----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 15:21:03]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.194871028626146 0.000000000000000 0.000000000000000 b -5.097435514313073 8.829017299096233 0.000000000000000 c 0.000000000000000 0.000000000000000 7.234527960000000 Atomic positions (fractional): *1 Sr 0.66666666666667 0.33333333333333 0.00213339474406 87.620 *2 Sr 0.99894419602593 0.25044593350469 0.75000000000000 87.620 3 Sr 0.66666666666667 0.33333333333333 0.49786660525594 87.620 4 Sr 0.74955406649531 0.74849826252123 0.75000000000000 87.620 5 Sr 0.25150173747876 0.00105580397407 0.75000000000000 87.620 6 Sr 0.33333333333333 0.66666666666667 0.99786660525594 87.620 7 Sr 0.33333333333333 0.66666666666667 0.50213339474406 87.620 8 Sr 0.74849826252123 0.99894419602593 0.25000000000000 87.620 9 Sr 0.00105580397407 0.74955406649531 0.25000000000000 87.620 10 Sr 0.25044593350469 0.25150173747876 0.25000000000000 87.620 *11 As 0.62569180256431 0.03291055400784 0.75000000000000 74.922 12 As 0.37430819743569 0.96708944599216 0.25000000000000 74.922 13 As 0.96708944599216 0.59278124855648 0.75000000000000 74.922 14 As 0.59278124855648 0.62569180256431 0.25000000000000 74.922 15 As 0.03291055400784 0.40721875144352 0.25000000000000 74.922 16 As 0.40721875144352 0.37430819743569 0.75000000000000 74.922 *17 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 18 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 *19 O 0.48962840131750 0.15728400155102 0.25000000000000 15.999 *20 O 0.60045078597301 0.47212066531773 0.75000000000000 15.999 *21 O 0.74103023785930 0.09564700990016 0.93745611155074 15.999 22 O 0.12833012065528 0.60045078597301 0.25000000000000 15.999 23 O 0.66765560023352 0.51037159868250 0.25000000000000 15.999 24 O 0.64538322795914 0.74103023785930 0.06254388844926 15.999 25 O 0.52787933468227 0.12833012065528 0.75000000000000 15.999 26 O 0.09564700990016 0.35461677204086 0.06254388844926 15.999 27 O 0.51037159868250 0.84271599844898 0.75000000000000 15.999 28 O 0.87166987934472 0.39954921402699 0.75000000000000 15.999 29 O 0.35461677204086 0.25896976214070 0.93745611155074 15.999 30 O 0.64538322795914 0.74103023785930 0.43745611155074 15.999 31 O 0.25896976214070 0.90435299009984 0.43745611155074 15.999 32 O 0.35461677204086 0.25896976214070 0.56254388844926 15.999 33 O 0.09564700990016 0.35461677204086 0.43745611155074 15.999 34 O 0.39954921402699 0.52787933468227 0.25000000000000 15.999 35 O 0.90435299009984 0.64538322795914 0.56254388844926 15.999 36 O 0.84271599844898 0.33234439976648 0.25000000000000 15.999 37 O 0.90435299009984 0.64538322795914 0.93745611155074 15.999 38 O 0.33234439976648 0.48962840131750 0.75000000000000 15.999 39 O 0.74103023785930 0.09564700990016 0.56254388844926 15.999 40 O 0.15728400155102 0.66765560023352 0.75000000000000 15.999 41 O 0.25896976214070 0.90435299009984 0.06254388844926 15.999 42 O 0.47212066531773 0.87166987934472 0.25000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.194871028626146 0.000000000000000 0.000000000000000 b -5.097435514313073 8.829017299096233 0.000000000000000 c 0.000000000000000 0.000000000000000 7.234527960000000 Atomic positions (fractional): *1 Sr 0.66666666666667 0.33333333333333 0.00213339474406 87.620 > 1 *2 Sr 0.99894419602593 0.25044593350469 0.75000000000000 87.620 > 2 3 Sr 0.66666666666667 0.33333333333333 0.49786660525594 87.620 > 3 4 Sr 0.74955406649531 0.74849826252123 0.75000000000000 87.620 > 4 5 Sr 0.25150173747876 0.00105580397407 0.75000000000000 87.620 > 5 6 Sr 0.33333333333333 0.66666666666667 0.99786660525594 87.620 > 6 7 Sr 0.33333333333333 0.66666666666667 0.50213339474406 87.620 > 7 8 Sr 0.74849826252123 0.99894419602593 0.25000000000000 87.620 > 8 9 Sr 0.00105580397407 0.74955406649531 0.25000000000000 87.620 > 9 10 Sr 0.25044593350469 0.25150173747876 0.25000000000000 87.620 > 10 *11 As 0.62569180256431 0.03291055400784 0.75000000000000 74.922 > 11 12 As 0.37430819743569 0.96708944599216 0.25000000000000 74.922 > 12 13 As 0.96708944599216 0.59278124855648 0.75000000000000 74.922 > 13 14 As 0.59278124855648 0.62569180256431 0.25000000000000 74.922 > 14 15 As 0.03291055400784 0.40721875144352 0.25000000000000 74.922 > 15 16 As 0.40721875144352 0.37430819743569 0.75000000000000 74.922 > 16 *17 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 17 18 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 18 *19 O 0.48962840131750 0.15728400155102 0.25000000000000 15.999 > 19 *20 O 0.60045078597301 0.47212066531773 0.75000000000000 15.999 > 20 *21 O 0.74103023785930 0.09564700990016 0.93745611155074 15.999 > 21 22 O 0.12833012065528 0.60045078597301 0.25000000000000 15.999 > 22 23 O 0.66765560023352 0.51037159868250 0.25000000000000 15.999 > 23 24 O 0.64538322795914 0.74103023785930 0.06254388844926 15.999 > 24 25 O 0.52787933468227 0.12833012065528 0.75000000000000 15.999 > 25 26 O 0.09564700990016 0.35461677204086 0.06254388844926 15.999 > 26 27 O 0.51037159868250 0.84271599844898 0.75000000000000 15.999 > 27 28 O 0.87166987934472 0.39954921402699 0.75000000000000 15.999 > 28 29 O 0.35461677204086 0.25896976214070 0.93745611155074 15.999 > 29 30 O 0.64538322795914 0.74103023785930 0.43745611155074 15.999 > 30 31 O 0.25896976214070 0.90435299009984 0.43745611155074 15.999 > 31 32 O 0.35461677204086 0.25896976214070 0.56254388844926 15.999 > 32 33 O 0.09564700990016 0.35461677204086 0.43745611155074 15.999 > 33 34 O 0.39954921402699 0.52787933468227 0.25000000000000 15.999 > 34 35 O 0.90435299009984 0.64538322795914 0.56254388844926 15.999 > 35 36 O 0.84271599844898 0.33234439976648 0.25000000000000 15.999 > 36 37 O 0.90435299009984 0.64538322795914 0.93745611155074 15.999 > 37 38 O 0.33234439976648 0.48962840131750 0.75000000000000 15.999 > 38 39 O 0.74103023785930 0.09564700990016 0.56254388844926 15.999 > 39 40 O 0.15728400155102 0.66765560023352 0.75000000000000 15.999 > 40 41 O 0.25896976214070 0.90435299009984 0.06254388844926 15.999 > 41 42 O 0.47212066531773 0.87166987934472 0.25000000000000 15.999 > 42 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.194871028626146 0.000000000000000 0.000000000000000 b -5.097435514313073 8.829017299096233 0.000000000000000 c 0.000000000000000 0.000000000000000 14.469055920000001 Atomic positions (fractional): *1 Sr 0.66666666666667 0.33333333333333 0.00106669737203 87.620 > 1 2 Sr 0.66666666666667 0.33333333333333 0.50106669737203 87.620 > 1 *3 Sr 0.99894419602593 0.25044593350469 0.37500000000000 87.620 > 2 4 Sr 0.99894419602593 0.25044593350469 0.87500000000000 87.620 > 2 5 Sr 0.66666666666667 0.33333333333333 0.24893330262797 87.620 > 3 6 Sr 0.66666666666667 0.33333333333333 0.74893330262797 87.620 > 3 7 Sr 0.74955406649531 0.74849826252123 0.37500000000000 87.620 > 4 8 Sr 0.74955406649531 0.74849826252123 0.87500000000000 87.620 > 4 9 Sr 0.25150173747876 0.00105580397407 0.37500000000000 87.620 > 5 10 Sr 0.25150173747876 0.00105580397407 0.87500000000000 87.620 > 5 11 Sr 0.33333333333333 0.66666666666667 0.49893330262797 87.620 > 6 12 Sr 0.33333333333333 0.66666666666667 0.99893330262797 87.620 > 6 13 Sr 0.33333333333333 0.66666666666667 0.25106669737203 87.620 > 7 14 Sr 0.33333333333333 0.66666666666667 0.75106669737203 87.620 > 7 15 Sr 0.74849826252123 0.99894419602593 0.12500000000000 87.620 > 8 16 Sr 0.74849826252123 0.99894419602593 0.62500000000000 87.620 > 8 17 Sr 0.00105580397407 0.74955406649531 0.12500000000000 87.620 > 9 18 Sr 0.00105580397407 0.74955406649531 0.62500000000000 87.620 > 9 19 Sr 0.25044593350469 0.25150173747876 0.12500000000000 87.620 > 10 20 Sr 0.25044593350469 0.25150173747876 0.62500000000000 87.620 > 10 *21 As 0.62569180256431 0.03291055400784 0.37500000000000 74.922 > 11 22 As 0.62569180256431 0.03291055400784 0.87500000000000 74.922 > 11 23 As 0.37430819743569 0.96708944599216 0.12500000000000 74.922 > 12 24 As 0.37430819743569 0.96708944599216 0.62500000000000 74.922 > 12 25 As 0.96708944599216 0.59278124855648 0.37500000000000 74.922 > 13 26 As 0.96708944599216 0.59278124855648 0.87500000000000 74.922 > 13 27 As 0.59278124855648 0.62569180256431 0.12500000000000 74.922 > 14 28 As 0.59278124855648 0.62569180256431 0.62500000000000 74.922 > 14 29 As 0.03291055400784 0.40721875144352 0.12500000000000 74.922 > 15 30 As 0.03291055400784 0.40721875144352 0.62500000000000 74.922 > 15 31 As 0.40721875144352 0.37430819743569 0.37500000000000 74.922 > 16 32 As 0.40721875144352 0.37430819743569 0.87500000000000 74.922 > 16 *33 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 17 34 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 17 35 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 18 36 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 18 *37 O 0.48962840131750 0.15728400155102 0.12500000000000 15.999 > 19 38 O 0.48962840131750 0.15728400155102 0.62500000000000 15.999 > 19 *39 O 0.60045078597301 0.47212066531773 0.37500000000000 15.999 > 20 40 O 0.60045078597301 0.47212066531773 0.87500000000000 15.999 > 20 *41 O 0.74103023785930 0.09564700990016 0.46872805577537 15.999 > 21 42 O 0.74103023785930 0.09564700990016 0.96872805577537 15.999 > 21 43 O 0.12833012065528 0.60045078597301 0.12500000000000 15.999 > 22 44 O 0.12833012065528 0.60045078597301 0.62500000000000 15.999 > 22 45 O 0.66765560023352 0.51037159868250 0.12500000000000 15.999 > 23 46 O 0.66765560023352 0.51037159868250 0.62500000000000 15.999 > 23 47 O 0.64538322795914 0.74103023785930 0.03127194422463 15.999 > 24 48 O 0.64538322795914 0.74103023785930 0.53127194422463 15.999 > 24 49 O 0.52787933468227 0.12833012065528 0.37500000000000 15.999 > 25 50 O 0.52787933468227 0.12833012065528 0.87500000000000 15.999 > 25 51 O 0.09564700990016 0.35461677204086 0.03127194422463 15.999 > 26 52 O 0.09564700990016 0.35461677204086 0.53127194422463 15.999 > 26 53 O 0.51037159868250 0.84271599844898 0.37500000000000 15.999 > 27 54 O 0.51037159868250 0.84271599844898 0.87500000000000 15.999 > 27 55 O 0.87166987934472 0.39954921402699 0.37500000000000 15.999 > 28 56 O 0.87166987934472 0.39954921402699 0.87500000000000 15.999 > 28 57 O 0.35461677204086 0.25896976214070 0.46872805577537 15.999 > 29 58 O 0.35461677204086 0.25896976214070 0.96872805577537 15.999 > 29 59 O 0.64538322795914 0.74103023785930 0.21872805577537 15.999 > 30 60 O 0.64538322795914 0.74103023785930 0.71872805577537 15.999 > 30 61 O 0.25896976214070 0.90435299009984 0.21872805577537 15.999 > 31 62 O 0.25896976214070 0.90435299009984 0.71872805577537 15.999 > 31 63 O 0.35461677204086 0.25896976214070 0.28127194422463 15.999 > 32 64 O 0.35461677204086 0.25896976214070 0.78127194422463 15.999 > 32 65 O 0.09564700990016 0.35461677204086 0.21872805577537 15.999 > 33 66 O 0.09564700990016 0.35461677204086 0.71872805577537 15.999 > 33 67 O 0.39954921402699 0.52787933468227 0.12500000000000 15.999 > 34 68 O 0.39954921402699 0.52787933468227 0.62500000000000 15.999 > 34 69 O 0.90435299009984 0.64538322795914 0.28127194422463 15.999 > 35 70 O 0.90435299009984 0.64538322795914 0.78127194422463 15.999 > 35 71 O 0.84271599844898 0.33234439976648 0.12500000000000 15.999 > 36 72 O 0.84271599844898 0.33234439976648 0.62500000000000 15.999 > 36 73 O 0.90435299009984 0.64538322795914 0.46872805577537 15.999 > 37 74 O 0.90435299009984 0.64538322795914 0.96872805577537 15.999 > 37 75 O 0.33234439976648 0.48962840131750 0.37500000000000 15.999 > 38 76 O 0.33234439976648 0.48962840131750 0.87500000000000 15.999 > 38 77 O 0.74103023785930 0.09564700990016 0.28127194422463 15.999 > 39 78 O 0.74103023785930 0.09564700990016 0.78127194422463 15.999 > 39 79 O 0.15728400155102 0.66765560023352 0.37500000000000 15.999 > 40 80 O 0.15728400155102 0.66765560023352 0.87500000000000 15.999 > 40 81 O 0.25896976214070 0.90435299009984 0.03127194422463 15.999 > 41 82 O 0.25896976214070 0.90435299009984 0.53127194422463 15.999 > 41 83 O 0.47212066531773 0.87166987934472 0.12500000000000 15.999 > 42 84 O 0.47212066531773 0.87166987934472 0.62500000000000 15.999 > 42 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1792470 0.0000430 0.0000000 -0.0000430 3.1792470 0.0000000 0.0000000 0.0000000 3.1698578 -------------------------- Born effective charges -------------------------- 1 Sr 2.7091397 -0.1228959 0.0000000 0.1228959 2.7091397 0.0000000 0.0000000 0.0000000 2.7609282 2 Sr 2.6160044 0.0064143 0.0000000 -0.0694679 2.5279945 0.0000000 0.0000000 0.0000000 2.8372605 3 Sr 2.7091397 -0.1228959 0.0000000 0.1228959 2.7091397 0.0000000 0.0000000 0.0000000 2.7609282 4 Sr 2.5226939 0.0155951 0.0000000 -0.0602871 2.6213049 0.0000000 0.0000000 0.0000000 2.8372605 5 Sr 2.5773000 0.0918139 0.0000000 0.0159317 2.5666988 0.0000000 0.0000000 0.0000000 2.8372605 6 Sr 2.7091397 -0.1228959 0.0000000 0.1228959 2.7091397 0.0000000 0.0000000 0.0000000 2.7609282 7 Sr 2.7091397 -0.1228959 0.0000000 0.1228959 2.7091397 0.0000000 0.0000000 0.0000000 2.7609282 8 Sr 2.5773000 0.0918139 0.0000000 0.0159317 2.5666988 0.0000000 0.0000000 0.0000000 2.8372605 9 Sr 2.6160044 0.0064143 0.0000000 -0.0694679 2.5279945 0.0000000 0.0000000 0.0000000 2.8372605 10 Sr 2.5226939 0.0155951 0.0000000 -0.0602871 2.6213049 0.0000000 0.0000000 0.0000000 2.8372605 11 As 2.9529620 0.0767561 0.0000000 -0.0112468 3.3713118 0.0000000 0.0000000 0.0000000 2.9846980 12 As 2.9529620 0.0767561 0.0000000 -0.0112468 3.3713118 0.0000000 0.0000000 0.0000000 2.9846980 13 As 3.2950907 0.2087749 0.0000000 0.1207720 3.0291831 0.0000000 0.0000000 0.0000000 2.9846980 14 As 3.2383580 -0.1535267 0.0000000 -0.2415295 3.0859158 0.0000000 0.0000000 0.0000000 2.9846980 15 As 3.2950907 0.2087749 0.0000000 0.1207720 3.0291831 0.0000000 0.0000000 0.0000000 2.9846980 16 As 3.2383580 -0.1535267 0.0000000 -0.2415295 3.0859158 0.0000000 0.0000000 0.0000000 2.9846980 17 Cl -1.2113547 0.0451842 0.0000000 -0.0451842 -1.2113547 0.0000000 0.0000000 0.0000000 -1.4855964 18 Cl -1.2113547 0.0451842 0.0000000 -0.0451842 -1.2113547 0.0000000 0.0000000 0.0000000 -1.4855964 19 O -1.4075247 -0.2417377 0.0000000 -0.2698204 -2.5758504 0.0000000 0.0000000 0.0000000 -1.5029910 20 O -2.1155492 -0.3306525 0.0000000 -0.3485110 -1.8706625 0.0000000 0.0000000 0.0000000 -1.3596604 21 O -1.6640921 -0.1226077 -0.3686456 -0.0845637 -1.4875590 -0.0231402 -0.3490662 -0.0492613 -2.1523635 22 O -1.6377978 0.0726810 0.0000000 0.0548225 -2.3484140 0.0000000 0.0000000 0.0000000 -1.3596604 23 O -2.0622578 0.6478308 0.0000000 0.6197480 -1.9211173 0.0000000 0.0000000 0.0000000 -1.5029910 24 O -1.4419844 -0.0436702 0.1642828 -0.0056262 -1.7096667 0.3308266 0.1318715 0.3269308 -2.1523635 25 O -2.2259706 0.2847592 0.0000000 0.2669007 -1.7602411 0.0000000 0.0000000 0.0000000 -1.3596604 26 O -1.6214002 0.1092119 0.2043628 0.1472559 -1.5302509 -0.3076864 0.2171946 -0.2776695 -2.1523635 27 O -1.4075247 -0.2417377 0.0000000 -0.2698204 -2.5758504 0.0000000 0.0000000 0.0000000 -1.5029910 28 O -1.6377978 0.0726810 0.0000000 0.0548225 -2.3484140 0.0000000 0.0000000 0.0000000 -1.3596604 29 O -1.4419844 -0.0436702 0.1642828 -0.0056262 -1.7096667 0.3308266 0.1318715 0.3269308 -2.1523635 30 O -1.4419844 -0.0436702 -0.1642828 -0.0056262 -1.7096667 -0.3308266 -0.1318715 -0.3269308 -2.1523635 31 O -1.6640921 -0.1226077 0.3686456 -0.0845637 -1.4875590 0.0231402 0.3490662 0.0492613 -2.1523635 32 O -1.4419844 -0.0436702 -0.1642828 -0.0056262 -1.7096667 -0.3308266 -0.1318715 -0.3269308 -2.1523635 33 O -1.6214002 0.1092119 -0.2043628 0.1472559 -1.5302509 0.3076864 -0.2171946 0.2776695 -2.1523635 34 O -2.1155492 -0.3306525 0.0000000 -0.3485110 -1.8706625 0.0000000 0.0000000 0.0000000 -1.3596604 35 O -1.6214002 0.1092119 -0.2043628 0.1472559 -1.5302509 0.3076864 -0.2171946 0.2776695 -2.1523635 36 O -2.5052801 -0.3639690 0.0000000 -0.3920518 -1.4780949 0.0000000 0.0000000 0.0000000 -1.5029910 37 O -1.6214002 0.1092119 0.2043628 0.1472559 -1.5302509 -0.3076864 0.2171946 -0.2776695 -2.1523635 38 O -2.0622578 0.6478308 0.0000000 0.6197480 -1.9211173 0.0000000 0.0000000 0.0000000 -1.5029910 39 O -1.6640921 -0.1226077 0.3686456 -0.0845637 -1.4875590 0.0231402 0.3490662 0.0492613 -2.1523635 40 O -2.5052801 -0.3639690 0.0000000 -0.3920518 -1.4780949 0.0000000 0.0000000 0.0000000 -1.5029910 41 O -1.6640921 -0.1226077 -0.3686456 -0.0845637 -1.4875590 -0.0231402 -0.3490662 -0.0492613 -2.1523635 42 O -2.2259706 0.2847592 0.0000000 0.2669007 -1.7602411 0.0000000 0.0000000 0.0000000 -1.3596604 ---------------------------------------------------------------------------- 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: 252/252 Permutation basis: 16002/16002 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1380 Number of blocks in projector: 641 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 709 Use submatrix version of eigh solver. (1) Block: 500 / 709 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 709 / 709 (1) 198 eigenvectors found. (1) Complementary block size: 34 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 191 Use standard eigh solver. Tree of FC basis block matrices: - (1380, 1346), data: False |-- (191, 184), data: True |-- (480, 476), data: True |-- (709, 686), data: False |-- (709, 11), data: (709, 34) @ (34, 11) |-- (209, 198), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True ----- Solver_atoms: 1 -- 84 / 84 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 0.236 Solver_block: 200 / 480 - Time: 0.221 Solver_block: 300 / 480 - Time: 0.218 Solver_block: 400 / 480 - Time: 0.217 Solver_block: 480 / 480 - Time: 0.195 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.113 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 252/252 Permutation basis: 16002/16002 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1380 Number of blocks in projector: 641 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 709 Use submatrix version of eigh solver. (1) Block: 500 / 709 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 709 / 709 (1) 198 eigenvectors found. (1) Complementary block size: 34 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 191 Use standard eigh solver. Tree of FC basis block matrices: - (1380, 1346), data: False |-- (191, 184), data: True |-- (480, 476), data: True |-- (709, 686), data: False |-- (709, 11), data: (709, 34) @ (34, 11) |-- (209, 198), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 15:21:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 15:21:18]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.194871028626146 0.000000000000000 0.000000000000000 b -5.097435514313073 8.829017299096233 0.000000000000000 c 0.000000000000000 0.000000000000000 7.234527960000000 Atomic positions (fractional): 1 Sr 0.66666666666667 0.33333333333333 0.00213339474406 87.620 2 Sr 0.99894419602593 0.25044593350469 0.75000000000000 87.620 3 Sr 0.66666666666667 0.33333333333333 0.49786660525594 87.620 4 Sr 0.74955406649531 0.74849826252123 0.75000000000000 87.620 5 Sr 0.25150173747876 0.00105580397407 0.75000000000000 87.620 6 Sr 0.33333333333333 0.66666666666667 0.99786660525594 87.620 7 Sr 0.33333333333333 0.66666666666667 0.50213339474406 87.620 8 Sr 0.74849826252123 0.99894419602593 0.25000000000000 87.620 9 Sr 0.00105580397407 0.74955406649531 0.25000000000000 87.620 10 Sr 0.25044593350469 0.25150173747876 0.25000000000000 87.620 11 As 0.62569180256431 0.03291055400784 0.75000000000000 74.922 12 As 0.37430819743569 0.96708944599216 0.25000000000000 74.922 13 As 0.96708944599216 0.59278124855648 0.75000000000000 74.922 14 As 0.59278124855648 0.62569180256431 0.25000000000000 74.922 15 As 0.03291055400784 0.40721875144352 0.25000000000000 74.922 16 As 0.40721875144352 0.37430819743569 0.75000000000000 74.922 17 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 18 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 19 O 0.48962840131750 0.15728400155102 0.25000000000000 15.999 20 O 0.60045078597301 0.47212066531773 0.75000000000000 15.999 21 O 0.74103023785930 0.09564700990016 0.93745611155074 15.999 22 O 0.12833012065528 0.60045078597301 0.25000000000000 15.999 23 O 0.66765560023352 0.51037159868250 0.25000000000000 15.999 24 O 0.64538322795914 0.74103023785930 0.06254388844926 15.999 25 O 0.52787933468227 0.12833012065528 0.75000000000000 15.999 26 O 0.09564700990016 0.35461677204086 0.06254388844926 15.999 27 O 0.51037159868250 0.84271599844898 0.75000000000000 15.999 28 O 0.87166987934472 0.39954921402699 0.75000000000000 15.999 29 O 0.35461677204086 0.25896976214070 0.93745611155074 15.999 30 O 0.64538322795914 0.74103023785930 0.43745611155074 15.999 31 O 0.25896976214070 0.90435299009984 0.43745611155074 15.999 32 O 0.35461677204086 0.25896976214070 0.56254388844926 15.999 33 O 0.09564700990016 0.35461677204086 0.43745611155074 15.999 34 O 0.39954921402699 0.52787933468227 0.25000000000000 15.999 35 O 0.90435299009984 0.64538322795914 0.56254388844926 15.999 36 O 0.84271599844898 0.33234439976648 0.25000000000000 15.999 37 O 0.90435299009984 0.64538322795914 0.93745611155074 15.999 38 O 0.33234439976648 0.48962840131750 0.75000000000000 15.999 39 O 0.74103023785930 0.09564700990016 0.56254388844926 15.999 40 O 0.15728400155102 0.66765560023352 0.75000000000000 15.999 41 O 0.25896976214070 0.90435299009984 0.06254388844926 15.999 42 O 0.47212066531773 0.87166987934472 0.25000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.194871028626146 0.000000000000000 0.000000000000000 b -5.097435514313073 8.829017299096233 0.000000000000000 c 0.000000000000000 0.000000000000000 14.469055920000001 Atomic positions (fractional): 1 Sr 0.66666666666667 0.33333333333333 0.00106669737203 87.620 > 1 2 Sr 0.66666666666667 0.33333333333333 0.50106669737203 87.620 > 1 3 Sr 0.99894419602593 0.25044593350469 0.37500000000000 87.620 > 3 4 Sr 0.99894419602593 0.25044593350469 0.87500000000000 87.620 > 3 5 Sr 0.66666666666667 0.33333333333333 0.24893330262797 87.620 > 5 6 Sr 0.66666666666667 0.33333333333333 0.74893330262797 87.620 > 5 7 Sr 0.74955406649531 0.74849826252123 0.37500000000000 87.620 > 7 8 Sr 0.74955406649531 0.74849826252123 0.87500000000000 87.620 > 7 9 Sr 0.25150173747876 0.00105580397407 0.37500000000000 87.620 > 9 10 Sr 0.25150173747876 0.00105580397407 0.87500000000000 87.620 > 9 11 Sr 0.33333333333333 0.66666666666667 0.49893330262797 87.620 > 11 12 Sr 0.33333333333333 0.66666666666667 0.99893330262797 87.620 > 11 13 Sr 0.33333333333333 0.66666666666667 0.25106669737203 87.620 > 13 14 Sr 0.33333333333333 0.66666666666667 0.75106669737203 87.620 > 13 15 Sr 0.74849826252123 0.99894419602593 0.12500000000000 87.620 > 15 16 Sr 0.74849826252123 0.99894419602593 0.62500000000000 87.620 > 15 17 Sr 0.00105580397407 0.74955406649531 0.12500000000000 87.620 > 17 18 Sr 0.00105580397407 0.74955406649531 0.62500000000000 87.620 > 17 19 Sr 0.25044593350469 0.25150173747876 0.12500000000000 87.620 > 19 20 Sr 0.25044593350469 0.25150173747876 0.62500000000000 87.620 > 19 21 As 0.62569180256431 0.03291055400784 0.37500000000000 74.922 > 21 22 As 0.62569180256431 0.03291055400784 0.87500000000000 74.922 > 21 23 As 0.37430819743569 0.96708944599216 0.12500000000000 74.922 > 23 24 As 0.37430819743569 0.96708944599216 0.62500000000000 74.922 > 23 25 As 0.96708944599216 0.59278124855648 0.37500000000000 74.922 > 25 26 As 0.96708944599216 0.59278124855648 0.87500000000000 74.922 > 25 27 As 0.59278124855648 0.62569180256431 0.12500000000000 74.922 > 27 28 As 0.59278124855648 0.62569180256431 0.62500000000000 74.922 > 27 29 As 0.03291055400784 0.40721875144352 0.12500000000000 74.922 > 29 30 As 0.03291055400784 0.40721875144352 0.62500000000000 74.922 > 29 31 As 0.40721875144352 0.37430819743569 0.37500000000000 74.922 > 31 32 As 0.40721875144352 0.37430819743569 0.87500000000000 74.922 > 31 33 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 33 34 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 33 35 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 35 36 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 35 37 O 0.48962840131750 0.15728400155102 0.12500000000000 15.999 > 37 38 O 0.48962840131750 0.15728400155102 0.62500000000000 15.999 > 37 39 O 0.60045078597301 0.47212066531773 0.37500000000000 15.999 > 39 40 O 0.60045078597301 0.47212066531773 0.87500000000000 15.999 > 39 41 O 0.74103023785930 0.09564700990016 0.46872805577537 15.999 > 41 42 O 0.74103023785930 0.09564700990016 0.96872805577537 15.999 > 41 43 O 0.12833012065528 0.60045078597301 0.12500000000000 15.999 > 43 44 O 0.12833012065528 0.60045078597301 0.62500000000000 15.999 > 43 45 O 0.66765560023352 0.51037159868250 0.12500000000000 15.999 > 45 46 O 0.66765560023352 0.51037159868250 0.62500000000000 15.999 > 45 47 O 0.64538322795914 0.74103023785930 0.03127194422463 15.999 > 47 48 O 0.64538322795914 0.74103023785930 0.53127194422463 15.999 > 47 49 O 0.52787933468227 0.12833012065528 0.37500000000000 15.999 > 49 50 O 0.52787933468227 0.12833012065528 0.87500000000000 15.999 > 49 51 O 0.09564700990016 0.35461677204086 0.03127194422463 15.999 > 51 52 O 0.09564700990016 0.35461677204086 0.53127194422463 15.999 > 51 53 O 0.51037159868250 0.84271599844898 0.37500000000000 15.999 > 53 54 O 0.51037159868250 0.84271599844898 0.87500000000000 15.999 > 53 55 O 0.87166987934472 0.39954921402699 0.37500000000000 15.999 > 55 56 O 0.87166987934472 0.39954921402699 0.87500000000000 15.999 > 55 57 O 0.35461677204086 0.25896976214070 0.46872805577537 15.999 > 57 58 O 0.35461677204086 0.25896976214070 0.96872805577537 15.999 > 57 59 O 0.64538322795914 0.74103023785930 0.21872805577537 15.999 > 59 60 O 0.64538322795914 0.74103023785930 0.71872805577537 15.999 > 59 61 O 0.25896976214070 0.90435299009984 0.21872805577537 15.999 > 61 62 O 0.25896976214070 0.90435299009984 0.71872805577537 15.999 > 61 63 O 0.35461677204086 0.25896976214070 0.28127194422463 15.999 > 63 64 O 0.35461677204086 0.25896976214070 0.78127194422463 15.999 > 63 65 O 0.09564700990016 0.35461677204086 0.21872805577537 15.999 > 65 66 O 0.09564700990016 0.35461677204086 0.71872805577537 15.999 > 65 67 O 0.39954921402699 0.52787933468227 0.12500000000000 15.999 > 67 68 O 0.39954921402699 0.52787933468227 0.62500000000000 15.999 > 67 69 O 0.90435299009984 0.64538322795914 0.28127194422463 15.999 > 69 70 O 0.90435299009984 0.64538322795914 0.78127194422463 15.999 > 69 71 O 0.84271599844898 0.33234439976648 0.12500000000000 15.999 > 71 72 O 0.84271599844898 0.33234439976648 0.62500000000000 15.999 > 71 73 O 0.90435299009984 0.64538322795914 0.46872805577537 15.999 > 73 74 O 0.90435299009984 0.64538322795914 0.96872805577537 15.999 > 73 75 O 0.33234439976648 0.48962840131750 0.37500000000000 15.999 > 75 76 O 0.33234439976648 0.48962840131750 0.87500000000000 15.999 > 75 77 O 0.74103023785930 0.09564700990016 0.28127194422463 15.999 > 77 78 O 0.74103023785930 0.09564700990016 0.78127194422463 15.999 > 77 79 O 0.15728400155102 0.66765560023352 0.37500000000000 15.999 > 79 80 O 0.15728400155102 0.66765560023352 0.87500000000000 15.999 > 79 81 O 0.25896976214070 0.90435299009984 0.03127194422463 15.999 > 81 82 O 0.25896976214070 0.90435299009984 0.53127194422463 15.999 > 81 83 O 0.47212066531773 0.87166987934472 0.12500000000000 15.999 > 83 84 O 0.47212066531773 0.87166987934472 0.62500000000000 15.999 > 83 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1792470 0.0000430 0.0000000 -0.0000430 3.1792470 0.0000000 0.0000000 0.0000000 3.1698578 -------------------------- Born effective charges -------------------------- 1 Sr 2.7091397 -0.1228959 0.0000000 0.1228959 2.7091397 0.0000000 0.0000000 0.0000000 2.7609282 2 Sr 2.6160044 0.0064143 0.0000000 -0.0694679 2.5279945 0.0000000 0.0000000 0.0000000 2.8372605 3 Sr 2.7091397 -0.1228959 0.0000000 0.1228959 2.7091397 0.0000000 0.0000000 0.0000000 2.7609282 4 Sr 2.5226939 0.0155951 0.0000000 -0.0602871 2.6213049 0.0000000 0.0000000 0.0000000 2.8372605 5 Sr 2.5773000 0.0918139 0.0000000 0.0159317 2.5666988 0.0000000 0.0000000 0.0000000 2.8372605 6 Sr 2.7091397 -0.1228959 0.0000000 0.1228959 2.7091397 0.0000000 0.0000000 0.0000000 2.7609282 7 Sr 2.7091397 -0.1228959 0.0000000 0.1228959 2.7091397 0.0000000 0.0000000 0.0000000 2.7609282 8 Sr 2.5773000 0.0918139 0.0000000 0.0159317 2.5666988 0.0000000 0.0000000 0.0000000 2.8372605 9 Sr 2.6160044 0.0064143 0.0000000 -0.0694679 2.5279945 0.0000000 0.0000000 0.0000000 2.8372605 10 Sr 2.5226939 0.0155951 0.0000000 -0.0602871 2.6213049 0.0000000 0.0000000 0.0000000 2.8372605 11 As 2.9529620 0.0767561 0.0000000 -0.0112468 3.3713118 0.0000000 0.0000000 0.0000000 2.9846980 12 As 2.9529620 0.0767561 0.0000000 -0.0112468 3.3713118 0.0000000 0.0000000 0.0000000 2.9846980 13 As 3.2950907 0.2087749 0.0000000 0.1207720 3.0291831 0.0000000 0.0000000 0.0000000 2.9846980 14 As 3.2383580 -0.1535267 0.0000000 -0.2415295 3.0859158 0.0000000 0.0000000 0.0000000 2.9846980 15 As 3.2950907 0.2087749 0.0000000 0.1207720 3.0291831 0.0000000 0.0000000 0.0000000 2.9846980 16 As 3.2383580 -0.1535267 0.0000000 -0.2415295 3.0859158 0.0000000 0.0000000 0.0000000 2.9846980 17 Cl -1.2113547 0.0451842 0.0000000 -0.0451842 -1.2113547 0.0000000 0.0000000 0.0000000 -1.4855964 18 Cl -1.2113547 0.0451842 0.0000000 -0.0451842 -1.2113547 0.0000000 0.0000000 0.0000000 -1.4855964 19 O -1.4075247 -0.2417377 0.0000000 -0.2698204 -2.5758504 0.0000000 0.0000000 0.0000000 -1.5029910 20 O -2.1155492 -0.3306525 0.0000000 -0.3485110 -1.8706625 0.0000000 0.0000000 0.0000000 -1.3596604 21 O -1.6640921 -0.1226077 -0.3686456 -0.0845637 -1.4875590 -0.0231402 -0.3490662 -0.0492613 -2.1523635 22 O -1.6377978 0.0726810 0.0000000 0.0548225 -2.3484140 0.0000000 0.0000000 0.0000000 -1.3596604 23 O -2.0622578 0.6478308 0.0000000 0.6197480 -1.9211173 0.0000000 0.0000000 0.0000000 -1.5029910 24 O -1.4419844 -0.0436702 0.1642828 -0.0056262 -1.7096667 0.3308266 0.1318715 0.3269308 -2.1523635 25 O -2.2259706 0.2847592 0.0000000 0.2669007 -1.7602411 0.0000000 0.0000000 0.0000000 -1.3596604 26 O -1.6214002 0.1092119 0.2043628 0.1472559 -1.5302509 -0.3076864 0.2171946 -0.2776695 -2.1523635 27 O -1.4075247 -0.2417377 0.0000000 -0.2698204 -2.5758504 0.0000000 0.0000000 0.0000000 -1.5029910 28 O -1.6377978 0.0726810 0.0000000 0.0548225 -2.3484140 0.0000000 0.0000000 0.0000000 -1.3596604 29 O -1.4419844 -0.0436702 0.1642828 -0.0056262 -1.7096667 0.3308266 0.1318715 0.3269308 -2.1523635 30 O -1.4419844 -0.0436702 -0.1642828 -0.0056262 -1.7096667 -0.3308266 -0.1318715 -0.3269308 -2.1523635 31 O -1.6640921 -0.1226077 0.3686456 -0.0845637 -1.4875590 0.0231402 0.3490662 0.0492613 -2.1523635 32 O -1.4419844 -0.0436702 -0.1642828 -0.0056262 -1.7096667 -0.3308266 -0.1318715 -0.3269308 -2.1523635 33 O -1.6214002 0.1092119 -0.2043628 0.1472559 -1.5302509 0.3076864 -0.2171946 0.2776695 -2.1523635 34 O -2.1155492 -0.3306525 0.0000000 -0.3485110 -1.8706625 0.0000000 0.0000000 0.0000000 -1.3596604 35 O -1.6214002 0.1092119 -0.2043628 0.1472559 -1.5302509 0.3076864 -0.2171946 0.2776695 -2.1523635 36 O -2.5052801 -0.3639690 0.0000000 -0.3920518 -1.4780949 0.0000000 0.0000000 0.0000000 -1.5029910 37 O -1.6214002 0.1092119 0.2043628 0.1472559 -1.5302509 -0.3076864 0.2171946 -0.2776695 -2.1523635 38 O -2.0622578 0.6478308 0.0000000 0.6197480 -1.9211173 0.0000000 0.0000000 0.0000000 -1.5029910 39 O -1.6640921 -0.1226077 0.3686456 -0.0845637 -1.4875590 0.0231402 0.3490662 0.0492613 -2.1523635 40 O -2.5052801 -0.3639690 0.0000000 -0.3920518 -1.4780949 0.0000000 0.0000000 0.0000000 -1.5029910 41 O -1.6640921 -0.1226077 -0.3686456 -0.0845637 -1.4875590 -0.0231402 -0.3490662 -0.0492613 -2.1523635 42 O -2.2259706 0.2847592 0.0000000 0.2669007 -1.7602411 0.0000000 0.0000000 0.0000000 -1.3596604 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 39, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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: -0.00000003 (yyy) -0.00000003 (yyy) -0.00000003 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) 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 15:21:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 15:21:32]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.194871028626146 0.000000000000000 0.000000000000000 b -5.097435514313073 8.829017299096233 0.000000000000000 c 0.000000000000000 0.000000000000000 7.234527960000000 Atomic positions (fractional): 1 Sr 0.66666666666667 0.33333333333333 0.00213339474406 87.620 2 Sr 0.99894419602593 0.25044593350469 0.75000000000000 87.620 3 Sr 0.66666666666667 0.33333333333333 0.49786660525594 87.620 4 Sr 0.74955406649531 0.74849826252123 0.75000000000000 87.620 5 Sr 0.25150173747876 0.00105580397407 0.75000000000000 87.620 6 Sr 0.33333333333333 0.66666666666667 0.99786660525594 87.620 7 Sr 0.33333333333333 0.66666666666667 0.50213339474406 87.620 8 Sr 0.74849826252123 0.99894419602593 0.25000000000000 87.620 9 Sr 0.00105580397407 0.74955406649531 0.25000000000000 87.620 10 Sr 0.25044593350469 0.25150173747876 0.25000000000000 87.620 11 As 0.62569180256431 0.03291055400784 0.75000000000000 74.922 12 As 0.37430819743569 0.96708944599216 0.25000000000000 74.922 13 As 0.96708944599216 0.59278124855648 0.75000000000000 74.922 14 As 0.59278124855648 0.62569180256431 0.25000000000000 74.922 15 As 0.03291055400784 0.40721875144352 0.25000000000000 74.922 16 As 0.40721875144352 0.37430819743569 0.75000000000000 74.922 17 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 18 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 19 O 0.48962840131750 0.15728400155102 0.25000000000000 15.999 20 O 0.60045078597301 0.47212066531773 0.75000000000000 15.999 21 O 0.74103023785930 0.09564700990016 0.93745611155074 15.999 22 O 0.12833012065528 0.60045078597301 0.25000000000000 15.999 23 O 0.66765560023352 0.51037159868250 0.25000000000000 15.999 24 O 0.64538322795914 0.74103023785930 0.06254388844926 15.999 25 O 0.52787933468227 0.12833012065528 0.75000000000000 15.999 26 O 0.09564700990016 0.35461677204086 0.06254388844926 15.999 27 O 0.51037159868250 0.84271599844898 0.75000000000000 15.999 28 O 0.87166987934472 0.39954921402699 0.75000000000000 15.999 29 O 0.35461677204086 0.25896976214070 0.93745611155074 15.999 30 O 0.64538322795914 0.74103023785930 0.43745611155074 15.999 31 O 0.25896976214070 0.90435299009984 0.43745611155074 15.999 32 O 0.35461677204086 0.25896976214070 0.56254388844926 15.999 33 O 0.09564700990016 0.35461677204086 0.43745611155074 15.999 34 O 0.39954921402699 0.52787933468227 0.25000000000000 15.999 35 O 0.90435299009984 0.64538322795914 0.56254388844926 15.999 36 O 0.84271599844898 0.33234439976648 0.25000000000000 15.999 37 O 0.90435299009984 0.64538322795914 0.93745611155074 15.999 38 O 0.33234439976648 0.48962840131750 0.75000000000000 15.999 39 O 0.74103023785930 0.09564700990016 0.56254388844926 15.999 40 O 0.15728400155102 0.66765560023352 0.75000000000000 15.999 41 O 0.25896976214070 0.90435299009984 0.06254388844926 15.999 42 O 0.47212066531773 0.87166987934472 0.25000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.194871028626146 0.000000000000000 0.000000000000000 b -5.097435514313073 8.829017299096233 0.000000000000000 c 0.000000000000000 0.000000000000000 14.469055920000001 Atomic positions (fractional): 1 Sr 0.66666666666667 0.33333333333333 0.00106669737203 87.620 > 1 2 Sr 0.66666666666667 0.33333333333333 0.50106669737203 87.620 > 1 3 Sr 0.99894419602593 0.25044593350469 0.37500000000000 87.620 > 3 4 Sr 0.99894419602593 0.25044593350469 0.87500000000000 87.620 > 3 5 Sr 0.66666666666667 0.33333333333333 0.24893330262797 87.620 > 5 6 Sr 0.66666666666667 0.33333333333333 0.74893330262797 87.620 > 5 7 Sr 0.74955406649531 0.74849826252123 0.37500000000000 87.620 > 7 8 Sr 0.74955406649531 0.74849826252123 0.87500000000000 87.620 > 7 9 Sr 0.25150173747876 0.00105580397407 0.37500000000000 87.620 > 9 10 Sr 0.25150173747876 0.00105580397407 0.87500000000000 87.620 > 9 11 Sr 0.33333333333333 0.66666666666667 0.49893330262797 87.620 > 11 12 Sr 0.33333333333333 0.66666666666667 0.99893330262797 87.620 > 11 13 Sr 0.33333333333333 0.66666666666667 0.25106669737203 87.620 > 13 14 Sr 0.33333333333333 0.66666666666667 0.75106669737203 87.620 > 13 15 Sr 0.74849826252123 0.99894419602593 0.12500000000000 87.620 > 15 16 Sr 0.74849826252123 0.99894419602593 0.62500000000000 87.620 > 15 17 Sr 0.00105580397407 0.74955406649531 0.12500000000000 87.620 > 17 18 Sr 0.00105580397407 0.74955406649531 0.62500000000000 87.620 > 17 19 Sr 0.25044593350469 0.25150173747876 0.12500000000000 87.620 > 19 20 Sr 0.25044593350469 0.25150173747876 0.62500000000000 87.620 > 19 21 As 0.62569180256431 0.03291055400784 0.37500000000000 74.922 > 21 22 As 0.62569180256431 0.03291055400784 0.87500000000000 74.922 > 21 23 As 0.37430819743569 0.96708944599216 0.12500000000000 74.922 > 23 24 As 0.37430819743569 0.96708944599216 0.62500000000000 74.922 > 23 25 As 0.96708944599216 0.59278124855648 0.37500000000000 74.922 > 25 26 As 0.96708944599216 0.59278124855648 0.87500000000000 74.922 > 25 27 As 0.59278124855648 0.62569180256431 0.12500000000000 74.922 > 27 28 As 0.59278124855648 0.62569180256431 0.62500000000000 74.922 > 27 29 As 0.03291055400784 0.40721875144352 0.12500000000000 74.922 > 29 30 As 0.03291055400784 0.40721875144352 0.62500000000000 74.922 > 29 31 As 0.40721875144352 0.37430819743569 0.37500000000000 74.922 > 31 32 As 0.40721875144352 0.37430819743569 0.87500000000000 74.922 > 31 33 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 33 34 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 33 35 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 35 36 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 35 37 O 0.48962840131750 0.15728400155102 0.12500000000000 15.999 > 37 38 O 0.48962840131750 0.15728400155102 0.62500000000000 15.999 > 37 39 O 0.60045078597301 0.47212066531773 0.37500000000000 15.999 > 39 40 O 0.60045078597301 0.47212066531773 0.87500000000000 15.999 > 39 41 O 0.74103023785930 0.09564700990016 0.46872805577537 15.999 > 41 42 O 0.74103023785930 0.09564700990016 0.96872805577537 15.999 > 41 43 O 0.12833012065528 0.60045078597301 0.12500000000000 15.999 > 43 44 O 0.12833012065528 0.60045078597301 0.62500000000000 15.999 > 43 45 O 0.66765560023352 0.51037159868250 0.12500000000000 15.999 > 45 46 O 0.66765560023352 0.51037159868250 0.62500000000000 15.999 > 45 47 O 0.64538322795914 0.74103023785930 0.03127194422463 15.999 > 47 48 O 0.64538322795914 0.74103023785930 0.53127194422463 15.999 > 47 49 O 0.52787933468227 0.12833012065528 0.37500000000000 15.999 > 49 50 O 0.52787933468227 0.12833012065528 0.87500000000000 15.999 > 49 51 O 0.09564700990016 0.35461677204086 0.03127194422463 15.999 > 51 52 O 0.09564700990016 0.35461677204086 0.53127194422463 15.999 > 51 53 O 0.51037159868250 0.84271599844898 0.37500000000000 15.999 > 53 54 O 0.51037159868250 0.84271599844898 0.87500000000000 15.999 > 53 55 O 0.87166987934472 0.39954921402699 0.37500000000000 15.999 > 55 56 O 0.87166987934472 0.39954921402699 0.87500000000000 15.999 > 55 57 O 0.35461677204086 0.25896976214070 0.46872805577537 15.999 > 57 58 O 0.35461677204086 0.25896976214070 0.96872805577537 15.999 > 57 59 O 0.64538322795914 0.74103023785930 0.21872805577537 15.999 > 59 60 O 0.64538322795914 0.74103023785930 0.71872805577537 15.999 > 59 61 O 0.25896976214070 0.90435299009984 0.21872805577537 15.999 > 61 62 O 0.25896976214070 0.90435299009984 0.71872805577537 15.999 > 61 63 O 0.35461677204086 0.25896976214070 0.28127194422463 15.999 > 63 64 O 0.35461677204086 0.25896976214070 0.78127194422463 15.999 > 63 65 O 0.09564700990016 0.35461677204086 0.21872805577537 15.999 > 65 66 O 0.09564700990016 0.35461677204086 0.71872805577537 15.999 > 65 67 O 0.39954921402699 0.52787933468227 0.12500000000000 15.999 > 67 68 O 0.39954921402699 0.52787933468227 0.62500000000000 15.999 > 67 69 O 0.90435299009984 0.64538322795914 0.28127194422463 15.999 > 69 70 O 0.90435299009984 0.64538322795914 0.78127194422463 15.999 > 69 71 O 0.84271599844898 0.33234439976648 0.12500000000000 15.999 > 71 72 O 0.84271599844898 0.33234439976648 0.62500000000000 15.999 > 71 73 O 0.90435299009984 0.64538322795914 0.46872805577537 15.999 > 73 74 O 0.90435299009984 0.64538322795914 0.96872805577537 15.999 > 73 75 O 0.33234439976648 0.48962840131750 0.37500000000000 15.999 > 75 76 O 0.33234439976648 0.48962840131750 0.87500000000000 15.999 > 75 77 O 0.74103023785930 0.09564700990016 0.28127194422463 15.999 > 77 78 O 0.74103023785930 0.09564700990016 0.78127194422463 15.999 > 77 79 O 0.15728400155102 0.66765560023352 0.37500000000000 15.999 > 79 80 O 0.15728400155102 0.66765560023352 0.87500000000000 15.999 > 79 81 O 0.25896976214070 0.90435299009984 0.03127194422463 15.999 > 81 82 O 0.25896976214070 0.90435299009984 0.53127194422463 15.999 > 81 83 O 0.47212066531773 0.87166987934472 0.12500000000000 15.999 > 83 84 O 0.47212066531773 0.87166987934472 0.62500000000000 15.999 > 83 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.1792470 0.0000430 0.0000000 -0.0000430 3.1792470 0.0000000 0.0000000 0.0000000 3.1698578 -------------------------- Born effective charges -------------------------- 1 Sr 2.7091397 -0.1228959 0.0000000 0.1228959 2.7091397 0.0000000 0.0000000 0.0000000 2.7609282 2 Sr 2.6160044 0.0064143 0.0000000 -0.0694679 2.5279945 0.0000000 0.0000000 0.0000000 2.8372605 3 Sr 2.7091397 -0.1228959 0.0000000 0.1228959 2.7091397 0.0000000 0.0000000 0.0000000 2.7609282 4 Sr 2.5226939 0.0155951 0.0000000 -0.0602871 2.6213049 0.0000000 0.0000000 0.0000000 2.8372605 5 Sr 2.5773000 0.0918139 0.0000000 0.0159317 2.5666988 0.0000000 0.0000000 0.0000000 2.8372605 6 Sr 2.7091397 -0.1228959 0.0000000 0.1228959 2.7091397 0.0000000 0.0000000 0.0000000 2.7609282 7 Sr 2.7091397 -0.1228959 0.0000000 0.1228959 2.7091397 0.0000000 0.0000000 0.0000000 2.7609282 8 Sr 2.5773000 0.0918139 0.0000000 0.0159317 2.5666988 0.0000000 0.0000000 0.0000000 2.8372605 9 Sr 2.6160044 0.0064143 0.0000000 -0.0694679 2.5279945 0.0000000 0.0000000 0.0000000 2.8372605 10 Sr 2.5226939 0.0155951 0.0000000 -0.0602871 2.6213049 0.0000000 0.0000000 0.0000000 2.8372605 11 As 2.9529620 0.0767561 0.0000000 -0.0112468 3.3713118 0.0000000 0.0000000 0.0000000 2.9846980 12 As 2.9529620 0.0767561 0.0000000 -0.0112468 3.3713118 0.0000000 0.0000000 0.0000000 2.9846980 13 As 3.2950907 0.2087749 0.0000000 0.1207720 3.0291831 0.0000000 0.0000000 0.0000000 2.9846980 14 As 3.2383580 -0.1535267 0.0000000 -0.2415295 3.0859158 0.0000000 0.0000000 0.0000000 2.9846980 15 As 3.2950907 0.2087749 0.0000000 0.1207720 3.0291831 0.0000000 0.0000000 0.0000000 2.9846980 16 As 3.2383580 -0.1535267 0.0000000 -0.2415295 3.0859158 0.0000000 0.0000000 0.0000000 2.9846980 17 Cl -1.2113547 0.0451842 0.0000000 -0.0451842 -1.2113547 0.0000000 0.0000000 0.0000000 -1.4855964 18 Cl -1.2113547 0.0451842 0.0000000 -0.0451842 -1.2113547 0.0000000 0.0000000 0.0000000 -1.4855964 19 O -1.4075247 -0.2417377 0.0000000 -0.2698204 -2.5758504 0.0000000 0.0000000 0.0000000 -1.5029910 20 O -2.1155492 -0.3306525 0.0000000 -0.3485110 -1.8706625 0.0000000 0.0000000 0.0000000 -1.3596604 21 O -1.6640921 -0.1226077 -0.3686456 -0.0845637 -1.4875590 -0.0231402 -0.3490662 -0.0492613 -2.1523635 22 O -1.6377978 0.0726810 0.0000000 0.0548225 -2.3484140 0.0000000 0.0000000 0.0000000 -1.3596604 23 O -2.0622578 0.6478308 0.0000000 0.6197480 -1.9211173 0.0000000 0.0000000 0.0000000 -1.5029910 24 O -1.4419844 -0.0436702 0.1642828 -0.0056262 -1.7096667 0.3308266 0.1318715 0.3269308 -2.1523635 25 O -2.2259706 0.2847592 0.0000000 0.2669007 -1.7602411 0.0000000 0.0000000 0.0000000 -1.3596604 26 O -1.6214002 0.1092119 0.2043628 0.1472559 -1.5302509 -0.3076864 0.2171946 -0.2776695 -2.1523635 27 O -1.4075247 -0.2417377 0.0000000 -0.2698204 -2.5758504 0.0000000 0.0000000 0.0000000 -1.5029910 28 O -1.6377978 0.0726810 0.0000000 0.0548225 -2.3484140 0.0000000 0.0000000 0.0000000 -1.3596604 29 O -1.4419844 -0.0436702 0.1642828 -0.0056262 -1.7096667 0.3308266 0.1318715 0.3269308 -2.1523635 30 O -1.4419844 -0.0436702 -0.1642828 -0.0056262 -1.7096667 -0.3308266 -0.1318715 -0.3269308 -2.1523635 31 O -1.6640921 -0.1226077 0.3686456 -0.0845637 -1.4875590 0.0231402 0.3490662 0.0492613 -2.1523635 32 O -1.4419844 -0.0436702 -0.1642828 -0.0056262 -1.7096667 -0.3308266 -0.1318715 -0.3269308 -2.1523635 33 O -1.6214002 0.1092119 -0.2043628 0.1472559 -1.5302509 0.3076864 -0.2171946 0.2776695 -2.1523635 34 O -2.1155492 -0.3306525 0.0000000 -0.3485110 -1.8706625 0.0000000 0.0000000 0.0000000 -1.3596604 35 O -1.6214002 0.1092119 -0.2043628 0.1472559 -1.5302509 0.3076864 -0.2171946 0.2776695 -2.1523635 36 O -2.5052801 -0.3639690 0.0000000 -0.3920518 -1.4780949 0.0000000 0.0000000 0.0000000 -1.5029910 37 O -1.6214002 0.1092119 0.2043628 0.1472559 -1.5302509 -0.3076864 0.2171946 -0.2776695 -2.1523635 38 O -2.0622578 0.6478308 0.0000000 0.6197480 -1.9211173 0.0000000 0.0000000 0.0000000 -1.5029910 39 O -1.6640921 -0.1226077 0.3686456 -0.0845637 -1.4875590 0.0231402 0.3490662 0.0492613 -2.1523635 40 O -2.5052801 -0.3639690 0.0000000 -0.3920518 -1.4780949 0.0000000 0.0000000 0.0000000 -1.5029910 41 O -1.6640921 -0.1226077 -0.3686456 -0.0845637 -1.4875590 -0.0231402 -0.3490662 -0.0492613 -2.1523635 42 O -2.2259706 0.2847592 0.0000000 0.2669007 -1.7602411 0.0000000 0.0000000 0.0000000 -1.3596604 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (yyy) -0.00000003 (yyy) -0.00000003 (yyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 7 ] 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: 0.48, Number of G-points: 295, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.416 ( 0.000 0.000 0.000) 0.000 1.416 ( 0.000 0.000 0.000) 0.000 1.428 ( 0.000 0.000 0.000) 0.000 1.958 ( 0.000 0.000 0.000) 0.000 1.958 ( 0.000 0.000 0.000) 0.000 2.004 ( 0.000 0.000 0.000) 0.000 2.004 ( 0.000 0.000 0.000) 0.000 2.180 ( 0.000 0.000 0.000) 0.000 2.383 ( 0.000 0.000 0.000) 0.000 2.383 ( 0.000 0.000 0.000) 0.000 2.406 ( 0.000 0.000 0.000) 0.000 2.493 ( 0.000 0.000 0.000) 0.000 2.493 ( 0.000 0.000 0.000) 0.000 2.578 ( 0.000 0.000 0.000) 0.000 2.646 ( 0.000 0.000 0.000) 0.000 2.646 ( 0.000 0.000 0.000) 0.000 2.778 ( 0.000 0.000 0.000) 0.000 2.778 ( 0.000 0.000 0.000) 0.000 2.985 ( 0.000 0.000 0.000) 0.000 3.229 ( 0.000 0.000 0.000) 0.000 3.229 ( 0.000 0.000 0.000) 0.000 3.293 ( 0.000 0.000 0.000) 0.000 3.294 ( 0.000 0.000 0.000) 0.000 3.335 ( 0.000 0.000 0.000) 0.000 3.548 ( 0.000 0.000 0.000) 0.000 3.548 ( 0.000 0.000 0.000) 0.000 3.651 ( 0.000 0.000 0.000) 0.000 3.792 ( 0.000 0.000 0.000) 0.000 3.808 ( 0.000 0.000 0.000) 0.000 3.808 ( 0.000 0.000 0.000) 0.000 4.001 ( 0.000 0.000 0.000) 0.000 4.001 ( 0.000 0.000 0.000) 0.000 4.206 ( 0.000 0.000 0.000) 0.000 4.316 ( 0.000 0.000 0.000) 0.000 4.316 ( 0.000 0.000 0.000) 0.000 4.414 ( 0.000 0.000 0.000) 0.000 4.414 ( 0.000 0.000 0.000) 0.000 4.596 ( 0.000 0.000 0.000) 0.000 4.628 ( 0.000 0.000 0.000) 0.000 4.641 ( 0.000 0.000 0.000) 0.000 4.741 ( 0.000 0.000 0.000) 0.000 4.741 ( 0.000 0.000 0.000) 0.000 4.900 ( 0.000 0.000 0.000) 0.000 4.900 ( 0.000 0.000 0.000) 0.000 4.901 ( 0.000 0.000 0.000) 0.000 4.901 ( 0.000 0.000 0.000) 0.000 4.997 ( 0.000 0.000 0.000) 0.000 4.997 ( 0.000 0.000 0.000) 0.000 5.006 ( 0.000 0.000 0.000) 0.000 5.181 ( 0.000 0.000 0.000) 0.000 5.181 ( 0.000 0.000 0.000) 0.000 5.543 ( 0.000 0.000 0.000) 0.000 5.607 ( 0.000 0.000 0.000) 0.000 5.638 ( 0.000 0.000 0.000) 0.000 5.638 ( 0.000 0.000 0.000) 0.000 5.654 ( 0.000 0.000 0.000) 0.000 5.780 ( 0.000 0.000 0.000) 0.000 5.825 ( 0.000 0.000 0.000) 0.000 5.825 ( 0.000 0.000 0.000) 0.000 6.064 ( 0.000 0.000 0.000) 0.000 6.174 ( 0.000 0.000 0.000) 0.000 6.546 ( 0.000 0.000 0.000) 0.000 6.546 ( 0.000 0.000 0.000) 0.000 6.937 ( 0.000 0.000 0.000) 0.000 6.937 ( 0.000 0.000 0.000) 0.000 6.952 ( 0.000 0.000 0.000) 0.000 6.952 ( 0.000 0.000 0.000) 0.000 6.994 ( 0.000 0.000 0.000) 0.000 7.008 ( 0.000 0.000 0.000) 0.000 9.567 ( 0.000 0.000 0.000) 0.000 9.648 ( 0.000 0.000 0.000) 0.000 9.648 ( 0.000 0.000 0.000) 0.000 9.905 ( 0.000 0.000 0.000) 0.000 9.905 ( 0.000 0.000 0.000) 0.000 10.111 ( 0.000 0.000 0.000) 0.000 10.241 ( 0.000 0.000 0.000) 0.000 10.241 ( 0.000 0.000 0.000) 0.000 10.597 ( 0.000 0.000 0.000) 0.000 10.688 ( 0.000 0.000 0.000) 0.000 10.688 ( 0.000 0.000 0.000) 0.000 10.940 ( 0.000 0.000 0.000) 0.000 11.091 ( 0.000 0.000 0.000) 0.000 11.091 ( 0.000 0.000 0.000) 0.000 11.103 ( 0.000 0.000 0.000) 0.000 11.103 ( 0.000 0.000 0.000) 0.000 11.145 ( 0.000 0.000 0.000) 0.000 11.209 ( 0.000 0.000 0.000) 0.000 11.209 ( 0.000 0.000 0.000) 0.000 11.635 ( 0.000 0.000 0.000) 0.000 11.920 ( 0.000 0.000 0.000) 0.000 12.186 ( 0.000 0.000 0.000) 0.000 12.186 ( 0.000 0.000 0.000) 0.000 12.443 ( 0.000 0.000 0.000) 0.000 12.443 ( 0.000 0.000 0.000) 0.000 12.955 ( 0.000 0.000 0.000) 0.000 12.956 ( 0.000 0.000 0.000) 0.000 13.184 ( 0.000 0.000 0.000) 0.000 13.184 ( 0.000 0.000 0.000) 0.000 13.320 ( 0.000 0.000 0.000) 0.000 22.770 ( 0.000 0.000 0.000) 0.000 22.770 ( 0.000 0.000 0.000) 0.000 22.794 ( 0.000 0.000 0.000) 0.000 22.825 ( 0.000 0.000 0.000) 0.000 22.963 ( 0.000 0.000 0.000) 0.000 22.963 ( 0.000 0.000 0.000) 0.000 23.060 ( 0.000 0.000 0.000) 0.000 23.160 ( 0.000 0.000 0.000) 0.000 23.160 ( 0.000 0.000 0.000) 0.000 23.205 ( 0.000 0.000 0.000) 0.000 23.205 ( 0.000 0.000 0.000) 0.000 23.417 ( 0.000 0.000 0.000) 0.000 23.417 ( 0.000 0.000 0.000) 0.000 23.497 ( 0.000 0.000 0.000) 0.000 23.649 ( 0.000 0.000 0.000) 0.000 23.649 ( 0.000 0.000 0.000) 0.000 23.790 ( 0.000 0.000 0.000) 0.000 23.947 ( 0.000 0.000 0.000) 0.000 23.998 ( 0.000 0.000 0.000) 0.000 23.998 ( 0.000 0.000 0.000) 0.000 24.045 ( 0.000 0.000 0.000) 0.000 24.045 ( 0.000 0.000 0.000) 0.000 24.082 ( 0.000 0.000 0.000) 0.000 25.043 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( 21.333 12.296 0.000) 24.622 0.488 ( 21.831 12.951 0.000) 25.384 0.865 ( 38.189 21.795 0.000) 43.971 1.165 ( -8.833 -5.510 0.000) 10.411 1.444 ( 1.825 2.490 0.000) 3.088 1.695 ( 10.563 4.495 0.000) 11.480 1.943 ( -3.736 -2.170 0.000) 4.320 1.962 ( -6.326 -2.113 0.000) 6.669 2.023 ( 1.157 1.135 0.000) 1.621 2.071 ( 3.969 0.294 0.000) 3.980 2.140 ( 0.455 -0.051 0.000) 0.458 2.351 ( -6.660 -2.568 0.000) 7.138 2.362 ( -2.085 -2.050 0.000) 2.924 2.434 ( 1.033 2.518 0.000) 2.721 2.504 ( 2.346 -1.047 0.000) 2.569 2.546 ( 5.160 4.162 0.000) 6.630 2.635 ( 4.840 4.258 0.000) 6.446 2.657 ( -8.108 -4.652 0.000) 9.348 2.678 ( 2.714 0.545 0.000) 2.768 2.705 ( 6.558 2.931 0.000) 7.183 2.774 ( -0.678 -0.544 0.000) 0.869 3.053 ( 2.493 1.874 0.000) 3.119 3.188 ( -2.845 -5.203 0.000) 5.930 3.216 ( -5.813 -3.622 0.000) 6.849 3.290 ( -5.872 2.092 0.000) 6.234 3.333 ( 3.276 1.055 0.000) 3.442 3.422 ( -9.447 2.527 0.000) 9.779 3.498 ( 2.678 -9.900 0.000) 10.256 3.629 ( -1.443 -0.781 0.000) 1.641 3.673 ( 2.650 3.911 0.000) 4.725 3.802 ( 0.335 -0.888 0.000) 0.949 3.857 ( 4.280 2.530 0.000) 4.972 3.871 ( 4.984 4.466 0.000) 6.692 4.053 ( 3.786 1.312 0.000) 4.007 4.083 ( 5.898 3.678 0.000) 6.951 4.131 ( -6.413 -4.058 0.000) 7.589 4.220 ( -6.161 -7.718 0.000) 9.876 4.315 ( -9.820 2.222 0.000) 10.068 4.418 ( -2.628 -2.527 0.000) 3.646 4.482 ( -6.114 -4.884 0.000) 7.825 4.531 ( -3.731 -2.002 0.000) 4.235 4.580 ( -4.744 -2.899 0.000) 5.559 4.645 ( 0.776 1.292 0.000) 1.507 4.685 ( -1.453 -2.300 0.000) 2.721 4.801 ( 1.085 -7.188 0.000) 7.269 4.866 ( -1.683 -1.874 0.000) 2.519 4.912 ( 0.163 0.998 0.000) 1.011 4.923 ( -6.736 15.897 0.000) 17.265 4.977 ( 4.895 -9.212 0.000) 10.432 5.046 ( 3.483 2.041 0.000) 4.037 5.052 ( 3.831 2.109 0.000) 4.373 5.176 ( -0.545 -0.046 0.000) 0.547 5.256 ( 14.300 7.741 0.000) 16.261 5.475 ( -5.559 -3.231 0.000) 6.430 5.584 ( -4.495 -2.454 0.000) 5.121 5.604 ( -0.206 -0.336 0.000) 0.394 5.647 ( 0.253 0.228 0.000) 0.341 5.709 ( 1.934 2.300 0.000) 3.005 5.737 ( 0.128 -1.146 0.000) 1.153 5.820 ( -0.144 1.252 0.000) 1.260 5.903 ( 5.312 1.834 0.000) 5.620 6.088 ( 3.056 1.780 0.000) 3.537 6.176 ( 0.459 0.281 0.000) 0.538 6.197 ( 1.913 0.962 0.000) 2.142 6.560 ( 0.994 0.672 0.000) 1.200 6.893 ( -2.743 -1.449 0.000) 3.102 6.906 ( -2.600 -1.720 0.000) 3.118 6.942 ( 0.082 0.158 0.000) 0.178 6.959 ( 0.469 0.265 0.000) 0.538 6.962 ( -5.495 -3.110 0.000) 6.314 7.028 ( 1.942 1.041 0.000) 2.203 7.038 ( 1.644 1.010 0.000) 1.929 9.558 ( -0.545 -0.308 0.000) 0.626 9.633 ( -1.200 -0.769 0.000) 1.425 9.643 ( -0.230 -0.063 0.000) 0.238 9.913 ( 0.685 0.395 0.000) 0.791 9.988 ( 6.987 4.034 0.000) 8.068 10.085 ( -2.184 -1.250 0.000) 2.517 10.188 ( -3.584 -2.936 0.000) 4.632 10.231 ( -1.285 0.348 0.000) 1.331 10.638 ( 3.142 0.898 0.000) 3.267 10.704 ( 1.120 1.349 0.000) 1.753 10.827 ( 2.253 1.062 0.000) 2.491 10.949 ( 0.628 0.363 0.000) 0.725 11.053 ( -7.567 -4.368 0.000) 8.737 11.076 ( -1.028 -0.228 0.000) 1.053 11.095 ( -0.742 -0.430 0.000) 0.857 11.100 ( -0.218 -0.125 0.000) 0.251 11.204 ( -0.783 0.455 0.000) 0.906 11.234 ( 2.501 0.311 0.000) 2.520 11.414 ( 1.478 0.987 0.000) 1.778 11.604 ( -2.623 -1.542 0.000) 3.043 11.886 ( -3.115 -1.798 0.000) 3.596 12.185 ( -0.065 -0.038 0.000) 0.075 12.262 ( 6.309 3.643 0.000) 7.285 12.427 ( -1.037 -0.605 0.000) 1.201 12.925 ( -2.752 -1.589 0.000) 3.178 12.972 ( 0.990 0.561 0.000) 1.138 13.165 ( -0.279 -1.830 0.000) 1.851 13.201 ( 0.523 2.323 0.000) 2.381 13.339 ( 1.574 0.499 0.000) 1.651 13.449 ( 0.417 0.292 0.000) 0.510 22.732 ( -2.229 -1.214 0.000) 2.538 22.767 ( -0.621 0.159 0.000) 0.641 22.779 ( -0.819 -1.082 0.000) 1.357 22.857 ( 1.691 0.734 0.000) 1.843 22.997 ( 2.783 2.080 0.000) 3.474 23.060 ( -0.008 -0.004 0.000) 0.009 23.138 ( -1.458 -0.847 0.000) 1.687 23.148 ( -0.648 -0.368 0.000) 0.745 23.225 ( 1.221 0.700 0.000) 1.407 23.236 ( 2.326 1.347 0.000) 2.688 23.401 ( -0.852 -2.347 0.000) 2.497 23.436 ( 0.956 2.201 0.000) 2.400 23.480 ( -1.550 -0.895 0.000) 1.789 23.584 ( -4.381 -2.559 0.000) 5.073 23.641 ( 0.009 0.029 0.000) 0.031 23.809 ( 0.768 0.444 0.000) 0.887 23.879 ( 1.130 0.657 0.000) 1.308 23.937 ( -0.709 -0.497 0.000) 0.866 23.987 ( -1.414 -0.432 0.000) 1.478 24.005 ( 0.746 -0.459 0.000) 0.876 24.011 ( 0.005 0.585 0.000) 0.585 24.202 ( 7.751 4.494 0.000) 8.960 24.897 ( -2.813 -1.697 0.000) 3.285 25.019 ( -1.918 -1.048 0.000) 2.185 ======================= Grid point 2 (3/32) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 13.877 7.257 0.000) 15.660 0.949 ( 19.647 12.502 0.000) 23.288 1.071 ( 3.002 1.204 0.000) 3.235 1.504 ( -0.721 6.361 0.000) 6.402 1.614 ( 29.810 15.691 0.000) 33.687 1.720 ( -13.029 -9.918 0.000) 16.374 1.777 ( 0.943 -8.852 0.000) 8.902 1.876 ( -3.324 -2.888 0.000) 4.403 2.040 ( 1.871 2.705 0.000) 3.289 2.146 ( -3.471 12.033 0.000) 12.524 2.272 ( 10.399 -8.636 0.000) 13.517 2.297 ( 2.461 0.613 0.000) 2.536 2.298 ( -0.588 8.212 0.000) 8.233 2.433 ( -3.233 3.213 0.000) 4.558 2.439 ( -9.931 -5.889 0.000) 11.546 2.580 ( 6.208 -3.095 0.000) 6.936 2.638 ( 0.003 -0.042 0.000) 0.042 2.694 ( -0.574 -3.593 0.000) 3.639 2.760 ( 1.966 0.304 0.000) 1.989 2.793 ( 6.738 8.123 0.000) 10.554 2.885 ( 9.072 1.633 0.000) 9.218 2.991 ( -8.544 -1.007 0.000) 8.603 3.062 ( -4.013 -5.908 0.000) 7.142 3.157 ( 1.122 -1.085 0.000) 1.561 3.194 ( -9.411 3.124 0.000) 9.916 3.280 ( -5.195 0.532 0.000) 5.222 3.397 ( -1.495 -0.666 0.000) 1.637 3.498 ( 7.746 -5.670 0.000) 9.600 3.610 ( -0.225 -0.123 0.000) 0.257 3.729 ( 1.214 3.865 0.000) 4.051 3.798 ( -0.022 -1.382 0.000) 1.382 3.894 ( -4.417 -7.122 0.000) 8.381 3.967 ( -0.760 3.585 0.000) 3.665 3.974 ( -2.837 -0.661 0.000) 2.913 4.036 ( -6.440 -2.915 0.000) 7.069 4.135 ( 5.865 0.442 0.000) 5.882 4.190 ( -8.346 -0.372 0.000) 8.354 4.212 ( 5.164 2.674 0.000) 5.815 4.261 ( -7.300 -2.266 0.000) 7.644 4.395 ( -3.578 -0.477 0.000) 3.610 4.474 ( -4.146 -2.533 0.000) 4.859 4.534 ( 4.119 3.881 0.000) 5.659 4.641 ( 0.302 -5.083 0.000) 5.092 4.704 ( 2.445 0.309 0.000) 2.465 4.780 ( 5.109 -4.693 0.000) 6.937 4.822 ( -0.814 -3.919 0.000) 4.002 4.928 ( -0.097 3.075 0.000) 3.077 4.951 ( -4.527 6.458 0.000) 7.886 4.965 ( -2.015 4.096 0.000) 4.565 5.104 ( 1.963 -1.252 0.000) 2.328 5.123 ( 0.835 2.773 0.000) 2.896 5.152 ( 1.254 -5.417 0.000) 5.560 5.329 ( -6.124 -3.895 0.000) 7.257 5.477 ( -4.418 -2.696 0.000) 5.176 5.513 ( 7.592 5.541 0.000) 9.399 5.595 ( -0.453 -0.347 0.000) 0.570 5.645 ( -0.423 -0.065 0.000) 0.428 5.706 ( 0.128 0.163 0.000) 0.207 5.780 ( 1.748 0.662 0.000) 1.869 5.860 ( 0.898 4.013 0.000) 4.112 6.017 ( 6.885 -0.555 0.000) 6.907 6.166 ( 2.119 1.256 0.000) 2.463 6.181 ( 0.773 1.112 0.000) 1.354 6.263 ( 4.864 2.183 0.000) 5.331 6.568 ( -1.455 -0.096 0.000) 1.458 6.815 ( -6.876 -3.820 0.000) 7.866 6.841 ( -1.984 -0.905 0.000) 2.181 6.854 ( -1.724 -1.294 0.000) 2.156 6.946 ( 0.139 0.146 0.000) 0.201 6.970 ( 0.422 0.275 0.000) 0.504 7.058 ( 0.876 0.349 0.000) 0.943 7.069 ( 1.070 0.737 0.000) 1.300 9.553 ( 0.096 0.120 0.000) 0.154 9.602 ( -1.386 -0.968 0.000) 1.691 9.642 ( -0.026 0.090 0.000) 0.094 9.929 ( 0.593 0.340 0.000) 0.683 10.030 ( -2.450 -1.383 0.000) 2.814 10.109 ( -2.383 -2.104 0.000) 3.179 10.176 ( 9.432 5.445 0.000) 10.891 10.212 ( -1.272 0.417 0.000) 1.339 10.677 ( 1.515 -0.872 0.000) 1.748 10.746 ( 1.292 2.120 0.000) 2.483 10.836 ( -10.036 -5.793 0.000) 11.588 10.877 ( 2.430 0.386 0.000) 2.460 10.985 ( 1.240 0.716 0.000) 1.432 11.069 ( -0.239 0.954 0.000) 0.983 11.073 ( -1.215 -0.702 0.000) 1.403 11.095 ( -0.216 -0.124 0.000) 0.249 11.194 ( -1.146 1.036 0.000) 1.545 11.286 ( 3.708 -0.411 0.000) 3.731 11.454 ( 0.212 1.771 0.000) 1.784 11.546 ( -0.800 -1.369 0.000) 1.585 11.789 ( -5.435 -3.096 0.000) 6.255 12.183 ( -0.066 -0.038 0.000) 0.076 12.412 ( -0.239 -0.152 0.000) 0.284 12.421 ( 7.360 4.249 0.000) 8.499 12.843 ( -4.503 -2.600 0.000) 5.200 12.973 ( -0.696 -0.544 0.000) 0.883 13.166 ( 1.688 -0.730 0.000) 1.839 13.233 ( 0.118 2.708 0.000) 2.710 13.370 ( 1.704 -0.087 0.000) 1.707 13.456 ( -0.058 0.200 0.000) 0.208 22.694 ( -1.195 -0.677 0.000) 1.374 22.743 ( -1.610 -0.112 0.000) 1.614 22.768 ( 0.200 -0.801 0.000) 0.825 22.880 ( 0.808 0.016 0.000) 0.808 23.062 ( 0.196 0.115 0.000) 0.227 23.087 ( 4.296 4.283 0.000) 6.066 23.107 ( -1.188 -0.695 0.000) 1.377 23.138 ( -0.277 -0.150 0.000) 0.315 23.247 ( 0.771 0.440 0.000) 0.888 23.296 ( 3.063 1.771 0.000) 3.538 23.333 ( -3.351 -5.070 0.000) 6.077 23.433 ( -2.681 -1.548 0.000) 3.096 23.478 ( -0.590 3.532 0.000) 3.581 23.508 ( -0.272 -2.228 0.000) 2.244 23.636 ( -0.541 -0.241 0.000) 0.592 23.814 ( -0.116 -0.071 0.000) 0.136 23.896 ( 0.357 0.217 0.000) 0.418 23.922 ( -0.554 -0.409 0.000) 0.689 23.979 ( 0.328 0.250 0.000) 0.412 24.012 ( 0.374 0.094 0.000) 0.386 24.022 ( 0.386 0.346 0.000) 0.519 24.395 ( 9.496 5.594 0.000) 11.021 24.795 ( -6.363 -3.933 0.000) 7.481 24.978 ( -1.576 -0.746 0.000) 1.744 ======================= Grid point 3 (4/32) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( 0.000 0.000 0.000) 0.000 1.249 ( 0.000 0.000 0.000) 0.000 1.315 ( 0.000 0.000 0.000) 0.000 1.421 ( -0.000 -0.000 0.000) 0.000 1.506 ( 0.000 0.000 0.000) 0.000 1.660 ( -0.000 0.000 0.000) 0.000 1.843 ( 0.000 0.000 0.000) 0.000 2.015 ( 0.000 0.000 0.000) 0.000 2.135 ( 0.000 0.000 0.000) 0.000 2.157 ( 0.000 0.000 0.000) 0.000 2.239 ( 0.000 0.000 0.000) 0.000 2.266 ( 0.000 0.000 0.000) 0.000 2.376 ( 0.000 -0.000 0.000) 0.000 2.384 ( 0.000 0.000 0.000) 0.000 2.448 ( 0.000 0.000 0.000) 0.000 2.569 ( 0.000 0.000 0.000) 0.000 2.625 ( 0.000 0.000 0.000) 0.000 2.658 ( 0.000 0.000 0.000) 0.000 2.818 ( 0.000 0.000 0.000) 0.000 2.881 ( 0.000 0.000 0.000) 0.000 2.958 ( -0.000 -0.000 0.000) 0.000 2.968 ( 0.000 0.000 0.000) 0.000 2.995 ( 0.000 0.000 0.000) 0.000 3.060 ( -0.000 -0.000 0.000) 0.000 3.163 ( 0.000 -0.000 0.000) 0.000 3.293 ( -0.000 0.000 0.000) 0.000 3.305 ( 0.000 0.000 0.000) 0.000 3.611 ( 0.000 0.000 0.000) 0.000 3.613 ( 0.000 0.000 0.000) 0.000 3.705 ( -0.000 0.000 0.000) 0.000 3.783 ( 0.000 0.000 0.000) 0.000 3.801 ( 0.000 0.000 0.000) 0.000 3.939 ( 0.000 0.000 0.000) 0.000 3.964 ( 0.000 0.000 0.000) 0.000 4.018 ( 0.000 0.000 0.000) 0.000 4.062 ( 0.000 0.000 0.000) 0.000 4.195 ( 0.000 0.000 0.000) 0.000 4.199 ( 0.000 0.000 0.000) 0.000 4.272 ( 0.000 0.000 0.000) 0.000 4.366 ( 0.000 -0.000 0.000) 0.000 4.423 ( 0.000 0.000 0.000) 0.000 4.602 ( 0.000 0.000 0.000) 0.000 4.653 ( 0.000 0.000 0.000) 0.000 4.730 ( 0.000 0.000 0.000) 0.000 4.763 ( 0.000 0.000 0.000) 0.000 4.834 ( 0.000 0.000 0.000) 0.000 4.918 ( -0.000 0.000 0.000) 0.000 4.960 ( 0.000 0.000 0.000) 0.000 4.975 ( 0.000 -0.000 0.000) 0.000 5.071 ( 0.000 -0.000 0.000) 0.000 5.134 ( 0.000 0.000 0.000) 0.000 5.137 ( 0.000 0.000 0.000) 0.000 5.274 ( 0.000 -0.000 0.000) 0.000 5.421 ( 0.000 0.000 0.000) 0.000 5.588 ( 0.000 0.000 0.000) 0.000 5.590 ( 0.000 0.000 0.000) 0.000 5.640 ( 0.000 0.000 0.000) 0.000 5.727 ( 0.000 0.000 0.000) 0.000 5.790 ( 0.000 0.000 0.000) 0.000 5.891 ( 0.000 0.000 0.000) 0.000 6.066 ( 0.000 0.000 0.000) 0.000 6.182 ( 0.000 -0.000 0.000) 0.000 6.234 ( 0.000 0.000 0.000) 0.000 6.329 ( 0.000 0.000 0.000) 0.000 6.522 ( 0.000 0.000 0.000) 0.000 6.734 ( 0.000 0.000 0.000) 0.000 6.819 ( 0.000 0.000 0.000) 0.000 6.833 ( 0.000 0.000 0.000) 0.000 6.948 ( 0.000 0.000 0.000) 0.000 6.975 ( 0.000 0.000 0.000) 0.000 7.066 ( 0.000 0.000 0.000) 0.000 7.082 ( 0.000 0.000 0.000) 0.000 9.559 ( 0.000 0.000 0.000) 0.000 9.580 ( -0.000 0.000 0.000) 0.000 9.642 ( 0.000 -0.000 0.000) 0.000 9.936 ( 0.000 0.000 0.000) 0.000 9.999 ( 0.000 0.000 0.000) 0.000 10.079 ( 0.000 0.000 0.000) 0.000 10.203 ( 0.000 0.000 0.000) 0.000 10.318 ( 0.000 0.000 0.000) 0.000 10.683 ( 0.000 0.000 0.000) 0.000 10.686 ( 0.000 0.000 0.000) 0.000 10.767 ( 0.000 -0.000 0.000) 0.000 10.901 ( 0.000 0.000 0.000) 0.000 11.006 ( 0.000 -0.000 0.000) 0.000 11.053 ( 0.000 0.000 0.000) 0.000 11.075 ( 0.000 0.000 0.000) 0.000 11.093 ( 0.000 0.000 0.000) 0.000 11.189 ( 0.000 0.000 0.000) 0.000 11.327 ( 0.000 0.000 0.000) 0.000 11.435 ( -0.000 0.000 0.000) 0.000 11.571 ( 0.000 0.000 0.000) 0.000 11.701 ( 0.000 0.000 0.000) 0.000 12.182 ( 0.000 0.000 0.000) 0.000 12.411 ( 0.000 0.000 0.000) 0.000 12.524 ( 0.000 0.000 0.000) 0.000 12.773 ( 0.000 0.000 0.000) 0.000 12.961 ( 0.000 0.000 0.000) 0.000 13.181 ( 0.000 -0.000 0.000) 0.000 13.248 ( 0.000 0.000 0.000) 0.000 13.386 ( 0.000 0.000 0.000) 0.000 13.454 ( 0.000 0.000 0.000) 0.000 22.681 ( 0.000 0.000 0.000) 0.000 22.728 ( 0.000 0.000 0.000) 0.000 22.766 ( 0.000 0.000 0.000) 0.000 22.887 ( 0.000 -0.000 0.000) 0.000 23.066 ( 0.000 0.000 0.000) 0.000 23.092 ( 0.000 0.000 0.000) 0.000 23.135 ( 0.000 -0.000 0.000) 0.000 23.208 ( 0.000 0.000 0.000) 0.000 23.212 ( -0.000 -0.000 0.000) 0.000 23.256 ( 0.000 0.000 0.000) 0.000 23.358 ( 0.000 0.000 0.000) 0.000 23.374 ( -0.000 -0.000 0.000) 0.000 23.472 ( 0.000 0.000 0.000) 0.000 23.522 ( 0.000 -0.000 0.000) 0.000 23.626 ( 0.000 0.000 0.000) 0.000 23.811 ( 0.000 0.000 0.000) 0.000 23.900 ( 0.000 0.000 0.000) 0.000 23.914 ( 0.000 0.000 0.000) 0.000 23.986 ( 0.000 0.000 0.000) 0.000 24.016 ( 0.000 0.000 0.000) 0.000 24.027 ( 0.000 0.000 0.000) 0.000 24.568 ( 0.000 0.000 0.000) 0.000 24.656 ( 0.000 0.000 0.000) 0.000 24.961 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 8 (5/32) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 10.338 18.441 0.000) 21.141 0.842 ( 13.281 21.360 0.000) 25.152 1.082 ( -1.228 -0.521 0.000) 1.334 1.416 ( 16.505 30.428 0.000) 34.616 1.489 ( 5.989 0.573 0.000) 6.016 1.784 ( -5.705 5.331 0.000) 7.809 1.902 ( -12.242 -1.514 0.000) 12.335 1.912 ( -0.570 -1.096 0.000) 1.235 1.970 ( 9.456 -9.443 0.000) 13.364 2.027 ( -0.094 -3.141 0.000) 3.143 2.256 ( 3.462 -4.574 0.000) 5.736 2.264 ( 0.881 8.586 0.000) 8.631 2.310 ( -2.460 -1.563 0.000) 2.914 2.479 ( -5.621 -8.624 0.000) 10.294 2.500 ( 4.514 1.617 0.000) 4.795 2.562 ( -1.422 3.633 0.000) 3.902 2.639 ( -1.659 0.668 0.000) 1.788 2.660 ( 3.321 5.815 0.000) 6.696 2.762 ( -1.336 -0.584 0.000) 1.458 2.770 ( 5.666 3.974 0.000) 6.921 2.831 ( 3.023 11.509 0.000) 11.900 3.060 ( 3.056 -7.660 0.000) 8.247 3.106 ( -7.512 -4.987 0.000) 9.017 3.109 ( -6.585 -1.040 0.000) 6.666 3.257 ( 7.237 -8.024 0.000) 10.805 3.271 ( -0.557 -3.379 0.000) 3.425 3.403 ( 1.231 2.321 0.000) 2.628 3.520 ( -13.036 1.596 0.000) 13.133 3.615 ( -0.012 -0.082 0.000) 0.083 3.654 ( 5.942 -0.316 0.000) 5.951 3.821 ( -1.375 1.020 0.000) 1.712 3.944 ( 1.264 4.079 0.000) 4.270 3.957 ( 7.185 3.781 0.000) 8.119 4.003 ( -4.946 -5.697 0.000) 7.544 4.114 ( -5.703 -5.695 0.000) 8.060 4.123 ( -3.190 4.961 0.000) 5.898 4.149 ( 4.592 3.550 0.000) 5.804 4.245 ( -7.040 -9.176 0.000) 11.565 4.265 ( 7.766 -11.773 0.000) 14.104 4.424 ( -3.889 -2.395 0.000) 4.567 4.487 ( -4.038 -5.422 0.000) 6.761 4.517 ( 2.275 2.095 0.000) 3.093 4.625 ( -3.403 -2.528 0.000) 4.240 4.669 ( -3.677 1.741 0.000) 4.068 4.736 ( -3.630 -0.057 0.000) 3.630 4.829 ( -2.633 -0.435 0.000) 2.669 4.897 ( 3.872 -3.672 0.000) 5.336 4.941 ( 2.655 0.586 0.000) 2.719 5.015 ( 0.703 -3.551 0.000) 3.620 5.069 ( 0.169 1.451 0.000) 1.461 5.121 ( 2.099 2.909 0.000) 3.587 5.276 ( 2.816 12.835 0.000) 13.140 5.368 ( -4.431 -7.310 0.000) 8.548 5.429 ( 6.617 7.363 0.000) 9.899 5.507 ( -2.774 -4.680 0.000) 5.440 5.600 ( -0.289 -0.225 0.000) 0.367 5.641 ( -0.283 -0.855 0.000) 0.901 5.720 ( 2.646 -0.801 0.000) 2.764 5.737 ( -4.095 -0.920 0.000) 4.197 5.813 ( 3.861 2.637 0.000) 4.675 6.021 ( 1.221 7.252 0.000) 7.354 6.148 ( -1.249 -3.258 0.000) 3.489 6.183 ( 4.634 7.963 0.000) 9.213 6.226 ( 0.566 1.747 0.000) 1.836 6.574 ( 0.522 0.107 0.000) 0.532 6.850 ( -1.189 -2.323 0.000) 2.609 6.861 ( -3.791 -6.868 0.000) 7.845 6.870 ( -1.571 -2.313 0.000) 2.796 6.932 ( -0.020 -0.184 0.000) 0.185 6.977 ( 0.523 0.841 0.000) 0.990 7.054 ( 0.612 1.495 0.000) 1.615 7.061 ( 0.839 1.088 0.000) 1.374 9.553 ( 0.006 -0.066 0.000) 0.066 9.622 ( -1.159 -0.478 0.000) 1.253 9.627 ( 0.078 -1.320 0.000) 1.323 9.929 ( 0.599 1.041 0.000) 1.201 10.048 ( -1.281 -2.307 0.000) 2.639 10.121 ( 5.477 9.488 0.000) 10.955 10.153 ( -4.818 -1.089 0.000) 4.940 10.173 ( 1.777 -4.818 0.000) 5.136 10.693 ( -1.468 2.954 0.000) 3.299 10.725 ( 3.693 1.567 0.000) 4.012 10.872 ( 0.991 3.262 0.000) 3.410 10.892 ( -5.701 -9.877 0.000) 11.405 10.979 ( 0.421 0.731 0.000) 0.843 11.061 ( 0.675 -0.633 0.000) 0.926 11.080 ( -0.658 -1.137 0.000) 1.314 11.096 ( -0.162 -0.281 0.000) 0.324 11.205 ( 1.436 -1.346 0.000) 1.968 11.264 ( -1.105 3.072 0.000) 3.265 11.441 ( 1.964 1.689 0.000) 2.590 11.558 ( -1.952 -2.610 0.000) 3.260 11.818 ( -3.030 -5.280 0.000) 6.088 12.182 ( -0.102 -0.178 0.000) 0.205 12.380 ( 4.622 8.007 0.000) 9.245 12.415 ( -0.235 -0.382 0.000) 0.449 12.867 ( -2.572 -4.455 0.000) 5.144 12.985 ( 0.199 0.528 0.000) 0.565 13.134 ( -1.971 -1.717 0.000) 2.614 13.243 ( 3.376 2.685 0.000) 4.314 13.370 ( 0.277 2.244 0.000) 2.261 13.450 ( 0.034 -0.350 0.000) 0.352 22.707 ( -1.357 -2.371 0.000) 2.732 22.729 ( -0.087 -0.992 0.000) 0.995 22.759 ( -1.152 -1.056 0.000) 1.563 22.933 ( 1.730 4.959 0.000) 5.252 23.030 ( 2.985 1.601 0.000) 3.387 23.061 ( 0.082 0.140 0.000) 0.162 23.120 ( -0.640 -1.074 0.000) 1.251 23.131 ( -0.482 -0.870 0.000) 0.994 23.258 ( 1.127 1.989 0.000) 2.286 23.266 ( 1.243 2.120 0.000) 2.457 23.377 ( -5.391 -1.487 0.000) 5.592 23.442 ( 3.555 -1.048 0.000) 3.706 23.448 ( -1.407 -2.437 0.000) 2.814 23.527 ( -1.587 -1.763 0.000) 2.372 23.637 ( -0.303 -0.632 0.000) 0.701 23.814 ( -0.020 -0.031 0.000) 0.037 23.893 ( 0.344 0.570 0.000) 0.665 23.923 ( -0.551 -0.775 0.000) 0.951 23.982 ( 0.291 0.289 0.000) 0.410 24.006 ( 0.009 0.299 0.000) 0.299 24.022 ( 0.454 0.594 0.000) 0.747 24.340 ( 5.486 9.365 0.000) 10.853 24.851 ( -2.274 -3.431 0.000) 4.116 24.966 ( -2.080 -3.997 0.000) 4.506 ======================= Grid point 9 (6/32) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 0.688 5.220 0.000) 5.265 1.222 ( 7.806 11.767 0.000) 14.121 1.262 ( 13.670 18.718 0.000) 23.178 1.585 ( -15.259 -2.575 0.000) 15.475 1.591 ( 3.254 -7.990 0.000) 8.627 1.676 ( -10.246 9.136 0.000) 13.728 1.828 ( -2.238 -0.843 0.000) 2.391 1.855 ( 8.025 -0.239 0.000) 8.029 2.037 ( 8.529 -4.618 0.000) 9.699 2.107 ( 10.819 -1.172 0.000) 10.883 2.240 ( -5.924 -13.012 0.000) 14.297 2.284 ( 0.934 3.240 0.000) 3.372 2.354 ( -1.040 3.292 0.000) 3.452 2.399 ( 3.053 2.334 0.000) 3.843 2.497 ( -2.774 -5.782 0.000) 6.414 2.597 ( 0.206 1.431 0.000) 1.446 2.626 ( -0.594 7.530 0.000) 7.553 2.656 ( -2.512 5.283 0.000) 5.850 2.788 ( 1.121 2.020 0.000) 2.310 2.905 ( 6.482 1.623 0.000) 6.682 2.956 ( -4.970 -4.316 0.000) 6.582 2.980 ( -0.066 2.861 0.000) 2.861 3.014 ( 1.105 5.990 0.000) 6.091 3.088 ( 3.565 -4.148 0.000) 5.469 3.169 ( -6.098 -5.141 0.000) 7.976 3.265 ( -6.610 -3.425 0.000) 7.444 3.366 ( 0.402 -3.030 0.000) 3.056 3.462 ( 5.258 1.272 0.000) 5.409 3.631 ( -0.032 2.803 0.000) 2.803 3.743 ( 3.126 3.372 0.000) 4.598 3.788 ( -1.262 -1.913 0.000) 2.291 3.871 ( -5.757 4.266 0.000) 7.165 3.978 ( -4.046 -2.211 0.000) 4.611 4.017 ( 1.323 0.635 0.000) 1.467 4.041 ( -4.400 5.003 0.000) 6.662 4.095 ( -3.643 -7.411 0.000) 8.258 4.154 ( 5.161 1.249 0.000) 5.310 4.197 ( -4.825 -6.177 0.000) 7.838 4.232 ( 2.886 -0.451 0.000) 2.921 4.315 ( -1.219 -5.029 0.000) 5.175 4.452 ( 7.197 -6.050 0.000) 9.402 4.521 ( -5.325 -0.952 0.000) 5.409 4.625 ( 4.201 3.051 0.000) 5.192 4.677 ( 4.646 -1.327 0.000) 4.832 4.739 ( 1.083 0.407 0.000) 1.157 4.801 ( -1.558 4.204 0.000) 4.483 4.842 ( 0.268 -10.201 0.000) 10.204 4.983 ( -0.516 1.178 0.000) 1.287 5.040 ( -1.118 4.145 0.000) 4.293 5.046 ( -0.099 -4.643 0.000) 4.644 5.156 ( -1.090 0.771 0.000) 1.335 5.251 ( -0.637 -3.761 0.000) 3.815 5.358 ( -6.779 16.316 0.000) 17.668 5.434 ( -1.815 -1.320 0.000) 2.244 5.593 ( -0.446 0.142 0.000) 0.468 5.603 ( 2.644 3.536 0.000) 4.415 5.628 ( 0.252 -1.490 0.000) 1.511 5.681 ( 2.141 -3.071 0.000) 3.744 5.777 ( 1.593 0.089 0.000) 1.595 5.902 ( 5.516 0.879 0.000) 5.585 5.998 ( -4.187 -2.716 0.000) 4.990 6.168 ( 4.529 -0.422 0.000) 4.548 6.227 ( -1.767 1.442 0.000) 2.281 6.341 ( 3.853 7.084 0.000) 8.064 6.547 ( -2.740 -2.912 0.000) 3.998 6.755 ( -2.621 -1.727 0.000) 3.139 6.820 ( -0.496 -0.912 0.000) 1.039 6.832 ( -0.691 -1.127 0.000) 1.322 6.932 ( 0.462 -0.694 0.000) 0.833 6.988 ( -0.180 0.854 0.000) 0.873 7.070 ( 0.043 0.835 0.000) 0.836 7.080 ( 0.468 0.335 0.000) 0.576 9.561 ( 0.422 0.785 0.000) 0.891 9.591 ( -1.555 -0.200 0.000) 1.568 9.624 ( 0.892 -1.704 0.000) 1.923 9.945 ( -0.059 1.042 0.000) 1.044 10.011 ( -1.246 -0.444 0.000) 1.323 10.087 ( -1.631 -0.337 0.000) 1.665 10.157 ( 1.712 -4.733 0.000) 5.033 10.313 ( 5.443 8.798 0.000) 10.345 10.688 ( -5.564 -9.434 0.000) 10.953 10.690 ( -0.069 0.088 0.000) 0.112 10.786 ( -0.230 3.971 0.000) 3.978 10.908 ( 0.793 1.362 0.000) 1.576 11.005 ( 0.828 1.316 0.000) 1.555 11.055 ( -0.794 -1.123 0.000) 1.376 11.080 ( 0.143 1.407 0.000) 1.415 11.092 ( -0.047 -0.201 0.000) 0.206 11.207 ( -0.809 -1.120 0.000) 1.382 11.269 ( 2.098 -0.924 0.000) 2.293 11.490 ( -2.855 2.110 0.000) 3.550 11.528 ( 4.063 0.088 0.000) 4.064 11.707 ( -3.278 -5.209 0.000) 6.154 12.180 ( 0.049 -0.274 0.000) 0.279 12.414 ( -0.040 0.312 0.000) 0.315 12.529 ( 3.523 6.714 0.000) 7.583 12.770 ( -2.714 -4.996 0.000) 5.686 12.983 ( -1.318 1.623 0.000) 2.091 13.108 ( 2.030 -4.202 0.000) 4.667 13.311 ( -0.222 4.290 0.000) 4.295 13.386 ( -0.011 1.454 0.000) 1.454 13.444 ( 0.304 -1.500 0.000) 1.531 22.672 ( -0.204 -1.640 0.000) 1.653 22.729 ( 0.673 -1.206 0.000) 1.381 22.734 ( -0.386 -0.666 0.000) 0.770 22.974 ( -3.146 7.596 0.000) 8.222 23.066 ( 0.180 0.283 0.000) 0.335 23.099 ( -0.864 -0.139 0.000) 0.875 23.123 ( 0.459 -1.167 0.000) 1.254 23.138 ( 7.619 0.517 0.000) 7.637 23.248 ( -5.930 -4.308 0.000) 7.330 23.278 ( -0.884 2.528 0.000) 2.678 23.324 ( 3.343 1.063 0.000) 3.508 23.392 ( -2.272 -2.633 0.000) 3.478 23.465 ( 0.306 -1.408 0.000) 1.441 23.527 ( 0.750 1.992 0.000) 2.129 23.617 ( -0.368 -1.955 0.000) 1.990 23.811 ( -0.071 -0.218 0.000) 0.229 23.899 ( 0.097 0.157 0.000) 0.184 23.911 ( -0.116 -0.555 0.000) 0.567 23.992 ( -0.032 0.905 0.000) 0.906 24.012 ( 0.318 -0.121 0.000) 0.340 24.030 ( 0.019 0.402 0.000) 0.402 24.532 ( 6.651 8.085 0.000) 10.469 24.741 ( -7.870 -1.387 0.000) 7.992 24.911 ( 1.712 -6.144 0.000) 6.378 ======================= Grid point 10 (7/32) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( -3.906 1.633 0.000) 4.234 1.222 ( -14.488 -0.872 0.000) 14.514 1.238 ( -22.160 -1.163 0.000) 22.190 1.490 ( -1.666 0.869 0.000) 1.879 1.629 ( 9.276 11.861 0.000) 15.057 1.778 ( 6.563 7.995 0.000) 10.343 1.868 ( 2.695 2.649 0.000) 3.780 1.872 ( 3.240 -10.053 0.000) 10.562 2.006 ( -1.056 -14.537 0.000) 14.576 2.047 ( -15.715 -5.954 0.000) 16.805 2.245 ( 14.606 -0.537 0.000) 14.616 2.280 ( -0.400 0.437 0.000) 0.593 2.310 ( -9.763 2.040 0.000) 9.974 2.389 ( 0.632 0.371 0.000) 0.732 2.460 ( 1.697 1.125 0.000) 2.036 2.642 ( 1.403 -1.200 0.000) 1.846 2.682 ( -1.906 2.886 0.000) 3.459 2.712 ( -2.602 3.270 0.000) 4.179 2.798 ( -1.804 -0.655 0.000) 1.919 2.876 ( -7.437 -4.043 0.000) 8.465 2.885 ( 3.660 2.815 0.000) 4.617 3.010 ( 3.328 -0.686 0.000) 3.398 3.014 ( -4.952 1.457 0.000) 5.162 3.108 ( 3.377 -4.413 0.000) 5.557 3.153 ( -1.147 9.657 0.000) 9.724 3.230 ( 1.325 -3.469 0.000) 3.713 3.311 ( 6.438 0.864 0.000) 6.495 3.598 ( 5.704 -8.428 0.000) 10.177 3.632 ( -2.404 1.409 0.000) 2.786 3.696 ( -8.485 3.383 0.000) 9.134 3.794 ( 3.192 -0.130 0.000) 3.195 3.912 ( 1.230 5.761 0.000) 5.891 3.975 ( 0.762 4.997 0.000) 5.055 3.994 ( 0.381 0.981 0.000) 1.053 4.007 ( -5.165 5.224 0.000) 7.346 4.078 ( 8.110 -1.158 0.000) 8.193 4.144 ( 2.998 -3.392 0.000) 4.527 4.199 ( -1.201 -0.153 0.000) 1.210 4.217 ( -0.985 -5.193 0.000) 5.286 4.323 ( 4.874 1.116 0.000) 5.000 4.453 ( 0.939 -4.101 0.000) 4.207 4.555 ( 7.827 -2.728 0.000) 8.289 4.606 ( -5.748 -1.041 0.000) 5.842 4.721 ( -1.462 -1.582 0.000) 2.155 4.760 ( 2.105 -8.209 0.000) 8.474 4.785 ( 6.369 -0.175 0.000) 6.371 4.856 ( -2.080 1.944 0.000) 2.847 4.919 ( -0.018 1.281 0.000) 1.281 5.023 ( -5.010 4.175 0.000) 6.522 5.075 ( 3.765 -2.501 0.000) 4.520 5.142 ( -1.197 2.008 0.000) 2.338 5.257 ( 3.927 -1.326 0.000) 4.145 5.393 ( -8.853 15.749 0.000) 18.067 5.437 ( 2.170 0.823 0.000) 2.321 5.562 ( -4.532 -4.270 0.000) 6.227 5.594 ( 0.150 0.498 0.000) 0.520 5.626 ( 1.034 -0.968 0.000) 1.416 5.711 ( 2.194 -2.706 0.000) 3.484 5.747 ( -2.515 -0.769 0.000) 2.630 5.882 ( -3.439 -2.079 0.000) 4.018 6.052 ( 6.974 0.655 0.000) 7.005 6.149 ( -3.557 -4.641 0.000) 5.847 6.229 ( -0.628 2.094 0.000) 2.186 6.358 ( -8.063 -0.503 0.000) 8.079 6.530 ( 3.952 1.706 0.000) 4.305 6.756 ( 2.700 1.350 0.000) 3.018 6.819 ( 0.939 0.023 0.000) 0.939 6.834 ( 1.458 -0.024 0.000) 1.459 6.932 ( 0.333 -0.738 0.000) 0.809 6.988 ( -0.674 0.592 0.000) 0.897 7.071 ( -0.628 0.428 0.000) 0.760 7.079 ( -0.616 -0.294 0.000) 0.683 9.559 ( -0.880 0.082 0.000) 0.884 9.594 ( 1.029 1.329 0.000) 1.681 9.623 ( 0.940 -1.761 0.000) 1.996 9.945 ( -0.872 0.572 0.000) 1.043 10.010 ( 0.985 0.834 0.000) 1.291 10.097 ( 1.751 1.988 0.000) 2.649 10.145 ( 2.355 -4.465 0.000) 5.048 10.313 ( -10.340 -0.316 0.000) 10.345 10.688 ( 10.952 0.102 0.000) 10.952 10.697 ( 0.964 -0.355 0.000) 1.027 10.783 ( -4.075 2.549 0.000) 4.806 10.917 ( -0.784 -0.322 0.000) 0.848 11.005 ( -1.554 -0.059 0.000) 1.555 11.055 ( 1.370 0.126 0.000) 1.376 11.072 ( -2.231 0.975 0.000) 2.435 11.092 ( 0.197 -0.059 0.000) 0.206 11.184 ( 0.132 -0.050 0.000) 0.141 11.299 ( 1.811 -2.665 0.000) 3.222 11.461 ( -2.208 2.627 0.000) 3.432 11.551 ( -1.117 -2.149 0.000) 2.422 11.705 ( 6.252 0.317 0.000) 6.260 12.180 ( 0.213 -0.180 0.000) 0.278 12.414 ( -0.241 0.187 0.000) 0.305 12.529 ( -7.576 0.306 0.000) 7.583 12.770 ( 5.684 -0.148 0.000) 5.686 12.985 ( -0.645 1.937 0.000) 2.041 13.110 ( 3.039 -4.097 0.000) 5.101 13.298 ( -4.504 2.655 0.000) 5.228 13.400 ( -0.866 0.889 0.000) 1.241 13.439 ( 1.173 -1.242 0.000) 1.708 22.672 ( 1.520 -0.654 0.000) 1.655 22.721 ( 0.210 -0.432 0.000) 0.481 22.742 ( 1.304 -0.759 0.000) 1.509 22.985 ( -4.699 7.612 0.000) 8.946 23.066 ( -0.336 -0.013 0.000) 0.336 23.099 ( 0.559 0.682 0.000) 0.882 23.102 ( -4.045 -5.631 0.000) 6.934 23.123 ( 0.774 -0.985 0.000) 1.252 23.278 ( -1.743 2.032 0.000) 2.677 23.286 ( 7.584 0.962 0.000) 7.644 23.324 ( -2.593 -2.366 0.000) 3.511 23.392 ( 3.416 0.651 0.000) 3.477 23.448 ( -0.956 -0.572 0.000) 1.114 23.531 ( -1.476 0.169 0.000) 1.486 23.616 ( 1.831 -0.636 0.000) 1.939 23.811 ( 0.227 -0.049 0.000) 0.232 23.899 ( -0.189 -0.006 0.000) 0.189 23.911 ( 0.583 -0.190 0.000) 0.613 23.993 ( -0.786 0.483 0.000) 0.923 24.012 ( -0.027 -0.342 0.000) 0.343 24.030 ( -0.395 0.198 0.000) 0.442 24.529 ( -10.293 -1.587 0.000) 10.415 24.745 ( 5.207 6.092 0.000) 8.014 24.908 ( 4.350 -4.650 0.000) 6.367 ======================= Grid point 15 (8/32) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 0.000 -0.000 0.000) 0.000 1.428 ( -4.102 -8.204 0.000) 9.172 1.428 ( 4.102 8.204 0.000) 9.172 1.588 ( -3.100 -6.199 0.000) 6.931 1.588 ( 3.100 6.199 0.000) 6.931 1.627 ( 0.000 0.000 0.000) 0.000 1.848 ( 0.000 -0.000 0.000) 0.000 1.875 ( -3.954 -7.908 0.000) 8.841 1.875 ( 3.954 7.908 0.000) 8.841 2.062 ( -0.000 -0.000 0.000) 0.000 2.178 ( -0.000 -0.000 0.000) 0.000 2.351 ( -0.578 -1.157 0.000) 1.293 2.351 ( 0.578 1.157 0.000) 1.293 2.380 ( -0.000 -0.000 0.000) 0.000 2.510 ( -3.950 -7.901 0.000) 8.834 2.510 ( 3.950 7.901 0.000) 8.834 2.756 ( -0.000 -0.000 0.000) 0.000 2.796 ( 0.000 -0.000 0.000) 0.000 2.850 ( -2.140 -4.280 0.000) 4.785 2.850 ( 2.140 4.280 0.000) 4.785 2.929 ( -1.104 -2.207 0.000) 2.468 2.929 ( 1.104 2.207 0.000) 2.468 3.044 ( 0.000 -0.000 0.000) 0.000 3.118 ( -1.500 -2.999 0.000) 3.353 3.118 ( 1.500 2.999 0.000) 3.353 3.210 ( -0.000 0.000 0.000) 0.000 3.397 ( -3.616 -7.232 0.000) 8.086 3.397 ( 3.616 7.232 0.000) 8.086 3.711 ( -2.258 -4.517 0.000) 5.050 3.711 ( 2.258 4.517 0.000) 5.050 3.889 ( -4.003 -8.005 0.000) 8.950 3.889 ( 4.003 8.005 0.000) 8.950 3.940 ( -0.000 -0.000 0.000) 0.000 4.021 ( -0.874 -1.747 0.000) 1.953 4.021 ( 0.874 1.747 0.000) 1.953 4.088 ( 0.000 -0.000 0.000) 0.000 4.145 ( -2.171 -4.341 0.000) 4.854 4.145 ( 2.171 4.341 0.000) 4.854 4.205 ( -0.000 0.000 0.000) 0.000 4.304 ( -1.735 -3.471 0.000) 3.880 4.304 ( 1.735 3.471 0.000) 3.880 4.557 ( -0.000 -0.000 0.000) 0.000 4.644 ( -0.000 -0.000 0.000) 0.000 4.695 ( -1.147 -2.293 0.000) 2.564 4.695 ( 1.147 2.293 0.000) 2.564 4.745 ( -0.000 -0.000 0.000) 0.000 4.943 ( -2.221 -4.442 0.000) 4.966 4.943 ( 2.221 4.442 0.000) 4.966 4.959 ( 0.000 0.000 0.000) 0.000 5.089 ( -0.000 -0.000 0.000) 0.000 5.189 ( -1.310 -2.620 0.000) 2.929 5.189 ( 1.310 2.620 0.000) 2.929 5.424 ( -0.000 -0.000 0.000) 0.000 5.601 ( -0.000 -0.000 0.000) 0.000 5.603 ( -0.417 -0.833 0.000) 0.931 5.603 ( 0.417 0.833 0.000) 0.931 5.609 ( -1.826 -3.653 0.000) 4.084 5.609 ( 1.826 3.653 0.000) 4.084 5.808 ( -0.000 -0.000 0.000) 0.000 5.914 ( -1.321 -2.641 0.000) 2.953 5.914 ( 1.321 2.641 0.000) 2.953 6.204 ( -1.366 -2.731 0.000) 3.054 6.204 ( 1.366 2.731 0.000) 3.054 6.467 ( -2.161 -4.321 0.000) 4.831 6.467 ( 2.161 4.321 0.000) 4.831 6.744 ( -0.000 -0.000 0.000) 0.000 6.815 ( -0.195 -0.390 0.000) 0.436 6.815 ( 0.195 0.390 0.000) 0.436 6.926 ( -0.000 -0.000 0.000) 0.000 6.996 ( -0.000 -0.000 0.000) 0.000 7.081 ( -0.096 -0.193 0.000) 0.215 7.081 ( 0.096 0.193 0.000) 0.215 9.577 ( -0.000 -0.000 0.000) 0.000 9.594 ( -0.341 -0.683 0.000) 0.763 9.594 ( 0.341 0.683 0.000) 0.763 9.956 ( -0.000 -0.000 0.000) 0.000 10.010 ( -0.000 -0.000 0.000) 0.000 10.093 ( -0.472 -0.945 0.000) 1.056 10.093 ( 0.472 0.945 0.000) 1.056 10.497 ( -4.611 -9.222 0.000) 10.310 10.497 ( 4.611 9.222 0.000) 10.310 10.682 ( -0.000 -0.000 0.000) 0.000 10.876 ( -1.888 -3.775 0.000) 4.221 10.876 ( 1.888 3.775 0.000) 4.221 11.031 ( -0.622 -1.243 0.000) 1.390 11.031 ( 0.622 1.243 0.000) 1.390 11.090 ( -0.000 -0.000 0.000) 0.000 11.149 ( -1.980 -3.960 0.000) 4.427 11.149 ( 1.980 3.960 0.000) 4.427 11.253 ( -0.000 -0.000 0.000) 0.000 11.532 ( -0.845 -1.690 0.000) 1.890 11.532 ( 0.845 1.690 0.000) 1.890 11.633 ( 0.000 -0.000 0.000) 0.000 12.176 ( -0.000 -0.000 0.000) 0.000 12.418 ( -0.000 -0.000 0.000) 0.000 12.658 ( -2.981 -5.961 0.000) 6.665 12.658 ( 2.981 5.961 0.000) 6.665 13.032 ( -1.542 -3.084 0.000) 3.448 13.032 ( 1.542 3.084 0.000) 3.448 13.370 ( -0.000 -0.000 0.000) 0.000 13.407 ( -0.249 -0.498 0.000) 0.557 13.407 ( 0.249 0.498 0.000) 0.557 22.653 ( -0.000 -0.000 0.000) 0.000 22.724 ( -0.184 -0.369 0.000) 0.412 22.724 ( 0.184 0.369 0.000) 0.412 23.069 ( -0.000 -0.000 0.000) 0.000 23.104 ( -0.296 -0.591 0.000) 0.661 23.104 ( 0.296 0.591 0.000) 0.661 23.108 ( -0.000 -0.000 0.000) 0.000 23.143 ( -2.816 -5.631 0.000) 6.296 23.143 ( 2.816 5.631 0.000) 6.296 23.328 ( -0.775 -1.550 0.000) 1.733 23.328 ( 0.775 1.550 0.000) 1.733 23.348 ( 0.000 -0.000 0.000) 0.000 23.460 ( -0.000 -0.000 0.000) 0.000 23.569 ( -1.196 -2.392 0.000) 2.674 23.569 ( 1.196 2.392 0.000) 2.674 23.808 ( 0.000 -0.000 0.000) 0.000 23.903 ( -0.123 -0.246 0.000) 0.275 23.903 ( 0.123 0.246 0.000) 0.275 24.006 ( -0.217 -0.434 0.000) 0.485 24.006 ( 0.217 0.434 0.000) 0.485 24.034 ( -0.000 -0.000 0.000) 0.000 24.634 ( 0.000 -0.000 0.000) 0.000 24.777 ( -2.749 -5.498 0.000) 6.147 24.777 ( 2.749 5.498 0.000) 6.147 ======================= Grid point 43 (9/32) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 0.000 0.000 26.697) 26.697 0.531 ( -0.000 0.000 26.697) 26.697 1.108 ( -0.000 0.000 54.467) 54.467 1.518 ( -0.000 -0.000 8.971) 8.971 1.518 ( -0.000 0.000 8.971) 8.971 1.708 ( 0.000 0.000 23.500) 23.500 1.976 ( 0.000 -0.000 -2.892) 2.892 1.976 ( 0.000 -0.000 -2.892) 2.892 2.007 ( 0.000 -0.000 5.583) 5.583 2.007 ( 0.000 0.000 5.583) 5.583 2.171 ( -0.000 0.000 0.158) 0.158 2.371 ( -0.000 -0.000 -0.817) 0.817 2.371 ( 0.000 0.000 -0.817) 0.817 2.477 ( -0.000 0.000 6.138) 6.138 2.567 ( 0.000 -0.000 6.027) 6.027 2.567 ( 0.000 0.000 6.027) 6.027 2.581 ( 0.000 0.000 0.355) 0.355 2.625 ( 0.000 0.000 -1.094) 1.094 2.625 ( 0.000 0.000 -1.094) 1.094 2.852 ( 0.000 0.000 4.584) 4.584 2.852 ( 0.000 -0.000 4.584) 4.584 3.147 ( 0.000 -0.000 14.260) 14.260 3.178 ( 0.000 -0.000 -5.275) 5.275 3.259 ( 0.000 0.000 2.915) 2.915 3.259 ( 0.000 0.000 2.915) 2.915 3.351 ( 0.000 0.000 1.888) 1.888 3.431 ( -0.000 0.000 -9.189) 9.189 3.431 ( 0.000 0.000 -9.189) 9.189 3.489 ( -0.000 0.000 5.751) 5.751 3.771 ( 0.000 0.000 -1.703) 1.703 3.839 ( -0.000 -0.000 2.108) 2.108 3.839 ( -0.000 0.000 2.108) 2.108 3.929 ( 0.000 0.000 -5.529) 5.529 3.929 ( 0.000 -0.000 -5.529) 5.529 3.955 ( -0.000 0.000 6.977) 6.977 4.179 ( 0.000 0.000 -2.742) 2.742 4.360 ( 0.000 -0.000 3.405) 3.405 4.360 ( -0.000 0.000 3.405) 3.405 4.453 ( 0.000 0.000 3.129) 3.129 4.453 ( 0.000 0.000 3.129) 3.129 4.580 ( 0.000 0.000 -4.453) 4.453 4.632 ( 0.000 0.000 2.962) 2.962 4.659 ( 0.000 0.000 1.582) 1.582 4.695 ( 0.000 0.000 -3.957) 3.957 4.695 ( 0.000 0.000 -3.957) 3.957 4.764 ( 0.000 -0.000 -6.869) 6.869 4.764 ( 0.000 0.000 -6.869) 6.869 4.976 ( -0.000 0.000 1.278) 1.278 4.976 ( 0.000 0.000 1.278) 1.278 4.995 ( -0.000 0.000 -1.214) 1.214 5.002 ( 0.000 0.000 -0.688) 0.688 5.002 ( 0.000 0.000 -0.688) 0.688 5.202 ( 0.000 -0.000 2.632) 2.632 5.202 ( -0.000 -0.000 2.632) 2.632 5.382 ( 0.000 0.000 -15.018) 15.018 5.569 ( 0.000 0.000 -4.772) 4.772 5.569 ( -0.000 0.000 -4.772) 4.772 5.625 ( -0.000 0.000 -2.927) 2.927 5.767 ( 0.000 0.000 -1.361) 1.361 5.910 ( 0.000 0.000 6.618) 6.618 5.910 ( 0.000 0.000 6.618) 6.618 5.994 ( 0.000 0.000 -6.872) 6.872 6.154 ( 0.000 0.000 -2.155) 2.155 6.515 ( -0.000 0.000 -3.024) 3.024 6.515 ( -0.000 0.000 -3.024) 3.024 6.538 ( -0.000 0.000 -1.778) 1.778 6.952 ( -0.000 0.000 1.319) 1.319 6.952 ( 0.000 -0.000 1.319) 1.319 6.983 ( -0.000 0.000 2.646) 2.646 6.983 ( -0.000 -0.000 2.646) 2.646 7.007 ( 0.000 0.000 -0.114) 0.114 7.218 ( 0.000 -0.000 -6.035) 6.035 9.646 ( 0.000 0.000 7.683) 7.683 9.674 ( 0.000 -0.000 2.539) 2.539 9.674 ( -0.000 0.000 2.539) 2.539 9.905 ( 0.000 0.000 0.020) 0.020 9.905 ( 0.000 -0.000 0.020) 0.020 10.132 ( 0.000 0.000 1.996) 1.996 10.251 ( 0.000 0.000 0.998) 0.998 10.251 ( -0.000 0.000 0.998) 0.998 10.596 ( 0.000 0.000 -0.095) 0.095 10.661 ( -0.000 0.000 -2.719) 2.719 10.661 ( 0.000 0.000 -2.719) 2.719 11.033 ( -0.000 -0.000 -4.026) 4.026 11.033 ( 0.000 0.000 -4.026) 4.026 11.072 ( 0.000 0.000 -6.441) 6.441 11.085 ( 0.000 0.000 -0.571) 0.571 11.085 ( -0.000 0.000 -0.571) 0.571 11.294 ( 0.000 0.000 5.895) 5.895 11.294 ( -0.000 0.000 5.895) 5.895 11.640 ( -0.000 0.000 0.607) 0.607 11.896 ( 0.000 -0.000 -2.351) 2.351 12.094 ( -0.000 0.000 -7.716) 7.716 12.094 ( 0.000 0.000 -7.716) 7.716 12.519 ( 0.000 -0.000 6.222) 6.222 12.519 ( 0.000 -0.000 6.222) 6.222 12.810 ( 0.000 0.000 -0.417) 0.417 12.951 ( -0.000 0.000 -0.488) 0.488 13.027 ( -0.000 0.000 5.621) 5.621 13.157 ( 0.000 0.000 -2.715) 2.715 13.157 ( 0.000 0.000 -2.715) 2.715 13.320 ( 0.000 0.000 -0.089) 0.089 22.771 ( 0.000 -0.000 0.177) 0.177 22.771 ( 0.000 0.000 0.177) 0.177 22.796 ( -0.000 0.000 0.075) 0.075 22.808 ( -0.000 0.000 -1.505) 1.505 22.943 ( 0.000 0.000 -1.966) 1.966 22.943 ( 0.000 0.000 -1.966) 1.966 23.154 ( 0.000 -0.000 -0.493) 0.493 23.154 ( 0.000 0.000 -0.493) 0.493 23.190 ( 0.000 -0.000 -1.223) 1.223 23.190 ( 0.000 -0.000 -1.223) 1.223 23.483 ( -0.000 0.000 6.018) 6.018 23.483 ( 0.000 0.000 6.018) 6.018 23.539 ( 0.000 -0.000 3.865) 3.865 23.671 ( 0.000 0.000 2.093) 2.093 23.671 ( 0.000 0.000 2.093) 2.093 23.813 ( 0.000 0.000 2.271) 2.271 23.977 ( -0.000 0.000 2.881) 2.881 23.992 ( 0.000 -0.000 -0.546) 0.546 23.992 ( 0.000 0.000 -0.546) 0.546 24.052 ( 0.000 0.000 0.477) 0.477 24.052 ( 0.000 0.000 0.477) 0.477 24.057 ( 0.000 0.000 -2.258) 2.258 24.790 ( 0.000 0.000 -2.443) 2.443 24.981 ( 0.000 0.000 -5.994) 5.994 ======================= Grid point 44 (10/32) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 9.954 5.548 18.941) 22.105 0.737 ( 15.804 9.453 18.160) 25.863 1.388 ( 13.003 7.360 31.587) 34.943 1.425 ( 0.667 -0.270 26.468) 26.478 1.562 ( 3.474 3.263 12.627) 13.497 1.783 ( 5.400 2.371 7.424) 9.482 1.932 ( -2.623 -1.559 -1.013) 3.215 1.965 ( -4.723 -1.421 0.846) 5.005 2.045 ( 3.427 -1.180 2.353) 4.322 2.137 ( 4.097 6.240 7.563) 10.627 2.152 ( 2.721 -0.439 2.039) 3.428 2.314 ( -3.706 -0.665 -2.134) 4.328 2.357 ( -3.264 -4.120 -0.883) 5.330 2.462 ( -2.223 1.047 1.649) 2.959 2.537 ( 0.874 -0.566 0.478) 1.146 2.595 ( 7.856 2.335 1.081) 8.266 2.626 ( 1.027 3.385 0.617) 3.591 2.702 ( 3.590 2.435 5.547) 7.042 2.726 ( 4.804 2.765 4.936) 7.422 2.745 ( -4.190 -4.810 5.803) 8.624 2.839 ( -1.993 -0.002 4.338) 4.774 3.122 ( -4.918 -2.125 -4.533) 7.018 3.161 ( -1.901 -2.676 6.384) 7.178 3.245 ( -1.545 2.200 3.537) 4.443 3.264 ( 1.936 -2.861 0.995) 3.595 3.322 ( -1.924 2.354 0.898) 3.170 3.413 ( -3.811 0.209 -3.293) 5.041 3.479 ( 6.176 -3.717 -2.394) 7.595 3.584 ( 3.156 5.032 0.895) 6.006 3.746 ( 0.640 0.377 -4.713) 4.771 3.821 ( -5.238 -2.861 8.734) 10.579 3.867 ( 2.077 -0.264 4.153) 4.651 3.926 ( 2.587 4.263 2.182) 5.444 3.985 ( 5.453 0.138 -3.737) 6.612 4.010 ( 4.785 4.362 -5.477) 8.481 4.111 ( -2.584 -1.415 -3.098) 4.275 4.253 ( -6.188 -8.256 3.213) 10.807 4.342 ( -9.875 2.384 0.926) 10.201 4.437 ( -5.681 -5.886 0.356) 8.188 4.478 ( -5.155 -2.652 0.667) 5.836 4.512 ( 0.916 -1.808 -0.054) 2.027 4.554 ( -5.099 -1.343 -1.981) 5.633 4.606 ( 1.962 0.648 -3.750) 4.281 4.681 ( -2.605 4.801 -0.172) 5.465 4.719 ( 5.303 -5.749 -4.984) 9.274 4.812 ( 0.707 1.436 -3.896) 4.212 4.843 ( 0.461 0.726 -2.933) 3.057 4.942 ( -0.420 0.039 -0.721) 0.835 4.962 ( 2.032 0.481 -0.077) 2.090 5.046 ( 2.045 4.984 -0.476) 5.408 5.113 ( 2.146 4.685 3.127) 6.027 5.164 ( 10.761 -6.387 -4.576) 13.324 5.196 ( 2.823 6.864 -0.847) 7.470 5.299 ( 2.415 4.349 -10.304) 11.442 5.342 ( 1.814 -0.493 -11.679) 11.830 5.528 ( -3.099 -1.762 -4.360) 5.631 5.570 ( -0.371 -0.036 -5.525) 5.537 5.688 ( 4.239 2.400 -2.647) 5.544 5.778 ( 1.033 0.539 1.447) 1.858 5.895 ( -1.056 -0.500 5.966) 6.079 5.951 ( 3.627 1.914 4.012) 5.737 6.022 ( 3.079 1.773 -6.681) 7.567 6.167 ( 0.986 0.558 -2.980) 3.188 6.302 ( -9.063 -5.303 3.531) 11.078 6.522 ( 0.426 0.313 -3.503) 3.543 6.654 ( 1.562 0.918 -9.843) 10.009 6.924 ( -3.255 -1.294 1.406) 3.774 6.945 ( -0.407 -1.326 1.141) 1.796 6.965 ( 0.684 0.554 1.267) 1.543 6.992 ( 0.665 0.764 2.526) 2.721 7.051 ( 1.959 1.113 1.377) 2.640 7.164 ( -3.357 -1.949 -0.452) 3.908 9.628 ( -1.099 -0.832 6.476) 6.621 9.665 ( -1.149 0.361 2.511) 2.785 9.685 ( 0.758 -0.461 3.408) 3.522 9.915 ( 0.725 0.592 0.022) 0.936 9.987 ( 6.594 3.736 -0.097) 7.580 10.106 ( -2.023 -1.207 2.020) 3.103 10.202 ( -3.351 -2.376 1.452) 4.357 10.229 ( -1.790 -0.514 0.639) 1.969 10.633 ( 2.388 0.952 -0.654) 2.652 10.671 ( 0.900 0.888 -3.274) 3.510 10.697 ( 2.653 1.506 -4.297) 5.269 10.983 ( -6.993 -4.024 -5.740) 9.902 11.025 ( -0.442 -0.721 -2.917) 3.037 11.032 ( -0.093 0.453 -3.168) 3.202 11.080 ( -0.209 -0.364 0.359) 0.552 11.097 ( 0.778 0.640 0.719) 1.238 11.290 ( -0.498 -0.041 5.766) 5.788 11.312 ( 1.598 0.681 5.853) 6.105 11.607 ( -2.857 -1.618 0.369) 3.303 11.739 ( -14.423 -8.344 9.701) 19.281 11.917 ( -7.062 -4.074 5.655) 9.922 12.094 ( -0.216 -0.120 -7.468) 7.473 12.260 ( 3.141 1.811 2.153) 4.217 12.510 ( -0.508 -0.294 6.740) 6.766 12.911 ( -3.467 -2.045 -1.504) 4.297 12.984 ( 1.790 1.022 0.789) 2.207 13.153 ( 0.856 -0.963 -1.127) 1.712 13.173 ( 0.659 2.249 -2.766) 3.626 13.281 ( 9.775 5.103 -8.054) 13.656 13.338 ( 1.717 1.164 -0.842) 2.239 22.735 ( -1.994 -1.205 0.385) 2.361 22.751 ( -1.373 -0.201 -0.660) 1.536 22.778 ( -0.282 -1.054 0.092) 1.095 22.835 ( 1.096 0.951 -1.810) 2.320 22.955 ( 1.109 0.874 -3.183) 3.482 23.017 ( 2.601 1.321 -4.146) 5.070 23.150 ( 0.041 0.014 0.824) 0.825 23.164 ( 0.701 0.537 1.454) 1.701 23.211 ( 1.622 0.612 -0.909) 1.958 23.226 ( 2.867 1.859 -0.719) 3.492 23.475 ( -0.712 -1.129 5.893) 6.042 23.493 ( 0.365 0.825 5.479) 5.553 23.529 ( -0.743 -0.290 4.394) 4.466 23.614 ( -4.058 -2.417 2.830) 5.506 23.672 ( 0.049 0.050 2.466) 2.467 23.831 ( 0.972 0.559 1.664) 2.006 23.947 ( -3.860 -1.702 2.842) 5.086 23.958 ( -1.579 -1.919 2.349) 3.420 23.981 ( -1.772 -0.331 -0.674) 1.925 24.001 ( 0.202 -0.028 -0.183) 0.274 24.011 ( 0.688 0.317 0.393) 0.853 24.193 ( 7.562 4.387 -0.939) 8.793 24.801 ( -0.741 -0.453 -6.021) 6.083 24.956 ( -2.084 -1.186 -5.930) 6.397 ======================= Grid point 45 (11/32) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 14.678 8.095 6.501) 17.979 1.124 ( 17.020 11.375 11.134) 23.303 1.310 ( -1.408 -1.580 19.427) 19.542 1.578 ( 0.355 0.416 5.197) 5.226 1.707 ( -11.233 -1.033 5.120) 12.388 1.851 ( 4.011 -2.519 15.569) 16.273 1.872 ( 7.279 -7.376 3.346) 10.889 1.935 ( 1.827 4.090 8.327) 9.456 2.081 ( 0.064 2.238 3.364) 4.041 2.193 ( -2.365 7.102 -0.265) 7.490 2.267 ( 3.028 3.749 3.127) 5.745 2.282 ( 3.085 3.228 4.566) 6.387 2.300 ( 4.464 0.114 2.108) 4.938 2.469 ( -1.861 -1.116 3.356) 3.996 2.516 ( -2.881 1.456 3.099) 4.475 2.597 ( 4.883 -4.982 1.400) 7.115 2.672 ( -3.327 -7.284 1.003) 8.070 2.737 ( 0.808 0.414 2.967) 3.102 2.781 ( 3.779 1.410 1.583) 4.334 2.823 ( 6.471 7.367 2.604) 10.145 2.895 ( 2.271 4.008 7.249) 8.589 3.027 ( -1.556 0.193 2.376) 2.847 3.038 ( -4.567 -4.212 -0.509) 6.234 3.210 ( -6.479 0.573 4.238) 7.763 3.287 ( -1.003 -0.151 5.353) 5.449 3.333 ( -1.394 1.167 -0.665) 1.936 3.382 ( 6.714 0.354 2.561) 7.194 3.503 ( -0.129 -7.330 5.474) 9.149 3.630 ( -0.486 4.563 -3.513) 5.779 3.693 ( -4.348 -2.330 2.293) 5.440 3.831 ( 2.302 1.737 -2.111) 3.574 3.884 ( -0.089 -4.806 3.480) 5.934 3.962 ( -0.814 2.819 2.204) 3.670 4.035 ( -1.568 -1.173 3.479) 3.992 4.058 ( -4.414 -3.251 1.911) 5.805 4.097 ( 3.641 0.992 -2.893) 4.755 4.142 ( 1.645 2.666 -3.176) 4.461 4.195 ( -5.479 -0.590 -0.155) 5.513 4.277 ( -5.098 -5.505 -0.205) 7.506 4.401 ( -4.140 3.932 -3.359) 6.625 4.449 ( -3.716 -2.287 -0.180) 4.367 4.537 ( 0.953 0.764 1.682) 2.078 4.638 ( 1.592 -3.017 -0.630) 3.469 4.684 ( 0.366 0.812 -2.762) 2.902 4.759 ( 6.013 -4.783 -0.441) 7.696 4.825 ( 0.066 -2.263 -1.629) 2.789 4.834 ( -0.264 2.769 -2.170) 3.528 4.910 ( -2.250 1.448 -4.285) 5.052 5.019 ( -1.361 6.869 1.258) 7.114 5.111 ( 1.206 1.239 -1.420) 2.237 5.128 ( -3.008 -0.338 -1.697) 3.470 5.135 ( 2.046 -6.555 1.480) 7.024 5.231 ( -3.252 -0.841 -8.997) 9.604 5.379 ( 0.713 -0.768 -8.291) 8.357 5.461 ( 7.280 1.880 -4.912) 8.981 5.509 ( 0.243 4.282 -5.764) 7.185 5.565 ( 0.751 0.813 -4.754) 4.881 5.754 ( 1.548 1.677 0.249) 2.296 5.815 ( 2.849 -0.205 2.174) 3.589 5.879 ( -1.601 1.608 2.475) 3.358 6.027 ( 2.501 -1.848 0.978) 3.260 6.105 ( 2.784 1.126 -5.939) 6.655 6.164 ( -1.802 -0.501 -1.871) 2.646 6.209 ( 3.283 2.202 -4.798) 6.217 6.512 ( -2.200 -0.733 -4.799) 5.330 6.636 ( -2.017 -1.177 -9.396) 9.682 6.868 ( -2.276 -0.501 1.511) 2.778 6.907 ( -1.693 -2.541 1.471) 3.389 6.975 ( 0.257 0.118 1.676) 1.700 7.011 ( 0.287 1.162 2.874) 3.113 7.079 ( 0.623 0.372 1.568) 1.728 7.123 ( -0.242 -0.355 3.098) 3.127 9.610 ( -0.266 -0.534 4.973) 5.009 9.644 ( -1.644 0.366 2.818) 3.283 9.685 ( 0.336 -0.924 4.873) 4.971 9.932 ( 0.528 0.490 0.114) 0.730 10.045 ( -2.474 -0.680 1.121) 2.800 10.122 ( -0.268 -1.777 1.036) 2.074 10.181 ( 6.681 4.135 0.932) 7.913 10.200 ( -0.935 0.302 -0.320) 1.033 10.656 ( 0.609 -0.404 -2.672) 2.770 10.704 ( 1.252 0.347 -3.361) 3.604 10.750 ( 0.566 1.267 -5.546) 5.717 10.801 ( -7.707 -4.541 -4.592) 10.055 11.015 ( 0.273 -0.744 -1.251) 1.481 11.036 ( -0.526 0.458 -1.536) 1.687 11.084 ( 0.817 0.481 1.001) 1.379 11.129 ( 1.926 1.158 3.954) 4.548 11.279 ( -1.143 0.557 5.373) 5.521 11.349 ( 2.457 -0.195 5.372) 5.911 11.519 ( -5.720 -1.448 2.353) 6.353 11.582 ( 0.254 -1.223 4.525) 4.694 11.785 ( -6.307 -3.560 0.836) 7.291 12.087 ( -0.301 -0.174 -7.672) 7.680 12.387 ( 6.621 3.825 -2.805) 8.144 12.505 ( 0.048 0.028 7.359) 7.359 12.814 ( -4.916 -2.910 -2.853) 6.386 13.000 ( -0.064 -0.151 2.389) 2.395 13.168 ( 1.610 -0.227 0.158) 1.634 13.206 ( 0.587 2.088 -2.682) 3.449 13.356 ( 1.619 0.124 -1.409) 2.150 13.404 ( 1.796 1.402 -3.987) 4.592 22.700 ( -1.126 -0.639 0.644) 1.446 22.730 ( -1.110 0.032 -0.888) 1.422 22.766 ( 0.090 -1.127 -0.030) 1.131 22.850 ( 0.098 0.413 -2.398) 2.435 22.989 ( 1.252 1.366 -4.987) 5.320 23.038 ( 0.275 -0.242 -4.468) 4.483 23.163 ( 0.678 0.410 2.608) 2.726 23.183 ( 1.568 1.231 3.931) 4.408 23.240 ( 0.749 0.898 0.263) 1.199 23.295 ( 3.073 0.912 0.719) 3.285 23.424 ( -2.913 -3.041 6.062) 7.381 23.483 ( -1.397 -1.294 5.400) 5.726 23.521 ( -2.751 2.256 3.645) 5.094 23.552 ( 1.026 -1.530 4.136) 4.528 23.671 ( -0.218 -0.028 3.241) 3.249 23.835 ( -0.525 -0.316 1.935) 2.030 23.900 ( -0.488 -0.249 0.322) 0.635 23.932 ( -0.822 -0.669 0.796) 1.325 23.972 ( 0.280 0.289 -0.709) 0.816 24.008 ( 0.323 0.240 -0.320) 0.514 24.023 ( 0.372 0.157 0.250) 0.475 24.373 ( 8.594 5.057 -2.182) 10.208 24.737 ( -4.934 -3.025 -5.032) 7.669 24.908 ( -1.902 -0.993 -6.359) 6.711 ======================= Grid point 46 (12/32) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 0.000 0.000 7.906) 7.906 1.316 ( 0.000 0.000 4.337) 4.337 1.384 ( -0.000 0.000 8.452) 8.452 1.526 ( 0.000 -0.000 9.605) 9.605 1.594 ( -0.000 0.000 7.475) 7.475 1.719 ( 0.000 0.000 10.152) 10.152 1.891 ( 0.000 0.000 3.235) 3.235 2.047 ( 0.000 0.000 2.897) 2.897 2.091 ( 0.000 0.000 -1.489) 1.489 2.200 ( 0.000 0.000 -2.793) 2.793 2.273 ( 0.000 0.000 3.790) 3.790 2.337 ( 0.000 0.000 -3.796) 3.796 2.396 ( 0.000 -0.000 7.140) 7.140 2.471 ( 0.000 -0.000 19.097) 19.097 2.553 ( 0.000 -0.000 4.942) 4.942 2.579 ( 0.000 0.000 -0.929) 0.929 2.665 ( 0.000 0.000 4.934) 4.934 2.686 ( -0.000 -0.000 3.722) 3.722 2.782 ( 0.000 0.000 -1.498) 1.498 2.904 ( 0.000 0.000 8.238) 8.238 2.952 ( 0.000 0.000 -3.596) 3.596 3.001 ( 0.000 0.000 2.377) 2.377 3.083 ( 0.000 0.000 2.822) 2.822 3.136 ( -0.000 0.000 7.443) 7.443 3.220 ( 0.000 0.000 9.544) 9.544 3.363 ( 0.000 -0.000 -1.027) 1.027 3.383 ( 0.000 0.000 7.221) 7.221 3.512 ( 0.000 0.000 -4.698) 4.698 3.625 ( 0.000 0.000 6.010) 6.010 3.701 ( 0.000 0.000 -1.795) 1.795 3.717 ( -0.000 -0.000 -0.017) 0.017 3.920 ( 0.000 0.000 -0.875) 0.875 3.952 ( 0.000 0.000 6.952) 6.952 4.009 ( 0.000 0.000 3.756) 3.756 4.035 ( -0.000 0.000 0.837) 0.837 4.080 ( 0.000 0.000 2.182) 2.182 4.179 ( 0.000 0.000 -1.164) 1.164 4.183 ( 0.000 0.000 -1.460) 1.460 4.212 ( 0.000 0.000 -3.609) 3.609 4.377 ( 0.000 0.000 -3.846) 3.846 4.418 ( 0.000 0.000 2.251) 2.251 4.558 ( 0.000 0.000 -5.252) 5.252 4.623 ( 0.000 0.000 1.820) 1.820 4.710 ( 0.000 0.000 -3.447) 3.447 4.763 ( 0.000 0.000 -0.411) 0.411 4.815 ( 0.000 -0.000 -5.423) 5.423 4.867 ( -0.000 0.000 2.792) 2.792 4.911 ( 0.000 -0.000 -4.132) 4.132 5.051 ( 0.000 0.000 -2.835) 2.835 5.053 ( -0.000 -0.000 2.749) 2.749 5.110 ( -0.000 0.000 -1.932) 1.932 5.127 ( 0.000 -0.000 -1.521) 1.521 5.213 ( 0.000 0.000 -5.195) 5.195 5.359 ( 0.000 0.000 -5.684) 5.684 5.519 ( -0.000 0.000 -4.682) 4.682 5.525 ( 0.000 -0.000 -6.650) 6.650 5.617 ( -0.000 0.000 -0.771) 0.771 5.788 ( -0.000 -0.000 3.678) 3.678 5.840 ( 0.000 0.000 3.434) 3.434 5.861 ( 0.000 0.000 -3.481) 3.481 6.000 ( 0.000 0.000 -5.250) 5.250 6.124 ( 0.000 0.000 -5.557) 5.557 6.202 ( 0.000 0.000 -2.690) 2.690 6.267 ( 0.000 0.000 -5.670) 5.670 6.464 ( 0.000 0.000 -4.576) 4.576 6.609 ( 0.000 0.000 -8.430) 8.430 6.846 ( 0.000 0.000 2.045) 2.045 6.875 ( 0.000 0.000 1.591) 1.591 6.978 ( 0.000 0.000 1.826) 1.826 7.020 ( 0.000 0.000 3.245) 3.245 7.085 ( 0.000 0.000 1.592) 1.592 7.124 ( 0.000 0.000 3.392) 3.392 9.607 ( 0.000 0.000 4.132) 4.132 9.629 ( 0.000 0.000 3.377) 3.377 9.683 ( 0.000 -0.000 4.966) 4.966 9.939 ( 0.000 0.000 0.110) 0.110 10.017 ( 0.000 0.000 1.487) 1.487 10.103 ( 0.000 0.000 2.183) 2.183 10.188 ( 0.000 0.000 -0.954) 0.954 10.306 ( 0.000 0.000 -0.920) 0.920 10.651 ( -0.000 -0.000 -3.200) 3.200 10.662 ( 0.000 0.000 -2.670) 2.670 10.719 ( 0.000 0.000 -3.665) 3.665 10.786 ( 0.000 0.000 -6.846) 6.846 11.019 ( 0.000 -0.000 -0.985) 0.985 11.027 ( -0.000 0.000 -0.639) 0.639 11.098 ( 0.000 0.000 1.965) 1.965 11.159 ( 0.000 0.000 6.100) 6.100 11.268 ( 0.000 0.000 4.714) 4.714 11.383 ( 0.000 0.000 4.034) 4.034 11.445 ( -0.000 0.000 1.388) 1.388 11.633 ( 0.000 0.000 5.658) 5.658 11.666 ( 0.000 0.000 -3.134) 3.134 12.084 ( 0.000 0.000 -7.864) 7.864 12.483 ( 0.000 0.000 -3.664) 3.664 12.505 ( 0.000 0.000 7.394) 7.394 12.740 ( 0.000 0.000 -3.187) 3.187 12.995 ( 0.000 0.000 3.080) 3.080 13.184 ( 0.000 -0.000 0.242) 0.242 13.222 ( -0.000 0.000 -2.608) 2.608 13.371 ( 0.000 0.000 -1.316) 1.316 13.421 ( 0.000 0.000 -2.930) 2.930 22.688 ( 0.000 0.000 0.698) 0.698 22.720 ( 0.000 0.000 -0.616) 0.616 22.761 ( 0.000 0.000 -0.206) 0.206 22.852 ( 0.000 -0.000 -2.692) 2.692 23.007 ( 0.000 0.000 -5.099) 5.099 23.037 ( 0.000 0.000 -5.007) 5.007 23.168 ( 0.000 -0.000 3.085) 3.085 23.231 ( 0.000 0.000 2.820) 2.820 23.247 ( 0.000 0.000 3.220) 3.220 23.308 ( 0.000 0.000 2.097) 2.097 23.384 ( 0.000 0.000 3.748) 3.748 23.454 ( 0.000 0.000 6.707) 6.707 23.506 ( 0.000 0.000 3.301) 3.301 23.565 ( 0.000 0.000 3.807) 3.807 23.667 ( 0.000 0.000 3.967) 3.967 23.826 ( 0.000 0.000 1.472) 1.472 23.899 ( 0.000 0.000 -0.165) 0.165 23.921 ( 0.000 0.000 0.452) 0.452 23.978 ( 0.000 0.000 -0.727) 0.727 24.012 ( 0.000 0.000 -0.281) 0.281 24.026 ( 0.000 0.000 0.033) 0.033 24.520 ( 0.000 0.000 -4.768) 4.768 24.630 ( 0.000 0.000 -2.277) 2.277 24.887 ( 0.000 0.000 -6.749) 6.749 ======================= Grid point 51 (13/32) ======================= q-point: ( 0.17 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 8.193 14.922 9.084) 19.296 1.011 ( 11.288 17.322 11.562) 23.689 1.340 ( -2.369 -1.871 21.007) 21.223 1.572 ( 3.373 1.306 7.367) 8.207 1.726 ( 4.691 10.845 17.957) 21.496 1.825 ( 1.062 -3.801 0.192) 3.951 1.894 ( -2.047 7.625 13.943) 16.023 1.951 ( -8.394 -0.934 3.800) 9.262 2.018 ( 5.279 -1.822 1.188) 5.709 2.147 ( 4.327 0.485 6.134) 7.522 2.243 ( 1.316 -5.402 2.447) 6.074 2.283 ( 2.973 4.585 3.023) 6.245 2.304 ( -1.662 0.986 1.375) 2.372 2.455 ( -1.481 -2.768 -0.024) 3.139 2.555 ( 0.360 -6.232 1.125) 6.343 2.600 ( -2.639 7.138 -0.720) 7.644 2.694 ( -2.088 4.947 4.607) 7.075 2.711 ( 3.916 4.291 4.237) 7.190 2.758 ( -0.680 0.803 0.859) 1.358 2.839 ( 3.968 2.817 5.482) 7.330 2.844 ( 4.972 5.745 5.402) 9.322 3.000 ( -2.889 -6.791 -1.973) 7.640 3.136 ( -3.910 -7.228 2.042) 8.468 3.177 ( -1.581 -2.224 0.072) 2.729 3.283 ( 3.613 -0.108 5.563) 6.634 3.355 ( -0.641 1.518 6.514) 6.719 3.381 ( 3.205 -0.538 -0.149) 3.253 3.481 ( -8.671 3.105 -2.678) 9.592 3.628 ( 3.164 -2.279 2.909) 4.865 3.760 ( -2.962 0.211 7.731) 8.281 3.797 ( 5.324 0.661 -6.231) 8.222 3.886 ( -2.625 1.935 2.353) 4.022 3.977 ( 4.158 -0.882 -1.088) 4.387 4.018 ( -1.701 3.451 0.282) 3.858 4.085 ( -0.324 0.108 -1.397) 1.438 4.088 ( 0.242 0.397 -2.695) 2.735 4.125 ( -1.825 -0.784 -0.044) 1.986 4.272 ( -8.448 -6.985 1.006) 11.008 4.314 ( 6.623 -10.500 2.558) 12.675 4.418 ( -2.974 -2.083 0.143) 3.634 4.471 ( 0.097 -7.247 -0.273) 7.253 4.492 ( -4.501 1.083 -2.883) 5.453 4.613 ( 1.368 -0.315 -0.611) 1.531 4.649 ( -1.044 1.836 -2.366) 3.171 4.724 ( -6.520 -0.116 -0.334) 6.530 4.839 ( -1.876 0.408 -0.057) 1.920 4.851 ( 3.137 0.332 -2.611) 4.095 4.933 ( -0.330 -0.365 -2.052) 2.110 4.993 ( 3.525 -4.053 -0.383) 5.385 5.077 ( 1.254 3.692 -0.400) 3.919 5.118 ( 0.293 0.701 -0.519) 0.920 5.239 ( -0.585 -0.931 -7.834) 7.910 5.263 ( -0.083 5.073 -4.738) 6.942 5.377 ( 4.187 5.477 -5.903) 9.076 5.410 ( 1.958 6.110 -11.119) 12.837 5.484 ( 1.474 -2.334 -1.943) 3.375 5.558 ( -0.334 -0.929 -6.107) 6.187 5.727 ( 0.787 0.912 -0.626) 1.357 5.809 ( 0.452 2.800 1.734) 3.324 5.864 ( 0.100 -2.087 5.689) 6.061 6.021 ( 1.303 4.705 -0.507) 4.909 6.116 ( 3.198 6.515 -5.317) 8.997 6.164 ( -2.413 -3.068 -1.197) 4.083 6.189 ( -0.231 -2.105 -2.598) 3.352 6.522 ( -0.214 -0.960 -4.572) 4.677 6.651 ( -0.798 -1.448 -9.892) 10.029 6.878 ( -0.874 -2.807 1.210) 3.180 6.917 ( -2.604 -1.990 1.521) 3.613 6.974 ( 0.084 0.255 1.379) 1.405 7.010 ( 1.490 0.983 2.767) 3.293 7.080 ( 0.884 1.416 1.785) 2.444 7.123 ( -1.045 -1.453 2.481) 3.059 9.609 ( -0.771 -0.878 4.509) 4.658 9.658 ( 1.067 -1.339 3.617) 4.002 9.682 ( -1.589 0.302 4.695) 4.965 9.925 ( 0.441 0.357 -0.524) 0.773 10.069 ( 0.386 -1.881 1.760) 2.604 10.111 ( 1.617 7.061 -0.889) 7.298 10.165 ( -0.666 -0.165 1.691) 1.825 10.185 ( -0.121 -3.214 1.459) 3.532 10.663 ( -1.104 0.240 -3.559) 3.734 10.685 ( 1.898 2.482 -2.937) 4.289 10.747 ( 1.865 2.289 -5.206) 5.984 10.850 ( -5.279 -9.088 -4.790) 11.550 11.022 ( -0.829 0.488 -1.284) 1.604 11.040 ( 1.478 0.349 -2.122) 2.609 11.080 ( -0.186 0.508 0.718) 0.899 11.112 ( 0.956 1.182 3.223) 3.564 11.279 ( 0.261 -1.110 5.469) 5.587 11.343 ( 0.217 2.229 5.796) 6.214 11.549 ( -1.145 -4.850 2.120) 5.416 11.586 ( -3.619 -3.840 6.692) 8.522 11.820 ( -3.524 -6.172 1.439) 7.252 12.088 ( -0.263 -0.459 -7.601) 7.619 12.350 ( 4.038 6.994 -2.267) 8.388 12.506 ( 0.025 0.043 7.292) 7.292 12.841 ( -3.051 -5.156 -2.670) 6.559 13.005 ( 0.466 0.988 1.831) 2.132 13.136 ( -1.015 -1.039 0.172) 1.463 13.219 ( 2.678 2.881 -2.484) 4.652 13.359 ( -0.126 2.345 -1.249) 2.660 13.380 ( 2.405 2.393 -5.063) 6.095 22.706 ( -1.363 -2.437 0.051) 2.793 22.726 ( 0.055 -0.841 -0.084) 0.847 22.755 ( -1.253 -0.699 -0.144) 1.442 22.898 ( 2.100 3.826 -2.700) 5.132 22.955 ( 0.672 -0.180 -4.646) 4.697 23.043 ( 0.283 1.015 -4.027) 4.163 23.155 ( 0.193 0.463 2.253) 2.308 23.165 ( 0.311 -0.092 2.795) 2.814 23.256 ( 1.970 1.101 0.482) 2.308 23.263 ( 0.621 3.882 0.442) 3.956 23.458 ( -3.708 -0.858 5.761) 6.905 23.480 ( 0.419 -2.325 4.722) 5.280 23.513 ( 0.771 -2.449 4.942) 5.570 23.567 ( -1.228 -0.564 3.893) 4.121 23.670 ( -0.135 -0.381 2.932) 2.960 23.837 ( -0.180 -0.296 1.951) 1.982 23.905 ( -0.633 -1.219 1.047) 1.727 23.934 ( -0.870 -1.080 0.768) 1.585 23.976 ( 0.331 0.258 -0.497) 0.651 24.003 ( 0.167 0.277 -0.359) 0.483 24.022 ( 0.256 0.527 0.301) 0.659 24.323 ( 5.031 8.590 -1.727) 10.104 24.775 ( -1.596 -2.492 -6.146) 6.821 24.907 ( -2.048 -3.738 -5.586) 7.026 ======================= Grid point 52 (14/32) ======================= q-point: ( 0.33 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 7.309 10.443 5.364) 13.829 1.298 ( 0.644 4.968 9.147) 10.429 1.388 ( 12.009 6.174 8.364) 15.883 1.549 ( -9.820 1.368 4.787) 11.010 1.732 ( -4.031 -1.433 6.527) 7.804 1.763 ( -4.334 0.804 3.108) 5.394 1.812 ( 0.188 1.619 5.057) 5.313 1.970 ( 1.752 -2.229 10.639) 11.010 2.086 ( 4.054 -2.713 1.997) 5.270 2.206 ( 2.409 -7.279 1.733) 7.861 2.244 ( -3.989 -4.670 0.519) 6.163 2.296 ( 5.475 -1.697 4.569) 7.330 2.348 ( 0.989 -2.442 0.671) 2.719 2.458 ( 2.494 7.927 12.120) 14.695 2.574 ( 6.653 1.062 4.961) 8.367 2.626 ( -7.713 4.459 0.226) 8.912 2.686 ( -0.395 2.353 2.843) 3.711 2.695 ( -2.051 8.117 3.709) 9.157 2.817 ( 0.842 2.574 3.055) 4.082 2.903 ( -0.860 -2.124 2.895) 3.692 2.957 ( 1.066 -2.152 -0.158) 2.407 2.975 ( 3.671 1.806 2.982) 5.062 3.048 ( 2.623 -0.724 3.257) 4.244 3.138 ( -1.461 -1.394 5.937) 6.271 3.295 ( -9.337 -1.283 4.342) 10.377 3.343 ( 4.831 -1.758 -2.088) 5.549 3.373 ( 1.121 -1.429 9.136) 9.315 3.448 ( 0.538 -0.138 3.968) 4.007 3.644 ( 1.285 0.204 0.719) 1.486 3.727 ( -1.814 5.672 1.687) 6.190 3.793 ( -6.818 -0.712 0.294) 6.861 3.870 ( 3.327 0.119 -2.296) 4.044 4.003 ( -1.378 1.295 2.656) 3.261 4.038 ( -0.988 0.451 -0.923) 1.426 4.063 ( 1.883 0.085 2.988) 3.533 4.089 ( -6.000 -0.811 1.048) 6.145 4.122 ( 4.103 -2.944 -0.753) 5.106 4.190 ( 1.414 1.054 -2.916) 3.408 4.228 ( -6.620 -1.829 1.035) 6.945 4.347 ( -0.355 -5.804 1.614) 6.034 4.466 ( -1.493 1.985 -3.682) 4.441 4.469 ( 8.580 -9.605 1.789) 13.003 4.583 ( -3.709 0.543 -1.774) 4.147 4.670 ( 5.101 -1.401 -2.191) 5.726 4.710 ( 1.518 0.405 -2.339) 2.818 4.795 ( -1.830 -2.071 -1.531) 3.159 4.842 ( -0.730 -0.861 -0.214) 1.149 4.942 ( 0.726 0.496 -2.640) 2.783 5.006 ( 0.680 -2.179 1.995) 3.031 5.122 ( 0.636 1.785 -1.264) 2.278 5.127 ( -3.103 1.488 -0.635) 3.499 5.184 ( -1.136 -0.620 -6.559) 6.685 5.290 ( -2.637 7.503 -6.567) 10.314 5.395 ( -3.243 3.063 -3.909) 5.931 5.462 ( 1.814 -0.807 -8.224) 8.460 5.544 ( 0.224 -0.074 -4.935) 4.941 5.617 ( 4.423 3.842 -0.750) 5.907 5.749 ( 2.646 -2.181 0.065) 3.430 5.810 ( 0.146 -0.528 3.573) 3.615 5.899 ( 3.549 0.573 -0.342) 3.611 5.966 ( -6.292 -3.585 -2.087) 7.536 6.131 ( 3.584 0.216 -4.266) 5.576 6.171 ( -1.613 0.763 -4.748) 5.072 6.289 ( 3.807 6.613 -4.490) 8.853 6.479 ( -2.592 -3.125 -5.464) 6.807 6.620 ( -1.102 -0.282 -8.834) 8.907 6.854 ( 0.331 -1.201 1.414) 1.885 6.855 ( -1.509 -1.941 1.947) 3.136 6.977 ( 0.087 0.071 1.695) 1.699 7.035 ( -0.081 1.239 3.777) 3.975 7.094 ( -0.549 0.904 1.804) 2.091 7.113 ( 0.768 -0.589 2.838) 2.998 9.596 ( 0.125 -0.658 2.561) 2.647 9.651 ( -1.436 0.080 5.273) 5.465 9.669 ( 0.816 -0.508 4.943) 5.035 9.928 ( 0.276 -0.755 -1.433) 1.643 10.050 ( -1.759 1.018 3.191) 3.783 10.098 ( -0.522 -0.563 0.909) 1.190 10.158 ( 0.848 -3.632 0.437) 3.755 10.305 ( 4.788 8.179 -0.601) 9.497 10.642 ( -1.933 -4.958 -4.099) 6.717 10.661 ( -2.588 -4.104 -3.020) 5.715 10.732 ( -0.129 2.385 -4.120) 4.762 10.793 ( 0.434 0.781 -6.801) 6.859 11.023 ( -0.185 1.474 0.359) 1.529 11.054 ( -0.955 1.505 -1.016) 2.051 11.087 ( 0.704 -0.724 1.696) 1.974 11.153 ( 1.590 2.110 5.451) 6.058 11.273 ( -0.235 -1.640 4.020) 4.348 11.341 ( 0.362 -0.957 5.755) 5.846 11.510 ( -4.219 1.220 1.474) 4.632 11.564 ( 5.325 -0.250 2.494) 5.886 11.694 ( -4.322 -5.869 0.073) 7.289 12.081 ( -0.019 -0.419 -7.898) 7.909 12.485 ( 3.254 5.947 -2.836) 7.349 12.511 ( 0.009 0.833 6.667) 6.719 12.733 ( -2.667 -5.467 -3.555) 7.045 13.013 ( -0.827 1.648 2.724) 3.289 13.121 ( 1.640 -3.403 1.158) 3.951 13.277 ( -0.184 3.758 -3.449) 5.104 13.374 ( -0.015 1.379 -1.124) 1.779 13.411 ( 0.803 -0.594 -2.795) 2.968 22.672 ( 0.007 -2.002 0.077) 2.003 22.724 ( -0.088 -0.343 -0.305) 0.467 22.736 ( 0.163 -0.824 0.266) 0.881 22.924 ( -2.633 4.683 -4.026) 6.713 22.993 ( 1.834 0.496 -5.044) 5.390 23.050 ( -0.356 0.905 -4.577) 4.679 23.158 ( 0.248 -0.494 3.126) 3.175 23.192 ( 3.202 -0.040 2.937) 4.345 23.260 ( -1.585 -2.549 2.969) 4.222 23.312 ( 0.907 3.712 2.109) 4.365 23.395 ( -1.570 -0.292 4.675) 4.940 23.445 ( -0.567 -2.689 5.516) 6.163 23.500 ( -0.099 -1.807 3.533) 3.970 23.577 ( 0.250 2.240 4.587) 5.111 23.659 ( -0.035 -1.426 3.948) 4.198 23.825 ( -0.252 -0.555 1.476) 1.597 23.900 ( 0.040 0.158 -0.099) 0.191 23.916 ( -0.175 -0.779 0.328) 0.863 23.986 ( -0.061 1.004 -0.560) 1.152 24.009 ( 0.318 -0.113 -0.148) 0.369 24.028 ( 0.003 0.238 -0.195) 0.308 24.493 ( 5.512 6.713 -3.905) 9.524 24.694 ( -5.881 -0.917 -4.155) 7.258 24.848 ( 0.858 -5.246 -5.723) 7.811 ======================= Grid point 53 (15/32) ======================= q-point: (-0.50 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( -12.738 -1.198 4.615) 13.601 1.311 ( -7.830 -1.881 5.786) 9.916 1.337 ( -5.918 1.049 13.116) 14.428 1.569 ( 0.109 -0.235 6.478) 6.483 1.676 ( -0.098 11.922 2.107) 12.107 1.831 ( 6.369 -1.161 3.941) 7.579 1.900 ( 4.648 2.060 9.806) 11.045 1.980 ( 3.167 -2.676 9.794) 10.635 2.012 ( -3.179 -7.083 1.204) 7.856 2.163 ( -2.778 0.694 -6.603) 7.197 2.237 ( 6.395 -4.381 1.455) 7.887 2.287 ( 0.828 -1.633 6.177) 6.443 2.340 ( -4.899 -2.408 9.600) 11.043 2.482 ( -1.120 0.060 6.813) 6.905 2.512 ( -6.884 0.426 5.525) 8.837 2.681 ( 2.533 4.092 1.078) 4.932 2.739 ( 2.015 2.798 7.448) 8.207 2.768 ( -5.629 1.472 3.789) 6.943 2.798 ( -1.143 2.369 -3.753) 4.583 2.844 ( -0.075 -0.492 1.808) 1.875 2.909 ( -5.500 -2.230 0.395) 5.948 3.019 ( 0.976 0.455 1.176) 1.595 3.029 ( -0.704 -7.473 7.002) 10.265 3.139 ( -0.925 4.271 0.345) 4.384 3.246 ( 3.732 2.288 9.367) 10.339 3.323 ( -1.201 -0.972 6.926) 7.096 3.428 ( 7.530 -0.498 6.112) 9.711 3.482 ( -0.707 -3.331 -1.230) 3.620 3.612 ( -2.322 0.741 -1.814) 3.038 3.728 ( -2.735 6.270 0.889) 6.898 3.829 ( 3.643 -1.757 2.183) 4.596 3.905 ( -1.911 -0.958 -2.238) 3.095 3.962 ( -0.225 5.328 0.273) 5.340 4.025 ( 0.525 0.630 1.985) 2.148 4.047 ( -0.733 2.055 1.925) 2.909 4.077 ( 1.891 -3.289 1.887) 4.237 4.151 ( 2.605 3.206 2.166) 4.664 4.177 ( -1.720 -0.445 -1.389) 2.255 4.223 ( 2.258 -1.829 -0.088) 2.907 4.331 ( 3.234 -0.015 -0.088) 3.235 4.426 ( -0.646 -2.067 -1.636) 2.714 4.512 ( 3.325 -5.867 -5.486) 8.694 4.585 ( 2.792 -0.201 0.995) 2.971 4.700 ( -1.853 -1.179 -2.530) 3.350 4.739 ( 1.239 -5.117 -1.979) 5.624 4.772 ( 6.255 -0.559 -0.684) 6.317 4.859 ( -0.692 2.362 -1.021) 2.665 4.938 ( -0.196 -2.237 1.958) 2.980 4.974 ( -2.047 1.544 -1.673) 3.062 5.101 ( -0.818 3.000 -1.851) 3.619 5.127 ( -1.430 0.694 -0.586) 1.694 5.197 ( 1.784 -0.270 -5.457) 5.747 5.308 ( -3.824 6.654 -6.440) 10.019 5.410 ( -0.302 5.346 -6.186) 8.181 5.461 ( 0.541 -3.116 -6.247) 7.002 5.545 ( -0.421 0.407 -4.578) 4.616 5.578 ( -7.492 -2.977 -1.984) 8.302 5.750 ( -0.456 -2.566 1.279) 2.903 5.816 ( 2.282 -1.203 3.610) 4.437 5.870 ( -2.629 0.242 -0.237) 2.650 6.018 ( 7.794 1.198 -3.105) 8.475 6.118 ( -2.859 -4.092 -2.905) 5.776 6.171 ( -0.251 2.386 -5.346) 5.859 6.295 ( -8.039 -0.256 -5.348) 9.659 6.468 ( 3.918 1.112 -4.957) 6.415 6.622 ( 0.821 0.748 -8.790) 8.860 6.841 ( 0.976 -0.085 1.567) 1.848 6.873 ( 2.742 -0.612 1.752) 3.311 6.977 ( -0.081 -0.046 1.745) 1.747 7.029 ( -1.606 0.898 3.777) 4.201 7.093 ( -0.566 0.750 1.724) 1.963 7.116 ( 0.321 -0.835 2.903) 3.038 9.598 ( 0.684 -0.543 2.608) 2.750 9.641 ( -0.315 1.013 4.587) 4.708 9.679 ( 0.938 -0.621 5.699) 5.809 9.927 ( 0.429 -0.610 -1.517) 1.690 10.042 ( -0.472 1.855 2.461) 3.118 10.116 ( 1.744 1.379 1.691) 2.793 10.146 ( 1.997 -3.470 0.406) 4.024 10.305 ( -9.485 -0.085 -0.549) 9.501 10.639 ( 5.596 -0.560 -4.302) 7.080 10.667 ( 5.202 -0.267 -3.050) 6.036 10.736 ( -2.268 1.414 -3.807) 4.652 10.787 ( -1.124 0.063 -7.048) 7.138 11.033 ( -0.399 0.695 0.347) 0.873 11.048 ( -1.523 1.591 -1.194) 2.505 11.084 ( 0.237 -0.781 1.848) 2.021 11.156 ( -2.711 -0.358 5.438) 6.087 11.258 ( 0.882 -0.274 5.119) 5.201 11.365 ( 2.057 -1.777 4.813) 5.528 11.480 ( -0.930 3.426 1.652) 3.916 11.588 ( -1.659 -3.511 2.438) 4.585 11.689 ( 7.674 1.111 -0.072) 7.755 12.081 ( 0.374 -0.194 -7.903) 7.914 12.485 ( -6.775 0.160 -2.808) 7.336 12.511 ( -0.727 0.406 6.620) 6.672 12.734 ( 6.109 -0.440 -3.522) 7.065 13.014 ( -0.934 1.540 2.708) 3.252 13.121 ( 2.281 -3.244 0.981) 4.085 13.271 ( -3.677 2.222 -2.902) 5.184 13.384 ( -0.737 1.074 -1.573) 2.042 13.405 ( -0.074 -1.420 -2.725) 3.074 22.672 ( 1.707 -1.009 0.069) 1.984 22.719 ( -0.014 0.052 -0.056) 0.078 22.742 ( 1.165 -0.780 0.074) 1.404 22.926 ( -2.721 5.032 -4.241) 7.121 22.987 ( -1.779 -1.578 -5.226) 5.742 23.052 ( -0.426 0.687 -4.106) 4.185 23.158 ( 0.277 -0.379 3.157) 3.192 23.189 ( -1.671 -2.939 3.741) 5.042 23.248 ( 1.502 1.066 1.928) 2.666 23.339 ( -3.144 -0.565 1.405) 3.490 23.391 ( 3.497 1.877 5.691) 6.938 23.451 ( 2.720 -1.296 4.563) 5.467 23.484 ( -0.244 -0.149 4.242) 4.251 23.580 ( -1.546 0.717 4.661) 4.963 23.658 ( 1.192 -0.660 3.870) 4.103 23.826 ( 0.618 -0.066 1.486) 1.611 23.900 ( -0.167 0.043 -0.101) 0.200 23.917 ( 0.845 -0.263 0.360) 0.956 23.986 ( -0.883 0.567 -0.556) 1.188 24.008 ( -0.092 -0.313 -0.246) 0.409 24.028 ( -0.181 0.100 -0.116) 0.237 24.491 ( -8.574 -1.327 -3.852) 9.493 24.697 ( 3.792 4.595 -4.271) 7.330 24.847 ( 4.046 -3.411 -5.663) 7.751 ======================= Grid point 58 (16/32) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 0.000 -0.000 12.580) 12.580 1.355 ( -1.682 -3.364 -1.802) 4.171 1.355 ( 1.682 3.364 -1.802) 4.171 1.652 ( 0.000 -0.000 3.010) 3.010 1.770 ( -2.001 -4.002 10.105) 11.051 1.770 ( 2.001 4.002 10.105) 11.051 1.832 ( 0.000 -0.000 1.070) 1.070 1.969 ( -1.565 -3.130 9.239) 9.880 1.969 ( 1.565 3.130 9.239) 9.880 2.047 ( -0.000 0.000 0.988) 0.988 2.274 ( -2.179 -4.358 -4.554) 6.670 2.274 ( 2.179 4.358 -4.554) 6.670 2.297 ( -0.000 -0.000 8.220) 8.220 2.493 ( -0.000 -0.000 8.980) 8.980 2.639 ( -1.745 -3.490 9.939) 10.677 2.639 ( 1.745 3.490 9.939) 10.677 2.758 ( 0.000 -0.000 4.055) 4.055 2.825 ( -1.177 -2.355 -1.862) 3.225 2.825 ( 1.177 2.355 -1.862) 3.225 2.880 ( -0.000 -0.000 -8.840) 8.840 2.959 ( -0.000 0.000 12.093) 12.093 2.968 ( -1.516 -3.033 3.430) 4.823 2.968 ( 1.516 3.033 3.430) 4.823 3.225 ( -1.570 -3.140 5.301) 6.359 3.225 ( 1.570 3.140 5.301) 6.359 3.320 ( -0.000 -0.000 4.748) 4.748 3.388 ( -1.445 -2.890 4.984) 5.940 3.388 ( 1.445 2.890 4.984) 5.940 3.713 ( -2.365 -4.730 0.287) 5.296 3.713 ( 2.365 4.730 0.287) 5.296 3.894 ( -3.532 -7.065 0.286) 7.904 3.894 ( 3.532 7.065 0.286) 7.904 3.911 ( -0.000 -0.000 -5.621) 5.621 4.044 ( -0.668 -1.337 1.692) 2.257 4.044 ( 0.668 1.337 1.692) 2.257 4.097 ( 0.000 -0.000 2.068) 2.068 4.163 ( -1.504 -3.007 1.982) 3.903 4.163 ( 1.504 3.007 1.982) 3.903 4.209 ( 0.000 -0.000 1.625) 1.625 4.310 ( -1.380 -2.759 0.951) 3.228 4.310 ( 1.380 2.759 0.951) 3.228 4.487 ( -0.000 -0.000 -6.676) 6.676 4.601 ( 0.000 -0.000 -3.947) 3.947 4.690 ( -1.143 -2.285 -0.094) 2.557 4.690 ( 1.143 2.285 -0.094) 2.557 4.715 ( -0.000 -0.000 -3.097) 3.097 4.932 ( 0.000 -0.000 1.706) 1.706 4.934 ( -2.118 -4.236 -1.238) 4.895 4.934 ( 2.118 4.236 -1.238) 4.895 5.155 ( -0.967 -1.933 -3.582) 4.184 5.155 ( 0.967 1.933 -3.582) 4.184 5.163 ( -0.000 -0.000 3.106) 3.106 5.357 ( -0.000 -0.000 -6.323) 6.323 5.430 ( -0.478 -0.956 -9.569) 9.629 5.430 ( 0.478 0.956 -9.569) 9.629 5.620 ( -0.000 -0.000 1.141) 1.141 5.670 ( -2.604 -5.208 -1.788) 6.091 5.670 ( 2.604 5.208 -1.788) 6.091 5.814 ( 0.000 -0.000 1.249) 1.249 5.903 ( -0.753 -1.505 -0.303) 1.710 5.903 ( 0.753 1.505 -0.303) 1.710 6.157 ( -0.900 -1.799 -4.488) 4.918 6.157 ( 0.900 1.799 -4.488) 4.918 6.404 ( -2.040 -4.081 -5.194) 6.913 6.404 ( 2.040 4.081 -5.194) 6.913 6.619 ( -0.000 -0.000 -9.028) 9.028 6.838 ( -0.245 -0.491 1.653) 1.742 6.838 ( 0.245 0.491 1.653) 1.742 6.978 ( -0.000 -0.000 1.675) 1.675 7.052 ( -0.000 -0.000 5.122) 5.122 7.104 ( -0.136 -0.272 1.851) 1.876 7.104 ( 0.136 0.272 1.851) 1.876 9.589 ( -0.000 -0.000 1.248) 1.248 9.658 ( -0.367 -0.734 5.884) 5.941 9.658 ( 0.367 0.734 5.884) 5.941 9.918 ( -0.000 -0.000 -2.719) 2.719 10.071 ( -0.000 -0.000 4.768) 4.768 10.101 ( -0.371 -0.743 0.697) 1.084 10.101 ( 0.371 0.743 0.697) 1.084 10.476 ( -4.259 -8.519 -1.915) 9.715 10.476 ( 4.259 8.519 -1.915) 9.715 10.640 ( -0.000 -0.000 -3.952) 3.952 10.782 ( -0.794 -1.587 -6.505) 6.743 10.782 ( 0.794 1.587 -6.505) 6.743 11.059 ( -0.824 -1.647 2.096) 2.791 11.059 ( 0.824 1.647 2.096) 2.791 11.072 ( -0.000 -0.000 -0.458) 0.458 11.218 ( -1.716 -3.433 4.552) 5.955 11.218 ( 1.716 3.433 4.552) 5.955 11.322 ( -0.000 -0.000 5.563) 5.563 11.568 ( -1.392 -2.784 3.559) 4.728 11.568 ( 1.392 2.784 3.559) 4.728 11.587 ( 0.000 -0.000 -4.353) 4.353 12.076 ( -0.000 -0.000 -8.046) 8.046 12.514 ( -0.000 -0.000 7.613) 7.613 12.615 ( -3.036 -6.071 -4.041) 7.899 12.615 ( 3.036 6.071 -4.041) 7.899 13.058 ( -1.333 -2.666 2.368) 3.807 13.058 ( 1.333 2.666 2.368) 3.807 13.321 ( -0.000 -0.000 -4.679) 4.679 13.393 ( -0.203 -0.407 -1.352) 1.427 13.393 ( 0.203 0.407 -1.352) 1.427 22.650 ( -0.000 -0.000 -0.096) 0.096 22.725 ( -0.209 -0.418 0.171) 0.497 22.725 ( 0.209 0.418 0.171) 0.497 22.957 ( -0.000 -0.000 -6.472) 6.472 23.044 ( -1.074 -2.149 -4.738) 5.312 23.044 ( 1.074 2.149 -4.738) 5.312 23.171 ( -0.927 -1.854 2.584) 3.313 23.171 ( 0.927 1.854 2.584) 3.313 23.216 ( -0.000 -0.000 6.199) 6.199 23.385 ( -0.426 -0.852 4.435) 4.536 23.385 ( 0.426 0.852 4.435) 4.536 23.393 ( -0.000 -0.000 2.847) 2.847 23.486 ( -0.000 -0.000 3.746) 3.746 23.621 ( -1.058 -2.116 4.731) 5.289 23.621 ( 1.058 2.116 4.731) 5.289 23.819 ( -0.000 -0.000 1.147) 1.147 23.905 ( -0.191 -0.382 0.030) 0.428 23.905 ( 0.191 0.382 0.030) 0.428 24.003 ( -0.270 -0.539 -0.269) 0.660 24.003 ( 0.270 0.539 -0.269) 0.660 24.030 ( -0.000 -0.000 -0.440) 0.440 24.571 ( 0.000 -0.000 -6.068) 6.068 24.734 ( -2.432 -4.864 -3.922) 6.705 24.734 ( 2.432 4.864 -3.922) 6.705 ======================= Grid point 86 (17/32) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( 0.000 -0.000 24.382) 24.382 1.041 ( -0.000 0.000 24.382) 24.382 1.712 ( 0.000 0.000 10.201) 10.201 1.712 ( -0.000 0.000 10.201) 10.201 1.884 ( -0.000 -0.000 -6.577) 6.577 1.884 ( -0.000 0.000 -6.577) 6.577 2.049 ( 0.000 -0.000 33.391) 33.391 2.196 ( 0.000 0.000 12.830) 12.830 2.196 ( 0.000 -0.000 12.830) 12.830 2.209 ( -0.000 0.000 3.518) 3.518 2.272 ( -0.000 0.000 33.475) 33.475 2.381 ( -0.000 0.000 2.293) 2.293 2.381 ( 0.000 0.000 2.293) 2.293 2.561 ( 0.000 -0.000 -7.536) 7.536 2.561 ( 0.000 0.000 -7.536) 7.536 2.604 ( -0.000 0.000 5.888) 5.888 2.619 ( -0.000 -0.000 6.838) 6.838 2.662 ( 0.000 0.000 2.754) 2.754 2.662 ( 0.000 -0.000 2.754) 2.754 2.879 ( 0.000 0.000 -1.981) 1.981 2.879 ( 0.000 0.000 -1.981) 1.981 3.121 ( 0.000 0.000 -0.177) 0.177 3.279 ( -0.000 -0.000 -5.085) 5.085 3.279 ( -0.000 0.000 -5.085) 5.085 3.307 ( 0.000 0.000 0.074) 0.074 3.307 ( -0.000 0.000 0.074) 0.074 3.330 ( 0.000 0.000 0.255) 0.255 3.503 ( -0.000 0.000 13.292) 13.292 3.565 ( -0.000 -0.000 3.535) 3.535 3.762 ( 0.000 0.000 2.214) 2.214 3.870 ( 0.000 0.000 1.310) 1.310 3.870 ( -0.000 0.000 1.310) 1.310 3.886 ( 0.000 0.000 3.011) 3.011 3.886 ( 0.000 0.000 3.011) 3.011 4.070 ( 0.000 0.000 -4.512) 4.512 4.203 ( 0.000 0.000 12.805) 12.805 4.431 ( 0.000 0.000 3.984) 3.984 4.431 ( -0.000 -0.000 3.984) 3.984 4.449 ( -0.000 0.000 -9.167) 9.167 4.484 ( -0.000 0.000 -0.868) 0.868 4.484 ( 0.000 -0.000 -0.868) 0.868 4.608 ( 0.000 0.000 -4.516) 4.516 4.608 ( 0.000 0.000 -4.516) 4.516 4.686 ( 0.000 0.000 -0.070) 0.070 4.686 ( 0.000 0.000 -0.070) 0.070 4.688 ( -0.000 0.000 0.931) 0.931 4.693 ( 0.000 -0.000 0.906) 0.906 4.887 ( 0.000 -0.000 -13.925) 13.925 4.941 ( 0.000 0.000 -4.841) 4.841 4.941 ( 0.000 0.000 -4.841) 4.841 4.952 ( 0.000 0.000 -3.935) 3.935 4.952 ( 0.000 0.000 -3.935) 3.935 5.092 ( 0.000 0.000 -6.093) 6.093 5.282 ( 0.000 0.000 4.860) 4.860 5.282 ( 0.000 -0.000 4.860) 4.860 5.490 ( 0.000 0.000 -3.027) 3.027 5.490 ( 0.000 -0.000 -3.027) 3.027 5.543 ( 0.000 0.000 -5.561) 5.561 5.731 ( 0.000 0.000 -2.190) 2.190 5.815 ( 0.000 0.000 -10.137) 10.137 6.050 ( 0.000 0.000 7.290) 7.290 6.050 ( 0.000 0.000 7.290) 7.290 6.099 ( 0.000 0.000 -2.464) 2.464 6.435 ( -0.000 0.000 -4.892) 4.892 6.435 ( 0.000 -0.000 -4.892) 4.892 6.456 ( 0.000 0.000 -7.075) 7.075 6.983 ( 0.000 0.000 1.704) 1.704 6.983 ( -0.000 0.000 1.704) 1.704 7.004 ( 0.000 0.000 -0.142) 0.142 7.032 ( 0.000 0.000 1.753) 1.753 7.032 ( -0.000 -0.000 1.753) 1.753 7.090 ( 0.000 0.000 -5.663) 5.663 9.740 ( 0.000 0.000 3.854) 3.854 9.740 ( 0.000 0.000 3.854) 3.854 9.847 ( -0.000 0.000 11.986) 11.986 9.902 ( 0.000 -0.000 -0.567) 0.567 9.902 ( 0.000 0.000 -0.567) 0.567 10.180 ( 0.000 0.000 2.440) 2.440 10.282 ( 0.000 0.000 2.280) 2.280 10.282 ( -0.000 0.000 2.280) 2.280 10.581 ( -0.000 0.000 -5.350) 5.350 10.581 ( -0.000 -0.000 -5.350) 5.350 10.591 ( 0.000 0.000 -0.377) 0.377 10.900 ( 0.000 0.000 -10.375) 10.375 10.986 ( -0.000 0.000 -0.538) 0.538 10.986 ( -0.000 0.000 -0.538) 0.538 11.069 ( 0.000 0.000 -1.007) 1.007 11.069 ( 0.000 -0.000 -1.007) 1.007 11.414 ( 0.000 0.000 6.324) 6.324 11.414 ( -0.000 -0.000 6.324) 6.324 11.661 ( 0.000 0.000 1.533) 1.533 11.834 ( -0.000 -0.000 -3.591) 3.591 11.917 ( 0.000 0.000 -9.728) 9.728 11.917 ( -0.000 0.000 -9.728) 9.728 12.657 ( -0.000 0.000 7.578) 7.578 12.657 ( 0.000 0.000 7.578) 7.578 12.827 ( -0.000 0.000 1.900) 1.900 12.937 ( -0.000 0.000 -1.003) 1.003 13.078 ( 0.000 0.000 -5.138) 5.138 13.078 ( 0.000 0.000 -5.138) 5.138 13.139 ( -0.000 0.000 5.354) 5.354 13.313 ( 0.000 0.000 -0.723) 0.723 22.779 ( 0.000 -0.000 0.746) 0.746 22.779 ( 0.000 0.000 0.746) 0.746 22.780 ( 0.000 0.000 -1.060) 1.060 22.794 ( -0.000 0.000 -0.360) 0.360 22.894 ( 0.000 -0.000 -2.722) 2.722 22.894 ( 0.000 -0.000 -2.722) 2.722 23.144 ( 0.000 0.000 -0.415) 0.415 23.144 ( 0.000 -0.000 -0.415) 0.415 23.166 ( -0.000 0.000 -1.124) 1.124 23.166 ( -0.000 0.000 -1.124) 1.124 23.625 ( 0.000 0.000 7.565) 7.565 23.625 ( 0.000 -0.000 7.565) 7.565 23.631 ( 0.000 0.000 5.117) 5.117 23.721 ( 0.000 0.000 2.702) 2.702 23.721 ( -0.000 -0.000 2.702) 2.702 23.860 ( 0.000 0.000 1.134) 1.134 23.979 ( -0.000 -0.000 -0.592) 0.592 23.979 ( 0.000 -0.000 -0.592) 0.592 24.019 ( 0.000 0.000 -0.207) 0.207 24.052 ( 0.000 0.000 4.311) 4.311 24.054 ( -0.000 0.000 -0.571) 0.571 24.054 ( 0.000 0.000 -0.571) 0.571 24.724 ( 0.000 -0.000 -3.948) 3.948 24.827 ( 0.000 0.000 -8.785) 8.785 ======================= Grid point 87 (18/32) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 1.662 0.817 22.810) 22.885 1.142 ( 8.376 5.000 21.355) 23.477 1.687 ( 0.256 -0.306 6.587) 6.599 1.724 ( -2.327 0.271 6.750) 7.145 1.897 ( 3.013 -5.109 -0.919) 6.002 1.925 ( -0.240 2.447 1.370) 2.814 2.009 ( -8.518 2.364 12.248) 15.105 2.122 ( -0.934 -8.330 3.495) 9.081 2.221 ( 0.973 5.036 10.354) 11.555 2.237 ( 4.443 0.812 15.818) 16.450 2.314 ( 0.281 5.126 6.772) 8.498 2.356 ( 0.263 -4.760 2.667) 5.462 2.449 ( -0.392 0.577 20.440) 20.451 2.470 ( 0.913 -0.362 -0.915) 1.343 2.506 ( 3.487 4.230 3.666) 6.595 2.618 ( 1.227 2.736 1.034) 3.172 2.663 ( 4.721 -2.927 3.480) 6.555 2.757 ( -2.142 -0.224 -0.381) 2.187 2.797 ( 1.222 1.583 0.122) 2.003 2.874 ( 9.458 0.014 4.585) 10.511 2.897 ( -2.295 6.999 2.514) 7.783 3.031 ( -1.994 -3.870 -2.494) 5.017 3.212 ( -2.378 -3.618 -5.709) 7.165 3.237 ( -4.356 0.767 -1.065) 4.549 3.297 ( 2.640 -0.088 -3.646) 4.502 3.382 ( -0.012 4.918 3.586) 6.086 3.394 ( 5.052 -1.387 5.988) 7.957 3.526 ( 0.851 0.804 6.908) 7.007 3.648 ( 5.817 2.828 3.864) 7.535 3.723 ( -1.384 0.368 4.672) 4.887 3.880 ( 1.850 -2.466 -1.504) 3.430 3.911 ( 2.478 3.113 1.029) 4.109 3.952 ( 3.113 4.324 2.006) 5.693 3.972 ( 5.065 1.624 1.823) 5.623 4.041 ( -2.844 -1.635 -0.242) 3.289 4.111 ( -1.951 -1.266 10.438) 10.694 4.322 ( -6.013 -6.612 3.629) 9.646 4.363 ( -8.006 0.643 1.798) 8.231 4.426 ( -3.542 -8.033 -2.007) 9.005 4.437 ( -7.754 -0.404 -2.408) 8.129 4.491 ( 0.635 -3.346 -5.991) 6.891 4.536 ( 0.003 3.480 -1.099) 3.650 4.582 ( -1.888 3.443 3.111) 5.010 4.638 ( -0.307 -5.059 -1.118) 5.190 4.702 ( 3.712 2.279 1.492) 4.605 4.764 ( 0.752 2.537 -2.385) 3.562 4.789 ( 2.474 0.709 -2.198) 3.385 4.884 ( 0.084 -2.700 -8.295) 8.724 4.909 ( 2.487 -0.869 -10.923) 11.236 4.979 ( -0.353 7.278 -5.648) 9.220 5.044 ( 5.099 -0.929 -4.520) 6.877 5.063 ( 5.196 1.117 -4.251) 6.806 5.099 ( 4.879 4.911 -4.793) 8.420 5.232 ( -3.744 -2.396 2.930) 5.324 5.278 ( -0.081 0.311 3.207) 3.223 5.452 ( -3.054 -1.586 -3.008) 4.571 5.468 ( -1.306 -0.864 -4.571) 4.832 5.606 ( 4.142 2.354 -6.310) 7.907 5.780 ( 3.883 2.190 -0.802) 4.530 5.850 ( 3.563 2.080 -9.137) 10.025 6.010 ( -3.188 -1.788 3.699) 5.201 6.059 ( 1.048 0.479 6.489) 6.591 6.107 ( 0.328 0.237 -0.733) 0.837 6.292 ( -9.168 -5.309 -3.939) 11.303 6.432 ( -0.463 -0.251 -5.394) 5.419 6.490 ( -0.005 0.008 -7.856) 7.856 6.944 ( -3.114 -1.627 0.575) 3.560 6.966 ( -1.286 -1.017 0.577) 1.738 6.992 ( 0.598 0.311 1.388) 1.543 7.039 ( 0.518 0.569 1.583) 1.760 7.080 ( 1.968 0.934 0.893) 2.354 7.108 ( 1.751 1.080 -2.620) 3.331 9.725 ( -0.942 -1.092 3.684) 3.956 9.741 ( -1.013 0.275 3.884) 4.024 9.804 ( -0.740 -0.898 7.557) 7.646 9.910 ( 0.507 0.469 -0.678) 0.968 9.991 ( 5.100 2.985 1.245) 6.039 10.153 ( -1.751 -1.117 2.316) 3.111 10.248 ( -2.177 -1.365 3.357) 4.227 10.262 ( -1.701 -0.809 2.780) 3.358 10.574 ( -0.471 -0.425 -5.521) 5.557 10.610 ( 2.001 1.491 -5.001) 5.589 10.622 ( 2.166 1.053 -1.180) 2.682 10.833 ( -5.535 -3.198 -8.893) 10.952 10.995 ( 0.842 0.382 0.129) 0.933 11.000 ( 1.301 0.847 0.045) 1.553 11.079 ( 0.794 0.365 -0.418) 0.968 11.095 ( 2.230 1.389 -0.774) 2.739 11.409 ( -0.497 -0.304 6.373) 6.399 11.435 ( 1.740 1.024 6.489) 6.796 11.620 ( -3.395 -1.952 1.077) 4.061 11.744 ( -6.854 -3.968 -3.034) 8.480 11.905 ( -1.535 -0.920 -7.637) 7.844 11.933 ( 0.268 0.188 -8.295) 8.301 12.416 ( -9.159 -5.285 10.717) 15.056 12.659 ( 0.210 0.135 8.064) 8.067 12.862 ( -5.453 -3.234 -3.559) 7.271 12.997 ( 5.162 3.093 0.815) 6.073 13.096 ( 1.340 0.836 -5.117) 5.355 13.117 ( 2.542 1.340 -2.508) 3.814 13.217 ( 5.935 3.448 0.771) 6.907 13.322 ( 0.798 0.461 -0.932) 1.311 22.748 ( -1.560 -1.195 0.821) 2.129 22.750 ( -1.916 -0.538 0.548) 2.065 22.780 ( -0.250 -0.871 0.137) 0.916 22.801 ( 0.462 0.630 -1.331) 1.543 22.888 ( -0.350 0.170 -3.365) 3.387 22.930 ( 1.500 0.575 -4.297) 4.588 23.161 ( 1.725 0.793 0.378) 1.936 23.182 ( 1.578 2.495 0.176) 2.958 23.194 ( 3.349 -0.027 -0.588) 3.400 23.213 ( 4.114 2.960 -0.638) 5.108 23.607 ( -1.574 -1.189 6.656) 6.942 23.630 ( -0.157 -0.137 6.186) 6.190 23.631 ( 0.189 0.599 7.037) 7.064 23.682 ( -3.014 -1.941 3.689) 5.144 23.728 ( 0.572 0.374 2.919) 2.998 23.865 ( 0.473 0.271 1.017) 1.154 23.951 ( -2.438 -1.365 -0.845) 2.920 23.968 ( -1.572 -0.687 -0.513) 1.791 23.977 ( -0.381 -0.662 -0.245) 0.802 24.018 ( -2.154 -0.874 0.948) 2.511 24.050 ( -0.156 -0.304 3.306) 3.324 24.166 ( 6.426 3.735 -1.773) 7.641 24.699 ( -2.100 -1.217 -4.436) 5.057 24.807 ( -1.760 -1.013 -8.420) 8.662 ======================= Grid point 88 (19/32) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 4.786 2.622 13.633) 14.684 1.370 ( 11.057 6.482 13.635) 18.713 1.588 ( -9.069 -4.398 4.767) 11.150 1.687 ( -1.733 -1.166 6.025) 6.377 1.849 ( -6.527 1.394 5.649) 8.744 1.890 ( 3.734 -2.039 0.514) 4.285 2.007 ( 4.358 -2.983 7.454) 9.135 2.117 ( 0.520 -5.168 0.578) 5.226 2.170 ( -1.218 -3.601 6.378) 7.425 2.224 ( -5.383 8.692 5.616) 11.665 2.290 ( -7.202 -0.919 2.386) 7.642 2.348 ( 0.232 3.277 2.555) 4.162 2.498 ( 0.684 2.451 -0.608) 2.616 2.572 ( 2.952 -0.976 3.396) 4.604 2.595 ( 0.511 -3.696 1.659) 4.083 2.659 ( 6.256 -5.909 1.411) 8.720 2.705 ( 6.673 5.706 16.172) 18.402 2.797 ( 3.659 2.995 2.211) 5.220 2.827 ( -0.279 3.765 3.244) 4.977 2.896 ( 3.040 0.913 9.658) 10.166 2.991 ( -0.841 7.470 -3.272) 8.199 3.042 ( 2.316 -1.317 6.306) 6.846 3.176 ( 3.602 1.724 0.511) 4.026 3.222 ( -0.803 -2.030 4.112) 4.655 3.343 ( -7.469 2.001 5.725) 9.621 3.360 ( 5.440 -5.655 4.521) 9.056 3.468 ( 6.104 2.373 -1.068) 6.635 3.573 ( 3.109 3.421 -0.037) 4.623 3.701 ( -4.495 -0.438 10.642) 11.561 3.735 ( 1.799 2.367 8.638) 9.136 3.863 ( 1.249 -3.508 2.452) 4.459 3.962 ( 0.180 2.493 0.998) 2.692 4.005 ( 1.774 -0.632 -2.399) 3.050 4.051 ( 0.173 -0.229 0.320) 0.430 4.058 ( 0.694 1.887 -0.692) 2.126 4.074 ( -0.703 -0.896 3.550) 3.728 4.187 ( -2.042 -3.460 6.957) 8.034 4.236 ( -3.796 -2.017 4.170) 5.989 4.278 ( -3.816 -5.505 2.609) 7.189 4.338 ( -4.502 1.856 -0.274) 4.878 4.466 ( -4.052 0.128 0.930) 4.160 4.551 ( -3.709 5.571 -0.331) 6.701 4.582 ( 3.185 -0.682 -4.783) 5.787 4.634 ( 1.344 -0.997 -1.995) 2.604 4.756 ( 2.216 -3.067 -2.028) 4.293 4.763 ( -1.565 -1.878 -6.797) 7.223 4.812 ( -1.439 -2.533 0.756) 3.010 4.861 ( 3.936 2.004 -0.145) 4.419 4.936 ( -0.213 2.036 -13.726) 13.878 5.026 ( 1.204 3.287 -2.846) 4.511 5.065 ( 1.123 -1.073 -2.863) 3.257 5.109 ( -3.547 -2.961 1.136) 4.758 5.173 ( 1.982 -2.808 -1.379) 3.703 5.227 ( 0.156 3.373 -6.972) 7.747 5.342 ( 4.333 4.135 -4.769) 7.656 5.402 ( 0.417 -0.730 -4.487) 4.565 5.474 ( 2.610 2.909 -4.937) 6.297 5.671 ( 2.025 0.709 -8.678) 8.940 5.868 ( 3.194 2.275 2.417) 4.607 5.915 ( -2.343 -1.920 -0.869) 3.152 5.963 ( 1.574 1.755 -6.474) 6.890 6.045 ( -5.903 -6.134 -0.719) 8.543 6.120 ( 1.369 0.478 -0.082) 1.453 6.127 ( -0.475 1.569 -2.193) 2.738 6.405 ( -2.113 -1.029 -5.718) 6.182 6.468 ( -1.570 -0.968 -7.866) 8.079 6.893 ( -1.640 -0.434 1.003) 1.971 6.926 ( -1.667 -1.761 0.448) 2.465 7.001 ( 0.311 0.119 1.163) 1.210 7.055 ( 0.374 0.851 1.020) 1.381 7.107 ( 1.012 0.183 1.165) 1.554 7.152 ( 1.710 1.095 0.402) 2.070 9.699 ( -0.075 -2.181 3.415) 4.053 9.710 ( -2.686 1.214 4.093) 5.044 9.810 ( 1.139 -0.478 6.432) 6.550 9.920 ( 0.102 0.431 -1.457) 1.523 10.050 ( -0.742 0.513 -0.495) 1.029 10.145 ( 1.193 -0.516 1.211) 1.777 10.220 ( -1.213 -0.401 3.451) 3.680 10.244 ( 2.328 1.463 4.559) 5.324 10.562 ( -0.396 -0.222 -5.898) 5.915 10.651 ( 1.458 0.347 -4.270) 4.525 10.656 ( 0.717 0.898 -2.692) 2.927 10.689 ( -6.894 -3.977 -6.052) 9.999 11.015 ( 0.999 0.388 1.402) 1.764 11.033 ( 1.063 0.590 1.216) 1.720 11.106 ( 1.944 1.211 0.963) 2.484 11.173 ( 4.739 2.877 0.561) 5.573 11.384 ( -2.256 -1.390 5.461) 6.070 11.470 ( 0.526 0.084 6.350) 6.373 11.544 ( -3.508 -1.040 1.415) 3.923 11.604 ( -3.251 -2.587 -2.006) 4.613 11.829 ( -5.090 -3.023 0.313) 5.929 11.922 ( -0.812 -0.377 -8.466) 8.513 12.358 ( 2.272 1.316 1.344) 2.949 12.663 ( -0.414 -0.143 7.624) 7.636 12.735 ( -5.200 -3.171 -4.422) 7.526 13.055 ( 1.143 0.631 2.975) 3.249 13.128 ( 1.094 1.157 -5.253) 5.489 13.166 ( 1.954 0.651 -0.575) 2.138 13.318 ( 2.606 1.530 -1.812) 3.524 13.345 ( 1.193 0.706 -1.853) 2.314 22.719 ( -1.290 0.046 1.095) 1.692 22.722 ( -0.613 -0.946 0.327) 1.174 22.767 ( -0.190 -0.949 0.139) 0.978 22.805 ( -0.317 0.284 -1.913) 1.959 22.895 ( 0.288 1.028 -4.283) 4.414 22.939 ( 0.134 -0.616 -4.871) 4.911 23.203 ( 1.605 0.841 1.309) 2.235 23.237 ( 1.611 2.826 -0.238) 3.261 23.249 ( 3.657 0.485 2.409) 4.406 23.321 ( 4.445 2.283 1.149) 5.127 23.542 ( -3.808 -3.051 5.640) 7.457 23.602 ( -3.488 -0.053 4.317) 5.550 23.628 ( -0.469 0.226 8.130) 8.147 23.648 ( 0.984 -1.013 5.148) 5.338 23.746 ( 0.932 0.646 3.656) 3.828 23.874 ( -0.047 -0.040 1.415) 1.416 23.902 ( -1.603 -0.874 -0.245) 1.842 23.935 ( -1.297 -0.875 -0.700) 1.714 23.960 ( -0.158 -0.327 0.006) 0.363 24.006 ( -0.033 0.609 0.113) 0.621 24.041 ( -0.372 -0.579 1.663) 1.800 24.306 ( 6.014 3.524 -4.739) 8.429 24.639 ( -3.272 -1.936 -4.076) 5.574 24.761 ( -2.038 -1.151 -7.699) 8.047 ======================= Grid point 89 (20/32) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 0.000 0.000 4.438) 4.438 1.411 ( 0.000 0.000 4.440) 4.440 1.575 ( 0.000 0.000 8.858) 8.858 1.651 ( -0.000 -0.000 2.452) 2.452 1.787 ( 0.000 0.000 8.776) 8.776 1.954 ( -0.000 0.000 2.435) 2.435 1.998 ( 0.000 -0.000 14.340) 14.340 2.090 ( 0.000 0.000 3.529) 3.529 2.103 ( 0.000 0.000 2.833) 2.833 2.204 ( -0.000 0.000 3.213) 3.213 2.256 ( 0.000 -0.000 -3.333) 3.333 2.384 ( 0.000 0.000 6.316) 6.316 2.514 ( 0.000 0.000 3.849) 3.849 2.548 ( 0.000 -0.000 -0.704) 0.704 2.588 ( 0.000 0.000 -0.494) 0.494 2.719 ( 0.000 -0.000 -2.473) 2.473 2.744 ( -0.000 0.000 5.463) 5.463 2.794 ( -0.000 0.000 -4.113) 4.113 2.873 ( 0.000 0.000 8.822) 8.822 3.011 ( 0.000 -0.000 16.056) 16.056 3.034 ( -0.000 -0.000 7.926) 7.926 3.054 ( 0.000 0.000 -2.147) 2.147 3.179 ( 0.000 -0.000 -9.706) 9.706 3.219 ( -0.000 0.000 16.739) 16.739 3.286 ( 0.000 0.000 6.561) 6.561 3.428 ( 0.000 0.000 5.676) 5.676 3.534 ( -0.000 -0.000 15.240) 15.240 3.581 ( 0.000 0.000 -8.702) 8.702 3.672 ( 0.000 0.000 10.348) 10.348 3.796 ( -0.000 -0.000 8.297) 8.297 3.800 ( 0.000 0.000 6.829) 6.829 3.929 ( 0.000 0.000 0.873) 0.873 4.022 ( 0.000 0.000 -0.122) 0.122 4.046 ( -0.000 -0.000 1.517) 1.517 4.057 ( 0.000 0.000 1.649) 1.649 4.104 ( 0.000 0.000 -5.153) 5.153 4.148 ( 0.000 -0.000 3.028) 3.028 4.200 ( 0.000 0.000 1.200) 1.200 4.231 ( 0.000 0.000 8.866) 8.866 4.327 ( 0.000 0.000 0.425) 0.425 4.424 ( 0.000 0.000 0.396) 0.396 4.537 ( 0.000 0.000 2.162) 2.162 4.611 ( 0.000 0.000 -4.435) 4.435 4.649 ( 0.000 0.000 -1.510) 1.510 4.702 ( 0.000 0.000 -6.287) 6.287 4.743 ( 0.000 0.000 -2.557) 2.557 4.853 ( -0.000 0.000 -1.155) 1.155 4.865 ( 0.000 -0.000 -5.834) 5.834 4.984 ( 0.000 0.000 -9.703) 9.703 5.026 ( 0.000 0.000 3.357) 3.357 5.064 ( -0.000 0.000 -3.035) 3.035 5.073 ( 0.000 -0.000 -1.441) 1.441 5.164 ( 0.000 0.000 -0.329) 0.329 5.221 ( 0.000 -0.000 -6.640) 6.640 5.378 ( -0.000 0.000 -7.500) 7.500 5.433 ( 0.000 -0.000 -4.295) 4.295 5.577 ( 0.000 0.000 -3.988) 3.988 5.685 ( 0.000 0.000 -11.686) 11.686 5.860 ( 0.000 0.000 -4.550) 4.550 5.878 ( 0.000 0.000 -1.858) 1.858 5.919 ( 0.000 0.000 2.468) 2.468 6.013 ( 0.000 0.000 -2.580) 2.580 6.153 ( -0.000 0.000 -1.784) 1.784 6.158 ( 0.000 -0.000 -3.888) 3.888 6.372 ( 0.000 0.000 -4.607) 4.607 6.443 ( 0.000 0.000 -8.175) 8.175 6.883 ( 0.000 0.000 1.485) 1.485 6.896 ( 0.000 0.000 0.694) 0.694 7.004 ( 0.000 0.000 1.075) 1.075 7.063 ( 0.000 0.000 0.690) 0.690 7.117 ( 0.000 0.000 1.603) 1.603 7.173 ( 0.000 0.000 1.093) 1.093 9.688 ( 0.000 -0.000 2.922) 2.922 9.691 ( -0.000 0.000 4.037) 4.037 9.818 ( 0.000 0.000 6.872) 6.872 9.922 ( 0.000 0.000 -2.043) 2.043 10.038 ( 0.000 0.000 0.432) 0.432 10.148 ( 0.000 0.000 1.492) 1.492 10.205 ( 0.000 0.000 3.577) 3.577 10.306 ( 0.000 0.000 1.535) 1.535 10.572 ( -0.000 -0.000 -5.551) 5.551 10.576 ( 0.000 0.000 -4.123) 4.123 10.662 ( 0.000 0.000 -2.399) 2.399 10.668 ( 0.000 0.000 -5.006) 5.006 11.028 ( 0.000 0.000 2.033) 2.033 11.039 ( 0.000 0.000 1.578) 1.578 11.139 ( 0.000 0.000 2.213) 2.213 11.275 ( -0.000 -0.000 5.434) 5.434 11.310 ( 0.000 0.000 -0.506) 0.506 11.465 ( 0.000 0.000 4.631) 4.631 11.487 ( 0.000 0.000 0.972) 0.972 11.613 ( 0.000 0.000 -0.399) 0.399 11.745 ( 0.000 0.000 4.283) 4.283 11.912 ( 0.000 0.000 -9.073) 9.073 12.411 ( 0.000 -0.000 -2.650) 2.650 12.625 ( 0.000 0.000 -2.151) 2.151 12.691 ( 0.000 0.000 5.034) 5.034 13.065 ( 0.000 0.000 3.704) 3.704 13.143 ( 0.000 -0.000 -5.342) 5.342 13.186 ( 0.000 0.000 -0.163) 0.163 13.342 ( 0.000 0.000 -1.411) 1.411 13.362 ( 0.000 0.000 -2.624) 2.624 22.708 ( 0.000 -0.000 1.313) 1.313 22.713 ( -0.000 0.000 0.063) 0.063 22.761 ( 0.000 0.000 0.103) 0.103 22.803 ( 0.000 -0.000 -2.059) 2.059 22.905 ( 0.000 0.000 -4.724) 4.724 22.935 ( 0.000 0.000 -4.847) 4.847 23.220 ( 0.000 -0.000 1.834) 1.834 23.259 ( 0.000 0.000 -0.057) 0.057 23.318 ( 0.000 -0.000 3.575) 3.575 23.359 ( 0.000 0.000 3.092) 3.092 23.479 ( 0.000 0.000 4.930) 4.930 23.566 ( 0.000 0.000 3.305) 3.305 23.625 ( 0.000 0.000 8.876) 8.876 23.652 ( 0.000 0.000 4.644) 4.644 23.760 ( 0.000 0.000 4.253) 4.253 23.863 ( 0.000 0.000 1.828) 1.828 23.894 ( 0.000 0.000 0.025) 0.025 23.918 ( 0.000 -0.000 -0.895) 0.895 23.961 ( 0.000 0.000 -0.796) 0.796 24.011 ( 0.000 0.000 0.078) 0.078 24.033 ( 0.000 0.000 0.744) 0.744 24.390 ( 0.000 0.000 -8.093) 8.093 24.586 ( 0.000 0.000 -1.684) 1.684 24.736 ( 0.000 0.000 -7.490) 7.490 ======================= Grid point 94 (21/32) ======================= q-point: ( 0.17 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 2.519 4.916 17.148) 18.016 1.288 ( 6.046 9.504 15.827) 19.426 1.678 ( -3.349 -1.188 2.290) 4.228 1.693 ( -0.084 -5.314 9.483) 10.870 1.837 ( 1.312 -6.665 4.477) 8.135 1.891 ( -5.045 3.545 2.701) 6.732 1.999 ( 5.251 -3.042 0.659) 6.104 2.030 ( -11.272 -1.234 5.974) 12.817 2.212 ( 0.393 -4.947 2.746) 5.671 2.272 ( 2.526 3.384 2.561) 4.938 2.318 ( 2.449 1.991 4.188) 5.244 2.429 ( 5.385 -9.908 9.222) 14.568 2.469 ( -7.024 1.362 3.130) 7.810 2.516 ( 4.631 2.111 0.017) 5.089 2.564 ( -2.043 1.599 0.800) 2.715 2.593 ( 4.502 15.430 19.721) 25.442 2.745 ( -6.221 2.749 0.994) 6.873 2.805 ( 1.322 5.057 1.455) 5.426 2.819 ( 3.399 1.116 2.386) 4.300 2.846 ( 4.516 -1.617 8.247) 9.541 2.951 ( 5.672 -1.253 -0.130) 5.811 3.072 ( 0.274 7.468 4.888) 8.929 3.168 ( -0.102 -1.404 4.391) 4.611 3.229 ( 0.317 -0.969 -2.432) 2.637 3.279 ( -4.971 -2.723 4.566) 7.278 3.393 ( 4.803 5.803 -2.202) 7.848 3.475 ( -0.985 1.440 6.766) 6.987 3.556 ( 2.108 3.104 2.083) 4.292 3.700 ( 2.184 0.602 6.198) 6.600 3.748 ( 2.670 1.337 6.208) 6.889 3.848 ( -4.387 0.299 3.049) 5.351 3.953 ( 2.386 0.216 -6.689) 7.105 3.983 ( 0.432 -1.323 5.391) 5.568 4.016 ( -1.210 0.865 0.180) 1.498 4.063 ( 2.392 3.633 1.791) 4.704 4.083 ( -1.152 -1.297 3.962) 4.325 4.200 ( -2.206 -1.711 7.314) 7.829 4.278 ( -7.060 -6.305 0.540) 9.481 4.335 ( 1.074 -4.641 0.995) 4.867 4.425 ( -7.288 -1.555 -2.561) 7.880 4.442 ( 2.451 -5.450 0.993) 6.058 4.490 ( 4.031 -4.909 -0.329) 6.360 4.598 ( 2.213 2.037 -0.545) 3.057 4.617 ( -1.525 1.296 1.030) 2.251 4.711 ( -1.973 -0.221 -1.159) 2.299 4.782 ( -1.205 -0.860 -4.180) 4.435 4.831 ( -1.401 0.171 -1.063) 1.767 4.874 ( -2.427 1.207 -8.563) 8.982 4.943 ( 3.038 2.619 -11.916) 12.573 5.006 ( 4.618 0.911 0.953) 4.802 5.057 ( -0.028 2.205 -2.392) 3.253 5.116 ( -0.798 0.882 -2.474) 2.745 5.200 ( -5.159 0.564 -3.409) 6.209 5.238 ( 5.606 5.174 -8.702) 11.573 5.258 ( 3.236 -0.286 -0.840) 3.356 5.436 ( -0.239 -1.542 -5.521) 5.737 5.446 ( 0.771 1.502 -2.200) 2.773 5.656 ( 1.093 2.385 -7.578) 8.020 5.843 ( 2.094 3.572 1.440) 4.384 5.926 ( 2.860 5.331 -6.794) 9.097 5.947 ( -2.290 -4.446 0.599) 5.037 6.092 ( -1.066 0.800 2.302) 2.660 6.107 ( -0.188 0.486 -0.235) 0.572 6.139 ( -2.951 -7.782 -3.747) 9.127 6.416 ( -0.916 -1.797 -5.911) 6.246 6.478 ( -0.762 -1.294 -7.991) 8.131 6.899 ( -1.071 -2.482 0.826) 2.827 6.936 ( -1.800 -2.058 0.246) 2.745 7.000 ( 0.202 0.435 1.364) 1.446 7.057 ( 1.319 1.269 1.498) 2.365 7.115 ( 0.245 1.915 1.162) 2.253 7.128 ( 1.160 1.023 -0.636) 1.673 9.683 ( -1.597 -2.348 3.460) 4.476 9.756 ( 1.715 -0.293 4.448) 4.776 9.794 ( -1.635 0.932 6.249) 6.526 9.906 ( -0.101 -0.962 -1.267) 1.594 10.068 ( 2.770 2.751 -1.215) 4.089 10.130 ( -1.571 -0.167 2.088) 2.618 10.225 ( -0.377 -0.969 3.965) 4.099 10.239 ( 0.238 0.024 4.491) 4.498 10.561 ( -0.696 -1.057 -5.970) 6.103 10.633 ( 0.852 1.446 -3.174) 3.590 10.660 ( 1.003 1.625 -3.636) 4.106 10.729 ( -4.142 -7.137 -6.841) 10.719 11.020 ( 0.696 2.149 1.109) 2.516 11.027 ( 1.631 2.085 1.069) 2.855 11.094 ( 0.544 1.065 0.446) 1.276 11.140 ( 2.222 3.514 0.013) 4.157 11.395 ( -0.858 -1.400 6.132) 6.348 11.467 ( 0.902 1.643 6.612) 6.873 11.563 ( -1.370 -3.120 0.824) 3.505 11.629 ( -4.204 -6.685 -1.850) 8.111 11.858 ( -2.681 -4.479 -1.809) 5.525 11.925 ( -0.491 -1.018 -8.054) 8.133 12.350 ( 0.248 0.421 3.735) 3.766 12.666 ( 0.369 0.518 8.589) 8.612 12.763 ( -3.963 -6.604 -5.168) 9.275 13.047 ( 1.193 2.024 2.009) 3.091 13.134 ( 2.189 0.626 -1.853) 2.936 13.142 ( -0.172 2.865 -3.731) 4.707 13.301 ( 2.334 3.982 -1.905) 4.993 13.338 ( 0.611 1.046 -1.314) 1.787 22.713 ( -1.271 -2.537 0.773) 2.941 22.732 ( -0.378 -0.644 0.648) 0.989 22.756 ( -0.803 -0.626 0.161) 1.031 22.849 ( 0.872 2.956 -2.016) 3.683 22.866 ( 0.544 -1.712 -4.161) 4.532 22.952 ( 0.149 1.045 -4.609) 4.729 23.190 ( 0.634 2.221 1.214) 2.609 23.200 ( 1.590 0.603 0.940) 1.943 23.260 ( 1.602 4.308 0.212) 4.601 23.284 ( 2.777 4.379 0.772) 5.243 23.572 ( -3.016 -2.304 5.697) 6.846 23.597 ( -0.405 -4.724 5.281) 7.097 23.628 ( 0.018 -0.256 7.080) 7.085 23.667 ( -0.241 1.089 5.759) 5.866 23.735 ( 0.379 0.413 3.178) 3.227 23.873 ( 0.173 0.327 1.186) 1.242 23.914 ( -1.201 -2.297 -0.544) 2.649 23.936 ( -0.943 -1.352 -0.416) 1.700 23.978 ( -1.216 -0.552 0.906) 1.614 23.993 ( 1.111 -0.094 -0.430) 1.195 24.047 ( -0.513 -0.427 2.132) 2.234 24.269 ( 3.727 6.374 -3.837) 8.321 24.662 ( -1.483 -2.507 -4.677) 5.509 24.769 ( -1.614 -2.835 -7.620) 8.289 ======================= Grid point 95 (22/32) ======================= q-point: ( 0.33 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 3.410 7.312 7.373) 10.930 1.409 ( -0.967 -1.979 5.141) 5.592 1.572 ( 0.928 -3.272 4.633) 5.747 1.662 ( -3.165 -0.594 4.952) 5.907 1.840 ( -1.450 2.104 4.699) 5.349 1.857 ( 3.441 0.143 7.084) 7.877 1.960 ( 1.470 2.121 7.815) 8.230 2.042 ( 1.132 -1.202 -1.810) 2.450 2.174 ( -2.137 0.138 5.035) 5.472 2.263 ( -5.232 -4.733 2.997) 7.665 2.295 ( -4.228 -5.547 6.960) 9.854 2.367 ( 6.977 -4.758 1.342) 8.551 2.455 ( -0.969 -0.489 7.182) 7.263 2.541 ( -0.699 5.240 -2.031) 5.663 2.607 ( 2.471 2.379 0.180) 3.435 2.663 ( -4.024 1.746 -2.248) 4.929 2.743 ( 1.483 0.857 -2.006) 2.638 2.867 ( 2.869 2.316 4.004) 5.443 2.904 ( 0.856 2.440 5.522) 6.098 2.939 ( 4.451 5.329 17.436) 18.768 3.022 ( 2.011 -3.267 -3.116) 4.942 3.105 ( -5.062 -0.093 11.049) 12.153 3.166 ( -0.495 0.147 9.817) 9.831 3.243 ( 0.074 5.029 -5.142) 7.192 3.277 ( 10.836 1.397 7.918) 13.494 3.382 ( -7.413 1.218 10.681) 13.058 3.562 ( 4.406 7.173 -0.896) 8.466 3.633 ( 3.582 -0.163 9.089) 9.771 3.706 ( -8.397 2.419 2.943) 9.220 3.757 ( 2.506 -4.694 8.578) 10.095 3.806 ( -2.315 0.193 4.589) 5.143 3.891 ( 0.435 -4.150 3.032) 5.158 3.985 ( 3.002 -1.666 -2.366) 4.170 4.024 ( 1.925 -1.228 -0.203) 2.292 4.085 ( -4.091 -0.182 0.551) 4.132 4.110 ( 1.735 4.191 -3.777) 5.903 4.157 ( 0.300 -3.292 2.549) 4.174 4.200 ( -1.818 2.403 5.891) 6.617 4.265 ( -4.132 -0.311 4.073) 5.810 4.335 ( -1.122 -1.217 -0.329) 1.688 4.432 ( 0.055 -3.137 1.958) 3.699 4.529 ( 2.937 -9.271 2.281) 9.989 4.592 ( -2.926 -3.379 -4.329) 6.223 4.627 ( -0.007 2.376 2.029) 3.124 4.660 ( 3.152 2.267 -0.217) 3.889 4.732 ( 0.086 -2.217 -2.753) 3.535 4.818 ( -1.732 1.648 -2.053) 3.151 4.909 ( 2.800 0.880 -4.705) 5.545 5.001 ( -2.084 3.487 -11.015) 11.740 5.052 ( -1.968 0.366 -1.444) 2.468 5.076 ( 1.172 1.263 0.870) 1.930 5.103 ( -1.414 -1.166 0.909) 2.046 5.123 ( 0.659 3.317 -9.093) 9.701 5.292 ( -2.119 1.152 -6.592) 7.019 5.324 ( 3.379 -3.397 -5.116) 7.009 5.428 ( -0.134 3.556 -6.808) 7.682 5.559 ( 7.132 3.715 -5.027) 9.483 5.668 ( -1.546 -2.017 -8.106) 8.495 5.855 ( -2.404 -3.033 -4.386) 5.850 5.897 ( 1.985 0.190 3.825) 4.313 5.926 ( -5.795 -4.590 -4.181) 8.493 6.021 ( 1.729 4.013 -2.736) 5.155 6.106 ( 0.454 -1.515 -0.550) 1.675 6.206 ( 2.120 5.615 -3.265) 6.832 6.370 ( -1.483 -2.770 -5.266) 6.132 6.447 ( -1.009 -1.108 -8.619) 8.748 6.876 ( 0.668 -1.257 0.922) 1.696 6.887 ( -1.392 -1.715 1.086) 2.461 7.005 ( 0.050 0.231 1.435) 1.454 7.087 ( -0.281 2.138 1.088) 2.416 7.121 ( -0.414 0.975 0.917) 1.401 7.157 ( 1.420 -0.648 1.103) 1.911 9.648 ( 0.118 -2.167 2.896) 3.619 9.755 ( -2.607 2.418 4.676) 5.874 9.799 ( 1.738 -0.408 6.376) 6.621 9.892 ( 0.663 -2.690 -1.756) 3.280 10.083 ( -2.516 1.944 -0.588) 3.233 10.127 ( 1.658 -0.870 1.529) 2.417 10.200 ( -0.364 -1.544 4.292) 4.576 10.313 ( 2.649 5.663 2.043) 6.577 10.545 ( 0.703 -1.913 -5.286) 5.665 10.585 ( -3.869 -5.814 -4.219) 8.159 10.659 ( 0.471 0.719 -3.523) 3.627 10.676 ( -0.143 0.347 -4.630) 4.645 11.050 ( -0.210 2.971 2.208) 3.707 11.064 ( -0.764 2.620 1.858) 3.301 11.122 ( 1.884 0.065 1.793) 2.601 11.232 ( 4.636 3.256 2.059) 6.028 11.340 ( -3.408 -3.080 3.019) 5.497 11.455 ( -0.562 -1.286 5.546) 5.721 11.515 ( -3.186 -3.073 -2.776) 5.225 11.587 ( 3.141 2.330 3.034) 4.950 11.752 ( -3.299 -4.865 3.529) 6.856 11.909 ( -0.180 -0.771 -8.974) 9.009 12.413 ( 2.452 4.484 -2.831) 5.842 12.632 ( -3.481 -5.052 -4.649) 7.697 12.680 ( 0.583 -0.454 7.628) 7.664 13.075 ( 0.125 1.595 3.137) 3.521 13.141 ( 0.083 -0.784 -0.188) 0.810 13.182 ( 0.910 1.494 -5.021) 5.317 13.346 ( 0.329 1.223 -1.580) 2.025 13.358 ( 0.665 0.462 -2.242) 2.384 22.679 ( 0.168 -2.280 0.802) 2.423 22.725 ( -0.298 0.230 0.457) 0.592 22.743 ( 0.119 -0.774 0.441) 0.899 22.840 ( -1.054 0.634 -4.210) 4.386 22.904 ( 0.483 2.093 -3.579) 4.174 22.955 ( -0.654 1.179 -4.475) 4.674 23.214 ( 0.278 0.331 2.234) 2.275 23.235 ( 2.324 -0.122 1.552) 2.797 23.326 ( 1.053 2.272 2.503) 3.541 23.349 ( 1.515 2.637 1.967) 3.622 23.491 ( -2.506 -1.935 4.805) 5.755 23.545 ( -0.382 -4.612 3.770) 5.969 23.626 ( -0.095 -0.080 8.638) 8.639 23.679 ( -0.787 2.652 5.161) 5.856 23.747 ( 0.979 -0.541 4.059) 4.210 23.863 ( -0.594 -0.986 1.895) 2.217 23.894 ( -0.000 0.080 -0.229) 0.243 23.913 ( -0.309 -1.046 -0.630) 1.260 23.973 ( -0.374 1.345 -0.614) 1.526 24.009 ( 0.745 -0.110 0.133) 0.765 24.030 ( -0.589 -0.640 0.637) 1.078 24.379 ( 2.777 3.421 -7.514) 8.711 24.613 ( -2.356 -0.081 -3.196) 3.971 24.718 ( -0.249 -3.350 -6.594) 7.400 ======================= Grid point 96 (23/32) ======================= q-point: (-0.50 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( -7.666 1.027 7.412) 10.713 1.432 ( 2.611 -3.615 5.431) 7.027 1.541 ( -0.704 5.190 6.862) 8.632 1.645 ( 4.424 -3.226 0.762) 5.528 1.813 ( -5.400 4.014 9.497) 11.639 1.944 ( 4.533 -5.446 4.962) 8.651 2.003 ( -2.307 -0.356 1.818) 2.959 2.049 ( -0.692 -4.281 2.178) 4.853 2.115 ( 3.096 2.524 3.802) 5.515 2.190 ( 4.109 6.255 6.844) 10.142 2.292 ( 4.659 -3.727 4.716) 7.605 2.388 ( -7.782 6.120 6.164) 11.662 2.462 ( 7.205 -7.152 3.022) 10.592 2.539 ( -2.806 -1.145 -0.258) 3.042 2.610 ( 1.114 2.413 -4.417) 5.155 2.733 ( 3.395 2.884 -3.621) 5.740 2.784 ( -3.942 -4.893 -0.196) 6.286 2.810 ( -1.104 3.115 6.051) 6.894 2.877 ( -6.448 0.141 7.852) 10.161 2.946 ( -3.266 -0.668 -3.279) 4.676 2.980 ( -5.072 -2.153 16.366) 17.269 3.096 ( 1.189 4.746 11.881) 12.849 3.185 ( 2.467 -0.506 8.302) 8.676 3.245 ( -6.172 -3.324 7.553) 10.305 3.269 ( -2.713 0.198 -2.296) 3.560 3.457 ( 4.869 0.933 6.718) 8.349 3.561 ( -10.142 -0.588 -3.990) 10.915 3.578 ( -0.871 3.160 14.369) 14.739 3.683 ( -1.264 1.495 -0.678) 2.072 3.745 ( 1.964 0.518 12.672) 12.834 3.860 ( 6.046 -0.823 0.694) 6.141 3.908 ( 1.773 -1.172 3.916) 4.456 3.974 ( -1.864 -4.426 -1.383) 4.998 4.010 ( 1.289 -1.672 0.329) 2.137 4.077 ( 0.485 4.108 0.882) 4.229 4.122 ( -3.660 -0.232 -1.354) 3.909 4.169 ( 3.886 -1.952 2.362) 4.949 4.219 ( 2.284 1.238 3.459) 4.326 4.279 ( 0.680 5.220 5.451) 7.577 4.328 ( -0.826 2.893 1.788) 3.500 4.393 ( 2.237 -2.727 -1.530) 3.845 4.441 ( 1.598 -4.376 1.740) 4.973 4.616 ( 0.734 -0.395 -5.348) 5.412 4.648 ( -0.164 0.298 1.265) 1.310 4.711 ( 2.382 -3.791 0.788) 4.546 4.742 ( 5.148 -3.096 -1.125) 6.112 4.824 ( -0.265 3.858 -1.415) 4.118 4.869 ( -4.105 0.197 -9.545) 10.392 5.019 ( -0.292 0.413 -5.294) 5.318 5.025 ( -3.880 2.353 -0.374) 4.553 5.083 ( 0.270 -0.342 -0.851) 0.956 5.114 ( -0.214 1.414 -0.641) 1.567 5.169 ( 1.958 1.750 -6.805) 7.294 5.238 ( -1.575 -0.324 -7.869) 8.032 5.342 ( -0.537 -1.654 -7.353) 7.556 5.438 ( -1.552 0.895 -5.713) 5.987 5.525 ( -7.284 -2.763 -3.733) 8.638 5.680 ( 1.856 -0.514 -9.047) 9.250 5.869 ( 1.251 0.239 0.637) 1.424 5.877 ( 2.990 -0.323 -1.788) 3.499 5.931 ( 4.140 1.649 -3.973) 5.970 6.052 ( -2.677 -0.329 -2.403) 3.612 6.083 ( 1.020 -0.483 -0.861) 1.420 6.206 ( -6.192 0.919 -2.836) 6.873 6.367 ( 3.078 0.006 -5.129) 5.982 6.449 ( 1.509 0.263 -8.625) 8.760 6.869 ( 0.756 -0.539 1.206) 1.522 6.896 ( 2.349 -0.388 0.675) 2.475 7.006 ( -0.192 0.056 1.459) 1.473 7.081 ( -2.042 1.374 1.088) 2.691 7.126 ( -0.418 1.078 1.397) 1.813 7.155 ( -0.235 -1.764 0.729) 1.923 9.649 ( 1.941 -1.260 2.878) 3.693 9.745 ( -1.439 2.882 4.864) 5.834 9.813 ( 0.334 -1.052 6.899) 6.987 9.886 ( 1.759 -1.969 -2.491) 3.630 10.073 ( -1.264 2.681 0.044) 2.964 10.138 ( 0.867 -1.377 0.570) 1.724 10.197 ( 1.328 -0.404 4.730) 4.929 10.314 ( -6.298 0.488 2.109) 6.660 10.539 ( 1.928 -1.166 -5.482) 5.927 10.591 ( 6.540 0.030 -4.162) 7.752 10.661 ( -0.889 -0.256 -4.150) 4.252 10.673 ( -0.338 0.548 -3.996) 4.047 11.054 ( -2.443 1.862 1.782) 3.551 11.063 ( -1.748 1.748 2.329) 3.396 11.120 ( -1.084 -1.566 1.789) 2.613 11.230 ( -5.061 -2.280 1.931) 5.878 11.343 ( 4.240 1.243 3.290) 5.508 11.460 ( 1.808 -0.446 5.042) 5.375 11.500 ( 2.651 1.507 -1.221) 3.285 11.596 ( -2.451 -1.519 1.627) 3.311 11.752 ( 5.958 0.432 3.795) 7.077 11.909 ( 0.699 -0.212 -9.061) 9.091 12.413 ( -5.112 0.120 -2.832) 5.845 12.631 ( 5.902 0.490 -4.360) 7.354 12.682 ( 0.357 -0.747 7.327) 7.373 13.076 ( -1.423 0.692 3.108) 3.488 13.136 ( 0.180 -0.351 -0.522) 0.655 13.186 ( -1.319 -0.156 -4.614) 4.802 13.346 ( -1.242 0.345 -1.841) 2.247 13.357 ( -0.742 -0.353 -2.019) 2.180 22.679 ( 1.832 -1.256 0.799) 2.361 22.725 ( -0.064 0.361 0.621) 0.721 22.746 ( 0.852 -0.600 0.257) 1.073 22.840 ( 0.064 1.297 -4.280) 4.473 22.898 ( -2.587 0.794 -3.382) 4.332 22.959 ( -0.411 1.017 -4.571) 4.701 23.211 ( -0.518 -0.131 2.073) 2.141 23.238 ( -1.175 -2.173 1.584) 2.934 23.309 ( -2.373 0.813 2.999) 3.910 23.370 ( -3.176 -0.609 1.446) 3.543 23.497 ( 4.029 1.697 4.840) 6.522 23.532 ( 2.985 -2.136 3.802) 5.285 23.625 ( 0.040 0.081 8.816) 8.817 23.683 ( -1.451 1.857 4.947) 5.479 23.746 ( -0.095 -1.149 4.207) 4.362 23.863 ( 1.139 0.022 1.855) 2.177 23.894 ( -0.072 0.026 -0.138) 0.157 23.914 ( 1.141 -0.273 -0.743) 1.389 23.976 ( -0.830 1.096 -0.341) 1.417 24.002 ( -0.547 -0.584 -0.353) 0.874 24.034 ( 0.943 -0.013 0.872) 1.285 24.378 ( -4.384 -0.675 -7.468) 8.686 24.614 ( 1.277 1.988 -3.285) 4.047 24.718 ( 3.010 -1.462 -6.548) 7.354 ======================= Grid point 101 (24/32) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( -0.473 -0.947 2.886) 3.074 1.377 ( 0.473 0.947 2.886) 3.074 1.412 ( -0.000 -0.000 5.686) 5.686 1.688 ( 0.000 -0.000 -1.093) 1.093 1.916 ( -2.408 -4.816 6.068) 8.112 1.916 ( 2.408 4.816 6.068) 8.112 1.932 ( -0.000 -0.000 7.707) 7.707 2.128 ( -1.760 -3.521 3.376) 5.186 2.128 ( 1.760 3.521 3.376) 5.186 2.150 ( -0.000 0.000 8.010) 8.010 2.244 ( -2.541 -5.082 2.518) 6.215 2.244 ( 2.541 5.082 2.518) 6.215 2.477 ( -0.000 -0.000 8.476) 8.476 2.598 ( -0.000 -0.000 -0.967) 0.967 2.675 ( -1.677 -3.354 -5.113) 6.341 2.675 ( 1.677 3.354 -5.113) 6.341 2.743 ( -0.000 -0.000 0.769) 0.769 2.908 ( -2.308 -4.617 -0.840) 5.230 2.908 ( 2.308 4.617 -0.840) 5.230 2.938 ( -0.000 -0.000 12.635) 12.635 3.037 ( -1.507 -3.014 11.360) 11.849 3.037 ( 1.507 3.014 11.360) 11.849 3.277 ( -0.000 0.000 12.333) 12.333 3.297 ( -2.464 -4.927 6.087) 8.209 3.297 ( 2.464 4.927 6.087) 8.209 3.362 ( -0.000 -0.000 4.477) 4.477 3.639 ( -2.003 -4.006 12.679) 13.447 3.639 ( 2.003 4.006 12.679) 13.447 3.725 ( 0.000 -0.000 -11.970) 11.970 3.737 ( -2.510 -5.021 3.862) 6.814 3.737 ( 2.510 5.021 3.862) 6.814 3.918 ( -1.631 -3.262 2.436) 4.386 3.918 ( 1.631 3.262 2.436) 4.386 4.059 ( -1.878 -3.756 0.853) 4.285 4.059 ( 1.878 3.756 0.853) 4.285 4.106 ( -0.000 0.000 0.315) 0.315 4.210 ( 0.000 0.000 -7.358) 7.358 4.218 ( -0.767 -1.534 2.910) 3.377 4.218 ( 0.767 1.534 2.910) 3.377 4.372 ( -1.865 -3.731 5.882) 7.211 4.372 ( 1.865 3.731 5.882) 7.211 4.400 ( 0.000 -0.000 2.199) 2.199 4.540 ( -0.000 -0.000 -6.281) 6.281 4.662 ( -0.000 0.000 4.222) 4.222 4.691 ( -0.277 -0.554 -0.543) 0.824 4.691 ( 0.277 0.554 -0.543) 0.824 4.890 ( -1.485 -2.969 -2.477) 4.142 4.890 ( 1.485 2.969 -2.477) 4.142 5.034 ( -0.568 -1.136 -8.563) 8.657 5.034 ( 0.568 1.136 -8.563) 8.657 5.043 ( -0.000 -0.000 6.880) 6.880 5.146 ( -0.000 -0.000 -6.543) 6.543 5.203 ( -0.000 -0.000 -6.016) 6.016 5.271 ( -1.027 -2.053 -6.040) 6.462 5.271 ( 1.027 2.053 -6.040) 6.462 5.547 ( -3.039 -6.078 -9.071) 11.334 5.547 ( 3.039 6.078 -9.071) 11.334 5.607 ( -0.000 -0.000 -2.999) 2.999 5.861 ( -0.848 -1.696 -6.395) 6.670 5.861 ( 0.848 1.696 -6.395) 6.670 5.891 ( -0.000 -0.000 6.599) 6.599 6.079 ( -0.423 -0.845 -0.915) 1.316 6.079 ( 0.423 0.845 -0.915) 1.316 6.304 ( -1.895 -3.790 -4.598) 6.253 6.304 ( 1.895 3.790 -4.598) 6.253 6.433 ( -0.000 -0.000 -9.657) 9.657 6.866 ( -0.261 -0.523 1.096) 1.242 6.866 ( 0.261 0.523 1.096) 1.242 7.007 ( -0.000 -0.000 1.728) 1.728 7.121 ( -0.000 0.000 1.254) 1.254 7.135 ( -0.233 -0.467 0.998) 1.126 7.135 ( 0.233 0.467 0.998) 1.126 9.626 ( -0.000 -0.000 2.553) 2.553 9.791 ( -0.625 -1.250 6.708) 6.851 9.791 ( 0.625 1.250 6.708) 6.851 9.855 ( -0.000 -0.000 -3.721) 3.721 10.111 ( -0.576 -1.153 -0.046) 1.290 10.111 ( 0.576 1.153 -0.046) 1.290 10.180 ( -0.000 -0.000 6.103) 6.103 10.440 ( -3.212 -6.424 -1.085) 7.264 10.440 ( 3.212 6.424 -1.085) 7.264 10.542 ( -0.000 -0.000 -5.598) 5.598 10.673 ( -0.235 -0.469 -4.419) 4.450 10.673 ( 0.235 0.469 -4.419) 4.450 11.098 ( 0.000 -0.000 3.229) 3.229 11.104 ( -0.753 -1.506 2.240) 2.803 11.104 ( 0.753 1.506 2.240) 2.803 11.285 ( -1.134 -2.269 2.382) 3.479 11.285 ( 1.134 2.269 2.382) 3.479 11.441 ( -0.000 -0.000 5.790) 5.790 11.476 ( -0.000 -0.000 -6.133) 6.133 11.658 ( -2.081 -4.163 4.944) 6.790 11.658 ( 2.081 4.163 4.944) 6.790 11.901 ( -0.000 -0.000 -9.251) 9.251 12.517 ( -2.799 -5.599 -5.319) 8.214 12.517 ( 2.799 5.599 -5.319) 8.214 12.681 ( -0.000 -0.000 9.023) 9.023 13.111 ( -0.871 -1.742 2.676) 3.310 13.111 ( 0.871 1.742 2.676) 3.310 13.200 ( -0.000 -0.000 -7.330) 7.330 13.360 ( -0.108 -0.216 -1.824) 1.840 13.360 ( 0.108 0.216 -1.824) 1.840 22.656 ( -0.000 -0.000 0.840) 0.840 22.732 ( -0.229 -0.459 0.507) 0.721 22.732 ( 0.229 0.459 0.507) 0.721 22.838 ( -0.000 -0.000 -5.424) 5.424 22.953 ( -0.792 -1.584 -3.985) 4.361 22.953 ( 0.792 1.584 -3.985) 4.361 23.226 ( -0.430 -0.859 2.669) 2.836 23.226 ( 0.430 0.859 2.669) 2.836 23.324 ( -0.000 -0.000 4.321) 4.321 23.417 ( -0.000 -0.000 0.123) 0.123 23.473 ( -0.169 -0.338 4.124) 4.141 23.473 ( 0.169 0.338 4.124) 4.141 23.626 ( -0.000 -0.000 9.185) 9.185 23.724 ( -0.844 -1.687 4.782) 5.141 23.724 ( 0.844 1.687 4.782) 5.141 23.851 ( -0.000 -0.000 1.899) 1.899 23.899 ( -0.210 -0.421 -0.473) 0.667 23.899 ( 0.210 0.421 -0.473) 0.667 24.000 ( -0.460 -0.920 -0.103) 1.034 24.000 ( 0.460 0.920 -0.103) 1.034 24.021 ( 0.000 -0.000 -0.158) 0.158 24.413 ( 0.000 -0.000 -9.387) 9.387 24.648 ( -1.536 -3.071 -4.150) 5.386 24.648 ( 1.536 3.071 -4.150) 5.386 ======================= Grid point 129 (25/32) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 0.000 -0.000 16.984) 16.984 1.458 ( 0.000 0.000 16.984) 16.984 1.718 ( -0.000 0.000 -10.236) 10.236 1.718 ( -0.000 0.000 -10.236) 10.236 1.954 ( 0.000 -0.000 15.339) 15.339 1.954 ( -0.000 0.000 15.339) 15.339 2.291 ( -0.000 0.000 4.131) 4.131 2.297 ( 0.000 0.000 -17.422) 17.422 2.297 ( -0.000 -0.000 -17.422) 17.422 2.335 ( 0.000 0.000 1.446) 1.446 2.431 ( 0.000 0.000 7.713) 7.713 2.431 ( 0.000 0.000 7.713) 7.713 2.450 ( 0.000 0.000 3.257) 3.257 2.450 ( -0.000 0.000 3.257) 3.257 2.649 ( 0.000 -0.000 7.960) 7.960 2.690 ( 0.000 0.000 2.290) 2.290 2.702 ( 0.000 0.000 3.286) 3.286 2.702 ( -0.000 0.000 3.286) 3.286 2.810 ( -0.000 0.000 -5.225) 5.225 2.810 ( -0.000 0.000 -5.225) 5.225 3.039 ( -0.000 -0.000 14.514) 14.514 3.218 ( 0.000 0.000 -1.006) 1.006 3.218 ( 0.000 0.000 -1.006) 1.006 3.241 ( 0.000 0.000 -8.341) 8.341 3.252 ( 0.000 0.000 -3.842) 3.842 3.252 ( -0.000 0.000 -3.842) 3.842 3.344 ( -0.000 0.000 33.173) 33.173 3.670 ( -0.000 -0.000 6.422) 6.422 3.692 ( -0.000 0.000 5.481) 5.481 3.830 ( 0.000 0.000 1.243) 1.243 3.940 ( 0.000 0.000 -6.911) 6.911 3.944 ( 0.000 0.000 3.374) 3.374 3.944 ( -0.000 -0.000 3.374) 3.374 3.950 ( 0.000 -0.000 2.451) 2.451 3.950 ( 0.000 -0.000 2.451) 2.451 4.086 ( 0.000 0.000 -30.193) 30.193 4.448 ( -0.000 0.000 8.335) 8.335 4.466 ( 0.000 0.000 0.435) 0.435 4.466 ( 0.000 -0.000 0.435) 0.435 4.503 ( -0.000 0.000 -1.295) 1.295 4.503 ( 0.000 0.000 -1.295) 1.295 4.531 ( 0.000 0.000 -5.327) 5.327 4.564 ( 0.000 0.000 5.337) 5.337 4.564 ( 0.000 -0.000 5.337) 5.337 4.698 ( 0.000 0.000 -2.696) 2.696 4.698 ( 0.000 0.000 -2.696) 2.696 4.707 ( 0.000 0.000 2.449) 2.449 4.785 ( -0.000 0.000 -2.477) 2.477 4.828 ( -0.000 0.000 -3.087) 3.087 4.828 ( 0.000 0.000 -3.087) 3.087 4.867 ( 0.000 -0.000 -4.220) 4.220 4.867 ( 0.000 0.000 -4.220) 4.220 5.134 ( 0.000 0.000 8.636) 8.636 5.369 ( 0.000 0.000 -12.362) 12.362 5.374 ( 0.000 -0.000 4.112) 4.112 5.374 ( -0.000 0.000 4.112) 4.112 5.439 ( -0.000 0.000 -2.617) 2.617 5.439 ( 0.000 0.000 -2.617) 2.617 5.673 ( 0.000 -0.000 -2.665) 2.665 5.683 ( 0.000 0.000 -2.341) 2.341 6.110 ( 0.000 0.000 4.592) 4.592 6.193 ( 0.000 0.000 7.066) 7.066 6.193 ( 0.000 0.000 7.066) 7.066 6.271 ( 0.000 0.000 -10.338) 10.338 6.325 ( 0.000 0.000 -6.219) 6.219 6.325 ( 0.000 0.000 -6.219) 6.219 7.003 ( 0.000 0.000 0.152) 0.152 7.017 ( 0.000 0.000 1.692) 1.692 7.017 ( 0.000 0.000 1.692) 1.692 7.018 ( 0.000 -0.000 -1.765) 1.765 7.042 ( 0.000 0.000 -0.613) 0.613 7.042 ( 0.000 -0.000 -0.613) 0.613 9.816 ( 0.000 0.000 3.634) 3.634 9.816 ( -0.000 -0.000 3.634) 3.634 9.875 ( 0.000 -0.000 -2.209) 2.209 9.875 ( 0.000 -0.000 -2.209) 2.209 10.080 ( 0.000 -0.000 10.231) 10.231 10.199 ( 0.000 -0.000 -1.581) 1.581 10.350 ( 0.000 0.000 4.697) 4.697 10.350 ( 0.000 0.000 4.697) 4.697 10.462 ( -0.000 -0.000 -6.265) 6.265 10.462 ( -0.000 0.000 -6.265) 6.265 10.596 ( 0.000 0.000 1.697) 1.697 10.698 ( 0.000 -0.000 -8.799) 8.799 11.003 ( 0.000 0.000 1.870) 1.870 11.003 ( 0.000 0.000 1.870) 1.870 11.042 ( -0.000 0.000 -1.765) 1.765 11.042 ( 0.000 0.000 -1.765) 1.765 11.552 ( -0.000 -0.000 7.793) 7.793 11.552 ( -0.000 -0.000 7.793) 7.793 11.702 ( 0.000 0.000 2.628) 2.628 11.724 ( 0.000 0.000 -9.513) 9.513 11.724 ( 0.000 -0.000 -9.513) 9.513 11.763 ( -0.000 0.000 -3.463) 3.463 12.811 ( 0.000 -0.000 7.787) 7.787 12.811 ( -0.000 0.000 7.787) 7.787 12.871 ( 0.000 -0.000 2.285) 2.285 12.911 ( 0.000 0.000 -1.654) 1.654 12.958 ( 0.000 0.000 -6.936) 6.936 12.958 ( 0.000 -0.000 -6.936) 6.936 13.230 ( 0.000 0.000 3.757) 3.757 13.287 ( 0.000 0.000 -2.039) 2.039 22.771 ( -0.000 0.000 0.169) 0.169 22.782 ( -0.000 0.000 -0.733) 0.733 22.802 ( 0.000 0.000 1.593) 1.593 22.802 ( 0.000 0.000 1.593) 1.593 22.842 ( 0.000 0.000 -2.402) 2.402 22.842 ( -0.000 -0.000 -2.402) 2.402 23.140 ( -0.000 0.000 0.074) 0.074 23.140 ( -0.000 -0.000 0.074) 0.074 23.148 ( -0.000 0.000 -0.668) 0.668 23.148 ( 0.000 0.000 -0.668) 0.668 23.732 ( 0.000 0.000 4.965) 4.965 23.746 ( 0.000 -0.000 3.772) 3.772 23.746 ( 0.000 0.000 3.772) 3.772 23.765 ( 0.000 -0.000 1.267) 1.267 23.765 ( -0.000 0.000 1.267) 1.267 23.823 ( 0.000 -0.000 -3.985) 3.985 23.981 ( -0.000 0.000 1.193) 1.193 23.981 ( 0.000 0.000 1.193) 1.193 24.023 ( -0.000 0.000 -2.366) 2.366 24.023 ( 0.000 0.000 -2.366) 2.366 24.075 ( 0.000 0.000 4.228) 4.228 24.115 ( -0.000 0.000 1.009) 1.009 24.654 ( 0.000 0.000 -2.232) 2.232 24.677 ( 0.000 0.000 -5.085) 5.085 ======================= Grid point 130 (26/32) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( -0.613 -0.769 16.762) 16.791 1.525 ( 4.739 3.222 15.874) 16.877 1.691 ( -1.259 -2.639 -6.580) 7.201 1.732 ( -0.831 2.234 -5.162) 5.686 1.929 ( -0.173 -1.726 6.801) 7.019 2.001 ( 0.397 1.283 7.806) 7.921 2.091 ( -7.783 -5.871 -5.972) 11.432 2.187 ( -9.345 -1.814 -7.150) 11.906 2.278 ( -4.112 -5.464 6.975) 9.768 2.379 ( 2.046 -4.849 -0.087) 5.264 2.412 ( -2.158 5.029 0.273) 5.479 2.435 ( 2.403 -2.697 3.959) 5.359 2.437 ( 0.011 6.163 2.462) 6.636 2.453 ( 5.049 0.063 0.037) 5.049 2.672 ( -2.660 5.197 0.399) 5.851 2.700 ( -4.235 1.434 0.218) 4.476 2.721 ( 4.186 -5.534 2.751) 7.464 2.769 ( 2.567 -0.852 -2.698) 3.820 2.863 ( -1.364 3.263 1.281) 3.761 2.919 ( 8.797 -1.714 3.267) 9.539 2.980 ( 4.732 6.125 0.493) 7.755 3.069 ( -5.071 -2.434 -6.372) 8.499 3.203 ( 0.398 -0.852 0.707) 1.177 3.247 ( 1.150 1.793 -2.765) 3.491 3.304 ( 4.491 2.542 24.199) 24.743 3.433 ( 8.642 4.461 0.080) 9.726 3.485 ( 7.950 4.562 12.166) 15.232 3.648 ( -5.471 -3.221 6.096) 8.802 3.750 ( 5.491 3.533 6.217) 9.015 3.806 ( -3.912 -0.432 -3.980) 5.598 3.832 ( 2.131 -1.140 -0.678) 2.510 3.963 ( 2.841 -1.736 1.219) 3.545 3.983 ( 1.245 5.604 2.420) 6.230 4.009 ( 1.404 0.521 -1.044) 1.826 4.093 ( 6.430 2.568 1.889) 7.177 4.155 ( 5.863 3.738 -19.622) 20.817 4.271 ( -8.726 -4.856 4.400) 10.913 4.370 ( -3.414 -1.988 -3.779) 5.467 4.419 ( -5.974 -3.974 1.291) 7.290 4.436 ( -2.820 -3.472 -1.837) 4.836 4.454 ( -3.499 -0.284 4.359) 5.598 4.528 ( -1.364 -2.658 3.726) 4.776 4.551 ( -3.198 1.228 -5.129) 6.168 4.618 ( -0.133 0.896 2.727) 2.873 4.678 ( -1.335 -1.606 -6.753) 7.069 4.704 ( -0.989 0.320 -0.646) 1.224 4.738 ( 2.370 -1.938 1.966) 3.639 4.763 ( 3.412 3.066 2.044) 5.021 4.856 ( -0.599 1.028 -2.898) 3.133 4.897 ( 6.818 2.223 -3.782) 8.107 4.943 ( 4.092 3.600 -3.450) 6.451 4.978 ( 7.715 3.873 -3.984) 9.508 5.135 ( -0.202 0.006 9.192) 9.195 5.307 ( -4.817 -2.710 4.013) 6.830 5.347 ( -2.205 -1.611 2.922) 3.999 5.385 ( -2.179 -1.420 -5.689) 6.255 5.396 ( -1.496 0.805 -9.375) 9.528 5.407 ( -1.176 -1.879 -5.007) 5.476 5.741 ( 6.020 3.481 -1.338) 7.082 5.755 ( 5.696 3.278 -1.617) 6.768 6.039 ( -5.987 -3.462 3.177) 7.611 6.164 ( -8.283 -4.798 -7.986) 12.466 6.190 ( -0.342 -0.196 6.422) 6.434 6.196 ( -0.054 -0.023 6.951) 6.951 6.316 ( -0.794 -0.459 -6.216) 6.283 6.338 ( 0.054 0.042 -7.354) 7.354 6.951 ( -2.650 -1.474 0.322) 3.049 6.961 ( -2.157 -1.282 -0.675) 2.599 7.021 ( 0.352 0.121 1.570) 1.613 7.046 ( 0.258 0.275 -0.687) 0.784 7.081 ( 2.834 1.368 0.501) 3.186 7.095 ( 2.744 1.788 -0.442) 3.305 9.798 ( -1.279 -1.101 3.542) 3.924 9.816 ( -0.873 0.191 3.546) 3.656 9.858 ( -0.488 -1.046 -1.436) 1.843 9.882 ( 0.243 0.585 -2.367) 2.451 10.085 ( 0.199 0.131 6.733) 6.737 10.171 ( -1.802 -1.090 -1.338) 2.495 10.335 ( -1.074 -0.636 5.242) 5.388 10.352 ( 0.214 0.173 6.639) 6.645 10.453 ( -0.666 -0.441 -6.366) 6.415 10.496 ( 2.213 1.341 -6.762) 7.240 10.608 ( 0.801 0.444 0.263) 0.953 10.668 ( -2.498 -1.445 -6.450) 7.066 11.021 ( 1.466 0.798 2.027) 2.626 11.025 ( 1.987 1.158 2.115) 3.124 11.060 ( 1.618 0.886 -1.460) 2.353 11.069 ( 2.536 1.550 -1.812) 3.481 11.546 ( -0.783 -0.474 7.401) 7.458 11.574 ( 1.969 1.172 7.774) 8.104 11.654 ( -3.939 -2.275 2.551) 5.215 11.673 ( -4.770 -2.776 -4.370) 7.040 11.733 ( 0.149 0.086 -8.435) 8.436 11.759 ( 0.603 0.355 -8.658) 8.686 12.613 ( -9.631 -5.561 8.935) 14.265 12.764 ( -7.968 -4.562 -6.222) 11.091 12.822 ( 0.880 0.439 7.966) 8.027 12.973 ( 1.167 0.808 -7.055) 7.197 13.024 ( 6.017 3.313 1.791) 7.098 13.066 ( 4.714 2.779 -2.458) 6.000 13.256 ( 2.129 1.229 2.369) 3.414 13.297 ( 0.844 0.488 -1.674) 1.937 22.761 ( -1.528 -0.756 0.464) 1.767 22.764 ( -0.622 -0.510 0.180) 0.824 22.788 ( -0.982 -0.214 0.919) 1.362 22.798 ( -0.476 -0.871 1.127) 1.502 22.830 ( -0.583 0.178 -2.166) 2.250 22.854 ( 0.563 0.074 -3.268) 3.317 23.167 ( 2.315 1.180 0.266) 2.612 23.174 ( 1.987 1.635 -0.499) 2.621 23.193 ( 4.202 1.832 0.240) 4.591 23.201 ( 4.620 2.929 -0.530) 5.496 23.710 ( -1.944 -1.270 3.721) 4.386 23.731 ( -2.197 -0.264 2.908) 3.654 23.742 ( -0.510 -1.631 2.522) 3.046 23.759 ( 0.364 0.854 4.334) 4.432 23.772 ( 0.696 0.252 1.192) 1.403 23.836 ( 0.974 0.553 -3.290) 3.475 23.955 ( -2.499 -1.080 0.817) 2.843 23.967 ( -2.204 -2.252 0.195) 3.157 23.985 ( -0.190 0.680 1.340) 1.515 24.017 ( -0.458 -0.419 -1.032) 1.204 24.107 ( -0.677 -0.454 1.818) 1.992 24.130 ( 3.047 1.803 -1.399) 3.807 24.634 ( -1.678 -0.969 -1.625) 2.529 24.664 ( -1.140 -0.658 -4.976) 5.147 ======================= Grid point 131 (27/32) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( -4.780 -3.449 11.606) 13.017 1.558 ( -8.763 -7.057 -5.018) 12.320 1.627 ( 2.621 4.186 9.488) 10.696 1.734 ( -1.202 2.512 -1.363) 3.100 1.916 ( -0.390 -2.850 4.131) 5.034 1.969 ( 0.935 1.704 6.456) 6.742 2.021 ( 0.325 -0.723 -4.190) 4.264 2.139 ( 5.012 -0.229 -7.340) 8.891 2.236 ( 0.234 -2.693 7.573) 8.041 2.322 ( -2.111 -7.981 0.566) 8.274 2.410 ( -7.675 9.008 8.049) 14.312 2.423 ( 0.660 4.003 4.344) 5.944 2.493 ( 2.446 -0.158 1.077) 2.677 2.524 ( 1.858 2.113 -2.608) 3.837 2.620 ( 0.279 -4.154 -2.489) 4.850 2.658 ( -5.043 -2.821 0.148) 5.780 2.738 ( -2.186 -5.414 -1.652) 6.068 2.749 ( -1.792 4.142 -5.018) 6.749 2.882 ( 4.737 1.846 0.392) 5.099 2.977 ( 2.493 -1.964 -3.578) 4.783 3.055 ( 1.469 4.760 4.315) 6.590 3.193 ( 6.487 6.163 0.796) 8.983 3.266 ( 3.891 1.412 0.003) 4.139 3.315 ( 6.503 0.095 1.511) 6.677 3.384 ( 0.347 1.301 14.606) 14.668 3.504 ( -3.813 -3.937 2.321) 5.952 3.594 ( 4.700 2.998 13.912) 14.987 3.636 ( 6.618 4.596 7.758) 11.185 3.776 ( 1.281 1.382 -6.331) 6.605 3.863 ( 0.908 0.882 -1.501) 1.964 3.874 ( 3.186 0.162 5.603) 6.448 3.977 ( -0.392 -1.536 0.426) 1.641 4.022 ( 1.514 2.279 2.425) 3.656 4.040 ( -0.869 2.800 -0.413) 2.960 4.116 ( -2.291 -3.903 3.927) 5.992 4.133 ( -1.725 -1.615 7.796) 8.147 4.276 ( -3.771 0.871 -1.231) 4.061 4.289 ( -2.740 -2.771 -2.848) 4.827 4.336 ( 5.112 -1.808 -9.095) 10.589 4.434 ( 5.221 0.729 -3.214) 6.174 4.439 ( -1.906 3.408 8.445) 9.304 4.489 ( 0.633 -2.008 0.431) 2.149 4.529 ( -3.403 6.800 -2.302) 7.945 4.600 ( -0.562 -0.504 0.184) 0.777 4.633 ( -3.916 -2.074 3.621) 5.722 4.679 ( -0.245 -1.514 -5.536) 5.744 4.740 ( 0.435 -1.630 -2.086) 2.683 4.823 ( -0.262 -0.726 0.555) 0.951 4.866 ( 2.042 0.244 -5.212) 5.603 4.956 ( -0.866 0.099 -9.636) 9.676 5.051 ( 4.075 -1.659 7.045) 8.306 5.107 ( 3.109 2.611 -1.815) 4.447 5.124 ( -0.476 0.783 2.734) 2.884 5.217 ( -1.823 0.999 4.701) 5.140 5.309 ( 1.782 -3.182 -4.137) 5.515 5.328 ( -4.543 1.713 -0.150) 4.858 5.380 ( 1.996 0.807 -3.867) 4.426 5.418 ( 1.006 0.458 -14.180) 14.223 5.870 ( -5.350 -3.129 -1.531) 6.384 5.879 ( -0.183 0.108 -1.926) 1.937 5.907 ( 5.064 2.767 1.720) 6.021 5.968 ( -3.393 -2.226 -4.918) 6.376 6.167 ( -2.233 -0.848 4.653) 5.230 6.181 ( -1.388 -1.157 4.517) 4.865 6.295 ( -0.850 -0.410 -4.961) 5.050 6.323 ( -1.286 -0.746 -6.610) 6.775 6.909 ( -1.200 -0.485 0.740) 1.491 6.923 ( -1.270 -0.890 -0.600) 1.663 7.027 ( 0.192 -0.036 1.415) 1.428 7.052 ( 0.160 0.140 -0.964) 0.987 7.129 ( 1.690 0.713 1.102) 2.139 7.149 ( 1.810 1.345 -0.720) 2.368 9.764 ( -1.106 -1.505 3.003) 3.536 9.781 ( -2.381 -0.162 2.360) 3.356 9.863 ( 1.531 -0.791 -0.526) 1.802 9.888 ( -0.586 1.096 -1.946) 2.309 10.080 ( -0.565 -0.238 3.952) 3.999 10.146 ( -0.279 -0.425 -1.704) 1.778 10.314 ( -0.731 -0.366 5.547) 5.607 10.359 ( 0.330 0.011 6.109) 6.118 10.445 ( 0.231 0.453 -5.118) 5.143 10.523 ( -0.390 -0.236 -7.632) 7.645 10.613 ( -1.597 -1.027 -1.435) 2.380 10.618 ( 0.046 0.024 -1.496) 1.497 11.054 ( 1.354 0.693 1.893) 2.429 11.066 ( 1.170 0.441 1.142) 1.693 11.123 ( 4.143 2.573 1.246) 5.034 11.160 ( 5.493 3.340 -1.715) 6.653 11.482 ( -5.612 -3.295 3.817) 7.544 11.540 ( -6.534 -3.707 -2.545) 7.932 11.585 ( -1.223 -0.756 5.704) 5.883 11.632 ( 2.786 1.702 6.314) 7.108 11.729 ( 0.116 -0.152 -7.763) 7.766 11.779 ( 0.312 0.306 -7.063) 7.077 12.451 ( -4.568 -2.634 7.079) 8.827 12.599 ( -6.666 -3.845 -7.268) 10.585 12.842 ( 0.887 0.479 8.496) 8.556 13.001 ( 1.117 0.725 -7.386) 7.505 13.109 ( 2.238 1.185 2.283) 3.410 13.145 ( 2.436 1.456 -1.444) 3.184 13.303 ( 1.704 0.982 0.164) 1.973 13.317 ( 0.775 0.455 -1.119) 1.435 22.734 ( -0.978 -0.334 0.993) 1.433 22.744 ( -0.795 -0.848 0.573) 1.296 22.771 ( -0.645 -0.327 0.311) 0.787 22.780 ( -0.563 -0.349 -0.611) 0.901 22.833 ( 0.096 0.604 -1.382) 1.511 22.857 ( 0.128 -0.354 -3.220) 3.242 23.219 ( 1.965 1.234 0.470) 2.368 23.227 ( 2.021 1.465 -0.461) 2.538 23.294 ( 5.263 2.764 1.980) 6.266 23.324 ( 5.777 3.137 -0.823) 6.625 23.636 ( -4.461 -2.888 3.466) 6.345 23.662 ( -4.289 -1.767 1.125) 4.774 23.736 ( 0.283 -0.331 3.775) 3.800 23.774 ( 0.611 0.660 3.579) 3.690 23.787 ( 0.614 0.275 1.866) 1.983 23.859 ( 0.985 0.527 -2.673) 2.897 23.909 ( -1.162 -0.788 0.808) 1.620 23.923 ( -1.574 -0.942 -0.410) 1.879 23.986 ( -0.332 -0.150 2.153) 2.183 24.007 ( -0.302 0.133 -0.150) 0.363 24.085 ( -0.981 -0.794 3.268) 3.504 24.190 ( 2.175 1.285 -6.562) 7.032 24.594 ( -1.630 -0.937 -0.246) 1.896 24.635 ( -1.265 -0.731 -4.474) 4.706 ======================= Grid point 132 (28/32) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 0.000 0.000 5.712) 5.712 1.421 ( 0.000 0.000 -3.487) 3.487 1.701 ( -0.000 -0.000 3.402) 3.402 1.705 ( 0.000 0.000 2.700) 2.700 1.898 ( 0.000 0.000 4.012) 4.012 1.961 ( 0.000 0.000 -1.652) 1.652 2.126 ( 0.000 0.000 0.728) 0.728 2.156 ( -0.000 -0.000 0.966) 0.966 2.224 ( 0.000 -0.000 7.337) 7.337 2.275 ( 0.000 -0.000 3.229) 3.229 2.353 ( 0.000 0.000 10.402) 10.402 2.459 ( 0.000 0.000 0.331) 0.331 2.539 ( -0.000 0.000 0.886) 0.886 2.560 ( 0.000 -0.000 0.826) 0.826 2.574 ( 0.000 0.000 -2.498) 2.498 2.592 ( 0.000 -0.000 -7.270) 7.270 2.691 ( 0.000 -0.000 -3.975) 3.975 2.709 ( -0.000 0.000 -4.383) 4.383 2.958 ( 0.000 -0.000 -0.317) 0.317 3.001 ( 0.000 0.000 -5.712) 5.712 3.100 ( 0.000 0.000 9.456) 9.456 3.276 ( 0.000 0.000 11.978) 11.978 3.288 ( 0.000 0.000 -4.950) 4.950 3.352 ( 0.000 -0.000 6.740) 6.740 3.427 ( 0.000 0.000 -1.093) 1.093 3.442 ( 0.000 -0.000 3.350) 3.350 3.674 ( 0.000 0.000 14.534) 14.534 3.746 ( -0.000 0.000 -0.651) 0.651 3.778 ( 0.000 -0.000 -1.307) 1.307 3.861 ( 0.000 -0.000 9.490) 9.490 3.902 ( 0.000 0.000 -8.300) 8.300 3.956 ( 0.000 0.000 4.528) 4.528 4.010 ( 0.000 -0.000 1.926) 1.926 4.049 ( 0.000 0.000 0.542) 0.542 4.103 ( -0.000 -0.000 6.781) 6.781 4.146 ( 0.000 0.000 5.902) 5.902 4.192 ( -0.000 0.000 1.687) 1.687 4.262 ( 0.000 0.000 3.266) 3.266 4.391 ( -0.000 0.000 -7.940) 7.940 4.420 ( 0.000 -0.000 8.233) 8.233 4.490 ( 0.000 0.000 14.026) 14.026 4.517 ( 0.000 0.000 -12.770) 12.770 4.549 ( 0.000 0.000 -0.039) 0.039 4.573 ( 0.000 -0.000 0.556) 0.556 4.605 ( 0.000 0.000 -1.488) 1.488 4.652 ( 0.000 0.000 -5.318) 5.318 4.737 ( 0.000 0.000 -5.780) 5.780 4.788 ( 0.000 -0.000 1.070) 1.070 4.880 ( 0.000 0.000 -11.452) 11.452 4.951 ( -0.000 -0.000 -5.488) 5.488 5.043 ( 0.000 0.000 7.412) 7.412 5.099 ( -0.000 0.000 1.926) 1.926 5.172 ( 0.000 -0.000 0.064) 0.064 5.255 ( 0.000 0.000 7.692) 7.692 5.282 ( 0.000 0.000 0.204) 0.204 5.317 ( 0.000 -0.000 -9.079) 9.079 5.423 ( 0.000 0.000 -11.404) 11.404 5.454 ( -0.000 0.000 -7.979) 7.979 5.746 ( 0.000 0.000 -2.952) 2.952 5.776 ( 0.000 0.000 -5.141) 5.141 6.017 ( -0.000 -0.000 4.568) 4.568 6.039 ( 0.000 0.000 2.008) 2.008 6.122 ( 0.000 0.000 -0.089) 0.089 6.135 ( 0.000 -0.000 -0.417) 0.417 6.289 ( 0.000 0.000 -3.175) 3.175 6.301 ( 0.000 -0.000 -5.133) 5.133 6.902 ( 0.000 0.000 0.458) 0.458 6.904 ( 0.000 0.000 0.157) 0.157 7.028 ( 0.000 0.000 1.336) 1.336 7.054 ( 0.000 0.000 -1.159) 1.159 7.147 ( 0.000 0.000 1.401) 1.401 7.171 ( 0.000 0.000 -0.923) 0.923 9.745 ( 0.000 -0.000 2.616) 2.616 9.758 ( 0.000 0.000 2.109) 2.109 9.876 ( -0.000 0.000 -1.536) 1.536 9.885 ( 0.000 -0.000 -0.589) 0.589 10.073 ( 0.000 0.000 3.867) 3.867 10.144 ( 0.000 0.000 -2.153) 2.153 10.307 ( 0.000 0.000 5.672) 5.672 10.360 ( 0.000 0.000 2.454) 2.454 10.467 ( 0.000 -0.000 -3.985) 3.985 10.493 ( 0.000 0.000 -4.183) 4.183 10.602 ( 0.000 0.000 -1.200) 1.200 10.616 ( -0.000 0.000 -2.030) 2.030 11.073 ( 0.000 0.000 1.311) 1.311 11.073 ( -0.000 -0.000 1.527) 1.527 11.191 ( 0.000 0.000 3.346) 3.346 11.266 ( 0.000 0.000 -3.575) 3.575 11.371 ( 0.000 -0.000 4.273) 4.273 11.447 ( 0.000 0.000 -3.499) 3.499 11.576 ( 0.000 0.000 6.568) 6.568 11.669 ( 0.000 -0.000 2.923) 2.923 11.744 ( 0.000 0.000 -6.441) 6.441 11.767 ( 0.000 0.000 -2.078) 2.078 12.412 ( 0.000 -0.000 3.014) 3.014 12.512 ( 0.000 0.000 -6.353) 6.353 12.853 ( 0.000 0.000 8.671) 8.671 13.015 ( 0.000 0.000 -7.530) 7.530 13.131 ( 0.000 0.000 2.788) 2.788 13.172 ( 0.000 0.000 -1.345) 1.345 13.322 ( 0.000 0.000 -0.511) 0.511 13.326 ( -0.000 -0.000 -0.968) 0.968 22.724 ( 0.000 -0.000 0.934) 0.934 22.732 ( 0.000 0.000 0.659) 0.659 22.764 ( 0.000 0.000 0.259) 0.259 22.774 ( 0.000 -0.000 -0.894) 0.894 22.837 ( 0.000 0.000 -1.560) 1.560 22.856 ( 0.000 0.000 -2.940) 2.940 23.242 ( 0.000 -0.000 0.634) 0.634 23.252 ( 0.000 0.000 -0.439) 0.439 23.379 ( 0.000 -0.000 2.368) 2.368 23.399 ( 0.000 0.000 0.561) 0.561 23.562 ( 0.000 0.000 3.221) 3.221 23.598 ( 0.000 0.000 -0.196) 0.196 23.738 ( 0.000 0.000 3.706) 3.706 23.784 ( 0.000 0.000 2.209) 2.209 23.794 ( 0.000 0.000 3.317) 3.317 23.869 ( 0.000 0.000 -1.795) 1.795 23.901 ( 0.000 0.000 -0.101) 0.101 23.903 ( 0.000 0.000 -0.229) 0.229 23.979 ( 0.000 0.000 2.468) 2.468 24.007 ( 0.000 -0.000 -0.618) 0.618 24.071 ( 0.000 0.000 4.308) 4.308 24.216 ( 0.000 0.000 -9.017) 9.017 24.574 ( 0.000 0.000 0.657) 0.657 24.619 ( 0.000 0.000 -4.070) 4.070 ======================= Grid point 137 (29/32) ======================= q-point: ( 0.17 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( -2.604 -2.553 13.873) 14.344 1.578 ( 0.475 -0.874 10.029) 10.078 1.637 ( -2.493 -2.033 -3.732) 4.927 1.739 ( 2.700 -3.297 -3.292) 5.385 1.922 ( -1.977 -1.860 5.457) 6.094 1.962 ( 0.405 0.602 5.163) 5.214 2.016 ( -3.993 -2.003 -0.949) 4.567 2.092 ( -1.701 0.092 -5.564) 5.819 2.254 ( -1.421 -0.921 2.729) 3.212 2.280 ( -2.708 -4.356 -0.565) 5.160 2.396 ( -0.193 -1.238 4.999) 5.154 2.470 ( 2.926 1.835 0.242) 3.462 2.524 ( 0.391 -6.024 3.143) 6.805 2.551 ( 0.691 3.937 2.239) 4.581 2.591 ( -1.090 7.365 -2.702) 7.920 2.618 ( 4.544 -5.765 -3.848) 8.288 2.759 ( -4.993 -5.805 2.140) 7.950 2.834 ( 2.825 0.546 -0.277) 2.890 2.854 ( -3.323 3.122 -1.135) 4.699 2.966 ( 0.945 8.105 1.943) 8.388 3.048 ( 5.763 1.451 -0.775) 5.994 3.147 ( 7.676 8.083 -3.972) 11.834 3.260 ( -1.058 5.987 1.921) 6.376 3.274 ( 2.646 4.759 1.604) 5.677 3.375 ( 2.160 1.082 19.421) 19.571 3.496 ( -4.081 -2.667 3.982) 6.294 3.568 ( 3.627 5.395 7.120) 9.642 3.616 ( 2.516 2.848 9.945) 10.646 3.770 ( 0.899 0.114 -6.745) 6.806 3.839 ( 2.336 3.800 4.840) 6.582 3.863 ( -0.173 3.192 -1.558) 3.556 3.962 ( -0.195 0.288 2.207) 2.234 4.004 ( 0.623 -1.223 3.830) 4.069 4.049 ( 1.739 -1.053 -0.252) 2.048 4.126 ( -2.317 0.680 2.532) 3.499 4.156 ( -2.428 -3.884 5.495) 7.153 4.260 ( 4.315 2.676 -12.291) 13.298 4.322 ( -4.345 -3.236 2.477) 5.957 4.340 ( -1.224 0.209 -2.467) 2.762 4.388 ( -4.878 -3.029 -7.593) 9.519 4.442 ( 2.623 -3.020 5.082) 6.468 4.479 ( 1.667 1.832 6.018) 6.508 4.550 ( 2.352 -1.073 -5.324) 5.919 4.605 ( 1.400 0.356 2.161) 2.600 4.665 ( -1.151 0.279 -5.674) 5.797 4.728 ( -1.790 1.680 -1.370) 2.811 4.750 ( 3.218 -0.903 4.816) 5.862 4.809 ( -3.449 0.816 0.153) 3.547 4.831 ( 1.154 1.651 -1.887) 2.760 4.965 ( 1.750 1.074 -10.297) 10.500 5.025 ( -1.479 4.710 0.093) 4.938 5.075 ( 3.917 5.248 -4.812) 8.126 5.118 ( 0.325 -2.701 8.632) 9.051 5.227 ( -2.129 -4.754 2.126) 5.626 5.290 ( -3.184 -3.705 2.068) 5.305 5.346 ( 0.726 -1.090 -2.133) 2.502 5.393 ( 0.431 0.859 -4.455) 4.557 5.417 ( 0.509 1.491 -13.368) 13.461 5.852 ( 3.898 6.411 -0.550) 7.523 5.859 ( 3.847 6.902 -0.553) 7.921 5.923 ( -4.551 -7.704 0.882) 8.991 6.012 ( -5.556 -9.433 -6.704) 12.837 6.179 ( -0.526 -1.183 5.731) 5.875 6.195 ( -0.175 -0.111 6.014) 6.017 6.297 ( -0.878 -1.606 -6.048) 6.319 6.328 ( -0.781 -1.374 -7.250) 7.420 6.913 ( -1.022 -2.026 0.709) 2.377 6.928 ( -1.162 -1.835 -0.765) 2.303 7.031 ( 0.258 0.701 1.745) 1.898 7.062 ( 0.734 1.086 -0.995) 1.646 7.118 ( 0.545 2.148 0.412) 2.254 7.129 ( 1.515 1.444 -0.243) 2.107 9.755 ( -1.734 -2.649 3.770) 4.923 9.820 ( 0.448 -2.339 -1.415) 2.770 9.841 ( -1.241 1.765 2.532) 3.327 9.894 ( 1.040 0.505 -1.239) 1.694 10.085 ( -0.061 -0.307 3.364) 3.379 10.143 ( -1.022 -1.312 -1.278) 2.097 10.319 ( -0.484 -0.895 5.562) 5.654 10.363 ( 0.602 1.185 7.703) 7.817 10.438 ( -0.419 -1.001 -6.303) 6.396 10.524 ( 0.542 0.823 -7.760) 7.822 10.615 ( -0.347 -0.382 -1.135) 1.246 10.626 ( -1.101 -1.944 -2.611) 3.436 11.057 ( 1.296 2.550 2.136) 3.570 11.070 ( 1.823 3.618 2.794) 4.921 11.090 ( 1.323 1.908 -0.954) 2.510 11.121 ( 2.596 4.090 -1.914) 5.208 11.511 ( -2.473 -4.196 4.866) 6.884 11.577 ( -3.782 -6.779 -2.483) 8.150 11.595 ( -1.397 -2.345 4.987) 5.685 11.617 ( 1.676 2.927 6.619) 7.429 11.728 ( -0.366 -0.407 -8.145) 8.164 11.776 ( 0.647 0.979 -8.164) 8.248 12.481 ( -3.704 -6.420 8.155) 11.020 12.638 ( -4.394 -7.623 -7.338) 11.457 12.838 ( 0.596 1.103 8.564) 8.655 12.997 ( 1.026 1.606 -7.284) 7.529 13.098 ( 1.753 3.342 1.458) 4.046 13.124 ( 1.623 2.626 -1.049) 3.260 13.292 ( 1.207 2.092 0.593) 2.487 13.312 ( 0.535 0.919 -1.244) 1.637 22.739 ( -0.984 -2.325 1.767) 3.081 22.748 ( -1.013 -0.543 0.827) 1.416 22.757 ( -0.125 -0.666 -0.116) 0.687 22.791 ( -1.133 -1.897 -3.133) 3.833 22.834 ( 1.242 1.596 0.565) 2.099 22.873 ( 0.432 1.124 -3.174) 3.394 23.206 ( 1.344 2.639 0.458) 2.997 23.209 ( 1.781 2.084 0.088) 2.743 23.269 ( 2.525 5.071 0.697) 5.708 23.284 ( 3.056 5.351 -0.598) 6.191 23.664 ( -2.896 -3.588 3.167) 5.594 23.675 ( -1.603 -4.787 2.231) 5.519 23.744 ( -0.121 0.846 3.623) 3.722 23.772 ( 0.861 0.090 1.251) 1.521 23.779 ( 0.125 0.986 3.871) 3.997 23.853 ( 0.611 1.130 -2.842) 3.119 23.920 ( -1.045 -1.817 1.039) 2.339 23.930 ( -1.159 -1.665 -0.178) 2.037 23.996 ( 0.723 0.260 0.977) 1.243 24.001 ( -0.726 -0.848 0.824) 1.388 24.093 ( -0.829 -1.124 2.613) 2.963 24.174 ( 1.462 2.464 -5.347) 6.066 24.605 ( -0.983 -1.708 -0.767) 2.115 24.641 ( -0.899 -1.555 -4.522) 4.866 ======================= Grid point 138 (30/32) ======================= q-point: ( 0.33 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( -3.424 1.648 6.346) 7.396 1.455 ( -5.011 -3.343 -1.886) 6.312 1.640 ( 1.910 -4.731 4.072) 6.527 1.701 ( -0.132 -6.639 -1.135) 6.736 1.933 ( 0.178 6.592 4.705) 8.101 1.972 ( 0.442 3.526 2.626) 4.419 2.062 ( 4.387 2.342 3.607) 6.143 2.087 ( 3.051 -1.037 3.958) 5.104 2.216 ( -3.621 -1.088 0.438) 3.806 2.269 ( -1.433 0.146 -2.912) 3.248 2.364 ( 4.772 -7.664 0.498) 9.042 2.389 ( 0.869 -11.935 -0.207) 11.969 2.535 ( 0.009 -0.591 0.709) 0.923 2.557 ( -2.870 3.978 3.490) 6.020 2.609 ( -2.126 -1.022 -0.516) 2.415 2.624 ( -2.714 2.922 -1.888) 4.412 2.693 ( 0.383 3.422 1.456) 3.739 2.811 ( -3.939 0.494 -7.605) 8.578 2.905 ( 4.870 0.911 4.805) 6.902 3.072 ( -1.784 7.972 -9.332) 12.402 3.147 ( 1.009 5.859 11.577) 13.015 3.280 ( 0.173 4.288 6.122) 7.476 3.306 ( 1.251 -0.063 3.687) 3.894 3.342 ( -0.408 -1.351 1.896) 2.363 3.389 ( 2.555 4.696 0.720) 5.394 3.442 ( 1.494 -1.536 2.854) 3.569 3.659 ( 2.202 2.876 13.985) 14.446 3.700 ( 3.797 1.641 2.811) 5.001 3.791 ( -0.307 -0.066 -4.186) 4.198 3.880 ( -0.430 -0.949 3.345) 3.503 3.892 ( 2.279 1.546 -1.625) 3.198 3.937 ( -2.684 -3.020 -1.765) 4.409 3.994 ( 1.136 -3.026 4.698) 5.703 4.038 ( 0.353 -0.980 2.927) 3.107 4.098 ( 0.517 0.815 8.314) 8.370 4.139 ( -0.280 2.652 5.489) 6.103 4.229 ( -1.674 -2.727 3.080) 4.441 4.258 ( -3.755 -1.473 1.023) 4.162 4.305 ( 0.964 -2.369 -3.889) 4.655 4.382 ( 5.317 -3.092 -7.614) 9.788 4.474 ( -0.050 -0.022 4.691) 4.692 4.531 ( 2.631 -1.258 2.819) 4.056 4.583 ( -3.462 1.953 5.328) 6.648 4.622 ( 0.490 0.871 -1.933) 2.176 4.653 ( -2.312 0.611 -3.900) 4.575 4.723 ( -0.633 6.934 5.190) 8.685 4.763 ( -4.812 5.754 -5.443) 9.268 4.806 ( -1.175 1.620 -3.741) 4.243 4.851 ( 5.444 -0.308 -5.382) 7.661 4.939 ( -2.124 -2.615 -4.640) 5.734 5.012 ( -1.295 -2.975 1.787) 3.704 5.085 ( 0.137 -3.125 1.282) 3.381 5.128 ( 2.532 0.000 -5.556) 6.106 5.219 ( 2.778 -6.050 -6.864) 9.562 5.280 ( 2.420 3.317 7.754) 8.774 5.331 ( -2.181 1.664 0.146) 2.747 5.426 ( 0.667 1.237 -8.651) 8.765 5.466 ( 1.733 3.693 -9.402) 10.249 5.755 ( -4.896 -6.677 -2.765) 8.729 5.790 ( -4.367 -6.338 -5.818) 9.649 5.998 ( 4.087 4.889 4.061) 7.556 6.028 ( 3.709 5.800 0.693) 6.919 6.145 ( -2.329 -1.580 3.353) 4.377 6.176 ( -2.610 1.107 0.637) 2.905 6.272 ( 0.594 -2.128 -4.490) 5.005 6.290 ( -0.767 -2.778 -6.449) 7.063 6.891 ( 0.262 -1.182 0.560) 1.334 6.897 ( -0.513 -1.406 0.012) 1.497 7.039 ( -0.296 1.079 1.999) 2.291 7.078 ( -0.734 2.082 -1.596) 2.724 7.140 ( 0.664 0.335 1.021) 1.263 7.158 ( 1.118 -0.373 -0.675) 1.358 9.714 ( -0.057 -2.342 3.715) 4.392 9.785 ( -1.145 -0.758 -2.795) 3.114 9.863 ( 0.436 1.532 3.283) 3.649 9.908 ( -0.149 0.537 0.255) 0.613 10.077 ( -0.605 0.012 1.498) 1.615 10.125 ( 0.616 -1.684 -1.877) 2.596 10.307 ( -0.218 -0.313 5.941) 5.953 10.380 ( -0.766 2.376 2.963) 3.874 10.444 ( 2.161 -0.510 -3.658) 4.279 10.501 ( -1.951 -2.293 -4.579) 5.480 10.599 ( 0.188 -0.261 -1.310) 1.349 10.614 ( -0.211 -0.495 -2.235) 2.299 11.094 ( -0.235 3.092 1.690) 3.532 11.103 ( -1.240 3.160 1.084) 3.564 11.166 ( 3.853 1.843 3.200) 5.337 11.230 ( 5.222 4.161 -2.209) 7.033 11.393 ( -4.740 -5.533 2.395) 7.669 11.445 ( -3.221 -6.063 -3.138) 7.549 11.575 ( -0.130 -0.279 6.680) 6.687 11.679 ( 0.989 3.024 4.764) 5.729 11.725 ( 1.020 -0.135 -6.867) 6.943 11.776 ( -0.923 -1.015 -3.441) 3.704 12.411 ( -0.485 -0.919 2.963) 3.140 12.510 ( -2.770 -5.000 -6.299) 8.505 12.855 ( 0.251 0.717 8.947) 8.979 13.024 ( 0.169 1.420 -7.930) 8.058 13.134 ( 0.256 1.264 2.132) 2.492 13.160 ( 1.155 0.065 -0.407) 1.226 13.321 ( 0.506 0.814 -0.602) 1.132 13.326 ( 0.236 0.436 -0.997) 1.114 22.706 ( 0.001 -1.937 1.963) 2.757 22.737 ( -0.274 0.093 0.332) 0.440 22.749 ( -0.087 -0.612 -0.010) 0.618 22.766 ( 0.238 -1.672 -2.863) 3.324 22.862 ( -0.490 2.514 -0.540) 2.618 22.884 ( -0.691 1.725 -2.586) 3.184 23.245 ( 0.364 1.469 0.958) 1.791 23.253 ( 1.114 1.319 0.239) 1.743 23.361 ( 3.029 3.518 1.339) 4.832 23.375 ( 2.974 1.968 0.231) 3.574 23.571 ( -2.798 -3.395 2.975) 5.311 23.594 ( -2.035 -4.607 0.882) 5.113 23.753 ( -0.410 1.619 2.912) 3.357 23.783 ( 0.340 0.166 0.300) 0.483 23.792 ( 0.349 0.339 5.413) 5.435 23.869 ( 0.235 0.325 -1.798) 1.842 23.901 ( -0.334 0.039 0.678) 0.757 23.908 ( -0.275 -0.398 0.172) 0.513 23.983 ( -0.508 0.048 1.583) 1.664 24.008 ( 0.220 -0.304 -0.633) 0.736 24.067 ( -0.477 -0.927 4.357) 4.480 24.211 ( 0.830 0.772 -8.883) 8.955 24.581 ( -0.664 -0.210 -0.048) 0.698 24.614 ( -0.353 -1.359 -3.535) 3.803 ======================= Grid point 139 (31/32) ======================= q-point: (-0.50 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 0.751 3.977 6.749) 7.869 1.465 ( 6.312 2.280 -2.310) 7.097 1.642 ( -0.602 -1.307 2.722) 3.079 1.656 ( 5.321 -4.811 0.596) 7.198 1.951 ( -3.880 2.363 5.383) 7.044 2.018 ( -1.235 4.063 3.517) 5.514 2.049 ( -8.258 -4.965 2.015) 9.844 2.133 ( 3.553 -4.266 2.367) 6.035 2.180 ( 6.839 1.126 1.878) 7.181 2.210 ( -0.134 -1.337 -1.894) 2.322 2.369 ( 4.638 -6.279 2.332) 8.147 2.453 ( 7.099 -4.985 -4.561) 9.801 2.498 ( -4.796 4.921 4.441) 8.182 2.547 ( -2.137 1.165 0.398) 2.467 2.587 ( 3.677 2.920 2.556) 5.346 2.642 ( -0.376 0.970 -2.951) 3.129 2.730 ( -2.419 -0.685 -3.657) 4.438 2.765 ( -0.361 5.379 -4.299) 6.895 2.923 ( -1.544 -2.347 5.029) 5.760 3.067 ( -3.949 4.550 -4.389) 7.454 3.137 ( -8.243 2.994 6.490) 10.910 3.282 ( -6.687 -0.055 1.814) 6.928 3.308 ( 0.595 2.132 4.963) 5.434 3.350 ( 2.332 -1.562 9.848) 10.240 3.407 ( -4.083 -1.116 -1.644) 4.541 3.436 ( 1.820 -1.091 0.000) 2.121 3.673 ( -3.893 0.502 9.783) 10.541 3.687 ( -3.546 -4.074 7.532) 9.268 3.793 ( -0.504 -0.291 -4.252) 4.291 3.864 ( 0.005 1.602 4.490) 4.767 3.904 ( 2.156 -0.228 2.373) 3.215 3.944 ( 1.810 0.162 1.212) 2.184 3.983 ( 0.101 -4.635 -1.066) 4.757 4.027 ( 0.533 0.949 1.309) 1.702 4.120 ( -0.381 -0.660 6.970) 7.012 4.134 ( 0.059 0.623 4.230) 4.276 4.209 ( 1.637 2.034 -1.304) 2.918 4.296 ( 1.038 2.677 -1.426) 3.206 4.311 ( 5.312 -4.158 3.534) 7.615 4.388 ( 1.333 -7.864 -1.124) 8.055 4.445 ( -0.440 2.167 -0.520) 2.271 4.511 ( -4.489 -0.333 4.706) 6.513 4.581 ( 0.884 2.612 1.662) 3.219 4.601 ( -3.870 1.104 -0.303) 4.036 4.664 ( 2.193 2.064 -1.516) 3.372 4.689 ( -5.164 5.103 -1.377) 7.389 4.772 ( -2.227 2.042 -1.440) 3.347 4.832 ( -1.451 0.419 0.001) 1.510 4.883 ( 0.339 1.722 -11.088) 11.227 4.948 ( 0.436 -4.213 -4.755) 6.367 4.999 ( 6.195 2.054 4.018) 7.664 5.093 ( 2.184 -2.265 -0.457) 3.179 5.165 ( 2.396 -0.377 -3.260) 4.064 5.177 ( -1.328 -7.179 -7.205) 10.257 5.257 ( -2.619 1.289 8.469) 8.958 5.358 ( -0.828 0.775 -0.756) 1.363 5.422 ( -1.720 -0.063 -7.391) 7.589 5.456 ( -3.735 0.985 -9.808) 10.541 5.770 ( 7.502 -0.396 -4.068) 8.543 5.777 ( 8.164 1.773 -4.912) 9.692 5.995 ( -6.062 -0.794 4.288) 7.468 6.038 ( -7.609 -1.054 -0.484) 7.697 6.132 ( 3.239 2.083 4.404) 5.850 6.185 ( 0.184 2.485 0.508) 2.543 6.268 ( 1.854 -1.647 -4.587) 5.214 6.292 ( 2.551 -0.760 -6.405) 6.936 6.888 ( 0.851 -0.611 0.796) 1.316 6.900 ( 1.484 -0.452 -0.283) 1.577 7.040 ( -0.688 0.765 2.037) 2.282 7.077 ( -1.465 1.641 -1.310) 2.560 7.144 ( -0.402 0.020 0.531) 0.666 7.154 ( -0.487 -1.532 -0.447) 1.668 9.715 ( 2.169 -1.184 3.714) 4.461 9.784 ( 0.929 0.726 -2.289) 2.575 9.868 ( -0.912 0.109 2.225) 2.407 9.903 ( -0.917 0.662 0.740) 1.351 10.075 ( 0.234 0.473 1.780) 1.857 10.127 ( 1.333 -1.369 -2.069) 2.817 10.307 ( 0.333 0.057 5.912) 5.922 10.386 ( -1.627 2.141 3.390) 4.327 10.434 ( -0.523 -2.174 -3.845) 4.448 10.504 ( 2.730 0.306 -4.936) 5.649 10.598 ( 0.167 -0.256 -1.150) 1.190 10.615 ( 0.561 -0.114 -2.267) 2.338 11.095 ( -2.496 1.824 1.710) 3.533 11.106 ( -1.883 2.684 1.036) 3.438 11.163 ( -3.705 -2.502 3.230) 5.515 11.228 ( -6.283 -2.415 -2.193) 7.080 11.394 ( 7.132 1.300 2.268) 7.596 11.444 ( 6.831 -0.245 -2.975) 7.455 11.575 ( 0.342 -0.041 6.662) 6.671 11.676 ( -3.041 0.652 4.157) 5.192 11.731 ( -0.544 -1.102 -6.700) 6.812 11.773 ( 1.408 0.451 -3.040) 3.380 12.411 ( 1.036 -0.038 2.965) 3.141 12.510 ( 5.713 -0.101 -6.298) 8.504 12.855 ( -0.728 0.136 8.932) 8.963 13.023 ( -1.360 0.575 -7.852) 7.990 13.135 ( -1.156 0.422 2.078) 2.415 13.160 ( -0.667 -0.987 -0.433) 1.267 13.321 ( -0.962 -0.035 -0.574) 1.121 13.326 ( -0.496 0.019 -1.014) 1.129 22.706 ( 1.626 -0.941 1.992) 2.738 22.740 ( 0.227 0.317 0.689) 0.791 22.747 ( 0.543 -0.322 -0.472) 0.789 22.765 ( 1.257 -1.022 -2.846) 3.275 22.860 ( -2.067 1.752 -0.348) 2.732 22.885 ( -1.018 1.395 -2.715) 3.218 23.242 ( -1.599 0.314 1.075) 1.952 23.253 ( -1.807 -0.127 0.004) 1.812 23.358 ( -3.964 -1.002 1.971) 4.539 23.383 ( -3.550 -1.614 -0.356) 3.916 23.574 ( 4.688 0.930 2.671) 5.475 23.588 ( 4.516 -0.595 1.358) 4.753 23.756 ( -0.929 1.179 2.420) 2.848 23.781 ( -0.528 -0.303 2.027) 2.117 23.792 ( -0.403 -0.111 4.155) 4.176 23.869 ( -0.369 -0.036 -1.656) 1.697 23.903 ( 0.456 0.227 0.257) 0.571 23.907 ( 0.232 0.089 0.168) 0.300 23.986 ( 0.347 0.518 1.450) 1.578 24.001 ( -0.193 -0.297 0.108) 0.370 24.070 ( 1.193 -0.131 3.954) 4.132 24.210 ( -1.100 -0.330 -8.880) 8.954 24.581 ( 0.511 0.471 -0.051) 0.697 24.614 ( 1.354 -0.374 -3.534) 3.803 ======================= Grid point 144 (32/32) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( -0.031 -0.062 1.291) 1.292 1.424 ( 0.031 0.062 1.291) 1.292 1.524 ( -0.000 -0.000 5.849) 5.849 1.629 ( -0.000 -0.000 -4.429) 4.429 2.053 ( -1.324 -2.649 7.484) 8.048 2.053 ( 1.324 2.649 7.484) 8.048 2.092 ( -0.000 -0.000 8.208) 8.208 2.150 ( -2.030 -4.061 0.734) 4.599 2.150 ( 2.030 4.061 0.734) 4.599 2.224 ( -0.000 -0.000 -2.957) 2.957 2.247 ( -1.472 -2.945 -4.727) 5.761 2.247 ( 1.472 2.945 -4.727) 5.761 2.527 ( -0.000 -0.000 1.531) 1.531 2.581 ( -0.000 -0.000 -1.155) 1.155 2.633 ( -1.465 -2.930 2.455) 4.094 2.633 ( 1.465 2.930 2.455) 4.094 2.775 ( -1.495 -2.989 -7.567) 8.272 2.775 ( 1.495 2.989 -7.567) 8.272 2.923 ( -0.000 -0.000 13.451) 13.451 3.143 ( -0.000 -0.000 -1.467) 1.467 3.268 ( 0.000 -0.000 3.845) 3.845 3.287 ( -0.302 -0.603 9.191) 9.216 3.287 ( 0.302 0.603 9.191) 9.216 3.383 ( -1.937 -3.875 0.119) 4.334 3.383 ( 1.937 3.875 0.119) 4.334 3.464 ( -0.000 -0.000 -11.011) 11.011 3.672 ( -0.000 -0.000 15.404) 15.404 3.759 ( -1.747 -3.494 3.989) 5.584 3.759 ( 1.747 3.494 3.989) 5.584 3.849 ( -0.634 -1.269 0.922) 1.692 3.849 ( 0.634 1.269 0.922) 1.692 3.973 ( -0.000 -0.000 -13.828) 13.828 3.986 ( -0.965 -1.929 4.460) 4.954 3.986 ( 0.965 1.929 4.460) 4.954 4.147 ( -2.342 -4.685 7.060) 8.790 4.147 ( 2.342 4.685 7.060) 8.790 4.188 ( -0.000 -0.000 6.249) 6.249 4.264 ( -1.358 -2.715 0.456) 3.070 4.264 ( 1.358 2.715 0.456) 3.070 4.347 ( 0.000 -0.000 -9.425) 9.425 4.503 ( -2.126 -4.251 5.615) 7.357 4.503 ( 2.126 4.251 5.615) 7.357 4.563 ( -0.000 0.000 13.060) 13.060 4.637 ( -0.410 -0.820 -4.363) 4.458 4.637 ( 0.410 0.820 -4.363) 4.458 4.833 ( -1.464 -2.929 -5.456) 6.363 4.833 ( 1.464 2.929 -5.456) 6.363 4.838 ( -0.000 0.000 8.484) 8.484 4.881 ( -0.000 -0.000 -14.604) 14.604 4.942 ( -1.858 -3.716 5.171) 6.633 4.942 ( 1.858 3.716 5.171) 6.633 5.022 ( -0.000 -0.000 -7.546) 7.546 5.133 ( -0.361 -0.721 -9.780) 9.813 5.133 ( 0.361 0.721 -9.780) 9.813 5.305 ( -0.000 -0.000 10.835) 10.835 5.403 ( -1.687 -3.374 -3.326) 5.030 5.403 ( 1.687 3.374 -3.326) 5.030 5.499 ( -0.000 -0.000 -7.935) 7.935 5.702 ( -0.697 -1.394 -6.307) 6.496 5.702 ( 0.697 1.394 -6.307) 6.496 6.051 ( 0.000 -0.000 9.139) 9.139 6.115 ( -0.578 -1.156 2.824) 3.105 6.115 ( 0.578 1.156 2.824) 3.105 6.223 ( -1.203 -2.405 -3.398) 4.334 6.223 ( 1.203 2.405 -3.398) 4.334 6.240 ( 0.000 -0.000 -9.804) 9.804 6.880 ( -0.123 -0.247 0.373) 0.464 6.880 ( 0.123 0.247 0.373) 0.464 7.052 ( -0.000 -0.000 2.727) 2.727 7.106 ( -0.000 0.000 -2.288) 2.288 7.145 ( -0.136 -0.273 0.181) 0.355 7.145 ( 0.136 0.273 0.181) 0.355 9.690 ( -0.000 -0.000 3.850) 3.850 9.773 ( -0.000 -0.000 -4.374) 4.374 9.898 ( -0.683 -1.367 3.590) 3.902 9.898 ( 0.683 1.367 3.590) 3.902 10.091 ( -0.717 -1.434 -1.527) 2.214 10.091 ( 0.717 1.434 -1.527) 2.214 10.304 ( -0.000 -0.000 6.309) 6.309 10.427 ( -0.000 0.000 -6.059) 6.059 10.446 ( -1.310 -2.620 1.207) 3.168 10.446 ( 1.310 2.620 1.207) 3.168 10.603 ( -0.261 -0.522 -2.457) 2.525 10.603 ( 0.261 0.522 -2.457) 2.525 11.137 ( -0.284 -0.568 0.939) 1.134 11.137 ( 0.284 0.568 0.939) 1.134 11.195 ( -0.000 0.000 6.345) 6.345 11.318 ( -0.412 -0.823 0.897) 1.285 11.318 ( 0.412 0.823 0.897) 1.285 11.334 ( 0.000 -0.000 -7.323) 7.323 11.573 ( -0.000 -0.000 6.977) 6.977 11.724 ( -0.000 -0.000 -8.411) 8.411 11.738 ( -1.167 -2.335 2.446) 3.577 11.738 ( 1.167 2.335 2.446) 3.577 12.431 ( -1.323 -2.647 -2.735) 4.029 12.431 ( 1.323 2.647 -2.735) 4.029 12.863 ( -0.000 -0.000 9.238) 9.238 13.041 ( -0.000 -0.000 -8.644) 8.644 13.153 ( -0.311 -0.622 1.262) 1.441 13.153 ( 0.311 0.622 1.262) 1.441 13.330 ( -0.039 -0.078 -0.961) 0.965 13.330 ( 0.039 0.078 -0.961) 0.965 22.686 ( -0.000 -0.000 2.246) 2.246 22.742 ( -0.120 -0.241 0.394) 0.478 22.742 ( 0.120 0.241 0.394) 0.478 22.746 ( 0.000 -0.000 -3.832) 3.832 22.896 ( -0.306 -0.613 -1.608) 1.748 22.896 ( 0.306 0.613 -1.608) 1.748 23.267 ( -0.175 -0.351 1.175) 1.238 23.267 ( 0.175 0.351 1.175) 1.238 23.385 ( -0.000 -0.000 2.006) 2.006 23.410 ( -0.000 -0.000 -0.745) 0.745 23.534 ( -0.022 -0.044 1.762) 1.762 23.534 ( 0.022 0.044 1.762) 1.762 23.778 ( -0.330 -0.661 0.711) 1.025 23.778 ( 0.330 0.661 0.711) 1.025 23.796 ( -0.000 -0.000 6.772) 6.772 23.871 ( -0.000 -0.000 -0.921) 0.921 23.904 ( -0.133 -0.266 0.907) 0.954 23.904 ( 0.133 0.266 0.907) 0.954 23.994 ( -0.407 -0.814 -0.414) 0.999 23.994 ( 0.407 0.814 -0.414) 0.999 24.057 ( -0.000 -0.000 5.092) 5.092 24.218 ( -0.000 -0.000 -9.903) 9.903 24.590 ( -0.473 -0.945 -1.539) 1.867 24.590 ( 0.473 0.945 -1.539) 1.867 =================== 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 3/31752 10.0 113.974 113.974 134.157 0.000 0.000 -0.000 3/31752 20.0 12.634 12.634 16.670 0.000 0.000 -0.000 3/31752 30.0 5.078 5.078 6.924 0.000 0.000 -0.000 3/31752 40.0 2.990 2.990 4.193 0.000 0.000 -0.000 3/31752 50.0 2.096 2.096 3.016 0.000 0.000 -0.000 3/31752 60.0 1.617 1.617 2.378 0.000 0.000 -0.000 3/31752 70.0 1.322 1.322 1.980 0.000 0.000 -0.000 3/31752 80.0 1.123 1.123 1.706 0.000 0.000 -0.000 3/31752 90.0 0.978 0.978 1.505 0.000 0.000 -0.000 3/31752 100.0 0.869 0.869 1.351 0.000 0.000 -0.000 3/31752 110.0 0.783 0.783 1.228 0.000 0.000 -0.000 3/31752 120.0 0.714 0.714 1.128 0.000 0.000 -0.000 3/31752 130.0 0.657 0.657 1.045 0.000 0.000 -0.000 3/31752 140.0 0.609 0.609 0.974 0.000 0.000 -0.000 3/31752 150.0 0.568 0.568 0.914 0.000 0.000 -0.000 3/31752 160.0 0.533 0.533 0.862 0.000 0.000 -0.000 3/31752 170.0 0.502 0.502 0.816 0.000 0.000 -0.000 3/31752 180.0 0.475 0.475 0.775 0.000 0.000 -0.000 3/31752 190.0 0.451 0.451 0.739 0.000 0.000 -0.000 3/31752 200.0 0.429 0.429 0.707 0.000 0.000 -0.000 3/31752 210.0 0.410 0.410 0.677 0.000 0.000 -0.000 3/31752 220.0 0.392 0.392 0.651 0.000 0.000 -0.000 3/31752 230.0 0.376 0.376 0.627 0.000 0.000 -0.000 3/31752 240.0 0.362 0.362 0.605 0.000 0.000 -0.000 3/31752 250.0 0.348 0.348 0.584 0.000 0.000 -0.000 3/31752 260.0 0.336 0.336 0.565 0.000 0.000 -0.000 3/31752 270.0 0.324 0.324 0.548 0.000 0.000 -0.000 3/31752 280.0 0.314 0.314 0.531 0.000 0.000 -0.000 3/31752 290.0 0.304 0.304 0.516 0.000 0.000 -0.000 3/31752 300.0 0.295 0.295 0.502 0.000 0.000 -0.000 3/31752 310.0 0.286 0.286 0.488 0.000 0.000 -0.000 3/31752 320.0 0.278 0.278 0.476 0.000 0.000 -0.000 3/31752 330.0 0.270 0.270 0.464 0.000 0.000 -0.000 3/31752 340.0 0.263 0.263 0.452 0.000 0.000 -0.000 3/31752 350.0 0.256 0.256 0.442 0.000 0.000 -0.000 3/31752 360.0 0.250 0.250 0.431 0.000 0.000 -0.000 3/31752 370.0 0.243 0.243 0.422 0.000 0.000 -0.000 3/31752 380.0 0.238 0.238 0.412 0.000 0.000 -0.000 3/31752 390.0 0.232 0.232 0.404 0.000 0.000 -0.000 3/31752 400.0 0.227 0.227 0.395 0.000 0.000 -0.000 3/31752 410.0 0.222 0.222 0.387 0.000 0.000 -0.000 3/31752 420.0 0.217 0.217 0.379 0.000 0.000 -0.000 3/31752 430.0 0.212 0.212 0.372 0.000 0.000 -0.000 3/31752 440.0 0.208 0.208 0.364 0.000 0.000 -0.000 3/31752 450.0 0.204 0.204 0.358 0.000 0.000 -0.000 3/31752 460.0 0.199 0.199 0.351 0.000 0.000 -0.000 3/31752 470.0 0.196 0.196 0.345 0.000 0.000 -0.000 3/31752 480.0 0.192 0.192 0.338 0.000 0.000 -0.000 3/31752 490.0 0.188 0.188 0.332 0.000 0.000 -0.000 3/31752 500.0 0.185 0.185 0.327 0.000 0.000 -0.000 3/31752 510.0 0.181 0.181 0.321 0.000 0.000 -0.000 3/31752 520.0 0.178 0.178 0.316 0.000 0.000 -0.000 3/31752 530.0 0.175 0.175 0.310 0.000 0.000 -0.000 3/31752 540.0 0.172 0.172 0.305 0.000 0.000 -0.000 3/31752 550.0 0.169 0.169 0.301 0.000 0.000 -0.000 3/31752 560.0 0.166 0.166 0.296 0.000 0.000 -0.000 3/31752 570.0 0.164 0.164 0.291 0.000 0.000 -0.000 3/31752 580.0 0.161 0.161 0.287 0.000 0.000 -0.000 3/31752 590.0 0.158 0.158 0.282 0.000 0.000 -0.000 3/31752 600.0 0.156 0.156 0.278 0.000 0.000 -0.000 3/31752 610.0 0.153 0.153 0.274 0.000 0.000 -0.000 3/31752 620.0 0.151 0.151 0.270 0.000 0.000 -0.000 3/31752 630.0 0.149 0.149 0.266 0.000 0.000 -0.000 3/31752 640.0 0.147 0.147 0.263 0.000 0.000 -0.000 3/31752 650.0 0.145 0.145 0.259 0.000 0.000 -0.000 3/31752 660.0 0.142 0.142 0.256 0.000 0.000 -0.000 3/31752 670.0 0.140 0.140 0.252 0.000 0.000 -0.000 3/31752 680.0 0.139 0.139 0.249 0.000 0.000 -0.000 3/31752 690.0 0.137 0.137 0.245 0.000 0.000 -0.000 3/31752 700.0 0.135 0.135 0.242 0.000 0.000 -0.000 3/31752 710.0 0.133 0.133 0.239 0.000 0.000 -0.000 3/31752 720.0 0.131 0.131 0.236 0.000 0.000 -0.000 3/31752 730.0 0.129 0.129 0.233 0.000 0.000 -0.000 3/31752 740.0 0.128 0.128 0.230 0.000 0.000 -0.000 3/31752 750.0 0.126 0.126 0.227 0.000 0.000 -0.000 3/31752 760.0 0.125 0.125 0.225 0.000 0.000 -0.000 3/31752 770.0 0.123 0.123 0.222 0.000 0.000 -0.000 3/31752 780.0 0.122 0.122 0.219 0.000 0.000 -0.000 3/31752 790.0 0.120 0.120 0.217 0.000 0.000 -0.000 3/31752 800.0 0.119 0.119 0.214 0.000 0.000 -0.000 3/31752 810.0 0.117 0.117 0.212 0.000 0.000 -0.000 3/31752 820.0 0.116 0.116 0.209 0.000 0.000 -0.000 3/31752 830.0 0.115 0.115 0.207 0.000 0.000 -0.000 3/31752 840.0 0.113 0.113 0.205 0.000 0.000 -0.000 3/31752 850.0 0.112 0.112 0.203 0.000 0.000 -0.000 3/31752 860.0 0.111 0.111 0.200 0.000 0.000 -0.000 3/31752 870.0 0.109 0.109 0.198 0.000 0.000 -0.000 3/31752 880.0 0.108 0.108 0.196 0.000 0.000 -0.000 3/31752 890.0 0.107 0.107 0.194 0.000 0.000 -0.000 3/31752 900.0 0.106 0.106 0.192 0.000 0.000 -0.000 3/31752 910.0 0.105 0.105 0.190 0.000 0.000 -0.000 3/31752 920.0 0.104 0.104 0.188 0.000 0.000 -0.000 3/31752 930.0 0.103 0.103 0.186 0.000 0.000 -0.000 3/31752 940.0 0.102 0.102 0.184 0.000 0.000 -0.000 3/31752 950.0 0.101 0.101 0.183 0.000 0.000 -0.000 3/31752 960.0 0.100 0.100 0.181 0.000 0.000 -0.000 3/31752 970.0 0.099 0.099 0.179 0.000 0.000 -0.000 3/31752 980.0 0.098 0.098 0.177 0.000 0.000 -0.000 3/31752 990.0 0.097 0.097 0.176 0.000 0.000 -0.000 3/31752 1000.0 0.096 0.096 0.174 0.000 0.000 -0.000 3/31752 Thermal conductivity related properties were written into "kappa-m667.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 15:31:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|