----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:33:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2/m (10) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.443167190152292 0.000000000000000 0.000000000000000 b 0.000000000000000 15.372230979999999 0.000000000000000 c -2.264931888068998 0.000000000000000 6.262528047607425 Atomic positions (fractional): *1 Li 0.00000000000000 0.75065200534156 0.50000000000000 6.941 *2 Li 0.00000000000000 0.87757097799050 0.00000000000000 6.941 *3 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 4 Li 0.00000000000000 0.24934799465843 0.50000000000000 6.941 *5 Li 0.00000000000000 0.62579902399511 0.00000000000000 6.941 6 Li 0.00000000000000 0.37420097600489 0.00000000000000 6.941 7 Li 0.00000000000000 0.12242902200950 0.00000000000000 6.941 *8 Y 0.50000000000000 0.87762547491426 0.50000000000000 88.906 *9 Y 0.50000000000000 0.62590099308318 0.50000000000000 88.906 *10 Y 0.50000000000000 0.75224282670859 0.00000000000000 88.906 11 Y 0.50000000000000 0.37409900691682 0.50000000000000 88.906 12 Y 0.50000000000000 0.12237452508575 0.50000000000000 88.906 *13 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 14 Y 0.50000000000000 0.24775717329141 0.00000000000000 88.906 *15 Zr 0.50000000000000 0.00000000000000 0.00000000000000 91.224 *16 S 0.74345408407418 0.00000000000000 0.76736602387394 32.065 *17 S 0.25664111940221 0.88085507219660 0.76048528809964 32.065 *18 S 0.75464769164286 0.75172520230896 0.74822601296059 32.065 *19 S 0.75321973105561 0.50000000000000 0.75003998598637 32.065 *20 S 0.24622694195558 0.62600884869876 0.74982934708874 32.065 21 S 0.25654591592582 0.00000000000000 0.23263397612606 32.065 22 S 0.74335888059779 0.88085507219660 0.23951471190036 32.065 23 S 0.24622694195558 0.37399115130124 0.74982934708874 32.065 24 S 0.75377305804442 0.62600884869876 0.25017065291126 32.065 25 S 0.75464769164286 0.24827479769104 0.74822601296059 32.065 26 S 0.24535230835714 0.75172520230896 0.25177398703941 32.065 27 S 0.25664111940221 0.11914492780340 0.76048528809964 32.065 28 S 0.75377305804442 0.37399115130124 0.25017065291126 32.065 29 S 0.24678026894439 0.50000000000000 0.24996001401363 32.065 30 S 0.74335888059779 0.11914492780340 0.23951471190036 32.065 31 S 0.24535230835714 0.24827479769104 0.25177398703941 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.443167190152292 0.000000000000000 0.000000000000000 b 0.000000000000000 15.372230979999999 0.000000000000000 c -2.264931888068998 0.000000000000000 6.262528047607425 Atomic positions (fractional): *1 Li 0.00000000000000 0.75065200534156 0.50000000000000 6.941 > 1 *2 Li 0.00000000000000 0.87757097799050 0.00000000000000 6.941 > 2 *3 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 3 4 Li 0.00000000000000 0.24934799465843 0.50000000000000 6.941 > 4 *5 Li 0.00000000000000 0.62579902399511 0.00000000000000 6.941 > 5 6 Li 0.00000000000000 0.37420097600489 0.00000000000000 6.941 > 6 7 Li 0.00000000000000 0.12242902200950 0.00000000000000 6.941 > 7 *8 Y 0.50000000000000 0.87762547491426 0.50000000000000 88.906 > 8 *9 Y 0.50000000000000 0.62590099308318 0.50000000000000 88.906 > 9 *10 Y 0.50000000000000 0.75224282670859 0.00000000000000 88.906 > 10 11 Y 0.50000000000000 0.37409900691682 0.50000000000000 88.906 > 11 12 Y 0.50000000000000 0.12237452508575 0.50000000000000 88.906 > 12 *13 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 > 13 14 Y 0.50000000000000 0.24775717329141 0.00000000000000 88.906 > 14 *15 Zr 0.50000000000000 0.00000000000000 0.00000000000000 91.224 > 15 *16 S 0.74345408407418 0.00000000000000 0.76736602387394 32.065 > 16 *17 S 0.25664111940221 0.88085507219660 0.76048528809964 32.065 > 17 *18 S 0.75464769164286 0.75172520230896 0.74822601296059 32.065 > 18 *19 S 0.75321973105561 0.50000000000000 0.75003998598637 32.065 > 19 *20 S 0.24622694195558 0.62600884869876 0.74982934708874 32.065 > 20 21 S 0.25654591592582 0.00000000000000 0.23263397612606 32.065 > 21 22 S 0.74335888059779 0.88085507219660 0.23951471190036 32.065 > 22 23 S 0.24622694195558 0.37399115130124 0.74982934708874 32.065 > 23 24 S 0.75377305804442 0.62600884869876 0.25017065291126 32.065 > 24 25 S 0.75464769164286 0.24827479769104 0.74822601296059 32.065 > 25 26 S 0.24535230835714 0.75172520230896 0.25177398703941 32.065 > 26 27 S 0.25664111940221 0.11914492780340 0.76048528809964 32.065 > 27 28 S 0.75377305804442 0.37399115130124 0.25017065291126 32.065 > 28 29 S 0.24678026894439 0.50000000000000 0.24996001401363 32.065 > 29 30 S 0.74335888059779 0.11914492780340 0.23951471190036 32.065 > 30 31 S 0.24535230835714 0.24827479769104 0.25177398703941 32.065 > 31 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.886334380304584 0.000000000000000 0.000000000000000 b 0.000000000000000 15.372230979999999 0.000000000000000 c -4.529863776137996 0.000000000000000 12.525056095214850 Atomic positions (fractional): *1 Li 0.00000000000000 0.75065200534156 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.75065200534156 0.25000000000000 6.941 > 1 3 Li 0.00000000000000 0.75065200534156 0.75000000000000 6.941 > 1 4 Li 0.50000000000000 0.75065200534156 0.75000000000000 6.941 > 1 *5 Li 0.00000000000000 0.87757097799050 0.00000000000000 6.941 > 2 6 Li 0.50000000000000 0.87757097799050 0.00000000000000 6.941 > 2 7 Li 0.00000000000000 0.87757097799050 0.50000000000000 6.941 > 2 8 Li 0.50000000000000 0.87757097799050 0.50000000000000 6.941 > 2 *9 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 3 10 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 3 11 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 3 12 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 3 13 Li 0.00000000000000 0.24934799465843 0.25000000000000 6.941 > 4 14 Li 0.50000000000000 0.24934799465843 0.25000000000000 6.941 > 4 15 Li 0.00000000000000 0.24934799465843 0.75000000000000 6.941 > 4 16 Li 0.50000000000000 0.24934799465843 0.75000000000000 6.941 > 4 *17 Li 0.00000000000000 0.62579902399511 0.00000000000000 6.941 > 5 18 Li 0.50000000000000 0.62579902399511 0.00000000000000 6.941 > 5 19 Li 0.00000000000000 0.62579902399511 0.50000000000000 6.941 > 5 20 Li 0.50000000000000 0.62579902399511 0.50000000000000 6.941 > 5 21 Li 0.00000000000000 0.37420097600489 0.00000000000000 6.941 > 6 22 Li 0.50000000000000 0.37420097600489 0.00000000000000 6.941 > 6 23 Li 0.00000000000000 0.37420097600489 0.50000000000000 6.941 > 6 24 Li 0.50000000000000 0.37420097600489 0.50000000000000 6.941 > 6 25 Li 0.00000000000000 0.12242902200950 0.00000000000000 6.941 > 7 26 Li 0.50000000000000 0.12242902200950 0.00000000000000 6.941 > 7 27 Li 0.00000000000000 0.12242902200950 0.50000000000000 6.941 > 7 28 Li 0.50000000000000 0.12242902200950 0.50000000000000 6.941 > 7 *29 Y 0.25000000000000 0.87762547491426 0.25000000000000 88.906 > 8 30 Y 0.75000000000000 0.87762547491426 0.25000000000000 88.906 > 8 31 Y 0.25000000000000 0.87762547491426 0.75000000000000 88.906 > 8 32 Y 0.75000000000000 0.87762547491426 0.75000000000000 88.906 > 8 *33 Y 0.25000000000000 0.62590099308318 0.25000000000000 88.906 > 9 34 Y 0.75000000000000 0.62590099308318 0.25000000000000 88.906 > 9 35 Y 0.25000000000000 0.62590099308318 0.75000000000000 88.906 > 9 36 Y 0.75000000000000 0.62590099308318 0.75000000000000 88.906 > 9 *37 Y 0.25000000000000 0.75224282670859 0.00000000000000 88.906 > 10 38 Y 0.75000000000000 0.75224282670859 0.00000000000000 88.906 > 10 39 Y 0.25000000000000 0.75224282670859 0.50000000000000 88.906 > 10 40 Y 0.75000000000000 0.75224282670859 0.50000000000000 88.906 > 10 41 Y 0.25000000000000 0.37409900691682 0.25000000000000 88.906 > 11 42 Y 0.75000000000000 0.37409900691682 0.25000000000000 88.906 > 11 43 Y 0.25000000000000 0.37409900691682 0.75000000000000 88.906 > 11 44 Y 0.75000000000000 0.37409900691682 0.75000000000000 88.906 > 11 45 Y 0.25000000000000 0.12237452508575 0.25000000000000 88.906 > 12 46 Y 0.75000000000000 0.12237452508575 0.25000000000000 88.906 > 12 47 Y 0.25000000000000 0.12237452508575 0.75000000000000 88.906 > 12 48 Y 0.75000000000000 0.12237452508575 0.75000000000000 88.906 > 12 *49 Y 0.25000000000000 0.50000000000000 0.00000000000000 88.906 > 13 50 Y 0.75000000000000 0.50000000000000 0.00000000000000 88.906 > 13 51 Y 0.25000000000000 0.50000000000000 0.50000000000000 88.906 > 13 52 Y 0.75000000000000 0.50000000000000 0.50000000000000 88.906 > 13 53 Y 0.25000000000000 0.24775717329141 0.00000000000000 88.906 > 14 54 Y 0.75000000000000 0.24775717329141 0.00000000000000 88.906 > 14 55 Y 0.25000000000000 0.24775717329141 0.50000000000000 88.906 > 14 56 Y 0.75000000000000 0.24775717329141 0.50000000000000 88.906 > 14 *57 Zr 0.25000000000000 0.00000000000000 0.00000000000000 91.224 > 15 58 Zr 0.75000000000000 0.00000000000000 0.00000000000000 91.224 > 15 59 Zr 0.25000000000000 0.00000000000000 0.50000000000000 91.224 > 15 60 Zr 0.75000000000000 0.00000000000000 0.50000000000000 91.224 > 15 *61 S 0.37172704203709 0.00000000000000 0.38368301193697 32.065 > 16 62 S 0.87172704203709 0.00000000000000 0.38368301193697 32.065 > 16 63 S 0.37172704203709 0.00000000000000 0.88368301193697 32.065 > 16 64 S 0.87172704203709 0.00000000000000 0.88368301193697 32.065 > 16 *65 S 0.12832055970111 0.88085507219660 0.38024264404982 32.065 > 17 66 S 0.62832055970111 0.88085507219660 0.38024264404982 32.065 > 17 67 S 0.12832055970111 0.88085507219660 0.88024264404982 32.065 > 17 68 S 0.62832055970111 0.88085507219660 0.88024264404982 32.065 > 17 *69 S 0.37732384582143 0.75172520230896 0.37411300648030 32.065 > 18 70 S 0.87732384582143 0.75172520230896 0.37411300648030 32.065 > 18 71 S 0.37732384582143 0.75172520230896 0.87411300648030 32.065 > 18 72 S 0.87732384582143 0.75172520230896 0.87411300648030 32.065 > 18 *73 S 0.37660986552781 0.50000000000000 0.37501999299318 32.065 > 19 74 S 0.87660986552781 0.50000000000000 0.37501999299318 32.065 > 19 75 S 0.37660986552781 0.50000000000000 0.87501999299318 32.065 > 19 76 S 0.87660986552781 0.50000000000000 0.87501999299318 32.065 > 19 *77 S 0.12311347097779 0.62600884869876 0.37491467354437 32.065 > 20 78 S 0.62311347097779 0.62600884869876 0.37491467354437 32.065 > 20 79 S 0.12311347097779 0.62600884869876 0.87491467354437 32.065 > 20 80 S 0.62311347097779 0.62600884869876 0.87491467354437 32.065 > 20 81 S 0.12827295796291 0.00000000000000 0.11631698806303 32.065 > 21 82 S 0.62827295796291 0.00000000000000 0.11631698806303 32.065 > 21 83 S 0.12827295796291 0.00000000000000 0.61631698806303 32.065 > 21 84 S 0.62827295796291 0.00000000000000 0.61631698806303 32.065 > 21 85 S 0.37167944029889 0.88085507219660 0.11975735595018 32.065 > 22 86 S 0.87167944029889 0.88085507219660 0.11975735595018 32.065 > 22 87 S 0.37167944029889 0.88085507219660 0.61975735595018 32.065 > 22 88 S 0.87167944029889 0.88085507219660 0.61975735595018 32.065 > 22 89 S 0.12311347097779 0.37399115130124 0.37491467354437 32.065 > 23 90 S 0.62311347097779 0.37399115130124 0.37491467354437 32.065 > 23 91 S 0.12311347097779 0.37399115130124 0.87491467354437 32.065 > 23 92 S 0.62311347097779 0.37399115130124 0.87491467354437 32.065 > 23 93 S 0.37688652902221 0.62600884869876 0.12508532645563 32.065 > 24 94 S 0.87688652902221 0.62600884869876 0.12508532645563 32.065 > 24 95 S 0.37688652902221 0.62600884869876 0.62508532645563 32.065 > 24 96 S 0.87688652902221 0.62600884869876 0.62508532645563 32.065 > 24 97 S 0.37732384582143 0.24827479769104 0.37411300648030 32.065 > 25 98 S 0.87732384582143 0.24827479769104 0.37411300648030 32.065 > 25 99 S 0.37732384582143 0.24827479769104 0.87411300648030 32.065 > 25 100 S 0.87732384582143 0.24827479769104 0.87411300648030 32.065 > 25 101 S 0.12267615417857 0.75172520230896 0.12588699351970 32.065 > 26 102 S 0.62267615417857 0.75172520230896 0.12588699351970 32.065 > 26 103 S 0.12267615417857 0.75172520230896 0.62588699351970 32.065 > 26 104 S 0.62267615417857 0.75172520230896 0.62588699351970 32.065 > 26 105 S 0.12832055970111 0.11914492780340 0.38024264404982 32.065 > 27 106 S 0.62832055970111 0.11914492780340 0.38024264404982 32.065 > 27 107 S 0.12832055970111 0.11914492780340 0.88024264404982 32.065 > 27 108 S 0.62832055970111 0.11914492780340 0.88024264404982 32.065 > 27 109 S 0.37688652902221 0.37399115130124 0.12508532645563 32.065 > 28 110 S 0.87688652902221 0.37399115130124 0.12508532645563 32.065 > 28 111 S 0.37688652902221 0.37399115130124 0.62508532645563 32.065 > 28 112 S 0.87688652902221 0.37399115130124 0.62508532645563 32.065 > 28 113 S 0.12339013447219 0.50000000000000 0.12498000700682 32.065 > 29 114 S 0.62339013447219 0.50000000000000 0.12498000700682 32.065 > 29 115 S 0.12339013447219 0.50000000000000 0.62498000700682 32.065 > 29 116 S 0.62339013447219 0.50000000000000 0.62498000700682 32.065 > 29 117 S 0.37167944029889 0.11914492780340 0.11975735595018 32.065 > 30 118 S 0.87167944029889 0.11914492780340 0.11975735595018 32.065 > 30 119 S 0.37167944029889 0.11914492780340 0.61975735595018 32.065 > 30 120 S 0.87167944029889 0.11914492780340 0.61975735595018 32.065 > 30 121 S 0.12267615417857 0.24827479769104 0.12588699351970 32.065 > 31 122 S 0.62267615417857 0.24827479769104 0.12588699351970 32.065 > 31 123 S 0.12267615417857 0.24827479769104 0.62588699351970 32.065 > 31 124 S 0.62267615417857 0.24827479769104 0.62588699351970 32.065 > 31 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.6587146 0.0000000 -0.4028797 0.0000000 7.6020659 0.0000000 -0.4028792 0.0000000 6.7767291 -------------------------- Born effective charges -------------------------- 1 Li 1.6290392 -0.0000000 0.1501807 0.0000000 1.3804781 -0.0000000 0.1837058 -0.0000000 1.3522615 2 Li 1.7391185 -0.0000000 0.2152591 0.0000000 1.2184795 -0.0000000 0.1906861 -0.0000000 1.0597106 3 Li 1.5869993 -0.0000000 0.1357337 0.0000000 1.3718222 -0.0000000 0.1354117 -0.0000000 1.2577988 4 Li 1.6290392 -0.0000000 0.1501807 0.0000000 1.3804781 -0.0000000 0.1837058 -0.0000000 1.3522615 5 Li 1.5886556 -0.0000000 0.1338995 0.0000000 1.3489088 -0.0000000 0.1415902 -0.0000000 1.2644608 6 Li 1.5886556 -0.0000000 0.1338995 0.0000000 1.3489088 -0.0000000 0.1415902 -0.0000000 1.2644608 7 Li 1.7391185 -0.0000000 0.2152591 0.0000000 1.2184795 -0.0000000 0.1906861 -0.0000000 1.0597106 8 Y 2.1962792 -0.0000000 -0.7669300 0.0000000 4.1422597 -0.0000000 -0.7204133 -0.0000000 4.7789944 9 Y 2.6483264 -0.0000000 -0.5677985 0.0000000 4.6023067 -0.0000000 -0.5703681 -0.0000000 4.0117626 10 Y 2.5438836 -0.0000000 -0.7168958 0.0000000 4.8389312 -0.0000000 -0.7488562 -0.0000000 3.6522093 11 Y 2.6483264 -0.0000000 -0.5677985 0.0000000 4.6023067 -0.0000000 -0.5703681 -0.0000000 4.0117626 12 Y 2.1962792 -0.0000000 -0.7669300 0.0000000 4.1422597 -0.0000000 -0.7204133 -0.0000000 4.7789944 13 Y 2.6499911 -0.0000000 -0.5624132 0.0000000 4.7804631 -0.0000000 -0.5710054 -0.0000000 4.0353896 14 Y 2.5438836 -0.0000000 -0.7168958 0.0000000 4.8389312 -0.0000000 -0.7488562 -0.0000000 3.6522093 15 Zr 3.3797383 -0.0000000 -0.7893617 0.0000000 6.4059758 -0.0000000 -0.7743046 -0.0000000 5.4962550 16 S -1.9116672 -0.0000000 0.4422452 0.0000000 -2.4833956 -0.0000000 0.4397562 -0.0000000 -2.9463434 17 S -1.8545135 -0.2800971 0.2973772 -0.2682782 -3.2056739 -0.5033864 0.3078066 -0.5740541 -2.6839148 18 S -2.0900114 0.0103995 0.2236802 0.0000708 -2.8566011 -0.0373120 0.1941044 -0.0128718 -2.6505122 19 S -2.1183124 -0.0000000 0.2190825 0.0000000 -2.9404360 -0.0000000 0.2220502 -0.0000000 -2.6423780 20 S -2.1173188 0.0106255 0.2284315 0.0138049 -3.1310565 0.0104322 0.2314881 -0.0019113 -2.6282727 21 S -1.9116672 -0.0000000 0.4422452 0.0000000 -2.4833956 -0.0000000 0.4397562 -0.0000000 -2.9463434 22 S -1.8545135 0.2800971 0.2973772 0.2682782 -3.2056739 0.5033864 0.3078066 0.5740541 -2.6839148 23 S -2.1173188 -0.0106255 0.2284315 -0.0138049 -3.1310565 -0.0104322 0.2314881 0.0019113 -2.6282727 24 S -2.1173188 -0.0106255 0.2284315 -0.0138049 -3.1310565 -0.0104322 0.2314881 0.0019113 -2.6282727 25 S -2.0900114 -0.0103995 0.2236802 -0.0000708 -2.8566011 0.0373120 0.1941044 0.0128718 -2.6505122 26 S -2.0900114 -0.0103995 0.2236802 -0.0000708 -2.8566011 0.0373120 0.1941044 0.0128718 -2.6505122 27 S -1.8545135 0.2800971 0.2973772 0.2682782 -3.2056739 0.5033864 0.3078066 0.5740541 -2.6839148 28 S -2.1173188 0.0106255 0.2284315 0.0138049 -3.1310565 0.0104322 0.2314881 -0.0019113 -2.6282727 29 S -2.1183124 -0.0000000 0.2190825 0.0000000 -2.9404360 -0.0000000 0.2220502 -0.0000000 -2.6423780 30 S -1.8545135 -0.2800971 0.2973772 -0.2682782 -3.2056739 -0.5033864 0.3078066 -0.5740541 -2.6839148 31 S -2.0900114 0.0103995 0.2236802 0.0000708 -2.8566011 -0.0373120 0.1941044 -0.0128718 -2.6505122 ---------------------------------------------------------------------------- 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: 372/372 Permutation basis: 17670/17670 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4586 Number of blocks in projector: 4586 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1072 Use submatrix version of eigh solver. (1) Block: 500 / 1072 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 223 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1072 / 1072 (2) Block: 250 / 572 (2) 229 eigenvectors found. (2) Block: 500 / 572 (2) 235 eigenvectors found. (2) Block: 572 / 572 (2) 63 eigenvectors found. (2) Complementary block size: 45 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 550 eigenvectors found. (1) Complementary block size: 49 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 860 Use submatrix version of eigh solver. (1) Block: 500 / 860 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 860 / 860 (1) 354 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 860 Use submatrix version of eigh solver. (1) Block: 500 / 860 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 860 / 860 (1) 354 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 598 Use submatrix version of eigh solver. (1) Block: 598 / 598 (2) Block: 250 / 598 (2) 236 eigenvectors found. (2) Block: 500 / 598 (2) 238 eigenvectors found. (2) Block: 598 / 598 (2) 84 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 584 eigenvectors found. (1) Complementary block size: 13 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 598 Use submatrix version of eigh solver. (1) Block: 598 / 598 (2) Block: 250 / 598 (2) 236 eigenvectors found. (2) Block: 500 / 598 (2) 238 eigenvectors found. (2) Block: 598 / 598 (2) 84 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 584 eigenvectors found. (1) Complementary block size: 13 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 598 Use submatrix version of eigh solver. (1) Block: 598 / 598 (2) Block: 250 / 598 (2) 236 eigenvectors found. (2) Block: 500 / 598 (2) 238 eigenvectors found. (2) Block: 598 / 598 (2) 84 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 584 eigenvectors found. (1) Complementary block size: 13 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4586, 4505), data: False |-- (598, 584), data: False |-- (598, 584), data: False |-- (598, 26), data: (598, 40) @ (40, 26) |-- (98, 84), data: True |-- (250, 238), data: True |-- (250, 236), data: True |-- (598, 584), data: False |-- (598, 584), data: False |-- (598, 26), data: (598, 40) @ (40, 26) |-- (98, 84), data: True |-- (250, 238), data: True |-- (250, 236), data: True |-- (598, 584), data: False |-- (598, 584), data: False |-- (598, 26), data: (598, 40) @ (40, 26) |-- (98, 84), data: True |-- (250, 238), data: True |-- (250, 236), data: True |-- (860, 854), data: False |-- (860, 6), data: (860, 12) @ (12, 6) |-- (360, 354), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (860, 854), data: False |-- (860, 6), data: (860, 12) @ (12, 6) |-- (360, 354), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (1072, 1045), data: False |-- (1072, 22), data: (1072, 49) @ (49, 22) |-- (572, 550), data: False |-- (572, 23), data: (572, 45) @ (45, 23) |-- (72, 63), data: True |-- (250, 235), data: True |-- (250, 229), data: True |-- (500, 473), data: False |-- (500, 23), data: (500, 50) @ (50, 23) |-- (250, 223), data: True |-- (250, 227), data: True ----- Solver_atoms: 1 -- 124 / 124 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 960 - Time: 1.110 Solver_block: 200 / 960 - Time: 0.952 Solver_block: 300 / 960 - Time: 0.955 Solver_block: 400 / 960 - Time: 0.954 Solver_block: 500 / 960 - Time: 0.954 Solver_block: 600 / 960 - Time: 0.955 Solver_block: 700 / 960 - Time: 0.953 Solver_block: 800 / 960 - Time: 0.958 Solver_block: 900 / 960 - Time: 0.963 Solver_block: 960 / 960 - Time: 0.667 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 9.707 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 372/372 Permutation basis: 17670/17670 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4586 Number of blocks in projector: 4586 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1072 Use submatrix version of eigh solver. (1) Block: 500 / 1072 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 223 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1072 / 1072 (2) Block: 250 / 572 (2) 229 eigenvectors found. (2) Block: 500 / 572 (2) 235 eigenvectors found. (2) Block: 572 / 572 (2) 63 eigenvectors found. (2) Complementary block size: 45 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 550 eigenvectors found. (1) Complementary block size: 49 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 860 Use submatrix version of eigh solver. (1) Block: 500 / 860 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 860 / 860 (1) 354 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 860 Use submatrix version of eigh solver. (1) Block: 500 / 860 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 860 / 860 (1) 354 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 598 Use submatrix version of eigh solver. (1) Block: 598 / 598 (2) Block: 250 / 598 (2) 236 eigenvectors found. (2) Block: 500 / 598 (2) 238 eigenvectors found. (2) Block: 598 / 598 (2) 84 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 584 eigenvectors found. (1) Complementary block size: 13 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 598 Use submatrix version of eigh solver. (1) Block: 598 / 598 (2) Block: 250 / 598 (2) 236 eigenvectors found. (2) Block: 500 / 598 (2) 238 eigenvectors found. (2) Block: 598 / 598 (2) 84 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 584 eigenvectors found. (1) Complementary block size: 13 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 598 Use submatrix version of eigh solver. (1) Block: 598 / 598 (2) Block: 250 / 598 (2) 236 eigenvectors found. (2) Block: 500 / 598 (2) 238 eigenvectors found. (2) Block: 598 / 598 (2) 84 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 584 eigenvectors found. (1) Complementary block size: 13 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4586, 4505), data: False |-- (598, 584), data: False |-- (598, 584), data: False |-- (598, 26), data: (598, 40) @ (40, 26) |-- (98, 84), data: True |-- (250, 238), data: True |-- (250, 236), data: True |-- (598, 584), data: False |-- (598, 584), data: False |-- (598, 26), data: (598, 40) @ (40, 26) |-- (98, 84), data: True |-- (250, 238), data: True |-- (250, 236), data: True |-- (598, 584), data: False |-- (598, 584), data: False |-- (598, 26), data: (598, 40) @ (40, 26) |-- (98, 84), data: True |-- (250, 238), data: True |-- (250, 236), data: True |-- (860, 854), data: False |-- (860, 6), data: (860, 12) @ (12, 6) |-- (360, 354), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (860, 854), data: False |-- (860, 6), data: (860, 12) @ (12, 6) |-- (360, 354), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (1072, 1045), data: False |-- (1072, 22), data: (1072, 49) @ (49, 22) |-- (572, 550), data: False |-- (572, 23), data: (572, 45) @ (45, 23) |-- (72, 63), data: True |-- (250, 235), data: True |-- (250, 229), data: True |-- (500, 473), data: False |-- (500, 23), data: (500, 50) @ (50, 23) |-- (250, 223), data: True |-- (250, 227), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:33:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:33:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2/m (10) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.443167190152292 0.000000000000000 0.000000000000000 b 0.000000000000000 15.372230979999999 0.000000000000000 c -2.264931888068998 0.000000000000000 6.262528047607425 Atomic positions (fractional): 1 Li 0.00000000000000 0.75065200534156 0.50000000000000 6.941 2 Li 0.00000000000000 0.87757097799050 0.00000000000000 6.941 3 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 4 Li 0.00000000000000 0.24934799465843 0.50000000000000 6.941 5 Li 0.00000000000000 0.62579902399511 0.00000000000000 6.941 6 Li 0.00000000000000 0.37420097600489 0.00000000000000 6.941 7 Li 0.00000000000000 0.12242902200950 0.00000000000000 6.941 8 Y 0.50000000000000 0.87762547491426 0.50000000000000 88.906 9 Y 0.50000000000000 0.62590099308318 0.50000000000000 88.906 10 Y 0.50000000000000 0.75224282670859 0.00000000000000 88.906 11 Y 0.50000000000000 0.37409900691682 0.50000000000000 88.906 12 Y 0.50000000000000 0.12237452508575 0.50000000000000 88.906 13 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 14 Y 0.50000000000000 0.24775717329141 0.00000000000000 88.906 15 Zr 0.50000000000000 0.00000000000000 0.00000000000000 91.224 16 S 0.74345408407418 0.00000000000000 0.76736602387394 32.065 17 S 0.25664111940221 0.88085507219660 0.76048528809964 32.065 18 S 0.75464769164286 0.75172520230896 0.74822601296059 32.065 19 S 0.75321973105561 0.50000000000000 0.75003998598637 32.065 20 S 0.24622694195558 0.62600884869876 0.74982934708874 32.065 21 S 0.25654591592582 0.00000000000000 0.23263397612606 32.065 22 S 0.74335888059779 0.88085507219660 0.23951471190036 32.065 23 S 0.24622694195558 0.37399115130124 0.74982934708874 32.065 24 S 0.75377305804442 0.62600884869876 0.25017065291126 32.065 25 S 0.75464769164286 0.24827479769104 0.74822601296059 32.065 26 S 0.24535230835714 0.75172520230896 0.25177398703941 32.065 27 S 0.25664111940221 0.11914492780340 0.76048528809964 32.065 28 S 0.75377305804442 0.37399115130124 0.25017065291126 32.065 29 S 0.24678026894439 0.50000000000000 0.24996001401363 32.065 30 S 0.74335888059779 0.11914492780340 0.23951471190036 32.065 31 S 0.24535230835714 0.24827479769104 0.25177398703941 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.886334380304584 0.000000000000000 0.000000000000000 b 0.000000000000000 15.372230979999999 0.000000000000000 c -4.529863776137996 0.000000000000000 12.525056095214850 Atomic positions (fractional): 1 Li 0.00000000000000 0.75065200534156 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.75065200534156 0.25000000000000 6.941 > 1 3 Li 0.00000000000000 0.75065200534156 0.75000000000000 6.941 > 1 4 Li 0.50000000000000 0.75065200534156 0.75000000000000 6.941 > 1 5 Li 0.00000000000000 0.87757097799050 0.00000000000000 6.941 > 5 6 Li 0.50000000000000 0.87757097799050 0.00000000000000 6.941 > 5 7 Li 0.00000000000000 0.87757097799050 0.50000000000000 6.941 > 5 8 Li 0.50000000000000 0.87757097799050 0.50000000000000 6.941 > 5 9 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 9 10 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 9 11 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 9 12 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 9 13 Li 0.00000000000000 0.24934799465843 0.25000000000000 6.941 > 13 14 Li 0.50000000000000 0.24934799465843 0.25000000000000 6.941 > 13 15 Li 0.00000000000000 0.24934799465843 0.75000000000000 6.941 > 13 16 Li 0.50000000000000 0.24934799465843 0.75000000000000 6.941 > 13 17 Li 0.00000000000000 0.62579902399511 0.00000000000000 6.941 > 17 18 Li 0.50000000000000 0.62579902399511 0.00000000000000 6.941 > 17 19 Li 0.00000000000000 0.62579902399511 0.50000000000000 6.941 > 17 20 Li 0.50000000000000 0.62579902399511 0.50000000000000 6.941 > 17 21 Li 0.00000000000000 0.37420097600489 0.00000000000000 6.941 > 21 22 Li 0.50000000000000 0.37420097600489 0.00000000000000 6.941 > 21 23 Li 0.00000000000000 0.37420097600489 0.50000000000000 6.941 > 21 24 Li 0.50000000000000 0.37420097600489 0.50000000000000 6.941 > 21 25 Li 0.00000000000000 0.12242902200950 0.00000000000000 6.941 > 25 26 Li 0.50000000000000 0.12242902200950 0.00000000000000 6.941 > 25 27 Li 0.00000000000000 0.12242902200950 0.50000000000000 6.941 > 25 28 Li 0.50000000000000 0.12242902200950 0.50000000000000 6.941 > 25 29 Y 0.25000000000000 0.87762547491426 0.25000000000000 88.906 > 29 30 Y 0.75000000000000 0.87762547491426 0.25000000000000 88.906 > 29 31 Y 0.25000000000000 0.87762547491426 0.75000000000000 88.906 > 29 32 Y 0.75000000000000 0.87762547491426 0.75000000000000 88.906 > 29 33 Y 0.25000000000000 0.62590099308318 0.25000000000000 88.906 > 33 34 Y 0.75000000000000 0.62590099308318 0.25000000000000 88.906 > 33 35 Y 0.25000000000000 0.62590099308318 0.75000000000000 88.906 > 33 36 Y 0.75000000000000 0.62590099308318 0.75000000000000 88.906 > 33 37 Y 0.25000000000000 0.75224282670859 0.00000000000000 88.906 > 37 38 Y 0.75000000000000 0.75224282670859 0.00000000000000 88.906 > 37 39 Y 0.25000000000000 0.75224282670859 0.50000000000000 88.906 > 37 40 Y 0.75000000000000 0.75224282670859 0.50000000000000 88.906 > 37 41 Y 0.25000000000000 0.37409900691682 0.25000000000000 88.906 > 41 42 Y 0.75000000000000 0.37409900691682 0.25000000000000 88.906 > 41 43 Y 0.25000000000000 0.37409900691682 0.75000000000000 88.906 > 41 44 Y 0.75000000000000 0.37409900691682 0.75000000000000 88.906 > 41 45 Y 0.25000000000000 0.12237452508575 0.25000000000000 88.906 > 45 46 Y 0.75000000000000 0.12237452508575 0.25000000000000 88.906 > 45 47 Y 0.25000000000000 0.12237452508575 0.75000000000000 88.906 > 45 48 Y 0.75000000000000 0.12237452508575 0.75000000000000 88.906 > 45 49 Y 0.25000000000000 0.50000000000000 0.00000000000000 88.906 > 49 50 Y 0.75000000000000 0.50000000000000 0.00000000000000 88.906 > 49 51 Y 0.25000000000000 0.50000000000000 0.50000000000000 88.906 > 49 52 Y 0.75000000000000 0.50000000000000 0.50000000000000 88.906 > 49 53 Y 0.25000000000000 0.24775717329141 0.00000000000000 88.906 > 53 54 Y 0.75000000000000 0.24775717329141 0.00000000000000 88.906 > 53 55 Y 0.25000000000000 0.24775717329141 0.50000000000000 88.906 > 53 56 Y 0.75000000000000 0.24775717329141 0.50000000000000 88.906 > 53 57 Zr 0.25000000000000 0.00000000000000 0.00000000000000 91.224 > 57 58 Zr 0.75000000000000 0.00000000000000 0.00000000000000 91.224 > 57 59 Zr 0.25000000000000 0.00000000000000 0.50000000000000 91.224 > 57 60 Zr 0.75000000000000 0.00000000000000 0.50000000000000 91.224 > 57 61 S 0.37172704203709 0.00000000000000 0.38368301193697 32.065 > 61 62 S 0.87172704203709 0.00000000000000 0.38368301193697 32.065 > 61 63 S 0.37172704203709 0.00000000000000 0.88368301193697 32.065 > 61 64 S 0.87172704203709 0.00000000000000 0.88368301193697 32.065 > 61 65 S 0.12832055970111 0.88085507219660 0.38024264404982 32.065 > 65 66 S 0.62832055970111 0.88085507219660 0.38024264404982 32.065 > 65 67 S 0.12832055970111 0.88085507219660 0.88024264404982 32.065 > 65 68 S 0.62832055970111 0.88085507219660 0.88024264404982 32.065 > 65 69 S 0.37732384582143 0.75172520230896 0.37411300648030 32.065 > 69 70 S 0.87732384582143 0.75172520230896 0.37411300648030 32.065 > 69 71 S 0.37732384582143 0.75172520230896 0.87411300648030 32.065 > 69 72 S 0.87732384582143 0.75172520230896 0.87411300648030 32.065 > 69 73 S 0.37660986552781 0.50000000000000 0.37501999299318 32.065 > 73 74 S 0.87660986552781 0.50000000000000 0.37501999299318 32.065 > 73 75 S 0.37660986552781 0.50000000000000 0.87501999299318 32.065 > 73 76 S 0.87660986552781 0.50000000000000 0.87501999299318 32.065 > 73 77 S 0.12311347097779 0.62600884869876 0.37491467354437 32.065 > 77 78 S 0.62311347097779 0.62600884869876 0.37491467354437 32.065 > 77 79 S 0.12311347097779 0.62600884869876 0.87491467354437 32.065 > 77 80 S 0.62311347097779 0.62600884869876 0.87491467354437 32.065 > 77 81 S 0.12827295796291 0.00000000000000 0.11631698806303 32.065 > 81 82 S 0.62827295796291 0.00000000000000 0.11631698806303 32.065 > 81 83 S 0.12827295796291 0.00000000000000 0.61631698806303 32.065 > 81 84 S 0.62827295796291 0.00000000000000 0.61631698806303 32.065 > 81 85 S 0.37167944029889 0.88085507219660 0.11975735595018 32.065 > 85 86 S 0.87167944029889 0.88085507219660 0.11975735595018 32.065 > 85 87 S 0.37167944029889 0.88085507219660 0.61975735595018 32.065 > 85 88 S 0.87167944029889 0.88085507219660 0.61975735595018 32.065 > 85 89 S 0.12311347097779 0.37399115130124 0.37491467354437 32.065 > 89 90 S 0.62311347097779 0.37399115130124 0.37491467354437 32.065 > 89 91 S 0.12311347097779 0.37399115130124 0.87491467354437 32.065 > 89 92 S 0.62311347097779 0.37399115130124 0.87491467354437 32.065 > 89 93 S 0.37688652902221 0.62600884869876 0.12508532645563 32.065 > 93 94 S 0.87688652902221 0.62600884869876 0.12508532645563 32.065 > 93 95 S 0.37688652902221 0.62600884869876 0.62508532645563 32.065 > 93 96 S 0.87688652902221 0.62600884869876 0.62508532645563 32.065 > 93 97 S 0.37732384582143 0.24827479769104 0.37411300648030 32.065 > 97 98 S 0.87732384582143 0.24827479769104 0.37411300648030 32.065 > 97 99 S 0.37732384582143 0.24827479769104 0.87411300648030 32.065 > 97 100 S 0.87732384582143 0.24827479769104 0.87411300648030 32.065 > 97 101 S 0.12267615417857 0.75172520230896 0.12588699351970 32.065 > 101 102 S 0.62267615417857 0.75172520230896 0.12588699351970 32.065 > 101 103 S 0.12267615417857 0.75172520230896 0.62588699351970 32.065 > 101 104 S 0.62267615417857 0.75172520230896 0.62588699351970 32.065 > 101 105 S 0.12832055970111 0.11914492780340 0.38024264404982 32.065 > 105 106 S 0.62832055970111 0.11914492780340 0.38024264404982 32.065 > 105 107 S 0.12832055970111 0.11914492780340 0.88024264404982 32.065 > 105 108 S 0.62832055970111 0.11914492780340 0.88024264404982 32.065 > 105 109 S 0.37688652902221 0.37399115130124 0.12508532645563 32.065 > 109 110 S 0.87688652902221 0.37399115130124 0.12508532645563 32.065 > 109 111 S 0.37688652902221 0.37399115130124 0.62508532645563 32.065 > 109 112 S 0.87688652902221 0.37399115130124 0.62508532645563 32.065 > 109 113 S 0.12339013447219 0.50000000000000 0.12498000700682 32.065 > 113 114 S 0.62339013447219 0.50000000000000 0.12498000700682 32.065 > 113 115 S 0.12339013447219 0.50000000000000 0.62498000700682 32.065 > 113 116 S 0.62339013447219 0.50000000000000 0.62498000700682 32.065 > 113 117 S 0.37167944029889 0.11914492780340 0.11975735595018 32.065 > 117 118 S 0.87167944029889 0.11914492780340 0.11975735595018 32.065 > 117 119 S 0.37167944029889 0.11914492780340 0.61975735595018 32.065 > 117 120 S 0.87167944029889 0.11914492780340 0.61975735595018 32.065 > 117 121 S 0.12267615417857 0.24827479769104 0.12588699351970 32.065 > 121 122 S 0.62267615417857 0.24827479769104 0.12588699351970 32.065 > 121 123 S 0.12267615417857 0.24827479769104 0.62588699351970 32.065 > 121 124 S 0.62267615417857 0.24827479769104 0.62588699351970 32.065 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.6587146 0.0000000 -0.4028797 0.0000000 7.6020659 0.0000000 -0.4028792 0.0000000 6.7767291 -------------------------- Born effective charges -------------------------- 1 Li 1.6290392 -0.0000000 0.1501807 0.0000000 1.3804781 -0.0000000 0.1837058 -0.0000000 1.3522615 2 Li 1.7391185 -0.0000000 0.2152591 0.0000000 1.2184795 -0.0000000 0.1906861 -0.0000000 1.0597106 3 Li 1.5869993 -0.0000000 0.1357337 0.0000000 1.3718222 -0.0000000 0.1354117 -0.0000000 1.2577988 4 Li 1.6290392 -0.0000000 0.1501807 0.0000000 1.3804781 -0.0000000 0.1837058 -0.0000000 1.3522615 5 Li 1.5886556 -0.0000000 0.1338995 0.0000000 1.3489088 -0.0000000 0.1415902 -0.0000000 1.2644608 6 Li 1.5886556 -0.0000000 0.1338995 0.0000000 1.3489088 -0.0000000 0.1415902 -0.0000000 1.2644608 7 Li 1.7391185 -0.0000000 0.2152591 0.0000000 1.2184795 -0.0000000 0.1906861 -0.0000000 1.0597106 8 Y 2.1962792 -0.0000000 -0.7669300 0.0000000 4.1422597 -0.0000000 -0.7204133 -0.0000000 4.7789944 9 Y 2.6483264 -0.0000000 -0.5677985 0.0000000 4.6023067 -0.0000000 -0.5703681 -0.0000000 4.0117626 10 Y 2.5438836 -0.0000000 -0.7168958 0.0000000 4.8389312 -0.0000000 -0.7488562 -0.0000000 3.6522093 11 Y 2.6483264 -0.0000000 -0.5677985 0.0000000 4.6023067 -0.0000000 -0.5703681 -0.0000000 4.0117626 12 Y 2.1962792 -0.0000000 -0.7669300 0.0000000 4.1422597 -0.0000000 -0.7204133 -0.0000000 4.7789944 13 Y 2.6499911 -0.0000000 -0.5624132 0.0000000 4.7804631 -0.0000000 -0.5710054 -0.0000000 4.0353896 14 Y 2.5438836 -0.0000000 -0.7168958 0.0000000 4.8389312 -0.0000000 -0.7488562 -0.0000000 3.6522093 15 Zr 3.3797383 -0.0000000 -0.7893617 0.0000000 6.4059758 -0.0000000 -0.7743046 -0.0000000 5.4962550 16 S -1.9116672 -0.0000000 0.4422452 0.0000000 -2.4833956 -0.0000000 0.4397562 -0.0000000 -2.9463434 17 S -1.8545135 -0.2800971 0.2973772 -0.2682782 -3.2056739 -0.5033864 0.3078066 -0.5740541 -2.6839148 18 S -2.0900114 0.0103995 0.2236802 0.0000708 -2.8566011 -0.0373120 0.1941044 -0.0128718 -2.6505122 19 S -2.1183124 -0.0000000 0.2190825 0.0000000 -2.9404360 -0.0000000 0.2220502 -0.0000000 -2.6423780 20 S -2.1173188 0.0106255 0.2284315 0.0138049 -3.1310565 0.0104322 0.2314881 -0.0019113 -2.6282727 21 S -1.9116672 -0.0000000 0.4422452 0.0000000 -2.4833956 -0.0000000 0.4397562 -0.0000000 -2.9463434 22 S -1.8545135 0.2800971 0.2973772 0.2682782 -3.2056739 0.5033864 0.3078066 0.5740541 -2.6839148 23 S -2.1173188 -0.0106255 0.2284315 -0.0138049 -3.1310565 -0.0104322 0.2314881 0.0019113 -2.6282727 24 S -2.1173188 -0.0106255 0.2284315 -0.0138049 -3.1310565 -0.0104322 0.2314881 0.0019113 -2.6282727 25 S -2.0900114 -0.0103995 0.2236802 -0.0000708 -2.8566011 0.0373120 0.1941044 0.0128718 -2.6505122 26 S -2.0900114 -0.0103995 0.2236802 -0.0000708 -2.8566011 0.0373120 0.1941044 0.0128718 -2.6505122 27 S -1.8545135 0.2800971 0.2973772 0.2682782 -3.2056739 0.5033864 0.3078066 0.5740541 -2.6839148 28 S -2.1173188 0.0106255 0.2284315 0.0138049 -3.1310565 0.0104322 0.2314881 -0.0019113 -2.6282727 29 S -2.1183124 -0.0000000 0.2190825 0.0000000 -2.9404360 -0.0000000 0.2220502 -0.0000000 -2.6423780 30 S -1.8545135 -0.2800971 0.2973772 -0.2682782 -3.2056739 -0.5033864 0.3078066 -0.5740541 -2.6839148 31 S -2.0900114 0.0103995 0.2236802 0.0000708 -2.8566011 -0.0373120 0.1941044 -0.0128718 -2.6505122 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0034 0.0000 0.0094] [ 0.0034 0.0000 -0.0094] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0034 0.0000 0.0094] [ 0.0034 0.0000 -0.0094] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0034 0.0000 0.0094] [ 0.0034 0.0000 -0.0094] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0034 0.0000 0.0094] [ 0.0034 0.0000 -0.0094] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0034 0.0000 0.0094] [ 0.0034 0.0000 -0.0094] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0034 0.0000 0.0094] [ 0.0034 0.0000 -0.0094] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0034 0.0000 0.0094] [ 0.0034 0.0000 -0.0094] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0034 0.0000 0.0094] [ 0.0034 0.0000 -0.0094] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0034 0.0000 0.0094] [ 0.0034 0.0000 -0.0094] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0034 0.0000 0.0094] [ 0.0034 0.0000 -0.0094] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0034 0.0000 0.0094] [ 0.0034 0.0000 -0.0094] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0034 0.0000 0.0094] [ 0.0034 0.0000 -0.0094] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0034 0.0000 0.0094] [ 0.0034 0.0000 -0.0094] Computing fc3[ 77, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0034 0.0000 0.0094] [ 0.0034 0.0000 -0.0094] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000003 (xxx) 0.00000003 (xxx) 0.00000003 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000002 (xz) -0.00000002 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:34:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:34:56]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2/m (10) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.443167190152292 0.000000000000000 0.000000000000000 b 0.000000000000000 15.372230979999999 0.000000000000000 c -2.264931888068998 0.000000000000000 6.262528047607425 Atomic positions (fractional): 1 Li 0.00000000000000 0.75065200534156 0.50000000000000 6.941 2 Li 0.00000000000000 0.87757097799050 0.00000000000000 6.941 3 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 4 Li 0.00000000000000 0.24934799465843 0.50000000000000 6.941 5 Li 0.00000000000000 0.62579902399511 0.00000000000000 6.941 6 Li 0.00000000000000 0.37420097600489 0.00000000000000 6.941 7 Li 0.00000000000000 0.12242902200950 0.00000000000000 6.941 8 Y 0.50000000000000 0.87762547491426 0.50000000000000 88.906 9 Y 0.50000000000000 0.62590099308318 0.50000000000000 88.906 10 Y 0.50000000000000 0.75224282670859 0.00000000000000 88.906 11 Y 0.50000000000000 0.37409900691682 0.50000000000000 88.906 12 Y 0.50000000000000 0.12237452508575 0.50000000000000 88.906 13 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 14 Y 0.50000000000000 0.24775717329141 0.00000000000000 88.906 15 Zr 0.50000000000000 0.00000000000000 0.00000000000000 91.224 16 S 0.74345408407418 0.00000000000000 0.76736602387394 32.065 17 S 0.25664111940221 0.88085507219660 0.76048528809964 32.065 18 S 0.75464769164286 0.75172520230896 0.74822601296059 32.065 19 S 0.75321973105561 0.50000000000000 0.75003998598637 32.065 20 S 0.24622694195558 0.62600884869876 0.74982934708874 32.065 21 S 0.25654591592582 0.00000000000000 0.23263397612606 32.065 22 S 0.74335888059779 0.88085507219660 0.23951471190036 32.065 23 S 0.24622694195558 0.37399115130124 0.74982934708874 32.065 24 S 0.75377305804442 0.62600884869876 0.25017065291126 32.065 25 S 0.75464769164286 0.24827479769104 0.74822601296059 32.065 26 S 0.24535230835714 0.75172520230896 0.25177398703941 32.065 27 S 0.25664111940221 0.11914492780340 0.76048528809964 32.065 28 S 0.75377305804442 0.37399115130124 0.25017065291126 32.065 29 S 0.24678026894439 0.50000000000000 0.24996001401363 32.065 30 S 0.74335888059779 0.11914492780340 0.23951471190036 32.065 31 S 0.24535230835714 0.24827479769104 0.25177398703941 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.886334380304584 0.000000000000000 0.000000000000000 b 0.000000000000000 15.372230979999999 0.000000000000000 c -4.529863776137996 0.000000000000000 12.525056095214850 Atomic positions (fractional): 1 Li 0.00000000000000 0.75065200534156 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.75065200534156 0.25000000000000 6.941 > 1 3 Li 0.00000000000000 0.75065200534156 0.75000000000000 6.941 > 1 4 Li 0.50000000000000 0.75065200534156 0.75000000000000 6.941 > 1 5 Li 0.00000000000000 0.87757097799050 0.00000000000000 6.941 > 5 6 Li 0.50000000000000 0.87757097799050 0.00000000000000 6.941 > 5 7 Li 0.00000000000000 0.87757097799050 0.50000000000000 6.941 > 5 8 Li 0.50000000000000 0.87757097799050 0.50000000000000 6.941 > 5 9 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 9 10 Li 0.50000000000000 0.50000000000000 0.25000000000000 6.941 > 9 11 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 9 12 Li 0.50000000000000 0.50000000000000 0.75000000000000 6.941 > 9 13 Li 0.00000000000000 0.24934799465843 0.25000000000000 6.941 > 13 14 Li 0.50000000000000 0.24934799465843 0.25000000000000 6.941 > 13 15 Li 0.00000000000000 0.24934799465843 0.75000000000000 6.941 > 13 16 Li 0.50000000000000 0.24934799465843 0.75000000000000 6.941 > 13 17 Li 0.00000000000000 0.62579902399511 0.00000000000000 6.941 > 17 18 Li 0.50000000000000 0.62579902399511 0.00000000000000 6.941 > 17 19 Li 0.00000000000000 0.62579902399511 0.50000000000000 6.941 > 17 20 Li 0.50000000000000 0.62579902399511 0.50000000000000 6.941 > 17 21 Li 0.00000000000000 0.37420097600489 0.00000000000000 6.941 > 21 22 Li 0.50000000000000 0.37420097600489 0.00000000000000 6.941 > 21 23 Li 0.00000000000000 0.37420097600489 0.50000000000000 6.941 > 21 24 Li 0.50000000000000 0.37420097600489 0.50000000000000 6.941 > 21 25 Li 0.00000000000000 0.12242902200950 0.00000000000000 6.941 > 25 26 Li 0.50000000000000 0.12242902200950 0.00000000000000 6.941 > 25 27 Li 0.00000000000000 0.12242902200950 0.50000000000000 6.941 > 25 28 Li 0.50000000000000 0.12242902200950 0.50000000000000 6.941 > 25 29 Y 0.25000000000000 0.87762547491426 0.25000000000000 88.906 > 29 30 Y 0.75000000000000 0.87762547491426 0.25000000000000 88.906 > 29 31 Y 0.25000000000000 0.87762547491426 0.75000000000000 88.906 > 29 32 Y 0.75000000000000 0.87762547491426 0.75000000000000 88.906 > 29 33 Y 0.25000000000000 0.62590099308318 0.25000000000000 88.906 > 33 34 Y 0.75000000000000 0.62590099308318 0.25000000000000 88.906 > 33 35 Y 0.25000000000000 0.62590099308318 0.75000000000000 88.906 > 33 36 Y 0.75000000000000 0.62590099308318 0.75000000000000 88.906 > 33 37 Y 0.25000000000000 0.75224282670859 0.00000000000000 88.906 > 37 38 Y 0.75000000000000 0.75224282670859 0.00000000000000 88.906 > 37 39 Y 0.25000000000000 0.75224282670859 0.50000000000000 88.906 > 37 40 Y 0.75000000000000 0.75224282670859 0.50000000000000 88.906 > 37 41 Y 0.25000000000000 0.37409900691682 0.25000000000000 88.906 > 41 42 Y 0.75000000000000 0.37409900691682 0.25000000000000 88.906 > 41 43 Y 0.25000000000000 0.37409900691682 0.75000000000000 88.906 > 41 44 Y 0.75000000000000 0.37409900691682 0.75000000000000 88.906 > 41 45 Y 0.25000000000000 0.12237452508575 0.25000000000000 88.906 > 45 46 Y 0.75000000000000 0.12237452508575 0.25000000000000 88.906 > 45 47 Y 0.25000000000000 0.12237452508575 0.75000000000000 88.906 > 45 48 Y 0.75000000000000 0.12237452508575 0.75000000000000 88.906 > 45 49 Y 0.25000000000000 0.50000000000000 0.00000000000000 88.906 > 49 50 Y 0.75000000000000 0.50000000000000 0.00000000000000 88.906 > 49 51 Y 0.25000000000000 0.50000000000000 0.50000000000000 88.906 > 49 52 Y 0.75000000000000 0.50000000000000 0.50000000000000 88.906 > 49 53 Y 0.25000000000000 0.24775717329141 0.00000000000000 88.906 > 53 54 Y 0.75000000000000 0.24775717329141 0.00000000000000 88.906 > 53 55 Y 0.25000000000000 0.24775717329141 0.50000000000000 88.906 > 53 56 Y 0.75000000000000 0.24775717329141 0.50000000000000 88.906 > 53 57 Zr 0.25000000000000 0.00000000000000 0.00000000000000 91.224 > 57 58 Zr 0.75000000000000 0.00000000000000 0.00000000000000 91.224 > 57 59 Zr 0.25000000000000 0.00000000000000 0.50000000000000 91.224 > 57 60 Zr 0.75000000000000 0.00000000000000 0.50000000000000 91.224 > 57 61 S 0.37172704203709 0.00000000000000 0.38368301193697 32.065 > 61 62 S 0.87172704203709 0.00000000000000 0.38368301193697 32.065 > 61 63 S 0.37172704203709 0.00000000000000 0.88368301193697 32.065 > 61 64 S 0.87172704203709 0.00000000000000 0.88368301193697 32.065 > 61 65 S 0.12832055970111 0.88085507219660 0.38024264404982 32.065 > 65 66 S 0.62832055970111 0.88085507219660 0.38024264404982 32.065 > 65 67 S 0.12832055970111 0.88085507219660 0.88024264404982 32.065 > 65 68 S 0.62832055970111 0.88085507219660 0.88024264404982 32.065 > 65 69 S 0.37732384582143 0.75172520230896 0.37411300648030 32.065 > 69 70 S 0.87732384582143 0.75172520230896 0.37411300648030 32.065 > 69 71 S 0.37732384582143 0.75172520230896 0.87411300648030 32.065 > 69 72 S 0.87732384582143 0.75172520230896 0.87411300648030 32.065 > 69 73 S 0.37660986552781 0.50000000000000 0.37501999299318 32.065 > 73 74 S 0.87660986552781 0.50000000000000 0.37501999299318 32.065 > 73 75 S 0.37660986552781 0.50000000000000 0.87501999299318 32.065 > 73 76 S 0.87660986552781 0.50000000000000 0.87501999299318 32.065 > 73 77 S 0.12311347097779 0.62600884869876 0.37491467354437 32.065 > 77 78 S 0.62311347097779 0.62600884869876 0.37491467354437 32.065 > 77 79 S 0.12311347097779 0.62600884869876 0.87491467354437 32.065 > 77 80 S 0.62311347097779 0.62600884869876 0.87491467354437 32.065 > 77 81 S 0.12827295796291 0.00000000000000 0.11631698806303 32.065 > 81 82 S 0.62827295796291 0.00000000000000 0.11631698806303 32.065 > 81 83 S 0.12827295796291 0.00000000000000 0.61631698806303 32.065 > 81 84 S 0.62827295796291 0.00000000000000 0.61631698806303 32.065 > 81 85 S 0.37167944029889 0.88085507219660 0.11975735595018 32.065 > 85 86 S 0.87167944029889 0.88085507219660 0.11975735595018 32.065 > 85 87 S 0.37167944029889 0.88085507219660 0.61975735595018 32.065 > 85 88 S 0.87167944029889 0.88085507219660 0.61975735595018 32.065 > 85 89 S 0.12311347097779 0.37399115130124 0.37491467354437 32.065 > 89 90 S 0.62311347097779 0.37399115130124 0.37491467354437 32.065 > 89 91 S 0.12311347097779 0.37399115130124 0.87491467354437 32.065 > 89 92 S 0.62311347097779 0.37399115130124 0.87491467354437 32.065 > 89 93 S 0.37688652902221 0.62600884869876 0.12508532645563 32.065 > 93 94 S 0.87688652902221 0.62600884869876 0.12508532645563 32.065 > 93 95 S 0.37688652902221 0.62600884869876 0.62508532645563 32.065 > 93 96 S 0.87688652902221 0.62600884869876 0.62508532645563 32.065 > 93 97 S 0.37732384582143 0.24827479769104 0.37411300648030 32.065 > 97 98 S 0.87732384582143 0.24827479769104 0.37411300648030 32.065 > 97 99 S 0.37732384582143 0.24827479769104 0.87411300648030 32.065 > 97 100 S 0.87732384582143 0.24827479769104 0.87411300648030 32.065 > 97 101 S 0.12267615417857 0.75172520230896 0.12588699351970 32.065 > 101 102 S 0.62267615417857 0.75172520230896 0.12588699351970 32.065 > 101 103 S 0.12267615417857 0.75172520230896 0.62588699351970 32.065 > 101 104 S 0.62267615417857 0.75172520230896 0.62588699351970 32.065 > 101 105 S 0.12832055970111 0.11914492780340 0.38024264404982 32.065 > 105 106 S 0.62832055970111 0.11914492780340 0.38024264404982 32.065 > 105 107 S 0.12832055970111 0.11914492780340 0.88024264404982 32.065 > 105 108 S 0.62832055970111 0.11914492780340 0.88024264404982 32.065 > 105 109 S 0.37688652902221 0.37399115130124 0.12508532645563 32.065 > 109 110 S 0.87688652902221 0.37399115130124 0.12508532645563 32.065 > 109 111 S 0.37688652902221 0.37399115130124 0.62508532645563 32.065 > 109 112 S 0.87688652902221 0.37399115130124 0.62508532645563 32.065 > 109 113 S 0.12339013447219 0.50000000000000 0.12498000700682 32.065 > 113 114 S 0.62339013447219 0.50000000000000 0.12498000700682 32.065 > 113 115 S 0.12339013447219 0.50000000000000 0.62498000700682 32.065 > 113 116 S 0.62339013447219 0.50000000000000 0.62498000700682 32.065 > 113 117 S 0.37167944029889 0.11914492780340 0.11975735595018 32.065 > 117 118 S 0.87167944029889 0.11914492780340 0.11975735595018 32.065 > 117 119 S 0.37167944029889 0.11914492780340 0.61975735595018 32.065 > 117 120 S 0.87167944029889 0.11914492780340 0.61975735595018 32.065 > 117 121 S 0.12267615417857 0.24827479769104 0.12588699351970 32.065 > 121 122 S 0.62267615417857 0.24827479769104 0.12588699351970 32.065 > 121 123 S 0.12267615417857 0.24827479769104 0.62588699351970 32.065 > 121 124 S 0.62267615417857 0.24827479769104 0.62588699351970 32.065 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.6587146 0.0000000 -0.4028797 0.0000000 7.6020659 0.0000000 -0.4028792 0.0000000 6.7767291 -------------------------- Born effective charges -------------------------- 1 Li 1.6290392 -0.0000000 0.1501807 0.0000000 1.3804781 -0.0000000 0.1837058 -0.0000000 1.3522615 2 Li 1.7391185 -0.0000000 0.2152591 0.0000000 1.2184795 -0.0000000 0.1906861 -0.0000000 1.0597106 3 Li 1.5869993 -0.0000000 0.1357337 0.0000000 1.3718222 -0.0000000 0.1354117 -0.0000000 1.2577988 4 Li 1.6290392 -0.0000000 0.1501807 0.0000000 1.3804781 -0.0000000 0.1837058 -0.0000000 1.3522615 5 Li 1.5886556 -0.0000000 0.1338995 0.0000000 1.3489088 -0.0000000 0.1415902 -0.0000000 1.2644608 6 Li 1.5886556 -0.0000000 0.1338995 0.0000000 1.3489088 -0.0000000 0.1415902 -0.0000000 1.2644608 7 Li 1.7391185 -0.0000000 0.2152591 0.0000000 1.2184795 -0.0000000 0.1906861 -0.0000000 1.0597106 8 Y 2.1962792 -0.0000000 -0.7669300 0.0000000 4.1422597 -0.0000000 -0.7204133 -0.0000000 4.7789944 9 Y 2.6483264 -0.0000000 -0.5677985 0.0000000 4.6023067 -0.0000000 -0.5703681 -0.0000000 4.0117626 10 Y 2.5438836 -0.0000000 -0.7168958 0.0000000 4.8389312 -0.0000000 -0.7488562 -0.0000000 3.6522093 11 Y 2.6483264 -0.0000000 -0.5677985 0.0000000 4.6023067 -0.0000000 -0.5703681 -0.0000000 4.0117626 12 Y 2.1962792 -0.0000000 -0.7669300 0.0000000 4.1422597 -0.0000000 -0.7204133 -0.0000000 4.7789944 13 Y 2.6499911 -0.0000000 -0.5624132 0.0000000 4.7804631 -0.0000000 -0.5710054 -0.0000000 4.0353896 14 Y 2.5438836 -0.0000000 -0.7168958 0.0000000 4.8389312 -0.0000000 -0.7488562 -0.0000000 3.6522093 15 Zr 3.3797383 -0.0000000 -0.7893617 0.0000000 6.4059758 -0.0000000 -0.7743046 -0.0000000 5.4962550 16 S -1.9116672 -0.0000000 0.4422452 0.0000000 -2.4833956 -0.0000000 0.4397562 -0.0000000 -2.9463434 17 S -1.8545135 -0.2800971 0.2973772 -0.2682782 -3.2056739 -0.5033864 0.3078066 -0.5740541 -2.6839148 18 S -2.0900114 0.0103995 0.2236802 0.0000708 -2.8566011 -0.0373120 0.1941044 -0.0128718 -2.6505122 19 S -2.1183124 -0.0000000 0.2190825 0.0000000 -2.9404360 -0.0000000 0.2220502 -0.0000000 -2.6423780 20 S -2.1173188 0.0106255 0.2284315 0.0138049 -3.1310565 0.0104322 0.2314881 -0.0019113 -2.6282727 21 S -1.9116672 -0.0000000 0.4422452 0.0000000 -2.4833956 -0.0000000 0.4397562 -0.0000000 -2.9463434 22 S -1.8545135 0.2800971 0.2973772 0.2682782 -3.2056739 0.5033864 0.3078066 0.5740541 -2.6839148 23 S -2.1173188 -0.0106255 0.2284315 -0.0138049 -3.1310565 -0.0104322 0.2314881 0.0019113 -2.6282727 24 S -2.1173188 -0.0106255 0.2284315 -0.0138049 -3.1310565 -0.0104322 0.2314881 0.0019113 -2.6282727 25 S -2.0900114 -0.0103995 0.2236802 -0.0000708 -2.8566011 0.0373120 0.1941044 0.0128718 -2.6505122 26 S -2.0900114 -0.0103995 0.2236802 -0.0000708 -2.8566011 0.0373120 0.1941044 0.0128718 -2.6505122 27 S -1.8545135 0.2800971 0.2973772 0.2682782 -3.2056739 0.5033864 0.3078066 0.5740541 -2.6839148 28 S -2.1173188 0.0106255 0.2284315 0.0138049 -3.1310565 0.0104322 0.2314881 -0.0019113 -2.6282727 29 S -2.1183124 -0.0000000 0.2190825 0.0000000 -2.9404360 -0.0000000 0.2220502 -0.0000000 -2.6423780 30 S -1.8545135 -0.2800971 0.2973772 -0.2682782 -3.2056739 -0.5033864 0.3078066 -0.5740541 -2.6839148 31 S -2.0900114 0.0103995 0.2236802 0.0000708 -2.8566011 -0.0373120 0.1941044 -0.0128718 -2.6505122 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (xxx) 0.00000003 (xxx) 0.00000003 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 3 8 ] 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: 0.49, Number of G-points: 297, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/68) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 68 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 1.577 ( 0.000 0.000 0.000) 0.000 1.712 ( 0.000 0.000 0.000) 0.000 2.149 ( 0.000 0.000 0.000) 0.000 2.160 ( 0.000 0.000 0.000) 0.000 2.232 ( 0.000 0.000 0.000) 0.000 2.442 ( 0.000 0.000 0.000) 0.000 2.486 ( 0.000 0.000 0.000) 0.000 2.654 ( 0.000 0.000 0.000) 0.000 2.666 ( 0.000 0.000 0.000) 0.000 3.265 ( 0.000 0.000 0.000) 0.000 3.401 ( 0.000 0.000 0.000) 0.000 3.454 ( 0.000 0.000 0.000) 0.000 3.849 ( 0.000 0.000 0.000) 0.000 3.893 ( 0.000 0.000 0.000) 0.000 4.169 ( 0.000 0.000 0.000) 0.000 4.250 ( 0.000 0.000 0.000) 0.000 4.338 ( 0.000 0.000 0.000) 0.000 4.484 ( 0.000 0.000 0.000) 0.000 4.511 ( 0.000 0.000 0.000) 0.000 4.575 ( 0.000 0.000 0.000) 0.000 4.625 ( 0.000 0.000 0.000) 0.000 4.829 ( 0.000 0.000 0.000) 0.000 4.863 ( 0.000 0.000 0.000) 0.000 4.990 ( 0.000 0.000 0.000) 0.000 5.073 ( 0.000 0.000 0.000) 0.000 5.076 ( 0.000 0.000 0.000) 0.000 5.258 ( 0.000 0.000 0.000) 0.000 5.346 ( 0.000 0.000 0.000) 0.000 5.531 ( 0.000 0.000 0.000) 0.000 5.630 ( 0.000 0.000 0.000) 0.000 5.727 ( 0.000 0.000 0.000) 0.000 5.794 ( 0.000 0.000 0.000) 0.000 6.017 ( 0.000 0.000 0.000) 0.000 6.038 ( 0.000 0.000 0.000) 0.000 6.256 ( 0.000 0.000 0.000) 0.000 6.312 ( 0.000 0.000 0.000) 0.000 6.319 ( 0.000 0.000 0.000) 0.000 6.361 ( 0.000 0.000 0.000) 0.000 6.373 ( 0.000 0.000 0.000) 0.000 6.386 ( 0.000 0.000 0.000) 0.000 6.403 ( 0.000 0.000 0.000) 0.000 6.486 ( 0.000 0.000 0.000) 0.000 6.502 ( 0.000 0.000 0.000) 0.000 6.534 ( 0.000 0.000 0.000) 0.000 6.552 ( 0.000 0.000 0.000) 0.000 6.568 ( 0.000 0.000 0.000) 0.000 6.574 ( 0.000 0.000 0.000) 0.000 6.624 ( 0.000 0.000 0.000) 0.000 6.648 ( 0.000 0.000 0.000) 0.000 6.668 ( 0.000 0.000 0.000) 0.000 6.671 ( 0.000 0.000 0.000) 0.000 6.679 ( 0.000 0.000 0.000) 0.000 6.698 ( 0.000 0.000 0.000) 0.000 6.722 ( 0.000 0.000 0.000) 0.000 6.767 ( 0.000 0.000 0.000) 0.000 6.834 ( 0.000 0.000 0.000) 0.000 6.925 ( 0.000 0.000 0.000) 0.000 6.968 ( 0.000 0.000 0.000) 0.000 6.994 ( 0.000 0.000 0.000) 0.000 7.004 ( 0.000 0.000 0.000) 0.000 7.051 ( 0.000 0.000 0.000) 0.000 7.078 ( 0.000 0.000 0.000) 0.000 7.168 ( 0.000 0.000 0.000) 0.000 7.227 ( 0.000 0.000 0.000) 0.000 7.274 ( 0.000 0.000 0.000) 0.000 7.275 ( 0.000 0.000 0.000) 0.000 7.388 ( 0.000 0.000 0.000) 0.000 7.491 ( 0.000 0.000 0.000) 0.000 7.598 ( 0.000 0.000 0.000) 0.000 7.650 ( 0.000 0.000 0.000) 0.000 7.659 ( 0.000 0.000 0.000) 0.000 7.670 ( 0.000 0.000 0.000) 0.000 7.845 ( 0.000 0.000 0.000) 0.000 7.923 ( 0.000 0.000 0.000) 0.000 8.120 ( 0.000 0.000 0.000) 0.000 8.127 ( 0.000 0.000 0.000) 0.000 8.185 ( 0.000 0.000 0.000) 0.000 8.225 ( 0.000 0.000 0.000) 0.000 8.249 ( 0.000 0.000 0.000) 0.000 8.302 ( 0.000 0.000 0.000) 0.000 8.410 ( 0.000 0.000 0.000) 0.000 8.466 ( 0.000 0.000 0.000) 0.000 8.553 ( 0.000 0.000 0.000) 0.000 8.752 ( 0.000 0.000 0.000) 0.000 8.883 ( 0.000 0.000 0.000) 0.000 9.211 ( 0.000 0.000 0.000) 0.000 9.291 ( 0.000 0.000 0.000) 0.000 9.343 ( 0.000 0.000 0.000) 0.000 10.218 ( 0.000 0.000 0.000) 0.000 10.270 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/68) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.329 ( 18.208 0.000 2.685) 18.404 0.493 ( 22.227 0.000 5.830) 22.979 0.912 ( 39.733 0.000 14.759) 42.386 1.624 ( 3.905 0.000 2.454) 4.612 1.758 ( 2.474 0.000 3.046) 3.924 2.169 ( 0.343 0.000 2.444) 2.468 2.180 ( 2.776 0.000 1.425) 3.121 2.289 ( 3.438 0.000 4.485) 5.651 2.464 ( 0.333 0.000 2.960) 2.978 2.539 ( 2.972 0.000 4.625) 5.497 2.626 ( -4.070 0.000 2.077) 4.569 2.630 ( -2.965 0.000 1.892) 3.517 3.259 ( -0.467 0.000 -0.356) 0.588 3.408 ( 0.700 0.000 -0.983) 1.206 3.452 ( -0.326 0.000 -0.517) 0.611 3.832 ( -0.484 0.000 -2.496) 2.542 3.871 ( -0.557 0.000 -2.771) 2.826 4.189 ( 1.560 0.000 0.660) 1.694 4.262 ( -3.909 0.000 4.326) 5.830 4.298 ( -1.795 0.000 4.007) 4.391 4.489 ( -3.751 0.000 1.299) 3.969 4.516 ( 4.180 0.000 -3.732) 5.603 4.610 ( 2.168 0.000 3.119) 3.799 4.642 ( 1.511 0.000 2.985) 3.345 4.795 ( -2.677 0.000 -1.566) 3.101 4.868 ( 3.263 0.000 -5.923) 6.762 4.997 ( -1.236 0.000 -3.531) 3.741 5.033 ( -2.048 0.000 -1.890) 2.787 5.092 ( 0.384 0.000 -0.677) 0.779 5.316 ( -1.834 0.000 4.626) 4.977 5.412 ( -1.984 0.000 15.462) 15.589 5.511 ( -0.489 0.000 -1.038) 1.148 5.662 ( 2.436 0.000 -1.311) 2.766 5.731 ( 1.275 0.000 -1.408) 1.899 5.799 ( 0.516 0.000 0.575) 0.772 5.926 ( -3.915 0.000 -4.140) 5.698 6.101 ( 1.936 0.000 2.510) 3.170 6.296 ( -3.451 0.000 5.255) 6.287 6.297 ( -0.891 0.000 -0.405) 0.979 6.314 ( -1.920 0.000 -0.933) 2.134 6.355 ( 0.535 0.000 3.726) 3.764 6.368 ( -0.537 0.000 -0.140) 0.555 6.403 ( -1.465 0.000 1.340) 1.986 6.440 ( -0.915 0.000 1.123) 1.449 6.455 ( -3.138 0.000 -1.542) 3.496 6.508 ( 0.390 0.000 1.048) 1.119 6.513 ( -2.937 0.000 5.770) 6.474 6.581 ( 0.989 0.000 2.573) 2.756 6.597 ( 1.213 0.000 2.134) 2.455 6.611 ( 1.121 0.000 0.814) 1.386 6.641 ( 0.492 0.000 1.069) 1.177 6.659 ( 3.395 0.000 -1.059) 3.556 6.700 ( 4.973 0.000 1.802) 5.290 6.712 ( 1.607 0.000 -0.173) 1.616 6.768 ( 0.969 0.000 3.178) 3.323 6.771 ( -0.004 0.000 3.477) 3.477 6.827 ( 3.437 0.000 -1.632) 3.805 6.850 ( 3.973 0.000 1.498) 4.246 6.909 ( 0.072 0.000 1.630) 1.632 6.974 ( 0.030 0.000 1.114) 1.114 6.980 ( -0.117 0.000 3.748) 3.750 7.014 ( -0.583 0.000 -5.687) 5.717 7.079 ( -0.752 0.000 7.243) 7.282 7.092 ( -0.187 0.000 3.730) 3.735 7.158 ( -3.966 0.000 5.780) 7.010 7.225 ( -1.355 0.000 3.489) 3.743 7.249 ( -0.113 0.000 -0.285) 0.306 7.284 ( 2.366 0.000 -2.475) 3.424 7.407 ( 1.447 0.000 3.490) 3.778 7.489 ( 0.012 0.000 4.464) 4.465 7.585 ( 0.008 0.000 -4.253) 4.253 7.640 ( -0.185 0.000 -0.777) 0.799 7.666 ( -1.215 0.000 2.307) 2.608 7.677 ( 1.421 0.000 -1.672) 2.194 7.820 ( -3.599 0.000 0.987) 3.732 7.901 ( -4.130 0.000 -1.724) 4.475 8.001 ( -5.065 0.000 -0.671) 5.109 8.022 ( -4.503 0.000 0.641) 4.548 8.120 ( -0.895 0.000 -7.352) 7.406 8.193 ( -3.515 0.000 -3.993) 5.320 8.267 ( -2.572 0.000 9.923) 10.251 8.305 ( -8.546 0.000 -4.233) 9.537 8.457 ( 9.463 0.000 4.347) 10.414 8.491 ( 2.229 0.000 -7.366) 7.696 8.517 ( -1.384 0.000 10.122) 10.217 8.734 ( 1.411 0.000 -8.323) 8.442 8.850 ( 0.184 0.000 -9.467) 9.469 9.150 ( -6.557 0.000 -0.471) 6.574 9.305 ( -2.913 0.000 4.366) 5.248 9.399 ( 8.589 0.000 2.997) 9.097 10.123 ( -5.144 0.000 -11.231) 12.353 10.136 ( -8.441 0.000 -11.123) 13.963 10.563 ( 4.416 0.000 -11.147) 11.990 ======================= Grid point 2 (3/68) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 20.582 0.000 7.075) 21.765 0.924 ( 17.969 0.000 4.595) 18.547 1.677 ( 24.610 0.000 8.685) 26.098 1.768 ( 9.436 0.000 1.953) 9.636 1.881 ( 12.271 0.000 4.769) 13.165 2.221 ( 2.846 0.000 3.437) 4.463 2.266 ( 3.595 0.000 2.250) 4.241 2.398 ( 3.603 0.000 5.294) 6.403 2.435 ( -4.274 0.000 1.386) 4.493 2.528 ( -5.472 0.000 2.114) 5.866 2.608 ( 0.064 0.000 5.282) 5.282 2.690 ( 4.341 0.000 7.156) 8.370 3.244 ( -0.641 0.000 -0.508) 0.818 3.396 ( -1.472 0.000 -1.060) 1.814 3.423 ( -2.394 0.000 0.030) 2.394 3.817 ( 1.162 0.000 -2.500) 2.757 3.855 ( 0.938 0.000 -2.168) 2.362 4.164 ( -6.041 0.000 2.548) 6.556 4.220 ( 0.325 0.000 1.367) 1.405 4.335 ( 0.243 0.000 5.735) 5.740 4.417 ( -2.584 0.000 -0.827) 2.713 4.582 ( 4.641 0.000 -2.938) 5.493 4.631 ( -0.967 0.000 2.578) 2.753 4.717 ( -3.333 0.000 -2.599) 4.227 4.783 ( 8.651 0.000 1.765) 8.829 4.927 ( 3.984 0.000 -6.753) 7.841 4.937 ( 0.818 0.000 0.792) 1.139 4.968 ( -2.718 0.000 -3.527) 4.453 5.084 ( -0.189 0.000 -1.531) 1.542 5.304 ( -1.876 0.000 2.039) 2.771 5.506 ( 0.775 0.000 13.412) 13.434 5.507 ( 0.080 0.000 -0.464) 0.471 5.689 ( 2.128 0.000 -2.593) 3.354 5.769 ( 3.450 0.000 -0.878) 3.560 5.786 ( -2.336 0.000 -1.211) 2.631 5.880 ( 1.497 0.000 0.294) 1.525 6.135 ( 0.934 0.000 0.066) 0.937 6.252 ( -1.953 0.000 -4.073) 4.517 6.272 ( -3.768 0.000 4.894) 6.176 6.313 ( 2.138 0.000 1.703) 2.733 6.357 ( 0.384 0.000 -1.082) 1.148 6.379 ( 1.431 0.000 0.321) 1.466 6.400 ( -0.062 0.000 3.457) 3.458 6.421 ( 0.277 0.000 0.229) 0.359 6.493 ( 0.440 0.000 5.088) 5.107 6.516 ( 2.175 0.000 3.047) 3.744 6.533 ( -0.174 0.000 1.520) 1.530 6.607 ( 0.012 0.000 2.061) 2.061 6.631 ( 0.114 0.000 0.520) 0.533 6.639 ( 0.677 0.000 0.091) 0.683 6.658 ( 1.459 0.000 -1.876) 2.376 6.709 ( 3.144 0.000 -0.830) 3.251 6.748 ( 1.655 0.000 1.237) 2.066 6.783 ( 0.130 0.000 -0.369) 0.392 6.802 ( -0.526 0.000 5.643) 5.668 6.804 ( 0.831 0.000 5.579) 5.641 6.830 ( -0.662 0.000 -0.213) 0.696 6.872 ( -2.371 0.000 1.633) 2.879 6.957 ( -1.822 0.000 -1.156) 2.157 6.966 ( -1.332 0.000 3.017) 3.298 6.996 ( 3.657 0.000 0.689) 3.722 6.998 ( -2.494 0.000 3.225) 4.077 7.028 ( -7.372 0.000 7.539) 10.544 7.086 ( -5.293 0.000 5.101) 7.351 7.127 ( -0.689 0.000 5.371) 5.415 7.240 ( 1.764 0.000 2.229) 2.843 7.263 ( -0.608 0.000 1.877) 1.972 7.337 ( 3.712 0.000 0.983) 3.840 7.479 ( 0.294 0.000 3.251) 3.265 7.531 ( 0.719 0.000 4.624) 4.680 7.536 ( -2.288 0.000 -2.030) 3.059 7.614 ( -1.531 0.000 -4.181) 4.452 7.624 ( -4.336 0.000 0.351) 4.350 7.695 ( -5.108 0.000 0.516) 5.134 7.718 ( -0.428 0.000 -5.129) 5.146 7.746 ( -3.316 0.000 3.885) 5.108 7.960 ( -4.117 0.000 -1.359) 4.336 7.999 ( 1.589 0.000 3.522) 3.863 8.069 ( 0.257 0.000 -3.169) 3.179 8.098 ( -7.946 0.000 -4.752) 9.258 8.119 ( -1.000 0.000 -1.727) 1.996 8.251 ( -4.898 0.000 6.455) 8.103 8.425 ( -3.320 0.000 -2.963) 4.450 8.578 ( 1.701 0.000 -3.819) 4.180 8.676 ( 8.673 0.000 7.388) 11.394 8.710 ( -0.166 0.000 -2.131) 2.137 8.765 ( 0.238 0.000 -15.396) 15.398 8.984 ( -10.365 0.000 6.350) 12.156 9.258 ( -2.654 0.000 -1.425) 3.012 9.598 ( 8.133 0.000 3.188) 8.735 9.853 ( -9.056 0.000 -16.169) 18.532 9.896 ( -6.576 0.000 -17.903) 19.072 10.560 ( 1.058 0.000 -4.656) 4.775 ======================= Grid point 3 (4/68) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( 14.288 0.000 6.612) 15.744 1.232 ( 10.533 0.000 2.626) 10.855 1.902 ( 4.971 0.000 2.457) 5.545 1.988 ( 10.169 0.000 1.105) 10.229 2.259 ( 5.924 0.000 1.236) 6.051 2.264 ( -3.202 0.000 0.428) 3.231 2.377 ( 14.667 0.000 4.767) 15.422 2.445 ( -2.427 0.000 1.540) 2.874 2.450 ( 3.520 0.000 2.357) 4.236 2.498 ( 2.918 0.000 4.122) 5.051 2.653 ( 0.725 0.000 3.510) 3.584 2.804 ( 2.608 0.000 4.680) 5.358 3.231 ( -0.411 0.000 -0.355) 0.543 3.338 ( -3.348 0.000 -0.741) 3.429 3.374 ( -2.540 0.000 1.015) 2.735 3.840 ( 2.212 0.000 -1.316) 2.574 3.871 ( 1.519 0.000 -0.883) 1.757 4.092 ( -2.671 0.000 1.225) 2.939 4.220 ( -0.792 0.000 1.430) 1.634 4.385 ( 1.174 0.000 5.078) 5.212 4.391 ( 0.529 0.000 -2.412) 2.470 4.584 ( -2.856 0.000 -4.067) 4.969 4.621 ( -1.164 0.000 0.709) 1.363 4.701 ( 3.282 0.000 0.716) 3.359 4.847 ( -2.771 0.000 0.034) 2.771 4.882 ( -2.778 0.000 -4.844) 5.584 4.941 ( 6.750 0.000 -5.042) 8.425 5.070 ( -0.200 0.000 -0.989) 1.009 5.126 ( 9.528 0.000 4.404) 10.496 5.274 ( -2.478 0.000 2.061) 3.223 5.494 ( -0.679 0.000 -1.262) 1.433 5.617 ( 2.365 0.000 8.876) 9.186 5.716 ( 1.110 0.000 0.606) 1.265 5.742 ( -0.782 0.000 -2.138) 2.276 5.841 ( 3.979 0.000 -0.406) 4.000 5.924 ( 1.408 0.000 1.997) 2.444 6.132 ( -7.527 0.000 -2.311) 7.874 6.153 ( 1.042 0.000 -0.374) 1.107 6.249 ( -0.717 0.000 0.656) 0.972 6.341 ( 0.058 0.000 -1.384) 1.385 6.371 ( -0.273 0.000 0.866) 0.907 6.429 ( 3.249 0.000 -0.933) 3.381 6.445 ( 2.399 0.000 3.355) 4.125 6.488 ( 5.641 0.000 1.674) 5.884 6.511 ( -0.672 0.000 0.071) 0.676 6.527 ( -0.174 0.000 3.831) 3.835 6.599 ( -2.563 0.000 -0.923) 2.724 6.602 ( -1.615 0.000 -1.192) 2.008 6.611 ( 3.853 0.000 2.672) 4.689 6.632 ( 0.799 0.000 1.463) 1.667 6.718 ( 3.570 0.000 -0.610) 3.622 6.724 ( 1.479 0.000 -4.777) 5.001 6.766 ( -0.334 0.000 -0.508) 0.608 6.769 ( -0.603 0.000 -1.266) 1.402 6.801 ( -1.033 0.000 -1.977) 2.231 6.807 ( -1.554 0.000 -3.104) 3.471 6.828 ( -2.922 0.000 7.195) 7.766 6.859 ( -2.367 0.000 6.824) 7.223 6.910 ( -4.555 0.000 3.612) 5.813 6.913 ( -3.955 0.000 6.390) 7.516 6.933 ( -5.586 0.000 5.677) 7.964 6.951 ( -2.212 0.000 0.488) 2.265 7.029 ( -2.898 0.000 3.015) 4.182 7.064 ( 2.376 0.000 -2.521) 3.464 7.148 ( -1.002 0.000 3.794) 3.924 7.217 ( -4.108 0.000 2.556) 4.838 7.368 ( 4.679 0.000 5.046) 6.881 7.393 ( -4.866 0.000 -2.614) 5.523 7.396 ( -10.565 0.000 -2.599) 10.880 7.438 ( 7.681 0.000 -1.899) 7.912 7.474 ( -5.593 0.000 5.090) 7.562 7.581 ( 2.029 0.000 0.926) 2.231 7.632 ( -1.571 0.000 0.421) 1.626 7.649 ( 5.620 0.000 -5.895) 8.144 7.737 ( -1.312 0.000 3.675) 3.902 7.811 ( 2.674 0.000 3.662) 4.535 7.862 ( -1.075 0.000 -4.381) 4.511 7.934 ( -5.850 0.000 -2.507) 6.364 8.024 ( 0.470 0.000 0.462) 0.659 8.101 ( -0.942 0.000 -2.757) 2.914 8.132 ( 2.698 0.000 7.600) 8.065 8.187 ( -3.387 0.000 1.165) 3.582 8.353 ( -3.719 0.000 4.361) 5.732 8.530 ( 1.637 0.000 -15.473) 15.559 8.584 ( -14.033 0.000 9.230) 16.796 8.650 ( -0.643 0.000 -14.819) 14.833 8.884 ( 6.098 0.000 8.749) 10.664 8.975 ( 2.785 0.000 8.910) 9.335 9.192 ( -1.554 0.000 -5.598) 5.809 9.569 ( -5.503 0.000 -13.176) 14.279 9.659 ( -4.544 0.000 -16.029) 16.660 9.771 ( 4.621 0.000 1.235) 4.783 10.544 ( -0.126 0.000 -1.998) 2.002 ======================= Grid point 4 (5/68) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 0.000 0.000 0.000) 0.000 1.347 ( 0.000 0.000 0.000) 0.000 1.964 ( 0.000 0.000 0.000) 0.000 2.094 ( 0.000 0.000 0.000) 0.000 2.240 ( 0.000 0.000 0.000) 0.000 2.294 ( 0.000 0.000 0.000) 0.000 2.424 ( 0.000 0.000 0.000) 0.000 2.504 ( 0.000 0.000 0.000) 0.000 2.518 ( 0.000 0.000 0.000) 0.000 2.605 ( 0.000 0.000 0.000) 0.000 2.674 ( 0.000 0.000 0.000) 0.000 2.847 ( 0.000 0.000 0.000) 0.000 3.225 ( 0.000 0.000 -0.000) 0.000 3.293 ( -0.000 0.000 0.000) 0.000 3.352 ( -0.000 0.000 0.000) 0.000 3.862 ( 0.000 0.000 0.000) 0.000 3.886 ( 0.000 0.000 0.000) 0.000 4.072 ( 0.000 0.000 0.000) 0.000 4.218 ( 0.000 0.000 0.000) 0.000 4.388 ( 0.000 0.000 0.000) 0.000 4.437 ( 0.000 0.000 0.000) 0.000 4.512 ( 0.000 0.000 0.000) 0.000 4.608 ( 0.000 0.000 0.000) 0.000 4.763 ( 0.000 0.000 0.000) 0.000 4.814 ( 0.000 0.000 -0.000) 0.000 4.816 ( 0.000 0.000 -0.000) 0.000 4.999 ( 0.000 0.000 0.000) 0.000 5.064 ( 0.000 0.000 0.000) 0.000 5.249 ( -0.000 0.000 0.000) 0.000 5.252 ( 0.000 0.000 -0.000) 0.000 5.480 ( 0.000 0.000 0.000) 0.000 5.690 ( 0.000 0.000 0.000) 0.000 5.725 ( -0.000 0.000 0.000) 0.000 5.730 ( 0.000 0.000 -0.000) 0.000 5.897 ( -0.000 0.000 0.000) 0.000 5.948 ( 0.000 0.000 -0.000) 0.000 6.007 ( 0.000 0.000 0.000) 0.000 6.163 ( 0.000 0.000 0.000) 0.000 6.246 ( 0.000 0.000 -0.000) 0.000 6.335 ( -0.000 0.000 0.000) 0.000 6.350 ( 0.000 0.000 -0.000) 0.000 6.473 ( 0.000 0.000 0.000) 0.000 6.495 ( 0.000 0.000 -0.000) 0.000 6.521 ( 0.000 0.000 0.000) 0.000 6.522 ( 0.000 0.000 0.000) 0.000 6.555 ( 0.000 0.000 -0.000) 0.000 6.573 ( 0.000 0.000 0.000) 0.000 6.598 ( 0.000 0.000 0.000) 0.000 6.644 ( 0.000 0.000 -0.000) 0.000 6.688 ( 0.000 0.000 0.000) 0.000 6.731 ( 0.000 0.000 -0.000) 0.000 6.733 ( 0.000 0.000 -0.000) 0.000 6.737 ( 0.000 0.000 0.000) 0.000 6.757 ( 0.000 0.000 -0.000) 0.000 6.788 ( 0.000 0.000 -0.000) 0.000 6.789 ( 0.000 0.000 -0.000) 0.000 6.808 ( -0.000 0.000 0.000) 0.000 6.809 ( 0.000 0.000 0.000) 0.000 6.863 ( 0.000 0.000 0.000) 0.000 6.890 ( 0.000 0.000 0.000) 0.000 6.931 ( 0.000 0.000 0.000) 0.000 6.931 ( 0.000 0.000 -0.000) 0.000 7.026 ( 0.000 0.000 0.000) 0.000 7.085 ( 0.000 0.000 -0.000) 0.000 7.146 ( 0.000 0.000 0.000) 0.000 7.172 ( 0.000 0.000 0.000) 0.000 7.271 ( 0.000 0.000 0.000) 0.000 7.332 ( 0.000 0.000 0.000) 0.000 7.423 ( -0.000 0.000 0.000) 0.000 7.424 ( 0.000 0.000 -0.000) 0.000 7.543 ( 0.000 0.000 -0.000) 0.000 7.590 ( 0.000 0.000 0.000) 0.000 7.644 ( 0.000 0.000 0.000) 0.000 7.685 ( 0.000 0.000 0.000) 0.000 7.740 ( 0.000 0.000 -0.000) 0.000 7.811 ( 0.000 0.000 0.000) 0.000 7.828 ( -0.000 0.000 0.000) 0.000 7.933 ( 0.000 0.000 -0.000) 0.000 8.034 ( 0.000 0.000 0.000) 0.000 8.042 ( -0.000 0.000 -0.000) 0.000 8.141 ( 0.000 0.000 -0.000) 0.000 8.219 ( 0.000 0.000 -0.000) 0.000 8.343 ( 0.000 0.000 -0.000) 0.000 8.453 ( 0.000 0.000 0.000) 0.000 8.481 ( 0.000 0.000 -0.000) 0.000 8.574 ( 0.000 0.000 -0.000) 0.000 8.989 ( 0.000 0.000 0.000) 0.000 9.094 ( 0.000 0.000 0.000) 0.000 9.117 ( -0.000 0.000 -0.000) 0.000 9.455 ( 0.000 0.000 -0.000) 0.000 9.545 ( 0.000 0.000 -0.000) 0.000 9.824 ( 0.000 0.000 0.000) 0.000 10.535 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 9 (6/68) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( 0.000 23.374 0.000) 23.374 0.768 ( 0.000 34.779 0.000) 34.779 1.107 ( 0.000 -23.867 0.000) 23.867 1.281 ( 0.000 56.319 0.000) 56.319 1.497 ( 0.000 -32.076 0.000) 32.076 2.128 ( 0.000 17.607 0.000) 17.607 2.218 ( 0.000 0.409 0.000) 0.409 2.343 ( 0.000 -1.533 0.000) 1.533 2.451 ( 0.000 -6.667 0.000) 6.667 2.488 ( 0.000 -48.253 0.000) 48.253 2.602 ( 0.000 1.391 0.000) 1.391 2.663 ( 0.000 -1.720 0.000) 1.720 2.834 ( 0.000 25.360 0.000) 25.360 3.383 ( 0.000 -24.155 0.000) 24.155 3.460 ( 0.000 15.900 0.000) 15.900 3.876 ( 0.000 -17.407 0.000) 17.407 4.063 ( 0.000 17.931 0.000) 17.931 4.234 ( 0.000 12.672 0.000) 12.672 4.340 ( 0.000 1.283 0.000) 1.283 4.426 ( 0.000 -5.309 0.000) 5.309 4.462 ( 0.000 2.466 0.000) 2.466 4.510 ( 0.000 -0.094 0.000) 0.094 4.547 ( 0.000 -6.161 0.000) 6.161 4.582 ( 0.000 0.358 0.000) 0.358 4.763 ( 0.000 -2.391 0.000) 2.391 4.939 ( 0.000 3.018 0.000) 3.018 4.992 ( 0.000 0.118 0.000) 0.118 5.072 ( 0.000 -0.227 0.000) 0.227 5.145 ( 0.000 3.861 0.000) 3.861 5.257 ( 0.000 -0.034 0.000) 0.034 5.333 ( 0.000 -0.688 0.000) 0.688 5.354 ( 0.000 -10.341 0.000) 10.341 5.731 ( 0.000 7.270 0.000) 7.270 5.779 ( 0.000 0.333 0.000) 0.333 5.958 ( 0.000 -4.954 0.000) 4.954 6.018 ( 0.000 6.708 0.000) 6.708 6.255 ( 0.000 -0.052 0.000) 0.052 6.297 ( 0.000 -4.295 0.000) 4.295 6.301 ( 0.000 -0.435 0.000) 0.435 6.318 ( 0.000 -0.233 0.000) 0.233 6.377 ( 0.000 0.528 0.000) 0.528 6.389 ( 0.000 -0.231 0.000) 0.231 6.423 ( 0.000 -1.330 0.000) 1.330 6.429 ( 0.000 1.859 0.000) 1.859 6.482 ( 0.000 -0.630 0.000) 0.630 6.524 ( 0.000 -1.869 0.000) 1.869 6.527 ( 0.000 -0.001 0.000) 0.001 6.570 ( 0.000 0.128 0.000) 0.128 6.601 ( 0.000 -0.699 0.000) 0.699 6.625 ( 0.000 0.537 0.000) 0.537 6.653 ( 0.000 0.985 0.000) 0.985 6.664 ( 0.000 2.379 0.000) 2.379 6.687 ( 0.000 -0.782 0.000) 0.782 6.737 ( 0.000 11.394 0.000) 11.394 6.746 ( 0.000 1.119 0.000) 1.119 6.757 ( 0.000 -0.365 0.000) 0.365 6.812 ( 0.000 5.612 0.000) 5.612 6.817 ( 0.000 -1.029 0.000) 1.029 6.864 ( 0.000 -2.848 0.000) 2.848 6.928 ( 0.000 -0.179 0.000) 0.179 6.965 ( 0.000 -2.598 0.000) 2.598 6.999 ( 0.000 -8.674 0.000) 8.674 7.070 ( 0.000 2.545 0.000) 2.545 7.079 ( 0.000 2.439 0.000) 2.439 7.145 ( 0.000 2.125 0.000) 2.125 7.191 ( 0.000 -12.668 0.000) 12.668 7.230 ( 0.000 2.213 0.000) 2.213 7.292 ( 0.000 1.177 0.000) 1.177 7.446 ( 0.000 0.612 0.000) 0.612 7.493 ( 0.000 2.614 0.000) 2.614 7.514 ( 0.000 5.784 0.000) 5.784 7.629 ( 0.000 -2.092 0.000) 2.092 7.697 ( 0.000 -2.911 0.000) 2.911 7.747 ( 0.000 3.373 0.000) 3.373 7.833 ( 0.000 -7.780 0.000) 7.780 7.865 ( 0.000 0.252 0.000) 0.252 7.943 ( 0.000 -10.849 0.000) 10.849 7.969 ( 0.000 3.526 0.000) 3.526 8.074 ( 0.000 -2.082 0.000) 2.082 8.191 ( 0.000 0.918 0.000) 0.918 8.332 ( 0.000 0.171 0.000) 0.171 8.349 ( 0.000 -14.938 0.000) 14.938 8.445 ( 0.000 3.094 0.000) 3.094 8.535 ( 0.000 -3.005 0.000) 3.005 8.684 ( 0.000 20.388 0.000) 20.388 8.807 ( 0.000 17.512 0.000) 17.512 9.073 ( 0.000 -11.982 0.000) 11.982 9.085 ( 0.000 3.481 0.000) 3.481 9.218 ( 0.000 -10.399 0.000) 10.399 9.498 ( 0.000 17.068 0.000) 17.068 9.912 ( 0.000 -16.701 0.000) 16.701 10.466 ( 0.000 7.035 0.000) 7.035 10.646 ( 0.000 -2.730 0.000) 2.730 ======================= Grid point 10 (7/68) ======================= q-point: ( 0.12 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 7.013 29.498 4.224) 30.613 0.901 ( 21.897 16.849 9.546) 29.232 1.259 ( 11.753 -17.883 5.741) 22.156 1.449 ( 15.592 45.266 1.609) 47.903 1.536 ( 3.430 -30.186 4.095) 30.655 2.111 ( -2.217 16.047 0.960) 16.227 2.263 ( 2.715 -0.377 3.802) 4.687 2.367 ( -1.044 -4.285 2.357) 5.000 2.456 ( 1.078 -6.742 3.380) 7.618 2.556 ( 5.421 -42.652 0.294) 42.996 2.609 ( -0.084 1.926 3.739) 4.207 2.649 ( -2.243 -0.958 2.867) 3.764 2.840 ( 0.717 25.015 0.813) 25.039 3.378 ( 0.096 -23.042 -0.759) 23.055 3.445 ( -1.340 14.866 -0.312) 14.930 3.860 ( -1.750 -17.361 0.275) 17.451 4.023 ( -3.266 16.356 -1.429) 16.740 4.208 ( -1.153 12.553 -3.500) 13.083 4.311 ( -2.600 -0.511 1.104) 2.870 4.412 ( -0.763 -5.505 -2.857) 6.249 4.429 ( -3.223 4.263 5.060) 7.359 4.518 ( -0.070 -3.557 2.203) 4.185 4.586 ( 3.125 -0.969 0.936) 3.403 4.635 ( 3.813 1.348 1.407) 4.282 4.743 ( -0.568 -2.799 -3.025) 4.161 4.925 ( 0.290 2.509 -2.960) 3.892 4.974 ( -1.149 0.779 -1.759) 2.240 5.075 ( -0.616 0.234 -0.273) 0.713 5.136 ( 0.155 3.972 -1.315) 4.187 5.288 ( 0.525 -1.593 6.036) 6.265 5.326 ( -0.740 -2.105 0.877) 2.398 5.365 ( 2.057 -8.995 -0.955) 9.277 5.701 ( -2.519 5.492 -1.546) 6.237 5.781 ( 1.188 -0.123 -2.617) 2.876 5.960 ( -0.878 -0.988 1.091) 1.714 6.016 ( 0.814 7.603 -1.265) 7.751 6.177 ( -2.783 1.496 -3.146) 4.459 6.266 ( -1.164 -3.217 -3.023) 4.565 6.310 ( -1.590 1.284 0.780) 2.188 6.315 ( -0.445 -0.552 1.085) 1.296 6.332 ( -3.485 0.629 4.410) 5.655 6.379 ( -0.263 0.466 2.609) 2.663 6.410 ( -0.638 -0.383 -0.781) 1.079 6.445 ( 0.573 1.623 2.508) 3.041 6.478 ( -1.032 -0.866 1.763) 2.218 6.510 ( -1.164 0.883 -0.487) 1.540 6.546 ( -3.565 3.178 10.937) 11.934 6.589 ( 0.660 1.565 2.288) 2.850 6.612 ( 2.208 0.523 -1.712) 2.842 6.621 ( 1.031 -0.094 1.741) 2.025 6.644 ( -0.335 0.721 0.607) 1.000 6.673 ( 1.166 -1.586 2.945) 3.542 6.705 ( 1.599 1.634 1.125) 2.548 6.739 ( 1.796 3.143 0.059) 3.621 6.781 ( 0.757 0.258 0.741) 1.090 6.795 ( 2.503 -2.680 3.010) 4.744 6.852 ( 0.863 6.116 0.570) 6.202 6.859 ( -0.311 -2.565 1.568) 3.022 6.866 ( 0.772 0.517 1.579) 1.832 6.926 ( 0.229 -0.681 1.413) 1.585 6.978 ( 1.059 -1.767 -0.329) 2.087 7.012 ( 0.263 -1.536 -1.980) 2.520 7.072 ( 2.547 -3.167 3.363) 5.275 7.128 ( -1.750 0.285 1.581) 2.376 7.155 ( 0.123 2.713 6.271) 6.834 7.198 ( -1.360 -0.945 0.045) 1.657 7.228 ( -1.072 -3.979 4.965) 6.452 7.294 ( 0.348 1.080 0.840) 1.412 7.403 ( -2.899 -1.228 0.766) 3.240 7.495 ( -1.283 0.849 2.093) 2.597 7.525 ( 1.066 4.385 0.208) 4.518 7.627 ( -0.578 -1.962 1.067) 2.307 7.658 ( -4.474 -6.267 0.660) 7.729 7.727 ( 0.075 3.808 1.277) 4.017 7.812 ( -0.902 1.781 1.545) 2.524 7.923 ( 0.214 -3.222 0.930) 3.360 7.950 ( -0.055 -0.014 -1.460) 1.461 7.988 ( 4.428 -0.024 0.428) 4.449 8.103 ( 0.691 -2.840 -1.601) 3.333 8.129 ( -8.208 0.080 -2.637) 8.621 8.208 ( -3.036 -1.541 -0.875) 3.516 8.322 ( -1.452 -11.144 -5.723) 12.611 8.371 ( -1.998 1.017 -10.657) 10.890 8.447 ( -3.630 -3.765 -6.500) 8.343 8.684 ( -4.906 16.114 7.282) 18.351 8.870 ( 2.038 11.816 4.147) 12.688 9.048 ( 2.226 2.632 -3.785) 5.119 9.097 ( -6.592 -2.671 8.406) 11.011 9.291 ( 7.516 -9.484 3.177) 12.511 9.447 ( -1.916 13.562 -8.252) 15.991 9.825 ( -4.553 -15.103 -10.878) 19.162 10.370 ( -8.699 8.959 -10.082) 16.050 10.532 ( -1.460 -3.823 -8.106) 9.080 ======================= Grid point 11 (8/68) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( 12.672 23.643 7.937) 27.975 1.357 ( 18.265 22.285 3.300) 29.002 1.562 ( 14.040 -13.722 4.951) 20.247 1.694 ( 11.555 -19.645 3.360) 23.038 1.855 ( 17.235 15.616 6.754) 24.218 2.085 ( 1.572 12.061 1.567) 12.264 2.294 ( -5.323 -6.769 0.286) 8.616 2.354 ( 2.400 -0.556 4.705) 5.311 2.496 ( -1.581 -1.020 3.632) 4.090 2.625 ( -1.243 -0.833 4.449) 4.694 2.661 ( 3.205 -33.175 1.056) 33.346 2.689 ( 3.720 -1.234 6.748) 7.804 2.881 ( 2.627 23.658 1.485) 23.850 3.387 ( 1.295 -15.950 -0.835) 16.024 3.414 ( -1.219 7.545 0.043) 7.643 3.818 ( -2.354 -16.796 0.245) 16.962 3.940 ( -3.903 15.969 -0.235) 16.441 4.155 ( -1.474 9.165 -3.727) 10.003 4.273 ( -2.142 -3.043 2.255) 4.351 4.374 ( -2.398 -4.968 1.217) 5.649 4.419 ( -0.229 6.023 1.453) 6.200 4.527 ( -0.322 -4.053 0.808) 4.145 4.650 ( 2.711 2.608 -1.156) 3.935 4.713 ( 1.206 -0.417 -2.886) 3.155 4.748 ( 5.189 -3.162 1.674) 6.303 4.911 ( -1.028 -0.294 -3.038) 3.221 4.955 ( 3.066 3.188 -3.134) 5.421 5.035 ( -2.422 1.590 -1.452) 3.241 5.153 ( 2.451 4.488 0.141) 5.116 5.288 ( -2.305 -0.893 -0.534) 2.529 5.373 ( 2.374 -4.799 6.356) 8.310 5.437 ( 4.582 -7.931 2.096) 9.396 5.626 ( -3.373 1.654 -1.703) 4.124 5.790 ( 2.351 -1.217 -4.129) 4.905 5.939 ( -2.237 7.066 2.867) 7.947 6.035 ( 1.553 6.587 -1.608) 6.956 6.154 ( 0.090 -0.291 -0.093) 0.318 6.232 ( 0.023 -1.567 -3.087) 3.461 6.287 ( -2.477 2.892 4.070) 5.574 6.308 ( -0.214 0.662 0.583) 0.908 6.332 ( 0.561 -0.704 2.124) 2.307 6.394 ( 0.376 -0.347 1.941) 2.008 6.406 ( 0.616 1.867 1.044) 2.227 6.454 ( -1.120 -0.225 1.696) 2.045 6.473 ( -1.640 -0.912 3.071) 3.599 6.522 ( 1.829 1.132 2.810) 3.539 6.576 ( -0.031 1.564 5.294) 5.520 6.603 ( -1.152 0.549 1.585) 2.035 6.640 ( 0.917 0.428 -0.036) 1.012 6.657 ( 1.650 1.267 0.518) 2.144 6.684 ( 1.302 0.528 -0.957) 1.700 6.705 ( -1.390 -4.143 8.742) 9.773 6.731 ( 1.714 1.530 -2.791) 3.615 6.756 ( 0.660 0.567 2.298) 2.458 6.797 ( 0.387 -2.034 -1.729) 2.698 6.823 ( -0.944 3.779 -0.814) 3.979 6.854 ( -2.097 0.016 4.055) 4.565 6.875 ( 0.448 -0.807 1.352) 1.637 6.878 ( -1.064 -0.112 5.751) 5.849 6.940 ( -0.858 -2.603 0.770) 2.847 6.971 ( -1.943 -0.706 3.894) 4.409 7.055 ( -7.226 -0.491 5.750) 9.248 7.068 ( 1.651 1.804 -0.227) 2.456 7.102 ( -0.350 0.304 2.778) 2.816 7.157 ( -1.484 3.545 2.056) 4.358 7.216 ( -0.316 -0.659 7.272) 7.309 7.235 ( -0.892 -4.989 1.848) 5.394 7.280 ( 0.027 -0.386 0.315) 0.499 7.436 ( 6.127 -4.447 0.159) 7.573 7.474 ( -2.600 -2.130 0.929) 3.487 7.532 ( -0.776 0.396 2.416) 2.568 7.588 ( -2.999 0.223 1.624) 3.418 7.619 ( -1.939 -0.828 0.881) 2.285 7.729 ( -13.972 1.122 -4.551) 14.737 7.759 ( -1.253 3.151 3.657) 4.987 7.820 ( 2.312 2.950 2.196) 4.343 7.957 ( 1.446 1.160 -0.600) 1.949 8.006 ( -5.193 1.193 -1.822) 5.631 8.055 ( 1.053 0.581 -2.483) 2.759 8.117 ( 3.725 0.977 0.427) 3.875 8.188 ( -3.652 3.174 -10.637) 11.686 8.237 ( 1.289 -4.504 0.027) 4.685 8.295 ( 1.911 -8.745 -4.275) 9.920 8.375 ( 0.229 -9.376 -5.639) 10.944 8.597 ( -9.293 9.940 9.654) 16.685 8.805 ( -10.674 -5.336 5.112) 12.982 8.988 ( -5.202 5.047 -4.064) 8.310 9.163 ( 7.298 17.094 3.578) 18.928 9.318 ( -2.569 6.314 -11.830) 13.654 9.490 ( 8.385 -10.123 3.676) 13.649 9.620 ( -5.688 -10.851 -15.833) 20.019 10.106 ( -8.159 8.405 -12.837) 17.378 10.468 ( -0.622 -6.167 -7.603) 9.810 ======================= Grid point 12 (9/68) ======================= q-point: ( 0.38 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 10.410 15.796 7.158) 20.227 1.653 ( 10.695 29.147 0.693) 31.055 1.836 ( 9.405 -18.829 5.320) 21.709 1.944 ( 7.220 -0.793 1.426) 7.402 2.018 ( 4.861 -0.479 0.690) 4.933 2.209 ( -0.388 -3.782 0.282) 3.812 2.335 ( 12.566 0.933 2.872) 12.924 2.415 ( 0.988 -0.197 2.366) 2.572 2.472 ( -1.092 0.036 2.616) 2.835 2.641 ( -0.318 0.675 3.541) 3.619 2.677 ( -2.239 -31.087 0.064) 31.167 2.801 ( 2.704 -0.076 4.760) 5.475 2.951 ( 2.923 22.189 1.365) 22.423 3.380 ( -0.635 11.649 -0.450) 11.675 3.436 ( 2.080 -20.313 0.373) 20.422 3.785 ( -1.058 -15.778 0.188) 15.815 3.886 ( -2.134 18.445 1.593) 18.636 4.102 ( -1.324 3.410 -3.059) 4.769 4.266 ( -0.987 -6.815 2.925) 7.481 4.348 ( -0.988 -2.124 1.733) 2.913 4.417 ( -0.316 5.991 -1.704) 6.237 4.537 ( 1.794 -1.853 -0.385) 2.608 4.654 ( -0.463 0.338 -3.031) 3.085 4.728 ( 0.700 1.406 0.208) 1.584 4.821 ( 0.952 -1.232 -2.868) 3.263 4.893 ( 1.750 -0.284 0.540) 1.853 4.972 ( -1.611 2.672 -2.804) 4.195 5.032 ( 4.891 0.750 -1.671) 5.223 5.223 ( -3.730 -3.177 0.144) 4.902 5.244 ( 4.757 3.756 3.220) 6.864 5.475 ( 3.916 -3.001 4.334) 6.567 5.534 ( 2.719 -1.040 -0.599) 2.972 5.579 ( 0.269 -4.393 1.953) 4.815 5.819 ( 3.043 -2.513 -2.969) 4.939 5.901 ( -4.518 6.788 3.300) 8.797 6.036 ( -0.243 1.835 -1.787) 2.573 6.131 ( -1.673 5.013 -1.820) 5.590 6.220 ( -0.586 2.263 0.694) 2.438 6.237 ( -4.018 0.473 1.932) 4.483 6.332 ( 2.297 -0.115 -1.087) 2.544 6.361 ( 0.721 -1.015 2.463) 2.760 6.427 ( 1.591 -0.826 2.395) 2.991 6.447 ( 0.195 -0.704 0.107) 0.738 6.467 ( 3.314 -0.254 1.472) 3.634 6.490 ( 0.557 -2.220 1.304) 2.634 6.544 ( -0.900 -2.802 1.172) 3.167 6.556 ( -2.010 2.918 -0.452) 3.571 6.621 ( 0.222 1.849 0.969) 2.099 6.642 ( 1.085 0.298 1.044) 1.535 6.669 ( -1.870 -4.605 -0.955) 5.061 6.695 ( 0.811 2.186 0.281) 2.349 6.711 ( 1.555 0.898 0.848) 1.986 6.755 ( 0.866 3.648 -1.265) 3.957 6.770 ( -0.747 -0.815 -0.972) 1.472 6.795 ( 0.986 0.774 -3.067) 3.313 6.826 ( -1.421 1.392 1.092) 2.269 6.848 ( 2.229 0.202 2.785) 3.573 6.871 ( -2.133 -0.735 2.127) 3.101 6.885 ( -3.566 -1.850 6.032) 7.248 6.908 ( -1.346 -3.872 1.796) 4.475 6.943 ( -6.444 0.369 6.375) 9.072 6.957 ( -2.398 1.986 3.931) 5.015 7.024 ( -3.826 0.700 2.335) 4.537 7.092 ( -2.070 1.256 0.252) 2.434 7.143 ( -3.144 -0.794 2.510) 4.100 7.216 ( -2.631 0.821 6.298) 6.875 7.301 ( 0.806 -2.324 1.810) 3.054 7.370 ( 6.494 -2.035 -1.723) 7.020 7.394 ( -6.432 -0.872 -1.104) 6.584 7.403 ( -4.061 -0.852 -2.487) 4.838 7.547 ( 0.819 -0.259 1.094) 1.391 7.552 ( -1.222 1.407 2.603) 3.202 7.617 ( 1.415 -0.211 -1.214) 1.876 7.639 ( 8.355 -0.856 -2.961) 8.905 7.749 ( -0.633 0.635 2.877) 3.014 7.851 ( -5.729 0.951 2.622) 6.372 7.893 ( -5.273 1.817 -6.628) 8.662 7.929 ( 1.633 1.501 3.895) 4.482 8.051 ( -0.497 1.573 -4.476) 4.770 8.096 ( -0.322 0.292 -5.877) 5.893 8.174 ( 1.565 3.310 4.615) 5.891 8.225 ( -0.145 1.583 -1.684) 2.315 8.322 ( -2.463 -5.272 -3.364) 6.722 8.392 ( 2.501 -5.751 6.687) 9.167 8.491 ( -9.421 -1.588 8.759) 12.961 8.655 ( -4.630 -6.495 7.956) 11.266 8.850 ( -2.100 7.473 -14.336) 16.303 9.155 ( -2.576 -0.051 -12.104) 12.375 9.350 ( 5.762 16.272 4.849) 17.931 9.429 ( -3.449 -5.186 -10.192) 11.945 9.655 ( 5.682 -8.744 2.631) 10.755 9.894 ( -5.112 10.759 -10.503) 15.881 10.403 ( -1.098 -9.801 -4.904) 11.014 ======================= Grid point 13 (10/68) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( 0.000 12.424 0.000) 12.424 1.765 ( 0.000 31.408 0.000) 31.408 1.952 ( 0.000 -15.059 0.000) 15.059 1.987 ( 0.000 -1.383 0.000) 1.383 2.072 ( 0.000 -4.049 0.000) 4.049 2.266 ( 0.000 3.283 0.000) 3.283 2.412 ( 0.000 2.058 0.000) 2.058 2.441 ( 0.000 -1.204 0.000) 1.204 2.543 ( 0.000 -4.014 0.000) 4.014 2.616 ( -0.000 -34.307 -0.000) 34.307 2.652 ( 0.000 0.146 0.000) 0.146 2.845 ( 0.000 0.178 0.000) 0.178 2.989 ( 0.000 21.532 0.000) 21.532 3.373 ( 0.000 11.936 0.000) 11.936 3.462 ( 0.000 -20.611 0.000) 20.611 3.777 ( 0.000 -15.158 0.000) 15.158 3.873 ( 0.000 20.285 0.000) 20.285 4.076 ( 0.000 1.350 0.000) 1.350 4.261 ( 0.000 -14.028 0.000) 14.028 4.358 ( 0.000 2.646 0.000) 2.646 4.397 ( 0.000 6.787 -0.000) 6.787 4.575 ( 0.000 0.449 0.000) 0.449 4.618 ( -0.000 -0.425 -0.000) 0.425 4.728 ( 0.000 -2.326 -0.000) 2.326 4.815 ( 0.000 4.640 0.000) 4.640 4.931 ( 0.000 -4.564 0.000) 4.564 4.932 ( -0.000 4.906 -0.000) 4.906 5.092 ( 0.000 2.917 0.000) 2.917 5.171 ( 0.000 -5.267 0.000) 5.267 5.312 ( 0.000 0.945 0.000) 0.945 5.526 ( 0.000 2.302 -0.000) 2.302 5.557 ( -0.000 -2.995 0.000) 2.995 5.628 ( 0.000 -3.030 0.000) 3.030 5.829 ( 0.000 -1.828 -0.000) 1.828 5.854 ( 0.000 0.033 -0.000) 0.033 6.021 ( 0.000 -0.838 -0.000) 0.838 6.108 ( 0.000 12.096 0.000) 12.096 6.192 ( 0.000 -1.989 -0.000) 1.989 6.219 ( 0.000 2.918 0.000) 2.918 6.351 ( 0.000 -0.420 0.000) 0.420 6.396 ( 0.000 1.867 0.000) 1.867 6.439 ( 0.000 -2.000 0.000) 2.000 6.459 ( 0.000 -1.613 0.000) 1.613 6.502 ( 0.000 -5.338 0.000) 5.338 6.507 ( 0.000 -0.832 0.000) 0.832 6.519 ( 0.000 1.853 -0.000) 1.853 6.541 ( 0.000 -1.782 0.000) 1.782 6.634 ( 0.000 0.530 -0.000) 0.530 6.640 ( 0.000 -3.922 0.000) 3.922 6.677 ( 0.000 0.827 -0.000) 0.827 6.693 ( 0.000 1.834 -0.000) 1.834 6.730 ( 0.000 1.730 0.000) 1.730 6.751 ( 0.000 -0.181 0.000) 0.181 6.769 ( 0.000 2.115 -0.000) 2.115 6.776 ( -0.000 1.934 0.000) 1.934 6.819 ( 0.000 -0.341 -0.000) 0.341 6.843 ( 0.000 0.695 0.000) 0.695 6.877 ( 0.000 0.811 -0.000) 0.811 6.881 ( -0.000 0.091 0.000) 0.091 6.911 ( 0.000 -2.852 -0.000) 2.852 6.914 ( -0.000 1.477 0.000) 1.477 6.958 ( -0.000 -0.602 0.000) 0.602 6.975 ( 0.000 3.327 0.000) 3.327 7.072 ( 0.000 -4.482 0.000) 4.482 7.111 ( 0.000 0.707 0.000) 0.707 7.212 ( 0.000 2.301 0.000) 2.301 7.270 ( 0.000 -0.068 0.000) 0.068 7.299 ( 0.000 -3.828 0.000) 3.828 7.336 ( 0.000 0.313 0.000) 0.313 7.540 ( -0.000 1.068 -0.000) 1.068 7.554 ( -0.000 1.826 0.000) 1.826 7.560 ( 0.000 -1.906 0.000) 1.906 7.608 ( 0.000 -1.267 0.000) 1.267 7.708 ( 0.000 0.773 0.000) 0.773 7.753 ( 0.000 2.219 0.000) 2.219 7.789 ( 0.000 -1.162 0.000) 1.162 7.885 ( 0.000 2.236 0.000) 2.236 7.917 ( -0.000 -0.609 -0.000) 0.609 8.021 ( 0.000 -0.974 0.000) 0.974 8.052 ( 0.000 0.827 -0.000) 0.827 8.190 ( 0.000 2.579 0.000) 2.579 8.239 ( 0.000 1.750 -0.000) 1.750 8.276 ( 0.000 -2.987 0.000) 2.987 8.393 ( 0.000 -1.901 0.000) 1.901 8.457 ( 0.000 -2.147 0.000) 2.147 8.703 ( 0.000 -9.435 0.000) 9.435 8.742 ( 0.000 7.936 -0.000) 7.936 9.070 ( 0.000 -3.383 -0.000) 3.383 9.357 ( 0.000 -2.879 -0.000) 2.879 9.439 ( 0.000 15.783 0.000) 15.783 9.738 ( 0.000 -7.823 0.000) 7.823 9.780 ( 0.000 13.024 -0.000) 13.024 10.372 ( 0.000 -11.528 0.000) 11.528 ======================= Grid point 27 (11/68) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 11.219 0.000 27.044) 29.278 0.657 ( -6.873 0.000 32.482) 33.201 1.113 ( -16.700 0.000 55.008) 57.488 1.673 ( -0.464 0.000 8.858) 8.871 1.805 ( 0.395 0.000 8.540) 8.550 2.194 ( -0.416 0.000 4.535) 4.554 2.207 ( 1.698 0.000 4.032) 4.375 2.250 ( 3.633 0.000 2.146) 4.219 2.448 ( 3.561 0.000 0.649) 3.620 2.498 ( 4.813 0.000 0.945) 4.905 2.680 ( 0.855 0.000 2.351) 2.501 2.694 ( 0.669 0.000 2.586) 2.672 3.214 ( 1.392 0.000 -5.264) 5.445 3.524 ( -5.268 0.000 11.816) 12.937 3.566 ( -4.144 0.000 10.257) 11.063 3.748 ( 0.939 0.000 -8.843) 8.893 3.765 ( 1.762 0.000 -10.592) 10.737 4.089 ( 3.488 0.000 -7.918) 8.652 4.176 ( 7.284 0.000 -12.123) 14.143 4.327 ( 2.309 0.000 3.889) 4.522 4.503 ( 2.399 0.000 -2.031) 3.144 4.516 ( -3.471 0.000 1.473) 3.771 4.551 ( 4.738 0.000 -2.490) 5.352 4.689 ( 0.748 0.000 5.605) 5.655 4.823 ( -5.922 0.000 -3.392) 6.824 4.853 ( -2.300 0.000 2.405) 3.328 5.020 ( -1.515 0.000 3.085) 3.437 5.055 ( -1.498 0.000 -1.212) 1.927 5.091 ( -0.702 0.000 1.062) 1.273 5.355 ( 0.493 0.000 0.822) 0.958 5.498 ( -1.089 0.000 -3.120) 3.305 5.591 ( 5.809 0.000 3.836) 6.961 5.603 ( 1.525 0.000 -2.595) 3.010 5.688 ( 0.090 0.000 -3.536) 3.537 5.797 ( -0.469 0.000 0.296) 0.555 5.929 ( -2.445 0.000 -6.516) 6.960 6.089 ( 2.673 0.000 2.771) 3.850 6.281 ( -0.534 0.000 -4.648) 4.679 6.329 ( -1.668 0.000 1.151) 2.026 6.355 ( 2.540 0.000 1.769) 3.095 6.380 ( -0.213 0.000 0.120) 0.245 6.405 ( 5.465 0.000 1.882) 5.780 6.440 ( 2.830 0.000 3.238) 4.301 6.491 ( -0.177 0.000 0.458) 0.491 6.506 ( -5.147 0.000 0.018) 5.147 6.537 ( 0.106 0.000 0.963) 0.969 6.566 ( -4.969 0.000 -0.313) 4.978 6.571 ( 1.479 0.000 1.114) 1.851 6.612 ( -1.126 0.000 3.244) 3.433 6.616 ( -5.393 0.000 -2.673) 6.019 6.630 ( 5.864 0.000 -0.887) 5.931 6.656 ( 1.263 0.000 2.569) 2.862 6.656 ( 8.170 0.000 0.915) 8.221 6.687 ( 0.653 0.000 -0.354) 0.742 6.699 ( 3.326 0.000 -1.214) 3.540 6.733 ( 0.067 0.000 5.955) 5.955 6.769 ( 0.518 0.000 -6.357) 6.378 6.789 ( 6.505 0.000 1.612) 6.702 6.885 ( 3.094 0.000 1.369) 3.383 6.936 ( 1.264 0.000 -4.502) 4.676 6.989 ( 2.126 0.000 4.280) 4.779 7.006 ( 1.187 0.000 2.039) 2.359 7.108 ( 2.166 0.000 2.746) 3.497 7.119 ( 2.086 0.000 3.128) 3.760 7.146 ( 4.568 0.000 -3.285) 5.627 7.194 ( 5.331 0.000 -5.057) 7.348 7.223 ( 0.350 0.000 -0.392) 0.526 7.336 ( -1.434 0.000 3.236) 3.539 7.376 ( 0.651 0.000 3.652) 3.710 7.467 ( 3.199 0.000 -1.832) 3.686 7.556 ( 3.084 0.000 -4.718) 5.636 7.591 ( 3.406 0.000 -7.354) 8.105 7.658 ( -3.563 0.000 0.602) 3.613 7.667 ( -1.074 0.000 1.833) 2.125 7.866 ( -2.144 0.000 1.175) 2.445 7.923 ( -1.598 0.000 -0.374) 1.641 8.019 ( 0.605 0.000 -6.973) 6.999 8.073 ( 2.181 0.000 -3.354) 4.001 8.114 ( -5.529 0.000 -1.867) 5.836 8.205 ( -6.778 0.000 -4.493) 8.132 8.259 ( 10.190 0.000 -3.077) 10.645 8.273 ( 4.120 0.000 -8.686) 9.614 8.445 ( -2.597 0.000 -7.345) 7.791 8.471 ( 0.722 0.000 14.543) 14.561 8.517 ( 5.412 0.000 0.101) 5.413 8.732 ( -6.466 0.000 1.143) 6.566 8.856 ( -8.321 0.000 -2.735) 8.759 9.152 ( 2.473 0.000 -4.020) 4.720 9.262 ( 2.741 0.000 -2.560) 3.751 9.504 ( -1.686 0.000 15.210) 15.303 10.123 ( -8.164 0.000 -9.084) 12.213 10.185 ( -7.950 0.000 -8.028) 11.298 10.642 ( -11.497 0.000 -1.315) 11.572 ======================= Grid point 28 (12/68) ======================= q-point: ( 0.12 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 6.032 0.000 26.763) 27.435 0.995 ( 6.271 0.000 32.389) 32.990 1.390 ( 12.595 0.000 36.473) 38.587 1.729 ( 0.483 0.000 7.410) 7.426 1.879 ( 0.790 0.000 8.588) 8.624 2.241 ( 1.871 0.000 4.674) 5.035 2.256 ( 0.182 0.000 6.095) 6.098 2.369 ( 5.372 0.000 3.323) 6.317 2.516 ( 0.660 0.000 2.293) 2.386 2.618 ( 3.413 0.000 2.906) 4.482 2.685 ( -2.568 0.000 3.252) 4.144 2.687 ( -0.382 0.000 3.086) 3.110 3.199 ( 1.129 0.000 -5.839) 5.947 3.517 ( -4.133 0.000 11.250) 11.985 3.558 ( -4.194 0.000 10.218) 11.045 3.710 ( 1.837 0.000 -8.402) 8.601 3.736 ( 2.834 0.000 -9.436) 9.853 4.120 ( 4.960 0.000 -7.612) 9.086 4.204 ( 2.805 0.000 -10.893) 11.248 4.390 ( 1.264 0.000 4.092) 4.283 4.461 ( -1.116 0.000 -0.956) 1.470 4.510 ( -3.404 0.000 0.536) 3.446 4.627 ( 3.598 0.000 -2.788) 4.552 4.710 ( 0.218 0.000 2.075) 2.086 4.737 ( 2.373 0.000 -3.916) 4.579 4.784 ( -5.704 0.000 0.673) 5.744 4.999 ( -2.760 0.000 3.228) 4.247 5.002 ( -3.051 0.000 -1.251) 3.298 5.077 ( -1.020 0.000 -0.519) 1.144 5.362 ( -0.705 0.000 1.724) 1.862 5.464 ( 0.780 0.000 -3.223) 3.316 5.617 ( 1.181 0.000 -2.934) 3.163 5.664 ( 0.413 0.000 7.912) 7.923 5.685 ( 2.232 0.000 -2.969) 3.714 5.816 ( 0.268 0.000 0.823) 0.865 5.834 ( -0.628 0.000 -4.525) 4.569 6.131 ( 0.139 0.000 1.237) 1.245 6.217 ( -1.560 0.000 -4.624) 4.880 6.296 ( 0.252 0.000 -0.274) 0.373 6.370 ( -1.085 0.000 -0.154) 1.096 6.386 ( -2.794 0.000 1.845) 3.348 6.416 ( -0.843 0.000 1.168) 1.440 6.437 ( -2.838 0.000 -0.168) 2.843 6.465 ( -0.758 0.000 4.417) 4.482 6.494 ( 2.296 0.000 2.178) 3.165 6.541 ( 0.818 0.000 1.413) 1.632 6.562 ( 0.317 0.000 1.284) 1.323 6.604 ( 0.386 0.000 0.211) 0.440 6.607 ( 1.035 0.000 -0.464) 1.135 6.614 ( 1.383 0.000 -0.518) 1.477 6.623 ( -0.092 0.000 -2.249) 2.251 6.644 ( -1.646 0.000 0.374) 1.688 6.709 ( -0.726 0.000 -6.057) 6.101 6.732 ( 2.673 0.000 0.976) 2.845 6.747 ( 2.034 0.000 -4.398) 4.845 6.807 ( 2.443 0.000 5.978) 6.458 6.913 ( 7.673 0.000 6.055) 9.774 6.914 ( 4.186 0.000 2.705) 4.984 6.985 ( 4.098 0.000 4.433) 6.037 6.994 ( 2.616 0.000 4.418) 5.134 7.055 ( 1.046 0.000 3.159) 3.328 7.064 ( 1.509 0.000 4.709) 4.945 7.181 ( 0.827 0.000 2.581) 2.710 7.183 ( 2.719 0.000 4.611) 5.353 7.230 ( 1.857 0.000 0.572) 1.943 7.234 ( 4.344 0.000 -1.901) 4.742 7.258 ( 0.816 0.000 0.413) 0.914 7.317 ( -1.615 0.000 3.794) 4.123 7.382 ( 1.636 0.000 -2.019) 2.599 7.523 ( 3.206 0.000 -3.009) 4.397 7.532 ( -3.441 0.000 -1.207) 3.647 7.607 ( 1.531 0.000 -0.359) 1.573 7.635 ( 2.059 0.000 -2.009) 2.877 7.661 ( -0.285 0.000 -0.002) 0.285 7.830 ( -3.780 0.000 -1.681) 4.137 7.874 ( -5.253 0.000 -1.956) 5.606 7.968 ( 0.843 0.000 -4.561) 4.638 8.001 ( -6.027 0.000 -2.779) 6.637 8.031 ( -0.115 0.000 -0.246) 0.272 8.043 ( -2.601 0.000 -9.021) 9.388 8.263 ( -9.625 0.000 -3.442) 10.222 8.324 ( 5.546 0.000 -5.126) 7.552 8.502 ( 12.193 0.000 0.912) 12.227 8.537 ( -3.888 0.000 14.205) 14.728 8.539 ( -2.147 0.000 -8.383) 8.653 8.665 ( -6.509 0.000 -6.754) 9.380 8.690 ( 2.343 0.000 5.968) 6.411 9.120 ( -3.484 0.000 -0.821) 3.580 9.404 ( 10.911 0.000 -3.338) 11.410 9.510 ( -8.051 0.000 12.539) 14.901 9.826 ( -11.520 0.000 -17.349) 20.825 9.881 ( -14.014 0.000 -13.611) 19.535 10.453 ( -4.945 0.000 -1.362) 5.130 ======================= Grid point 29 (13/68) ======================= q-point: ( 0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 7.618 0.000 19.773) 21.190 1.340 ( 4.191 0.000 38.846) 39.071 1.830 ( 6.382 0.000 4.114) 7.593 1.843 ( 9.063 0.000 8.712) 12.571 2.020 ( 12.479 0.000 9.040) 15.409 2.309 ( 0.970 0.000 2.153) 2.362 2.313 ( 1.476 0.000 5.489) 5.684 2.474 ( 2.754 0.000 2.697) 3.855 2.475 ( -4.177 0.000 2.662) 4.954 2.574 ( -5.610 0.000 2.009) 5.959 2.683 ( -0.152 0.000 1.887) 1.893 2.778 ( 4.276 0.000 1.085) 4.411 3.180 ( 1.360 0.000 -5.974) 6.127 3.502 ( -5.695 0.000 10.644) 12.072 3.540 ( -5.356 0.000 10.671) 11.940 3.711 ( 4.052 0.000 -7.560) 8.577 3.747 ( 4.572 0.000 -8.163) 9.356 4.127 ( -2.733 0.000 -7.000) 7.514 4.157 ( 3.935 0.000 -7.684) 8.633 4.403 ( -4.686 0.000 -0.756) 4.747 4.429 ( 0.404 0.000 2.667) 2.697 4.501 ( 6.403 0.000 -4.620) 7.895 4.656 ( 0.360 0.000 -1.800) 1.836 4.660 ( -5.877 0.000 -2.192) 6.272 4.713 ( 3.107 0.000 -4.573) 5.529 4.878 ( 8.889 0.000 -0.492) 8.903 4.921 ( -4.015 0.000 -1.141) 4.174 4.984 ( 0.278 0.000 4.036) 4.046 5.055 ( -0.429 0.000 -1.084) 1.166 5.351 ( -1.627 0.000 1.514) 2.223 5.462 ( 0.724 0.000 -3.520) 3.593 5.618 ( 1.613 0.000 -4.267) 4.562 5.720 ( 2.612 0.000 1.657) 3.093 5.747 ( 2.199 0.000 4.510) 5.017 5.777 ( -0.023 0.000 0.117) 0.119 5.891 ( 2.806 0.000 0.797) 2.917 6.140 ( 0.459 0.000 1.378) 1.453 6.166 ( -1.442 0.000 -3.337) 3.635 6.333 ( 0.378 0.000 -1.079) 1.144 6.356 ( 1.774 0.000 1.058) 2.066 6.359 ( -2.721 0.000 2.476) 3.679 6.391 ( -2.499 0.000 1.189) 2.767 6.422 ( 1.601 0.000 -0.639) 1.724 6.471 ( 0.282 0.000 3.395) 3.406 6.527 ( -1.902 0.000 -1.667) 2.529 6.551 ( 2.722 0.000 -1.558) 3.136 6.582 ( -0.639 0.000 -2.119) 2.213 6.587 ( -0.407 0.000 -5.299) 5.314 6.605 ( 1.400 0.000 4.152) 4.382 6.623 ( 0.936 0.000 0.593) 1.108 6.624 ( 1.113 0.000 -0.765) 1.351 6.657 ( 1.063 0.000 -0.940) 1.419 6.667 ( 0.833 0.000 -5.623) 5.685 6.712 ( 0.156 0.000 -5.448) 5.451 6.786 ( 0.606 0.000 1.948) 2.040 6.871 ( -0.164 0.000 2.180) 2.186 6.988 ( -0.085 0.000 3.404) 3.406 7.003 ( -3.128 0.000 5.293) 6.149 7.028 ( -0.681 0.000 3.141) 3.214 7.057 ( -2.779 0.000 7.231) 7.746 7.064 ( -2.524 0.000 3.955) 4.692 7.103 ( -1.615 0.000 9.281) 9.420 7.152 ( -6.068 0.000 3.155) 6.839 7.181 ( -5.252 0.000 2.704) 5.907 7.250 ( 2.067 0.000 1.166) 2.373 7.263 ( -2.805 0.000 5.644) 6.302 7.301 ( 1.883 0.000 0.660) 1.995 7.378 ( 3.569 0.000 0.809) 3.660 7.406 ( 0.978 0.000 -5.704) 5.787 7.488 ( 3.468 0.000 -4.798) 5.920 7.549 ( 1.431 0.000 -3.372) 3.663 7.594 ( -10.426 0.000 -1.726) 10.568 7.595 ( -7.096 0.000 1.664) 7.288 7.646 ( 2.444 0.000 -2.755) 3.683 7.727 ( -0.937 0.000 3.319) 3.448 7.782 ( 0.211 0.000 1.837) 1.849 7.899 ( -3.737 0.000 -6.613) 7.596 7.995 ( 3.339 0.000 -0.308) 3.353 8.015 ( 4.763 0.000 -2.970) 5.614 8.066 ( 3.647 0.000 -4.676) 5.930 8.069 ( -8.022 0.000 0.680) 8.050 8.312 ( -0.004 0.000 -12.065) 12.065 8.457 ( -5.177 0.000 4.500) 6.859 8.510 ( 0.022 0.000 7.251) 7.251 8.552 ( -6.298 0.000 6.195) 8.834 8.782 ( 11.610 0.000 2.733) 11.928 8.827 ( 5.441 0.000 7.013) 8.876 9.008 ( -6.321 0.000 -3.965) 7.462 9.344 ( -14.414 0.000 8.419) 16.693 9.503 ( -5.956 0.000 -19.738) 20.618 9.525 ( -6.827 0.000 -10.432) 12.467 9.617 ( 7.789 0.000 -5.283) 9.412 10.387 ( 1.664 0.000 -10.880) 11.006 ======================= Grid point 30 (14/68) ======================= q-point: ( 0.38 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( 2.488 0.000 14.786) 14.994 1.626 ( -3.563 0.000 34.219) 34.404 1.955 ( 2.089 0.000 2.789) 3.484 2.006 ( 8.077 0.000 0.658) 8.104 2.266 ( -3.718 0.000 -0.160) 3.721 2.301 ( 4.492 0.000 2.652) 5.216 2.401 ( 6.990 0.000 -1.712) 7.196 2.470 ( -1.894 0.000 0.877) 2.087 2.483 ( 1.514 0.000 1.795) 2.348 2.541 ( 0.521 0.000 0.407) 0.662 2.674 ( -1.087 0.000 -1.442) 1.806 2.821 ( 0.838 0.000 -3.184) 3.292 3.170 ( 1.861 0.000 -5.682) 5.979 3.448 ( -6.863 0.000 10.500) 12.544 3.496 ( -6.576 0.000 9.978) 11.950 3.753 ( 5.262 0.000 -7.193) 8.913 3.788 ( 4.873 0.000 -7.402) 8.862 4.042 ( -0.858 0.000 -6.407) 6.464 4.158 ( 1.941 0.000 -7.698) 7.938 4.363 ( 0.756 0.000 -0.179) 0.776 4.463 ( 2.087 0.000 0.243) 2.101 4.496 ( -5.318 0.000 -2.029) 5.692 4.623 ( -1.975 0.000 0.004) 1.975 4.639 ( 6.884 0.000 -6.487) 9.459 4.777 ( 6.986 0.000 -7.829) 10.492 4.859 ( -1.576 0.000 1.876) 2.450 4.949 ( -1.169 0.000 7.467) 7.558 5.046 ( 0.208 0.000 -0.956) 0.978 5.103 ( 7.625 0.000 -6.897) 10.282 5.325 ( -1.614 0.000 0.912) 1.854 5.451 ( 1.070 0.000 -2.728) 2.931 5.615 ( 1.618 0.000 -5.249) 5.493 5.783 ( -1.922 0.000 6.147) 6.440 5.798 ( 0.460 0.000 0.959) 1.064 5.812 ( 5.899 0.000 -1.134) 6.007 5.930 ( 0.614 0.000 0.927) 1.112 6.068 ( -6.671 0.000 -2.966) 7.300 6.169 ( 0.839 0.000 2.065) 2.229 6.294 ( -4.172 0.000 3.423) 5.397 6.305 ( -0.978 0.000 -2.558) 2.738 6.364 ( -1.170 0.000 -0.749) 1.389 6.404 ( 2.654 0.000 -1.085) 2.867 6.485 ( 5.170 0.000 -4.283) 6.714 6.505 ( 1.395 0.000 -2.243) 2.641 6.511 ( 1.186 0.000 0.375) 1.244 6.553 ( -0.198 0.000 -0.341) 0.395 6.578 ( 2.564 0.000 -2.291) 3.438 6.604 ( 2.166 0.000 3.364) 4.001 6.612 ( -0.381 0.000 -2.899) 2.924 6.624 ( 1.297 0.000 -5.090) 5.252 6.653 ( 1.683 0.000 -0.635) 1.799 6.655 ( 0.726 0.000 -1.960) 2.090 6.680 ( 0.311 0.000 0.950) 0.999 6.703 ( -0.141 0.000 -1.819) 1.824 6.788 ( -0.980 0.000 1.096) 1.470 6.822 ( -4.894 0.000 1.143) 5.025 6.933 ( -6.201 0.000 0.009) 6.201 6.934 ( -4.780 0.000 1.854) 5.127 6.992 ( -8.109 0.000 6.861) 10.622 7.009 ( -4.903 0.000 0.287) 4.911 7.017 ( -3.667 0.000 2.609) 4.501 7.052 ( -3.089 0.000 2.520) 3.986 7.109 ( -4.836 0.000 8.757) 10.004 7.115 ( -3.651 0.000 3.696) 5.195 7.184 ( -4.689 0.000 -0.716) 4.743 7.243 ( -3.488 0.000 -0.453) 3.517 7.341 ( -8.301 0.000 -2.654) 8.715 7.343 ( -3.522 0.000 -4.114) 5.416 7.398 ( 1.469 0.000 -2.537) 2.931 7.421 ( 8.450 0.000 0.583) 8.470 7.483 ( -5.275 0.000 0.282) 5.283 7.552 ( 5.717 0.000 -5.350) 7.830 7.573 ( -0.734 0.000 -2.804) 2.899 7.641 ( -1.342 0.000 0.340) 1.385 7.761 ( 3.362 0.000 -3.540) 4.882 7.806 ( 0.521 0.000 2.500) 2.554 7.832 ( 0.149 0.000 -2.027) 2.033 7.906 ( -4.009 0.000 -3.667) 5.433 8.018 ( -0.101 0.000 -7.814) 7.815 8.109 ( 3.250 0.000 0.195) 3.255 8.158 ( 1.732 0.000 10.285) 10.430 8.241 ( 0.273 0.000 -7.528) 7.533 8.420 ( -10.705 0.000 18.421) 21.306 8.558 ( 6.230 0.000 5.766) 8.489 8.580 ( -1.967 0.000 14.125) 14.261 8.764 ( -13.107 0.000 7.095) 14.903 8.898 ( 1.372 0.000 -9.400) 9.500 8.947 ( 0.042 0.000 -13.010) 13.010 9.177 ( -2.165 0.000 6.290) 6.652 9.433 ( 2.420 0.000 0.456) 2.462 9.436 ( 8.602 0.000 -3.473) 9.276 9.734 ( 5.704 0.000 -5.156) 7.689 10.357 ( 5.032 0.000 -15.771) 16.554 ======================= Grid point 31 (15/68) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( -6.785 0.000 11.665) 13.494 1.644 ( -16.555 0.000 27.469) 32.072 1.964 ( -2.569 0.000 -0.446) 2.607 2.081 ( -0.541 0.000 -1.331) 1.437 2.228 ( -0.065 0.000 -1.160) 1.162 2.310 ( -1.612 0.000 1.569) 2.250 2.405 ( -1.345 0.000 -1.734) 2.195 2.475 ( -2.292 0.000 -4.167) 4.755 2.482 ( -2.473 0.000 -0.840) 2.612 2.534 ( -2.135 0.000 -4.839) 5.289 2.624 ( -1.801 0.000 -4.518) 4.863 2.771 ( -1.994 0.000 -7.349) 7.615 3.173 ( 2.304 0.000 -5.213) 5.699 3.420 ( -3.183 0.000 11.203) 11.646 3.444 ( -4.520 0.000 8.276) 9.430 3.793 ( 3.531 0.000 -6.875) 7.729 3.817 ( 3.110 0.000 -7.057) 7.711 4.002 ( 1.431 0.000 -7.018) 7.163 4.137 ( 1.738 0.000 -7.850) 8.041 4.371 ( -3.845 0.000 -4.875) 6.209 4.405 ( 2.107 0.000 1.479) 2.575 4.537 ( 4.346 0.000 1.548) 4.614 4.598 ( -0.312 0.000 -0.755) 0.817 4.686 ( 1.732 0.000 -4.609) 4.924 4.848 ( 2.924 0.000 -0.627) 2.990 4.908 ( 3.094 0.000 5.253) 6.096 4.982 ( 0.800 0.000 2.660) 2.778 5.049 ( 0.935 0.000 -1.143) 1.477 5.097 ( -0.500 0.000 -11.501) 11.512 5.295 ( -2.150 0.000 -0.055) 2.150 5.478 ( 2.388 0.000 -0.201) 2.397 5.618 ( 2.520 0.000 -4.216) 4.912 5.710 ( -9.050 0.000 2.696) 9.443 5.786 ( -0.697 0.000 -2.600) 2.692 5.894 ( -2.992 0.000 -1.564) 3.377 5.933 ( -1.385 0.000 2.579) 2.927 5.991 ( 7.335 0.000 -0.444) 7.348 6.174 ( -1.006 0.000 0.050) 1.007 6.252 ( -1.708 0.000 1.222) 2.101 6.300 ( 2.769 0.000 -2.534) 3.753 6.356 ( 0.178 0.000 0.649) 0.673 6.444 ( 1.288 0.000 -2.367) 2.694 6.497 ( -0.522 0.000 -1.427) 1.519 6.519 ( -3.609 0.000 -0.344) 3.625 6.523 ( -1.033 0.000 -0.074) 1.036 6.546 ( 2.928 0.000 -2.498) 3.848 6.600 ( -1.748 0.000 1.932) 2.605 6.613 ( 4.642 0.000 -7.823) 9.096 6.614 ( -1.094 0.000 -2.126) 2.391 6.621 ( -4.474 0.000 -0.772) 4.540 6.657 ( 3.640 0.000 -5.227) 6.369 6.659 ( -0.826 0.000 -1.530) 1.739 6.690 ( -0.428 0.000 -2.830) 2.862 6.695 ( 3.614 0.000 -2.113) 4.186 6.727 ( 0.132 0.000 -0.489) 0.506 6.774 ( -1.017 0.000 -0.726) 1.250 6.810 ( -3.579 0.000 -2.952) 4.639 6.867 ( -2.978 0.000 1.911) 3.538 6.875 ( -6.348 0.000 3.592) 7.294 6.936 ( -2.789 0.000 1.621) 3.226 6.993 ( -0.698 0.000 2.863) 2.947 7.003 ( -7.183 0.000 4.268) 8.356 7.064 ( -3.476 0.000 0.069) 3.477 7.074 ( 0.517 0.000 0.018) 0.517 7.133 ( -1.417 0.000 0.755) 1.606 7.159 ( -2.539 0.000 -2.163) 3.336 7.265 ( 1.362 0.000 -7.880) 7.997 7.277 ( 2.957 0.000 0.604) 3.018 7.349 ( -1.869 0.000 -5.441) 5.753 7.406 ( -2.176 0.000 2.173) 3.076 7.504 ( 0.131 0.000 -3.985) 3.987 7.604 ( -1.929 0.000 -1.483) 2.433 7.617 ( 4.394 0.000 -5.633) 7.144 7.701 ( 12.119 0.000 1.230) 12.181 7.724 ( -0.732 0.000 -3.314) 3.394 7.796 ( -6.454 0.000 0.147) 6.456 7.806 ( -2.178 0.000 -0.028) 2.179 7.962 ( 1.266 0.000 -7.147) 7.258 7.962 ( 9.313 0.000 1.162) 9.385 8.146 ( -1.488 0.000 5.154) 5.365 8.156 ( -6.830 0.000 10.112) 12.203 8.231 ( 1.956 0.000 -3.832) 4.302 8.339 ( -9.175 0.000 16.072) 18.506 8.504 ( -8.134 0.000 8.564) 11.811 8.714 ( -2.843 0.000 3.824) 4.765 8.766 ( 4.700 0.000 4.985) 6.851 8.799 ( 0.662 0.000 -7.239) 7.270 8.876 ( 3.364 0.000 -2.944) 4.470 9.234 ( 1.496 0.000 4.928) 5.150 9.591 ( 8.220 0.000 9.030) 12.211 9.674 ( 11.280 0.000 8.664) 14.224 9.750 ( 0.752 0.000 -7.424) 7.462 10.369 ( 7.652 0.000 -15.834) 17.585 ======================= Grid point 32 (16/68) ======================= q-point: (-0.38 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( -15.972 0.000 11.220) 19.519 1.415 ( -24.658 0.000 25.910) 35.768 1.856 ( -7.003 0.000 -2.293) 7.369 1.963 ( -9.918 0.000 -1.419) 10.019 2.237 ( -20.119 0.000 -3.932) 20.499 2.248 ( 2.607 0.000 -1.014) 2.798 2.272 ( -3.910 0.000 0.343) 3.925 2.386 ( -1.086 0.000 -5.277) 5.388 2.408 ( -2.883 0.000 -0.523) 2.930 2.423 ( -0.213 0.000 -1.103) 1.124 2.547 ( -1.878 0.000 -6.491) 6.757 2.653 ( -3.501 0.000 -9.748) 10.358 3.186 ( 2.591 0.000 -4.768) 5.426 3.459 ( -0.146 0.000 8.657) 8.658 3.475 ( -0.293 0.000 11.701) 11.705 3.795 ( 1.693 0.000 -6.105) 6.335 3.813 ( 1.956 0.000 -7.026) 7.293 4.000 ( 3.914 0.000 -7.796) 8.723 4.122 ( 2.608 0.000 -8.024) 8.438 4.284 ( -1.650 0.000 -4.346) 4.649 4.431 ( -0.523 0.000 1.138) 1.252 4.590 ( 0.164 0.000 -1.673) 1.681 4.641 ( 2.893 0.000 1.701) 3.356 4.667 ( 1.038 0.000 -2.182) 2.417 4.866 ( -3.397 0.000 -4.515) 5.650 4.936 ( -2.354 0.000 -2.439) 3.390 4.999 ( 1.266 0.000 5.914) 6.048 5.045 ( 0.964 0.000 0.056) 0.965 5.075 ( 2.491 0.000 -0.515) 2.544 5.271 ( 0.532 0.000 -0.094) 0.540 5.498 ( -0.468 0.000 -0.853) 0.973 5.511 ( -11.187 0.000 0.739) 11.212 5.673 ( 4.429 0.000 -0.057) 4.429 5.758 ( 0.913 0.000 -5.091) 5.173 5.819 ( -2.605 0.000 -2.301) 3.476 5.921 ( -1.922 0.000 3.826) 4.282 6.147 ( -1.322 0.000 -1.766) 2.206 6.152 ( 6.936 0.000 -0.385) 6.947 6.244 ( 0.218 0.000 0.218) 0.309 6.322 ( -0.149 0.000 -2.850) 2.854 6.366 ( 0.693 0.000 0.742) 1.015 6.393 ( -3.023 0.000 -2.613) 3.996 6.440 ( -3.691 0.000 -0.153) 3.694 6.464 ( -2.047 0.000 -2.464) 3.204 6.486 ( -4.951 0.000 0.923) 5.036 6.492 ( -0.433 0.000 -1.677) 1.732 6.529 ( -4.477 0.000 -4.641) 6.448 6.567 ( -0.581 0.000 -2.962) 3.019 6.601 ( 0.621 0.000 -1.722) 1.831 6.619 ( 2.465 0.000 -0.214) 2.474 6.643 ( 2.431 0.000 -5.660) 6.159 6.686 ( 0.712 0.000 -5.666) 5.710 6.727 ( -3.822 0.000 -0.779) 3.901 6.728 ( 6.566 0.000 -6.016) 8.905 6.746 ( 6.769 0.000 -5.295) 8.594 6.757 ( -0.137 0.000 -0.599) 0.615 6.792 ( 1.914 0.000 1.004) 2.161 6.802 ( -5.202 0.000 1.120) 5.322 6.868 ( 3.317 0.000 -1.138) 3.507 6.905 ( -1.410 0.000 1.718) 2.222 6.936 ( -0.205 0.000 3.415) 3.421 6.997 ( 0.003 0.000 -0.836) 0.836 7.034 ( 0.165 0.000 2.636) 2.641 7.093 ( -1.437 0.000 -1.541) 2.107 7.097 ( 0.302 0.000 -0.294) 0.422 7.138 ( 2.636 0.000 -4.191) 4.951 7.264 ( -2.980 0.000 -6.242) 6.917 7.288 ( 5.389 0.000 -8.931) 10.431 7.436 ( 8.653 0.000 0.788) 8.689 7.456 ( 4.889 0.000 3.333) 5.917 7.471 ( 0.081 0.000 -2.137) 2.138 7.518 ( -3.907 0.000 -1.895) 4.342 7.611 ( 0.871 0.000 -9.867) 9.905 7.617 ( -7.647 0.000 0.468) 7.661 7.751 ( -3.287 0.000 1.489) 3.609 7.762 ( 4.675 0.000 0.246) 4.682 7.934 ( 9.712 0.000 1.346) 9.805 7.972 ( 1.393 0.000 1.547) 2.082 8.040 ( -4.258 0.000 7.608) 8.718 8.135 ( -2.603 0.000 4.795) 5.456 8.137 ( -1.945 0.000 1.265) 2.320 8.292 ( -5.948 0.000 11.319) 12.787 8.394 ( 17.625 0.000 -1.570) 17.695 8.469 ( -1.738 0.000 6.801) 7.019 8.639 ( -1.452 0.000 -8.371) 8.496 8.647 ( -2.680 0.000 -13.488) 13.751 8.960 ( 1.882 0.000 13.838) 13.965 8.965 ( 0.089 0.000 11.740) 11.740 9.297 ( 1.069 0.000 5.150) 5.259 9.634 ( -3.944 0.000 -9.341) 10.140 9.861 ( 9.749 0.000 10.338) 14.210 9.947 ( 9.192 0.000 11.028) 14.357 10.425 ( 8.442 0.000 -13.153) 15.629 ======================= Grid point 33 (17/68) ======================= q-point: (-0.25 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( -21.773 0.000 14.821) 26.339 1.102 ( -25.260 0.000 22.626) 33.912 1.580 ( -27.744 0.000 7.524) 28.746 1.756 ( -9.361 0.000 1.050) 9.420 1.846 ( -10.513 0.000 1.892) 10.682 2.195 ( -3.743 0.000 0.863) 3.841 2.237 ( -2.914 0.000 -0.006) 2.914 2.282 ( -3.450 0.000 -4.904) 5.996 2.415 ( 0.954 0.000 -1.241) 1.565 2.489 ( 2.572 0.000 -3.356) 4.228 2.504 ( 4.030 0.000 -3.680) 5.457 2.535 ( 0.712 0.000 -5.849) 5.892 3.204 ( 2.522 0.000 -4.517) 5.173 3.530 ( -0.113 0.000 9.589) 9.589 3.540 ( -2.328 0.000 12.234) 12.453 3.787 ( 1.935 0.000 -5.851) 6.162 3.805 ( 2.563 0.000 -7.683) 8.099 4.045 ( 6.589 0.000 -9.099) 11.235 4.117 ( 2.440 0.000 -8.481) 8.825 4.246 ( 0.109 0.000 -2.199) 2.202 4.427 ( 0.699 0.000 -0.232) 0.737 4.586 ( 0.438 0.000 -0.774) 0.889 4.608 ( -2.340 0.000 -0.490) 2.390 4.670 ( -6.576 0.000 -8.665) 10.878 4.761 ( 4.350 0.000 2.150) 4.852 4.956 ( 0.576 0.000 2.144) 2.220 5.041 ( 0.475 0.000 2.757) 2.798 5.064 ( -1.561 0.000 4.708) 4.960 5.115 ( 0.188 0.000 2.278) 2.285 5.295 ( 1.527 0.000 -3.558) 3.872 5.338 ( -5.881 0.000 4.360) 7.321 5.476 ( 0.695 0.000 -3.238) 3.311 5.714 ( -1.120 0.000 -2.000) 2.293 5.762 ( -1.728 0.000 -1.755) 2.463 5.774 ( 2.844 0.000 -0.152) 2.848 5.930 ( 0.528 0.000 4.284) 4.316 6.090 ( -2.059 0.000 -4.716) 5.146 6.232 ( 1.591 0.000 1.412) 2.128 6.265 ( 2.811 0.000 -2.951) 4.075 6.297 ( -0.123 0.000 0.215) 0.248 6.331 ( -1.370 0.000 -2.899) 3.207 6.377 ( -0.169 0.000 0.459) 0.489 6.386 ( -1.251 0.000 -1.294) 1.800 6.420 ( -0.090 0.000 1.529) 1.531 6.445 ( -0.054 0.000 2.851) 2.851 6.450 ( -1.007 0.000 -2.710) 2.891 6.489 ( 1.272 0.000 -3.579) 3.798 6.530 ( -0.206 0.000 -3.196) 3.203 6.597 ( 0.074 0.000 -1.957) 1.958 6.638 ( -1.270 0.000 -3.310) 3.545 6.639 ( 1.718 0.000 -3.085) 3.531 6.664 ( 0.135 0.000 1.215) 1.222 6.691 ( 0.607 0.000 -2.415) 2.490 6.717 ( -3.190 0.000 2.296) 3.931 6.742 ( -1.065 0.000 0.491) 1.173 6.793 ( 0.578 0.000 -3.068) 3.122 6.843 ( 5.595 0.000 -4.155) 6.969 6.845 ( 5.561 0.000 -5.639) 7.920 6.911 ( 0.609 0.000 0.316) 0.686 6.924 ( 2.461 0.000 0.621) 2.538 6.986 ( -0.016 0.000 1.932) 1.932 7.005 ( 1.255 0.000 -2.890) 3.151 7.036 ( -5.852 0.000 2.977) 6.566 7.045 ( 0.070 0.000 0.081) 0.107 7.097 ( 1.483 0.000 1.215) 1.917 7.128 ( -0.276 0.000 -5.942) 5.948 7.208 ( 1.630 0.000 -3.790) 4.126 7.300 ( 1.818 0.000 -8.567) 8.758 7.363 ( -3.059 0.000 -2.180) 3.756 7.451 ( -2.732 0.000 1.700) 3.218 7.525 ( 1.883 0.000 -8.467) 8.674 7.556 ( 2.273 0.000 -5.555) 6.002 7.651 ( 7.969 0.000 1.168) 8.054 7.694 ( 10.434 0.000 -0.264) 10.438 7.712 ( -1.085 0.000 3.553) 3.715 7.839 ( -0.948 0.000 5.983) 6.057 7.995 ( -1.475 0.000 2.842) 3.202 8.016 ( 1.151 0.000 3.799) 3.970 8.093 ( 0.573 0.000 -1.715) 1.808 8.148 ( 0.821 0.000 3.900) 3.985 8.173 ( 10.953 0.000 2.027) 11.139 8.257 ( -3.526 0.000 6.138) 7.078 8.431 ( -1.450 0.000 -4.247) 4.487 8.496 ( -4.343 0.000 -9.996) 10.899 8.557 ( -1.269 0.000 -7.252) 7.362 8.748 ( 10.664 0.000 4.963) 11.762 9.036 ( -2.899 0.000 10.561) 10.952 9.052 ( 2.584 0.000 11.710) 11.992 9.328 ( -1.479 0.000 2.659) 3.043 9.464 ( -5.722 0.000 -8.770) 10.471 10.119 ( 8.878 0.000 9.075) 12.696 10.162 ( 5.462 0.000 7.870) 9.580 10.507 ( 8.564 0.000 -9.919) 13.105 ======================= Grid point 34 (18/68) ======================= q-point: (-0.12 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( -28.749 0.000 6.801) 29.542 0.742 ( -21.073 0.000 24.331) 32.188 1.181 ( -27.481 0.000 46.022) 53.602 1.652 ( -3.573 0.000 5.459) 6.524 1.771 ( -2.217 0.000 4.837) 5.320 2.163 ( 0.128 0.000 0.661) 0.674 2.193 ( -2.171 0.000 2.826) 3.563 2.216 ( -0.604 0.000 -0.818) 1.017 2.404 ( 1.352 0.000 -2.527) 2.866 2.450 ( 1.023 0.000 -3.861) 3.994 2.616 ( 5.602 0.000 1.076) 5.704 2.617 ( 4.491 0.000 0.474) 4.516 3.216 ( 2.011 0.000 -4.685) 5.098 3.548 ( -5.375 0.000 12.284) 13.408 3.568 ( -3.021 0.000 9.966) 10.414 3.780 ( 1.779 0.000 -7.307) 7.521 3.797 ( 2.567 0.000 -9.657) 9.992 4.096 ( 1.907 0.000 -8.367) 8.582 4.113 ( 7.403 0.000 -10.997) 13.256 4.262 ( 1.845 0.000 1.523) 2.392 4.465 ( 3.354 0.000 -1.553) 3.696 4.527 ( -0.944 0.000 -5.622) 5.701 4.563 ( -2.407 0.000 0.763) 2.525 4.627 ( 1.711 0.000 2.735) 3.226 4.840 ( 1.630 0.000 2.823) 3.259 4.945 ( -4.724 0.000 1.805) 5.057 5.027 ( -1.951 0.000 1.047) 2.214 5.064 ( 0.663 0.000 0.386) 0.767 5.108 ( -1.938 0.000 1.768) 2.623 5.322 ( 2.760 0.000 2.644) 3.822 5.370 ( 4.355 0.000 7.852) 8.979 5.493 ( 2.847 0.000 -2.969) 4.113 5.648 ( -3.091 0.000 -3.074) 4.360 5.722 ( -1.033 0.000 -2.611) 2.808 5.803 ( -0.182 0.000 1.203) 1.216 5.995 ( 1.944 0.000 0.155) 1.950 6.021 ( -0.257 0.000 -2.935) 2.947 6.265 ( 1.244 0.000 1.446) 1.907 6.294 ( 2.610 0.000 -1.589) 3.056 6.319 ( 0.790 0.000 1.928) 2.083 6.331 ( 1.874 0.000 -0.193) 1.884 6.375 ( 0.956 0.000 0.425) 1.046 6.376 ( -0.053 0.000 0.631) 0.633 6.458 ( 3.134 0.000 0.817) 3.239 6.476 ( 1.307 0.000 0.212) 1.325 6.490 ( 3.888 0.000 4.306) 5.801 6.520 ( 1.322 0.000 -2.535) 2.859 6.536 ( 2.543 0.000 3.059) 3.978 6.578 ( 1.523 0.000 -0.661) 1.660 6.634 ( 1.113 0.000 -0.044) 1.114 6.638 ( -3.167 0.000 1.575) 3.537 6.646 ( -1.828 0.000 0.923) 2.047 6.694 ( 2.278 0.000 -1.392) 2.669 6.719 ( -1.154 0.000 -1.333) 1.763 6.721 ( 0.368 0.000 2.595) 2.621 6.740 ( -2.673 0.000 -0.697) 2.763 6.801 ( -8.454 0.000 -1.780) 8.640 6.819 ( -6.250 0.000 -4.035) 7.440 6.897 ( 2.246 0.000 -6.895) 7.252 6.944 ( -0.623 0.000 2.761) 2.830 6.958 ( -1.149 0.000 0.532) 1.266 6.982 ( 1.913 0.000 -4.864) 5.227 7.061 ( 1.359 0.000 0.800) 1.577 7.065 ( 0.653 0.000 5.365) 5.404 7.113 ( 2.768 0.000 -6.464) 7.032 7.139 ( 3.543 0.000 -3.148) 4.740 7.211 ( 1.608 0.000 -2.268) 2.780 7.308 ( 3.442 0.000 -0.394) 3.464 7.332 ( 0.228 0.000 -0.897) 0.926 7.436 ( 0.271 0.000 0.931) 0.969 7.521 ( 4.223 0.000 -8.526) 9.515 7.573 ( 3.760 0.000 -7.073) 8.010 7.683 ( -2.319 0.000 4.122) 4.729 7.733 ( -4.767 0.000 3.079) 5.675 7.857 ( 5.354 0.000 2.884) 6.082 7.944 ( 4.719 0.000 1.938) 5.102 7.988 ( 2.774 0.000 -1.972) 3.404 7.990 ( 1.697 0.000 -2.598) 3.103 8.139 ( -1.562 0.000 -2.534) 2.977 8.202 ( 6.520 0.000 -1.878) 6.785 8.291 ( -0.987 0.000 1.466) 1.767 8.335 ( -1.281 0.000 -7.233) 7.345 8.363 ( -1.762 0.000 2.286) 2.886 8.412 ( 6.506 0.000 4.997) 8.203 8.485 ( 0.379 0.000 -9.527) 9.534 8.819 ( -3.389 0.000 3.191) 4.655 8.997 ( -6.478 0.000 4.534) 7.907 9.181 ( -0.843 0.000 -2.680) 2.810 9.271 ( -0.285 0.000 -0.958) 0.999 9.399 ( 1.053 0.000 7.935) 8.004 10.242 ( -0.848 0.000 0.373) 0.927 10.276 ( 1.594 0.000 1.556) 2.228 10.645 ( 11.084 0.000 -5.516) 12.381 ======================= Grid point 35 (19/68) ======================= q-point: ( 0.00 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 6.903 17.150 19.924) 27.180 1.054 ( -4.375 24.803 22.317) 33.651 1.242 ( 2.403 -21.935 12.187) 25.209 1.599 ( -6.015 3.281 22.545) 23.563 1.691 ( -6.971 12.611 24.478) 28.404 2.181 ( -0.440 13.996 4.514) 14.713 2.234 ( 3.818 1.816 1.695) 4.555 2.354 ( 4.653 -0.794 0.974) 4.820 2.484 ( 1.190 -5.450 3.076) 6.370 2.619 ( 1.903 -1.958 2.499) 3.701 2.668 ( -3.803 -31.975 13.022) 34.733 2.689 ( 0.474 -10.857 5.471) 12.166 2.818 ( 0.987 22.390 -0.958) 22.432 3.314 ( 1.462 -21.123 -6.024) 22.013 3.402 ( 1.655 14.508 -5.869) 15.737 3.806 ( 2.827 -17.772 -7.112) 19.350 4.051 ( 0.356 10.967 -9.065) 14.232 4.147 ( 0.083 12.469 -1.478) 12.556 4.234 ( 3.288 2.824 -9.149) 10.124 4.389 ( -0.003 2.965 2.724) 4.026 4.496 ( 2.657 -0.315 -1.963) 3.318 4.537 ( -2.261 1.147 1.898) 3.167 4.549 ( 4.489 -0.014 -2.155) 4.979 4.612 ( 0.161 -6.321 5.286) 8.241 4.758 ( -3.536 -2.278 0.202) 4.211 4.931 ( -2.732 3.574 -0.426) 4.518 5.015 ( -2.664 -0.158 2.230) 3.477 5.094 ( -0.489 0.623 1.521) 1.715 5.120 ( -0.383 3.759 -1.226) 3.973 5.311 ( 0.462 -7.032 -2.790) 7.579 5.349 ( -0.962 -2.366 1.281) 2.858 5.389 ( 1.290 -5.552 8.325) 10.089 5.686 ( 0.592 5.727 -3.657) 6.820 5.770 ( -2.582 -0.691 -2.208) 3.467 5.930 ( 2.045 6.518 -7.405) 10.075 5.958 ( 1.975 -0.843 0.143) 2.152 6.171 ( -0.552 2.410 -3.996) 4.700 6.233 ( -0.477 -4.244 -4.471) 6.183 6.323 ( 1.279 -0.400 1.268) 1.845 6.336 ( -0.187 0.615 1.446) 1.583 6.403 ( 5.421 -0.077 1.640) 5.665 6.410 ( -0.270 1.104 1.294) 1.722 6.431 ( -0.246 -0.713 1.831) 1.980 6.469 ( -1.411 0.079 0.973) 1.716 6.499 ( 1.450 -0.996 2.954) 3.438 6.531 ( 0.241 -0.977 0.746) 1.253 6.555 ( -0.281 0.657 2.134) 2.250 6.588 ( 1.829 -0.117 0.895) 2.040 6.598 ( -0.826 0.788 -2.226) 2.502 6.617 ( 3.074 -0.286 1.079) 3.271 6.653 ( 3.371 1.918 0.893) 3.979 6.670 ( -0.236 1.174 1.024) 1.576 6.698 ( 1.698 1.623 -0.414) 2.385 6.704 ( -0.306 0.686 -3.700) 3.775 6.743 ( 0.983 -1.577 -0.266) 1.877 6.766 ( 1.014 0.235 -3.153) 3.321 6.799 ( 8.608 0.696 0.020) 8.636 6.822 ( -1.462 9.076 2.133) 9.437 6.882 ( -0.014 1.839 0.717) 1.973 6.918 ( 1.829 -2.849 -0.906) 3.505 6.965 ( 3.548 -3.463 1.150) 5.090 6.971 ( 1.446 -0.792 1.918) 2.530 7.010 ( 5.878 -1.538 -0.181) 6.079 7.129 ( 0.137 -9.069 -1.487) 9.191 7.198 ( 1.243 3.672 4.004) 5.573 7.220 ( 0.823 4.888 4.264) 6.538 7.268 ( 0.507 1.310 -0.740) 1.587 7.385 ( -0.016 -2.106 8.405) 8.665 7.423 ( 2.981 5.306 -3.190) 6.871 7.459 ( 2.217 2.148 -2.894) 4.231 7.499 ( -0.383 0.843 -0.832) 1.244 7.554 ( 3.401 -1.371 -5.967) 7.004 7.651 ( 3.863 0.496 -3.679) 5.358 7.744 ( -3.287 -4.015 -1.547) 5.415 7.800 ( 3.478 -2.281 -1.695) 4.491 7.881 ( 2.213 -3.090 1.103) 3.957 7.907 ( 1.976 -8.411 -2.771) 9.073 7.969 ( -2.199 3.580 -0.152) 4.204 8.078 ( -2.925 -1.990 -0.116) 3.540 8.209 ( -0.648 1.726 -4.971) 5.302 8.254 ( -3.480 1.203 -6.299) 7.296 8.304 ( -3.020 -1.568 -2.390) 4.158 8.353 ( -5.619 -14.320 0.780) 15.402 8.416 ( -0.826 -1.153 -8.798) 8.912 8.687 ( 4.231 17.510 -3.286) 18.311 8.865 ( 2.903 10.555 0.116) 10.948 9.065 ( 6.078 -4.039 -4.284) 8.462 9.084 ( -0.132 4.169 7.781) 8.829 9.368 ( -3.300 -2.100 9.011) 9.824 9.465 ( -5.263 8.214 -0.430) 9.765 9.835 ( -8.427 -15.593 -7.493) 19.243 10.389 ( -5.777 8.118 -7.063) 12.213 10.577 ( -7.688 -4.504 -4.713) 10.080 ======================= Grid point 36 (20/68) ======================= q-point: ( 0.12 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 12.939 10.611 19.036) 25.345 1.188 ( 3.460 20.171 21.189) 29.459 1.438 ( 8.242 -14.405 11.311) 20.085 1.688 ( -0.382 -11.663 18.459) 21.838 1.835 ( 3.374 23.242 25.908) 34.968 2.174 ( -3.901 13.503 5.157) 14.972 2.329 ( 3.564 -1.327 2.737) 4.686 2.428 ( -1.695 -2.684 3.439) 4.681 2.530 ( 2.274 -5.848 3.510) 7.190 2.683 ( 2.738 1.546 3.161) 4.458 2.708 ( -0.765 -6.060 5.173) 8.004 2.740 ( -0.974 -33.190 14.443) 36.209 2.836 ( 1.781 21.704 -0.735) 21.789 3.304 ( 2.089 -18.725 -5.792) 19.711 3.382 ( 0.768 13.029 -6.081) 14.399 3.797 ( 1.172 -18.974 -6.796) 20.189 3.998 ( 0.278 10.236 -6.603) 12.184 4.122 ( -1.484 14.316 -0.778) 14.414 4.235 ( 3.077 0.171 -8.525) 9.065 4.377 ( -1.904 -0.597 0.923) 2.199 4.495 ( -1.702 2.564 0.520) 3.121 4.550 ( 2.335 0.671 -0.201) 2.438 4.604 ( -2.301 -7.232 1.811) 7.802 4.643 ( 2.269 1.187 -0.302) 2.578 4.701 ( 0.043 -1.937 -0.621) 2.034 4.857 ( -2.606 3.756 -3.384) 5.688 4.966 ( -3.465 -0.656 1.200) 3.725 5.071 ( -1.864 1.992 -0.363) 2.752 5.115 ( 0.386 2.849 -0.012) 2.875 5.310 ( 1.283 -4.538 -2.212) 5.209 5.343 ( -0.108 -3.973 1.218) 4.157 5.486 ( 2.142 -5.993 8.808) 10.867 5.646 ( -1.833 2.408 -3.188) 4.396 5.715 ( -0.336 -1.175 -4.117) 4.294 5.929 ( 2.484 5.901 -5.572) 8.488 5.987 ( 0.695 5.900 1.355) 6.094 6.157 ( 0.606 -1.065 -0.242) 1.249 6.184 ( -0.907 -2.610 -3.556) 4.503 6.304 ( -1.432 1.838 -0.635) 2.415 6.327 ( -0.961 -0.073 0.684) 1.182 6.407 ( -1.501 0.238 0.763) 1.700 6.422 ( 0.490 0.420 1.605) 1.730 6.443 ( -1.172 -1.814 3.434) 4.057 6.480 ( 0.354 -0.571 1.585) 1.721 6.490 ( -1.854 1.577 -1.633) 2.931 6.560 ( 0.887 0.998 3.563) 3.805 6.577 ( 1.170 0.410 0.139) 1.247 6.598 ( -0.170 -0.835 -1.601) 1.814 6.608 ( 1.979 0.533 0.521) 2.115 6.628 ( 0.502 1.315 -0.497) 1.492 6.660 ( 0.077 3.541 -3.122) 4.721 6.697 ( 0.345 2.331 -0.099) 2.359 6.713 ( 0.582 -0.406 -4.999) 5.049 6.730 ( 1.056 -0.521 -0.116) 1.184 6.792 ( 2.732 1.493 0.270) 3.125 6.827 ( 1.362 5.629 1.469) 5.975 6.882 ( 1.440 -1.237 6.864) 7.121 6.918 ( 5.657 1.168 4.447) 7.290 6.959 ( 5.005 -0.015 3.183) 5.932 6.987 ( 2.167 -2.946 5.197) 6.355 7.029 ( 2.643 -1.360 3.544) 4.626 7.045 ( 1.955 -1.596 4.030) 4.755 7.129 ( 3.053 -7.461 0.490) 8.077 7.141 ( 2.925 -3.909 1.838) 5.217 7.220 ( -0.944 2.612 2.447) 3.701 7.252 ( -1.977 0.354 2.883) 3.513 7.284 ( 3.449 0.898 0.086) 3.565 7.409 ( -4.126 3.223 5.729) 7.761 7.426 ( -2.339 0.927 0.433) 2.553 7.464 ( 3.419 4.512 -4.499) 7.231 7.510 ( 2.141 0.760 -1.894) 2.958 7.604 ( 3.185 -0.604 -0.741) 3.326 7.665 ( -2.432 -3.197 0.588) 4.059 7.706 ( 2.395 4.228 -2.034) 5.268 7.811 ( 1.406 0.451 -1.970) 2.462 7.891 ( -1.079 -3.715 -4.241) 5.740 7.913 ( -4.275 -2.056 -2.500) 5.362 7.994 ( 2.926 1.020 -1.644) 3.508 8.038 ( -8.652 0.056 -5.822) 10.429 8.066 ( 1.019 -0.676 -4.819) 4.971 8.141 ( 3.387 -5.878 -4.760) 8.287 8.219 ( -6.026 -4.268 -2.992) 7.967 8.272 ( -3.579 -7.202 3.852) 8.918 8.355 ( 1.605 -3.866 0.099) 4.187 8.727 ( -1.125 6.750 -0.816) 6.892 8.951 ( 4.317 15.865 -6.508) 17.682 9.035 ( -3.456 17.685 5.903) 18.961 9.188 ( -2.949 2.893 0.848) 4.217 9.300 ( 4.994 -6.966 -5.925) 10.420 9.398 ( -7.834 -10.739 8.068) 15.549 9.578 ( -8.800 -9.755 -11.382) 17.383 10.138 ( -12.483 11.786 -11.825) 20.846 10.368 ( -6.412 -7.363 -6.575) 11.772 ======================= Grid point 37 (21/68) ======================= q-point: ( 0.25 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 5.159 15.411 20.477) 26.143 1.559 ( 13.694 12.624 17.467) 25.534 1.715 ( 13.431 -5.942 8.379) 16.909 1.831 ( 3.758 -15.614 11.969) 20.029 2.038 ( -1.171 8.303 9.258) 12.491 2.187 ( 3.982 13.880 10.038) 17.586 2.325 ( -6.129 -4.548 3.010) 8.204 2.426 ( 1.302 -0.572 2.472) 2.851 2.551 ( -2.638 -0.843 1.877) 3.346 2.697 ( -1.696 1.435 1.851) 2.892 2.779 ( 3.811 0.067 1.360) 4.047 2.819 ( -2.662 -32.886 13.987) 35.836 2.881 ( 3.233 19.728 -0.730) 20.005 3.317 ( 2.940 -9.580 -5.582) 11.471 3.358 ( 1.624 3.527 -5.599) 6.813 3.762 ( 0.229 -18.586 -6.079) 19.557 3.979 ( 0.815 9.758 -1.264) 9.873 4.084 ( -2.745 17.253 0.385) 17.474 4.231 ( 2.641 -2.343 -7.509) 8.298 4.359 ( 1.011 -3.333 -2.273) 4.159 4.465 ( -2.882 3.554 1.814) 4.923 4.489 ( -4.936 -7.307 -1.293) 8.912 4.608 ( 1.710 2.480 -2.627) 3.997 4.669 ( 2.196 0.036 -2.241) 3.138 4.736 ( 2.909 -2.596 -3.312) 5.116 4.843 ( 4.663 1.290 -4.648) 6.709 4.902 ( -3.599 0.237 0.848) 3.705 5.033 ( -1.556 0.371 -0.058) 1.601 5.150 ( 3.354 5.558 0.515) 6.512 5.300 ( -1.067 -1.349 0.244) 1.737 5.390 ( 3.859 -6.233 -0.367) 7.340 5.573 ( 0.513 -3.970 5.904) 7.133 5.597 ( -1.097 -0.271 -1.125) 1.594 5.712 ( 3.038 -1.708 -3.091) 4.658 5.942 ( 2.028 4.691 -3.978) 6.476 6.005 ( -0.476 5.462 1.497) 5.683 6.144 ( -1.491 0.360 -0.616) 1.653 6.182 ( 1.855 -0.421 -0.858) 2.087 6.295 ( 0.355 -0.380 -0.188) 0.553 6.326 ( -0.566 -0.627 0.507) 0.985 6.414 ( 0.831 2.197 0.990) 2.549 6.438 ( 0.108 0.938 1.046) 1.409 6.451 ( -0.011 3.361 1.024) 3.513 6.468 ( -0.462 0.387 2.892) 2.954 6.500 ( 1.294 -1.417 0.285) 1.940 6.543 ( -1.249 -1.480 -2.616) 3.255 6.555 ( -0.680 -2.070 -2.826) 3.569 6.590 ( -1.156 1.797 -2.621) 3.381 6.620 ( 0.080 1.230 -2.541) 2.824 6.629 ( 1.290 0.544 -2.135) 2.553 6.665 ( 1.175 0.039 -2.612) 2.865 6.678 ( 0.843 1.501 -1.401) 2.220 6.685 ( -0.410 -1.169 -5.442) 5.581 6.748 ( -0.116 5.426 3.343) 6.374 6.785 ( -1.472 1.120 0.059) 1.850 6.892 ( 0.603 0.313 1.612) 1.750 6.924 ( -0.289 -1.915 4.373) 4.783 6.978 ( -3.837 -3.187 3.429) 6.053 7.005 ( -2.538 -1.467 4.624) 5.475 7.036 ( -1.672 0.146 6.650) 6.859 7.102 ( -0.510 -0.171 9.360) 9.375 7.127 ( -0.368 2.105 4.331) 4.829 7.136 ( -0.169 -5.495 2.198) 5.920 7.158 ( -3.213 -0.927 3.105) 4.563 7.206 ( -1.932 0.970 1.892) 2.873 7.269 ( 0.477 -1.913 2.920) 3.523 7.321 ( -3.337 1.600 2.335) 4.375 7.385 ( 0.930 2.740 2.826) 4.044 7.421 ( 1.721 -0.366 0.051) 1.760 7.486 ( 1.302 1.017 -1.901) 2.519 7.532 ( 2.275 -0.924 -3.252) 4.075 7.592 ( -9.091 -0.247 -1.480) 9.214 7.613 ( -5.260 0.904 0.252) 5.343 7.650 ( -2.704 0.344 -3.792) 4.670 7.743 ( -1.392 0.483 -2.234) 2.676 7.811 ( 1.648 2.183 -1.603) 3.170 7.901 ( -2.748 0.092 -5.993) 6.593 7.938 ( 4.726 -5.218 -6.583) 9.639 8.010 ( 0.250 -0.100 -2.592) 2.606 8.036 ( -3.125 -1.221 2.022) 3.917 8.109 ( 4.055 4.193 -1.992) 6.164 8.266 ( -0.637 -1.140 7.289) 7.405 8.298 ( 5.167 -6.214 1.495) 8.219 8.452 ( 3.969 -8.478 8.927) 12.935 8.641 ( -3.182 1.695 -8.249) 9.002 8.816 ( -7.048 15.632 -0.008) 17.148 9.011 ( -12.856 3.366 4.830) 14.140 9.144 ( -8.178 -11.397 -3.181) 14.384 9.214 ( 7.322 12.379 0.057) 14.383 9.403 ( -4.598 -1.919 -2.791) 5.711 9.494 ( 9.769 -8.800 -3.329) 13.563 9.830 ( -8.329 13.859 -13.290) 20.930 10.241 ( 0.219 -11.160 -13.358) 17.408 ======================= Grid point 38 (22/68) ======================= q-point: ( 0.38 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( 1.147 13.231 13.872) 19.204 1.852 ( 0.915 7.272 19.176) 20.529 1.977 ( 3.932 -0.535 2.286) 4.580 2.025 ( 7.567 1.345 1.947) 7.928 2.055 ( 1.489 -1.435 13.700) 13.855 2.227 ( -1.311 -2.997 1.600) 3.641 2.361 ( 5.945 1.817 -0.022) 6.217 2.437 ( -1.632 0.597 0.090) 1.740 2.500 ( -1.965 -0.188 0.035) 1.975 2.663 ( -2.033 0.345 -1.445) 2.518 2.809 ( -6.295 -26.074 9.760) 28.544 2.822 ( -0.278 -4.006 -0.516) 4.049 2.935 ( 2.770 19.333 -2.032) 19.636 3.320 ( 1.789 9.439 -5.476) 11.058 3.379 ( 3.700 -16.437 -5.566) 17.743 3.733 ( 1.098 -16.963 -5.628) 17.906 3.986 ( -5.312 19.268 7.350) 21.296 4.034 ( 2.442 6.385 -4.634) 8.258 4.243 ( 3.723 -0.836 -9.194) 9.955 4.345 ( -4.988 -11.373 3.998) 13.046 4.386 ( 0.638 5.483 -5.694) 7.930 4.479 ( 3.218 -1.885 -1.736) 4.114 4.602 ( -0.180 -1.059 -1.632) 1.954 4.705 ( 4.245 3.663 -5.059) 7.551 4.770 ( 2.460 -0.850 -3.179) 4.109 4.854 ( -0.519 -1.981 -0.145) 2.053 4.917 ( 4.184 1.869 -2.634) 5.286 5.023 ( 0.847 -2.733 -0.384) 2.887 5.221 ( 1.686 6.199 0.319) 6.432 5.297 ( 0.724 0.598 -0.133) 0.949 5.451 ( 2.934 -3.575 -1.529) 4.871 5.581 ( 0.104 -0.980 -2.278) 2.482 5.596 ( -0.078 -4.357 1.147) 4.506 5.781 ( 4.221 -3.121 0.707) 5.297 5.939 ( -1.972 3.533 -0.329) 4.060 5.973 ( -1.477 -0.129 -1.544) 2.140 6.108 ( -1.568 6.203 -0.496) 6.417 6.208 ( -0.222 0.501 -0.155) 0.570 6.271 ( -2.814 0.741 0.132) 2.913 6.319 ( 0.958 -1.528 -0.189) 1.814 6.396 ( -0.962 3.627 -0.533) 3.790 6.449 ( 0.457 1.998 1.518) 2.550 6.470 ( 0.200 -0.715 -1.034) 1.273 6.496 ( 2.594 0.717 -1.107) 2.910 6.503 ( -0.655 0.401 -1.664) 1.833 6.534 ( 1.769 -0.873 -2.037) 2.836 6.546 ( -0.120 -3.515 -1.064) 3.674 6.563 ( 2.995 -0.916 -3.415) 4.634 6.604 ( -0.035 -2.205 -3.425) 4.074 6.617 ( -0.884 -2.263 -1.852) 3.055 6.656 ( 1.498 1.434 -3.065) 3.700 6.675 ( 1.018 0.714 -0.012) 1.243 6.702 ( 0.815 1.054 -1.383) 1.920 6.741 ( -1.042 3.683 -0.850) 3.921 6.780 ( -1.672 0.010 2.649) 3.133 6.853 ( -4.680 1.543 0.759) 4.986 6.898 ( -4.949 -1.342 1.577) 5.364 6.908 ( -1.608 -5.582 0.147) 5.811 6.965 ( -4.003 0.749 3.898) 5.637 6.998 ( -5.516 0.376 5.177) 7.575 7.049 ( -5.911 0.913 2.403) 6.446 7.098 ( -4.975 0.055 3.401) 6.027 7.100 ( -4.725 0.345 6.041) 7.677 7.124 ( -4.748 1.298 3.251) 5.899 7.211 ( -3.852 3.034 0.643) 4.946 7.279 ( -4.015 1.576 2.126) 4.809 7.312 ( -3.285 -1.502 -2.763) 4.548 7.344 ( 8.079 -2.311 -0.127) 8.404 7.359 ( -6.652 -0.042 -1.101) 6.743 7.416 ( -3.245 -0.806 1.564) 3.691 7.520 ( 1.628 2.107 -3.593) 4.472 7.563 ( -1.183 -0.845 -2.533) 2.920 7.569 ( 3.974 1.260 -4.361) 6.033 7.627 ( -0.922 -0.622 0.330) 1.160 7.737 ( 3.354 -1.402 -3.593) 5.111 7.790 ( 0.375 -0.373 -3.050) 3.095 7.855 ( -3.638 -0.966 -0.467) 3.793 7.893 ( 0.965 -0.207 -5.907) 5.989 7.993 ( 0.241 0.656 -1.959) 2.080 8.127 ( 4.636 -1.969 7.454) 8.996 8.177 ( 1.634 5.690 -2.282) 6.345 8.308 ( -1.208 3.950 4.377) 6.018 8.347 ( -0.808 -5.606 6.005) 8.255 8.497 ( -6.337 -4.120 7.146) 10.402 8.551 ( 1.211 -7.491 -12.502) 14.625 8.709 ( -16.787 1.821 12.726) 21.144 8.846 ( 0.245 8.028 8.966) 12.037 9.065 ( 3.087 -7.638 6.244) 10.337 9.350 ( 3.659 13.035 -4.191) 14.173 9.355 ( 1.159 2.278 -0.191) 2.563 9.630 ( 8.066 -1.754 -4.933) 9.616 9.681 ( 1.413 6.018 -8.972) 10.895 10.195 ( 5.815 -11.703 -15.138) 19.998 ======================= Grid point 39 (23/68) ======================= q-point: (-0.50 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( -9.397 11.725 11.580) 18.970 1.887 ( -7.350 0.684 11.257) 13.461 1.987 ( -1.639 2.591 0.365) 3.087 2.059 ( -3.025 -1.452 0.609) 3.410 2.102 ( -7.949 7.406 11.706) 15.971 2.245 ( -1.176 1.958 -1.611) 2.795 2.395 ( -1.167 0.713 -1.426) 1.975 2.415 ( -0.602 -0.446 -1.780) 1.931 2.475 ( -1.206 -2.577 -5.705) 6.375 2.601 ( -1.852 0.088 -4.770) 5.118 2.759 ( -2.985 -14.596 1.852) 15.012 2.780 ( -3.042 -16.367 4.418) 17.224 2.943 ( -0.159 19.320 -3.191) 19.582 3.321 ( 2.235 11.318 -5.062) 12.598 3.394 ( 1.756 -19.517 -6.179) 20.547 3.723 ( 1.874 -15.832 -5.555) 16.883 3.922 ( -3.642 17.982 4.386) 18.864 4.085 ( 3.340 7.115 -1.384) 7.981 4.213 ( 0.330 -3.065 -7.583) 8.185 4.283 ( -1.110 -5.456 -3.417) 6.532 4.407 ( 2.387 3.513 -0.314) 4.259 4.516 ( 1.147 -3.486 -2.426) 4.399 4.625 ( 3.544 1.432 -0.156) 3.825 4.734 ( 0.881 4.652 -5.154) 6.999 4.808 ( 3.481 -1.757 3.174) 5.028 4.867 ( 1.813 -5.560 -3.783) 6.966 4.965 ( 1.592 1.728 0.709) 2.454 5.049 ( 1.901 -0.015 -2.429) 3.085 5.214 ( -1.646 5.399 0.695) 5.687 5.279 ( -1.762 0.606 -1.946) 2.694 5.485 ( 0.417 -5.787 -1.260) 5.938 5.535 ( -2.217 0.822 -2.433) 3.393 5.593 ( 0.203 -5.088 -3.068) 5.945 5.840 ( -2.461 1.543 1.242) 3.159 5.882 ( -0.067 -0.275 2.765) 2.780 5.980 ( 2.858 -0.404 -2.891) 4.085 6.090 ( 1.166 8.023 -2.020) 8.355 6.155 ( -1.549 -0.488 -2.421) 2.915 6.252 ( -1.171 0.491 1.528) 1.987 6.321 ( 0.851 -1.475 -2.657) 3.156 6.393 ( -1.352 3.306 0.869) 3.676 6.461 ( -0.100 0.941 -0.902) 1.307 6.486 ( 0.243 -0.276 0.230) 0.434 6.492 ( 0.704 0.734 -0.187) 1.034 6.501 ( -1.367 -3.656 -0.686) 3.963 6.550 ( -0.954 0.029 0.170) 0.969 6.567 ( -0.698 -1.858 3.748) 4.241 6.586 ( 2.125 -1.713 -5.737) 6.353 6.601 ( 3.875 -1.791 -5.478) 6.945 6.619 ( 1.836 -1.360 -1.515) 2.742 6.633 ( 1.781 -0.448 -6.122) 6.392 6.648 ( -1.388 0.490 -3.383) 3.690 6.685 ( -1.340 2.512 -1.788) 3.362 6.714 ( -0.351 1.796 -2.368) 2.993 6.742 ( -0.544 -2.185 -0.540) 2.316 6.787 ( -2.426 3.153 -1.235) 4.165 6.821 ( -1.781 -2.631 -1.306) 3.435 6.882 ( -2.040 -3.249 -0.755) 3.910 6.891 ( -6.296 3.226 1.427) 7.217 6.921 ( -3.054 1.726 1.341) 3.756 6.979 ( -2.899 -2.867 -0.703) 4.137 6.996 ( -6.610 1.757 3.466) 7.667 7.053 ( -3.128 -1.591 1.274) 3.734 7.089 ( -0.108 0.551 3.735) 3.777 7.144 ( -2.279 3.433 -0.224) 4.127 7.197 ( -3.320 0.639 0.173) 3.385 7.285 ( 2.189 0.818 1.111) 2.588 7.292 ( 0.630 1.192 0.290) 1.379 7.345 ( -0.614 -0.366 -0.497) 0.871 7.456 ( -1.543 1.631 -5.179) 5.645 7.527 ( -0.639 2.368 -2.473) 3.483 7.564 ( -0.112 -1.481 -0.929) 1.752 7.614 ( 2.658 -1.019 -9.668) 10.078 7.666 ( 13.298 -2.330 0.956) 13.535 7.725 ( 0.098 -0.079 -2.969) 2.971 7.760 ( -3.559 -0.247 -0.856) 3.669 7.843 ( -2.363 0.643 -4.014) 4.702 7.927 ( 4.321 -1.949 1.639) 5.015 7.974 ( 2.230 0.087 1.212) 2.540 8.133 ( -1.677 4.353 -5.780) 7.427 8.230 ( -1.009 1.625 9.124) 9.322 8.304 ( -2.445 5.773 6.067) 8.725 8.339 ( -3.033 -5.540 3.806) 7.374 8.384 ( -5.681 -6.529 -0.158) 8.656 8.494 ( -8.832 -3.226 8.751) 12.845 8.564 ( 2.549 -7.848 3.894) 9.124 8.997 ( 2.057 6.249 13.175) 14.726 9.217 ( 4.651 8.669 5.613) 11.327 9.312 ( 0.450 13.998 -6.810) 15.573 9.471 ( 6.744 -5.893 9.976) 13.406 9.638 ( -0.697 -9.923 -8.660) 13.189 9.810 ( 10.993 6.152 -0.162) 12.599 10.256 ( 9.394 -7.336 -11.115) 16.298 ======================= Grid point 40 (24/68) ======================= q-point: (-0.38 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( -17.330 12.759 13.495) 25.401 1.742 ( -15.927 8.451 8.736) 20.035 1.814 ( -14.429 -5.611 -0.784) 15.501 1.935 ( -13.942 -4.914 -0.102) 14.783 2.014 ( -2.287 4.624 2.111) 5.574 2.211 ( 1.745 -3.820 0.373) 4.216 2.300 ( -13.530 9.342 3.439) 16.798 2.347 ( -2.547 -0.261 -3.897) 4.663 2.409 ( 1.756 0.247 -3.395) 3.830 2.538 ( -0.109 1.036 -6.142) 6.229 2.647 ( -3.551 -0.523 -9.733) 10.374 2.812 ( -2.910 -23.393 10.447) 25.784 2.898 ( -2.354 13.851 -0.752) 14.070 3.337 ( 2.934 11.823 -4.752) 13.076 3.367 ( 0.275 -20.955 -5.924) 21.779 3.730 ( 2.897 -15.459 -5.480) 16.655 3.928 ( 0.850 15.992 5.242) 16.851 4.124 ( 2.843 10.457 -5.478) 12.143 4.193 ( 1.982 -4.774 -2.838) 5.897 4.250 ( 1.578 -0.649 -6.815) 7.026 4.435 ( -0.021 0.792 0.175) 0.812 4.507 ( -0.245 -4.083 -1.477) 4.349 4.680 ( 0.132 1.239 -1.556) 1.993 4.713 ( 1.436 2.964 -1.670) 3.693 4.826 ( -3.289 -2.848 -4.058) 5.949 4.909 ( 3.507 0.997 3.037) 4.745 5.007 ( 2.604 -2.109 1.373) 3.621 5.027 ( -2.218 -1.122 -1.444) 2.875 5.171 ( -1.753 6.958 -1.637) 7.360 5.288 ( 1.884 0.977 3.752) 4.311 5.391 ( -6.056 -2.651 -1.133) 6.707 5.507 ( -2.864 -10.742 -3.452) 11.641 5.583 ( 1.374 2.350 1.662) 3.190 5.812 ( 2.753 6.699 -5.190) 8.910 5.893 ( -1.935 -1.378 4.322) 4.932 6.003 ( 2.110 3.682 -4.141) 5.929 6.130 ( 1.976 1.459 -3.750) 4.483 6.157 ( 3.997 0.874 -2.197) 4.644 6.238 ( -1.030 -1.112 0.967) 1.798 6.306 ( -0.573 -2.200 -2.730) 3.552 6.358 ( -2.352 0.790 0.687) 2.574 6.399 ( -3.267 -0.428 -0.809) 3.393 6.440 ( -3.700 -1.605 -0.558) 4.071 6.471 ( -4.075 -0.247 1.503) 4.351 6.480 ( -1.305 1.072 -0.671) 1.817 6.506 ( 0.635 0.137 -4.017) 4.070 6.527 ( -4.657 -0.012 -4.405) 6.411 6.555 ( -0.730 1.411 -0.088) 1.591 6.597 ( 1.047 -0.821 -1.977) 2.383 6.632 ( 1.226 1.597 -7.466) 7.733 6.652 ( 1.919 0.382 -2.133) 2.894 6.689 ( 7.358 0.203 -6.955) 10.127 6.717 ( 0.338 0.128 -0.451) 0.577 6.726 ( 3.842 -1.231 -2.036) 4.519 6.745 ( 2.210 0.496 -1.685) 2.823 6.779 ( -0.331 -3.194 -0.218) 3.219 6.790 ( 1.551 2.268 -2.998) 4.067 6.812 ( -5.086 -0.969 0.027) 5.177 6.815 ( -0.127 1.072 -0.371) 1.141 6.887 ( 2.480 -2.365 -2.263) 4.107 6.913 ( -0.619 -3.242 -2.429) 4.098 6.959 ( -1.138 0.936 2.475) 2.881 7.036 ( 0.590 -1.549 0.805) 1.843 7.086 ( -0.240 0.633 -3.623) 3.685 7.139 ( 0.386 1.995 1.648) 2.616 7.171 ( -0.814 3.601 3.619) 5.170 7.303 ( -1.566 3.589 -0.348) 3.931 7.358 ( 2.721 0.115 -3.590) 4.506 7.395 ( 0.210 -2.000 -1.847) 2.731 7.442 ( 5.515 -0.766 -1.218) 5.700 7.481 ( -2.074 -0.666 -2.311) 3.176 7.525 ( 3.784 1.306 -0.519) 4.037 7.599 ( 0.393 0.185 -7.680) 7.693 7.625 ( -5.981 0.330 0.558) 6.016 7.723 ( -3.963 -1.493 -3.146) 5.276 7.747 ( 3.018 -1.940 -3.242) 4.835 7.861 ( 1.077 -3.161 1.149) 3.531 8.026 ( 9.814 5.494 4.980) 12.300 8.065 ( -0.585 3.043 -2.676) 4.094 8.188 ( 4.733 3.274 2.810) 6.404 8.231 ( 2.787 -10.191 -4.498) 11.482 8.271 ( -4.954 3.973 11.257) 12.924 8.329 ( -2.576 2.087 5.078) 6.064 8.363 ( 5.382 -2.065 1.753) 6.025 8.466 ( -1.525 -2.875 6.560) 7.322 8.642 ( 0.979 -11.676 8.046) 14.214 9.040 ( -2.106 9.149 -1.026) 9.444 9.203 ( -1.664 13.179 -2.708) 13.557 9.430 ( 4.064 10.558 12.440) 16.815 9.518 ( -3.840 -10.807 -10.051) 15.250 9.705 ( 6.970 -9.806 13.655) 18.199 10.035 ( 11.209 3.436 2.600) 12.009 10.377 ( 9.097 -2.844 -7.281) 11.994 ======================= Grid point 41 (25/68) ======================= q-point: (-0.25 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( -17.108 16.951 18.367) 30.288 1.331 ( -25.931 9.967 -1.900) 27.846 1.516 ( -17.566 -9.895 -0.737) 20.174 1.683 ( -10.167 -22.866 6.158) 25.771 1.947 ( -15.116 25.214 15.809) 33.379 2.108 ( -3.750 15.742 4.692) 16.849 2.245 ( -1.378 -1.270 -5.268) 5.592 2.310 ( 2.767 -3.352 0.807) 4.421 2.404 ( 0.210 -3.099 -5.171) 6.032 2.532 ( 1.503 1.067 -5.529) 5.828 2.543 ( 2.383 0.166 -5.008) 5.548 2.788 ( -5.427 -16.599 7.629) 19.057 2.848 ( -4.117 2.784 3.639) 6.160 3.336 ( 0.890 -22.223 -5.452) 22.899 3.367 ( 3.429 13.168 -4.626) 14.372 3.758 ( 3.966 -16.030 -5.901) 17.536 4.014 ( 3.069 14.239 6.184) 15.824 4.128 ( 3.357 10.329 -9.397) 14.362 4.237 ( 4.213 1.002 -6.792) 8.055 4.252 ( 2.698 0.028 -2.147) 3.448 4.424 ( -0.110 0.557 0.274) 0.630 4.500 ( 0.222 -5.568 0.167) 5.575 4.622 ( -2.805 0.220 -4.354) 5.184 4.681 ( -3.587 0.698 -4.355) 5.685 4.781 ( 0.442 1.275 3.198) 3.471 4.970 ( 0.260 0.766 -0.145) 0.822 4.994 ( -0.460 -1.349 4.613) 4.828 5.067 ( 1.973 -3.760 0.660) 4.297 5.148 ( -0.379 6.155 -0.083) 6.167 5.289 ( -2.772 -0.043 0.554) 2.827 5.340 ( -0.638 1.361 4.024) 4.295 5.417 ( -3.395 -10.910 -0.934) 11.464 5.637 ( 3.339 6.693 -1.552) 7.639 5.845 ( 1.478 2.378 -2.535) 3.776 5.890 ( 0.872 -2.927 1.181) 3.274 6.005 ( -0.282 8.210 -3.384) 8.885 6.115 ( 2.338 4.215 -5.874) 7.598 6.216 ( 2.477 -0.860 -0.335) 2.644 6.242 ( 1.367 -2.033 -0.838) 2.589 6.281 ( 0.436 -4.315 -2.825) 5.176 6.316 ( -1.561 -0.313 0.007) 1.592 6.343 ( -1.658 0.061 -3.718) 4.071 6.395 ( -0.239 -0.814 0.435) 0.953 6.424 ( -1.189 0.491 -1.980) 2.361 6.441 ( -0.765 0.893 2.681) 2.927 6.461 ( -0.035 0.168 0.732) 0.752 6.502 ( 1.452 -0.993 -4.129) 4.488 6.536 ( -1.113 1.851 0.250) 2.174 6.594 ( 0.863 -0.537 -2.260) 2.478 6.608 ( 1.465 1.642 -4.828) 5.306 6.660 ( 0.368 -1.065 -2.265) 2.530 6.695 ( -0.951 -0.992 -0.337) 1.415 6.715 ( -2.839 1.603 1.750) 3.700 6.730 ( -0.612 3.442 -0.892) 3.608 6.760 ( 1.455 -1.231 -3.514) 3.997 6.785 ( 1.359 1.406 -0.343) 1.985 6.796 ( 2.367 -2.675 -2.670) 4.460 6.836 ( 1.249 -2.684 1.257) 3.216 6.865 ( 5.466 -2.149 -6.838) 9.014 6.902 ( 0.597 -0.377 -2.337) 2.442 6.932 ( 1.439 -1.613 -0.711) 2.275 6.960 ( 1.274 -1.281 -4.080) 4.462 7.061 ( 0.665 1.135 -0.637) 1.461 7.081 ( 1.375 1.881 0.842) 2.477 7.146 ( -2.879 1.752 2.469) 4.178 7.196 ( 3.726 -0.871 -2.813) 4.750 7.223 ( -4.952 8.043 4.870) 10.626 7.337 ( -2.142 0.066 0.489) 2.198 7.397 ( 0.547 0.829 -7.877) 7.940 7.404 ( -0.896 -2.901 1.538) 3.403 7.494 ( 3.378 -3.590 -2.728) 5.634 7.548 ( 0.812 -0.726 -4.942) 5.061 7.560 ( 0.792 -3.449 -2.960) 4.614 7.639 ( -0.870 0.639 -3.128) 3.309 7.762 ( 4.263 -3.082 -1.764) 5.548 7.822 ( 13.166 0.552 3.497) 13.633 7.928 ( -0.100 -0.250 -1.004) 1.039 8.025 ( 2.556 -6.348 -3.366) 7.626 8.126 ( -3.137 7.823 5.380) 9.999 8.141 ( -2.866 2.376 3.354) 5.011 8.247 ( -3.692 0.190 4.958) 6.185 8.310 ( 0.550 4.302 -2.955) 5.248 8.407 ( 7.284 4.243 -3.294) 9.050 8.477 ( 1.702 -7.155 1.448) 7.496 8.534 ( 2.237 -3.663 13.596) 14.257 8.793 ( 10.478 -9.017 6.445) 15.252 8.929 ( -4.103 15.458 -10.147) 18.941 9.162 ( -3.015 0.694 1.405) 3.398 9.355 ( -5.300 -8.010 -7.206) 12.007 9.562 ( 0.298 15.103 10.101) 18.172 9.902 ( 3.571 -12.852 10.596) 17.035 10.281 ( 11.686 3.789 3.628) 12.809 10.488 ( 6.852 -1.193 -5.698) 8.991 ======================= Grid point 42 (26/68) ======================= q-point: (-0.12 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( -21.957 13.989 4.749) 26.464 1.053 ( -11.376 22.590 20.986) 32.865 1.242 ( -9.616 -19.941 4.787) 22.650 1.598 ( -6.517 -17.190 13.325) 22.705 1.751 ( -17.245 31.108 26.154) 44.149 2.145 ( 1.431 16.505 4.398) 17.141 2.188 ( 0.312 0.094 -3.369) 3.385 2.311 ( 0.432 -1.290 -3.557) 3.809 2.427 ( 2.828 -5.769 0.825) 6.477 2.556 ( 3.685 0.638 -1.055) 3.886 2.613 ( 4.482 -1.857 -0.690) 4.900 2.718 ( -9.405 -38.781 14.653) 42.510 2.812 ( -0.229 20.173 -0.605) 20.183 3.324 ( 1.675 -22.555 -5.585) 23.297 3.396 ( 2.879 14.444 -5.187) 15.615 3.791 ( 3.776 -16.881 -6.769) 18.576 4.086 ( 1.082 12.177 -1.770) 12.353 4.132 ( 3.219 11.904 -5.380) 13.454 4.238 ( 3.424 3.002 -10.492) 11.438 4.329 ( 3.832 2.553 1.904) 4.982 4.455 ( 2.881 -0.287 -0.032) 2.896 4.505 ( -0.145 -2.143 -1.245) 2.482 4.568 ( 0.291 -3.963 1.499) 4.247 4.598 ( -2.789 1.937 -1.986) 3.934 4.799 ( -1.407 -2.588 2.602) 3.930 4.962 ( -0.818 0.625 0.584) 1.184 5.024 ( -0.270 1.585 3.421) 3.780 5.087 ( -0.438 -2.156 1.907) 2.911 5.137 ( -0.345 5.602 -1.232) 5.747 5.296 ( 1.086 -1.693 3.655) 4.172 5.334 ( -1.064 -2.842 2.015) 3.643 5.375 ( -1.549 -7.085 1.022) 7.324 5.678 ( 2.711 8.631 -3.798) 9.812 5.827 ( -2.339 -0.610 1.027) 2.627 5.925 ( 2.114 -5.244 -2.176) 6.058 5.951 ( 0.382 8.746 -6.932) 11.167 6.174 ( 6.084 7.530 -7.108) 12.010 6.243 ( 1.754 -3.815 -3.967) 5.777 6.273 ( 2.172 -0.516 1.562) 2.724 6.296 ( 1.729 -0.931 -0.504) 2.028 6.317 ( 0.883 -0.566 1.111) 1.528 6.343 ( 4.953 -1.809 2.392) 5.791 6.405 ( 1.682 -0.359 0.631) 1.832 6.427 ( -1.122 1.995 0.287) 2.307 6.472 ( 2.605 -0.592 3.474) 4.382 6.487 ( 0.968 0.012 0.836) 1.279 6.509 ( 1.020 -1.267 -0.408) 1.677 6.557 ( 2.731 -0.077 1.655) 3.194 6.614 ( 0.734 1.373 1.044) 1.874 6.630 ( 1.321 0.566 -0.437) 1.502 6.640 ( -1.323 3.054 -1.229) 3.548 6.685 ( 1.161 -0.743 -0.451) 1.450 6.695 ( -0.556 -0.325 -1.127) 1.298 6.702 ( -1.729 0.917 0.528) 2.027 6.729 ( -2.526 -1.189 -1.359) 3.105 6.758 ( -0.038 -1.123 -3.836) 3.997 6.799 ( -2.729 0.694 -0.550) 2.869 6.849 ( -0.457 3.448 1.238) 3.692 6.879 ( 1.015 -1.657 -0.777) 2.093 6.898 ( 3.764 -5.139 -6.363) 9.004 6.935 ( -0.191 -1.448 -0.021) 1.460 6.965 ( 1.331 0.703 -6.396) 6.571 6.994 ( -4.232 2.254 -2.036) 5.209 7.136 ( 1.240 2.418 4.640) 5.377 7.137 ( 0.773 -3.948 -1.206) 4.200 7.196 ( -2.111 7.243 5.498) 9.335 7.246 ( 2.899 2.135 -2.651) 4.471 7.322 ( -0.192 -2.631 5.848) 6.416 7.386 ( 2.588 2.388 -2.597) 4.376 7.428 ( 2.380 1.125 -1.714) 3.141 7.504 ( 1.077 -0.808 -3.670) 3.909 7.545 ( 2.037 -2.059 -4.920) 5.709 7.605 ( 3.955 -4.461 -4.012) 7.186 7.677 ( 7.214 -2.926 -3.021) 8.350 7.790 ( -0.312 -0.134 -0.038) 0.342 7.886 ( 0.275 -7.776 -1.947) 8.021 7.940 ( -4.605 -2.967 -0.960) 5.561 8.034 ( -3.918 5.395 3.278) 7.430 8.142 ( -3.443 0.513 2.644) 4.371 8.173 ( 8.082 4.140 1.595) 9.220 8.251 ( 2.670 1.104 0.742) 2.983 8.327 ( 3.596 2.602 -7.063) 8.342 8.412 ( 2.673 -3.521 -6.740) 8.060 8.450 ( -4.403 -16.504 1.326) 17.133 8.729 ( 0.983 17.242 4.148) 17.761 8.775 ( 0.812 16.644 -3.853) 17.103 9.015 ( 5.128 -5.037 3.402) 7.953 9.074 ( -2.716 -10.209 -7.149) 12.756 9.293 ( -0.081 -4.058 8.503) 9.422 9.571 ( -4.211 17.320 3.087) 18.090 9.963 ( -2.452 -15.463 2.256) 15.818 10.463 ( 2.584 7.125 -1.566) 7.739 10.589 ( 7.499 -4.117 -2.997) 9.065 ======================= Grid point 51 (27/68) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 6.676 0.000 24.502) 25.395 1.288 ( -6.258 0.000 30.442) 31.078 1.888 ( -2.304 0.000 11.591) 11.817 2.002 ( -1.883 0.000 11.705) 11.856 2.181 ( -11.950 0.000 46.505) 48.016 2.247 ( 6.600 0.000 3.046) 7.269 2.319 ( 0.578 0.000 6.749) 6.774 2.389 ( -0.656 0.000 11.268) 11.287 2.478 ( 3.624 0.000 3.335) 4.926 2.508 ( 7.311 0.000 -0.258) 7.316 2.739 ( 1.291 0.000 3.181) 3.433 2.757 ( 0.820 0.000 3.406) 3.504 3.052 ( 2.572 0.000 -10.986) 11.283 3.518 ( 2.398 0.000 -11.299) 11.551 3.523 ( 3.272 0.000 -11.880) 12.323 3.800 ( 1.654 0.000 -2.554) 3.042 3.830 ( -2.968 0.000 6.267) 6.934 3.871 ( 3.628 0.000 -7.066) 7.943 3.910 ( -1.036 0.000 3.116) 3.283 4.399 ( 2.142 0.000 2.791) 3.518 4.428 ( 5.678 0.000 -5.829) 8.137 4.507 ( 5.264 0.000 -1.444) 5.459 4.526 ( -2.423 0.000 -0.395) 2.455 4.741 ( -8.945 0.000 -4.256) 9.906 4.825 ( -0.689 0.000 7.117) 7.150 4.914 ( -3.125 0.000 3.006) 4.336 5.036 ( -1.695 0.000 -0.046) 1.695 5.117 ( -2.705 0.000 6.728) 7.251 5.124 ( -2.680 0.000 2.436) 3.622 5.377 ( 0.784 0.000 1.154) 1.395 5.422 ( -0.137 0.000 -4.053) 4.055 5.530 ( 3.260 0.000 -4.724) 5.739 5.567 ( 5.033 0.000 -6.023) 7.849 5.691 ( 2.369 0.000 3.477) 4.207 5.760 ( -0.097 0.000 -7.427) 7.428 5.825 ( -0.583 0.000 0.201) 0.616 6.132 ( 1.946 0.000 1.066) 2.219 6.185 ( -0.434 0.000 -4.176) 4.199 6.318 ( -4.215 0.000 -2.741) 5.028 6.358 ( 3.196 0.000 -3.632) 4.838 6.374 ( -0.370 0.000 -0.184) 0.414 6.437 ( 4.244 0.000 -0.228) 4.250 6.475 ( -1.587 0.000 -1.967) 2.528 6.499 ( -1.129 0.000 0.179) 1.143 6.509 ( 0.727 0.000 1.726) 1.873 6.541 ( -2.187 0.000 -1.422) 2.609 6.556 ( 5.533 0.000 -2.428) 6.042 6.580 ( -2.163 0.000 1.372) 2.561 6.595 ( -1.791 0.000 -1.904) 2.614 6.599 ( -0.334 0.000 0.574) 0.664 6.628 ( 1.682 0.000 -2.239) 2.800 6.660 ( 7.183 0.000 1.077) 7.264 6.675 ( 3.157 0.000 -0.393) 3.181 6.702 ( -1.750 0.000 1.623) 2.387 6.710 ( 1.766 0.000 2.269) 2.876 6.735 ( -3.299 0.000 5.880) 6.742 6.815 ( 6.944 0.000 0.884) 7.000 6.885 ( 1.975 0.000 4.617) 5.022 6.908 ( 4.194 0.000 0.619) 4.240 6.949 ( 1.791 0.000 5.542) 5.825 7.001 ( 5.834 0.000 -5.910) 8.305 7.003 ( 6.894 0.000 -3.682) 7.816 7.093 ( 2.342 0.000 3.195) 3.961 7.093 ( 2.921 0.000 0.560) 2.974 7.181 ( 2.362 0.000 4.231) 4.846 7.183 ( 1.681 0.000 0.664) 1.808 7.254 ( 1.834 0.000 3.511) 3.961 7.307 ( 2.501 0.000 -7.568) 7.970 7.464 ( -2.365 0.000 2.848) 3.702 7.464 ( 9.011 0.000 -2.461) 9.341 7.475 ( -3.528 0.000 3.286) 4.822 7.478 ( 8.598 0.000 -0.860) 8.641 7.669 ( -5.855 0.000 0.622) 5.888 7.697 ( -3.917 0.000 0.346) 3.933 7.873 ( -2.730 0.000 -0.502) 2.776 7.892 ( -1.004 0.000 -2.769) 2.946 7.908 ( -2.389 0.000 -3.430) 4.180 8.000 ( -2.829 0.000 -3.564) 4.551 8.085 ( -4.629 0.000 -0.462) 4.652 8.100 ( -4.454 0.000 -4.828) 6.569 8.129 ( 5.041 0.000 -5.512) 7.470 8.179 ( 15.378 0.000 -4.660) 16.068 8.286 ( 2.275 0.000 -7.456) 7.795 8.488 ( -4.721 0.000 -2.961) 5.573 8.746 ( -0.898 0.000 -2.502) 2.658 8.755 ( -4.287 0.000 5.329) 6.840 8.788 ( -3.992 0.000 4.034) 5.675 9.039 ( 9.060 0.000 -6.522) 11.163 9.230 ( -1.788 0.000 0.768) 1.946 9.787 ( -2.927 0.000 9.730) 10.161 9.884 ( -13.238 0.000 -13.923) 19.212 9.997 ( -10.792 0.000 -7.728) 13.273 10.601 ( -2.566 0.000 -2.744) 3.757 ======================= Grid point 52 (28/68) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 14.819 0.000 16.469) 22.155 1.440 ( -0.178 0.000 27.965) 27.966 1.893 ( -3.426 0.000 8.440) 9.109 2.030 ( -3.113 0.000 10.383) 10.840 2.285 ( -5.736 0.000 27.456) 28.048 2.366 ( -0.868 0.000 7.353) 7.404 2.388 ( 0.258 0.000 17.722) 17.724 2.469 ( 1.406 0.000 9.934) 10.033 2.560 ( 1.367 0.000 2.618) 2.953 2.634 ( 4.905 0.000 -1.745) 5.206 2.735 ( -2.904 0.000 1.787) 3.410 2.738 ( -3.890 0.000 1.904) 4.332 3.025 ( 2.891 0.000 -11.557) 11.913 3.499 ( 3.633 0.000 -10.401) 11.017 3.518 ( 4.540 0.000 -11.022) 11.921 3.808 ( -6.093 0.000 12.299) 13.726 3.818 ( -0.271 0.000 3.157) 3.169 3.894 ( 6.254 0.000 -15.202) 16.438 3.913 ( 1.263 0.000 -2.918) 3.180 4.433 ( -0.490 0.000 0.028) 0.491 4.455 ( -2.966 0.000 0.142) 2.969 4.495 ( 4.796 0.000 -5.350) 7.185 4.516 ( -7.707 0.000 -3.458) 8.448 4.636 ( 7.538 0.000 -4.816) 8.945 4.808 ( -4.921 0.000 4.839) 6.902 4.824 ( -8.330 0.000 3.060) 8.874 4.978 ( -3.364 0.000 -1.092) 3.537 5.083 ( -2.766 0.000 1.231) 3.028 5.115 ( -2.686 0.000 8.318) 8.741 5.382 ( -1.129 0.000 -0.324) 1.174 5.399 ( 0.843 0.000 -3.048) 3.162 5.540 ( 0.923 0.000 -5.016) 5.100 5.616 ( 4.312 0.000 -3.184) 5.360 5.746 ( 1.994 0.000 -3.060) 3.652 5.777 ( 3.356 0.000 3.374) 4.759 5.857 ( 2.854 0.000 2.664) 3.904 6.149 ( -0.425 0.000 -2.121) 2.164 6.164 ( 0.637 0.000 1.343) 1.486 6.258 ( 1.105 0.000 -3.141) 3.329 6.359 ( -0.448 0.000 -0.302) 0.540 6.375 ( 2.939 0.000 -6.438) 7.077 6.404 ( -1.376 0.000 -0.913) 1.652 6.444 ( -3.063 0.000 0.058) 3.063 6.477 ( 0.130 0.000 -4.549) 4.551 6.511 ( 0.460 0.000 -0.594) 0.752 6.527 ( -1.097 0.000 0.151) 1.107 6.557 ( -2.291 0.000 -0.093) 2.293 6.569 ( -0.113 0.000 -4.173) 4.175 6.583 ( -0.128 0.000 0.039) 0.134 6.607 ( -0.066 0.000 -2.140) 2.141 6.629 ( -1.861 0.000 -2.195) 2.878 6.629 ( -0.021 0.000 1.358) 1.359 6.697 ( -0.154 0.000 1.612) 1.619 6.702 ( -1.817 0.000 5.415) 5.712 6.782 ( 2.536 0.000 1.906) 3.172 6.929 ( -1.038 0.000 5.126) 5.230 6.947 ( 6.260 0.000 0.081) 6.260 6.965 ( 13.940 0.000 0.303) 13.943 7.049 ( 4.346 0.000 0.698) 4.402 7.053 ( 8.801 0.000 1.090) 8.868 7.080 ( 3.510 0.000 -2.426) 4.267 7.112 ( 3.600 0.000 -0.234) 3.608 7.165 ( 4.458 0.000 -1.275) 4.637 7.167 ( 5.760 0.000 -3.811) 6.907 7.218 ( 1.550 0.000 0.973) 1.830 7.253 ( 1.487 0.000 2.057) 2.538 7.294 ( -0.697 0.000 2.521) 2.615 7.320 ( 2.048 0.000 -3.206) 3.804 7.366 ( -5.146 0.000 -1.969) 5.509 7.432 ( 1.981 0.000 -1.314) 2.377 7.532 ( -6.835 0.000 -0.296) 6.841 7.587 ( -1.526 0.000 -1.492) 2.135 7.704 ( 8.123 0.000 6.859) 10.631 7.708 ( 8.123 0.000 3.907) 9.014 7.785 ( -5.899 0.000 -1.901) 6.197 7.803 ( -6.785 0.000 -4.923) 8.382 7.865 ( 0.691 0.000 -4.655) 4.706 7.899 ( -4.240 0.000 -4.592) 6.250 7.926 ( -4.565 0.000 -4.890) 6.690 8.041 ( -1.196 0.000 1.685) 2.067 8.173 ( 0.714 0.000 -2.670) 2.764 8.242 ( -6.933 0.000 -4.253) 8.133 8.457 ( 10.038 0.000 -0.678) 10.061 8.473 ( 11.912 0.000 -2.696) 12.213 8.549 ( -1.432 0.000 -1.985) 2.448 8.750 ( 1.277 0.000 -0.027) 1.277 8.892 ( -3.004 0.000 17.191) 17.452 9.174 ( -1.289 0.000 5.040) 5.203 9.237 ( 10.442 0.000 -11.304) 15.389 9.478 ( -15.892 0.000 -16.471) 22.888 9.589 ( -12.115 0.000 -9.464) 15.373 9.794 ( -13.584 0.000 9.717) 16.701 10.432 ( -11.499 0.000 -1.584) 11.607 ======================= Grid point 53 (29/68) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 0.837 0.000 23.289) 23.304 1.836 ( 14.559 0.000 8.743) 16.983 1.920 ( 1.990 0.000 4.609) 5.020 2.054 ( 1.278 0.000 7.860) 7.963 2.319 ( -3.334 0.000 9.400) 9.974 2.363 ( -4.242 0.000 2.953) 5.168 2.491 ( -6.246 0.000 23.402) 24.221 2.558 ( -3.060 0.000 6.464) 7.152 2.558 ( 0.262 0.000 8.397) 8.401 2.594 ( -6.554 0.000 1.095) 6.645 2.676 ( -2.184 0.000 -2.637) 3.424 2.725 ( 2.105 0.000 -5.965) 6.326 3.006 ( 3.606 0.000 -11.383) 11.940 3.516 ( 5.552 0.000 -10.194) 11.608 3.544 ( 6.055 0.000 -11.141) 12.681 3.757 ( -7.384 0.000 10.434) 12.782 3.808 ( -6.844 0.000 11.682) 13.539 3.885 ( 3.228 0.000 -13.725) 14.099 3.919 ( 5.424 0.000 -14.020) 15.032 4.381 ( -3.079 0.000 -1.226) 3.314 4.408 ( 2.091 0.000 -3.373) 3.969 4.443 ( 0.109 0.000 -1.627) 1.630 4.541 ( 4.632 0.000 -5.938) 7.531 4.661 ( -9.136 0.000 1.883) 9.329 4.723 ( -4.416 0.000 1.120) 4.556 4.773 ( 9.116 0.000 -9.081) 12.867 4.910 ( -2.593 0.000 -0.066) 2.594 5.052 ( -1.032 0.000 0.934) 1.392 5.137 ( -2.156 0.000 10.807) 11.020 5.335 ( -1.841 0.000 -3.067) 3.577 5.394 ( 0.785 0.000 -2.796) 2.904 5.518 ( 0.939 0.000 -5.594) 5.672 5.698 ( 5.227 0.000 -0.289) 5.235 5.781 ( 1.749 0.000 0.739) 1.898 5.844 ( 1.176 0.000 1.833) 2.178 5.936 ( 2.481 0.000 3.484) 4.277 6.128 ( -1.772 0.000 -0.952) 2.012 6.189 ( 0.651 0.000 2.613) 2.693 6.270 ( 1.415 0.000 -4.062) 4.301 6.369 ( 0.190 0.000 0.010) 0.190 6.369 ( 0.709 0.000 0.199) 0.736 6.401 ( -1.131 0.000 -0.965) 1.487 6.404 ( 0.545 0.000 -5.700) 5.726 6.452 ( 1.443 0.000 -2.857) 3.201 6.478 ( -2.574 0.000 -1.341) 2.902 6.501 ( -1.388 0.000 -1.590) 2.110 6.528 ( 2.369 0.000 -3.261) 4.030 6.531 ( -0.449 0.000 -5.612) 5.630 6.567 ( 0.158 0.000 -2.181) 2.187 6.603 ( -0.348 0.000 0.994) 1.053 6.614 ( 1.746 0.000 3.317) 3.749 6.642 ( 0.536 0.000 0.735) 0.910 6.701 ( -0.286 0.000 -0.021) 0.287 6.736 ( 0.751 0.000 4.800) 4.858 6.814 ( 0.021 0.000 0.767) 0.767 6.936 ( -2.154 0.000 4.339) 4.844 7.014 ( -0.405 0.000 -1.167) 1.236 7.032 ( -3.643 0.000 -0.067) 3.644 7.083 ( -1.717 0.000 0.083) 1.719 7.089 ( -0.239 0.000 1.354) 1.375 7.146 ( -5.927 0.000 -2.483) 6.426 7.149 ( -4.687 0.000 -2.567) 5.344 7.188 ( 1.742 0.000 -0.707) 1.880 7.219 ( 3.818 0.000 -3.375) 5.096 7.230 ( 2.484 0.000 -0.845) 2.623 7.268 ( 3.376 0.000 -7.523) 8.246 7.310 ( -3.870 0.000 0.668) 3.927 7.318 ( 2.592 0.000 2.271) 3.446 7.368 ( 1.087 0.000 -1.332) 1.719 7.404 ( -1.699 0.000 -3.317) 3.727 7.476 ( -1.882 0.000 -2.763) 3.343 7.533 ( -6.733 0.000 -3.668) 7.667 7.583 ( 1.337 0.000 -3.230) 3.496 7.627 ( -7.611 0.000 0.747) 7.648 7.764 ( -3.714 0.000 -2.905) 4.716 7.780 ( -0.534 0.000 -3.418) 3.460 7.814 ( -2.723 0.000 -1.427) 3.074 7.853 ( 0.520 0.000 -9.798) 9.812 7.882 ( -0.762 0.000 -3.802) 3.878 8.123 ( 2.071 0.000 0.469) 2.124 8.162 ( 7.781 0.000 15.657) 17.483 8.317 ( 6.728 0.000 13.075) 14.705 8.483 ( 3.580 0.000 2.044) 4.123 8.641 ( 4.324 0.000 3.826) 5.773 8.746 ( 2.916 0.000 -3.605) 4.637 8.754 ( 1.670 0.000 -9.860) 10.000 8.913 ( -7.900 0.000 18.933) 20.515 9.103 ( -6.603 0.000 11.948) 13.651 9.180 ( 3.407 0.000 -11.534) 12.027 9.386 ( 5.989 0.000 -8.431) 10.342 9.423 ( 4.118 0.000 -7.862) 8.875 9.530 ( -16.668 0.000 6.690) 17.961 10.182 ( -9.504 0.000 -8.797) 12.950 ======================= Grid point 54 (30/68) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( -3.016 0.000 19.329) 19.562 1.969 ( -0.076 0.000 0.332) 0.340 2.012 ( 4.475 0.000 0.004) 4.475 2.265 ( -5.196 0.000 0.151) 5.198 2.286 ( 12.042 0.000 -2.169) 12.236 2.305 ( -5.061 0.000 10.622) 11.766 2.422 ( -7.488 0.000 6.504) 9.918 2.485 ( -10.952 0.000 13.241) 17.183 2.547 ( -3.152 0.000 1.991) 3.728 2.596 ( -2.539 0.000 7.945) 8.341 2.616 ( -1.840 0.000 -0.846) 2.026 2.684 ( -0.537 0.000 -10.040) 10.055 3.006 ( 4.301 0.000 -10.654) 11.490 3.561 ( 6.244 0.000 -10.690) 12.380 3.587 ( 6.404 0.000 -11.915) 13.527 3.687 ( -6.481 0.000 10.163) 12.054 3.721 ( -9.154 0.000 10.611) 14.013 3.841 ( 1.738 0.000 -11.509) 11.640 3.920 ( 5.361 0.000 -15.606) 16.501 4.381 ( 1.970 0.000 1.844) 2.698 4.383 ( -3.171 0.000 -4.249) 5.302 4.481 ( 5.680 0.000 -5.510) 7.914 4.557 ( -1.094 0.000 1.577) 1.919 4.604 ( 3.941 0.000 -4.537) 6.010 4.660 ( 0.535 0.000 -1.355) 1.457 4.844 ( 6.526 0.000 -16.489) 17.733 4.900 ( 1.140 0.000 1.972) 2.278 5.050 ( -0.258 0.000 1.478) 1.501 5.157 ( -3.906 0.000 9.764) 10.516 5.292 ( -0.603 0.000 -1.710) 1.813 5.408 ( 2.575 0.000 -1.376) 2.919 5.504 ( 1.978 0.000 -5.562) 5.903 5.794 ( -1.195 0.000 0.482) 1.289 5.808 ( 5.374 0.000 0.873) 5.444 5.854 ( -0.250 0.000 0.726) 0.768 5.996 ( 0.739 0.000 4.156) 4.222 6.031 ( -7.359 0.000 -1.018) 7.429 6.197 ( -1.754 0.000 -1.594) 2.370 6.262 ( 0.338 0.000 0.699) 0.776 6.350 ( -2.944 0.000 -0.920) 3.085 6.360 ( -0.471 0.000 0.373) 0.601 6.390 ( -0.826 0.000 -0.421) 0.927 6.405 ( 3.471 0.000 -2.698) 4.396 6.420 ( 2.295 0.000 -0.606) 2.373 6.484 ( 1.620 0.000 -4.179) 4.482 6.487 ( 2.360 0.000 -6.346) 6.770 6.527 ( 1.738 0.000 -1.060) 2.036 6.543 ( 0.773 0.000 -2.325) 2.450 6.581 ( 2.216 0.000 -1.255) 2.547 6.609 ( 0.316 0.000 -0.033) 0.317 6.626 ( -0.685 0.000 -1.560) 1.704 6.664 ( -2.201 0.000 -0.962) 2.402 6.704 ( 0.886 0.000 1.616) 1.843 6.761 ( -1.089 0.000 2.495) 2.722 6.808 ( -0.916 0.000 0.828) 1.235 6.866 ( -9.469 0.000 1.814) 9.641 6.899 ( -9.223 0.000 -2.950) 9.683 6.954 ( -3.998 0.000 1.364) 4.224 6.996 ( -4.616 0.000 -0.751) 4.677 7.023 ( -3.200 0.000 -2.755) 4.223 7.038 ( -2.327 0.000 -2.823) 3.659 7.079 ( -0.676 0.000 -0.142) 0.691 7.156 ( -3.801 0.000 -7.693) 8.581 7.158 ( -6.935 0.000 1.820) 7.170 7.178 ( -2.551 0.000 -0.755) 2.661 7.225 ( -4.800 0.000 -6.075) 7.742 7.233 ( -5.233 0.000 2.051) 5.621 7.289 ( -3.948 0.000 -3.165) 5.060 7.326 ( -3.624 0.000 -3.591) 5.102 7.421 ( 4.051 0.000 -5.838) 7.106 7.426 ( 4.297 0.000 -2.694) 5.072 7.494 ( 1.400 0.000 -1.442) 2.010 7.519 ( -3.634 0.000 1.270) 3.849 7.600 ( 2.309 0.000 -1.740) 2.891 7.718 ( 0.201 0.000 -9.838) 9.840 7.722 ( -0.339 0.000 -1.626) 1.661 7.822 ( 3.259 0.000 2.931) 4.383 7.859 ( 1.020 0.000 0.938) 1.385 7.863 ( 4.080 0.000 -0.831) 4.163 8.175 ( 2.036 0.000 -0.330) 2.062 8.326 ( -2.552 0.000 14.655) 14.875 8.439 ( -5.424 0.000 8.238) 9.863 8.605 ( -2.907 0.000 -12.406) 12.742 8.634 ( -1.253 0.000 -4.574) 4.743 8.709 ( 11.692 0.000 5.495) 12.919 8.842 ( -11.460 0.000 21.498) 24.362 8.844 ( 9.051 0.000 9.390) 13.042 8.995 ( -18.552 0.000 11.905) 22.043 9.312 ( -3.195 0.000 7.511) 8.163 9.440 ( 18.617 0.000 0.730) 18.631 9.468 ( 9.379 0.000 -2.142) 9.620 9.567 ( 7.929 0.000 -8.993) 11.989 9.979 ( 0.408 0.000 -19.891) 19.896 ======================= Grid point 55 (31/68) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( -10.207 0.000 17.320) 20.104 1.921 ( -3.787 0.000 -3.829) 5.385 2.044 ( -1.110 0.000 -2.009) 2.295 2.138 ( -17.347 0.000 7.083) 18.737 2.206 ( -0.352 0.000 -0.824) 0.896 2.327 ( -1.579 0.000 -2.260) 2.757 2.341 ( -1.758 0.000 -1.457) 2.283 2.461 ( -3.314 0.000 -5.182) 6.151 2.477 ( -6.293 0.000 14.408) 15.722 2.571 ( -4.868 0.000 4.098) 6.364 2.575 ( -3.105 0.000 -7.253) 7.889 2.580 ( -5.860 0.000 8.807) 10.578 3.021 ( 4.620 0.000 -9.786) 10.821 3.591 ( 3.727 0.000 -8.831) 9.585 3.610 ( 4.507 0.000 -11.900) 12.725 3.653 ( -3.639 0.000 8.143) 8.919 3.676 ( -2.045 0.000 10.619) 10.814 3.803 ( 2.645 0.000 -10.786) 11.105 3.912 ( 4.741 0.000 -14.061) 14.838 4.283 ( -3.173 0.000 -3.526) 4.743 4.432 ( 1.262 0.000 0.302) 1.298 4.551 ( 5.179 0.000 -3.034) 6.002 4.588 ( -1.138 0.000 -0.316) 1.181 4.598 ( 3.013 0.000 -1.487) 3.360 4.733 ( 5.204 0.000 -12.497) 13.538 4.824 ( 4.961 0.000 -10.231) 11.370 4.975 ( 4.766 0.000 1.076) 4.886 5.060 ( -0.142 0.000 3.101) 3.105 5.123 ( -4.620 0.000 6.170) 7.708 5.276 ( -1.014 0.000 1.252) 1.611 5.462 ( 3.083 0.000 -2.558) 4.006 5.545 ( 5.960 0.000 -2.329) 6.399 5.742 ( -4.042 0.000 0.269) 4.051 5.800 ( -8.286 0.000 5.500) 9.945 5.844 ( -5.345 0.000 -2.563) 5.928 5.971 ( 7.564 0.000 -2.043) 7.835 6.012 ( -1.918 0.000 3.635) 4.110 6.138 ( -1.268 0.000 -3.075) 3.326 6.285 ( 0.479 0.000 0.929) 1.045 6.301 ( -2.246 0.000 2.642) 3.468 6.366 ( 0.294 0.000 -5.194) 5.202 6.373 ( 0.618 0.000 1.267) 1.410 6.452 ( 0.380 0.000 -2.763) 2.789 6.483 ( 5.138 0.000 -3.105) 6.003 6.489 ( 0.437 0.000 -2.191) 2.234 6.508 ( -1.198 0.000 -3.099) 3.322 6.514 ( 2.878 0.000 -2.210) 3.629 6.526 ( -1.156 0.000 -2.150) 2.441 6.558 ( -1.936 0.000 -2.492) 3.155 6.587 ( -0.443 0.000 -3.518) 3.546 6.594 ( -3.058 0.000 -1.744) 3.521 6.615 ( -2.966 0.000 -2.884) 4.137 6.681 ( -1.319 0.000 -1.567) 2.048 6.717 ( -1.453 0.000 1.400) 2.018 6.724 ( -4.902 0.000 -2.699) 5.596 6.745 ( -0.952 0.000 2.245) 2.439 6.773 ( -2.771 0.000 -1.023) 2.954 6.916 ( -2.047 0.000 3.452) 4.013 6.933 ( -4.981 0.000 -0.420) 4.998 6.953 ( -1.657 0.000 0.968) 1.919 7.011 ( -2.917 0.000 -2.975) 4.166 7.013 ( -3.662 0.000 -4.683) 5.945 7.028 ( -1.631 0.000 1.079) 1.955 7.075 ( -3.528 0.000 -6.909) 7.758 7.079 ( 0.760 0.000 -3.058) 3.150 7.115 ( -6.288 0.000 0.910) 6.353 7.182 ( 1.469 0.000 -0.631) 1.599 7.218 ( -2.551 0.000 -5.089) 5.692 7.299 ( 4.174 0.000 1.335) 4.383 7.366 ( -0.787 0.000 -7.465) 7.506 7.427 ( 1.681 0.000 -3.435) 3.824 7.503 ( -0.147 0.000 -1.356) 1.364 7.590 ( -0.079 0.000 1.068) 1.071 7.663 ( 5.946 0.000 -3.713) 7.010 7.693 ( 2.821 0.000 -4.990) 5.732 7.703 ( 1.729 0.000 0.015) 1.729 7.867 ( -1.399 0.000 1.914) 2.371 7.953 ( 4.582 0.000 1.480) 4.815 8.023 ( 10.816 0.000 8.863) 13.984 8.183 ( -0.748 0.000 -0.311) 0.810 8.329 ( -5.685 0.000 10.958) 12.345 8.357 ( -3.603 0.000 -0.233) 3.610 8.476 ( -0.395 0.000 -13.956) 13.961 8.538 ( -6.419 0.000 0.559) 6.443 8.721 ( -13.157 0.000 20.038) 23.971 8.766 ( -11.219 0.000 13.403) 17.479 9.009 ( 8.445 0.000 9.727) 12.881 9.089 ( 5.635 0.000 12.348) 13.573 9.333 ( -0.429 0.000 4.468) 4.489 9.526 ( -0.479 0.000 -13.850) 13.859 9.707 ( 12.047 0.000 -0.388) 12.053 9.792 ( 15.784 0.000 2.293) 15.950 9.977 ( 12.853 0.000 -19.558) 23.403 ======================= Grid point 56 (32/68) ======================= q-point: (-0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( -16.296 0.000 18.161) 24.400 1.693 ( -18.970 0.000 -2.536) 19.139 1.903 ( -7.630 0.000 5.006) 9.125 1.944 ( -7.414 0.000 0.158) 7.416 2.230 ( 2.239 0.000 -1.360) 2.620 2.245 ( -3.731 0.000 -3.929) 5.418 2.361 ( -0.997 0.000 4.670) 4.775 2.389 ( -10.538 0.000 14.873) 18.228 2.390 ( 1.205 0.000 -4.291) 4.457 2.451 ( -2.053 0.000 -9.061) 9.291 2.491 ( -11.763 0.000 16.338) 20.132 2.495 ( -5.926 0.000 5.797) 8.290 3.046 ( 4.617 0.000 -9.107) 10.211 3.594 ( 3.173 0.000 -9.453) 9.971 3.602 ( 3.720 0.000 -12.752) 13.283 3.689 ( 0.509 0.000 8.876) 8.891 3.742 ( 1.022 0.000 8.901) 8.959 3.798 ( 3.568 0.000 -7.567) 8.366 3.911 ( 4.481 0.000 -11.907) 12.723 4.229 ( -0.500 0.000 -1.232) 1.330 4.422 ( -0.927 0.000 -2.460) 2.629 4.580 ( 0.527 0.000 0.396) 0.659 4.584 ( 1.308 0.000 -5.718) 5.866 4.618 ( -3.331 0.000 -15.580) 15.932 4.681 ( 5.570 0.000 1.655) 5.811 4.928 ( 6.597 0.000 -1.974) 6.886 5.041 ( 1.579 0.000 -1.543) 2.208 5.092 ( -1.837 0.000 3.461) 3.919 5.120 ( 3.284 0.000 5.057) 6.030 5.276 ( -0.104 0.000 2.464) 2.466 5.468 ( -1.265 0.000 -2.159) 2.502 5.615 ( -12.208 0.000 6.798) 13.973 5.621 ( 1.459 0.000 -6.896) 7.049 5.719 ( 3.591 0.000 3.711) 5.164 5.765 ( -2.492 0.000 -2.442) 3.489 5.989 ( -1.904 0.000 1.233) 2.268 6.086 ( -2.752 0.000 -3.006) 4.076 6.096 ( 6.383 0.000 -3.979) 7.522 6.292 ( 0.328 0.000 0.536) 0.628 6.294 ( -1.034 0.000 2.593) 2.791 6.317 ( -1.138 0.000 -3.204) 3.400 6.384 ( -0.406 0.000 0.700) 0.810 6.395 ( -2.757 0.000 -2.637) 3.815 6.441 ( -1.474 0.000 -1.836) 2.355 6.459 ( -1.671 0.000 -1.150) 2.028 6.475 ( -1.297 0.000 0.933) 1.598 6.500 ( -1.171 0.000 -1.881) 2.216 6.527 ( -2.334 0.000 0.639) 2.420 6.558 ( 4.313 0.000 -2.744) 5.112 6.578 ( 2.145 0.000 -1.946) 2.896 6.588 ( 2.930 0.000 -0.380) 2.955 6.611 ( -1.052 0.000 -1.399) 1.750 6.646 ( 4.780 0.000 -3.505) 5.928 6.696 ( -1.950 0.000 -1.805) 2.657 6.701 ( -1.171 0.000 1.075) 1.590 6.732 ( 4.431 0.000 -4.236) 6.130 6.774 ( 1.463 0.000 -1.467) 2.072 6.843 ( -3.351 0.000 0.109) 3.353 6.901 ( -5.573 0.000 5.833) 8.067 6.922 ( 1.747 0.000 -1.819) 2.523 6.947 ( 0.654 0.000 -4.604) 4.651 6.952 ( -1.334 0.000 -0.997) 1.665 7.003 ( 0.375 0.000 -4.555) 4.570 7.058 ( 0.418 0.000 -1.906) 1.951 7.064 ( 2.416 0.000 0.825) 2.552 7.098 ( 3.410 0.000 -2.952) 4.510 7.146 ( -2.491 0.000 -0.077) 2.493 7.206 ( 1.719 0.000 -2.652) 3.161 7.311 ( 0.994 0.000 -8.355) 8.414 7.437 ( 0.260 0.000 -4.834) 4.841 7.463 ( 9.513 0.000 0.736) 9.541 7.518 ( 4.126 0.000 2.718) 4.941 7.568 ( -2.554 0.000 2.889) 3.856 7.611 ( -7.332 0.000 -2.785) 7.843 7.721 ( 2.090 0.000 -3.081) 3.723 7.778 ( 6.164 0.000 0.600) 6.193 7.964 ( 9.225 0.000 2.072) 9.455 8.061 ( 4.217 0.000 4.476) 6.149 8.130 ( -3.299 0.000 2.438) 4.102 8.186 ( -3.093 0.000 3.184) 4.439 8.271 ( -6.988 0.000 8.640) 11.112 8.360 ( 4.467 0.000 -9.534) 10.528 8.374 ( -0.897 0.000 -12.693) 12.725 8.466 ( -3.230 0.000 6.955) 7.669 8.590 ( -13.349 0.000 16.551) 21.263 8.753 ( 1.347 0.000 14.403) 14.465 9.166 ( 1.630 0.000 6.464) 6.667 9.182 ( -2.564 0.000 4.389) 5.083 9.322 ( -0.279 0.000 -7.536) 7.541 9.439 ( -0.297 0.000 -1.599) 1.627 9.941 ( 14.611 0.000 -6.537) 16.006 10.064 ( 10.785 0.000 0.356) 10.791 10.124 ( 11.917 0.000 -11.189) 16.346 ======================= Grid point 57 (33/68) ======================= q-point: (-0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( -23.797 0.000 5.172) 24.353 1.429 ( -18.135 0.000 22.303) 28.746 1.826 ( -5.590 0.000 6.272) 8.402 1.869 ( -0.975 0.000 7.381) 7.445 2.145 ( -2.722 0.000 -4.075) 4.900 2.226 ( -19.891 0.000 34.466) 39.794 2.232 ( 0.635 0.000 -2.684) 2.758 2.345 ( -4.008 0.000 4.571) 6.080 2.384 ( -3.578 0.000 3.731) 5.169 2.420 ( -2.931 0.000 4.725) 5.560 2.500 ( 6.538 0.000 2.641) 7.051 2.514 ( 6.143 0.000 1.318) 6.283 3.068 ( 4.058 0.000 -9.044) 9.912 3.580 ( 3.462 0.000 -13.149) 13.598 3.581 ( 2.988 0.000 -11.190) 11.582 3.761 ( 0.640 0.000 6.106) 6.140 3.802 ( 5.220 0.000 -9.444) 10.790 3.836 ( -1.360 0.000 10.455) 10.543 3.914 ( 2.712 0.000 -7.502) 7.977 4.247 ( 2.060 0.000 1.661) 2.646 4.396 ( 1.003 0.000 -3.064) 3.224 4.453 ( -2.237 0.000 -11.881) 12.090 4.563 ( 0.470 0.000 -3.900) 3.928 4.629 ( 2.884 0.000 4.113) 5.024 4.805 ( 5.505 0.000 1.932) 5.834 5.005 ( 1.362 0.000 -1.668) 2.153 5.047 ( 0.539 0.000 -1.463) 1.559 5.090 ( -1.030 0.000 4.004) 4.135 5.198 ( -0.239 0.000 5.146) 5.152 5.312 ( 2.057 0.000 2.588) 3.306 5.397 ( -1.767 0.000 -3.960) 4.337 5.463 ( -7.270 0.000 6.188) 9.547 5.593 ( 1.563 0.000 -8.609) 8.750 5.707 ( -1.664 0.000 -2.752) 3.216 5.818 ( 2.301 0.000 2.913) 3.712 5.942 ( -1.998 0.000 -6.169) 6.485 6.025 ( -0.903 0.000 1.781) 1.997 6.162 ( 4.047 0.000 -4.678) 6.186 6.275 ( 0.472 0.000 -1.049) 1.150 6.318 ( -0.082 0.000 1.307) 1.309 6.321 ( 1.559 0.000 1.828) 2.402 6.376 ( 0.771 0.000 2.341) 2.465 6.379 ( 0.370 0.000 -0.060) 0.375 6.427 ( 0.333 0.000 0.276) 0.433 6.439 ( 0.927 0.000 0.101) 0.933 6.474 ( -0.079 0.000 -0.664) 0.669 6.498 ( 1.683 0.000 4.308) 4.625 6.535 ( 2.171 0.000 1.218) 2.490 6.574 ( -1.287 0.000 1.635) 2.081 6.616 ( 3.456 0.000 -1.096) 3.626 6.629 ( 0.592 0.000 0.905) 1.081 6.652 ( -0.006 0.000 -0.980) 0.980 6.654 ( 2.527 0.000 -1.813) 3.110 6.692 ( 1.583 0.000 -2.313) 2.803 6.707 ( 1.989 0.000 -4.599) 5.011 6.777 ( 0.897 0.000 -1.740) 1.957 6.779 ( 0.032 0.000 -0.279) 0.281 6.832 ( 5.074 0.000 -7.177) 8.789 6.844 ( -4.791 0.000 5.933) 7.626 6.908 ( -1.961 0.000 -1.507) 2.473 6.951 ( 2.318 0.000 -4.476) 5.041 6.955 ( 2.341 0.000 -3.175) 3.945 7.011 ( 1.989 0.000 -1.094) 2.270 7.046 ( -0.873 0.000 -0.229) 0.903 7.114 ( 0.350 0.000 2.450) 2.475 7.125 ( 0.314 0.000 -0.294) 0.430 7.159 ( 1.984 0.000 2.990) 3.588 7.222 ( 3.708 0.000 -3.100) 4.834 7.280 ( 1.077 0.000 -5.681) 5.783 7.411 ( -0.100 0.000 -0.527) 0.537 7.448 ( -4.645 0.000 -3.886) 6.056 7.523 ( -2.976 0.000 2.939) 4.183 7.665 ( 9.679 0.000 -2.773) 10.069 7.673 ( 9.917 0.000 -0.263) 9.921 7.730 ( 0.743 0.000 -1.552) 1.720 7.912 ( 3.568 0.000 0.842) 3.667 8.068 ( -4.585 0.000 1.213) 4.742 8.101 ( -6.847 0.000 6.572) 9.491 8.126 ( -1.632 0.000 4.637) 4.916 8.169 ( 8.939 0.000 -1.297) 9.032 8.235 ( -3.105 0.000 2.845) 4.212 8.259 ( -0.884 0.000 -6.713) 6.771 8.322 ( 0.736 0.000 -10.364) 10.390 8.419 ( -3.535 0.000 2.801) 4.510 8.468 ( -6.435 0.000 9.920) 11.825 8.896 ( -0.416 0.000 2.301) 2.338 9.109 ( -0.320 0.000 -9.492) 9.497 9.163 ( -4.807 0.000 1.928) 5.179 9.302 ( -0.044 0.000 3.667) 3.668 9.462 ( 2.226 0.000 5.773) 6.187 10.188 ( 11.709 0.000 -2.445) 11.961 10.198 ( 3.989 0.000 -4.051) 5.686 10.256 ( 12.115 0.000 -12.374) 17.317 ======================= Grid point 58 (34/68) ======================= q-point: (-0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( -13.915 0.000 21.044) 25.228 1.281 ( -14.287 0.000 27.922) 31.365 1.829 ( -1.272 0.000 11.540) 11.610 1.938 ( 0.126 0.000 11.261) 11.262 2.125 ( 2.075 0.000 1.531) 2.579 2.141 ( -15.729 0.000 41.934) 44.787 2.255 ( 2.416 0.000 1.161) 2.680 2.338 ( -2.427 0.000 10.761) 11.032 2.395 ( 3.829 0.000 -0.680) 3.889 2.415 ( -0.829 0.000 5.968) 6.026 2.648 ( 5.524 0.000 2.473) 6.052 2.660 ( 6.409 0.000 2.939) 7.051 3.072 ( 3.113 0.000 -9.820) 10.302 3.551 ( 3.032 0.000 -12.961) 13.311 3.554 ( 2.535 0.000 -11.793) 12.062 3.790 ( 0.812 0.000 -0.790) 1.133 3.827 ( 5.217 0.000 -11.973) 13.060 3.862 ( -4.045 0.000 12.166) 12.820 3.911 ( -0.204 0.000 0.048) 0.210 4.321 ( 3.191 0.000 3.486) 4.726 4.386 ( 3.002 0.000 -8.291) 8.817 4.430 ( 3.569 0.000 -1.719) 3.962 4.551 ( 0.152 0.000 -1.831) 1.837 4.738 ( 3.414 0.000 7.487) 8.229 4.903 ( 2.071 0.000 3.244) 3.849 4.924 ( -6.474 0.000 -3.691) 7.453 5.047 ( 0.522 0.000 -1.442) 1.533 5.113 ( -1.505 0.000 6.827) 6.991 5.169 ( -4.451 0.000 3.984) 5.974 5.359 ( 0.050 0.000 1.912) 1.912 5.400 ( 4.704 0.000 -5.897) 7.543 5.469 ( 5.688 0.000 0.028) 5.688 5.550 ( -0.427 0.000 -6.340) 6.354 5.667 ( -0.744 0.000 -0.779) 1.077 5.835 ( -2.242 0.000 0.251) 2.256 5.850 ( -0.696 0.000 -7.486) 7.518 6.071 ( 2.695 0.000 2.612) 3.753 6.196 ( 2.643 0.000 -4.836) 5.511 6.308 ( 2.840 0.000 -0.260) 2.852 6.341 ( 2.306 0.000 1.897) 2.986 6.361 ( 1.117 0.000 1.275) 1.695 6.387 ( -0.768 0.000 -0.096) 0.774 6.424 ( 2.010 0.000 2.811) 3.455 6.466 ( 2.728 0.000 -0.373) 2.753 6.488 ( 5.136 0.000 1.307) 5.300 6.496 ( 1.721 0.000 -0.666) 1.845 6.559 ( 1.843 0.000 0.314) 1.870 6.570 ( 1.204 0.000 1.475) 1.904 6.604 ( -1.756 0.000 -2.826) 3.327 6.607 ( -0.375 0.000 -1.744) 1.784 6.640 ( 2.014 0.000 4.020) 4.496 6.656 ( -1.853 0.000 -2.844) 3.395 6.676 ( -0.662 0.000 -2.412) 2.501 6.689 ( -1.134 0.000 -2.069) 2.359 6.704 ( 3.080 0.000 1.505) 3.428 6.749 ( -2.468 0.000 -1.004) 2.665 6.769 ( -3.654 0.000 4.256) 5.609 6.830 ( 1.349 0.000 3.863) 4.092 6.858 ( 1.916 0.000 -3.660) 4.131 6.884 ( -0.371 0.000 5.172) 5.185 6.954 ( 1.869 0.000 -6.018) 6.302 6.964 ( 2.828 0.000 -5.347) 6.049 7.044 ( 0.083 0.000 2.925) 2.927 7.045 ( 1.639 0.000 0.757) 1.805 7.126 ( 0.066 0.000 3.985) 3.986 7.138 ( 1.147 0.000 1.816) 2.148 7.219 ( 0.997 0.000 1.857) 2.108 7.297 ( 2.718 0.000 0.031) 2.718 7.324 ( 7.450 0.000 -3.008) 8.034 7.379 ( 2.947 0.000 -9.399) 9.850 7.445 ( 2.580 0.000 3.192) 4.105 7.490 ( -2.177 0.000 2.402) 3.242 7.728 ( -0.304 0.000 -0.240) 0.387 7.761 ( -0.768 0.000 -1.255) 1.472 7.877 ( 10.473 0.000 -1.534) 10.585 7.925 ( 0.636 0.000 -2.121) 2.214 7.973 ( -7.162 0.000 0.854) 7.213 7.989 ( -1.024 0.000 1.245) 1.612 8.092 ( -5.517 0.000 -3.867) 6.737 8.137 ( -2.616 0.000 -2.927) 3.926 8.200 ( -5.376 0.000 -1.499) 5.581 8.226 ( -1.420 0.000 -5.617) 5.794 8.269 ( 4.593 0.000 -7.552) 8.839 8.490 ( 4.698 0.000 2.597) 5.368 8.570 ( 6.308 0.000 11.543) 13.154 8.805 ( -1.313 0.000 -10.139) 10.224 9.017 ( -9.636 0.000 -2.594) 9.979 9.026 ( -3.078 0.000 -3.632) 4.761 9.279 ( -2.775 0.000 -0.906) 2.919 9.648 ( 6.414 0.000 13.595) 15.032 10.146 ( -4.773 0.000 -9.409) 10.551 10.202 ( -3.032 0.000 -8.037) 8.590 10.512 ( 14.483 0.000 -6.230) 15.766 ======================= Grid point 59 (35/68) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 4.640 11.544 21.604) 24.931 1.530 ( -0.254 -8.709 18.545) 20.490 1.544 ( -3.890 7.871 22.881) 24.508 1.987 ( -3.638 -16.350 20.188) 26.232 2.220 ( 5.526 1.135 -0.287) 5.649 2.303 ( 3.294 3.466 2.661) 5.472 2.367 ( 0.693 9.411 10.166) 13.871 2.459 ( -7.759 19.866 33.624) 39.818 2.552 ( 2.155 0.323 3.762) 4.348 2.672 ( 2.107 -1.952 3.158) 4.269 2.729 ( 2.895 -1.027 2.479) 3.947 2.816 ( 0.483 15.986 2.052) 16.124 3.115 ( -6.299 -29.517 19.341) 35.847 3.198 ( -0.457 -18.345 0.527) 18.358 3.230 ( 2.847 10.649 -10.635) 15.317 3.597 ( 4.868 -15.832 -13.451) 21.337 3.770 ( 4.224 8.502 -16.070) 18.665 3.889 ( 6.277 -2.052 -17.922) 19.100 4.281 ( -2.377 5.340 3.585) 6.857 4.418 ( 4.648 1.723 -4.409) 6.634 4.453 ( 2.373 -1.939 -3.876) 4.941 4.490 ( -1.759 9.578 4.322) 10.654 4.585 ( 1.617 3.283 2.149) 4.244 4.744 ( -1.724 -6.858 7.402) 10.237 4.782 ( -5.106 1.073 2.127) 5.634 4.923 ( -3.468 0.621 -0.259) 3.533 5.071 ( -2.915 1.552 1.026) 3.458 5.091 ( -2.175 0.325 1.511) 2.669 5.153 ( -1.473 0.526 3.657) 3.977 5.255 ( 0.461 -6.357 -2.203) 6.743 5.380 ( -1.540 -0.363 1.894) 2.468 5.519 ( 2.940 -4.184 2.931) 5.894 5.601 ( 2.139 3.211 -4.065) 5.604 5.682 ( -2.346 -1.598 -5.819) 6.474 5.770 ( 4.888 3.650 -7.705) 9.828 5.964 ( 2.453 5.285 -0.060) 5.827 6.115 ( 1.352 -0.768 -1.810) 2.386 6.168 ( -0.316 -2.816 -2.373) 3.696 6.326 ( 0.249 2.043 -0.673) 2.166 6.354 ( -0.673 0.574 -0.976) 1.318 6.382 ( -1.439 -0.263 -3.656) 3.938 6.431 ( 3.506 -0.629 0.560) 3.606 6.465 ( -1.147 -0.883 -1.397) 2.012 6.501 ( 0.125 -1.048 2.861) 3.049 6.512 ( 1.333 1.409 -1.838) 2.672 6.548 ( 0.063 -0.541 -4.633) 4.665 6.566 ( 0.230 0.507 1.533) 1.631 6.585 ( 1.434 1.595 -0.599) 2.227 6.590 ( 3.331 0.172 0.770) 3.423 6.603 ( 0.447 0.212 -2.924) 2.965 6.635 ( 0.525 -1.261 0.003) 1.365 6.657 ( 4.362 0.223 1.840) 4.740 6.683 ( -0.065 0.677 -0.812) 1.059 6.687 ( -0.830 0.946 1.542) 1.991 6.757 ( 1.798 0.580 2.989) 3.536 6.770 ( 5.700 0.540 0.941) 5.802 6.825 ( 5.059 -2.027 2.089) 5.837 6.858 ( -0.941 5.978 0.264) 6.057 6.915 ( 3.576 -1.025 2.531) 4.499 6.934 ( 5.113 -0.300 1.442) 5.321 6.974 ( 6.224 -0.971 -0.277) 6.306 7.018 ( 3.094 0.917 2.948) 4.371 7.062 ( 0.942 -1.939 3.772) 4.345 7.097 ( 3.556 -1.710 -1.023) 4.076 7.207 ( 2.203 1.310 -2.088) 3.306 7.268 ( 1.006 1.223 1.721) 2.339 7.295 ( 0.340 -0.304 -6.771) 6.787 7.314 ( 0.523 5.614 1.602) 5.862 7.395 ( -1.424 -1.893 0.026) 2.369 7.447 ( 8.335 3.396 1.046) 9.061 7.506 ( -0.065 -0.304 -0.639) 0.711 7.540 ( 0.878 -3.117 1.572) 3.600 7.617 ( 4.530 3.136 2.566) 6.077 7.689 ( 0.761 -6.112 -2.590) 6.682 7.789 ( -3.460 0.267 -0.128) 3.472 7.857 ( -0.547 -2.863 -1.764) 3.407 7.901 ( 2.730 -3.544 0.682) 4.525 7.964 ( -2.059 1.653 -0.462) 2.681 8.033 ( -2.243 0.146 -6.090) 6.492 8.057 ( -6.401 -3.366 -2.245) 7.573 8.154 ( -7.878 2.410 -6.897) 10.745 8.228 ( 1.941 -0.426 -6.724) 7.012 8.324 ( -4.029 -6.644 -0.227) 7.773 8.428 ( -1.279 -7.229 6.127) 9.562 8.571 ( 13.421 14.307 -7.625) 21.046 8.822 ( 5.395 -4.711 -5.309) 8.915 8.916 ( 3.029 -0.179 -6.654) 7.313 9.238 ( -8.822 16.782 -2.893) 19.179 9.375 ( -2.465 12.019 6.427) 13.850 9.626 ( -11.985 -14.536 -8.282) 20.580 9.674 ( -2.238 -9.767 8.534) 13.162 10.222 ( -8.047 11.419 -8.663) 16.437 10.488 ( -4.883 -8.821 -4.369) 10.988 ======================= Grid point 60 (36/68) ======================= q-point: ( 0.12 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( 10.674 5.458 15.249) 19.397 1.661 ( -0.667 11.503 23.127) 25.838 1.672 ( 3.390 -8.785 12.419) 15.585 2.074 ( -2.124 -12.306 19.473) 23.134 2.262 ( -4.800 8.712 6.401) 11.828 2.338 ( 1.605 0.549 0.376) 1.737 2.472 ( 1.034 1.146 4.157) 4.434 2.560 ( -6.084 8.410 21.166) 23.574 2.584 ( -0.521 4.377 12.984) 13.712 2.715 ( 1.331 1.635 0.269) 2.125 2.757 ( -1.571 -0.299 1.256) 2.034 2.837 ( 0.609 16.162 2.092) 16.308 3.140 ( -2.340 -19.681 9.789) 22.105 3.206 ( -0.852 -4.452 2.647) 5.249 3.211 ( 1.813 -9.166 -4.569) 10.401 3.592 ( 4.264 -17.187 -13.340) 22.170 3.757 ( 5.749 8.753 -14.983) 18.280 3.901 ( 7.874 -3.366 -17.896) 19.839 4.258 ( -1.770 2.848 3.037) 4.524 4.409 ( -6.610 10.745 3.959) 13.222 4.454 ( 0.769 2.284 -3.618) 4.347 4.494 ( 4.686 -0.972 -5.204) 7.070 4.630 ( -0.666 3.463 -0.253) 3.535 4.689 ( -4.050 1.292 1.574) 4.533 4.713 ( -5.283 -6.656 4.920) 9.819 4.808 ( -6.722 -1.102 -1.141) 6.907 5.009 ( -4.163 1.132 1.523) 4.575 5.063 ( -1.782 -1.721 1.303) 2.800 5.153 ( -0.507 3.043 3.216) 4.456 5.266 ( 1.553 -4.054 -1.591) 4.624 5.378 ( 0.010 -2.338 1.824) 2.965 5.566 ( 0.695 0.902 -3.989) 4.148 5.613 ( -0.791 -2.506 -1.523) 3.038 5.640 ( 3.425 -2.143 1.298) 4.244 5.828 ( 4.638 3.314 -3.726) 6.810 6.011 ( 2.142 6.770 0.343) 7.109 6.136 ( 1.051 -0.864 -0.576) 1.478 6.157 ( 1.459 -2.573 -0.787) 3.061 6.288 ( -1.191 3.183 -1.167) 3.593 6.332 ( -0.538 -0.398 -0.487) 0.828 6.370 ( 3.591 -0.323 -6.521) 7.451 6.406 ( -2.201 -1.436 -1.414) 2.984 6.440 ( -0.437 0.880 -2.252) 2.457 6.478 ( -1.525 -1.351 0.048) 2.038 6.515 ( -0.325 1.562 -1.059) 1.915 6.547 ( -1.678 -0.006 -4.165) 4.490 6.553 ( -0.007 -0.555 -2.095) 2.167 6.565 ( -0.335 0.075 -1.461) 1.501 6.583 ( 0.314 0.281 -1.258) 1.327 6.625 ( -2.174 0.054 1.551) 2.671 6.642 ( -0.597 1.174 -1.636) 2.100 6.662 ( -1.323 2.691 -0.066) 3.000 6.667 ( 0.837 -0.414 1.618) 1.868 6.794 ( 1.393 1.700 0.311) 2.219 6.806 ( -0.373 4.914 3.638) 6.126 6.875 ( 3.709 -1.376 1.163) 4.123 6.954 ( 0.788 -1.648 1.483) 2.353 6.975 ( 11.557 0.832 0.488) 11.597 7.008 ( 10.478 -1.587 1.445) 10.696 7.055 ( 0.633 0.303 1.816) 1.947 7.089 ( 6.988 0.107 -0.324) 6.996 7.100 ( 3.163 -1.721 1.610) 3.944 7.133 ( 6.402 -0.594 -1.178) 6.536 7.166 ( 1.572 -4.797 3.189) 5.971 7.231 ( 0.299 2.037 -1.515) 2.556 7.272 ( -2.540 -1.613 -0.071) 3.009 7.290 ( 3.952 2.695 -2.372) 5.339 7.346 ( 4.996 -0.242 -1.004) 5.101 7.371 ( -0.695 -0.125 -2.917) 3.001 7.438 ( -1.523 4.900 -0.267) 5.138 7.538 ( -4.573 3.292 0.954) 5.715 7.575 ( -1.718 -3.574 -3.569) 5.335 7.716 ( 5.136 1.167 5.190) 7.394 7.727 ( -3.479 -3.016 -1.861) 4.966 7.755 ( 6.807 0.986 0.923) 6.940 7.803 ( -3.377 -2.609 -2.943) 5.184 7.833 ( -9.363 0.021 -4.827) 10.534 7.903 ( -3.809 -0.104 -3.758) 5.352 7.954 ( 2.753 2.841 -2.745) 4.815 7.999 ( -2.047 -1.800 -0.949) 2.886 8.122 ( 9.526 -6.885 -1.262) 11.821 8.154 ( -3.223 -3.052 -1.821) 4.798 8.332 ( 3.987 1.700 2.232) 4.875 8.492 ( -0.083 -5.326 9.852) 11.200 8.738 ( -7.007 1.761 1.861) 7.461 8.791 ( 9.257 13.560 -6.793) 17.768 8.952 ( 1.212 4.889 -8.360) 9.760 9.101 ( 6.645 -11.587 -13.596) 19.060 9.294 ( -7.504 -0.484 -2.645) 7.971 9.410 ( -5.846 7.924 6.529) 11.814 9.621 ( -10.502 -6.568 7.390) 14.424 9.938 ( -14.338 14.808 -6.735) 21.684 10.275 ( -12.688 -13.141 -3.310) 18.564 ======================= Grid point 61 (37/68) ======================= q-point: ( 0.25 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( 5.103 7.391 15.208) 17.662 1.839 ( 6.583 -0.157 8.567) 10.805 1.864 ( 11.232 0.419 9.359) 14.626 2.145 ( -3.462 -0.710 13.167) 13.633 2.209 ( -3.927 -2.382 10.635) 11.584 2.350 ( -2.840 -1.311 1.593) 3.510 2.411 ( -3.803 -2.827 0.201) 4.743 2.545 ( -3.652 -0.541 0.193) 3.697 2.667 ( -7.755 15.037 25.713) 30.780 2.694 ( -3.951 1.416 -1.051) 4.327 2.729 ( 1.546 0.263 -6.070) 6.269 2.873 ( 1.471 15.685 1.697) 15.844 3.149 ( -0.796 -6.697 1.285) 6.866 3.195 ( -0.662 -4.115 0.346) 4.183 3.232 ( -0.070 -19.251 2.830) 19.458 3.576 ( 3.478 -17.260 -12.289) 21.472 3.784 ( 7.685 9.337 -14.636) 18.986 3.938 ( 8.672 -3.531 -17.979) 20.272 4.261 ( -6.184 14.342 9.393) 18.225 4.280 ( -2.673 -0.580 -2.438) 3.664 4.458 ( 1.464 3.112 -2.721) 4.385 4.536 ( 2.064 3.662 -3.960) 5.775 4.557 ( -7.595 -7.622 1.866) 10.920 4.589 ( 0.436 0.643 -3.894) 3.971 4.678 ( -4.048 -4.714 -0.291) 6.220 4.736 ( 4.024 0.371 -6.560) 7.705 4.939 ( -3.335 2.340 0.883) 4.168 5.042 ( -1.814 -5.225 2.970) 6.278 5.186 ( 1.702 6.336 0.970) 6.632 5.277 ( 0.538 -0.881 -0.037) 1.033 5.404 ( 1.577 -2.073 0.070) 2.606 5.532 ( -0.373 0.450 -4.855) 4.890 5.605 ( 0.646 -4.420 1.873) 4.844 5.740 ( 3.946 -1.804 2.866) 5.200 5.883 ( 2.603 2.237 -1.169) 3.625 6.033 ( -0.619 3.635 0.294) 3.699 6.141 ( -0.802 1.997 -0.059) 2.153 6.196 ( 1.719 -0.821 1.481) 2.413 6.271 ( 0.247 -0.568 -2.867) 2.933 6.332 ( 0.275 0.596 0.102) 0.664 6.373 ( -0.223 -1.326 -1.091) 1.732 6.393 ( 1.133 -0.537 -7.376) 7.482 6.427 ( 0.678 1.816 -1.797) 2.643 6.448 ( 0.154 0.304 -1.881) 1.911 6.487 ( -0.894 0.249 -2.703) 2.857 6.493 ( 0.120 -1.009 -5.156) 5.255 6.532 ( 2.095 -0.904 -2.308) 3.245 6.540 ( -0.938 0.312 -1.700) 1.966 6.566 ( -2.655 0.479 0.211) 2.706 6.596 ( -1.578 1.097 -0.332) 1.950 6.634 ( 0.415 -0.752 0.485) 0.987 6.660 ( 1.867 2.481 1.741) 3.560 6.695 ( 0.662 -0.548 1.577) 1.796 6.763 ( -2.096 2.565 -0.886) 3.429 6.833 ( -0.099 1.401 2.967) 3.283 6.921 ( -0.404 -4.335 0.745) 4.417 6.974 ( -0.846 -0.587 0.794) 1.300 7.016 ( -3.877 -0.139 1.623) 4.205 7.051 ( -2.377 0.090 0.002) 2.379 7.118 ( -0.675 0.280 1.387) 1.568 7.163 ( -1.901 0.376 -0.716) 2.066 7.181 ( -0.579 1.437 0.736) 1.715 7.194 ( -1.320 -0.768 0.003) 1.527 7.227 ( 4.732 0.128 0.940) 4.827 7.236 ( 1.710 -0.128 0.607) 1.819 7.264 ( 4.760 -2.862 -2.316) 6.018 7.290 ( -2.200 3.373 -6.060) 7.276 7.376 ( -3.673 5.763 -0.619) 6.862 7.396 ( -2.949 -1.735 -5.787) 6.723 7.416 ( 2.036 3.693 -2.573) 4.940 7.462 ( 4.348 -1.450 -0.926) 4.676 7.518 ( -10.934 -1.303 -4.600) 11.933 7.559 ( 1.424 -1.139 -3.288) 3.760 7.615 ( -5.449 -4.213 -2.073) 7.193 7.667 ( -3.880 -2.049 -3.638) 5.700 7.801 ( -3.192 0.230 0.382) 3.223 7.836 ( 2.912 1.210 -1.341) 3.427 7.875 ( -1.434 2.049 1.401) 2.867 7.985 ( -2.217 6.548 -7.197) 9.980 8.044 ( 4.897 -2.009 0.607) 5.327 8.143 ( 2.593 -2.897 6.311) 7.412 8.294 ( 7.522 -7.114 2.882) 10.747 8.369 ( -1.076 -7.473 -8.415) 11.305 8.551 ( -0.567 4.111 15.624) 16.165 8.740 ( 4.242 3.148 8.740) 10.212 8.821 ( 1.573 -0.686 8.534) 8.705 9.032 ( 6.569 -3.664 -2.313) 7.870 9.152 ( 7.074 10.925 -5.349) 14.072 9.264 ( -12.058 3.929 8.686) 15.371 9.350 ( 7.964 -3.662 -7.982) 11.855 9.455 ( -5.869 -2.234 2.315) 6.693 9.617 ( -12.414 14.919 -6.190) 20.371 10.000 ( -9.788 -15.464 -9.455) 20.599 ======================= Grid point 62 (38/68) ======================= q-point: ( 0.38 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( -2.556 8.332 15.918) 18.148 1.995 ( 3.526 1.508 -0.863) 3.930 2.034 ( 1.680 1.376 0.455) 2.218 2.183 ( -5.161 -6.186 9.006) 12.084 2.264 ( 2.695 -1.509 2.236) 3.813 2.296 ( 1.409 -1.745 3.432) 4.099 2.396 ( -0.184 -2.697 0.413) 2.735 2.444 ( -4.901 0.305 -1.361) 5.096 2.590 ( -3.977 0.577 -5.189) 6.563 2.635 ( -12.493 15.577 24.688) 31.752 2.682 ( -0.981 0.487 -9.324) 9.388 2.904 ( 0.294 15.279 1.024) 15.316 3.129 ( -5.132 -15.894 9.727) 19.328 3.179 ( 0.284 2.201 -2.217) 3.137 3.253 ( 2.593 -16.173 -4.509) 16.989 3.561 ( 3.646 -15.866 -11.339) 19.839 3.839 ( 8.273 9.609 -15.123) 19.735 3.971 ( 7.244 -1.201 -17.639) 19.106 4.125 ( -7.841 12.982 4.479) 15.814 4.290 ( -1.333 -2.691 -0.035) 3.003 4.424 ( -2.735 -1.016 3.136) 4.283 4.498 ( 0.114 -2.861 2.434) 3.758 4.551 ( 3.838 4.272 -6.213) 8.461 4.601 ( 0.568 -1.271 -3.450) 3.721 4.644 ( 5.220 -1.252 -6.952) 8.783 4.777 ( 5.160 -2.867 -10.045) 11.651 4.915 ( 0.592 1.590 0.717) 1.842 5.042 ( -0.740 -3.727 4.864) 6.172 5.204 ( 1.291 4.279 -3.658) 5.775 5.288 ( -0.751 1.630 1.750) 2.507 5.435 ( 2.296 -0.191 -1.212) 2.603 5.504 ( 0.103 0.987 -2.192) 2.406 5.629 ( -1.788 -7.128 3.909) 8.324 5.829 ( 4.222 -0.775 1.599) 4.580 5.913 ( 1.021 2.045 -0.127) 2.290 5.996 ( -3.258 -0.831 1.465) 3.668 6.091 ( -3.620 5.921 -2.158) 7.268 6.187 ( -3.190 -1.734 -2.654) 4.497 6.264 ( 0.609 -0.291 1.090) 1.282 6.315 ( -1.817 -2.428 -2.198) 3.745 6.373 ( 2.200 1.020 -1.991) 3.138 6.385 ( 2.499 -0.313 -0.836) 2.653 6.420 ( -0.714 1.973 -2.162) 3.013 6.457 ( 1.845 1.873 -1.219) 2.898 6.467 ( 0.869 -1.809 -3.917) 4.401 6.477 ( 1.552 0.189 -2.365) 2.835 6.509 ( -0.177 -1.206 -1.850) 2.216 6.541 ( 1.468 -1.183 -0.995) 2.131 6.578 ( 3.761 0.390 -5.777) 6.904 6.587 ( -0.665 -0.041 1.533) 1.672 6.633 ( -1.057 0.058 0.256) 1.089 6.678 ( -2.858 0.420 -0.756) 2.986 6.710 ( 0.320 -0.257 1.507) 1.562 6.724 ( -1.435 -0.211 -1.168) 1.862 6.827 ( -2.530 -0.944 1.392) 3.038 6.891 ( -8.541 1.021 2.491) 8.955 6.912 ( -3.798 -3.001 0.648) 4.884 6.917 ( -4.128 1.086 0.493) 4.297 6.979 ( -4.777 0.916 -3.668) 6.092 7.042 ( -4.683 1.930 -0.413) 5.083 7.077 ( -6.418 0.868 0.167) 6.479 7.111 ( -4.986 -1.257 -2.232) 5.606 7.115 ( -1.863 1.781 -1.102) 2.803 7.165 ( -4.040 2.493 -3.240) 5.748 7.225 ( -3.063 -0.045 -4.981) 5.848 7.236 ( -5.424 0.449 2.155) 5.853 7.285 ( -1.531 1.757 -2.984) 3.786 7.325 ( -3.889 0.664 -1.876) 4.369 7.358 ( 0.255 5.067 -3.453) 6.137 7.388 ( 2.236 -1.002 -6.609) 7.048 7.432 ( 4.621 0.143 -1.602) 4.893 7.450 ( -0.043 -3.275 -1.775) 3.725 7.522 ( -2.989 -0.208 -0.938) 3.139 7.574 ( 1.187 -2.318 -1.825) 3.180 7.658 ( 2.843 -2.142 -3.395) 4.919 7.744 ( -3.383 0.709 -4.668) 5.808 7.846 ( 1.453 1.872 1.037) 2.586 7.863 ( 0.938 0.795 2.267) 2.579 7.939 ( 2.852 3.932 -1.171) 4.996 8.107 ( -0.673 -6.591 -1.059) 6.709 8.200 ( 3.915 -3.062 -4.668) 6.818 8.271 ( -0.298 -8.027 0.842) 8.076 8.535 ( 8.428 -6.294 6.391) 12.308 8.624 ( -5.465 7.853 19.293) 21.535 8.797 ( -10.184 -3.733 20.281) 22.999 8.961 ( -19.078 1.435 11.223) 22.180 9.043 ( 11.828 11.405 8.894) 18.684 9.161 ( -3.716 19.994 -9.493) 22.443 9.241 ( 6.513 -6.128 8.887) 12.607 9.429 ( 3.981 -0.742 4.262) 5.879 9.472 ( 10.472 -3.298 -11.156) 15.652 9.533 ( 4.674 -1.444 -6.035) 7.769 9.842 ( 6.884 -9.231 -18.925) 22.153 ======================= Grid point 63 (39/68) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.897 ( -9.486 8.411 15.057) 19.684 1.946 ( -5.139 1.627 -4.345) 6.924 2.042 ( -0.513 -0.420 -0.487) 0.823 2.140 ( -5.529 -6.538 8.088) 11.779 2.214 ( -11.041 3.955 -4.120) 12.431 2.250 ( -5.022 -3.986 6.755) 9.313 2.351 ( -2.961 -0.142 -4.736) 5.587 2.366 ( -2.347 -1.393 -1.874) 3.311 2.481 ( -2.680 0.763 -6.260) 6.852 2.568 ( -2.460 -0.465 -11.493) 11.763 2.644 ( -6.960 14.145 25.334) 29.838 2.889 ( -2.300 15.831 0.839) 16.019 3.122 ( -3.583 -19.398 13.915) 24.140 3.184 ( 2.633 5.989 -4.777) 8.100 3.258 ( 1.442 -16.964 -5.485) 17.887 3.559 ( 4.070 -14.419 -10.579) 18.341 3.875 ( 6.428 8.608 -15.783) 19.093 3.969 ( 4.570 3.518 -14.767) 15.853 4.054 ( -2.027 9.937 3.609) 10.765 4.236 ( -2.270 -3.948 -0.129) 4.557 4.440 ( 0.407 0.988 1.514) 1.853 4.509 ( -0.635 -4.423 1.571) 4.736 4.595 ( 4.492 2.523 -8.246) 9.723 4.611 ( 2.908 0.274 -3.095) 4.256 4.708 ( 5.561 -1.997 -8.846) 10.638 4.799 ( 4.826 -1.213 -7.140) 8.703 4.960 ( 3.058 -0.760 -0.241) 3.160 5.078 ( 0.008 1.124 6.236) 6.336 5.203 ( 0.268 5.008 -1.158) 5.147 5.274 ( -0.644 0.105 1.462) 1.601 5.455 ( 0.682 -1.080 -2.910) 3.178 5.520 ( 0.645 -4.196 2.546) 4.950 5.572 ( -3.971 -3.819 1.101) 5.618 5.862 ( -8.772 1.448 0.099) 8.891 5.932 ( 0.188 2.453 -1.643) 2.958 5.940 ( 3.771 -0.204 1.727) 4.152 6.036 ( 1.323 1.051 -1.902) 2.544 6.114 ( -2.216 -1.597 -1.230) 2.995 6.270 ( -0.393 0.155 0.829) 0.930 6.303 ( 0.322 -1.244 0.353) 1.333 6.373 ( -0.519 2.020 -2.714) 3.423 6.406 ( 1.650 0.885 -2.072) 2.793 6.442 ( -0.877 -1.418 -3.899) 4.241 6.459 ( 3.039 -0.551 -1.668) 3.510 6.479 ( 0.959 -0.598 -2.636) 2.868 6.486 ( 0.733 -0.087 -3.014) 3.103 6.525 ( 2.076 -0.102 -1.186) 2.393 6.548 ( -2.670 -0.133 -1.234) 2.944 6.576 ( 0.546 0.217 -0.478) 0.758 6.580 ( -1.921 1.057 -1.820) 2.850 6.602 ( -2.024 1.269 -2.000) 3.115 6.610 ( 0.249 -0.832 -1.073) 1.380 6.672 ( -2.109 0.271 -1.489) 2.596 6.700 ( -1.938 -0.546 0.280) 2.033 6.725 ( -2.920 0.871 -1.493) 3.393 6.770 ( -3.322 1.253 0.050) 3.551 6.812 ( -2.847 -2.409 -0.079) 3.730 6.847 ( -3.974 -0.154 -1.923) 4.417 6.880 ( -3.454 -2.953 -1.668) 4.840 6.957 ( -6.057 1.581 1.142) 6.363 6.990 ( -2.246 0.618 -1.075) 2.566 7.026 ( -3.522 -1.551 0.739) 3.919 7.059 ( -1.948 0.477 -2.294) 3.047 7.077 ( -5.748 1.410 0.768) 5.968 7.134 ( -1.366 0.289 -1.366) 1.953 7.172 ( 0.547 5.085 -5.873) 7.788 7.237 ( -0.476 3.123 -6.614) 7.329 7.295 ( 1.842 2.477 -0.293) 3.100 7.331 ( 1.172 4.802 1.886) 5.290 7.349 ( -0.529 -1.364 -7.340) 7.484 7.395 ( 3.115 -3.609 -9.682) 10.792 7.480 ( -1.198 -0.561 0.539) 1.428 7.576 ( -0.494 -1.065 1.682) 2.052 7.593 ( 3.320 -4.113 -5.015) 7.286 7.658 ( 1.899 -1.315 -2.413) 3.340 7.692 ( 2.104 -1.346 -3.234) 4.086 7.914 ( 0.711 3.198 0.237) 3.285 7.969 ( 6.719 -0.327 6.528) 9.373 8.036 ( 6.344 1.094 7.911) 10.199 8.074 ( -0.716 -7.181 -1.982) 7.484 8.196 ( -1.766 -5.680 -0.888) 6.014 8.308 ( 1.655 5.193 1.475) 5.646 8.560 ( -6.341 3.112 9.075) 11.500 8.665 ( -11.855 -2.969 14.923) 19.289 8.749 ( -4.947 -3.910 15.590) 16.817 8.773 ( -6.158 -4.626 16.866) 18.542 8.974 ( -3.880 21.303 -13.772) 25.662 9.250 ( -0.845 1.594 7.602) 7.813 9.389 ( 1.504 -5.593 -9.904) 11.473 9.449 ( 6.624 3.765 4.293) 8.746 9.660 ( 11.274 -5.048 5.826) 13.657 9.732 ( 15.811 -2.816 -6.910) 17.484 9.973 ( 15.538 -0.170 -15.674) 22.071 ======================= Grid point 64 (40/68) ======================= q-point: (-0.38 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( -15.307 1.036 -5.154) 16.185 1.765 ( -14.962 8.534 16.403) 23.785 1.862 ( -17.585 0.648 -0.193) 17.598 2.041 ( -6.658 -3.406 10.692) 13.047 2.099 ( -4.888 -2.712 8.709) 10.349 2.202 ( -0.899 -4.605 -0.850) 4.768 2.283 ( -0.989 1.585 -3.239) 3.739 2.328 ( 0.181 -2.612 -2.637) 3.716 2.425 ( 1.613 1.073 -4.402) 4.809 2.449 ( -1.268 -0.143 -8.737) 8.830 2.628 ( -13.033 17.910 25.543) 33.809 2.841 ( -3.072 17.288 1.176) 17.598 3.159 ( -2.686 -18.803 11.342) 22.123 3.206 ( 2.839 4.926 -4.717) 7.388 3.241 ( 0.092 -18.913 -2.463) 19.073 3.570 ( 4.494 -13.807 -10.283) 17.792 3.872 ( 5.172 7.702 -16.344) 18.793 3.954 ( 4.399 3.026 -14.196) 15.167 4.092 ( 2.295 9.464 5.639) 11.253 4.224 ( 0.861 -1.164 0.202) 1.462 4.429 ( -0.807 1.361 -1.664) 2.296 4.509 ( -0.226 -5.111 0.770) 5.174 4.568 ( -0.121 -0.569 -8.953) 8.972 4.629 ( 1.454 0.663 -7.553) 7.720 4.749 ( 4.156 4.674 -1.438) 6.417 4.881 ( 6.123 -4.224 -4.445) 8.666 5.011 ( 2.136 -0.763 0.679) 2.368 5.122 ( -0.340 -0.132 7.248) 7.257 5.176 ( -2.784 6.150 1.943) 7.025 5.311 ( 2.556 0.660 -0.812) 2.762 5.425 ( -5.119 -3.026 1.853) 6.229 5.455 ( -0.997 -6.950 -1.499) 7.179 5.609 ( 0.628 0.600 1.463) 1.701 5.710 ( -1.511 -0.394 -4.386) 4.656 5.938 ( 0.753 5.974 -0.474) 6.040 5.975 ( -1.268 0.501 2.405) 2.764 6.065 ( -2.280 -1.851 -2.589) 3.915 6.094 ( 4.933 -0.676 -3.320) 5.985 6.259 ( -1.196 -0.631 0.979) 1.670 6.299 ( -1.143 -1.134 0.352) 1.648 6.330 ( -1.531 1.094 -1.344) 2.312 6.367 ( -2.922 -0.610 -1.008) 3.151 6.403 ( -1.392 0.567 -2.553) 2.962 6.443 ( -0.928 -0.220 -2.084) 2.292 6.455 ( -1.789 -0.226 0.578) 1.893 6.494 ( -1.004 1.535 -0.909) 2.047 6.510 ( -1.478 -0.265 1.246) 1.951 6.527 ( 3.096 0.426 -2.856) 4.233 6.548 ( 3.278 -0.588 -2.776) 4.335 6.565 ( -0.719 -0.255 0.054) 0.764 6.578 ( -0.986 -1.050 -0.508) 1.527 6.642 ( 0.928 1.914 -0.341) 2.154 6.665 ( 3.787 0.896 -2.342) 4.542 6.697 ( 0.801 0.503 -1.893) 2.116 6.711 ( 1.444 0.577 -1.581) 2.217 6.759 ( -1.625 1.186 -0.556) 2.087 6.778 ( 2.305 1.170 -3.641) 4.465 6.816 ( 0.409 -4.127 0.040) 4.148 6.831 ( 1.202 -3.919 -1.528) 4.375 6.868 ( -4.220 1.465 2.210) 4.984 6.916 ( -2.901 -1.597 0.352) 3.330 6.964 ( -2.534 1.454 1.450) 3.261 7.019 ( -0.005 -2.121 -0.362) 2.152 7.062 ( 1.958 2.632 -0.994) 3.428 7.114 ( 0.469 0.736 -2.401) 2.555 7.161 ( 1.234 3.409 -5.939) 6.958 7.196 ( 2.294 2.236 -7.056) 7.749 7.299 ( 1.516 -0.750 -6.645) 6.857 7.316 ( 0.719 6.074 -1.460) 6.289 7.370 ( 2.015 -1.069 -6.849) 7.219 7.430 ( 0.522 -2.587 2.038) 3.334 7.532 ( 3.075 -1.682 1.672) 3.883 7.565 ( 3.422 0.437 1.662) 3.829 7.610 ( 1.628 -2.673 -2.663) 4.109 7.635 ( -2.509 -3.477 -2.178) 4.810 7.746 ( 4.862 -1.807 0.362) 5.199 7.895 ( -0.250 -0.351 -0.095) 0.441 8.017 ( -2.991 -5.572 -1.131) 6.424 8.140 ( -0.261 -4.232 -1.110) 4.383 8.177 ( 4.234 3.715 9.715) 11.230 8.231 ( 3.385 1.409 3.972) 5.406 8.360 ( 2.396 6.803 1.119) 7.299 8.529 ( -3.575 6.949 9.949) 12.651 8.570 ( -8.149 -0.913 15.028) 17.120 8.711 ( -5.835 -1.016 12.689) 14.004 8.797 ( -0.713 -2.080 0.768) 2.329 8.837 ( -2.289 3.481 -5.499) 6.898 9.155 ( -3.881 -8.710 -13.451) 16.488 9.358 ( -0.450 -1.694 1.810) 2.519 9.632 ( 4.441 14.014 6.053) 15.898 9.900 ( 8.728 -7.212 4.431) 12.158 9.980 ( 15.182 -1.817 -7.664) 17.104 10.158 ( 13.308 0.972 -12.859) 18.531 ======================= Grid point 65 (41/68) ======================= q-point: (-0.25 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( -21.188 6.344 4.272) 22.526 1.537 ( -13.524 -10.999 6.429) 18.580 1.624 ( -15.290 12.034 21.168) 28.752 1.972 ( -10.265 -15.646 19.380) 26.940 2.107 ( 1.525 3.833 -1.561) 4.411 2.184 ( 0.112 6.298 2.931) 6.947 2.229 ( -0.599 -0.029 -5.785) 5.816 2.369 ( 3.310 -1.863 0.105) 3.800 2.449 ( 4.904 -0.313 0.241) 4.920 2.484 ( 3.987 1.075 1.357) 4.347 2.534 ( -13.617 19.871 26.843) 36.066 2.799 ( -1.935 18.196 1.573) 18.366 3.158 ( -5.547 -25.454 11.793) 28.597 3.226 ( 0.621 -14.777 -2.551) 15.008 3.230 ( 1.942 3.206 -3.841) 5.367 3.586 ( 4.717 -14.165 -11.072) 18.587 3.850 ( 4.451 7.925 -16.784) 19.087 3.935 ( 4.483 1.004 -15.969) 16.617 4.197 ( 2.996 8.879 7.012) 11.704 4.267 ( 3.563 1.024 -0.236) 3.714 4.413 ( 0.366 2.124 -2.286) 3.142 4.464 ( -0.256 1.062 -6.727) 6.815 4.570 ( 2.140 -4.031 2.039) 4.999 4.595 ( 0.133 1.211 -2.828) 3.079 4.827 ( 3.060 1.920 1.307) 3.841 4.935 ( 2.324 -4.707 -3.790) 6.475 5.063 ( 1.964 0.723 2.813) 3.506 5.136 ( -1.630 5.037 0.256) 5.300 5.164 ( -1.947 -1.715 8.166) 8.569 5.291 ( -1.603 -5.485 -2.379) 6.190 5.406 ( 1.087 2.038 0.442) 2.352 5.432 ( -1.392 -4.604 1.999) 5.209 5.576 ( -0.888 7.076 -2.622) 7.598 5.732 ( 3.925 -4.037 -6.124) 8.319 5.920 ( -3.869 1.724 -5.535) 6.970 5.932 ( -1.849 4.209 1.823) 4.946 6.035 ( 2.340 1.188 -0.958) 2.793 6.148 ( 2.946 -1.660 -3.354) 4.763 6.247 ( -0.093 -2.402 0.474) 2.450 6.270 ( -0.039 -1.562 -1.338) 2.057 6.327 ( -0.164 0.198 2.038) 2.054 6.354 ( 0.864 -0.623 4.872) 4.987 6.392 ( 0.907 0.600 1.355) 1.737 6.439 ( 0.898 0.681 -0.935) 1.465 6.449 ( 0.442 0.915 0.720) 1.245 6.495 ( 1.272 0.572 2.656) 3.000 6.518 ( 0.076 -0.410 0.666) 0.785 6.542 ( 1.337 0.554 -0.653) 1.588 6.565 ( 1.667 0.927 2.089) 2.829 6.583 ( 2.157 -1.343 1.163) 2.795 6.619 ( 2.228 -0.626 -2.551) 3.444 6.648 ( 0.631 -0.557 -1.006) 1.312 6.672 ( 0.114 0.287 -3.428) 3.442 6.693 ( 0.457 0.186 -3.224) 3.262 6.723 ( 0.962 0.675 -2.856) 3.088 6.759 ( 1.101 -0.631 -0.195) 1.284 6.785 ( -2.506 -0.006 1.072) 2.725 6.819 ( 3.979 -0.186 -4.945) 6.350 6.831 ( -0.088 -2.059 0.727) 2.185 6.859 ( 0.232 -2.340 -2.450) 3.396 6.909 ( -0.296 0.110 1.763) 1.791 6.947 ( -0.772 1.249 1.806) 2.328 7.027 ( 0.083 -0.109 0.254) 0.289 7.088 ( 0.634 1.678 -5.043) 5.353 7.136 ( 4.325 1.520 -2.157) 5.067 7.148 ( 2.353 2.979 -1.023) 3.932 7.227 ( 3.526 -0.348 -3.097) 4.706 7.296 ( 0.950 3.143 -1.797) 3.743 7.336 ( 2.924 2.995 -0.416) 4.206 7.377 ( 2.501 0.964 -5.149) 5.804 7.454 ( 1.910 -5.805 -0.177) 6.113 7.478 ( -5.070 2.692 -0.462) 5.759 7.528 ( -0.658 -1.240 1.960) 2.411 7.639 ( 0.296 -7.585 -0.186) 7.593 7.760 ( 1.844 -3.422 1.036) 4.023 7.870 ( 12.383 1.667 1.116) 12.545 7.931 ( -3.500 -4.240 0.836) 5.561 7.971 ( 4.093 -6.199 -1.990) 7.690 8.155 ( 4.530 -1.425 -0.602) 4.787 8.200 ( -3.512 8.777 1.576) 9.584 8.253 ( -3.289 -0.748 -0.304) 3.387 8.336 ( -6.029 7.508 2.761) 10.017 8.437 ( -12.852 -0.045 9.673) 16.085 8.551 ( -2.426 3.212 -1.693) 4.367 8.699 ( -1.227 13.536 -5.759) 14.761 8.743 ( 0.913 -4.189 4.084) 5.921 8.942 ( 1.787 -7.583 -5.787) 9.705 9.006 ( 4.352 -8.996 -0.076) 9.994 9.386 ( 1.183 -1.958 6.711) 7.090 9.677 ( -2.482 16.476 0.871) 16.684 10.006 ( 0.455 -11.832 -0.452) 11.850 10.243 ( 16.631 1.501 -6.973) 18.096 10.297 ( 9.521 1.170 -11.246) 14.782 ======================= Grid point 66 (42/68) ======================= q-point: (-0.12 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( -10.131 11.977 18.944) 24.596 1.438 ( -4.327 -18.524 15.049) 24.256 1.524 ( -11.047 15.941 24.167) 30.986 1.943 ( -6.806 -17.383 20.196) 27.502 2.128 ( 3.838 0.106 -2.759) 4.728 2.214 ( 2.979 -0.817 -0.971) 3.238 2.278 ( 3.190 13.034 6.740) 15.017 2.427 ( -7.295 15.251 21.964) 27.717 2.470 ( -2.818 10.814 14.660) 18.434 2.579 ( 5.082 -3.568 3.305) 7.034 2.621 ( 6.211 -2.394 1.717) 6.874 2.793 ( 0.043 17.862 1.806) 17.953 3.126 ( -7.766 -29.814 17.130) 35.251 3.210 ( -0.870 -20.899 0.222) 20.919 3.241 ( 3.590 11.842 -9.863) 15.824 3.595 ( 4.768 -14.810 -12.502) 19.959 3.810 ( 3.827 8.294 -16.943) 19.248 3.907 ( 4.825 -0.493 -17.353) 18.018 4.275 ( 0.186 7.578 5.343) 9.274 4.352 ( 5.177 2.159 -2.174) 6.016 4.406 ( 2.718 -0.742 -3.757) 4.697 4.470 ( 1.443 7.635 0.759) 7.807 4.567 ( 0.021 1.219 -0.513) 1.323 4.674 ( 2.674 -5.853 7.405) 9.810 4.848 ( -2.615 -2.457 2.084) 4.149 4.946 ( 1.308 0.671 -2.169) 2.620 5.095 ( 0.403 4.191 -2.189) 4.745 5.121 ( -2.238 0.852 5.761) 6.239 5.158 ( -2.538 -0.986 4.417) 5.189 5.266 ( 0.478 -7.173 -2.820) 7.722 5.406 ( -2.057 1.142 2.374) 3.342 5.453 ( 1.153 -3.759 3.888) 5.530 5.571 ( 3.620 7.911 -6.073) 10.610 5.746 ( 2.700 -3.825 -7.603) 8.930 5.796 ( -3.504 2.849 -6.915) 8.259 5.925 ( 0.625 2.890 1.066) 3.143 6.093 ( 3.241 2.379 -2.024) 4.502 6.167 ( 1.645 -2.928 -2.395) 4.125 6.280 ( 2.726 -0.719 -0.047) 2.820 6.308 ( 4.029 -2.320 1.234) 4.810 6.362 ( 1.422 0.124 2.848) 3.185 6.410 ( 1.750 0.517 0.931) 2.048 6.434 ( 0.982 1.225 1.804) 2.391 6.455 ( 2.571 0.082 2.164) 3.361 6.475 ( 1.350 -0.057 0.195) 1.366 6.513 ( 1.082 -0.844 0.126) 1.378 6.562 ( 2.185 -0.589 1.819) 2.904 6.564 ( 0.251 0.559 -5.386) 5.421 6.605 ( -1.260 0.957 0.294) 1.610 6.616 ( -1.057 0.887 -0.454) 1.453 6.631 ( 1.246 -1.554 -0.398) 2.031 6.654 ( 2.871 -0.689 2.190) 3.676 6.675 ( 0.557 1.923 -1.579) 2.550 6.691 ( 0.634 -1.009 0.730) 1.397 6.704 ( -0.078 -0.727 -5.152) 5.203 6.745 ( -2.023 1.215 2.683) 3.573 6.783 ( -0.296 -3.129 2.929) 4.296 6.831 ( 0.714 -0.830 -1.013) 1.492 6.847 ( 4.291 0.734 -3.112) 5.351 6.869 ( 1.402 -0.254 2.001) 2.457 6.898 ( -0.186 1.591 -0.402) 1.652 6.959 ( 0.569 0.671 3.139) 3.260 7.031 ( -0.369 -0.532 3.370) 3.432 7.064 ( 1.801 -0.898 -5.182) 5.559 7.184 ( 2.210 2.541 -1.588) 3.724 7.224 ( 2.081 1.325 2.021) 3.189 7.290 ( 3.804 5.397 -2.023) 6.906 7.305 ( 2.993 4.649 0.004) 5.529 7.350 ( -0.988 0.122 -5.100) 5.197 7.404 ( 0.723 -1.091 2.044) 2.427 7.460 ( 4.261 3.240 -3.271) 6.274 7.499 ( 2.518 -2.732 2.889) 4.706 7.556 ( 1.322 -8.391 0.253) 8.498 7.649 ( 2.017 -1.973 1.100) 3.028 7.806 ( 0.990 -2.728 1.368) 3.208 7.867 ( -1.588 -6.989 -0.026) 7.167 7.923 ( -2.918 -2.900 -0.704) 4.173 8.081 ( -7.032 6.048 0.843) 9.313 8.140 ( -3.758 1.140 -3.737) 5.421 8.173 ( 6.922 4.870 -2.495) 8.824 8.211 ( -6.672 4.462 3.016) 8.574 8.239 ( 0.675 -2.090 -5.841) 6.240 8.335 ( 2.151 -5.454 1.875) 6.156 8.455 ( -1.967 0.946 -6.384) 6.747 8.544 ( -5.014 0.150 -7.668) 9.163 8.808 ( 0.182 -8.078 -13.937) 16.110 8.879 ( 3.956 5.378 2.917) 7.286 9.197 ( 4.438 9.257 10.372) 14.594 9.509 ( 0.221 0.463 6.858) 6.877 9.566 ( -3.799 6.913 0.287) 7.893 9.910 ( -7.514 -13.893 -7.302) 17.401 10.342 ( 1.995 5.114 -9.009) 10.549 10.477 ( 10.173 -2.559 -6.880) 12.545 ======================= Grid point 75 (43/68) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( 0.885 0.000 20.131) 20.150 1.862 ( -5.413 0.000 26.786) 27.327 2.103 ( -4.350 0.000 9.317) 10.282 2.115 ( 5.200 0.000 -3.767) 6.420 2.264 ( -0.520 0.000 5.334) 5.360 2.375 ( 6.432 0.000 -0.944) 6.501 2.483 ( 6.761 0.000 -1.737) 6.981 2.659 ( -3.427 0.000 13.596) 14.021 2.674 ( -3.091 0.000 16.802) 17.084 2.778 ( 3.157 0.000 -15.919) 16.229 2.793 ( 0.820 0.000 2.395) 2.532 2.817 ( 0.575 0.000 2.618) 2.680 3.109 ( -9.667 0.000 38.354) 39.554 3.319 ( 2.650 0.000 -7.641) 8.087 3.324 ( 1.701 0.000 -6.542) 6.760 3.451 ( 7.635 0.000 -21.264) 22.593 3.491 ( 6.344 0.000 -17.647) 18.753 4.161 ( -0.322 0.000 6.922) 6.930 4.190 ( -6.255 0.000 15.081) 16.327 4.278 ( 4.307 0.000 -4.966) 6.573 4.435 ( 0.759 0.000 0.774) 1.084 4.493 ( 3.921 0.000 -0.040) 3.921 4.505 ( -0.811 0.000 -1.568) 1.765 4.640 ( -7.617 0.000 -5.887) 9.627 4.938 ( -1.277 0.000 -0.433) 1.349 4.974 ( -3.196 0.000 7.531) 8.181 5.084 ( -3.464 0.000 4.699) 5.838 5.190 ( -4.619 0.000 3.886) 6.036 5.284 ( -1.463 0.000 8.758) 8.879 5.348 ( 2.593 0.000 -3.373) 4.254 5.359 ( 2.230 0.000 -4.270) 4.817 5.415 ( 3.446 0.000 -6.292) 7.174 5.480 ( 2.488 0.000 0.143) 2.492 5.611 ( 2.933 0.000 -6.284) 6.935 5.741 ( 2.364 0.000 1.291) 2.693 5.858 ( 0.057 0.000 2.484) 2.485 6.102 ( 0.910 0.000 -4.047) 4.148 6.128 ( 0.297 0.000 -1.650) 1.677 6.142 ( 2.998 0.000 -16.558) 16.827 6.283 ( -2.819 0.000 0.365) 2.843 6.350 ( 1.073 0.000 -5.106) 5.218 6.360 ( -0.427 0.000 -1.250) 1.321 6.464 ( -0.453 0.000 -1.160) 1.245 6.467 ( 2.534 0.000 -3.802) 4.569 6.491 ( -0.868 0.000 -1.441) 1.682 6.507 ( -0.342 0.000 1.085) 1.138 6.557 ( 1.525 0.000 0.147) 1.532 6.605 ( -0.808 0.000 1.145) 1.401 6.607 ( -2.625 0.000 2.561) 3.667 6.614 ( -0.949 0.000 1.443) 1.727 6.646 ( 1.707 0.000 1.724) 2.426 6.674 ( -4.947 0.000 0.230) 4.952 6.676 ( 9.436 0.000 0.323) 9.441 6.726 ( 1.206 0.000 -0.266) 1.235 6.747 ( -1.432 0.000 1.593) 2.142 6.822 ( 3.138 0.000 -2.983) 4.330 6.822 ( 5.091 0.000 -0.593) 5.126 6.862 ( -1.697 0.000 2.405) 2.944 6.882 ( 4.192 0.000 -3.855) 5.695 6.922 ( 2.929 0.000 0.329) 2.947 6.985 ( 3.915 0.000 1.377) 4.150 7.073 ( 1.806 0.000 2.516) 3.097 7.120 ( 4.355 0.000 -4.005) 5.916 7.133 ( 1.678 0.000 1.968) 2.586 7.166 ( 1.615 0.000 2.845) 3.272 7.238 ( 0.160 0.000 0.352) 0.387 7.254 ( 1.980 0.000 2.513) 3.200 7.419 ( -0.889 0.000 12.071) 12.104 7.442 ( 6.132 0.000 1.568) 6.330 7.473 ( 1.614 0.000 0.716) 1.766 7.536 ( -2.957 0.000 2.039) 3.592 7.558 ( 4.059 0.000 4.602) 6.137 7.661 ( -2.812 0.000 -3.467) 4.464 7.697 ( -6.323 0.000 2.473) 6.789 7.821 ( 0.329 0.000 -4.353) 4.366 7.862 ( -0.918 0.000 -1.209) 1.518 7.881 ( -6.114 0.000 0.875) 6.176 7.948 ( -5.528 0.000 -2.982) 6.281 7.989 ( -6.854 0.000 -5.538) 8.811 8.062 ( 3.182 0.000 -0.529) 3.226 8.084 ( 12.681 0.000 -4.237) 13.370 8.110 ( -0.769 0.000 2.376) 2.497 8.189 ( 9.171 0.000 -1.662) 9.320 8.410 ( -9.861 0.000 -4.608) 10.884 8.596 ( 11.166 0.000 -10.811) 15.542 8.655 ( -8.923 0.000 -5.594) 10.531 8.925 ( 0.843 0.000 -4.354) 4.435 9.051 ( 7.187 0.000 13.274) 15.094 9.313 ( 1.922 0.000 6.946) 7.207 9.598 ( -13.888 0.000 -14.223) 19.879 9.695 ( -10.709 0.000 -11.105) 15.427 10.079 ( -2.144 0.000 8.196) 8.472 10.537 ( 0.295 0.000 -3.327) 3.340 ======================= Grid point 76 (44/68) ======================= q-point: ( 0.12 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( 7.500 0.000 11.527) 13.752 1.963 ( -3.313 0.000 22.226) 22.472 2.055 ( -5.369 0.000 9.163) 10.620 2.173 ( 0.950 0.000 1.095) 1.450 2.240 ( -0.656 0.000 -6.138) 6.173 2.439 ( 0.836 0.000 -2.075) 2.237 2.554 ( 2.952 0.000 -5.543) 6.280 2.690 ( -2.481 0.000 9.637) 9.951 2.725 ( 1.967 0.000 -13.464) 13.607 2.733 ( -2.563 0.000 12.995) 13.245 2.759 ( -5.388 0.000 3.388) 6.365 2.789 ( -3.350 0.000 0.779) 3.439 3.173 ( -10.187 0.000 33.342) 34.863 3.318 ( 2.246 0.000 -5.839) 6.256 3.322 ( 3.177 0.000 -7.672) 8.304 3.457 ( 8.390 0.000 -22.140) 23.676 3.500 ( 7.530 0.000 -18.546) 20.016 4.142 ( -9.065 0.000 14.281) 16.915 4.167 ( -5.474 0.000 8.745) 10.317 4.311 ( 4.166 0.000 -9.037) 9.952 4.414 ( -3.094 0.000 -1.615) 3.490 4.454 ( -2.255 0.000 -0.392) 2.289 4.462 ( -5.453 0.000 -4.115) 6.832 4.546 ( 2.382 0.000 -2.483) 3.441 4.891 ( -6.799 0.000 3.100) 7.472 4.912 ( -7.302 0.000 5.453) 9.114 4.968 ( -6.689 0.000 0.523) 6.709 5.125 ( -3.938 0.000 3.069) 4.993 5.313 ( -2.152 0.000 3.661) 4.247 5.342 ( -1.388 0.000 3.933) 4.171 5.349 ( 0.660 0.000 -1.839) 1.953 5.423 ( 1.847 0.000 -6.169) 6.440 5.565 ( 6.437 0.000 -2.507) 6.908 5.710 ( 7.182 0.000 -1.135) 7.271 5.806 ( 3.246 0.000 0.448) 3.277 5.921 ( 3.482 0.000 3.214) 4.739 6.107 ( 3.511 0.000 -5.679) 6.676 6.122 ( 2.106 0.000 -5.370) 5.769 6.128 ( 5.489 0.000 -11.697) 12.921 6.261 ( -0.892 0.000 2.663) 2.808 6.351 ( 1.898 0.000 -3.479) 3.963 6.358 ( 0.871 0.000 -0.001) 0.871 6.422 ( -3.007 0.000 -2.045) 3.637 6.438 ( -1.987 0.000 0.832) 2.154 6.475 ( -1.238 0.000 -1.358) 1.838 6.476 ( 0.454 0.000 -3.189) 3.221 6.548 ( -2.896 0.000 -0.594) 2.957 6.551 ( -4.495 0.000 0.420) 4.514 6.580 ( -1.840 0.000 1.392) 2.307 6.616 ( 1.014 0.000 0.317) 1.062 6.617 ( 0.539 0.000 0.712) 0.894 6.651 ( -0.299 0.000 0.491) 0.575 6.727 ( -1.089 0.000 1.593) 1.930 6.801 ( -1.963 0.000 4.323) 4.748 6.803 ( 2.317 0.000 0.216) 2.327 6.914 ( 5.238 0.000 -3.057) 6.064 6.920 ( 8.797 0.000 -5.174) 10.206 6.956 ( 11.548 0.000 -2.289) 11.773 6.965 ( 7.544 0.000 -6.603) 10.025 7.034 ( 8.540 0.000 -2.545) 8.911 7.065 ( 2.633 0.000 -0.809) 2.755 7.074 ( -0.886 0.000 -0.999) 1.335 7.146 ( -0.729 0.000 -1.213) 1.416 7.146 ( -1.058 0.000 -0.739) 1.291 7.182 ( -1.602 0.000 -4.347) 4.633 7.237 ( -6.117 0.000 -3.478) 7.037 7.253 ( 3.737 0.000 -0.995) 3.867 7.362 ( -2.449 0.000 2.184) 3.281 7.396 ( -3.426 0.000 2.322) 4.139 7.494 ( -8.111 0.000 -2.354) 8.445 7.495 ( -0.894 0.000 7.771) 7.822 7.580 ( -3.943 0.000 2.093) 4.464 7.679 ( -9.351 0.000 -6.338) 11.296 7.729 ( 6.030 0.000 -1.474) 6.208 7.768 ( -5.972 0.000 -1.003) 6.056 7.777 ( 2.399 0.000 -2.822) 3.704 7.808 ( -3.812 0.000 -0.298) 3.823 7.844 ( 0.006 0.000 1.139) 1.139 7.891 ( -3.213 0.000 2.715) 4.207 8.131 ( 6.329 0.000 5.377) 8.305 8.153 ( -0.708 0.000 -1.132) 1.335 8.224 ( 5.736 0.000 3.099) 6.520 8.419 ( 18.292 0.000 -3.033) 18.541 8.456 ( 14.791 0.000 -0.204) 14.792 8.549 ( 0.449 0.000 3.017) 3.050 8.712 ( 4.205 0.000 -4.360) 6.058 8.910 ( 5.412 0.000 -14.474) 15.452 9.168 ( -12.380 0.000 -5.964) 13.741 9.256 ( -3.857 0.000 10.805) 11.473 9.363 ( -7.460 0.000 4.965) 8.961 9.450 ( -2.631 0.000 1.086) 2.847 9.973 ( -14.164 0.000 7.027) 15.811 10.384 ( -12.941 0.000 -2.872) 13.256 ======================= Grid point 77 (45/68) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( 6.947 0.000 2.852) 7.510 1.983 ( -1.498 0.000 4.869) 5.094 2.104 ( -2.959 0.000 19.861) 20.080 2.138 ( -1.735 0.000 -0.457) 1.795 2.230 ( 4.658 0.000 -9.487) 10.569 2.379 ( -4.715 0.000 -2.724) 5.445 2.522 ( -1.111 0.000 -7.836) 7.914 2.597 ( -6.541 0.000 -4.167) 7.756 2.606 ( -7.793 0.000 -2.997) 8.350 2.718 ( 4.474 0.000 -10.072) 11.021 2.778 ( -1.604 0.000 8.647) 8.794 2.800 ( -2.781 0.000 15.375) 15.624 3.169 ( -12.974 0.000 30.120) 32.795 3.331 ( 3.616 0.000 -6.808) 7.708 3.337 ( 4.177 0.000 -8.410) 9.390 3.460 ( 7.798 0.000 -21.586) 22.951 3.517 ( 8.212 0.000 -20.168) 21.776 4.054 ( -9.272 0.000 12.744) 15.760 4.064 ( -9.805 0.000 7.059) 12.081 4.325 ( 5.238 0.000 -12.378) 13.441 4.350 ( -0.604 0.000 -2.601) 2.670 4.393 ( 0.930 0.000 -4.895) 4.982 4.402 ( -2.651 0.000 -2.418) 3.588 4.572 ( 2.714 0.000 -2.451) 3.657 4.708 ( -9.970 0.000 2.591) 10.301 4.789 ( -7.708 0.000 2.702) 8.168 4.927 ( -0.633 0.000 1.824) 1.931 5.093 ( -1.688 0.000 3.280) 3.689 5.240 ( -2.691 0.000 -3.645) 4.531 5.348 ( 0.997 0.000 -2.444) 2.640 5.403 ( -1.157 0.000 12.780) 12.833 5.423 ( 1.572 0.000 -2.940) 3.334 5.672 ( 6.678 0.000 -3.858) 7.712 5.806 ( 2.110 0.000 1.384) 2.524 5.861 ( 1.625 0.000 2.148) 2.693 6.005 ( 2.821 0.000 2.504) 3.772 6.103 ( -1.865 0.000 -1.845) 2.624 6.139 ( 3.017 0.000 -5.916) 6.641 6.178 ( 7.837 0.000 -14.192) 16.212 6.273 ( 0.258 0.000 2.260) 2.275 6.365 ( -0.109 0.000 -0.046) 0.119 6.374 ( 1.748 0.000 -0.962) 1.995 6.400 ( -0.958 0.000 0.972) 1.365 6.403 ( 1.015 0.000 0.707) 1.237 6.436 ( -2.764 0.000 -1.674) 3.232 6.457 ( -0.634 0.000 -1.147) 1.311 6.492 ( -0.144 0.000 -0.200) 0.246 6.521 ( 0.068 0.000 -1.556) 1.557 6.564 ( -1.012 0.000 4.283) 4.401 6.619 ( -0.543 0.000 -1.264) 1.376 6.626 ( -0.941 0.000 -0.433) 1.036 6.663 ( 0.617 0.000 -1.418) 1.547 6.717 ( -0.888 0.000 2.004) 2.192 6.799 ( -1.186 0.000 1.927) 2.262 6.819 ( -0.089 0.000 -0.138) 0.165 6.930 ( 0.084 0.000 -7.503) 7.503 6.972 ( 0.505 0.000 -7.054) 7.072 6.987 ( -3.116 0.000 -3.380) 4.597 7.038 ( -6.146 0.000 -5.818) 8.463 7.038 ( -1.582 0.000 -3.431) 3.778 7.044 ( 2.090 0.000 -4.945) 5.368 7.101 ( -3.425 0.000 -2.941) 4.514 7.102 ( 0.119 0.000 -5.448) 5.449 7.125 ( 0.690 0.000 0.669) 0.961 7.175 ( 3.785 0.000 -2.384) 4.473 7.185 ( 6.491 0.000 -4.917) 8.143 7.302 ( -5.851 0.000 -2.366) 6.312 7.310 ( 3.429 0.000 -3.867) 5.168 7.331 ( -5.601 0.000 -2.321) 6.063 7.372 ( -3.044 0.000 1.135) 3.249 7.435 ( -8.691 0.000 -3.279) 9.289 7.492 ( -1.202 0.000 -0.813) 1.451 7.567 ( -0.655 0.000 1.774) 1.891 7.627 ( -6.244 0.000 -0.989) 6.322 7.657 ( -4.060 0.000 -4.007) 5.704 7.721 ( -1.303 0.000 4.020) 4.225 7.808 ( 1.302 0.000 1.780) 2.205 7.869 ( -0.476 0.000 5.959) 5.978 7.880 ( -0.877 0.000 2.739) 2.876 8.138 ( 1.337 0.000 1.033) 1.690 8.447 ( 17.093 0.000 4.261) 17.616 8.522 ( 0.615 0.000 -5.077) 5.114 8.549 ( -2.415 0.000 6.575) 7.004 8.606 ( 11.600 0.000 3.456) 12.104 8.644 ( -5.162 0.000 -0.524) 5.188 8.747 ( 4.066 0.000 8.803) 9.696 9.010 ( 16.270 0.000 -21.687) 27.111 9.013 ( 15.097 0.000 -6.679) 16.509 9.290 ( 2.295 0.000 2.631) 3.491 9.315 ( -5.550 0.000 20.149) 20.900 9.480 ( -4.178 0.000 11.735) 12.456 9.664 ( -19.814 0.000 5.641) 20.602 10.038 ( -18.271 0.000 -5.795) 19.168 ======================= Grid point 78 (46/68) ======================= q-point: ( 0.38 0.00 -0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.929 ( -3.407 0.000 -4.590) 5.716 2.012 ( 1.584 0.000 0.849) 1.798 2.153 ( -5.497 0.000 16.920) 17.790 2.173 ( 3.149 0.000 -6.298) 7.041 2.252 ( 2.552 0.000 -6.291) 6.789 2.258 ( -5.472 0.000 -1.031) 5.568 2.416 ( -5.460 0.000 -0.710) 5.506 2.444 ( -4.766 0.000 -6.476) 8.041 2.460 ( -1.869 0.000 -10.909) 11.068 2.743 ( 5.506 0.000 -10.989) 12.291 2.802 ( -3.508 0.000 10.316) 10.896 2.826 ( -6.017 0.000 15.189) 16.337 3.130 ( -12.241 0.000 31.748) 34.026 3.359 ( 4.419 0.000 -8.056) 9.189 3.361 ( 4.492 0.000 -9.315) 10.342 3.460 ( 7.140 0.000 -19.559) 20.821 3.539 ( 8.447 0.000 -19.788) 21.516 3.935 ( -8.198 0.000 8.868) 12.076 3.979 ( -7.216 0.000 12.667) 14.578 4.309 ( -3.874 0.000 -3.190) 5.018 4.338 ( 7.841 0.000 -20.585) 22.028 4.366 ( 4.269 0.000 -5.764) 7.173 4.396 ( 2.110 0.000 -5.064) 5.486 4.606 ( -2.516 0.000 2.780) 3.749 4.633 ( 4.414 0.000 0.399) 4.432 4.673 ( -5.075 0.000 0.628) 5.114 4.947 ( 0.943 0.000 2.643) 2.806 5.102 ( -0.012 0.000 3.855) 3.855 5.178 ( -1.534 0.000 -2.435) 2.878 5.358 ( 2.040 0.000 -4.062) 4.545 5.434 ( -3.919 0.000 9.645) 10.410 5.456 ( 2.986 0.000 1.158) 3.202 5.780 ( 7.286 0.000 -3.132) 7.930 5.816 ( -1.621 0.000 1.200) 2.017 5.889 ( -1.357 0.000 2.859) 3.165 6.018 ( -5.703 0.000 -0.013) 5.703 6.059 ( 1.145 0.000 1.536) 1.915 6.121 ( -0.760 0.000 -4.837) 4.896 6.209 ( 4.544 0.000 -10.595) 11.528 6.305 ( 1.322 0.000 1.992) 2.391 6.384 ( -0.719 0.000 2.190) 2.305 6.388 ( 1.312 0.000 -2.036) 2.422 6.390 ( 1.376 0.000 0.862) 1.624 6.416 ( -3.251 0.000 1.797) 3.715 6.430 ( 1.565 0.000 -0.315) 1.596 6.442 ( 2.666 0.000 1.241) 2.941 6.499 ( -1.016 0.000 -2.359) 2.569 6.515 ( 1.408 0.000 -0.308) 1.441 6.572 ( -2.352 0.000 -3.296) 4.050 6.577 ( -2.439 0.000 -3.629) 4.373 6.591 ( 0.167 0.000 0.400) 0.433 6.625 ( -1.929 0.000 -1.680) 2.558 6.703 ( -1.927 0.000 -1.457) 2.416 6.778 ( -0.800 0.000 -0.990) 1.273 6.794 ( -2.827 0.000 -3.426) 4.441 6.830 ( -7.560 0.000 -4.443) 8.769 6.830 ( -7.393 0.000 -2.382) 7.768 6.862 ( -0.572 0.000 -8.308) 8.327 6.945 ( -1.061 0.000 -4.780) 4.896 6.988 ( -1.647 0.000 -2.105) 2.673 7.006 ( -0.549 0.000 -2.768) 2.822 7.014 ( -0.815 0.000 -5.018) 5.084 7.072 ( -2.553 0.000 -5.154) 5.752 7.088 ( -6.555 0.000 4.893) 8.180 7.155 ( -3.319 0.000 -2.230) 3.998 7.174 ( -2.591 0.000 -5.691) 6.253 7.196 ( -3.428 0.000 -0.234) 3.436 7.247 ( -0.844 0.000 -2.017) 2.187 7.299 ( -1.353 0.000 -2.502) 2.844 7.328 ( -1.320 0.000 -1.983) 2.383 7.343 ( 0.190 0.000 -1.219) 1.233 7.498 ( 3.447 0.000 -0.558) 3.491 7.540 ( -2.659 0.000 0.868) 2.797 7.606 ( 2.224 0.000 1.058) 2.463 7.608 ( 0.648 0.000 -1.702) 1.821 7.710 ( -2.009 0.000 0.827) 2.172 7.874 ( 3.964 0.000 1.968) 4.426 7.881 ( -1.058 0.000 1.923) 2.195 8.010 ( 6.845 0.000 13.473) 15.112 8.175 ( 1.544 0.000 0.895) 1.785 8.331 ( -5.753 0.000 -7.223) 9.234 8.365 ( -7.005 0.000 -8.269) 10.837 8.578 ( -2.048 0.000 5.883) 6.230 8.806 ( -3.938 0.000 6.005) 7.181 8.853 ( 12.529 0.000 9.385) 15.654 8.990 ( 14.587 0.000 8.876) 17.075 9.154 ( 13.332 0.000 -20.062) 24.088 9.246 ( -19.953 0.000 10.268) 22.440 9.248 ( -4.630 0.000 14.823) 15.529 9.433 ( 15.777 0.000 1.732) 15.872 9.467 ( 7.106 0.000 3.808) 8.062 9.558 ( 3.367 0.000 4.288) 5.452 9.648 ( -14.190 0.000 -10.955) 17.927 ======================= Grid point 79 (47/68) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( -4.473 0.000 -5.737) 7.275 2.023 ( -1.322 0.000 0.559) 1.436 2.091 ( -6.923 0.000 -3.204) 7.628 2.128 ( -10.619 0.000 17.429) 20.409 2.176 ( -0.181 0.000 -2.891) 2.897 2.228 ( -0.393 0.000 -4.595) 4.612 2.337 ( -1.845 0.000 -4.688) 5.037 2.352 ( -0.385 0.000 -3.296) 3.319 2.365 ( -1.609 0.000 -5.072) 5.321 2.757 ( -4.126 0.000 7.582) 8.632 2.782 ( -9.563 0.000 16.350) 18.941 2.798 ( 3.398 0.000 -6.967) 7.751 3.134 ( -11.655 0.000 31.660) 33.737 3.371 ( 3.460 0.000 -9.944) 10.529 3.380 ( 3.700 0.000 -8.670) 9.427 3.466 ( 6.960 0.000 -17.596) 18.923 3.562 ( 7.235 0.000 -17.306) 18.757 3.898 ( -2.664 0.000 11.158) 11.471 3.968 ( -3.059 0.000 13.056) 13.410 4.232 ( -1.757 0.000 -1.676) 2.429 4.323 ( 5.694 0.000 -22.501) 23.211 4.381 ( 0.613 0.000 -6.755) 6.782 4.412 ( 5.038 0.000 -8.726) 10.076 4.608 ( -1.859 0.000 0.597) 1.953 4.623 ( 2.062 0.000 1.562) 2.586 4.743 ( 6.602 0.000 -0.906) 6.664 4.989 ( 1.707 0.000 0.730) 1.856 5.143 ( -0.716 0.000 -1.163) 1.365 5.144 ( 1.165 0.000 4.772) 4.912 5.367 ( 2.574 0.000 -5.655) 6.213 5.406 ( -4.483 0.000 7.691) 8.902 5.541 ( 3.608 0.000 0.605) 3.659 5.783 ( -2.462 0.000 3.058) 3.926 5.806 ( -5.311 0.000 -0.582) 5.343 5.908 ( -7.126 0.000 4.767) 8.573 5.926 ( 6.762 0.000 -1.914) 7.028 6.036 ( -3.075 0.000 -2.232) 3.800 6.097 ( 0.009 0.000 0.074) 0.075 6.220 ( 2.933 0.000 -7.458) 8.014 6.325 ( -0.806 0.000 3.065) 3.169 6.376 ( -1.893 0.000 3.327) 3.828 6.403 ( 2.096 0.000 -1.005) 2.325 6.406 ( -0.261 0.000 1.457) 1.481 6.424 ( -3.433 0.000 -3.846) 5.156 6.432 ( 1.662 0.000 -1.258) 2.085 6.482 ( -1.140 0.000 -0.282) 1.175 6.484 ( 4.405 0.000 -0.044) 4.405 6.506 ( 0.457 0.000 -3.166) 3.199 6.516 ( -1.530 0.000 -0.239) 1.549 6.529 ( 0.011 0.000 -1.063) 1.064 6.551 ( -0.474 0.000 -3.600) 3.632 6.573 ( -2.343 0.000 -0.969) 2.535 6.640 ( -1.598 0.000 -1.709) 2.340 6.671 ( -2.848 0.000 -2.932) 4.087 6.737 ( -3.016 0.000 -2.520) 3.930 6.738 ( -1.100 0.000 0.758) 1.336 6.780 ( -1.058 0.000 1.567) 1.890 6.815 ( 1.586 0.000 -7.806) 7.966 6.879 ( -1.193 0.000 -4.709) 4.858 6.954 ( -2.539 0.000 -1.242) 2.827 6.957 ( -2.819 0.000 -3.711) 4.660 6.979 ( 1.491 0.000 -2.197) 2.655 7.005 ( -3.442 0.000 0.051) 3.442 7.016 ( -2.051 0.000 1.773) 2.711 7.050 ( -2.386 0.000 0.999) 2.587 7.121 ( -1.277 0.000 -1.564) 2.019 7.167 ( -0.213 0.000 -0.589) 0.626 7.201 ( -2.331 0.000 0.732) 2.443 7.228 ( -2.359 0.000 -3.400) 4.139 7.355 ( 2.198 0.000 -2.084) 3.029 7.364 ( 3.771 0.000 3.770) 5.332 7.527 ( 0.045 0.000 1.435) 1.436 7.558 ( 2.342 0.000 -4.467) 5.044 7.629 ( 2.162 0.000 -2.026) 2.963 7.636 ( -0.389 0.000 0.602) 0.716 7.694 ( 1.394 0.000 -0.722) 1.570 7.880 ( 1.756 0.000 0.760) 1.913 7.981 ( 5.673 0.000 1.585) 5.890 8.153 ( 2.455 0.000 -3.187) 4.023 8.213 ( -1.371 0.000 -4.430) 4.638 8.231 ( -1.242 0.000 -8.933) 9.019 8.324 ( 4.462 0.000 17.470) 18.031 8.546 ( -6.314 0.000 8.320) 10.445 8.698 ( -9.383 0.000 8.462) 12.635 9.034 ( -9.418 0.000 11.544) 14.898 9.046 ( -2.257 0.000 8.977) 9.256 9.154 ( -3.137 0.000 -18.973) 19.230 9.211 ( -5.250 0.000 13.205) 14.211 9.257 ( 7.473 0.000 2.996) 8.051 9.442 ( 4.488 0.000 -8.404) 9.528 9.508 ( 0.751 0.000 0.354) 0.830 9.755 ( 16.518 0.000 -5.784) 17.501 9.788 ( 14.314 0.000 -4.595) 15.033 ======================= Grid point 80 (48/68) ======================= q-point: (-0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( -10.328 0.000 2.183) 10.556 1.960 ( -3.770 0.000 2.938) 4.780 1.984 ( -5.599 0.000 8.005) 9.769 2.012 ( -10.885 0.000 14.051) 17.774 2.166 ( -0.153 0.000 -2.986) 2.990 2.180 ( -2.770 0.000 -1.580) 3.189 2.291 ( -1.033 0.000 -4.790) 4.900 2.347 ( 5.461 0.000 -0.031) 5.461 2.393 ( 4.707 0.000 0.678) 4.756 2.701 ( -10.512 0.000 17.284) 20.229 2.709 ( -7.853 0.000 14.420) 16.420 2.828 ( 6.007 0.000 -12.336) 13.721 3.094 ( -15.264 0.000 32.397) 35.813 3.361 ( 2.743 0.000 -9.836) 10.212 3.379 ( 2.599 0.000 -8.814) 9.189 3.479 ( 6.637 0.000 -16.899) 18.156 3.569 ( 5.335 0.000 -16.036) 16.900 3.970 ( 1.025 0.000 11.331) 11.377 4.030 ( -0.307 0.000 12.233) 12.236 4.226 ( 1.539 0.000 0.704) 1.692 4.242 ( 2.184 0.000 -20.197) 20.314 4.342 ( 0.548 0.000 -6.058) 6.083 4.434 ( 3.996 0.000 -9.154) 9.988 4.619 ( 2.172 0.000 2.390) 3.229 4.697 ( 5.157 0.000 -0.466) 5.178 4.851 ( 6.087 0.000 -5.298) 8.069 5.012 ( 0.789 0.000 -1.104) 1.357 5.145 ( 1.315 0.000 1.119) 1.727 5.207 ( 2.020 0.000 3.463) 4.009 5.378 ( 3.138 0.000 -7.238) 7.889 5.384 ( -3.482 0.000 7.745) 8.492 5.528 ( -4.723 0.000 -1.913) 5.095 5.689 ( -6.359 0.000 0.721) 6.400 5.790 ( -7.867 0.000 5.350) 9.513 5.808 ( 2.155 0.000 4.444) 4.939 5.946 ( -4.361 0.000 -2.714) 5.137 6.032 ( 4.992 0.000 -2.130) 5.428 6.076 ( -2.085 0.000 0.638) 2.181 6.212 ( 1.530 0.000 -5.610) 5.814 6.339 ( -0.658 0.000 2.911) 2.985 6.354 ( -1.533 0.000 0.687) 1.679 6.380 ( -0.211 0.000 0.185) 0.281 6.404 ( 0.892 0.000 4.350) 4.441 6.435 ( -1.067 0.000 -1.348) 1.720 6.445 ( 0.109 0.000 1.053) 1.059 6.472 ( -1.114 0.000 -1.293) 1.707 6.472 ( 3.809 0.000 -0.485) 3.840 6.511 ( 0.451 0.000 -1.713) 1.771 6.536 ( 1.489 0.000 -2.429) 2.849 6.559 ( 2.794 0.000 0.382) 2.820 6.573 ( 2.695 0.000 -0.558) 2.752 6.601 ( 4.453 0.000 -0.094) 4.454 6.634 ( 1.231 0.000 -0.392) 1.292 6.640 ( 1.658 0.000 -2.184) 2.742 6.679 ( -1.368 0.000 0.825) 1.598 6.726 ( -1.365 0.000 1.731) 2.204 6.765 ( -0.734 0.000 0.861) 1.132 6.811 ( 1.666 0.000 -3.768) 4.120 6.863 ( 1.372 0.000 -0.980) 1.686 6.886 ( -1.892 0.000 -0.097) 1.894 6.924 ( -0.751 0.000 -0.245) 0.790 6.961 ( 0.225 0.000 0.929) 0.956 6.979 ( -0.842 0.000 0.911) 1.240 7.017 ( 2.009 0.000 -2.951) 3.570 7.083 ( 2.794 0.000 1.108) 3.005 7.102 ( -1.035 0.000 3.288) 3.447 7.168 ( 0.712 0.000 -0.542) 0.895 7.183 ( -1.050 0.000 -0.106) 1.055 7.198 ( 1.447 0.000 -0.154) 1.455 7.391 ( 2.395 0.000 -1.463) 2.807 7.477 ( 4.730 0.000 0.645) 4.774 7.500 ( -2.655 0.000 -6.794) 7.294 7.558 ( 2.463 0.000 1.117) 2.704 7.609 ( -2.350 0.000 0.927) 2.526 7.653 ( 2.319 0.000 -3.286) 4.022 7.769 ( 6.970 0.000 -1.388) 7.107 7.991 ( 8.095 0.000 -0.569) 8.115 8.089 ( 3.521 0.000 -5.129) 6.221 8.141 ( -2.053 0.000 -4.054) 4.545 8.181 ( 2.216 0.000 0.209) 2.226 8.190 ( 3.664 0.000 -1.504) 3.961 8.368 ( -10.487 0.000 12.429) 16.262 8.451 ( -9.486 0.000 8.469) 12.716 8.653 ( -5.627 0.000 7.664) 9.508 8.889 ( -8.105 0.000 -17.854) 19.607 8.911 ( -16.765 0.000 14.321) 22.049 9.051 ( 2.932 0.000 12.208) 12.556 9.216 ( -1.494 0.000 -1.053) 1.828 9.329 ( -0.165 0.000 -1.049) 1.062 9.474 ( 0.512 0.000 2.928) 2.972 9.670 ( 19.989 0.000 -13.747) 24.260 9.966 ( 10.577 0.000 -9.697) 14.350 9.989 ( 10.349 0.000 -7.555) 12.813 ======================= Grid point 81 (49/68) ======================= q-point: (-0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( -13.200 0.000 16.326) 20.994 1.879 ( -12.902 0.000 21.542) 25.110 1.999 ( 3.930 0.000 2.649) 4.740 2.003 ( -1.150 0.000 10.939) 10.999 2.116 ( -3.361 0.000 4.688) 5.768 2.156 ( 2.450 0.000 -3.217) 4.044 2.272 ( 2.336 0.000 -2.959) 3.770 2.510 ( 8.997 0.000 2.307) 9.288 2.535 ( 8.136 0.000 1.930) 8.362 2.635 ( -8.548 0.000 18.008) 19.934 2.670 ( -6.306 0.000 14.738) 16.030 2.845 ( 4.741 0.000 -13.133) 13.963 3.031 ( -14.913 0.000 35.775) 38.759 3.343 ( 2.424 0.000 -9.350) 9.659 3.361 ( 2.038 0.000 -8.706) 8.942 3.479 ( 5.951 0.000 -17.996) 18.954 3.544 ( 4.082 0.000 -16.696) 17.188 4.057 ( 0.400 0.000 7.507) 7.518 4.109 ( -0.385 0.000 11.572) 11.579 4.178 ( 4.079 0.000 -12.078) 12.748 4.294 ( 3.753 0.000 2.770) 4.665 4.340 ( 2.982 0.000 -3.244) 4.406 4.454 ( 4.125 0.000 -7.015) 8.138 4.727 ( 5.965 0.000 4.653) 7.565 4.818 ( 7.945 0.000 -1.139) 8.026 4.883 ( 2.067 0.000 -8.356) 8.608 5.008 ( 0.156 0.000 -2.037) 2.043 5.205 ( 3.085 0.000 1.838) 3.591 5.258 ( 1.856 0.000 0.075) 1.857 5.366 ( -3.821 0.000 6.498) 7.538 5.373 ( -4.695 0.000 0.659) 4.741 5.401 ( 0.298 0.000 -8.402) 8.407 5.570 ( -7.211 0.000 4.083) 8.287 5.706 ( -3.689 0.000 3.498) 5.083 5.831 ( -5.233 0.000 -3.065) 6.064 5.875 ( 0.725 0.000 2.876) 2.966 6.061 ( 0.489 0.000 1.297) 1.386 6.092 ( 2.911 0.000 -2.109) 3.595 6.215 ( 2.727 0.000 -6.186) 6.760 6.330 ( 0.453 0.000 -0.640) 0.784 6.354 ( -0.174 0.000 2.562) 2.568 6.398 ( -0.406 0.000 -0.169) 0.440 6.426 ( 0.945 0.000 -0.485) 1.062 6.447 ( 0.365 0.000 2.696) 2.720 6.448 ( -0.375 0.000 0.105) 0.389 6.468 ( 0.831 0.000 0.133) 0.842 6.523 ( 2.526 0.000 -0.684) 2.617 6.528 ( 1.937 0.000 0.141) 1.942 6.550 ( 1.640 0.000 -4.685) 4.964 6.587 ( 0.816 0.000 -2.824) 2.939 6.639 ( 0.932 0.000 -0.989) 1.359 6.655 ( 1.954 0.000 2.175) 2.923 6.657 ( 4.919 0.000 2.951) 5.736 6.699 ( 1.631 0.000 5.485) 5.722 6.710 ( -1.637 0.000 2.585) 3.060 6.739 ( 4.943 0.000 -1.300) 5.111 6.792 ( 2.528 0.000 2.438) 3.512 6.798 ( -1.372 0.000 2.168) 2.565 6.872 ( -1.404 0.000 0.413) 1.464 6.893 ( -2.217 0.000 -0.160) 2.223 6.894 ( 0.439 0.000 -0.128) 0.458 6.979 ( -1.495 0.000 3.622) 3.918 7.006 ( 3.550 0.000 0.337) 3.566 7.064 ( 3.532 0.000 0.178) 3.536 7.109 ( 0.649 0.000 1.652) 1.775 7.145 ( 2.323 0.000 0.532) 2.383 7.176 ( 0.851 0.000 -2.540) 2.679 7.199 ( 2.842 0.000 1.240) 3.101 7.244 ( 2.287 0.000 3.757) 4.398 7.394 ( -3.240 0.000 -1.914) 3.764 7.430 ( 2.748 0.000 0.823) 2.869 7.557 ( -0.979 0.000 0.162) 0.993 7.590 ( 5.454 0.000 -3.908) 6.710 7.636 ( 5.335 0.000 -2.786) 6.019 7.685 ( 3.926 0.000 -2.411) 4.607 7.893 ( 5.608 0.000 -2.589) 6.177 8.031 ( -1.793 0.000 -8.886) 9.065 8.041 ( -1.660 0.000 -4.972) 5.242 8.143 ( 3.509 0.000 0.329) 3.524 8.220 ( -9.778 0.000 7.014) 12.033 8.282 ( -9.826 0.000 7.523) 12.375 8.286 ( 4.176 0.000 5.020) 6.530 8.357 ( 2.158 0.000 6.079) 6.451 8.512 ( -9.868 0.000 3.360) 10.424 8.623 ( -5.135 0.000 -18.580) 19.277 8.677 ( -12.202 0.000 10.129) 15.858 9.112 ( -6.108 0.000 -6.878) 9.199 9.122 ( -4.804 0.000 2.751) 5.535 9.290 ( -0.936 0.000 -3.643) 3.761 9.614 ( 10.539 0.000 7.669) 13.034 10.017 ( 18.835 0.000 -10.471) 21.550 10.020 ( 3.058 0.000 -13.111) 13.463 10.084 ( 9.190 0.000 -8.083) 12.239 ======================= Grid point 82 (50/68) ======================= q-point: (-0.12 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( -7.406 0.000 23.923) 25.043 1.822 ( -9.756 0.000 25.699) 27.488 2.053 ( 3.473 0.000 -4.105) 5.377 2.075 ( -0.839 0.000 11.804) 11.834 2.185 ( 1.925 0.000 11.740) 11.896 2.238 ( 7.292 0.000 -1.435) 7.431 2.348 ( 7.047 0.000 -1.749) 7.261 2.629 ( -5.142 0.000 17.823) 18.550 2.635 ( -3.254 0.000 13.219) 13.614 2.700 ( 6.253 0.000 2.981) 6.927 2.723 ( 5.363 0.000 4.162) 6.788 2.826 ( 3.334 0.000 -14.378) 14.760 3.037 ( -11.591 0.000 38.936) 40.624 3.327 ( 2.426 0.000 -8.475) 8.815 3.340 ( 1.855 0.000 -7.876) 8.091 3.462 ( 6.213 0.000 -19.804) 20.756 3.506 ( 4.707 0.000 -17.291) 17.920 4.107 ( 1.558 0.000 3.417) 3.755 4.172 ( -2.351 0.000 13.185) 13.393 4.219 ( 4.429 0.000 -3.126) 5.421 4.385 ( 3.022 0.000 2.666) 4.030 4.406 ( 4.725 0.000 -0.607) 4.764 4.493 ( 3.454 0.000 -3.994) 5.280 4.795 ( -2.414 0.000 -7.837) 8.201 4.907 ( 4.071 0.000 7.284) 8.344 4.949 ( 1.943 0.000 0.714) 2.070 5.024 ( 5.141 0.000 -0.705) 5.189 5.256 ( -0.243 0.000 4.027) 4.034 5.258 ( -6.240 0.000 4.476) 7.679 5.290 ( 3.564 0.000 -3.947) 5.318 5.344 ( 0.532 0.000 -1.152) 1.269 5.404 ( 3.478 0.000 -7.969) 8.695 5.484 ( -4.643 0.000 5.023) 6.840 5.696 ( -5.418 0.000 -4.639) 7.133 5.699 ( 0.474 0.000 2.481) 2.525 5.873 ( -2.080 0.000 1.826) 2.768 6.096 ( 1.703 0.000 -0.376) 1.744 6.121 ( 1.797 0.000 -2.301) 2.919 6.204 ( 2.122 0.000 -11.959) 12.145 6.348 ( -1.011 0.000 -2.474) 2.672 6.366 ( 0.259 0.000 -0.657) 0.706 6.372 ( 0.540 0.000 -1.018) 1.152 6.433 ( 0.917 0.000 -0.574) 1.082 6.456 ( 1.652 0.000 -2.505) 3.001 6.461 ( 1.065 0.000 -1.890) 2.169 6.494 ( 3.092 0.000 -0.297) 3.106 6.533 ( 1.932 0.000 -2.556) 3.204 6.558 ( -0.298 0.000 1.216) 1.252 6.577 ( 1.591 0.000 2.202) 2.717 6.601 ( 1.480 0.000 0.283) 1.507 6.634 ( -1.031 0.000 0.443) 1.122 6.672 ( -3.754 0.000 3.969) 5.463 6.729 ( 3.525 0.000 1.362) 3.779 6.734 ( -1.881 0.000 2.560) 3.177 6.741 ( -1.107 0.000 2.370) 2.616 6.766 ( -1.005 0.000 2.960) 3.126 6.839 ( -1.713 0.000 -3.510) 3.906 6.846 ( 2.042 0.000 1.332) 2.438 6.858 ( 1.888 0.000 3.874) 4.310 6.886 ( 0.756 0.000 -0.442) 0.875 6.910 ( 3.625 0.000 3.457) 5.009 6.972 ( 0.799 0.000 2.670) 2.787 7.077 ( 2.739 0.000 1.977) 3.378 7.089 ( 0.293 0.000 2.009) 2.030 7.159 ( 0.036 0.000 -3.392) 3.392 7.181 ( 2.371 0.000 0.325) 2.393 7.182 ( 3.588 0.000 1.332) 3.828 7.290 ( 5.354 0.000 1.434) 5.543 7.353 ( 5.243 0.000 3.518) 6.314 7.368 ( -1.473 0.000 7.117) 7.268 7.528 ( 4.161 0.000 3.439) 5.398 7.540 ( -0.685 0.000 2.685) 2.770 7.689 ( 2.466 0.000 -2.819) 3.745 7.692 ( 6.827 0.000 -4.624) 8.246 7.808 ( 10.181 0.000 -4.326) 11.062 7.896 ( -4.787 0.000 -1.173) 4.928 7.924 ( -3.464 0.000 -4.621) 5.775 7.993 ( 0.909 0.000 -0.665) 1.126 8.090 ( -3.651 0.000 -2.383) 4.360 8.097 ( -11.244 0.000 3.978) 11.927 8.171 ( -9.298 0.000 1.851) 9.481 8.190 ( -5.652 0.000 -2.161) 6.051 8.244 ( -12.702 0.000 4.286) 13.405 8.485 ( 7.868 0.000 -16.367) 18.160 8.525 ( 0.963 0.000 0.618) 1.144 8.784 ( 10.198 0.000 9.792) 14.138 8.901 ( -9.334 0.000 -8.586) 12.683 8.986 ( -5.358 0.000 -4.155) 6.780 9.264 ( -0.005 0.000 0.659) 0.659 9.852 ( 4.086 0.000 2.442) 4.760 9.896 ( -5.769 0.000 -14.876) 15.956 10.020 ( 0.974 0.000 -5.806) 5.888 10.404 ( 15.902 0.000 -4.585) 16.550 ======================= Grid point 83 (51/68) ======================= q-point: ( 0.00 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( -0.044 7.292 17.989) 19.411 1.840 ( -2.753 -12.957 14.044) 19.305 2.047 ( -5.307 13.396 24.611) 28.519 2.162 ( 6.795 0.825 -5.040) 8.500 2.259 ( 7.960 -3.071 -4.540) 9.665 2.415 ( -4.275 -11.627 20.339) 23.815 2.488 ( -1.894 8.807 5.069) 10.337 2.583 ( 3.891 4.548 0.742) 6.031 2.732 ( 0.563 -4.607 2.396) 5.223 2.772 ( 1.604 -1.452 2.251) 3.122 2.906 ( -0.888 9.623 5.685) 11.212 2.936 ( 3.117 12.412 -13.238) 18.413 3.122 ( 0.157 -9.065 1.355) 9.167 3.239 ( -3.053 2.672 11.762) 12.443 3.284 ( -0.189 -3.561 2.532) 4.374 3.454 ( 4.168 4.318 -13.582) 14.849 3.513 ( 5.665 -0.957 -16.688) 17.650 3.681 ( -7.470 -22.394 23.146) 33.061 4.258 ( 6.003 0.864 -10.762) 12.353 4.293 ( -0.232 -3.366 -1.700) 3.778 4.341 ( 1.865 -5.682 -7.162) 9.330 4.614 ( 2.087 5.395 3.354) 6.687 4.654 ( -2.257 13.408 6.141) 14.919 4.786 ( -4.447 7.504 -1.417) 8.837 4.898 ( -3.346 -5.090 6.188) 8.683 4.961 ( -2.223 -5.207 4.998) 7.552 5.051 ( -0.383 0.831 -1.099) 1.430 5.156 ( -1.852 -2.439 1.925) 3.618 5.227 ( -4.039 -0.420 2.339) 4.687 5.266 ( -1.196 -3.375 4.254) 5.560 5.411 ( -0.464 0.944 -0.234) 1.077 5.443 ( 4.538 0.191 -5.568) 7.186 5.560 ( 2.800 4.461 -2.176) 5.699 5.585 ( 1.525 -1.093 -3.128) 3.648 5.689 ( 2.639 -2.496 0.470) 3.663 5.933 ( 2.111 3.379 -3.159) 5.085 6.094 ( 1.374 0.009 -2.038) 2.458 6.118 ( 0.647 -1.199 -2.410) 2.769 6.157 ( 1.663 0.769 -14.255) 14.373 6.324 ( -2.088 2.249 -0.126) 3.071 6.335 ( -1.137 0.310 -3.329) 3.532 6.383 ( 1.136 1.016 -1.834) 2.385 6.450 ( 0.972 -1.344 -1.492) 2.231 6.453 ( -0.432 -1.039 -1.525) 1.895 6.503 ( 1.843 -0.848 -1.313) 2.416 6.517 ( 0.891 2.652 -2.145) 3.525 6.535 ( -1.082 -0.952 -0.086) 1.444 6.582 ( -1.859 -0.265 1.168) 2.211 6.603 ( -1.358 -0.112 1.795) 2.253 6.633 ( 6.701 -0.885 1.277) 6.878 6.651 ( 0.718 -1.296 0.591) 1.595 6.674 ( -1.445 -0.305 -0.469) 1.550 6.684 ( 1.039 1.680 0.566) 2.055 6.721 ( -0.358 1.142 1.304) 1.770 6.779 ( 1.567 1.487 -0.025) 2.160 6.793 ( 2.561 -1.882 -0.636) 3.241 6.806 ( 4.158 -0.420 -1.368) 4.397 6.895 ( -0.287 2.106 2.143) 3.018 6.913 ( 2.684 1.994 -1.574) 3.696 6.935 ( 2.663 0.708 -0.568) 2.813 6.982 ( 4.588 -0.952 1.490) 4.917 7.061 ( 3.531 -1.168 0.671) 3.779 7.112 ( 2.484 0.301 1.254) 2.799 7.130 ( 1.181 -0.204 0.483) 1.292 7.142 ( 4.071 -0.890 -1.117) 4.314 7.267 ( -0.455 1.860 1.083) 2.200 7.335 ( 1.398 3.057 1.383) 3.635 7.362 ( -0.078 -2.914 8.436) 8.925 7.457 ( -2.836 1.514 3.107) 4.470 7.500 ( 1.786 1.925 3.253) 4.181 7.517 ( 9.692 1.866 3.189) 10.372 7.559 ( -2.298 -3.708 2.819) 5.194 7.651 ( 1.061 -5.337 -0.387) 5.455 7.691 ( -0.713 3.013 2.632) 4.064 7.770 ( -6.289 0.597 -2.322) 6.730 7.848 ( -3.066 -1.546 0.699) 3.504 7.893 ( -1.199 0.191 -2.934) 3.176 7.939 ( -2.218 -0.335 -2.466) 3.333 7.954 ( -5.603 -3.011 -5.665) 8.518 7.997 ( -2.914 -0.824 1.710) 3.478 8.055 ( -4.340 -1.905 -1.749) 5.052 8.125 ( 0.505 -1.396 -3.441) 3.748 8.321 ( 2.967 1.902 -2.567) 4.361 8.381 ( 12.331 6.500 -6.765) 15.494 8.550 ( 9.272 -1.685 -1.841) 9.602 8.649 ( 5.703 -6.807 -2.856) 9.328 8.883 ( -4.975 1.461 0.805) 5.247 9.079 ( -9.742 3.679 -8.554) 13.476 9.389 ( -10.797 -8.891 -11.003) 17.796 9.572 ( 2.146 15.735 9.159) 18.333 9.840 ( -3.081 -2.741 3.373) 5.328 10.088 ( -4.768 7.175 -3.225) 9.198 10.402 ( -1.989 -10.734 -3.951) 11.610 ======================= Grid point 84 (52/68) ======================= q-point: ( 0.12 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( 4.699 3.328 10.950) 12.372 1.876 ( -1.159 -8.379 8.964) 12.325 2.130 ( -3.657 10.850 21.454) 24.318 2.224 ( 4.461 0.678 -8.958) 10.030 2.339 ( 0.763 2.774 -0.337) 2.896 2.438 ( -3.482 4.581 0.537) 5.779 2.485 ( -1.575 -8.933 12.930) 15.795 2.592 ( -4.054 -2.616 3.085) 5.727 2.705 ( -3.456 -0.990 -0.830) 3.689 2.757 ( -3.688 -0.309 -0.754) 3.777 2.900 ( 4.399 12.236 -14.598) 19.549 2.937 ( -1.291 9.607 6.935) 11.919 3.134 ( 0.451 -8.963 0.648) 8.998 3.244 ( 3.437 -8.751 -9.759) 13.551 3.310 ( -6.794 5.813 21.228) 23.034 3.450 ( 5.189 4.445 -13.356) 15.003 3.518 ( 7.175 -1.175 -17.765) 19.195 3.679 ( -9.122 -20.825 21.733) 31.452 4.263 ( 0.765 -2.556 -3.258) 4.211 4.301 ( 4.991 -2.081 -11.045) 12.297 4.322 ( 1.927 -3.687 -7.967) 8.987 4.587 ( -10.180 14.947 7.853) 19.716 4.630 ( -3.443 5.655 0.294) 6.627 4.668 ( -3.244 6.455 -1.359) 7.351 4.818 ( -8.090 -5.532 2.221) 10.049 4.860 ( -10.636 -6.953 7.265) 14.637 5.005 ( -2.973 3.358 -0.341) 4.498 5.131 ( -2.032 -3.225 3.182) 4.965 5.182 ( -1.408 -0.201 -0.653) 1.565 5.289 ( 0.226 -4.174 2.228) 4.737 5.398 ( -0.625 1.351 1.055) 1.825 5.464 ( 2.139 0.772 -3.777) 4.409 5.601 ( 3.398 1.932 1.548) 4.204 5.673 ( 4.924 -2.330 0.362) 5.459 5.791 ( 6.241 0.145 0.022) 6.243 5.975 ( 3.991 2.417 -3.827) 6.034 6.116 ( 3.364 0.103 -3.881) 5.137 6.126 ( 5.987 0.458 -14.435) 15.634 6.132 ( 1.341 0.554 -1.207) 1.887 6.270 ( -1.231 -1.481 0.363) 1.960 6.324 ( -0.039 2.024 -0.049) 2.025 6.395 ( 1.111 0.565 -1.102) 1.664 6.411 ( -2.395 -0.311 0.070) 2.416 6.431 ( -1.416 -0.206 -2.078) 2.523 6.481 ( -2.041 0.754 -3.222) 3.888 6.490 ( -2.142 0.053 -0.868) 2.312 6.524 ( -0.478 -1.114 -0.567) 1.338 6.532 ( -2.590 -1.484 1.023) 3.156 6.603 ( -0.812 1.256 -1.301) 1.982 6.615 ( 0.582 0.418 1.527) 1.687 6.657 ( -0.429 1.474 0.247) 1.555 6.662 ( -0.968 1.195 0.059) 1.539 6.708 ( -0.593 -0.790 2.726) 2.899 6.779 ( -0.199 -0.358 -1.313) 1.376 6.846 ( 5.319 -2.466 -2.122) 6.235 6.873 ( 1.261 2.924 0.409) 3.211 6.931 ( 4.442 -1.265 -2.563) 5.282 6.966 ( 8.460 1.552 -2.298) 8.903 6.979 ( 11.069 0.771 -4.222) 11.872 7.017 ( 7.323 -0.621 -3.386) 8.092 7.063 ( 2.497 -1.500 -2.823) 4.057 7.089 ( 0.035 0.821 -1.841) 2.016 7.105 ( -1.243 -1.142 -0.332) 1.721 7.176 ( 1.390 1.133 -3.568) 3.993 7.193 ( 1.528 -0.115 -2.402) 2.849 7.245 ( -1.136 1.540 -1.606) 2.498 7.301 ( -2.947 1.542 -2.057) 3.910 7.378 ( -3.236 0.759 8.659) 9.275 7.419 ( -3.051 2.260 0.145) 3.800 7.456 ( -2.951 -1.690 4.922) 5.982 7.490 ( -5.357 -0.171 -3.486) 6.394 7.561 ( -1.487 -1.694 2.206) 3.154 7.647 ( -5.488 -2.289 -1.971) 6.264 7.700 ( -7.145 -1.518 -4.130) 8.391 7.761 ( -5.393 -0.130 -1.851) 5.703 7.797 ( 1.488 1.071 1.836) 2.595 7.855 ( 6.217 1.687 3.177) 7.182 7.893 ( -2.208 2.544 1.095) 3.542 7.902 ( 1.132 4.094 -1.042) 4.373 8.019 ( 0.427 -3.072 1.309) 3.366 8.104 ( 9.085 -7.199 1.541) 11.693 8.165 ( 7.551 -6.916 2.461) 10.531 8.340 ( -1.977 0.921 -0.641) 2.274 8.582 ( 10.052 8.291 -9.688) 16.237 8.685 ( 9.054 6.238 -3.879) 11.659 8.740 ( 10.624 1.618 -0.713) 10.771 8.815 ( -2.268 -5.910 -8.717) 10.773 8.960 ( 2.266 -10.259 9.291) 14.025 9.216 ( -3.077 -1.234 0.002) 3.316 9.590 ( -6.579 8.418 4.844) 11.730 9.681 ( -11.887 15.165 2.429) 19.421 9.921 ( -13.176 -1.861 3.444) 13.746 10.223 ( -13.676 -12.885 -1.635) 18.861 ======================= Grid point 85 (53/68) ======================= q-point: ( 0.25 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( 4.667 -0.868 3.337) 5.803 1.949 ( 5.133 -2.093 3.716) 6.673 2.155 ( -5.625 5.508 9.382) 12.247 2.216 ( 2.641 0.057 -10.625) 10.948 2.331 ( -3.282 9.948 11.674) 15.685 2.372 ( -3.457 0.376 -3.050) 4.625 2.451 ( -3.095 -4.947 -6.115) 8.452 2.585 ( -4.368 -5.866 10.070) 12.445 2.600 ( -4.071 -2.332 1.286) 4.865 2.636 ( -6.487 1.015 -3.275) 7.337 2.895 ( 5.559 12.510 -14.469) 19.918 2.967 ( -1.185 8.509 7.845) 11.634 3.152 ( 0.968 -8.585 0.306) 8.644 3.243 ( 1.711 -6.578 -5.145) 8.525 3.299 ( -7.368 3.236 15.540) 17.500 3.468 ( 6.761 4.454 -14.639) 16.728 3.539 ( 8.507 -1.089 -19.597) 21.392 3.632 ( -10.286 -19.082 19.360) 29.064 4.258 ( 0.191 0.743 -3.436) 3.520 4.304 ( 5.504 -1.039 -15.212) 16.210 4.321 ( 3.321 -3.583 -9.011) 10.250 4.424 ( -8.172 8.168 3.318) 12.021 4.538 ( -5.270 8.292 1.806) 9.990 4.629 ( -1.077 2.536 -1.792) 3.287 4.654 ( -7.590 -3.809 2.972) 8.997 4.723 ( -7.722 -5.823 3.787) 10.386 4.953 ( -2.407 1.681 1.700) 3.392 5.126 ( -0.975 -1.563 3.850) 4.268 5.154 ( -0.333 0.333 -2.002) 2.057 5.286 ( -0.132 -4.729 -2.203) 5.219 5.412 ( 0.938 1.690 2.240) 2.959 5.508 ( 1.644 3.039 3.613) 4.999 5.689 ( 3.699 0.676 2.329) 4.423 5.747 ( 2.112 -2.724 0.012) 3.447 5.887 ( 2.960 0.885 1.320) 3.360 6.008 ( 1.462 -0.052 -1.739) 2.272 6.115 ( -1.329 1.144 -3.111) 3.571 6.154 ( 1.860 0.444 -3.318) 3.830 6.174 ( 8.009 -0.095 -14.290) 16.382 6.280 ( 0.393 -0.168 2.739) 2.773 6.338 ( 1.376 -0.130 -0.312) 1.417 6.377 ( -0.662 0.456 -0.719) 1.078 6.395 ( -0.721 -0.276 1.409) 1.607 6.415 ( 1.462 -0.346 -0.495) 1.582 6.420 ( -1.674 -0.278 -1.481) 2.252 6.455 ( -0.590 -1.309 -0.209) 1.450 6.497 ( -1.165 0.398 -0.350) 1.280 6.517 ( -0.078 -0.784 0.321) 0.851 6.573 ( -5.026 0.341 0.416) 5.055 6.602 ( 0.397 1.446 -0.388) 1.549 6.645 ( -0.084 0.729 0.550) 0.917 6.684 ( 0.610 0.429 -1.568) 1.736 6.726 ( -0.700 0.424 0.587) 1.007 6.742 ( -1.459 -1.889 0.055) 2.388 6.859 ( -0.748 -1.274 -0.502) 1.560 6.913 ( 1.131 -0.474 -2.461) 2.750 6.929 ( 0.204 -0.354 -4.895) 4.912 7.003 ( -3.546 0.842 -4.044) 5.444 7.022 ( -0.432 -0.114 -9.342) 9.353 7.031 ( -0.548 1.618 -5.969) 6.209 7.079 ( 2.801 -0.891 -4.695) 5.539 7.119 ( 1.783 0.370 -4.073) 4.462 7.142 ( -3.729 2.309 -2.838) 5.224 7.170 ( 3.560 1.243 -3.006) 4.822 7.171 ( -2.446 2.380 -2.354) 4.146 7.215 ( 3.916 1.388 -2.364) 4.780 7.256 ( -5.721 -4.417 -5.157) 8.879 7.316 ( 1.796 0.618 -4.649) 5.022 7.358 ( -3.456 2.762 -2.173) 4.929 7.393 ( -4.732 1.198 -0.669) 4.927 7.456 ( -6.423 1.577 -0.830) 6.666 7.473 ( -1.123 -1.537 6.240) 6.524 7.543 ( -1.183 -1.338 -0.545) 1.867 7.611 ( -4.237 -2.724 2.903) 5.814 7.649 ( -3.350 0.344 1.699) 3.772 7.768 ( -6.825 4.249 -4.505) 9.216 7.853 ( 3.202 3.017 2.693) 5.158 7.883 ( -1.011 1.275 5.497) 5.732 7.931 ( -0.662 3.352 0.330) 3.433 8.067 ( 4.198 -5.163 0.257) 6.659 8.175 ( -6.278 -10.889 -2.499) 12.815 8.280 ( 3.325 -10.645 2.449) 11.418 8.443 ( 9.667 -2.649 8.745) 13.302 8.767 ( 16.727 8.890 -2.077) 19.056 8.909 ( 13.064 2.283 0.915) 13.293 8.934 ( 9.232 5.471 7.670) 13.191 8.969 ( 15.385 3.523 -11.835) 19.727 9.075 ( 6.520 1.920 -5.435) 8.703 9.202 ( -4.529 -4.332 16.088) 17.265 9.415 ( -5.765 10.226 -2.392) 11.981 9.526 ( -11.983 2.703 11.714) 16.974 9.633 ( -16.749 -2.715 3.223) 17.271 9.885 ( -18.895 -11.657 -1.764) 22.271 ======================= Grid point 86 (54/68) ======================= q-point: ( 0.38 0.33 -0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.931 ( -2.007 0.221 -5.316) 5.686 2.032 ( 1.045 0.875 -0.442) 1.433 2.137 ( -0.212 0.527 2.597) 2.658 2.185 ( -0.428 -1.986 -4.448) 4.890 2.289 ( -0.633 1.753 -3.994) 4.408 2.349 ( -2.951 0.688 -1.952) 3.605 2.359 ( -4.456 6.049 7.897) 10.900 2.456 ( -3.626 0.341 -8.039) 8.825 2.491 ( -5.010 1.291 -4.711) 6.997 2.624 ( -6.122 -8.318 16.570) 19.525 2.911 ( 6.020 11.974 -13.271) 18.861 2.986 ( -2.761 8.232 7.789) 11.664 3.169 ( 0.221 -8.250 0.781) 8.290 3.228 ( -7.596 5.219 18.507) 20.675 3.283 ( 2.924 -8.411 -6.526) 11.040 3.501 ( 6.758 3.399 -14.073) 15.977 3.564 ( 1.076 -8.131 -4.210) 9.219 3.580 ( -0.435 -8.844 1.407) 8.966 4.197 ( -4.334 6.104 1.368) 7.611 4.275 ( -1.345 -2.206 -7.243) 7.690 4.321 ( 6.429 -1.741 -15.889) 17.229 4.369 ( 3.832 1.908 -9.521) 10.439 4.476 ( -1.916 5.126 1.482) 5.670 4.590 ( -2.370 -1.917 4.853) 5.730 4.628 ( -2.041 -2.562 0.252) 3.285 4.633 ( 1.703 -0.394 -1.275) 2.163 4.946 ( -0.071 -0.089 2.925) 2.928 5.144 ( 0.129 3.339 1.569) 3.691 5.153 ( 1.270 -1.212 1.467) 2.288 5.275 ( 0.706 -5.005 -1.881) 5.394 5.467 ( 2.560 1.753 3.357) 4.571 5.516 ( -3.178 3.152 1.476) 4.713 5.737 ( -3.973 -3.975 6.120) 8.309 5.795 ( 7.071 0.798 -4.575) 8.460 5.928 ( 0.327 1.346 1.300) 1.900 6.009 ( -4.506 -0.488 -1.146) 4.675 6.037 ( -0.851 -1.230 0.017) 1.496 6.139 ( -1.236 1.155 -2.832) 3.299 6.205 ( 4.079 -0.212 -8.462) 9.396 6.311 ( 0.760 0.224 2.141) 2.282 6.359 ( 1.857 -1.262 -2.309) 3.221 6.388 ( -0.117 -0.104 -0.172) 0.233 6.393 ( 1.522 0.535 -0.028) 1.614 6.420 ( 0.310 0.106 1.819) 1.848 6.436 ( -3.226 0.702 1.717) 3.721 6.453 ( 2.167 0.448 -0.083) 2.214 6.484 ( 2.127 -1.071 -1.937) 3.070 6.497 ( -0.497 -1.527 -0.190) 1.617 6.551 ( 1.470 -1.354 0.586) 2.083 6.590 ( -1.146 1.360 -1.671) 2.440 6.611 ( -2.715 0.995 -1.980) 3.504 6.632 ( -2.802 1.172 -3.378) 4.543 6.688 ( -1.621 -1.210 -2.007) 2.850 6.717 ( -1.683 -1.888 -0.701) 2.625 6.822 ( -2.498 -3.095 -3.315) 5.178 6.841 ( -6.761 2.172 -5.420) 8.934 6.882 ( -2.970 1.828 -6.340) 7.236 6.894 ( -2.611 2.564 -4.323) 5.664 6.925 ( -3.710 0.310 -0.850) 3.819 6.968 ( -4.258 1.653 -5.096) 6.843 7.013 ( 0.344 1.187 -6.337) 6.457 7.040 ( -4.684 0.485 -0.908) 4.796 7.073 ( -3.124 2.271 -2.435) 4.566 7.112 ( -2.132 -1.730 -4.346) 5.140 7.141 ( 1.474 -4.964 -6.454) 8.274 7.159 ( -3.393 0.154 0.088) 3.397 7.224 ( -1.969 -1.193 -3.486) 4.178 7.262 ( -2.729 2.804 -4.194) 5.736 7.289 ( -1.067 0.183 -0.647) 1.261 7.321 ( -2.484 -1.609 -3.957) 4.941 7.375 ( -2.074 6.503 0.919) 6.887 7.517 ( 0.552 0.601 2.099) 2.252 7.526 ( -0.993 -4.143 0.411) 4.280 7.580 ( 0.233 0.798 1.919) 2.091 7.620 ( 0.404 0.685 -0.642) 1.022 7.670 ( -2.609 -3.144 -0.664) 4.139 7.876 ( -1.339 -1.615 -1.206) 2.419 7.960 ( 4.565 4.359 7.343) 9.683 8.011 ( 7.138 0.404 10.531) 12.729 8.091 ( -1.626 1.336 0.880) 2.281 8.164 ( 4.272 -0.853 0.640) 4.403 8.350 ( 0.773 -14.113 3.630) 14.593 8.590 ( 2.213 -4.751 1.201) 5.377 8.881 ( -4.639 20.044 -6.826) 21.677 9.052 ( -1.669 9.105 11.470) 14.740 9.161 ( 7.292 2.993 -3.635) 8.680 9.174 ( 10.844 4.370 -3.968) 12.346 9.188 ( 1.635 -4.015 9.264) 10.228 9.247 ( -15.835 0.383 11.288) 19.451 9.367 ( 10.373 -6.189 5.258) 13.173 9.438 ( 9.986 -1.524 -5.578) 11.540 9.518 ( -5.463 -7.333 -5.283) 10.561 9.551 ( -3.171 -2.071 5.022) 6.291 ======================= Grid point 87 (55/68) ======================= q-point: (-0.50 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( -4.772 -0.054 -6.269) 7.879 2.007 ( -4.184 -0.682 -1.222) 4.412 2.114 ( -2.353 1.981 -0.263) 3.087 2.155 ( -0.036 -1.639 -1.460) 2.195 2.230 ( -1.857 1.155 -6.013) 6.398 2.290 ( -10.253 9.214 14.082) 19.706 2.310 ( 0.164 -0.965 -1.445) 1.746 2.358 ( -1.135 0.713 -6.130) 6.274 2.388 ( -2.585 0.876 -3.033) 4.081 2.579 ( -10.680 -8.583 18.167) 22.754 2.940 ( 5.869 11.366 -11.667) 17.313 2.968 ( -4.354 9.175 7.344) 12.533 3.166 ( -1.498 -8.320 1.831) 8.650 3.225 ( -7.308 5.604 20.573) 22.540 3.304 ( 4.336 -9.190 -8.584) 13.301 3.528 ( 5.487 2.476 -12.383) 13.769 3.554 ( -2.894 -12.613 9.031) 15.781 3.609 ( 5.991 -2.212 -12.225) 13.793 4.156 ( -0.857 4.899 1.901) 5.324 4.209 ( -0.625 -0.849 -4.287) 4.415 4.322 ( 5.152 -0.994 -16.485) 17.300 4.371 ( 2.882 1.742 -9.586) 10.160 4.476 ( 1.922 3.019 -2.720) 4.495 4.563 ( -1.980 -3.045 2.257) 4.276 4.647 ( 3.201 1.915 -0.673) 3.791 4.706 ( 5.526 -2.938 -1.393) 6.411 4.978 ( 1.340 -0.522 1.855) 2.347 5.163 ( 0.892 2.657 0.445) 2.837 5.203 ( 2.140 2.918 2.091) 4.179 5.285 ( 1.217 -4.665 -0.989) 4.921 5.438 ( -3.777 0.708 0.196) 3.848 5.549 ( 2.779 0.560 0.464) 2.873 5.664 ( -7.265 -4.778 8.108) 11.889 5.830 ( -7.527 -0.312 -1.452) 7.672 5.921 ( 4.965 0.000 -1.589) 5.213 5.944 ( 0.342 1.434 1.043) 1.806 6.051 ( -1.391 1.260 0.925) 2.092 6.090 ( -0.993 -0.755 -0.522) 1.352 6.228 ( 2.895 0.442 -6.598) 7.219 6.321 ( -1.326 -0.277 2.990) 3.283 6.376 ( -0.166 -0.089 1.112) 1.128 6.390 ( -0.021 -0.495 0.146) 0.516 6.400 ( -0.313 -0.794 0.952) 1.279 6.416 ( 0.835 0.629 -1.034) 1.470 6.427 ( 0.073 -0.132 -0.858) 0.871 6.480 ( -0.826 -0.143 0.164) 0.854 6.503 ( 0.195 -0.421 -2.266) 2.313 6.514 ( 1.437 -0.834 -0.860) 1.871 6.529 ( -0.418 1.342 -3.725) 3.981 6.543 ( 0.098 1.515 -1.638) 2.234 6.567 ( -1.493 -0.067 -1.799) 2.339 6.609 ( 1.157 3.511 -0.036) 3.696 6.644 ( -0.794 -0.182 -0.925) 1.233 6.673 ( -3.532 2.566 -2.243) 4.908 6.685 ( -0.646 -1.826 -1.603) 2.514 6.767 ( -2.192 -0.019 -0.951) 2.389 6.789 ( -2.146 -3.189 -3.514) 5.208 6.811 ( -2.212 -0.367 -0.717) 2.354 6.852 ( -0.950 -2.265 -4.990) 5.562 6.868 ( -3.800 2.022 -0.010) 4.304 6.991 ( -6.112 -3.164 -0.289) 6.888 6.994 ( 0.246 1.993 -3.168) 3.751 7.005 ( 2.961 3.769 -7.070) 8.542 7.036 ( 0.430 -0.696 -1.928) 2.094 7.094 ( -3.104 2.208 -2.622) 4.624 7.117 ( -0.803 -0.803 -1.005) 1.516 7.154 ( -3.773 -1.911 0.592) 4.271 7.203 ( -0.178 -2.725 -5.434) 6.082 7.240 ( 0.268 -3.206 -2.436) 4.036 7.322 ( 0.791 5.788 0.319) 5.851 7.391 ( 3.751 2.436 3.666) 5.783 7.508 ( -1.007 -4.263 0.511) 4.410 7.540 ( 1.393 -0.204 -0.096) 1.411 7.598 ( 0.231 -0.276 -2.064) 2.096 7.623 ( -0.809 -1.116 0.129) 1.384 7.661 ( 2.566 -1.750 0.444) 3.138 7.847 ( 0.081 -0.742 -3.912) 3.983 8.062 ( -2.065 1.483 2.007) 3.239 8.159 ( 7.916 7.625 9.756) 14.696 8.199 ( 3.069 4.260 -0.607) 5.286 8.298 ( 7.187 -4.038 15.519) 17.572 8.352 ( -2.619 -7.072 3.809) 8.449 8.585 ( 0.048 4.008 -6.626) 7.744 8.730 ( -5.067 8.416 -6.775) 11.933 8.947 ( -12.982 -1.007 13.230) 18.562 9.040 ( -6.649 -10.482 -14.881) 19.379 9.094 ( -10.016 -0.708 13.399) 16.744 9.123 ( -11.085 -0.354 15.082) 18.721 9.445 ( -0.646 2.356 7.028) 7.441 9.475 ( 16.239 5.301 -11.159) 20.405 9.547 ( 7.890 5.892 -0.144) 9.849 9.680 ( 17.168 -4.936 -12.436) 21.766 9.741 ( 12.153 -4.684 -0.902) 13.055 ======================= Grid point 88 (56/68) ======================= q-point: (-0.38 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( -8.334 0.635 1.794) 8.549 1.851 ( -10.716 -3.833 4.868) 12.378 2.073 ( -1.576 2.008 -1.210) 2.824 2.131 ( -4.261 3.757 0.307) 5.689 2.191 ( -5.594 4.145 6.589) 9.586 2.197 ( -1.656 3.835 7.451) 8.542 2.315 ( 0.722 2.015 -1.499) 2.613 2.347 ( 3.894 -0.036 -0.288) 3.905 2.374 ( 3.023 -1.660 -0.005) 3.449 2.486 ( -12.157 -9.667 20.011) 25.331 2.924 ( -5.234 10.051 8.283) 14.037 2.975 ( 5.690 11.379 -11.797) 17.351 3.141 ( -2.674 -7.916 3.154) 8.931 3.217 ( -8.698 7.156 21.102) 23.920 3.320 ( 3.925 -9.580 -10.075) 14.446 3.531 ( 5.352 4.798 -16.335) 17.846 3.570 ( -0.732 -11.034 3.847) 11.708 3.632 ( 1.449 -8.101 -2.002) 8.469 4.163 ( 2.720 -0.711 -7.445) 7.959 4.203 ( 2.587 1.180 -3.515) 4.521 4.301 ( 2.437 1.696 -8.138) 8.663 4.369 ( 2.703 4.203 -4.297) 6.590 4.495 ( 2.438 3.513 -3.785) 5.710 4.575 ( 1.776 -3.562 2.799) 4.866 4.715 ( 5.077 1.549 -2.823) 6.012 4.799 ( 5.352 -3.580 -3.859) 7.507 5.022 ( 2.216 0.472 0.337) 2.290 5.174 ( 0.175 2.824 0.034) 2.830 5.255 ( 2.232 3.163 0.081) 3.872 5.300 ( 0.360 -4.672 0.258) 4.693 5.387 ( -1.421 -1.470 -1.069) 2.307 5.498 ( -7.099 -1.451 3.868) 8.213 5.669 ( 0.622 -2.621 5.665) 6.273 5.679 ( -6.875 -0.855 1.335) 7.056 5.924 ( -1.984 1.856 -3.117) 4.135 6.001 ( -2.473 4.970 2.096) 5.934 6.010 ( 2.854 -1.262 -1.767) 3.586 6.082 ( -0.320 -0.758 0.806) 1.152 6.215 ( 0.854 0.190 -5.179) 5.252 6.310 ( -2.375 -1.462 2.544) 3.774 6.361 ( -0.738 0.404 1.642) 1.845 6.394 ( 0.184 1.214 1.172) 1.698 6.401 ( 0.920 -0.228 3.372) 3.503 6.426 ( -0.114 -0.372 -0.265) 0.471 6.446 ( 0.057 -0.912 -1.384) 1.658 6.473 ( 0.669 0.673 -1.174) 1.509 6.496 ( 2.148 1.179 -0.153) 2.456 6.513 ( -0.133 0.196 -1.223) 1.246 6.523 ( 1.821 -1.122 0.035) 2.140 6.555 ( 2.284 0.300 -0.290) 2.322 6.573 ( 1.864 -0.671 -1.480) 2.472 6.630 ( -0.225 0.110 -0.436) 0.502 6.651 ( 2.345 2.939 -2.886) 4.740 6.663 ( 0.800 1.218 -0.468) 1.530 6.669 ( 1.252 0.351 0.081) 1.302 6.727 ( -1.560 0.417 0.692) 1.757 6.768 ( 1.403 -2.766 -3.534) 4.702 6.784 ( -1.583 1.215 1.850) 2.721 6.833 ( 0.783 -3.758 1.621) 4.167 6.859 ( 2.039 0.378 -0.774) 2.214 6.900 ( -2.710 -2.257 1.296) 3.757 6.991 ( 1.746 2.764 -3.205) 4.578 7.010 ( -0.476 1.904 -2.281) 3.009 7.045 ( 0.662 3.094 0.142) 3.167 7.064 ( 2.826 -1.232 0.289) 3.096 7.102 ( -1.619 1.079 2.369) 3.066 7.136 ( 2.713 -5.058 -1.126) 5.849 7.183 ( 1.895 -0.337 -2.151) 2.886 7.271 ( 3.464 -4.114 -2.452) 5.911 7.317 ( -0.780 6.044 0.371) 6.106 7.470 ( -1.407 -1.366 -1.070) 2.234 7.515 ( 1.686 0.905 -1.048) 2.182 7.572 ( 0.053 -4.166 -1.512) 4.432 7.600 ( -0.814 -1.245 0.957) 1.769 7.619 ( 8.222 1.635 1.089) 8.454 7.732 ( 3.867 -1.075 -2.278) 4.615 7.857 ( 4.156 -2.768 -1.771) 5.298 8.023 ( -3.109 -2.292 1.732) 4.233 8.175 ( -3.770 -2.100 1.992) 4.753 8.317 ( -1.216 6.840 0.661) 6.978 8.391 ( 1.079 8.572 7.234) 11.268 8.440 ( -2.596 4.451 9.219) 10.561 8.498 ( -1.690 9.272 -6.799) 11.621 8.674 ( 0.210 -3.648 -0.370) 3.672 8.776 ( -6.820 -7.949 -13.944) 17.439 8.877 ( -6.093 -2.787 10.118) 12.136 8.968 ( -11.567 -6.015 7.368) 14.975 9.010 ( -5.801 -3.126 12.488) 14.120 9.443 ( -1.586 -0.272 4.002) 4.314 9.649 ( 3.749 13.415 -4.621) 14.676 9.742 ( 18.964 5.641 -12.551) 23.430 9.894 ( 10.950 -6.075 -10.596) 16.403 9.913 ( 10.269 -6.519 -7.592) 14.338 ======================= Grid point 89 (57/68) ======================= q-point: (-0.25 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( -10.723 4.949 15.361) 19.377 1.746 ( -6.499 -11.143 14.584) 19.470 2.037 ( -0.308 0.175 -2.478) 2.503 2.046 ( -8.347 9.495 13.371) 18.401 2.129 ( -2.628 1.220 2.834) 4.053 2.284 ( 5.063 6.304 3.849) 8.955 2.355 ( 3.770 5.902 1.110) 7.091 2.401 ( -9.982 -10.710 20.992) 25.593 2.481 ( 7.722 -3.017 0.773) 8.326 2.501 ( 7.518 -3.298 3.881) 9.081 2.888 ( -4.344 10.646 8.706) 14.422 2.990 ( 4.387 11.518 -12.400) 17.483 3.115 ( -2.809 -6.519 5.184) 8.790 3.197 ( -8.671 8.686 22.480) 25.613 3.314 ( 3.691 -10.538 -12.564) 16.808 3.510 ( 4.242 4.775 -16.029) 17.255 3.565 ( 2.300 -4.413 -9.637) 10.846 3.640 ( -4.072 -17.743 12.299) 21.970 4.165 ( 5.079 1.250 -11.937) 13.032 4.236 ( 4.746 -3.505 -6.735) 8.954 4.323 ( 2.115 2.792 0.048) 3.503 4.427 ( 4.495 5.544 -0.091) 7.138 4.532 ( 2.962 6.234 0.299) 6.908 4.672 ( 5.341 -4.974 4.354) 8.498 4.807 ( 6.667 -0.678 -4.296) 7.960 4.848 ( 2.920 -1.894 -4.031) 5.326 5.048 ( 0.789 3.097 -2.168) 3.862 5.180 ( 0.505 -2.582 -1.496) 3.027 5.285 ( 0.501 0.398 0.400) 0.755 5.298 ( -2.025 -1.790 4.834) 5.538 5.363 ( 1.285 -1.030 -4.375) 4.675 5.417 ( -3.835 0.825 4.076) 5.657 5.585 ( -4.048 1.116 1.890) 4.604 5.694 ( -1.326 -0.715 2.470) 2.893 5.823 ( -5.273 -0.390 -2.812) 5.989 5.968 ( -2.784 3.736 1.606) 4.928 6.037 ( 1.625 1.355 0.726) 2.237 6.110 ( 2.055 -0.809 -0.973) 2.413 6.211 ( 2.329 -0.082 -5.025) 5.539 6.288 ( -0.387 -2.189 1.999) 2.990 6.379 ( -0.016 1.526 1.421) 2.086 6.401 ( -0.550 0.166 -1.380) 1.495 6.425 ( 1.197 -0.400 -0.992) 1.605 6.444 ( 0.722 0.133 2.153) 2.274 6.458 ( 1.282 -0.077 0.603) 1.419 6.486 ( 0.939 1.377 -1.992) 2.597 6.503 ( 0.150 -0.630 -0.706) 0.958 6.513 ( 2.116 -0.667 -0.433) 2.261 6.578 ( 1.709 0.846 -1.429) 2.382 6.594 ( 1.859 0.793 -1.807) 2.711 6.615 ( 0.583 -1.299 0.773) 1.620 6.650 ( 4.247 -0.486 3.024) 5.236 6.673 ( 1.475 -1.267 0.966) 2.171 6.682 ( 0.520 0.662 2.957) 3.075 6.712 ( 0.605 -0.166 0.789) 1.008 6.726 ( 3.169 0.004 -0.264) 3.180 6.763 ( -0.209 -2.038 -0.425) 2.093 6.806 ( 1.469 1.283 3.485) 3.993 6.845 ( -1.789 -0.352 2.240) 2.888 6.879 ( 0.214 -0.049 0.212) 0.305 6.903 ( 0.684 -3.392 2.175) 4.087 6.970 ( -1.345 1.588 -0.923) 2.277 7.039 ( 1.194 1.938 2.025) 3.047 7.067 ( -0.730 0.975 1.859) 2.223 7.125 ( 3.761 -1.481 2.065) 4.539 7.135 ( 3.196 2.324 1.577) 4.255 7.190 ( 3.140 0.144 -1.847) 3.646 7.240 ( 3.152 0.716 -2.936) 4.367 7.314 ( 2.201 -4.557 -1.978) 5.434 7.327 ( 3.692 4.048 0.430) 5.496 7.440 ( 0.266 1.994 -0.673) 2.121 7.505 ( -1.321 -0.190 1.647) 2.120 7.574 ( 0.835 0.776 2.245) 2.518 7.630 ( 3.148 -4.334 -0.511) 5.381 7.757 ( 4.758 -0.500 -1.638) 5.057 7.861 ( 9.978 1.296 -1.903) 10.240 7.921 ( 2.493 -2.288 -1.868) 3.865 7.977 ( -3.151 -7.878 2.456) 8.833 8.150 ( 2.840 0.219 -1.222) 3.099 8.226 ( -8.202 5.553 2.199) 10.146 8.325 ( 0.279 11.900 -10.051) 15.579 8.374 ( -12.053 -0.903 7.871) 14.424 8.403 ( -8.449 -0.707 1.634) 8.635 8.519 ( -8.337 -4.024 -12.450) 15.514 8.650 ( -16.624 1.748 6.043) 17.775 8.753 ( -8.796 -15.342 -3.384) 18.005 8.823 ( 5.332 10.415 5.737) 13.031 9.186 ( 8.009 1.784 8.605) 11.890 9.509 ( 6.154 -4.386 4.313) 8.701 9.597 ( -3.458 13.236 -7.867) 15.780 9.886 ( -1.320 -9.821 -11.065) 14.853 10.038 ( 16.410 1.035 -11.943) 20.322 10.097 ( 14.648 -0.117 -9.055) 17.221 ======================= Grid point 90 (58/68) ======================= q-point: (-0.12 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( -5.610 8.001 21.941) 24.018 1.779 ( -3.071 -14.608 18.076) 23.443 2.009 ( -8.045 13.232 22.513) 27.325 2.063 ( 5.279 0.435 -3.671) 6.445 2.149 ( 4.809 -3.004 -2.615) 6.244 2.378 ( -7.424 -12.208 21.993) 26.227 2.421 ( 4.604 8.015 5.208) 10.609 2.467 ( 6.000 7.576 1.588) 9.793 2.642 ( 6.578 -4.555 2.246) 8.311 2.671 ( 6.243 -2.818 3.900) 7.882 2.883 ( -2.382 10.554 8.519) 13.771 2.972 ( 3.399 11.831 -13.912) 18.576 3.110 ( -1.019 -7.668 3.883) 8.656 3.205 ( -7.857 10.056 25.737) 28.727 3.293 ( 3.650 -10.607 -13.180) 17.307 3.478 ( 3.844 4.489 -15.020) 16.141 3.534 ( 3.984 -1.320 -15.551) 16.107 3.656 ( -6.169 -22.287 20.613) 30.979 4.203 ( 6.845 2.264 -10.880) 13.052 4.284 ( 3.917 -4.169 -5.295) 7.795 4.350 ( 0.911 -1.690 -1.987) 2.763 4.525 ( 4.297 5.149 2.809) 7.271 4.608 ( 2.589 10.563 4.005) 11.589 4.823 ( 5.253 -7.101 5.912) 10.629 4.838 ( 0.747 3.330 -3.716) 5.045 4.922 ( 3.622 -3.515 1.281) 5.207 5.044 ( 1.253 3.121 -2.406) 4.135 5.166 ( -0.110 -4.487 -1.453) 4.717 5.274 ( -4.124 0.093 6.806) 7.958 5.290 ( -2.251 -0.769 2.463) 3.424 5.382 ( 4.691 0.707 -6.180) 7.791 5.403 ( 1.693 0.361 -2.634) 3.152 5.540 ( -2.178 4.741 2.548) 5.806 5.671 ( -1.898 -0.197 -1.720) 2.569 5.691 ( -5.552 -2.424 -0.440) 6.074 5.936 ( -0.868 3.164 -0.182) 3.286 6.074 ( 1.486 0.752 0.028) 1.666 6.128 ( 0.939 -1.731 -2.267) 3.003 6.212 ( 2.618 1.031 -10.070) 10.456 6.332 ( 2.116 -1.859 0.901) 2.957 6.347 ( 0.212 -0.123 -3.097) 3.107 6.391 ( 0.024 1.246 -1.705) 2.112 6.447 ( -0.069 -0.259 -1.363) 1.389 6.457 ( 1.198 -1.250 -3.516) 3.919 6.467 ( 0.979 1.962 0.307) 2.214 6.498 ( 2.089 0.657 -0.901) 2.368 6.511 ( 1.463 -0.672 -0.134) 1.615 6.547 ( 0.230 -0.114 0.662) 0.710 6.599 ( 0.871 0.155 -0.423) 0.981 6.615 ( 1.824 0.972 0.815) 2.222 6.628 ( -0.692 -0.843 1.253) 1.661 6.667 ( -1.717 -1.566 1.155) 2.595 6.704 ( -0.172 0.637 2.281) 2.375 6.728 ( 0.702 0.282 2.955) 3.050 6.750 ( -1.718 -0.691 4.124) 4.520 6.784 ( 2.485 -0.653 -1.238) 2.853 6.807 ( -3.096 1.037 2.277) 3.981 6.830 ( 6.208 -0.656 2.984) 6.919 6.864 ( 0.559 0.442 1.305) 1.487 6.892 ( 2.735 -0.500 2.777) 3.930 6.940 ( -0.861 1.171 -1.288) 1.942 6.957 ( 3.713 -0.680 2.406) 4.477 7.052 ( -0.528 -0.583 4.251) 4.324 7.084 ( 1.827 -0.325 0.889) 2.058 7.149 ( -0.543 -0.038 -1.175) 1.296 7.234 ( 2.198 3.526 -0.573) 4.194 7.240 ( 6.026 1.657 -0.986) 6.327 7.275 ( 3.267 0.609 0.982) 3.465 7.369 ( 4.277 -2.511 2.514) 5.560 7.431 ( 4.914 -3.101 -0.278) 5.817 7.470 ( 1.114 4.263 3.159) 5.421 7.499 ( -0.527 -1.110 1.803) 2.182 7.638 ( 0.459 -3.986 3.811) 5.534 7.702 ( 3.360 5.213 4.199) 7.490 7.831 ( 1.664 0.296 0.071) 1.692 7.865 ( -1.211 -2.148 -0.241) 2.478 7.919 ( -2.376 -3.903 -0.165) 4.572 8.066 ( -7.241 2.141 -3.119) 8.170 8.100 ( 6.845 3.970 -3.861) 8.805 8.156 ( -11.942 -0.643 4.721) 12.857 8.163 ( -4.879 -1.853 -2.772) 5.910 8.210 ( -2.536 6.686 -12.678) 14.556 8.240 ( -10.610 0.752 -1.131) 10.697 8.343 ( 1.901 -8.400 -1.899) 8.819 8.455 ( -0.304 -0.443 -3.063) 3.110 8.597 ( -1.898 -11.709 -4.156) 12.569 8.929 ( 0.594 3.131 2.108) 3.821 9.331 ( -4.485 18.169 -5.095) 19.395 9.430 ( 2.025 13.041 1.678) 13.303 9.692 ( -8.982 -12.123 -13.693) 20.375 9.738 ( 7.723 -11.634 7.966) 16.076 10.145 ( 4.409 6.241 -10.044) 12.620 10.341 ( 11.818 -4.601 -6.394) 14.203 ======================= Grid point 99 (59/68) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.802 ( 0.000 0.000 -0.000) 0.000 1.983 ( 0.000 0.000 0.000) 0.000 2.213 ( 0.000 0.000 0.000) 0.000 2.298 ( 0.000 0.000 -0.000) 0.000 2.329 ( -0.000 0.000 0.000) 0.000 2.345 ( 0.000 0.000 -0.000) 0.000 2.454 ( -0.000 0.000 0.000) 0.000 2.459 ( -0.000 0.000 0.000) 0.000 2.809 ( 0.000 0.000 0.000) 0.000 2.819 ( -0.000 0.000 0.000) 0.000 3.009 ( 0.000 0.000 -0.000) 0.000 3.018 ( 0.000 0.000 -0.000) 0.000 3.051 ( -0.000 0.000 0.000) 0.000 3.116 ( -0.000 0.000 0.000) 0.000 3.236 ( -0.000 0.000 0.000) 0.000 3.241 ( -0.000 0.000 0.000) 0.000 3.719 ( 0.000 0.000 -0.000) 0.000 3.963 ( 0.000 0.000 0.000) 0.000 4.390 ( 0.000 0.000 -0.000) 0.000 4.392 ( -0.000 0.000 0.000) 0.000 4.411 ( -0.000 0.000 0.000) 0.000 4.481 ( 0.000 0.000 0.000) 0.000 4.509 ( 0.000 0.000 0.000) 0.000 4.525 ( -0.000 0.000 0.000) 0.000 4.929 ( 0.000 0.000 0.000) 0.000 5.085 ( -0.000 0.000 0.000) 0.000 5.170 ( -0.000 0.000 0.000) 0.000 5.251 ( -0.000 0.000 0.000) 0.000 5.251 ( 0.000 0.000 0.000) 0.000 5.265 ( 0.000 0.000 -0.000) 0.000 5.350 ( 0.000 0.000 0.000) 0.000 5.406 ( -0.000 0.000 -0.000) 0.000 5.540 ( 0.000 0.000 0.000) 0.000 5.552 ( 0.000 0.000 0.000) 0.000 5.745 ( 0.000 0.000 -0.000) 0.000 5.885 ( -0.000 0.000 0.000) 0.000 5.899 ( 0.000 0.000 0.000) 0.000 6.037 ( 0.000 0.000 0.000) 0.000 6.117 ( 0.000 0.000 0.000) 0.000 6.294 ( -0.000 0.000 0.000) 0.000 6.303 ( 0.000 0.000 -0.000) 0.000 6.338 ( -0.000 0.000 0.000) 0.000 6.426 ( 0.000 0.000 0.000) 0.000 6.448 ( 0.000 0.000 0.000) 0.000 6.470 ( -0.000 0.000 0.000) 0.000 6.528 ( -0.000 0.000 0.000) 0.000 6.547 ( 0.000 0.000 -0.000) 0.000 6.615 ( 0.000 0.000 0.000) 0.000 6.654 ( -0.000 0.000 0.000) 0.000 6.654 ( 0.000 0.000 0.000) 0.000 6.664 ( 0.000 0.000 0.000) 0.000 6.676 ( 0.000 0.000 0.000) 0.000 6.698 ( -0.000 0.000 0.000) 0.000 6.699 ( 0.000 0.000 0.000) 0.000 6.729 ( -0.000 0.000 0.000) 0.000 6.769 ( -0.000 0.000 0.000) 0.000 6.798 ( 0.000 0.000 0.000) 0.000 6.856 ( 0.000 0.000 0.000) 0.000 6.914 ( 0.000 0.000 0.000) 0.000 6.926 ( -0.000 0.000 0.000) 0.000 7.022 ( 0.000 0.000 -0.000) 0.000 7.042 ( -0.000 0.000 0.000) 0.000 7.110 ( 0.000 0.000 0.000) 0.000 7.154 ( 0.000 0.000 0.000) 0.000 7.200 ( 0.000 0.000 0.000) 0.000 7.235 ( -0.000 0.000 0.000) 0.000 7.276 ( -0.000 0.000 0.000) 0.000 7.471 ( -0.000 0.000 0.000) 0.000 7.493 ( 0.000 0.000 0.000) 0.000 7.545 ( -0.000 0.000 -0.000) 0.000 7.609 ( 0.000 0.000 0.000) 0.000 7.610 ( 0.000 0.000 -0.000) 0.000 7.667 ( 0.000 0.000 0.000) 0.000 7.682 ( -0.000 0.000 -0.000) 0.000 7.797 ( -0.000 0.000 0.000) 0.000 7.804 ( 0.000 0.000 -0.000) 0.000 7.845 ( 0.000 0.000 -0.000) 0.000 7.900 ( -0.000 0.000 0.000) 0.000 7.966 ( -0.000 0.000 0.000) 0.000 8.032 ( 0.000 0.000 0.000) 0.000 8.117 ( -0.000 0.000 0.000) 0.000 8.145 ( -0.000 0.000 0.000) 0.000 8.163 ( 0.000 0.000 -0.000) 0.000 8.339 ( -0.000 0.000 0.000) 0.000 8.451 ( 0.000 0.000 -0.000) 0.000 8.588 ( 0.000 0.000 0.000) 0.000 8.880 ( 0.000 0.000 0.000) 0.000 9.276 ( 0.000 0.000 0.000) 0.000 9.361 ( -0.000 0.000 -0.000) 0.000 9.477 ( 0.000 0.000 0.000) 0.000 9.488 ( -0.000 0.000 -0.000) 0.000 10.172 ( 0.000 0.000 0.000) 0.000 10.495 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 101 (60/68) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( 6.882 0.000 -10.604) 12.641 1.967 ( -0.632 0.000 -1.656) 1.773 2.135 ( -6.820 0.000 2.687) 7.330 2.285 ( 4.919 0.000 -12.984) 13.884 2.290 ( -5.666 0.000 2.957) 6.391 2.331 ( 0.646 0.000 -9.166) 9.189 2.410 ( -1.058 0.000 -8.884) 8.946 2.486 ( -1.794 0.000 12.517) 12.645 2.741 ( -6.280 0.000 -1.407) 6.436 2.743 ( -7.222 0.000 -0.555) 7.243 3.007 ( 4.258 0.000 -11.574) 12.332 3.017 ( 5.849 0.000 -15.803) 16.851 3.071 ( -3.436 0.000 14.431) 14.835 3.133 ( -1.559 0.000 8.958) 9.092 3.238 ( 0.215 0.000 0.219) 0.307 3.241 ( 0.115 0.000 -0.059) 0.129 3.697 ( 0.203 0.000 -5.682) 5.686 3.919 ( -3.365 0.000 -1.645) 3.746 4.353 ( -1.604 0.000 -6.836) 7.022 4.354 ( -2.034 0.000 -5.231) 5.613 4.363 ( -6.380 0.000 7.449) 9.808 4.393 ( -7.011 0.000 1.996) 7.290 4.440 ( -3.535 0.000 -0.748) 3.613 4.605 ( 0.516 0.000 9.163) 9.177 4.935 ( -1.080 0.000 1.560) 1.897 4.994 ( -8.674 0.000 0.758) 8.707 5.001 ( -12.321 0.000 1.943) 12.474 5.214 ( -3.589 0.000 5.562) 6.620 5.240 ( -1.275 0.000 -1.711) 2.134 5.316 ( -1.370 0.000 -1.434) 1.984 5.328 ( 4.761 0.000 -2.638) 5.443 5.437 ( 6.206 0.000 -4.660) 7.760 5.576 ( 0.587 0.000 1.808) 1.901 5.679 ( 10.175 0.000 -1.736) 10.322 5.781 ( 6.009 0.000 -7.454) 9.575 5.923 ( 2.977 0.000 -3.063) 4.272 5.935 ( 1.851 0.000 7.634) 7.855 6.062 ( 1.001 0.000 1.967) 2.207 6.106 ( -0.824 0.000 -0.534) 0.982 6.307 ( -0.430 0.000 1.712) 1.765 6.326 ( 2.571 0.000 1.226) 2.849 6.358 ( 1.302 0.000 0.142) 1.310 6.407 ( -1.238 0.000 1.320) 1.810 6.442 ( -1.416 0.000 -0.371) 1.464 6.443 ( -1.069 0.000 -0.296) 1.109 6.488 ( -3.626 0.000 1.547) 3.942 6.512 ( -2.211 0.000 -1.429) 2.632 6.581 ( -4.613 0.000 1.956) 5.011 6.599 ( 1.996 0.000 -1.848) 2.720 6.616 ( -0.781 0.000 -0.842) 1.149 6.647 ( 0.292 0.000 -0.543) 0.616 6.668 ( -2.598 0.000 5.823) 6.377 6.743 ( -0.221 0.000 -0.580) 0.621 6.785 ( 5.825 0.000 -6.721) 8.894 6.792 ( 2.379 0.000 -1.830) 3.001 6.846 ( 2.604 0.000 -4.508) 5.206 6.853 ( 5.431 0.000 -0.809) 5.491 6.856 ( 3.253 0.000 -1.877) 3.755 6.911 ( 3.116 0.000 -1.146) 3.320 6.959 ( 3.034 0.000 -4.823) 5.698 6.975 ( -4.584 0.000 -5.013) 6.793 7.041 ( 0.400 0.000 -4.110) 4.130 7.121 ( -1.995 0.000 -1.893) 2.750 7.129 ( 1.359 0.000 -1.291) 1.874 7.131 ( -1.494 0.000 -0.244) 1.514 7.178 ( -7.042 0.000 -1.204) 7.144 7.221 ( -1.464 0.000 -2.096) 2.556 7.353 ( -3.857 0.000 -3.372) 5.124 7.402 ( -3.096 0.000 -1.139) 3.299 7.515 ( -5.794 0.000 -6.293) 8.555 7.520 ( -7.551 0.000 4.075) 8.580 7.584 ( -5.290 0.000 0.182) 5.293 7.631 ( -5.218 0.000 -1.000) 5.313 7.676 ( 0.008 0.000 -2.495) 2.495 7.760 ( -7.250 0.000 0.512) 7.268 7.843 ( -0.910 0.000 3.288) 3.412 7.844 ( 0.029 0.000 4.893) 4.893 7.933 ( 1.040 0.000 9.658) 9.713 7.976 ( 1.289 0.000 6.400) 6.528 8.133 ( 5.134 0.000 -1.060) 5.242 8.166 ( 11.406 0.000 -1.827) 11.551 8.279 ( 6.132 0.000 1.953) 6.436 8.340 ( 18.566 0.000 -4.797) 19.176 8.356 ( 11.387 0.000 -10.515) 15.499 8.559 ( 5.850 0.000 -3.848) 7.002 8.696 ( 5.522 0.000 10.426) 11.798 8.864 ( -1.029 0.000 5.837) 5.927 8.974 ( -14.131 0.000 -9.342) 16.940 9.310 ( -4.323 0.000 -3.502) 5.563 9.577 ( 3.818 0.000 16.601) 17.035 9.670 ( 2.779 0.000 13.319) 13.606 10.044 ( -12.208 0.000 -0.649) 12.225 10.348 ( -14.788 0.000 0.313) 14.791 ======================= Grid point 102 (61/68) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( 4.474 0.000 -19.110) 19.627 1.982 ( 2.830 0.000 1.651) 3.276 2.052 ( -3.031 0.000 2.613) 4.002 2.213 ( -3.054 0.000 1.388) 3.355 2.226 ( -1.877 0.000 -10.468) 10.635 2.320 ( -0.005 0.000 -10.699) 10.699 2.325 ( 7.988 0.000 -15.227) 17.195 2.509 ( -6.467 0.000 6.722) 9.328 2.571 ( -9.169 0.000 -1.603) 9.308 2.584 ( -6.803 0.000 5.345) 8.651 3.020 ( 7.043 0.000 -15.514) 17.038 3.027 ( 7.455 0.000 -18.042) 19.522 3.109 ( -4.020 0.000 16.050) 16.546 3.175 ( -1.994 0.000 11.901) 12.067 3.248 ( 0.627 0.000 0.146) 0.644 3.250 ( 0.798 0.000 0.391) 0.889 3.670 ( 1.064 0.000 -4.018) 4.157 3.843 ( -1.683 0.000 -3.094) 3.522 4.228 ( -7.102 0.000 -0.013) 7.102 4.274 ( -3.157 0.000 -0.626) 3.218 4.287 ( -5.836 0.000 5.216) 7.827 4.318 ( -1.010 0.000 -3.659) 3.796 4.350 ( -4.189 0.000 -2.740) 5.006 4.672 ( -0.508 0.000 9.165) 9.179 4.766 ( -9.713 0.000 3.236) 10.237 4.813 ( -8.554 0.000 -0.779) 8.589 4.970 ( 0.455 0.000 2.055) 2.105 5.194 ( -2.367 0.000 -0.156) 2.372 5.196 ( -2.640 0.000 6.981) 7.464 5.294 ( 0.190 0.000 -1.796) 1.806 5.406 ( 4.344 0.000 -0.014) 4.344 5.543 ( 5.379 0.000 -8.039) 9.673 5.589 ( 2.043 0.000 3.248) 3.837 5.820 ( 3.931 0.000 -0.291) 3.942 5.856 ( 7.438 0.000 -10.023) 12.481 5.960 ( 4.182 0.000 -5.928) 7.254 6.029 ( 1.057 0.000 8.306) 8.373 6.075 ( -0.052 0.000 -0.346) 0.350 6.079 ( -1.784 0.000 -0.344) 1.817 6.307 ( -0.140 0.000 1.582) 1.588 6.375 ( 0.990 0.000 0.842) 1.299 6.379 ( 0.744 0.000 0.511) 0.903 6.413 ( 0.210 0.000 0.656) 0.688 6.428 ( 0.044 0.000 2.654) 2.654 6.443 ( 1.345 0.000 0.601) 1.474 6.460 ( -0.201 0.000 0.763) 0.790 6.492 ( -0.788 0.000 -0.864) 1.170 6.524 ( -2.550 0.000 3.204) 4.095 6.575 ( -2.335 0.000 -3.671) 4.350 6.579 ( -1.995 0.000 -2.918) 3.535 6.638 ( -0.991 0.000 -0.611) 1.164 6.657 ( -3.583 0.000 3.469) 4.988 6.710 ( -1.711 0.000 -2.858) 3.331 6.765 ( -2.495 0.000 -4.557) 5.195 6.805 ( -2.096 0.000 -3.804) 4.343 6.809 ( -4.184 0.000 -1.611) 4.484 6.820 ( 2.039 0.000 -6.042) 6.377 6.876 ( 0.146 0.000 -3.502) 3.505 6.898 ( -1.523 0.000 -7.291) 7.449 6.940 ( 2.679 0.000 -4.246) 5.020 7.008 ( -0.976 0.000 -0.782) 1.251 7.019 ( 3.823 0.000 -7.541) 8.455 7.032 ( -3.086 0.000 -2.231) 3.808 7.072 ( -2.882 0.000 -2.308) 3.692 7.149 ( -0.033 0.000 -0.295) 0.297 7.163 ( 0.803 0.000 0.330) 0.868 7.205 ( 2.867 0.000 -5.940) 6.595 7.245 ( -4.011 0.000 -2.828) 4.908 7.298 ( -5.789 0.000 -1.462) 5.971 7.382 ( -4.040 0.000 -1.169) 4.206 7.417 ( -5.322 0.000 2.162) 5.745 7.500 ( -3.683 0.000 2.569) 4.491 7.575 ( 1.075 0.000 -0.211) 1.096 7.599 ( -3.011 0.000 0.150) 3.015 7.647 ( -4.644 0.000 1.079) 4.767 7.823 ( -5.040 0.000 3.946) 6.401 7.884 ( 0.858 0.000 5.645) 5.710 7.946 ( -0.955 0.000 4.292) 4.397 8.139 ( -2.820 0.000 8.904) 9.340 8.167 ( 5.898 0.000 11.241) 12.694 8.398 ( -5.783 0.000 -6.099) 8.405 8.410 ( 13.523 0.000 -4.768) 14.340 8.478 ( -7.982 0.000 -6.045) 10.012 8.480 ( 14.535 0.000 -14.104) 20.253 8.670 ( 16.822 0.000 -9.029) 19.092 8.845 ( 10.806 0.000 -2.090) 11.007 8.915 ( 11.212 0.000 7.848) 13.686 9.015 ( 7.063 0.000 12.253) 14.143 9.279 ( 2.527 0.000 -1.827) 3.119 9.702 ( -3.577 0.000 18.207) 18.555 9.714 ( -11.682 0.000 -0.247) 11.685 9.772 ( -11.460 0.000 13.371) 17.610 9.976 ( -20.940 0.000 1.033) 20.966 ======================= Grid point 103 (62/68) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( -0.387 0.000 -8.691) 8.700 2.041 ( 4.011 0.000 -5.427) 6.748 2.047 ( -0.066 0.000 2.598) 2.599 2.133 ( -0.662 0.000 -7.496) 7.526 2.185 ( -0.526 0.000 -1.289) 1.392 2.281 ( 1.105 0.000 -4.898) 5.022 2.360 ( -6.408 0.000 -1.087) 6.499 2.385 ( 7.787 0.000 -12.531) 14.753 2.408 ( -5.535 0.000 -0.754) 5.586 2.559 ( -4.838 0.000 10.569) 11.623 3.051 ( 6.862 0.000 -15.151) 16.632 3.061 ( 6.962 0.000 -12.434) 14.250 3.129 ( -4.681 0.000 13.266) 14.067 3.207 ( -2.767 0.000 9.636) 10.025 3.262 ( 0.535 0.000 0.190) 0.568 3.270 ( 0.790 0.000 0.482) 0.925 3.690 ( 1.333 0.000 1.986) 2.392 3.832 ( 2.751 0.000 -3.872) 4.750 4.113 ( -5.103 0.000 2.111) 5.522 4.216 ( -5.689 0.000 8.899) 10.563 4.232 ( 0.644 0.000 -7.075) 7.104 4.263 ( -2.761 0.000 -0.428) 2.794 4.285 ( 0.266 0.000 -4.239) 4.248 4.659 ( -3.751 0.000 -1.139) 3.921 4.662 ( -3.673 0.000 2.660) 4.535 4.731 ( -1.503 0.000 6.142) 6.323 4.990 ( 0.270 0.000 1.461) 1.485 5.151 ( -1.807 0.000 -0.304) 1.832 5.210 ( -0.936 0.000 6.343) 6.411 5.284 ( 0.158 0.000 -2.483) 2.488 5.497 ( 3.805 0.000 2.030) 4.313 5.514 ( -1.374 0.000 -2.684) 3.015 5.719 ( 8.155 0.000 -2.496) 8.528 5.836 ( -1.064 0.000 0.873) 1.377 5.909 ( 2.746 0.000 -4.315) 5.115 5.990 ( 2.822 0.000 -6.121) 6.741 6.015 ( -2.904 0.000 -1.264) 3.167 6.083 ( 1.326 0.000 -0.062) 1.328 6.092 ( 0.246 0.000 4.300) 4.307 6.340 ( 2.135 0.000 1.460) 2.586 6.379 ( 0.058 0.000 -0.132) 0.144 6.409 ( 1.645 0.000 0.738) 1.803 6.424 ( -0.780 0.000 -2.377) 2.502 6.438 ( -0.332 0.000 2.377) 2.400 6.448 ( -1.498 0.000 -0.211) 1.513 6.457 ( -2.615 0.000 1.470) 3.000 6.476 ( 1.606 0.000 0.941) 1.861 6.503 ( -1.145 0.000 -3.063) 3.270 6.506 ( -2.095 0.000 -1.681) 2.686 6.532 ( 0.221 0.000 2.286) 2.297 6.571 ( -5.136 0.000 -1.308) 5.300 6.611 ( -2.623 0.000 -0.137) 2.627 6.648 ( -1.280 0.000 -4.239) 4.428 6.672 ( -2.762 0.000 -4.084) 4.931 6.737 ( -1.633 0.000 -4.105) 4.417 6.757 ( -1.003 0.000 -0.353) 1.063 6.780 ( -5.614 0.000 -1.415) 5.790 6.807 ( 0.365 0.000 -3.168) 3.189 6.883 ( 1.400 0.000 -0.270) 1.426 6.904 ( -5.637 0.000 -1.881) 5.943 6.924 ( 0.577 0.000 -3.722) 3.767 6.993 ( -0.643 0.000 0.045) 0.645 7.010 ( 0.707 0.000 -2.839) 2.926 7.044 ( 1.034 0.000 -6.215) 6.300 7.106 ( -2.759 0.000 -1.644) 3.211 7.153 ( -4.460 0.000 -0.113) 4.462 7.179 ( -1.479 0.000 -1.203) 1.906 7.194 ( -0.478 0.000 -2.581) 2.625 7.228 ( 1.232 0.000 -2.048) 2.390 7.357 ( -2.641 0.000 1.748) 3.167 7.377 ( 1.293 0.000 4.797) 4.968 7.487 ( 0.496 0.000 -0.355) 0.610 7.559 ( -1.998 0.000 0.888) 2.187 7.607 ( -0.650 0.000 1.103) 1.280 7.616 ( 2.231 0.000 0.057) 2.232 7.736 ( -5.104 0.000 1.598) 5.349 7.933 ( -3.533 0.000 3.493) 4.968 7.951 ( 1.775 0.000 5.889) 6.151 8.115 ( -1.597 0.000 -0.633) 1.718 8.224 ( -4.401 0.000 -3.107) 5.388 8.242 ( -8.427 0.000 -4.390) 9.502 8.427 ( 7.840 0.000 20.062) 21.539 8.583 ( 7.015 0.000 -4.095) 8.123 8.678 ( 15.493 0.000 -16.382) 22.548 8.855 ( 5.114 0.000 -7.469) 9.052 9.038 ( 5.535 0.000 5.607) 7.878 9.206 ( 3.471 0.000 9.614) 10.221 9.233 ( 18.236 0.000 -6.618) 19.400 9.302 ( -0.443 0.000 -10.735) 10.744 9.455 ( -20.077 0.000 7.990) 21.609 9.532 ( -0.935 0.000 -2.400) 2.576 9.698 ( -9.011 0.000 16.390) 18.704 9.786 ( -8.989 0.000 12.133) 15.100 ======================= Grid point 104 (63/68) ======================= q-point: ( 0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( -0.000 0.000 -0.000) 0.000 2.058 ( -0.000 0.000 -0.000) 0.000 2.063 ( -0.000 0.000 -0.000) 0.000 2.101 ( -0.000 0.000 0.000) 0.000 2.170 ( -0.000 0.000 -0.000) 0.000 2.269 ( -0.000 0.000 0.000) 0.000 2.292 ( -0.000 0.000 0.000) 0.000 2.362 ( -0.000 0.000 0.000) 0.000 2.426 ( -0.000 0.000 0.000) 0.000 2.541 ( 0.000 0.000 -0.000) 0.000 3.069 ( 0.000 0.000 -0.000) 0.000 3.092 ( 0.000 0.000 -0.000) 0.000 3.125 ( -0.000 0.000 0.000) 0.000 3.210 ( -0.000 0.000 0.000) 0.000 3.268 ( -0.000 0.000 0.000) 0.000 3.280 ( -0.000 0.000 0.000) 0.000 3.718 ( 0.000 0.000 -0.000) 0.000 3.856 ( -0.000 0.000 0.000) 0.000 4.070 ( -0.000 0.000 0.000) 0.000 4.193 ( -0.000 0.000 -0.000) 0.000 4.207 ( -0.000 0.000 0.000) 0.000 4.240 ( -0.000 0.000 0.000) 0.000 4.270 ( -0.000 0.000 0.000) 0.000 4.615 ( -0.000 0.000 0.000) 0.000 4.639 ( -0.000 0.000 0.000) 0.000 4.740 ( -0.000 0.000 0.000) 0.000 4.998 ( -0.000 0.000 0.000) 0.000 5.130 ( -0.000 0.000 0.000) 0.000 5.230 ( -0.000 0.000 0.000) 0.000 5.271 ( -0.000 0.000 -0.000) 0.000 5.488 ( -0.000 0.000 -0.000) 0.000 5.548 ( -0.000 0.000 0.000) 0.000 5.817 ( 0.000 0.000 -0.000) 0.000 5.828 ( -0.000 0.000 0.000) 0.000 5.897 ( -0.000 0.000 0.000) 0.000 5.980 ( -0.000 0.000 -0.000) 0.000 5.992 ( -0.000 0.000 -0.000) 0.000 6.104 ( -0.000 0.000 0.000) 0.000 6.111 ( -0.000 0.000 0.000) 0.000 6.373 ( -0.000 0.000 0.000) 0.000 6.384 ( -0.000 0.000 -0.000) 0.000 6.387 ( 0.000 0.000 0.000) 0.000 6.408 ( 0.000 0.000 -0.000) 0.000 6.433 ( -0.000 0.000 -0.000) 0.000 6.452 ( -0.000 0.000 -0.000) 0.000 6.468 ( 0.000 0.000 0.000) 0.000 6.470 ( 0.000 0.000 0.000) 0.000 6.499 ( -0.000 0.000 0.000) 0.000 6.502 ( -0.000 0.000 0.000) 0.000 6.510 ( 0.000 0.000 0.000) 0.000 6.515 ( -0.000 0.000 0.000) 0.000 6.539 ( -0.000 0.000 0.000) 0.000 6.630 ( 0.000 0.000 0.000) 0.000 6.637 ( -0.000 0.000 0.000) 0.000 6.706 ( 0.000 0.000 -0.000) 0.000 6.716 ( -0.000 0.000 0.000) 0.000 6.743 ( -0.000 0.000 -0.000) 0.000 6.803 ( -0.000 0.000 0.000) 0.000 6.843 ( -0.000 0.000 0.000) 0.000 6.902 ( -0.000 0.000 -0.000) 0.000 6.924 ( -0.000 0.000 0.000) 0.000 6.984 ( -0.000 0.000 0.000) 0.000 7.003 ( -0.000 0.000 -0.000) 0.000 7.036 ( -0.000 0.000 0.000) 0.000 7.061 ( -0.000 0.000 0.000) 0.000 7.089 ( 0.000 0.000 -0.000) 0.000 7.162 ( -0.000 0.000 0.000) 0.000 7.174 ( -0.000 0.000 0.000) 0.000 7.239 ( -0.000 0.000 0.000) 0.000 7.336 ( -0.000 0.000 -0.000) 0.000 7.439 ( -0.000 0.000 -0.000) 0.000 7.475 ( 0.000 0.000 0.000) 0.000 7.542 ( -0.000 0.000 -0.000) 0.000 7.608 ( -0.000 0.000 0.000) 0.000 7.640 ( -0.000 0.000 -0.000) 0.000 7.685 ( -0.000 0.000 -0.000) 0.000 7.894 ( 0.000 0.000 0.000) 0.000 8.007 ( 0.000 0.000 0.000) 0.000 8.090 ( 0.000 0.000 -0.000) 0.000 8.132 ( -0.000 0.000 -0.000) 0.000 8.186 ( -0.000 0.000 -0.000) 0.000 8.634 ( -0.000 0.000 -0.000) 0.000 8.689 ( 0.000 0.000 0.000) 0.000 8.751 ( -0.000 0.000 -0.000) 0.000 8.816 ( 0.000 0.000 -0.000) 0.000 9.115 ( -0.000 0.000 0.000) 0.000 9.167 ( -0.000 0.000 0.000) 0.000 9.254 ( -0.000 0.000 -0.000) 0.000 9.303 ( -0.000 0.000 0.000) 0.000 9.429 ( -0.000 0.000 0.000) 0.000 9.630 ( 0.000 0.000 -0.000) 0.000 9.636 ( -0.000 0.000 0.000) 0.000 9.683 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 109 (64/68) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.841 ( 0.000 2.909 -0.000) 2.909 2.004 ( 0.000 1.878 0.000) 1.878 2.119 ( 0.000 -5.284 -0.000) 5.284 2.121 ( -0.000 -7.641 0.000) 7.641 2.448 ( 0.000 10.531 -0.000) 10.531 2.535 ( 0.000 10.181 0.000) 10.181 2.553 ( -0.000 5.416 -0.000) 5.416 2.627 ( -0.000 10.235 0.000) 10.235 2.748 ( -0.000 -5.455 0.000) 5.455 2.793 ( -0.000 -1.935 0.000) 1.935 2.855 ( 0.000 -9.723 -0.000) 9.723 2.886 ( -0.000 -8.946 0.000) 8.946 3.140 ( 0.000 3.892 -0.000) 3.892 3.169 ( -0.000 2.808 0.000) 2.808 3.209 ( -0.000 -2.306 0.000) 2.306 3.220 ( 0.000 -1.772 -0.000) 1.772 3.781 ( 0.000 5.299 -0.000) 5.299 3.969 ( 0.000 0.849 -0.000) 0.849 4.072 ( -0.000 -12.850 0.000) 12.850 4.173 ( 0.000 -9.200 0.000) 9.200 4.279 ( 0.000 -5.150 0.000) 5.150 4.645 ( 0.000 4.962 0.000) 4.962 4.735 ( -0.000 10.237 -0.000) 10.237 4.751 ( 0.000 9.781 0.000) 9.781 5.007 ( 0.000 -2.128 -0.000) 2.128 5.007 ( -0.000 -5.322 0.000) 5.322 5.039 ( 0.000 0.545 0.000) 0.545 5.173 ( -0.000 -3.062 0.000) 3.062 5.263 ( 0.000 0.370 -0.000) 0.370 5.272 ( -0.000 -3.956 0.000) 3.956 5.393 ( -0.000 -0.695 -0.000) 0.695 5.417 ( -0.000 3.293 0.000) 3.293 5.542 ( 0.000 0.109 0.000) 0.109 5.565 ( 0.000 0.920 0.000) 0.920 5.770 ( -0.000 1.546 0.000) 1.546 5.853 ( -0.000 -1.402 0.000) 1.402 5.886 ( 0.000 -0.838 0.000) 0.838 6.080 ( 0.000 2.278 0.000) 2.278 6.120 ( 0.000 0.136 0.000) 0.136 6.281 ( -0.000 -0.829 0.000) 0.829 6.337 ( 0.000 1.998 0.000) 1.998 6.369 ( 0.000 1.751 0.000) 1.751 6.418 ( 0.000 -0.624 0.000) 0.624 6.461 ( 0.000 -1.452 0.000) 1.452 6.468 ( -0.000 3.068 0.000) 3.068 6.508 ( -0.000 -0.913 0.000) 0.913 6.527 ( 0.000 -1.255 0.000) 1.255 6.611 ( -0.000 -3.852 0.000) 3.852 6.620 ( -0.000 -0.019 0.000) 0.019 6.639 ( -0.000 0.110 -0.000) 0.110 6.659 ( -0.000 -0.257 0.000) 0.257 6.664 ( 0.000 -0.432 0.000) 0.432 6.692 ( 0.000 1.076 0.000) 1.076 6.740 ( -0.000 0.334 0.000) 0.334 6.745 ( 0.000 0.827 -0.000) 0.827 6.781 ( 0.000 1.068 0.000) 1.068 6.811 ( 0.000 0.252 0.000) 0.252 6.887 ( 0.000 2.298 0.000) 2.298 6.918 ( -0.000 -0.579 0.000) 0.579 6.938 ( 0.000 2.528 0.000) 2.528 7.015 ( 0.000 -2.904 -0.000) 2.904 7.048 ( 0.000 1.689 0.000) 1.689 7.116 ( -0.000 0.531 0.000) 0.531 7.128 ( -0.000 -1.582 0.000) 1.582 7.155 ( 0.000 -2.056 0.000) 2.056 7.271 ( -0.000 1.873 0.000) 1.873 7.342 ( -0.000 3.230 0.000) 3.230 7.468 ( -0.000 -0.227 0.000) 0.227 7.485 ( 0.000 -0.569 0.000) 0.569 7.551 ( -0.000 0.318 -0.000) 0.318 7.618 ( -0.000 1.032 0.000) 1.032 7.627 ( 0.000 1.173 -0.000) 1.173 7.665 ( -0.001 -1.466 0.002) 1.466 7.665 ( 0.001 0.094 -0.002) 0.094 7.765 ( 0.000 -1.890 0.000) 1.890 7.793 ( 0.000 -0.558 -0.000) 0.558 7.832 ( -0.000 -1.833 -0.000) 1.833 7.875 ( -0.000 -0.498 0.000) 0.498 7.951 ( 0.000 0.220 0.000) 0.220 8.047 ( 0.000 -4.574 0.000) 4.574 8.081 ( 0.000 -0.548 0.000) 0.548 8.125 ( -0.000 0.443 0.000) 0.443 8.138 ( 0.000 1.373 -0.000) 1.373 8.381 ( 0.000 -3.513 0.000) 3.513 8.432 ( 0.000 4.143 -0.000) 4.143 8.723 ( -0.000 8.978 0.000) 8.978 8.858 ( 0.000 -1.232 0.000) 1.232 9.006 ( -0.000 -12.673 0.000) 12.673 9.251 ( -0.000 -3.607 -0.000) 3.607 9.695 ( 0.000 10.542 0.000) 10.542 9.822 ( -0.000 17.387 0.000) 17.387 10.085 ( 0.000 -6.408 0.000) 6.408 10.354 ( 0.000 -10.779 0.000) 10.779 ======================= Grid point 111 (65/68) ======================= q-point: ( 0.12 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( 5.390 2.721 -6.636) 8.972 1.984 ( -0.869 1.633 -2.458) 3.076 2.039 ( -5.751 -4.333 3.755) 8.121 2.130 ( 3.704 -8.000 -14.523) 16.989 2.423 ( -8.076 6.470 3.252) 10.846 2.460 ( 5.424 12.084 -15.192) 20.155 2.538 ( -3.706 4.443 -3.005) 6.519 2.634 ( -1.830 10.298 9.680) 14.251 2.679 ( -6.298 -3.255 -1.349) 7.216 2.735 ( -5.306 -1.455 -1.760) 5.776 2.840 ( 6.353 -9.889 -18.301) 21.751 2.921 ( -3.568 -8.838 16.925) 19.424 3.137 ( 4.626 3.828 -12.764) 14.106 3.183 ( -2.840 2.246 11.502) 12.058 3.207 ( 2.886 -2.244 -7.919) 8.722 3.233 ( -1.871 -0.990 8.318) 8.583 3.760 ( -0.133 5.423 -4.611) 7.120 3.933 ( -3.555 1.385 0.784) 3.895 4.046 ( -0.597 -12.691 -4.679) 13.540 4.129 ( -4.448 -8.506 1.617) 9.734 4.304 ( 0.971 -3.972 2.157) 4.623 4.587 ( -5.253 6.036 -3.286) 8.650 4.649 ( -5.625 9.371 0.393) 10.937 4.739 ( -4.123 6.940 4.960) 9.474 4.870 ( -10.194 -5.388 1.763) 11.664 4.953 ( -8.530 -5.883 0.502) 10.375 5.014 ( -1.444 4.862 0.851) 5.143 5.143 ( -1.086 -4.354 0.533) 4.519 5.228 ( -3.820 0.088 5.214) 6.465 5.265 ( -0.706 -2.921 -0.957) 3.154 5.420 ( 1.040 3.304 0.108) 3.466 5.437 ( 6.656 -0.067 -4.246) 7.895 5.589 ( 1.448 0.854 -1.418) 2.200 5.673 ( 9.700 -0.388 -1.927) 9.897 5.799 ( 6.490 0.836 -10.221) 12.136 5.913 ( 2.385 0.614 6.047) 6.530 5.937 ( 2.512 -0.812 5.507) 6.107 6.090 ( 0.040 1.514 -1.199) 1.932 6.108 ( -0.110 0.159 -0.035) 0.196 6.312 ( 1.123 -0.590 3.192) 3.435 6.322 ( -1.055 0.758 0.217) 1.317 6.367 ( 0.444 0.177 -1.315) 1.399 6.402 ( -0.754 0.139 0.938) 1.212 6.440 ( -1.540 0.122 -0.254) 1.566 6.459 ( -1.713 -0.448 1.738) 2.481 6.494 ( -1.794 0.678 0.912) 2.124 6.507 ( -1.669 0.489 -1.681) 2.419 6.558 ( -1.124 -1.376 0.930) 2.005 6.590 ( -0.746 -0.305 0.185) 0.827 6.644 ( -1.054 0.840 -1.457) 1.984 6.646 ( 0.799 0.869 0.081) 1.183 6.667 ( -0.632 -0.415 1.652) 1.816 6.737 ( -0.592 -0.582 -0.431) 0.936 6.769 ( 2.389 -1.140 -2.198) 3.441 6.773 ( 2.218 -0.755 -1.048) 2.567 6.838 ( 2.336 0.789 -3.736) 4.476 6.854 ( 3.755 0.049 -4.149) 5.596 6.905 ( 0.301 0.301 -2.246) 2.286 6.922 ( 5.741 1.858 -2.977) 6.728 6.942 ( 0.739 -0.937 -4.895) 5.038 6.973 ( -1.729 -0.084 -3.823) 4.197 7.037 ( -1.058 -0.553 -3.762) 3.947 7.090 ( -1.390 -0.332 -1.014) 1.752 7.133 ( 2.270 0.218 -2.870) 3.666 7.143 ( 0.298 -0.156 -0.571) 0.663 7.224 ( -2.930 3.119 -0.152) 4.282 7.254 ( -5.140 1.761 -2.169) 5.851 7.340 ( -7.240 -1.685 -4.435) 8.656 7.417 ( -7.541 -3.265 -1.702) 8.392 7.443 ( -1.371 2.822 -1.516) 3.485 7.525 ( -2.064 -3.821 -3.365) 5.493 7.573 ( -3.210 1.861 -4.107) 5.535 7.682 ( -3.652 1.803 3.040) 5.082 7.740 ( -4.809 2.138 6.348) 8.246 7.784 ( -4.121 4.879 -0.383) 6.398 7.837 ( 0.823 0.447 3.355) 3.483 7.875 ( -1.547 1.421 4.026) 4.541 7.911 ( 3.830 -2.078 7.006) 8.251 8.002 ( -4.314 1.622 6.048) 7.604 8.018 ( 3.263 -4.946 0.649) 5.961 8.155 ( 9.315 -5.306 1.752) 10.862 8.221 ( 12.699 -5.390 1.210) 13.849 8.341 ( 2.365 3.751 -2.731) 5.208 8.365 ( 15.548 0.183 -10.708) 18.879 8.435 ( 6.883 -4.305 -5.696) 9.917 8.621 ( -1.294 -4.043 -5.089) 6.627 8.949 ( 3.593 3.882 2.388) 5.803 9.104 ( 4.997 7.568 10.907) 14.185 9.394 ( 5.904 -9.176 14.744) 18.342 9.541 ( -9.879 16.269 -5.277) 19.751 9.802 ( -6.547 0.787 3.482) 7.457 9.987 ( -10.273 -1.379 4.225) 11.193 10.237 ( -13.005 -7.955 3.389) 15.617 ======================= Grid point 112 (66/68) ======================= q-point: ( 0.25 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( 1.217 1.783 -16.503) 16.644 1.978 ( 3.716 0.240 0.504) 3.758 2.018 ( 0.211 -1.855 3.017) 3.548 2.086 ( 3.982 -6.468 -16.369) 18.046 2.280 ( -6.815 4.312 1.771) 8.257 2.412 ( -5.964 1.878 -2.328) 6.672 2.486 ( 6.752 10.850 -14.772) 19.533 2.512 ( -6.993 0.490 -4.118) 8.130 2.568 ( -7.902 -0.282 -2.596) 8.322 2.686 ( -2.187 8.983 10.312) 13.849 2.853 ( 8.098 -9.229 -18.189) 21.945 2.968 ( -3.961 -8.481 16.385) 18.870 3.148 ( 6.489 3.676 -14.683) 16.468 3.210 ( -0.508 0.239 3.342) 3.389 3.218 ( 1.299 -1.065 1.217) 2.074 3.260 ( -1.954 0.188 9.441) 9.643 3.731 ( 0.445 5.291 -3.405) 6.308 3.866 ( -3.051 2.113 0.275) 3.722 4.002 ( -0.858 -11.922 -2.875) 12.294 4.046 ( -3.492 -8.069 -1.672) 8.950 4.316 ( -1.531 -0.563 1.493) 2.212 4.433 ( -7.353 4.780 -1.014) 8.828 4.553 ( -4.416 8.829 -0.317) 9.876 4.690 ( -4.367 -0.361 5.088) 6.715 4.708 ( -6.524 -2.127 2.393) 7.267 4.782 ( -8.456 -3.201 2.240) 9.315 5.005 ( -0.866 2.592 2.569) 3.751 5.138 ( -0.111 -3.358 1.175) 3.560 5.210 ( -1.749 1.116 5.098) 5.504 5.253 ( -0.162 -2.806 0.366) 2.834 5.458 ( 2.346 2.856 0.854) 3.793 5.540 ( 4.413 -0.359 -11.008) 11.865 5.588 ( 2.735 -0.026 2.238) 3.534 5.809 ( 3.485 -0.584 0.379) 3.554 5.854 ( 7.557 0.061 -12.597) 14.690 5.988 ( 3.168 0.954 0.116) 3.310 6.026 ( -0.114 0.182 8.108) 8.110 6.064 ( -0.905 0.126 -0.286) 0.958 6.109 ( 0.201 1.070 -1.320) 1.710 6.312 ( -0.016 0.363 0.320) 0.484 6.347 ( 1.095 -1.734 1.151) 2.352 6.379 ( -0.242 0.503 0.951) 1.103 6.402 ( 0.822 -0.634 0.992) 1.436 6.428 ( -0.245 -0.420 1.424) 1.505 6.446 ( -0.414 0.812 1.881) 2.091 6.467 ( -0.691 -1.007 1.017) 1.589 6.507 ( 0.681 1.958 0.091) 2.075 6.539 ( -2.407 0.090 1.714) 2.956 6.564 ( -1.545 0.419 -2.707) 3.145 6.590 ( -2.371 0.699 -0.251) 2.485 6.626 ( -2.112 -1.615 -1.957) 3.302 6.663 ( -2.129 1.149 0.961) 2.603 6.702 ( -2.138 -1.755 -1.120) 2.984 6.746 ( -2.993 -0.615 -3.163) 4.398 6.781 ( -0.639 -0.288 -4.320) 4.377 6.805 ( 0.451 -0.112 -7.165) 7.180 6.813 ( -2.200 -1.273 -6.688) 7.155 6.867 ( -2.084 1.511 -2.809) 3.810 6.900 ( 2.478 -1.183 -3.697) 4.605 6.938 ( -0.545 -0.465 -3.560) 3.632 6.974 ( 1.392 -1.764 -6.819) 7.180 7.053 ( -1.237 2.486 -2.006) 3.426 7.058 ( 2.060 0.922 -6.625) 6.999 7.122 ( -1.582 2.651 -0.890) 3.213 7.158 ( -1.549 0.759 0.231) 1.740 7.167 ( -1.502 -0.821 -2.176) 2.769 7.204 ( -2.147 -1.852 -2.850) 4.020 7.216 ( -0.166 1.190 -1.947) 2.288 7.305 ( -2.907 -2.406 -1.764) 4.165 7.347 ( -5.050 0.716 -1.710) 5.379 7.438 ( -3.666 3.852 -0.466) 5.338 7.528 ( 0.019 -2.066 -0.679) 2.175 7.612 ( -4.288 0.440 1.741) 4.649 7.623 ( -5.464 3.315 -2.411) 6.830 7.691 ( -5.172 4.174 5.357) 8.536 7.800 ( -8.808 -3.428 4.170) 10.330 7.887 ( 1.322 1.880 0.926) 2.478 8.001 ( 4.795 -0.817 3.852) 6.204 8.045 ( -2.608 -5.222 4.258) 7.225 8.110 ( 5.030 -3.956 12.815) 14.324 8.185 ( -2.017 1.266 3.911) 4.579 8.309 ( 3.680 -3.804 -0.223) 5.297 8.551 ( 8.496 -3.579 -6.648) 11.366 8.630 ( 16.561 -1.522 -7.973) 18.443 8.686 ( 20.900 -1.598 -4.801) 21.504 8.778 ( 15.700 3.474 -5.399) 16.963 8.947 ( 0.670 7.604 -5.979) 9.696 9.278 ( 0.319 12.666 7.010) 14.480 9.364 ( -2.081 8.675 5.188) 10.320 9.575 ( -4.974 -10.564 10.780) 15.892 9.623 ( -5.005 -7.800 3.897) 10.053 9.792 ( -16.323 0.556 12.381) 20.495 9.939 ( -18.877 -1.774 6.284) 19.975 ======================= Grid point 113 (67/68) ======================= q-point: ( 0.38 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( -1.006 -0.044 -8.319) 8.380 2.016 ( 2.602 -1.352 -7.012) 7.600 2.058 ( 2.766 0.747 -0.900) 3.003 2.090 ( 2.870 -2.218 -4.734) 5.964 2.200 ( -2.690 0.871 0.615) 2.894 2.315 ( -2.502 1.175 -0.655) 2.841 2.354 ( -5.108 -0.050 -2.401) 5.644 2.414 ( -4.710 0.278 -3.162) 5.680 2.541 ( 7.376 11.303 -12.510) 18.403 2.699 ( -3.899 10.585 9.653) 14.847 2.896 ( 9.087 -9.353 -17.427) 21.766 2.986 ( -5.808 -8.226 15.248) 18.274 3.180 ( 6.868 3.271 -13.737) 15.703 3.219 ( -1.058 0.057 3.416) 3.577 3.252 ( 0.798 -1.038 1.535) 2.018 3.281 ( -2.432 0.682 8.289) 8.665 3.736 ( 0.386 4.165 2.091) 4.677 3.835 ( 0.121 0.839 -1.278) 1.534 3.971 ( -5.628 -7.702 11.235) 14.738 3.993 ( 4.486 -9.703 -15.553) 18.872 4.279 ( -2.300 2.089 1.018) 3.270 4.323 ( -3.726 2.991 0.883) 4.859 4.478 ( -2.742 7.654 -0.783) 8.168 4.621 ( -2.840 -3.141 -1.443) 4.474 4.650 ( -2.817 -0.732 2.969) 4.157 4.706 ( -2.660 -1.663 5.465) 6.301 5.008 ( -0.799 1.101 2.240) 2.621 5.152 ( 0.358 -0.017 1.459) 1.503 5.220 ( -0.537 0.626 3.054) 3.163 5.259 ( 0.230 -1.457 0.786) 1.672 5.467 ( -0.746 -1.680 -5.572) 5.867 5.526 ( 1.716 0.699 1.289) 2.257 5.716 ( 7.847 -0.140 -2.450) 8.222 5.819 ( -0.432 -0.857 -0.724) 1.202 5.908 ( 3.999 0.095 -6.758) 7.853 5.986 ( -4.139 -0.684 -0.380) 4.212 6.043 ( 1.686 2.289 0.064) 2.844 6.081 ( 0.043 -0.774 2.622) 2.735 6.113 ( 0.713 1.307 0.450) 1.556 6.336 ( 2.209 -0.352 0.130) 2.241 6.370 ( 0.656 -1.180 2.594) 2.925 6.388 ( 0.120 0.801 0.155) 0.825 6.416 ( -0.691 -1.504 1.373) 2.150 6.441 ( -0.670 0.549 -1.385) 1.634 6.455 ( 0.235 0.576 0.296) 0.689 6.464 ( 0.318 -0.605 0.152) 0.700 6.480 ( -2.011 -0.898 -0.198) 2.211 6.496 ( -0.829 1.177 -1.697) 2.225 6.534 ( -1.086 0.230 -0.322) 1.156 6.547 ( -2.636 1.442 2.693) 4.035 6.584 ( -3.161 2.731 -3.556) 5.486 6.607 ( -0.321 -0.306 0.548) 0.705 6.644 ( -1.703 -1.675 -2.343) 3.346 6.683 ( -1.459 -1.688 -1.161) 2.515 6.711 ( -1.971 1.435 -5.665) 6.167 6.734 ( -2.023 -2.163 -1.684) 3.407 6.783 ( 0.005 0.143 -4.219) 4.222 6.815 ( -1.352 1.825 -1.890) 2.955 6.877 ( -2.742 -1.546 -2.634) 4.105 6.906 ( -1.369 1.507 -4.373) 4.824 6.935 ( -0.209 -0.669 -1.062) 1.272 6.990 ( 0.256 -0.828 -2.903) 3.030 7.002 ( -3.688 2.892 -2.726) 5.422 7.047 ( -4.262 -2.780 -0.849) 5.159 7.093 ( -1.424 2.483 -1.856) 3.412 7.138 ( -3.279 -3.833 -1.667) 5.313 7.162 ( -0.277 -0.769 -3.222) 3.324 7.184 ( -1.428 -2.529 -1.506) 3.271 7.264 ( -0.995 -0.925 -1.067) 1.728 7.314 ( 0.463 1.988 1.050) 2.295 7.407 ( -0.141 4.640 2.546) 5.294 7.524 ( -0.706 -0.731 -0.424) 1.101 7.547 ( -0.862 -2.643 1.304) 3.071 7.611 ( 1.185 -0.635 0.130) 1.351 7.623 ( -4.428 3.163 0.781) 5.497 7.682 ( -3.614 -3.039 1.673) 5.009 7.853 ( -3.664 -1.709 -0.819) 4.125 8.064 ( 3.742 3.403 -1.712) 5.340 8.158 ( 5.811 7.128 9.995) 13.582 8.174 ( -1.892 5.590 4.011) 7.135 8.336 ( 6.571 -8.671 10.189) 14.906 8.397 ( 3.964 -8.981 7.627) 12.432 8.608 ( -6.739 5.419 -1.572) 8.789 8.683 ( 2.461 5.288 -10.681) 12.169 8.810 ( 7.586 0.257 -15.094) 16.895 9.079 ( 12.301 3.669 -5.301) 13.888 9.127 ( 15.467 -4.831 -9.448) 18.757 9.222 ( 3.459 -6.088 -9.326) 11.662 9.435 ( -1.989 9.581 11.402) 15.025 9.501 ( -17.869 3.294 10.120) 20.798 9.518 ( 1.629 0.641 2.977) 3.453 9.624 ( -11.270 -5.914 14.629) 19.391 9.738 ( -6.895 -3.955 10.776) 13.391 ======================= Grid point 114 (68/68) ======================= q-point: ( 0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.43e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.743 ( -0.000 -0.289 -0.000) 0.289 2.018 ( -0.000 -1.255 -0.000) 1.255 2.088 ( -0.000 -0.634 0.000) 0.634 2.094 ( -0.000 0.745 -0.000) 0.745 2.174 ( -0.000 0.191 -0.000) 0.191 2.283 ( -0.000 0.838 0.000) 0.838 2.303 ( -0.000 0.540 0.000) 0.540 2.359 ( -0.000 -0.172 0.000) 0.172 2.577 ( -0.000 10.617 -0.000) 10.617 2.687 ( -0.000 11.380 0.000) 11.380 2.941 ( 0.000 -9.708 -0.000) 9.708 2.966 ( -0.000 -7.689 0.000) 7.689 3.207 ( 0.000 3.184 -0.000) 3.184 3.215 ( -0.000 0.343 0.000) 0.343 3.266 ( -0.000 -1.307 -0.000) 1.307 3.284 ( -0.000 0.729 0.000) 0.729 3.753 ( 0.000 3.262 -0.000) 3.262 3.836 ( -0.000 -0.650 0.000) 0.650 3.954 ( -0.000 -5.554 0.000) 5.554 3.984 ( 0.000 -9.858 -0.000) 9.858 4.261 ( -0.000 2.927 0.000) 2.927 4.293 ( -0.000 2.480 0.000) 2.480 4.446 ( -0.000 6.909 0.000) 6.909 4.584 ( -0.000 -2.786 0.000) 2.786 4.638 ( -0.000 0.024 0.000) 0.024 4.704 ( -0.000 -2.289 0.000) 2.289 5.005 ( -0.000 0.376 0.000) 0.376 5.162 ( -0.000 2.111 0.000) 2.111 5.226 ( -0.000 -0.276 0.000) 0.276 5.266 ( -0.000 -0.210 -0.000) 0.210 5.438 ( -0.000 -3.150 0.000) 3.150 5.551 ( -0.000 0.208 0.000) 0.208 5.813 ( 0.000 -0.717 -0.000) 0.717 5.817 ( 0.000 -0.006 0.000) 0.006 5.899 ( -0.000 0.077 0.000) 0.077 5.930 ( -0.000 -1.645 -0.000) 1.645 6.052 ( -0.000 2.725 -0.000) 2.725 6.103 ( -0.000 -0.560 0.000) 0.560 6.124 ( -0.000 0.695 0.000) 0.695 6.369 ( -0.000 -0.803 -0.000) 0.803 6.387 ( -0.000 0.880 0.000) 0.880 6.399 ( 0.000 1.428 -0.000) 1.428 6.403 ( -0.000 -0.294 -0.000) 0.294 6.431 ( -0.000 -0.792 -0.000) 0.792 6.432 ( -0.000 -0.583 -0.000) 0.583 6.460 ( 0.000 -1.398 0.000) 1.398 6.479 ( 0.000 0.239 0.000) 0.239 6.485 ( -0.000 0.580 0.000) 0.580 6.498 ( -0.000 -0.479 0.000) 0.479 6.526 ( -0.000 -0.089 0.000) 0.089 6.547 ( -0.000 0.633 0.000) 0.633 6.596 ( -0.000 6.682 -0.000) 6.682 6.638 ( -0.000 0.434 0.000) 0.434 6.645 ( 0.000 0.228 0.000) 0.228 6.679 ( -0.000 -1.136 -0.000) 1.136 6.700 ( -0.000 -1.364 0.000) 1.364 6.765 ( -0.000 1.276 0.000) 1.276 6.807 ( -0.000 -0.885 0.000) 0.885 6.816 ( -0.000 -5.352 0.000) 5.352 6.886 ( -0.000 4.303 0.000) 4.303 6.913 ( -0.000 2.964 -0.000) 2.964 6.965 ( 0.000 -1.015 -0.000) 1.015 6.991 ( -0.000 -2.016 0.000) 2.016 6.996 ( -0.000 -4.102 0.000) 4.102 7.077 ( -0.000 3.478 0.000) 3.478 7.081 ( 0.000 -6.430 -0.000) 6.430 7.149 ( 0.000 -2.189 -0.000) 2.189 7.152 ( -0.000 -2.810 0.000) 2.810 7.245 ( -0.000 -1.223 0.000) 1.223 7.331 ( -0.000 7.217 0.000) 7.217 7.466 ( -0.000 -0.328 -0.000) 0.328 7.469 ( 0.000 1.178 0.000) 1.178 7.556 ( -0.000 -3.970 0.000) 3.970 7.565 ( -0.000 0.849 0.000) 0.849 7.626 ( -0.000 -0.936 -0.000) 0.936 7.674 ( -0.000 0.191 -0.000) 0.191 7.800 ( -0.000 -1.565 0.000) 1.565 8.107 ( 0.000 8.553 -0.000) 8.553 8.160 ( -0.000 3.747 0.000) 3.747 8.333 ( 0.000 11.463 0.000) 11.463 8.403 ( -0.000 -11.254 -0.000) 11.254 8.415 ( -0.000 10.865 -0.000) 10.865 8.600 ( 0.000 -7.388 0.000) 7.388 8.682 ( -0.000 -7.754 0.000) 7.754 8.727 ( -0.000 -3.903 -0.000) 3.903 9.154 ( -0.000 2.373 0.000) 2.373 9.240 ( -0.000 6.692 0.000) 6.692 9.335 ( -0.000 -1.340 0.000) 1.340 9.354 ( -0.000 0.907 0.000) 0.907 9.400 ( 0.000 -1.179 -0.000) 1.179 9.518 ( -0.000 1.164 0.000) 1.164 9.641 ( -0.000 -3.813 0.000) 3.813 9.675 ( 0.000 -0.877 -0.000) 0.877 =================== 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 3/17856 10.0 540.603 413.234 594.699 0.000 -142.743 0.000 3/17856 20.0 195.738 239.795 317.079 0.000 -65.977 0.000 3/17856 30.0 78.572 100.764 138.561 0.000 -26.851 0.000 3/17856 40.0 33.255 44.841 63.579 0.000 -13.045 0.000 3/17856 50.0 16.894 24.878 35.044 0.000 -7.703 0.000 3/17856 60.0 10.160 16.221 22.462 0.000 -5.193 0.000 3/17856 70.0 6.921 11.729 15.992 0.000 -3.824 0.000 3/17856 80.0 5.149 9.084 12.243 0.000 -2.993 0.000 3/17856 90.0 4.076 7.380 9.866 0.000 -2.447 0.000 3/17856 100.0 3.373 6.207 8.252 0.000 -2.066 0.000 3/17856 110.0 2.884 5.357 7.095 0.000 -1.787 0.000 3/17856 120.0 2.527 4.716 6.229 0.000 -1.575 0.000 3/17856 130.0 2.254 4.216 5.559 0.000 -1.409 0.000 3/17856 140.0 2.040 3.816 5.025 0.000 -1.276 0.000 3/17856 150.0 1.866 3.488 4.589 0.000 -1.166 0.000 3/17856 160.0 1.722 3.215 4.227 0.000 -1.075 0.000 3/17856 170.0 1.601 2.983 3.921 0.000 -0.997 0.000 3/17856 180.0 1.498 2.784 3.659 0.000 -0.931 0.000 3/17856 190.0 1.408 2.612 3.431 0.000 -0.873 0.000 3/17856 200.0 1.329 2.460 3.232 0.000 -0.822 0.000 3/17856 210.0 1.259 2.326 3.056 0.000 -0.777 0.000 3/17856 220.0 1.197 2.206 2.898 0.000 -0.737 0.000 3/17856 230.0 1.141 2.099 2.757 0.000 -0.701 0.000 3/17856 240.0 1.090 2.002 2.630 0.000 -0.668 0.000 3/17856 250.0 1.044 1.914 2.514 0.000 -0.639 0.000 3/17856 260.0 1.001 1.834 2.409 0.000 -0.612 0.000 3/17856 270.0 0.963 1.760 2.312 0.000 -0.587 0.000 3/17856 280.0 0.927 1.692 2.223 0.000 -0.564 0.000 3/17856 290.0 0.894 1.629 2.141 0.000 -0.543 0.000 3/17856 300.0 0.863 1.571 2.065 0.000 -0.524 0.000 3/17856 310.0 0.834 1.518 1.994 0.000 -0.506 0.000 3/17856 320.0 0.807 1.467 1.929 0.000 -0.489 0.000 3/17856 330.0 0.782 1.420 1.867 0.000 -0.473 0.000 3/17856 340.0 0.759 1.377 1.809 0.000 -0.459 0.000 3/17856 350.0 0.737 1.335 1.755 0.000 -0.445 0.000 3/17856 360.0 0.716 1.297 1.704 0.000 -0.432 0.000 3/17856 370.0 0.696 1.260 1.656 0.000 -0.420 0.000 3/17856 380.0 0.678 1.225 1.611 0.000 -0.408 0.000 3/17856 390.0 0.660 1.193 1.568 0.000 -0.397 0.000 3/17856 400.0 0.643 1.162 1.528 0.000 -0.387 0.000 3/17856 410.0 0.627 1.133 1.489 0.000 -0.377 0.000 3/17856 420.0 0.612 1.105 1.453 0.000 -0.368 0.000 3/17856 430.0 0.598 1.078 1.418 0.000 -0.359 0.000 3/17856 440.0 0.584 1.053 1.385 0.000 -0.351 0.000 3/17856 450.0 0.571 1.029 1.353 0.000 -0.343 0.000 3/17856 460.0 0.559 1.006 1.323 0.000 -0.335 0.000 3/17856 470.0 0.547 0.984 1.294 0.000 -0.328 0.000 3/17856 480.0 0.535 0.963 1.267 0.000 -0.321 0.000 3/17856 490.0 0.524 0.943 1.240 0.000 -0.314 0.000 3/17856 500.0 0.514 0.924 1.215 0.000 -0.307 0.000 3/17856 510.0 0.504 0.905 1.191 0.000 -0.301 0.000 3/17856 520.0 0.494 0.887 1.167 0.000 -0.295 0.000 3/17856 530.0 0.484 0.870 1.145 0.000 -0.290 0.000 3/17856 540.0 0.475 0.854 1.123 0.000 -0.284 0.000 3/17856 550.0 0.467 0.838 1.103 0.000 -0.279 0.000 3/17856 560.0 0.458 0.823 1.083 0.000 -0.274 0.000 3/17856 570.0 0.450 0.808 1.063 0.000 -0.269 0.000 3/17856 580.0 0.443 0.794 1.045 0.000 -0.264 0.000 3/17856 590.0 0.435 0.780 1.027 0.000 -0.260 0.000 3/17856 600.0 0.428 0.767 1.009 0.000 -0.255 0.000 3/17856 610.0 0.421 0.754 0.993 0.000 -0.251 0.000 3/17856 620.0 0.414 0.742 0.976 0.000 -0.247 0.000 3/17856 630.0 0.407 0.730 0.961 0.000 -0.243 0.000 3/17856 640.0 0.401 0.719 0.945 0.000 -0.239 0.000 3/17856 650.0 0.395 0.707 0.931 0.000 -0.235 0.000 3/17856 660.0 0.389 0.697 0.917 0.000 -0.232 0.000 3/17856 670.0 0.383 0.686 0.903 0.000 -0.228 0.000 3/17856 680.0 0.377 0.676 0.889 0.000 -0.225 0.000 3/17856 690.0 0.372 0.666 0.876 0.000 -0.221 0.000 3/17856 700.0 0.367 0.656 0.864 0.000 -0.218 0.000 3/17856 710.0 0.361 0.647 0.851 0.000 -0.215 0.000 3/17856 720.0 0.356 0.638 0.839 0.000 -0.212 0.000 3/17856 730.0 0.352 0.629 0.828 0.000 -0.209 0.000 3/17856 740.0 0.347 0.621 0.817 0.000 -0.206 0.000 3/17856 750.0 0.342 0.612 0.806 0.000 -0.204 0.000 3/17856 760.0 0.338 0.604 0.795 0.000 -0.201 0.000 3/17856 770.0 0.333 0.596 0.784 0.000 -0.198 0.000 3/17856 780.0 0.329 0.588 0.774 0.000 -0.196 0.000 3/17856 790.0 0.325 0.581 0.764 0.000 -0.193 0.000 3/17856 800.0 0.321 0.574 0.755 0.000 -0.191 0.000 3/17856 810.0 0.317 0.566 0.745 0.000 -0.188 0.000 3/17856 820.0 0.313 0.560 0.736 0.000 -0.186 0.000 3/17856 830.0 0.309 0.553 0.727 0.000 -0.184 0.000 3/17856 840.0 0.305 0.546 0.719 0.000 -0.182 0.000 3/17856 850.0 0.302 0.540 0.710 0.000 -0.179 0.000 3/17856 860.0 0.298 0.533 0.702 0.000 -0.177 0.000 3/17856 870.0 0.295 0.527 0.694 0.000 -0.175 0.000 3/17856 880.0 0.292 0.521 0.686 0.000 -0.173 0.000 3/17856 890.0 0.288 0.515 0.678 0.000 -0.171 0.000 3/17856 900.0 0.285 0.509 0.670 0.000 -0.169 0.000 3/17856 910.0 0.282 0.504 0.663 0.000 -0.167 0.000 3/17856 920.0 0.279 0.498 0.656 0.000 -0.166 0.000 3/17856 930.0 0.276 0.493 0.649 0.000 -0.164 0.000 3/17856 940.0 0.273 0.488 0.642 0.000 -0.162 0.000 3/17856 950.0 0.270 0.482 0.635 0.000 -0.160 0.000 3/17856 960.0 0.267 0.477 0.628 0.000 -0.159 0.000 3/17856 970.0 0.265 0.472 0.622 0.000 -0.157 0.000 3/17856 980.0 0.262 0.468 0.616 0.000 -0.155 0.000 3/17856 990.0 0.259 0.463 0.609 0.000 -0.154 0.000 3/17856 1000.0 0.257 0.458 0.603 0.000 -0.152 0.000 3/17856 Thermal conductivity related properties were written into "kappa-m838.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:41:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|