----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 12:29:34]------------------------- 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: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pn-3 (201) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.525411230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.525411230000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.525411230000000 Atomic positions (fractional): *1 Na 0.25000000000000 0.25000000000000 0.75000000000000 22.990 2 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 3 Na 0.75000000000000 0.25000000000000 0.25000000000000 22.990 4 Na 0.25000000000000 0.75000000000000 0.25000000000000 22.990 *5 Bi 0.87320763311561 0.87320763311561 0.12679236688439 208.980 6 Bi 0.37320763311561 0.62679236688439 0.62679236688439 208.980 7 Bi 0.37320763311561 0.37320763311561 0.37320763311561 208.980 8 Bi 0.87320763311561 0.12679236688439 0.87320763311561 208.980 9 Bi 0.62679236688439 0.37320763311561 0.62679236688439 208.980 10 Bi 0.12679236688439 0.12679236688439 0.12679236688439 208.980 11 Bi 0.12679236688439 0.87320763311561 0.87320763311561 208.980 12 Bi 0.62679236688439 0.62679236688439 0.37320763311561 208.980 *13 Sb 0.50000000000000 0.83882821071064 0.00000000000000 121.760 14 Sb 0.00000000000000 0.33882821071064 0.50000000000000 121.760 15 Sb 0.33882821071064 0.50000000000000 0.00000000000000 121.760 16 Sb 0.50000000000000 0.00000000000000 0.66117178928936 121.760 17 Sb 0.66117178928936 0.50000000000000 0.00000000000000 121.760 18 Sb 0.16117178928936 0.00000000000000 0.50000000000000 121.760 19 Sb 0.00000000000000 0.66117178928936 0.50000000000000 121.760 20 Sb 0.50000000000000 0.00000000000000 0.33882821071064 121.760 21 Sb 0.00000000000000 0.50000000000000 0.16117178928936 121.760 22 Sb 0.00000000000000 0.50000000000000 0.83882821071064 121.760 23 Sb 0.83882821071064 0.00000000000000 0.50000000000000 121.760 24 Sb 0.50000000000000 0.16117178928936 0.00000000000000 121.760 *25 O 0.00000000000000 0.63821324747751 0.00000000000000 15.999 *26 O 0.83675690685441 0.21101354558839 0.50017611160299 15.999 27 O 0.71101354558839 0.99982388839701 0.33675690685441 15.999 28 O 0.50000000000000 0.86178675252249 0.50000000000000 15.999 29 O 0.00000000000000 0.00000000000000 0.63821324747751 15.999 30 O 0.66324309314559 0.71101354558839 0.00017611160299 15.999 31 O 0.28898645441161 0.99982388839701 0.66324309314559 15.999 32 O 0.86178675252249 0.50000000000000 0.50000000000000 15.999 33 O 0.78898645441161 0.50017611160299 0.16324309314559 15.999 34 O 0.50000000000000 0.50000000000000 0.13821324747751 15.999 35 O 0.21101354558839 0.50017611160299 0.83675690685441 15.999 36 O 0.99982388839701 0.66324309314559 0.28898645441161 15.999 37 O 0.63821324747751 0.00000000000000 0.00000000000000 15.999 38 O 0.83675690685441 0.78898645441161 0.49982388839701 15.999 *39 O 0.39675235354470 0.60324764645530 0.39675235354470 15.999 40 O 0.50000000000000 0.13821324747751 0.50000000000000 15.999 41 O 0.50017611160299 0.83675690685441 0.21101354558839 15.999 42 O 0.89675235354470 0.10324764645530 0.10324764645530 15.999 43 O 0.13821324747751 0.50000000000000 0.50000000000000 15.999 44 O 0.50000000000000 0.50000000000000 0.86178675252249 15.999 45 O 0.33675690685441 0.28898645441161 0.00017611160299 15.999 46 O 0.00017611160299 0.33675690685441 0.28898645441161 15.999 47 O 0.36178675252249 0.00000000000000 0.00000000000000 15.999 48 O 0.66324309314559 0.28898645441161 0.99982388839701 15.999 49 O 0.10324764645530 0.89675235354470 0.10324764645530 15.999 50 O 0.28898645441161 0.00017611160299 0.33675690685441 15.999 51 O 0.71101354558839 0.00017611160299 0.66324309314559 15.999 52 O 0.33675690685441 0.71101354558839 0.99982388839701 15.999 53 O 0.89675235354470 0.89675235354470 0.89675235354470 15.999 54 O 0.99982388839701 0.33675690685441 0.71101354558839 15.999 55 O 0.60324764645530 0.39675235354470 0.39675235354470 15.999 56 O 0.16324309314559 0.21101354558839 0.49982388839701 15.999 57 O 0.16324309314559 0.78898645441161 0.50017611160299 15.999 58 O 0.49982388839701 0.83675690685441 0.78898645441161 15.999 59 O 0.00000000000000 0.36178675252249 0.00000000000000 15.999 60 O 0.50017611160299 0.16324309314559 0.78898645441161 15.999 61 O 0.00017611160299 0.66324309314559 0.71101354558839 15.999 62 O 0.21101354558839 0.49982388839701 0.16324309314559 15.999 63 O 0.78898645441161 0.49982388839701 0.83675690685441 15.999 64 O 0.39675235354470 0.39675235354470 0.60324764645530 15.999 65 O 0.60324764645530 0.60324764645530 0.60324764645530 15.999 66 O 0.10324764645530 0.10324764645530 0.89675235354470 15.999 67 O 0.00000000000000 0.00000000000000 0.36178675252249 15.999 68 O 0.49982388839701 0.16324309314559 0.21101354558839 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.525411230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.525411230000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.525411230000000 Atomic positions (fractional): *1 Na 0.25000000000000 0.25000000000000 0.75000000000000 22.990 > 1 2 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 > 2 3 Na 0.75000000000000 0.25000000000000 0.25000000000000 22.990 > 3 4 Na 0.25000000000000 0.75000000000000 0.25000000000000 22.990 > 4 *5 Bi 0.87320763311561 0.87320763311561 0.12679236688439 208.980 > 5 6 Bi 0.37320763311561 0.62679236688439 0.62679236688439 208.980 > 6 7 Bi 0.37320763311561 0.37320763311561 0.37320763311561 208.980 > 7 8 Bi 0.87320763311561 0.12679236688439 0.87320763311561 208.980 > 8 9 Bi 0.62679236688439 0.37320763311561 0.62679236688439 208.980 > 9 10 Bi 0.12679236688439 0.12679236688439 0.12679236688439 208.980 > 10 11 Bi 0.12679236688439 0.87320763311561 0.87320763311561 208.980 > 11 12 Bi 0.62679236688439 0.62679236688439 0.37320763311561 208.980 > 12 *13 Sb 0.50000000000000 0.83882821071064 0.00000000000000 121.760 > 13 14 Sb 0.00000000000000 0.33882821071064 0.50000000000000 121.760 > 14 15 Sb 0.33882821071064 0.50000000000000 0.00000000000000 121.760 > 15 16 Sb 0.50000000000000 0.00000000000000 0.66117178928936 121.760 > 16 17 Sb 0.66117178928936 0.50000000000000 0.00000000000000 121.760 > 17 18 Sb 0.16117178928936 0.00000000000000 0.50000000000000 121.760 > 18 19 Sb 0.00000000000000 0.66117178928936 0.50000000000000 121.760 > 19 20 Sb 0.50000000000000 0.00000000000000 0.33882821071064 121.760 > 20 21 Sb 0.00000000000000 0.50000000000000 0.16117178928936 121.760 > 21 22 Sb 0.00000000000000 0.50000000000000 0.83882821071064 121.760 > 22 23 Sb 0.83882821071064 0.00000000000000 0.50000000000000 121.760 > 23 24 Sb 0.50000000000000 0.16117178928936 0.00000000000000 121.760 > 24 *25 O 0.00000000000000 0.63821324747751 0.00000000000000 15.999 > 25 *26 O 0.83675690685441 0.21101354558839 0.50017611160299 15.999 > 26 27 O 0.71101354558839 0.99982388839701 0.33675690685441 15.999 > 27 28 O 0.50000000000000 0.86178675252249 0.50000000000000 15.999 > 28 29 O 0.00000000000000 0.00000000000000 0.63821324747751 15.999 > 29 30 O 0.66324309314559 0.71101354558839 0.00017611160299 15.999 > 30 31 O 0.28898645441161 0.99982388839701 0.66324309314559 15.999 > 31 32 O 0.86178675252249 0.50000000000000 0.50000000000000 15.999 > 32 33 O 0.78898645441161 0.50017611160299 0.16324309314559 15.999 > 33 34 O 0.50000000000000 0.50000000000000 0.13821324747751 15.999 > 34 35 O 0.21101354558839 0.50017611160299 0.83675690685441 15.999 > 35 36 O 0.99982388839701 0.66324309314559 0.28898645441161 15.999 > 36 37 O 0.63821324747751 0.00000000000000 0.00000000000000 15.999 > 37 38 O 0.83675690685441 0.78898645441161 0.49982388839701 15.999 > 38 *39 O 0.39675235354470 0.60324764645530 0.39675235354470 15.999 > 39 40 O 0.50000000000000 0.13821324747751 0.50000000000000 15.999 > 40 41 O 0.50017611160299 0.83675690685441 0.21101354558839 15.999 > 41 42 O 0.89675235354470 0.10324764645530 0.10324764645530 15.999 > 42 43 O 0.13821324747751 0.50000000000000 0.50000000000000 15.999 > 43 44 O 0.50000000000000 0.50000000000000 0.86178675252249 15.999 > 44 45 O 0.33675690685441 0.28898645441161 0.00017611160299 15.999 > 45 46 O 0.00017611160299 0.33675690685441 0.28898645441161 15.999 > 46 47 O 0.36178675252249 0.00000000000000 0.00000000000000 15.999 > 47 48 O 0.66324309314559 0.28898645441161 0.99982388839701 15.999 > 48 49 O 0.10324764645530 0.89675235354470 0.10324764645530 15.999 > 49 50 O 0.28898645441161 0.00017611160299 0.33675690685441 15.999 > 50 51 O 0.71101354558839 0.00017611160299 0.66324309314559 15.999 > 51 52 O 0.33675690685441 0.71101354558839 0.99982388839701 15.999 > 52 53 O 0.89675235354470 0.89675235354470 0.89675235354470 15.999 > 53 54 O 0.99982388839701 0.33675690685441 0.71101354558839 15.999 > 54 55 O 0.60324764645530 0.39675235354470 0.39675235354470 15.999 > 55 56 O 0.16324309314559 0.21101354558839 0.49982388839701 15.999 > 56 57 O 0.16324309314559 0.78898645441161 0.50017611160299 15.999 > 57 58 O 0.49982388839701 0.83675690685441 0.78898645441161 15.999 > 58 59 O 0.00000000000000 0.36178675252249 0.00000000000000 15.999 > 59 60 O 0.50017611160299 0.16324309314559 0.78898645441161 15.999 > 60 61 O 0.00017611160299 0.66324309314559 0.71101354558839 15.999 > 61 62 O 0.21101354558839 0.49982388839701 0.16324309314559 15.999 > 62 63 O 0.78898645441161 0.49982388839701 0.83675690685441 15.999 > 63 64 O 0.39675235354470 0.39675235354470 0.60324764645530 15.999 > 64 65 O 0.60324764645530 0.60324764645530 0.60324764645530 15.999 > 65 66 O 0.10324764645530 0.10324764645530 0.89675235354470 15.999 > 66 67 O 0.00000000000000 0.00000000000000 0.36178675252249 15.999 > 67 68 O 0.49982388839701 0.16324309314559 0.21101354558839 15.999 > 68 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.525411230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.525411230000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.525411230000000 Atomic positions (fractional): *1 Na 0.25000000000000 0.25000000000000 0.75000000000000 22.990 > 1 2 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 > 2 3 Na 0.75000000000000 0.25000000000000 0.25000000000000 22.990 > 3 4 Na 0.25000000000000 0.75000000000000 0.25000000000000 22.990 > 4 *5 Bi 0.87320763311561 0.87320763311561 0.12679236688439 208.980 > 5 6 Bi 0.37320763311561 0.62679236688439 0.62679236688439 208.980 > 6 7 Bi 0.37320763311561 0.37320763311561 0.37320763311561 208.980 > 7 8 Bi 0.87320763311561 0.12679236688439 0.87320763311561 208.980 > 8 9 Bi 0.62679236688439 0.37320763311561 0.62679236688439 208.980 > 9 10 Bi 0.12679236688439 0.12679236688439 0.12679236688439 208.980 > 10 11 Bi 0.12679236688439 0.87320763311561 0.87320763311561 208.980 > 11 12 Bi 0.62679236688439 0.62679236688439 0.37320763311561 208.980 > 12 *13 Sb 0.50000000000000 0.83882821071064 0.00000000000000 121.760 > 13 14 Sb 0.00000000000000 0.33882821071064 0.50000000000000 121.760 > 14 15 Sb 0.33882821071064 0.50000000000000 0.00000000000000 121.760 > 15 16 Sb 0.50000000000000 0.00000000000000 0.66117178928936 121.760 > 16 17 Sb 0.66117178928936 0.50000000000000 0.00000000000000 121.760 > 17 18 Sb 0.16117178928936 0.00000000000000 0.50000000000000 121.760 > 18 19 Sb 0.00000000000000 0.66117178928936 0.50000000000000 121.760 > 19 20 Sb 0.50000000000000 0.00000000000000 0.33882821071064 121.760 > 20 21 Sb 0.00000000000000 0.50000000000000 0.16117178928936 121.760 > 21 22 Sb 0.00000000000000 0.50000000000000 0.83882821071064 121.760 > 22 23 Sb 0.83882821071064 0.00000000000000 0.50000000000000 121.760 > 23 24 Sb 0.50000000000000 0.16117178928936 0.00000000000000 121.760 > 24 *25 O 0.00000000000000 0.63821324747751 0.00000000000000 15.999 > 25 *26 O 0.83675690685441 0.21101354558839 0.50017611160299 15.999 > 26 27 O 0.71101354558839 0.99982388839701 0.33675690685441 15.999 > 27 28 O 0.50000000000000 0.86178675252249 0.50000000000000 15.999 > 28 29 O 0.00000000000000 0.00000000000000 0.63821324747751 15.999 > 29 30 O 0.66324309314559 0.71101354558839 0.00017611160299 15.999 > 30 31 O 0.28898645441161 0.99982388839701 0.66324309314559 15.999 > 31 32 O 0.86178675252249 0.50000000000000 0.50000000000000 15.999 > 32 33 O 0.78898645441161 0.50017611160299 0.16324309314559 15.999 > 33 34 O 0.50000000000000 0.50000000000000 0.13821324747751 15.999 > 34 35 O 0.21101354558839 0.50017611160299 0.83675690685441 15.999 > 35 36 O 0.99982388839701 0.66324309314559 0.28898645441161 15.999 > 36 37 O 0.63821324747751 0.00000000000000 0.00000000000000 15.999 > 37 38 O 0.83675690685441 0.78898645441161 0.49982388839701 15.999 > 38 *39 O 0.39675235354470 0.60324764645530 0.39675235354470 15.999 > 39 40 O 0.50000000000000 0.13821324747751 0.50000000000000 15.999 > 40 41 O 0.50017611160299 0.83675690685441 0.21101354558839 15.999 > 41 42 O 0.89675235354470 0.10324764645530 0.10324764645530 15.999 > 42 43 O 0.13821324747751 0.50000000000000 0.50000000000000 15.999 > 43 44 O 0.50000000000000 0.50000000000000 0.86178675252249 15.999 > 44 45 O 0.33675690685441 0.28898645441161 0.00017611160299 15.999 > 45 46 O 0.00017611160299 0.33675690685441 0.28898645441161 15.999 > 46 47 O 0.36178675252249 0.00000000000000 0.00000000000000 15.999 > 47 48 O 0.66324309314559 0.28898645441161 0.99982388839701 15.999 > 48 49 O 0.10324764645530 0.89675235354470 0.10324764645530 15.999 > 49 50 O 0.28898645441161 0.00017611160299 0.33675690685441 15.999 > 50 51 O 0.71101354558839 0.00017611160299 0.66324309314559 15.999 > 51 52 O 0.33675690685441 0.71101354558839 0.99982388839701 15.999 > 52 53 O 0.89675235354470 0.89675235354470 0.89675235354470 15.999 > 53 54 O 0.99982388839701 0.33675690685441 0.71101354558839 15.999 > 54 55 O 0.60324764645530 0.39675235354470 0.39675235354470 15.999 > 55 56 O 0.16324309314559 0.21101354558839 0.49982388839701 15.999 > 56 57 O 0.16324309314559 0.78898645441161 0.50017611160299 15.999 > 57 58 O 0.49982388839701 0.83675690685441 0.78898645441161 15.999 > 58 59 O 0.00000000000000 0.36178675252249 0.00000000000000 15.999 > 59 60 O 0.50017611160299 0.16324309314559 0.78898645441161 15.999 > 60 61 O 0.00017611160299 0.66324309314559 0.71101354558839 15.999 > 61 62 O 0.21101354558839 0.49982388839701 0.16324309314559 15.999 > 62 63 O 0.78898645441161 0.49982388839701 0.83675690685441 15.999 > 63 64 O 0.39675235354470 0.39675235354470 0.60324764645530 15.999 > 64 65 O 0.60324764645530 0.60324764645530 0.60324764645530 15.999 > 65 66 O 0.10324764645530 0.10324764645530 0.89675235354470 15.999 > 66 67 O 0.00000000000000 0.00000000000000 0.36178675252249 15.999 > 67 68 O 0.49982388839701 0.16324309314559 0.21101354558839 15.999 > 68 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9478993 0.0000000 0.0000000 0.0000000 4.9478993 0.0000000 0.0000000 0.0000000 4.9478993 -------------------------- Born effective charges -------------------------- 1 Na 1.1948945 0.0911242 -0.0008603 0.0008603 1.1948945 -0.0911242 -0.0911242 -0.0008603 1.1948945 2 Na 1.1948945 0.0911242 0.0008603 0.0008603 1.1948945 0.0911242 0.0911242 0.0008603 1.1948945 3 Na 1.1948945 -0.0911242 -0.0008603 -0.0008603 1.1948945 0.0911242 -0.0911242 0.0008603 1.1948945 4 Na 1.1948945 -0.0911242 0.0008603 -0.0008603 1.1948945 -0.0911242 0.0911242 -0.0008603 1.1948945 5 Bi 4.1132703 0.3709666 -0.2758439 0.2758439 4.1132703 -0.3709666 -0.3709666 -0.2758439 4.1132703 6 Bi 4.1132703 -0.3709666 -0.2758439 -0.2758439 4.1132703 0.3709666 -0.3709666 0.2758439 4.1132703 7 Bi 4.1132703 0.3709666 0.2758439 0.2758439 4.1132703 0.3709666 0.3709666 0.2758439 4.1132703 8 Bi 4.1132703 -0.3709666 0.2758439 -0.2758439 4.1132703 -0.3709666 0.3709666 -0.2758439 4.1132703 9 Bi 4.1132703 -0.3709666 0.2758439 -0.2758439 4.1132703 -0.3709666 0.3709666 -0.2758439 4.1132703 10 Bi 4.1132703 0.3709666 0.2758439 0.2758439 4.1132703 0.3709666 0.3709666 0.2758439 4.1132703 11 Bi 4.1132703 -0.3709666 -0.2758439 -0.2758439 4.1132703 0.3709666 -0.3709666 0.2758439 4.1132703 12 Bi 4.1132703 0.3709666 -0.2758439 0.2758439 4.1132703 -0.3709666 -0.3709666 -0.2758439 4.1132703 13 Sb 4.5056588 -0.0000000 0.2828470 -0.0000000 4.9381479 -0.0000000 0.1360690 -0.0000000 5.4120167 14 Sb 4.5056588 -0.0000000 -0.2828470 -0.0000000 4.9381479 -0.0000000 -0.1360690 -0.0000000 5.4120167 15 Sb 4.9381479 -0.0000000 -0.0000000 -0.0000000 5.4120167 -0.1360690 -0.0000000 -0.2828470 4.5056588 16 Sb 5.4120167 0.1360690 -0.0000000 0.2828470 4.5056588 -0.0000000 -0.0000000 -0.0000000 4.9381479 17 Sb 4.9381479 -0.0000000 -0.0000000 -0.0000000 5.4120167 0.1360690 -0.0000000 0.2828470 4.5056588 18 Sb 4.9381479 -0.0000000 -0.0000000 -0.0000000 5.4120167 -0.1360690 -0.0000000 -0.2828470 4.5056588 19 Sb 4.5056588 -0.0000000 0.2828470 -0.0000000 4.9381479 -0.0000000 0.1360690 -0.0000000 5.4120167 20 Sb 5.4120167 -0.1360690 -0.0000000 -0.2828470 4.5056588 -0.0000000 -0.0000000 -0.0000000 4.9381479 21 Sb 5.4120167 -0.1360690 -0.0000000 -0.2828470 4.5056588 -0.0000000 -0.0000000 -0.0000000 4.9381479 22 Sb 5.4120167 0.1360690 -0.0000000 0.2828470 4.5056588 -0.0000000 -0.0000000 -0.0000000 4.9381479 23 Sb 4.9381479 -0.0000000 -0.0000000 -0.0000000 5.4120167 0.1360690 -0.0000000 0.2828470 4.5056588 24 Sb 4.5056588 -0.0000000 -0.2828470 -0.0000000 4.9381479 -0.0000000 -0.1360690 -0.0000000 5.4120167 25 O -1.5563661 -0.0000000 0.1636579 -0.0000000 -2.9368530 -0.0000000 0.1058955 -0.0000000 -2.4183575 26 O -2.1410838 -0.1572308 0.2126431 -0.2657947 -3.0002264 -0.1588021 0.1381420 -0.0736906 -1.3905455 27 O -3.0002264 0.1588021 -0.2657947 0.0736906 -1.3905455 -0.1381420 -0.1572308 -0.2126431 -2.1410838 28 O -1.5563661 -0.0000000 0.1636579 -0.0000000 -2.9368530 -0.0000000 0.1058955 -0.0000000 -2.4183575 29 O -2.4183575 0.1058955 -0.0000000 0.1636579 -1.5563661 -0.0000000 -0.0000000 -0.0000000 -2.9368530 30 O -2.1410838 0.1572308 -0.2126431 0.2657947 -3.0002264 -0.1588021 -0.1381420 -0.0736906 -1.3905455 31 O -3.0002264 -0.1588021 -0.2657947 -0.0736906 -1.3905455 0.1381420 -0.1572308 0.2126431 -2.1410838 32 O -2.9368530 -0.0000000 -0.0000000 -0.0000000 -2.4183575 0.1058955 -0.0000000 0.1636579 -1.5563661 33 O -3.0002264 0.1588021 -0.2657947 0.0736906 -1.3905455 -0.1381420 -0.1572308 -0.2126431 -2.1410838 34 O -2.4183575 -0.1058955 -0.0000000 -0.1636579 -1.5563661 -0.0000000 -0.0000000 -0.0000000 -2.9368530 35 O -3.0002264 -0.1588021 -0.2657947 -0.0736906 -1.3905455 0.1381420 -0.1572308 0.2126431 -2.1410838 36 O -1.3905455 0.1381420 -0.0736906 0.2126431 -2.1410838 -0.1572308 -0.1588021 -0.2657947 -3.0002264 37 O -2.9368530 -0.0000000 -0.0000000 -0.0000000 -2.4183575 0.1058955 -0.0000000 0.1636579 -1.5563661 38 O -2.1410838 0.1572308 -0.2126431 0.2657947 -3.0002264 -0.1588021 -0.1381420 -0.0736906 -1.3905455 39 O -2.1509853 -0.3493204 0.3595517 -0.3595517 -2.1509853 -0.3493204 0.3493204 -0.3595517 -2.1509853 40 O -1.5563661 -0.0000000 -0.1636579 -0.0000000 -2.9368530 -0.0000000 -0.1058955 -0.0000000 -2.4183575 41 O -1.3905455 0.1381420 -0.0736906 0.2126431 -2.1410838 -0.1572308 -0.1588021 -0.2657947 -3.0002264 42 O -2.1509853 -0.3493204 -0.3595517 -0.3595517 -2.1509853 0.3493204 -0.3493204 0.3595517 -2.1509853 43 O -2.9368530 -0.0000000 -0.0000000 -0.0000000 -2.4183575 -0.1058955 -0.0000000 -0.1636579 -1.5563661 44 O -2.4183575 0.1058955 -0.0000000 0.1636579 -1.5563661 -0.0000000 -0.0000000 -0.0000000 -2.9368530 45 O -2.1410838 0.1572308 0.2126431 0.2657947 -3.0002264 0.1588021 0.1381420 0.0736906 -1.3905455 46 O -1.3905455 0.1381420 0.0736906 0.2126431 -2.1410838 0.1572308 0.1588021 0.2657947 -3.0002264 47 O -2.9368530 -0.0000000 -0.0000000 -0.0000000 -2.4183575 -0.1058955 -0.0000000 -0.1636579 -1.5563661 48 O -2.1410838 -0.1572308 0.2126431 -0.2657947 -3.0002264 -0.1588021 0.1381420 -0.0736906 -1.3905455 49 O -2.1509853 -0.3493204 0.3595517 -0.3595517 -2.1509853 -0.3493204 0.3493204 -0.3595517 -2.1509853 50 O -3.0002264 0.1588021 0.2657947 0.0736906 -1.3905455 0.1381420 0.1572308 0.2126431 -2.1410838 51 O -3.0002264 -0.1588021 0.2657947 -0.0736906 -1.3905455 -0.1381420 0.1572308 -0.2126431 -2.1410838 52 O -2.1410838 -0.1572308 -0.2126431 -0.2657947 -3.0002264 0.1588021 -0.1381420 0.0736906 -1.3905455 53 O -2.1509853 0.3493204 0.3595517 0.3595517 -2.1509853 0.3493204 0.3493204 0.3595517 -2.1509853 54 O -1.3905455 -0.1381420 0.0736906 -0.2126431 -2.1410838 -0.1572308 0.1588021 -0.2657947 -3.0002264 55 O -2.1509853 -0.3493204 -0.3595517 -0.3595517 -2.1509853 0.3493204 -0.3493204 0.3595517 -2.1509853 56 O -2.1410838 0.1572308 0.2126431 0.2657947 -3.0002264 0.1588021 0.1381420 0.0736906 -1.3905455 57 O -2.1410838 -0.1572308 -0.2126431 -0.2657947 -3.0002264 0.1588021 -0.1381420 0.0736906 -1.3905455 58 O -1.3905455 -0.1381420 -0.0736906 -0.2126431 -2.1410838 0.1572308 -0.1588021 0.2657947 -3.0002264 59 O -1.5563661 -0.0000000 -0.1636579 -0.0000000 -2.9368530 -0.0000000 -0.1058955 -0.0000000 -2.4183575 60 O -1.3905455 -0.1381420 0.0736906 -0.2126431 -2.1410838 -0.1572308 0.1588021 -0.2657947 -3.0002264 61 O -1.3905455 -0.1381420 -0.0736906 -0.2126431 -2.1410838 0.1572308 -0.1588021 0.2657947 -3.0002264 62 O -3.0002264 0.1588021 0.2657947 0.0736906 -1.3905455 0.1381420 0.1572308 0.2126431 -2.1410838 63 O -3.0002264 -0.1588021 0.2657947 -0.0736906 -1.3905455 -0.1381420 0.1572308 -0.2126431 -2.1410838 64 O -2.1509853 0.3493204 -0.3595517 0.3595517 -2.1509853 -0.3493204 -0.3493204 -0.3595517 -2.1509853 65 O -2.1509853 0.3493204 0.3595517 0.3595517 -2.1509853 0.3493204 0.3493204 0.3595517 -2.1509853 66 O -2.1509853 0.3493204 -0.3595517 0.3595517 -2.1509853 -0.3493204 -0.3493204 -0.3595517 -2.1509853 67 O -2.4183575 -0.1058955 -0.0000000 -0.1636579 -1.5563661 -0.0000000 -0.0000000 -0.0000000 -2.9368530 68 O -1.3905455 0.1381420 0.0736906 0.2126431 -2.1410838 0.1572308 0.1588021 0.2657947 -3.0002264 ---------------------------------------------------------------------------- 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: 204/204 Permutation basis: 20706/20706 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 908 Number of blocks in projector: 908 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 572 Use submatrix version of eigh solver. (1) Block: 572 / 572 (2) Block: 250 / 572 (2) 234 eigenvectors found. (2) Block: 500 / 572 (2) 238 eigenvectors found. (2) Block: 572 / 572 (2) 64 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 556 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 336 Use standard eigh solver. Tree of FC basis block matrices: - (908, 880), data: False |-- (336, 324), data: True |-- (572, 556), data: False |-- (572, 556), data: False |-- (572, 20), data: (572, 36) @ (36, 20) |-- (72, 64), data: True |-- (250, 238), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 68 / 68 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 400 - Time: 0.568 Solver_block: 200 / 400 - Time: 0.573 Solver_block: 300 / 400 - Time: 0.573 Solver_block: 400 / 400 - Time: 0.574 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.304 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 204/204 Permutation basis: 20706/20706 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 908 Number of blocks in projector: 908 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 572 Use submatrix version of eigh solver. (1) Block: 572 / 572 (2) Block: 250 / 572 (2) 234 eigenvectors found. (2) Block: 500 / 572 (2) 238 eigenvectors found. (2) Block: 572 / 572 (2) 64 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 556 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 336 Use standard eigh solver. Tree of FC basis block matrices: - (908, 880), data: False |-- (336, 324), data: True |-- (572, 556), data: False |-- (572, 556), data: False |-- (572, 20), data: (572, 36) @ (36, 20) |-- (72, 64), data: True |-- (250, 238), data: True |-- (250, 234), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 12:29:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:29:48]------------------------- 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): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pn-3 (201) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.525411230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.525411230000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.525411230000000 Atomic positions (fractional): 1 Na 0.25000000000000 0.25000000000000 0.75000000000000 22.990 2 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 3 Na 0.75000000000000 0.25000000000000 0.25000000000000 22.990 4 Na 0.25000000000000 0.75000000000000 0.25000000000000 22.990 5 Bi 0.87320763311561 0.87320763311561 0.12679236688439 208.980 6 Bi 0.37320763311561 0.62679236688439 0.62679236688439 208.980 7 Bi 0.37320763311561 0.37320763311561 0.37320763311561 208.980 8 Bi 0.87320763311561 0.12679236688439 0.87320763311561 208.980 9 Bi 0.62679236688439 0.37320763311561 0.62679236688439 208.980 10 Bi 0.12679236688439 0.12679236688439 0.12679236688439 208.980 11 Bi 0.12679236688439 0.87320763311561 0.87320763311561 208.980 12 Bi 0.62679236688439 0.62679236688439 0.37320763311561 208.980 13 Sb 0.50000000000000 0.83882821071064 0.00000000000000 121.760 14 Sb 0.00000000000000 0.33882821071064 0.50000000000000 121.760 15 Sb 0.33882821071064 0.50000000000000 0.00000000000000 121.760 16 Sb 0.50000000000000 0.00000000000000 0.66117178928936 121.760 17 Sb 0.66117178928936 0.50000000000000 0.00000000000000 121.760 18 Sb 0.16117178928936 0.00000000000000 0.50000000000000 121.760 19 Sb 0.00000000000000 0.66117178928936 0.50000000000000 121.760 20 Sb 0.50000000000000 0.00000000000000 0.33882821071064 121.760 21 Sb 0.00000000000000 0.50000000000000 0.16117178928936 121.760 22 Sb 0.00000000000000 0.50000000000000 0.83882821071064 121.760 23 Sb 0.83882821071064 0.00000000000000 0.50000000000000 121.760 24 Sb 0.50000000000000 0.16117178928936 0.00000000000000 121.760 25 O 0.00000000000000 0.63821324747751 0.00000000000000 15.999 26 O 0.83675690685441 0.21101354558839 0.50017611160299 15.999 27 O 0.71101354558839 0.99982388839701 0.33675690685441 15.999 28 O 0.50000000000000 0.86178675252249 0.50000000000000 15.999 29 O 0.00000000000000 0.00000000000000 0.63821324747751 15.999 30 O 0.66324309314559 0.71101354558839 0.00017611160299 15.999 31 O 0.28898645441161 0.99982388839701 0.66324309314559 15.999 32 O 0.86178675252249 0.50000000000000 0.50000000000000 15.999 33 O 0.78898645441161 0.50017611160299 0.16324309314559 15.999 34 O 0.50000000000000 0.50000000000000 0.13821324747751 15.999 35 O 0.21101354558839 0.50017611160299 0.83675690685441 15.999 36 O 0.99982388839701 0.66324309314559 0.28898645441161 15.999 37 O 0.63821324747751 0.00000000000000 0.00000000000000 15.999 38 O 0.83675690685441 0.78898645441161 0.49982388839701 15.999 39 O 0.39675235354470 0.60324764645530 0.39675235354470 15.999 40 O 0.50000000000000 0.13821324747751 0.50000000000000 15.999 41 O 0.50017611160299 0.83675690685441 0.21101354558839 15.999 42 O 0.89675235354470 0.10324764645530 0.10324764645530 15.999 43 O 0.13821324747751 0.50000000000000 0.50000000000000 15.999 44 O 0.50000000000000 0.50000000000000 0.86178675252249 15.999 45 O 0.33675690685441 0.28898645441161 0.00017611160299 15.999 46 O 0.00017611160299 0.33675690685441 0.28898645441161 15.999 47 O 0.36178675252249 0.00000000000000 0.00000000000000 15.999 48 O 0.66324309314559 0.28898645441161 0.99982388839701 15.999 49 O 0.10324764645530 0.89675235354470 0.10324764645530 15.999 50 O 0.28898645441161 0.00017611160299 0.33675690685441 15.999 51 O 0.71101354558839 0.00017611160299 0.66324309314559 15.999 52 O 0.33675690685441 0.71101354558839 0.99982388839701 15.999 53 O 0.89675235354470 0.89675235354470 0.89675235354470 15.999 54 O 0.99982388839701 0.33675690685441 0.71101354558839 15.999 55 O 0.60324764645530 0.39675235354470 0.39675235354470 15.999 56 O 0.16324309314559 0.21101354558839 0.49982388839701 15.999 57 O 0.16324309314559 0.78898645441161 0.50017611160299 15.999 58 O 0.49982388839701 0.83675690685441 0.78898645441161 15.999 59 O 0.00000000000000 0.36178675252249 0.00000000000000 15.999 60 O 0.50017611160299 0.16324309314559 0.78898645441161 15.999 61 O 0.00017611160299 0.66324309314559 0.71101354558839 15.999 62 O 0.21101354558839 0.49982388839701 0.16324309314559 15.999 63 O 0.78898645441161 0.49982388839701 0.83675690685441 15.999 64 O 0.39675235354470 0.39675235354470 0.60324764645530 15.999 65 O 0.60324764645530 0.60324764645530 0.60324764645530 15.999 66 O 0.10324764645530 0.10324764645530 0.89675235354470 15.999 67 O 0.00000000000000 0.00000000000000 0.36178675252249 15.999 68 O 0.49982388839701 0.16324309314559 0.21101354558839 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.525411230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.525411230000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.525411230000000 Atomic positions (fractional): 1 Na 0.25000000000000 0.25000000000000 0.75000000000000 22.990 > 1 2 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 > 2 3 Na 0.75000000000000 0.25000000000000 0.25000000000000 22.990 > 3 4 Na 0.25000000000000 0.75000000000000 0.25000000000000 22.990 > 4 5 Bi 0.87320763311561 0.87320763311561 0.12679236688439 208.980 > 5 6 Bi 0.37320763311561 0.62679236688439 0.62679236688439 208.980 > 6 7 Bi 0.37320763311561 0.37320763311561 0.37320763311561 208.980 > 7 8 Bi 0.87320763311561 0.12679236688439 0.87320763311561 208.980 > 8 9 Bi 0.62679236688439 0.37320763311561 0.62679236688439 208.980 > 9 10 Bi 0.12679236688439 0.12679236688439 0.12679236688439 208.980 > 10 11 Bi 0.12679236688439 0.87320763311561 0.87320763311561 208.980 > 11 12 Bi 0.62679236688439 0.62679236688439 0.37320763311561 208.980 > 12 13 Sb 0.50000000000000 0.83882821071064 0.00000000000000 121.760 > 13 14 Sb 0.00000000000000 0.33882821071064 0.50000000000000 121.760 > 14 15 Sb 0.33882821071064 0.50000000000000 0.00000000000000 121.760 > 15 16 Sb 0.50000000000000 0.00000000000000 0.66117178928936 121.760 > 16 17 Sb 0.66117178928936 0.50000000000000 0.00000000000000 121.760 > 17 18 Sb 0.16117178928936 0.00000000000000 0.50000000000000 121.760 > 18 19 Sb 0.00000000000000 0.66117178928936 0.50000000000000 121.760 > 19 20 Sb 0.50000000000000 0.00000000000000 0.33882821071064 121.760 > 20 21 Sb 0.00000000000000 0.50000000000000 0.16117178928936 121.760 > 21 22 Sb 0.00000000000000 0.50000000000000 0.83882821071064 121.760 > 22 23 Sb 0.83882821071064 0.00000000000000 0.50000000000000 121.760 > 23 24 Sb 0.50000000000000 0.16117178928936 0.00000000000000 121.760 > 24 25 O 0.00000000000000 0.63821324747751 0.00000000000000 15.999 > 25 26 O 0.83675690685441 0.21101354558839 0.50017611160299 15.999 > 26 27 O 0.71101354558839 0.99982388839701 0.33675690685441 15.999 > 27 28 O 0.50000000000000 0.86178675252249 0.50000000000000 15.999 > 28 29 O 0.00000000000000 0.00000000000000 0.63821324747751 15.999 > 29 30 O 0.66324309314559 0.71101354558839 0.00017611160299 15.999 > 30 31 O 0.28898645441161 0.99982388839701 0.66324309314559 15.999 > 31 32 O 0.86178675252249 0.50000000000000 0.50000000000000 15.999 > 32 33 O 0.78898645441161 0.50017611160299 0.16324309314559 15.999 > 33 34 O 0.50000000000000 0.50000000000000 0.13821324747751 15.999 > 34 35 O 0.21101354558839 0.50017611160299 0.83675690685441 15.999 > 35 36 O 0.99982388839701 0.66324309314559 0.28898645441161 15.999 > 36 37 O 0.63821324747751 0.00000000000000 0.00000000000000 15.999 > 37 38 O 0.83675690685441 0.78898645441161 0.49982388839701 15.999 > 38 39 O 0.39675235354470 0.60324764645530 0.39675235354470 15.999 > 39 40 O 0.50000000000000 0.13821324747751 0.50000000000000 15.999 > 40 41 O 0.50017611160299 0.83675690685441 0.21101354558839 15.999 > 41 42 O 0.89675235354470 0.10324764645530 0.10324764645530 15.999 > 42 43 O 0.13821324747751 0.50000000000000 0.50000000000000 15.999 > 43 44 O 0.50000000000000 0.50000000000000 0.86178675252249 15.999 > 44 45 O 0.33675690685441 0.28898645441161 0.00017611160299 15.999 > 45 46 O 0.00017611160299 0.33675690685441 0.28898645441161 15.999 > 46 47 O 0.36178675252249 0.00000000000000 0.00000000000000 15.999 > 47 48 O 0.66324309314559 0.28898645441161 0.99982388839701 15.999 > 48 49 O 0.10324764645530 0.89675235354470 0.10324764645530 15.999 > 49 50 O 0.28898645441161 0.00017611160299 0.33675690685441 15.999 > 50 51 O 0.71101354558839 0.00017611160299 0.66324309314559 15.999 > 51 52 O 0.33675690685441 0.71101354558839 0.99982388839701 15.999 > 52 53 O 0.89675235354470 0.89675235354470 0.89675235354470 15.999 > 53 54 O 0.99982388839701 0.33675690685441 0.71101354558839 15.999 > 54 55 O 0.60324764645530 0.39675235354470 0.39675235354470 15.999 > 55 56 O 0.16324309314559 0.21101354558839 0.49982388839701 15.999 > 56 57 O 0.16324309314559 0.78898645441161 0.50017611160299 15.999 > 57 58 O 0.49982388839701 0.83675690685441 0.78898645441161 15.999 > 58 59 O 0.00000000000000 0.36178675252249 0.00000000000000 15.999 > 59 60 O 0.50017611160299 0.16324309314559 0.78898645441161 15.999 > 60 61 O 0.00017611160299 0.66324309314559 0.71101354558839 15.999 > 61 62 O 0.21101354558839 0.49982388839701 0.16324309314559 15.999 > 62 63 O 0.78898645441161 0.49982388839701 0.83675690685441 15.999 > 63 64 O 0.39675235354470 0.39675235354470 0.60324764645530 15.999 > 64 65 O 0.60324764645530 0.60324764645530 0.60324764645530 15.999 > 65 66 O 0.10324764645530 0.10324764645530 0.89675235354470 15.999 > 66 67 O 0.00000000000000 0.00000000000000 0.36178675252249 15.999 > 67 68 O 0.49982388839701 0.16324309314559 0.21101354558839 15.999 > 68 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9478993 0.0000000 0.0000000 0.0000000 4.9478993 0.0000000 0.0000000 0.0000000 4.9478993 -------------------------- Born effective charges -------------------------- 1 Na 1.1948945 0.0911242 -0.0008603 0.0008603 1.1948945 -0.0911242 -0.0911242 -0.0008603 1.1948945 2 Na 1.1948945 0.0911242 0.0008603 0.0008603 1.1948945 0.0911242 0.0911242 0.0008603 1.1948945 3 Na 1.1948945 -0.0911242 -0.0008603 -0.0008603 1.1948945 0.0911242 -0.0911242 0.0008603 1.1948945 4 Na 1.1948945 -0.0911242 0.0008603 -0.0008603 1.1948945 -0.0911242 0.0911242 -0.0008603 1.1948945 5 Bi 4.1132703 0.3709666 -0.2758439 0.2758439 4.1132703 -0.3709666 -0.3709666 -0.2758439 4.1132703 6 Bi 4.1132703 -0.3709666 -0.2758439 -0.2758439 4.1132703 0.3709666 -0.3709666 0.2758439 4.1132703 7 Bi 4.1132703 0.3709666 0.2758439 0.2758439 4.1132703 0.3709666 0.3709666 0.2758439 4.1132703 8 Bi 4.1132703 -0.3709666 0.2758439 -0.2758439 4.1132703 -0.3709666 0.3709666 -0.2758439 4.1132703 9 Bi 4.1132703 -0.3709666 0.2758439 -0.2758439 4.1132703 -0.3709666 0.3709666 -0.2758439 4.1132703 10 Bi 4.1132703 0.3709666 0.2758439 0.2758439 4.1132703 0.3709666 0.3709666 0.2758439 4.1132703 11 Bi 4.1132703 -0.3709666 -0.2758439 -0.2758439 4.1132703 0.3709666 -0.3709666 0.2758439 4.1132703 12 Bi 4.1132703 0.3709666 -0.2758439 0.2758439 4.1132703 -0.3709666 -0.3709666 -0.2758439 4.1132703 13 Sb 4.5056588 -0.0000000 0.2828470 -0.0000000 4.9381479 -0.0000000 0.1360690 -0.0000000 5.4120167 14 Sb 4.5056588 -0.0000000 -0.2828470 -0.0000000 4.9381479 -0.0000000 -0.1360690 -0.0000000 5.4120167 15 Sb 4.9381479 -0.0000000 -0.0000000 -0.0000000 5.4120167 -0.1360690 -0.0000000 -0.2828470 4.5056588 16 Sb 5.4120167 0.1360690 -0.0000000 0.2828470 4.5056588 -0.0000000 -0.0000000 -0.0000000 4.9381479 17 Sb 4.9381479 -0.0000000 -0.0000000 -0.0000000 5.4120167 0.1360690 -0.0000000 0.2828470 4.5056588 18 Sb 4.9381479 -0.0000000 -0.0000000 -0.0000000 5.4120167 -0.1360690 -0.0000000 -0.2828470 4.5056588 19 Sb 4.5056588 -0.0000000 0.2828470 -0.0000000 4.9381479 -0.0000000 0.1360690 -0.0000000 5.4120167 20 Sb 5.4120167 -0.1360690 -0.0000000 -0.2828470 4.5056588 -0.0000000 -0.0000000 -0.0000000 4.9381479 21 Sb 5.4120167 -0.1360690 -0.0000000 -0.2828470 4.5056588 -0.0000000 -0.0000000 -0.0000000 4.9381479 22 Sb 5.4120167 0.1360690 -0.0000000 0.2828470 4.5056588 -0.0000000 -0.0000000 -0.0000000 4.9381479 23 Sb 4.9381479 -0.0000000 -0.0000000 -0.0000000 5.4120167 0.1360690 -0.0000000 0.2828470 4.5056588 24 Sb 4.5056588 -0.0000000 -0.2828470 -0.0000000 4.9381479 -0.0000000 -0.1360690 -0.0000000 5.4120167 25 O -1.5563661 -0.0000000 0.1636579 -0.0000000 -2.9368530 -0.0000000 0.1058955 -0.0000000 -2.4183575 26 O -2.1410838 -0.1572308 0.2126431 -0.2657947 -3.0002264 -0.1588021 0.1381420 -0.0736906 -1.3905455 27 O -3.0002264 0.1588021 -0.2657947 0.0736906 -1.3905455 -0.1381420 -0.1572308 -0.2126431 -2.1410838 28 O -1.5563661 -0.0000000 0.1636579 -0.0000000 -2.9368530 -0.0000000 0.1058955 -0.0000000 -2.4183575 29 O -2.4183575 0.1058955 -0.0000000 0.1636579 -1.5563661 -0.0000000 -0.0000000 -0.0000000 -2.9368530 30 O -2.1410838 0.1572308 -0.2126431 0.2657947 -3.0002264 -0.1588021 -0.1381420 -0.0736906 -1.3905455 31 O -3.0002264 -0.1588021 -0.2657947 -0.0736906 -1.3905455 0.1381420 -0.1572308 0.2126431 -2.1410838 32 O -2.9368530 -0.0000000 -0.0000000 -0.0000000 -2.4183575 0.1058955 -0.0000000 0.1636579 -1.5563661 33 O -3.0002264 0.1588021 -0.2657947 0.0736906 -1.3905455 -0.1381420 -0.1572308 -0.2126431 -2.1410838 34 O -2.4183575 -0.1058955 -0.0000000 -0.1636579 -1.5563661 -0.0000000 -0.0000000 -0.0000000 -2.9368530 35 O -3.0002264 -0.1588021 -0.2657947 -0.0736906 -1.3905455 0.1381420 -0.1572308 0.2126431 -2.1410838 36 O -1.3905455 0.1381420 -0.0736906 0.2126431 -2.1410838 -0.1572308 -0.1588021 -0.2657947 -3.0002264 37 O -2.9368530 -0.0000000 -0.0000000 -0.0000000 -2.4183575 0.1058955 -0.0000000 0.1636579 -1.5563661 38 O -2.1410838 0.1572308 -0.2126431 0.2657947 -3.0002264 -0.1588021 -0.1381420 -0.0736906 -1.3905455 39 O -2.1509853 -0.3493204 0.3595517 -0.3595517 -2.1509853 -0.3493204 0.3493204 -0.3595517 -2.1509853 40 O -1.5563661 -0.0000000 -0.1636579 -0.0000000 -2.9368530 -0.0000000 -0.1058955 -0.0000000 -2.4183575 41 O -1.3905455 0.1381420 -0.0736906 0.2126431 -2.1410838 -0.1572308 -0.1588021 -0.2657947 -3.0002264 42 O -2.1509853 -0.3493204 -0.3595517 -0.3595517 -2.1509853 0.3493204 -0.3493204 0.3595517 -2.1509853 43 O -2.9368530 -0.0000000 -0.0000000 -0.0000000 -2.4183575 -0.1058955 -0.0000000 -0.1636579 -1.5563661 44 O -2.4183575 0.1058955 -0.0000000 0.1636579 -1.5563661 -0.0000000 -0.0000000 -0.0000000 -2.9368530 45 O -2.1410838 0.1572308 0.2126431 0.2657947 -3.0002264 0.1588021 0.1381420 0.0736906 -1.3905455 46 O -1.3905455 0.1381420 0.0736906 0.2126431 -2.1410838 0.1572308 0.1588021 0.2657947 -3.0002264 47 O -2.9368530 -0.0000000 -0.0000000 -0.0000000 -2.4183575 -0.1058955 -0.0000000 -0.1636579 -1.5563661 48 O -2.1410838 -0.1572308 0.2126431 -0.2657947 -3.0002264 -0.1588021 0.1381420 -0.0736906 -1.3905455 49 O -2.1509853 -0.3493204 0.3595517 -0.3595517 -2.1509853 -0.3493204 0.3493204 -0.3595517 -2.1509853 50 O -3.0002264 0.1588021 0.2657947 0.0736906 -1.3905455 0.1381420 0.1572308 0.2126431 -2.1410838 51 O -3.0002264 -0.1588021 0.2657947 -0.0736906 -1.3905455 -0.1381420 0.1572308 -0.2126431 -2.1410838 52 O -2.1410838 -0.1572308 -0.2126431 -0.2657947 -3.0002264 0.1588021 -0.1381420 0.0736906 -1.3905455 53 O -2.1509853 0.3493204 0.3595517 0.3595517 -2.1509853 0.3493204 0.3493204 0.3595517 -2.1509853 54 O -1.3905455 -0.1381420 0.0736906 -0.2126431 -2.1410838 -0.1572308 0.1588021 -0.2657947 -3.0002264 55 O -2.1509853 -0.3493204 -0.3595517 -0.3595517 -2.1509853 0.3493204 -0.3493204 0.3595517 -2.1509853 56 O -2.1410838 0.1572308 0.2126431 0.2657947 -3.0002264 0.1588021 0.1381420 0.0736906 -1.3905455 57 O -2.1410838 -0.1572308 -0.2126431 -0.2657947 -3.0002264 0.1588021 -0.1381420 0.0736906 -1.3905455 58 O -1.3905455 -0.1381420 -0.0736906 -0.2126431 -2.1410838 0.1572308 -0.1588021 0.2657947 -3.0002264 59 O -1.5563661 -0.0000000 -0.1636579 -0.0000000 -2.9368530 -0.0000000 -0.1058955 -0.0000000 -2.4183575 60 O -1.3905455 -0.1381420 0.0736906 -0.2126431 -2.1410838 -0.1572308 0.1588021 -0.2657947 -3.0002264 61 O -1.3905455 -0.1381420 -0.0736906 -0.2126431 -2.1410838 0.1572308 -0.1588021 0.2657947 -3.0002264 62 O -3.0002264 0.1588021 0.2657947 0.0736906 -1.3905455 0.1381420 0.1572308 0.2126431 -2.1410838 63 O -3.0002264 -0.1588021 0.2657947 -0.0736906 -1.3905455 -0.1381420 0.1572308 -0.2126431 -2.1410838 64 O -2.1509853 0.3493204 -0.3595517 0.3595517 -2.1509853 -0.3493204 -0.3493204 -0.3595517 -2.1509853 65 O -2.1509853 0.3493204 0.3595517 0.3595517 -2.1509853 0.3493204 0.3493204 0.3595517 -2.1509853 66 O -2.1509853 0.3493204 -0.3595517 0.3595517 -2.1509853 -0.3493204 -0.3493204 -0.3595517 -2.1509853 67 O -2.4183575 -0.1058955 -0.0000000 -0.1636579 -1.5563661 -0.0000000 -0.0000000 -0.0000000 -2.9368530 68 O -1.3905455 0.1381420 0.0736906 0.2126431 -2.1410838 0.1572308 0.1588021 0.2657947 -3.0002264 ---------------------------------------------------------------------------- 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] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 26, 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[ 39, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] 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 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:30:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:30:02]------------------------- 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): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pn-3 (201) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.525411230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.525411230000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.525411230000000 Atomic positions (fractional): 1 Na 0.25000000000000 0.25000000000000 0.75000000000000 22.990 2 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 3 Na 0.75000000000000 0.25000000000000 0.25000000000000 22.990 4 Na 0.25000000000000 0.75000000000000 0.25000000000000 22.990 5 Bi 0.87320763311561 0.87320763311561 0.12679236688439 208.980 6 Bi 0.37320763311561 0.62679236688439 0.62679236688439 208.980 7 Bi 0.37320763311561 0.37320763311561 0.37320763311561 208.980 8 Bi 0.87320763311561 0.12679236688439 0.87320763311561 208.980 9 Bi 0.62679236688439 0.37320763311561 0.62679236688439 208.980 10 Bi 0.12679236688439 0.12679236688439 0.12679236688439 208.980 11 Bi 0.12679236688439 0.87320763311561 0.87320763311561 208.980 12 Bi 0.62679236688439 0.62679236688439 0.37320763311561 208.980 13 Sb 0.50000000000000 0.83882821071064 0.00000000000000 121.760 14 Sb 0.00000000000000 0.33882821071064 0.50000000000000 121.760 15 Sb 0.33882821071064 0.50000000000000 0.00000000000000 121.760 16 Sb 0.50000000000000 0.00000000000000 0.66117178928936 121.760 17 Sb 0.66117178928936 0.50000000000000 0.00000000000000 121.760 18 Sb 0.16117178928936 0.00000000000000 0.50000000000000 121.760 19 Sb 0.00000000000000 0.66117178928936 0.50000000000000 121.760 20 Sb 0.50000000000000 0.00000000000000 0.33882821071064 121.760 21 Sb 0.00000000000000 0.50000000000000 0.16117178928936 121.760 22 Sb 0.00000000000000 0.50000000000000 0.83882821071064 121.760 23 Sb 0.83882821071064 0.00000000000000 0.50000000000000 121.760 24 Sb 0.50000000000000 0.16117178928936 0.00000000000000 121.760 25 O 0.00000000000000 0.63821324747751 0.00000000000000 15.999 26 O 0.83675690685441 0.21101354558839 0.50017611160299 15.999 27 O 0.71101354558839 0.99982388839701 0.33675690685441 15.999 28 O 0.50000000000000 0.86178675252249 0.50000000000000 15.999 29 O 0.00000000000000 0.00000000000000 0.63821324747751 15.999 30 O 0.66324309314559 0.71101354558839 0.00017611160299 15.999 31 O 0.28898645441161 0.99982388839701 0.66324309314559 15.999 32 O 0.86178675252249 0.50000000000000 0.50000000000000 15.999 33 O 0.78898645441161 0.50017611160299 0.16324309314559 15.999 34 O 0.50000000000000 0.50000000000000 0.13821324747751 15.999 35 O 0.21101354558839 0.50017611160299 0.83675690685441 15.999 36 O 0.99982388839701 0.66324309314559 0.28898645441161 15.999 37 O 0.63821324747751 0.00000000000000 0.00000000000000 15.999 38 O 0.83675690685441 0.78898645441161 0.49982388839701 15.999 39 O 0.39675235354470 0.60324764645530 0.39675235354470 15.999 40 O 0.50000000000000 0.13821324747751 0.50000000000000 15.999 41 O 0.50017611160299 0.83675690685441 0.21101354558839 15.999 42 O 0.89675235354470 0.10324764645530 0.10324764645530 15.999 43 O 0.13821324747751 0.50000000000000 0.50000000000000 15.999 44 O 0.50000000000000 0.50000000000000 0.86178675252249 15.999 45 O 0.33675690685441 0.28898645441161 0.00017611160299 15.999 46 O 0.00017611160299 0.33675690685441 0.28898645441161 15.999 47 O 0.36178675252249 0.00000000000000 0.00000000000000 15.999 48 O 0.66324309314559 0.28898645441161 0.99982388839701 15.999 49 O 0.10324764645530 0.89675235354470 0.10324764645530 15.999 50 O 0.28898645441161 0.00017611160299 0.33675690685441 15.999 51 O 0.71101354558839 0.00017611160299 0.66324309314559 15.999 52 O 0.33675690685441 0.71101354558839 0.99982388839701 15.999 53 O 0.89675235354470 0.89675235354470 0.89675235354470 15.999 54 O 0.99982388839701 0.33675690685441 0.71101354558839 15.999 55 O 0.60324764645530 0.39675235354470 0.39675235354470 15.999 56 O 0.16324309314559 0.21101354558839 0.49982388839701 15.999 57 O 0.16324309314559 0.78898645441161 0.50017611160299 15.999 58 O 0.49982388839701 0.83675690685441 0.78898645441161 15.999 59 O 0.00000000000000 0.36178675252249 0.00000000000000 15.999 60 O 0.50017611160299 0.16324309314559 0.78898645441161 15.999 61 O 0.00017611160299 0.66324309314559 0.71101354558839 15.999 62 O 0.21101354558839 0.49982388839701 0.16324309314559 15.999 63 O 0.78898645441161 0.49982388839701 0.83675690685441 15.999 64 O 0.39675235354470 0.39675235354470 0.60324764645530 15.999 65 O 0.60324764645530 0.60324764645530 0.60324764645530 15.999 66 O 0.10324764645530 0.10324764645530 0.89675235354470 15.999 67 O 0.00000000000000 0.00000000000000 0.36178675252249 15.999 68 O 0.49982388839701 0.16324309314559 0.21101354558839 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.525411230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.525411230000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.525411230000000 Atomic positions (fractional): 1 Na 0.25000000000000 0.25000000000000 0.75000000000000 22.990 > 1 2 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 > 2 3 Na 0.75000000000000 0.25000000000000 0.25000000000000 22.990 > 3 4 Na 0.25000000000000 0.75000000000000 0.25000000000000 22.990 > 4 5 Bi 0.87320763311561 0.87320763311561 0.12679236688439 208.980 > 5 6 Bi 0.37320763311561 0.62679236688439 0.62679236688439 208.980 > 6 7 Bi 0.37320763311561 0.37320763311561 0.37320763311561 208.980 > 7 8 Bi 0.87320763311561 0.12679236688439 0.87320763311561 208.980 > 8 9 Bi 0.62679236688439 0.37320763311561 0.62679236688439 208.980 > 9 10 Bi 0.12679236688439 0.12679236688439 0.12679236688439 208.980 > 10 11 Bi 0.12679236688439 0.87320763311561 0.87320763311561 208.980 > 11 12 Bi 0.62679236688439 0.62679236688439 0.37320763311561 208.980 > 12 13 Sb 0.50000000000000 0.83882821071064 0.00000000000000 121.760 > 13 14 Sb 0.00000000000000 0.33882821071064 0.50000000000000 121.760 > 14 15 Sb 0.33882821071064 0.50000000000000 0.00000000000000 121.760 > 15 16 Sb 0.50000000000000 0.00000000000000 0.66117178928936 121.760 > 16 17 Sb 0.66117178928936 0.50000000000000 0.00000000000000 121.760 > 17 18 Sb 0.16117178928936 0.00000000000000 0.50000000000000 121.760 > 18 19 Sb 0.00000000000000 0.66117178928936 0.50000000000000 121.760 > 19 20 Sb 0.50000000000000 0.00000000000000 0.33882821071064 121.760 > 20 21 Sb 0.00000000000000 0.50000000000000 0.16117178928936 121.760 > 21 22 Sb 0.00000000000000 0.50000000000000 0.83882821071064 121.760 > 22 23 Sb 0.83882821071064 0.00000000000000 0.50000000000000 121.760 > 23 24 Sb 0.50000000000000 0.16117178928936 0.00000000000000 121.760 > 24 25 O 0.00000000000000 0.63821324747751 0.00000000000000 15.999 > 25 26 O 0.83675690685441 0.21101354558839 0.50017611160299 15.999 > 26 27 O 0.71101354558839 0.99982388839701 0.33675690685441 15.999 > 27 28 O 0.50000000000000 0.86178675252249 0.50000000000000 15.999 > 28 29 O 0.00000000000000 0.00000000000000 0.63821324747751 15.999 > 29 30 O 0.66324309314559 0.71101354558839 0.00017611160299 15.999 > 30 31 O 0.28898645441161 0.99982388839701 0.66324309314559 15.999 > 31 32 O 0.86178675252249 0.50000000000000 0.50000000000000 15.999 > 32 33 O 0.78898645441161 0.50017611160299 0.16324309314559 15.999 > 33 34 O 0.50000000000000 0.50000000000000 0.13821324747751 15.999 > 34 35 O 0.21101354558839 0.50017611160299 0.83675690685441 15.999 > 35 36 O 0.99982388839701 0.66324309314559 0.28898645441161 15.999 > 36 37 O 0.63821324747751 0.00000000000000 0.00000000000000 15.999 > 37 38 O 0.83675690685441 0.78898645441161 0.49982388839701 15.999 > 38 39 O 0.39675235354470 0.60324764645530 0.39675235354470 15.999 > 39 40 O 0.50000000000000 0.13821324747751 0.50000000000000 15.999 > 40 41 O 0.50017611160299 0.83675690685441 0.21101354558839 15.999 > 41 42 O 0.89675235354470 0.10324764645530 0.10324764645530 15.999 > 42 43 O 0.13821324747751 0.50000000000000 0.50000000000000 15.999 > 43 44 O 0.50000000000000 0.50000000000000 0.86178675252249 15.999 > 44 45 O 0.33675690685441 0.28898645441161 0.00017611160299 15.999 > 45 46 O 0.00017611160299 0.33675690685441 0.28898645441161 15.999 > 46 47 O 0.36178675252249 0.00000000000000 0.00000000000000 15.999 > 47 48 O 0.66324309314559 0.28898645441161 0.99982388839701 15.999 > 48 49 O 0.10324764645530 0.89675235354470 0.10324764645530 15.999 > 49 50 O 0.28898645441161 0.00017611160299 0.33675690685441 15.999 > 50 51 O 0.71101354558839 0.00017611160299 0.66324309314559 15.999 > 51 52 O 0.33675690685441 0.71101354558839 0.99982388839701 15.999 > 52 53 O 0.89675235354470 0.89675235354470 0.89675235354470 15.999 > 53 54 O 0.99982388839701 0.33675690685441 0.71101354558839 15.999 > 54 55 O 0.60324764645530 0.39675235354470 0.39675235354470 15.999 > 55 56 O 0.16324309314559 0.21101354558839 0.49982388839701 15.999 > 56 57 O 0.16324309314559 0.78898645441161 0.50017611160299 15.999 > 57 58 O 0.49982388839701 0.83675690685441 0.78898645441161 15.999 > 58 59 O 0.00000000000000 0.36178675252249 0.00000000000000 15.999 > 59 60 O 0.50017611160299 0.16324309314559 0.78898645441161 15.999 > 60 61 O 0.00017611160299 0.66324309314559 0.71101354558839 15.999 > 61 62 O 0.21101354558839 0.49982388839701 0.16324309314559 15.999 > 62 63 O 0.78898645441161 0.49982388839701 0.83675690685441 15.999 > 63 64 O 0.39675235354470 0.39675235354470 0.60324764645530 15.999 > 64 65 O 0.60324764645530 0.60324764645530 0.60324764645530 15.999 > 65 66 O 0.10324764645530 0.10324764645530 0.89675235354470 15.999 > 66 67 O 0.00000000000000 0.00000000000000 0.36178675252249 15.999 > 67 68 O 0.49982388839701 0.16324309314559 0.21101354558839 15.999 > 68 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.9478993 0.0000000 0.0000000 0.0000000 4.9478993 0.0000000 0.0000000 0.0000000 4.9478993 -------------------------- Born effective charges -------------------------- 1 Na 1.1948945 0.0911242 -0.0008603 0.0008603 1.1948945 -0.0911242 -0.0911242 -0.0008603 1.1948945 2 Na 1.1948945 0.0911242 0.0008603 0.0008603 1.1948945 0.0911242 0.0911242 0.0008603 1.1948945 3 Na 1.1948945 -0.0911242 -0.0008603 -0.0008603 1.1948945 0.0911242 -0.0911242 0.0008603 1.1948945 4 Na 1.1948945 -0.0911242 0.0008603 -0.0008603 1.1948945 -0.0911242 0.0911242 -0.0008603 1.1948945 5 Bi 4.1132703 0.3709666 -0.2758439 0.2758439 4.1132703 -0.3709666 -0.3709666 -0.2758439 4.1132703 6 Bi 4.1132703 -0.3709666 -0.2758439 -0.2758439 4.1132703 0.3709666 -0.3709666 0.2758439 4.1132703 7 Bi 4.1132703 0.3709666 0.2758439 0.2758439 4.1132703 0.3709666 0.3709666 0.2758439 4.1132703 8 Bi 4.1132703 -0.3709666 0.2758439 -0.2758439 4.1132703 -0.3709666 0.3709666 -0.2758439 4.1132703 9 Bi 4.1132703 -0.3709666 0.2758439 -0.2758439 4.1132703 -0.3709666 0.3709666 -0.2758439 4.1132703 10 Bi 4.1132703 0.3709666 0.2758439 0.2758439 4.1132703 0.3709666 0.3709666 0.2758439 4.1132703 11 Bi 4.1132703 -0.3709666 -0.2758439 -0.2758439 4.1132703 0.3709666 -0.3709666 0.2758439 4.1132703 12 Bi 4.1132703 0.3709666 -0.2758439 0.2758439 4.1132703 -0.3709666 -0.3709666 -0.2758439 4.1132703 13 Sb 4.5056588 -0.0000000 0.2828470 -0.0000000 4.9381479 -0.0000000 0.1360690 -0.0000000 5.4120167 14 Sb 4.5056588 -0.0000000 -0.2828470 -0.0000000 4.9381479 -0.0000000 -0.1360690 -0.0000000 5.4120167 15 Sb 4.9381479 -0.0000000 -0.0000000 -0.0000000 5.4120167 -0.1360690 -0.0000000 -0.2828470 4.5056588 16 Sb 5.4120167 0.1360690 -0.0000000 0.2828470 4.5056588 -0.0000000 -0.0000000 -0.0000000 4.9381479 17 Sb 4.9381479 -0.0000000 -0.0000000 -0.0000000 5.4120167 0.1360690 -0.0000000 0.2828470 4.5056588 18 Sb 4.9381479 -0.0000000 -0.0000000 -0.0000000 5.4120167 -0.1360690 -0.0000000 -0.2828470 4.5056588 19 Sb 4.5056588 -0.0000000 0.2828470 -0.0000000 4.9381479 -0.0000000 0.1360690 -0.0000000 5.4120167 20 Sb 5.4120167 -0.1360690 -0.0000000 -0.2828470 4.5056588 -0.0000000 -0.0000000 -0.0000000 4.9381479 21 Sb 5.4120167 -0.1360690 -0.0000000 -0.2828470 4.5056588 -0.0000000 -0.0000000 -0.0000000 4.9381479 22 Sb 5.4120167 0.1360690 -0.0000000 0.2828470 4.5056588 -0.0000000 -0.0000000 -0.0000000 4.9381479 23 Sb 4.9381479 -0.0000000 -0.0000000 -0.0000000 5.4120167 0.1360690 -0.0000000 0.2828470 4.5056588 24 Sb 4.5056588 -0.0000000 -0.2828470 -0.0000000 4.9381479 -0.0000000 -0.1360690 -0.0000000 5.4120167 25 O -1.5563661 -0.0000000 0.1636579 -0.0000000 -2.9368530 -0.0000000 0.1058955 -0.0000000 -2.4183575 26 O -2.1410838 -0.1572308 0.2126431 -0.2657947 -3.0002264 -0.1588021 0.1381420 -0.0736906 -1.3905455 27 O -3.0002264 0.1588021 -0.2657947 0.0736906 -1.3905455 -0.1381420 -0.1572308 -0.2126431 -2.1410838 28 O -1.5563661 -0.0000000 0.1636579 -0.0000000 -2.9368530 -0.0000000 0.1058955 -0.0000000 -2.4183575 29 O -2.4183575 0.1058955 -0.0000000 0.1636579 -1.5563661 -0.0000000 -0.0000000 -0.0000000 -2.9368530 30 O -2.1410838 0.1572308 -0.2126431 0.2657947 -3.0002264 -0.1588021 -0.1381420 -0.0736906 -1.3905455 31 O -3.0002264 -0.1588021 -0.2657947 -0.0736906 -1.3905455 0.1381420 -0.1572308 0.2126431 -2.1410838 32 O -2.9368530 -0.0000000 -0.0000000 -0.0000000 -2.4183575 0.1058955 -0.0000000 0.1636579 -1.5563661 33 O -3.0002264 0.1588021 -0.2657947 0.0736906 -1.3905455 -0.1381420 -0.1572308 -0.2126431 -2.1410838 34 O -2.4183575 -0.1058955 -0.0000000 -0.1636579 -1.5563661 -0.0000000 -0.0000000 -0.0000000 -2.9368530 35 O -3.0002264 -0.1588021 -0.2657947 -0.0736906 -1.3905455 0.1381420 -0.1572308 0.2126431 -2.1410838 36 O -1.3905455 0.1381420 -0.0736906 0.2126431 -2.1410838 -0.1572308 -0.1588021 -0.2657947 -3.0002264 37 O -2.9368530 -0.0000000 -0.0000000 -0.0000000 -2.4183575 0.1058955 -0.0000000 0.1636579 -1.5563661 38 O -2.1410838 0.1572308 -0.2126431 0.2657947 -3.0002264 -0.1588021 -0.1381420 -0.0736906 -1.3905455 39 O -2.1509853 -0.3493204 0.3595517 -0.3595517 -2.1509853 -0.3493204 0.3493204 -0.3595517 -2.1509853 40 O -1.5563661 -0.0000000 -0.1636579 -0.0000000 -2.9368530 -0.0000000 -0.1058955 -0.0000000 -2.4183575 41 O -1.3905455 0.1381420 -0.0736906 0.2126431 -2.1410838 -0.1572308 -0.1588021 -0.2657947 -3.0002264 42 O -2.1509853 -0.3493204 -0.3595517 -0.3595517 -2.1509853 0.3493204 -0.3493204 0.3595517 -2.1509853 43 O -2.9368530 -0.0000000 -0.0000000 -0.0000000 -2.4183575 -0.1058955 -0.0000000 -0.1636579 -1.5563661 44 O -2.4183575 0.1058955 -0.0000000 0.1636579 -1.5563661 -0.0000000 -0.0000000 -0.0000000 -2.9368530 45 O -2.1410838 0.1572308 0.2126431 0.2657947 -3.0002264 0.1588021 0.1381420 0.0736906 -1.3905455 46 O -1.3905455 0.1381420 0.0736906 0.2126431 -2.1410838 0.1572308 0.1588021 0.2657947 -3.0002264 47 O -2.9368530 -0.0000000 -0.0000000 -0.0000000 -2.4183575 -0.1058955 -0.0000000 -0.1636579 -1.5563661 48 O -2.1410838 -0.1572308 0.2126431 -0.2657947 -3.0002264 -0.1588021 0.1381420 -0.0736906 -1.3905455 49 O -2.1509853 -0.3493204 0.3595517 -0.3595517 -2.1509853 -0.3493204 0.3493204 -0.3595517 -2.1509853 50 O -3.0002264 0.1588021 0.2657947 0.0736906 -1.3905455 0.1381420 0.1572308 0.2126431 -2.1410838 51 O -3.0002264 -0.1588021 0.2657947 -0.0736906 -1.3905455 -0.1381420 0.1572308 -0.2126431 -2.1410838 52 O -2.1410838 -0.1572308 -0.2126431 -0.2657947 -3.0002264 0.1588021 -0.1381420 0.0736906 -1.3905455 53 O -2.1509853 0.3493204 0.3595517 0.3595517 -2.1509853 0.3493204 0.3493204 0.3595517 -2.1509853 54 O -1.3905455 -0.1381420 0.0736906 -0.2126431 -2.1410838 -0.1572308 0.1588021 -0.2657947 -3.0002264 55 O -2.1509853 -0.3493204 -0.3595517 -0.3595517 -2.1509853 0.3493204 -0.3493204 0.3595517 -2.1509853 56 O -2.1410838 0.1572308 0.2126431 0.2657947 -3.0002264 0.1588021 0.1381420 0.0736906 -1.3905455 57 O -2.1410838 -0.1572308 -0.2126431 -0.2657947 -3.0002264 0.1588021 -0.1381420 0.0736906 -1.3905455 58 O -1.3905455 -0.1381420 -0.0736906 -0.2126431 -2.1410838 0.1572308 -0.1588021 0.2657947 -3.0002264 59 O -1.5563661 -0.0000000 -0.1636579 -0.0000000 -2.9368530 -0.0000000 -0.1058955 -0.0000000 -2.4183575 60 O -1.3905455 -0.1381420 0.0736906 -0.2126431 -2.1410838 -0.1572308 0.1588021 -0.2657947 -3.0002264 61 O -1.3905455 -0.1381420 -0.0736906 -0.2126431 -2.1410838 0.1572308 -0.1588021 0.2657947 -3.0002264 62 O -3.0002264 0.1588021 0.2657947 0.0736906 -1.3905455 0.1381420 0.1572308 0.2126431 -2.1410838 63 O -3.0002264 -0.1588021 0.2657947 -0.0736906 -1.3905455 -0.1381420 0.1572308 -0.2126431 -2.1410838 64 O -2.1509853 0.3493204 -0.3595517 0.3595517 -2.1509853 -0.3493204 -0.3493204 -0.3595517 -2.1509853 65 O -2.1509853 0.3493204 0.3595517 0.3595517 -2.1509853 0.3493204 0.3493204 0.3595517 -2.1509853 66 O -2.1509853 0.3493204 -0.3595517 0.3595517 -2.1509853 -0.3493204 -0.3493204 -0.3595517 -2.1509853 67 O -2.4183575 -0.1058955 -0.0000000 -0.1636579 -1.5563661 -0.0000000 -0.0000000 -0.0000000 -2.9368530 68 O -1.3905455 0.1381420 0.0736906 0.2126431 -2.1410838 0.1572308 0.1588021 0.2657947 -3.0002264 ---------------------------------------------------------------------------- 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 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 5 ] 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: 0.44, Number of G-points: 305, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/11) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 11 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.242 ( 0.000 0.000 0.000) 0.000 1.242 ( 0.000 0.000 0.000) 0.000 1.242 ( 0.000 0.000 0.000) 0.000 1.302 ( 0.000 0.000 0.000) 0.000 1.302 ( 0.000 0.000 0.000) 0.000 1.302 ( 0.000 0.000 0.000) 0.000 1.484 ( 0.000 0.000 0.000) 0.000 1.484 ( 0.000 0.000 0.000) 0.000 1.484 ( 0.000 0.000 0.000) 0.000 1.761 ( 0.000 0.000 0.000) 0.000 1.761 ( 0.000 0.000 0.000) 0.000 1.761 ( 0.000 0.000 0.000) 0.000 2.537 ( 0.000 0.000 0.000) 0.000 2.537 ( 0.000 0.000 0.000) 0.000 2.537 ( 0.000 0.000 0.000) 0.000 2.749 ( 0.000 0.000 0.000) 0.000 2.749 ( 0.000 0.000 0.000) 0.000 2.987 ( 0.000 0.000 0.000) 0.000 2.987 ( 0.000 0.000 0.000) 0.000 2.987 ( 0.000 0.000 0.000) 0.000 3.080 ( 0.000 0.000 0.000) 0.000 3.080 ( 0.000 0.000 0.000) 0.000 3.536 ( 0.000 0.000 0.000) 0.000 3.536 ( 0.000 0.000 0.000) 0.000 3.536 ( 0.000 0.000 0.000) 0.000 3.826 ( 0.000 0.000 0.000) 0.000 3.826 ( 0.000 0.000 0.000) 0.000 3.826 ( 0.000 0.000 0.000) 0.000 3.850 ( 0.000 0.000 0.000) 0.000 3.850 ( 0.000 0.000 0.000) 0.000 3.850 ( 0.000 0.000 0.000) 0.000 3.892 ( 0.000 0.000 0.000) 0.000 3.892 ( 0.000 0.000 0.000) 0.000 3.892 ( 0.000 0.000 0.000) 0.000 4.200 ( 0.000 0.000 0.000) 0.000 4.200 ( 0.000 0.000 0.000) 0.000 4.200 ( 0.000 0.000 0.000) 0.000 4.458 ( 0.000 0.000 0.000) 0.000 4.458 ( 0.000 0.000 0.000) 0.000 4.458 ( 0.000 0.000 0.000) 0.000 4.495 ( 0.000 0.000 0.000) 0.000 4.994 ( 0.000 0.000 0.000) 0.000 5.158 ( 0.000 0.000 0.000) 0.000 5.158 ( 0.000 0.000 0.000) 0.000 5.158 ( 0.000 0.000 0.000) 0.000 5.429 ( 0.000 0.000 0.000) 0.000 5.429 ( 0.000 0.000 0.000) 0.000 5.429 ( 0.000 0.000 0.000) 0.000 5.454 ( 0.000 0.000 0.000) 0.000 5.454 ( 0.000 0.000 0.000) 0.000 5.454 ( 0.000 0.000 0.000) 0.000 5.489 ( 0.000 0.000 0.000) 0.000 5.489 ( 0.000 0.000 0.000) 0.000 5.505 ( 0.000 0.000 0.000) 0.000 5.505 ( 0.000 0.000 0.000) 0.000 5.505 ( 0.000 0.000 0.000) 0.000 5.563 ( 0.000 0.000 0.000) 0.000 5.563 ( 0.000 0.000 0.000) 0.000 5.563 ( 0.000 0.000 0.000) 0.000 5.602 ( 0.000 0.000 0.000) 0.000 5.602 ( 0.000 0.000 0.000) 0.000 5.602 ( 0.000 0.000 0.000) 0.000 5.744 ( 0.000 0.000 0.000) 0.000 5.744 ( 0.000 0.000 0.000) 0.000 5.744 ( 0.000 0.000 0.000) 0.000 5.903 ( 0.000 0.000 0.000) 0.000 6.191 ( 0.000 0.000 0.000) 0.000 6.358 ( 0.000 0.000 0.000) 0.000 6.358 ( 0.000 0.000 0.000) 0.000 6.358 ( 0.000 0.000 0.000) 0.000 6.654 ( 0.000 0.000 0.000) 0.000 6.654 ( 0.000 0.000 0.000) 0.000 6.770 ( 0.000 0.000 0.000) 0.000 7.549 ( 0.000 0.000 0.000) 0.000 7.549 ( 0.000 0.000 0.000) 0.000 7.828 ( 0.000 0.000 0.000) 0.000 7.828 ( 0.000 0.000 0.000) 0.000 7.828 ( 0.000 0.000 0.000) 0.000 7.840 ( 0.000 0.000 0.000) 0.000 7.840 ( 0.000 0.000 0.000) 0.000 7.840 ( 0.000 0.000 0.000) 0.000 7.941 ( 0.000 0.000 0.000) 0.000 7.941 ( 0.000 0.000 0.000) 0.000 7.941 ( 0.000 0.000 0.000) 0.000 8.304 ( 0.000 0.000 0.000) 0.000 8.304 ( 0.000 0.000 0.000) 0.000 8.304 ( 0.000 0.000 0.000) 0.000 8.742 ( 0.000 0.000 0.000) 0.000 8.742 ( 0.000 0.000 0.000) 0.000 9.054 ( 0.000 0.000 0.000) 0.000 9.054 ( 0.000 0.000 0.000) 0.000 9.209 ( 0.000 0.000 0.000) 0.000 9.604 ( 0.000 0.000 0.000) 0.000 9.604 ( 0.000 0.000 0.000) 0.000 9.604 ( 0.000 0.000 0.000) 0.000 9.744 ( 0.000 0.000 0.000) 0.000 9.744 ( 0.000 0.000 0.000) 0.000 9.744 ( 0.000 0.000 0.000) 0.000 9.948 ( 0.000 0.000 0.000) 0.000 9.948 ( 0.000 0.000 0.000) 0.000 9.948 ( 0.000 0.000 0.000) 0.000 10.023 ( 0.000 0.000 0.000) 0.000 10.023 ( 0.000 0.000 0.000) 0.000 10.023 ( 0.000 0.000 0.000) 0.000 10.122 ( 0.000 0.000 0.000) 0.000 11.772 ( 0.000 0.000 0.000) 0.000 11.772 ( 0.000 0.000 0.000) 0.000 11.772 ( 0.000 0.000 0.000) 0.000 11.938 ( 0.000 0.000 0.000) 0.000 11.938 ( 0.000 0.000 0.000) 0.000 11.938 ( 0.000 0.000 0.000) 0.000 12.186 ( 0.000 0.000 0.000) 0.000 12.186 ( 0.000 0.000 0.000) 0.000 12.186 ( 0.000 0.000 0.000) 0.000 12.371 ( 0.000 0.000 0.000) 0.000 12.371 ( 0.000 0.000 0.000) 0.000 12.371 ( 0.000 0.000 0.000) 0.000 12.480 ( 0.000 0.000 0.000) 0.000 12.480 ( 0.000 0.000 0.000) 0.000 12.480 ( 0.000 0.000 0.000) 0.000 12.691 ( 0.000 0.000 0.000) 0.000 12.691 ( 0.000 0.000 0.000) 0.000 12.691 ( 0.000 0.000 0.000) 0.000 12.815 ( 0.000 0.000 0.000) 0.000 12.815 ( 0.000 0.000 0.000) 0.000 12.815 ( 0.000 0.000 0.000) 0.000 12.893 ( 0.000 0.000 0.000) 0.000 12.893 ( 0.000 0.000 0.000) 0.000 12.893 ( 0.000 0.000 0.000) 0.000 12.982 ( 0.000 0.000 0.000) 0.000 13.017 ( 0.000 0.000 0.000) 0.000 13.017 ( 0.000 0.000 0.000) 0.000 13.594 ( 0.000 0.000 0.000) 0.000 13.594 ( 0.000 0.000 0.000) 0.000 13.594 ( 0.000 0.000 0.000) 0.000 13.595 ( 0.000 0.000 0.000) 0.000 13.595 ( 0.000 0.000 0.000) 0.000 13.595 ( 0.000 0.000 0.000) 0.000 13.610 ( 0.000 0.000 0.000) 0.000 13.610 ( 0.000 0.000 0.000) 0.000 13.933 ( 0.000 0.000 0.000) 0.000 13.933 ( 0.000 0.000 0.000) 0.000 14.027 ( 0.000 0.000 0.000) 0.000 14.027 ( 0.000 0.000 0.000) 0.000 14.027 ( 0.000 0.000 0.000) 0.000 14.064 ( 0.000 0.000 0.000) 0.000 14.064 ( 0.000 0.000 0.000) 0.000 14.136 ( 0.000 0.000 0.000) 0.000 14.136 ( 0.000 0.000 0.000) 0.000 14.136 ( 0.000 0.000 0.000) 0.000 14.840 ( 0.000 0.000 0.000) 0.000 15.136 ( 0.000 0.000 0.000) 0.000 15.168 ( 0.000 0.000 0.000) 0.000 15.576 ( 0.000 0.000 0.000) 0.000 15.576 ( 0.000 0.000 0.000) 0.000 15.576 ( 0.000 0.000 0.000) 0.000 15.682 ( 0.000 0.000 0.000) 0.000 15.682 ( 0.000 0.000 0.000) 0.000 15.682 ( 0.000 0.000 0.000) 0.000 16.525 ( 0.000 0.000 0.000) 0.000 16.525 ( 0.000 0.000 0.000) 0.000 16.525 ( 0.000 0.000 0.000) 0.000 16.672 ( 0.000 0.000 0.000) 0.000 16.672 ( 0.000 0.000 0.000) 0.000 16.672 ( 0.000 0.000 0.000) 0.000 16.856 ( 0.000 0.000 0.000) 0.000 16.954 ( 0.000 0.000 0.000) 0.000 16.954 ( 0.000 0.000 0.000) 0.000 16.954 ( 0.000 0.000 0.000) 0.000 17.563 ( 0.000 0.000 0.000) 0.000 17.563 ( 0.000 0.000 0.000) 0.000 17.563 ( 0.000 0.000 0.000) 0.000 17.706 ( 0.000 0.000 0.000) 0.000 17.706 ( 0.000 0.000 0.000) 0.000 17.715 ( 0.000 0.000 0.000) 0.000 17.715 ( 0.000 0.000 0.000) 0.000 17.956 ( 0.000 0.000 0.000) 0.000 18.565 ( 0.000 0.000 0.000) 0.000 18.950 ( 0.000 0.000 0.000) 0.000 18.950 ( 0.000 0.000 0.000) 0.000 18.950 ( 0.000 0.000 0.000) 0.000 19.037 ( 0.000 0.000 0.000) 0.000 19.037 ( 0.000 0.000 0.000) 0.000 19.037 ( 0.000 0.000 0.000) 0.000 20.167 ( 0.000 0.000 0.000) 0.000 20.167 ( 0.000 0.000 0.000) 0.000 20.167 ( 0.000 0.000 0.000) 0.000 20.169 ( 0.000 0.000 0.000) 0.000 20.169 ( 0.000 0.000 0.000) 0.000 20.169 ( 0.000 0.000 0.000) 0.000 21.068 ( 0.000 0.000 0.000) 0.000 21.068 ( 0.000 0.000 0.000) 0.000 22.011 ( 0.000 0.000 0.000) 0.000 22.011 ( 0.000 0.000 0.000) 0.000 22.011 ( 0.000 0.000 0.000) 0.000 22.099 ( 0.000 0.000 0.000) 0.000 22.099 ( 0.000 0.000 0.000) 0.000 22.099 ( 0.000 0.000 0.000) 0.000 22.385 ( 0.000 0.000 0.000) 0.000 22.385 ( 0.000 0.000 0.000) 0.000 22.878 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/11) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( 18.414 0.000 0.000) 18.414 0.427 ( 19.594 0.000 0.000) 19.594 0.998 ( 40.169 0.000 0.000) 40.169 1.133 ( -8.782 0.000 0.000) 8.782 1.180 ( -4.562 0.000 0.000) 4.562 1.279 ( 3.214 0.000 0.000) 3.214 1.309 ( 0.111 0.000 0.000) 0.111 1.311 ( 0.427 0.000 0.000) 0.427 1.336 ( 2.153 0.000 0.000) 2.153 1.440 ( -3.815 0.000 0.000) 3.815 1.470 ( -1.530 0.000 0.000) 1.530 1.508 ( 2.368 0.000 0.000) 2.368 1.778 ( 1.799 0.000 0.000) 1.799 1.794 ( 3.380 0.000 0.000) 3.380 2.240 ( 6.171 0.000 0.000) 6.171 2.422 ( -10.340 0.000 0.000) 10.340 2.424 ( -9.684 0.000 0.000) 9.684 2.747 ( 1.567 0.000 0.000) 1.567 2.791 ( 5.152 0.000 0.000) 5.152 2.820 ( 23.604 0.000 0.000) 23.604 2.947 ( -6.534 0.000 0.000) 6.534 2.988 ( -4.920 0.000 0.000) 4.920 2.993 ( 0.704 0.000 0.000) 0.704 3.062 ( 6.372 0.000 0.000) 6.372 3.173 ( 9.276 0.000 0.000) 9.276 3.427 ( -13.828 0.000 0.000) 13.828 3.572 ( 3.119 0.000 0.000) 3.119 3.587 ( 1.938 0.000 0.000) 1.938 3.609 ( -8.919 0.000 0.000) 8.919 3.629 ( -0.405 0.000 0.000) 0.405 3.799 ( -5.012 0.000 0.000) 5.012 3.801 ( -8.025 0.000 0.000) 8.025 3.827 ( -2.930 0.000 0.000) 2.930 3.845 ( -1.118 0.000 0.000) 1.118 3.853 ( -2.119 0.000 0.000) 2.119 4.036 ( 6.365 0.000 0.000) 6.365 4.091 ( 9.690 0.000 0.000) 9.690 4.213 ( -1.357 0.000 0.000) 1.357 4.259 ( 2.027 0.000 0.000) 2.027 4.290 ( 7.050 0.000 0.000) 7.050 4.491 ( 1.647 0.000 0.000) 1.647 4.523 ( 5.733 0.000 0.000) 5.733 4.577 ( 10.981 0.000 0.000) 10.981 4.580 ( 6.999 0.000 0.000) 6.999 4.993 ( 0.010 0.000 0.000) 0.010 5.151 ( -4.556 0.000 0.000) 4.556 5.164 ( 0.348 0.000 0.000) 0.348 5.175 ( 0.175 0.000 0.000) 0.175 5.252 ( -9.336 0.000 0.000) 9.336 5.285 ( -10.702 0.000 0.000) 10.702 5.367 ( -7.685 0.000 0.000) 7.685 5.371 ( -4.973 0.000 0.000) 4.973 5.441 ( -1.380 0.000 0.000) 1.380 5.443 ( -1.999 0.000 0.000) 1.999 5.450 ( -1.732 0.000 0.000) 1.732 5.472 ( -2.282 0.000 0.000) 2.282 5.482 ( -4.120 0.000 0.000) 4.120 5.494 ( -3.739 0.000 0.000) 3.739 5.515 ( 0.244 0.000 0.000) 0.244 5.519 ( -1.242 0.000 0.000) 1.242 5.555 ( -0.643 0.000 0.000) 0.643 5.604 ( 1.117 0.000 0.000) 1.117 5.650 ( 4.642 0.000 0.000) 4.642 5.677 ( 3.265 0.000 0.000) 3.265 5.760 ( -9.906 0.000 0.000) 9.906 5.831 ( 7.529 0.000 0.000) 7.529 5.861 ( 8.411 0.000 0.000) 8.411 5.875 ( 9.565 0.000 0.000) 9.565 5.991 ( 3.987 0.000 0.000) 3.987 6.188 ( -0.400 0.000 0.000) 0.400 6.313 ( -3.912 0.000 0.000) 3.912 6.315 ( -11.572 0.000 0.000) 11.572 6.329 ( -2.818 0.000 0.000) 2.818 6.540 ( -9.266 0.000 0.000) 9.266 6.811 ( 6.060 0.000 0.000) 6.060 6.855 ( 11.395 0.000 0.000) 11.395 7.390 ( -12.854 0.000 0.000) 12.854 7.543 ( -0.971 0.000 0.000) 0.971 7.747 ( -6.853 0.000 0.000) 6.853 7.796 ( -2.100 0.000 0.000) 2.100 7.800 ( -1.800 0.000 0.000) 1.800 7.836 ( -0.250 0.000 0.000) 0.250 7.852 ( 0.250 0.000 0.000) 0.250 7.891 ( -4.413 0.000 0.000) 4.413 7.995 ( 4.152 0.000 0.000) 4.152 8.020 ( 6.989 0.000 0.000) 6.989 8.029 ( 12.515 0.000 0.000) 12.515 8.283 ( -1.800 0.000 0.000) 1.800 8.344 ( 2.980 0.000 0.000) 2.980 8.346 ( 3.435 0.000 0.000) 3.435 8.641 ( -7.334 0.000 0.000) 7.334 8.735 ( -0.502 0.000 0.000) 0.502 8.931 ( -11.188 0.000 0.000) 11.188 9.004 ( -11.300 0.000 0.000) 11.300 9.134 ( 6.497 0.000 0.000) 6.497 9.458 ( -9.532 0.000 0.000) 9.532 9.568 ( -3.451 0.000 0.000) 3.451 9.598 ( -9.201 0.000 0.000) 9.201 9.639 ( 1.834 0.000 0.000) 1.834 9.761 ( 1.292 0.000 0.000) 1.292 9.811 ( 5.101 0.000 0.000) 5.101 9.938 ( -0.704 0.000 0.000) 0.704 9.988 ( -2.744 0.000 0.000) 2.744 10.071 ( 7.649 0.000 0.000) 7.649 10.097 ( -2.330 0.000 0.000) 2.330 10.123 ( 6.111 0.000 0.000) 6.111 10.243 ( 20.391 0.000 0.000) 20.391 10.700 ( 6.620 0.000 0.000) 6.620 11.769 ( -0.145 0.000 0.000) 0.145 11.793 ( 1.599 0.000 0.000) 1.599 11.839 ( 5.934 0.000 0.000) 5.934 11.910 ( -1.982 0.000 0.000) 1.982 11.950 ( 0.952 0.000 0.000) 0.952 12.157 ( -2.474 0.000 0.000) 2.474 12.177 ( -0.803 0.000 0.000) 0.803 12.200 ( 1.306 0.000 0.000) 1.306 12.359 ( -1.276 0.000 0.000) 1.276 12.383 ( 1.124 0.000 0.000) 1.124 12.386 ( 1.232 0.000 0.000) 1.232 12.448 ( -1.997 0.000 0.000) 1.997 12.454 ( -3.523 0.000 0.000) 3.523 12.463 ( -1.028 0.000 0.000) 1.028 12.558 ( -6.971 0.000 0.000) 6.971 12.590 ( -5.920 0.000 0.000) 5.920 12.617 ( -5.054 0.000 0.000) 5.054 12.696 ( -3.361 0.000 0.000) 3.361 12.826 ( 1.155 0.000 0.000) 1.155 12.861 ( 4.719 0.000 0.000) 4.719 12.882 ( 6.140 0.000 0.000) 6.140 12.986 ( -0.613 0.000 0.000) 0.613 13.010 ( 6.397 0.000 0.000) 6.397 13.029 ( 1.089 0.000 0.000) 1.089 13.049 ( 9.979 0.000 0.000) 9.979 13.105 ( 6.411 0.000 0.000) 6.411 13.129 ( -2.105 0.000 0.000) 2.105 13.447 ( -7.348 0.000 0.000) 7.348 13.492 ( -7.686 0.000 0.000) 7.686 13.543 ( -4.568 0.000 0.000) 4.568 13.594 ( 0.023 0.000 0.000) 0.023 13.602 ( -0.044 0.000 0.000) 0.044 13.613 ( 1.656 0.000 0.000) 1.656 13.656 ( 3.321 0.000 0.000) 3.321 13.760 ( 2.194 0.000 0.000) 2.194 13.940 ( 0.698 0.000 0.000) 0.698 13.992 ( -4.490 0.000 0.000) 4.490 14.012 ( -0.992 0.000 0.000) 0.992 14.033 ( 9.397 0.000 0.000) 9.397 14.046 ( -1.571 0.000 0.000) 1.571 14.069 ( 0.818 0.000 0.000) 0.818 14.151 ( 3.202 0.000 0.000) 3.202 14.183 ( 3.723 0.000 0.000) 3.723 14.213 ( 4.755 0.000 0.000) 4.755 14.878 ( 2.936 0.000 0.000) 2.936 14.915 ( -0.286 0.000 0.000) 0.286 15.136 ( 0.029 0.000 0.000) 0.029 15.163 ( -0.452 0.000 0.000) 0.452 15.547 ( -2.596 0.000 0.000) 2.596 15.551 ( -2.439 0.000 0.000) 2.439 15.645 ( -2.628 0.000 0.000) 2.628 15.663 ( -1.618 0.000 0.000) 1.618 15.722 ( 4.183 0.000 0.000) 4.183 15.918 ( 2.275 0.000 0.000) 2.275 16.442 ( -7.595 0.000 0.000) 7.595 16.464 ( -3.390 0.000 0.000) 3.390 16.486 ( -2.671 0.000 0.000) 2.671 16.710 ( 2.999 0.000 0.000) 2.999 16.718 ( -16.026 0.000 0.000) 16.026 16.751 ( 4.889 0.000 0.000) 4.889 16.961 ( 0.861 0.000 0.000) 0.861 17.002 ( 9.161 0.000 0.000) 9.161 17.010 ( 3.906 0.000 0.000) 3.906 17.215 ( -3.790 0.000 0.000) 3.790 17.372 ( -9.775 0.000 0.000) 9.775 17.542 ( -1.585 0.000 0.000) 1.585 17.565 ( -0.097 0.000 0.000) 0.097 17.710 ( -0.794 0.000 0.000) 0.794 17.711 ( 0.396 0.000 0.000) 0.396 17.780 ( -2.594 0.000 0.000) 2.594 17.864 ( 9.677 0.000 0.000) 9.677 18.006 ( 5.344 0.000 0.000) 5.344 18.600 ( 3.059 0.000 0.000) 3.059 18.873 ( -6.061 0.000 0.000) 6.061 18.957 ( 0.687 0.000 0.000) 0.687 19.003 ( 2.876 0.000 0.000) 2.876 19.045 ( 2.575 0.000 0.000) 2.575 19.090 ( 4.768 0.000 0.000) 4.768 20.049 ( -9.949 0.000 0.000) 9.949 20.053 ( -9.839 0.000 0.000) 9.839 20.165 ( -0.208 0.000 0.000) 0.208 20.165 ( -0.010 0.000 0.000) 0.010 20.166 ( -0.322 0.000 0.000) 0.322 20.168 ( -0.027 0.000 0.000) 0.027 20.857 ( -0.832 0.000 0.000) 0.832 21.007 ( -4.956 0.000 0.000) 4.956 21.182 ( 9.891 0.000 0.000) 9.891 21.983 ( -11.163 0.000 0.000) 11.163 22.018 ( 0.622 0.000 0.000) 0.622 22.061 ( 4.020 0.000 0.000) 4.020 22.089 ( -0.928 0.000 0.000) 0.928 22.132 ( 2.535 0.000 0.000) 2.535 22.155 ( 4.688 0.000 0.000) 4.688 22.376 ( -0.904 0.000 0.000) 0.904 22.498 ( 7.477 0.000 0.000) 7.477 22.849 ( -2.701 0.000 0.000) 2.701 ======================= Grid point 2 (3/11) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 10.732 0.000 0.000) 10.732 0.793 ( 12.979 0.000 0.000) 12.979 0.945 ( -6.284 0.000 0.000) 6.284 1.071 ( -7.161 0.000 0.000) 7.161 1.307 ( 0.576 0.000 0.000) 0.576 1.319 ( 0.194 0.000 0.000) 0.194 1.327 ( 2.478 0.000 0.000) 2.478 1.357 ( -0.304 0.000 0.000) 0.304 1.373 ( -0.954 0.000 0.000) 0.954 1.416 ( -3.497 0.000 0.000) 3.497 1.558 ( 10.336 0.000 0.000) 10.336 1.581 ( 3.733 0.000 0.000) 3.733 1.853 ( 5.625 0.000 0.000) 5.625 1.895 ( 4.856 0.000 0.000) 4.856 2.168 ( -10.567 0.000 0.000) 10.567 2.195 ( -10.253 0.000 0.000) 10.253 2.400 ( 10.455 0.000 0.000) 10.455 2.686 ( -14.930 0.000 0.000) 14.930 2.815 ( 3.807 0.000 0.000) 3.807 2.896 ( -3.787 0.000 0.000) 3.787 3.028 ( 3.211 0.000 0.000) 3.211 3.088 ( 22.363 0.000 0.000) 22.363 3.156 ( -9.014 0.000 0.000) 9.014 3.219 ( 7.111 0.000 0.000) 7.111 3.326 ( 16.631 0.000 0.000) 16.631 3.390 ( -9.017 0.000 0.000) 9.017 3.481 ( 2.514 0.000 0.000) 2.514 3.607 ( -8.818 0.000 0.000) 8.818 3.617 ( 7.722 0.000 0.000) 7.722 3.669 ( 2.650 0.000 0.000) 2.650 3.675 ( 2.232 0.000 0.000) 2.232 3.684 ( 3.255 0.000 0.000) 3.255 3.765 ( -1.980 0.000 0.000) 1.980 3.782 ( -4.494 0.000 0.000) 4.494 3.798 ( -3.085 0.000 0.000) 3.085 4.059 ( -15.283 0.000 0.000) 15.283 4.148 ( 4.429 0.000 0.000) 4.429 4.213 ( -0.883 0.000 0.000) 0.883 4.329 ( 7.120 0.000 0.000) 7.120 4.404 ( 1.704 0.000 0.000) 1.704 4.615 ( 9.727 0.000 0.000) 9.727 4.672 ( 7.817 0.000 0.000) 7.817 4.721 ( 3.971 0.000 0.000) 3.971 4.778 ( 2.730 0.000 0.000) 2.730 5.009 ( -7.516 0.000 0.000) 7.516 5.023 ( -6.884 0.000 0.000) 6.884 5.031 ( -0.145 0.000 0.000) 0.145 5.054 ( -1.458 0.000 0.000) 1.458 5.148 ( -3.601 0.000 0.000) 3.601 5.184 ( -8.953 0.000 0.000) 8.953 5.255 ( 3.284 0.000 0.000) 3.284 5.265 ( -2.690 0.000 0.000) 2.690 5.331 ( -6.315 0.000 0.000) 6.315 5.345 ( -5.025 0.000 0.000) 5.025 5.429 ( 0.177 0.000 0.000) 0.177 5.441 ( 1.078 0.000 0.000) 1.078 5.450 ( -1.443 0.000 0.000) 1.443 5.485 ( -2.034 0.000 0.000) 2.034 5.489 ( 0.940 0.000 0.000) 0.940 5.506 ( -0.142 0.000 0.000) 0.142 5.514 ( -1.656 0.000 0.000) 1.656 5.560 ( -6.803 0.000 0.000) 6.803 5.660 ( 2.815 0.000 0.000) 2.815 5.701 ( -0.734 0.000 0.000) 0.734 5.798 ( 9.245 0.000 0.000) 9.245 6.009 ( -7.807 0.000 0.000) 7.807 6.010 ( 7.638 0.000 0.000) 7.638 6.021 ( 5.966 0.000 0.000) 5.966 6.082 ( 8.771 0.000 0.000) 8.771 6.117 ( -1.296 0.000 0.000) 1.296 6.174 ( -0.113 0.000 0.000) 0.113 6.218 ( -4.148 0.000 0.000) 4.148 6.240 ( -5.188 0.000 0.000) 5.188 6.324 ( -10.446 0.000 0.000) 10.446 6.938 ( 6.975 0.000 0.000) 6.975 7.122 ( -10.984 0.000 0.000) 10.984 7.143 ( 14.487 0.000 0.000) 14.487 7.428 ( -11.323 0.000 0.000) 11.323 7.666 ( 1.648 0.000 0.000) 1.648 7.763 ( -0.769 0.000 0.000) 0.769 7.765 ( -6.484 0.000 0.000) 6.484 7.767 ( -1.085 0.000 0.000) 1.085 7.837 ( 0.399 0.000 0.000) 0.399 7.848 ( -0.517 0.000 0.000) 0.517 8.090 ( 4.479 0.000 0.000) 4.479 8.151 ( 1.145 0.000 0.000) 1.145 8.274 ( 3.936 0.000 0.000) 3.936 8.338 ( 15.432 0.000 0.000) 15.432 8.370 ( -1.916 0.000 0.000) 1.916 8.424 ( 3.652 0.000 0.000) 3.652 8.513 ( -4.371 0.000 0.000) 4.371 8.660 ( -13.972 0.000 0.000) 13.972 8.737 ( 1.311 0.000 0.000) 1.311 8.814 ( -6.452 0.000 0.000) 6.452 9.298 ( 8.351 0.000 0.000) 8.351 9.320 ( -1.899 0.000 0.000) 1.899 9.394 ( -8.039 0.000 0.000) 8.039 9.460 ( -6.677 0.000 0.000) 6.677 9.715 ( 4.166 0.000 0.000) 4.166 9.776 ( -0.788 0.000 0.000) 0.788 9.919 ( -0.886 0.000 0.000) 0.886 9.925 ( -2.134 0.000 0.000) 2.134 9.926 ( 5.410 0.000 0.000) 5.410 10.028 ( -4.168 0.000 0.000) 4.168 10.198 ( 3.685 0.000 0.000) 3.685 10.215 ( 2.052 0.000 0.000) 2.052 10.619 ( 13.611 0.000 0.000) 13.611 10.777 ( -1.179 0.000 0.000) 1.179 11.774 ( 0.799 0.000 0.000) 0.799 11.801 ( -1.258 0.000 0.000) 1.258 11.908 ( 2.288 0.000 0.000) 2.288 11.956 ( -1.139 0.000 0.000) 1.139 11.985 ( 6.772 0.000 0.000) 6.772 12.093 ( -3.662 0.000 0.000) 3.662 12.178 ( 2.026 0.000 0.000) 2.026 12.231 ( 0.618 0.000 0.000) 0.618 12.316 ( -5.779 0.000 0.000) 5.779 12.316 ( -2.484 0.000 0.000) 2.484 12.406 ( 0.463 0.000 0.000) 0.463 12.413 ( -0.969 0.000 0.000) 0.969 12.416 ( 1.408 0.000 0.000) 1.408 12.444 ( -1.133 0.000 0.000) 1.133 12.502 ( -0.436 0.000 0.000) 0.436 12.509 ( -1.555 0.000 0.000) 1.555 12.548 ( -0.196 0.000 0.000) 0.196 12.607 ( -4.530 0.000 0.000) 4.530 12.866 ( 2.701 0.000 0.000) 2.701 12.936 ( -3.548 0.000 0.000) 3.548 12.967 ( 4.481 0.000 0.000) 4.481 13.001 ( 2.641 0.000 0.000) 2.641 13.059 ( 1.659 0.000 0.000) 1.659 13.094 ( -1.560 0.000 0.000) 1.560 13.129 ( 6.544 0.000 0.000) 6.544 13.232 ( 5.247 0.000 0.000) 5.247 13.248 ( 7.796 0.000 0.000) 7.796 13.311 ( -8.132 0.000 0.000) 8.132 13.328 ( -4.401 0.000 0.000) 4.401 13.420 ( -6.921 0.000 0.000) 6.921 13.595 ( 0.138 0.000 0.000) 0.138 13.599 ( -0.194 0.000 0.000) 0.194 13.654 ( 2.072 0.000 0.000) 2.072 13.689 ( -0.781 0.000 0.000) 0.781 13.806 ( 3.569 0.000 0.000) 3.569 13.896 ( -4.602 0.000 0.000) 4.602 13.964 ( 1.613 0.000 0.000) 1.613 14.005 ( -2.120 0.000 0.000) 2.120 14.005 ( 0.678 0.000 0.000) 0.678 14.040 ( -2.233 0.000 0.000) 2.233 14.231 ( 7.169 0.000 0.000) 7.169 14.243 ( 3.409 0.000 0.000) 3.409 14.255 ( 2.166 0.000 0.000) 2.166 14.289 ( 1.402 0.000 0.000) 1.402 14.915 ( 0.493 0.000 0.000) 0.493 14.923 ( 0.634 0.000 0.000) 0.634 15.139 ( 0.365 0.000 0.000) 0.365 15.151 ( -0.657 0.000 0.000) 0.657 15.487 ( -2.253 0.000 0.000) 2.253 15.487 ( -2.439 0.000 0.000) 2.439 15.613 ( -0.256 0.000 0.000) 0.256 15.627 ( -1.463 0.000 0.000) 1.463 15.879 ( 10.510 0.000 0.000) 10.510 15.984 ( 2.915 0.000 0.000) 2.915 16.257 ( -7.718 0.000 0.000) 7.718 16.332 ( -16.662 0.000 0.000) 16.662 16.423 ( -0.439 0.000 0.000) 0.439 16.438 ( -1.675 0.000 0.000) 1.675 16.778 ( 2.993 0.000 0.000) 2.993 16.812 ( 0.326 0.000 0.000) 0.326 17.005 ( 3.248 0.000 0.000) 3.248 17.056 ( -0.395 0.000 0.000) 0.395 17.185 ( 0.497 0.000 0.000) 0.497 17.229 ( -4.044 0.000 0.000) 4.044 17.268 ( 14.777 0.000 0.000) 14.777 17.525 ( 0.407 0.000 0.000) 0.407 17.550 ( -1.337 0.000 0.000) 1.337 17.573 ( -12.702 0.000 0.000) 12.702 17.720 ( 0.399 0.000 0.000) 0.399 17.728 ( -0.509 0.000 0.000) 0.509 18.023 ( 5.192 0.000 0.000) 5.192 18.078 ( 0.319 0.000 0.000) 0.319 18.676 ( 3.751 0.000 0.000) 3.751 18.757 ( -4.389 0.000 0.000) 4.389 18.978 ( 1.185 0.000 0.000) 1.185 19.003 ( -1.037 0.000 0.000) 1.037 19.180 ( 6.631 0.000 0.000) 6.631 19.205 ( 4.423 0.000 0.000) 4.423 19.831 ( -8.004 0.000 0.000) 8.004 19.833 ( -8.252 0.000 0.000) 8.252 20.160 ( -0.169 0.000 0.000) 0.169 20.160 ( -0.200 0.000 0.000) 0.200 20.166 ( 0.071 0.000 0.000) 0.071 20.168 ( -0.046 0.000 0.000) 0.046 20.852 ( 0.807 0.000 0.000) 0.807 20.904 ( -4.104 0.000 0.000) 4.104 21.437 ( 13.473 0.000 0.000) 13.473 21.722 ( -13.300 0.000 0.000) 13.300 22.037 ( 1.150 0.000 0.000) 1.150 22.064 ( -1.326 0.000 0.000) 1.326 22.144 ( 3.089 0.000 0.000) 3.089 22.171 ( 0.535 0.000 0.000) 0.535 22.261 ( 4.741 0.000 0.000) 4.741 22.340 ( -2.680 0.000 0.000) 2.680 22.648 ( 6.562 0.000 0.000) 6.562 22.769 ( -4.895 0.000 0.000) 4.895 ======================= Grid point 6 (4/11) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 10.989 12.437 0.000) 16.597 0.744 ( 14.114 12.680 0.000) 18.973 1.136 ( -0.479 -5.401 0.000) 5.422 1.150 ( -7.021 0.372 0.000) 7.030 1.194 ( 10.534 8.331 0.000) 13.430 1.232 ( 4.378 4.091 0.000) 5.992 1.291 ( -2.752 -0.623 0.000) 2.822 1.326 ( 1.694 0.605 0.000) 1.798 1.328 ( 0.869 -0.492 0.000) 0.998 1.433 ( -2.925 -1.082 0.000) 3.119 1.481 ( 5.360 3.645 0.000) 6.482 1.535 ( 2.068 3.095 0.000) 3.723 1.801 ( 1.022 2.364 0.000) 2.575 1.865 ( 6.069 1.847 0.000) 6.344 2.307 ( 1.947 5.265 0.000) 5.614 2.337 ( -3.443 -0.909 0.000) 3.561 2.639 ( 12.286 -15.041 0.000) 19.421 2.668 ( -12.829 16.772 0.000) 21.116 2.707 ( 2.866 -4.055 0.000) 4.966 2.767 ( -0.634 2.636 0.000) 2.711 2.823 ( -5.284 -4.327 0.000) 6.830 2.926 ( 1.679 -2.611 0.000) 3.104 3.066 ( -3.386 0.776 0.000) 3.474 3.114 ( 7.986 3.373 0.000) 8.669 3.310 ( -17.053 -9.543 0.000) 19.541 3.314 ( 11.600 12.178 0.000) 16.818 3.497 ( 2.673 -5.347 0.000) 5.978 3.565 ( 0.250 0.051 0.000) 0.255 3.635 ( 2.470 2.729 0.000) 3.681 3.662 ( 3.896 4.566 0.000) 6.002 3.747 ( -4.678 -3.508 0.000) 5.847 3.779 ( -1.372 -2.135 0.000) 2.538 3.856 ( 1.285 -2.719 0.000) 3.008 3.879 ( -0.209 1.709 0.000) 1.722 3.929 ( 1.803 2.277 0.000) 2.905 4.109 ( 1.717 7.303 0.000) 7.503 4.133 ( 6.859 1.871 0.000) 7.109 4.234 ( -1.348 1.228 0.000) 1.823 4.288 ( 0.577 2.758 0.000) 2.818 4.293 ( 2.503 -0.135 0.000) 2.507 4.538 ( 2.314 4.487 0.000) 5.049 4.557 ( 6.933 -0.295 0.000) 6.939 4.570 ( 1.665 4.462 0.000) 4.763 4.655 ( 5.181 6.565 0.000) 8.363 4.999 ( 1.160 0.442 0.000) 1.241 5.130 ( -2.842 -0.697 0.000) 2.926 5.151 ( -2.320 -5.609 0.000) 6.069 5.161 ( 0.137 -3.492 0.000) 3.494 5.213 ( -3.311 -5.968 0.000) 6.825 5.260 ( -10.982 -0.319 0.000) 10.986 5.264 ( -6.610 -2.471 0.000) 7.057 5.324 ( -5.557 -3.754 0.000) 6.706 5.358 ( -0.854 -7.083 0.000) 7.135 5.365 ( 0.373 -3.479 0.000) 3.499 5.418 ( -3.951 -2.092 0.000) 4.471 5.423 ( -2.385 -0.587 0.000) 2.456 5.436 ( -4.538 -3.614 0.000) 5.801 5.454 ( -0.341 -4.610 0.000) 4.622 5.515 ( -1.114 0.101 0.000) 1.119 5.572 ( 0.686 0.202 0.000) 0.715 5.585 ( 2.429 -0.170 0.000) 2.435 5.655 ( -3.973 0.146 0.000) 3.976 5.656 ( 2.123 3.536 0.000) 4.125 5.739 ( 7.275 1.774 0.000) 7.488 5.774 ( -1.983 2.160 0.000) 2.932 5.856 ( 5.492 -0.649 0.000) 5.531 5.869 ( 2.006 8.039 0.000) 8.286 5.968 ( 7.147 5.951 0.000) 9.300 6.064 ( 4.417 4.745 0.000) 6.483 6.189 ( -0.140 -0.204 0.000) 0.247 6.198 ( -5.457 -3.390 0.000) 6.424 6.291 ( -3.104 -2.057 0.000) 3.724 6.305 ( -4.470 -7.597 0.000) 8.814 6.585 ( -3.791 -2.984 0.000) 4.824 6.814 ( 3.863 4.611 0.000) 6.015 6.870 ( 4.446 3.573 0.000) 5.704 7.348 ( -8.243 -5.522 0.000) 9.922 7.448 ( -3.393 -6.497 0.000) 7.330 7.618 ( -8.369 -8.256 0.000) 11.756 7.768 ( -3.047 -5.176 0.000) 6.006 7.832 ( -0.079 -0.605 0.000) 0.610 7.849 ( -0.067 1.776 0.000) 1.777 7.861 ( -2.518 -0.903 0.000) 2.674 7.889 ( 0.000 -0.922 0.000) 0.922 8.048 ( 6.544 2.424 0.000) 6.979 8.057 ( 3.202 5.785 0.000) 6.612 8.094 ( 7.102 9.105 0.000) 11.548 8.306 ( 2.940 -2.689 0.000) 3.984 8.339 ( -0.132 4.026 0.000) 4.028 8.352 ( 0.144 0.149 0.000) 0.207 8.495 ( -5.817 -8.004 0.000) 9.894 8.664 ( -4.931 -2.075 0.000) 5.350 8.811 ( -12.958 -10.011 0.000) 16.375 8.941 ( -3.478 -5.272 0.000) 6.316 9.094 ( 0.596 1.130 0.000) 1.278 9.426 ( -2.905 -9.736 0.000) 10.160 9.562 ( -4.968 6.128 0.000) 7.889 9.601 ( 2.864 -3.103 0.000) 4.223 9.658 ( 3.852 -9.386 0.000) 10.145 9.682 ( -6.764 3.724 0.000) 7.721 9.820 ( 0.620 4.429 0.000) 4.472 10.009 ( -4.084 2.323 0.000) 4.698 10.103 ( 0.159 6.105 0.000) 6.107 10.117 ( 0.768 3.017 0.000) 3.113 10.182 ( 14.404 1.406 0.000) 14.473 10.237 ( 12.024 1.833 0.000) 12.163 10.326 ( 7.693 13.551 0.000) 15.582 10.648 ( 0.349 2.111 0.000) 2.140 11.795 ( 2.026 0.045 0.000) 2.026 11.820 ( -1.476 4.269 0.000) 4.517 11.855 ( 4.833 0.655 0.000) 4.877 11.916 ( -3.518 0.775 0.000) 3.602 11.935 ( 2.632 -0.292 0.000) 2.648 12.145 ( 0.010 -1.800 0.000) 1.800 12.190 ( -0.962 1.238 0.000) 1.568 12.194 ( 1.180 -0.246 0.000) 1.205 12.347 ( -3.048 -1.650 0.000) 3.466 12.355 ( -0.913 -2.825 0.000) 2.969 12.399 ( 1.009 1.181 0.000) 1.553 12.429 ( -2.950 -0.908 0.000) 3.086 12.452 ( -0.066 -1.721 0.000) 1.722 12.454 ( -0.885 -0.018 0.000) 0.885 12.470 ( -2.585 -3.485 0.000) 4.339 12.480 ( -3.487 -4.092 0.000) 5.377 12.640 ( -0.588 -0.564 0.000) 0.815 12.802 ( -3.670 4.726 0.000) 5.983 12.878 ( 2.195 3.353 0.000) 4.008 12.897 ( 6.215 -3.698 0.000) 7.232 12.902 ( 3.834 3.686 0.000) 5.318 12.985 ( 2.259 0.904 0.000) 2.433 13.003 ( 2.209 0.793 0.000) 2.347 13.046 ( 0.420 6.972 0.000) 6.984 13.112 ( 4.210 1.153 0.000) 4.365 13.139 ( 2.678 4.039 0.000) 4.846 13.183 ( 0.257 0.589 0.000) 0.643 13.357 ( -3.109 -8.505 0.000) 9.055 13.485 ( -3.319 -2.685 0.000) 4.269 13.505 ( -4.496 -0.117 0.000) 4.498 13.564 ( -1.205 -1.925 0.000) 2.271 13.564 ( -1.471 0.487 0.000) 1.549 13.626 ( 1.937 1.323 0.000) 2.346 13.724 ( 2.277 -1.631 0.000) 2.801 13.759 ( -1.028 -1.461 0.000) 1.786 13.855 ( -0.951 6.190 0.000) 6.263 13.935 ( -3.425 -5.451 0.000) 6.438 13.976 ( 2.436 0.534 0.000) 2.493 14.003 ( -3.047 -0.639 0.000) 3.113 14.091 ( 1.972 -0.334 0.000) 2.000 14.162 ( 2.208 0.984 0.000) 2.418 14.171 ( 4.370 -0.660 0.000) 4.420 14.316 ( 6.435 8.431 0.000) 10.606 14.333 ( 7.827 13.518 0.000) 15.620 14.912 ( 3.034 2.520 0.000) 3.944 14.917 ( 0.767 -0.984 0.000) 1.247 15.136 ( 0.068 0.059 0.000) 0.090 15.159 ( -0.336 -0.351 0.000) 0.486 15.531 ( -1.626 -1.759 0.000) 2.395 15.538 ( -1.679 -1.591 0.000) 2.313 15.627 ( -1.073 -2.594 0.000) 2.807 15.652 ( -2.017 -0.250 0.000) 2.032 15.715 ( 1.201 0.876 0.000) 1.487 15.916 ( -1.317 1.418 0.000) 1.935 16.347 ( -6.416 -6.240 0.000) 8.950 16.383 ( -5.619 -7.565 0.000) 9.423 16.487 ( 0.006 -2.391 0.000) 2.391 16.657 ( -1.836 -8.412 0.000) 8.611 16.754 ( 0.663 3.798 0.000) 3.855 16.780 ( -0.433 -0.784 0.000) 0.896 16.833 ( -6.264 4.053 0.000) 7.461 16.974 ( -0.030 -2.699 0.000) 2.700 17.122 ( 6.147 8.042 0.000) 10.122 17.239 ( 1.515 -2.325 0.000) 2.775 17.315 ( -5.703 -5.008 0.000) 7.590 17.447 ( -2.052 -3.056 0.000) 3.681 17.528 ( -0.525 -3.854 0.000) 3.889 17.743 ( -2.533 0.135 0.000) 2.536 17.798 ( 0.250 5.666 0.000) 5.671 17.851 ( 2.203 0.743 0.000) 2.324 17.906 ( 7.991 5.035 0.000) 9.445 18.017 ( 2.850 3.069 0.000) 4.188 18.632 ( 2.873 2.832 0.000) 4.034 18.886 ( 1.172 -5.104 0.000) 5.237 18.931 ( -6.553 4.689 0.000) 8.057 19.001 ( -0.351 1.074 0.000) 1.130 19.041 ( 2.710 1.012 0.000) 2.893 19.085 ( 4.700 -0.402 0.000) 4.717 20.020 ( -2.985 -8.044 0.000) 8.580 20.034 ( -2.888 -8.067 0.000) 8.568 20.057 ( -7.944 -1.978 0.000) 8.187 20.059 ( -7.697 -2.244 0.000) 8.017 20.165 ( 0.006 -0.250 0.000) 0.251 20.166 ( -0.021 -0.285 0.000) 0.285 20.919 ( 2.131 2.260 0.000) 3.106 21.050 ( -0.630 0.525 0.000) 0.821 21.200 ( 6.173 4.767 0.000) 7.799 21.838 ( -5.927 -7.573 0.000) 9.617 22.065 ( 3.828 0.460 0.000) 3.855 22.097 ( -3.717 1.877 0.000) 4.165 22.104 ( -1.846 1.873 0.000) 2.630 22.125 ( 2.387 -0.765 0.000) 2.507 22.222 ( 4.884 4.808 0.000) 6.854 22.435 ( 3.574 -0.149 0.000) 3.577 22.486 ( 2.008 4.546 0.000) 4.970 22.820 ( -2.730 -2.722 0.000) 3.856 ======================= Grid point 7 (5/11) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 8.216 5.098 0.000) 9.669 0.930 ( -2.288 6.229 0.000) 6.636 0.993 ( 1.952 4.916 0.000) 5.290 1.103 ( -3.120 1.147 0.000) 3.324 1.241 ( 1.187 -5.127 0.000) 5.262 1.259 ( -0.614 -4.364 0.000) 4.407 1.321 ( -0.200 -1.496 0.000) 1.510 1.335 ( 0.829 -0.294 0.000) 0.880 1.367 ( 0.871 -3.148 0.000) 3.266 1.391 ( -1.126 -0.341 0.000) 1.176 1.588 ( 3.093 2.279 0.000) 3.842 1.626 ( 2.256 5.293 0.000) 5.753 1.863 ( 5.460 0.382 0.000) 5.473 1.980 ( 0.733 0.445 0.000) 0.857 2.148 ( -1.819 -2.908 0.000) 3.430 2.349 ( -14.750 3.638 0.000) 15.192 2.446 ( 6.766 11.816 0.000) 13.616 2.614 ( -7.459 -0.383 0.000) 7.469 2.757 ( -0.001 -3.104 0.000) 3.104 2.771 ( -2.060 -4.719 0.000) 5.149 2.956 ( -1.746 -2.625 0.000) 3.153 2.994 ( -0.092 -6.931 0.000) 6.931 3.090 ( 14.196 -2.147 0.000) 14.358 3.212 ( 7.199 -6.552 0.000) 9.734 3.276 ( 9.167 3.162 0.000) 9.697 3.520 ( 2.403 4.876 0.000) 5.436 3.582 ( 0.444 0.098 0.000) 0.454 3.601 ( -2.856 1.754 0.000) 3.352 3.652 ( 12.682 8.833 0.000) 15.455 3.698 ( -0.704 0.733 0.000) 1.016 3.724 ( 2.093 1.426 0.000) 2.533 3.779 ( 2.322 4.402 0.000) 4.977 3.811 ( -1.643 6.039 0.000) 6.259 3.836 ( -2.404 4.129 0.000) 4.778 3.896 ( -4.563 8.510 0.000) 9.656 4.078 ( -14.391 2.282 0.000) 14.570 4.168 ( 3.401 1.619 0.000) 3.767 4.214 ( -0.045 -0.336 0.000) 0.339 4.325 ( 2.228 -1.261 0.000) 2.560 4.336 ( 1.252 -5.309 0.000) 5.455 4.647 ( 8.127 2.937 0.000) 8.641 4.652 ( 5.246 -1.511 0.000) 5.459 4.710 ( 3.934 -5.104 0.000) 6.444 4.763 ( 2.800 3.149 0.000) 4.214 5.029 ( -6.121 1.477 0.000) 6.297 5.037 ( -9.178 0.920 0.000) 9.224 5.056 ( -3.680 0.187 0.000) 3.685 5.060 ( 4.149 1.042 0.000) 4.278 5.084 ( -3.482 -5.311 0.000) 6.350 5.178 ( -5.980 -1.128 0.000) 6.086 5.193 ( 0.462 -3.169 0.000) 3.203 5.219 ( 2.133 -3.705 0.000) 4.275 5.282 ( -6.094 -4.619 0.000) 7.647 5.314 ( -5.481 -3.823 0.000) 6.683 5.359 ( -0.702 -3.529 0.000) 3.598 5.363 ( -1.132 -2.300 0.000) 2.563 5.442 ( 2.894 -0.657 0.000) 2.968 5.459 ( 0.353 -3.294 0.000) 3.313 5.488 ( -1.282 -1.121 0.000) 1.703 5.527 ( -4.233 1.469 0.000) 4.480 5.574 ( -1.360 3.827 0.000) 4.062 5.575 ( -1.686 0.691 0.000) 1.822 5.734 ( 2.646 1.266 0.000) 2.934 5.746 ( 0.016 4.925 0.000) 4.925 5.872 ( 6.309 6.457 0.000) 9.027 5.967 ( 6.395 -1.409 0.000) 6.548 5.971 ( 2.955 -1.941 0.000) 3.535 6.055 ( -6.418 1.163 0.000) 6.523 6.109 ( 2.656 1.588 0.000) 3.095 6.155 ( 2.977 3.053 0.000) 4.264 6.180 ( -5.897 -2.807 0.000) 6.531 6.208 ( 5.448 1.652 0.000) 5.693 6.223 ( -3.058 1.502 0.000) 3.407 6.401 ( -10.457 4.394 0.000) 11.342 6.947 ( 6.503 0.006 0.000) 6.503 7.053 ( 12.262 -5.461 0.000) 13.423 7.116 ( -10.198 -0.550 0.000) 10.213 7.317 ( -11.563 -8.595 0.000) 14.408 7.550 ( 3.059 -9.818 0.000) 10.284 7.659 ( -6.385 -9.407 0.000) 11.369 7.807 ( -1.056 1.498 0.000) 1.833 7.809 ( -1.388 1.655 0.000) 2.159 7.859 ( 0.598 2.076 0.000) 2.160 7.873 ( -0.819 1.866 0.000) 2.037 8.132 ( 3.383 3.891 0.000) 5.156 8.165 ( 1.780 1.681 0.000) 2.449 8.263 ( 6.824 0.447 0.000) 6.838 8.342 ( -1.316 -2.082 0.000) 2.463 8.378 ( 4.393 -2.404 0.000) 5.008 8.405 ( 5.766 -3.184 0.000) 6.587 8.514 ( 7.656 2.109 0.000) 7.941 8.544 ( -5.742 -6.555 0.000) 8.714 8.555 ( -10.848 -9.645 0.000) 14.515 8.752 ( -11.923 3.146 0.000) 12.331 9.201 ( 6.930 -7.756 0.000) 10.401 9.337 ( -5.582 -9.483 0.000) 11.004 9.489 ( -0.887 9.671 0.000) 9.712 9.538 ( -5.306 8.191 0.000) 9.760 9.679 ( 3.777 -3.855 0.000) 5.397 9.724 ( 0.853 -7.992 0.000) 8.037 9.835 ( 1.780 2.982 0.000) 3.473 9.913 ( -4.706 0.633 0.000) 4.749 10.100 ( 0.415 7.040 0.000) 7.052 10.116 ( -0.708 5.620 0.000) 5.665 10.360 ( 3.433 12.495 0.000) 12.958 10.373 ( 2.195 11.246 0.000) 11.458 10.570 ( 11.188 -3.826 0.000) 11.824 10.690 ( -0.041 -6.118 0.000) 6.118 11.793 ( -0.582 1.475 0.000) 1.586 11.807 ( -1.575 0.499 0.000) 1.652 11.888 ( 2.110 -1.216 0.000) 2.435 11.921 ( 0.430 -2.132 0.000) 2.175 12.035 ( 5.812 3.447 0.000) 6.758 12.127 ( -2.436 2.112 0.000) 3.224 12.180 ( 1.184 0.321 0.000) 1.227 12.225 ( 1.413 -0.513 0.000) 1.504 12.265 ( -5.316 -3.057 0.000) 6.133 12.279 ( -2.879 -2.623 0.000) 3.894 12.401 ( 0.178 -0.315 0.000) 0.361 12.408 ( -0.368 -0.458 0.000) 0.588 12.435 ( -0.189 0.911 0.000) 0.931 12.438 ( -0.270 0.522 0.000) 0.588 12.463 ( 0.087 -2.045 0.000) 2.047 12.467 ( 0.187 -2.305 0.000) 2.312 12.627 ( 1.335 5.721 0.000) 5.875 12.710 ( -5.186 6.627 0.000) 8.415 12.929 ( 2.326 4.020 0.000) 4.645 12.955 ( 0.838 0.055 0.000) 0.839 12.988 ( 3.788 2.722 0.000) 4.665 13.038 ( -1.030 4.065 0.000) 4.193 13.064 ( 3.601 -2.181 0.000) 4.210 13.074 ( 3.547 -0.523 0.000) 3.585 13.142 ( -2.907 1.938 0.000) 3.494 13.148 ( -2.825 -2.841 0.000) 4.006 13.208 ( 4.886 -3.769 0.000) 6.171 13.300 ( -3.519 -8.546 0.000) 9.242 13.426 ( -1.600 6.442 0.000) 6.638 13.427 ( -1.334 4.823 0.000) 5.004 13.548 ( -0.210 -2.705 0.000) 2.713 13.551 ( -0.375 -3.459 0.000) 3.479 13.673 ( 2.143 1.254 0.000) 2.484 13.714 ( -2.033 -0.430 0.000) 2.078 13.778 ( 3.130 -4.827 0.000) 5.753 13.854 ( -4.021 -6.393 0.000) 7.552 13.881 ( 1.928 2.612 0.000) 3.246 13.935 ( -3.118 0.724 0.000) 3.201 14.040 ( 2.542 -0.496 0.000) 2.590 14.079 ( -1.487 -0.229 0.000) 1.505 14.246 ( 3.171 0.489 0.000) 3.208 14.254 ( 2.484 0.124 0.000) 2.487 14.432 ( 3.500 11.827 0.000) 12.334 14.441 ( 2.588 15.449 0.000) 15.664 14.959 ( 2.769 3.451 0.000) 4.425 14.977 ( 1.912 4.674 0.000) 5.050 15.140 ( 0.316 0.066 0.000) 0.323 15.150 ( -0.542 -0.082 0.000) 0.549 15.480 ( -2.380 -0.583 0.000) 2.450 15.484 ( -2.611 -0.549 0.000) 2.668 15.608 ( -0.670 -1.645 0.000) 1.776 15.608 ( -1.059 -0.268 0.000) 1.092 15.791 ( 5.076 -7.893 0.000) 9.384 15.872 ( -2.466 -8.463 0.000) 8.815 16.224 ( -3.149 -2.070 0.000) 3.768 16.275 ( -5.932 -4.163 0.000) 7.247 16.476 ( -0.420 0.919 0.000) 1.010 16.514 ( -5.810 3.128 0.000) 6.599 16.784 ( 1.833 0.898 0.000) 2.042 16.809 ( 3.680 -2.807 0.000) 4.628 16.814 ( 0.487 -5.520 0.000) 5.541 16.920 ( -4.798 -8.173 0.000) 9.477 17.204 ( 1.115 -1.337 0.000) 1.741 17.229 ( -2.016 -1.334 0.000) 2.418 17.373 ( 11.405 7.579 0.000) 13.693 17.465 ( 2.314 -3.049 0.000) 3.828 17.511 ( -1.505 -3.259 0.000) 3.590 17.617 ( -9.871 3.462 0.000) 10.461 17.797 ( 0.481 5.096 0.000) 5.118 17.822 ( -2.020 4.119 0.000) 4.587 18.049 ( 4.358 2.447 0.000) 4.998 18.083 ( 1.211 1.125 0.000) 1.653 18.706 ( 3.801 2.474 0.000) 4.535 18.796 ( -5.252 3.294 0.000) 6.200 18.920 ( 1.746 -4.276 0.000) 4.619 18.958 ( -1.898 -2.711 0.000) 3.309 19.181 ( 6.515 0.237 0.000) 6.519 19.202 ( 4.643 -0.193 0.000) 4.647 19.831 ( -7.964 -0.033 0.000) 7.964 19.833 ( -8.220 -0.044 0.000) 8.220 20.019 ( -0.060 -10.567 0.000) 10.567 20.026 ( -0.603 -10.575 0.000) 10.592 20.165 ( 0.017 -0.244 0.000) 0.245 20.166 ( -0.013 -0.257 0.000) 0.257 20.939 ( 0.837 5.864 0.000) 5.923 20.982 ( -3.422 5.869 0.000) 6.794 21.427 ( 12.725 -0.886 0.000) 12.756 21.679 ( -10.322 -4.494 0.000) 11.258 22.034 ( -0.489 0.916 0.000) 1.038 22.059 ( -2.093 0.452 0.000) 2.141 22.144 ( 2.825 0.082 0.000) 2.826 22.166 ( 0.768 -0.425 0.000) 0.877 22.330 ( 4.835 5.056 0.000) 6.995 22.412 ( -2.921 5.271 0.000) 6.026 22.616 ( 6.699 -2.428 0.000) 7.126 22.739 ( -4.925 -2.678 0.000) 5.606 ======================= Grid point 11 (6/11) ======================= q-point: ( 0.20 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 3.808 11.438 0.000) 12.055 0.890 ( 9.686 2.913 0.000) 10.114 1.005 ( 4.106 -4.371 0.000) 5.997 1.085 ( 0.404 -5.988 0.000) 6.002 1.226 ( -6.000 2.249 0.000) 6.408 1.273 ( -5.477 -1.619 0.000) 5.711 1.316 ( -0.376 0.654 0.000) 0.755 1.322 ( -0.443 -0.161 0.000) 0.471 1.346 ( -2.100 1.157 0.000) 2.398 1.393 ( -2.408 -2.526 0.000) 3.490 1.628 ( 3.813 4.796 0.000) 6.127 1.658 ( 7.621 4.812 0.000) 9.013 1.881 ( -1.520 4.863 0.000) 5.095 1.907 ( 1.350 3.600 0.000) 3.845 2.145 ( -4.843 -6.063 0.000) 7.760 2.275 ( 2.067 -16.129 0.000) 16.261 2.540 ( 14.891 6.476 0.000) 16.238 2.708 ( 7.566 -7.912 0.000) 10.947 2.714 ( -3.921 2.161 0.000) 4.477 2.760 ( -8.279 -2.316 0.000) 8.596 2.957 ( -8.597 2.402 0.000) 8.926 3.055 ( -0.616 24.372 0.000) 24.380 3.074 ( -10.157 -7.123 0.000) 12.406 3.219 ( 2.329 3.107 0.000) 3.883 3.235 ( -2.048 4.306 0.000) 4.769 3.475 ( 4.191 -0.119 0.000) 4.193 3.550 ( 6.883 3.622 0.000) 7.778 3.593 ( -1.627 1.748 0.000) 2.388 3.630 ( -0.364 4.475 0.000) 4.489 3.687 ( 0.518 -3.220 0.000) 3.262 3.742 ( 4.421 -1.382 0.000) 4.632 3.767 ( 7.074 5.690 0.000) 9.079 3.785 ( 5.331 3.005 0.000) 6.119 3.884 ( 3.597 -0.785 0.000) 3.681 3.896 ( 7.281 -4.476 0.000) 8.546 4.086 ( 4.178 -13.066 0.000) 13.718 4.190 ( 1.870 0.578 0.000) 1.957 4.220 ( -0.522 -0.081 0.000) 0.528 4.330 ( -0.229 5.142 0.000) 5.147 4.366 ( -3.711 2.752 0.000) 4.620 4.610 ( 0.119 5.213 0.000) 5.214 4.659 ( -4.273 2.134 0.000) 4.776 4.683 ( 1.269 7.995 0.000) 8.095 4.808 ( 1.842 5.254 0.000) 5.567 4.919 ( -3.255 -9.701 0.000) 10.233 5.003 ( 0.024 -9.102 0.000) 9.102 5.035 ( 0.921 3.305 0.000) 3.431 5.125 ( -2.598 -2.340 0.000) 3.497 5.145 ( 1.466 -2.372 0.000) 2.788 5.177 ( -1.720 -5.159 0.000) 5.438 5.244 ( -3.042 0.367 0.000) 3.064 5.253 ( -2.521 -2.384 0.000) 3.470 5.269 ( -5.745 -1.454 0.000) 5.926 5.304 ( -2.152 -4.840 0.000) 5.297 5.344 ( -4.087 -1.189 0.000) 4.257 5.363 ( -2.704 -2.557 0.000) 3.721 5.401 ( -1.638 -0.126 0.000) 1.642 5.410 ( -1.705 -0.685 0.000) 1.838 5.521 ( -0.224 1.268 0.000) 1.288 5.556 ( 1.646 -1.024 0.000) 1.938 5.563 ( 3.298 -0.804 0.000) 3.395 5.587 ( -0.032 -4.027 0.000) 4.028 5.752 ( 5.396 3.211 0.000) 6.279 5.796 ( 6.912 -1.168 0.000) 7.010 5.797 ( 0.287 5.932 0.000) 5.939 5.894 ( -5.484 0.981 0.000) 5.571 6.072 ( 1.023 4.669 0.000) 4.779 6.097 ( 5.158 9.749 0.000) 11.029 6.101 ( 1.217 -4.056 0.000) 4.234 6.145 ( 2.947 2.643 0.000) 3.958 6.168 ( -1.472 -1.547 0.000) 2.135 6.192 ( -0.758 -2.206 0.000) 2.333 6.238 ( 0.790 -1.945 0.000) 2.099 6.380 ( 3.807 -12.285 0.000) 12.861 6.977 ( 3.244 6.823 0.000) 7.555 7.036 ( -8.006 12.700 0.000) 15.012 7.152 ( 2.309 -10.004 0.000) 10.267 7.295 ( -10.558 -10.685 0.000) 15.021 7.516 ( -11.001 0.822 0.000) 11.032 7.617 ( -9.532 -7.578 0.000) 12.178 7.811 ( 1.277 -0.761 0.000) 1.487 7.819 ( 0.668 -1.608 0.000) 1.741 7.869 ( 1.503 0.346 0.000) 1.543 7.874 ( 2.399 -0.345 0.000) 2.424 8.115 ( 2.972 3.594 0.000) 4.664 8.168 ( 1.884 0.843 0.000) 2.064 8.278 ( 0.597 2.604 0.000) 2.671 8.304 ( -2.761 5.366 0.000) 6.034 8.359 ( -4.285 0.536 0.000) 4.318 8.378 ( -4.613 -1.075 0.000) 4.737 8.475 ( 5.344 7.790 0.000) 9.447 8.641 ( -6.450 -0.064 0.000) 6.451 8.669 ( -8.337 -3.592 0.000) 9.077 8.728 ( 3.606 -12.713 0.000) 13.215 9.182 ( -7.346 4.328 0.000) 8.526 9.259 ( -4.800 -5.057 0.000) 6.972 9.493 ( 5.660 -3.949 0.000) 6.901 9.514 ( 3.960 -4.257 0.000) 5.814 9.686 ( -2.482 4.635 0.000) 5.258 9.732 ( -3.623 0.526 0.000) 3.661 9.917 ( -0.838 4.350 0.000) 4.430 9.993 ( -2.988 -2.651 0.000) 3.995 10.141 ( 14.707 -0.737 0.000) 14.725 10.160 ( 12.777 -2.034 0.000) 12.938 10.218 ( 4.966 1.378 0.000) 5.153 10.219 ( 2.051 2.090 0.000) 2.928 10.623 ( 0.249 10.973 0.000) 10.975 10.729 ( -3.301 1.033 0.000) 3.459 11.801 ( 2.217 0.771 0.000) 2.348 11.831 ( 2.227 -1.890 0.000) 2.921 11.915 ( -4.824 3.406 0.000) 5.905 11.937 ( -5.105 0.772 0.000) 5.163 11.980 ( 5.887 3.995 0.000) 7.114 12.076 ( 3.530 -4.452 0.000) 5.682 12.202 ( 0.918 1.353 0.000) 1.635 12.225 ( -1.079 1.714 0.000) 2.025 12.271 ( -2.402 -3.954 0.000) 4.626 12.288 ( -2.303 -3.105 0.000) 3.866 12.404 ( -0.140 -0.288 0.000) 0.320 12.412 ( -0.453 -0.967 0.000) 1.067 12.427 ( 0.251 0.201 0.000) 0.321 12.429 ( -1.054 -0.359 0.000) 1.114 12.461 ( -1.076 0.364 0.000) 1.136 12.464 ( -1.692 0.074 0.000) 1.694 12.652 ( 7.049 3.167 0.000) 7.728 12.770 ( 9.215 -6.832 0.000) 11.471 12.911 ( -3.187 5.120 0.000) 6.031 12.932 ( 4.814 1.907 0.000) 5.178 12.970 ( -1.447 1.981 0.000) 2.453 12.973 ( 2.836 -1.658 0.000) 3.285 13.054 ( -0.528 -0.445 0.000) 0.690 13.108 ( -0.157 -4.074 0.000) 4.077 13.124 ( -0.766 5.140 0.000) 5.197 13.224 ( -3.551 -0.755 0.000) 3.630 13.239 ( -0.117 4.489 0.000) 4.490 13.258 ( -1.450 5.019 0.000) 5.225 13.353 ( 0.608 -6.939 0.000) 6.966 13.413 ( -0.638 -6.802 0.000) 6.832 13.582 ( -0.269 1.333 0.000) 1.360 13.593 ( 1.134 0.321 0.000) 1.178 13.673 ( 1.184 2.868 0.000) 3.103 13.716 ( -4.108 -0.506 0.000) 4.139 13.756 ( -0.031 1.853 0.000) 1.853 13.827 ( -4.727 -4.463 0.000) 6.501 13.961 ( 0.425 1.848 0.000) 1.896 13.984 ( -1.248 -1.071 0.000) 1.644 14.006 ( -2.502 3.072 0.000) 3.962 14.064 ( 0.884 -2.093 0.000) 2.272 14.168 ( 3.867 0.563 0.000) 3.907 14.178 ( 1.448 0.136 0.000) 1.455 14.513 ( 13.010 8.931 0.000) 15.780 14.571 ( 18.014 6.524 0.000) 19.159 14.872 ( -3.021 -1.337 0.000) 3.303 14.923 ( 0.978 -2.699 0.000) 2.870 15.140 ( 0.053 0.306 0.000) 0.311 15.149 ( -0.139 -0.554 0.000) 0.571 15.495 ( 0.766 -1.061 0.000) 1.309 15.497 ( 0.705 -1.314 0.000) 1.491 15.590 ( -1.822 -0.481 0.000) 1.884 15.612 ( -1.350 -2.284 0.000) 2.653 15.835 ( -5.684 10.654 0.000) 12.075 15.999 ( -3.869 6.397 0.000) 7.476 16.131 ( -8.743 -15.529 0.000) 17.821 16.176 ( -4.695 -9.601 0.000) 10.687 16.449 ( 1.288 0.105 0.000) 1.292 16.497 ( 1.264 -4.701 0.000) 4.868 16.795 ( 1.237 1.685 0.000) 2.090 16.814 ( 0.170 0.714 0.000) 0.734 16.940 ( -7.749 2.711 0.000) 8.210 16.944 ( -5.129 0.448 0.000) 5.149 17.173 ( -1.602 0.768 0.000) 1.776 17.225 ( -1.781 -3.360 0.000) 3.803 17.372 ( 7.650 10.552 0.000) 13.033 17.410 ( -2.954 -0.807 0.000) 3.062 17.450 ( -1.885 -1.223 0.000) 2.247 17.644 ( 2.095 -10.232 0.000) 10.444 17.835 ( 4.431 0.455 0.000) 4.454 17.845 ( 4.669 0.172 0.000) 4.673 18.038 ( 2.458 5.028 0.000) 5.596 18.083 ( 1.134 0.978 0.000) 1.498 18.702 ( 2.293 3.511 0.000) 4.193 18.780 ( 1.953 -4.222 0.000) 4.652 19.033 ( 3.178 1.189 0.000) 3.393 19.037 ( -2.527 2.430 0.000) 3.505 19.088 ( -1.166 1.853 0.000) 2.189 19.093 ( -6.080 2.773 0.000) 6.682 19.823 ( -0.593 -6.977 0.000) 7.002 19.826 ( -0.403 -7.334 0.000) 7.345 20.052 ( -9.825 0.044 0.000) 9.825 20.053 ( -9.819 -0.071 0.000) 9.820 20.160 ( 0.010 -0.161 0.000) 0.161 20.160 ( 0.002 -0.188 0.000) 0.188 20.948 ( 6.362 1.412 0.000) 6.517 20.999 ( 6.716 -3.360 0.000) 7.510 21.396 ( -2.093 11.639 0.000) 11.826 21.640 ( -5.226 -11.054 0.000) 12.228 22.080 ( 3.458 0.930 0.000) 3.581 22.102 ( 3.021 -1.105 0.000) 3.217 22.139 ( -2.449 1.642 0.000) 2.949 22.145 ( -2.625 1.249 0.000) 2.906 22.320 ( 5.002 4.135 0.000) 6.490 22.391 ( 5.155 -2.730 0.000) 5.833 22.622 ( -2.091 6.384 0.000) 6.718 22.740 ( -2.618 -4.815 0.000) 5.481 ======================= Grid point 12 (7/11) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 2.540 5.984 0.000) 6.501 0.990 ( -4.296 -0.337 0.000) 4.309 1.046 ( 2.160 -0.379 0.000) 2.193 1.073 ( 1.374 -2.842 0.000) 3.157 1.175 ( 0.383 -0.115 0.000) 0.399 1.191 ( -1.645 -1.529 0.000) 2.245 1.298 ( -0.070 -0.575 0.000) 0.579 1.309 ( 0.953 -1.927 0.000) 2.150 1.335 ( -0.373 0.431 0.000) 0.570 1.359 ( -1.455 -1.833 0.000) 2.340 1.700 ( 2.631 7.194 0.000) 7.660 1.753 ( -1.122 5.265 0.000) 5.383 1.870 ( 1.868 0.641 0.000) 1.975 1.909 ( 1.755 -4.050 0.000) 4.413 2.024 ( -3.851 -4.936 0.000) 6.260 2.135 ( -10.029 -13.541 0.000) 16.851 2.582 ( -5.061 -2.341 0.000) 5.576 2.586 ( -4.310 -1.872 0.000) 4.699 2.850 ( -0.271 1.722 0.000) 1.744 2.862 ( 0.085 2.429 0.000) 2.430 2.937 ( 5.551 4.386 0.000) 7.074 3.063 ( 12.538 -7.123 0.000) 14.420 3.103 ( -8.424 12.651 0.000) 15.199 3.171 ( 4.124 7.889 0.000) 8.902 3.367 ( 17.238 11.651 0.000) 20.806 3.559 ( -1.573 1.549 0.000) 2.207 3.586 ( 1.901 -0.435 0.000) 1.950 3.645 ( 5.551 -0.753 0.000) 5.602 3.691 ( -0.172 -0.519 0.000) 0.547 3.724 ( 13.033 -4.600 0.000) 13.821 3.807 ( -3.756 7.407 0.000) 8.305 3.866 ( 2.303 3.088 0.000) 3.852 3.891 ( 1.411 2.746 0.000) 3.088 3.986 ( 7.371 9.039 0.000) 11.664 3.991 ( 1.064 -0.547 0.000) 1.196 4.129 ( -6.167 -4.212 0.000) 7.468 4.147 ( -8.256 -4.861 0.000) 9.581 4.155 ( -3.329 -1.858 0.000) 3.812 4.250 ( -2.163 -2.289 0.000) 3.149 4.294 ( -2.681 -0.086 0.000) 2.683 4.614 ( 0.381 -1.430 0.000) 1.480 4.619 ( 0.407 -1.803 0.000) 1.849 4.757 ( 6.225 6.858 0.000) 9.262 4.850 ( 0.670 5.782 0.000) 5.821 4.920 ( 3.537 -7.569 0.000) 8.355 5.032 ( -1.196 -9.484 0.000) 9.559 5.052 ( -1.960 -0.123 0.000) 1.964 5.052 ( -3.035 0.089 0.000) 3.036 5.074 ( -3.411 1.428 0.000) 3.698 5.092 ( 0.010 0.696 0.000) 0.696 5.166 ( -2.698 -0.420 0.000) 2.731 5.176 ( -2.696 -1.374 0.000) 3.027 5.193 ( -4.278 -2.736 0.000) 5.078 5.205 ( -5.534 -4.565 0.000) 7.174 5.326 ( 0.039 -0.613 0.000) 0.614 5.331 ( -0.011 -1.046 0.000) 1.046 5.414 ( 2.229 -0.131 0.000) 2.233 5.429 ( 3.621 -0.769 0.000) 3.702 5.485 ( -3.205 1.565 0.000) 3.566 5.529 ( -4.598 -1.408 0.000) 4.808 5.592 ( 1.566 0.781 0.000) 1.750 5.612 ( 0.351 -0.343 0.000) 0.491 5.759 ( 0.603 2.012 0.000) 2.100 5.800 ( -2.931 -0.215 0.000) 2.939 5.909 ( 5.495 0.096 0.000) 5.496 5.927 ( 4.164 -1.830 0.000) 4.549 6.072 ( 0.120 5.542 0.000) 5.543 6.087 ( -1.467 1.048 0.000) 1.803 6.114 ( -2.616 -0.803 0.000) 2.736 6.121 ( -2.846 -0.541 0.000) 2.897 6.240 ( 2.255 2.576 0.000) 3.424 6.251 ( 2.996 1.886 0.000) 3.540 6.278 ( 6.627 4.707 0.000) 8.128 6.415 ( -2.567 -4.614 0.000) 5.280 6.920 ( 0.088 1.880 0.000) 1.883 7.049 ( -10.231 -7.531 0.000) 12.704 7.068 ( 5.040 5.095 0.000) 7.167 7.178 ( -3.513 -3.326 0.000) 4.838 7.342 ( -1.558 -5.713 0.000) 5.922 7.424 ( -7.343 -10.430 0.000) 12.756 7.812 ( -0.442 -0.322 0.000) 0.547 7.813 ( -0.562 -0.435 0.000) 0.711 7.895 ( 0.787 0.994 0.000) 1.268 7.901 ( 0.284 0.448 0.000) 0.530 8.204 ( 3.490 1.559 0.000) 3.823 8.217 ( 1.523 2.118 0.000) 2.609 8.266 ( 1.537 -0.226 0.000) 1.554 8.291 ( 0.691 -3.090 0.000) 3.167 8.316 ( 0.117 -0.743 0.000) 0.753 8.325 ( -1.465 -0.069 0.000) 1.466 8.487 ( -6.656 0.242 0.000) 6.660 8.491 ( -5.515 -0.038 0.000) 5.515 8.656 ( 8.810 7.948 0.000) 11.865 8.791 ( -1.382 -2.535 0.000) 2.887 9.066 ( -1.128 -2.020 0.000) 2.313 9.142 ( -5.884 -7.692 0.000) 9.684 9.590 ( 2.891 -3.469 0.000) 4.516 9.591 ( 2.591 -3.160 0.000) 4.086 9.644 ( -0.878 4.428 0.000) 4.514 9.661 ( -2.459 2.907 0.000) 3.808 9.897 ( -0.475 2.300 0.000) 2.348 9.924 ( -2.917 -0.187 0.000) 2.923 10.204 ( 0.195 2.642 0.000) 2.649 10.206 ( 0.117 2.399 0.000) 2.401 10.474 ( 11.236 -1.994 0.000) 11.412 10.478 ( 9.619 -1.658 0.000) 9.761 10.614 ( -1.603 7.109 0.000) 7.287 10.656 ( -4.302 2.389 0.000) 4.921 11.819 ( -2.072 0.550 0.000) 2.144 11.820 ( -2.545 0.740 0.000) 2.650 11.872 ( 1.470 -0.254 0.000) 1.492 11.882 ( 1.297 -1.331 0.000) 1.858 12.104 ( 3.953 2.683 0.000) 4.777 12.142 ( 0.416 -0.856 0.000) 0.952 12.199 ( 0.027 1.507 0.000) 1.507 12.214 ( 0.253 0.085 0.000) 0.267 12.229 ( -1.881 -1.031 0.000) 2.145 12.234 ( -1.199 -1.585 0.000) 1.988 12.399 ( -0.327 -0.007 0.000) 0.327 12.399 ( -0.253 -0.177 0.000) 0.309 12.414 ( -0.146 -1.007 0.000) 1.017 12.415 ( -0.347 -1.132 0.000) 1.184 12.471 ( 0.782 0.858 0.000) 1.161 12.471 ( 0.689 0.818 0.000) 1.069 12.769 ( 3.735 7.212 0.000) 8.122 12.833 ( -2.482 4.120 0.000) 4.810 12.928 ( 3.951 -1.310 0.000) 4.162 12.966 ( 1.450 0.518 0.000) 1.540 13.024 ( 0.619 -1.246 0.000) 1.392 13.025 ( -2.081 -5.455 0.000) 5.838 13.039 ( 3.729 -1.034 0.000) 3.870 13.083 ( -1.309 -5.670 0.000) 5.819 13.105 ( -0.020 4.011 0.000) 4.011 13.142 ( -3.281 -0.329 0.000) 3.297 13.232 ( -0.051 4.889 0.000) 4.889 13.240 ( -0.681 6.731 0.000) 6.766 13.370 ( 1.181 -6.992 0.000) 7.091 13.395 ( -1.056 -6.881 0.000) 6.962 13.585 ( -0.044 3.729 0.000) 3.729 13.597 ( -2.138 3.778 0.000) 4.341 13.639 ( 0.346 -2.832 0.000) 2.853 13.665 ( -1.998 -2.807 0.000) 3.445 13.761 ( -0.146 0.228 0.000) 0.271 13.761 ( -0.679 -0.845 0.000) 1.084 13.962 ( -0.434 3.993 0.000) 4.017 13.963 ( -0.530 1.577 0.000) 1.664 14.007 ( 1.773 -2.135 0.000) 2.775 14.041 ( -1.568 -2.994 0.000) 3.380 14.257 ( 3.082 0.351 0.000) 3.102 14.258 ( 2.995 0.177 0.000) 3.000 14.704 ( 3.497 11.748 0.000) 12.257 14.751 ( -2.024 10.419 0.000) 10.614 15.011 ( 15.961 0.977 0.000) 15.991 15.055 ( 11.248 0.104 0.000) 11.248 15.142 ( 0.153 0.111 0.000) 0.189 15.146 ( -0.143 -0.303 0.000) 0.335 15.476 ( -4.598 1.436 0.000) 4.817 15.488 ( -4.632 2.512 0.000) 5.269 15.563 ( 0.265 -2.801 0.000) 2.814 15.579 ( -1.008 -5.952 0.000) 6.037 15.640 ( -7.312 -0.807 0.000) 7.357 15.714 ( -13.122 -6.007 0.000) 14.432 16.144 ( 2.215 -5.799 0.000) 6.207 16.146 ( 1.047 -4.768 0.000) 4.881 16.463 ( 0.323 -0.294 0.000) 0.437 16.484 ( -1.709 -2.324 0.000) 2.885 16.809 ( -1.551 2.802 0.000) 3.203 16.819 ( -0.012 1.215 0.000) 1.215 16.821 ( -0.746 1.221 0.000) 1.431 16.834 ( -3.974 -0.258 0.000) 3.982 17.150 ( -0.159 -2.099 0.000) 2.105 17.170 ( -2.134 -3.368 0.000) 3.987 17.420 ( 1.731 -0.902 0.000) 1.952 17.440 ( -0.005 -2.694 0.000) 2.694 17.547 ( 7.962 8.203 0.000) 11.432 17.662 ( -1.731 -1.242 0.000) 2.131 17.845 ( -1.124 0.128 0.000) 1.131 17.857 ( -1.520 0.323 0.000) 1.554 18.111 ( 2.725 2.567 0.000) 3.744 18.123 ( 1.462 1.490 0.000) 2.087 18.757 ( 2.633 2.145 0.000) 3.396 18.807 ( -0.856 -2.780 0.000) 2.909 18.905 ( -2.880 2.952 0.000) 4.124 18.934 ( -4.312 0.006 0.000) 4.312 19.189 ( 5.966 0.455 0.000) 5.983 19.197 ( 5.237 -0.298 0.000) 5.245 19.811 ( -1.808 -4.746 0.000) 5.079 19.813 ( -1.973 -5.091 0.000) 5.460 19.839 ( -6.445 -1.516 0.000) 6.621 19.839 ( -6.445 -1.516 0.000) 6.621 20.160 ( 0.011 -0.166 0.000) 0.167 20.160 ( 0.002 -0.177 0.000) 0.177 21.042 ( 2.536 3.613 0.000) 4.414 21.073 ( -0.142 1.403 0.000) 1.410 21.435 ( 5.630 2.895 0.000) 6.330 21.549 ( -4.261 -6.896 0.000) 8.107 22.072 ( -2.213 1.678 0.000) 2.778 22.080 ( -2.617 0.825 0.000) 2.744 22.148 ( 2.176 0.295 0.000) 2.196 22.156 ( 1.415 -0.485 0.000) 1.496 22.432 ( 4.907 4.214 0.000) 6.468 22.489 ( 1.376 0.003 0.000) 1.376 22.591 ( 1.021 1.806 0.000) 2.075 22.666 ( -4.187 -3.984 0.000) 5.779 ======================= Grid point 31 (8/11) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 9.126 9.126 9.126) 15.806 0.823 ( 9.126 9.126 9.126) 15.806 1.144 ( -1.040 -1.040 -1.040) 1.801 1.169 ( -1.395 -1.395 -1.395) 2.417 1.169 ( -1.395 -1.395 -1.395) 2.417 1.236 ( 1.608 1.608 1.608) 2.784 1.290 ( -1.127 -1.127 -1.127) 1.953 1.290 ( -1.127 -1.127 -1.127) 1.953 1.310 ( -0.665 -0.665 -0.665) 1.152 1.511 ( 0.891 0.891 0.891) 1.543 1.511 ( 0.891 0.891 0.891) 1.543 1.522 ( 7.347 7.347 7.347) 12.726 1.920 ( 5.114 5.114 5.114) 8.858 1.920 ( 5.114 5.114 5.114) 8.858 2.349 ( 9.043 9.043 9.043) 15.663 2.487 ( -3.523 -3.523 -3.523) 6.102 2.487 ( -3.523 -3.523 -3.523) 6.102 2.641 ( -4.124 -4.124 -4.124) 7.142 2.641 ( -4.124 -4.124 -4.124) 7.142 2.709 ( 4.795 4.795 4.795) 8.306 2.847 ( -2.595 -2.595 -2.595) 4.494 2.847 ( -2.595 -2.595 -2.595) 4.494 3.071 ( 1.911 1.911 1.911) 3.310 3.071 ( 1.911 1.911 1.911) 3.310 3.398 ( -1.904 -1.904 -1.904) 3.299 3.398 ( -1.904 -1.904 -1.904) 3.299 3.442 ( 8.628 8.628 8.628) 14.944 3.603 ( 1.228 1.228 1.228) 2.126 3.603 ( 1.228 1.228 1.228) 2.126 3.696 ( -2.191 -2.191 -2.191) 3.795 3.727 ( 4.403 4.403 4.403) 7.627 3.841 ( -0.512 -0.512 -0.512) 0.888 3.841 ( -0.512 -0.512 -0.512) 0.888 3.859 ( 1.113 1.113 1.113) 1.928 3.998 ( 1.821 1.821 1.821) 3.154 4.135 ( 1.480 1.480 1.480) 2.563 4.135 ( 1.480 1.480 1.480) 2.563 4.246 ( 0.240 0.240 0.240) 0.417 4.308 ( 0.711 0.711 0.711) 1.232 4.308 ( 0.711 0.711 0.711) 1.232 4.572 ( 1.534 1.534 1.534) 2.657 4.572 ( 1.534 1.534 1.534) 2.657 4.576 ( 3.428 3.428 3.428) 5.937 4.683 ( 3.473 3.473 3.473) 6.015 4.995 ( -0.224 -0.224 -0.224) 0.387 5.098 ( -4.394 -4.394 -4.394) 7.610 5.098 ( -4.394 -4.394 -4.394) 7.610 5.181 ( 0.025 0.025 0.025) 0.044 5.206 ( -2.835 -2.835 -2.835) 4.910 5.206 ( -2.835 -2.835 -2.835) 4.910 5.248 ( -2.697 -2.697 -2.697) 4.671 5.277 ( -2.129 -2.129 -2.129) 3.688 5.277 ( -2.129 -2.129 -2.129) 3.688 5.303 ( -2.490 -2.490 -2.490) 4.313 5.401 ( -1.638 -1.638 -1.638) 2.837 5.401 ( -1.638 -1.638 -1.638) 2.837 5.458 ( -1.201 -1.201 -1.201) 2.080 5.458 ( -1.201 -1.201 -1.201) 2.080 5.542 ( -0.625 -0.625 -0.625) 1.082 5.626 ( 1.459 1.459 1.459) 2.526 5.626 ( 1.459 1.459 1.459) 2.526 5.663 ( -1.479 -1.479 -1.479) 2.561 5.666 ( 1.370 1.370 1.370) 2.373 5.666 ( 1.370 1.370 1.370) 2.373 5.726 ( -0.795 -0.795 -0.795) 1.377 5.937 ( 5.710 5.710 5.710) 9.891 5.965 ( 2.932 2.932 2.932) 5.078 5.965 ( 2.932 2.932 2.932) 5.078 6.095 ( 2.453 2.453 2.453) 4.248 6.196 ( -1.905 -1.905 -1.905) 3.299 6.196 ( -1.905 -1.905 -1.905) 3.299 6.212 ( 0.681 0.681 0.681) 1.179 6.307 ( -3.642 -3.642 -3.642) 6.307 6.702 ( 0.263 0.263 0.263) 0.456 6.702 ( 0.263 0.263 0.263) 0.456 6.902 ( 3.162 3.162 3.162) 5.477 7.356 ( -4.147 -4.147 -4.147) 7.182 7.356 ( -4.147 -4.147 -4.147) 7.182 7.599 ( -6.233 -6.233 -6.233) 10.795 7.599 ( -6.233 -6.233 -6.233) 10.795 7.706 ( -5.252 -5.252 -5.252) 9.097 7.884 ( -3.014 -3.014 -3.014) 5.220 7.884 ( -3.014 -3.014 -3.014) 5.220 7.977 ( 4.683 4.683 4.683) 8.110 8.097 ( 6.040 6.040 6.040) 10.462 8.097 ( 6.040 6.040 6.040) 10.462 8.166 ( 2.083 2.083 2.083) 3.608 8.272 ( 0.050 0.050 0.050) 0.087 8.334 ( -1.025 -1.025 -1.025) 1.776 8.334 ( -1.025 -1.025 -1.025) 1.776 8.474 ( -4.941 -4.941 -4.941) 8.557 8.474 ( -4.941 -4.941 -4.941) 8.557 8.683 ( -8.022 -8.022 -8.022) 13.894 9.000 ( -1.467 -1.467 -1.467) 2.541 9.000 ( -1.467 -1.467 -1.467) 2.541 9.446 ( -4.575 -4.575 -4.575) 7.923 9.558 ( 0.681 0.681 0.681) 1.180 9.558 ( 0.681 0.681 0.681) 1.180 9.680 ( -1.686 -1.686 -1.686) 2.921 9.757 ( 0.925 0.925 0.925) 1.603 9.757 ( 0.925 0.925 0.925) 1.603 10.037 ( -2.182 -2.182 -2.182) 3.780 10.217 ( 5.731 5.731 5.731) 9.927 10.217 ( 5.731 5.731 5.731) 9.927 10.269 ( 5.388 5.388 5.388) 9.332 10.269 ( 5.388 5.388 5.388) 9.332 10.358 ( 5.870 5.870 5.870) 10.167 10.604 ( -0.184 -0.184 -0.184) 0.318 11.827 ( 0.711 0.711 0.711) 1.232 11.827 ( 0.711 0.711 0.711) 1.232 11.869 ( 2.136 2.136 2.136) 3.700 11.905 ( -0.743 -0.743 -0.743) 1.286 11.905 ( -0.743 -0.743 -0.743) 1.286 12.101 ( -2.494 -2.494 -2.494) 4.320 12.237 ( 2.375 2.375 2.375) 4.113 12.237 ( 2.375 2.375 2.375) 4.113 12.264 ( -4.247 -4.247 -4.247) 7.357 12.393 ( 0.571 0.571 0.571) 0.990 12.393 ( 0.571 0.571 0.571) 0.990 12.404 ( -0.499 -0.499 -0.499) 0.865 12.444 ( -0.021 -0.021 -0.021) 0.037 12.444 ( -0.021 -0.021 -0.021) 0.037 12.475 ( 0.672 0.672 0.672) 1.164 12.582 ( -0.549 -0.549 -0.549) 0.950 12.582 ( -0.549 -0.549 -0.549) 0.950 12.851 ( 1.103 1.103 1.103) 1.911 12.859 ( 0.612 0.612 0.612) 1.060 12.859 ( 0.612 0.612 0.612) 1.060 12.945 ( 1.121 1.121 1.121) 1.941 13.006 ( 1.450 1.450 1.450) 2.511 13.006 ( 1.450 1.450 1.450) 2.511 13.056 ( 1.646 1.646 1.646) 2.851 13.145 ( 0.910 0.910 0.910) 1.576 13.145 ( 0.910 0.910 0.910) 1.576 13.237 ( 1.041 1.041 1.041) 1.804 13.348 ( -3.676 -3.676 -3.676) 6.366 13.348 ( -3.676 -3.676 -3.676) 6.366 13.494 ( -3.305 -3.305 -3.305) 5.724 13.577 ( 1.005 1.005 1.005) 1.740 13.577 ( 1.005 1.005 1.005) 1.740 13.634 ( 0.335 0.335 0.335) 0.580 13.754 ( -0.541 -0.541 -0.541) 0.937 13.754 ( -0.541 -0.541 -0.541) 0.937 13.845 ( -0.401 -0.401 -0.401) 0.695 13.845 ( -0.401 -0.401 -0.401) 0.695 13.971 ( -0.975 -0.975 -0.975) 1.689 13.971 ( -0.975 -0.975 -0.975) 1.689 14.084 ( -1.141 -1.141 -1.141) 1.976 14.297 ( 5.031 5.031 5.031) 8.715 14.297 ( 5.031 5.031 5.031) 8.715 14.380 ( 7.965 7.965 7.965) 13.797 14.380 ( 7.965 7.965 7.965) 13.797 14.911 ( 0.062 0.062 0.062) 0.107 14.952 ( 2.481 2.481 2.481) 4.297 15.140 ( 0.196 0.196 0.196) 0.340 15.157 ( -0.226 -0.226 -0.226) 0.391 15.523 ( -1.322 -1.322 -1.322) 2.290 15.523 ( -1.322 -1.322 -1.322) 2.290 15.620 ( -1.748 -1.748 -1.748) 3.028 15.620 ( -1.748 -1.748 -1.748) 3.028 15.684 ( -0.116 -0.116 -0.116) 0.200 15.953 ( 1.176 1.176 1.176) 2.036 16.276 ( -6.612 -6.612 -6.612) 11.451 16.276 ( -6.612 -6.612 -6.612) 11.451 16.530 ( 1.247 1.247 1.247) 2.160 16.641 ( -5.218 -5.218 -5.218) 9.038 16.641 ( -5.218 -5.218 -5.218) 9.038 16.821 ( 0.006 0.006 0.006) 0.011 16.821 ( 0.006 0.006 0.006) 0.011 16.908 ( 1.763 1.763 1.763) 3.053 17.162 ( 1.857 1.857 1.857) 3.217 17.289 ( 2.830 2.830 2.830) 4.902 17.290 ( -4.647 -4.647 -4.647) 8.049 17.290 ( -4.647 -4.647 -4.647) 8.049 17.574 ( 0.427 0.427 0.427) 0.740 17.839 ( 1.684 1.684 1.684) 2.918 17.839 ( 1.684 1.684 1.684) 2.918 17.910 ( 3.612 3.612 3.612) 6.256 17.910 ( 3.612 3.612 3.612) 6.256 18.008 ( 1.322 1.322 1.322) 2.289 18.665 ( 2.857 2.857 2.857) 4.948 18.926 ( -0.287 -0.287 -0.287) 0.497 18.926 ( -0.287 -0.287 -0.287) 0.497 18.983 ( 1.002 1.002 1.002) 1.736 19.045 ( 0.097 0.097 0.097) 0.168 19.045 ( 0.097 0.097 0.097) 0.168 19.991 ( -3.959 -3.959 -3.959) 6.858 20.040 ( -3.527 -3.527 -3.527) 6.109 20.040 ( -3.527 -3.527 -3.527) 6.109 20.052 ( -3.548 -3.548 -3.548) 6.145 20.052 ( -3.548 -3.548 -3.548) 6.145 20.060 ( -3.381 -3.381 -3.381) 5.856 20.979 ( 3.224 3.224 3.224) 5.585 21.160 ( 3.035 3.035 3.035) 5.257 21.160 ( 3.035 3.035 3.035) 5.257 21.874 ( -3.366 -3.366 -3.366) 5.830 21.874 ( -3.366 -3.366 -3.366) 5.830 22.048 ( -2.039 -2.039 -2.039) 3.532 22.224 ( 2.531 2.531 2.531) 4.384 22.229 ( 3.390 3.390 3.390) 5.872 22.229 ( 3.390 3.390 3.390) 5.872 22.471 ( 1.734 1.734 1.734) 3.003 22.471 ( 1.734 1.734 1.734) 3.003 22.791 ( -2.654 -2.654 -2.654) 4.597 ======================= Grid point 32 (9/11) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 1.543 2.829 7.055) 7.756 0.972 ( 1.877 6.050 3.041) 7.027 1.049 ( -0.621 3.797 4.124) 5.640 1.128 ( -2.530 2.004 1.934) 3.763 1.212 ( 2.057 -1.848 -3.396) 4.379 1.232 ( -0.491 -3.949 -3.271) 5.151 1.274 ( -1.120 -0.769 -3.684) 3.926 1.286 ( 0.711 -2.338 -1.326) 2.780 1.308 ( 0.089 -2.186 -1.861) 2.872 1.466 ( -1.602 2.848 1.203) 3.482 1.586 ( 3.577 -1.551 1.495) 4.176 1.664 ( 2.399 0.661 2.151) 3.289 1.936 ( 1.007 3.257 4.670) 5.782 2.106 ( 10.629 10.541 4.788) 15.717 2.194 ( -10.493 -0.433 -0.098) 10.502 2.407 ( -12.196 8.271 0.057) 14.736 2.465 ( 2.462 1.188 5.957) 6.554 2.555 ( 0.255 -7.037 -8.032) 10.682 2.617 ( -6.460 -8.204 5.005) 11.580 2.680 ( -4.431 1.831 0.158) 4.797 2.930 ( 0.006 3.230 0.550) 3.276 3.042 ( 26.124 -0.149 -0.757) 26.135 3.186 ( 5.312 -1.699 3.611) 6.644 3.262 ( 6.452 2.283 -1.094) 6.931 3.354 ( -1.191 -2.121 9.142) 9.460 3.403 ( 7.593 7.424 -9.164) 14.026 3.588 ( 0.602 -0.043 2.137) 2.221 3.600 ( -3.866 3.050 1.130) 5.052 3.626 ( 2.331 2.615 0.111) 3.505 3.694 ( 4.180 -1.002 0.764) 4.366 3.747 ( -4.254 1.599 2.190) 5.045 3.781 ( -1.503 4.720 -0.963) 5.046 3.833 ( -1.719 -0.610 4.234) 4.610 3.880 ( 1.860 0.565 1.879) 2.704 3.987 ( -0.966 5.516 4.207) 7.004 4.120 ( -5.404 1.662 2.105) 6.033 4.176 ( -4.592 -0.214 0.022) 4.598 4.199 ( 1.237 -3.315 -2.367) 4.257 4.304 ( 1.739 -2.483 -1.541) 3.400 4.333 ( 0.899 -3.346 -1.090) 3.632 4.602 ( 2.060 0.464 -4.111) 4.622 4.651 ( 5.895 -2.399 0.239) 6.369 4.697 ( 4.765 1.710 1.542) 5.292 4.791 ( 4.645 0.606 1.477) 4.912 4.917 ( -7.903 -0.647 -4.644) 9.190 4.970 ( -6.034 -3.284 -3.212) 7.584 5.013 ( -0.311 -3.444 -3.329) 4.800 5.119 ( -3.852 1.383 0.745) 4.160 5.155 ( -2.573 0.146 -0.123) 2.581 5.168 ( -1.359 -2.355 -2.434) 3.649 5.204 ( 0.923 -0.205 3.365) 3.495 5.238 ( 0.127 0.238 2.044) 2.062 5.263 ( -1.394 0.571 -3.471) 3.784 5.275 ( -3.318 -3.272 1.043) 4.775 5.348 ( 0.220 -0.481 -0.399) 0.663 5.390 ( -0.955 -2.072 -0.354) 2.308 5.419 ( -1.646 -0.715 -1.009) 2.059 5.427 ( -0.676 3.395 -1.730) 3.870 5.511 ( -1.563 -0.505 -1.465) 2.201 5.555 ( -2.664 2.949 2.300) 4.592 5.614 ( -0.928 1.694 4.165) 4.591 5.625 ( -1.031 -1.089 3.664) 3.959 5.677 ( -0.247 2.067 -1.150) 2.378 5.782 ( 6.423 -0.261 -0.029) 6.428 5.839 ( 5.954 -2.359 -2.668) 6.938 5.932 ( -2.362 2.871 -0.955) 3.838 6.035 ( 0.209 -2.165 -1.398) 2.585 6.056 ( 1.160 -2.865 0.632) 3.155 6.121 ( -1.336 2.182 3.731) 4.524 6.146 ( -1.703 -1.347 -0.781) 2.307 6.186 ( -0.195 2.037 1.025) 2.289 6.223 ( 7.335 3.979 3.069) 8.891 6.286 ( 0.735 4.108 4.259) 5.963 6.462 ( -11.988 5.798 4.788) 14.152 6.944 ( 10.951 -5.265 -3.278) 12.585 7.008 ( 7.716 0.663 -0.448) 7.757 7.143 ( -9.623 -0.861 2.164) 9.901 7.266 ( -11.071 -3.475 -5.724) 12.938 7.471 ( 1.864 -5.061 -7.235) 9.024 7.558 ( -2.311 -6.754 -7.569) 10.404 7.629 ( -4.328 -7.698 -7.183) 11.383 7.668 ( -5.493 -5.712 -7.396) 10.840 7.975 ( 3.018 -3.368 -2.604) 5.218 8.049 ( 1.476 0.526 0.498) 1.644 8.076 ( 0.537 7.716 7.295) 10.632 8.152 ( -1.935 -1.662 -1.193) 2.816 8.267 ( 1.510 -4.690 -5.425) 7.328 8.295 ( 0.881 -1.398 -0.735) 1.809 8.317 ( -0.286 -1.246 -1.356) 1.863 8.374 ( 1.895 0.777 -4.547) 4.987 8.452 ( 1.648 -8.022 0.176) 8.191 8.493 ( 9.058 2.054 0.900) 9.332 8.553 ( -3.721 -2.371 -0.399) 4.430 8.768 ( -12.782 3.184 2.457) 13.400 9.147 ( 7.710 -5.222 -5.642) 10.887 9.306 ( -7.322 -3.396 -5.346) 9.681 9.506 ( -0.604 3.638 3.773) 5.276 9.559 ( -5.507 4.382 2.694) 7.536 9.684 ( 5.677 -0.993 -0.659) 5.801 9.772 ( -1.691 1.126 -1.156) 2.337 9.837 ( 5.470 -3.561 1.603) 6.721 9.955 ( -5.091 -2.087 0.220) 5.507 10.228 ( -0.533 5.407 11.510) 12.727 10.245 ( -0.778 5.433 11.512) 12.753 10.347 ( 2.217 11.191 -0.674) 11.428 10.368 ( 1.944 11.003 -0.042) 11.174 10.578 ( 9.425 -3.634 0.651) 10.122 10.660 ( 1.616 -5.052 -1.909) 5.638 11.802 ( -0.942 0.311 1.233) 1.582 11.818 ( -1.580 -0.643 0.787) 1.879 11.901 ( 1.509 -1.983 -3.291) 4.128 11.928 ( 1.828 -3.209 1.525) 3.996 11.955 ( 3.369 1.046 -4.563) 5.768 12.037 ( -3.713 -1.940 -1.916) 4.606 12.207 ( -0.672 0.925 0.682) 1.331 12.260 ( -0.062 2.793 4.381) 5.196 12.294 ( 2.390 4.525 3.026) 5.945 12.378 ( -1.195 1.962 2.428) 3.343 12.405 ( 0.409 0.276 -0.680) 0.840 12.413 ( 0.166 -0.650 -0.807) 1.049 12.436 ( -0.255 1.021 1.957) 2.222 12.442 ( -0.485 1.858 1.259) 2.296 12.477 ( -0.463 2.119 1.510) 2.643 12.509 ( -1.544 1.062 0.851) 2.058 12.638 ( 2.975 0.844 3.735) 4.849 12.793 ( -4.031 1.999 5.596) 7.180 12.907 ( 1.740 -1.728 -2.061) 3.203 12.927 ( 4.289 1.793 -3.450) 5.789 12.965 ( 0.866 1.731 1.132) 2.242 13.015 ( -1.826 2.563 -1.234) 3.380 13.057 ( 3.952 -1.953 0.734) 4.469 13.086 ( -0.926 -0.035 -0.313) 0.978 13.133 ( -0.668 -1.820 -0.491) 2.000 13.152 ( -2.684 -2.741 -1.191) 4.017 13.209 ( 2.274 -2.834 -0.318) 3.648 13.285 ( -1.131 -0.734 -3.988) 4.210 13.318 ( -3.143 -3.585 -2.269) 5.280 13.427 ( -1.370 -0.474 -5.277) 5.472 13.551 ( -0.413 2.691 4.820) 5.536 13.632 ( -0.198 0.774 3.422) 3.514 13.657 ( 2.650 -0.659 0.335) 2.751 13.726 ( -0.404 0.496 -2.241) 2.331 13.782 ( 1.840 -1.665 -0.158) 2.486 13.807 ( -1.222 -0.883 -4.072) 4.342 13.837 ( -2.423 -4.608 -1.220) 5.348 13.954 ( -0.217 0.610 1.021) 1.209 13.993 ( 1.659 -0.513 -0.748) 1.890 14.072 ( -0.401 -1.745 -1.249) 2.183 14.294 ( -0.008 10.896 4.430) 11.762 14.411 ( 1.381 11.810 8.297) 14.499 14.516 ( 7.392 3.339 10.923) 13.605 14.622 ( 7.032 4.976 13.990) 16.429 14.908 ( 0.513 3.455 -3.475) 4.927 14.985 ( -0.436 5.009 0.644) 5.069 15.141 ( -0.032 0.168 0.086) 0.192 15.150 ( -0.306 0.070 0.039) 0.317 15.479 ( -1.726 -1.085 0.179) 2.046 15.495 ( -0.949 -0.798 0.734) 1.441 15.571 ( -1.428 -1.291 -2.350) 3.038 15.599 ( -0.660 -1.813 -1.400) 2.384 15.764 ( 7.229 -5.159 -3.313) 9.479 15.918 ( -4.650 -6.830 2.006) 8.503 16.103 ( -7.092 -5.617 -5.491) 10.583 16.169 ( -3.692 1.884 -12.083) 12.774 16.438 ( -5.782 -3.219 -6.244) 9.098 16.537 ( -0.034 1.477 5.041) 5.253 16.662 ( 1.126 -12.593 -9.812) 16.003 16.804 ( -0.018 1.901 1.134) 2.214 16.836 ( 0.108 0.061 1.609) 1.614 16.976 ( 2.168 -2.408 2.063) 3.841 17.174 ( -0.028 -0.591 -2.455) 2.525 17.190 ( -1.858 -2.107 -2.635) 3.852 17.259 ( -1.087 -5.115 -7.299) 8.979 17.381 ( 3.976 0.739 0.281) 4.054 17.596 ( 3.644 5.958 4.610) 8.369 17.755 ( -8.252 6.152 4.465) 11.220 17.834 ( -0.004 1.786 5.305) 5.598 17.922 ( 0.407 3.494 4.562) 5.760 18.042 ( 4.420 0.833 0.188) 4.502 18.071 ( 1.679 -0.259 -0.351) 1.735 18.737 ( 3.682 2.926 2.644) 5.395 18.823 ( -4.671 3.739 2.187) 6.370 18.960 ( 1.209 -4.357 2.497) 5.166 19.002 ( -1.153 -3.535 4.030) 5.483 19.087 ( 4.603 1.682 -6.912) 8.473 19.123 ( 3.467 0.682 -4.947) 6.080 19.817 ( -7.053 -0.283 -0.748) 7.098 19.833 ( -7.458 0.334 -0.190) 7.468 20.009 ( -0.304 -7.904 -3.131) 8.507 20.035 ( -0.244 -9.849 -0.027) 9.852 20.046 ( -0.178 -3.785 -6.943) 7.910 20.054 ( 0.057 -0.769 -9.472) 9.503 21.025 ( 1.834 5.657 6.248) 8.626 21.080 ( -3.541 6.322 7.476) 10.412 21.401 ( 12.419 0.290 -1.640) 12.531 21.655 ( -11.414 0.097 -2.278) 11.639 21.941 ( 3.208 -6.407 -4.431) 8.424 22.003 ( -2.565 -4.428 -3.309) 6.094 22.242 ( 0.524 4.269 4.504) 6.227 22.255 ( 0.798 4.002 4.385) 5.991 22.345 ( 4.706 2.962 2.279) 6.009 22.429 ( -2.739 3.591 2.489) 5.157 22.598 ( 6.177 -1.890 -1.521) 6.636 22.713 ( -4.681 -2.388 -2.320) 5.745 ======================= Grid point 37 (10/11) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 0.211 2.789 3.341) 4.357 1.026 ( 0.975 -0.794 1.249) 1.772 1.089 ( -1.583 -0.079 3.347) 3.703 1.106 ( -1.809 -2.156 2.191) 3.566 1.180 ( -0.202 -0.337 0.135) 0.416 1.192 ( 0.503 0.546 -0.028) 0.743 1.232 ( 1.789 -2.033 -1.172) 2.951 1.287 ( -0.927 0.523 -2.798) 2.993 1.291 ( 0.469 0.326 -4.256) 4.294 1.446 ( -1.291 -2.179 5.977) 6.492 1.645 ( 2.045 4.750 -4.254) 6.696 1.691 ( 0.872 0.989 -5.096) 5.264 1.978 ( -1.344 -0.496 3.603) 3.877 2.092 ( -5.994 -6.822 3.106) 9.598 2.147 ( 5.529 3.747 11.500) 13.299 2.328 ( -3.547 -10.954 15.482) 19.294 2.356 ( -8.904 -2.360 7.998) 12.199 2.455 ( -2.224 -2.556 -13.686) 14.099 2.856 ( -0.944 3.924 9.277) 10.117 2.920 ( 10.057 10.337 1.743) 14.527 3.051 ( 8.416 -1.583 -0.874) 8.608 3.132 ( -3.150 11.490 4.606) 12.773 3.161 ( 11.195 13.497 -1.646) 17.613 3.279 ( -1.367 -1.430 15.365) 15.492 3.337 ( 12.134 4.286 -2.373) 13.086 3.524 ( 8.198 1.117 -5.256) 9.802 3.601 ( -1.440 1.737 2.630) 3.465 3.617 ( -0.085 -0.487 0.824) 0.961 3.685 ( 7.415 -0.696 -1.837) 7.671 3.755 ( 2.562 5.333 -4.711) 7.564 3.781 ( -1.637 -0.614 1.902) 2.583 3.792 ( -1.910 1.876 -0.613) 2.747 3.879 ( -1.568 1.915 -2.326) 3.397 3.902 ( 1.130 0.415 -1.493) 1.918 4.017 ( -4.473 -8.456 -5.986) 11.285 4.058 ( -0.095 1.375 0.014) 1.379 4.088 ( -8.626 -7.140 -5.932) 12.672 4.203 ( 0.780 -7.203 -3.421) 8.012 4.221 ( -5.946 3.298 -1.146) 6.895 4.278 ( -1.602 -0.442 -1.827) 2.469 4.578 ( 1.258 -1.437 0.477) 1.968 4.688 ( 2.875 3.839 -1.175) 4.938 4.712 ( 0.035 1.836 1.036) 2.108 4.833 ( 0.919 -3.572 -3.036) 4.777 4.882 ( -0.320 -1.928 -4.045) 4.492 4.900 ( -1.911 3.214 -2.537) 4.519 4.967 ( -0.110 -1.077 -3.376) 3.545 5.072 ( -2.601 -5.619 1.541) 6.381 5.106 ( -3.106 -2.794 -1.027) 4.302 5.161 ( 1.574 0.618 4.826) 5.114 5.204 ( -1.560 0.176 2.215) 2.715 5.251 ( -0.368 1.036 5.401) 5.511 5.276 ( 0.351 0.619 3.774) 3.840 5.289 ( -1.186 1.347 0.795) 1.963 5.329 ( -1.959 -1.371 2.557) 3.501 5.348 ( 0.562 0.073 -2.008) 2.087 5.374 ( -1.245 -1.322 5.445) 5.740 5.446 ( 1.995 -2.228 0.789) 3.092 5.487 ( -1.152 -0.748 0.482) 1.456 5.589 ( 0.300 1.766 2.785) 3.311 5.626 ( -0.003 -0.044 3.782) 3.782 5.667 ( -0.829 2.241 3.460) 4.205 5.747 ( 0.846 -1.125 -0.719) 1.580 5.775 ( 3.059 2.160 -4.893) 6.162 5.810 ( 2.632 2.033 -3.118) 4.558 5.923 ( -3.405 -3.073 -4.475) 6.408 5.961 ( -1.144 -4.916 -3.719) 6.269 6.007 ( -4.107 0.362 -5.106) 6.563 6.152 ( 0.829 1.020 -3.655) 3.884 6.208 ( 0.761 2.606 5.274) 5.932 6.215 ( 2.384 1.213 5.004) 5.674 6.351 ( 8.631 8.206 6.779) 13.703 6.359 ( 2.052 2.177 5.278) 6.066 6.515 ( -2.903 -3.829 8.431) 9.704 6.871 ( 1.167 1.863 -4.494) 5.003 7.062 ( -3.331 -0.805 1.037) 3.580 7.076 ( -1.379 -1.834 0.847) 2.446 7.178 ( -2.940 -3.528 0.129) 4.594 7.331 ( -1.473 -3.803 -1.202) 4.252 7.431 ( -6.176 -7.448 -2.173) 9.916 7.503 ( -4.912 -2.726 -13.927) 15.018 7.522 ( -2.507 -4.834 -13.622) 14.670 7.923 ( 0.553 0.661 -20.880) 20.898 7.973 ( -3.818 -3.299 -19.531) 20.172 8.171 ( -2.128 -0.017 -0.073) 2.129 8.197 ( 3.822 2.479 11.262) 12.148 8.211 ( 0.561 0.840 2.931) 3.100 8.250 ( -0.438 -1.347 4.233) 4.464 8.316 ( -1.053 -0.202 2.487) 2.709 8.355 ( -0.155 -1.936 1.060) 2.213 8.433 ( 0.719 2.272 0.069) 2.384 8.533 ( -0.742 1.068 3.621) 3.848 8.637 ( 9.177 8.421 -1.810) 12.586 8.798 ( -3.168 -3.626 0.944) 4.907 9.052 ( 0.320 0.208 -5.015) 5.030 9.161 ( -7.426 -7.711 -2.927) 11.098 9.559 ( 0.770 0.037 3.306) 3.394 9.579 ( -1.112 -1.899 3.298) 3.965 9.715 ( 3.850 4.309 0.387) 5.791 9.772 ( 1.002 0.188 4.142) 4.265 9.840 ( 0.023 1.904 -4.391) 4.786 9.905 ( -4.032 -3.057 -1.320) 5.229 10.315 ( -0.563 2.438 9.947) 10.257 10.333 ( -0.313 2.423 9.938) 10.234 10.492 ( 7.506 -0.440 1.218) 7.617 10.495 ( 9.026 -1.801 1.776) 9.374 10.584 ( -0.632 6.467 -2.456) 6.946 10.621 ( -2.551 2.166 -2.720) 4.312 11.808 ( -1.262 0.332 -0.549) 1.416 11.819 ( -2.059 0.232 -0.169) 2.079 11.851 ( 0.220 -2.017 -2.130) 2.942 11.867 ( 0.111 -1.545 0.150) 1.556 11.977 ( 0.656 0.465 -5.842) 5.897 12.023 ( -0.419 0.187 -7.132) 7.147 12.258 ( 2.991 2.596 6.643) 7.734 12.320 ( -0.122 2.685 7.159) 7.647 12.349 ( 3.003 0.175 5.313) 6.106 12.389 ( -0.995 -0.750 3.282) 3.510 12.401 ( 0.571 0.151 1.112) 1.259 12.426 ( 2.073 0.353 2.479) 3.251 12.454 ( -0.992 0.630 3.883) 4.057 12.459 ( -0.156 0.147 5.798) 5.802 12.484 ( -0.485 -1.169 3.670) 3.882 12.505 ( 0.248 0.480 2.184) 2.250 12.743 ( 4.027 6.795 -2.360) 8.243 12.840 ( -2.358 1.716 0.348) 2.937 12.880 ( 1.173 -0.649 -3.595) 3.837 12.941 ( 4.111 -1.289 -2.956) 5.225 13.001 ( 1.948 -0.253 -0.322) 1.990 13.011 ( 0.272 -4.574 -1.055) 4.702 13.044 ( -2.865 0.383 -0.901) 3.028 13.076 ( -0.233 -0.216 -0.229) 0.392 13.096 ( -2.670 3.358 -4.826) 6.457 13.109 ( -1.300 -3.482 -0.510) 3.752 13.181 ( -2.532 2.301 1.130) 3.603 13.220 ( -0.119 -0.252 -4.324) 4.333 13.304 ( -0.025 -6.017 -6.059) 8.539 13.345 ( -1.998 -0.860 -3.907) 4.472 13.629 ( 2.134 0.932 4.531) 5.094 13.630 ( -2.264 -1.633 0.987) 2.961 13.655 ( -1.221 2.200 3.615) 4.405 13.707 ( 1.105 -1.338 1.577) 2.345 13.759 ( -0.854 -0.522 -0.089) 1.005 13.771 ( -0.333 0.415 -1.661) 1.744 13.814 ( -0.531 -0.554 -6.035) 6.084 13.986 ( -0.138 1.353 0.571) 1.475 13.989 ( 1.590 -0.006 0.250) 1.609 14.055 ( -0.609 -0.325 -2.992) 3.071 14.374 ( 2.675 -0.136 17.112) 17.321 14.553 ( 4.549 2.244 17.296) 18.025 14.725 ( 4.105 11.918 2.954) 12.946 14.812 ( -0.925 7.770 4.597) 9.075 14.990 ( 13.947 4.059 -1.476) 14.601 15.070 ( 8.393 0.552 0.959) 8.465 15.142 ( -0.032 -0.269 0.098) 0.288 15.151 ( 0.039 0.030 0.340) 0.343 15.468 ( -2.943 0.584 -0.617) 3.063 15.485 ( -4.338 2.243 -0.639) 4.925 15.527 ( -0.613 -3.560 -1.975) 4.117 15.555 ( -2.235 -0.980 -3.077) 3.927 15.637 ( -3.968 -7.146 2.948) 8.689 15.802 ( -12.478 -3.586 4.665) 13.795 15.974 ( 0.131 -3.789 -8.817) 9.598 16.133 ( 4.348 -4.696 -8.359) 10.528 16.294 ( -6.291 -6.596 -10.183) 13.666 16.466 ( -6.407 -0.923 -18.302) 19.413 16.638 ( 3.080 2.593 6.370) 7.535 16.829 ( 0.922 -0.669 2.069) 2.362 16.849 ( -0.249 1.099 1.461) 1.845 16.986 ( -0.521 3.065 3.968) 5.040 17.132 ( -1.005 -1.734 -1.378) 2.433 17.148 ( -1.194 -2.689 -1.967) 3.539 17.188 ( -0.562 -1.756 -7.462) 7.686 17.396 ( 0.568 0.440 -6.453) 6.493 17.713 ( 6.082 5.276 8.750) 11.890 17.809 ( 0.331 -1.114 9.127) 9.201 17.871 ( -1.466 1.254 2.427) 3.101 17.926 ( -1.858 -1.692 5.555) 6.097 18.087 ( 2.397 2.359 -2.186) 4.011 18.098 ( 1.649 1.542 -2.358) 3.265 18.801 ( 3.185 2.659 3.658) 5.531 18.867 ( 0.654 -2.799 4.790) 5.586 18.915 ( -3.069 2.940 0.972) 4.360 18.958 ( -4.224 -1.026 2.456) 4.992 19.122 ( 4.724 1.322 -5.268) 7.198 19.133 ( 3.635 0.434 -5.064) 6.248 19.796 ( -2.807 -3.894 -0.725) 4.855 19.825 ( -2.320 -4.422 0.316) 5.003 19.831 ( -4.337 -3.347 -0.223) 5.483 19.842 ( -5.953 -1.543 -0.021) 6.150 20.022 ( -0.045 -0.403 -10.681) 10.688 20.044 ( 0.201 -0.289 -10.052) 10.058 21.133 ( 3.548 4.110 7.416) 9.191 21.177 ( 0.052 1.000 8.926) 8.982 21.440 ( 6.314 4.764 -0.264) 7.914 21.582 ( -5.190 -6.736 2.635) 8.903 21.886 ( -0.242 0.861 -10.818) 10.855 21.930 ( -3.507 -2.781 -8.285) 9.416 22.297 ( 1.087 0.892 7.236) 7.371 22.298 ( 0.744 1.183 7.403) 7.533 22.431 ( 4.403 4.006 -0.014) 5.952 22.494 ( 0.876 0.188 0.753) 1.170 22.576 ( 1.205 1.619 -1.422) 2.469 22.647 ( -3.801 -3.698 -1.739) 5.581 ======================= Grid point 62 (11/11) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 0.826 0.826 0.826) 1.431 1.031 ( 0.826 0.826 0.826) 1.431 1.091 ( -2.198 -2.198 -2.198) 3.808 1.135 ( 0.021 0.021 0.021) 0.036 1.172 ( -1.514 -1.514 -1.514) 2.622 1.172 ( -1.514 -1.514 -1.514) 2.622 1.241 ( 1.237 1.237 1.237) 2.142 1.241 ( 1.237 1.237 1.237) 2.142 1.263 ( -0.027 -0.027 -0.027) 0.048 1.562 ( 0.649 0.649 0.649) 1.124 1.562 ( 0.649 0.649 0.649) 1.124 1.608 ( -1.829 -1.829 -1.829) 3.168 2.028 ( -2.402 -2.402 -2.402) 4.160 2.028 ( -2.402 -2.402 -2.402) 4.160 2.142 ( -3.702 -3.702 -3.702) 6.411 2.142 ( -3.702 -3.702 -3.702) 6.411 2.814 ( 11.079 11.079 11.079) 19.190 2.814 ( 11.079 11.079 11.079) 19.190 3.037 ( 4.931 4.931 4.931) 8.541 3.047 ( 5.652 5.652 5.652) 9.790 3.047 ( 5.652 5.652 5.652) 9.790 3.137 ( 8.613 8.613 8.613) 14.918 3.261 ( 3.755 3.755 3.755) 6.503 3.261 ( 3.755 3.755 3.755) 6.503 3.493 ( 2.657 2.657 2.657) 4.601 3.493 ( 2.657 2.657 2.657) 4.601 3.615 ( -1.248 -1.248 -1.248) 2.161 3.641 ( -1.746 -1.746 -1.746) 3.023 3.641 ( -1.746 -1.746 -1.746) 3.023 3.687 ( 2.222 2.222 2.222) 3.848 3.801 ( -2.781 -2.781 -2.781) 4.817 3.801 ( -2.781 -2.781 -2.781) 4.817 3.846 ( -1.596 -1.596 -1.596) 2.764 3.894 ( 0.385 0.385 0.385) 0.666 3.902 ( -4.443 -4.443 -4.443) 7.695 3.902 ( -4.443 -4.443 -4.443) 7.695 4.050 ( -1.375 -1.375 -1.375) 2.382 4.060 ( -8.869 -8.869 -8.869) 15.361 4.060 ( -8.869 -8.869 -8.869) 15.361 4.270 ( 0.502 0.502 0.502) 0.869 4.649 ( 2.113 2.113 2.113) 3.659 4.649 ( 2.113 2.113 2.113) 3.659 4.711 ( -0.595 -0.595 -0.595) 1.031 4.756 ( -3.832 -3.832 -3.832) 6.638 4.756 ( -3.832 -3.832 -3.832) 6.638 4.923 ( -0.624 -0.624 -0.624) 1.081 5.015 ( 5.405 5.405 5.405) 9.361 5.095 ( 2.457 2.457 2.457) 4.256 5.118 ( -2.617 -2.617 -2.617) 4.534 5.118 ( -2.617 -2.617 -2.617) 4.534 5.244 ( 0.372 0.372 0.372) 0.644 5.244 ( 0.372 0.372 0.372) 0.644 5.335 ( 2.148 2.148 2.148) 3.720 5.370 ( 2.020 2.020 2.020) 3.500 5.392 ( 2.491 2.491 2.491) 4.315 5.392 ( 2.491 2.491 2.491) 4.315 5.429 ( -0.973 -0.973 -0.973) 1.686 5.497 ( 1.806 1.806 1.806) 3.129 5.497 ( 1.806 1.806 1.806) 3.129 5.601 ( -2.644 -2.644 -2.644) 4.580 5.680 ( 0.439 0.439 0.439) 0.760 5.680 ( 0.439 0.439 0.439) 0.760 5.743 ( 1.057 1.057 1.057) 1.830 5.743 ( 1.057 1.057 1.057) 1.830 5.763 ( 0.093 0.093 0.093) 0.160 5.827 ( -3.987 -3.987 -3.987) 6.906 5.904 ( -2.900 -2.900 -2.900) 5.023 5.904 ( -2.900 -2.900 -2.900) 5.023 6.106 ( -0.691 -0.691 -0.691) 1.196 6.295 ( 2.266 2.266 2.266) 3.924 6.295 ( 2.266 2.266 2.266) 3.924 6.449 ( 2.659 2.659 2.659) 4.605 6.533 ( 9.903 9.903 9.903) 17.153 6.735 ( 1.431 1.431 1.431) 2.479 6.735 ( 1.431 1.431 1.431) 2.479 7.099 ( -4.995 -4.995 -4.995) 8.652 7.099 ( -4.974 -4.974 -4.974) 8.615 7.099 ( 2.027 2.027 2.027) 3.511 7.266 ( -6.651 -6.651 -6.651) 11.519 7.276 ( -1.014 -1.014 -1.014) 1.756 7.276 ( -1.014 -1.014 -1.014) 1.756 7.499 ( -6.639 -6.639 -6.639) 11.498 7.499 ( -6.639 -6.639 -6.639) 11.498 7.616 ( -10.539 -10.539 -10.539) 18.254 8.133 ( -1.814 -1.814 -1.814) 3.141 8.133 ( -1.814 -1.814 -1.814) 3.141 8.332 ( -0.084 -0.084 -0.084) 0.146 8.332 ( -0.084 -0.084 -0.084) 0.146 8.439 ( 8.824 8.824 8.824) 15.283 8.473 ( 1.806 1.806 1.806) 3.129 8.570 ( 5.615 5.615 5.615) 9.726 8.570 ( 5.615 5.615 5.615) 9.726 8.605 ( 1.309 1.309 1.309) 2.268 8.859 ( -3.296 -3.296 -3.296) 5.710 8.859 ( -3.296 -3.296 -3.296) 5.710 9.020 ( -8.611 -8.611 -8.611) 14.914 9.663 ( 1.842 1.842 1.842) 3.191 9.682 ( 2.353 2.353 2.353) 4.075 9.682 ( 2.353 2.353 2.353) 4.075 9.787 ( -0.464 -0.464 -0.464) 0.804 9.787 ( -0.464 -0.464 -0.464) 0.804 9.860 ( -3.377 -3.377 -3.377) 5.850 10.495 ( 2.923 2.923 2.923) 5.063 10.495 ( 2.923 2.923 2.923) 5.063 10.534 ( 0.849 0.849 0.849) 1.471 10.538 ( 2.023 2.023 2.023) 3.503 10.538 ( 2.023 2.023 2.023) 3.503 10.577 ( -0.621 -0.621 -0.621) 1.076 11.805 ( -0.298 -0.298 -0.298) 0.517 11.805 ( -0.298 -0.298 -0.298) 0.517 11.816 ( -1.210 -1.210 -1.210) 2.095 11.887 ( -0.452 -0.452 -0.452) 0.783 11.887 ( -0.452 -0.452 -0.452) 0.783 11.924 ( -2.494 -2.494 -2.494) 4.319 12.382 ( 2.781 2.781 2.781) 4.816 12.398 ( 0.647 0.647 0.647) 1.121 12.398 ( 0.647 0.647 0.647) 1.121 12.439 ( 3.016 3.016 3.016) 5.224 12.470 ( 2.966 2.966 2.966) 5.136 12.470 ( 2.966 2.966 2.966) 5.136 12.525 ( 1.603 1.603 1.603) 2.776 12.525 ( 1.603 1.603 1.603) 2.776 12.536 ( 1.040 1.040 1.040) 1.801 12.685 ( 3.164 3.164 3.164) 5.481 12.685 ( 3.164 3.164 3.164) 5.481 12.818 ( -2.084 -2.084 -2.084) 3.610 12.818 ( -2.084 -2.084 -2.084) 3.610 12.896 ( -0.024 -0.024 -0.024) 0.042 12.964 ( -3.531 -3.531 -3.531) 6.117 12.964 ( -3.531 -3.531 -3.531) 6.117 13.029 ( 1.348 1.348 1.348) 2.335 13.062 ( -1.777 -1.777 -1.777) 3.077 13.067 ( -0.411 -0.411 -0.411) 0.713 13.067 ( -0.411 -0.411 -0.411) 0.713 13.138 ( -2.502 -2.502 -2.502) 4.334 13.213 ( -0.569 -0.569 -0.569) 0.986 13.213 ( -0.569 -0.569 -0.569) 0.986 13.254 ( -2.747 -2.747 -2.747) 4.757 13.656 ( -0.860 -0.860 -0.860) 1.490 13.656 ( -0.860 -0.860 -0.860) 1.490 13.708 ( -0.159 -0.159 -0.159) 0.275 13.708 ( -0.159 -0.159 -0.159) 0.275 13.741 ( 1.806 1.806 1.806) 3.129 13.762 ( 0.086 0.086 0.086) 0.150 13.762 ( 0.086 0.086 0.086) 0.150 13.999 ( 0.567 0.567 0.567) 0.982 13.999 ( 0.567 0.567 0.567) 0.982 14.022 ( -0.741 -0.741 -0.741) 1.284 14.742 ( 7.967 7.967 7.967) 13.799 14.742 ( 7.967 7.967 7.967) 13.799 14.904 ( -0.048 -0.048 -0.048) 0.082 14.971 ( 8.619 8.619 8.619) 14.928 14.971 ( 8.619 8.619 8.619) 14.928 15.092 ( 1.342 1.342 1.342) 2.325 15.143 ( -0.163 -0.163 -0.163) 0.282 15.157 ( 0.085 0.085 0.085) 0.147 15.456 ( -1.295 -1.295 -1.295) 2.242 15.456 ( -1.295 -1.295 -1.295) 2.242 15.502 ( -0.702 -0.702 -0.702) 1.215 15.502 ( -0.702 -0.702 -0.702) 1.215 15.720 ( 1.673 1.673 1.673) 2.897 15.826 ( -5.514 -5.514 -5.514) 9.550 15.826 ( -5.514 -5.514 -5.514) 9.550 15.898 ( -2.606 -2.606 -2.606) 4.513 16.086 ( -10.693 -10.693 -10.693) 18.522 16.086 ( -10.693 -10.693 -10.693) 18.522 16.780 ( 5.355 5.355 5.355) 9.275 16.873 ( 0.783 0.783 0.783) 1.355 16.873 ( 0.783 0.783 0.783) 1.355 17.035 ( 1.790 1.790 1.790) 3.100 17.104 ( -1.392 -1.392 -1.392) 2.411 17.104 ( -1.392 -1.392 -1.392) 2.411 17.113 ( -1.216 -1.216 -1.216) 2.106 17.287 ( -3.305 -3.305 -3.305) 5.725 17.856 ( 5.671 5.671 5.671) 9.823 17.934 ( 1.767 1.767 1.767) 3.061 17.934 ( 1.767 1.767 1.767) 3.061 18.029 ( -0.062 -0.062 -0.062) 0.107 18.029 ( -0.062 -0.062 -0.062) 0.107 18.050 ( -0.547 -0.547 -0.547) 0.947 18.880 ( 3.450 3.450 3.450) 5.975 18.940 ( 0.592 0.592 0.592) 1.025 18.940 ( 0.592 0.592 0.592) 1.025 19.034 ( -0.510 -0.510 -0.510) 0.884 19.034 ( -0.510 -0.510 -0.510) 0.884 19.037 ( -0.016 -0.016 -0.016) 0.027 19.774 ( -2.344 -2.344 -2.344) 4.059 19.823 ( -2.446 -2.446 -2.446) 4.237 19.823 ( -2.446 -2.446 -2.446) 4.237 19.833 ( -2.239 -2.239 -2.239) 3.878 19.833 ( -2.239 -2.239 -2.239) 3.878 19.847 ( -2.379 -2.379 -2.379) 4.121 21.293 ( 6.839 6.839 6.839) 11.846 21.401 ( 4.061 4.061 4.061) 7.034 21.401 ( 4.061 4.061 4.061) 7.034 21.651 ( -3.630 -3.630 -3.630) 6.288 21.651 ( -3.630 -3.630 -3.630) 6.288 21.768 ( -6.887 -6.887 -6.887) 11.928 22.406 ( 2.893 2.893 2.893) 5.010 22.431 ( 2.454 2.454 2.454) 4.251 22.431 ( 2.454 2.454 2.454) 4.251 22.531 ( -0.014 -0.014 -0.014) 0.025 22.531 ( -0.014 -0.014 -0.014) 0.025 22.597 ( -2.996 -2.996 -2.996) 5.190 =================== 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 3/25500 10.0 93.770 93.770 93.770 0.000 0.000 0.000 3/25500 20.0 23.496 23.496 23.496 0.000 0.000 0.000 3/25500 30.0 12.696 12.696 12.696 0.000 0.000 0.000 3/25500 40.0 8.803 8.803 8.803 0.000 0.000 0.000 3/25500 50.0 6.773 6.773 6.773 0.000 0.000 0.000 3/25500 60.0 5.527 5.527 5.527 0.000 0.000 0.000 3/25500 70.0 4.685 4.685 4.685 0.000 0.000 0.000 3/25500 80.0 4.075 4.075 4.075 0.000 0.000 0.000 3/25500 90.0 3.609 3.609 3.609 0.000 0.000 0.000 3/25500 100.0 3.239 3.239 3.239 0.000 0.000 0.000 3/25500 110.0 2.938 2.938 2.938 0.000 0.000 0.000 3/25500 120.0 2.687 2.687 2.687 0.000 0.000 0.000 3/25500 130.0 2.475 2.475 2.475 0.000 0.000 0.000 3/25500 140.0 2.293 2.293 2.293 0.000 0.000 0.000 3/25500 150.0 2.136 2.136 2.136 0.000 0.000 0.000 3/25500 160.0 1.998 1.998 1.998 0.000 0.000 0.000 3/25500 170.0 1.877 1.877 1.877 0.000 0.000 0.000 3/25500 180.0 1.770 1.770 1.770 0.000 0.000 0.000 3/25500 190.0 1.675 1.675 1.675 0.000 0.000 0.000 3/25500 200.0 1.589 1.589 1.589 0.000 0.000 0.000 3/25500 210.0 1.512 1.512 1.512 0.000 0.000 0.000 3/25500 220.0 1.442 1.442 1.442 0.000 0.000 0.000 3/25500 230.0 1.378 1.378 1.378 0.000 0.000 0.000 3/25500 240.0 1.320 1.320 1.320 0.000 0.000 0.000 3/25500 250.0 1.266 1.266 1.266 0.000 0.000 0.000 3/25500 260.0 1.217 1.217 1.217 0.000 0.000 0.000 3/25500 270.0 1.172 1.172 1.172 0.000 0.000 0.000 3/25500 280.0 1.130 1.130 1.130 0.000 0.000 0.000 3/25500 290.0 1.091 1.091 1.091 0.000 0.000 0.000 3/25500 300.0 1.054 1.054 1.054 0.000 0.000 0.000 3/25500 310.0 1.020 1.020 1.020 0.000 0.000 0.000 3/25500 320.0 0.988 0.988 0.988 0.000 0.000 0.000 3/25500 330.0 0.958 0.958 0.958 0.000 0.000 0.000 3/25500 340.0 0.930 0.930 0.930 0.000 0.000 0.000 3/25500 350.0 0.903 0.903 0.903 0.000 0.000 0.000 3/25500 360.0 0.878 0.878 0.878 0.000 0.000 0.000 3/25500 370.0 0.855 0.855 0.855 0.000 0.000 0.000 3/25500 380.0 0.832 0.832 0.832 0.000 0.000 0.000 3/25500 390.0 0.811 0.811 0.811 0.000 0.000 0.000 3/25500 400.0 0.791 0.791 0.791 0.000 0.000 0.000 3/25500 410.0 0.771 0.771 0.771 0.000 0.000 0.000 3/25500 420.0 0.753 0.753 0.753 0.000 0.000 0.000 3/25500 430.0 0.736 0.736 0.736 0.000 0.000 0.000 3/25500 440.0 0.719 0.719 0.719 0.000 0.000 0.000 3/25500 450.0 0.703 0.703 0.703 0.000 0.000 0.000 3/25500 460.0 0.688 0.688 0.688 0.000 0.000 0.000 3/25500 470.0 0.673 0.673 0.673 0.000 0.000 0.000 3/25500 480.0 0.659 0.659 0.659 0.000 0.000 0.000 3/25500 490.0 0.646 0.646 0.646 0.000 0.000 0.000 3/25500 500.0 0.633 0.633 0.633 0.000 0.000 0.000 3/25500 510.0 0.621 0.621 0.621 0.000 0.000 0.000 3/25500 520.0 0.609 0.609 0.609 0.000 0.000 0.000 3/25500 530.0 0.597 0.597 0.597 0.000 0.000 0.000 3/25500 540.0 0.586 0.586 0.586 0.000 0.000 0.000 3/25500 550.0 0.576 0.576 0.576 0.000 0.000 0.000 3/25500 560.0 0.566 0.566 0.566 0.000 0.000 0.000 3/25500 570.0 0.556 0.556 0.556 0.000 0.000 0.000 3/25500 580.0 0.546 0.546 0.546 0.000 0.000 0.000 3/25500 590.0 0.537 0.537 0.537 0.000 0.000 0.000 3/25500 600.0 0.528 0.528 0.528 0.000 0.000 0.000 3/25500 610.0 0.519 0.519 0.519 0.000 0.000 0.000 3/25500 620.0 0.511 0.511 0.511 0.000 0.000 0.000 3/25500 630.0 0.503 0.503 0.503 0.000 0.000 0.000 3/25500 640.0 0.495 0.495 0.495 0.000 0.000 0.000 3/25500 650.0 0.488 0.488 0.488 0.000 0.000 0.000 3/25500 660.0 0.480 0.480 0.480 0.000 0.000 0.000 3/25500 670.0 0.473 0.473 0.473 0.000 0.000 0.000 3/25500 680.0 0.466 0.466 0.466 0.000 0.000 0.000 3/25500 690.0 0.459 0.459 0.459 0.000 0.000 0.000 3/25500 700.0 0.453 0.453 0.453 0.000 0.000 0.000 3/25500 710.0 0.447 0.447 0.447 0.000 0.000 0.000 3/25500 720.0 0.440 0.440 0.440 0.000 0.000 0.000 3/25500 730.0 0.434 0.434 0.434 0.000 0.000 0.000 3/25500 740.0 0.429 0.429 0.429 0.000 0.000 0.000 3/25500 750.0 0.423 0.423 0.423 0.000 0.000 0.000 3/25500 760.0 0.417 0.417 0.417 0.000 0.000 0.000 3/25500 770.0 0.412 0.412 0.412 0.000 0.000 0.000 3/25500 780.0 0.407 0.407 0.407 0.000 0.000 0.000 3/25500 790.0 0.402 0.402 0.402 0.000 0.000 0.000 3/25500 800.0 0.397 0.397 0.397 0.000 0.000 0.000 3/25500 810.0 0.392 0.392 0.392 0.000 0.000 0.000 3/25500 820.0 0.387 0.387 0.387 0.000 0.000 0.000 3/25500 830.0 0.382 0.382 0.382 0.000 0.000 0.000 3/25500 840.0 0.378 0.378 0.378 0.000 0.000 0.000 3/25500 850.0 0.373 0.373 0.373 0.000 0.000 0.000 3/25500 860.0 0.369 0.369 0.369 0.000 0.000 0.000 3/25500 870.0 0.365 0.365 0.365 0.000 0.000 0.000 3/25500 880.0 0.361 0.361 0.361 0.000 0.000 0.000 3/25500 890.0 0.357 0.357 0.357 0.000 0.000 0.000 3/25500 900.0 0.353 0.353 0.353 0.000 0.000 0.000 3/25500 910.0 0.349 0.349 0.349 0.000 0.000 0.000 3/25500 920.0 0.345 0.345 0.345 0.000 0.000 0.000 3/25500 930.0 0.341 0.341 0.341 0.000 0.000 0.000 3/25500 940.0 0.338 0.338 0.338 0.000 0.000 0.000 3/25500 950.0 0.334 0.334 0.334 0.000 0.000 0.000 3/25500 960.0 0.331 0.331 0.331 0.000 0.000 0.000 3/25500 970.0 0.327 0.327 0.327 0.000 0.000 0.000 3/25500 980.0 0.324 0.324 0.324 0.000 0.000 0.000 3/25500 990.0 0.321 0.321 0.321 0.000 0.000 0.000 3/25500 1000.0 0.317 0.317 0.317 0.000 0.000 0.000 3/25500 Thermal conductivity related properties were written into "kappa-m555.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:35:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|