----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:02:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.442534329999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.874160659999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.091732919999995 Atomic positions (fractional): *1 Ag 0.25635770923479 0.75000000000000 0.19183511581646 107.868 2 Ag 0.74364229076521 0.25000000000000 0.80816488418354 107.868 3 Ag 0.75635770923479 0.75000000000000 0.30816488418354 107.868 4 Ag 0.24364229076521 0.25000000000000 0.69183511581646 107.868 *5 I 0.13316139555922 0.75000000000000 0.04849642648421 126.904 6 I 0.86683860444077 0.25000000000000 0.95150357351579 126.904 7 I 0.63316139555923 0.75000000000000 0.45150357351579 126.904 8 I 0.36683860444077 0.25000000000000 0.54849642648421 126.904 *9 I 0.44185941408683 0.75000000000000 0.13648943654676 126.904 10 I 0.55814058591317 0.25000000000000 0.86351056345324 126.904 11 I 0.94185941408683 0.75000000000000 0.36351056345324 126.904 12 I 0.05814058591317 0.25000000000000 0.63648943654676 126.904 *13 I 0.27498081000211 0.75000000000000 0.78588826863676 126.904 14 I 0.72501918999788 0.25000000000000 0.21411173136324 126.904 15 I 0.77498081000212 0.75000000000000 0.71411173136324 126.904 16 I 0.22501918999789 0.25000000000000 0.28588826863676 126.904 *17 Cs 0.17744749631460 0.75000000000000 0.48119802459921 132.905 18 Cs 0.82255250368540 0.25000000000000 0.51880197540079 132.905 19 Cs 0.67744749631460 0.75000000000000 0.01880197540079 132.905 20 Cs 0.32255250368540 0.25000000000000 0.98119802459921 132.905 *21 Cs 0.51296954497055 0.75000000000000 0.67701822839988 132.905 22 Cs 0.48703045502945 0.25000000000000 0.32298177160012 132.905 23 Cs 0.01296954497055 0.75000000000000 0.82298177160012 132.905 24 Cs 0.98703045502945 0.25000000000000 0.17701822839988 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.442534329999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.874160659999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.091732919999995 Atomic positions (fractional): *1 Ag 0.25635770923479 0.75000000000000 0.19183511581646 107.868 > 1 2 Ag 0.74364229076521 0.25000000000000 0.80816488418354 107.868 > 2 3 Ag 0.75635770923479 0.75000000000000 0.30816488418354 107.868 > 3 4 Ag 0.24364229076521 0.25000000000000 0.69183511581646 107.868 > 4 *5 I 0.13316139555922 0.75000000000000 0.04849642648421 126.904 > 5 6 I 0.86683860444077 0.25000000000000 0.95150357351579 126.904 > 6 7 I 0.63316139555923 0.75000000000000 0.45150357351579 126.904 > 7 8 I 0.36683860444077 0.25000000000000 0.54849642648421 126.904 > 8 *9 I 0.44185941408683 0.75000000000000 0.13648943654676 126.904 > 9 10 I 0.55814058591317 0.25000000000000 0.86351056345324 126.904 > 10 11 I 0.94185941408683 0.75000000000000 0.36351056345324 126.904 > 11 12 I 0.05814058591317 0.25000000000000 0.63648943654676 126.904 > 12 *13 I 0.27498081000211 0.75000000000000 0.78588826863676 126.904 > 13 14 I 0.72501918999788 0.25000000000000 0.21411173136324 126.904 > 14 15 I 0.77498081000212 0.75000000000000 0.71411173136324 126.904 > 15 16 I 0.22501918999789 0.25000000000000 0.28588826863676 126.904 > 16 *17 Cs 0.17744749631460 0.75000000000000 0.48119802459921 132.905 > 17 18 Cs 0.82255250368540 0.25000000000000 0.51880197540079 132.905 > 18 19 Cs 0.67744749631460 0.75000000000000 0.01880197540079 132.905 > 19 20 Cs 0.32255250368540 0.25000000000000 0.98119802459921 132.905 > 20 *21 Cs 0.51296954497055 0.75000000000000 0.67701822839988 132.905 > 21 22 Cs 0.48703045502945 0.25000000000000 0.32298177160012 132.905 > 22 23 Cs 0.01296954497055 0.75000000000000 0.82298177160012 132.905 > 23 24 Cs 0.98703045502945 0.25000000000000 0.17701822839988 132.905 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 28.885068659999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.622481979999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.091732919999995 Atomic positions (fractional): *1 Ag 0.12817885461740 0.25000000000000 0.19183511581646 107.868 > 1 2 Ag 0.62817885461740 0.25000000000000 0.19183511581646 107.868 > 1 3 Ag 0.12817885461740 0.58333333333333 0.19183511581646 107.868 > 1 4 Ag 0.62817885461740 0.58333333333333 0.19183511581646 107.868 > 1 5 Ag 0.12817885461740 0.91666666666667 0.19183511581646 107.868 > 1 6 Ag 0.62817885461740 0.91666666666667 0.19183511581646 107.868 > 1 7 Ag 0.37182114538260 0.08333333333333 0.80816488418354 107.868 > 2 8 Ag 0.87182114538260 0.08333333333333 0.80816488418354 107.868 > 2 9 Ag 0.37182114538260 0.41666666666667 0.80816488418354 107.868 > 2 10 Ag 0.87182114538260 0.41666666666667 0.80816488418354 107.868 > 2 11 Ag 0.37182114538260 0.75000000000000 0.80816488418354 107.868 > 2 12 Ag 0.87182114538260 0.75000000000000 0.80816488418354 107.868 > 2 13 Ag 0.37817885461740 0.25000000000000 0.30816488418354 107.868 > 3 14 Ag 0.87817885461740 0.25000000000000 0.30816488418354 107.868 > 3 15 Ag 0.37817885461740 0.58333333333333 0.30816488418354 107.868 > 3 16 Ag 0.87817885461740 0.58333333333333 0.30816488418354 107.868 > 3 17 Ag 0.37817885461740 0.91666666666667 0.30816488418354 107.868 > 3 18 Ag 0.87817885461740 0.91666666666667 0.30816488418354 107.868 > 3 19 Ag 0.12182114538260 0.08333333333333 0.69183511581646 107.868 > 4 20 Ag 0.62182114538260 0.08333333333333 0.69183511581646 107.868 > 4 21 Ag 0.12182114538260 0.41666666666667 0.69183511581646 107.868 > 4 22 Ag 0.62182114538260 0.41666666666667 0.69183511581646 107.868 > 4 23 Ag 0.12182114538260 0.75000000000000 0.69183511581646 107.868 > 4 24 Ag 0.62182114538260 0.75000000000000 0.69183511581646 107.868 > 4 *25 I 0.06658069777961 0.25000000000000 0.04849642648421 126.904 > 5 26 I 0.56658069777961 0.25000000000000 0.04849642648421 126.904 > 5 27 I 0.06658069777961 0.58333333333333 0.04849642648421 126.904 > 5 28 I 0.56658069777961 0.58333333333333 0.04849642648421 126.904 > 5 29 I 0.06658069777961 0.91666666666667 0.04849642648421 126.904 > 5 30 I 0.56658069777961 0.91666666666667 0.04849642648421 126.904 > 5 31 I 0.43341930222039 0.08333333333333 0.95150357351579 126.904 > 6 32 I 0.93341930222039 0.08333333333333 0.95150357351579 126.904 > 6 33 I 0.43341930222039 0.41666666666667 0.95150357351579 126.904 > 6 34 I 0.93341930222039 0.41666666666667 0.95150357351579 126.904 > 6 35 I 0.43341930222039 0.75000000000000 0.95150357351579 126.904 > 6 36 I 0.93341930222039 0.75000000000000 0.95150357351579 126.904 > 6 37 I 0.31658069777961 0.25000000000000 0.45150357351579 126.904 > 7 38 I 0.81658069777961 0.25000000000000 0.45150357351579 126.904 > 7 39 I 0.31658069777961 0.58333333333333 0.45150357351579 126.904 > 7 40 I 0.81658069777961 0.58333333333333 0.45150357351579 126.904 > 7 41 I 0.31658069777961 0.91666666666667 0.45150357351579 126.904 > 7 42 I 0.81658069777961 0.91666666666667 0.45150357351579 126.904 > 7 43 I 0.18341930222039 0.08333333333333 0.54849642648421 126.904 > 8 44 I 0.68341930222039 0.08333333333333 0.54849642648421 126.904 > 8 45 I 0.18341930222039 0.41666666666667 0.54849642648421 126.904 > 8 46 I 0.68341930222039 0.41666666666667 0.54849642648421 126.904 > 8 47 I 0.18341930222039 0.75000000000000 0.54849642648421 126.904 > 8 48 I 0.68341930222039 0.75000000000000 0.54849642648421 126.904 > 8 *49 I 0.22092970704342 0.25000000000000 0.13648943654676 126.904 > 9 50 I 0.72092970704342 0.25000000000000 0.13648943654676 126.904 > 9 51 I 0.22092970704342 0.58333333333333 0.13648943654676 126.904 > 9 52 I 0.72092970704342 0.58333333333333 0.13648943654676 126.904 > 9 53 I 0.22092970704342 0.91666666666667 0.13648943654676 126.904 > 9 54 I 0.72092970704342 0.91666666666667 0.13648943654676 126.904 > 9 55 I 0.27907029295658 0.08333333333333 0.86351056345324 126.904 > 10 56 I 0.77907029295658 0.08333333333333 0.86351056345324 126.904 > 10 57 I 0.27907029295658 0.41666666666667 0.86351056345324 126.904 > 10 58 I 0.77907029295658 0.41666666666667 0.86351056345324 126.904 > 10 59 I 0.27907029295658 0.75000000000000 0.86351056345324 126.904 > 10 60 I 0.77907029295658 0.75000000000000 0.86351056345324 126.904 > 10 61 I 0.47092970704342 0.25000000000000 0.36351056345324 126.904 > 11 62 I 0.97092970704342 0.25000000000000 0.36351056345324 126.904 > 11 63 I 0.47092970704342 0.58333333333333 0.36351056345324 126.904 > 11 64 I 0.97092970704342 0.58333333333333 0.36351056345324 126.904 > 11 65 I 0.47092970704342 0.91666666666667 0.36351056345324 126.904 > 11 66 I 0.97092970704342 0.91666666666667 0.36351056345324 126.904 > 11 67 I 0.02907029295658 0.08333333333333 0.63648943654676 126.904 > 12 68 I 0.52907029295658 0.08333333333333 0.63648943654676 126.904 > 12 69 I 0.02907029295658 0.41666666666667 0.63648943654676 126.904 > 12 70 I 0.52907029295658 0.41666666666667 0.63648943654676 126.904 > 12 71 I 0.02907029295658 0.75000000000000 0.63648943654676 126.904 > 12 72 I 0.52907029295658 0.75000000000000 0.63648943654676 126.904 > 12 *73 I 0.13749040500106 0.25000000000000 0.78588826863676 126.904 > 13 74 I 0.63749040500106 0.25000000000000 0.78588826863676 126.904 > 13 75 I 0.13749040500106 0.58333333333333 0.78588826863676 126.904 > 13 76 I 0.63749040500106 0.58333333333333 0.78588826863676 126.904 > 13 77 I 0.13749040500106 0.91666666666667 0.78588826863676 126.904 > 13 78 I 0.63749040500106 0.91666666666667 0.78588826863676 126.904 > 13 79 I 0.36250959499894 0.08333333333333 0.21411173136324 126.904 > 14 80 I 0.86250959499894 0.08333333333333 0.21411173136324 126.904 > 14 81 I 0.36250959499894 0.41666666666667 0.21411173136324 126.904 > 14 82 I 0.86250959499894 0.41666666666667 0.21411173136324 126.904 > 14 83 I 0.36250959499894 0.75000000000000 0.21411173136324 126.904 > 14 84 I 0.86250959499894 0.75000000000000 0.21411173136324 126.904 > 14 85 I 0.38749040500106 0.25000000000000 0.71411173136324 126.904 > 15 86 I 0.88749040500106 0.25000000000000 0.71411173136324 126.904 > 15 87 I 0.38749040500106 0.58333333333333 0.71411173136324 126.904 > 15 88 I 0.88749040500106 0.58333333333333 0.71411173136324 126.904 > 15 89 I 0.38749040500106 0.91666666666667 0.71411173136324 126.904 > 15 90 I 0.88749040500106 0.91666666666667 0.71411173136324 126.904 > 15 91 I 0.11250959499894 0.08333333333333 0.28588826863676 126.904 > 16 92 I 0.61250959499894 0.08333333333333 0.28588826863676 126.904 > 16 93 I 0.11250959499894 0.41666666666667 0.28588826863676 126.904 > 16 94 I 0.61250959499894 0.41666666666667 0.28588826863676 126.904 > 16 95 I 0.11250959499894 0.75000000000000 0.28588826863676 126.904 > 16 96 I 0.61250959499894 0.75000000000000 0.28588826863676 126.904 > 16 *97 Cs 0.08872374815730 0.25000000000000 0.48119802459921 132.905 > 17 98 Cs 0.58872374815730 0.25000000000000 0.48119802459921 132.905 > 17 99 Cs 0.08872374815730 0.58333333333333 0.48119802459921 132.905 > 17 100 Cs 0.58872374815730 0.58333333333333 0.48119802459921 132.905 > 17 101 Cs 0.08872374815730 0.91666666666667 0.48119802459921 132.905 > 17 102 Cs 0.58872374815730 0.91666666666667 0.48119802459921 132.905 > 17 103 Cs 0.41127625184270 0.08333333333333 0.51880197540079 132.905 > 18 104 Cs 0.91127625184270 0.08333333333333 0.51880197540079 132.905 > 18 105 Cs 0.41127625184270 0.41666666666667 0.51880197540079 132.905 > 18 106 Cs 0.91127625184270 0.41666666666667 0.51880197540079 132.905 > 18 107 Cs 0.41127625184270 0.75000000000000 0.51880197540079 132.905 > 18 108 Cs 0.91127625184270 0.75000000000000 0.51880197540079 132.905 > 18 109 Cs 0.33872374815730 0.25000000000000 0.01880197540079 132.905 > 19 110 Cs 0.83872374815730 0.25000000000000 0.01880197540079 132.905 > 19 111 Cs 0.33872374815730 0.58333333333333 0.01880197540079 132.905 > 19 112 Cs 0.83872374815730 0.58333333333333 0.01880197540079 132.905 > 19 113 Cs 0.33872374815730 0.91666666666667 0.01880197540079 132.905 > 19 114 Cs 0.83872374815730 0.91666666666667 0.01880197540079 132.905 > 19 115 Cs 0.16127625184270 0.08333333333333 0.98119802459921 132.905 > 20 116 Cs 0.66127625184270 0.08333333333333 0.98119802459921 132.905 > 20 117 Cs 0.16127625184270 0.41666666666667 0.98119802459921 132.905 > 20 118 Cs 0.66127625184270 0.41666666666667 0.98119802459921 132.905 > 20 119 Cs 0.16127625184270 0.75000000000000 0.98119802459921 132.905 > 20 120 Cs 0.66127625184270 0.75000000000000 0.98119802459921 132.905 > 20 *121 Cs 0.25648477248528 0.25000000000000 0.67701822839988 132.905 > 21 122 Cs 0.75648477248528 0.25000000000000 0.67701822839988 132.905 > 21 123 Cs 0.25648477248528 0.58333333333333 0.67701822839988 132.905 > 21 124 Cs 0.75648477248528 0.58333333333333 0.67701822839988 132.905 > 21 125 Cs 0.25648477248528 0.91666666666667 0.67701822839988 132.905 > 21 126 Cs 0.75648477248528 0.91666666666667 0.67701822839988 132.905 > 21 127 Cs 0.24351522751472 0.08333333333333 0.32298177160012 132.905 > 22 128 Cs 0.74351522751472 0.08333333333333 0.32298177160012 132.905 > 22 129 Cs 0.24351522751472 0.41666666666667 0.32298177160012 132.905 > 22 130 Cs 0.74351522751472 0.41666666666667 0.32298177160012 132.905 > 22 131 Cs 0.24351522751472 0.75000000000000 0.32298177160012 132.905 > 22 132 Cs 0.74351522751472 0.75000000000000 0.32298177160012 132.905 > 22 133 Cs 0.00648477248528 0.25000000000000 0.82298177160012 132.905 > 23 134 Cs 0.50648477248528 0.25000000000000 0.82298177160012 132.905 > 23 135 Cs 0.00648477248528 0.58333333333333 0.82298177160012 132.905 > 23 136 Cs 0.50648477248528 0.58333333333333 0.82298177160012 132.905 > 23 137 Cs 0.00648477248528 0.91666666666667 0.82298177160012 132.905 > 23 138 Cs 0.50648477248528 0.91666666666667 0.82298177160012 132.905 > 23 139 Cs 0.49351522751472 0.08333333333333 0.17701822839988 132.905 > 24 140 Cs 0.99351522751472 0.08333333333333 0.17701822839988 132.905 > 24 141 Cs 0.49351522751472 0.41666666666667 0.17701822839988 132.905 > 24 142 Cs 0.99351522751472 0.41666666666667 0.17701822839988 132.905 > 24 143 Cs 0.49351522751472 0.75000000000000 0.17701822839988 132.905 > 24 144 Cs 0.99351522751472 0.75000000000000 0.17701822839988 132.905 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7012348 0.0000000 0.0000000 0.0000000 3.8901539 0.0000000 0.0000000 0.0000000 3.6319894 -------------------------- Born effective charges -------------------------- 1 Ag 1.0436153 0.0000000 0.0259789 0.0000000 1.3571884 0.0000000 0.0670074 0.0000000 0.8354534 2 Ag 1.0436153 0.0000000 0.0259789 0.0000000 1.3571884 0.0000000 0.0670074 0.0000000 0.8354534 3 Ag 1.0436153 0.0000000 -0.0259789 0.0000000 1.3571884 0.0000000 -0.0670074 0.0000000 0.8354534 4 Ag 1.0436153 0.0000000 -0.0259789 0.0000000 1.3571884 0.0000000 -0.0670074 0.0000000 0.8354534 5 I -1.2532936 0.0000000 -0.1265293 0.0000000 -0.9927429 0.0000000 -0.1310278 0.0000000 -1.3391606 6 I -1.2532936 0.0000000 -0.1265293 0.0000000 -0.9927429 0.0000000 -0.1310278 0.0000000 -1.3391606 7 I -1.2532936 0.0000000 0.1265293 0.0000000 -0.9927429 0.0000000 0.1310278 0.0000000 -1.3391606 8 I -1.2532936 0.0000000 0.1265293 0.0000000 -0.9927429 0.0000000 0.1310278 0.0000000 -1.3391606 9 I -1.4219107 0.0000000 0.0677124 0.0000000 -1.0023059 0.0000000 -0.0204495 0.0000000 -1.1309100 10 I -1.4219107 0.0000000 0.0677124 0.0000000 -1.0023059 0.0000000 -0.0204495 0.0000000 -1.1309100 11 I -1.4219107 0.0000000 -0.0677124 0.0000000 -1.0023059 0.0000000 0.0204495 0.0000000 -1.1309100 12 I -1.4219107 0.0000000 -0.0677124 0.0000000 -1.0023059 0.0000000 0.0204495 0.0000000 -1.1309100 13 I -0.9886247 0.0000000 -0.0233293 0.0000000 -1.7959205 0.0000000 -0.0052050 0.0000000 -1.1016454 14 I -0.9886247 0.0000000 -0.0233293 0.0000000 -1.7959205 0.0000000 -0.0052050 0.0000000 -1.1016454 15 I -0.9886247 0.0000000 0.0233293 0.0000000 -1.7959205 0.0000000 0.0052050 0.0000000 -1.1016454 16 I -0.9886247 0.0000000 0.0233293 0.0000000 -1.7959205 0.0000000 0.0052050 0.0000000 -1.1016454 17 Cs 1.1894471 0.0000000 0.1049664 0.0000000 1.3238511 0.0000000 0.0531018 0.0000000 1.4513798 18 Cs 1.1894471 0.0000000 0.1049664 0.0000000 1.3238511 0.0000000 0.0531018 0.0000000 1.4513798 19 Cs 1.1894471 0.0000000 -0.1049664 0.0000000 1.3238511 0.0000000 -0.0531018 0.0000000 1.4513798 20 Cs 1.1894471 0.0000000 -0.1049664 0.0000000 1.3238511 0.0000000 -0.0531018 0.0000000 1.4513798 21 Cs 1.4307665 0.0000000 0.1922733 0.0000000 1.1099298 0.0000000 0.1684584 0.0000000 1.2848828 22 Cs 1.4307665 0.0000000 0.1922733 0.0000000 1.1099298 0.0000000 0.1684584 0.0000000 1.2848828 23 Cs 1.4307665 0.0000000 -0.1922733 0.0000000 1.1099298 0.0000000 -0.1684584 0.0000000 1.2848828 24 Cs 1.4307665 0.0000000 -0.1922733 0.0000000 1.1099298 0.0000000 -0.1684584 0.0000000 1.2848828 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2124 Number of blocks in projector: 2124 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 67 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 288 Use standard eigh solver. Tree of FC basis block matrices: - (2124, 2094), data: False |-- (288, 288), data: True |-- (288, 288), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 21), data: (576, 33) @ (33, 21) |-- (76, 67), data: True |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 400 - Time: 1.018 Solver_block: 200 / 400 - Time: 1.558 Solver_block: 300 / 400 - Time: 0.745 Solver_block: 400 / 400 - Time: 0.933 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.700 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2124 Number of blocks in projector: 2124 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 67 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 288 Use standard eigh solver. Tree of FC basis block matrices: - (2124, 2094), data: False |-- (288, 288), data: True |-- (288, 288), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (324, 318), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 21), data: (576, 33) @ (33, 21) |-- (76, 67), data: True |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 10:03:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:03:16]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.442534329999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.874160659999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.091732919999995 Atomic positions (fractional): 1 Ag 0.25635770923479 0.75000000000000 0.19183511581646 107.868 2 Ag 0.74364229076521 0.25000000000000 0.80816488418354 107.868 3 Ag 0.75635770923479 0.75000000000000 0.30816488418354 107.868 4 Ag 0.24364229076521 0.25000000000000 0.69183511581646 107.868 5 I 0.13316139555922 0.75000000000000 0.04849642648421 126.904 6 I 0.86683860444077 0.25000000000000 0.95150357351579 126.904 7 I 0.63316139555923 0.75000000000000 0.45150357351579 126.904 8 I 0.36683860444077 0.25000000000000 0.54849642648421 126.904 9 I 0.44185941408683 0.75000000000000 0.13648943654676 126.904 10 I 0.55814058591317 0.25000000000000 0.86351056345324 126.904 11 I 0.94185941408683 0.75000000000000 0.36351056345324 126.904 12 I 0.05814058591317 0.25000000000000 0.63648943654676 126.904 13 I 0.27498081000211 0.75000000000000 0.78588826863676 126.904 14 I 0.72501918999788 0.25000000000000 0.21411173136324 126.904 15 I 0.77498081000212 0.75000000000000 0.71411173136324 126.904 16 I 0.22501918999789 0.25000000000000 0.28588826863676 126.904 17 Cs 0.17744749631460 0.75000000000000 0.48119802459921 132.905 18 Cs 0.82255250368540 0.25000000000000 0.51880197540079 132.905 19 Cs 0.67744749631460 0.75000000000000 0.01880197540079 132.905 20 Cs 0.32255250368540 0.25000000000000 0.98119802459921 132.905 21 Cs 0.51296954497055 0.75000000000000 0.67701822839988 132.905 22 Cs 0.48703045502945 0.25000000000000 0.32298177160012 132.905 23 Cs 0.01296954497055 0.75000000000000 0.82298177160012 132.905 24 Cs 0.98703045502945 0.25000000000000 0.17701822839988 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 28.885068659999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.622481979999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.091732919999995 Atomic positions (fractional): 1 Ag 0.12817885461740 0.25000000000000 0.19183511581646 107.868 > 1 2 Ag 0.62817885461740 0.25000000000000 0.19183511581646 107.868 > 1 3 Ag 0.12817885461740 0.58333333333333 0.19183511581646 107.868 > 1 4 Ag 0.62817885461740 0.58333333333333 0.19183511581646 107.868 > 1 5 Ag 0.12817885461740 0.91666666666667 0.19183511581646 107.868 > 1 6 Ag 0.62817885461740 0.91666666666667 0.19183511581646 107.868 > 1 7 Ag 0.37182114538260 0.08333333333333 0.80816488418354 107.868 > 7 8 Ag 0.87182114538260 0.08333333333333 0.80816488418354 107.868 > 7 9 Ag 0.37182114538260 0.41666666666667 0.80816488418354 107.868 > 7 10 Ag 0.87182114538260 0.41666666666667 0.80816488418354 107.868 > 7 11 Ag 0.37182114538260 0.75000000000000 0.80816488418354 107.868 > 7 12 Ag 0.87182114538260 0.75000000000000 0.80816488418354 107.868 > 7 13 Ag 0.37817885461740 0.25000000000000 0.30816488418354 107.868 > 13 14 Ag 0.87817885461740 0.25000000000000 0.30816488418354 107.868 > 13 15 Ag 0.37817885461740 0.58333333333333 0.30816488418354 107.868 > 13 16 Ag 0.87817885461740 0.58333333333333 0.30816488418354 107.868 > 13 17 Ag 0.37817885461740 0.91666666666667 0.30816488418354 107.868 > 13 18 Ag 0.87817885461740 0.91666666666667 0.30816488418354 107.868 > 13 19 Ag 0.12182114538260 0.08333333333333 0.69183511581646 107.868 > 19 20 Ag 0.62182114538260 0.08333333333333 0.69183511581646 107.868 > 19 21 Ag 0.12182114538260 0.41666666666667 0.69183511581646 107.868 > 19 22 Ag 0.62182114538260 0.41666666666667 0.69183511581646 107.868 > 19 23 Ag 0.12182114538260 0.75000000000000 0.69183511581646 107.868 > 19 24 Ag 0.62182114538260 0.75000000000000 0.69183511581646 107.868 > 19 25 I 0.06658069777961 0.25000000000000 0.04849642648421 126.904 > 25 26 I 0.56658069777961 0.25000000000000 0.04849642648421 126.904 > 25 27 I 0.06658069777961 0.58333333333333 0.04849642648421 126.904 > 25 28 I 0.56658069777961 0.58333333333333 0.04849642648421 126.904 > 25 29 I 0.06658069777961 0.91666666666667 0.04849642648421 126.904 > 25 30 I 0.56658069777961 0.91666666666667 0.04849642648421 126.904 > 25 31 I 0.43341930222039 0.08333333333333 0.95150357351579 126.904 > 31 32 I 0.93341930222039 0.08333333333333 0.95150357351579 126.904 > 31 33 I 0.43341930222039 0.41666666666667 0.95150357351579 126.904 > 31 34 I 0.93341930222039 0.41666666666667 0.95150357351579 126.904 > 31 35 I 0.43341930222039 0.75000000000000 0.95150357351579 126.904 > 31 36 I 0.93341930222039 0.75000000000000 0.95150357351579 126.904 > 31 37 I 0.31658069777961 0.25000000000000 0.45150357351579 126.904 > 37 38 I 0.81658069777961 0.25000000000000 0.45150357351579 126.904 > 37 39 I 0.31658069777961 0.58333333333333 0.45150357351579 126.904 > 37 40 I 0.81658069777961 0.58333333333333 0.45150357351579 126.904 > 37 41 I 0.31658069777961 0.91666666666667 0.45150357351579 126.904 > 37 42 I 0.81658069777961 0.91666666666667 0.45150357351579 126.904 > 37 43 I 0.18341930222039 0.08333333333333 0.54849642648421 126.904 > 43 44 I 0.68341930222039 0.08333333333333 0.54849642648421 126.904 > 43 45 I 0.18341930222039 0.41666666666667 0.54849642648421 126.904 > 43 46 I 0.68341930222039 0.41666666666667 0.54849642648421 126.904 > 43 47 I 0.18341930222039 0.75000000000000 0.54849642648421 126.904 > 43 48 I 0.68341930222039 0.75000000000000 0.54849642648421 126.904 > 43 49 I 0.22092970704342 0.25000000000000 0.13648943654676 126.904 > 49 50 I 0.72092970704342 0.25000000000000 0.13648943654676 126.904 > 49 51 I 0.22092970704342 0.58333333333333 0.13648943654676 126.904 > 49 52 I 0.72092970704342 0.58333333333333 0.13648943654676 126.904 > 49 53 I 0.22092970704342 0.91666666666667 0.13648943654676 126.904 > 49 54 I 0.72092970704342 0.91666666666667 0.13648943654676 126.904 > 49 55 I 0.27907029295658 0.08333333333333 0.86351056345324 126.904 > 55 56 I 0.77907029295658 0.08333333333333 0.86351056345324 126.904 > 55 57 I 0.27907029295658 0.41666666666667 0.86351056345324 126.904 > 55 58 I 0.77907029295658 0.41666666666667 0.86351056345324 126.904 > 55 59 I 0.27907029295658 0.75000000000000 0.86351056345324 126.904 > 55 60 I 0.77907029295658 0.75000000000000 0.86351056345324 126.904 > 55 61 I 0.47092970704342 0.25000000000000 0.36351056345324 126.904 > 61 62 I 0.97092970704342 0.25000000000000 0.36351056345324 126.904 > 61 63 I 0.47092970704342 0.58333333333333 0.36351056345324 126.904 > 61 64 I 0.97092970704342 0.58333333333333 0.36351056345324 126.904 > 61 65 I 0.47092970704342 0.91666666666667 0.36351056345324 126.904 > 61 66 I 0.97092970704342 0.91666666666667 0.36351056345324 126.904 > 61 67 I 0.02907029295658 0.08333333333333 0.63648943654676 126.904 > 67 68 I 0.52907029295658 0.08333333333333 0.63648943654676 126.904 > 67 69 I 0.02907029295658 0.41666666666667 0.63648943654676 126.904 > 67 70 I 0.52907029295658 0.41666666666667 0.63648943654676 126.904 > 67 71 I 0.02907029295658 0.75000000000000 0.63648943654676 126.904 > 67 72 I 0.52907029295658 0.75000000000000 0.63648943654676 126.904 > 67 73 I 0.13749040500106 0.25000000000000 0.78588826863676 126.904 > 73 74 I 0.63749040500106 0.25000000000000 0.78588826863676 126.904 > 73 75 I 0.13749040500106 0.58333333333333 0.78588826863676 126.904 > 73 76 I 0.63749040500106 0.58333333333333 0.78588826863676 126.904 > 73 77 I 0.13749040500106 0.91666666666667 0.78588826863676 126.904 > 73 78 I 0.63749040500106 0.91666666666667 0.78588826863676 126.904 > 73 79 I 0.36250959499894 0.08333333333333 0.21411173136324 126.904 > 79 80 I 0.86250959499894 0.08333333333333 0.21411173136324 126.904 > 79 81 I 0.36250959499894 0.41666666666667 0.21411173136324 126.904 > 79 82 I 0.86250959499894 0.41666666666667 0.21411173136324 126.904 > 79 83 I 0.36250959499894 0.75000000000000 0.21411173136324 126.904 > 79 84 I 0.86250959499894 0.75000000000000 0.21411173136324 126.904 > 79 85 I 0.38749040500106 0.25000000000000 0.71411173136324 126.904 > 85 86 I 0.88749040500106 0.25000000000000 0.71411173136324 126.904 > 85 87 I 0.38749040500106 0.58333333333333 0.71411173136324 126.904 > 85 88 I 0.88749040500106 0.58333333333333 0.71411173136324 126.904 > 85 89 I 0.38749040500106 0.91666666666667 0.71411173136324 126.904 > 85 90 I 0.88749040500106 0.91666666666667 0.71411173136324 126.904 > 85 91 I 0.11250959499894 0.08333333333333 0.28588826863676 126.904 > 91 92 I 0.61250959499894 0.08333333333333 0.28588826863676 126.904 > 91 93 I 0.11250959499894 0.41666666666667 0.28588826863676 126.904 > 91 94 I 0.61250959499894 0.41666666666667 0.28588826863676 126.904 > 91 95 I 0.11250959499894 0.75000000000000 0.28588826863676 126.904 > 91 96 I 0.61250959499894 0.75000000000000 0.28588826863676 126.904 > 91 97 Cs 0.08872374815730 0.25000000000000 0.48119802459921 132.905 > 97 98 Cs 0.58872374815730 0.25000000000000 0.48119802459921 132.905 > 97 99 Cs 0.08872374815730 0.58333333333333 0.48119802459921 132.905 > 97 100 Cs 0.58872374815730 0.58333333333333 0.48119802459921 132.905 > 97 101 Cs 0.08872374815730 0.91666666666667 0.48119802459921 132.905 > 97 102 Cs 0.58872374815730 0.91666666666667 0.48119802459921 132.905 > 97 103 Cs 0.41127625184270 0.08333333333333 0.51880197540079 132.905 > 103 104 Cs 0.91127625184270 0.08333333333333 0.51880197540079 132.905 > 103 105 Cs 0.41127625184270 0.41666666666667 0.51880197540079 132.905 > 103 106 Cs 0.91127625184270 0.41666666666667 0.51880197540079 132.905 > 103 107 Cs 0.41127625184270 0.75000000000000 0.51880197540079 132.905 > 103 108 Cs 0.91127625184270 0.75000000000000 0.51880197540079 132.905 > 103 109 Cs 0.33872374815730 0.25000000000000 0.01880197540079 132.905 > 109 110 Cs 0.83872374815730 0.25000000000000 0.01880197540079 132.905 > 109 111 Cs 0.33872374815730 0.58333333333333 0.01880197540079 132.905 > 109 112 Cs 0.83872374815730 0.58333333333333 0.01880197540079 132.905 > 109 113 Cs 0.33872374815730 0.91666666666667 0.01880197540079 132.905 > 109 114 Cs 0.83872374815730 0.91666666666667 0.01880197540079 132.905 > 109 115 Cs 0.16127625184270 0.08333333333333 0.98119802459921 132.905 > 115 116 Cs 0.66127625184270 0.08333333333333 0.98119802459921 132.905 > 115 117 Cs 0.16127625184270 0.41666666666667 0.98119802459921 132.905 > 115 118 Cs 0.66127625184270 0.41666666666667 0.98119802459921 132.905 > 115 119 Cs 0.16127625184270 0.75000000000000 0.98119802459921 132.905 > 115 120 Cs 0.66127625184270 0.75000000000000 0.98119802459921 132.905 > 115 121 Cs 0.25648477248528 0.25000000000000 0.67701822839988 132.905 > 121 122 Cs 0.75648477248528 0.25000000000000 0.67701822839988 132.905 > 121 123 Cs 0.25648477248528 0.58333333333333 0.67701822839988 132.905 > 121 124 Cs 0.75648477248528 0.58333333333333 0.67701822839988 132.905 > 121 125 Cs 0.25648477248528 0.91666666666667 0.67701822839988 132.905 > 121 126 Cs 0.75648477248528 0.91666666666667 0.67701822839988 132.905 > 121 127 Cs 0.24351522751472 0.08333333333333 0.32298177160012 132.905 > 127 128 Cs 0.74351522751472 0.08333333333333 0.32298177160012 132.905 > 127 129 Cs 0.24351522751472 0.41666666666667 0.32298177160012 132.905 > 127 130 Cs 0.74351522751472 0.41666666666667 0.32298177160012 132.905 > 127 131 Cs 0.24351522751472 0.75000000000000 0.32298177160012 132.905 > 127 132 Cs 0.74351522751472 0.75000000000000 0.32298177160012 132.905 > 127 133 Cs 0.00648477248528 0.25000000000000 0.82298177160012 132.905 > 133 134 Cs 0.50648477248528 0.25000000000000 0.82298177160012 132.905 > 133 135 Cs 0.00648477248528 0.58333333333333 0.82298177160012 132.905 > 133 136 Cs 0.50648477248528 0.58333333333333 0.82298177160012 132.905 > 133 137 Cs 0.00648477248528 0.91666666666667 0.82298177160012 132.905 > 133 138 Cs 0.50648477248528 0.91666666666667 0.82298177160012 132.905 > 133 139 Cs 0.49351522751472 0.08333333333333 0.17701822839988 132.905 > 139 140 Cs 0.99351522751472 0.08333333333333 0.17701822839988 132.905 > 139 141 Cs 0.49351522751472 0.41666666666667 0.17701822839988 132.905 > 139 142 Cs 0.99351522751472 0.41666666666667 0.17701822839988 132.905 > 139 143 Cs 0.49351522751472 0.75000000000000 0.17701822839988 132.905 > 139 144 Cs 0.99351522751472 0.75000000000000 0.17701822839988 132.905 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7012348 0.0000000 0.0000000 0.0000000 3.8901539 0.0000000 0.0000000 0.0000000 3.6319894 -------------------------- Born effective charges -------------------------- 1 Ag 1.0436153 0.0000000 0.0259789 0.0000000 1.3571884 0.0000000 0.0670074 0.0000000 0.8354534 2 Ag 1.0436153 0.0000000 0.0259789 0.0000000 1.3571884 0.0000000 0.0670074 0.0000000 0.8354534 3 Ag 1.0436153 0.0000000 -0.0259789 0.0000000 1.3571884 0.0000000 -0.0670074 0.0000000 0.8354534 4 Ag 1.0436153 0.0000000 -0.0259789 0.0000000 1.3571884 0.0000000 -0.0670074 0.0000000 0.8354534 5 I -1.2532936 0.0000000 -0.1265293 0.0000000 -0.9927429 0.0000000 -0.1310278 0.0000000 -1.3391606 6 I -1.2532936 0.0000000 -0.1265293 0.0000000 -0.9927429 0.0000000 -0.1310278 0.0000000 -1.3391606 7 I -1.2532936 0.0000000 0.1265293 0.0000000 -0.9927429 0.0000000 0.1310278 0.0000000 -1.3391606 8 I -1.2532936 0.0000000 0.1265293 0.0000000 -0.9927429 0.0000000 0.1310278 0.0000000 -1.3391606 9 I -1.4219107 0.0000000 0.0677124 0.0000000 -1.0023059 0.0000000 -0.0204495 0.0000000 -1.1309100 10 I -1.4219107 0.0000000 0.0677124 0.0000000 -1.0023059 0.0000000 -0.0204495 0.0000000 -1.1309100 11 I -1.4219107 0.0000000 -0.0677124 0.0000000 -1.0023059 0.0000000 0.0204495 0.0000000 -1.1309100 12 I -1.4219107 0.0000000 -0.0677124 0.0000000 -1.0023059 0.0000000 0.0204495 0.0000000 -1.1309100 13 I -0.9886247 0.0000000 -0.0233293 0.0000000 -1.7959205 0.0000000 -0.0052050 0.0000000 -1.1016454 14 I -0.9886247 0.0000000 -0.0233293 0.0000000 -1.7959205 0.0000000 -0.0052050 0.0000000 -1.1016454 15 I -0.9886247 0.0000000 0.0233293 0.0000000 -1.7959205 0.0000000 0.0052050 0.0000000 -1.1016454 16 I -0.9886247 0.0000000 0.0233293 0.0000000 -1.7959205 0.0000000 0.0052050 0.0000000 -1.1016454 17 Cs 1.1894471 0.0000000 0.1049664 0.0000000 1.3238511 0.0000000 0.0531018 0.0000000 1.4513798 18 Cs 1.1894471 0.0000000 0.1049664 0.0000000 1.3238511 0.0000000 0.0531018 0.0000000 1.4513798 19 Cs 1.1894471 0.0000000 -0.1049664 0.0000000 1.3238511 0.0000000 -0.0531018 0.0000000 1.4513798 20 Cs 1.1894471 0.0000000 -0.1049664 0.0000000 1.3238511 0.0000000 -0.0531018 0.0000000 1.4513798 21 Cs 1.4307665 0.0000000 0.1922733 0.0000000 1.1099298 0.0000000 0.1684584 0.0000000 1.2848828 22 Cs 1.4307665 0.0000000 0.1922733 0.0000000 1.1099298 0.0000000 0.1684584 0.0000000 1.2848828 23 Cs 1.4307665 0.0000000 -0.1922733 0.0000000 1.1099298 0.0000000 -0.1684584 0.0000000 1.2848828 24 Cs 1.4307665 0.0000000 -0.1922733 0.0000000 1.1099298 0.0000000 -0.1684584 0.0000000 1.2848828 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 121, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:03:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:03:50]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.442534329999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.874160659999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.091732919999995 Atomic positions (fractional): 1 Ag 0.25635770923479 0.75000000000000 0.19183511581646 107.868 2 Ag 0.74364229076521 0.25000000000000 0.80816488418354 107.868 3 Ag 0.75635770923479 0.75000000000000 0.30816488418354 107.868 4 Ag 0.24364229076521 0.25000000000000 0.69183511581646 107.868 5 I 0.13316139555922 0.75000000000000 0.04849642648421 126.904 6 I 0.86683860444077 0.25000000000000 0.95150357351579 126.904 7 I 0.63316139555923 0.75000000000000 0.45150357351579 126.904 8 I 0.36683860444077 0.25000000000000 0.54849642648421 126.904 9 I 0.44185941408683 0.75000000000000 0.13648943654676 126.904 10 I 0.55814058591317 0.25000000000000 0.86351056345324 126.904 11 I 0.94185941408683 0.75000000000000 0.36351056345324 126.904 12 I 0.05814058591317 0.25000000000000 0.63648943654676 126.904 13 I 0.27498081000211 0.75000000000000 0.78588826863676 126.904 14 I 0.72501918999788 0.25000000000000 0.21411173136324 126.904 15 I 0.77498081000212 0.75000000000000 0.71411173136324 126.904 16 I 0.22501918999789 0.25000000000000 0.28588826863676 126.904 17 Cs 0.17744749631460 0.75000000000000 0.48119802459921 132.905 18 Cs 0.82255250368540 0.25000000000000 0.51880197540079 132.905 19 Cs 0.67744749631460 0.75000000000000 0.01880197540079 132.905 20 Cs 0.32255250368540 0.25000000000000 0.98119802459921 132.905 21 Cs 0.51296954497055 0.75000000000000 0.67701822839988 132.905 22 Cs 0.48703045502945 0.25000000000000 0.32298177160012 132.905 23 Cs 0.01296954497055 0.75000000000000 0.82298177160012 132.905 24 Cs 0.98703045502945 0.25000000000000 0.17701822839988 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 28.885068659999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.622481979999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.091732919999995 Atomic positions (fractional): 1 Ag 0.12817885461740 0.25000000000000 0.19183511581646 107.868 > 1 2 Ag 0.62817885461740 0.25000000000000 0.19183511581646 107.868 > 1 3 Ag 0.12817885461740 0.58333333333333 0.19183511581646 107.868 > 1 4 Ag 0.62817885461740 0.58333333333333 0.19183511581646 107.868 > 1 5 Ag 0.12817885461740 0.91666666666667 0.19183511581646 107.868 > 1 6 Ag 0.62817885461740 0.91666666666667 0.19183511581646 107.868 > 1 7 Ag 0.37182114538260 0.08333333333333 0.80816488418354 107.868 > 7 8 Ag 0.87182114538260 0.08333333333333 0.80816488418354 107.868 > 7 9 Ag 0.37182114538260 0.41666666666667 0.80816488418354 107.868 > 7 10 Ag 0.87182114538260 0.41666666666667 0.80816488418354 107.868 > 7 11 Ag 0.37182114538260 0.75000000000000 0.80816488418354 107.868 > 7 12 Ag 0.87182114538260 0.75000000000000 0.80816488418354 107.868 > 7 13 Ag 0.37817885461740 0.25000000000000 0.30816488418354 107.868 > 13 14 Ag 0.87817885461740 0.25000000000000 0.30816488418354 107.868 > 13 15 Ag 0.37817885461740 0.58333333333333 0.30816488418354 107.868 > 13 16 Ag 0.87817885461740 0.58333333333333 0.30816488418354 107.868 > 13 17 Ag 0.37817885461740 0.91666666666667 0.30816488418354 107.868 > 13 18 Ag 0.87817885461740 0.91666666666667 0.30816488418354 107.868 > 13 19 Ag 0.12182114538260 0.08333333333333 0.69183511581646 107.868 > 19 20 Ag 0.62182114538260 0.08333333333333 0.69183511581646 107.868 > 19 21 Ag 0.12182114538260 0.41666666666667 0.69183511581646 107.868 > 19 22 Ag 0.62182114538260 0.41666666666667 0.69183511581646 107.868 > 19 23 Ag 0.12182114538260 0.75000000000000 0.69183511581646 107.868 > 19 24 Ag 0.62182114538260 0.75000000000000 0.69183511581646 107.868 > 19 25 I 0.06658069777961 0.25000000000000 0.04849642648421 126.904 > 25 26 I 0.56658069777961 0.25000000000000 0.04849642648421 126.904 > 25 27 I 0.06658069777961 0.58333333333333 0.04849642648421 126.904 > 25 28 I 0.56658069777961 0.58333333333333 0.04849642648421 126.904 > 25 29 I 0.06658069777961 0.91666666666667 0.04849642648421 126.904 > 25 30 I 0.56658069777961 0.91666666666667 0.04849642648421 126.904 > 25 31 I 0.43341930222039 0.08333333333333 0.95150357351579 126.904 > 31 32 I 0.93341930222039 0.08333333333333 0.95150357351579 126.904 > 31 33 I 0.43341930222039 0.41666666666667 0.95150357351579 126.904 > 31 34 I 0.93341930222039 0.41666666666667 0.95150357351579 126.904 > 31 35 I 0.43341930222039 0.75000000000000 0.95150357351579 126.904 > 31 36 I 0.93341930222039 0.75000000000000 0.95150357351579 126.904 > 31 37 I 0.31658069777961 0.25000000000000 0.45150357351579 126.904 > 37 38 I 0.81658069777961 0.25000000000000 0.45150357351579 126.904 > 37 39 I 0.31658069777961 0.58333333333333 0.45150357351579 126.904 > 37 40 I 0.81658069777961 0.58333333333333 0.45150357351579 126.904 > 37 41 I 0.31658069777961 0.91666666666667 0.45150357351579 126.904 > 37 42 I 0.81658069777961 0.91666666666667 0.45150357351579 126.904 > 37 43 I 0.18341930222039 0.08333333333333 0.54849642648421 126.904 > 43 44 I 0.68341930222039 0.08333333333333 0.54849642648421 126.904 > 43 45 I 0.18341930222039 0.41666666666667 0.54849642648421 126.904 > 43 46 I 0.68341930222039 0.41666666666667 0.54849642648421 126.904 > 43 47 I 0.18341930222039 0.75000000000000 0.54849642648421 126.904 > 43 48 I 0.68341930222039 0.75000000000000 0.54849642648421 126.904 > 43 49 I 0.22092970704342 0.25000000000000 0.13648943654676 126.904 > 49 50 I 0.72092970704342 0.25000000000000 0.13648943654676 126.904 > 49 51 I 0.22092970704342 0.58333333333333 0.13648943654676 126.904 > 49 52 I 0.72092970704342 0.58333333333333 0.13648943654676 126.904 > 49 53 I 0.22092970704342 0.91666666666667 0.13648943654676 126.904 > 49 54 I 0.72092970704342 0.91666666666667 0.13648943654676 126.904 > 49 55 I 0.27907029295658 0.08333333333333 0.86351056345324 126.904 > 55 56 I 0.77907029295658 0.08333333333333 0.86351056345324 126.904 > 55 57 I 0.27907029295658 0.41666666666667 0.86351056345324 126.904 > 55 58 I 0.77907029295658 0.41666666666667 0.86351056345324 126.904 > 55 59 I 0.27907029295658 0.75000000000000 0.86351056345324 126.904 > 55 60 I 0.77907029295658 0.75000000000000 0.86351056345324 126.904 > 55 61 I 0.47092970704342 0.25000000000000 0.36351056345324 126.904 > 61 62 I 0.97092970704342 0.25000000000000 0.36351056345324 126.904 > 61 63 I 0.47092970704342 0.58333333333333 0.36351056345324 126.904 > 61 64 I 0.97092970704342 0.58333333333333 0.36351056345324 126.904 > 61 65 I 0.47092970704342 0.91666666666667 0.36351056345324 126.904 > 61 66 I 0.97092970704342 0.91666666666667 0.36351056345324 126.904 > 61 67 I 0.02907029295658 0.08333333333333 0.63648943654676 126.904 > 67 68 I 0.52907029295658 0.08333333333333 0.63648943654676 126.904 > 67 69 I 0.02907029295658 0.41666666666667 0.63648943654676 126.904 > 67 70 I 0.52907029295658 0.41666666666667 0.63648943654676 126.904 > 67 71 I 0.02907029295658 0.75000000000000 0.63648943654676 126.904 > 67 72 I 0.52907029295658 0.75000000000000 0.63648943654676 126.904 > 67 73 I 0.13749040500106 0.25000000000000 0.78588826863676 126.904 > 73 74 I 0.63749040500106 0.25000000000000 0.78588826863676 126.904 > 73 75 I 0.13749040500106 0.58333333333333 0.78588826863676 126.904 > 73 76 I 0.63749040500106 0.58333333333333 0.78588826863676 126.904 > 73 77 I 0.13749040500106 0.91666666666667 0.78588826863676 126.904 > 73 78 I 0.63749040500106 0.91666666666667 0.78588826863676 126.904 > 73 79 I 0.36250959499894 0.08333333333333 0.21411173136324 126.904 > 79 80 I 0.86250959499894 0.08333333333333 0.21411173136324 126.904 > 79 81 I 0.36250959499894 0.41666666666667 0.21411173136324 126.904 > 79 82 I 0.86250959499894 0.41666666666667 0.21411173136324 126.904 > 79 83 I 0.36250959499894 0.75000000000000 0.21411173136324 126.904 > 79 84 I 0.86250959499894 0.75000000000000 0.21411173136324 126.904 > 79 85 I 0.38749040500106 0.25000000000000 0.71411173136324 126.904 > 85 86 I 0.88749040500106 0.25000000000000 0.71411173136324 126.904 > 85 87 I 0.38749040500106 0.58333333333333 0.71411173136324 126.904 > 85 88 I 0.88749040500106 0.58333333333333 0.71411173136324 126.904 > 85 89 I 0.38749040500106 0.91666666666667 0.71411173136324 126.904 > 85 90 I 0.88749040500106 0.91666666666667 0.71411173136324 126.904 > 85 91 I 0.11250959499894 0.08333333333333 0.28588826863676 126.904 > 91 92 I 0.61250959499894 0.08333333333333 0.28588826863676 126.904 > 91 93 I 0.11250959499894 0.41666666666667 0.28588826863676 126.904 > 91 94 I 0.61250959499894 0.41666666666667 0.28588826863676 126.904 > 91 95 I 0.11250959499894 0.75000000000000 0.28588826863676 126.904 > 91 96 I 0.61250959499894 0.75000000000000 0.28588826863676 126.904 > 91 97 Cs 0.08872374815730 0.25000000000000 0.48119802459921 132.905 > 97 98 Cs 0.58872374815730 0.25000000000000 0.48119802459921 132.905 > 97 99 Cs 0.08872374815730 0.58333333333333 0.48119802459921 132.905 > 97 100 Cs 0.58872374815730 0.58333333333333 0.48119802459921 132.905 > 97 101 Cs 0.08872374815730 0.91666666666667 0.48119802459921 132.905 > 97 102 Cs 0.58872374815730 0.91666666666667 0.48119802459921 132.905 > 97 103 Cs 0.41127625184270 0.08333333333333 0.51880197540079 132.905 > 103 104 Cs 0.91127625184270 0.08333333333333 0.51880197540079 132.905 > 103 105 Cs 0.41127625184270 0.41666666666667 0.51880197540079 132.905 > 103 106 Cs 0.91127625184270 0.41666666666667 0.51880197540079 132.905 > 103 107 Cs 0.41127625184270 0.75000000000000 0.51880197540079 132.905 > 103 108 Cs 0.91127625184270 0.75000000000000 0.51880197540079 132.905 > 103 109 Cs 0.33872374815730 0.25000000000000 0.01880197540079 132.905 > 109 110 Cs 0.83872374815730 0.25000000000000 0.01880197540079 132.905 > 109 111 Cs 0.33872374815730 0.58333333333333 0.01880197540079 132.905 > 109 112 Cs 0.83872374815730 0.58333333333333 0.01880197540079 132.905 > 109 113 Cs 0.33872374815730 0.91666666666667 0.01880197540079 132.905 > 109 114 Cs 0.83872374815730 0.91666666666667 0.01880197540079 132.905 > 109 115 Cs 0.16127625184270 0.08333333333333 0.98119802459921 132.905 > 115 116 Cs 0.66127625184270 0.08333333333333 0.98119802459921 132.905 > 115 117 Cs 0.16127625184270 0.41666666666667 0.98119802459921 132.905 > 115 118 Cs 0.66127625184270 0.41666666666667 0.98119802459921 132.905 > 115 119 Cs 0.16127625184270 0.75000000000000 0.98119802459921 132.905 > 115 120 Cs 0.66127625184270 0.75000000000000 0.98119802459921 132.905 > 115 121 Cs 0.25648477248528 0.25000000000000 0.67701822839988 132.905 > 121 122 Cs 0.75648477248528 0.25000000000000 0.67701822839988 132.905 > 121 123 Cs 0.25648477248528 0.58333333333333 0.67701822839988 132.905 > 121 124 Cs 0.75648477248528 0.58333333333333 0.67701822839988 132.905 > 121 125 Cs 0.25648477248528 0.91666666666667 0.67701822839988 132.905 > 121 126 Cs 0.75648477248528 0.91666666666667 0.67701822839988 132.905 > 121 127 Cs 0.24351522751472 0.08333333333333 0.32298177160012 132.905 > 127 128 Cs 0.74351522751472 0.08333333333333 0.32298177160012 132.905 > 127 129 Cs 0.24351522751472 0.41666666666667 0.32298177160012 132.905 > 127 130 Cs 0.74351522751472 0.41666666666667 0.32298177160012 132.905 > 127 131 Cs 0.24351522751472 0.75000000000000 0.32298177160012 132.905 > 127 132 Cs 0.74351522751472 0.75000000000000 0.32298177160012 132.905 > 127 133 Cs 0.00648477248528 0.25000000000000 0.82298177160012 132.905 > 133 134 Cs 0.50648477248528 0.25000000000000 0.82298177160012 132.905 > 133 135 Cs 0.00648477248528 0.58333333333333 0.82298177160012 132.905 > 133 136 Cs 0.50648477248528 0.58333333333333 0.82298177160012 132.905 > 133 137 Cs 0.00648477248528 0.91666666666667 0.82298177160012 132.905 > 133 138 Cs 0.50648477248528 0.91666666666667 0.82298177160012 132.905 > 133 139 Cs 0.49351522751472 0.08333333333333 0.17701822839988 132.905 > 139 140 Cs 0.99351522751472 0.08333333333333 0.17701822839988 132.905 > 139 141 Cs 0.49351522751472 0.41666666666667 0.17701822839988 132.905 > 139 142 Cs 0.99351522751472 0.41666666666667 0.17701822839988 132.905 > 139 143 Cs 0.49351522751472 0.75000000000000 0.17701822839988 132.905 > 139 144 Cs 0.99351522751472 0.75000000000000 0.17701822839988 132.905 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7012348 0.0000000 0.0000000 0.0000000 3.8901539 0.0000000 0.0000000 0.0000000 3.6319894 -------------------------- Born effective charges -------------------------- 1 Ag 1.0436153 0.0000000 0.0259789 0.0000000 1.3571884 0.0000000 0.0670074 0.0000000 0.8354534 2 Ag 1.0436153 0.0000000 0.0259789 0.0000000 1.3571884 0.0000000 0.0670074 0.0000000 0.8354534 3 Ag 1.0436153 0.0000000 -0.0259789 0.0000000 1.3571884 0.0000000 -0.0670074 0.0000000 0.8354534 4 Ag 1.0436153 0.0000000 -0.0259789 0.0000000 1.3571884 0.0000000 -0.0670074 0.0000000 0.8354534 5 I -1.2532936 0.0000000 -0.1265293 0.0000000 -0.9927429 0.0000000 -0.1310278 0.0000000 -1.3391606 6 I -1.2532936 0.0000000 -0.1265293 0.0000000 -0.9927429 0.0000000 -0.1310278 0.0000000 -1.3391606 7 I -1.2532936 0.0000000 0.1265293 0.0000000 -0.9927429 0.0000000 0.1310278 0.0000000 -1.3391606 8 I -1.2532936 0.0000000 0.1265293 0.0000000 -0.9927429 0.0000000 0.1310278 0.0000000 -1.3391606 9 I -1.4219107 0.0000000 0.0677124 0.0000000 -1.0023059 0.0000000 -0.0204495 0.0000000 -1.1309100 10 I -1.4219107 0.0000000 0.0677124 0.0000000 -1.0023059 0.0000000 -0.0204495 0.0000000 -1.1309100 11 I -1.4219107 0.0000000 -0.0677124 0.0000000 -1.0023059 0.0000000 0.0204495 0.0000000 -1.1309100 12 I -1.4219107 0.0000000 -0.0677124 0.0000000 -1.0023059 0.0000000 0.0204495 0.0000000 -1.1309100 13 I -0.9886247 0.0000000 -0.0233293 0.0000000 -1.7959205 0.0000000 -0.0052050 0.0000000 -1.1016454 14 I -0.9886247 0.0000000 -0.0233293 0.0000000 -1.7959205 0.0000000 -0.0052050 0.0000000 -1.1016454 15 I -0.9886247 0.0000000 0.0233293 0.0000000 -1.7959205 0.0000000 0.0052050 0.0000000 -1.1016454 16 I -0.9886247 0.0000000 0.0233293 0.0000000 -1.7959205 0.0000000 0.0052050 0.0000000 -1.1016454 17 Cs 1.1894471 0.0000000 0.1049664 0.0000000 1.3238511 0.0000000 0.0531018 0.0000000 1.4513798 18 Cs 1.1894471 0.0000000 0.1049664 0.0000000 1.3238511 0.0000000 0.0531018 0.0000000 1.4513798 19 Cs 1.1894471 0.0000000 -0.1049664 0.0000000 1.3238511 0.0000000 -0.0531018 0.0000000 1.4513798 20 Cs 1.1894471 0.0000000 -0.1049664 0.0000000 1.3238511 0.0000000 -0.0531018 0.0000000 1.4513798 21 Cs 1.4307665 0.0000000 0.1922733 0.0000000 1.1099298 0.0000000 0.1684584 0.0000000 1.2848828 22 Cs 1.4307665 0.0000000 0.1922733 0.0000000 1.1099298 0.0000000 0.1684584 0.0000000 1.2848828 23 Cs 1.4307665 0.0000000 -0.1922733 0.0000000 1.1099298 0.0000000 -0.1684584 0.0000000 1.2848828 24 Cs 1.4307665 0.0000000 -0.1922733 0.0000000 1.1099298 0.0000000 -0.1684584 0.0000000 1.2848828 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 3 10 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.41, Number of G-points: 285, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.484 ( 0.000 0.000 0.000) 0.000 0.540 ( 0.000 0.000 0.000) 0.000 0.580 ( 0.000 0.000 0.000) 0.000 0.714 ( 0.000 0.000 0.000) 0.000 0.740 ( 0.000 0.000 0.000) 0.000 0.763 ( 0.000 0.000 0.000) 0.000 0.768 ( 0.000 0.000 0.000) 0.000 0.782 ( 0.000 0.000 0.000) 0.000 0.783 ( 0.000 0.000 0.000) 0.000 0.795 ( 0.000 0.000 0.000) 0.000 0.810 ( 0.000 0.000 0.000) 0.000 0.890 ( 0.000 0.000 0.000) 0.000 0.952 ( 0.000 0.000 0.000) 0.000 1.013 ( 0.000 0.000 0.000) 0.000 1.015 ( 0.000 0.000 0.000) 0.000 1.037 ( 0.000 0.000 0.000) 0.000 1.108 ( 0.000 0.000 0.000) 0.000 1.109 ( 0.000 0.000 0.000) 0.000 1.129 ( 0.000 0.000 0.000) 0.000 1.148 ( 0.000 0.000 0.000) 0.000 1.167 ( 0.000 0.000 0.000) 0.000 1.307 ( 0.000 0.000 0.000) 0.000 1.328 ( 0.000 0.000 0.000) 0.000 1.402 ( 0.000 0.000 0.000) 0.000 1.402 ( 0.000 0.000 0.000) 0.000 1.409 ( 0.000 0.000 0.000) 0.000 1.445 ( 0.000 0.000 0.000) 0.000 1.460 ( 0.000 0.000 0.000) 0.000 1.472 ( 0.000 0.000 0.000) 0.000 1.515 ( 0.000 0.000 0.000) 0.000 1.645 ( 0.000 0.000 0.000) 0.000 1.648 ( 0.000 0.000 0.000) 0.000 1.676 ( 0.000 0.000 0.000) 0.000 1.708 ( 0.000 0.000 0.000) 0.000 1.761 ( 0.000 0.000 0.000) 0.000 1.788 ( 0.000 0.000 0.000) 0.000 1.805 ( 0.000 0.000 0.000) 0.000 1.823 ( 0.000 0.000 0.000) 0.000 1.823 ( 0.000 0.000 0.000) 0.000 1.824 ( 0.000 0.000 0.000) 0.000 1.850 ( 0.000 0.000 0.000) 0.000 1.892 ( 0.000 0.000 0.000) 0.000 1.916 ( 0.000 0.000 0.000) 0.000 1.919 ( 0.000 0.000 0.000) 0.000 2.043 ( 0.000 0.000 0.000) 0.000 2.054 ( 0.000 0.000 0.000) 0.000 2.092 ( 0.000 0.000 0.000) 0.000 2.144 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.257 ( 0.000 0.000 0.000) 0.000 2.285 ( 0.000 0.000 0.000) 0.000 2.291 ( 0.000 0.000 0.000) 0.000 2.320 ( 0.000 0.000 0.000) 0.000 2.503 ( 0.000 0.000 0.000) 0.000 2.512 ( 0.000 0.000 0.000) 0.000 2.564 ( 0.000 0.000 0.000) 0.000 2.647 ( 0.000 0.000 0.000) 0.000 2.983 ( 0.000 0.000 0.000) 0.000 2.986 ( 0.000 0.000 0.000) 0.000 2.993 ( 0.000 0.000 0.000) 0.000 2.994 ( 0.000 0.000 0.000) 0.000 3.230 ( 0.000 0.000 0.000) 0.000 3.244 ( 0.000 0.000 0.000) 0.000 3.316 ( 0.000 0.000 0.000) 0.000 3.330 ( 0.000 0.000 0.000) 0.000 3.473 ( 0.000 0.000 0.000) 0.000 3.512 ( 0.000 0.000 0.000) 0.000 3.535 ( 0.000 0.000 0.000) 0.000 3.593 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.213 ( 9.335 0.000 0.000) 9.335 0.267 ( 11.342 0.000 0.000) 11.342 0.413 ( 14.913 0.000 0.000) 14.913 0.422 ( -8.274 0.000 0.000) 8.274 0.508 ( -5.251 0.000 0.000) 5.251 0.541 ( 4.548 0.000 0.000) 4.548 0.543 ( -4.235 0.000 0.000) 4.235 0.669 ( -6.017 0.000 0.000) 6.017 0.729 ( -4.538 0.000 0.000) 4.538 0.751 ( 3.034 0.000 0.000) 3.034 0.798 ( 0.267 0.000 0.000) 0.267 0.799 ( 0.709 0.000 0.000) 0.709 0.801 ( 0.252 0.000 0.000) 0.252 0.841 ( 2.065 0.000 0.000) 2.065 0.879 ( -1.055 0.000 0.000) 1.055 0.890 ( -10.049 0.000 0.000) 10.049 0.914 ( -1.662 0.000 0.000) 1.662 0.967 ( -8.643 0.000 0.000) 8.643 1.108 ( 4.322 0.000 0.000) 4.322 1.113 ( 6.605 0.000 0.000) 6.605 1.148 ( 5.820 0.000 0.000) 5.820 1.182 ( 1.909 0.000 0.000) 1.909 1.198 ( 4.005 0.000 0.000) 4.005 1.206 ( -2.334 0.000 0.000) 2.334 1.273 ( -6.866 0.000 0.000) 6.866 1.299 ( -1.606 0.000 0.000) 1.606 1.316 ( -5.899 0.000 0.000) 5.899 1.362 ( 2.364 0.000 0.000) 2.364 1.414 ( 1.359 0.000 0.000) 1.359 1.420 ( -5.141 0.000 0.000) 5.141 1.472 ( 4.797 0.000 0.000) 4.797 1.493 ( -2.696 0.000 0.000) 2.696 1.572 ( 5.436 0.000 0.000) 5.436 1.579 ( -6.270 0.000 0.000) 6.270 1.594 ( 5.416 0.000 0.000) 5.416 1.672 ( -7.885 0.000 0.000) 7.885 1.688 ( -4.483 0.000 0.000) 4.483 1.708 ( -4.398 0.000 0.000) 4.398 1.758 ( 3.233 0.000 0.000) 3.233 1.822 ( -0.707 0.000 0.000) 0.707 1.827 ( 0.986 0.000 0.000) 0.986 1.859 ( -0.500 0.000 0.000) 0.500 1.864 ( 2.409 0.000 0.000) 2.409 1.868 ( 2.129 0.000 0.000) 2.129 1.904 ( -1.067 0.000 0.000) 1.067 1.907 ( -1.127 0.000 0.000) 1.127 1.928 ( 4.570 0.000 0.000) 4.570 1.995 ( -3.234 0.000 0.000) 3.234 2.065 ( -0.732 0.000 0.000) 0.732 2.099 ( -3.134 0.000 0.000) 3.134 2.180 ( 3.697 0.000 0.000) 3.697 2.208 ( 2.587 0.000 0.000) 2.587 2.261 ( -0.713 0.000 0.000) 0.713 2.282 ( -2.266 0.000 0.000) 2.266 2.352 ( 3.855 0.000 0.000) 3.855 2.482 ( -5.790 0.000 0.000) 5.790 2.498 ( -0.299 0.000 0.000) 0.299 2.502 ( -0.572 0.000 0.000) 0.572 2.598 ( 0.983 0.000 0.000) 0.983 2.632 ( -1.329 0.000 0.000) 1.329 2.984 ( 0.040 0.000 0.000) 0.040 2.985 ( -0.055 0.000 0.000) 0.055 2.992 ( 0.004 0.000 0.000) 0.004 2.993 ( -0.050 0.000 0.000) 0.050 3.247 ( 1.016 0.000 0.000) 1.016 3.264 ( 0.052 0.000 0.000) 0.052 3.276 ( -1.457 0.000 0.000) 1.457 3.304 ( -2.960 0.000 0.000) 2.960 3.488 ( 1.052 0.000 0.000) 1.052 3.517 ( -1.377 0.000 0.000) 1.377 3.600 ( 1.331 0.000 0.000) 1.331 3.657 ( -3.110 0.000 0.000) 3.110 ======================= Grid point 3 (3/24) ======================= q-point: ( 0.00 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.221 ( 0.000 10.162 0.000) 10.162 0.227 ( 0.000 11.711 0.000) 11.711 0.389 ( 0.000 17.975 0.000) 17.975 0.487 ( 0.000 -0.367 0.000) 0.367 0.612 ( 0.000 -1.448 0.000) 1.448 0.627 ( 0.000 4.215 0.000) 4.215 0.681 ( 0.000 7.907 0.000) 7.907 0.696 ( 0.000 -2.884 0.000) 2.884 0.732 ( 0.000 -3.584 0.000) 3.584 0.787 ( 0.000 6.556 0.000) 6.556 0.802 ( 0.000 1.763 0.000) 1.763 0.871 ( 0.000 4.619 0.000) 4.619 0.876 ( 0.000 0.529 0.000) 0.529 0.882 ( 0.000 4.781 0.000) 4.781 0.920 ( 0.000 -0.023 0.000) 0.023 0.922 ( 0.000 3.094 0.000) 3.094 0.997 ( 0.000 3.936 0.000) 3.936 1.027 ( 0.000 2.002 0.000) 2.002 1.043 ( 0.000 -0.002 0.000) 0.002 1.076 ( 0.000 -0.841 0.000) 0.841 1.099 ( 0.000 -0.606 0.000) 0.606 1.248 ( 0.000 6.420 0.000) 6.420 1.251 ( 0.000 6.084 0.000) 6.084 1.270 ( 0.000 10.596 0.000) 10.596 1.293 ( 0.000 -3.632 0.000) 3.632 1.328 ( 0.000 1.752 0.000) 1.752 1.360 ( 0.000 -1.322 0.000) 1.322 1.383 ( 0.000 -2.512 0.000) 2.512 1.398 ( 0.000 -4.153 0.000) 4.153 1.404 ( 0.000 -3.916 0.000) 3.916 1.464 ( 0.000 0.328 0.000) 0.328 1.504 ( 0.000 6.242 0.000) 6.242 1.536 ( 0.000 1.997 0.000) 1.997 1.624 ( 0.000 -3.563 0.000) 3.563 1.626 ( 0.000 -1.776 0.000) 1.776 1.650 ( 0.000 -4.497 0.000) 4.497 1.722 ( 0.000 5.150 0.000) 5.150 1.762 ( 0.000 -0.913 0.000) 0.913 1.777 ( 0.000 0.690 0.000) 0.690 1.843 ( 0.000 1.779 0.000) 1.779 1.844 ( 0.000 1.987 0.000) 1.987 1.845 ( 0.000 1.601 0.000) 1.601 1.869 ( 0.000 1.834 0.000) 1.834 1.889 ( 0.000 3.442 0.000) 3.442 1.903 ( 0.000 1.856 0.000) 1.856 1.939 ( 0.000 1.594 0.000) 1.594 2.030 ( 0.000 -0.988 0.000) 0.988 2.044 ( 0.000 -0.955 0.000) 0.955 2.073 ( 0.000 -1.732 0.000) 1.732 2.110 ( 0.000 -2.824 0.000) 2.824 2.182 ( 0.000 -3.545 0.000) 3.545 2.233 ( 0.000 -1.207 0.000) 1.207 2.251 ( 0.000 -0.752 0.000) 0.752 2.253 ( 0.000 -2.650 0.000) 2.650 2.253 ( 0.000 -3.431 0.000) 3.431 2.294 ( 0.000 -2.464 0.000) 2.464 2.520 ( 0.000 1.587 0.000) 1.587 2.521 ( 0.000 0.950 0.000) 0.950 2.553 ( 0.000 -0.809 0.000) 0.809 2.614 ( 0.000 -2.691 0.000) 2.691 3.013 ( 0.000 1.636 0.000) 1.636 3.013 ( 0.000 2.349 0.000) 2.349 3.024 ( 0.000 2.342 0.000) 2.342 3.227 ( 0.000 -0.262 0.000) 0.262 3.234 ( 0.000 -0.968 0.000) 0.968 3.303 ( 0.000 -0.964 0.000) 0.964 3.308 ( 0.000 -0.740 0.000) 0.740 3.317 ( 0.000 -1.172 0.000) 1.172 3.465 ( 0.000 -0.609 0.000) 0.609 3.502 ( 0.000 -0.870 0.000) 0.870 3.528 ( 0.000 -0.700 0.000) 0.700 3.575 ( 0.000 -1.645 0.000) 1.645 ======================= Grid point 4 (4/24) ======================= q-point: ( 0.33 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.299 ( 6.253 6.054 0.000) 8.703 0.338 ( 6.904 6.514 0.000) 9.492 0.436 ( -6.555 0.171 0.000) 6.557 0.462 ( -2.372 0.385 0.000) 2.403 0.554 ( 8.466 10.283 0.000) 13.320 0.573 ( -3.446 3.878 0.000) 5.188 0.635 ( 0.200 5.007 0.000) 5.011 0.666 ( -3.010 -0.278 0.000) 3.023 0.730 ( -4.106 3.392 0.000) 5.326 0.766 ( 2.735 1.689 0.000) 3.214 0.795 ( 0.017 3.849 0.000) 3.849 0.884 ( -1.711 3.440 0.000) 3.842 0.895 ( 2.032 5.836 0.000) 6.180 0.905 ( 0.029 7.039 0.000) 7.039 0.911 ( -0.288 3.119 0.000) 3.132 0.940 ( -4.672 1.115 0.000) 4.803 0.958 ( -1.329 3.857 0.000) 4.080 1.011 ( -3.967 2.477 0.000) 4.677 1.030 ( 1.450 -1.558 0.000) 2.128 1.119 ( 2.469 0.749 0.000) 2.580 1.144 ( 6.883 -0.124 0.000) 6.885 1.160 ( 1.533 -0.833 0.000) 1.745 1.205 ( -3.757 -3.977 0.000) 5.471 1.233 ( -2.269 2.836 0.000) 3.632 1.265 ( -5.288 -2.410 0.000) 5.812 1.298 ( -1.933 5.897 0.000) 6.206 1.326 ( -1.553 -0.654 0.000) 1.685 1.385 ( -5.478 -0.361 0.000) 5.490 1.433 ( 1.642 2.436 0.000) 2.938 1.457 ( 0.302 3.134 0.000) 3.149 1.467 ( 5.348 -0.152 0.000) 5.350 1.515 ( -0.172 2.819 0.000) 2.825 1.543 ( 4.783 -2.207 0.000) 5.267 1.572 ( 4.038 0.698 0.000) 4.098 1.656 ( -5.945 -1.090 0.000) 6.044 1.658 ( -3.364 4.526 0.000) 5.639 1.667 ( -2.870 -2.528 0.000) 3.825 1.697 ( -3.555 -0.851 0.000) 3.656 1.771 ( 0.446 0.592 0.000) 0.741 1.816 ( 0.191 0.928 0.000) 0.948 1.820 ( -1.533 0.567 0.000) 1.635 1.848 ( 4.332 -0.323 0.000) 4.344 1.862 ( -2.035 0.454 0.000) 2.085 1.923 ( 1.831 3.355 0.000) 3.822 1.928 ( -1.928 1.121 0.000) 2.230 1.966 ( -2.807 2.544 0.000) 3.788 1.980 ( 3.285 3.416 0.000) 4.739 2.028 ( -3.646 2.211 0.000) 4.264 2.064 ( -0.523 0.435 0.000) 0.680 2.083 ( -1.813 -1.271 0.000) 2.214 2.153 ( 3.164 -2.449 0.000) 4.001 2.176 ( 2.470 -2.865 0.000) 3.783 2.242 ( -0.703 -1.532 0.000) 1.686 2.259 ( -1.964 -2.182 0.000) 2.936 2.302 ( 2.826 -4.248 0.000) 5.102 2.373 ( -1.256 -6.846 0.000) 6.960 2.512 ( -0.447 1.186 0.000) 1.268 2.512 ( -0.449 1.234 0.000) 1.314 2.574 ( 1.447 -1.247 0.000) 1.910 2.604 ( -0.918 -2.153 0.000) 2.341 3.014 ( 0.184 1.763 0.000) 1.773 3.020 ( -0.317 2.130 0.000) 2.153 3.026 ( 1.218 3.048 0.000) 3.283 3.091 ( -5.226 5.037 0.000) 7.258 3.243 ( 0.883 -0.329 0.000) 0.943 3.263 ( -0.027 -0.050 0.000) 0.057 3.271 ( -1.421 -0.391 0.000) 1.474 3.295 ( -2.439 -0.744 0.000) 2.550 3.480 ( 0.964 -0.756 0.000) 1.225 3.506 ( -1.264 -0.996 0.000) 1.609 3.579 ( 0.835 -1.763 0.000) 1.951 3.597 ( 0.646 -3.898 0.000) 3.951 ======================= Grid point 6 (5/24) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.399 ( 0.000 6.973 0.000) 6.973 0.466 ( 0.000 10.801 0.000) 10.801 0.506 ( 0.000 3.142 0.000) 3.142 0.603 ( 0.000 2.438 0.000) 2.438 0.644 ( 0.000 -2.371 0.000) 2.371 0.664 ( 0.000 -2.439 0.000) 2.439 0.701 ( 0.000 9.548 0.000) 9.548 0.723 ( 0.000 5.526 0.000) 5.526 0.861 ( 0.000 5.935 0.000) 5.935 0.872 ( 0.000 6.312 0.000) 6.312 0.878 ( 0.000 3.863 0.000) 3.863 0.912 ( 0.000 1.966 0.000) 1.966 0.965 ( 0.000 5.016 0.000) 5.016 0.978 ( 0.000 7.910 0.000) 7.910 0.999 ( 0.000 3.716 0.000) 3.716 1.001 ( 0.000 2.934 0.000) 2.934 1.043 ( 0.000 0.045 0.000) 0.045 1.066 ( 0.000 2.395 0.000) 2.395 1.108 ( 0.000 3.191 0.000) 3.191 1.120 ( 0.000 5.132 0.000) 5.132 1.127 ( 0.000 4.670 0.000) 4.670 1.168 ( 0.000 -6.211 0.000) 6.211 1.284 ( 0.000 -5.893 0.000) 5.893 1.329 ( 0.000 -2.324 0.000) 2.324 1.337 ( 0.000 -3.115 0.000) 3.115 1.344 ( 0.000 0.076 0.000) 0.076 1.370 ( 0.000 1.452 0.000) 1.452 1.380 ( 0.000 5.415 0.000) 5.415 1.393 ( 0.000 6.377 0.000) 6.377 1.464 ( 0.000 -0.134 0.000) 0.134 1.486 ( 0.000 8.812 0.000) 8.812 1.542 ( 0.000 -5.532 0.000) 5.532 1.550 ( 0.000 -1.648 0.000) 1.648 1.597 ( 0.000 2.796 0.000) 2.796 1.598 ( 0.000 -1.028 0.000) 1.028 1.630 ( 0.000 5.352 0.000) 5.352 1.766 ( 0.000 1.574 0.000) 1.574 1.767 ( 0.000 -1.195 0.000) 1.195 1.813 ( 0.000 3.240 0.000) 3.240 1.865 ( 0.000 -0.021 0.000) 0.021 1.867 ( 0.000 -0.128 0.000) 0.128 1.876 ( 0.000 0.907 0.000) 0.907 1.912 ( 0.000 1.907 0.000) 1.907 1.931 ( 0.000 0.072 0.000) 0.072 1.950 ( 0.000 1.343 0.000) 1.343 1.961 ( 0.000 -0.113 0.000) 0.113 2.013 ( 0.000 -2.191 0.000) 2.191 2.024 ( 0.000 0.895 0.000) 0.895 2.034 ( 0.000 -1.471 0.000) 1.471 2.066 ( 0.000 -0.336 0.000) 0.336 2.093 ( 0.000 -4.144 0.000) 4.144 2.173 ( 0.000 -3.698 0.000) 3.698 2.196 ( 0.000 -2.435 0.000) 2.435 2.209 ( 0.000 -0.965 0.000) 0.965 2.226 ( 0.000 -3.875 0.000) 3.875 2.229 ( 0.000 -1.271 0.000) 1.271 2.547 ( 0.000 0.805 0.000) 0.805 2.557 ( 0.000 2.714 0.000) 2.714 2.565 ( 0.000 2.753 0.000) 2.753 2.575 ( 0.000 -0.140 0.000) 0.140 3.042 ( 0.000 0.839 0.000) 0.839 3.052 ( 0.000 0.903 0.000) 0.903 3.062 ( 0.000 0.936 0.000) 0.936 3.206 ( 0.000 -1.689 0.000) 1.689 3.222 ( 0.000 -0.254 0.000) 0.254 3.272 ( 0.000 -2.132 0.000) 2.132 3.287 ( 0.000 -1.637 0.000) 1.637 3.288 ( 0.000 -1.192 0.000) 1.192 3.452 ( 0.000 -0.563 0.000) 0.563 3.480 ( 0.000 -1.237 0.000) 1.237 3.509 ( 0.000 -1.121 0.000) 1.121 3.535 ( 0.000 -2.049 0.000) 2.049 ======================= Grid point 7 (6/24) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( 2.601 6.698 0.000) 7.185 0.457 ( -1.879 4.783 0.000) 5.139 0.497 ( -0.324 3.206 0.000) 3.223 0.519 ( -0.508 7.236 0.000) 7.254 0.637 ( 0.384 2.885 0.000) 2.910 0.717 ( 1.370 5.520 0.000) 5.687 0.722 ( -5.620 5.819 0.000) 8.090 0.783 ( 3.045 7.713 0.000) 8.292 0.814 ( 1.585 4.987 0.000) 5.233 0.861 ( 2.823 -3.138 0.000) 4.220 0.878 ( 0.677 7.049 0.000) 7.082 0.934 ( -2.648 3.352 0.000) 4.272 0.945 ( -1.718 -1.464 0.000) 2.257 0.953 ( -0.328 4.969 0.000) 4.980 1.003 ( -1.670 5.554 0.000) 5.800 1.014 ( 0.560 3.256 0.000) 3.304 1.032 ( 2.303 3.025 0.000) 3.802 1.069 ( -1.657 -0.485 0.000) 1.727 1.107 ( -0.305 5.108 0.000) 5.117 1.114 ( 0.597 2.583 0.000) 2.652 1.152 ( 5.868 1.549 0.000) 6.069 1.187 ( 1.609 1.875 0.000) 2.471 1.190 ( -7.238 2.485 0.000) 7.653 1.247 ( -3.322 1.611 0.000) 3.692 1.312 ( -5.623 4.001 0.000) 6.902 1.317 ( 1.870 1.092 0.000) 2.166 1.341 ( -6.892 -2.285 0.000) 7.260 1.408 ( -4.357 4.045 0.000) 5.945 1.443 ( 7.544 -2.916 0.000) 8.088 1.460 ( 5.606 -1.432 0.000) 5.786 1.500 ( 0.763 3.742 0.000) 3.818 1.523 ( 3.338 -0.707 0.000) 3.412 1.589 ( -1.641 2.143 0.000) 2.698 1.590 ( 0.374 -3.918 0.000) 3.935 1.622 ( -0.740 3.979 0.000) 4.048 1.664 ( -3.825 1.609 0.000) 4.149 1.681 ( -1.974 0.393 0.000) 2.013 1.759 ( -3.976 4.742 0.000) 6.188 1.770 ( 3.271 -0.152 0.000) 3.275 1.838 ( -0.376 0.238 0.000) 0.445 1.843 ( -1.487 0.695 0.000) 1.642 1.864 ( 2.847 1.278 0.000) 3.121 1.870 ( -3.756 0.493 0.000) 3.788 1.937 ( -2.595 -0.345 0.000) 2.618 1.976 ( 2.088 1.342 0.000) 2.482 2.001 ( 0.290 0.494 0.000) 0.573 2.039 ( 1.354 1.912 0.000) 2.343 2.039 ( 0.177 0.383 0.000) 0.422 2.066 ( 1.565 0.195 0.000) 1.577 2.094 ( -2.957 1.390 0.000) 3.268 2.095 ( 2.141 -2.609 0.000) 3.375 2.114 ( 1.671 -2.388 0.000) 2.914 2.192 ( 1.063 -4.291 0.000) 4.420 2.207 ( -1.141 -1.661 0.000) 2.015 2.214 ( 0.492 -3.440 0.000) 3.475 2.260 ( -0.795 -4.080 0.000) 4.156 2.546 ( -0.121 1.740 0.000) 1.744 2.548 ( -0.404 2.362 0.000) 2.396 2.571 ( 0.479 1.685 0.000) 1.752 2.579 ( -0.024 0.566 0.000) 0.566 3.044 ( 0.323 0.852 0.000) 0.911 3.055 ( -0.521 0.917 0.000) 1.054 3.072 ( 1.785 1.006 0.000) 2.049 3.139 ( -3.907 0.244 0.000) 3.914 3.235 ( 0.805 -0.514 0.000) 0.955 3.259 ( -0.004 -0.574 0.000) 0.574 3.260 ( -1.253 -0.770 0.000) 1.471 3.277 ( -1.299 -0.982 0.000) 1.628 3.462 ( 0.736 -0.864 0.000) 1.135 3.482 ( -0.839 -1.193 0.000) 1.459 3.532 ( 1.332 -2.460 0.000) 2.797 3.539 ( 0.293 -1.945 0.000) 1.967 ======================= Grid point 9 (7/24) ======================= q-point: ( 0.00 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 0.000 7.025 0.000) 7.025 0.583 ( 0.000 -1.540 0.000) 1.540 0.588 ( 0.000 3.666 0.000) 3.666 0.633 ( 0.000 6.119 0.000) 6.119 0.699 ( 0.000 4.631 0.000) 4.631 0.721 ( 0.000 7.052 0.000) 7.052 0.741 ( 0.000 -0.106 0.000) 0.106 0.860 ( 0.000 2.594 0.000) 2.594 0.925 ( 0.000 -0.784 0.000) 0.784 0.951 ( 0.000 4.934 0.000) 4.934 1.001 ( 0.000 5.469 0.000) 5.469 1.006 ( 0.000 3.343 0.000) 3.343 1.010 ( 0.000 -5.672 0.000) 5.672 1.021 ( 0.000 1.431 0.000) 1.431 1.046 ( 0.000 0.592 0.000) 0.592 1.067 ( 0.000 4.227 0.000) 4.227 1.069 ( 0.000 4.020 0.000) 4.020 1.102 ( 0.000 -2.515 0.000) 2.515 1.124 ( 0.000 4.683 0.000) 4.683 1.160 ( 0.000 0.241 0.000) 0.241 1.212 ( 0.000 1.767 0.000) 1.767 1.218 ( 0.000 2.666 0.000) 2.666 1.252 ( 0.000 5.670 0.000) 5.670 1.288 ( 0.000 -1.107 0.000) 1.107 1.288 ( 0.000 0.095 0.000) 0.095 1.323 ( 0.000 -0.731 0.000) 0.731 1.415 ( 0.000 -2.770 0.000) 2.770 1.420 ( 0.000 -5.052 0.000) 5.052 1.477 ( 0.000 2.311 0.000) 2.311 1.481 ( 0.000 9.532 0.000) 9.532 1.497 ( 0.000 -0.708 0.000) 0.708 1.519 ( 0.000 4.375 0.000) 4.375 1.578 ( 0.000 -1.143 0.000) 1.143 1.635 ( 0.000 -0.535 0.000) 0.535 1.655 ( 0.000 3.892 0.000) 3.892 1.692 ( 0.000 0.137 0.000) 0.137 1.769 ( 0.000 1.096 0.000) 1.096 1.826 ( 0.000 -1.875 0.000) 1.875 1.830 ( 0.000 -2.117 0.000) 2.117 1.830 ( 0.000 -1.761 0.000) 1.761 1.837 ( 0.000 3.168 0.000) 3.168 1.848 ( 0.000 -3.792 0.000) 3.792 1.907 ( 0.000 -1.124 0.000) 1.124 1.933 ( 0.000 -1.332 0.000) 1.332 1.938 ( 0.000 0.562 0.000) 0.562 1.939 ( 0.000 -1.575 0.000) 1.575 1.965 ( 0.000 -1.976 0.000) 1.976 2.038 ( 0.000 1.567 0.000) 1.567 2.050 ( 0.000 1.032 0.000) 1.032 2.057 ( 0.000 0.074 0.000) 0.074 2.098 ( 0.000 2.707 0.000) 2.707 2.129 ( 0.000 -0.530 0.000) 0.530 2.157 ( 0.000 -2.565 0.000) 2.565 2.166 ( 0.000 -0.419 0.000) 0.419 2.191 ( 0.000 -1.169 0.000) 1.169 2.205 ( 0.000 -0.733 0.000) 0.733 2.605 ( 0.000 4.997 0.000) 4.997 2.627 ( 0.000 5.055 0.000) 5.055 2.635 ( 0.000 4.912 0.000) 4.912 2.639 ( 0.000 4.610 0.000) 4.610 3.040 ( 0.000 -1.038 0.000) 1.038 3.047 ( 0.000 -1.129 0.000) 1.129 3.062 ( 0.000 -0.766 0.000) 0.766 3.166 ( 0.000 -2.170 0.000) 2.170 3.208 ( 0.000 -1.361 0.000) 1.361 3.215 ( 0.000 -3.410 0.000) 3.410 3.248 ( 0.000 -2.411 0.000) 2.411 3.254 ( 0.000 -2.245 0.000) 2.245 3.444 ( 0.000 -0.203 0.000) 0.203 3.456 ( 0.000 -1.023 0.000) 1.023 3.484 ( 0.000 -1.240 0.000) 1.240 3.496 ( 0.000 -1.627 0.000) 1.627 ======================= Grid point 10 (8/24) ======================= q-point: ( 0.33 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 1.719 6.172 0.000) 6.407 0.582 ( -0.293 6.575 0.000) 6.581 0.586 ( 0.580 5.018 0.000) 5.051 0.613 ( -1.173 2.198 0.000) 2.491 0.724 ( 5.009 5.316 0.000) 7.304 0.831 ( -2.733 1.871 0.000) 3.312 0.832 ( 1.198 2.814 0.000) 3.058 0.859 ( 1.638 3.215 0.000) 3.608 0.871 ( -0.735 -0.836 0.000) 1.113 0.877 ( 2.012 6.975 0.000) 7.260 0.953 ( -3.805 -0.115 0.000) 3.807 0.957 ( 5.247 2.305 0.000) 5.731 0.986 ( -3.580 0.991 0.000) 3.715 1.014 ( -2.500 1.279 0.000) 2.808 1.016 ( -2.201 1.775 0.000) 2.828 1.065 ( 0.347 2.830 0.000) 2.851 1.120 ( 3.708 0.384 0.000) 3.728 1.148 ( -1.468 4.363 0.000) 4.603 1.157 ( 1.167 5.663 0.000) 5.782 1.177 ( 0.851 2.543 0.000) 2.681 1.193 ( 2.771 1.979 0.000) 3.405 1.227 ( -5.723 2.531 0.000) 6.258 1.261 ( 3.939 2.403 0.000) 4.614 1.276 ( -7.428 -2.611 0.000) 7.873 1.301 ( -0.466 2.543 0.000) 2.585 1.347 ( 4.593 -1.270 0.000) 4.765 1.371 ( -3.954 0.709 0.000) 4.017 1.381 ( 5.928 -2.209 0.000) 6.326 1.435 ( -2.903 -2.602 0.000) 3.898 1.490 ( 5.129 6.241 0.000) 8.078 1.543 ( 2.469 4.757 0.000) 5.359 1.560 ( -5.714 -4.333 0.000) 7.171 1.566 ( 0.666 3.424 0.000) 3.488 1.605 ( -2.422 5.217 0.000) 5.752 1.656 ( -4.672 -0.144 0.000) 4.674 1.671 ( -2.145 -0.238 0.000) 2.158 1.720 ( 5.846 -0.220 0.000) 5.850 1.798 ( -0.222 -1.544 0.000) 1.560 1.805 ( -1.376 -3.884 0.000) 4.120 1.828 ( 2.537 2.998 0.000) 3.928 1.829 ( -2.141 1.833 0.000) 2.818 1.873 ( 1.005 -0.501 0.000) 1.123 1.891 ( -1.936 -2.435 0.000) 3.111 1.913 ( -3.553 1.167 0.000) 3.740 1.981 ( 3.171 -0.119 0.000) 3.173 1.984 ( 2.151 -1.669 0.000) 2.723 2.057 ( 0.897 -0.397 0.000) 0.981 2.060 ( 0.603 1.540 0.000) 1.654 2.063 ( 2.738 0.090 0.000) 2.739 2.082 ( 3.551 0.114 0.000) 3.553 2.105 ( 0.124 1.157 0.000) 1.163 2.113 ( -2.401 0.634 0.000) 2.483 2.127 ( 0.607 -1.068 0.000) 1.229 2.164 ( 0.921 -1.529 0.000) 1.785 2.182 ( -1.831 -0.839 0.000) 2.014 2.201 ( -1.172 -1.849 0.000) 2.189 2.610 ( 0.364 5.099 0.000) 5.112 2.620 ( -0.430 5.233 0.000) 5.251 2.638 ( 0.115 4.674 0.000) 4.675 2.639 ( 0.017 4.621 0.000) 4.621 3.043 ( 0.410 -0.906 0.000) 0.995 3.055 ( -0.523 -0.807 0.000) 0.961 3.069 ( 1.726 -1.088 0.000) 2.040 3.123 ( -2.726 -1.564 0.000) 3.143 3.214 ( 0.786 -1.769 0.000) 1.936 3.231 ( 0.714 -2.131 0.000) 2.248 3.234 ( -0.842 -1.911 0.000) 2.089 3.248 ( -0.655 -2.091 0.000) 2.192 3.448 ( 0.450 -0.388 0.000) 0.594 3.462 ( -0.380 -0.752 0.000) 0.842 3.491 ( 1.007 -1.563 0.000) 1.859 3.504 ( 0.185 -1.509 0.000) 1.520 ======================= Grid point 12 (9/24) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 0.000 3.762 0.000) 3.762 0.647 ( 0.000 2.646 0.000) 2.646 0.688 ( 0.000 7.321 0.000) 7.321 0.731 ( 0.000 -0.668 0.000) 0.668 0.738 ( 0.000 2.901 0.000) 2.901 0.826 ( 0.000 -3.856 0.000) 3.856 0.827 ( 0.000 7.213 0.000) 7.213 0.830 ( 0.000 4.323 0.000) 4.323 0.847 ( 0.000 -4.327 0.000) 4.327 0.968 ( 0.000 -4.513 0.000) 4.513 0.969 ( 0.000 -0.615 0.000) 0.615 1.015 ( 0.000 -1.719 0.000) 1.719 1.017 ( 0.000 -3.895 0.000) 3.895 1.040 ( 0.000 0.005 0.000) 0.005 1.070 ( 0.000 0.935 0.000) 0.935 1.104 ( 0.000 3.791 0.000) 3.791 1.131 ( 0.000 2.803 0.000) 2.803 1.150 ( 0.000 2.093 0.000) 2.093 1.155 ( 0.000 1.121 0.000) 1.121 1.212 ( 0.000 -1.829 0.000) 1.829 1.225 ( 0.000 9.042 0.000) 9.042 1.256 ( 0.000 -0.636 0.000) 0.636 1.267 ( 0.000 -4.049 0.000) 4.049 1.326 ( 0.000 -4.831 0.000) 4.831 1.329 ( 0.000 4.976 0.000) 4.976 1.366 ( 0.000 7.076 0.000) 7.076 1.401 ( 0.000 2.806 0.000) 2.806 1.404 ( 0.000 7.426 0.000) 7.426 1.439 ( 0.000 -5.502 0.000) 5.502 1.534 ( 0.000 -2.301 0.000) 2.301 1.588 ( 0.000 7.796 0.000) 7.796 1.589 ( 0.000 1.858 0.000) 1.858 1.606 ( 0.000 -0.601 0.000) 0.601 1.625 ( 0.000 -4.208 0.000) 4.208 1.659 ( 0.000 -3.190 0.000) 3.190 1.694 ( 0.000 -4.854 0.000) 4.854 1.701 ( 0.000 8.251 0.000) 8.251 1.727 ( 0.000 -5.584 0.000) 5.584 1.742 ( 0.000 -5.997 0.000) 5.997 1.745 ( 0.000 -4.816 0.000) 4.816 1.877 ( 0.000 -4.452 0.000) 4.452 1.878 ( 0.000 3.362 0.000) 3.362 1.913 ( 0.000 1.447 0.000) 1.447 1.933 ( 0.000 -1.108 0.000) 1.108 1.947 ( 0.000 5.006 0.000) 5.006 1.953 ( 0.000 0.523 0.000) 0.523 1.977 ( 0.000 4.843 0.000) 4.843 2.049 ( 0.000 -1.741 0.000) 1.741 2.057 ( 0.000 -0.397 0.000) 0.397 2.059 ( 0.000 -0.059 0.000) 0.059 2.112 ( 0.000 -2.172 0.000) 2.172 2.122 ( 0.000 -0.850 0.000) 0.850 2.150 ( 0.000 1.754 0.000) 1.754 2.166 ( 0.000 -0.528 0.000) 0.528 2.174 ( 0.000 1.114 0.000) 1.114 2.201 ( 0.000 0.091 0.000) 0.091 2.739 ( 0.000 7.268 0.000) 7.268 2.752 ( 0.000 6.064 0.000) 6.064 2.755 ( 0.000 6.417 0.000) 6.417 2.761 ( 0.000 7.279 0.000) 7.279 3.002 ( 0.000 -2.626 0.000) 2.626 3.014 ( 0.000 -2.066 0.000) 2.066 3.034 ( 0.000 -2.029 0.000) 2.029 3.100 ( 0.000 -4.804 0.000) 4.804 3.154 ( 0.000 -1.772 0.000) 1.772 3.168 ( 0.000 -2.171 0.000) 2.171 3.187 ( 0.000 -3.113 0.000) 3.113 3.197 ( 0.000 -3.093 0.000) 3.093 3.441 ( 0.000 -0.318 0.000) 0.318 3.444 ( 0.000 0.192 0.000) 0.192 3.460 ( 0.000 -1.049 0.000) 1.049 3.469 ( 0.000 -1.058 0.000) 1.058 ======================= Grid point 13 (10/24) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( 2.214 2.449 0.000) 3.301 0.664 ( -0.140 3.440 0.000) 3.443 0.686 ( 1.492 4.040 0.000) 4.307 0.729 ( -2.957 4.911 0.000) 5.733 0.802 ( 3.176 1.942 0.000) 3.723 0.808 ( 0.654 -1.330 0.000) 1.482 0.871 ( 5.336 -2.709 0.000) 5.984 0.888 ( 2.345 -0.255 0.000) 2.358 0.913 ( -1.508 4.466 0.000) 4.714 0.933 ( -1.625 -0.102 0.000) 1.628 0.955 ( 3.922 1.508 0.000) 4.202 0.996 ( -1.281 1.306 0.000) 1.830 1.005 ( -3.332 3.881 0.000) 5.115 1.060 ( -1.633 3.443 0.000) 3.811 1.062 ( 4.315 -0.468 0.000) 4.340 1.132 ( -2.048 3.480 0.000) 4.038 1.133 ( 4.319 -1.562 0.000) 4.593 1.173 ( 2.017 0.174 0.000) 2.024 1.196 ( -4.383 -3.796 0.000) 5.798 1.206 ( 1.718 1.615 0.000) 2.358 1.217 ( -0.367 -0.791 0.000) 0.872 1.245 ( -1.689 -0.923 0.000) 1.924 1.268 ( 0.556 2.576 0.000) 2.636 1.284 ( 3.267 -2.180 0.000) 3.928 1.341 ( 4.570 7.630 0.000) 8.894 1.385 ( -5.660 -1.062 0.000) 5.759 1.388 ( 0.855 5.603 0.000) 5.668 1.413 ( -0.749 3.634 0.000) 3.710 1.437 ( -0.429 6.358 0.000) 6.372 1.446 ( -5.844 -4.738 0.000) 7.523 1.553 ( -0.971 -4.630 0.000) 4.731 1.595 ( -1.788 -3.370 0.000) 3.815 1.646 ( 3.567 5.369 0.000) 6.446 1.661 ( 5.575 -3.311 0.000) 6.484 1.680 ( 0.679 -1.158 0.000) 1.343 1.697 ( -1.009 -2.236 0.000) 2.453 1.701 ( -0.186 3.471 0.000) 3.476 1.711 ( 1.594 -2.011 0.000) 2.567 1.741 ( -1.912 3.477 0.000) 3.968 1.790 ( 0.696 -5.096 0.000) 5.143 1.850 ( -3.232 -0.338 0.000) 3.250 1.860 ( -1.144 0.702 0.000) 1.342 1.920 ( 1.327 4.031 0.000) 4.244 1.934 ( 2.880 -3.053 0.000) 4.197 1.952 ( -0.851 1.742 0.000) 1.939 1.981 ( 0.184 -0.498 0.000) 0.531 2.057 ( 4.639 -0.671 0.000) 4.687 2.065 ( 1.598 0.821 0.000) 1.796 2.076 ( 1.237 -1.564 0.000) 1.994 2.081 ( 1.996 0.670 0.000) 2.105 2.119 ( -2.334 1.033 0.000) 2.552 2.124 ( 0.345 -0.148 0.000) 0.375 2.142 ( 2.160 -0.897 0.000) 2.339 2.144 ( -1.256 1.803 0.000) 2.198 2.161 ( -2.204 -0.605 0.000) 2.285 2.187 ( -1.326 -0.034 0.000) 1.327 2.745 ( 0.466 7.309 0.000) 7.324 2.754 ( 0.091 6.161 0.000) 6.161 2.754 ( -0.101 6.563 0.000) 6.564 2.757 ( -0.325 7.095 0.000) 7.102 3.009 ( 0.608 -2.428 0.000) 2.503 3.025 ( -0.659 -2.177 0.000) 2.275 3.034 ( 1.491 -2.428 0.000) 2.849 3.074 ( -1.764 -3.512 0.000) 3.930 3.166 ( 0.873 -2.208 0.000) 2.374 3.181 ( 0.718 -2.470 0.000) 2.572 3.182 ( -0.446 -2.729 0.000) 2.765 3.194 ( -0.335 -2.852 0.000) 2.872 3.447 ( 0.267 0.256 0.000) 0.370 3.452 ( 0.081 -0.202 0.000) 0.218 3.466 ( 0.897 -0.915 0.000) 1.281 3.477 ( 0.236 -1.106 0.000) 1.131 ======================= Grid point 15 (11/24) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 0.000 -2.545 0.000) 2.545 0.704 ( 0.000 2.545 0.000) 2.545 0.707 ( 0.000 -4.782 0.000) 4.782 0.707 ( 0.000 4.782 0.000) 4.782 0.771 ( 0.000 -0.595 0.000) 0.595 0.771 ( 0.000 0.595 0.000) 0.595 0.858 ( 0.000 -5.821 0.000) 5.821 0.858 ( 0.000 5.821 0.000) 5.821 0.922 ( 0.000 -2.578 0.000) 2.578 0.922 ( 0.000 2.578 0.000) 2.578 0.963 ( 0.000 -0.797 0.000) 0.797 0.963 ( 0.000 0.797 0.000) 0.797 0.988 ( 0.000 -2.800 0.000) 2.800 0.988 ( 0.000 2.800 0.000) 2.800 1.101 ( 0.000 -2.920 0.000) 2.920 1.101 ( 0.000 2.920 0.000) 2.920 1.167 ( 0.000 -2.422 0.000) 2.422 1.167 ( 0.000 2.422 0.000) 2.422 1.206 ( 0.000 -3.182 0.000) 3.182 1.206 ( 0.000 3.182 0.000) 3.182 1.233 ( 0.000 -4.212 0.000) 4.212 1.233 ( 0.000 4.213 0.000) 4.213 1.305 ( 0.000 -6.046 0.000) 6.046 1.305 ( 0.000 6.046 0.000) 6.046 1.393 ( 0.000 -5.840 0.000) 5.840 1.393 ( 0.000 5.840 0.000) 5.840 1.450 ( 0.000 -3.382 0.000) 3.382 1.450 ( 0.000 3.382 0.000) 3.382 1.521 ( 0.000 -3.250 0.000) 3.250 1.521 ( 0.000 3.250 0.000) 3.250 1.545 ( 0.000 -5.325 0.000) 5.325 1.545 ( 0.000 5.325 0.000) 5.325 1.614 ( 0.000 -0.112 0.000) 0.112 1.614 ( 0.000 0.112 0.000) 0.112 1.649 ( 0.000 -0.662 0.000) 0.662 1.649 ( 0.000 0.662 0.000) 0.662 1.653 ( 0.000 -0.397 0.000) 0.397 1.653 ( 0.000 0.397 0.000) 0.397 1.749 ( 0.000 -6.936 0.000) 6.936 1.749 ( 0.000 6.936 0.000) 6.936 1.875 ( 0.000 -5.315 0.000) 5.315 1.875 ( 0.000 5.315 0.000) 5.315 1.926 ( 0.000 -0.807 0.000) 0.807 1.926 ( 0.000 0.807 0.000) 0.807 1.984 ( 0.000 -2.847 0.000) 2.847 1.984 ( 0.000 2.847 0.000) 2.847 2.026 ( 0.000 -1.947 0.000) 1.947 2.026 ( 0.000 1.947 0.000) 1.947 2.066 ( 0.000 -1.493 0.000) 1.493 2.066 ( 0.000 1.493 0.000) 1.493 2.079 ( 0.000 -3.211 0.000) 3.211 2.079 ( 0.000 3.211 0.000) 3.211 2.165 ( 0.000 -0.098 0.000) 0.098 2.165 ( 0.000 0.098 0.000) 0.098 2.198 ( 0.000 -0.689 0.000) 0.689 2.198 ( 0.000 0.689 0.000) 0.689 2.841 ( 0.000 -0.078 0.000) 0.078 2.841 ( 0.000 0.078 0.000) 0.078 2.860 ( 0.000 -1.161 0.000) 1.161 2.860 ( 0.000 1.161 0.000) 1.161 2.961 ( 0.000 -1.381 0.000) 1.381 2.961 ( 0.000 1.381 0.000) 1.381 3.008 ( 0.000 -1.887 0.000) 1.887 3.008 ( 0.000 1.887 0.000) 1.887 3.140 ( 0.000 -0.336 0.000) 0.336 3.140 ( 0.000 0.336 0.000) 0.336 3.153 ( 0.000 -0.436 0.000) 0.436 3.153 ( 0.000 0.436 0.000) 0.436 3.443 ( 0.000 -0.499 0.000) 0.499 3.443 ( 0.000 0.499 0.000) 0.499 3.452 ( 0.000 -0.586 0.000) 0.586 3.452 ( 0.000 0.586 0.000) 0.586 ======================= Grid point 17 (12/24) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 0.336 -4.124 0.000) 4.138 0.711 ( 0.336 4.124 0.000) 4.138 0.721 ( -0.645 -1.793 0.000) 1.905 0.721 ( -0.645 1.793 0.000) 1.905 0.798 ( 4.359 -2.349 0.000) 4.952 0.798 ( 4.359 2.349 0.000) 4.952 0.879 ( -3.158 -4.316 0.000) 5.348 0.879 ( -3.158 4.316 0.000) 5.348 0.938 ( 3.315 -2.592 0.000) 4.208 0.938 ( 3.315 2.592 0.000) 4.208 1.003 ( 0.877 -1.766 0.000) 1.972 1.003 ( 0.877 1.766 0.000) 1.972 1.073 ( 8.150 -2.351 0.000) 8.482 1.073 ( 8.150 2.351 0.000) 8.482 1.106 ( -4.673 -2.589 0.000) 5.342 1.106 ( -4.673 2.589 0.000) 5.342 1.122 ( -0.409 -5.721 0.000) 5.735 1.122 ( -0.409 5.721 0.000) 5.735 1.184 ( 3.095 -1.327 0.000) 3.367 1.184 ( 3.095 1.327 0.000) 3.368 1.235 ( 0.604 -1.513 0.000) 1.629 1.235 ( 0.604 1.513 0.000) 1.629 1.285 ( -2.645 -6.276 0.000) 6.810 1.285 ( -2.645 6.276 0.000) 6.810 1.415 ( -1.827 -7.226 0.000) 7.453 1.415 ( -1.827 7.226 0.000) 7.453 1.447 ( -6.349 -3.383 0.000) 7.194 1.447 ( -6.349 3.383 0.000) 7.194 1.499 ( 3.672 -3.930 0.000) 5.378 1.499 ( 3.672 3.930 0.000) 5.378 1.539 ( -0.268 -6.753 0.000) 6.759 1.539 ( -0.268 6.753 0.000) 6.759 1.576 ( 2.896 -3.691 0.000) 4.692 1.576 ( 2.896 3.691 0.000) 4.692 1.634 ( -0.996 -5.529 0.000) 5.618 1.634 ( -0.996 5.529 0.000) 5.618 1.750 ( 2.640 -1.666 0.000) 3.122 1.750 ( 2.640 1.666 0.000) 3.122 1.784 ( -0.004 -3.067 0.000) 3.067 1.784 ( -0.004 3.067 0.000) 3.067 1.858 ( 1.502 -3.469 0.000) 3.780 1.858 ( 1.502 3.469 0.000) 3.780 1.922 ( -1.899 -3.630 0.000) 4.097 1.922 ( -1.899 3.630 0.000) 4.097 2.009 ( 0.988 -3.718 0.000) 3.847 2.009 ( 0.988 3.718 0.000) 3.847 2.010 ( 0.381 -3.272 0.000) 3.294 2.010 ( 0.381 3.272 0.000) 3.294 2.094 ( 1.911 -0.848 0.000) 2.091 2.094 ( 1.911 0.848 0.000) 2.091 2.121 ( 2.845 -0.804 0.000) 2.956 2.121 ( 2.845 0.804 0.000) 2.956 2.144 ( -1.796 -0.930 0.000) 2.022 2.144 ( -1.796 0.930 0.000) 2.022 2.179 ( -1.749 -0.941 0.000) 1.986 2.179 ( -1.749 0.941 0.000) 1.986 2.847 ( 0.431 -0.354 0.000) 0.558 2.847 ( 0.431 0.354 0.000) 0.558 2.856 ( -0.313 -0.905 0.000) 0.958 2.856 ( -0.313 0.905 0.000) 0.958 2.973 ( 0.899 -1.558 0.000) 1.799 2.973 ( 0.899 1.558 0.000) 1.799 2.996 ( -0.914 -1.788 0.000) 2.008 2.996 ( -0.914 1.788 0.000) 2.008 3.147 ( 0.486 -0.462 0.000) 0.670 3.147 ( 0.486 0.462 0.000) 0.670 3.154 ( -0.031 -0.450 0.000) 0.451 3.154 ( -0.031 0.450 0.000) 0.452 3.453 ( 0.591 -0.342 0.000) 0.683 3.453 ( 0.591 0.342 0.000) 0.683 3.458 ( 0.241 -0.754 0.000) 0.792 3.458 ( 0.241 0.754 0.000) 0.792 ======================= Grid point 33 (13/24) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.226 ( 0.000 0.000 9.624) 9.624 0.246 ( 0.000 0.000 11.549) 11.549 0.408 ( 0.000 0.000 -6.369) 6.369 0.446 ( 0.000 0.000 19.389) 19.389 0.504 ( 0.000 0.000 -11.336) 11.336 0.588 ( 0.000 0.000 4.028) 4.028 0.663 ( 0.000 0.000 6.032) 6.032 0.697 ( 0.000 0.000 -5.214) 5.214 0.756 ( 0.000 0.000 -0.206) 0.206 0.785 ( 0.000 0.000 0.245) 0.245 0.791 ( 0.000 0.000 -0.155) 0.155 0.791 ( 0.000 0.000 -2.946) 2.946 0.831 ( 0.000 0.000 1.735) 1.735 0.872 ( 0.000 0.000 -1.571) 1.571 0.880 ( 0.000 0.000 -9.056) 9.056 0.890 ( 0.000 0.000 -0.407) 0.407 0.954 ( 0.000 0.000 1.730) 1.730 0.972 ( 0.000 0.000 -2.790) 2.790 1.050 ( 0.000 0.000 0.542) 0.542 1.068 ( 0.000 0.000 0.433) 0.433 1.071 ( 0.000 0.000 3.536) 3.536 1.111 ( 0.000 0.000 -4.219) 4.219 1.131 ( 0.000 0.000 -3.182) 3.182 1.131 ( 0.000 0.000 -1.663) 1.663 1.296 ( 0.000 0.000 0.844) 0.844 1.327 ( 0.000 0.000 -0.792) 0.792 1.410 ( 0.000 0.000 0.711) 0.711 1.431 ( 0.000 0.000 -1.060) 1.060 1.452 ( 0.000 0.000 2.485) 2.485 1.462 ( 0.000 0.000 0.216) 0.216 1.468 ( 0.000 0.000 -0.273) 0.273 1.475 ( 0.000 0.000 1.359) 1.359 1.586 ( 0.000 0.000 3.613) 3.613 1.641 ( 0.000 0.000 -1.972) 1.972 1.690 ( 0.000 0.000 4.022) 4.022 1.714 ( 0.000 0.000 3.071) 3.071 1.726 ( 0.000 0.000 1.539) 1.539 1.770 ( 0.000 0.000 0.708) 0.708 1.784 ( 0.000 0.000 -0.423) 0.423 1.787 ( 0.000 0.000 -2.660) 2.660 1.805 ( 0.000 0.000 -3.178) 3.178 1.809 ( 0.000 0.000 0.333) 0.333 1.818 ( 0.000 0.000 -0.380) 0.380 1.831 ( 0.000 0.000 -4.239) 4.239 1.916 ( 0.000 0.000 0.008) 0.008 1.918 ( 0.000 0.000 -0.106) 0.106 1.960 ( 0.000 0.000 5.316) 5.316 2.032 ( 0.000 0.000 -1.481) 1.481 2.064 ( 0.000 0.000 -0.754) 0.754 2.102 ( 0.000 0.000 -3.369) 3.369 2.146 ( 0.000 0.000 3.529) 3.529 2.213 ( 0.000 0.000 -1.913) 1.913 2.256 ( 0.000 0.000 -0.213) 0.213 2.257 ( 0.000 0.000 -0.022) 0.022 2.394 ( 0.000 0.000 4.055) 4.055 2.463 ( 0.000 0.000 -1.961) 1.961 2.521 ( 0.000 0.000 1.335) 1.335 2.550 ( 0.000 0.000 -1.115) 1.115 2.651 ( 0.000 0.000 0.457) 0.457 2.669 ( 0.000 0.000 -0.994) 0.994 2.986 ( 0.000 0.000 0.188) 0.188 2.988 ( 0.000 0.000 0.168) 0.168 2.990 ( 0.000 0.000 -0.186) 0.186 2.992 ( 0.000 0.000 -0.164) 0.164 3.232 ( 0.000 0.000 0.213) 0.213 3.239 ( 0.000 0.000 -0.355) 0.355 3.345 ( 0.000 0.000 2.296) 2.296 3.399 ( 0.000 0.000 -2.133) 2.133 3.500 ( 0.000 0.000 0.334) 0.334 3.508 ( 0.000 0.000 -0.302) 0.302 3.548 ( 0.000 0.000 1.058) 1.058 3.576 ( 0.000 0.000 -1.317) 1.317 ======================= Grid point 34 (14/24) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.311 ( 6.884 0.000 5.945) 9.095 0.314 ( 6.523 0.000 7.224) 9.733 0.447 ( -1.409 0.000 -4.572) 4.784 0.467 ( 3.335 0.000 -4.693) 5.757 0.484 ( -5.731 0.000 3.658) 6.799 0.533 ( -7.731 0.000 1.275) 7.835 0.571 ( 0.720 0.000 2.739) 2.832 0.602 ( -6.029 0.000 -5.147) 7.927 0.690 ( 2.422 0.000 3.104) 3.937 0.796 ( -2.062 0.000 3.078) 3.705 0.812 ( 1.042 0.000 0.877) 1.362 0.824 ( 0.540 0.000 1.165) 1.284 0.833 ( 1.103 0.000 -0.197) 1.121 0.862 ( -0.829 0.000 -1.337) 1.574 0.875 ( 1.390 0.000 -1.542) 2.076 0.894 ( 0.654 0.000 3.181) 3.248 0.939 ( -4.485 0.000 2.155) 4.976 0.975 ( -4.572 0.000 -0.594) 4.610 1.039 ( 4.178 0.000 -3.188) 5.255 1.073 ( 3.398 0.000 -6.397) 7.244 1.143 ( 5.371 0.000 2.150) 5.786 1.149 ( 2.858 0.000 0.700) 2.943 1.184 ( 4.219 0.000 -1.266) 4.405 1.226 ( 2.843 0.000 -3.976) 4.888 1.249 ( -2.645 0.000 -0.892) 2.792 1.272 ( -0.063 0.000 -0.866) 0.868 1.284 ( -6.408 0.000 0.907) 6.472 1.306 ( -5.947 0.000 -0.844) 6.006 1.370 ( -4.622 0.000 -1.406) 4.831 1.416 ( -3.911 0.000 -3.490) 5.242 1.487 ( -4.874 0.000 4.129) 6.388 1.564 ( -4.769 0.000 -0.702) 4.820 1.577 ( 5.495 0.000 0.381) 5.508 1.587 ( 5.489 0.000 -0.504) 5.512 1.654 ( -1.247 0.000 4.464) 4.634 1.678 ( -3.836 0.000 1.509) 4.122 1.693 ( -4.558 0.000 0.455) 4.580 1.703 ( -4.513 0.000 -0.365) 4.528 1.760 ( 1.003 0.000 -0.081) 1.006 1.772 ( 0.251 0.000 -1.766) 1.784 1.865 ( 2.327 0.000 0.081) 2.328 1.866 ( 2.926 0.000 1.787) 3.428 1.867 ( 2.185 0.000 -0.080) 2.186 1.896 ( 3.801 0.000 -0.391) 3.821 1.904 ( -1.043 0.000 0.027) 1.043 1.906 ( -1.077 0.000 -0.075) 1.080 1.943 ( -0.787 0.000 3.121) 3.219 1.987 ( -2.947 0.000 -1.001) 3.112 2.071 ( 0.537 0.000 0.560) 0.776 2.103 ( 0.610 0.000 -1.537) 1.654 2.163 ( -2.762 0.000 0.546) 2.816 2.192 ( -0.942 0.000 -1.702) 1.945 2.255 ( 3.239 0.000 1.264) 3.477 2.303 ( 5.361 0.000 -2.689) 5.998 2.353 ( -3.326 0.000 3.952) 5.165 2.428 ( -3.818 0.000 -2.642) 4.642 2.530 ( 1.032 0.000 2.143) 2.378 2.573 ( 1.717 0.000 -1.223) 2.108 2.587 ( -4.227 0.000 2.314) 4.819 2.622 ( -2.163 0.000 -0.866) 2.330 2.986 ( 0.029 0.000 0.173) 0.175 2.987 ( -0.055 0.000 0.159) 0.168 2.990 ( 0.015 0.000 -0.167) 0.167 2.991 ( -0.050 0.000 -0.160) 0.168 3.243 ( 0.781 0.000 -0.033) 0.782 3.249 ( 0.592 0.000 -0.580) 0.829 3.297 ( -2.033 0.000 1.277) 2.400 3.314 ( -3.375 0.000 -0.012) 3.375 3.501 ( 0.340 0.000 1.060) 1.113 3.519 ( -1.282 0.000 -0.154) 1.291 3.586 ( 1.113 0.000 -0.746) 1.340 3.602 ( 0.713 0.000 -2.578) 2.675 ======================= Grid point 36 (15/24) ======================= q-point: ( 0.00 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.237 ( 0.000 3.853 6.895) 7.899 0.310 ( 0.000 5.176 7.116) 8.799 0.419 ( 0.000 -0.069 -6.676) 6.676 0.488 ( 0.000 -0.279 -7.365) 7.371 0.585 ( 0.000 10.365 7.859) 13.007 0.647 ( 0.000 4.109 3.960) 5.707 0.693 ( 0.000 1.592 -2.933) 3.337 0.719 ( 0.000 -2.259 -0.879) 2.424 0.766 ( 0.000 8.120 4.139) 9.114 0.788 ( 0.000 -0.081 0.708) 0.713 0.796 ( 0.000 1.922 1.547) 2.467 0.812 ( 0.000 2.040 1.467) 2.513 0.889 ( 0.000 2.299 -2.956) 3.744 0.889 ( 0.000 6.113 -2.029) 6.440 0.918 ( 0.000 1.730 -0.365) 1.768 0.953 ( 0.000 3.199 -3.884) 5.032 0.991 ( 0.000 3.447 0.971) 3.581 1.001 ( 0.000 3.641 1.833) 4.076 1.050 ( 0.000 0.652 -0.759) 1.001 1.062 ( 0.000 0.947 -0.104) 0.952 1.092 ( 0.000 0.373 0.016) 0.374 1.142 ( 0.000 5.348 -4.135) 6.761 1.209 ( 0.000 5.866 -1.836) 6.147 1.231 ( 0.000 5.520 -2.432) 6.032 1.319 ( 0.000 2.542 1.019) 2.739 1.342 ( 0.000 1.537 0.306) 1.567 1.361 ( 0.000 -1.530 -0.517) 1.615 1.368 ( 0.000 -3.535 -1.081) 3.696 1.399 ( 0.000 -5.158 0.816) 5.222 1.415 ( 0.000 -4.158 -0.122) 4.160 1.505 ( 0.000 2.365 1.628) 2.871 1.510 ( 0.000 1.738 2.115) 2.737 1.621 ( 0.000 3.215 3.126) 4.484 1.642 ( 0.000 -3.931 1.356) 4.158 1.643 ( 0.000 -0.932 0.433) 1.028 1.660 ( 0.000 -4.118 0.562) 4.157 1.734 ( 0.000 2.431 1.358) 2.785 1.753 ( 0.000 -1.380 0.431) 1.446 1.789 ( 0.000 2.130 -3.324) 3.948 1.795 ( 0.000 1.204 0.555) 1.326 1.820 ( 0.000 0.688 -1.875) 1.997 1.835 ( 0.000 1.877 -0.659) 1.989 1.883 ( 0.000 4.138 -0.225) 4.144 1.889 ( 0.000 4.101 -0.313) 4.113 1.943 ( 0.000 -0.270 4.452) 4.460 1.959 ( 0.000 3.137 1.762) 3.598 2.016 ( 0.000 -1.441 -2.026) 2.486 2.019 ( 0.000 2.532 -1.736) 3.070 2.067 ( 0.000 1.527 -3.643) 3.950 2.079 ( 0.000 -1.879 -2.303) 2.972 2.118 ( 0.000 -2.481 3.077) 3.953 2.176 ( 0.000 -3.408 -1.585) 3.758 2.239 ( 0.000 -1.506 0.083) 1.509 2.245 ( 0.000 -1.134 -0.169) 1.146 2.350 ( 0.000 -4.120 3.269) 5.259 2.391 ( 0.000 -7.375 0.941) 7.435 2.524 ( 0.000 0.560 0.804) 0.979 2.544 ( 0.000 -0.411 -0.773) 0.875 2.557 ( 0.000 -2.276 2.484) 3.369 2.600 ( 0.000 -3.270 -1.258) 3.503 3.012 ( 0.000 1.767 0.004) 1.767 3.013 ( 0.000 2.145 -0.027) 2.145 3.041 ( 0.000 3.315 1.679) 3.716 3.119 ( 0.000 5.085 -6.066) 7.915 3.228 ( 0.000 -0.358 0.134) 0.382 3.233 ( 0.000 -0.518 -0.300) 0.598 3.333 ( 0.000 -1.066 1.960) 2.231 3.373 ( 0.000 -2.138 -0.912) 2.324 3.483 ( 0.000 -1.160 0.963) 1.507 3.498 ( 0.000 -0.924 -0.418) 1.015 3.538 ( 0.000 -0.896 0.858) 1.240 3.561 ( 0.000 -1.368 -1.068) 1.735 ======================= Grid point 37 (16/24) ======================= q-point: ( 0.33 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.329 ( 6.876 3.838 3.001) 8.428 0.386 ( 4.827 4.203 4.947) 8.090 0.429 ( 1.916 1.272 -3.352) 4.065 0.470 ( -1.393 0.149 0.606) 1.526 0.544 ( -4.076 4.516 -2.199) 6.468 0.572 ( -8.142 3.297 1.636) 8.935 0.604 ( -3.404 1.868 -2.982) 4.896 0.648 ( -3.644 3.794 -2.384) 5.776 0.776 ( 3.982 7.085 6.325) 10.299 0.826 ( 2.510 1.900 2.429) 3.976 0.836 ( 0.371 5.125 4.751) 6.998 0.865 ( 0.690 4.102 -0.796) 4.235 0.878 ( 2.341 3.234 -0.010) 3.993 0.901 ( 0.395 2.585 -1.018) 2.806 0.908 ( 1.359 1.806 -1.501) 2.713 0.934 ( -0.803 3.371 -2.132) 4.069 0.980 ( -4.190 2.928 2.689) 5.776 1.016 ( -4.815 3.743 -1.112) 6.199 1.043 ( 4.029 0.931 -0.842) 4.220 1.066 ( 2.363 0.625 -2.358) 3.396 1.109 ( 1.287 0.097 -2.000) 2.380 1.137 ( 0.700 -0.523 -2.878) 3.008 1.185 ( -4.565 -1.186 1.530) 4.959 1.230 ( -4.129 -2.176 -1.984) 5.072 1.265 ( 1.094 1.191 2.006) 2.577 1.290 ( -0.181 4.927 -0.574) 4.964 1.310 ( -1.024 0.984 -0.769) 1.615 1.335 ( 2.463 4.602 -2.879) 5.961 1.431 ( -3.551 3.498 0.607) 5.022 1.457 ( -3.168 2.034 -0.265) 3.774 1.490 ( -2.498 0.935 2.298) 3.521 1.546 ( 5.373 -2.777 0.407) 6.062 1.551 ( -3.617 -1.120 -1.027) 3.923 1.561 ( 3.930 -0.698 -0.892) 4.090 1.668 ( -2.799 -0.164 1.793) 3.328 1.675 ( -3.934 -1.720 0.516) 4.324 1.685 ( -1.365 1.559 0.938) 2.275 1.705 ( -1.891 0.212 0.310) 1.928 1.785 ( -0.777 1.953 0.289) 2.122 1.794 ( -0.743 2.028 -0.256) 2.175 1.823 ( 3.237 -2.132 1.203) 4.058 1.850 ( 1.021 -0.211 0.064) 1.045 1.904 ( -0.958 1.088 0.846) 1.678 1.911 ( -1.781 0.720 -0.239) 1.936 1.954 ( 0.525 2.620 -0.216) 2.681 1.956 ( -0.141 2.578 1.784) 3.138 1.964 ( 1.540 3.343 -0.910) 3.791 2.005 ( -1.885 1.814 -1.766) 3.156 2.065 ( 0.997 -0.332 0.608) 1.214 2.092 ( 1.244 -0.942 -1.158) 1.943 2.145 ( -2.159 -1.616 0.902) 2.844 2.170 ( -0.088 -2.046 -0.856) 2.220 2.235 ( 2.012 -1.751 0.612) 2.736 2.267 ( 4.423 -3.064 -1.931) 5.717 2.316 ( -2.832 -3.451 3.329) 5.569 2.374 ( -3.224 -5.307 -1.314) 6.347 2.526 ( 0.351 0.057 1.296) 1.344 2.541 ( -0.670 -1.490 1.312) 2.095 2.563 ( 0.927 -0.643 -0.350) 1.181 2.589 ( -0.971 -2.154 -1.300) 2.697 3.016 ( 0.371 2.031 0.219) 2.076 3.022 ( 0.836 2.642 -0.289) 2.787 3.030 ( -0.700 2.851 0.900) 3.070 3.062 ( -2.729 4.367 -1.885) 5.484 3.239 ( 0.765 -0.315 -0.068) 0.830 3.245 ( 0.659 -0.340 -0.591) 0.948 3.292 ( -1.831 -0.449 1.126) 2.196 3.307 ( -2.929 -0.697 0.065) 3.011 3.490 ( 0.376 -0.892 0.887) 1.313 3.506 ( -1.014 -1.091 -0.228) 1.507 3.568 ( 0.863 -1.600 -0.667) 1.937 3.573 ( 1.051 -2.201 -1.214) 2.725 ======================= Grid point 39 (17/24) ======================= q-point: ( 0.00 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( 0.000 9.312 -2.480) 9.637 0.419 ( 0.000 4.272 -1.451) 4.512 0.443 ( 0.000 4.590 -0.320) 4.601 0.520 ( 0.000 4.286 -4.746) 6.394 0.680 ( 0.000 -1.352 3.009) 3.298 0.734 ( 0.000 2.093 4.017) 4.529 0.742 ( 0.000 5.006 0.108) 5.007 0.779 ( 0.000 6.060 2.017) 6.387 0.792 ( 0.000 0.104 -2.751) 2.753 0.824 ( 0.000 4.192 -1.312) 4.393 0.891 ( 0.000 3.142 -1.578) 3.516 0.950 ( 0.000 3.846 -1.720) 4.213 0.958 ( 0.000 6.365 2.671) 6.903 0.991 ( 0.000 3.763 1.045) 3.906 1.007 ( 0.000 6.691 1.475) 6.852 1.025 ( 0.000 2.692 0.477) 2.734 1.052 ( 0.000 2.883 -0.014) 2.883 1.082 ( 0.000 3.833 0.850) 3.926 1.105 ( 0.000 0.590 2.157) 2.236 1.121 ( 0.000 6.696 0.322) 6.703 1.133 ( 0.000 5.228 0.045) 5.229 1.159 ( 0.000 -3.431 -1.618) 3.794 1.261 ( 0.000 -1.025 -0.639) 1.208 1.292 ( 0.000 -2.924 -1.267) 3.187 1.303 ( 0.000 1.004 -3.383) 3.529 1.305 ( 0.000 -5.611 -1.065) 5.711 1.383 ( 0.000 4.127 0.631) 4.175 1.412 ( 0.000 6.858 -1.610) 7.044 1.414 ( 0.000 5.598 1.862) 5.899 1.437 ( 0.000 5.645 -0.799) 5.701 1.529 ( 0.000 -0.241 2.569) 2.581 1.545 ( 0.000 1.760 -0.851) 1.955 1.557 ( 0.000 -4.531 1.152) 4.675 1.572 ( 0.000 -2.286 0.380) 2.317 1.619 ( 0.000 -2.419 2.793) 3.694 1.685 ( 0.000 1.740 -0.442) 1.796 1.755 ( 0.000 1.549 -0.225) 1.565 1.756 ( 0.000 -0.015 0.047) 0.050 1.815 ( 0.000 0.626 -1.557) 1.678 1.841 ( 0.000 2.183 -3.007) 3.716 1.850 ( 0.000 1.573 1.353) 2.075 1.865 ( 0.000 0.893 0.129) 0.902 1.920 ( 0.000 -1.373 1.775) 2.244 1.942 ( 0.000 0.236 -0.307) 0.387 1.958 ( 0.000 1.223 0.766) 1.443 1.984 ( 0.000 -0.830 -1.562) 1.769 2.009 ( 0.000 0.594 2.248) 2.325 2.024 ( 0.000 0.080 0.262) 0.274 2.056 ( 0.000 0.948 0.168) 0.963 2.062 ( 0.000 -2.257 1.758) 2.861 2.093 ( 0.000 -3.905 -0.707) 3.968 2.115 ( 0.000 1.679 -3.863) 4.212 2.203 ( 0.000 -1.714 0.668) 1.840 2.216 ( 0.000 -1.598 -0.309) 1.627 2.242 ( 0.000 -5.795 0.853) 5.857 2.243 ( 0.000 -5.507 0.824) 5.568 2.549 ( 0.000 1.300 0.101) 1.304 2.552 ( 0.000 2.342 -0.272) 2.358 2.565 ( 0.000 2.143 0.004) 2.143 2.569 ( 0.000 0.693 -0.385) 0.793 3.042 ( 0.000 0.752 0.158) 0.769 3.048 ( 0.000 0.825 -0.288) 0.874 3.088 ( 0.000 0.978 2.249) 2.453 3.160 ( 0.000 -0.236 -3.999) 4.006 3.220 ( 0.000 -0.384 -0.073) 0.391 3.223 ( 0.000 -0.504 -0.518) 0.723 3.306 ( 0.000 -1.628 1.254) 2.055 3.324 ( 0.000 -2.539 0.135) 2.543 3.462 ( 0.000 -0.878 0.701) 1.124 3.475 ( 0.000 -1.172 -0.422) 1.245 3.514 ( 0.000 -1.318 0.482) 1.404 3.527 ( 0.000 -1.777 -0.592) 1.873 ======================= Grid point 40 (18/24) ======================= q-point: ( 0.33 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 2.979 5.143 0.536) 5.968 0.479 ( 0.681 3.612 -0.497) 3.709 0.499 ( 4.902 5.989 2.543) 8.146 0.530 ( 3.149 6.735 -0.737) 7.472 0.631 ( -1.053 4.145 -2.611) 5.011 0.646 ( -5.410 3.478 -1.133) 6.531 0.682 ( -4.841 5.708 0.281) 7.490 0.757 ( -5.369 6.645 -3.293) 9.155 0.859 ( -0.522 0.609 1.447) 1.654 0.874 ( 5.085 0.628 1.913) 5.469 0.880 ( -1.204 0.234 -0.809) 1.469 0.927 ( 2.846 2.586 0.567) 3.887 0.947 ( 0.722 3.178 -0.572) 3.309 0.976 ( 1.656 3.017 -3.025) 4.582 0.994 ( 0.587 5.977 3.212) 6.811 1.033 ( -0.664 2.604 1.048) 2.884 1.052 ( 0.643 2.172 0.226) 2.276 1.071 ( -2.054 1.649 0.466) 2.675 1.091 ( -1.287 2.803 0.501) 3.125 1.109 ( -0.935 5.971 0.058) 6.044 1.139 ( -2.676 3.152 -0.289) 4.145 1.154 ( 0.757 3.861 -3.148) 5.039 1.223 ( -2.146 2.634 1.735) 3.815 1.255 ( -1.436 5.035 0.195) 5.239 1.304 ( 0.737 0.530 0.636) 1.108 1.316 ( -1.288 2.062 0.284) 2.448 1.383 ( -3.653 1.315 1.076) 4.029 1.397 ( -1.529 3.156 -0.468) 3.538 1.453 ( 6.991 -2.778 0.810) 7.566 1.471 ( 4.354 -2.314 -0.155) 4.934 1.499 ( 0.166 3.359 1.103) 3.539 1.540 ( 1.905 3.948 -2.088) 4.856 1.549 ( -0.443 0.373 0.771) 0.964 1.594 ( -0.503 1.664 -1.870) 2.553 1.623 ( -4.774 -2.410 1.831) 5.652 1.660 ( -7.295 -0.999 -0.796) 7.406 1.702 ( 1.356 0.776 1.275) 2.017 1.731 ( 1.584 1.267 -1.386) 2.457 1.786 ( -0.281 -0.609 0.919) 1.138 1.820 ( -0.909 0.501 -0.417) 1.118 1.833 ( -0.481 1.363 0.008) 1.446 1.846 ( -2.049 0.210 -1.888) 2.794 1.906 ( -0.903 -0.131 1.514) 1.768 1.926 ( -1.805 -0.107 -0.247) 1.825 1.999 ( 1.716 2.052 1.349) 2.996 2.010 ( 0.753 1.749 0.835) 2.080 2.025 ( 1.829 2.550 -0.828) 3.245 2.041 ( -0.666 1.198 -0.563) 1.482 2.070 ( 0.500 0.809 -0.626) 1.139 2.075 ( 2.102 -0.620 -0.484) 2.245 2.109 ( -0.446 -1.546 1.081) 1.938 2.121 ( 0.961 -2.275 0.362) 2.496 2.194 ( 0.591 -2.744 -0.200) 2.814 2.196 ( 1.343 -2.924 -0.539) 3.262 2.231 ( -1.379 -3.989 1.377) 4.440 2.256 ( -1.251 -5.071 -0.612) 5.259 2.547 ( -0.077 1.877 0.099) 1.881 2.548 ( -0.180 2.028 0.000) 2.036 2.569 ( 0.256 1.589 -0.121) 1.614 2.572 ( 0.040 1.008 -0.425) 1.095 3.049 ( 0.657 0.839 0.482) 1.169 3.062 ( 0.885 0.836 -0.380) 1.275 3.075 ( -0.602 1.090 1.173) 1.710 3.114 ( -2.724 0.707 -1.940) 3.418 3.232 ( 0.818 -0.433 -0.042) 0.926 3.238 ( 0.695 -0.423 -0.602) 1.012 3.279 ( -1.310 -0.920 0.791) 1.786 3.288 ( -1.886 -1.187 0.157) 2.234 3.470 ( 0.419 -0.986 0.627) 1.241 3.481 ( -0.442 -1.199 -0.228) 1.298 3.527 ( 0.892 -2.013 -0.185) 2.210 3.532 ( 0.315 -1.831 -0.501) 1.925 ======================= Grid point 42 (19/24) ======================= q-point: ( 0.00 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( 0.000 5.045 -0.756) 5.102 0.558 ( 0.000 6.555 -4.229) 7.801 0.583 ( 0.000 7.910 3.712) 8.737 0.667 ( 0.000 8.684 -3.643) 9.417 0.677 ( 0.000 1.572 4.071) 4.364 0.785 ( 0.000 2.491 5.362) 5.913 0.793 ( 0.000 0.535 2.485) 2.542 0.799 ( 0.000 1.267 -5.822) 5.958 0.899 ( 0.000 -0.624 -0.132) 0.638 0.902 ( 0.000 5.411 -0.084) 5.412 0.931 ( 0.000 3.507 -3.494) 4.951 0.981 ( 0.000 -1.415 -4.076) 4.315 0.990 ( 0.000 -3.280 -1.229) 3.503 0.999 ( 0.000 -1.216 -3.386) 3.598 1.080 ( 0.000 -0.046 1.976) 1.976 1.096 ( 0.000 1.300 2.311) 2.651 1.110 ( 0.000 1.256 2.733) 3.007 1.113 ( 0.000 4.033 3.279) 5.198 1.157 ( 0.000 4.962 -1.715) 5.250 1.183 ( 0.000 0.761 -2.637) 2.745 1.197 ( 0.000 4.429 3.331) 5.542 1.199 ( 0.000 -3.584 0.331) 3.599 1.239 ( 0.000 6.350 -0.333) 6.358 1.244 ( 0.000 -0.955 -3.052) 3.198 1.350 ( 0.000 6.311 4.303) 7.638 1.400 ( 0.000 3.809 -1.066) 3.955 1.437 ( 0.000 -2.873 3.252) 4.340 1.441 ( 0.000 -0.243 3.612) 3.620 1.465 ( 0.000 2.214 -0.629) 2.302 1.501 ( 0.000 0.274 2.961) 2.974 1.515 ( 0.000 0.665 -0.120) 0.675 1.551 ( 0.000 2.947 2.140) 3.641 1.569 ( 0.000 -1.915 0.441) 1.965 1.576 ( 0.000 2.584 -4.005) 4.767 1.603 ( 0.000 1.539 -4.086) 4.366 1.660 ( 0.000 -3.294 -4.719) 5.755 1.767 ( 0.000 0.386 2.049) 2.085 1.810 ( 0.000 1.886 -1.312) 2.297 1.827 ( 0.000 1.582 0.531) 1.668 1.838 ( 0.000 -2.177 -0.075) 2.178 1.856 ( 0.000 -1.424 1.125) 1.814 1.872 ( 0.000 -0.336 -0.329) 0.470 1.877 ( 0.000 -1.490 -0.099) 1.493 1.890 ( 0.000 -3.026 -1.190) 3.252 1.951 ( 0.000 -0.885 0.562) 1.048 1.965 ( 0.000 -1.484 -0.358) 1.527 2.007 ( 0.000 -0.615 2.684) 2.753 2.037 ( 0.000 0.990 -0.299) 1.034 2.053 ( 0.000 0.690 0.195) 0.717 2.057 ( 0.000 0.113 -0.103) 0.153 2.102 ( 0.000 2.791 0.901) 2.933 2.131 ( 0.000 0.056 -0.259) 0.265 2.151 ( 0.000 -2.937 -0.199) 2.943 2.162 ( 0.000 -1.661 -1.950) 2.562 2.182 ( 0.000 -0.431 0.924) 1.020 2.199 ( 0.000 -0.456 -0.494) 0.672 2.612 ( 0.000 4.949 0.526) 4.977 2.626 ( 0.000 4.852 -0.655) 4.896 2.630 ( 0.000 5.102 0.305) 5.111 2.637 ( 0.000 4.919 -0.242) 4.925 3.039 ( 0.000 -1.006 0.070) 1.008 3.043 ( 0.000 -1.086 -0.268) 1.118 3.084 ( 0.000 -1.109 1.807) 2.120 3.135 ( 0.000 -1.952 -2.465) 3.145 3.201 ( 0.000 -1.807 -0.155) 1.813 3.204 ( 0.000 -1.420 -0.255) 1.442 3.263 ( 0.000 -2.650 0.545) 2.705 3.266 ( 0.000 -3.177 0.488) 3.214 3.448 ( 0.000 -0.459 0.268) 0.531 3.453 ( 0.000 -0.874 -0.194) 0.896 3.487 ( 0.000 -1.319 0.233) 1.340 3.493 ( 0.000 -1.509 -0.281) 1.535 ======================= Grid point 43 (20/24) ======================= q-point: ( 0.33 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 1.787 5.748 0.422) 6.034 0.575 ( -0.515 5.726 0.290) 5.756 0.631 ( 1.410 5.270 0.899) 5.528 0.656 ( 3.557 4.878 -1.162) 6.148 0.726 ( -0.936 4.986 3.470) 6.147 0.737 ( -0.463 3.872 -2.642) 4.710 0.793 ( 2.788 6.077 -2.492) 7.135 0.831 ( -0.720 0.324 -1.599) 1.783 0.871 ( -1.208 0.123 -0.658) 1.381 0.896 ( -1.858 1.701 -0.225) 2.529 0.925 ( -3.042 4.360 -1.194) 5.449 0.947 ( -0.947 0.001 -2.231) 2.424 1.006 ( 1.721 0.611 2.354) 2.979 1.039 ( -0.197 4.760 -1.498) 4.994 1.044 ( 1.361 1.972 -0.141) 2.400 1.052 ( 1.727 0.474 1.702) 2.471 1.082 ( -0.211 1.362 -0.362) 1.425 1.114 ( 0.268 1.608 -0.269) 1.653 1.161 ( -1.543 4.053 1.380) 4.551 1.198 ( 0.985 2.704 -0.649) 2.950 1.241 ( 0.873 0.817 0.833) 1.457 1.246 ( 2.570 3.560 2.025) 4.835 1.278 ( -2.015 2.976 0.008) 3.594 1.285 ( -2.357 -0.445 -1.421) 2.788 1.305 ( 0.610 -2.042 1.150) 2.422 1.317 ( -2.198 0.300 0.395) 2.253 1.419 ( -0.373 -0.394 2.748) 2.801 1.436 ( 4.091 1.294 4.098) 5.934 1.456 ( -3.248 -0.077 1.045) 3.413 1.493 ( 3.522 6.616 -0.445) 7.509 1.520 ( 1.645 -0.203 -0.582) 1.757 1.562 ( -2.061 -1.467 -2.271) 3.399 1.580 ( 0.028 1.027 1.499) 1.818 1.614 ( -1.667 4.041 0.419) 4.391 1.630 ( -4.399 -1.667 -2.161) 5.177 1.633 ( -0.763 2.019 -1.639) 2.710 1.712 ( 3.381 -0.405 0.024) 3.405 1.741 ( 0.592 0.118 -2.672) 2.739 1.807 ( -2.577 0.660 -0.027) 2.661 1.816 ( -1.097 0.661 -0.051) 1.281 1.851 ( 0.220 0.573 0.249) 0.662 1.865 ( -1.469 0.114 -1.800) 2.326 1.885 ( 0.162 -1.664 0.582) 1.770 1.897 ( -0.903 -1.989 -0.225) 2.196 2.021 ( 3.299 -0.174 2.196) 3.967 2.024 ( 1.752 -0.402 2.613) 3.172 2.057 ( 1.487 0.221 0.188) 1.515 2.061 ( 2.779 -0.311 -0.250) 2.808 2.065 ( 1.189 1.029 -0.368) 1.616 2.077 ( 1.803 -0.169 -0.364) 1.847 2.100 ( -1.052 0.787 -0.501) 1.406 2.104 ( -1.275 0.848 -0.472) 1.602 2.135 ( 0.308 -1.346 0.695) 1.546 2.154 ( 0.165 -1.812 -0.825) 1.998 2.183 ( -1.269 -0.922 0.122) 1.573 2.191 ( -0.976 -1.360 -0.594) 1.776 2.616 ( 0.305 5.096 0.449) 5.124 2.623 ( -0.266 5.279 0.118) 5.287 2.632 ( 0.162 4.683 -0.301) 4.695 2.636 ( -0.139 4.807 -0.338) 4.820 3.047 ( 0.735 -0.930 0.399) 1.251 3.058 ( 0.875 -1.009 -0.363) 1.384 3.074 ( -0.467 -1.007 1.001) 1.495 3.104 ( -2.003 -1.367 -1.436) 2.819 3.214 ( 0.884 -1.625 0.059) 1.851 3.219 ( 0.744 -1.590 -0.422) 1.805 3.248 ( -0.815 -2.256 0.519) 2.454 3.253 ( -0.934 -2.363 0.130) 2.544 3.454 ( 0.416 -0.529 0.412) 0.789 3.461 ( 0.016 -0.719 -0.151) 0.735 3.491 ( 0.558 -1.465 0.091) 1.570 3.498 ( 0.170 -1.436 -0.417) 1.505 ======================= Grid point 45 (21/24) ======================= q-point: ( 0.00 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 0.000 4.774 0.669) 4.821 0.653 ( 0.000 2.495 -3.237) 4.087 0.713 ( 0.000 0.435 4.840) 4.859 0.742 ( 0.000 6.348 4.277) 7.655 0.779 ( 0.000 -0.586 0.294) 0.656 0.813 ( 0.000 1.204 -1.788) 2.156 0.821 ( 0.000 -2.349 0.088) 2.351 0.839 ( 0.000 2.936 0.436) 2.968 0.869 ( 0.000 4.865 0.922) 4.951 0.902 ( 0.000 -1.763 -4.240) 4.592 0.958 ( 0.000 0.661 -0.297) 0.724 0.971 ( 0.000 -0.555 -1.445) 1.548 1.001 ( 0.000 2.113 -1.262) 2.461 1.028 ( 0.000 5.665 -3.295) 6.554 1.075 ( 0.000 -0.676 1.826) 1.947 1.100 ( 0.000 -0.765 -0.448) 0.887 1.119 ( 0.000 -1.995 -1.576) 2.542 1.140 ( 0.000 0.189 -1.630) 1.641 1.160 ( 0.000 -0.485 2.105) 2.160 1.209 ( 0.000 -0.590 -0.725) 0.935 1.229 ( 0.000 0.806 1.036) 1.312 1.258 ( 0.000 4.260 -0.598) 4.302 1.299 ( 0.000 -3.830 3.208) 4.996 1.332 ( 0.000 4.125 0.236) 4.132 1.345 ( 0.000 -2.713 0.926) 2.867 1.362 ( 0.000 2.006 0.200) 2.016 1.418 ( 0.000 3.957 2.847) 4.875 1.469 ( 0.000 0.679 2.457) 2.550 1.479 ( 0.000 -1.127 1.038) 1.532 1.530 ( 0.000 -5.096 -6.033) 7.898 1.537 ( 0.000 -1.333 0.844) 1.578 1.567 ( 0.000 0.202 -2.175) 2.184 1.586 ( 0.000 2.358 0.324) 2.380 1.620 ( 0.000 7.304 2.602) 7.753 1.621 ( 0.000 -1.488 -2.427) 2.847 1.683 ( 0.000 7.024 -2.335) 7.402 1.716 ( 0.000 -2.857 1.077) 3.053 1.724 ( 0.000 -5.280 0.068) 5.280 1.766 ( 0.000 -5.147 1.184) 5.281 1.768 ( 0.000 -5.352 1.219) 5.489 1.885 ( 0.000 2.417 0.692) 2.514 1.902 ( 0.000 1.982 -0.763) 2.124 1.917 ( 0.000 3.037 -1.313) 3.308 1.918 ( 0.000 0.948 -1.033) 1.402 1.928 ( 0.000 -2.688 2.341) 3.565 1.949 ( 0.000 2.428 0.003) 2.428 1.996 ( 0.000 1.003 1.176) 1.545 2.033 ( 0.000 -1.994 -1.477) 2.482 2.057 ( 0.000 -0.317 0.041) 0.319 2.058 ( 0.000 -0.198 -0.060) 0.207 2.107 ( 0.000 -1.927 -0.133) 1.931 2.113 ( 0.000 -1.552 -0.637) 1.678 2.158 ( 0.000 2.227 0.365) 2.256 2.163 ( 0.000 1.082 -0.200) 1.101 2.183 ( 0.000 0.312 0.698) 0.765 2.197 ( 0.000 0.084 -0.433) 0.441 2.741 ( 0.000 7.023 0.183) 7.025 2.747 ( 0.000 6.495 -0.299) 6.502 2.759 ( 0.000 6.498 0.176) 6.500 2.761 ( 0.000 7.006 -0.032) 7.006 3.004 ( 0.000 -2.394 0.231) 2.405 3.011 ( 0.000 -2.141 -0.299) 2.162 3.047 ( 0.000 -2.565 1.114) 2.797 3.078 ( 0.000 -3.773 -1.547) 4.078 3.157 ( 0.000 -1.913 0.277) 1.933 3.164 ( 0.000 -2.076 -0.296) 2.097 3.195 ( 0.000 -3.442 0.401) 3.466 3.198 ( 0.000 -3.317 0.061) 3.318 3.442 ( 0.000 -0.236 0.048) 0.241 3.443 ( 0.000 0.002 -0.077) 0.078 3.462 ( 0.000 -0.994 0.193) 1.012 3.467 ( 0.000 -1.017 -0.180) 1.032 ======================= Grid point 46 (22/24) ======================= q-point: ( 0.33 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 2.163 4.304 1.539) 5.057 0.696 ( -1.921 4.956 2.118) 5.722 0.713 ( 2.968 2.712 -3.121) 5.090 0.731 ( 1.270 3.519 1.555) 4.051 0.781 ( -0.835 3.015 3.655) 4.811 0.821 ( -2.318 -0.686 -0.678) 2.511 0.853 ( 2.349 1.412 -1.608) 3.178 0.862 ( 1.108 -0.270 -1.767) 2.103 0.890 ( 2.556 3.066 -0.499) 4.023 0.923 ( 1.132 1.589 -2.480) 3.156 0.956 ( -1.133 1.204 0.941) 1.902 0.981 ( 0.742 0.847 -2.033) 2.324 1.020 ( 2.674 0.668 1.520) 3.148 1.062 ( -0.773 0.938 0.768) 1.438 1.089 ( 1.342 -0.058 -0.167) 1.354 1.107 ( 2.140 1.263 0.335) 2.508 1.117 ( 3.541 2.038 -1.491) 4.350 1.142 ( -3.507 1.578 -1.488) 4.123 1.184 ( 2.257 -0.263 0.462) 2.319 1.208 ( 0.017 -3.381 -0.563) 3.428 1.220 ( -0.624 -0.362 0.191) 0.746 1.232 ( 0.001 -0.362 -0.678) 0.769 1.307 ( -0.877 2.925 1.926) 3.610 1.330 ( 1.837 2.982 1.468) 3.797 1.342 ( 1.377 1.973 2.263) 3.303 1.397 ( -2.741 2.117 -1.943) 3.971 1.411 ( -1.814 0.701 1.563) 2.496 1.433 ( -3.343 0.328 1.770) 3.797 1.435 ( -1.022 2.686 1.905) 3.448 1.460 ( -3.000 -1.939 -0.434) 3.598 1.517 ( 0.354 -2.446 -2.611) 3.595 1.532 ( -0.930 -4.733 -3.533) 5.979 1.648 ( 2.983 -3.317 0.157) 4.464 1.665 ( 3.233 5.974 1.347) 6.925 1.668 ( 1.388 -0.883 -0.583) 1.745 1.691 ( 0.642 1.664 -0.361) 1.819 1.718 ( 0.238 3.902 0.623) 3.959 1.733 ( -0.473 2.604 -0.694) 2.736 1.754 ( 0.547 -4.161 2.224) 4.750 1.789 ( -0.011 -4.790 -0.581) 4.825 1.852 ( -1.565 2.174 0.476) 2.721 1.874 ( -1.691 0.987 0.484) 2.017 1.882 ( 0.122 2.298 -1.155) 2.575 1.913 ( -1.047 1.532 -2.104) 2.805 1.989 ( 2.347 -2.684 3.091) 4.719 2.012 ( 1.223 -0.995 1.750) 2.355 2.044 ( 3.133 -1.559 -1.246) 3.714 2.056 ( 1.075 -2.415 -1.767) 3.180 2.069 ( 2.031 0.964 0.168) 2.254 2.076 ( 2.011 0.833 -0.374) 2.209 2.118 ( -0.204 0.274 0.201) 0.397 2.127 ( 0.486 0.030 -0.351) 0.600 2.137 ( -0.172 0.667 0.197) 0.716 2.144 ( -1.243 1.865 -0.183) 2.249 2.171 ( -1.397 -0.346 0.615) 1.565 2.183 ( -1.339 -0.037 -0.394) 1.396 2.747 ( 0.426 7.049 0.131) 7.063 2.750 ( 0.278 6.522 -0.182) 6.530 2.756 ( -0.271 6.705 0.080) 6.711 2.757 ( -0.306 6.853 -0.004) 6.860 3.014 ( 0.764 -2.372 0.428) 2.529 3.025 ( 0.816 -2.306 -0.412) 2.481 3.037 ( -0.429 -2.569 0.732) 2.705 3.060 ( -1.324 -3.134 -1.078) 3.569 3.169 ( 0.816 -2.179 0.250) 2.340 3.175 ( 0.611 -2.267 -0.281) 2.365 3.190 ( -0.352 -2.972 0.352) 3.014 3.194 ( -0.408 -2.987 -0.037) 3.015 3.449 ( 0.396 0.071 0.164) 0.435 3.452 ( 0.352 -0.157 -0.051) 0.388 3.467 ( 0.497 -0.882 0.152) 1.024 3.473 ( 0.221 -0.990 -0.302) 1.058 ======================= Grid point 48 (23/24) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 0.000 -0.344 0.324) 0.473 0.680 ( 0.000 0.344 0.324) 0.473 0.735 ( 0.000 -4.789 -1.161) 4.928 0.735 ( 0.000 4.789 -1.161) 4.928 0.765 ( 0.000 -0.214 0.344) 0.405 0.765 ( 0.000 0.214 0.344) 0.405 0.853 ( 0.000 -1.530 0.329) 1.565 0.853 ( 0.000 1.530 0.329) 1.565 0.951 ( 0.000 -0.880 2.235) 2.402 0.951 ( 0.000 0.880 2.235) 2.402 0.982 ( 0.000 -3.035 1.259) 3.286 0.982 ( 0.000 3.035 1.259) 3.286 1.046 ( 0.000 -4.940 3.677) 6.158 1.046 ( 0.000 4.940 3.677) 6.158 1.071 ( 0.000 -2.980 -1.678) 3.420 1.071 ( 0.000 2.980 -1.678) 3.420 1.105 ( 0.000 -0.027 -3.456) 3.456 1.105 ( 0.000 0.027 -3.456) 3.456 1.179 ( 0.000 -2.556 -2.855) 3.832 1.179 ( 0.000 2.556 -2.855) 3.832 1.236 ( 0.000 -2.399 -0.449) 2.440 1.236 ( 0.000 2.399 -0.449) 2.440 1.301 ( 0.000 -2.024 1.663) 2.620 1.301 ( 0.000 2.024 1.663) 2.620 1.395 ( 0.000 -1.962 -4.031) 4.483 1.395 ( 0.000 1.962 -4.031) 4.483 1.452 ( 0.000 -2.298 3.685) 4.343 1.452 ( 0.000 2.298 3.685) 4.343 1.526 ( 0.000 -0.036 0.491) 0.493 1.526 ( 0.000 0.036 0.491) 0.493 1.549 ( 0.000 -4.203 -0.174) 4.207 1.549 ( 0.000 4.203 -0.174) 4.207 1.575 ( 0.000 -1.069 -2.106) 2.362 1.575 ( 0.000 1.069 -2.106) 2.362 1.649 ( 0.000 -0.401 0.172) 0.436 1.649 ( 0.000 0.401 0.172) 0.436 1.688 ( 0.000 -0.123 1.369) 1.374 1.688 ( 0.000 0.123 1.369) 1.374 1.794 ( 0.000 -5.117 2.455) 5.675 1.794 ( 0.000 5.117 2.455) 5.675 1.871 ( 0.000 -3.820 -0.098) 3.821 1.871 ( 0.000 3.820 -0.098) 3.821 1.929 ( 0.000 -0.011 0.389) 0.390 1.929 ( 0.000 0.011 0.389) 0.390 1.958 ( 0.000 -2.229 -1.987) 2.986 1.958 ( 0.000 2.229 -1.987) 2.986 2.026 ( 0.000 -0.966 0.008) 0.966 2.026 ( 0.000 0.966 0.008) 0.966 2.064 ( 0.000 -1.581 -0.076) 1.582 2.064 ( 0.000 1.581 -0.076) 1.582 2.069 ( 0.000 -2.529 -0.526) 2.583 2.069 ( 0.000 2.529 -0.526) 2.583 2.178 ( 0.000 -0.143 0.778) 0.791 2.178 ( 0.000 0.144 0.778) 0.791 2.194 ( 0.000 -0.522 -0.326) 0.615 2.194 ( 0.000 0.522 -0.326) 0.615 2.841 ( 0.000 -0.040 0.005) 0.040 2.841 ( 0.000 0.040 0.005) 0.040 2.861 ( 0.000 -0.592 0.045) 0.593 2.861 ( 0.000 0.592 0.045) 0.593 2.960 ( 0.000 -0.708 -0.066) 0.712 2.960 ( 0.000 0.708 -0.066) 0.712 3.007 ( 0.000 -0.930 -0.040) 0.931 3.007 ( 0.000 0.930 -0.040) 0.931 3.139 ( 0.000 -0.181 -0.035) 0.185 3.139 ( 0.000 0.181 -0.035) 0.185 3.154 ( 0.000 -0.197 0.081) 0.213 3.154 ( 0.000 0.197 0.081) 0.213 3.443 ( 0.000 -0.250 -0.004) 0.250 3.443 ( 0.000 0.250 -0.004) 0.250 3.452 ( 0.000 -0.294 -0.006) 0.294 3.452 ( 0.000 0.294 -0.006) 0.294 ======================= Grid point 50 (24/24) ======================= q-point: ( 0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 8.58e-05 8.58e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 2.785 -2.088 1.815) 3.926 0.720 ( 2.785 2.088 1.815) 3.926 0.768 ( 2.138 -1.870 -0.110) 2.843 0.768 ( 2.138 1.870 -0.110) 2.843 0.804 ( -0.320 -2.195 2.545) 3.376 0.804 ( -0.320 2.195 2.545) 3.376 0.867 ( -1.580 -1.083 -1.556) 2.467 0.867 ( -1.580 1.083 -1.556) 2.467 0.925 ( 0.700 -0.584 0.224) 0.939 0.925 ( 0.700 0.584 0.224) 0.939 0.976 ( -2.847 -2.980 -2.843) 5.007 0.976 ( -2.847 2.980 -2.843) 5.007 1.040 ( 6.843 -1.040 -1.033) 6.998 1.040 ( 6.843 1.040 -1.033) 6.998 1.103 ( 2.632 -3.567 0.542) 4.466 1.103 ( 2.632 3.567 0.542) 4.466 1.161 ( -1.418 -1.632 0.227) 2.174 1.161 ( -1.418 1.632 0.227) 2.174 1.182 ( -1.771 -1.908 -0.321) 2.623 1.182 ( -1.771 1.908 -0.321) 2.623 1.222 ( 3.850 -1.189 1.297) 4.233 1.222 ( 3.850 1.189 1.297) 4.233 1.326 ( -0.888 -2.788 2.034) 3.563 1.326 ( -0.888 2.788 2.034) 3.563 1.386 ( -0.418 -4.426 -2.537) 5.119 1.386 ( -0.418 4.426 -2.537) 5.119 1.428 ( -3.821 -2.946 -1.767) 5.138 1.428 ( -3.821 2.946 -1.767) 5.138 1.491 ( -0.278 -3.927 0.694) 3.997 1.491 ( -0.278 3.927 0.694) 3.997 1.524 ( -1.729 -2.348 -0.228) 2.925 1.524 ( -1.729 2.348 -0.228) 2.925 1.590 ( 3.377 -1.483 0.309) 3.702 1.590 ( 3.377 1.483 0.309) 3.702 1.652 ( -1.458 -2.111 0.473) 2.608 1.652 ( -1.458 2.111 0.473) 2.608 1.749 ( 3.793 -0.963 0.215) 3.919 1.749 ( 3.793 0.963 0.215) 3.919 1.800 ( -0.466 -1.004 0.550) 1.236 1.800 ( -0.466 1.004 0.550) 1.236 1.880 ( 1.057 -2.021 1.866) 2.947 1.880 ( 1.057 2.021 1.866) 2.947 1.925 ( -1.783 -2.554 0.038) 3.115 1.925 ( -1.783 2.554 0.038) 3.115 1.982 ( 1.762 -3.167 -1.653) 3.983 1.982 ( 1.762 3.167 -1.653) 3.983 2.003 ( -0.341 -1.856 -0.489) 1.950 2.003 ( -0.341 1.856 -0.489) 1.950 2.094 ( 2.395 -0.401 -0.042) 2.428 2.094 ( 2.395 0.401 -0.042) 2.428 2.114 ( 2.277 -0.447 -0.237) 2.332 2.114 ( 2.277 0.447 -0.237) 2.332 2.160 ( -1.470 -0.874 0.900) 1.933 2.160 ( -1.470 0.874 0.900) 1.933 2.175 ( -1.670 -0.910 -0.427) 1.949 2.175 ( -1.670 0.910 -0.427) 1.950 2.847 ( 0.445 -0.179 0.012) 0.480 2.847 ( 0.445 0.179 0.012) 0.480 2.857 ( -0.329 -0.458 0.036) 0.565 2.857 ( -0.329 0.458 0.036) 0.565 2.972 ( 0.904 -0.789 -0.063) 1.202 2.972 ( 0.904 0.789 -0.063) 1.202 2.995 ( -0.926 -0.889 -0.052) 1.285 2.995 ( -0.926 0.889 -0.052) 1.285 3.147 ( 0.534 -0.227 -0.002) 0.580 3.147 ( 0.534 0.227 -0.002) 0.580 3.155 ( -0.072 -0.215 0.056) 0.233 3.155 ( -0.072 0.215 0.056) 0.233 3.453 ( 0.588 -0.169 -0.007) 0.612 3.453 ( 0.588 0.169 -0.007) 0.612 3.458 ( 0.240 -0.377 -0.009) 0.447 3.458 ( 0.240 0.377 -0.009) 0.447 =================== 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 3/6480 10.0 3.024 4.815 3.140 0.000 0.000 0.000 3/6480 20.0 0.979 1.630 0.920 0.000 0.000 0.000 3/6480 30.0 0.606 1.019 0.527 0.000 0.000 0.000 3/6480 40.0 0.447 0.761 0.374 0.000 0.000 0.000 3/6480 50.0 0.357 0.613 0.291 0.000 0.000 0.000 3/6480 60.0 0.297 0.515 0.239 0.000 0.000 0.000 3/6480 70.0 0.255 0.444 0.204 0.000 0.000 0.000 3/6480 80.0 0.223 0.390 0.177 0.000 0.000 0.000 3/6480 90.0 0.198 0.348 0.157 0.000 0.000 0.000 3/6480 100.0 0.179 0.314 0.141 0.000 0.000 0.000 3/6480 110.0 0.162 0.286 0.128 0.000 0.000 0.000 3/6480 120.0 0.149 0.263 0.117 0.000 0.000 0.000 3/6480 130.0 0.138 0.243 0.108 0.000 0.000 0.000 3/6480 140.0 0.128 0.226 0.100 0.000 0.000 0.000 3/6480 150.0 0.119 0.211 0.093 0.000 0.000 0.000 3/6480 160.0 0.112 0.198 0.088 0.000 0.000 0.000 3/6480 170.0 0.105 0.187 0.082 0.000 0.000 0.000 3/6480 180.0 0.099 0.176 0.078 0.000 0.000 0.000 3/6480 190.0 0.094 0.167 0.074 0.000 0.000 0.000 3/6480 200.0 0.090 0.159 0.070 0.000 0.000 0.000 3/6480 210.0 0.085 0.151 0.067 0.000 0.000 0.000 3/6480 220.0 0.081 0.145 0.064 0.000 0.000 0.000 3/6480 230.0 0.078 0.138 0.061 0.000 0.000 0.000 3/6480 240.0 0.075 0.133 0.058 0.000 0.000 0.000 3/6480 250.0 0.072 0.127 0.056 0.000 0.000 0.000 3/6480 260.0 0.069 0.122 0.054 0.000 0.000 0.000 3/6480 270.0 0.066 0.118 0.052 0.000 0.000 0.000 3/6480 280.0 0.064 0.114 0.050 0.000 0.000 0.000 3/6480 290.0 0.062 0.110 0.048 0.000 0.000 0.000 3/6480 300.0 0.060 0.106 0.047 0.000 0.000 0.000 3/6480 310.0 0.058 0.103 0.045 0.000 0.000 0.000 3/6480 320.0 0.056 0.100 0.044 0.000 0.000 0.000 3/6480 330.0 0.054 0.097 0.042 0.000 0.000 0.000 3/6480 340.0 0.053 0.094 0.041 0.000 0.000 0.000 3/6480 350.0 0.051 0.091 0.040 0.000 0.000 0.000 3/6480 360.0 0.050 0.089 0.039 0.000 0.000 0.000 3/6480 370.0 0.048 0.086 0.038 0.000 0.000 0.000 3/6480 380.0 0.047 0.084 0.037 0.000 0.000 0.000 3/6480 390.0 0.046 0.082 0.036 0.000 0.000 0.000 3/6480 400.0 0.045 0.080 0.035 0.000 0.000 0.000 3/6480 410.0 0.044 0.078 0.034 0.000 0.000 0.000 3/6480 420.0 0.043 0.076 0.033 0.000 0.000 0.000 3/6480 430.0 0.042 0.074 0.032 0.000 0.000 0.000 3/6480 440.0 0.041 0.072 0.032 0.000 0.000 0.000 3/6480 450.0 0.040 0.071 0.031 0.000 0.000 0.000 3/6480 460.0 0.039 0.069 0.030 0.000 0.000 0.000 3/6480 470.0 0.038 0.068 0.030 0.000 0.000 0.000 3/6480 480.0 0.037 0.066 0.029 0.000 0.000 0.000 3/6480 490.0 0.037 0.065 0.029 0.000 0.000 0.000 3/6480 500.0 0.036 0.064 0.028 0.000 0.000 0.000 3/6480 510.0 0.035 0.063 0.027 0.000 0.000 0.000 3/6480 520.0 0.034 0.061 0.027 0.000 0.000 0.000 3/6480 530.0 0.034 0.060 0.026 0.000 0.000 0.000 3/6480 540.0 0.033 0.059 0.026 0.000 0.000 0.000 3/6480 550.0 0.033 0.058 0.025 0.000 0.000 0.000 3/6480 560.0 0.032 0.057 0.025 0.000 0.000 0.000 3/6480 570.0 0.031 0.056 0.024 0.000 0.000 0.000 3/6480 580.0 0.031 0.055 0.024 0.000 0.000 0.000 3/6480 590.0 0.030 0.054 0.024 0.000 0.000 0.000 3/6480 600.0 0.030 0.053 0.023 0.000 0.000 0.000 3/6480 610.0 0.029 0.052 0.023 0.000 0.000 0.000 3/6480 620.0 0.029 0.051 0.023 0.000 0.000 0.000 3/6480 630.0 0.028 0.051 0.022 0.000 0.000 0.000 3/6480 640.0 0.028 0.050 0.022 0.000 0.000 0.000 3/6480 650.0 0.028 0.049 0.021 0.000 0.000 0.000 3/6480 660.0 0.027 0.048 0.021 0.000 0.000 0.000 3/6480 670.0 0.027 0.048 0.021 0.000 0.000 0.000 3/6480 680.0 0.026 0.047 0.021 0.000 0.000 0.000 3/6480 690.0 0.026 0.046 0.020 0.000 0.000 0.000 3/6480 700.0 0.026 0.046 0.020 0.000 0.000 0.000 3/6480 710.0 0.025 0.045 0.020 0.000 0.000 0.000 3/6480 720.0 0.025 0.044 0.019 0.000 0.000 0.000 3/6480 730.0 0.025 0.044 0.019 0.000 0.000 0.000 3/6480 740.0 0.024 0.043 0.019 0.000 0.000 0.000 3/6480 750.0 0.024 0.043 0.019 0.000 0.000 0.000 3/6480 760.0 0.024 0.042 0.018 0.000 0.000 0.000 3/6480 770.0 0.023 0.041 0.018 0.000 0.000 0.000 3/6480 780.0 0.023 0.041 0.018 0.000 0.000 0.000 3/6480 790.0 0.023 0.040 0.018 0.000 0.000 0.000 3/6480 800.0 0.022 0.040 0.017 0.000 0.000 0.000 3/6480 810.0 0.022 0.039 0.017 0.000 0.000 0.000 3/6480 820.0 0.022 0.039 0.017 0.000 0.000 0.000 3/6480 830.0 0.022 0.038 0.017 0.000 0.000 0.000 3/6480 840.0 0.021 0.038 0.017 0.000 0.000 0.000 3/6480 850.0 0.021 0.038 0.016 0.000 0.000 0.000 3/6480 860.0 0.021 0.037 0.016 0.000 0.000 0.000 3/6480 870.0 0.021 0.037 0.016 0.000 0.000 0.000 3/6480 880.0 0.020 0.036 0.016 0.000 0.000 0.000 3/6480 890.0 0.020 0.036 0.016 0.000 0.000 0.000 3/6480 900.0 0.020 0.035 0.016 0.000 0.000 0.000 3/6480 910.0 0.020 0.035 0.015 0.000 0.000 0.000 3/6480 920.0 0.019 0.035 0.015 0.000 0.000 0.000 3/6480 930.0 0.019 0.034 0.015 0.000 0.000 0.000 3/6480 940.0 0.019 0.034 0.015 0.000 0.000 0.000 3/6480 950.0 0.019 0.034 0.015 0.000 0.000 0.000 3/6480 960.0 0.019 0.033 0.015 0.000 0.000 0.000 3/6480 970.0 0.018 0.033 0.014 0.000 0.000 0.000 3/6480 980.0 0.018 0.033 0.014 0.000 0.000 0.000 3/6480 990.0 0.018 0.032 0.014 0.000 0.000 0.000 3/6480 1000.0 0.018 0.032 0.014 0.000 0.000 0.000 3/6480 Thermal conductivity related properties were written into "kappa-m3103.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:06:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|