ( 3.685 -5.810 0.000) 6.880 2.851 ( -3.908 -1.867 0.000) 4.331 2.897 ( 2.306 1.354 0.000) 2.675 2.912 ( 1.023 3.039 0.000) 3.207 2.934 ( 0.850 -1.889 0.000) 2.071 2.984 ( -0.718 0.717 0.000) 1.015 2.998 ( -0.130 -5.794 0.000) 5.795 3.004 ( -0.236 -1.137 0.000) 1.161 3.275 ( 0.671 1.968 0.000) 2.079 3.304 ( 1.561 -1.216 0.000) 1.979 3.333 ( -5.705 2.123 0.000) 6.087 3.360 ( -5.573 -0.971 0.000) 5.657 3.417 ( 0.473 1.253 0.000) 1.339 3.432 ( 1.570 -0.582 0.000) 1.675 3.440 ( -4.758 1.180 0.000) 4.902 3.461 ( -4.429 -1.043 0.000) 4.551 3.520 ( 1.442 0.675 0.000) 1.592 3.545 ( 3.152 -1.815 0.000) 3.637 3.575 ( 0.613 0.548 0.000) 0.822 3.594 ( 0.991 -1.357 0.000) 1.680 3.629 ( -1.115 1.904 0.000) 2.206 3.670 ( -1.976 -2.390 0.000) 3.101 3.703 ( 3.404 2.347 0.000) 4.135 3.732 ( 3.333 -0.712 0.000) 3.408 3.856 ( 0.092 0.305 0.000) 0.318 3.881 ( 0.933 -2.193 0.000) 2.384 3.906 ( 0.223 2.348 0.000) 2.359 3.935 ( 2.104 -1.363 0.000) 2.507 4.122 ( -1.513 2.717 0.000) 3.110 4.147 ( -0.593 0.016 0.000) 0.593 4.151 ( -0.659 4.308 0.000) 4.358 4.212 ( -2.018 -1.991 0.000) 2.835 4.594 ( 1.355 0.689 0.000) 1.520 4.609 ( 0.461 -1.020 0.000) 1.120 4.656 ( 1.188 -0.086 0.000) 1.191 4.675 ( 0.804 -1.868 0.000) 2.034 7.608 ( 0.434 0.002 0.000) 0.434 7.611 ( 0.544 -0.369 0.000) 0.657 7.641 ( 0.159 0.233 0.000) 0.282 7.647 ( 0.149 -0.447 0.000) 0.472 7.973 ( 1.182 3.554 0.000) 3.746 8.043 ( 1.544 -4.020 0.000) 4.307 8.096 ( 0.249 3.581 0.000) 3.590 8.176 ( 0.409 -5.047 0.000) 5.063 8.477 ( 1.592 2.943 0.000) 3.346 8.479 ( 1.316 4.455 0.000) 4.645 8.520 ( 1.315 -1.532 0.000) 2.019 8.536 ( 1.496 -1.662 0.000) 2.236 9.287 ( 0.181 2.783 0.000) 2.789 9.346 ( 0.490 -3.518 0.000) 3.552 9.598 ( -2.658 4.267 0.000) 5.027 9.692 ( -2.776 -5.871 0.000) 6.495 10.134 ( -2.087 4.227 0.000) 4.714 10.181 ( -2.182 -0.812 0.000) 2.328 10.485 ( -7.488 2.864 0.000) 8.017 10.496 ( -8.682 1.985 0.000) 8.906 19.427 ( 1.240 2.175 0.000) 2.504 19.431 ( 2.482 2.115 0.000) 3.261 19.474 ( 1.622 -2.793 0.000) 3.230 19.492 ( 5.114 -5.025 0.000) 7.170 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.29 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 13.059 10.789 0.000) 16.939 1.156 ( 10.276 -11.521 0.000) 15.438 1.316 ( 8.804 16.303 0.000) 18.528 1.340 ( 11.568 8.266 0.000) 14.218 1.472 ( 4.894 20.877 0.000) 21.443 1.513 ( 10.693 -8.314 0.000) 13.544 1.551 ( 16.078 -6.663 0.000) 17.404 1.602 ( 13.150 3.407 0.000) 13.584 1.684 ( 10.589 9.454 0.000) 14.196 1.685 ( 5.313 2.708 0.000) 5.964 1.800 ( 11.408 -7.213 0.000) 13.497 1.800 ( 4.158 -1.071 0.000) 4.294 1.842 ( 5.973 -2.146 0.000) 6.347 1.855 ( 6.471 0.489 0.000) 6.489 1.855 ( 6.329 0.640 0.000) 6.361 1.918 ( 9.653 -3.192 0.000) 10.167 2.064 ( 11.522 10.554 0.000) 15.625 2.082 ( 7.646 6.603 0.000) 10.103 2.095 ( 6.479 6.958 0.000) 9.508 2.134 ( 6.680 1.192 0.000) 6.786 2.161 ( 5.871 3.741 0.000) 6.961 2.189 ( 6.582 0.515 0.000) 6.602 2.204 ( 6.205 -3.046 0.000) 6.913 2.286 ( 7.300 -3.925 0.000) 8.288 2.287 ( -0.043 -1.237 0.000) 1.238 2.319 ( 1.863 -2.905 0.000) 3.451 2.356 ( 5.103 -8.524 0.000) 9.935 2.403 ( 2.243 -11.355 0.000) 11.575 2.430 ( 9.898 4.529 0.000) 10.885 2.474 ( -2.006 -3.435 0.000) 3.978 2.486 ( 7.791 -1.633 0.000) 7.960 2.503 ( 5.714 -5.214 0.000) 7.735 2.690 ( -0.383 4.289 0.000) 4.306 2.692 ( -5.401 2.799 0.000) 6.083 2.757 ( -4.014 -4.103 0.000) 5.740 2.759 ( 0.812 -2.632 0.000) 2.754 2.800 ( 3.741 4.296 0.000) 5.697 2.893 ( 1.690 -2.939 0.000) 3.390 2.916 ( -1.184 3.127 0.000) 3.343 2.943 ( 1.530 1.280 0.000) 1.995 2.951 ( 0.283 0.775 0.000) 0.825 2.962 ( -0.954 -1.391 0.000) 1.687 2.981 ( -1.865 -1.960 0.000) 2.706 3.005 ( 2.162 -2.945 0.000) 3.653 3.201 ( -5.924 2.603 0.000) 6.470 3.241 ( -4.443 -1.363 0.000) 4.648 3.257 ( -2.302 2.059 0.000) 3.089 3.283 ( -3.251 -0.675 0.000) 3.321 3.349 ( -2.801 0.708 0.000) 2.889 3.375 ( -2.771 -1.821 0.000) 3.315 3.418 ( -1.300 1.852 0.000) 2.263 3.452 ( 0.009 -1.524 0.000) 1.524 3.554 ( -3.080 0.900 0.000) 3.209 3.576 ( 2.505 1.452 0.000) 2.895 3.580 ( -2.437 -1.544 0.000) 2.885 3.603 ( 2.563 -0.884 0.000) 2.711 3.638 ( 1.104 1.070 0.000) 1.537 3.677 ( 3.407 -2.415 0.000) 4.176 3.765 ( 2.095 2.486 0.000) 3.251 3.798 ( 2.399 -0.607 0.000) 2.474 3.841 ( -1.471 1.496 0.000) 2.098 3.876 ( -3.154 4.293 0.000) 5.327 3.877 ( -1.595 -2.732 0.000) 3.164 3.938 ( -2.274 -3.077 0.000) 3.827 4.096 ( -0.514 2.564 0.000) 2.615 4.131 ( -1.129 2.182 0.000) 2.457 4.135 ( -0.224 -1.589 0.000) 1.604 4.159 ( -1.966 -0.653 0.000) 2.071 4.629 ( 1.403 0.104 0.000) 1.407 4.633 ( 2.111 -0.290 0.000) 2.131 4.672 ( 0.512 0.017 0.000) 0.512 4.698 ( 0.802 -3.280 0.000) 3.377 7.620 ( 0.667 0.170 0.000) 0.689 7.626 ( 0.778 -0.438 0.000) 0.893 7.644 ( 0.082 0.280 0.000) 0.292 7.650 ( 0.109 -0.397 0.000) 0.412 8.008 ( 1.995 3.850 0.000) 4.336 8.087 ( 2.408 -4.709 0.000) 5.289 8.099 ( -0.133 3.763 0.000) 3.765 8.183 ( 0.085 -5.321 0.000) 5.321 8.514 ( 1.786 4.764 0.000) 5.087 8.516 ( 1.778 3.525 0.000) 3.948 8.560 ( 2.227 -1.180 0.000) 2.521 8.576 ( 1.976 -1.856 0.000) 2.712 9.300 ( 1.251 3.295 0.000) 3.525 9.367 ( 1.699 -3.914 0.000) 4.266 9.522 ( -4.291 4.235 0.000) 6.029 9.612 ( -4.520 -5.460 0.000) 7.088 10.083 ( -2.207 3.771 0.000) 4.369 10.128 ( -2.263 -1.056 0.000) 2.497 10.278 ( -9.252 5.111 0.000) 10.570 10.324 ( -8.186 -0.206 0.000) 8.189 19.461 ( 1.739 2.688 0.000) 3.201 19.484 ( 2.001 3.594 0.000) 4.114 19.517 ( 2.258 -3.350 0.000) 4.040 19.576 ( 2.277 -6.752 0.000) 7.126 ======================= Grid point 17 (12/36) ======================= q-point: ( 0.43 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 10.552 8.137 0.000) 13.324 1.360 ( 8.310 -8.538 0.000) 11.915 1.363 ( -3.611 7.976 0.000) 8.756 1.466 ( 0.199 5.011 0.000) 5.015 1.541 ( 1.503 23.485 0.000) 23.533 1.555 ( -1.079 10.750 0.000) 10.804 1.768 ( 3.834 0.193 0.000) 3.838 1.816 ( 3.660 -7.094 0.000) 7.982 1.820 ( 1.381 3.185 0.000) 3.472 1.824 ( 4.991 1.905 0.000) 5.342 1.899 ( 5.095 -5.851 0.000) 7.758 1.935 ( 2.930 -0.220 0.000) 2.938 1.945 ( 2.331 -4.423 0.000) 5.000 1.974 ( 4.481 5.797 0.000) 7.328 2.023 ( 7.902 -7.623 0.000) 10.980 2.099 ( 2.937 -6.637 0.000) 7.258 2.183 ( 4.512 8.359 0.000) 9.499 2.199 ( 2.632 9.070 0.000) 9.445 2.248 ( 2.952 1.103 0.000) 3.151 2.248 ( 0.883 2.017 0.000) 2.202 2.272 ( 1.204 -2.446 0.000) 2.726 2.305 ( 7.965 -1.286 0.000) 8.069 2.310 ( 5.307 -4.157 0.000) 6.741 2.361 ( -0.169 -3.930 0.000) 3.934 2.377 ( 6.587 -1.959 0.000) 6.872 2.404 ( 4.676 -3.300 0.000) 5.723 2.417 ( 0.293 -6.616 0.000) 6.622 2.423 ( 1.410 -4.486 0.000) 4.703 2.538 ( 1.652 -0.780 0.000) 1.827 2.553 ( -2.977 -1.209 0.000) 3.213 2.579 ( -0.762 0.544 0.000) 0.936 2.587 ( -0.974 0.253 0.000) 1.006 2.686 ( 2.614 4.556 0.000) 5.252 2.686 ( 5.292 3.991 0.000) 6.628 2.759 ( 0.732 -3.400 0.000) 3.478 2.769 ( 3.745 -3.517 0.000) 5.138 2.856 ( 2.869 1.377 0.000) 3.182 2.863 ( -1.820 3.914 0.000) 4.316 2.891 ( -0.490 -1.770 0.000) 1.837 2.923 ( -2.144 -2.578 0.000) 3.353 2.945 ( 0.261 0.433 0.000) 0.505 2.975 ( 1.637 -1.303 0.000) 2.092 2.980 ( 0.340 4.274 0.000) 4.288 3.023 ( -2.928 -0.700 0.000) 3.010 3.143 ( 0.787 4.483 0.000) 4.552 3.192 ( -3.867 1.138 0.000) 4.031 3.206 ( -1.006 -0.373 0.000) 1.073 3.206 ( -0.557 -0.328 0.000) 0.646 3.352 ( 0.427 -0.931 0.000) 1.024 3.365 ( 2.973 -2.639 0.000) 3.975 3.375 ( -1.967 1.693 0.000) 2.595 3.420 ( -2.465 -2.820 0.000) 3.746 3.475 ( -1.650 2.573 0.000) 3.056 3.527 ( 0.533 -2.741 0.000) 2.793 3.547 ( -4.967 4.578 0.000) 6.755 3.614 ( -3.090 -2.586 0.000) 4.029 3.715 ( 3.974 1.637 0.000) 4.298 3.750 ( 3.543 -1.597 0.000) 3.886 3.777 ( -1.407 1.689 0.000) 2.198 3.812 ( -0.688 1.801 0.000) 1.928 3.814 ( -1.292 3.160 0.000) 3.414 3.823 ( -3.064 -1.549 0.000) 3.433 3.829 ( 0.615 -0.648 0.000) 0.893 3.859 ( -3.283 -2.166 0.000) 3.933 4.100 ( 0.574 1.786 0.000) 1.876 4.112 ( -0.569 1.617 0.000) 1.714 4.137 ( 0.263 -2.239 0.000) 2.255 4.142 ( -0.218 -1.639 0.000) 1.654 4.660 ( 1.260 0.578 0.000) 1.386 4.676 ( 1.712 -1.247 0.000) 2.118 4.676 ( -0.235 0.470 0.000) 0.526 4.701 ( -0.533 -2.415 0.000) 2.473 7.634 ( 0.567 0.306 0.000) 0.644 7.641 ( 0.604 -0.468 0.000) 0.764 7.642 ( -0.236 0.336 0.000) 0.411 7.650 ( -0.196 -0.426 0.000) 0.469 8.052 ( 1.976 4.015 0.000) 4.475 8.086 ( -1.124 3.959 0.000) 4.116 8.138 ( 2.174 -5.290 0.000) 5.720 8.173 ( -1.050 -5.487 0.000) 5.586 8.544 ( 0.857 4.914 0.000) 4.989 8.545 ( 0.788 4.484 0.000) 4.552 8.601 ( 1.341 -1.594 0.000) 2.082 8.608 ( 0.745 -1.905 0.000) 2.045 9.346 ( 3.047 3.814 0.000) 4.881 9.422 ( 3.449 -4.398 0.000) 5.589 9.427 ( -4.372 4.118 0.000) 6.006 9.511 ( -4.681 -4.923 0.000) 6.793 10.061 ( 0.579 3.643 0.000) 3.689 10.107 ( 0.779 -1.329 0.000) 1.541 10.121 ( -5.204 4.358 0.000) 6.788 10.173 ( -5.414 -1.295 0.000) 5.567 19.494 ( 1.246 3.230 0.000) 3.462 19.507 ( 0.178 3.705 0.000) 3.709 19.563 ( 1.896 -4.131 0.000) 4.545 19.591 ( -0.572 -5.420 0.000) 5.450 ======================= Grid point 35 (13/36) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.254 ( 0.000 0.000 12.578) 12.578 0.327 ( 0.000 0.000 16.845) 16.845 0.525 ( 0.000 0.000 -1.675) 1.675 0.570 ( 0.000 0.000 19.510) 19.510 0.762 ( 0.000 0.000 24.753) 24.753 1.006 ( 0.000 0.000 1.058) 1.058 1.104 ( 0.000 0.000 0.447) 0.447 1.184 ( 0.000 0.000 -1.850) 1.850 1.265 ( 0.000 0.000 3.448) 3.448 1.353 ( 0.000 0.000 -3.128) 3.128 1.372 ( 0.000 0.000 -8.177) 8.177 1.436 ( 0.000 0.000 3.186) 3.186 1.481 ( 0.000 0.000 3.674) 3.674 1.491 ( 0.000 0.000 0.748) 0.748 1.611 ( 0.000 0.000 -4.087) 4.087 1.641 ( 0.000 0.000 1.176) 1.176 1.669 ( 0.000 0.000 -1.195) 1.195 1.720 ( 0.000 0.000 -3.400) 3.400 1.821 ( 0.000 0.000 2.635) 2.635 1.860 ( 0.000 0.000 5.156) 5.156 1.956 ( 0.000 0.000 -25.113) 25.113 1.965 ( 0.000 0.000 -8.089) 8.089 2.027 ( 0.000 0.000 -1.331) 1.331 2.117 ( 0.000 0.000 -8.153) 8.153 2.205 ( 0.000 0.000 9.248) 9.248 2.246 ( 0.000 0.000 -0.468) 0.468 2.338 ( 0.000 0.000 0.260) 0.260 2.345 ( 0.000 0.000 -1.837) 1.837 2.454 ( 0.000 0.000 -4.299) 4.299 2.505 ( 0.000 0.000 0.101) 0.101 2.591 ( 0.000 0.000 1.050) 1.050 2.611 ( 0.000 0.000 -6.394) 6.394 2.621 ( 0.000 0.000 3.348) 3.348 2.678 ( 0.000 0.000 -1.103) 1.103 2.842 ( 0.000 0.000 3.125) 3.125 2.847 ( 0.000 0.000 4.381) 4.381 2.899 ( 0.000 0.000 -0.586) 0.586 2.947 ( 0.000 0.000 -1.483) 1.483 2.965 ( 0.000 0.000 1.187) 1.187 2.993 ( 0.000 0.000 -1.272) 1.272 3.040 ( 0.000 0.000 5.845) 5.845 3.137 ( 0.000 0.000 3.256) 3.256 3.188 ( 0.000 0.000 -1.246) 1.246 3.191 ( 0.000 0.000 -0.801) 0.801 3.230 ( 0.000 0.000 4.435) 4.435 3.243 ( 0.000 0.000 1.690) 1.690 3.289 ( 0.000 0.000 3.606) 3.606 3.386 ( 0.000 0.000 1.111) 1.111 3.400 ( 0.000 0.000 0.722) 0.722 3.421 ( 0.000 0.000 -2.720) 2.720 3.486 ( 0.000 0.000 -0.142) 0.142 3.518 ( 0.000 0.000 -1.265) 1.265 3.543 ( 0.000 0.000 0.640) 0.640 3.544 ( 0.000 0.000 0.223) 0.223 3.546 ( 0.000 0.000 0.406) 0.406 3.589 ( 0.000 0.000 1.828) 1.828 3.600 ( 0.000 0.000 -1.162) 1.162 3.658 ( 0.000 0.000 -1.150) 1.150 3.682 ( 0.000 0.000 3.093) 3.093 3.727 ( 0.000 0.000 -1.422) 1.422 3.772 ( 0.000 0.000 -0.240) 0.240 3.781 ( 0.000 0.000 -3.785) 3.785 3.963 ( 0.000 0.000 1.626) 1.626 4.012 ( 0.000 0.000 0.293) 0.293 4.024 ( 0.000 0.000 1.158) 1.158 4.038 ( 0.000 0.000 -1.508) 1.508 4.074 ( 0.000 0.000 -0.960) 0.960 4.090 ( 0.000 0.000 -3.147) 3.147 4.559 ( 0.000 0.000 0.117) 0.117 4.577 ( 0.000 0.000 -0.789) 0.789 4.660 ( 0.000 0.000 1.103) 1.103 4.690 ( 0.000 0.000 -0.275) 0.275 7.606 ( 0.000 0.000 -0.133) 0.133 7.609 ( 0.000 0.000 -0.649) 0.649 7.648 ( 0.000 0.000 0.625) 0.625 7.660 ( 0.000 0.000 -0.350) 0.350 7.920 ( 0.000 0.000 2.731) 2.731 8.050 ( 0.000 0.000 -3.094) 3.094 8.158 ( 0.000 0.000 3.717) 3.717 8.291 ( 0.000 0.000 -2.225) 2.225 8.349 ( 0.000 0.000 0.711) 0.711 8.380 ( 0.000 0.000 -0.620) 0.620 8.459 ( 0.000 0.000 0.605) 0.605 8.490 ( 0.000 0.000 -0.727) 0.727 9.286 ( 0.000 0.000 4.518) 4.518 9.504 ( 0.000 0.000 -4.893) 4.893 9.774 ( 0.000 0.000 2.348) 2.348 9.868 ( 0.000 0.000 -1.799) 1.799 10.028 ( 0.000 0.000 0.887) 0.887 10.096 ( 0.000 0.000 -2.787) 2.787 10.244 ( 0.000 0.000 4.716) 4.716 10.406 ( 0.000 0.000 -2.962) 2.962 19.379 ( 0.000 0.000 0.003) 0.003 19.386 ( 0.000 0.000 -0.238) 0.238 19.458 ( 0.000 0.000 1.242) 1.242 19.510 ( 0.000 0.000 -1.014) 1.014 ======================= Grid point 36 (14/36) ======================= q-point: ( 0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( 11.221 0.000 6.853) 13.149 0.591 ( 5.747 0.000 -1.390) 5.913 0.670 ( 14.187 0.000 19.582) 24.181 0.905 ( 24.045 0.000 9.803) 25.966 1.030 ( 26.848 0.000 16.279) 31.398 1.219 ( 8.154 0.000 2.678) 8.583 1.229 ( 17.436 0.000 -3.161) 17.720 1.303 ( 10.410 0.000 -0.129) 10.411 1.393 ( 10.291 0.000 -1.479) 10.397 1.440 ( 7.805 0.000 -3.754) 8.660 1.519 ( 11.425 0.000 -4.148) 12.155 1.552 ( 5.953 0.000 2.409) 6.422 1.556 ( 9.564 0.000 2.307) 9.839 1.621 ( 13.509 0.000 1.855) 13.636 1.655 ( 3.130 0.000 -3.040) 4.363 1.687 ( 1.653 0.000 -1.704) 2.374 1.742 ( 8.010 0.000 -1.041) 8.078 1.766 ( 4.078 0.000 -3.959) 5.684 1.903 ( 4.383 0.000 6.441) 7.791 1.914 ( 7.124 0.000 -2.877) 7.683 1.963 ( 1.408 0.000 -15.922) 15.984 2.039 ( 7.740 0.000 -4.135) 8.775 2.075 ( 4.377 0.000 -0.576) 4.414 2.102 ( 1.874 0.000 -8.406) 8.612 2.224 ( 1.622 0.000 7.341) 7.518 2.293 ( 4.169 0.000 0.208) 4.174 2.346 ( 0.646 0.000 -0.842) 1.061 2.378 ( 3.456 0.000 -3.404) 4.850 2.401 ( -2.526 0.000 -0.918) 2.688 2.552 ( 2.554 0.000 -4.167) 4.888 2.557 ( -3.271 0.000 3.567) 4.840 2.601 ( 1.474 0.000 -0.029) 1.475 2.641 ( -3.032 0.000 -1.550) 3.405 2.658 ( 3.197 0.000 -2.769) 4.230 2.828 ( -2.921 0.000 2.944) 4.148 2.847 ( -0.052 0.000 3.941) 3.942 2.864 ( -0.312 0.000 1.392) 1.427 2.879 ( -3.286 0.000 2.832) 4.338 2.944 ( -0.379 0.000 -1.697) 1.739 2.994 ( 1.628 0.000 -2.203) 2.739 3.043 ( -0.936 0.000 6.674) 6.739 3.137 ( -3.611 0.000 -0.042) 3.611 3.151 ( -3.566 0.000 -0.104) 3.568 3.162 ( -0.172 0.000 1.716) 1.725 3.194 ( -0.974 0.000 5.788) 5.869 3.220 ( -0.196 0.000 5.409) 5.412 3.312 ( 0.646 0.000 1.220) 1.381 3.358 ( -5.232 0.000 -0.503) 5.256 3.398 ( 0.609 0.000 0.984) 1.157 3.441 ( -4.278 0.000 1.169) 4.435 3.455 ( 2.258 0.000 0.159) 2.264 3.479 ( -2.946 0.000 -0.843) 3.064 3.513 ( -0.185 0.000 1.083) 1.099 3.533 ( 0.495 0.000 0.700) 0.857 3.576 ( 2.882 0.000 -1.967) 3.489 3.610 ( 0.282 0.000 -1.089) 1.125 3.629 ( 1.040 0.000 1.245) 1.622 3.657 ( 3.929 0.000 1.568) 4.231 3.704 ( 3.137 0.000 -0.748) 3.225 3.724 ( -3.119 0.000 -0.933) 3.255 3.765 ( -2.108 0.000 -1.699) 2.708 3.839 ( -0.953 0.000 -4.969) 5.060 3.982 ( 1.656 0.000 1.471) 2.215 4.016 ( 0.259 0.000 1.199) 1.226 4.027 ( 0.742 0.000 0.348) 0.820 4.071 ( 2.430 0.000 -0.509) 2.482 4.099 ( 2.149 0.000 -0.937) 2.344 4.138 ( -0.758 0.000 -3.480) 3.561 4.579 ( 1.890 0.000 -0.279) 1.911 4.643 ( -0.648 0.000 0.506) 0.822 4.666 ( 1.328 0.000 -3.782) 4.009 4.740 ( 5.046 0.000 -9.959) 11.165 7.610 ( 0.350 0.000 -0.221) 0.414 7.614 ( 0.447 0.000 -0.703) 0.832 7.649 ( 0.085 0.000 0.537) 0.544 7.660 ( 0.049 0.000 -0.146) 0.154 7.928 ( 0.832 0.000 2.431) 2.570 8.036 ( -0.671 0.000 -1.732) 1.858 8.176 ( 1.965 0.000 3.770) 4.252 8.309 ( 1.138 0.000 -1.838) 2.162 8.358 ( 0.808 0.000 0.562) 0.985 8.382 ( 0.286 0.000 -0.477) 0.556 8.485 ( 2.271 0.000 0.496) 2.324 8.511 ( 1.872 0.000 -0.608) 1.968 9.279 ( -0.578 0.000 4.175) 4.215 9.476 ( -2.446 0.000 -4.052) 4.733 9.620 ( -7.119 0.000 10.468) 12.660 9.828 ( -3.811 0.000 -2.623) 4.627 10.012 ( -1.396 0.000 0.837) 1.628 10.075 ( -1.807 0.000 -2.568) 3.140 10.216 ( -2.481 0.000 4.296) 4.961 10.364 ( -3.780 0.000 -2.699) 4.645 19.392 ( 0.866 0.000 0.247) 0.900 19.399 ( 1.182 0.000 -0.240) 1.206 19.538 ( 2.662 0.000 0.001) 2.662 19.660 ( 8.463 0.000 -11.085) 13.947 ======================= Grid point 37 (15/36) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 9.564 0.000 3.262) 10.105 0.730 ( 6.170 0.000 -0.502) 6.190 0.950 ( 12.723 0.000 17.999) 22.042 1.311 ( 12.639 0.000 12.533) 17.800 1.383 ( 7.230 0.000 3.530) 8.045 1.534 ( 6.986 0.000 -1.980) 7.261 1.566 ( 7.768 0.000 0.093) 7.768 1.576 ( 13.141 0.000 -10.919) 17.085 1.673 ( 8.121 0.000 -3.296) 8.764 1.682 ( 18.863 0.000 1.520) 18.924 1.710 ( 5.619 0.000 -1.698) 5.870 1.721 ( 2.048 0.000 -0.393) 2.086 1.746 ( 20.468 0.000 5.695) 21.245 1.769 ( 11.136 0.000 -1.927) 11.301 1.816 ( 10.582 0.000 2.305) 10.831 1.878 ( 6.471 0.000 -1.861) 6.734 1.931 ( 9.417 0.000 -3.712) 10.122 1.981 ( 15.905 0.000 -5.941) 16.979 2.048 ( 8.212 0.000 -4.398) 9.316 2.052 ( 8.852 0.000 6.983) 11.275 2.081 ( 9.081 0.000 -4.890) 10.314 2.194 ( 5.866 0.000 1.235) 5.994 2.231 ( 8.672 0.000 -8.403) 12.075 2.266 ( 2.052 0.000 3.145) 3.755 2.267 ( 11.289 0.000 -4.713) 12.233 2.327 ( -0.962 0.000 0.344) 1.022 2.403 ( 5.911 0.000 -1.256) 6.043 2.434 ( 4.796 0.000 -1.553) 5.041 2.491 ( 2.439 0.000 -0.550) 2.501 2.538 ( 5.892 0.000 -0.025) 5.892 2.572 ( -1.135 0.000 -6.559) 6.656 2.585 ( -0.605 0.000 -1.550) 1.664 2.648 ( 2.460 0.000 1.683) 2.981 2.716 ( 1.476 0.000 -0.318) 1.510 2.761 ( -3.263 0.000 2.630) 4.191 2.810 ( -2.235 0.000 -0.734) 2.352 2.844 ( -0.164 0.000 2.393) 2.399 2.898 ( 1.455 0.000 3.739) 4.012 2.929 ( -1.086 0.000 -2.216) 2.468 3.007 ( -2.480 0.000 4.088) 4.782 3.025 ( 0.716 0.000 1.088) 1.302 3.033 ( -4.417 0.000 1.236) 4.587 3.087 ( -3.351 0.000 -1.337) 3.608 3.100 ( -4.510 0.000 3.806) 5.901 3.162 ( -2.725 0.000 4.470) 5.235 3.225 ( -0.514 0.000 4.506) 4.535 3.233 ( -5.391 0.000 1.544) 5.608 3.274 ( -4.025 0.000 -0.331) 4.039 3.351 ( -2.134 0.000 -1.095) 2.399 3.404 ( -1.369 0.000 -0.080) 1.371 3.423 ( -1.840 0.000 0.035) 1.840 3.474 ( -0.146 0.000 -0.462) 0.485 3.564 ( 4.063 0.000 1.394) 4.295 3.567 ( -1.375 0.000 -0.047) 1.376 3.577 ( -3.830 0.000 -0.462) 3.858 3.640 ( 0.036 0.000 1.874) 1.875 3.643 ( 2.882 0.000 -2.286) 3.679 3.653 ( -0.970 0.000 0.678) 1.183 3.700 ( -3.118 0.000 -1.623) 3.515 3.729 ( 2.640 0.000 1.257) 2.924 3.761 ( 1.874 0.000 -0.398) 1.915 3.791 ( -1.573 0.000 -2.519) 2.970 3.986 ( -3.517 0.000 0.616) 3.571 4.028 ( 2.431 0.000 1.060) 2.652 4.047 ( -6.755 0.000 -1.338) 6.887 4.054 ( 1.532 0.000 0.312) 1.563 4.129 ( 2.750 0.000 -0.199) 2.758 4.151 ( 2.347 0.000 -0.813) 2.484 4.624 ( 1.563 0.000 -0.596) 1.673 4.646 ( 1.731 0.000 0.745) 1.885 4.676 ( 0.238 0.000 -1.327) 1.348 4.789 ( -0.244 0.000 -8.773) 8.776 7.620 ( 0.518 0.000 -0.226) 0.565 7.626 ( 0.583 0.000 -0.653) 0.876 7.651 ( 0.089 0.000 0.457) 0.466 7.661 ( 0.033 0.000 0.001) 0.033 7.955 ( 1.603 0.000 1.756) 2.377 8.029 ( -0.187 0.000 -1.224) 1.238 8.233 ( 3.049 0.000 2.870) 4.187 8.330 ( 0.609 0.000 -0.743) 0.961 8.380 ( 1.160 0.000 0.281) 1.194 8.393 ( 0.658 0.000 -0.277) 0.714 8.543 ( 2.881 0.000 0.353) 2.903 8.560 ( 2.429 0.000 -0.367) 2.457 9.269 ( -0.096 0.000 3.070) 3.072 9.412 ( -3.387 0.000 -3.049) 4.557 9.534 ( -1.474 0.000 6.394) 6.561 9.725 ( -5.374 0.000 -2.753) 6.038 9.978 ( -1.511 0.000 0.693) 1.662 10.027 ( -2.451 0.000 -1.814) 3.049 10.153 ( -2.933 0.000 2.995) 4.192 10.261 ( -5.416 0.000 -1.983) 5.767 19.415 ( 1.201 0.000 0.283) 1.234 19.427 ( 1.198 0.000 -0.258) 1.225 19.601 ( 3.000 0.000 0.876) 3.125 19.737 ( 0.143 0.000 -6.344) 6.345 ======================= Grid point 38 (16/36) ======================= q-point: ( 0.43 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( 4.290 0.000 1.701) 4.616 0.820 ( 1.762 0.000 0.588) 1.857 1.203 ( 10.625 0.000 13.178) 16.927 1.376 ( -4.545 0.000 10.207) 11.173 1.522 ( 5.538 0.000 2.640) 6.135 1.601 ( -1.067 0.000 0.920) 1.409 1.663 ( 3.255 0.000 -1.542) 3.602 1.714 ( -1.220 0.000 -1.965) 2.313 1.794 ( 2.810 0.000 -1.987) 3.442 1.798 ( 6.936 0.000 -4.666) 8.359 1.805 ( 2.110 0.000 -2.957) 3.632 1.876 ( 2.352 0.000 -2.144) 3.183 1.907 ( 5.692 0.000 -2.744) 6.319 2.004 ( 7.743 0.000 1.313) 7.853 2.032 ( 5.406 0.000 0.757) 5.459 2.034 ( -1.678 0.000 -4.022) 4.358 2.208 ( 4.339 0.000 2.245) 4.885 2.210 ( 9.464 0.000 -4.974) 10.692 2.256 ( 7.821 0.000 -3.246) 8.468 2.267 ( -0.667 0.000 3.082) 3.153 2.277 ( 13.198 0.000 -4.153) 13.836 2.302 ( 4.066 0.000 -2.182) 4.614 2.312 ( 6.856 0.000 -1.870) 7.107 2.362 ( 4.383 0.000 -4.047) 5.966 2.385 ( 3.000 0.000 0.380) 3.024 2.424 ( -0.536 0.000 -4.586) 4.617 2.490 ( -0.273 0.000 -0.738) 0.786 2.495 ( 7.232 0.000 1.566) 7.399 2.549 ( -0.165 0.000 -0.830) 0.847 2.581 ( 5.726 0.000 -0.741) 5.774 2.631 ( 3.677 0.000 3.111) 4.816 2.676 ( -1.799 0.000 2.176) 2.823 2.687 ( 0.934 0.000 0.747) 1.196 2.707 ( -1.522 0.000 1.352) 2.035 2.753 ( 5.035 0.000 -1.167) 5.169 2.788 ( 3.145 0.000 -1.401) 3.443 2.838 ( 0.889 0.000 -0.761) 1.170 2.898 ( -2.508 0.000 -2.501) 3.542 2.914 ( -6.176 0.000 1.945) 6.475 2.945 ( 3.996 0.000 1.183) 4.168 2.948 ( -9.233 0.000 4.242) 10.161 2.989 ( 0.295 0.000 -0.001) 0.295 3.018 ( -2.352 0.000 -1.827) 2.979 3.034 ( 0.194 0.000 2.896) 2.902 3.100 ( -1.882 0.000 6.954) 7.204 3.153 ( -1.593 0.000 2.001) 2.558 3.166 ( -6.434 0.000 2.196) 6.799 3.181 ( -3.792 0.000 0.481) 3.822 3.343 ( 0.629 0.000 -0.355) 0.723 3.371 ( -1.852 0.000 0.979) 2.095 3.396 ( 0.204 0.000 -2.112) 2.121 3.441 ( -3.389 0.000 -1.950) 3.910 3.477 ( -0.177 0.000 1.223) 1.235 3.522 ( -1.172 0.000 0.294) 1.208 3.602 ( -1.560 0.000 1.628) 2.255 3.647 ( 3.158 0.000 0.659) 3.226 3.649 ( -2.548 0.000 -0.303) 2.566 3.680 ( 0.267 0.000 -0.794) 0.838 3.728 ( 4.291 0.000 0.664) 4.342 3.768 ( 1.112 0.000 0.409) 1.185 3.779 ( -0.245 0.000 -0.378) 0.450 3.780 ( 0.022 0.000 -0.164) 0.166 3.887 ( -4.284 0.000 -1.832) 4.659 3.904 ( -5.033 0.000 -1.574) 5.273 4.072 ( 1.388 0.000 0.649) 1.533 4.080 ( 0.597 0.000 0.416) 0.727 4.177 ( 1.476 0.000 -0.255) 1.498 4.185 ( 0.691 0.000 -0.542) 0.878 4.650 ( 1.167 0.000 -0.041) 1.167 4.669 ( -0.389 0.000 -0.768) 0.861 4.707 ( 2.648 0.000 -0.880) 2.791 4.759 ( -2.147 0.000 -3.795) 4.360 7.630 ( 0.406 0.000 -0.107) 0.420 7.634 ( 0.093 0.000 -0.294) 0.308 7.654 ( 0.255 0.000 0.150) 0.296 7.660 ( -0.193 0.000 -0.023) 0.195 7.991 ( 1.645 0.000 0.791) 1.826 8.019 ( -0.867 0.000 -0.349) 0.934 8.294 ( 2.409 0.000 1.697) 2.947 8.329 ( -0.806 0.000 0.422) 0.910 8.401 ( 0.654 0.000 0.054) 0.657 8.405 ( 0.277 0.000 -0.109) 0.298 8.594 ( 1.529 0.000 0.162) 1.537 8.600 ( 0.962 0.000 -0.101) 0.967 9.284 ( 1.644 0.000 1.170) 2.018 9.338 ( -3.284 0.000 -1.115) 3.468 9.543 ( 2.118 0.000 1.905) 2.849 9.616 ( -4.536 0.000 -1.246) 4.704 9.960 ( 0.001 0.000 0.388) 0.388 9.980 ( -1.785 0.000 -0.489) 1.850 10.115 ( -0.103 0.000 0.882) 0.888 10.157 ( -3.809 0.000 -0.878) 3.909 19.438 ( 0.784 0.000 0.117) 0.793 19.444 ( 0.278 0.000 -0.144) 0.313 19.660 ( 2.527 0.000 0.081) 2.528 19.710 ( -2.081 0.000 -2.211) 3.036 ======================= Grid point 42 (17/36) ======================= q-point: ( 0.00 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( 0.000 9.294 11.615) 14.876 0.554 ( 0.000 9.674 15.131) 17.959 0.712 ( 0.000 6.275 7.544) 9.813 0.850 ( 0.000 25.782 0.128) 25.783 0.871 ( 0.000 28.073 15.544) 32.089 1.022 ( 0.000 2.673 4.213) 4.989 1.165 ( 0.000 -1.738 2.047) 2.685 1.202 ( 0.000 -3.407 -4.213) 5.418 1.262 ( 0.000 -8.054 1.951) 8.287 1.331 ( 0.000 10.710 1.395) 10.800 1.394 ( 0.000 5.897 -1.457) 6.074 1.493 ( 0.000 4.967 -0.356) 4.980 1.504 ( 0.000 0.190 2.534) 2.541 1.554 ( 0.000 4.442 1.846) 4.811 1.587 ( 0.000 -1.042 -7.150) 7.225 1.646 ( 0.000 1.157 -2.606) 2.851 1.715 ( 0.000 4.907 -2.413) 5.468 1.774 ( 0.000 2.806 -2.575) 3.809 1.820 ( 0.000 2.003 -0.780) 2.149 1.897 ( 0.000 3.958 2.029) 4.448 1.898 ( 0.000 -5.015 -4.094) 6.474 2.017 ( 0.000 6.544 -16.867) 18.092 2.024 ( 0.000 -3.602 -10.381) 10.988 2.088 ( 0.000 5.311 -1.657) 5.564 2.205 ( 0.000 -0.906 6.424) 6.488 2.228 ( 0.000 -1.017 2.857) 3.032 2.322 ( 0.000 -2.210 1.384) 2.608 2.327 ( 0.000 -1.430 0.383) 1.481 2.433 ( 0.000 -8.507 1.638) 8.663 2.467 ( 0.000 -1.275 -1.413) 1.903 2.542 ( 0.000 -2.108 -5.218) 5.628 2.602 ( 0.000 0.530 -9.605) 9.620 2.695 ( 0.000 -4.653 0.821) 4.725 2.736 ( 0.000 5.320 -0.544) 5.348 2.757 ( 0.000 -5.994 2.038) 6.331 2.848 ( 0.000 -6.267 -1.585) 6.465 2.861 ( 0.000 1.258 2.579) 2.869 2.925 ( 0.000 -2.950 1.995) 3.561 2.939 ( 0.000 -0.662 0.114) 0.672 2.963 ( 0.000 -5.539 -1.676) 5.787 2.989 ( 0.000 -0.113 4.472) 4.474 3.017 ( 0.000 -3.765 3.859) 5.391 3.129 ( 0.000 -4.682 6.479) 7.994 3.172 ( 0.000 -5.577 4.153) 6.954 3.263 ( 0.000 3.271 0.406) 3.296 3.276 ( 0.000 0.341 0.883) 0.946 3.354 ( 0.000 4.884 1.334) 5.063 3.389 ( 0.000 0.902 0.753) 1.175 3.403 ( 0.000 0.264 0.673) 0.723 3.426 ( 0.000 0.280 -1.754) 1.776 3.492 ( 0.000 0.487 -0.502) 0.699 3.513 ( 0.000 -0.449 -1.248) 1.326 3.522 ( 0.000 -1.587 0.818) 1.785 3.531 ( 0.000 -0.661 0.752) 1.001 3.545 ( 0.000 0.174 -0.323) 0.367 3.587 ( 0.000 -1.290 -0.901) 1.574 3.621 ( 0.000 2.437 1.007) 2.637 3.660 ( 0.000 0.342 -0.175) 0.384 3.693 ( 0.000 0.575 1.475) 1.583 3.736 ( 0.000 -1.666 -0.515) 1.744 3.804 ( 0.000 4.214 -2.752) 5.033 3.813 ( 0.000 2.241 -3.646) 4.280 3.904 ( 0.000 -2.661 0.347) 2.684 3.908 ( 0.000 -5.441 -0.449) 5.459 4.045 ( 0.000 2.928 -0.387) 2.953 4.082 ( 0.000 1.835 -1.961) 2.686 4.109 ( 0.000 5.930 2.505) 6.438 4.227 ( 0.000 4.192 -2.978) 5.143 4.567 ( 0.000 0.850 0.394) 0.937 4.592 ( 0.000 1.502 -0.818) 1.710 4.648 ( 0.000 -1.187 1.149) 1.652 4.683 ( 0.000 -0.787 -0.435) 0.899 7.602 ( 0.000 -0.634 -0.713) 0.954 7.602 ( 0.000 -0.455 -0.368) 0.585 7.647 ( 0.000 -0.018 0.581) 0.581 7.653 ( 0.000 -0.356 -0.099) 0.370 7.936 ( 0.000 1.813 2.578) 3.152 8.045 ( 0.000 0.504 -1.530) 1.611 8.117 ( 0.000 -3.172 3.384) 4.638 8.242 ( 0.000 -4.495 -2.054) 4.942 8.387 ( 0.000 3.748 0.423) 3.771 8.405 ( 0.000 2.502 -0.354) 2.527 8.505 ( 0.000 1.834 -1.232) 2.210 8.513 ( 0.000 1.467 -0.627) 1.595 9.298 ( 0.000 1.381 4.672) 4.872 9.508 ( 0.000 -1.758 -1.185) 2.120 9.562 ( 0.000 -6.496 6.662) 9.305 9.798 ( 0.000 -6.276 -3.423) 7.149 10.085 ( 0.000 5.076 1.826) 5.395 10.187 ( 0.000 2.591 -1.470) 2.979 10.457 ( 0.000 11.157 -8.589) 14.080 10.457 ( 0.000 4.647 -2.444) 5.251 19.386 ( 0.000 0.787 -0.077) 0.791 19.390 ( 0.000 0.393 -0.161) 0.424 19.448 ( 0.000 -0.996 1.079) 1.469 19.491 ( 0.000 -1.847 -0.736) 1.988 ======================= Grid point 43 (18/36) ======================= q-point: ( 0.14 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 10.422 8.568 16.380) 21.221 0.748 ( 14.827 16.079 6.618) 22.851 0.893 ( 4.529 24.621 -0.572) 25.040 0.937 ( 18.535 4.420 5.047) 19.712 1.071 ( 20.774 10.273 8.703) 24.755 1.206 ( 11.735 2.364 3.673) 12.522 1.293 ( 9.091 -4.898 2.070) 10.532 1.340 ( 13.639 -3.009 2.961) 14.278 1.415 ( 15.299 4.245 -2.315) 16.045 1.443 ( 8.555 3.993 -3.050) 9.922 1.489 ( 6.838 2.645 -1.335) 7.452 1.563 ( 6.111 2.523 2.258) 6.986 1.603 ( 8.302 2.839 0.651) 8.798 1.656 ( 9.490 1.491 0.794) 9.639 1.684 ( 6.700 0.330 -5.324) 8.564 1.724 ( 7.695 3.499 -2.844) 8.918 1.739 ( 3.231 5.117 -3.560) 7.021 1.804 ( 3.354 2.102 -1.379) 4.191 1.888 ( 5.374 -0.931 -3.131) 6.289 1.938 ( 4.464 1.931 1.287) 5.031 1.992 ( 6.765 -0.242 -1.545) 6.944 2.033 ( 1.806 4.460 -7.079) 8.559 2.073 ( 6.102 0.528 -12.861) 14.245 2.138 ( 4.662 5.235 -1.903) 7.264 2.211 ( 0.907 -1.285 6.135) 6.333 2.284 ( 4.244 -2.362 -0.308) 4.866 2.332 ( 0.533 0.005 1.068) 1.194 2.359 ( 4.269 -0.837 -0.288) 4.360 2.452 ( 1.422 -7.265 2.113) 7.699 2.476 ( 0.021 -0.641 -2.151) 2.245 2.556 ( 1.493 -1.582 -6.103) 6.479 2.577 ( -2.692 -0.171 -4.062) 4.876 2.682 ( -1.913 1.596 1.098) 2.723 2.689 ( -0.121 -0.061 0.133) 0.190 2.769 ( 0.075 -7.533 1.600) 7.701 2.809 ( -3.642 -1.807 2.337) 4.690 2.865 ( -0.881 0.134 2.562) 2.713 2.869 ( -3.172 -0.988 -0.964) 3.460 2.898 ( 0.678 -7.277 -2.985) 7.895 2.948 ( 0.721 -1.121 -1.117) 1.739 3.009 ( 0.540 -1.587 5.454) 5.706 3.057 ( 0.894 -3.157 3.671) 4.924 3.091 ( -1.632 -2.253 5.854) 6.481 3.152 ( -2.053 -3.679 3.531) 5.497 3.247 ( -1.690 2.599 1.526) 3.456 3.274 ( -2.096 3.439 0.091) 4.029 3.327 ( -0.866 1.017 1.373) 1.916 3.362 ( -5.151 0.274 -0.396) 5.173 3.401 ( 0.339 0.600 0.943) 1.168 3.436 ( -3.807 -0.151 0.752) 3.883 3.447 ( 1.582 -0.629 0.272) 1.724 3.471 ( -3.208 -0.657 -0.791) 3.369 3.528 ( 0.200 -0.098 1.131) 1.152 3.549 ( 0.579 1.176 -0.201) 1.326 3.571 ( 3.119 -0.408 -0.634) 3.209 3.610 ( 1.629 -0.836 -1.023) 2.097 3.627 ( 0.350 -0.031 1.386) 1.430 3.673 ( 3.416 1.913 1.477) 4.184 3.704 ( -2.845 -1.615 -0.764) 3.360 3.717 ( 3.034 1.297 -0.874) 3.413 3.798 ( -1.251 2.642 -2.623) 3.927 3.850 ( -1.008 1.461 -3.245) 3.699 3.929 ( 1.926 -3.228 0.298) 3.771 3.965 ( 3.299 -4.968 -1.342) 6.113 4.050 ( 0.385 2.408 0.159) 2.444 4.098 ( 1.384 1.280 -1.158) 2.213 4.111 ( 0.015 4.245 1.590) 4.533 4.208 ( -2.312 3.233 -1.381) 4.208 4.584 ( 1.663 0.518 -0.069) 1.743 4.632 ( 0.233 -1.172 -0.540) 1.311 4.651 ( 1.620 -1.150 -2.362) 3.087 4.699 ( 1.951 -2.481 -2.792) 4.213 7.605 ( 0.394 -0.418 -0.402) 0.701 7.608 ( 0.524 -0.524 -0.654) 0.989 7.648 ( 0.093 -0.007 0.525) 0.533 7.655 ( 0.151 -0.331 -0.011) 0.364 7.945 ( 0.852 1.871 2.333) 3.110 8.042 ( -0.107 1.110 -1.436) 1.818 8.139 ( 1.931 -3.396 3.117) 4.998 8.255 ( 0.973 -4.835 -1.659) 5.203 8.398 ( 0.994 3.940 0.325) 4.076 8.417 ( 0.894 3.060 -0.604) 3.244 8.515 ( 1.342 1.685 -0.194) 2.163 8.534 ( 1.750 1.377 -0.547) 2.293 9.292 ( -0.475 1.490 4.300) 4.576 9.481 ( -2.087 -0.869 -0.731) 2.376 9.534 ( -2.176 -3.908 5.361) 6.982 9.764 ( -3.080 -5.812 -3.482) 7.442 10.063 ( -1.857 4.703 1.520) 5.280 10.155 ( -2.743 3.305 -2.133) 4.796 10.335 ( -7.982 10.076 -0.859) 12.883 10.406 ( -4.530 3.847 -2.335) 6.385 19.400 ( 1.020 0.945 0.169) 1.401 19.405 ( 1.406 0.728 -0.169) 1.592 19.518 ( 2.422 -2.042 -0.063) 3.169 19.577 ( 7.422 -6.382 -4.489) 10.769 ======================= Grid point 44 (19/36) ======================= q-point: ( 0.29 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 8.665 17.897 5.147) 20.539 0.984 ( 7.984 16.021 7.315) 19.337 1.014 ( 7.924 18.214 5.162) 20.523 1.316 ( 12.562 1.385 8.228) 15.080 1.372 ( 6.441 -2.860 4.556) 8.392 1.539 ( 15.335 1.305 -0.095) 15.391 1.576 ( 12.106 -1.495 -3.593) 12.716 1.587 ( 6.212 2.627 -3.187) 7.460 1.642 ( 7.570 -1.943 -2.354) 8.162 1.675 ( 8.417 0.170 -2.957) 8.923 1.699 ( 14.207 -2.469 1.824) 14.535 1.746 ( 3.245 3.019 -1.901) 4.823 1.796 ( 8.371 4.148 -1.926) 9.539 1.820 ( 9.604 1.714 -1.445) 9.863 1.873 ( 15.927 5.109 3.140) 17.019 1.913 ( 9.219 4.971 1.701) 10.611 1.949 ( 10.599 2.241 -7.002) 12.899 1.987 ( 14.263 1.588 -0.525) 14.360 2.028 ( 7.756 -3.830 -5.134) 10.059 2.055 ( 6.231 0.320 -2.418) 6.691 2.084 ( 6.667 4.104 4.228) 8.897 2.178 ( 7.502 -2.307 -1.364) 7.967 2.237 ( 4.162 0.465 1.138) 4.340 2.270 ( 5.199 1.827 -1.913) 5.833 2.281 ( 8.599 0.485 -5.476) 10.207 2.355 ( 2.475 2.587 1.190) 3.773 2.393 ( 5.929 -1.436 -3.203) 6.890 2.457 ( 0.783 -0.483 -1.135) 1.461 2.492 ( 2.316 -1.078 1.491) 2.958 2.511 ( 8.428 0.917 -1.340) 8.583 2.550 ( 0.306 -3.685 -0.940) 3.815 2.608 ( 2.387 1.369 -4.171) 4.996 2.650 ( -0.330 0.013 1.266) 1.308 2.705 ( -2.763 -3.149 0.679) 4.244 2.713 ( 0.106 -3.291 1.581) 3.653 2.773 ( -2.743 -4.278 -1.846) 5.406 2.815 ( 0.948 -2.789 0.788) 3.050 2.882 ( 0.850 -0.345 1.949) 2.154 2.919 ( 0.991 -1.862 -2.617) 3.361 2.971 ( 1.028 -2.886 -1.183) 3.284 2.997 ( -2.118 -0.819 5.830) 6.257 3.044 ( -0.788 -1.624 3.177) 3.654 3.058 ( -2.551 -0.714 3.672) 4.528 3.095 ( -2.878 -0.624 4.245) 5.166 3.173 ( -4.707 0.875 1.695) 5.079 3.204 ( -4.375 0.536 -0.119) 4.409 3.263 ( -3.512 0.979 1.517) 3.949 3.281 ( -3.322 0.627 -0.159) 3.384 3.347 ( -2.187 -0.381 -0.694) 2.326 3.388 ( -2.017 -1.124 -1.370) 2.685 3.415 ( -1.828 -0.466 1.048) 2.158 3.466 ( -0.178 -0.795 -0.653) 1.044 3.554 ( -2.234 -0.801 0.096) 2.375 3.563 ( -1.292 0.263 -0.020) 1.319 3.606 ( 2.814 1.547 1.557) 3.569 3.624 ( 0.356 -1.095 2.147) 2.436 3.649 ( -0.745 -0.498 0.044) 0.897 3.680 ( 3.153 1.511 -1.391) 3.763 3.731 ( -0.086 2.535 -0.369) 2.564 3.755 ( 0.427 3.433 -0.573) 3.507 3.780 ( 1.492 1.740 -0.611) 2.372 3.804 ( -2.181 1.566 -2.027) 3.365 3.939 ( -1.887 -3.851 0.163) 4.292 3.984 ( -2.532 -4.195 -1.554) 5.140 4.059 ( 0.671 2.127 1.054) 2.467 4.096 ( -1.300 2.408 0.212) 2.745 4.134 ( 1.754 -0.082 -0.550) 1.840 4.160 ( -0.403 1.170 -0.249) 1.262 4.626 ( 1.617 0.178 -0.502) 1.703 4.640 ( 1.629 -0.498 0.524) 1.782 4.671 ( 0.498 -0.502 -1.124) 1.328 4.737 ( 0.768 -4.236 -5.174) 6.731 7.617 ( 0.629 -0.213 -0.246) 0.709 7.622 ( 0.740 -0.320 -0.642) 1.030 7.650 ( 0.035 -0.035 0.461) 0.463 7.658 ( 0.080 -0.282 0.051) 0.298 7.972 ( 1.577 1.920 1.712) 3.017 8.041 ( -0.072 1.557 -1.134) 1.928 8.191 ( 2.723 -4.063 2.425) 5.459 8.274 ( 0.660 -5.072 -0.815) 5.179 8.425 ( 1.390 4.388 0.129) 4.604 8.437 ( 0.957 4.083 -0.496) 4.223 8.560 ( 2.561 1.132 0.347) 2.822 8.579 ( 2.233 1.114 -0.285) 2.512 9.285 ( 0.065 1.793 3.119) 3.598 9.429 ( -3.030 1.615 -2.793) 4.426 9.495 ( -0.772 -3.490 5.126) 6.249 9.678 ( -4.655 -4.652 -2.976) 7.222 10.018 ( -1.942 3.905 0.990) 4.473 10.087 ( -3.269 4.240 -2.500) 5.909 10.190 ( -5.329 4.131 2.742) 7.279 10.285 ( -6.263 2.096 -1.816) 6.849 19.427 ( 1.348 1.309 0.256) 1.897 19.438 ( 1.410 1.314 -0.259) 1.945 19.577 ( 2.803 -2.547 0.676) 3.847 19.672 ( 1.566 -6.071 -4.123) 7.503 ======================= Grid point 45 (20/36) ======================= q-point: ( 0.43 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 4.006 21.918 1.174) 22.312 1.068 ( 1.269 22.641 0.151) 22.677 1.228 ( 9.663 4.111 11.156) 15.321 1.384 ( -3.996 1.806 7.952) 9.081 1.511 ( 6.103 -2.317 3.531) 7.422 1.608 ( -2.529 -0.625 2.638) 3.707 1.686 ( 3.732 2.455 -3.277) 5.540 1.738 ( -0.655 1.809 -2.890) 3.472 1.790 ( 6.598 -0.175 -3.210) 7.339 1.824 ( 3.893 1.121 -3.798) 5.553 1.847 ( 3.366 3.838 -1.865) 5.435 1.897 ( -0.372 1.152 -2.642) 2.906 1.916 ( 7.678 1.915 -1.912) 8.141 2.003 ( 3.971 0.449 1.935) 4.440 2.022 ( 7.150 1.663 -0.116) 7.342 2.058 ( 1.066 1.348 -3.282) 3.704 2.186 ( 3.921 -1.744 1.278) 4.477 2.192 ( 5.319 -4.844 -0.593) 7.218 2.206 ( 6.969 -0.187 -4.034) 8.054 2.242 ( 7.321 -2.950 -0.437) 7.905 2.281 ( 4.888 -0.404 -2.095) 5.334 2.302 ( 4.023 -0.016 -2.610) 4.795 2.333 ( 6.189 0.837 -2.776) 6.834 2.366 ( 2.734 0.157 -1.239) 3.005 2.395 ( 3.101 -1.487 -1.725) 3.847 2.421 ( -3.087 -0.321 -3.693) 4.824 2.473 ( 8.790 -0.023 2.763) 9.214 2.523 ( 2.318 0.536 0.106) 2.382 2.537 ( 0.894 -1.635 -0.574) 1.950 2.596 ( 0.168 -3.399 2.051) 3.973 2.609 ( 0.647 -0.210 -0.022) 0.680 2.619 ( -0.237 -1.297 1.543) 2.030 2.659 ( 1.467 -3.646 2.640) 4.734 2.699 ( 0.190 0.754 -0.781) 1.102 2.759 ( 2.216 -1.062 -1.816) 3.056 2.776 ( 7.196 1.339 -2.458) 7.721 2.817 ( -0.130 -1.232 1.625) 2.043 2.875 ( -1.409 -0.304 -0.458) 1.513 2.923 ( -2.399 0.041 2.389) 3.386 2.956 ( -0.631 -0.666 1.641) 1.880 2.971 ( -5.770 1.067 3.591) 6.879 2.987 ( -2.211 0.295 1.408) 2.638 3.041 ( 0.747 0.449 3.299) 3.412 3.058 ( 2.696 2.778 0.178) 3.875 3.077 ( -2.554 -1.956 4.601) 5.615 3.130 ( -2.307 1.169 -1.611) 3.047 3.189 ( -2.789 0.954 1.134) 3.158 3.216 ( -3.060 2.491 0.974) 4.065 3.346 ( 1.019 0.095 -0.777) 1.285 3.371 ( -1.535 -0.100 0.780) 1.725 3.383 ( 0.923 -0.961 -2.392) 2.739 3.429 ( -3.071 -1.170 -1.977) 3.836 3.472 ( -2.317 0.294 0.617) 2.416 3.501 ( -1.026 -1.691 -0.032) 1.978 3.582 ( -2.143 -1.761 2.090) 3.473 3.639 ( -2.408 -0.541 0.032) 2.468 3.703 ( 3.282 2.058 0.341) 3.889 3.729 ( 1.292 3.601 -0.544) 3.864 3.732 ( 1.879 2.396 0.005) 3.045 3.770 ( -1.379 -0.210 -0.399) 1.451 3.781 ( 1.088 1.137 0.735) 1.737 3.801 ( 0.133 1.748 -0.205) 1.765 3.862 ( -3.560 -2.418 -1.755) 4.648 3.879 ( -4.482 -2.492 -1.867) 5.457 4.081 ( 0.988 0.992 0.628) 1.534 4.090 ( 0.126 1.083 0.329) 1.139 4.165 ( 0.985 -1.220 -0.253) 1.588 4.171 ( 0.430 -1.398 -0.374) 1.510 4.653 ( 1.107 0.264 0.002) 1.138 4.668 ( -0.099 -0.077 -0.678) 0.689 4.695 ( 2.037 -1.083 -0.582) 2.379 4.731 ( -1.148 -2.536 -2.597) 3.807 7.630 ( 0.511 0.035 -0.071) 0.517 7.634 ( 0.212 0.054 -0.307) 0.378 7.651 ( 0.163 -0.283 0.183) 0.374 7.657 ( -0.215 -0.312 -0.026) 0.380 8.007 ( 1.578 1.853 0.795) 2.560 8.033 ( -0.803 1.723 -0.287) 1.922 8.245 ( 2.128 -4.705 1.400) 5.350 8.275 ( -0.648 -5.048 0.237) 5.095 8.449 ( 0.747 4.747 -0.042) 4.805 8.453 ( 0.387 4.677 -0.222) 4.698 8.608 ( 1.505 0.868 0.250) 1.756 8.615 ( 0.844 0.895 -0.011) 1.230 9.303 ( 1.735 2.086 1.168) 2.953 9.358 ( -3.244 2.156 -1.144) 4.059 9.511 ( 2.147 -3.339 1.719) 4.326 9.580 ( -4.176 -3.695 -1.251) 5.714 9.995 ( 0.057 3.541 0.474) 3.573 10.024 ( -2.436 4.235 -0.813) 4.952 10.123 ( -0.531 0.635 1.032) 1.323 10.166 ( -4.253 0.730 -0.862) 4.401 19.452 ( 0.846 1.568 0.106) 1.785 19.458 ( 0.337 1.606 -0.159) 1.648 19.631 ( 2.215 -3.043 0.070) 3.765 19.669 ( -1.279 -4.102 -1.679) 4.613 ======================= Grid point 49 (21/36) ======================= q-point: ( 0.00 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 0.000 12.724 5.206) 13.748 0.722 ( 0.000 7.783 5.487) 9.523 0.800 ( 0.000 5.131 13.937) 14.851 0.977 ( 0.000 -10.938 7.880) 13.481 0.988 ( 0.000 -3.095 -0.734) 3.180 1.086 ( 0.000 -10.220 0.571) 10.236 1.219 ( 0.000 8.592 9.555) 12.850 1.313 ( 0.000 10.187 0.946) 10.231 1.428 ( 0.000 21.866 1.981) 21.955 1.439 ( 0.000 -1.927 -0.080) 1.929 1.525 ( 0.000 5.953 -1.397) 6.114 1.525 ( 0.000 4.214 1.595) 4.506 1.545 ( 0.000 0.374 -4.199) 4.216 1.581 ( 0.000 -1.266 -4.832) 4.995 1.615 ( 0.000 6.592 2.455) 7.034 1.704 ( 0.000 6.296 -7.404) 9.719 1.783 ( 0.000 0.205 -8.467) 8.469 1.790 ( 0.000 -1.756 -1.920) 2.602 1.899 ( 0.000 6.852 -1.650) 7.048 1.929 ( 0.000 6.152 -2.036) 6.480 1.974 ( 0.000 -2.170 -5.285) 5.713 1.975 ( 0.000 6.475 -1.110) 6.569 2.110 ( 0.000 -6.483 -5.445) 8.466 2.147 ( 0.000 -1.813 0.303) 1.839 2.188 ( 0.000 4.026 0.922) 4.130 2.210 ( 0.000 -5.524 -2.067) 5.898 2.248 ( 0.000 -6.695 -1.037) 6.775 2.268 ( 0.000 -3.310 0.453) 3.341 2.284 ( 0.000 -1.379 4.573) 4.776 2.349 ( 0.000 -11.262 3.015) 11.659 2.471 ( 0.000 1.956 -3.453) 3.969 2.550 ( 0.000 -5.902 -7.503) 9.547 2.644 ( 0.000 2.954 -3.354) 4.470 2.708 ( 0.000 -4.509 -3.542) 5.734 2.762 ( 0.000 2.382 2.496) 3.450 2.822 ( 0.000 1.192 -0.389) 1.254 2.851 ( 0.000 -4.084 0.881) 4.178 2.887 ( 0.000 -2.457 -0.812) 2.588 2.891 ( 0.000 2.035 0.128) 2.039 2.925 ( 0.000 -1.202 -0.174) 1.214 2.992 ( 0.000 -0.089 5.021) 5.022 2.993 ( 0.000 -0.542 5.402) 5.429 3.062 ( 0.000 -2.275 4.600) 5.132 3.070 ( 0.000 -3.947 4.528) 6.007 3.279 ( 0.000 0.265 1.590) 1.612 3.285 ( 0.000 -0.111 1.316) 1.320 3.408 ( 0.000 0.328 0.412) 0.526 3.410 ( 0.000 0.446 0.044) 0.448 3.416 ( 0.000 2.052 0.552) 2.124 3.431 ( 0.000 0.273 -0.428) 0.508 3.491 ( 0.000 -0.112 -0.401) 0.416 3.502 ( 0.000 -0.867 -1.209) 1.488 3.514 ( 0.000 0.347 0.465) 0.580 3.521 ( 0.000 -0.465 0.468) 0.660 3.551 ( 0.000 0.399 -0.638) 0.752 3.563 ( 0.000 -1.093 -0.613) 1.253 3.664 ( 0.000 2.165 0.997) 2.383 3.673 ( 0.000 1.100 0.448) 1.188 3.693 ( 0.000 -0.728 0.413) 0.837 3.701 ( 0.000 -1.851 0.139) 1.857 3.829 ( 0.000 0.294 -1.689) 1.714 3.847 ( 0.000 -1.839 -1.401) 2.312 3.867 ( 0.000 2.406 -1.919) 3.077 3.890 ( 0.000 -0.179 -1.316) 1.328 4.097 ( 0.000 2.133 -1.936) 2.881 4.109 ( 0.000 0.690 -2.446) 2.542 4.203 ( 0.000 4.099 2.311) 4.706 4.250 ( 0.000 -1.000 0.393) 1.074 4.588 ( 0.000 1.425 0.867) 1.668 4.613 ( 0.000 -0.770 0.479) 0.907 4.633 ( 0.000 1.074 -0.157) 1.086 4.662 ( 0.000 -1.498 -0.692) 1.650 7.592 ( 0.000 -0.296 -0.817) 0.869 7.593 ( 0.000 -0.374 -0.737) 0.827 7.648 ( 0.000 0.090 0.531) 0.539 7.650 ( 0.000 -0.091 0.287) 0.301 7.983 ( 0.000 3.297 2.341) 4.043 8.047 ( 0.000 -3.271 1.889) 3.777 8.085 ( 0.000 2.607 -0.805) 2.728 8.156 ( 0.000 -4.670 -1.665) 4.958 8.457 ( 0.000 2.887 -0.088) 2.888 8.461 ( 0.000 3.699 -0.262) 3.708 8.506 ( 0.000 -1.213 0.040) 1.213 8.517 ( 0.000 -1.245 -0.314) 1.284 9.338 ( 0.000 3.135 5.211) 6.081 9.412 ( 0.000 -5.082 6.439) 8.202 9.585 ( 0.000 4.083 -4.247) 5.891 9.680 ( 0.000 -6.250 -4.443) 7.668 10.175 ( 0.000 4.075 1.657) 4.399 10.213 ( 0.000 -0.068 0.458) 0.463 10.535 ( 0.000 3.294 -2.476) 4.121 10.557 ( 0.000 1.348 -4.758) 4.945 19.401 ( 0.000 0.860 0.028) 0.860 19.407 ( 0.000 1.159 -0.334) 1.206 19.429 ( 0.000 -0.710 0.723) 1.013 19.452 ( 0.000 -2.283 -0.365) 2.312 ======================= Grid point 50 (22/36) ======================= q-point: ( 0.14 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 9.853 10.566 13.939) 20.076 0.955 ( 21.541 8.565 4.076) 23.537 1.024 ( 19.393 3.234 1.714) 19.735 1.055 ( 7.221 -9.996 8.604) 15.036 1.178 ( 13.636 -3.976 -0.065) 14.204 1.224 ( 11.134 -3.481 -1.850) 11.811 1.349 ( 10.242 7.470 6.335) 14.172 1.395 ( 7.103 12.219 1.180) 14.182 1.508 ( 7.016 9.400 -0.399) 11.736 1.522 ( 6.162 3.684 -0.849) 7.229 1.584 ( 5.552 -2.017 -3.889) 7.072 1.601 ( 6.403 4.071 -2.894) 8.121 1.641 ( 8.408 1.082 -1.413) 8.594 1.651 ( 5.622 -1.743 -0.921) 5.958 1.712 ( 9.278 7.177 2.047) 11.907 1.788 ( 5.863 2.888 -2.065) 6.854 1.835 ( 6.108 3.203 -7.730) 10.360 1.857 ( 5.671 2.644 -4.362) 7.627 1.929 ( 3.439 5.295 -1.645) 6.525 1.963 ( 3.369 2.015 -3.964) 5.579 2.042 ( 5.774 4.625 -0.765) 7.438 2.056 ( 6.364 1.126 -0.623) 6.493 2.173 ( 5.131 -6.789 -0.495) 8.524 2.185 ( 3.127 1.745 1.228) 3.786 2.202 ( 1.978 4.989 -2.714) 6.014 2.246 ( 3.219 -5.286 -0.238) 6.193 2.258 ( 1.296 -7.421 -0.672) 7.563 2.303 ( 3.696 -2.590 0.356) 4.527 2.331 ( 4.710 -1.982 2.837) 5.845 2.384 ( 3.728 -10.686 3.011) 11.711 2.471 ( 0.253 1.689 -1.940) 2.584 2.542 ( -1.666 -4.562 -4.891) 6.893 2.656 ( 0.939 2.588 -4.156) 4.985 2.710 ( -0.713 -0.321 -1.253) 1.477 2.744 ( -0.901 -1.288 1.477) 2.157 2.758 ( -1.977 -3.811 -1.950) 4.715 2.795 ( -3.756 0.739 -0.816) 3.914 2.830 ( -4.927 -2.819 -1.728) 5.933 2.892 ( 0.604 1.719 0.408) 1.867 2.925 ( 0.401 -1.695 -1.081) 2.050 3.007 ( 1.318 1.315 5.511) 5.817 3.033 ( 1.081 -0.486 4.012) 4.183 3.058 ( -0.167 -1.275 4.795) 4.964 3.074 ( -0.344 -3.834 4.360) 5.817 3.286 ( -0.103 1.857 1.049) 2.135 3.309 ( 0.448 -0.068 0.218) 0.503 3.340 ( -5.379 1.051 0.554) 5.508 3.360 ( -5.433 -0.753 -0.167) 5.488 3.418 ( 0.255 1.033 0.401) 1.137 3.432 ( 0.648 -0.523 0.187) 0.854 3.447 ( -3.652 0.705 0.547) 3.760 3.459 ( -3.827 -0.611 -0.319) 3.888 3.527 ( 1.505 0.206 0.928) 1.780 3.542 ( 3.413 -1.412 0.076) 3.694 3.570 ( 1.531 0.687 -0.610) 1.786 3.589 ( 1.571 -1.250 -0.698) 2.126 3.637 ( -1.607 1.266 0.873) 2.224 3.668 ( -2.186 -1.929 -0.304) 2.931 3.713 ( 3.194 1.825 0.903) 3.787 3.733 ( 3.287 -0.132 -0.049) 3.290 3.834 ( 0.057 1.800 -1.404) 2.284 3.871 ( 1.357 -1.787 -0.831) 2.393 3.891 ( -0.313 0.939 -2.030) 2.258 3.912 ( 2.218 -1.308 -1.965) 3.239 4.093 ( -0.235 2.019 -1.192) 2.356 4.112 ( 0.140 0.049 -1.980) 1.986 4.187 ( -1.482 3.594 2.129) 4.432 4.229 ( -2.123 -0.791 0.527) 2.326 4.597 ( 0.975 0.907 0.369) 1.382 4.614 ( 0.236 -0.861 0.258) 0.930 4.644 ( 0.942 0.541 -0.808) 1.354 4.665 ( 0.398 -1.545 -0.918) 1.841 7.598 ( 0.575 -0.225 -0.706) 0.938 7.600 ( 0.596 -0.332 -0.707) 0.982 7.649 ( 0.104 0.094 0.500) 0.520 7.651 ( 0.128 -0.111 0.297) 0.342 7.994 ( 1.026 3.489 2.159) 4.229 8.062 ( 1.254 -2.929 1.372) 3.469 8.090 ( 0.448 2.158 -0.368) 2.235 8.163 ( 0.606 -4.924 -1.450) 5.169 8.475 ( 1.506 3.051 -0.182) 3.408 8.476 ( 1.374 4.010 -0.214) 4.244 8.520 ( 1.395 -1.046 0.139) 1.749 8.534 ( 1.539 -1.494 -0.298) 2.166 9.334 ( -0.271 3.231 4.733) 5.737 9.407 ( -0.340 -4.721 5.642) 7.365 9.559 ( -2.274 4.029 -3.822) 6.002 9.652 ( -2.478 -6.012 -4.125) 7.700 10.148 ( -2.324 3.885 1.381) 4.732 10.185 ( -2.451 -0.060 0.167) 2.457 10.458 ( -7.647 3.288 -2.397) 8.662 10.467 ( -6.283 2.029 -2.273) 6.983 19.427 ( 1.442 2.025 -0.019) 2.486 19.429 ( 2.303 1.967 -0.171) 3.034 19.473 ( 1.863 -2.672 -0.060) 3.258 19.483 ( 4.183 -3.932 -0.707) 5.785 ======================= Grid point 51 (23/36) ======================= q-point: ( 0.29 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.064 ( 10.783 8.435 11.461) 17.854 1.235 ( 8.975 -9.560 7.484) 15.098 1.341 ( 8.801 15.896 2.587) 18.353 1.380 ( 12.116 8.044 3.792) 15.029 1.433 ( 7.065 13.624 -2.430) 15.538 1.517 ( 15.150 -5.977 -0.511) 16.294 1.586 ( 11.031 1.433 -1.551) 11.231 1.593 ( 9.496 -0.994 -0.596) 9.566 1.639 ( 6.559 1.520 -3.975) 7.819 1.660 ( 7.177 5.378 -1.501) 9.093 1.736 ( 6.716 -2.847 -4.942) 8.810 1.768 ( 7.254 -2.208 -2.684) 8.043 1.798 ( 9.991 0.572 -0.977) 10.055 1.835 ( 7.777 0.006 -0.906) 7.830 1.907 ( 5.691 1.081 1.172) 5.910 1.933 ( 7.478 -2.010 1.283) 7.849 2.008 ( 6.397 2.404 -6.052) 9.128 2.033 ( 10.049 3.199 -4.593) 11.503 2.055 ( 9.885 4.895 -0.601) 11.047 2.102 ( 8.936 -0.340 -0.488) 8.956 2.176 ( 6.153 3.231 -1.326) 7.076 2.188 ( 5.187 5.532 1.552) 7.740 2.227 ( 2.899 -3.853 -1.912) 5.187 2.259 ( 5.313 2.933 3.841) 7.182 2.292 ( 3.517 0.001 -1.792) 3.947 2.327 ( 4.977 -5.576 -0.697) 7.507 2.374 ( 4.615 -1.186 2.013) 5.173 2.441 ( 5.374 -5.569 1.554) 7.893 2.472 ( 8.204 0.968 2.923) 8.762 2.484 ( 0.330 -1.290 0.722) 1.515 2.501 ( 5.576 -3.802 2.727) 7.279 2.522 ( 6.732 -3.529 1.902) 7.835 2.655 ( -3.840 1.113 -2.303) 4.614 2.689 ( -1.885 -0.203 -5.044) 5.389 2.704 ( 0.358 2.920 1.030) 3.117 2.731 ( 0.771 1.079 -3.978) 4.193 2.762 ( 0.988 -2.809 -1.512) 3.340 2.833 ( 4.869 -6.325 -5.921) 9.938 2.906 ( 0.752 1.578 0.811) 1.927 2.936 ( 0.553 -1.552 -0.323) 1.679 2.995 ( -2.645 0.890 5.325) 6.012 3.021 ( -2.222 -1.232 4.622) 5.274 3.046 ( -0.357 0.159 3.687) 3.708 3.072 ( -0.105 -1.874 3.578) 4.040 3.201 ( -6.040 1.939 0.031) 6.343 3.220 ( -5.263 0.285 -1.195) 5.404 3.271 ( -3.050 0.254 0.356) 3.081 3.281 ( -2.825 -0.577 -0.344) 2.904 3.351 ( -3.110 0.990 0.281) 3.276 3.372 ( -2.830 -1.035 -0.283) 3.026 3.418 ( -1.752 1.042 0.002) 2.039 3.445 ( -0.859 -1.558 -0.799) 1.950 3.558 ( -2.331 1.393 0.695) 2.803 3.581 ( -0.606 0.946 0.051) 1.125 3.599 ( 0.585 -1.295 2.048) 2.493 3.615 ( 2.364 -1.103 1.064) 2.818 3.643 ( 1.814 0.919 0.370) 2.067 3.672 ( 3.455 -1.760 -0.547) 3.916 3.772 ( 1.713 2.035 0.545) 2.715 3.797 ( 2.243 -0.199 -0.210) 2.262 3.820 ( -0.961 2.696 -1.545) 3.252 3.854 ( -3.035 3.499 -2.198) 5.127 3.871 ( -1.730 -3.210 -0.445) 3.673 3.914 ( -2.558 -3.368 -2.236) 4.784 4.093 ( 0.284 1.565 0.023) 1.591 4.115 ( 0.134 -0.730 -1.112) 1.337 4.149 ( -1.538 1.962 1.260) 2.793 4.172 ( -2.380 -0.296 0.460) 2.442 4.629 ( 1.689 0.124 -0.228) 1.709 4.632 ( 1.591 -0.304 0.088) 1.622 4.665 ( 0.851 0.065 -0.662) 1.080 4.680 ( 0.856 -1.838 -1.338) 2.430 7.614 ( 0.859 -0.030 -0.423) 0.958 7.617 ( 0.921 -0.261 -0.584) 1.122 7.651 ( -0.027 0.107 0.411) 0.425 7.653 ( 0.025 -0.192 0.240) 0.308 8.024 ( 1.692 3.841 1.638) 4.505 8.086 ( 0.564 2.368 -0.808) 2.565 8.110 ( 1.664 -3.470 1.691) 4.204 8.176 ( 0.415 -5.365 -0.877) 5.452 8.512 ( 1.820 4.314 -0.164) 4.685 8.513 ( 1.815 4.075 -0.201) 4.465 8.562 ( 2.246 -1.262 0.228) 2.586 8.575 ( 2.040 -1.831 -0.202) 2.749 9.333 ( 0.386 3.508 3.325) 4.849 9.406 ( 0.445 -4.186 3.537) 5.499 9.495 ( -3.551 3.832 -2.559) 5.818 9.582 ( -3.864 -5.449 -3.078) 7.355 10.092 ( -2.444 3.482 0.870) 4.342 10.125 ( -2.579 0.002 -0.389) 2.608 10.275 ( -8.372 3.981 -0.088) 9.271 10.310 ( -7.788 0.092 -1.349) 7.905 19.463 ( 1.755 2.681 0.234) 3.213 19.479 ( 1.958 3.307 -0.467) 3.872 19.520 ( 2.314 -3.434 0.361) 4.156 19.560 ( 2.420 -5.646 -1.482) 6.319 ======================= Grid point 52 (24/36) ======================= q-point: ( 0.43 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( 8.721 7.083 7.414) 13.461 1.405 ( -0.413 5.444 4.233) 6.908 1.412 ( 4.880 -3.052 4.475) 7.290 1.488 ( 0.139 6.768 1.827) 7.012 1.534 ( 3.165 19.842 -0.188) 20.094 1.584 ( -1.761 6.426 1.962) 6.946 1.727 ( 3.787 0.222 -4.343) 5.766 1.767 ( 1.283 0.403 -4.102) 4.316 1.804 ( 5.176 -0.048 -4.873) 7.109 1.809 ( 3.733 -1.290 -2.262) 4.551 1.851 ( 4.933 -4.350 1.195) 6.685 1.916 ( 1.159 -1.108 -1.281) 2.052 1.960 ( 2.617 1.780 0.318) 3.181 1.987 ( 5.339 0.720 0.993) 5.478 2.017 ( 8.830 -5.866 -1.115) 10.659 2.070 ( 2.982 -3.924 -3.475) 6.031 2.122 ( 7.670 1.538 -2.545) 8.226 2.181 ( 4.311 -2.586 -4.011) 6.431 2.209 ( 0.914 3.446 -0.532) 3.605 2.252 ( 3.767 4.038 0.038) 5.522 2.263 ( 2.293 -0.221 -2.729) 3.571 2.295 ( 1.315 1.322 -1.244) 2.241 2.332 ( 6.443 -1.203 0.933) 6.620 2.341 ( 2.628 -0.696 0.186) 2.725 2.369 ( 2.416 -0.676 -0.376) 2.537 2.406 ( -1.302 -1.728 -1.292) 2.520 2.415 ( 1.084 -6.062 0.827) 6.213 2.441 ( 0.509 -5.700 1.007) 5.811 2.530 ( -1.141 -0.579 0.026) 1.279 2.543 ( 1.382 -2.246 0.815) 2.760 2.593 ( -0.299 1.234 1.658) 2.088 2.619 ( -1.852 -0.804 1.975) 2.824 2.669 ( 6.238 4.186 0.726) 7.548 2.724 ( 3.671 1.427 -1.051) 4.077 2.744 ( 2.221 -1.013 -0.203) 2.450 2.786 ( 1.775 -2.546 1.916) 3.648 2.844 ( 6.072 4.941 -2.502) 8.218 2.892 ( 2.819 0.390 -1.944) 3.446 2.927 ( -1.175 1.085 3.474) 3.825 2.943 ( 0.107 -0.408 2.908) 2.938 2.963 ( -1.559 -1.287 4.955) 5.351 2.972 ( 1.516 -2.069 3.077) 4.005 3.032 ( -2.145 0.221 1.894) 2.871 3.046 ( -3.543 -1.048 1.918) 4.163 3.131 ( 1.217 3.726 -1.235) 4.110 3.162 ( 0.619 0.885 -2.684) 2.893 3.204 ( -2.385 0.968 0.990) 2.758 3.239 ( -1.614 -0.741 0.781) 1.940 3.345 ( 2.223 -0.885 -1.479) 2.813 3.349 ( 0.158 -1.128 -0.345) 1.191 3.371 ( -1.292 0.423 -0.402) 1.417 3.402 ( -2.362 -2.077 -1.595) 3.527 3.479 ( -2.145 1.787 0.458) 2.829 3.518 ( -2.161 0.338 -0.972) 2.394 3.554 ( -4.864 0.859 1.190) 5.081 3.611 ( -4.354 -2.871 -0.487) 5.238 3.718 ( 3.471 1.163 0.218) 3.667 3.744 ( 2.954 -1.162 -0.731) 3.257 3.774 ( -1.289 0.760 -0.236) 1.514 3.794 ( -1.531 0.587 -1.414) 2.165 3.811 ( -0.377 1.438 -0.155) 1.494 3.821 ( -0.560 0.075 -0.574) 0.805 3.828 ( -0.716 0.564 0.014) 0.912 3.839 ( -2.152 -1.496 -1.405) 2.974 4.104 ( 0.633 1.441 0.393) 1.622 4.114 ( -0.254 1.286 0.073) 1.313 4.137 ( 0.187 -1.522 0.170) 1.543 4.145 ( -0.532 -1.429 0.090) 1.528 4.660 ( 1.140 0.488 0.000) 1.240 4.668 ( 0.944 -0.050 -0.521) 1.080 4.677 ( 0.543 -0.477 -0.115) 0.732 4.690 ( -0.113 -1.640 -0.897) 1.873 7.632 ( 0.738 0.215 -0.105) 0.776 7.635 ( 0.709 -0.041 -0.302) 0.772 7.647 ( -0.300 -0.060 0.215) 0.374 7.650 ( -0.347 -0.341 0.034) 0.488 8.061 ( 1.555 4.065 0.825) 4.430 8.085 ( -0.648 4.011 -0.183) 4.067 8.149 ( 1.698 -5.437 1.028) 5.788 8.174 ( -0.615 -5.622 -0.008) 5.655 8.543 ( 0.877 4.761 -0.111) 4.842 8.544 ( 0.825 4.808 -0.111) 4.880 8.603 ( 1.300 -1.735 0.148) 2.173 8.608 ( 0.815 -1.966 -0.024) 2.128 9.357 ( 1.963 3.851 1.198) 4.486 9.413 ( -2.619 3.440 -1.152) 4.474 9.438 ( 1.415 -3.902 1.368) 4.370 9.499 ( -3.654 -4.888 -1.212) 6.222 10.065 ( 0.337 3.477 0.431) 3.520 10.094 ( -0.546 1.625 -0.972) 1.970 10.134 ( -3.872 1.278 0.910) 4.178 10.167 ( -5.048 -1.056 -0.663) 5.200 19.495 ( 1.092 3.198 0.079) 3.380 19.504 ( 0.349 3.528 -0.309) 3.559 19.563 ( 1.586 -4.092 0.063) 4.389 19.582 ( -0.115 -4.973 -0.804) 5.039 ======================= Grid point 70 (25/36) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( 0.000 0.000 -7.450) 7.450 0.444 ( 0.000 0.000 7.450) 7.450 0.599 ( 0.000 0.000 -11.052) 11.052 0.599 ( 0.000 0.000 11.052) 11.052 1.121 ( 0.000 0.000 -16.695) 16.695 1.121 ( 0.000 0.000 16.695) 16.695 1.137 ( 0.000 0.000 -2.742) 2.742 1.137 ( 0.000 0.000 2.742) 2.742 1.307 ( 0.000 0.000 -1.684) 1.684 1.307 ( 0.000 0.000 1.684) 1.684 1.393 ( 0.000 0.000 -28.385) 28.385 1.393 ( 0.000 0.000 28.385) 28.385 1.506 ( 0.000 0.000 -5.705) 5.705 1.506 ( 0.000 0.000 5.705) 5.705 1.539 ( 0.000 0.000 -3.814) 3.814 1.539 ( 0.000 0.000 3.814) 3.814 1.664 ( 0.000 0.000 -1.306) 1.306 1.664 ( 0.000 0.000 1.306) 1.306 1.773 ( 0.000 0.000 -10.850) 10.850 1.773 ( 0.000 0.000 10.850) 10.850 1.934 ( 0.000 0.000 -9.052) 9.052 1.934 ( 0.000 0.000 9.052) 9.052 1.966 ( 0.000 0.000 -5.111) 5.111 1.966 ( 0.000 0.000 5.111) 5.111 2.293 ( 0.000 0.000 -3.376) 3.376 2.293 ( 0.000 0.000 3.376) 3.376 2.358 ( 0.000 0.000 -1.176) 1.176 2.358 ( 0.000 0.000 1.176) 1.176 2.409 ( 0.000 0.000 -5.145) 5.145 2.409 ( 0.000 0.000 5.145) 5.145 2.586 ( 0.000 0.000 -1.193) 1.193 2.586 ( 0.000 0.000 1.193) 1.193 2.659 ( 0.000 0.000 -1.251) 1.251 2.659 ( 0.000 0.000 1.251) 1.251 2.881 ( 0.000 0.000 -1.417) 1.417 2.881 ( 0.000 0.000 1.417) 1.417 2.910 ( 0.000 0.000 -2.561) 2.561 2.910 ( 0.000 0.000 2.561) 2.561 2.980 ( 0.000 0.000 -0.612) 0.612 2.980 ( 0.000 0.000 0.612) 0.612 3.131 ( 0.000 0.000 -3.227) 3.227 3.131 ( 0.000 0.000 3.227) 3.227 3.179 ( 0.000 0.000 -0.238) 0.238 3.179 ( 0.000 0.000 0.238) 0.238 3.281 ( 0.000 0.000 -0.254) 0.254 3.281 ( 0.000 0.000 0.254) 0.254 3.359 ( 0.000 0.000 -3.764) 3.764 3.359 ( 0.000 0.000 3.764) 3.764 3.409 ( 0.000 0.000 -0.472) 0.472 3.409 ( 0.000 0.000 0.472) 0.472 3.491 ( 0.000 0.000 -1.144) 1.144 3.491 ( 0.000 0.000 1.144) 1.144 3.549 ( 0.000 0.000 -0.131) 0.131 3.549 ( 0.000 0.000 0.131) 0.131 3.568 ( 0.000 0.000 -2.055) 2.055 3.568 ( 0.000 0.000 2.055) 2.055 3.627 ( 0.000 0.000 -2.068) 2.068 3.627 ( 0.000 0.000 2.068) 2.068 3.722 ( 0.000 0.000 -1.198) 1.198 3.722 ( 0.000 0.000 1.198) 1.198 3.744 ( 0.000 0.000 -2.539) 2.539 3.744 ( 0.000 0.000 2.539) 2.539 4.002 ( 0.000 0.000 -2.262) 2.262 4.002 ( 0.000 0.000 2.262) 2.262 4.033 ( 0.000 0.000 -2.275) 2.275 4.033 ( 0.000 0.000 2.275) 2.275 4.050 ( 0.000 0.000 -1.467) 1.467 4.050 ( 0.000 0.000 1.467) 1.467 4.565 ( 0.000 0.000 -0.517) 0.517 4.565 ( 0.000 0.000 0.517) 0.517 4.679 ( 0.000 0.000 -0.888) 0.888 4.679 ( 0.000 0.000 0.888) 0.888 7.603 ( 0.000 0.000 -0.052) 0.052 7.603 ( 0.000 0.000 0.052) 0.052 7.655 ( 0.000 0.000 -0.207) 0.207 7.655 ( 0.000 0.000 0.207) 0.207 7.984 ( 0.000 0.000 -3.847) 3.847 7.984 ( 0.000 0.000 3.847) 3.847 8.232 ( 0.000 0.000 -3.923) 3.923 8.232 ( 0.000 0.000 3.923) 3.923 8.365 ( 0.000 0.000 -0.940) 0.940 8.365 ( 0.000 0.000 0.940) 0.940 8.474 ( 0.000 0.000 -0.943) 0.943 8.474 ( 0.000 0.000 0.943) 0.943 9.393 ( 0.000 0.000 -6.504) 6.504 9.393 ( 0.000 0.000 6.504) 6.504 9.824 ( 0.000 0.000 -2.743) 2.743 9.824 ( 0.000 0.000 2.743) 2.743 10.053 ( 0.000 0.000 -1.810) 1.810 10.053 ( 0.000 0.000 1.810) 1.810 10.333 ( 0.000 0.000 -4.638) 4.638 10.333 ( 0.000 0.000 4.638) 4.638 19.382 ( 0.000 0.000 -0.224) 0.224 19.382 ( 0.000 0.000 0.224) 0.224 19.485 ( 0.000 0.000 -1.541) 1.541 19.485 ( 0.000 0.000 1.541) 1.541 ======================= Grid point 72 (26/36) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 7.293 0.000 -5.248) 8.985 0.532 ( 7.293 0.000 5.248) 8.985 0.935 ( 22.405 0.000 -8.848) 24.089 0.935 ( 22.405 0.000 8.848) 24.089 1.277 ( 10.759 0.000 -2.938) 11.153 1.277 ( 10.759 0.000 2.938) 11.153 1.285 ( 13.159 0.000 -11.889) 17.735 1.285 ( 13.159 0.000 11.889) 17.735 1.383 ( 7.052 0.000 -1.457) 7.201 1.383 ( 7.052 0.000 1.457) 7.201 1.516 ( 12.352 0.000 -23.073) 26.171 1.516 ( 12.352 0.000 23.073) 26.171 1.608 ( 5.217 0.000 -2.463) 5.769 1.608 ( 5.217 0.000 2.463) 5.769 1.620 ( 10.350 0.000 -3.171) 10.825 1.620 ( 10.350 0.000 3.171) 10.825 1.691 ( 2.936 0.000 -2.821) 4.072 1.691 ( 2.936 0.000 2.821) 4.072 1.822 ( 3.097 0.000 -6.726) 7.405 1.822 ( 3.097 0.000 6.726) 7.405 2.013 ( 7.676 0.000 -2.468) 8.063 2.013 ( 7.676 0.000 2.468) 8.063 2.019 ( 5.013 0.000 -5.235) 7.248 2.019 ( 5.013 0.000 5.235) 7.248 2.319 ( 2.922 0.000 -2.540) 3.872 2.319 ( 2.922 0.000 2.540) 3.872 2.336 ( -1.410 0.000 -2.172) 2.590 2.336 ( -1.410 0.000 2.172) 2.590 2.427 ( 1.253 0.000 -6.516) 6.636 2.427 ( 1.253 0.000 6.516) 6.636 2.613 ( -3.483 0.000 -2.114) 4.075 2.613 ( -3.483 0.000 2.114) 4.075 2.624 ( 3.059 0.000 -1.744) 3.521 2.624 ( 3.059 0.000 1.744) 3.521 2.861 ( -2.856 0.000 -1.084) 3.055 2.861 ( -2.856 0.000 1.084) 3.055 2.905 ( -0.477 0.000 -2.471) 2.517 2.905 ( -0.477 0.000 2.471) 2.517 2.942 ( 0.124 0.000 -3.301) 3.303 2.942 ( 0.124 0.000 3.301) 3.303 3.143 ( -1.175 0.000 -2.423) 2.693 3.143 ( -2.558 0.000 0.520) 2.611 3.143 ( -2.295 0.000 -0.882) 2.458 3.143 ( -0.855 0.000 2.785) 2.913 3.272 ( -0.793 0.000 -1.209) 1.445 3.272 ( -0.793 0.000 1.209) 1.445 3.340 ( -2.427 0.000 -1.443) 2.824 3.340 ( -2.427 0.000 1.443) 2.824 3.435 ( 1.267 0.000 -2.584) 2.877 3.435 ( 1.267 0.000 2.584) 2.877 3.463 ( -3.497 0.000 -0.795) 3.587 3.463 ( -3.497 0.000 0.795) 3.587 3.540 ( 1.132 0.000 -1.756) 2.089 3.540 ( 1.132 0.000 1.756) 2.089 3.563 ( 1.025 0.000 -2.773) 2.956 3.563 ( 1.025 0.000 2.773) 2.956 3.680 ( -0.962 0.000 -3.307) 3.444 3.680 ( -0.962 0.000 3.307) 3.444 3.684 ( 3.605 0.000 -1.343) 3.847 3.684 ( 3.605 0.000 1.343) 3.847 3.768 ( -1.507 0.000 -1.970) 2.480 3.768 ( -1.507 0.000 1.970) 2.480 4.014 ( 1.194 0.000 -1.687) 2.067 4.014 ( 1.194 0.000 1.687) 2.067 4.061 ( 0.930 0.000 -3.780) 3.893 4.061 ( 0.930 0.000 3.780) 3.893 4.078 ( 2.311 0.000 -1.130) 2.572 4.078 ( 2.311 0.000 1.130) 2.572 4.586 ( 1.920 0.000 -1.706) 2.569 4.586 ( 1.920 0.000 1.706) 2.569 4.673 ( -0.241 0.000 -1.798) 1.814 4.673 ( -0.241 0.000 1.798) 1.814 7.607 ( 0.368 0.000 -0.088) 0.379 7.607 ( 0.368 0.000 0.088) 0.379 7.656 ( 0.106 0.000 -0.270) 0.290 7.656 ( 0.106 0.000 0.270) 0.290 7.985 ( 0.200 0.000 -3.295) 3.301 7.985 ( 0.200 0.000 3.295) 3.301 8.252 ( 1.665 0.000 -3.991) 4.325 8.252 ( 1.665 0.000 3.991) 4.325 8.370 ( 0.533 0.000 -0.736) 0.909 8.370 ( 0.533 0.000 0.736) 0.909 8.498 ( 2.088 0.000 -0.784) 2.230 8.498 ( 2.088 0.000 0.784) 2.230 9.377 ( -1.405 0.000 -5.920) 6.085 9.377 ( -1.405 0.000 5.920) 6.085 9.758 ( -5.134 0.000 -5.156) 7.276 9.758 ( -5.134 0.000 5.156) 7.276 10.036 ( -1.531 0.000 -1.701) 2.288 10.036 ( -1.531 0.000 1.701) 2.288 10.297 ( -3.194 0.000 -4.237) 5.306 10.297 ( -3.194 0.000 4.237) 5.306 19.396 ( 1.081 0.000 -0.159) 1.093 19.396 ( 1.081 0.000 0.159) 1.093 19.552 ( 4.897 0.000 -2.176) 5.359 19.552 ( 4.897 0.000 2.176) 5.359 ======================= Grid point 74 (27/36) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 7.562 0.000 -2.596) 7.995 0.702 ( 7.562 0.000 2.596) 7.995 1.301 ( 11.023 0.000 -17.880) 21.004 1.301 ( 11.023 0.000 17.880) 21.004 1.462 ( 6.593 0.000 -4.491) 7.978 1.462 ( 6.593 0.000 4.491) 7.978 1.594 ( 13.771 0.000 -15.181) 20.497 1.594 ( 13.771 0.000 15.181) 20.497 1.611 ( 10.865 0.000 -3.398) 11.384 1.611 ( 10.865 0.000 3.398) 11.384 1.683 ( 1.955 0.000 -0.464) 2.010 1.683 ( 1.955 0.000 0.464) 2.010 1.820 ( 6.821 0.000 -3.544) 7.687 1.820 ( 6.821 0.000 3.544) 7.687 1.821 ( 8.938 0.000 -3.907) 9.754 1.821 ( 8.938 0.000 3.907) 9.754 1.913 ( 15.363 0.000 -2.152) 15.513 1.913 ( 15.363 0.000 2.152) 15.513 1.975 ( 18.485 0.000 -4.245) 18.966 1.975 ( 18.485 0.000 4.245) 18.966 2.162 ( 6.991 0.000 -4.329) 8.223 2.162 ( 6.991 0.000 4.329) 8.223 2.190 ( 7.070 0.000 -3.573) 7.921 2.190 ( 7.070 0.000 3.573) 7.921 2.327 ( 1.183 0.000 -1.421) 1.849 2.327 ( 1.183 0.000 1.421) 1.849 2.426 ( 5.618 0.000 -3.126) 6.430 2.426 ( 5.618 0.000 3.126) 6.430 2.452 ( 1.191 0.000 -4.928) 5.070 2.452 ( 1.191 0.000 4.928) 5.070 2.568 ( 1.437 0.000 -1.164) 1.849 2.568 ( 1.437 0.000 1.164) 1.849 2.688 ( 2.273 0.000 -2.228) 3.183 2.688 ( 2.273 0.000 2.228) 3.183 2.797 ( -2.782 0.000 -1.149) 3.010 2.797 ( -2.782 0.000 1.149) 3.010 2.887 ( -1.178 0.000 -2.204) 2.499 2.887 ( -1.178 0.000 2.204) 2.499 2.968 ( 0.999 0.000 -3.544) 3.683 2.968 ( 0.999 0.000 3.544) 3.683 3.059 ( -4.234 0.000 -1.523) 4.500 3.059 ( -4.234 0.000 1.523) 4.500 3.110 ( -2.618 0.000 -2.836) 3.860 3.110 ( -2.618 0.000 2.836) 3.860 3.247 ( -1.737 0.000 -3.141) 3.589 3.247 ( -1.737 0.000 3.141) 3.589 3.261 ( -4.372 0.000 -1.173) 4.527 3.261 ( -4.372 0.000 1.173) 4.527 3.367 ( -2.911 0.000 -2.808) 4.044 3.367 ( -2.911 0.000 2.808) 4.044 3.452 ( -1.489 0.000 -1.917) 2.427 3.452 ( -1.489 0.000 1.917) 2.427 3.569 ( -2.902 0.000 -0.364) 2.924 3.569 ( -2.902 0.000 0.364) 2.924 3.599 ( 3.555 0.000 -2.261) 4.213 3.599 ( 3.555 0.000 2.261) 4.213 3.655 ( -0.149 0.000 -0.770) 0.784 3.655 ( -0.149 0.000 0.770) 0.784 3.728 ( -0.703 0.000 -3.824) 3.888 3.728 ( -0.703 0.000 3.824) 3.888 3.749 ( 2.208 0.000 -0.867) 2.372 3.749 ( 2.208 0.000 0.867) 2.372 4.012 ( -5.504 0.000 -2.022) 5.864 4.012 ( -5.504 0.000 2.022) 5.864 4.049 ( 1.885 0.000 -0.937) 2.105 4.049 ( 1.885 0.000 0.937) 2.105 4.134 ( 2.619 0.000 -0.780) 2.733 4.134 ( 2.619 0.000 0.780) 2.733 4.631 ( 1.777 0.000 -1.814) 2.540 4.631 ( 1.777 0.000 1.814) 2.540 4.682 ( 1.096 0.000 -2.707) 2.920 4.682 ( 1.096 0.000 2.707) 2.920 7.618 ( 0.604 0.000 -0.151) 0.622 7.618 ( 0.604 0.000 0.151) 0.622 7.658 ( 0.049 0.000 -0.314) 0.318 7.658 ( 0.049 0.000 0.314) 0.318 7.995 ( 0.673 0.000 -2.258) 2.356 7.995 ( 0.673 0.000 2.258) 2.356 8.293 ( 1.888 0.000 -3.031) 3.571 8.293 ( 1.888 0.000 3.031) 3.571 8.387 ( 0.886 0.000 -0.394) 0.969 8.387 ( 0.886 0.000 0.394) 0.969 8.552 ( 2.684 0.000 -0.511) 2.732 8.552 ( 2.684 0.000 0.511) 2.732 9.341 ( -1.781 0.000 -4.294) 4.649 9.341 ( -1.781 0.000 4.294) 4.649 9.650 ( -4.394 0.000 -5.388) 6.952 9.650 ( -4.394 0.000 5.388) 6.952 9.997 ( -1.796 0.000 -1.359) 2.252 9.997 ( -1.796 0.000 1.359) 2.252 10.212 ( -4.353 0.000 -3.105) 5.347 10.212 ( -4.353 0.000 3.105) 5.347 19.421 ( 1.180 0.000 -0.341) 1.228 19.421 ( 1.180 0.000 0.341) 1.228 19.639 ( 2.772 0.000 -3.577) 4.526 19.639 ( 2.772 0.000 3.577) 4.526 ======================= Grid point 76 (28/36) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 2.997 0.000 -0.791) 3.100 0.820 ( 2.997 0.000 0.791) 3.100 1.453 ( 3.690 0.000 -9.104) 9.823 1.453 ( 3.690 0.000 9.104) 9.823 1.578 ( 3.896 0.000 -2.857) 4.831 1.578 ( 3.896 0.000 2.857) 4.831 1.676 ( -0.872 0.000 -2.140) 2.310 1.676 ( -0.872 0.000 2.140) 2.310 1.762 ( 2.425 0.000 -8.049) 8.406 1.762 ( 2.425 0.000 8.049) 8.406 1.767 ( 2.770 0.000 -0.248) 2.781 1.767 ( 2.770 0.000 0.248) 2.781 1.925 ( 3.473 0.000 -4.030) 5.320 1.925 ( 3.473 0.000 4.030) 5.320 2.029 ( 7.798 0.000 -1.052) 7.868 2.029 ( 7.798 0.000 1.052) 7.868 2.182 ( 8.846 0.000 -2.587) 9.217 2.182 ( 8.846 0.000 2.587) 9.217 2.256 ( 2.922 0.000 -2.691) 3.972 2.256 ( 2.922 0.000 2.691) 3.972 2.292 ( 4.591 0.000 -2.076) 5.038 2.292 ( 4.591 0.000 2.076) 5.038 2.335 ( 4.719 0.000 -2.496) 5.338 2.335 ( 4.719 0.000 2.496) 5.338 2.340 ( -2.398 0.000 -4.163) 4.804 2.340 ( -2.398 0.000 4.163) 4.804 2.515 ( 4.378 0.000 -2.372) 4.980 2.515 ( 4.378 0.000 2.372) 4.980 2.537 ( 6.999 0.000 -2.448) 7.415 2.537 ( 6.999 0.000 2.448) 7.415 2.683 ( 5.289 0.000 -2.242) 5.744 2.683 ( 5.289 0.000 2.242) 5.744 2.710 ( 0.264 0.000 -1.242) 1.270 2.710 ( 0.264 0.000 1.242) 1.270 2.761 ( 2.533 0.000 -1.253) 2.826 2.761 ( 2.533 0.000 1.253) 2.826 2.848 ( -2.488 0.000 -2.210) 3.328 2.848 ( -2.488 0.000 2.210) 3.328 2.955 ( -2.651 0.000 -1.169) 2.898 2.955 ( -2.651 0.000 1.169) 2.898 2.995 ( -1.209 0.000 -0.656) 1.375 2.995 ( -1.209 0.000 0.656) 1.375 3.015 ( -6.963 0.000 -3.136) 7.637 3.015 ( -6.963 0.000 3.136) 7.637 3.180 ( -2.488 0.000 -0.738) 2.595 3.180 ( -2.488 0.000 0.738) 2.595 3.193 ( -2.394 0.000 -1.831) 3.014 3.193 ( -2.394 0.000 1.831) 3.014 3.352 ( 1.168 0.000 -1.748) 2.102 3.352 ( 1.168 0.000 1.748) 2.102 3.404 ( -2.764 0.000 -2.050) 3.441 3.404 ( -2.764 0.000 2.050) 3.441 3.501 ( 0.823 0.000 -1.605) 1.804 3.501 ( 0.823 0.000 1.605) 1.804 3.640 ( -3.622 0.000 -1.268) 3.838 3.640 ( -3.622 0.000 1.268) 3.838 3.663 ( 1.915 0.000 -0.969) 2.146 3.663 ( 1.915 0.000 0.969) 2.146 3.752 ( 3.049 0.000 -2.029) 3.662 3.752 ( 3.049 0.000 2.029) 3.662 3.775 ( 0.397 0.000 -0.358) 0.535 3.775 ( 0.397 0.000 0.358) 0.535 3.876 ( -5.579 0.000 -0.936) 5.657 3.876 ( -5.579 0.000 0.936) 5.657 4.082 ( 0.952 0.000 -0.292) 0.996 4.082 ( 0.952 0.000 0.292) 0.996 4.176 ( 1.107 0.000 -0.300) 1.147 4.176 ( 1.107 0.000 0.300) 1.147 4.655 ( 0.557 0.000 -0.598) 0.817 4.655 ( 0.557 0.000 0.598) 0.817 4.705 ( 0.698 0.000 -1.326) 1.499 4.705 ( 0.698 0.000 1.326) 1.499 7.630 ( 0.377 0.000 -0.122) 0.396 7.630 ( 0.377 0.000 0.122) 0.396 7.658 ( -0.072 0.000 -0.188) 0.202 7.658 ( -0.072 0.000 0.188) 0.202 8.008 ( 0.394 0.000 -0.840) 0.928 8.008 ( 0.394 0.000 0.840) 0.928 8.323 ( 0.817 0.000 -1.121) 1.387 8.323 ( 0.817 0.000 1.121) 1.387 8.402 ( 0.458 0.000 -0.116) 0.472 8.402 ( 0.458 0.000 0.116) 0.472 8.597 ( 1.257 0.000 -0.187) 1.270 8.597 ( 1.257 0.000 0.187) 1.270 9.311 ( -0.792 0.000 -1.632) 1.814 9.311 ( -0.792 0.000 1.632) 1.814 9.584 ( -1.632 0.000 -2.172) 2.716 9.584 ( -1.632 0.000 2.172) 2.716 9.969 ( -0.678 0.000 -0.606) 0.910 9.969 ( -0.678 0.000 0.606) 0.910 10.136 ( -2.169 0.000 -1.231) 2.494 10.136 ( -2.169 0.000 1.231) 2.494 19.441 ( 0.523 0.000 -0.178) 0.553 19.441 ( 0.523 0.000 0.178) 0.553 19.673 ( 0.611 0.000 -1.431) 1.556 19.673 ( 0.611 0.000 1.431) 1.556 ======================= Grid point 84 (29/36) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 0.000 3.759 -7.211) 8.132 0.602 ( 0.000 3.759 7.211) 8.132 0.813 ( 0.000 26.003 -4.290) 26.355 0.813 ( 0.000 26.003 4.290) 26.355 1.106 ( 0.000 -2.563 -5.640) 6.195 1.106 ( 0.000 -2.563 5.640) 6.195 1.203 ( 0.000 2.699 -11.492) 11.805 1.203 ( 0.000 2.699 11.492) 11.805 1.318 ( 0.000 7.539 -5.401) 9.273 1.318 ( 0.000 7.539 5.401) 9.273 1.415 ( 0.000 2.002 -11.541) 11.714 1.415 ( 0.000 2.002 11.541) 11.714 1.553 ( 0.000 -0.428 -7.654) 7.666 1.553 ( 0.000 -0.428 7.654) 7.666 1.587 ( 0.000 6.334 -2.830) 6.937 1.587 ( 0.000 6.334 2.830) 6.937 1.676 ( 0.000 1.126 -0.137) 1.134 1.676 ( 0.000 1.126 0.137) 1.134 1.792 ( 0.000 3.264 -5.846) 6.695 1.792 ( 0.000 3.264 5.846) 6.695 1.853 ( 0.000 -4.629 -5.115) 6.899 1.853 ( 0.000 -4.629 5.115) 6.899 2.029 ( 0.000 5.219 -4.600) 6.957 2.029 ( 0.000 5.219 4.600) 6.957 2.270 ( 0.000 -1.571 -1.081) 1.907 2.270 ( 0.000 -1.571 1.081) 1.907 2.365 ( 0.000 -0.075 -0.676) 0.680 2.365 ( 0.000 -0.075 0.676) 0.680 2.437 ( 0.000 0.390 -4.972) 4.988 2.437 ( 0.000 0.390 4.972) 4.988 2.478 ( 0.000 -7.213 -2.539) 7.647 2.478 ( 0.000 -7.213 2.539) 7.647 2.720 ( 0.000 1.225 -1.251) 1.751 2.720 ( 0.000 1.225 1.251) 1.751 2.803 ( 0.000 -7.103 -2.747) 7.615 2.803 ( 0.000 -7.103 2.747) 7.615 2.907 ( 0.000 -0.380 -2.274) 2.306 2.907 ( 0.000 -0.380 2.274) 2.306 2.942 ( 0.000 -3.610 -0.676) 3.672 2.942 ( 0.000 -3.610 0.676) 3.672 3.053 ( 0.000 -1.639 -0.719) 1.790 3.053 ( 0.000 -1.639 0.719) 1.790 3.207 ( 0.000 -4.400 -1.378) 4.611 3.207 ( 0.000 -4.400 1.378) 4.611 3.279 ( 0.000 2.045 -0.852) 2.215 3.279 ( 0.000 2.045 0.852) 2.215 3.384 ( 0.000 2.378 -1.918) 3.055 3.384 ( 0.000 2.378 1.918) 3.055 3.414 ( 0.000 0.357 -0.310) 0.473 3.414 ( 0.000 0.357 0.310) 0.473 3.488 ( 0.000 -0.299 -0.670) 0.733 3.488 ( 0.000 -0.299 0.670) 0.733 3.537 ( 0.000 -0.658 -0.642) 0.919 3.537 ( 0.000 -0.658 0.642) 0.919 3.559 ( 0.000 -0.951 -1.942) 2.162 3.559 ( 0.000 -0.951 1.942) 2.162 3.645 ( 0.000 1.785 -1.296) 2.206 3.645 ( 0.000 1.785 1.296) 2.206 3.723 ( 0.000 -1.528 -0.891) 1.769 3.723 ( 0.000 -1.528 0.891) 1.769 3.772 ( 0.000 3.876 -0.338) 3.891 3.772 ( 0.000 3.876 0.338) 3.891 3.902 ( 0.000 -4.726 -0.113) 4.727 3.902 ( 0.000 -4.726 0.113) 4.727 4.054 ( 0.000 1.881 -1.145) 2.202 4.054 ( 0.000 1.881 1.145) 2.202 4.165 ( 0.000 6.094 -3.396) 6.977 4.165 ( 0.000 6.094 3.396) 6.977 4.577 ( 0.000 1.325 -0.721) 1.508 4.577 ( 0.000 1.325 0.721) 1.508 4.669 ( 0.000 -1.065 -1.009) 1.467 4.669 ( 0.000 -1.065 1.009) 1.467 7.596 ( 0.000 -0.700 -0.100) 0.707 7.596 ( 0.000 -0.700 0.100) 0.707 7.652 ( 0.000 -0.119 -0.046) 0.128 7.652 ( 0.000 -0.119 0.046) 0.128 7.995 ( 0.000 1.371 -3.381) 3.648 7.995 ( 0.000 1.371 3.381) 3.648 8.187 ( 0.000 -4.044 -3.678) 5.466 8.187 ( 0.000 -4.044 3.678) 5.466 8.396 ( 0.000 3.079 -0.552) 3.128 8.396 ( 0.000 3.079 0.552) 3.128 8.500 ( 0.000 1.754 -0.480) 1.819 8.500 ( 0.000 1.754 0.480) 1.819 9.408 ( 0.000 1.632 -6.557) 6.757 9.408 ( 0.000 1.632 6.557) 6.757 9.706 ( 0.000 -8.717 -6.462) 10.851 9.706 ( 0.000 -8.717 6.462) 10.851 10.134 ( 0.000 5.430 -3.324) 6.366 10.134 ( 0.000 5.430 3.324) 6.366 10.411 ( 0.000 6.574 -1.642) 6.776 10.411 ( 0.000 6.574 1.642) 6.776 19.387 ( 0.000 0.588 -0.119) 0.600 19.387 ( 0.000 0.588 0.119) 0.600 19.472 ( 0.000 -1.413 -1.281) 1.907 19.472 ( 0.000 -1.413 1.281) 1.907 ======================= Grid point 86 (30/36) ======================= q-point: ( 0.14 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 7.057 22.700 -4.688) 24.230 0.839 ( 7.057 22.700 4.688) 24.230 0.939 ( 19.389 3.685 -6.180) 20.681 0.939 ( 19.389 3.685 6.180) 20.681 1.228 ( 8.933 -3.401 -4.271) 10.469 1.228 ( 8.933 -3.401 4.271) 10.469 1.355 ( 11.928 0.337 -5.419) 13.106 1.355 ( 11.928 0.337 5.419) 13.106 1.410 ( 8.325 8.267 -5.209) 12.837 1.410 ( 8.325 8.267 5.209) 12.837 1.522 ( 9.831 -1.286 -9.924) 14.028 1.522 ( 9.831 -1.286 9.924) 14.028 1.660 ( 8.402 6.239 -5.872) 12.000 1.660 ( 8.402 6.239 5.872) 12.000 1.682 ( 9.060 1.922 -3.456) 9.885 1.682 ( 9.060 1.922 3.456) 9.885 1.694 ( 2.772 1.828 -4.072) 5.254 1.694 ( 2.772 1.828 4.072) 5.254 1.833 ( 3.982 2.937 -3.852) 6.270 1.833 ( 3.982 2.937 3.852) 6.270 1.956 ( 8.093 -2.212 -0.709) 8.420 1.956 ( 8.093 -2.212 0.709) 8.420 2.076 ( 4.433 4.321 -4.652) 7.743 2.076 ( 4.433 4.321 4.652) 7.743 2.291 ( 2.118 -1.922 -0.777) 2.964 2.291 ( 2.118 -1.922 0.777) 2.964 2.363 ( -0.117 1.225 -2.427) 2.721 2.363 ( -0.117 1.225 2.427) 2.721 2.451 ( 1.868 0.753 -3.558) 4.089 2.451 ( 1.868 0.753 3.558) 4.089 2.503 ( 1.521 -6.620 -3.017) 7.432 2.503 ( 1.521 -6.620 3.017) 7.432 2.699 ( -1.302 2.634 -0.278) 2.952 2.699 ( -1.302 2.634 0.278) 2.952 2.816 ( 0.533 -8.185 -3.116) 8.775 2.816 ( 0.533 -8.185 3.116) 8.775 2.851 ( -4.772 -3.280 -1.931) 6.104 2.851 ( -4.772 -3.280 1.931) 6.104 2.915 ( 0.601 -0.814 -2.228) 2.447 2.915 ( 0.601 -0.814 2.228) 2.447 3.080 ( 0.625 -1.786 -1.327) 2.311 3.080 ( 0.625 -1.786 1.327) 2.311 3.171 ( -2.353 -1.987 -1.999) 3.671 3.171 ( -2.353 -1.987 1.999) 3.671 3.272 ( -1.388 1.295 -0.868) 2.088 3.272 ( -1.388 1.295 0.868) 2.088 3.351 ( -3.525 0.614 -0.908) 3.691 3.351 ( -3.525 0.614 0.908) 3.691 3.431 ( 0.127 -0.190 -1.836) 1.850 3.431 ( 0.127 -0.190 1.836) 1.850 3.455 ( -3.004 -0.273 -0.646) 3.085 3.455 ( -3.004 -0.273 0.646) 3.085 3.546 ( 1.873 0.047 -0.360) 1.908 3.546 ( 1.873 0.047 0.360) 1.908 3.577 ( 2.748 0.253 -1.952) 3.380 3.577 ( 2.748 0.253 1.952) 3.380 3.669 ( -2.046 -0.787 -2.508) 3.331 3.669 ( -2.046 -0.787 2.508) 3.331 3.699 ( 2.988 1.521 -0.993) 3.496 3.699 ( 2.988 1.521 0.993) 3.496 3.791 ( -0.761 2.469 -2.031) 3.286 3.791 ( -0.761 2.469 2.031) 3.286 3.940 ( 2.569 -4.582 -1.064) 5.360 3.940 ( 2.569 -4.582 1.064) 5.360 4.067 ( 1.140 1.298 -1.499) 2.287 4.067 ( 1.140 1.298 1.499) 2.287 4.161 ( -0.740 4.735 -3.080) 5.697 4.161 ( -0.740 4.735 3.080) 5.697 4.591 ( 1.350 0.654 -1.266) 1.963 4.591 ( 1.350 0.654 1.266) 1.963 4.664 ( -0.147 -0.892 -1.550) 1.794 4.664 ( -0.147 -0.892 1.550) 1.794 7.601 ( 0.479 -0.577 -0.096) 0.756 7.601 ( 0.479 -0.577 0.096) 0.756 7.654 ( 0.134 -0.107 -0.143) 0.223 7.654 ( 0.134 -0.107 0.143) 0.223 7.998 ( 0.329 1.556 -3.001) 3.396 7.998 ( 0.329 1.556 3.001) 3.396 8.205 ( 1.506 -4.310 -3.491) 5.747 8.205 ( 1.506 -4.310 3.491) 5.747 8.406 ( 0.850 3.444 -0.527) 3.586 8.406 ( 0.850 3.444 0.527) 3.586 8.521 ( 1.821 1.523 -0.659) 2.464 8.521 ( 1.821 1.523 0.659) 2.464 9.392 ( -1.342 1.700 -5.972) 6.352 9.392 ( -1.342 1.700 5.972) 6.352 9.670 ( -3.008 -7.133 -6.557) 10.145 9.670 ( -3.008 -7.133 6.557) 10.145 10.103 ( -2.501 5.152 -2.771) 6.362 10.103 ( -2.501 5.152 2.771) 6.362 10.357 ( -4.620 5.265 -2.542) 7.451 10.357 ( -4.620 5.265 2.542) 7.451 19.403 ( 1.260 0.818 -0.110) 1.506 19.403 ( 1.260 0.818 0.110) 1.506 19.526 ( 4.146 -2.597 -1.228) 5.044 19.526 ( 4.146 -2.597 1.228) 5.044 ======================= Grid point 88 (31/36) ======================= q-point: ( 0.29 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 5.792 23.480 -2.651) 24.328 0.969 ( 5.792 23.480 2.651) 24.328 1.292 ( 10.261 0.253 -14.479) 17.748 1.292 ( 10.261 0.253 14.479) 17.748 1.477 ( 10.240 -1.146 -5.819) 11.834 1.477 ( 10.240 -1.146 5.819) 11.834 1.529 ( 10.409 -0.153 -3.500) 10.983 1.529 ( 10.409 -0.153 3.500) 10.983 1.658 ( 5.474 1.170 -0.388) 5.611 1.658 ( 5.474 1.170 0.388) 5.611 1.737 ( 10.441 0.319 -1.892) 10.616 1.737 ( 10.441 0.319 1.892) 10.616 1.787 ( 9.180 1.486 -1.792) 9.470 1.787 ( 9.180 1.486 1.792) 9.470 1.839 ( 6.063 1.290 -4.107) 7.436 1.839 ( 6.063 1.290 4.107) 7.436 1.957 ( 11.513 2.521 -3.373) 12.258 1.957 ( 11.513 2.521 3.373) 12.258 2.041 ( 17.102 7.351 -7.634) 20.120 2.041 ( 17.102 7.351 7.634) 20.120 2.118 ( 6.675 -2.889 -2.903) 7.832 2.118 ( 6.675 -2.889 2.903) 7.832 2.206 ( 6.794 2.318 -3.572) 8.018 2.206 ( 6.794 2.318 3.572) 8.018 2.357 ( 3.858 -3.616 -4.583) 6.997 2.357 ( 3.858 -3.616 4.583) 6.997 2.374 ( 1.516 3.132 -2.046) 4.036 2.374 ( 1.516 3.132 2.046) 4.036 2.515 ( 1.854 1.549 -2.683) 3.611 2.515 ( 1.854 1.549 2.683) 3.611 2.545 ( 4.938 -0.987 -1.971) 5.408 2.545 ( 4.938 -0.987 1.971) 5.408 2.690 ( 0.054 -0.395 -2.228) 2.263 2.690 ( 0.054 -0.395 2.228) 2.263 2.744 ( -3.407 -5.300 -1.583) 6.496 2.744 ( -3.407 -5.300 1.583) 6.496 2.854 ( 1.216 -4.127 -2.913) 5.196 2.854 ( 1.216 -4.127 2.913) 5.196 2.937 ( 1.514 -1.581 -2.348) 3.210 2.937 ( 1.514 -1.581 2.348) 3.210 3.064 ( -1.956 -0.133 -0.720) 2.088 3.064 ( -1.956 -0.133 0.720) 2.088 3.117 ( -2.918 0.255 -1.827) 3.452 3.117 ( -2.918 0.255 1.827) 3.452 3.209 ( -3.909 -2.028 -0.748) 4.467 3.209 ( -3.909 -2.028 0.748) 4.467 3.273 ( -3.191 0.227 -0.545) 3.245 3.273 ( -3.191 0.227 0.545) 3.245 3.356 ( -3.136 -0.211 -1.728) 3.586 3.356 ( -3.136 -0.211 1.728) 3.586 3.443 ( -1.525 -0.832 -1.685) 2.420 3.443 ( -1.525 -0.832 1.685) 2.420 3.560 ( -2.788 -0.164 -0.325) 2.812 3.560 ( -2.788 -0.164 0.325) 2.812 3.636 ( 1.824 1.116 -1.342) 2.525 3.636 ( 1.824 1.116 1.342) 2.525 3.659 ( 2.739 0.478 -1.146) 3.007 3.659 ( 2.739 0.478 1.146) 3.007 3.739 ( -0.775 2.092 -2.479) 3.335 3.739 ( -0.775 2.092 2.479) 3.335 3.773 ( 1.149 2.087 -0.909) 2.550 3.773 ( 1.149 2.087 0.909) 2.550 3.952 ( -2.669 -4.485 -1.422) 5.409 3.952 ( -2.669 -4.485 1.422) 5.409 4.083 ( 0.045 1.715 -1.306) 2.156 4.083 ( 0.045 1.715 1.306) 2.156 4.144 ( 0.369 1.224 -1.204) 1.756 4.144 ( 0.369 1.224 1.204) 1.756 4.629 ( 1.811 -0.117 -1.203) 2.177 4.629 ( 1.811 -0.117 1.203) 2.177 4.673 ( 0.964 -0.763 -1.811) 2.189 4.673 ( 0.964 -0.763 1.811) 2.189 7.615 ( 0.762 -0.290 -0.130) 0.826 7.615 ( 0.762 -0.290 0.130) 0.826 7.656 ( 0.032 -0.127 -0.228) 0.263 7.656 ( 0.032 -0.127 0.228) 0.263 8.010 ( 0.713 1.763 -2.125) 2.851 8.010 ( 0.713 1.763 2.125) 2.851 8.242 ( 1.726 -4.781 -2.568) 5.695 8.242 ( 1.726 -4.781 2.568) 5.695 8.429 ( 1.188 4.143 -0.335) 4.323 8.429 ( 1.188 4.143 0.335) 4.323 8.570 ( 2.494 1.139 -0.601) 2.807 8.570 ( 2.494 1.139 0.601) 2.807 9.358 ( -1.671 1.898 -4.331) 5.015 9.358 ( -1.671 1.898 4.331) 5.015 9.599 ( -3.209 -4.760 -5.316) 7.824 9.599 ( -3.209 -4.760 5.316) 7.824 10.045 ( -2.542 4.266 -1.881) 5.311 10.045 ( -2.542 4.266 1.881) 5.311 10.241 ( -5.587 2.710 -2.712) 6.776 10.241 ( -5.587 2.710 2.712) 6.776 19.432 ( 1.358 1.283 -0.327) 1.897 19.432 ( 1.358 1.283 0.327) 1.897 19.605 ( 2.769 -3.432 -2.595) 5.117 19.605 ( 2.769 -3.432 2.595) 5.117 ======================= Grid point 90 (32/36) ======================= q-point: ( 0.43 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 2.476 22.353 -0.900) 22.508 1.062 ( 2.476 22.353 0.900) 22.508 1.432 ( 3.347 -0.769 -7.051) 7.842 1.432 ( 3.347 -0.769 7.051) 7.842 1.602 ( 4.354 0.450 -5.729) 7.210 1.602 ( 4.354 0.450 5.729) 7.210 1.670 ( -1.737 0.426 -3.830) 4.227 1.670 ( -1.737 0.426 3.830) 4.227 1.745 ( 5.832 -0.047 -2.673) 6.416 1.745 ( 5.832 -0.047 2.673) 6.416 1.854 ( 0.022 5.166 -2.047) 5.557 1.854 ( 0.022 5.166 2.047) 5.557 1.942 ( 4.055 2.096 -4.923) 6.713 1.942 ( 4.055 2.096 4.923) 6.713 2.025 ( 8.370 0.172 -0.195) 8.374 2.025 ( 8.370 0.172 0.195) 8.374 2.170 ( 7.062 -1.823 -1.150) 7.384 2.170 ( 7.062 -1.823 1.150) 7.384 2.234 ( 1.594 -2.277 -2.555) 3.776 2.234 ( 1.594 -2.277 2.555) 3.776 2.252 ( 6.170 -1.979 -1.948) 6.766 2.252 ( 6.170 -1.979 1.948) 6.766 2.344 ( 1.418 1.296 -2.697) 3.311 2.344 ( 1.418 1.296 2.697) 3.311 2.376 ( -1.026 1.052 -1.552) 2.137 2.376 ( -1.026 1.052 1.552) 2.137 2.508 ( 5.909 -1.529 -1.738) 6.346 2.508 ( 5.909 -1.529 1.738) 6.346 2.571 ( 3.517 1.976 -3.056) 5.061 2.571 ( 3.517 1.976 3.056) 5.061 2.628 ( 0.448 -2.497 -0.591) 2.604 2.628 ( 0.448 -2.497 0.591) 2.604 2.699 ( 4.291 -3.600 -0.336) 5.611 2.699 ( 4.291 -3.600 0.336) 5.611 2.727 ( 0.956 0.298 -0.698) 1.221 2.727 ( 0.956 0.298 0.698) 1.221 2.862 ( 0.691 0.092 -1.766) 1.899 2.862 ( 0.691 0.092 1.766) 1.899 2.970 ( 0.042 1.130 -1.916) 2.224 2.970 ( 0.042 1.130 1.916) 2.224 2.998 ( -3.139 1.261 -0.913) 3.504 2.998 ( -3.139 1.261 0.913) 3.504 3.055 ( -3.339 2.845 -3.035) 5.334 3.055 ( -3.339 2.845 3.035) 5.334 3.137 ( -1.563 -4.074 -0.434) 4.385 3.137 ( -1.563 -4.074 0.434) 4.385 3.211 ( -3.099 1.935 -1.398) 3.912 3.211 ( -3.099 1.935 1.398) 3.912 3.345 ( 1.874 -0.696 -1.183) 2.323 3.345 ( 1.874 -0.696 1.183) 2.323 3.394 ( -2.462 -0.773 -1.691) 3.085 3.394 ( -2.462 -0.773 1.691) 3.085 3.485 ( -0.251 -1.109 -0.989) 1.507 3.485 ( -0.251 -1.109 0.989) 1.507 3.628 ( -4.349 -1.206 -1.712) 4.827 3.628 ( -4.349 -1.206 1.712) 4.827 3.714 ( 2.336 3.112 -0.834) 3.980 3.714 ( 2.336 3.112 0.834) 3.980 3.748 ( 1.652 0.614 -1.591) 2.375 3.748 ( 1.652 0.614 1.591) 2.375 3.794 ( 0.505 1.413 -0.553) 1.599 3.794 ( 0.505 1.413 0.553) 1.599 3.849 ( -4.651 -2.404 -0.753) 5.289 3.849 ( -4.651 -2.404 0.753) 5.289 4.092 ( 0.499 0.958 -0.295) 1.120 4.092 ( 0.499 0.958 0.295) 1.120 4.164 ( 0.730 -1.159 -0.227) 1.389 4.164 ( 0.730 -1.159 0.227) 1.389 4.656 ( 0.671 0.169 -0.443) 0.821 4.656 ( 0.671 0.169 0.443) 0.821 4.694 ( 0.673 -1.014 -0.909) 1.519 4.694 ( 0.673 -1.014 0.909) 1.519 7.630 ( 0.513 0.054 -0.127) 0.532 7.630 ( 0.513 0.054 0.127) 0.532 7.655 ( -0.153 -0.282 -0.173) 0.365 7.655 ( -0.153 -0.282 0.173) 0.365 8.023 ( 0.392 1.822 -0.796) 2.026 8.023 ( 0.392 1.822 0.796) 2.026 8.270 ( 0.748 -5.106 -0.951) 5.247 8.270 ( 0.748 -5.106 0.951) 5.247 8.449 ( 0.584 4.652 -0.100) 4.690 8.449 ( 0.584 4.652 0.100) 4.690 8.613 ( 1.198 0.919 -0.238) 1.529 8.613 ( 1.198 0.919 0.238) 1.529 9.330 ( -0.732 2.104 -1.648) 2.771 9.330 ( -0.732 2.104 1.648) 2.771 9.548 ( -1.326 -3.614 -2.072) 4.372 9.548 ( -1.326 -3.614 2.072) 4.372 10.008 ( -0.847 3.755 -0.832) 3.939 10.008 ( -0.847 3.755 0.832) 3.939 10.146 ( -2.708 0.772 -1.262) 3.085 10.146 ( -2.708 0.772 1.262) 3.085 19.454 ( 0.586 1.562 -0.181) 1.678 19.454 ( 0.586 1.562 0.181) 1.678 19.641 ( 0.716 -3.291 -1.118) 3.548 19.641 ( 0.716 -3.291 1.118) 3.548 ======================= Grid point 98 (33/36) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 0.000 6.860 -3.400) 7.656 0.714 ( 0.000 6.860 3.400) 7.656 0.988 ( 0.000 -6.192 -1.446) 6.359 0.988 ( 0.000 -6.192 1.446) 6.359 1.103 ( 0.000 4.383 -10.791) 11.647 1.103 ( 0.000 4.383 10.791) 11.647 1.346 ( 0.000 6.573 -8.510) 10.752 1.346 ( 0.000 6.573 8.510) 10.752 1.429 ( 0.000 5.553 -10.769) 12.116 1.429 ( 0.000 5.553 10.769) 12.116 1.467 ( 0.000 -1.939 -1.391) 2.386 1.467 ( 0.000 -1.939 1.391) 2.386 1.581 ( 0.000 5.443 -4.435) 7.021 1.581 ( 0.000 5.443 4.435) 7.021 1.620 ( 0.000 -3.384 -8.002) 8.688 1.620 ( 0.000 -3.384 8.002) 8.688 1.746 ( 0.000 11.170 -10.926) 15.625 1.746 ( 0.000 11.170 10.926) 15.625 1.854 ( 0.000 2.611 -3.548) 4.405 1.854 ( 0.000 2.611 3.548) 4.405 1.895 ( 0.000 7.745 -0.912) 7.798 1.895 ( 0.000 7.745 0.912) 7.798 2.117 ( 0.000 2.408 -2.972) 3.825 2.117 ( 0.000 2.408 2.972) 3.825 2.209 ( 0.000 -15.851 -0.954) 15.879 2.209 ( 0.000 -15.851 0.954) 15.879 2.250 ( 0.000 -3.290 -1.848) 3.774 2.250 ( 0.000 -3.290 1.848) 3.774 2.363 ( 0.000 -0.866 -2.270) 2.429 2.363 ( 0.000 -0.866 2.270) 2.429 2.463 ( 0.000 0.062 -1.882) 1.883 2.463 ( 0.000 0.062 1.882) 1.883 2.636 ( 0.000 -3.142 -2.888) 4.268 2.636 ( 0.000 -3.142 2.888) 4.268 2.799 ( 0.000 2.652 -1.584) 3.089 2.799 ( 0.000 2.652 1.584) 3.089 2.870 ( 0.000 -4.137 -0.956) 4.246 2.870 ( 0.000 -4.137 0.956) 4.246 2.902 ( 0.000 -0.315 -1.171) 1.213 2.902 ( 0.000 -0.315 1.171) 1.213 3.049 ( 0.000 0.356 -0.099) 0.370 3.049 ( 0.000 0.356 0.099) 0.370 3.117 ( 0.000 -3.699 -0.440) 3.725 3.117 ( 0.000 -3.699 0.440) 3.725 3.299 ( 0.000 0.321 -0.141) 0.351 3.299 ( 0.000 0.321 0.141) 0.351 3.418 ( 0.000 0.247 -0.084) 0.261 3.418 ( 0.000 0.247 0.084) 0.261 3.423 ( 0.000 1.194 -0.141) 1.202 3.423 ( 0.000 1.194 0.141) 1.202 3.483 ( 0.000 -0.152 -0.190) 0.243 3.483 ( 0.000 -0.152 0.190) 0.243 3.533 ( 0.000 0.146 -1.239) 1.247 3.533 ( 0.000 0.146 1.239) 1.247 3.541 ( 0.000 -0.806 -1.519) 1.720 3.541 ( 0.000 -0.806 1.519) 1.720 3.677 ( 0.000 1.499 -0.223) 1.516 3.677 ( 0.000 1.499 0.223) 1.516 3.698 ( 0.000 -1.098 -0.283) 1.133 3.698 ( 0.000 -1.098 0.283) 1.133 3.820 ( 0.000 0.763 -1.083) 1.325 3.820 ( 0.000 0.763 1.083) 1.325 3.858 ( 0.000 -0.315 -1.371) 1.406 3.858 ( 0.000 -0.315 1.371) 1.406 4.084 ( 0.000 1.065 -0.404) 1.139 4.084 ( 0.000 1.065 0.404) 1.139 4.238 ( 0.000 1.961 -1.459) 2.444 4.238 ( 0.000 1.961 1.459) 2.444 4.606 ( 0.000 1.652 -0.974) 1.918 4.606 ( 0.000 1.652 0.974) 1.918 4.645 ( 0.000 -1.491 -1.082) 1.842 4.645 ( 0.000 -1.491 1.082) 1.842 7.584 ( 0.000 -0.410 -0.067) 0.415 7.584 ( 0.000 -0.410 0.067) 0.415 7.653 ( 0.000 0.063 -0.006) 0.063 7.653 ( 0.000 0.063 0.006) 0.063 8.035 ( 0.000 2.876 -2.758) 3.984 8.035 ( 0.000 2.876 2.758) 3.984 8.111 ( 0.000 -3.978 -2.906) 4.926 8.111 ( 0.000 -3.978 2.906) 4.926 8.457 ( 0.000 3.017 -0.083) 3.018 8.457 ( 0.000 3.017 0.083) 3.018 8.510 ( 0.000 -0.773 -0.364) 0.854 8.510 ( 0.000 -0.773 0.364) 0.854 9.452 ( 0.000 2.924 -5.674) 6.384 9.452 ( 0.000 2.924 5.674) 6.384 9.572 ( 0.000 -5.508 -6.140) 8.248 9.572 ( 0.000 -5.508 6.140) 8.248 10.207 ( 0.000 2.297 -1.327) 2.652 10.207 ( 0.000 2.297 1.327) 2.652 10.504 ( 0.000 2.868 -0.166) 2.873 10.504 ( 0.000 2.868 0.166) 2.873 19.402 ( 0.000 1.041 -0.136) 1.050 19.402 ( 0.000 1.041 0.136) 1.050 19.442 ( 0.000 -1.537 -0.662) 1.674 19.442 ( 0.000 -1.537 0.662) 1.674 ======================= Grid point 100 (34/36) ======================= q-point: ( 0.14 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 20.730 5.189 -2.136) 21.476 0.991 ( 20.730 5.189 2.136) 21.476 1.140 ( 9.655 -3.051 -3.109) 10.592 1.140 ( 9.655 -3.051 3.109) 10.592 1.181 ( 9.012 5.131 -5.729) 11.848 1.181 ( 9.012 5.131 5.729) 11.848 1.417 ( 4.945 1.351 -6.456) 8.244 1.417 ( 4.945 1.351 6.456) 8.244 1.478 ( 4.691 5.423 -4.828) 8.644 1.478 ( 4.691 5.423 4.828) 8.644 1.562 ( 9.318 2.501 -3.665) 10.321 1.562 ( 9.318 2.501 3.665) 10.321 1.649 ( 3.682 -4.745 -2.154) 6.380 1.649 ( 3.682 -4.745 2.154) 6.380 1.719 ( 8.975 3.120 -1.165) 9.573 1.719 ( 8.975 3.120 1.165) 9.573 1.825 ( 7.313 9.678 -7.325) 14.170 1.825 ( 7.313 9.678 7.325) 14.170 1.893 ( 5.102 3.198 -3.539) 6.984 1.893 ( 5.102 3.198 3.539) 6.984 2.016 ( 9.080 6.659 -2.160) 11.465 2.016 ( 9.080 6.659 2.160) 11.465 2.155 ( 3.375 3.080 -2.645) 5.279 2.155 ( 3.375 3.080 2.645) 5.279 2.237 ( 1.678 -9.013 -1.451) 9.282 2.237 ( 1.678 -9.013 1.451) 9.282 2.282 ( 3.862 -6.003 -2.648) 7.613 2.282 ( 3.862 -6.003 2.648) 7.613 2.394 ( 3.841 -1.839 -2.586) 4.982 2.394 ( 3.841 -1.839 2.586) 4.982 2.474 ( 0.954 -0.223 -1.786) 2.037 2.474 ( 0.954 -0.223 1.786) 2.037 2.641 ( 0.311 -3.988 -3.104) 5.064 2.641 ( 0.311 -3.988 3.104) 5.064 2.763 ( -2.662 1.072 -0.995) 3.037 2.763 ( -2.662 1.072 0.995) 3.037 2.798 ( -5.265 -2.503 -1.552) 6.033 2.798 ( -5.265 -2.503 1.552) 6.033 2.905 ( 0.709 -0.349 -0.938) 1.227 2.905 ( 0.709 -0.349 0.938) 1.227 3.070 ( 0.858 0.311 -0.743) 1.177 3.070 ( 0.858 0.311 0.743) 1.177 3.115 ( -0.328 -2.817 -0.657) 2.911 3.115 ( -0.328 -2.817 0.657) 2.911 3.304 ( -0.780 1.495 -0.684) 1.820 3.304 ( -0.780 1.495 0.684) 1.820 3.351 ( -5.238 -0.453 -0.664) 5.299 3.351 ( -5.238 -0.453 0.664) 5.299 3.432 ( 0.314 0.188 -0.630) 0.729 3.432 ( 0.314 0.188 0.630) 0.729 3.452 ( -3.656 -0.119 -0.114) 3.659 3.452 ( -3.656 -0.119 0.114) 3.659 3.549 ( 2.175 0.369 -0.983) 2.415 3.549 ( 2.175 0.369 0.983) 2.415 3.565 ( 3.015 -0.929 -1.511) 3.498 3.565 ( 3.015 -0.929 1.511) 3.498 3.656 ( -2.273 -0.495 -0.962) 2.517 3.656 ( -2.273 -0.495 0.962) 2.517 3.727 ( 3.153 1.069 -0.561) 3.376 3.727 ( 3.153 1.069 0.561) 3.376 3.838 ( 0.163 2.295 -1.964) 3.025 3.838 ( 0.163 2.295 1.964) 3.025 3.878 ( 1.480 -2.428 -1.177) 3.078 3.878 ( 1.480 -2.428 1.177) 3.078 4.089 ( 0.411 0.805 -0.551) 1.059 4.089 ( 0.411 0.805 0.551) 1.059 4.220 ( -1.821 1.637 -1.310) 2.777 4.220 ( -1.821 1.637 1.310) 2.777 4.607 ( 0.316 0.892 -0.709) 1.183 4.607 ( 0.316 0.892 0.709) 1.183 4.646 ( 0.370 -0.888 -0.921) 1.332 4.646 ( 0.370 -0.888 0.921) 1.332 7.592 ( 0.651 -0.343 -0.058) 0.739 7.592 ( 0.651 -0.343 0.058) 0.739 7.654 ( 0.113 0.047 -0.035) 0.128 7.654 ( 0.113 0.047 0.035) 0.128 8.042 ( 0.637 3.154 -2.554) 4.108 8.042 ( 0.637 3.154 2.554) 4.108 8.122 ( 1.008 -4.343 -2.712) 5.219 8.122 ( 1.008 -4.343 2.712) 5.219 8.473 ( 1.424 3.398 -0.026) 3.684 8.473 ( 1.424 3.398 0.026) 3.684 8.526 ( 1.517 -1.025 -0.448) 1.884 8.526 ( 1.517 -1.025 0.448) 1.884 9.438 ( -1.204 3.003 -5.230) 6.149 9.438 ( -1.204 3.003 5.230) 6.149 9.552 ( -1.728 -5.163 -5.712) 7.891 9.552 ( -1.728 -5.163 5.712) 7.891 10.175 ( -2.688 2.282 -1.245) 3.739 10.175 ( -2.688 2.282 1.245) 3.739 10.436 ( -5.918 2.573 -0.500) 6.473 10.436 ( -5.918 2.573 0.500) 6.473 19.427 ( 1.910 1.842 -0.030) 2.654 19.427 ( 1.910 1.842 0.030) 2.654 19.474 ( 2.668 -2.794 -0.231) 3.870 19.474 ( 2.668 -2.794 0.231) 3.870 ======================= Grid point 102 (35/36) ======================= q-point: ( 0.29 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 7.445 3.655 -8.384) 11.793 1.282 ( 7.445 3.655 8.384) 11.793 1.398 ( 9.110 14.125 -1.625) 16.886 1.398 ( 9.110 14.125 1.625) 16.886 1.462 ( 13.687 -0.361 -2.646) 13.945 1.462 ( 13.687 -0.361 2.646) 13.945 1.521 ( 7.627 -0.593 -1.107) 7.730 1.521 ( 7.627 -0.593 1.107) 7.730 1.643 ( 7.222 -1.349 -1.397) 7.479 1.643 ( 7.222 -1.349 1.397) 7.479 1.704 ( 7.784 -3.989 -2.654) 9.140 1.704 ( 7.784 -3.989 2.654) 9.140 1.828 ( 9.891 1.172 -1.989) 10.157 1.828 ( 9.891 1.172 1.989) 10.157 1.899 ( 6.457 4.544 -0.747) 7.931 1.899 ( 6.457 4.544 0.747) 7.931 1.987 ( 7.272 1.915 -2.290) 7.861 1.987 ( 7.272 1.915 2.290) 7.861 2.068 ( 9.008 -0.604 -2.820) 9.459 2.068 ( 9.008 -0.604 2.820) 9.459 2.182 ( 4.638 -0.596 -1.982) 5.079 2.182 ( 4.638 -0.596 1.982) 5.079 2.243 ( 4.655 2.929 -3.027) 6.278 2.243 ( 4.655 2.929 3.027) 6.278 2.311 ( 6.169 -0.509 -1.381) 6.343 2.311 ( 6.169 -0.509 1.381) 6.343 2.421 ( 6.088 2.315 -2.698) 7.050 2.421 ( 6.088 2.315 2.698) 7.050 2.491 ( 5.965 0.282 -0.440) 5.988 2.491 ( 5.965 0.282 0.440) 5.988 2.554 ( 6.068 -1.563 -1.171) 6.374 2.554 ( 6.068 -1.563 1.171) 6.374 2.632 ( -2.202 -3.212 -1.678) 4.241 2.632 ( -2.202 -3.212 1.678) 4.241 2.695 ( -0.391 -1.015 -1.587) 1.924 2.695 ( -0.391 -1.015 1.587) 1.924 2.758 ( 2.034 -4.397 -1.575) 5.094 2.758 ( 2.034 -4.397 1.575) 5.094 2.925 ( 1.292 -0.171 -0.907) 1.588 2.925 ( 1.292 -0.171 0.907) 1.588 3.065 ( -1.207 0.698 -1.281) 1.894 3.065 ( -1.207 0.698 1.281) 1.894 3.096 ( -1.708 -1.979 -1.528) 3.027 3.096 ( -1.708 -1.979 1.528) 3.027 3.204 ( -6.102 0.728 -0.468) 6.163 3.204 ( -6.102 0.728 0.468) 6.163 3.271 ( -3.395 -0.242 -0.247) 3.413 3.271 ( -3.395 -0.242 0.247) 3.413 3.363 ( -3.067 0.602 -0.782) 3.222 3.363 ( -3.067 0.602 0.782) 3.222 3.426 ( -1.842 -0.838 -0.983) 2.250 3.426 ( -1.842 -0.838 0.983) 2.250 3.575 ( -1.649 1.626 -0.740) 2.431 3.575 ( -1.649 1.626 0.740) 2.431 3.631 ( 1.588 -1.598 -0.539) 2.316 3.631 ( 1.588 -1.598 0.539) 2.316 3.652 ( 3.236 -0.323 -1.439) 3.556 3.652 ( 3.236 -0.323 1.439) 3.556 3.785 ( 1.420 1.604 -0.992) 2.361 3.785 ( 1.420 1.604 0.992) 2.361 3.815 ( -1.315 2.575 -1.227) 3.141 3.815 ( -1.315 2.575 1.227) 3.141 3.876 ( -2.354 -3.533 -1.308) 4.442 3.876 ( -2.354 -3.533 1.308) 4.442 4.099 ( 0.567 0.325 -0.599) 0.887 4.099 ( 0.567 0.325 0.599) 0.887 4.169 ( -2.246 0.948 -0.752) 2.551 4.169 ( -2.246 0.948 0.752) 2.551 4.629 ( 1.588 0.067 -0.287) 1.615 4.629 ( 1.588 0.067 0.287) 1.615 4.662 ( 0.943 -0.371 -0.555) 1.155 4.662 ( 0.943 -0.371 0.555) 1.155 7.610 ( 1.019 -0.178 -0.052) 1.036 7.610 ( 1.019 -0.178 0.052) 1.036 7.655 ( -0.057 -0.008 -0.074) 0.093 7.655 ( -0.057 -0.008 0.074) 0.093 8.060 ( 0.950 3.683 -1.911) 4.256 8.060 ( 0.950 3.683 1.911) 4.256 8.148 ( 1.213 -5.081 -2.030) 5.604 8.148 ( 1.213 -5.081 2.030) 5.604 8.511 ( 1.852 4.226 -0.055) 4.614 8.511 ( 1.852 4.226 0.055) 4.614 8.568 ( 2.181 -1.558 -0.438) 2.716 8.568 ( 2.181 -1.558 0.438) 2.716 9.408 ( -1.400 3.331 -4.006) 5.395 9.408 ( -1.400 3.331 4.006) 5.395 9.507 ( -2.235 -4.682 -4.407) 6.807 9.507 ( -2.235 -4.682 4.407) 6.807 10.111 ( -2.803 2.241 -1.074) 3.746 10.111 ( -2.803 2.241 1.074) 3.746 10.284 ( -7.445 1.501 -1.129) 7.678 10.284 ( -7.445 1.501 1.129) 7.678 19.469 ( 1.838 2.846 -0.460) 3.419 19.469 ( 1.838 2.846 0.460) 3.419 19.533 ( 2.447 -4.067 -1.142) 4.882 19.533 ( 2.447 -4.067 1.142) 4.882 ======================= Grid point 104 (36/36) ======================= q-point: ( 0.43 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 5.209 6.425 -5.715) 10.054 1.420 ( 5.209 6.425 5.715) 10.054 1.485 ( -0.336 10.706 -3.169) 11.170 1.485 ( -0.336 10.706 3.169) 11.170 1.575 ( 3.078 0.888 -4.613) 5.616 1.575 ( 3.078 0.888 4.613) 5.616 1.683 ( 0.902 -1.549 -3.193) 3.662 1.683 ( 0.902 -1.549 3.193) 3.662 1.760 ( 6.484 2.258 -1.483) 7.025 1.760 ( 6.484 2.258 1.483) 7.025 1.897 ( -0.037 -1.227 -2.335) 2.638 1.897 ( -0.037 -1.227 2.335) 2.638 1.974 ( 6.278 0.586 -2.384) 6.741 1.974 ( 6.278 0.586 2.384) 6.741 2.012 ( 5.978 -2.632 -1.932) 6.811 2.012 ( 5.978 -2.632 1.932) 6.811 2.120 ( 5.947 -1.254 -1.871) 6.359 2.120 ( 5.947 -1.254 1.871) 6.359 2.207 ( 1.996 -2.482 -0.984) 3.333 2.207 ( 1.996 -2.482 0.984) 3.333 2.271 ( 3.419 5.498 -0.766) 6.519 2.271 ( 3.419 5.498 0.766) 6.519 2.344 ( 3.260 -0.795 -0.572) 3.404 2.344 ( 3.260 -0.795 0.572) 3.404 2.380 ( -1.300 -0.573 -1.312) 1.934 2.380 ( -1.300 -0.573 1.312) 1.934 2.437 ( -0.038 -5.112 -1.124) 5.234 2.437 ( -0.038 -5.112 1.124) 5.234 2.547 ( 0.624 -1.504 -0.796) 1.813 2.547 ( 0.624 -1.504 0.796) 1.813 2.628 ( -2.246 0.613 -1.156) 2.599 2.628 ( -2.246 0.613 1.156) 2.599 2.699 ( 5.291 0.751 -1.331) 5.507 2.699 ( 5.291 0.751 1.331) 5.507 2.752 ( 2.707 2.619 -3.052) 4.848 2.752 ( 2.707 2.619 3.052) 4.848 2.852 ( 6.896 -0.621 -2.353) 7.313 2.852 ( 6.896 -0.621 2.353) 7.313 2.985 ( 1.937 0.597 -0.925) 2.228 2.985 ( 1.937 0.597 0.925) 2.228 3.015 ( -2.977 0.300 -0.516) 3.037 3.015 ( -2.977 0.300 0.516) 3.037 3.060 ( -0.978 -2.553 -1.172) 2.974 3.060 ( -0.978 -2.553 1.172) 2.974 3.119 ( -0.313 2.705 -1.035) 2.914 3.119 ( -0.313 2.705 1.035) 2.914 3.224 ( -0.913 -1.239 -1.515) 2.159 3.224 ( -0.913 -1.239 1.515) 2.159 3.337 ( 0.640 0.420 -0.684) 1.027 3.337 ( 0.640 0.420 0.684) 1.027 3.375 ( -1.917 -1.313 -1.039) 2.545 3.375 ( -1.917 -1.313 1.039) 2.545 3.495 ( -3.232 2.235 -1.224) 4.116 3.495 ( -3.232 2.235 1.224) 4.116 3.589 ( -5.801 -2.899 -1.958) 6.775 3.589 ( -5.801 -2.899 1.958) 6.775 3.726 ( 2.942 -0.035 -0.840) 3.060 3.726 ( 2.942 -0.035 0.840) 3.060 3.775 ( -1.494 -0.238 -0.531) 1.603 3.775 ( -1.494 -0.238 0.531) 1.603 3.809 ( 0.132 1.195 -0.280) 1.234 3.809 ( 0.132 1.195 0.280) 1.234 3.828 ( -0.703 0.048 -0.145) 0.719 3.828 ( -0.703 0.048 0.145) 0.719 4.111 ( 0.434 1.013 -0.328) 1.150 4.111 ( 0.434 1.013 0.328) 1.150 4.143 ( -0.422 -1.009 -0.291) 1.132 4.143 ( -0.422 -1.009 0.291) 1.132 4.661 ( 1.045 0.269 -0.174) 1.093 4.661 ( 1.045 0.269 0.174) 1.093 4.678 ( 0.355 -0.655 -0.311) 0.807 4.678 ( 0.355 -0.655 0.311) 0.807 7.632 ( 0.888 0.086 -0.074) 0.895 7.632 ( 0.888 0.086 0.074) 0.895 7.650 ( -0.456 -0.188 -0.089) 0.501 7.650 ( -0.456 -0.188 0.089) 0.501 8.076 ( 0.476 4.093 -0.740) 4.186 8.076 ( 0.476 4.093 0.740) 4.186 8.168 ( 0.530 -5.669 -0.781) 5.747 8.168 ( 0.530 -5.669 0.781) 5.747 8.542 ( 0.880 4.865 -0.028) 4.945 8.542 ( 0.880 4.865 0.028) 4.945 8.606 ( 1.074 -1.944 -0.184) 2.229 8.606 ( 1.074 -1.944 0.184) 2.229 9.386 ( -0.556 3.869 -1.683) 4.255 9.386 ( -0.556 3.869 1.683) 4.255 9.469 ( -1.063 -4.673 -1.838) 5.133 9.469 ( -1.063 -4.673 1.838) 5.133 10.077 ( -0.218 2.914 -0.815) 3.034 10.077 ( -0.218 2.914 0.815) 3.034 10.151 ( -4.282 -0.278 -0.936) 4.392 10.151 ( -4.282 -0.278 0.936) 4.392 19.498 ( 0.730 3.255 -0.265) 3.346 19.498 ( 0.730 3.255 0.265) 3.346 19.568 ( 0.803 -4.291 -0.580) 4.404 19.568 ( 0.803 -4.291 0.580) 4.404 =================== 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 3/13440 10.0 229.392 286.090 156.901 0.000 0.000 -0.000 3/13440 20.0 66.962 59.742 30.403 0.000 0.000 -0.000 3/13440 30.0 31.340 24.678 13.164 0.000 0.000 -0.000 3/13440 40.0 19.680 14.720 8.057 0.000 0.000 -0.000 3/13440 50.0 14.305 10.432 5.791 0.000 0.000 -0.000 3/13440 60.0 11.269 8.103 4.537 0.000 0.000 -0.000 3/13440 70.0 9.323 6.649 3.742 0.000 0.000 -0.000 3/13440 80.0 7.968 5.655 3.194 0.000 0.000 -0.000 3/13440 90.0 6.968 4.931 2.791 0.000 0.000 -0.000 3/13440 100.0 6.198 4.378 2.482 0.000 0.000 -0.000 3/13440 110.0 5.587 3.942 2.237 0.000 0.000 -0.000 3/13440 120.0 5.088 3.589 2.038 0.000 0.000 -0.000 3/13440 130.0 4.674 3.296 1.873 0.000 0.000 -0.000 3/13440 140.0 4.323 3.048 1.733 0.000 0.000 -0.000 3/13440 150.0 4.023 2.837 1.613 0.000 0.000 -0.000 3/13440 160.0 3.763 2.653 1.509 0.000 0.000 -0.000 3/13440 170.0 3.534 2.493 1.418 0.000 0.000 -0.000 3/13440 180.0 3.333 2.351 1.337 0.000 0.000 -0.000 3/13440 190.0 3.153 2.225 1.265 0.000 0.000 -0.000 3/13440 200.0 2.992 2.111 1.201 0.000 0.000 -0.000 3/13440 210.0 2.847 2.009 1.143 0.000 0.000 -0.000 3/13440 220.0 2.716 1.917 1.090 0.000 0.000 -0.000 3/13440 230.0 2.596 1.833 1.042 0.000 0.000 -0.000 3/13440 240.0 2.487 1.756 0.998 0.000 0.000 -0.000 3/13440 250.0 2.386 1.685 0.958 0.000 0.000 -0.000 3/13440 260.0 2.293 1.620 0.921 0.000 0.000 -0.000 3/13440 270.0 2.208 1.560 0.887 0.000 0.000 -0.000 3/13440 280.0 2.128 1.504 0.855 0.000 0.000 -0.000 3/13440 290.0 2.054 1.452 0.825 0.000 0.000 -0.000 3/13440 300.0 1.985 1.403 0.797 0.000 0.000 -0.000 3/13440 310.0 1.921 1.358 0.772 0.000 0.000 -0.000 3/13440 320.0 1.861 1.315 0.747 0.000 0.000 -0.000 3/13440 330.0 1.804 1.276 0.725 0.000 0.000 -0.000 3/13440 340.0 1.751 1.238 0.703 0.000 0.000 -0.000 3/13440 350.0 1.700 1.203 0.683 0.000 0.000 -0.000 3/13440 360.0 1.653 1.169 0.664 0.000 0.000 -0.000 3/13440 370.0 1.608 1.138 0.646 0.000 0.000 -0.000 3/13440 380.0 1.566 1.108 0.629 0.000 0.000 -0.000 3/13440 390.0 1.526 1.080 0.613 0.000 0.000 -0.000 3/13440 400.0 1.487 1.053 0.598 0.000 0.000 -0.000 3/13440 410.0 1.451 1.027 0.583 0.000 0.000 -0.000 3/13440 420.0 1.416 1.003 0.569 0.000 0.000 -0.000 3/13440 430.0 1.383 0.979 0.556 0.000 0.000 -0.000 3/13440 440.0 1.352 0.957 0.543 0.000 0.000 -0.000 3/13440 450.0 1.322 0.936 0.531 0.000 0.000 -0.000 3/13440 460.0 1.293 0.916 0.520 0.000 0.000 -0.000 3/13440 470.0 1.266 0.896 0.509 0.000 0.000 -0.000 3/13440 480.0 1.239 0.878 0.498 0.000 0.000 -0.000 3/13440 490.0 1.214 0.860 0.488 0.000 0.000 -0.000 3/13440 500.0 1.190 0.843 0.478 0.000 0.000 -0.000 3/13440 510.0 1.166 0.826 0.469 0.000 0.000 -0.000 3/13440 520.0 1.144 0.810 0.460 0.000 0.000 -0.000 3/13440 530.0 1.122 0.795 0.451 0.000 0.000 -0.000 3/13440 540.0 1.101 0.780 0.443 0.000 0.000 -0.000 3/13440 550.0 1.081 0.766 0.435 0.000 0.000 -0.000 3/13440 560.0 1.062 0.753 0.427 0.000 0.000 -0.000 3/13440 570.0 1.044 0.739 0.419 0.000 0.000 -0.000 3/13440 580.0 1.026 0.727 0.412 0.000 0.000 -0.000 3/13440 590.0 1.008 0.714 0.405 0.000 0.000 -0.000 3/13440 600.0 0.991 0.703 0.398 0.000 0.000 -0.000 3/13440 610.0 0.975 0.691 0.392 0.000 0.000 -0.000 3/13440 620.0 0.959 0.680 0.386 0.000 0.000 -0.000 3/13440 630.0 0.944 0.669 0.379 0.000 0.000 -0.000 3/13440 640.0 0.929 0.659 0.373 0.000 0.000 -0.000 3/13440 650.0 0.915 0.649 0.368 0.000 0.000 -0.000 3/13440 660.0 0.901 0.639 0.362 0.000 0.000 -0.000 3/13440 670.0 0.888 0.629 0.357 0.000 0.000 -0.000 3/13440 680.0 0.875 0.620 0.352 0.000 0.000 -0.000 3/13440 690.0 0.862 0.611 0.346 0.000 0.000 -0.000 3/13440 700.0 0.850 0.602 0.341 0.000 0.000 -0.000 3/13440 710.0 0.838 0.594 0.337 0.000 0.000 -0.000 3/13440 720.0 0.826 0.586 0.332 0.000 0.000 -0.000 3/13440 730.0 0.815 0.578 0.327 0.000 0.000 -0.000 3/13440 740.0 0.804 0.570 0.323 0.000 0.000 -0.000 3/13440 750.0 0.793 0.562 0.319 0.000 0.000 -0.000 3/13440 760.0 0.783 0.555 0.315 0.000 0.000 -0.000 3/13440 770.0 0.773 0.548 0.310 0.000 0.000 -0.000 3/13440 780.0 0.763 0.541 0.306 0.000 0.000 -0.000 3/13440 790.0 0.753 0.534 0.303 0.000 0.000 -0.000 3/13440 800.0 0.744 0.527 0.299 0.000 0.000 -0.000 3/13440 810.0 0.734 0.521 0.295 0.000 0.000 -0.000 3/13440 820.0 0.725 0.515 0.292 0.000 0.000 -0.000 3/13440 830.0 0.717 0.508 0.288 0.000 0.000 -0.000 3/13440 840.0 0.708 0.502 0.285 0.000 0.000 -0.000 3/13440 850.0 0.700 0.496 0.281 0.000 0.000 -0.000 3/13440 860.0 0.692 0.491 0.278 0.000 0.000 -0.000 3/13440 870.0 0.684 0.485 0.275 0.000 0.000 -0.000 3/13440 880.0 0.676 0.480 0.272 0.000 0.000 -0.000 3/13440 890.0 0.668 0.474 0.269 0.000 0.000 -0.000 3/13440 900.0 0.661 0.469 0.266 0.000 0.000 -0.000 3/13440 910.0 0.654 0.464 0.263 0.000 0.000 -0.000 3/13440 920.0 0.647 0.459 0.260 0.000 0.000 -0.000 3/13440 930.0 0.640 0.454 0.257 0.000 0.000 -0.000 3/13440 940.0 0.633 0.449 0.254 0.000 0.000 -0.000 3/13440 950.0 0.626 0.444 0.252 0.000 0.000 -0.000 3/13440 960.0 0.620 0.440 0.249 0.000 0.000 -0.000 3/13440 970.0 0.613 0.435 0.247 0.000 0.000 -0.000 3/13440 980.0 0.607 0.431 0.244 0.000 0.000 -0.000 3/13440 990.0 0.601 0.426 0.242 0.000 0.000 -0.000 3/13440 1000.0 0.595 0.422 0.239 0.000 0.000 -0.000 3/13440 Thermal conductivity related properties were written into "kappa-m754.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:16:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|