----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:46:18]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.476677150000000 5.476677150000000 5.476677150000000 b 5.476677150000000 -5.476677150000000 5.476677150000000 c 5.476677150000000 5.476677150000000 -5.476677150000000 Atomic positions (fractional): *1 O 0.00000000000000 0.47274576431290 0.19824918090936 15.999 2 O 0.80175081909064 0.80175081909064 0.27449658340354 15.999 3 O 0.19824918090936 0.00000000000000 0.47274576431290 15.999 4 O 0.52725423568710 0.72550341659646 0.52725423568710 15.999 5 O 0.47274576431290 0.19824918090936 0.00000000000000 15.999 6 O 0.72550341659646 0.52725423568710 0.52725423568710 15.999 7 O 0.27449658340354 0.80175081909064 0.80175081909064 15.999 8 O 0.19824918090936 0.47274576431290 0.00000000000000 15.999 9 O 0.52725423568710 0.52725423568710 0.72550341659646 15.999 10 O 0.47274576431290 0.00000000000000 0.19824918090936 15.999 11 O 0.80175081909064 0.27449658340354 0.80175081909064 15.999 12 O 0.00000000000000 0.19824918090936 0.47274576431290 15.999 *13 O 0.00000000000000 0.51107531923381 0.71168427926045 15.999 14 O 0.28831572073955 0.28831572073955 0.79939103997336 15.999 15 O 0.71168427926045 0.00000000000000 0.51107531923381 15.999 16 O 0.48892468076619 0.20060896002664 0.48892468076619 15.999 17 O 0.00000000000000 0.71168427926045 0.51107531923381 15.999 18 O 0.28831572073955 0.79939103997336 0.28831572073955 15.999 19 O 0.51107531923381 0.00000000000000 0.71168427926045 15.999 20 O 0.48892468076619 0.48892468076619 0.20060896002664 15.999 21 O 0.71168427926045 0.51107531923381 0.00000000000000 15.999 22 O 0.79939103997336 0.28831572073955 0.28831572073955 15.999 23 O 0.20060896002664 0.48892468076619 0.48892468076619 15.999 24 O 0.51107531923381 0.71168427926045 0.00000000000000 15.999 *25 Sb 0.48937934126642 0.48937934126642 0.48937934126642 121.760 26 Sb 0.51062065873358 0.00000000000000 0.00000000000000 121.760 27 Sb 0.00000000000000 0.51062065873358 0.00000000000000 121.760 28 Sb 0.00000000000000 0.00000000000000 0.51062065873358 121.760 *29 Sb 0.27730155565247 0.00000000000000 0.27730155565247 121.760 30 Sb 0.72269844434753 0.00000000000000 0.72269844434753 121.760 31 Sb 0.00000000000000 0.72269844434753 0.72269844434753 121.760 32 Sb 0.00000000000000 0.27730155565247 0.27730155565247 121.760 33 Sb 0.72269844434753 0.72269844434753 0.00000000000000 121.760 34 Sb 0.27730155565247 0.27730155565247 0.00000000000000 121.760 *35 Nd 0.50000000000000 0.25000000000000 0.75000000000000 144.242 36 Nd 0.25000000000000 0.75000000000000 0.50000000000000 144.242 37 Nd 0.75000000000000 0.25000000000000 0.50000000000000 144.242 38 Nd 0.75000000000000 0.50000000000000 0.25000000000000 144.242 39 Nd 0.25000000000000 0.50000000000000 0.75000000000000 144.242 40 Nd 0.50000000000000 0.75000000000000 0.25000000000000 144.242 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.953354299999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.953354299999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.953354299999999 Atomic positions (fractional): *1 O 0.83549747261113 0.36275170829823 0.63724829170177 15.999 > 1 2 O 0.13724829170177 0.13724829170177 0.66450252738887 15.999 > 2 3 O 0.13724829170177 0.33549747261113 0.86275170829823 15.999 > 3 4 O 0.86275170829823 0.66450252738887 0.86275170829823 15.999 > 4 5 O 0.86275170829823 0.13724829170177 0.33549747261113 15.999 > 5 6 O 0.66450252738887 0.86275170829823 0.86275170829823 15.999 > 6 7 O 0.66450252738887 0.13724829170177 0.13724829170177 15.999 > 7 8 O 0.13724829170177 0.86275170829823 0.33549747261113 15.999 > 8 9 O 0.36275170829823 0.36275170829823 0.16450252738887 15.999 > 9 10 O 0.36275170829823 0.83549747261113 0.63724829170177 15.999 > 10 11 O 0.13724829170177 0.66450252738887 0.13724829170177 15.999 > 11 12 O 0.33549747261113 0.13724829170177 0.86275170829823 15.999 > 12 *13 O 0.61137979924713 0.10030448001332 0.89969551998668 15.999 > 13 14 O 0.39969551998668 0.39969551998668 0.88862020075287 15.999 > 14 15 O 0.39969551998668 0.11137979924713 0.60030448001332 15.999 > 15 16 O 0.10030448001332 0.38862020075287 0.10030448001332 15.999 > 16 17 O 0.11137979924713 0.39969551998668 0.60030448001332 15.999 > 17 18 O 0.89969551998668 0.38862020075287 0.89969551998668 15.999 > 18 19 O 0.10030448001332 0.61137979924713 0.89969551998668 15.999 > 19 20 O 0.10030448001332 0.10030448001332 0.38862020075287 15.999 > 20 21 O 0.89969551998668 0.10030448001332 0.61137979924713 15.999 > 21 22 O 0.38862020075287 0.89969551998668 0.89969551998668 15.999 > 22 23 O 0.38862020075287 0.10030448001332 0.10030448001332 15.999 > 23 24 O 0.10030448001332 0.89969551998668 0.61137979924713 15.999 > 24 25 O 0.33549747261113 0.86275170829823 0.13724829170177 15.999 > 1 26 O 0.63724829170177 0.63724829170177 0.16450252738887 15.999 > 2 27 O 0.63724829170177 0.83549747261113 0.36275170829823 15.999 > 3 28 O 0.36275170829823 0.16450252738887 0.36275170829823 15.999 > 4 29 O 0.36275170829823 0.63724829170177 0.83549747261113 15.999 > 5 30 O 0.16450252738887 0.36275170829823 0.36275170829823 15.999 > 6 31 O 0.16450252738887 0.63724829170177 0.63724829170177 15.999 > 7 32 O 0.63724829170177 0.36275170829823 0.83549747261113 15.999 > 8 33 O 0.86275170829823 0.86275170829823 0.66450252738887 15.999 > 9 34 O 0.86275170829823 0.33549747261113 0.13724829170177 15.999 > 10 35 O 0.63724829170177 0.16450252738887 0.63724829170177 15.999 > 11 36 O 0.83549747261113 0.63724829170177 0.36275170829823 15.999 > 12 37 O 0.11137979924713 0.60030448001332 0.39969551998668 15.999 > 13 38 O 0.89969551998668 0.89969551998668 0.38862020075287 15.999 > 14 39 O 0.89969551998668 0.61137979924713 0.10030448001332 15.999 > 15 40 O 0.60030448001332 0.88862020075287 0.60030448001332 15.999 > 16 41 O 0.61137979924713 0.89969551998668 0.10030448001332 15.999 > 17 42 O 0.39969551998668 0.88862020075287 0.39969551998668 15.999 > 18 43 O 0.60030448001332 0.11137979924713 0.39969551998668 15.999 > 19 44 O 0.60030448001332 0.60030448001332 0.88862020075287 15.999 > 20 45 O 0.39969551998668 0.60030448001332 0.11137979924713 15.999 > 21 46 O 0.88862020075287 0.39969551998668 0.39969551998668 15.999 > 22 47 O 0.88862020075287 0.60030448001332 0.60030448001332 15.999 > 23 48 O 0.60030448001332 0.39969551998668 0.11137979924713 15.999 > 24 *49 Sb 0.24468967063321 0.24468967063321 0.24468967063321 121.760 > 25 50 Sb 0.24468967063321 0.75531032936679 0.75531032936679 121.760 > 26 51 Sb 0.75531032936679 0.24468967063321 0.75531032936679 121.760 > 27 52 Sb 0.25531032936679 0.25531032936679 0.74468967063321 121.760 > 28 *53 Sb 0.00000000000000 0.27730155565247 0.00000000000000 121.760 > 29 54 Sb 0.00000000000000 0.72269844434753 0.00000000000000 121.760 > 30 55 Sb 0.72269844434753 0.00000000000000 0.00000000000000 121.760 > 31 56 Sb 0.27730155565247 0.00000000000000 0.00000000000000 121.760 > 32 57 Sb 0.00000000000000 0.00000000000000 0.72269844434753 121.760 > 33 58 Sb 0.00000000000000 0.00000000000000 0.27730155565247 121.760 > 34 59 Sb 0.74468967063321 0.74468967063321 0.74468967063321 121.760 > 25 60 Sb 0.74468967063321 0.25531032936679 0.25531032936679 121.760 > 26 61 Sb 0.25531032936679 0.74468967063321 0.25531032936679 121.760 > 27 62 Sb 0.75531032936679 0.75531032936679 0.24468967063321 121.760 > 28 63 Sb 0.50000000000000 0.77730155565247 0.50000000000000 121.760 > 29 64 Sb 0.50000000000000 0.22269844434753 0.50000000000000 121.760 > 30 65 Sb 0.22269844434753 0.50000000000000 0.50000000000000 121.760 > 31 66 Sb 0.77730155565247 0.50000000000000 0.50000000000000 121.760 > 32 67 Sb 0.50000000000000 0.50000000000000 0.22269844434753 121.760 > 33 68 Sb 0.50000000000000 0.50000000000000 0.77730155565247 121.760 > 34 *69 Nd 0.25000000000000 0.50000000000000 0.00000000000000 144.242 > 35 70 Nd 0.00000000000000 0.50000000000000 0.75000000000000 144.242 > 36 71 Nd 0.50000000000000 0.00000000000000 0.75000000000000 144.242 > 37 72 Nd 0.00000000000000 0.25000000000000 0.50000000000000 144.242 > 38 73 Nd 0.50000000000000 0.25000000000000 0.00000000000000 144.242 > 39 74 Nd 0.25000000000000 0.00000000000000 0.50000000000000 144.242 > 40 75 Nd 0.75000000000000 0.00000000000000 0.50000000000000 144.242 > 35 76 Nd 0.50000000000000 0.00000000000000 0.25000000000000 144.242 > 36 77 Nd 0.00000000000000 0.50000000000000 0.25000000000000 144.242 > 37 78 Nd 0.50000000000000 0.75000000000000 0.00000000000000 144.242 > 38 79 Nd 0.00000000000000 0.75000000000000 0.50000000000000 144.242 > 39 80 Nd 0.75000000000000 0.50000000000000 0.00000000000000 144.242 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.953354299999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.953354299999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.953354299999999 Atomic positions (fractional): *1 O 0.83549747261113 0.36275170829823 0.63724829170177 15.999 > 1 2 O 0.13724829170177 0.13724829170177 0.66450252738887 15.999 > 2 3 O 0.13724829170177 0.33549747261113 0.86275170829823 15.999 > 3 4 O 0.86275170829823 0.66450252738887 0.86275170829823 15.999 > 4 5 O 0.86275170829823 0.13724829170177 0.33549747261113 15.999 > 5 6 O 0.66450252738887 0.86275170829823 0.86275170829823 15.999 > 6 7 O 0.66450252738887 0.13724829170177 0.13724829170177 15.999 > 7 8 O 0.13724829170177 0.86275170829823 0.33549747261113 15.999 > 8 9 O 0.36275170829823 0.36275170829823 0.16450252738887 15.999 > 9 10 O 0.36275170829823 0.83549747261113 0.63724829170177 15.999 > 10 11 O 0.13724829170177 0.66450252738887 0.13724829170177 15.999 > 11 12 O 0.33549747261113 0.13724829170177 0.86275170829823 15.999 > 12 *13 O 0.61137979924713 0.10030448001332 0.89969551998668 15.999 > 13 14 O 0.39969551998668 0.39969551998668 0.88862020075287 15.999 > 14 15 O 0.39969551998668 0.11137979924713 0.60030448001332 15.999 > 15 16 O 0.10030448001332 0.38862020075287 0.10030448001332 15.999 > 16 17 O 0.11137979924713 0.39969551998668 0.60030448001332 15.999 > 17 18 O 0.89969551998668 0.38862020075287 0.89969551998668 15.999 > 18 19 O 0.10030448001332 0.61137979924713 0.89969551998668 15.999 > 19 20 O 0.10030448001332 0.10030448001332 0.38862020075287 15.999 > 20 21 O 0.89969551998668 0.10030448001332 0.61137979924713 15.999 > 21 22 O 0.38862020075287 0.89969551998668 0.89969551998668 15.999 > 22 23 O 0.38862020075287 0.10030448001332 0.10030448001332 15.999 > 23 24 O 0.10030448001332 0.89969551998668 0.61137979924713 15.999 > 24 25 O 0.33549747261113 0.86275170829823 0.13724829170177 15.999 > 1 26 O 0.63724829170177 0.63724829170177 0.16450252738887 15.999 > 2 27 O 0.63724829170177 0.83549747261113 0.36275170829823 15.999 > 3 28 O 0.36275170829823 0.16450252738887 0.36275170829823 15.999 > 4 29 O 0.36275170829823 0.63724829170177 0.83549747261113 15.999 > 5 30 O 0.16450252738887 0.36275170829823 0.36275170829823 15.999 > 6 31 O 0.16450252738887 0.63724829170177 0.63724829170177 15.999 > 7 32 O 0.63724829170177 0.36275170829823 0.83549747261113 15.999 > 8 33 O 0.86275170829823 0.86275170829823 0.66450252738887 15.999 > 9 34 O 0.86275170829823 0.33549747261113 0.13724829170177 15.999 > 10 35 O 0.63724829170177 0.16450252738887 0.63724829170177 15.999 > 11 36 O 0.83549747261113 0.63724829170177 0.36275170829823 15.999 > 12 37 O 0.11137979924713 0.60030448001332 0.39969551998668 15.999 > 13 38 O 0.89969551998668 0.89969551998668 0.38862020075287 15.999 > 14 39 O 0.89969551998668 0.61137979924713 0.10030448001332 15.999 > 15 40 O 0.60030448001332 0.88862020075287 0.60030448001332 15.999 > 16 41 O 0.61137979924713 0.89969551998668 0.10030448001332 15.999 > 17 42 O 0.39969551998668 0.88862020075287 0.39969551998668 15.999 > 18 43 O 0.60030448001332 0.11137979924713 0.39969551998668 15.999 > 19 44 O 0.60030448001332 0.60030448001332 0.88862020075287 15.999 > 20 45 O 0.39969551998668 0.60030448001332 0.11137979924713 15.999 > 21 46 O 0.88862020075287 0.39969551998668 0.39969551998668 15.999 > 22 47 O 0.88862020075287 0.60030448001332 0.60030448001332 15.999 > 23 48 O 0.60030448001332 0.39969551998668 0.11137979924713 15.999 > 24 *49 Sb 0.24468967063321 0.24468967063321 0.24468967063321 121.760 > 25 50 Sb 0.24468967063321 0.75531032936679 0.75531032936679 121.760 > 26 51 Sb 0.75531032936679 0.24468967063321 0.75531032936679 121.760 > 27 52 Sb 0.25531032936679 0.25531032936679 0.74468967063321 121.760 > 28 *53 Sb 0.00000000000000 0.27730155565247 0.00000000000000 121.760 > 29 54 Sb 0.00000000000000 0.72269844434753 0.00000000000000 121.760 > 30 55 Sb 0.72269844434753 0.00000000000000 0.00000000000000 121.760 > 31 56 Sb 0.27730155565247 0.00000000000000 0.00000000000000 121.760 > 32 57 Sb 0.00000000000000 0.00000000000000 0.72269844434753 121.760 > 33 58 Sb 0.00000000000000 0.00000000000000 0.27730155565247 121.760 > 34 59 Sb 0.74468967063321 0.74468967063321 0.74468967063321 121.760 > 25 60 Sb 0.74468967063321 0.25531032936679 0.25531032936679 121.760 > 26 61 Sb 0.25531032936679 0.74468967063321 0.25531032936679 121.760 > 27 62 Sb 0.75531032936679 0.75531032936679 0.24468967063321 121.760 > 28 63 Sb 0.50000000000000 0.77730155565247 0.50000000000000 121.760 > 29 64 Sb 0.50000000000000 0.22269844434753 0.50000000000000 121.760 > 30 65 Sb 0.22269844434753 0.50000000000000 0.50000000000000 121.760 > 31 66 Sb 0.77730155565247 0.50000000000000 0.50000000000000 121.760 > 32 67 Sb 0.50000000000000 0.50000000000000 0.22269844434753 121.760 > 33 68 Sb 0.50000000000000 0.50000000000000 0.77730155565247 121.760 > 34 *69 Nd 0.25000000000000 0.50000000000000 0.00000000000000 144.242 > 35 70 Nd 0.00000000000000 0.50000000000000 0.75000000000000 144.242 > 36 71 Nd 0.50000000000000 0.00000000000000 0.75000000000000 144.242 > 37 72 Nd 0.00000000000000 0.25000000000000 0.50000000000000 144.242 > 38 73 Nd 0.50000000000000 0.25000000000000 0.00000000000000 144.242 > 39 74 Nd 0.25000000000000 0.00000000000000 0.50000000000000 144.242 > 40 75 Nd 0.75000000000000 0.00000000000000 0.50000000000000 144.242 > 35 76 Nd 0.50000000000000 0.00000000000000 0.25000000000000 144.242 > 36 77 Nd 0.00000000000000 0.50000000000000 0.25000000000000 144.242 > 37 78 Nd 0.50000000000000 0.75000000000000 0.00000000000000 144.242 > 38 79 Nd 0.00000000000000 0.75000000000000 0.50000000000000 144.242 > 39 80 Nd 0.75000000000000 0.50000000000000 0.00000000000000 144.242 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0861895 0.0000000 0.0000000 0.0000000 5.0861895 0.0000000 0.0000000 0.0000000 5.0861895 -------------------------- Born effective charges -------------------------- 1 O -1.8588904 -0.5720704 0.5720704 0.0756589 -2.8142670 1.1999339 -0.0756589 1.1999339 -2.8142670 2 O -2.8142670 -1.1999339 0.0756589 -1.1999339 -2.8142670 0.0756589 -0.5720704 -0.5720704 -1.8588904 3 O -2.8142670 -0.0756589 1.1999339 0.5720704 -1.8588904 -0.5720704 1.1999339 0.0756589 -2.8142670 4 O -2.8142670 -0.0756589 -1.1999339 0.5720704 -1.8588904 0.5720704 -1.1999339 -0.0756589 -2.8142670 5 O -2.8142670 1.1999339 0.0756589 1.1999339 -2.8142670 -0.0756589 -0.5720704 0.5720704 -1.8588904 6 O -1.8588904 0.5720704 0.5720704 -0.0756589 -2.8142670 -1.1999339 -0.0756589 -1.1999339 -2.8142670 7 O -1.8588904 -0.5720704 -0.5720704 0.0756589 -2.8142670 -1.1999339 0.0756589 -1.1999339 -2.8142670 8 O -2.8142670 1.1999339 -0.0756589 1.1999339 -2.8142670 0.0756589 0.5720704 -0.5720704 -1.8588904 9 O -2.8142670 -1.1999339 -0.0756589 -1.1999339 -2.8142670 -0.0756589 0.5720704 0.5720704 -1.8588904 10 O -2.8142670 0.0756589 1.1999339 -0.5720704 -1.8588904 0.5720704 1.1999339 -0.0756589 -2.8142670 11 O -2.8142670 0.0756589 -1.1999339 -0.5720704 -1.8588904 -0.5720704 -1.1999339 0.0756589 -2.8142670 12 O -1.8588904 0.5720704 -0.5720704 -0.0756589 -2.8142670 1.1999339 0.0756589 1.1999339 -2.8142670 13 O -2.3680227 0.3962635 -0.3962635 0.4899170 -2.6574735 0.0882901 -0.4899170 0.0882901 -2.6574735 14 O -2.6574735 -0.0882901 0.4899170 -0.0882901 -2.6574735 0.4899170 0.3962635 0.3962635 -2.3680227 15 O -2.6574735 -0.4899170 0.0882901 -0.3962635 -2.3680227 0.3962635 0.0882901 0.4899170 -2.6574735 16 O -2.6574735 -0.4899170 -0.0882901 -0.3962635 -2.3680227 -0.3962635 -0.0882901 -0.4899170 -2.6574735 17 O -2.3680227 -0.3962635 0.3962635 -0.4899170 -2.6574735 0.0882901 0.4899170 0.0882901 -2.6574735 18 O -2.6574735 0.4899170 -0.0882901 0.3962635 -2.3680227 0.3962635 -0.0882901 0.4899170 -2.6574735 19 O -2.6574735 0.4899170 0.0882901 0.3962635 -2.3680227 -0.3962635 0.0882901 -0.4899170 -2.6574735 20 O -2.6574735 -0.0882901 -0.4899170 -0.0882901 -2.6574735 -0.4899170 -0.3962635 -0.3962635 -2.3680227 21 O -2.6574735 0.0882901 -0.4899170 0.0882901 -2.6574735 0.4899170 -0.3962635 0.3962635 -2.3680227 22 O -2.3680227 0.3962635 0.3962635 0.4899170 -2.6574735 -0.0882901 0.4899170 -0.0882901 -2.6574735 23 O -2.3680227 -0.3962635 -0.3962635 -0.4899170 -2.6574735 -0.0882901 -0.4899170 -0.0882901 -2.6574735 24 O -2.6574735 0.0882901 0.4899170 0.0882901 -2.6574735 -0.4899170 0.3962635 -0.3962635 -2.3680227 25 Sb 3.7973991 -0.7026247 -0.7026247 -0.7026247 3.7973991 -0.7026247 -0.7026247 -0.7026247 3.7973991 26 Sb 3.7973991 0.7026247 0.7026247 0.7026247 3.7973991 -0.7026247 0.7026247 -0.7026247 3.7973991 27 Sb 3.7973991 0.7026247 -0.7026247 0.7026247 3.7973991 0.7026247 -0.7026247 0.7026247 3.7973991 28 Sb 3.7973991 -0.7026247 0.7026247 -0.7026247 3.7973991 0.7026247 0.7026247 0.7026247 3.7973991 29 Sb 4.1117254 0.0000000 -0.5923994 -0.0000000 2.2830007 0.0000000 -0.5923994 -0.0000000 4.1117254 30 Sb 4.1117254 0.0000000 0.5923994 -0.0000000 2.2830007 0.0000000 0.5923994 -0.0000000 4.1117254 31 Sb 2.2830007 0.0000000 -0.0000000 -0.0000000 4.1117254 0.5923994 0.0000000 0.5923994 4.1117254 32 Sb 2.2830007 0.0000000 -0.0000000 -0.0000000 4.1117254 -0.5923994 0.0000000 -0.5923994 4.1117254 33 Sb 4.1117254 0.5923994 -0.0000000 0.5923994 4.1117254 0.0000000 0.0000000 -0.0000000 2.2830007 34 Sb 4.1117254 -0.5923994 -0.0000000 -0.5923994 4.1117254 0.0000000 0.0000000 -0.0000000 2.2830007 35 Nd 4.7475995 0.0000000 -0.0000000 -0.0000000 3.7459695 -0.0111326 0.0000000 0.0111326 3.7459695 36 Nd 3.7459695 -0.0111326 -0.0000000 0.0111326 3.7459695 0.0000000 0.0000000 -0.0000000 4.7475995 37 Nd 3.7459695 0.0111326 -0.0000000 -0.0111326 3.7459695 0.0000000 0.0000000 -0.0000000 4.7475995 38 Nd 3.7459695 0.0000000 0.0111326 -0.0000000 4.7475995 0.0000000 -0.0111326 -0.0000000 3.7459695 39 Nd 3.7459695 0.0000000 -0.0111326 -0.0000000 4.7475995 0.0000000 0.0111326 -0.0000000 3.7459695 40 Nd 4.7475995 0.0000000 -0.0000000 -0.0000000 3.7459695 0.0111326 0.0000000 -0.0111326 3.7459695 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 17544/17544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 668 Number of blocks in projector: 668 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: 414 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 254 Use standard eigh solver. Tree of FC basis block matrices: - (668, 650), data: False |-- (254, 245), data: True |-- (414, 405), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 240 - Time: 0.308 Solver_block: 200 / 240 - Time: 0.316 Solver_block: 240 / 240 - Time: 0.144 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.776 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 240/240 Permutation basis: 17544/17544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 668 Number of blocks in projector: 668 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: 414 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 254 Use standard eigh solver. Tree of FC basis block matrices: - (668, 650), data: False |-- (254, 245), data: True |-- (414, 405), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:46:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:46:26]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.476677150000000 5.476677150000000 5.476677150000000 b 5.476677150000000 -5.476677150000000 5.476677150000000 c 5.476677150000000 5.476677150000000 -5.476677150000000 Atomic positions (fractional): 1 O 0.00000000000000 0.47274576431290 0.19824918090936 15.999 2 O 0.80175081909064 0.80175081909064 0.27449658340354 15.999 3 O 0.19824918090936 0.00000000000000 0.47274576431290 15.999 4 O 0.52725423568710 0.72550341659646 0.52725423568710 15.999 5 O 0.47274576431290 0.19824918090936 0.00000000000000 15.999 6 O 0.72550341659646 0.52725423568710 0.52725423568710 15.999 7 O 0.27449658340354 0.80175081909064 0.80175081909064 15.999 8 O 0.19824918090936 0.47274576431290 0.00000000000000 15.999 9 O 0.52725423568710 0.52725423568710 0.72550341659646 15.999 10 O 0.47274576431290 0.00000000000000 0.19824918090936 15.999 11 O 0.80175081909064 0.27449658340354 0.80175081909064 15.999 12 O 0.00000000000000 0.19824918090936 0.47274576431290 15.999 13 O 0.00000000000000 0.51107531923381 0.71168427926045 15.999 14 O 0.28831572073955 0.28831572073955 0.79939103997336 15.999 15 O 0.71168427926045 0.00000000000000 0.51107531923381 15.999 16 O 0.48892468076619 0.20060896002664 0.48892468076619 15.999 17 O 0.00000000000000 0.71168427926045 0.51107531923381 15.999 18 O 0.28831572073955 0.79939103997336 0.28831572073955 15.999 19 O 0.51107531923381 0.00000000000000 0.71168427926045 15.999 20 O 0.48892468076619 0.48892468076619 0.20060896002664 15.999 21 O 0.71168427926045 0.51107531923381 0.00000000000000 15.999 22 O 0.79939103997336 0.28831572073955 0.28831572073955 15.999 23 O 0.20060896002664 0.48892468076619 0.48892468076619 15.999 24 O 0.51107531923381 0.71168427926045 0.00000000000000 15.999 25 Sb 0.48937934126642 0.48937934126642 0.48937934126642 121.760 26 Sb 0.51062065873358 0.00000000000000 0.00000000000000 121.760 27 Sb 0.00000000000000 0.51062065873358 0.00000000000000 121.760 28 Sb 0.00000000000000 0.00000000000000 0.51062065873358 121.760 29 Sb 0.27730155565247 0.00000000000000 0.27730155565247 121.760 30 Sb 0.72269844434753 0.00000000000000 0.72269844434753 121.760 31 Sb 0.00000000000000 0.72269844434753 0.72269844434753 121.760 32 Sb 0.00000000000000 0.27730155565247 0.27730155565247 121.760 33 Sb 0.72269844434753 0.72269844434753 0.00000000000000 121.760 34 Sb 0.27730155565247 0.27730155565247 0.00000000000000 121.760 35 Nd 0.50000000000000 0.25000000000000 0.75000000000000 144.242 36 Nd 0.25000000000000 0.75000000000000 0.50000000000000 144.242 37 Nd 0.75000000000000 0.25000000000000 0.50000000000000 144.242 38 Nd 0.75000000000000 0.50000000000000 0.25000000000000 144.242 39 Nd 0.25000000000000 0.50000000000000 0.75000000000000 144.242 40 Nd 0.50000000000000 0.75000000000000 0.25000000000000 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.953354299999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.953354299999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.953354299999999 Atomic positions (fractional): 1 O 0.83549747261113 0.36275170829823 0.63724829170177 15.999 > 1 2 O 0.13724829170177 0.13724829170177 0.66450252738887 15.999 > 2 3 O 0.13724829170177 0.33549747261113 0.86275170829823 15.999 > 3 4 O 0.86275170829823 0.66450252738887 0.86275170829823 15.999 > 4 5 O 0.86275170829823 0.13724829170177 0.33549747261113 15.999 > 5 6 O 0.66450252738887 0.86275170829823 0.86275170829823 15.999 > 6 7 O 0.66450252738887 0.13724829170177 0.13724829170177 15.999 > 7 8 O 0.13724829170177 0.86275170829823 0.33549747261113 15.999 > 8 9 O 0.36275170829823 0.36275170829823 0.16450252738887 15.999 > 9 10 O 0.36275170829823 0.83549747261113 0.63724829170177 15.999 > 10 11 O 0.13724829170177 0.66450252738887 0.13724829170177 15.999 > 11 12 O 0.33549747261113 0.13724829170177 0.86275170829823 15.999 > 12 13 O 0.61137979924713 0.10030448001332 0.89969551998668 15.999 > 13 14 O 0.39969551998668 0.39969551998668 0.88862020075287 15.999 > 14 15 O 0.39969551998668 0.11137979924713 0.60030448001332 15.999 > 15 16 O 0.10030448001332 0.38862020075287 0.10030448001332 15.999 > 16 17 O 0.11137979924713 0.39969551998668 0.60030448001332 15.999 > 17 18 O 0.89969551998668 0.38862020075287 0.89969551998668 15.999 > 18 19 O 0.10030448001332 0.61137979924713 0.89969551998668 15.999 > 19 20 O 0.10030448001332 0.10030448001332 0.38862020075287 15.999 > 20 21 O 0.89969551998668 0.10030448001332 0.61137979924713 15.999 > 21 22 O 0.38862020075287 0.89969551998668 0.89969551998668 15.999 > 22 23 O 0.38862020075287 0.10030448001332 0.10030448001332 15.999 > 23 24 O 0.10030448001332 0.89969551998668 0.61137979924713 15.999 > 24 25 O 0.33549747261113 0.86275170829823 0.13724829170177 15.999 > 1 26 O 0.63724829170177 0.63724829170177 0.16450252738887 15.999 > 2 27 O 0.63724829170177 0.83549747261113 0.36275170829823 15.999 > 3 28 O 0.36275170829823 0.16450252738887 0.36275170829823 15.999 > 4 29 O 0.36275170829823 0.63724829170177 0.83549747261113 15.999 > 5 30 O 0.16450252738887 0.36275170829823 0.36275170829823 15.999 > 6 31 O 0.16450252738887 0.63724829170177 0.63724829170177 15.999 > 7 32 O 0.63724829170177 0.36275170829823 0.83549747261113 15.999 > 8 33 O 0.86275170829823 0.86275170829823 0.66450252738887 15.999 > 9 34 O 0.86275170829823 0.33549747261113 0.13724829170177 15.999 > 10 35 O 0.63724829170177 0.16450252738887 0.63724829170177 15.999 > 11 36 O 0.83549747261113 0.63724829170177 0.36275170829823 15.999 > 12 37 O 0.11137979924713 0.60030448001332 0.39969551998668 15.999 > 13 38 O 0.89969551998668 0.89969551998668 0.38862020075287 15.999 > 14 39 O 0.89969551998668 0.61137979924713 0.10030448001332 15.999 > 15 40 O 0.60030448001332 0.88862020075287 0.60030448001332 15.999 > 16 41 O 0.61137979924713 0.89969551998668 0.10030448001332 15.999 > 17 42 O 0.39969551998668 0.88862020075287 0.39969551998668 15.999 > 18 43 O 0.60030448001332 0.11137979924713 0.39969551998668 15.999 > 19 44 O 0.60030448001332 0.60030448001332 0.88862020075287 15.999 > 20 45 O 0.39969551998668 0.60030448001332 0.11137979924713 15.999 > 21 46 O 0.88862020075287 0.39969551998668 0.39969551998668 15.999 > 22 47 O 0.88862020075287 0.60030448001332 0.60030448001332 15.999 > 23 48 O 0.60030448001332 0.39969551998668 0.11137979924713 15.999 > 24 49 Sb 0.24468967063321 0.24468967063321 0.24468967063321 121.760 > 49 50 Sb 0.24468967063321 0.75531032936679 0.75531032936679 121.760 > 50 51 Sb 0.75531032936679 0.24468967063321 0.75531032936679 121.760 > 51 52 Sb 0.25531032936679 0.25531032936679 0.74468967063321 121.760 > 52 53 Sb 0.00000000000000 0.27730155565247 0.00000000000000 121.760 > 53 54 Sb 0.00000000000000 0.72269844434753 0.00000000000000 121.760 > 54 55 Sb 0.72269844434753 0.00000000000000 0.00000000000000 121.760 > 55 56 Sb 0.27730155565247 0.00000000000000 0.00000000000000 121.760 > 56 57 Sb 0.00000000000000 0.00000000000000 0.72269844434753 121.760 > 57 58 Sb 0.00000000000000 0.00000000000000 0.27730155565247 121.760 > 58 59 Sb 0.74468967063321 0.74468967063321 0.74468967063321 121.760 > 49 60 Sb 0.74468967063321 0.25531032936679 0.25531032936679 121.760 > 50 61 Sb 0.25531032936679 0.74468967063321 0.25531032936679 121.760 > 51 62 Sb 0.75531032936679 0.75531032936679 0.24468967063321 121.760 > 52 63 Sb 0.50000000000000 0.77730155565247 0.50000000000000 121.760 > 53 64 Sb 0.50000000000000 0.22269844434753 0.50000000000000 121.760 > 54 65 Sb 0.22269844434753 0.50000000000000 0.50000000000000 121.760 > 55 66 Sb 0.77730155565247 0.50000000000000 0.50000000000000 121.760 > 56 67 Sb 0.50000000000000 0.50000000000000 0.22269844434753 121.760 > 57 68 Sb 0.50000000000000 0.50000000000000 0.77730155565247 121.760 > 58 69 Nd 0.25000000000000 0.50000000000000 0.00000000000000 144.242 > 69 70 Nd 0.00000000000000 0.50000000000000 0.75000000000000 144.242 > 70 71 Nd 0.50000000000000 0.00000000000000 0.75000000000000 144.242 > 71 72 Nd 0.00000000000000 0.25000000000000 0.50000000000000 144.242 > 72 73 Nd 0.50000000000000 0.25000000000000 0.00000000000000 144.242 > 73 74 Nd 0.25000000000000 0.00000000000000 0.50000000000000 144.242 > 74 75 Nd 0.75000000000000 0.00000000000000 0.50000000000000 144.242 > 69 76 Nd 0.50000000000000 0.00000000000000 0.25000000000000 144.242 > 70 77 Nd 0.00000000000000 0.50000000000000 0.25000000000000 144.242 > 71 78 Nd 0.50000000000000 0.75000000000000 0.00000000000000 144.242 > 72 79 Nd 0.00000000000000 0.75000000000000 0.50000000000000 144.242 > 73 80 Nd 0.75000000000000 0.50000000000000 0.00000000000000 144.242 > 74 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0861895 0.0000000 0.0000000 0.0000000 5.0861895 0.0000000 0.0000000 0.0000000 5.0861895 -------------------------- Born effective charges -------------------------- 1 O -1.8588904 -0.5720704 0.5720704 0.0756589 -2.8142670 1.1999339 -0.0756589 1.1999339 -2.8142670 2 O -2.8142670 -1.1999339 0.0756589 -1.1999339 -2.8142670 0.0756589 -0.5720704 -0.5720704 -1.8588904 3 O -2.8142670 -0.0756589 1.1999339 0.5720704 -1.8588904 -0.5720704 1.1999339 0.0756589 -2.8142670 4 O -2.8142670 -0.0756589 -1.1999339 0.5720704 -1.8588904 0.5720704 -1.1999339 -0.0756589 -2.8142670 5 O -2.8142670 1.1999339 0.0756589 1.1999339 -2.8142670 -0.0756589 -0.5720704 0.5720704 -1.8588904 6 O -1.8588904 0.5720704 0.5720704 -0.0756589 -2.8142670 -1.1999339 -0.0756589 -1.1999339 -2.8142670 7 O -1.8588904 -0.5720704 -0.5720704 0.0756589 -2.8142670 -1.1999339 0.0756589 -1.1999339 -2.8142670 8 O -2.8142670 1.1999339 -0.0756589 1.1999339 -2.8142670 0.0756589 0.5720704 -0.5720704 -1.8588904 9 O -2.8142670 -1.1999339 -0.0756589 -1.1999339 -2.8142670 -0.0756589 0.5720704 0.5720704 -1.8588904 10 O -2.8142670 0.0756589 1.1999339 -0.5720704 -1.8588904 0.5720704 1.1999339 -0.0756589 -2.8142670 11 O -2.8142670 0.0756589 -1.1999339 -0.5720704 -1.8588904 -0.5720704 -1.1999339 0.0756589 -2.8142670 12 O -1.8588904 0.5720704 -0.5720704 -0.0756589 -2.8142670 1.1999339 0.0756589 1.1999339 -2.8142670 13 O -2.3680227 0.3962635 -0.3962635 0.4899170 -2.6574735 0.0882901 -0.4899170 0.0882901 -2.6574735 14 O -2.6574735 -0.0882901 0.4899170 -0.0882901 -2.6574735 0.4899170 0.3962635 0.3962635 -2.3680227 15 O -2.6574735 -0.4899170 0.0882901 -0.3962635 -2.3680227 0.3962635 0.0882901 0.4899170 -2.6574735 16 O -2.6574735 -0.4899170 -0.0882901 -0.3962635 -2.3680227 -0.3962635 -0.0882901 -0.4899170 -2.6574735 17 O -2.3680227 -0.3962635 0.3962635 -0.4899170 -2.6574735 0.0882901 0.4899170 0.0882901 -2.6574735 18 O -2.6574735 0.4899170 -0.0882901 0.3962635 -2.3680227 0.3962635 -0.0882901 0.4899170 -2.6574735 19 O -2.6574735 0.4899170 0.0882901 0.3962635 -2.3680227 -0.3962635 0.0882901 -0.4899170 -2.6574735 20 O -2.6574735 -0.0882901 -0.4899170 -0.0882901 -2.6574735 -0.4899170 -0.3962635 -0.3962635 -2.3680227 21 O -2.6574735 0.0882901 -0.4899170 0.0882901 -2.6574735 0.4899170 -0.3962635 0.3962635 -2.3680227 22 O -2.3680227 0.3962635 0.3962635 0.4899170 -2.6574735 -0.0882901 0.4899170 -0.0882901 -2.6574735 23 O -2.3680227 -0.3962635 -0.3962635 -0.4899170 -2.6574735 -0.0882901 -0.4899170 -0.0882901 -2.6574735 24 O -2.6574735 0.0882901 0.4899170 0.0882901 -2.6574735 -0.4899170 0.3962635 -0.3962635 -2.3680227 25 Sb 3.7973991 -0.7026247 -0.7026247 -0.7026247 3.7973991 -0.7026247 -0.7026247 -0.7026247 3.7973991 26 Sb 3.7973991 0.7026247 0.7026247 0.7026247 3.7973991 -0.7026247 0.7026247 -0.7026247 3.7973991 27 Sb 3.7973991 0.7026247 -0.7026247 0.7026247 3.7973991 0.7026247 -0.7026247 0.7026247 3.7973991 28 Sb 3.7973991 -0.7026247 0.7026247 -0.7026247 3.7973991 0.7026247 0.7026247 0.7026247 3.7973991 29 Sb 4.1117254 0.0000000 -0.5923994 -0.0000000 2.2830007 0.0000000 -0.5923994 -0.0000000 4.1117254 30 Sb 4.1117254 0.0000000 0.5923994 -0.0000000 2.2830007 0.0000000 0.5923994 -0.0000000 4.1117254 31 Sb 2.2830007 0.0000000 -0.0000000 -0.0000000 4.1117254 0.5923994 0.0000000 0.5923994 4.1117254 32 Sb 2.2830007 0.0000000 -0.0000000 -0.0000000 4.1117254 -0.5923994 0.0000000 -0.5923994 4.1117254 33 Sb 4.1117254 0.5923994 -0.0000000 0.5923994 4.1117254 0.0000000 0.0000000 -0.0000000 2.2830007 34 Sb 4.1117254 -0.5923994 -0.0000000 -0.5923994 4.1117254 0.0000000 0.0000000 -0.0000000 2.2830007 35 Nd 4.7475995 0.0000000 -0.0000000 -0.0000000 3.7459695 -0.0111326 0.0000000 0.0111326 3.7459695 36 Nd 3.7459695 -0.0111326 -0.0000000 0.0111326 3.7459695 0.0000000 0.0000000 -0.0000000 4.7475995 37 Nd 3.7459695 0.0111326 -0.0000000 -0.0111326 3.7459695 0.0000000 0.0000000 -0.0000000 4.7475995 38 Nd 3.7459695 0.0000000 0.0111326 -0.0000000 4.7475995 0.0000000 -0.0111326 -0.0000000 3.7459695 39 Nd 3.7459695 0.0000000 -0.0111326 -0.0000000 4.7475995 0.0000000 0.0111326 -0.0000000 3.7459695 40 Nd 4.7475995 0.0000000 -0.0000000 -0.0000000 3.7459695 0.0111326 0.0000000 -0.0111326 3.7459695 ---------------------------------------------------------------------------- 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): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 53, 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] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 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: -0.00000001 (xzy) -0.00000001 (xzy) -0.00000001 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:46:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:46:35]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.476677150000000 5.476677150000000 5.476677150000000 b 5.476677150000000 -5.476677150000000 5.476677150000000 c 5.476677150000000 5.476677150000000 -5.476677150000000 Atomic positions (fractional): 1 O 0.00000000000000 0.47274576431290 0.19824918090936 15.999 2 O 0.80175081909064 0.80175081909064 0.27449658340354 15.999 3 O 0.19824918090936 0.00000000000000 0.47274576431290 15.999 4 O 0.52725423568710 0.72550341659646 0.52725423568710 15.999 5 O 0.47274576431290 0.19824918090936 0.00000000000000 15.999 6 O 0.72550341659646 0.52725423568710 0.52725423568710 15.999 7 O 0.27449658340354 0.80175081909064 0.80175081909064 15.999 8 O 0.19824918090936 0.47274576431290 0.00000000000000 15.999 9 O 0.52725423568710 0.52725423568710 0.72550341659646 15.999 10 O 0.47274576431290 0.00000000000000 0.19824918090936 15.999 11 O 0.80175081909064 0.27449658340354 0.80175081909064 15.999 12 O 0.00000000000000 0.19824918090936 0.47274576431290 15.999 13 O 0.00000000000000 0.51107531923381 0.71168427926045 15.999 14 O 0.28831572073955 0.28831572073955 0.79939103997336 15.999 15 O 0.71168427926045 0.00000000000000 0.51107531923381 15.999 16 O 0.48892468076619 0.20060896002664 0.48892468076619 15.999 17 O 0.00000000000000 0.71168427926045 0.51107531923381 15.999 18 O 0.28831572073955 0.79939103997336 0.28831572073955 15.999 19 O 0.51107531923381 0.00000000000000 0.71168427926045 15.999 20 O 0.48892468076619 0.48892468076619 0.20060896002664 15.999 21 O 0.71168427926045 0.51107531923381 0.00000000000000 15.999 22 O 0.79939103997336 0.28831572073955 0.28831572073955 15.999 23 O 0.20060896002664 0.48892468076619 0.48892468076619 15.999 24 O 0.51107531923381 0.71168427926045 0.00000000000000 15.999 25 Sb 0.48937934126642 0.48937934126642 0.48937934126642 121.760 26 Sb 0.51062065873358 0.00000000000000 0.00000000000000 121.760 27 Sb 0.00000000000000 0.51062065873358 0.00000000000000 121.760 28 Sb 0.00000000000000 0.00000000000000 0.51062065873358 121.760 29 Sb 0.27730155565247 0.00000000000000 0.27730155565247 121.760 30 Sb 0.72269844434753 0.00000000000000 0.72269844434753 121.760 31 Sb 0.00000000000000 0.72269844434753 0.72269844434753 121.760 32 Sb 0.00000000000000 0.27730155565247 0.27730155565247 121.760 33 Sb 0.72269844434753 0.72269844434753 0.00000000000000 121.760 34 Sb 0.27730155565247 0.27730155565247 0.00000000000000 121.760 35 Nd 0.50000000000000 0.25000000000000 0.75000000000000 144.242 36 Nd 0.25000000000000 0.75000000000000 0.50000000000000 144.242 37 Nd 0.75000000000000 0.25000000000000 0.50000000000000 144.242 38 Nd 0.75000000000000 0.50000000000000 0.25000000000000 144.242 39 Nd 0.25000000000000 0.50000000000000 0.75000000000000 144.242 40 Nd 0.50000000000000 0.75000000000000 0.25000000000000 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.953354299999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.953354299999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.953354299999999 Atomic positions (fractional): 1 O 0.83549747261113 0.36275170829823 0.63724829170177 15.999 > 1 2 O 0.13724829170177 0.13724829170177 0.66450252738887 15.999 > 2 3 O 0.13724829170177 0.33549747261113 0.86275170829823 15.999 > 3 4 O 0.86275170829823 0.66450252738887 0.86275170829823 15.999 > 4 5 O 0.86275170829823 0.13724829170177 0.33549747261113 15.999 > 5 6 O 0.66450252738887 0.86275170829823 0.86275170829823 15.999 > 6 7 O 0.66450252738887 0.13724829170177 0.13724829170177 15.999 > 7 8 O 0.13724829170177 0.86275170829823 0.33549747261113 15.999 > 8 9 O 0.36275170829823 0.36275170829823 0.16450252738887 15.999 > 9 10 O 0.36275170829823 0.83549747261113 0.63724829170177 15.999 > 10 11 O 0.13724829170177 0.66450252738887 0.13724829170177 15.999 > 11 12 O 0.33549747261113 0.13724829170177 0.86275170829823 15.999 > 12 13 O 0.61137979924713 0.10030448001332 0.89969551998668 15.999 > 13 14 O 0.39969551998668 0.39969551998668 0.88862020075287 15.999 > 14 15 O 0.39969551998668 0.11137979924713 0.60030448001332 15.999 > 15 16 O 0.10030448001332 0.38862020075287 0.10030448001332 15.999 > 16 17 O 0.11137979924713 0.39969551998668 0.60030448001332 15.999 > 17 18 O 0.89969551998668 0.38862020075287 0.89969551998668 15.999 > 18 19 O 0.10030448001332 0.61137979924713 0.89969551998668 15.999 > 19 20 O 0.10030448001332 0.10030448001332 0.38862020075287 15.999 > 20 21 O 0.89969551998668 0.10030448001332 0.61137979924713 15.999 > 21 22 O 0.38862020075287 0.89969551998668 0.89969551998668 15.999 > 22 23 O 0.38862020075287 0.10030448001332 0.10030448001332 15.999 > 23 24 O 0.10030448001332 0.89969551998668 0.61137979924713 15.999 > 24 25 O 0.33549747261113 0.86275170829823 0.13724829170177 15.999 > 1 26 O 0.63724829170177 0.63724829170177 0.16450252738887 15.999 > 2 27 O 0.63724829170177 0.83549747261113 0.36275170829823 15.999 > 3 28 O 0.36275170829823 0.16450252738887 0.36275170829823 15.999 > 4 29 O 0.36275170829823 0.63724829170177 0.83549747261113 15.999 > 5 30 O 0.16450252738887 0.36275170829823 0.36275170829823 15.999 > 6 31 O 0.16450252738887 0.63724829170177 0.63724829170177 15.999 > 7 32 O 0.63724829170177 0.36275170829823 0.83549747261113 15.999 > 8 33 O 0.86275170829823 0.86275170829823 0.66450252738887 15.999 > 9 34 O 0.86275170829823 0.33549747261113 0.13724829170177 15.999 > 10 35 O 0.63724829170177 0.16450252738887 0.63724829170177 15.999 > 11 36 O 0.83549747261113 0.63724829170177 0.36275170829823 15.999 > 12 37 O 0.11137979924713 0.60030448001332 0.39969551998668 15.999 > 13 38 O 0.89969551998668 0.89969551998668 0.38862020075287 15.999 > 14 39 O 0.89969551998668 0.61137979924713 0.10030448001332 15.999 > 15 40 O 0.60030448001332 0.88862020075287 0.60030448001332 15.999 > 16 41 O 0.61137979924713 0.89969551998668 0.10030448001332 15.999 > 17 42 O 0.39969551998668 0.88862020075287 0.39969551998668 15.999 > 18 43 O 0.60030448001332 0.11137979924713 0.39969551998668 15.999 > 19 44 O 0.60030448001332 0.60030448001332 0.88862020075287 15.999 > 20 45 O 0.39969551998668 0.60030448001332 0.11137979924713 15.999 > 21 46 O 0.88862020075287 0.39969551998668 0.39969551998668 15.999 > 22 47 O 0.88862020075287 0.60030448001332 0.60030448001332 15.999 > 23 48 O 0.60030448001332 0.39969551998668 0.11137979924713 15.999 > 24 49 Sb 0.24468967063321 0.24468967063321 0.24468967063321 121.760 > 49 50 Sb 0.24468967063321 0.75531032936679 0.75531032936679 121.760 > 50 51 Sb 0.75531032936679 0.24468967063321 0.75531032936679 121.760 > 51 52 Sb 0.25531032936679 0.25531032936679 0.74468967063321 121.760 > 52 53 Sb 0.00000000000000 0.27730155565247 0.00000000000000 121.760 > 53 54 Sb 0.00000000000000 0.72269844434753 0.00000000000000 121.760 > 54 55 Sb 0.72269844434753 0.00000000000000 0.00000000000000 121.760 > 55 56 Sb 0.27730155565247 0.00000000000000 0.00000000000000 121.760 > 56 57 Sb 0.00000000000000 0.00000000000000 0.72269844434753 121.760 > 57 58 Sb 0.00000000000000 0.00000000000000 0.27730155565247 121.760 > 58 59 Sb 0.74468967063321 0.74468967063321 0.74468967063321 121.760 > 49 60 Sb 0.74468967063321 0.25531032936679 0.25531032936679 121.760 > 50 61 Sb 0.25531032936679 0.74468967063321 0.25531032936679 121.760 > 51 62 Sb 0.75531032936679 0.75531032936679 0.24468967063321 121.760 > 52 63 Sb 0.50000000000000 0.77730155565247 0.50000000000000 121.760 > 53 64 Sb 0.50000000000000 0.22269844434753 0.50000000000000 121.760 > 54 65 Sb 0.22269844434753 0.50000000000000 0.50000000000000 121.760 > 55 66 Sb 0.77730155565247 0.50000000000000 0.50000000000000 121.760 > 56 67 Sb 0.50000000000000 0.50000000000000 0.22269844434753 121.760 > 57 68 Sb 0.50000000000000 0.50000000000000 0.77730155565247 121.760 > 58 69 Nd 0.25000000000000 0.50000000000000 0.00000000000000 144.242 > 69 70 Nd 0.00000000000000 0.50000000000000 0.75000000000000 144.242 > 70 71 Nd 0.50000000000000 0.00000000000000 0.75000000000000 144.242 > 71 72 Nd 0.00000000000000 0.25000000000000 0.50000000000000 144.242 > 72 73 Nd 0.50000000000000 0.25000000000000 0.00000000000000 144.242 > 73 74 Nd 0.25000000000000 0.00000000000000 0.50000000000000 144.242 > 74 75 Nd 0.75000000000000 0.00000000000000 0.50000000000000 144.242 > 69 76 Nd 0.50000000000000 0.00000000000000 0.25000000000000 144.242 > 70 77 Nd 0.00000000000000 0.50000000000000 0.25000000000000 144.242 > 71 78 Nd 0.50000000000000 0.75000000000000 0.00000000000000 144.242 > 72 79 Nd 0.00000000000000 0.75000000000000 0.50000000000000 144.242 > 73 80 Nd 0.75000000000000 0.50000000000000 0.00000000000000 144.242 > 74 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.0861895 0.0000000 0.0000000 0.0000000 5.0861895 0.0000000 0.0000000 0.0000000 5.0861895 -------------------------- Born effective charges -------------------------- 1 O -1.8588904 -0.5720704 0.5720704 0.0756589 -2.8142670 1.1999339 -0.0756589 1.1999339 -2.8142670 2 O -2.8142670 -1.1999339 0.0756589 -1.1999339 -2.8142670 0.0756589 -0.5720704 -0.5720704 -1.8588904 3 O -2.8142670 -0.0756589 1.1999339 0.5720704 -1.8588904 -0.5720704 1.1999339 0.0756589 -2.8142670 4 O -2.8142670 -0.0756589 -1.1999339 0.5720704 -1.8588904 0.5720704 -1.1999339 -0.0756589 -2.8142670 5 O -2.8142670 1.1999339 0.0756589 1.1999339 -2.8142670 -0.0756589 -0.5720704 0.5720704 -1.8588904 6 O -1.8588904 0.5720704 0.5720704 -0.0756589 -2.8142670 -1.1999339 -0.0756589 -1.1999339 -2.8142670 7 O -1.8588904 -0.5720704 -0.5720704 0.0756589 -2.8142670 -1.1999339 0.0756589 -1.1999339 -2.8142670 8 O -2.8142670 1.1999339 -0.0756589 1.1999339 -2.8142670 0.0756589 0.5720704 -0.5720704 -1.8588904 9 O -2.8142670 -1.1999339 -0.0756589 -1.1999339 -2.8142670 -0.0756589 0.5720704 0.5720704 -1.8588904 10 O -2.8142670 0.0756589 1.1999339 -0.5720704 -1.8588904 0.5720704 1.1999339 -0.0756589 -2.8142670 11 O -2.8142670 0.0756589 -1.1999339 -0.5720704 -1.8588904 -0.5720704 -1.1999339 0.0756589 -2.8142670 12 O -1.8588904 0.5720704 -0.5720704 -0.0756589 -2.8142670 1.1999339 0.0756589 1.1999339 -2.8142670 13 O -2.3680227 0.3962635 -0.3962635 0.4899170 -2.6574735 0.0882901 -0.4899170 0.0882901 -2.6574735 14 O -2.6574735 -0.0882901 0.4899170 -0.0882901 -2.6574735 0.4899170 0.3962635 0.3962635 -2.3680227 15 O -2.6574735 -0.4899170 0.0882901 -0.3962635 -2.3680227 0.3962635 0.0882901 0.4899170 -2.6574735 16 O -2.6574735 -0.4899170 -0.0882901 -0.3962635 -2.3680227 -0.3962635 -0.0882901 -0.4899170 -2.6574735 17 O -2.3680227 -0.3962635 0.3962635 -0.4899170 -2.6574735 0.0882901 0.4899170 0.0882901 -2.6574735 18 O -2.6574735 0.4899170 -0.0882901 0.3962635 -2.3680227 0.3962635 -0.0882901 0.4899170 -2.6574735 19 O -2.6574735 0.4899170 0.0882901 0.3962635 -2.3680227 -0.3962635 0.0882901 -0.4899170 -2.6574735 20 O -2.6574735 -0.0882901 -0.4899170 -0.0882901 -2.6574735 -0.4899170 -0.3962635 -0.3962635 -2.3680227 21 O -2.6574735 0.0882901 -0.4899170 0.0882901 -2.6574735 0.4899170 -0.3962635 0.3962635 -2.3680227 22 O -2.3680227 0.3962635 0.3962635 0.4899170 -2.6574735 -0.0882901 0.4899170 -0.0882901 -2.6574735 23 O -2.3680227 -0.3962635 -0.3962635 -0.4899170 -2.6574735 -0.0882901 -0.4899170 -0.0882901 -2.6574735 24 O -2.6574735 0.0882901 0.4899170 0.0882901 -2.6574735 -0.4899170 0.3962635 -0.3962635 -2.3680227 25 Sb 3.7973991 -0.7026247 -0.7026247 -0.7026247 3.7973991 -0.7026247 -0.7026247 -0.7026247 3.7973991 26 Sb 3.7973991 0.7026247 0.7026247 0.7026247 3.7973991 -0.7026247 0.7026247 -0.7026247 3.7973991 27 Sb 3.7973991 0.7026247 -0.7026247 0.7026247 3.7973991 0.7026247 -0.7026247 0.7026247 3.7973991 28 Sb 3.7973991 -0.7026247 0.7026247 -0.7026247 3.7973991 0.7026247 0.7026247 0.7026247 3.7973991 29 Sb 4.1117254 0.0000000 -0.5923994 -0.0000000 2.2830007 0.0000000 -0.5923994 -0.0000000 4.1117254 30 Sb 4.1117254 0.0000000 0.5923994 -0.0000000 2.2830007 0.0000000 0.5923994 -0.0000000 4.1117254 31 Sb 2.2830007 0.0000000 -0.0000000 -0.0000000 4.1117254 0.5923994 0.0000000 0.5923994 4.1117254 32 Sb 2.2830007 0.0000000 -0.0000000 -0.0000000 4.1117254 -0.5923994 0.0000000 -0.5923994 4.1117254 33 Sb 4.1117254 0.5923994 -0.0000000 0.5923994 4.1117254 0.0000000 0.0000000 -0.0000000 2.2830007 34 Sb 4.1117254 -0.5923994 -0.0000000 -0.5923994 4.1117254 0.0000000 0.0000000 -0.0000000 2.2830007 35 Nd 4.7475995 0.0000000 -0.0000000 -0.0000000 3.7459695 -0.0111326 0.0000000 0.0111326 3.7459695 36 Nd 3.7459695 -0.0111326 -0.0000000 0.0111326 3.7459695 0.0000000 0.0000000 -0.0000000 4.7475995 37 Nd 3.7459695 0.0111326 -0.0000000 -0.0111326 3.7459695 0.0000000 0.0000000 -0.0000000 4.7475995 38 Nd 3.7459695 0.0000000 0.0111326 -0.0000000 4.7475995 0.0000000 -0.0111326 -0.0000000 3.7459695 39 Nd 3.7459695 0.0000000 -0.0111326 -0.0000000 4.7475995 0.0000000 0.0111326 -0.0000000 3.7459695 40 Nd 4.7475995 0.0000000 -0.0000000 -0.0000000 3.7459695 0.0111326 0.0000000 -0.0111326 3.7459695 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xzy) -0.00000001 (xzy) -0.00000001 (xyz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.48, Number of G-points: 321, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/16) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 16 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 1.885 ( 0.000 -0.000 0.000) 0.000 1.885 ( 0.000 0.000 0.000) 0.000 1.885 ( -0.000 0.000 0.000) 0.000 2.252 ( 0.000 -0.000 0.000) 0.000 2.252 ( 0.000 0.000 0.000) 0.000 2.252 ( 0.000 0.000 0.000) 0.000 2.643 ( -0.000 -0.000 0.000) 0.000 2.643 ( -0.000 -0.000 0.000) 0.000 2.643 ( -0.000 -0.000 0.000) 0.000 2.700 ( 0.000 -0.000 0.000) 0.000 2.700 ( 0.000 0.000 0.000) 0.000 2.700 ( -0.000 0.000 0.000) 0.000 2.945 ( -0.000 -0.000 0.000) 0.000 2.955 ( 0.000 -0.000 0.000) 0.000 2.955 ( 0.000 0.000 0.000) 0.000 2.955 ( -0.000 -0.000 0.000) 0.000 3.235 ( -0.000 0.000 0.000) 0.000 3.235 ( 0.000 0.000 0.000) 0.000 3.372 ( -0.000 -0.000 0.000) 0.000 3.372 ( 0.000 -0.000 0.000) 0.000 3.372 ( -0.000 -0.000 0.000) 0.000 3.620 ( 0.000 0.000 0.000) 0.000 3.620 ( 0.000 0.000 0.000) 0.000 4.058 ( 0.000 -0.000 0.000) 0.000 4.058 ( -0.000 0.000 0.000) 0.000 4.058 ( 0.000 0.000 0.000) 0.000 4.130 ( -0.000 0.000 0.000) 0.000 4.130 ( 0.000 0.000 0.000) 0.000 4.130 ( -0.000 0.000 0.000) 0.000 4.225 ( -0.000 -0.000 0.000) 0.000 4.225 ( 0.000 -0.000 0.000) 0.000 4.225 ( 0.000 0.000 0.000) 0.000 4.230 ( 0.000 0.000 0.000) 0.000 4.431 ( 0.000 0.000 0.000) 0.000 4.431 ( 0.000 0.000 0.000) 0.000 4.431 ( 0.000 0.000 0.000) 0.000 4.782 ( 0.000 0.000 0.000) 0.000 5.041 ( 0.000 0.000 0.000) 0.000 5.041 ( -0.000 0.000 0.000) 0.000 5.041 ( 0.000 -0.000 0.000) 0.000 5.837 ( -0.000 0.000 0.000) 0.000 5.837 ( 0.000 0.000 0.000) 0.000 5.837 ( 0.000 -0.000 0.000) 0.000 6.269 ( 0.000 -0.000 0.000) 0.000 6.269 ( -0.000 -0.000 0.000) 0.000 6.269 ( 0.000 -0.000 0.000) 0.000 6.300 ( 0.000 0.000 0.000) 0.000 6.300 ( 0.000 0.000 0.000) 0.000 7.019 ( 0.000 -0.000 0.000) 0.000 7.019 ( 0.000 -0.000 0.000) 0.000 7.019 ( -0.000 -0.000 0.000) 0.000 7.059 ( 0.000 -0.000 0.000) 0.000 7.059 ( 0.000 -0.000 0.000) 0.000 7.059 ( -0.000 -0.000 0.000) 0.000 7.110 ( -0.000 0.000 0.000) 0.000 7.374 ( 0.000 -0.000 0.000) 0.000 7.374 ( -0.000 0.000 0.000) 0.000 7.397 ( -0.000 -0.000 0.000) 0.000 7.397 ( 0.000 0.000 0.000) 0.000 7.397 ( 0.000 0.000 0.000) 0.000 7.533 ( 0.000 0.000 0.000) 0.000 7.533 ( 0.000 0.000 0.000) 0.000 7.533 ( 0.000 0.000 0.000) 0.000 8.211 ( -0.000 0.000 0.000) 0.000 8.211 ( 0.000 -0.000 0.000) 0.000 8.519 ( 0.000 -0.000 0.000) 0.000 8.519 ( -0.000 -0.000 0.000) 0.000 8.519 ( 0.000 -0.000 0.000) 0.000 8.809 ( 0.000 -0.000 0.000) 0.000 8.809 ( -0.000 -0.000 0.000) 0.000 8.809 ( 0.000 0.000 0.000) 0.000 8.959 ( 0.000 0.000 0.000) 0.000 9.036 ( 0.000 0.000 0.000) 0.000 9.036 ( 0.000 -0.000 0.000) 0.000 9.036 ( 0.000 0.000 0.000) 0.000 9.663 ( 0.000 0.000 0.000) 0.000 9.663 ( -0.000 -0.000 0.000) 0.000 10.818 ( 0.000 0.000 0.000) 0.000 10.818 ( 0.000 -0.000 0.000) 0.000 10.818 ( 0.000 -0.000 0.000) 0.000 10.903 ( -0.000 -0.000 0.000) 0.000 12.697 ( -0.000 0.000 0.000) 0.000 12.697 ( 0.000 -0.000 0.000) 0.000 12.697 ( 0.000 -0.000 0.000) 0.000 12.716 ( 0.000 0.000 0.000) 0.000 12.716 ( 0.000 0.000 0.000) 0.000 12.716 ( 0.000 0.000 0.000) 0.000 13.767 ( -0.000 0.000 0.000) 0.000 13.819 ( -0.000 -0.000 0.000) 0.000 13.819 ( 0.000 0.000 0.000) 0.000 13.819 ( -0.000 0.000 0.000) 0.000 15.067 ( -0.000 -0.000 0.000) 0.000 15.067 ( 0.000 0.000 0.000) 0.000 15.839 ( 0.000 0.000 0.000) 0.000 15.839 ( 0.000 0.000 0.000) 0.000 15.839 ( 0.000 0.000 0.000) 0.000 16.447 ( -0.000 0.000 0.000) 0.000 16.447 ( -0.000 -0.000 0.000) 0.000 16.447 ( 0.000 0.000 0.000) 0.000 16.608 ( -0.000 -0.000 0.000) 0.000 16.608 ( 0.000 0.000 0.000) 0.000 17.079 ( 0.000 -0.000 0.000) 0.000 17.079 ( -0.000 -0.000 0.000) 0.000 17.079 ( 0.000 0.000 0.000) 0.000 17.676 ( 0.000 0.000 0.000) 0.000 18.253 ( -0.000 0.000 0.000) 0.000 18.253 ( 0.000 0.000 0.000) 0.000 18.253 ( 0.000 0.000 0.000) 0.000 18.799 ( 0.000 0.000 0.000) 0.000 18.799 ( 0.000 0.000 0.000) 0.000 18.799 ( -0.000 -0.000 0.000) 0.000 19.428 ( 0.000 0.000 0.000) 0.000 19.428 ( -0.000 -0.000 0.000) 0.000 19.821 ( 0.000 0.000 0.000) 0.000 19.821 ( 0.000 0.000 0.000) 0.000 19.821 ( 0.000 0.000 0.000) 0.000 20.026 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/16) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 0.000 16.264 16.264) 23.001 0.650 ( 0.000 20.191 20.191) 28.554 0.870 ( 0.000 27.566 27.566) 38.985 1.873 ( -0.000 -1.278 -1.278) 1.807 1.877 ( -0.000 -0.780 -0.780) 1.103 1.905 ( 0.000 1.515 1.515) 2.142 2.231 ( -0.000 -1.240 -1.240) 1.753 2.231 ( -0.000 -0.984 -0.984) 1.392 2.345 ( -0.000 -0.961 -0.961) 1.359 2.537 ( -0.000 -7.345 -7.345) 10.387 2.615 ( -0.000 -2.699 -2.699) 3.817 2.625 ( -0.000 -1.028 -1.028) 1.453 2.652 ( -0.000 -3.899 -3.899) 5.513 2.689 ( 0.000 0.741 0.741) 1.048 2.748 ( 0.000 3.270 3.270) 4.625 2.838 ( -0.000 -5.457 -5.457) 7.717 2.933 ( -0.000 -1.724 -1.724) 2.438 2.945 ( -0.000 -0.879 -0.879) 1.243 3.012 ( 0.000 2.995 2.995) 4.235 3.250 ( 0.000 0.914 0.914) 1.292 3.306 ( 0.000 3.467 3.467) 4.902 3.335 ( -0.000 -1.739 -1.739) 2.460 3.368 ( 0.000 0.155 0.155) 0.219 3.393 ( -0.000 -0.454 -0.454) 0.642 3.607 ( 0.000 0.750 0.750) 1.060 3.649 ( 0.000 0.684 0.684) 0.967 4.005 ( -0.000 -6.706 -6.706) 9.484 4.042 ( -0.000 -1.055 -1.055) 1.492 4.059 ( -0.000 -1.490 -1.490) 2.106 4.090 ( 0.000 1.911 1.911) 2.702 4.165 ( 0.000 1.673 1.673) 2.366 4.208 ( -0.000 -5.032 -5.032) 7.117 4.256 ( 0.000 1.619 1.619) 2.289 4.276 ( 0.000 2.942 2.942) 4.161 4.286 ( 0.000 3.146 3.146) 4.450 4.314 ( 0.000 3.399 3.399) 4.807 4.404 ( -0.000 -2.933 -2.933) 4.147 4.405 ( -0.000 -0.574 -0.574) 0.812 4.767 ( -0.000 -0.677 -0.677) 0.958 4.905 ( 0.000 7.375 7.375) 10.430 5.093 ( 0.000 3.098 3.098) 4.381 5.127 ( 0.000 4.937 4.937) 6.982 5.396 ( 0.000 4.945 4.945) 6.993 5.620 ( -0.000 -11.533 -11.533) 16.310 5.730 ( -0.000 -6.996 -6.996) 9.894 5.774 ( -0.000 -3.123 -3.123) 4.417 6.113 ( -0.000 -3.280 -3.280) 4.638 6.194 ( -0.000 -1.729 -1.729) 2.446 6.288 ( 0.000 0.563 0.563) 0.797 6.456 ( 0.000 5.345 5.345) 7.559 6.500 ( 0.000 5.656 5.656) 7.998 6.795 ( -0.000 -9.717 -9.717) 13.742 6.800 ( -0.000 -8.668 -8.668) 12.259 6.830 ( -0.000 -7.085 -7.085) 10.019 7.082 ( -0.000 -7.397 -7.397) 10.460 7.098 ( -0.000 -2.835 -2.835) 4.010 7.156 ( 0.000 0.471 0.471) 0.666 7.174 ( 0.000 1.980 1.980) 2.800 7.241 ( -0.000 -1.754 -1.754) 2.481 7.370 ( 0.000 0.145 0.145) 0.205 7.437 ( -0.000 -1.127 -1.127) 1.594 7.498 ( 0.000 1.975 1.975) 2.794 7.595 ( 0.000 1.897 1.897) 2.683 7.707 ( 0.000 5.636 5.636) 7.971 7.773 ( 0.000 9.726 9.726) 13.755 7.793 ( 0.000 11.175 11.175) 15.804 8.241 ( 0.000 1.332 1.332) 1.884 8.271 ( 0.000 2.656 2.656) 3.756 8.389 ( -0.000 -7.789 -7.789) 11.015 8.526 ( -0.000 -6.046 -6.046) 8.550 8.547 ( 0.000 1.137 1.137) 1.608 8.749 ( -0.000 -3.395 -3.395) 4.802 8.776 ( -0.000 -2.932 -2.932) 4.146 8.841 ( 0.000 2.081 2.081) 2.943 8.979 ( -0.000 -1.347 -1.347) 1.906 9.009 ( 0.000 0.358 0.358) 0.506 9.091 ( 0.000 3.176 3.176) 4.491 9.481 ( 0.000 2.706 2.706) 3.827 9.699 ( 0.000 1.929 1.929) 2.728 9.709 ( 0.000 2.819 2.819) 3.986 10.622 ( -0.000 -9.758 -9.758) 13.800 10.799 ( -0.000 -1.190 -1.190) 1.683 10.815 ( -0.000 -0.290 -0.290) 0.411 11.285 ( 0.000 9.743 9.743) 13.778 12.465 ( -0.000 -6.378 -6.378) 9.019 12.470 ( -0.000 -6.182 -6.182) 8.743 12.637 ( -0.000 -3.363 -3.363) 4.756 13.022 ( 0.000 11.043 11.043) 15.617 13.028 ( 0.000 11.394 11.394) 16.113 13.758 ( -0.000 -0.180 -0.180) 0.254 13.822 ( -0.000 -0.019 -0.019) 0.027 13.827 ( 0.000 0.498 0.498) 0.705 13.931 ( 0.000 6.436 6.436) 9.102 14.354 ( -0.000 -4.812 -4.812) 6.805 15.028 ( -0.000 -2.779 -2.779) 3.931 15.086 ( 0.000 1.053 1.053) 1.489 15.690 ( -0.000 -7.966 -7.966) 11.266 15.835 ( -0.000 -0.875 -0.875) 1.238 16.188 ( -0.000 -1.520 -1.520) 2.149 16.412 ( -0.000 -2.457 -2.457) 3.475 16.428 ( -0.000 -0.746 -0.746) 1.054 16.464 ( 0.000 1.262 1.262) 1.785 16.604 ( -0.000 -0.163 -0.163) 0.231 16.768 ( 0.000 8.245 8.245) 11.659 17.103 ( 0.000 1.361 1.361) 1.925 17.269 ( 0.000 10.838 10.838) 15.327 17.703 ( 0.000 1.721 1.721) 2.434 18.164 ( -0.000 -2.837 -2.837) 4.011 18.232 ( -0.000 -1.302 -1.302) 1.841 18.233 ( -0.000 -1.047 -1.047) 1.481 18.734 ( -0.000 -3.043 -3.043) 4.304 18.735 ( -0.000 -4.121 -4.121) 5.829 18.790 ( -0.000 -0.709 -0.709) 1.003 18.803 ( 0.000 0.947 0.947) 1.339 19.449 ( 0.000 1.199 1.199) 1.695 19.469 ( 0.000 2.557 2.557) 3.617 19.800 ( -0.000 -1.265 -1.265) 1.790 19.811 ( -0.000 -0.669 -0.669) 0.945 19.933 ( -0.000 -4.791 -4.791) 6.775 20.336 ( 0.000 2.966 2.966) 4.194 ======================= Grid point 2 (3/16) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 0.000 13.477 13.477) 19.059 1.190 ( 0.000 14.515 14.515) 20.528 1.640 ( 0.000 22.093 22.093) 31.245 1.799 ( -0.000 -3.223 -3.223) 4.558 1.834 ( -0.000 -1.989 -1.989) 2.813 1.978 ( 0.000 3.012 3.012) 4.259 2.166 ( -0.000 -2.960 -2.960) 4.187 2.210 ( -0.000 -0.547 -0.547) 0.774 2.269 ( -0.000 -3.378 -3.378) 4.777 2.304 ( -0.000 -6.591 -6.591) 9.322 2.490 ( -0.000 -5.003 -5.003) 7.076 2.558 ( -0.000 -1.765 -1.765) 2.496 2.583 ( -0.000 -2.711 -2.711) 3.834 2.610 ( -0.000 -4.708 -4.708) 6.658 2.775 ( 0.000 1.717 1.717) 2.429 2.785 ( -0.000 -3.567 -3.567) 5.045 2.910 ( -0.000 -1.336 -1.336) 1.889 2.929 ( 0.000 3.593 3.593) 5.081 3.097 ( 0.000 1.990 1.990) 2.814 3.271 ( -0.000 -1.351 -1.351) 1.911 3.284 ( 0.000 1.275 1.275) 1.803 3.319 ( -0.000 -3.326 -3.326) 4.703 3.429 ( 0.000 3.673 3.673) 5.195 3.445 ( 0.000 3.153 3.153) 4.459 3.630 ( -0.000 -0.630 -0.630) 0.891 3.673 ( 0.000 0.968 0.968) 1.369 3.818 ( -0.000 -3.030 -3.030) 4.285 3.983 ( -0.000 -2.731 -2.731) 3.862 4.012 ( -0.000 -1.131 -1.131) 1.599 4.061 ( -0.000 -3.741 -3.741) 5.291 4.065 ( -0.000 -5.386 -5.386) 7.617 4.209 ( 0.000 1.591 1.591) 2.249 4.294 ( -0.000 -2.136 -2.136) 3.021 4.297 ( 0.000 0.514 0.514) 0.728 4.326 ( 0.000 1.794 1.794) 2.537 4.389 ( 0.000 3.807 3.807) 5.383 4.486 ( 0.000 5.151 5.151) 7.285 4.534 ( 0.000 7.264 7.264) 10.273 4.749 ( -0.000 -0.240 -0.240) 0.340 5.031 ( 0.000 0.089 0.089) 0.126 5.159 ( -0.000 -3.032 -3.032) 4.287 5.245 ( 0.000 1.694 1.694) 2.396 5.301 ( -0.000 -4.612 -4.612) 6.523 5.519 ( -0.000 -5.031 -5.031) 7.115 5.554 ( 0.000 4.252 4.252) 6.014 5.735 ( 0.000 0.996 0.996) 1.409 6.068 ( 0.000 0.287 0.287) 0.406 6.135 ( -0.000 -2.561 -2.561) 3.623 6.285 ( -0.000 -0.377 -0.377) 0.533 6.500 ( -0.000 -6.331 -6.331) 8.953 6.530 ( -0.000 -3.027 -3.027) 4.280 6.598 ( -0.000 -0.952 -0.952) 1.347 6.682 ( -0.000 -0.757 -0.757) 1.071 6.683 ( 0.000 2.933 2.933) 4.147 6.884 ( -0.000 -5.426 -5.426) 7.673 6.966 ( -0.000 -5.012 -5.012) 7.088 7.163 ( -0.000 -0.170 -0.170) 0.241 7.207 ( 0.000 0.373 0.373) 0.528 7.222 ( -0.000 -1.856 -1.856) 2.625 7.340 ( 0.000 0.580 0.580) 0.820 7.450 ( 0.000 2.267 2.267) 3.207 7.568 ( 0.000 2.093 2.093) 2.960 7.638 ( 0.000 1.213 1.213) 1.715 7.801 ( -0.000 -1.335 -1.335) 1.888 8.036 ( 0.000 4.367 4.367) 6.176 8.048 ( 0.000 1.887 1.887) 2.669 8.116 ( -0.000 -2.719 -2.719) 3.845 8.262 ( -0.000 -1.117 -1.117) 1.580 8.373 ( -0.000 -0.704 -0.704) 0.996 8.425 ( 0.000 4.554 4.554) 6.440 8.522 ( -0.000 -1.567 -1.567) 2.216 8.651 ( -0.000 -3.017 -3.017) 4.267 8.710 ( -0.000 -0.173 -0.173) 0.244 8.910 ( 0.000 1.887 1.887) 2.669 8.919 ( -0.000 -2.557 -2.557) 3.616 9.094 ( 0.000 3.879 3.879) 5.485 9.151 ( 0.000 0.988 0.988) 1.398 9.556 ( 0.000 1.531 1.531) 2.165 9.757 ( 0.000 1.602 1.602) 2.266 9.809 ( 0.000 3.187 3.187) 4.507 10.370 ( -0.000 -6.233 -6.233) 8.814 10.766 ( -0.000 -0.800 -0.800) 1.131 10.798 ( -0.000 -0.763 -0.763) 1.079 11.530 ( 0.000 5.933 5.933) 8.390 12.318 ( -0.000 -3.317 -3.317) 4.690 12.325 ( -0.000 -3.389 -3.389) 4.793 12.538 ( -0.000 -2.512 -2.512) 3.553 13.349 ( 0.000 9.701 9.701) 13.720 13.367 ( 0.000 10.195 10.195) 14.418 13.755 ( -0.000 -0.091 -0.091) 0.128 13.800 ( -0.000 -1.668 -1.668) 2.359 13.852 ( 0.000 1.270 1.270) 1.796 14.164 ( -0.000 -7.205 -7.205) 10.189 14.169 ( 0.000 8.423 8.423) 11.912 14.887 ( -0.000 -6.231 -6.231) 8.812 15.119 ( 0.000 0.918 0.918) 1.298 15.465 ( -0.000 -5.633 -5.633) 7.967 15.774 ( -0.000 -2.459 -2.459) 3.478 16.196 ( 0.000 1.466 1.466) 2.073 16.320 ( -0.000 -2.913 -2.913) 4.119 16.404 ( -0.000 -0.775 -0.775) 1.096 16.516 ( 0.000 1.900 1.900) 2.687 16.596 ( -0.000 -0.498 -0.498) 0.704 17.017 ( 0.000 6.614 6.614) 9.354 17.154 ( 0.000 2.246 2.246) 3.176 17.638 ( 0.000 12.058 12.058) 17.052 17.764 ( 0.000 1.650 1.650) 2.333 18.071 ( -0.000 -2.392 -2.392) 3.383 18.177 ( -0.000 -2.266 -2.266) 3.205 18.201 ( -0.000 -1.088 -1.088) 1.539 18.563 ( -0.000 -6.596 -6.596) 9.329 18.634 ( -0.000 -2.811 -2.811) 3.975 18.756 ( -0.000 -1.262 -1.262) 1.785 18.838 ( 0.000 1.068 1.068) 1.511 19.488 ( 0.000 1.273 1.273) 1.800 19.562 ( 0.000 3.051 3.051) 4.315 19.753 ( -0.000 -1.669 -1.669) 2.360 19.756 ( -0.000 -3.641 -3.641) 5.149 19.814 ( -0.000 -1.551 -1.551) 2.194 20.414 ( 0.000 1.886 1.886) 2.667 ======================= Grid point 3 (4/16) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( 0.000 0.000 0.000) 0.000 1.448 ( -0.000 -0.000 -0.000) 0.000 1.726 ( 0.000 0.000 0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 2.050 ( 0.000 0.000 0.000) 0.000 2.058 ( -0.000 -0.000 -0.000) 0.000 2.102 ( 0.000 0.000 0.000) 0.000 2.160 ( 0.000 0.000 0.000) 0.000 2.222 ( 0.000 0.000 0.000) 0.000 2.263 ( 0.000 0.000 0.000) 0.000 2.333 ( 0.000 0.000 0.000) 0.000 2.479 ( 0.000 0.000 0.000) 0.000 2.530 ( 0.000 0.000 0.000) 0.000 2.572 ( 0.000 0.000 0.000) 0.000 2.682 ( 0.000 0.000 0.000) 0.000 2.816 ( 0.000 0.000 0.000) 0.000 2.880 ( 0.000 0.000 0.000) 0.000 3.012 ( 0.000 0.000 0.000) 0.000 3.126 ( 0.000 0.000 0.000) 0.000 3.216 ( 0.000 0.000 0.000) 0.000 3.268 ( 0.000 0.000 0.000) 0.000 3.319 ( 0.000 0.000 0.000) 0.000 3.458 ( 0.000 0.000 0.000) 0.000 3.515 ( 0.000 0.000 0.000) 0.000 3.623 ( 0.000 0.000 0.000) 0.000 3.784 ( 0.000 0.000 0.000) 0.000 3.788 ( -0.000 -0.000 -0.000) 0.000 3.827 ( 0.000 0.000 0.000) 0.000 3.930 ( 0.000 0.000 0.000) 0.000 4.000 ( 0.000 0.000 0.000) 0.000 4.018 ( 0.000 0.000 0.000) 0.000 4.243 ( 0.000 0.000 0.000) 0.000 4.272 ( 0.000 0.000 0.000) 0.000 4.301 ( 0.000 0.000 0.000) 0.000 4.364 ( 0.000 0.000 0.000) 0.000 4.507 ( 0.000 0.000 0.000) 0.000 4.524 ( -0.000 -0.000 -0.000) 0.000 4.704 ( 0.000 0.000 0.000) 0.000 4.751 ( 0.000 0.000 0.000) 0.000 4.992 ( 0.000 0.000 0.000) 0.000 5.017 ( 0.000 0.000 0.000) 0.000 5.221 ( 0.000 0.000 0.000) 0.000 5.304 ( 0.000 0.000 0.000) 0.000 5.475 ( 0.000 0.000 0.000) 0.000 5.610 ( 0.000 0.000 0.000) 0.000 5.767 ( 0.000 0.000 0.000) 0.000 6.080 ( 0.000 0.000 0.000) 0.000 6.095 ( 0.000 0.000 0.000) 0.000 6.283 ( 0.000 0.000 0.000) 0.000 6.380 ( 0.000 0.000 0.000) 0.000 6.467 ( 0.000 0.000 0.000) 0.000 6.582 ( 0.000 0.000 0.000) 0.000 6.742 ( -0.000 -0.000 -0.000) 0.000 6.754 ( 0.000 0.000 0.000) 0.000 6.786 ( -0.000 -0.000 -0.000) 0.000 6.828 ( 0.000 0.000 0.000) 0.000 7.155 ( 0.000 0.000 0.000) 0.000 7.164 ( 0.000 0.000 0.000) 0.000 7.213 ( 0.000 0.000 0.000) 0.000 7.386 ( 0.000 0.000 0.000) 0.000 7.551 ( 0.000 0.000 0.000) 0.000 7.605 ( 0.000 0.000 0.000) 0.000 7.659 ( 0.000 0.000 0.000) 0.000 7.691 ( 0.000 0.000 0.000) 0.000 7.926 ( 0.000 0.000 0.000) 0.000 8.147 ( 0.000 0.000 0.000) 0.000 8.148 ( -0.000 -0.000 -0.000) 0.000 8.165 ( 0.000 0.000 0.000) 0.000 8.494 ( 0.000 0.000 0.000) 0.000 8.503 ( -0.000 -0.000 -0.000) 0.000 8.525 ( 0.000 0.000 0.000) 0.000 8.559 ( 0.000 0.000 0.000) 0.000 8.715 ( 0.000 0.000 0.000) 0.000 8.858 ( 0.000 0.000 0.000) 0.000 8.940 ( 0.000 0.000 0.000) 0.000 9.164 ( 0.000 0.000 0.000) 0.000 9.165 ( 0.000 0.000 0.000) 0.000 9.572 ( 0.000 0.000 0.000) 0.000 9.783 ( 0.000 0.000 0.000) 0.000 9.866 ( 0.000 0.000 0.000) 0.000 10.271 ( 0.000 0.000 0.000) 0.000 10.754 ( 0.000 0.000 0.000) 0.000 10.783 ( 0.000 0.000 0.000) 0.000 11.624 ( 0.000 0.000 0.000) 0.000 12.266 ( 0.000 0.000 0.000) 0.000 12.270 ( 0.000 0.000 0.000) 0.000 12.500 ( 0.000 0.000 0.000) 0.000 13.527 ( 0.000 0.000 0.000) 0.000 13.572 ( 0.000 0.000 0.000) 0.000 13.729 ( 0.000 0.000 0.000) 0.000 13.761 ( 0.000 0.000 0.000) 0.000 13.907 ( 0.000 0.000 0.000) 0.000 13.990 ( 0.000 0.000 0.000) 0.000 14.344 ( 0.000 0.000 0.000) 0.000 14.743 ( 0.000 0.000 0.000) 0.000 15.134 ( 0.000 0.000 0.000) 0.000 15.378 ( 0.000 0.000 0.000) 0.000 15.730 ( 0.000 0.000 0.000) 0.000 16.227 ( 0.000 0.000 0.000) 0.000 16.270 ( 0.000 0.000 0.000) 0.000 16.389 ( 0.000 0.000 0.000) 0.000 16.560 ( -0.000 -0.000 -0.000) 0.000 16.575 ( 0.000 0.000 0.000) 0.000 17.104 ( 0.000 0.000 0.000) 0.000 17.223 ( 0.000 0.000 0.000) 0.000 17.780 ( 0.000 0.000 0.000) 0.000 17.878 ( 0.000 0.000 0.000) 0.000 18.054 ( 0.000 0.000 0.000) 0.000 18.118 ( 0.000 0.000 0.000) 0.000 18.168 ( 0.000 0.000 0.000) 0.000 18.426 ( 0.000 0.000 0.000) 0.000 18.589 ( 0.000 0.000 0.000) 0.000 18.733 ( 0.000 0.000 0.000) 0.000 18.856 ( 0.000 0.000 0.000) 0.000 19.515 ( 0.000 0.000 0.000) 0.000 19.620 ( 0.000 0.000 0.000) 0.000 19.680 ( 0.000 0.000 0.000) 0.000 19.717 ( -0.000 -0.000 -0.000) 0.000 19.797 ( 0.000 0.000 0.000) 0.000 20.443 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 8 (5/16) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 13.080 13.080 15.646) 24.227 0.987 ( 13.557 13.557 15.038) 24.366 1.447 ( 8.309 8.309 30.556) 32.738 1.831 ( -2.062 -2.062 -2.751) 4.009 1.853 ( -1.995 -1.995 0.031) 2.821 1.935 ( 0.650 0.650 2.394) 2.565 2.177 ( -0.609 -0.609 -4.623) 4.702 2.212 ( -0.082 -0.082 -1.537) 1.541 2.326 ( -0.285 -0.285 -3.579) 3.602 2.405 ( -3.362 -3.362 -5.433) 7.220 2.442 ( -5.237 -5.237 -7.215) 10.339 2.561 ( -4.656 -4.656 -1.490) 6.751 2.631 ( 2.162 2.162 -4.729) 5.631 2.666 ( -3.697 -3.697 -7.244) 8.934 2.774 ( 2.216 2.216 1.907) 3.669 2.803 ( 0.045 0.045 2.194) 2.195 2.882 ( 0.417 0.417 -2.392) 2.464 2.936 ( -1.904 -1.904 -0.228) 2.702 3.084 ( 3.832 3.832 3.691) 6.557 3.274 ( -0.535 -0.535 -2.368) 2.486 3.281 ( 0.810 0.810 -0.030) 1.145 3.348 ( 2.899 2.899 -1.785) 4.472 3.392 ( 2.772 2.772 -0.134) 3.922 3.427 ( -0.929 -0.929 3.843) 4.061 3.613 ( 2.858 2.858 1.637) 4.361 3.713 ( -3.002 -3.002 6.276) 7.577 3.900 ( -5.776 -5.776 -9.005) 12.158 3.924 ( -3.008 -3.008 -5.425) 6.894 4.001 ( -4.549 -4.549 -0.110) 6.434 4.041 ( -5.017 -5.017 -1.909) 7.347 4.124 ( 3.698 3.698 -0.408) 5.246 4.217 ( 1.361 1.361 -1.925) 2.722 4.301 ( 3.434 3.434 -2.406) 5.419 4.322 ( 2.010 2.010 2.039) 3.498 4.339 ( 0.875 0.875 3.047) 3.289 4.399 ( 3.427 3.427 5.036) 6.989 4.417 ( -0.293 -0.293 7.430) 7.441 4.498 ( -1.754 -1.754 4.920) 5.510 4.654 ( -6.356 -6.356 1.599) 9.130 5.033 ( 6.789 6.789 -3.769) 10.314 5.195 ( 2.095 2.095 2.439) 3.837 5.203 ( 1.882 1.882 1.323) 2.972 5.366 ( -2.045 -2.045 -12.092) 12.433 5.508 ( -8.098 -8.098 -3.727) 12.044 5.574 ( 2.583 2.583 8.543) 9.291 5.766 ( 1.861 1.861 -1.024) 2.824 6.039 ( 7.083 7.083 -9.660) 13.915 6.206 ( -3.300 -3.300 -0.814) 4.738 6.272 ( -2.000 -2.000 4.436) 5.261 6.523 ( 2.644 2.644 -10.620) 11.259 6.559 ( -2.020 -2.020 -8.285) 8.764 6.565 ( 1.210 1.210 1.656) 2.382 6.699 ( -1.165 -1.165 -2.989) 3.413 6.707 ( -1.670 -1.670 -2.376) 3.350 6.945 ( 0.539 0.539 -10.640) 10.667 7.038 ( -4.983 -4.983 -1.988) 7.321 7.124 ( -3.453 -3.453 0.806) 4.949 7.144 ( -2.822 -2.822 1.362) 4.216 7.210 ( -5.016 -5.016 5.712) 9.108 7.299 ( -5.380 -5.380 -1.420) 7.740 7.515 ( 6.067 6.067 -1.355) 8.687 7.580 ( 2.741 2.741 1.075) 4.023 7.659 ( 0.535 0.535 0.502) 0.908 7.798 ( 2.938 2.938 4.861) 6.395 7.956 ( 7.380 7.380 3.111) 10.890 7.966 ( 5.491 5.491 4.466) 8.958 8.217 ( -2.933 -2.933 -0.257) 4.156 8.236 ( -3.826 -3.826 -3.764) 6.591 8.324 ( -6.083 -6.083 1.619) 8.754 8.438 ( 5.504 5.504 -3.778) 8.652 8.553 ( 1.200 1.200 1.565) 2.309 8.673 ( 2.423 2.423 -4.949) 6.020 8.771 ( -2.142 -2.142 0.905) 3.161 8.861 ( 0.350 0.350 1.879) 1.943 8.986 ( 0.602 0.602 -1.382) 1.623 9.082 ( 1.308 1.308 1.967) 2.700 9.101 ( -0.152 -0.152 3.648) 3.655 9.491 ( 0.825 0.825 -2.800) 3.033 9.769 ( -0.136 -0.136 5.714) 5.717 9.771 ( -1.304 -1.304 6.980) 7.220 10.478 ( -2.144 -2.144 -6.161) 6.866 10.739 ( -0.354 -0.354 -4.804) 4.830 10.797 ( -0.107 -0.107 -0.731) 0.747 11.485 ( 4.401 4.401 8.887) 10.849 12.344 ( -2.239 -2.239 -5.787) 6.597 12.363 ( -1.913 -1.913 -4.063) 4.882 12.542 ( -2.502 -2.502 -4.988) 6.116 13.273 ( 6.071 6.071 12.907) 15.501 13.285 ( 6.220 6.220 13.603) 16.199 13.755 ( -0.381 -0.381 0.239) 0.590 13.823 ( -0.272 -0.272 -0.378) 0.539 13.834 ( 0.153 0.153 0.597) 0.635 14.100 ( 5.824 5.824 8.781) 12.039 14.223 ( -4.249 -4.249 -7.518) 9.624 14.931 ( 0.238 0.238 -10.402) 10.407 15.115 ( -3.880 -3.880 6.111) 8.213 15.568 ( -5.143 -5.143 -5.833) 9.323 15.704 ( -7.541 -7.541 0.334) 10.669 16.211 ( 10.514 10.514 -10.278) 18.075 16.382 ( -0.319 -0.319 -2.178) 2.224 16.400 ( 0.152 0.152 -1.159) 1.179 16.492 ( 1.214 1.214 1.784) 2.476 16.681 ( -3.188 -3.188 5.216) 6.895 16.758 ( -8.977 -8.977 12.516) 17.827 17.340 ( 10.995 10.995 4.614) 16.219 17.464 ( 8.931 8.931 10.145) 16.200 17.743 ( 0.790 0.790 2.798) 3.013 18.097 ( -0.166 -0.166 -5.172) 5.177 18.184 ( -1.014 -1.014 -3.711) 3.979 18.207 ( -0.348 -0.348 -1.517) 1.595 18.610 ( -1.727 -1.727 -9.722) 10.024 18.701 ( -1.931 -1.931 -2.257) 3.543 18.752 ( -2.753 -2.753 0.262) 3.902 18.800 ( -2.553 -2.553 2.522) 4.404 19.482 ( 2.241 2.241 0.513) 3.211 19.534 ( 0.912 0.912 4.390) 4.575 19.771 ( -1.231 -1.231 -2.331) 2.909 19.785 ( -1.004 -1.004 -1.040) 1.760 19.826 ( -2.208 -2.208 -4.994) 5.890 20.399 ( 0.700 0.700 3.614) 3.748 ======================= Grid point 9 (6/16) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 14.100 5.675 11.011) 18.769 1.413 ( 4.088 9.479 10.936) 15.038 1.732 ( -1.269 -1.514 -4.147) 4.593 1.765 ( -3.549 -1.236 -0.468) 3.787 1.943 ( -1.332 3.081 5.213) 6.201 1.990 ( -3.820 2.361 2.478) 5.129 2.086 ( -0.075 0.475 -3.894) 3.924 2.165 ( -1.660 -1.996 -3.142) 4.076 2.244 ( -0.293 -2.176 -4.870) 5.342 2.282 ( 3.980 2.477 1.880) 5.051 2.376 ( 0.098 -1.206 0.263) 1.239 2.465 ( -4.320 -2.333 -1.240) 5.063 2.542 ( -1.955 -4.002 -1.565) 4.721 2.595 ( 0.128 -1.511 0.063) 1.518 2.716 ( -1.746 -4.842 -3.204) 6.063 2.815 ( -3.053 0.485 1.051) 3.265 2.889 ( 5.030 -0.237 -1.803) 5.348 2.964 ( 1.773 6.926 -1.757) 7.362 3.194 ( 7.438 2.425 2.316) 8.159 3.254 ( 2.290 0.533 -1.637) 2.865 3.291 ( 1.743 2.155 -1.148) 3.000 3.332 ( 3.689 -1.589 -1.255) 4.208 3.426 ( -0.725 4.377 -0.864) 4.520 3.476 ( -0.377 1.052 1.490) 1.863 3.612 ( -0.618 -2.790 -5.920) 6.574 3.724 ( -3.702 0.236 2.542) 4.497 3.780 ( -4.084 -2.408 4.663) 6.650 3.863 ( -4.914 -3.143 1.483) 6.019 3.904 ( -6.422 -6.947 -1.622) 9.598 3.942 ( -7.622 -3.292 -0.582) 8.323 4.132 ( 6.948 -0.752 -0.437) 7.003 4.239 ( -0.438 1.686 0.310) 1.769 4.282 ( 3.208 -1.455 0.555) 3.566 4.311 ( 0.786 -2.164 0.652) 2.393 4.423 ( 3.647 0.873 2.352) 4.427 4.495 ( 1.296 -1.178 5.299) 5.581 4.526 ( -2.123 2.080 2.728) 4.035 4.628 ( -2.517 4.452 5.264) 7.339 4.640 ( -8.263 0.705 1.944) 8.518 4.982 ( -0.108 0.730 -7.382) 7.419 5.062 ( -0.429 -5.721 -6.214) 8.457 5.147 ( -4.757 0.817 -7.736) 9.118 5.335 ( 4.907 2.878 1.541) 5.894 5.456 ( -1.593 0.191 0.734) 1.765 5.739 ( 8.105 2.607 4.912) 9.829 5.791 ( 6.561 -0.184 0.511) 6.584 6.055 ( 4.425 9.344 -5.603) 11.760 6.122 ( 3.608 -0.134 -4.867) 6.060 6.298 ( -0.050 -1.988 2.901) 3.517 6.381 ( 0.788 1.670 -7.697) 7.916 6.442 ( -2.155 -0.067 -5.024) 5.467 6.568 ( -1.114 1.357 0.111) 1.759 6.682 ( 3.397 2.460 -3.930) 5.748 6.745 ( -0.302 3.234 0.989) 3.396 6.817 ( 2.547 -0.624 -3.413) 4.304 6.919 ( -2.900 -9.838 2.598) 10.581 7.104 ( -6.047 -1.518 -0.077) 6.235 7.137 ( -6.674 0.558 -0.135) 6.699 7.180 ( -4.052 -5.658 1.624) 7.146 7.260 ( -10.626 -1.417 4.110) 11.481 7.537 ( 0.827 0.234 -4.443) 4.526 7.595 ( 2.544 2.527 0.424) 3.611 7.655 ( 0.891 1.119 -1.016) 1.755 7.823 ( 8.711 0.020 -2.076) 8.955 7.994 ( 5.365 1.002 -6.531) 8.511 8.053 ( 0.522 5.661 -4.712) 7.384 8.175 ( 3.003 0.661 4.872) 5.761 8.248 ( -2.063 -4.704 2.710) 5.808 8.332 ( -6.168 2.403 4.317) 7.903 8.506 ( 6.212 4.982 0.386) 7.972 8.586 ( 3.836 -0.961 0.476) 3.983 8.666 ( 2.645 4.720 -3.184) 6.278 8.738 ( 6.247 -2.440 0.544) 6.729 8.905 ( -1.456 1.816 0.216) 2.338 8.923 ( 0.582 -5.551 0.595) 5.613 9.136 ( -0.446 1.725 1.447) 2.295 9.170 ( -0.776 -0.630 3.836) 3.964 9.438 ( -6.780 4.182 -7.601) 11.011 9.827 ( -1.791 -5.182 7.290) 9.122 9.860 ( -2.994 -2.031 6.035) 7.036 10.382 ( 7.618 -2.772 -0.947) 8.161 10.685 ( -4.104 3.766 -5.465) 7.804 10.789 ( 0.528 -0.497 0.233) 0.762 11.636 ( 2.597 1.688 3.816) 4.915 12.251 ( -1.420 -0.104 -3.377) 3.665 12.299 ( 1.127 -1.945 -0.373) 2.278 12.454 ( -4.089 0.189 -3.372) 5.303 13.534 ( 4.185 3.446 8.872) 10.397 13.565 ( 3.869 4.623 10.241) 11.884 13.752 ( -0.269 -0.768 0.030) 0.814 13.775 ( 0.158 -3.061 -2.293) 3.828 13.865 ( -1.479 2.107 1.771) 3.125 14.025 ( -3.392 -5.637 -7.016) 9.618 14.332 ( 5.920 6.926 6.461) 11.170 14.740 ( -0.253 -0.052 -12.195) 12.197 15.141 ( -5.942 -6.555 7.567) 11.642 15.425 ( -0.007 -5.727 0.231) 5.731 15.636 ( -11.359 -2.018 -0.374) 11.543 16.202 ( 6.507 7.584 -8.256) 12.962 16.336 ( 3.693 -1.575 -0.398) 4.034 16.400 ( 1.628 1.483 -1.347) 2.581 16.545 ( 0.471 1.691 1.226) 2.141 16.650 ( -0.088 -8.653 6.464) 10.802 16.869 ( -16.403 -0.768 5.988) 17.478 17.492 ( 20.901 1.156 4.733) 21.461 17.762 ( 1.665 7.063 1.363) 7.384 17.823 ( 0.715 5.531 5.966) 8.166 18.038 ( 0.558 1.603 -2.351) 2.900 18.092 ( -2.847 0.214 -7.528) 8.051 18.182 ( 1.920 -0.295 -1.008) 2.189 18.422 ( -1.879 -1.353 -9.088) 9.379 18.632 ( -0.265 -4.716 1.793) 5.052 18.723 ( -3.827 -2.169 0.878) 4.486 18.808 ( -5.819 -1.798 2.427) 6.557 19.523 ( 2.525 1.845 0.408) 3.154 19.604 ( -0.279 1.031 1.395) 1.757 19.697 ( 0.430 -0.603 -2.688) 2.788 19.735 ( 0.241 -2.119 -1.036) 2.371 19.779 ( -1.990 0.244 -0.939) 2.214 20.448 ( -0.163 -0.546 2.303) 2.372 ======================= Grid point 15 (7/16) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( -3.077 -3.077 -6.811) 8.083 1.604 ( 3.515 3.515 6.373) 8.083 1.639 ( 2.992 2.992 -2.992) 5.182 1.736 ( 0.301 0.301 -0.704) 0.822 1.736 ( 0.569 0.569 -0.166) 0.822 2.007 ( -0.908 -0.908 0.908) 1.573 2.116 ( -0.992 -0.992 0.090) 1.405 2.116 ( -0.390 -0.390 1.292) 1.405 2.151 ( 2.938 2.938 -2.938) 5.089 2.377 ( -4.176 -4.176 -0.806) 5.960 2.377 ( -0.855 -0.855 5.837) 5.960 2.469 ( 4.454 4.454 -4.454) 7.714 2.508 ( -4.343 -4.343 4.343) 7.523 2.632 ( -2.800 -2.800 -2.280) 4.570 2.632 ( 0.586 0.586 4.494) 4.570 2.780 ( -2.040 -2.040 2.040) 3.533 2.943 ( 4.513 4.513 -6.266) 8.944 2.943 ( 5.681 5.681 -3.929) 8.944 3.271 ( 3.969 3.969 -3.969) 6.874 3.286 ( 2.342 2.342 -2.694) 4.270 3.286 ( 2.577 2.577 -2.225) 4.270 3.409 ( -0.650 -0.650 -7.421) 7.477 3.409 ( 4.731 4.731 3.340) 7.477 3.458 ( -1.988 -1.988 1.988) 3.444 3.583 ( -4.088 -4.088 -4.183) 7.136 3.583 ( 1.426 1.426 6.845) 7.136 3.838 ( -6.258 -6.258 3.293) 9.443 3.838 ( -4.282 -4.282 7.246) 9.443 3.842 ( -3.870 -3.870 3.870) 6.702 3.877 ( -4.759 -4.759 4.759) 8.242 4.229 ( -0.608 -0.608 0.608) 1.053 4.242 ( -0.680 -0.680 -3.392) 3.526 4.242 ( 2.035 2.035 2.038) 3.526 4.420 ( -5.433 -5.433 -2.285) 8.016 4.420 ( -0.287 -0.287 8.005) 8.016 4.454 ( -0.665 -0.665 0.665) 1.152 4.596 ( -1.317 -1.317 -2.793) 3.357 4.596 ( 1.423 1.423 2.686) 3.357 4.685 ( -0.314 -0.314 0.314) 0.544 4.890 ( 1.511 1.511 -1.511) 2.617 5.013 ( 0.362 0.362 -1.888) 1.956 5.013 ( 1.379 1.379 0.147) 1.956 5.424 ( 0.421 0.421 -3.901) 3.946 5.424 ( 2.741 2.741 0.739) 3.946 5.801 ( -1.363 -1.363 1.363) 2.361 5.976 ( 4.098 4.098 -12.689) 13.950 5.976 ( 9.826 9.826 -1.235) 13.950 6.115 ( 7.104 7.104 -7.104) 12.304 6.334 ( 0.251 0.251 -0.484) 0.600 6.334 ( 0.406 0.406 -0.173) 0.600 6.360 ( 2.033 2.033 -2.033) 3.520 6.585 ( -2.304 -2.304 2.304) 3.991 6.680 ( 3.463 3.463 -5.797) 7.589 6.680 ( 5.019 5.019 -2.685) 7.589 6.866 ( 2.294 2.294 -2.294) 3.974 6.937 ( -6.556 -6.556 6.556) 11.354 7.043 ( -5.162 -5.162 3.614) 8.146 7.043 ( -4.130 -4.130 5.678) 8.146 7.181 ( -5.926 -5.926 3.556) 9.104 7.181 ( -4.346 -4.346 6.717) 9.104 7.482 ( 3.754 3.754 -3.754) 6.503 7.638 ( -0.379 -0.379 -1.223) 1.335 7.638 ( 0.689 0.689 0.913) 1.335 7.879 ( 6.582 6.582 -6.582) 11.400 8.006 ( 3.736 3.736 -5.557) 7.667 8.006 ( 4.950 4.950 -3.128) 7.667 8.267 ( -3.361 -3.361 3.361) 5.822 8.279 ( -1.283 -1.283 -0.564) 1.900 8.279 ( -0.052 -0.052 1.898) 1.900 8.592 ( 2.769 2.769 -2.769) 4.797 8.634 ( 5.008 5.008 -5.387) 8.898 8.634 ( 5.260 5.260 -4.881) 8.898 8.782 ( -1.690 -1.690 1.690) 2.928 8.925 ( -1.716 -1.716 0.589) 2.497 8.925 ( -0.965 -0.965 2.092) 2.497 9.206 ( -2.694 -2.694 2.694) 4.666 9.213 ( -2.749 -2.749 -7.185) 8.170 9.213 ( 3.873 3.873 6.061) 8.170 9.881 ( -5.861 -5.861 5.133) 9.749 9.881 ( -5.376 -5.376 6.103) 9.749 10.522 ( -0.301 -0.301 -8.844) 8.854 10.522 ( 5.796 5.796 3.349) 8.854 10.800 ( -0.132 -0.132 0.132) 0.229 11.689 ( 0.310 0.310 -0.310) 0.537 12.208 ( 0.813 0.813 -0.813) 1.409 12.348 ( -1.915 -1.915 -2.817) 3.907 12.348 ( 1.240 1.240 3.492) 3.907 13.703 ( -2.201 -2.201 -3.491) 4.677 13.703 ( 1.594 1.594 4.098) 4.677 13.716 ( -0.833 -0.833 0.833) 1.442 13.752 ( -0.426 -0.426 0.426) 0.738 13.885 ( -2.420 -2.420 -1.936) 3.932 13.885 ( 0.484 0.484 3.872) 3.932 14.534 ( 0.115 0.115 -11.944) 11.945 14.534 ( 8.001 8.001 3.828) 11.945 15.156 ( -9.195 -9.195 9.195) 15.926 15.481 ( -5.794 -5.794 -0.537) 8.212 15.481 ( -1.573 -1.573 7.905) 8.212 16.184 ( 7.037 7.037 -7.037) 12.189 16.383 ( 1.345 1.345 -3.607) 4.078 16.383 ( 2.853 2.853 -0.592) 4.078 16.563 ( 0.821 0.821 -0.821) 1.422 16.747 ( -8.928 -8.928 3.569) 13.120 16.747 ( -5.355 -5.355 10.714) 13.120 17.794 ( 3.291 3.291 -3.291) 5.700 17.836 ( 7.246 7.246 -7.246) 12.551 17.867 ( -0.353 -0.353 -3.627) 3.661 17.867 ( 2.300 2.300 1.679) 3.661 18.027 ( 1.211 1.211 -1.211) 2.097 18.261 ( -0.944 -0.944 -6.783) 6.913 18.261 ( 4.207 4.207 3.520) 6.913 18.670 ( -4.291 -4.291 1.363) 6.219 18.670 ( -2.339 -2.339 5.267) 6.219 18.780 ( -4.492 -4.492 4.492) 7.780 19.572 ( 0.322 0.322 -3.316) 3.347 19.572 ( 2.318 2.318 0.676) 3.347 19.716 ( -0.721 -0.721 -1.527) 1.836 19.716 ( 0.778 0.778 1.470) 1.836 19.745 ( -0.472 -0.472 0.472) 0.817 20.466 ( -1.375 -1.375 1.375) 2.381 ======================= Grid point 50 (8/16) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( 11.120 11.120 11.120) 19.261 1.347 ( 11.120 11.120 11.120) 19.261 1.775 ( -1.968 -1.968 -1.968) 3.409 1.775 ( -1.968 -1.968 -1.968) 3.409 1.778 ( 10.084 10.084 10.084) 17.465 1.948 ( 0.172 0.172 0.172) 0.298 2.136 ( -3.660 -3.660 -3.660) 6.339 2.136 ( -3.660 -3.660 -3.660) 6.339 2.309 ( -2.537 -2.537 -2.537) 4.394 2.309 ( -2.537 -2.537 -2.537) 4.394 2.375 ( 3.549 3.549 3.549) 6.147 2.404 ( -5.022 -5.022 -5.022) 8.698 2.508 ( -4.601 -4.601 -4.601) 7.969 2.659 ( -0.222 -0.222 -0.222) 0.385 2.758 ( -2.084 -2.084 -2.084) 3.609 2.758 ( -2.084 -2.084 -2.084) 3.609 2.980 ( 3.532 3.532 3.532) 6.117 2.980 ( 3.532 3.532 3.532) 6.117 3.222 ( 5.116 5.116 5.116) 8.861 3.289 ( 1.287 1.287 1.287) 2.228 3.289 ( 1.287 1.287 1.287) 2.228 3.385 ( 0.178 0.178 0.178) 0.308 3.451 ( 0.126 0.126 0.126) 0.217 3.451 ( 0.126 0.126 0.126) 0.217 3.689 ( 1.337 1.337 1.337) 2.315 3.689 ( 1.337 1.337 1.337) 2.315 3.702 ( -6.225 -6.225 -6.225) 10.783 3.824 ( -4.510 -4.510 -4.510) 7.811 3.836 ( -5.091 -5.091 -5.091) 8.818 3.836 ( -5.091 -5.091 -5.091) 8.818 4.250 ( 1.134 1.134 1.134) 1.965 4.250 ( 1.134 1.134 1.134) 1.965 4.296 ( -1.477 -1.477 -1.477) 2.558 4.296 ( -1.477 -1.477 -1.477) 2.558 4.412 ( -0.044 -0.044 -0.044) 0.077 4.481 ( -2.800 -2.800 -2.800) 4.849 4.510 ( 4.555 4.555 4.555) 7.889 4.510 ( 4.555 4.555 4.555) 7.889 4.528 ( 3.952 3.952 3.952) 6.846 5.058 ( -2.711 -2.711 -2.711) 4.695 5.131 ( -6.305 -6.305 -6.305) 10.920 5.131 ( -6.305 -6.305 -6.305) 10.920 5.397 ( 2.392 2.392 2.392) 4.143 5.397 ( 2.392 2.392 2.392) 4.143 5.731 ( 3.523 3.523 3.523) 6.102 5.906 ( 8.018 8.018 8.018) 13.888 6.156 ( 1.007 1.007 1.007) 1.744 6.233 ( 1.965 1.965 1.965) 3.403 6.233 ( 1.965 1.965 1.965) 3.403 6.486 ( -4.477 -4.477 -4.477) 7.755 6.497 ( -2.652 -2.652 -2.652) 4.593 6.497 ( -2.652 -2.652 -2.652) 4.593 6.723 ( 2.163 2.163 2.163) 3.746 6.723 ( 2.163 2.163 2.163) 3.746 6.901 ( -3.667 -3.667 -3.667) 6.352 6.901 ( -3.667 -3.667 -3.667) 6.352 7.058 ( -2.005 -2.005 -2.005) 3.473 7.058 ( -2.005 -2.005 -2.005) 3.473 7.069 ( -3.318 -3.318 -3.318) 5.747 7.138 ( -4.676 -4.676 -4.676) 8.099 7.603 ( -0.390 -0.390 -0.390) 0.675 7.603 ( -0.390 -0.390 -0.390) 0.675 7.676 ( -0.608 -0.608 -0.608) 1.054 7.952 ( 5.446 5.446 5.446) 9.433 8.106 ( -0.182 -0.182 -0.182) 0.316 8.106 ( -0.182 -0.182 -0.182) 0.316 8.161 ( -2.911 -2.911 -2.911) 5.042 8.179 ( 3.838 3.838 3.838) 6.648 8.179 ( 3.838 3.838 3.838) 6.648 8.593 ( 3.179 3.179 3.179) 5.507 8.593 ( 3.179 3.179 3.179) 5.507 8.784 ( 2.456 2.456 2.456) 4.254 8.784 ( 2.456 2.456 2.456) 4.254 8.850 ( -0.736 -0.736 -0.736) 1.274 8.958 ( -2.525 -2.525 -2.525) 4.373 9.118 ( 1.022 1.022 1.022) 1.771 9.118 ( 1.022 1.022 1.022) 1.771 9.420 ( -4.968 -4.968 -4.968) 8.605 9.766 ( 0.451 0.451 0.451) 0.781 9.766 ( 0.451 0.451 0.451) 0.781 10.484 ( 1.783 1.783 1.783) 3.087 10.734 ( -1.401 -1.401 -1.401) 2.427 10.734 ( -1.401 -1.401 -1.401) 2.427 11.629 ( 4.131 4.131 4.131) 7.155 12.292 ( -1.631 -1.631 -1.631) 2.824 12.292 ( -1.631 -1.631 -1.631) 2.824 12.434 ( -3.797 -3.797 -3.797) 6.577 13.505 ( 7.798 7.798 7.798) 13.506 13.505 ( 7.798 7.798 7.798) 13.506 13.747 ( -0.160 -0.160 -0.160) 0.277 13.819 ( -0.628 -0.628 -0.628) 1.087 13.819 ( -0.628 -0.628 -0.628) 1.087 14.058 ( -6.216 -6.216 -6.216) 10.767 14.326 ( 8.530 8.530 8.530) 14.775 14.935 ( -3.816 -3.816 -3.816) 6.609 14.935 ( -3.816 -3.816 -3.816) 6.609 15.477 ( -3.885 -3.885 -3.885) 6.728 15.477 ( -3.885 -3.885 -3.885) 6.728 16.367 ( 0.090 0.090 0.090) 0.156 16.367 ( 0.090 0.090 0.090) 0.156 16.472 ( 1.727 1.727 1.727) 2.991 16.522 ( 1.199 1.199 1.199) 2.077 16.611 ( -0.737 -0.737 -0.737) 1.276 16.611 ( -0.737 -0.737 -0.737) 1.276 17.698 ( 8.749 8.749 8.749) 15.154 17.698 ( 8.749 8.749 8.749) 15.154 17.782 ( 2.470 2.470 2.470) 4.278 18.078 ( -1.420 -1.420 -1.420) 2.459 18.157 ( -1.583 -1.583 -1.583) 2.741 18.157 ( -1.583 -1.583 -1.583) 2.741 18.491 ( -6.144 -6.144 -6.144) 10.642 18.672 ( -2.395 -2.395 -2.395) 4.149 18.675 ( -1.983 -1.983 -1.983) 3.434 18.675 ( -1.983 -1.983 -1.983) 3.434 19.563 ( 1.802 1.802 1.802) 3.121 19.563 ( 1.802 1.802 1.802) 3.121 19.747 ( -1.058 -1.058 -1.058) 1.832 19.747 ( -1.058 -1.058 -1.058) 1.832 19.748 ( -2.170 -2.170 -2.170) 3.758 20.428 ( 0.946 0.946 0.946) 1.639 ======================= Grid point 51 (9/16) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 5.679 -0.000 -0.000) 5.679 1.604 ( 18.222 -0.000 -0.000) 18.222 1.641 ( -3.976 -0.000 -0.000) 3.976 1.803 ( 4.484 -0.000 -0.000) 4.484 1.907 ( -7.355 0.000 0.000) 7.355 1.967 ( -2.407 0.000 0.000) 2.407 2.010 ( -5.588 -0.000 -0.000) 5.588 2.071 ( -7.739 -0.000 -0.000) 7.739 2.250 ( 2.438 -0.000 -0.000) 2.438 2.268 ( -0.825 -0.000 -0.000) 0.825 2.349 ( -6.085 0.000 0.000) 6.085 2.426 ( -5.900 -0.000 -0.000) 5.900 2.528 ( 8.767 -0.000 -0.000) 8.767 2.606 ( 4.678 -0.000 -0.000) 4.678 2.690 ( -0.264 -0.000 -0.000) 0.264 2.743 ( -4.010 -0.000 -0.000) 4.010 3.020 ( 8.010 -0.000 -0.000) 8.010 3.065 ( 2.763 -0.000 -0.000) 2.763 3.312 ( 4.629 -0.000 -0.000) 4.629 3.323 ( 5.377 -0.000 -0.000) 5.377 3.360 ( 4.012 -0.000 -0.000) 4.012 3.393 ( 3.508 -0.000 -0.000) 3.508 3.417 ( -4.915 0.000 0.000) 4.915 3.428 ( -2.852 -0.000 -0.000) 2.852 3.581 ( 0.900 -0.000 -0.000) 0.900 3.685 ( -5.218 -0.000 -0.000) 5.218 3.714 ( -2.145 -0.000 -0.000) 2.145 3.731 ( -5.257 -0.000 -0.000) 5.257 3.765 ( -4.698 -0.000 -0.000) 4.698 3.766 ( -8.832 -0.000 -0.000) 8.832 4.230 ( 5.071 -0.000 -0.000) 5.071 4.246 ( 1.609 -0.000 -0.000) 1.609 4.282 ( -1.259 -0.000 -0.000) 1.259 4.293 ( 0.574 -0.000 -0.000) 0.574 4.416 ( -10.555 -0.000 -0.000) 10.555 4.442 ( -2.252 -0.000 -0.000) 2.252 4.562 ( 8.366 -0.000 -0.000) 8.366 4.630 ( 3.468 -0.000 -0.000) 3.468 4.659 ( -0.964 -0.000 -0.000) 0.964 4.963 ( -2.082 -0.000 -0.000) 2.082 4.973 ( -2.144 -0.000 -0.000) 2.144 5.040 ( -7.584 -0.000 -0.000) 7.584 5.427 ( 4.220 -0.000 -0.000) 4.220 5.460 ( 0.004 -0.000 -0.000) 0.004 5.779 ( 0.517 -0.000 -0.000) 0.517 6.070 ( 18.761 -0.000 -0.000) 18.761 6.207 ( 7.363 -0.000 -0.000) 7.363 6.265 ( 1.747 -0.000 -0.000) 1.747 6.268 ( 7.008 -0.000 -0.000) 7.008 6.379 ( -2.802 0.000 0.000) 2.802 6.404 ( -4.187 -0.000 -0.000) 4.187 6.503 ( -8.259 -0.000 -0.000) 8.259 6.765 ( 1.718 -0.000 -0.000) 1.718 6.779 ( 3.455 0.000 0.000) 3.455 6.803 ( -0.809 -0.000 -0.000) 0.809 6.850 ( 5.547 -0.000 -0.000) 5.547 6.966 ( -9.294 -0.000 -0.000) 9.294 7.032 ( -8.703 -0.000 -0.000) 8.703 7.048 ( -5.434 -0.000 -0.000) 5.434 7.056 ( -10.176 -0.000 -0.000) 10.176 7.572 ( 2.516 -0.000 -0.000) 2.516 7.608 ( 0.792 -0.000 -0.000) 0.792 7.656 ( -1.881 -0.000 -0.000) 1.881 8.001 ( 9.329 -0.000 -0.000) 9.329 8.079 ( 3.908 -0.000 -0.000) 3.908 8.113 ( -0.365 -0.000 -0.000) 0.365 8.156 ( -1.806 -0.000 -0.000) 1.806 8.243 ( 2.896 -0.000 -0.000) 2.896 8.282 ( -3.060 -0.000 -0.000) 3.060 8.642 ( 7.764 -0.000 -0.000) 7.764 8.714 ( 8.736 -0.000 -0.000) 8.736 8.739 ( 1.200 0.000 0.000) 1.200 8.846 ( 5.297 -0.000 -0.000) 5.297 8.877 ( -3.301 -0.000 -0.000) 3.301 8.881 ( 1.529 -0.000 -0.000) 1.529 9.140 ( -1.252 -0.000 -0.000) 1.252 9.142 ( 0.657 -0.000 -0.000) 0.657 9.303 ( -12.309 -0.000 -0.000) 12.309 9.764 ( -0.799 -0.000 -0.000) 0.799 9.790 ( -3.561 -0.000 -0.000) 3.561 10.522 ( 10.649 -0.000 -0.000) 10.649 10.681 ( -2.663 -0.000 -0.000) 2.663 10.738 ( -3.458 -0.000 -0.000) 3.458 11.697 ( 2.713 -0.000 -0.000) 2.713 12.253 ( 0.530 -0.000 -0.000) 0.530 12.281 ( 0.428 -0.000 -0.000) 0.428 12.365 ( -6.277 -0.000 -0.000) 6.277 13.656 ( 6.837 -0.000 -0.000) 6.837 13.702 ( 6.612 -0.000 -0.000) 6.612 13.735 ( 0.166 0.000 0.000) 0.166 13.746 ( -0.532 -0.000 -0.000) 0.532 13.855 ( -3.631 -0.000 -0.000) 3.631 13.895 ( -5.464 -0.000 -0.000) 5.464 14.535 ( 11.679 -0.000 -0.000) 11.679 14.736 ( -0.259 -0.000 -0.000) 0.259 14.935 ( -11.957 -0.000 -0.000) 11.957 15.377 ( -0.008 -0.000 -0.000) 0.008 15.452 ( -9.204 -0.000 -0.000) 9.204 16.346 ( 4.858 -0.000 -0.000) 4.858 16.394 ( 4.559 -0.000 -0.000) 4.559 16.454 ( 1.889 -0.000 -0.000) 1.889 16.564 ( 0.151 0.000 0.000) 0.151 16.570 ( -0.506 -0.000 -0.000) 0.506 16.653 ( -10.774 -0.000 -0.000) 10.774 17.800 ( 16.373 -0.000 -0.000) 16.373 17.862 ( 5.263 -0.000 -0.000) 5.263 17.909 ( 1.727 -0.000 -0.000) 1.727 18.044 ( -2.189 -0.000 -0.000) 2.189 18.082 ( 0.337 -0.000 -0.000) 0.337 18.174 ( 0.241 -0.000 -0.000) 0.241 18.330 ( -7.744 -0.000 -0.000) 7.744 18.597 ( 0.585 -0.000 -0.000) 0.585 18.651 ( -3.430 -0.000 -0.000) 3.430 18.672 ( -7.107 -0.000 -0.000) 7.107 19.582 ( 3.001 -0.000 -0.000) 3.001 19.613 ( -0.294 -0.000 -0.000) 0.294 19.701 ( 0.989 -0.000 -0.000) 0.989 19.719 ( -0.112 -0.000 -0.000) 0.112 19.741 ( -2.785 -0.000 -0.000) 2.785 20.444 ( 0.038 -0.000 -0.000) 0.038 ======================= Grid point 55 (10/16) ======================= q-point: (-0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 22.526 0.000 0.000) 22.526 0.697 ( 22.526 0.000 0.000) 22.526 1.328 ( 38.279 0.000 0.000) 38.279 1.884 ( 0.038 0.000 0.000) 0.038 1.884 ( 0.038 0.000 0.000) 0.038 1.905 ( 0.934 0.000 0.000) 0.934 2.189 ( -4.291 -0.000 -0.000) 4.291 2.189 ( -4.291 -0.000 -0.000) 4.291 2.350 ( -1.131 -0.000 -0.000) 1.131 2.496 ( -8.443 -0.000 -0.000) 8.443 2.556 ( -5.144 -0.000 -0.000) 5.144 2.556 ( -5.144 -0.000 -0.000) 5.144 2.649 ( -8.086 -0.000 -0.000) 8.086 2.709 ( -5.930 -0.000 -0.000) 5.930 2.729 ( 1.699 0.000 0.000) 1.699 2.729 ( 1.699 0.000 0.000) 1.699 2.973 ( 0.316 0.000 0.000) 0.316 2.973 ( 0.316 0.000 0.000) 0.316 2.992 ( 1.125 0.000 0.000) 1.125 3.247 ( 0.437 0.000 0.000) 0.437 3.303 ( -3.568 -0.000 -0.000) 3.568 3.303 ( -3.568 -0.000 -0.000) 3.568 3.322 ( -1.576 -0.000 -0.000) 1.576 3.470 ( 4.044 0.000 0.000) 4.044 3.558 ( 4.826 0.000 0.000) 4.826 3.795 ( 7.806 0.000 0.000) 7.806 3.972 ( -4.779 -0.000 -0.000) 4.779 3.972 ( -4.779 -0.000 -0.000) 4.779 4.048 ( 0.064 0.000 0.000) 0.064 4.106 ( 2.058 0.000 0.000) 2.058 4.106 ( 2.058 0.000 0.000) 2.058 4.138 ( -14.256 -0.000 -0.000) 14.256 4.283 ( 3.560 0.000 0.000) 3.560 4.283 ( 3.560 0.000 0.000) 3.560 4.320 ( 4.981 0.000 0.000) 4.981 4.322 ( 5.309 0.000 0.000) 5.309 4.537 ( 3.701 0.000 0.000) 3.701 4.537 ( 3.701 0.000 0.000) 3.701 4.715 ( -1.678 -0.000 -0.000) 1.678 4.812 ( 1.825 0.000 0.000) 1.825 5.161 ( 3.607 0.000 0.000) 3.607 5.161 ( 3.607 0.000 0.000) 3.607 5.367 ( -6.565 -0.000 -0.000) 6.565 5.620 ( 1.942 0.000 0.000) 1.942 5.726 ( -3.821 -0.000 -0.000) 3.821 5.726 ( -3.821 -0.000 -0.000) 3.821 5.843 ( -15.366 -0.000 -0.000) 15.366 6.315 ( 1.932 0.000 0.000) 1.932 6.315 ( 1.932 0.000 0.000) 1.932 6.416 ( -13.506 -0.000 -0.000) 13.506 6.513 ( 6.136 0.000 0.000) 6.136 6.603 ( -8.081 -0.000 -0.000) 8.081 6.733 ( -10.873 -0.000 -0.000) 10.873 6.733 ( -10.873 -0.000 -0.000) 10.873 6.926 ( -12.572 -0.000 -0.000) 12.572 7.151 ( 0.757 0.000 0.000) 0.757 7.190 ( 1.404 0.000 0.000) 1.404 7.190 ( 1.404 0.000 0.000) 1.404 7.339 ( 0.368 0.000 0.000) 0.368 7.339 ( 0.368 0.000 0.000) 0.368 7.447 ( 7.144 0.000 0.000) 7.144 7.507 ( -1.889 -0.000 -0.000) 1.889 7.700 ( 4.923 0.000 0.000) 4.923 7.700 ( 4.923 0.000 0.000) 4.923 7.820 ( 4.287 0.000 0.000) 4.287 7.838 ( 7.786 0.000 0.000) 7.786 8.289 ( 1.276 0.000 0.000) 1.276 8.325 ( -9.746 -0.000 -0.000) 9.746 8.325 ( -9.746 -0.000 -0.000) 9.746 8.404 ( 7.089 0.000 0.000) 7.089 8.503 ( 2.050 0.000 0.000) 2.050 8.643 ( -6.621 -0.000 -0.000) 6.621 8.849 ( 1.148 0.000 0.000) 1.148 8.849 ( 1.148 0.000 0.000) 1.148 9.046 ( -0.499 -0.000 -0.000) 0.499 9.057 ( 1.984 0.000 0.000) 1.984 9.057 ( 1.984 0.000 0.000) 1.984 9.445 ( -3.136 -0.000 -0.000) 3.136 9.772 ( 7.621 0.000 0.000) 7.621 9.801 ( 10.115 0.000 0.000) 10.115 10.565 ( -7.386 -0.000 -0.000) 7.386 10.747 ( -4.491 -0.000 -0.000) 4.491 10.747 ( -4.491 -0.000 -0.000) 4.491 11.414 ( 12.847 0.000 0.000) 12.847 12.392 ( -7.345 -0.000 -0.000) 7.345 12.392 ( -7.345 -0.000 -0.000) 7.345 12.571 ( -7.061 -0.000 -0.000) 7.061 13.178 ( 17.138 0.000 0.000) 17.138 13.178 ( 17.138 0.000 0.000) 17.138 13.764 ( 0.476 0.000 0.000) 0.476 13.828 ( 0.524 0.000 0.000) 0.524 13.828 ( 0.524 0.000 0.000) 0.524 14.004 ( 9.100 0.000 0.000) 9.100 14.293 ( -7.786 -0.000 -0.000) 7.786 14.926 ( -9.783 -0.000 -0.000) 9.783 15.172 ( 7.174 0.000 0.000) 7.174 15.836 ( -12.147 -0.000 -0.000) 12.147 15.839 ( -0.807 -0.000 -0.000) 0.807 15.839 ( -0.807 -0.000 -0.000) 0.807 16.403 ( -2.191 -0.000 -0.000) 2.191 16.403 ( -2.191 -0.000 -0.000) 2.191 16.451 ( 0.440 0.000 0.000) 0.440 16.757 ( 8.912 0.000 0.000) 8.912 17.112 ( 19.208 0.000 0.000) 19.208 17.135 ( 3.676 0.000 0.000) 3.676 17.135 ( 3.676 0.000 0.000) 3.676 17.724 ( 2.685 0.000 0.000) 2.685 18.098 ( -6.375 -0.000 -0.000) 6.375 18.203 ( -3.620 -0.000 -0.000) 3.620 18.203 ( -3.620 -0.000 -0.000) 3.620 18.630 ( -10.384 -0.000 -0.000) 10.384 18.776 ( 0.739 0.000 0.000) 0.739 18.798 ( 0.626 0.000 0.000) 0.626 18.798 ( 0.626 0.000 0.000) 0.626 19.446 ( 0.711 0.000 0.000) 0.711 19.518 ( 4.709 0.000 0.000) 4.709 19.801 ( -1.320 -0.000 -0.000) 1.320 19.801 ( -1.320 -0.000 -0.000) 1.320 19.862 ( -8.120 -0.000 -0.000) 8.120 20.392 ( 5.378 0.000 0.000) 5.378 ======================= Grid point 62 (11/16) ======================= q-point: (-0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 18.808 -5.240 0.000) 19.524 1.167 ( 17.737 -15.143 0.000) 23.322 1.778 ( 7.029 3.735 0.000) 7.959 1.848 ( 2.158 1.872 0.000) 2.857 1.894 ( 9.611 -0.825 0.000) 9.647 1.966 ( 2.005 -3.688 0.000) 4.197 2.102 ( -6.981 0.792 -0.000) 7.025 2.138 ( -4.586 -3.088 -0.000) 5.529 2.243 ( -6.508 1.611 -0.000) 6.705 2.318 ( -12.155 6.281 -0.000) 13.682 2.450 ( -4.885 2.362 -0.000) 5.426 2.475 ( 0.062 0.033 0.000) 0.071 2.558 ( -2.971 -3.519 0.000) 4.605 2.656 ( 1.623 4.472 -0.000) 4.758 2.756 ( 0.117 -1.407 0.000) 1.411 2.806 ( -1.197 -5.331 0.000) 5.463 2.891 ( -1.700 5.850 -0.000) 6.092 2.945 ( -0.050 2.420 -0.000) 2.421 3.068 ( 0.733 -4.451 0.000) 4.511 3.229 ( -3.340 -0.427 -0.000) 3.367 3.253 ( -3.865 -0.768 -0.000) 3.941 3.286 ( -1.557 -3.486 0.000) 3.818 3.326 ( -2.747 -6.600 0.000) 7.148 3.502 ( 4.308 3.782 0.000) 5.733 3.680 ( 5.607 4.162 0.000) 6.982 3.795 ( -5.304 4.205 -0.000) 6.769 3.855 ( 6.694 3.925 0.000) 7.760 3.970 ( -1.960 -1.059 -0.000) 2.228 4.000 ( -0.899 2.973 -0.000) 3.106 4.052 ( 1.838 0.547 0.000) 1.917 4.105 ( 1.220 1.763 -0.000) 2.144 4.201 ( 1.065 -4.317 0.000) 4.447 4.260 ( 3.397 6.016 -0.000) 6.909 4.316 ( 4.183 1.510 0.000) 4.447 4.428 ( 3.283 0.736 0.000) 3.364 4.470 ( 4.941 -5.723 0.000) 7.561 4.498 ( 4.980 3.288 0.000) 5.968 4.609 ( 5.726 -1.835 0.000) 6.012 4.736 ( -2.085 -0.296 -0.000) 2.106 4.875 ( -5.154 -8.536 0.000) 9.971 5.129 ( -8.446 1.822 -0.000) 8.640 5.143 ( -9.566 -0.907 -0.000) 9.609 5.242 ( -4.127 -2.261 -0.000) 4.706 5.534 ( -5.884 5.119 -0.000) 7.799 5.671 ( 7.805 4.019 0.000) 8.779 5.759 ( 5.362 -1.123 0.000) 5.478 5.858 ( -3.128 -11.163 0.000) 11.592 6.111 ( -15.654 0.847 -0.000) 15.677 6.327 ( 0.987 1.042 -0.000) 1.435 6.346 ( -3.808 -1.447 -0.000) 4.074 6.484 ( -6.510 2.761 -0.000) 7.071 6.546 ( -4.596 -1.178 -0.000) 4.745 6.598 ( -6.865 -2.722 -0.000) 7.385 6.667 ( -4.401 -7.563 0.000) 8.751 6.800 ( -3.548 0.299 -0.000) 3.561 7.094 ( 3.002 8.555 -0.000) 9.067 7.185 ( 1.158 2.098 -0.000) 2.396 7.194 ( 0.233 1.117 -0.000) 1.141 7.307 ( 0.307 5.668 -0.000) 5.676 7.368 ( 1.328 -2.255 0.000) 2.617 7.433 ( -0.244 0.025 -0.000) 0.245 7.564 ( 0.320 -1.582 0.000) 1.614 7.679 ( -2.529 3.166 -0.000) 4.052 7.742 ( -5.675 -1.541 -0.000) 5.880 7.897 ( -1.464 -4.926 0.000) 5.139 7.955 ( -4.214 -7.562 0.000) 8.657 8.171 ( 1.894 4.212 -0.000) 4.618 8.268 ( -0.726 -5.803 0.000) 5.848 8.334 ( 0.071 -3.632 0.000) 3.632 8.398 ( -0.646 1.045 -0.000) 1.228 8.594 ( -2.506 -1.549 -0.000) 2.946 8.673 ( 13.950 3.688 0.000) 14.430 8.746 ( -4.337 9.053 -0.000) 10.038 8.870 ( -1.480 -2.997 0.000) 3.342 8.983 ( 0.251 2.219 -0.000) 2.233 9.112 ( 5.045 -1.068 0.000) 5.157 9.160 ( 2.643 -3.532 0.000) 4.411 9.401 ( -7.261 -3.979 -0.000) 8.280 9.904 ( 10.468 2.024 0.000) 10.662 9.938 ( 10.632 4.085 0.000) 11.389 10.419 ( -1.995 7.621 -0.000) 7.878 10.692 ( -5.278 -2.760 -0.000) 5.956 10.721 ( -4.577 -4.502 -0.000) 6.420 11.593 ( 8.068 -1.170 0.000) 8.153 12.292 ( -4.072 1.081 -0.000) 4.213 12.294 ( -4.118 0.847 -0.000) 4.204 12.467 ( -6.831 -1.329 -0.000) 6.960 13.458 ( 15.154 -2.264 0.000) 15.323 13.468 ( 15.469 -3.451 0.000) 15.849 13.767 ( 0.595 0.698 -0.000) 0.917 13.818 ( -0.196 2.461 -0.000) 2.469 13.849 ( 1.109 -1.326 0.000) 1.728 14.136 ( -7.713 4.412 -0.000) 8.886 14.182 ( 7.587 -5.712 0.000) 9.497 14.744 ( -13.507 0.080 -0.000) 13.507 15.276 ( 10.389 4.621 0.000) 11.370 15.554 ( -1.830 10.646 -0.000) 10.802 15.787 ( -2.584 2.494 -0.000) 3.591 15.964 ( -7.271 -12.216 0.000) 14.216 16.343 ( -1.584 2.773 -0.000) 3.193 16.380 ( -1.217 -0.487 -0.000) 1.311 16.496 ( 0.308 -3.631 0.000) 3.644 16.813 ( 9.797 11.186 -0.000) 14.870 17.139 ( 10.076 2.936 0.000) 10.495 17.203 ( 5.849 -0.100 0.000) 5.850 17.563 ( 9.273 -15.622 0.000) 18.167 17.776 ( 2.384 -1.362 0.000) 2.745 18.007 ( -5.508 -1.224 -0.000) 5.643 18.131 ( -5.632 -0.077 -0.000) 5.633 18.137 ( -5.752 -0.886 -0.000) 5.819 18.443 ( -12.996 0.265 -0.000) 12.998 18.727 ( 2.736 6.168 -0.000) 6.747 18.797 ( 1.968 2.683 -0.000) 3.328 18.853 ( 2.120 -1.326 0.000) 2.501 19.470 ( 0.363 -1.960 0.000) 1.994 19.593 ( 3.646 -0.607 0.000) 3.696 19.715 ( -6.521 1.739 -0.000) 6.748 19.763 ( -1.744 1.620 -0.000) 2.380 19.786 ( -2.168 -0.825 -0.000) 2.319 20.464 ( 4.603 0.977 0.000) 4.706 ======================= Grid point 67 (12/16) ======================= q-point: (-0.50 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( 5.324 5.324 -0.000) 7.529 1.532 ( 4.656 4.656 -0.000) 6.585 1.678 ( -1.454 -1.454 -0.000) 2.056 1.828 ( 2.263 2.263 -0.000) 3.200 1.956 ( -5.539 -5.539 -0.000) 7.833 2.027 ( -1.580 -1.580 -0.000) 2.234 2.031 ( -1.107 -1.107 -0.000) 1.566 2.099 ( -4.006 -4.006 -0.000) 5.666 2.153 ( -4.748 -4.748 -0.000) 6.714 2.268 ( -0.192 -0.192 -0.000) 0.272 2.354 ( -0.741 -0.741 -0.000) 1.048 2.498 ( -1.941 -1.941 0.000) 2.745 2.566 ( 5.701 5.701 -0.000) 8.063 2.708 ( 4.189 4.189 0.000) 5.924 2.709 ( 3.487 3.487 -0.000) 4.931 2.787 ( -1.904 -1.904 -0.000) 2.693 2.854 ( -4.696 -4.696 -0.000) 6.641 2.931 ( -0.588 -0.588 -0.000) 0.832 3.114 ( -0.899 -0.899 -0.000) 1.271 3.205 ( -1.373 -1.373 -0.000) 1.942 3.216 ( -3.978 -3.978 -0.000) 5.626 3.293 ( -2.289 -2.289 -0.000) 3.237 3.451 ( -2.939 -2.939 -0.000) 4.157 3.503 ( -0.436 -0.436 0.000) 0.616 3.504 ( 1.501 1.501 -0.000) 2.123 3.843 ( 3.950 3.950 -0.000) 5.586 3.920 ( 7.028 7.028 -0.000) 9.940 3.922 ( -0.156 -0.156 0.000) 0.220 3.954 ( 4.998 4.998 -0.000) 7.068 4.040 ( 5.037 5.037 -0.000) 7.124 4.108 ( -0.665 -0.665 -0.000) 0.941 4.203 ( 4.964 4.964 -0.000) 7.020 4.295 ( -0.021 -0.021 -0.000) 0.030 4.348 ( 2.710 2.710 -0.000) 3.833 4.409 ( 1.246 1.246 -0.000) 1.762 4.565 ( 2.450 2.451 -0.000) 3.466 4.567 ( 2.134 2.134 0.000) 3.017 4.676 ( -2.202 -2.202 -0.000) 3.114 4.738 ( -0.774 -0.774 -0.000) 1.094 4.880 ( -4.886 -4.886 -0.000) 6.910 4.991 ( -3.617 -3.617 -0.000) 5.115 5.028 ( -8.788 -8.788 -0.000) 12.428 5.281 ( -3.547 -3.547 -0.000) 5.017 5.434 ( -3.692 -3.692 0.000) 5.221 5.707 ( 6.070 6.070 -0.000) 8.584 5.820 ( 3.233 3.233 -0.000) 4.573 5.950 ( -4.890 -4.890 -0.000) 6.916 5.972 ( -8.746 -8.746 -0.000) 12.368 6.299 ( -1.711 -1.711 -0.000) 2.419 6.333 ( 1.151 1.151 -0.000) 1.627 6.404 ( -2.604 -2.604 -0.000) 3.682 6.539 ( -2.982 -2.982 -0.000) 4.217 6.548 ( -6.990 -6.990 0.000) 9.886 6.697 ( -7.989 -7.989 -0.000) 11.299 6.791 ( 2.584 2.584 -0.000) 3.655 7.037 ( 7.718 7.718 -0.000) 10.914 7.152 ( 1.205 1.205 -0.000) 1.704 7.195 ( 0.701 0.701 -0.000) 0.992 7.259 ( 3.525 3.525 -0.000) 4.985 7.428 ( 0.378 0.378 0.000) 0.535 7.478 ( -4.398 -4.398 -0.000) 6.220 7.541 ( -3.772 -3.772 -0.000) 5.334 7.561 ( -4.218 -4.218 0.000) 5.966 7.710 ( -1.530 -1.530 -0.000) 2.163 7.890 ( -1.368 -1.368 -0.000) 1.934 7.966 ( -6.124 -6.124 -0.000) 8.660 8.228 ( 4.070 4.070 -0.000) 5.756 8.284 ( 2.456 2.456 0.000) 3.474 8.374 ( -3.014 -3.014 -0.000) 4.263 8.478 ( -0.941 -0.941 -0.000) 1.331 8.540 ( 0.192 0.192 -0.000) 0.271 8.603 ( -3.561 -3.561 -0.000) 5.036 8.754 ( 7.875 7.875 -0.000) 11.136 8.891 ( -1.313 -1.313 -0.000) 1.857 8.960 ( 2.351 2.351 -0.000) 3.325 9.176 ( 1.663 1.663 -0.000) 2.351 9.218 ( 2.642 2.642 -0.000) 3.736 9.362 ( -8.542 -8.542 -0.000) 12.081 9.974 ( 8.325 8.325 -0.000) 11.774 9.991 ( 6.983 6.983 -0.000) 9.875 10.336 ( 3.582 3.582 -0.000) 5.066 10.672 ( -4.535 -4.535 -0.000) 6.414 10.722 ( -3.942 -3.942 -0.000) 5.575 11.667 ( 2.396 2.396 -0.000) 3.389 12.249 ( -0.966 -0.966 -0.000) 1.367 12.255 ( -0.937 -0.937 -0.000) 1.326 12.424 ( -4.388 -4.388 -0.000) 6.206 13.618 ( 5.370 5.370 -0.000) 7.595 13.679 ( 6.199 6.199 -0.000) 8.766 13.742 ( 0.849 0.849 0.000) 1.201 13.768 ( 0.443 0.443 -0.000) 0.626 13.905 ( 0.079 0.079 -0.000) 0.112 13.983 ( -0.178 -0.178 -0.000) 0.251 14.333 ( -0.693 -0.693 -0.000) 0.981 14.589 ( -7.186 -7.186 -0.000) 10.162 15.324 ( 9.533 9.533 -0.000) 13.481 15.459 ( 4.262 4.262 -0.000) 6.028 15.738 ( -0.289 -0.289 -0.000) 0.409 15.999 ( -9.515 -9.515 -0.000) 13.456 16.305 ( 0.577 0.577 -0.000) 0.817 16.376 ( -0.515 -0.515 -0.000) 0.729 16.532 ( -1.881 -1.881 -0.000) 2.661 16.793 ( 11.227 11.227 -0.000) 15.877 17.188 ( 4.781 4.781 -0.000) 6.761 17.288 ( 3.811 3.811 -0.000) 5.390 17.730 ( -2.066 -2.066 -0.000) 2.922 17.894 ( 0.110 0.110 -0.000) 0.156 17.995 ( -3.141 -3.141 -0.000) 4.441 18.045 ( -5.978 -5.978 0.000) 8.454 18.069 ( -3.252 -3.252 -0.000) 4.599 18.313 ( -6.651 -6.651 -0.000) 9.406 18.700 ( 5.531 5.531 -0.000) 7.822 18.789 ( 3.235 3.235 -0.000) 4.575 18.882 ( 1.170 1.170 -0.000) 1.655 19.501 ( -0.793 -0.793 -0.000) 1.122 19.596 ( -1.985 -1.985 -0.000) 2.808 19.676 ( 0.187 0.187 -0.000) 0.265 19.722 ( 0.041 0.041 0.000) 0.058 19.776 ( -1.346 -1.346 -0.000) 1.904 20.493 ( 2.850 2.850 -0.000) 4.030 ======================= Grid point 69 (13/16) ======================= q-point: (-0.33 0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 13.941 -6.196 6.196) 16.465 1.441 ( 13.175 -5.911 5.911) 15.604 1.741 ( -4.970 5.182 -5.182) 8.855 1.807 ( 1.973 4.008 -4.008) 6.002 1.891 ( -8.891 5.925 -5.925) 12.217 2.008 ( -0.818 -0.704 0.704) 1.289 2.023 ( -0.478 -3.499 3.499) 4.971 2.084 ( -6.129 -2.104 2.104) 6.813 2.120 ( -8.755 -0.791 0.791) 8.826 2.267 ( 3.940 -5.343 5.343) 8.522 2.407 ( -3.922 -0.550 0.550) 3.999 2.424 ( -5.194 -0.923 0.923) 5.355 2.634 ( 1.786 3.609 -3.609) 5.407 2.662 ( 11.648 1.238 -1.238) 11.779 2.783 ( -2.217 -3.578 3.578) 5.524 2.785 ( -3.348 -1.531 1.531) 3.988 2.821 ( -1.048 4.147 -4.147) 5.957 2.885 ( -0.761 3.696 -3.696) 5.281 3.150 ( 0.358 -5.111 5.111) 7.237 3.183 ( -3.942 -2.447 2.447) 5.246 3.220 ( -3.033 -1.972 1.972) 4.120 3.268 ( -2.649 -3.479 3.479) 5.588 3.335 ( -3.736 -4.484 4.484) 7.360 3.516 ( -3.320 1.548 -1.548) 3.977 3.639 ( 4.937 5.179 -5.179) 8.833 3.764 ( 3.726 6.567 -6.567) 10.007 3.947 ( 6.308 2.560 -2.560) 7.273 3.964 ( 7.090 1.650 -1.650) 7.464 4.020 ( 3.624 6.314 -6.314) 9.637 4.036 ( 2.275 4.899 -4.899) 7.292 4.186 ( 2.745 -2.644 2.644) 4.639 4.196 ( 3.861 -0.289 0.289) 3.882 4.317 ( -0.189 2.205 -2.205) 3.124 4.435 ( 7.213 -0.038 0.038) 7.213 4.444 ( 1.073 0.488 -0.488) 1.276 4.525 ( 2.860 -2.895 2.895) 4.994 4.558 ( 1.142 2.215 -2.215) 3.334 4.660 ( 4.649 -1.411 1.411) 5.059 4.662 ( -3.607 2.436 -2.436) 4.988 4.842 ( -5.769 -3.219 3.219) 7.349 4.960 ( -10.138 -1.648 1.648) 10.402 4.982 ( -10.591 -0.624 0.624) 10.628 5.256 ( -1.224 -7.038 7.038) 10.029 5.401 ( -9.378 -0.879 0.879) 9.460 5.812 ( 6.398 -0.308 0.308) 6.413 5.850 ( 4.856 1.165 -1.165) 5.128 5.875 ( -0.441 -2.690 2.690) 3.830 5.902 ( -13.257 -5.344 5.344) 15.260 6.316 ( -1.276 0.582 -0.582) 1.518 6.321 ( -0.086 0.200 -0.200) 0.295 6.366 ( -4.970 1.082 -1.082) 5.200 6.496 ( -3.422 -4.609 4.609) 7.362 6.558 ( -7.697 -4.416 4.416) 9.912 6.582 ( -7.287 -4.282 4.282) 9.474 6.822 ( 3.288 0.080 -0.080) 3.290 7.121 ( 5.096 4.696 -4.696) 8.371 7.154 ( 0.967 2.888 -2.888) 4.197 7.181 ( 0.274 2.738 -2.738) 3.882 7.299 ( 1.739 3.407 -3.407) 5.123 7.317 ( 1.581 2.039 -2.039) 3.288 7.433 ( -8.950 2.052 -2.052) 9.409 7.519 ( 0.199 -7.618 7.618) 10.776 7.623 ( -3.547 -1.373 1.373) 4.043 7.691 ( -10.589 -5.101 5.101) 12.813 7.887 ( -2.521 -1.797 1.797) 3.580 7.898 ( -4.578 -2.745 2.745) 6.002 8.259 ( 6.916 0.037 -0.037) 6.916 8.293 ( 3.276 -0.377 0.377) 3.320 8.385 ( 1.202 2.195 -2.195) 3.329 8.429 ( 2.988 -6.066 6.066) 9.084 8.561 ( -2.795 -0.205 0.205) 2.810 8.583 ( -6.719 4.021 -4.021) 8.802 8.866 ( -1.361 -4.053 4.053) 5.891 8.892 ( 11.125 3.783 -3.783) 12.344 8.960 ( -3.971 -0.487 0.487) 4.031 9.167 ( 4.145 0.710 -0.710) 4.265 9.228 ( 2.410 -1.144 1.144) 2.902 9.288 ( -4.495 1.906 -1.906) 5.241 10.041 ( 9.946 3.973 -3.973) 11.423 10.053 ( 8.887 4.927 -4.927) 11.293 10.422 ( 1.876 0.147 -0.147) 1.887 10.552 ( -6.487 1.347 -1.347) 6.760 10.721 ( -4.103 -4.933 4.933) 8.093 11.689 ( 3.874 0.254 -0.254) 3.890 12.214 ( -2.197 1.075 -1.075) 2.672 12.288 ( -0.943 -2.300 2.300) 3.386 12.366 ( -6.044 -0.761 0.761) 6.139 13.671 ( 10.238 -0.240 0.240) 10.243 13.692 ( 10.294 -1.014 1.014) 10.393 13.769 ( 0.518 0.685 -0.685) 1.099 13.808 ( 0.481 3.078 -3.078) 4.379 13.870 ( 2.889 -0.458 0.458) 2.961 13.999 ( -5.507 4.119 -4.119) 8.016 14.321 ( 4.677 -5.471 5.471) 9.041 14.535 ( -12.819 0.084 -0.084) 12.820 15.402 ( 11.321 6.275 -6.275) 14.384 15.535 ( 2.948 2.418 -2.418) 4.515 15.659 ( -3.575 4.814 -4.814) 7.690 15.946 ( -8.070 -8.524 8.524) 14.507 16.334 ( 0.012 0.080 -0.080) 0.113 16.361 ( -0.978 0.101 -0.101) 0.989 16.512 ( -1.186 -2.486 2.486) 3.710 16.937 ( 11.727 6.845 -6.845) 15.206 17.055 ( 6.950 10.768 -10.768) 16.739 17.520 ( 5.777 -10.270 10.270) 15.631 17.694 ( 2.775 -3.634 3.634) 5.841 17.810 ( 2.045 -1.134 1.134) 2.599 17.964 ( -2.076 -2.607 2.607) 4.231 17.971 ( -10.042 3.187 -3.187) 11.007 18.108 ( -3.855 -4.835 4.835) 7.849 18.245 ( -12.450 -1.294 1.294) 12.584 18.762 ( 5.208 3.343 -3.343) 7.033 18.805 ( 2.771 3.736 -3.736) 5.967 18.879 ( 2.640 1.380 -1.380) 3.283 19.495 ( 0.492 -2.345 2.345) 3.352 19.578 ( -4.967 0.661 -0.661) 5.054 19.679 ( 1.713 -1.233 1.233) 2.445 19.736 ( -2.036 0.514 -0.514) 2.162 19.752 ( -1.524 -0.191 0.191) 1.548 20.517 ( 3.637 1.676 -1.676) 4.341 ======================= Grid point 110 (14/16) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 17.273 0.000 0.000) 17.273 1.329 ( 17.273 0.000 0.000) 17.273 1.882 ( -6.503 -0.000 -0.000) 6.503 1.896 ( 1.361 0.000 0.000) 1.361 1.896 ( 1.361 0.000 0.000) 1.361 2.003 ( 0.849 0.000 0.000) 0.849 2.023 ( -4.984 -0.000 -0.000) 4.984 2.023 ( -4.984 -0.000 -0.000) 4.984 2.109 ( -14.184 -0.000 -0.000) 14.184 2.183 ( 0.471 0.000 0.000) 0.471 2.390 ( -6.039 -0.000 -0.000) 6.039 2.390 ( -6.039 -0.000 -0.000) 6.039 2.689 ( 14.463 0.000 0.000) 14.463 2.697 ( -1.887 -0.000 -0.000) 1.887 2.720 ( -2.883 -0.000 -0.000) 2.883 2.720 ( -2.883 -0.000 -0.000) 2.883 2.964 ( -0.115 -0.000 -0.000) 0.115 2.964 ( -0.115 -0.000 -0.000) 0.115 3.011 ( 0.746 0.000 0.000) 0.746 3.176 ( -4.046 -0.000 -0.000) 4.046 3.191 ( -3.456 -0.000 -0.000) 3.456 3.191 ( -3.456 -0.000 -0.000) 3.456 3.227 ( -3.277 -0.000 -0.000) 3.277 3.540 ( -3.864 -0.000 -0.000) 3.864 3.795 ( 3.458 0.000 0.000) 3.458 3.899 ( 12.592 0.000 0.000) 12.592 3.969 ( 4.551 0.000 0.000) 4.551 3.969 ( 4.551 0.000 0.000) 4.551 4.055 ( 7.902 0.000 0.000) 7.902 4.147 ( 5.333 0.000 0.000) 5.333 4.178 ( 2.263 0.000 0.000) 2.263 4.178 ( 2.263 0.000 0.000) 2.263 4.396 ( 2.784 0.000 0.000) 2.784 4.396 ( 2.784 0.000 0.000) 2.784 4.459 ( 0.874 0.000 0.000) 0.874 4.490 ( 7.234 0.000 0.000) 7.234 4.591 ( -6.256 -0.000 -0.000) 6.256 4.636 ( 3.037 0.000 0.000) 3.037 4.636 ( 3.037 0.000 0.000) 3.037 4.760 ( -4.809 -0.000 -0.000) 4.809 4.971 ( -12.804 -0.000 -0.000) 12.804 4.971 ( -12.804 -0.000 -0.000) 12.804 5.128 ( -5.204 -0.000 -0.000) 5.204 5.386 ( -14.664 -0.000 -0.000) 14.664 5.809 ( -18.166 -0.000 -0.000) 18.166 5.839 ( 8.084 0.000 0.000) 8.084 5.839 ( 8.084 0.000 0.000) 8.084 5.860 ( 7.865 0.000 0.000) 7.865 6.346 ( 0.521 0.000 0.000) 0.521 6.346 ( 0.521 0.000 0.000) 0.521 6.426 ( -8.451 -0.000 -0.000) 8.451 6.426 ( -8.451 -0.000 -0.000) 8.451 6.430 ( -7.400 -0.000 -0.000) 7.400 6.463 ( -5.906 -0.000 -0.000) 5.906 6.831 ( 4.462 0.000 0.000) 4.462 7.197 ( 1.375 0.000 0.000) 1.375 7.206 ( -0.591 -0.000 -0.000) 0.591 7.206 ( -0.591 -0.000 -0.000) 0.591 7.351 ( 0.273 0.000 0.000) 0.273 7.351 ( 0.273 0.000 0.000) 0.273 7.403 ( -4.097 -0.000 -0.000) 4.097 7.514 ( -7.445 -0.000 -0.000) 7.445 7.571 ( -12.165 -0.000 -0.000) 12.165 7.571 ( -12.165 -0.000 -0.000) 12.165 7.858 ( 0.302 0.000 0.000) 0.302 7.858 ( 0.382 0.000 0.000) 0.382 8.275 ( 7.666 0.000 0.000) 7.666 8.275 ( 7.666 0.000 0.000) 7.666 8.326 ( 3.887 0.000 0.000) 3.887 8.398 ( 0.825 0.000 0.000) 0.825 8.571 ( -0.801 -0.000 -0.000) 0.801 8.784 ( -5.130 -0.000 -0.000) 5.130 8.784 ( -5.130 -0.000 -0.000) 5.130 8.849 ( -11.261 -0.000 -0.000) 11.261 8.971 ( 15.568 0.000 0.000) 15.568 9.187 ( 5.206 0.000 0.000) 5.206 9.187 ( 5.206 0.000 0.000) 5.206 9.322 ( -2.208 -0.000 -0.000) 2.208 10.103 ( 11.974 0.000 0.000) 11.974 10.139 ( 9.931 0.000 0.000) 9.931 10.489 ( -0.008 -0.000 -0.000) 0.008 10.578 ( -5.680 -0.000 -0.000) 5.680 10.578 ( -5.680 -0.000 -0.000) 5.680 11.695 ( 5.449 0.000 0.000) 5.449 12.245 ( -2.706 -0.000 -0.000) 2.706 12.245 ( -2.706 -0.000 -0.000) 2.706 12.337 ( -7.289 -0.000 -0.000) 7.289 13.673 ( 12.389 0.000 0.000) 12.389 13.673 ( 12.389 0.000 0.000) 12.389 13.784 ( 0.569 0.000 0.000) 0.569 13.861 ( 2.988 0.000 0.000) 2.988 13.861 ( 2.988 0.000 0.000) 2.988 14.072 ( -5.081 -0.000 -0.000) 5.081 14.231 ( 4.730 0.000 0.000) 4.730 14.537 ( -13.097 -0.000 -0.000) 13.097 15.503 ( 13.261 0.000 0.000) 13.261 15.636 ( -2.404 -0.000 -0.000) 2.404 15.735 ( -5.774 -0.000 -0.000) 5.774 15.735 ( -5.774 -0.000 -0.000) 5.774 16.368 ( 0.181 0.000 0.000) 0.181 16.368 ( 0.181 0.000 0.000) 0.181 16.443 ( -1.679 -0.000 -0.000) 1.679 17.106 ( 13.335 0.000 0.000) 13.335 17.294 ( 6.370 0.000 0.000) 6.370 17.294 ( 6.370 0.000 0.000) 6.370 17.581 ( 10.332 0.000 0.000) 10.332 17.794 ( 1.215 0.000 0.000) 1.215 17.917 ( -3.855 -0.000 -0.000) 3.855 18.026 ( -7.394 -0.000 -0.000) 7.394 18.026 ( -7.394 -0.000 -0.000) 7.394 18.218 ( -15.704 -0.000 -0.000) 15.704 18.847 ( 3.816 0.000 0.000) 3.816 18.866 ( 3.424 0.000 0.000) 3.424 18.866 ( 3.424 0.000 0.000) 3.424 19.454 ( -0.077 -0.000 -0.000) 0.077 19.593 ( -6.457 -0.000 -0.000) 6.457 19.659 ( 1.700 0.000 0.000) 1.700 19.744 ( -2.155 -0.000 -0.000) 2.155 19.744 ( -2.155 -0.000 -0.000) 2.155 20.547 ( 4.380 0.000 0.000) 4.380 ======================= Grid point 115 (15/16) ======================= q-point: (-0.50 0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( 6.086 6.086 -0.000) 8.607 1.621 ( -0.261 -0.261 -0.000) 0.369 1.643 ( -1.564 -1.564 0.000) 2.211 1.899 ( 2.200 2.200 -0.000) 3.111 1.912 ( 2.376 2.376 -0.000) 3.360 1.970 ( -1.154 -1.154 -0.000) 1.631 1.974 ( -2.659 -2.659 0.000) 3.760 1.988 ( -1.336 -1.336 -0.000) 1.890 2.029 ( -2.234 -2.234 -0.000) 3.160 2.251 ( -0.724 -0.724 -0.000) 1.023 2.298 ( -2.881 -2.881 -0.000) 4.075 2.348 ( -5.997 -5.997 -0.000) 8.481 2.669 ( -0.333 -0.333 -0.000) 0.471 2.687 ( -2.483 -2.483 -0.000) 3.512 2.700 ( -3.637 -3.637 -0.000) 5.144 2.850 ( 5.212 5.212 0.000) 7.371 2.882 ( 5.045 5.045 -0.000) 7.135 2.960 ( 1.143 1.143 -0.000) 1.616 3.075 ( -1.503 -1.503 -0.000) 2.125 3.123 ( -1.174 -1.174 -0.000) 1.661 3.151 ( -2.217 -2.217 -0.000) 3.136 3.189 ( -3.751 -3.751 -0.000) 5.305 3.208 ( -7.766 -7.766 -0.000) 10.983 3.490 ( -0.424 -0.424 -0.000) 0.600 3.817 ( 12.891 12.891 -0.000) 18.231 3.980 ( 5.690 5.690 -0.000) 8.047 4.039 ( 5.490 5.490 -0.000) 7.765 4.080 ( 3.862 3.862 -0.000) 5.462 4.110 ( 3.893 3.893 -0.000) 5.506 4.134 ( 3.496 3.496 -0.000) 4.944 4.173 ( 2.949 2.949 -0.000) 4.170 4.308 ( 0.456 0.456 -0.000) 0.645 4.310 ( -0.555 -0.555 0.000) 0.785 4.400 ( 1.981 1.981 -0.000) 2.802 4.530 ( -3.163 -3.163 0.000) 4.473 4.548 ( 6.019 6.019 -0.000) 8.512 4.551 ( -5.966 -5.966 0.000) 8.437 4.658 ( 3.357 3.357 -0.000) 4.747 4.701 ( -1.491 -1.491 0.000) 2.108 4.745 ( -3.589 -3.589 -0.000) 5.075 4.802 ( -4.922 -4.922 -0.000) 6.961 4.821 ( -6.436 -6.436 -0.000) 9.102 5.138 ( -5.017 -5.017 -0.000) 7.095 5.224 ( -8.668 -8.668 0.000) 12.259 5.657 ( -9.444 -9.444 -0.000) 13.355 5.901 ( 5.308 5.308 -0.000) 7.506 5.927 ( 2.414 2.414 -0.000) 3.414 5.930 ( 3.209 3.209 -0.000) 4.539 6.299 ( 0.019 0.019 -0.000) 0.028 6.339 ( -0.501 -0.501 -0.000) 0.708 6.353 ( 0.611 0.611 -0.000) 0.864 6.360 ( -4.646 -4.646 -0.000) 6.570 6.402 ( -5.969 -5.969 -0.000) 8.441 6.454 ( -5.649 -5.649 -0.000) 7.990 6.881 ( 3.198 3.198 -0.000) 4.522 7.173 ( 1.201 1.201 -0.000) 1.698 7.191 ( -0.199 -0.199 -0.000) 0.282 7.203 ( -0.945 -0.945 -0.000) 1.337 7.328 ( 0.382 0.382 -0.000) 0.540 7.372 ( -0.772 -0.772 -0.000) 1.092 7.389 ( -2.326 -2.326 -0.000) 3.289 7.413 ( -3.283 -3.283 -0.000) 4.643 7.414 ( -4.908 -4.908 0.000) 6.941 7.518 ( -9.711 -9.711 -0.000) 13.734 7.866 ( 0.148 0.148 -0.000) 0.210 7.868 ( -0.093 -0.093 -0.000) 0.132 8.353 ( 3.104 3.104 0.000) 4.390 8.356 ( 4.240 4.240 -0.000) 5.996 8.411 ( 4.162 4.162 -0.000) 5.886 8.463 ( 0.391 0.391 -0.000) 0.553 8.542 ( -0.951 -0.951 -0.000) 1.345 8.570 ( 1.482 1.482 -0.000) 2.096 8.735 ( -4.373 -4.373 0.000) 6.185 8.838 ( -9.263 -9.263 -0.000) 13.099 9.095 ( 8.533 8.533 -0.000) 12.068 9.240 ( 2.080 2.080 -0.000) 2.942 9.253 ( 0.923 0.923 0.000) 1.305 9.284 ( 1.132 1.132 -0.000) 1.601 10.211 ( 6.493 6.493 0.000) 9.183 10.212 ( 6.385 6.385 -0.000) 9.030 10.439 ( 2.538 2.538 -0.000) 3.589 10.534 ( -3.734 -3.734 -0.000) 5.280 10.571 ( -5.153 -5.153 -0.000) 7.287 11.739 ( 1.920 1.920 -0.000) 2.715 12.220 ( -0.794 -0.794 -0.000) 1.123 12.223 ( -0.947 -0.947 -0.000) 1.340 12.280 ( -4.281 -4.281 -0.000) 6.054 13.765 ( 2.660 2.660 0.000) 3.762 13.774 ( 1.065 1.065 -0.000) 1.506 13.784 ( 0.498 0.498 -0.000) 0.705 13.892 ( 6.750 6.750 0.000) 9.546 13.943 ( 2.899 2.899 -0.000) 4.099 13.992 ( 0.751 0.751 -0.000) 1.062 14.310 ( -0.701 -0.701 -0.000) 0.991 14.389 ( -5.398 -5.398 -0.000) 7.634 15.571 ( 2.681 2.681 -0.000) 3.792 15.619 ( 8.671 8.671 -0.000) 12.263 15.677 ( -3.292 -3.292 -0.000) 4.655 15.730 ( -7.259 -7.259 -0.000) 10.265 16.346 ( 1.843 1.843 -0.000) 2.607 16.373 ( 0.279 0.279 -0.000) 0.394 16.449 ( -3.290 -3.290 -0.000) 4.653 17.169 ( 12.599 12.599 -0.000) 17.818 17.346 ( 4.917 4.917 -0.000) 6.954 17.400 ( 2.655 2.655 -0.000) 3.754 17.694 ( -0.226 -0.226 -0.000) 0.319 17.874 ( -1.051 -1.051 -0.000) 1.487 17.885 ( -3.536 -3.536 0.000) 5.000 17.908 ( -2.332 -2.332 -0.000) 3.298 17.949 ( -4.145 -4.145 0.000) 5.862 18.062 ( -9.244 -9.244 -0.000) 13.074 18.860 ( 4.437 4.437 -0.000) 6.275 18.891 ( 2.835 2.835 -0.000) 4.009 18.915 ( 1.061 1.061 -0.000) 1.500 19.472 ( -1.056 -1.056 -0.000) 1.494 19.509 ( -3.121 -3.121 0.000) 4.414 19.692 ( 0.587 0.587 -0.000) 0.830 19.713 ( -0.516 -0.516 -0.000) 0.730 19.727 ( -1.519 -1.519 -0.000) 2.149 20.582 ( 2.465 2.465 -0.000) 3.486 ======================= Grid point 163 (16/16) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( 0.000 -0.000 0.000) 0.000 1.598 ( 0.000 -0.000 0.000) 0.000 1.598 ( 0.000 -0.000 0.000) 0.000 1.932 ( 0.000 -0.000 0.000) 0.000 1.932 ( 0.000 -0.000 0.000) 0.000 1.932 ( 0.000 -0.000 0.000) 0.000 2.002 ( 0.000 -0.000 0.000) 0.000 2.002 ( 0.000 -0.000 0.000) 0.000 2.002 ( 0.000 -0.000 0.000) 0.000 2.236 ( 0.000 -0.000 0.000) 0.000 2.236 ( 0.000 -0.000 0.000) 0.000 2.236 ( 0.000 -0.000 0.000) 0.000 2.643 ( 0.000 -0.000 0.000) 0.000 2.643 ( 0.000 -0.000 0.000) 0.000 2.643 ( 0.000 -0.000 0.000) 0.000 2.979 ( 0.000 -0.000 0.000) 0.000 2.979 ( 0.000 -0.000 0.000) 0.000 2.979 ( 0.000 -0.000 0.000) 0.000 3.030 ( -0.000 0.000 -0.000) 0.000 3.030 ( 0.000 -0.000 0.000) 0.000 3.118 ( 0.000 -0.000 0.000) 0.000 3.118 ( 0.000 -0.000 0.000) 0.000 3.118 ( 0.000 -0.000 0.000) 0.000 3.484 ( 0.000 -0.000 0.000) 0.000 4.151 ( 0.000 -0.000 0.000) 0.000 4.151 ( 0.000 -0.000 0.000) 0.000 4.151 ( 0.000 -0.000 0.000) 0.000 4.164 ( -0.000 0.000 -0.000) 0.000 4.164 ( -0.000 0.000 -0.000) 0.000 4.164 ( 0.000 -0.000 0.000) 0.000 4.222 ( 0.000 -0.000 0.000) 0.000 4.222 ( 0.000 -0.000 0.000) 0.000 4.268 ( 0.000 -0.000 0.000) 0.000 4.428 ( 0.000 0.000 0.000) 0.000 4.428 ( 0.000 -0.000 0.000) 0.000 4.428 ( 0.000 -0.000 0.000) 0.000 4.680 ( 0.000 -0.000 0.000) 0.000 4.680 ( 0.000 -0.000 0.000) 0.000 4.680 ( 0.000 -0.000 0.000) 0.000 4.726 ( 0.000 -0.000 0.000) 0.000 4.726 ( 0.000 -0.000 0.000) 0.000 4.726 ( 0.000 -0.000 0.000) 0.000 5.041 ( -0.000 0.000 -0.000) 0.000 5.041 ( 0.000 -0.000 0.000) 0.000 5.497 ( 0.000 -0.000 0.000) 0.000 5.983 ( 0.000 -0.000 0.000) 0.000 5.983 ( 0.000 -0.000 0.000) 0.000 5.983 ( 0.000 -0.000 0.000) 0.000 6.279 ( 0.000 -0.000 0.000) 0.000 6.279 ( 0.000 -0.000 0.000) 0.000 6.279 ( 0.000 -0.000 0.000) 0.000 6.374 ( 0.000 -0.000 0.000) 0.000 6.374 ( 0.000 -0.000 0.000) 0.000 6.374 ( 0.000 -0.000 0.000) 0.000 6.948 ( 0.000 -0.000 0.000) 0.000 7.165 ( 0.000 -0.000 0.000) 0.000 7.165 ( 0.000 -0.000 0.000) 0.000 7.165 ( 0.000 -0.000 0.000) 0.000 7.316 ( 0.000 -0.000 0.000) 0.000 7.316 ( 0.000 -0.000 0.000) 0.000 7.316 ( 0.000 -0.000 0.000) 0.000 7.382 ( 0.000 -0.000 0.000) 0.000 7.382 ( 0.000 -0.000 0.000) 0.000 7.382 ( 0.000 -0.000 0.000) 0.000 7.871 ( 0.000 -0.000 0.000) 0.000 7.871 ( 0.000 -0.000 0.000) 0.000 8.442 ( 0.000 -0.000 0.000) 0.000 8.442 ( 0.000 -0.000 0.000) 0.000 8.527 ( -0.000 0.000 -0.000) 0.000 8.527 ( 0.000 -0.000 0.000) 0.000 8.527 ( 0.000 -0.000 0.000) 0.000 8.599 ( -0.000 0.000 -0.000) 0.000 8.599 ( 0.000 -0.000 0.000) 0.000 8.599 ( 0.000 -0.000 0.000) 0.000 9.254 ( 0.000 -0.000 0.000) 0.000 9.280 ( -0.000 0.000 -0.000) 0.000 9.280 ( 0.000 -0.000 0.000) 0.000 9.280 ( 0.000 -0.000 0.000) 0.000 10.321 ( 0.000 -0.000 0.000) 0.000 10.321 ( 0.000 -0.000 0.000) 0.000 10.475 ( 0.000 -0.000 0.000) 0.000 10.475 ( 0.000 -0.000 0.000) 0.000 10.475 ( 0.000 -0.000 0.000) 0.000 11.770 ( 0.000 -0.000 0.000) 0.000 12.207 ( 0.000 -0.000 0.000) 0.000 12.207 ( 0.000 -0.000 0.000) 0.000 12.207 ( 0.000 -0.000 0.000) 0.000 13.792 ( 0.000 -0.000 0.000) 0.000 13.792 ( 0.000 -0.000 0.000) 0.000 13.792 ( 0.000 -0.000 0.000) 0.000 14.011 ( 0.000 -0.000 0.000) 0.000 14.011 ( 0.000 -0.000 0.000) 0.000 14.011 ( 0.000 -0.000 0.000) 0.000 14.297 ( 0.000 -0.000 0.000) 0.000 14.297 ( 0.000 -0.000 0.000) 0.000 15.610 ( 0.000 -0.000 0.000) 0.000 15.610 ( 0.000 -0.000 0.000) 0.000 15.610 ( 0.000 -0.000 0.000) 0.000 15.775 ( 0.000 -0.000 0.000) 0.000 16.380 ( 0.000 0.000 0.000) 0.000 16.380 ( 0.000 -0.000 0.000) 0.000 16.380 ( 0.000 -0.000 0.000) 0.000 17.435 ( -0.000 0.000 -0.000) 0.000 17.435 ( 0.000 -0.000 0.000) 0.000 17.435 ( 0.000 -0.000 0.000) 0.000 17.698 ( 0.000 -0.000 0.000) 0.000 17.844 ( 0.000 -0.000 0.000) 0.000 17.844 ( 0.000 -0.000 0.000) 0.000 17.864 ( 0.000 -0.000 0.000) 0.000 17.864 ( 0.000 -0.000 0.000) 0.000 17.864 ( 0.000 -0.000 0.000) 0.000 18.936 ( 0.000 -0.000 0.000) 0.000 18.936 ( 0.000 -0.000 0.000) 0.000 18.936 ( 0.000 -0.000 0.000) 0.000 19.451 ( 0.000 -0.000 0.000) 0.000 19.451 ( 0.000 -0.000 0.000) 0.000 19.702 ( 0.000 -0.000 0.000) 0.000 19.702 ( 0.000 -0.000 0.000) 0.000 19.702 ( 0.000 -0.000 0.000) 0.000 20.622 ( 0.000 -0.000 0.000) 0.000 =================== 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 3/25920 10.0 550.963 550.963 550.963 -0.000 0.000 0.000 3/25920 20.0 110.829 110.829 110.829 -0.000 0.000 0.000 3/25920 30.0 41.348 41.348 41.348 -0.000 0.000 0.000 3/25920 40.0 21.650 21.650 21.650 -0.000 0.000 0.000 3/25920 50.0 13.819 13.819 13.819 -0.000 0.000 0.000 3/25920 60.0 9.895 9.895 9.895 -0.000 0.000 0.000 3/25920 70.0 7.618 7.618 7.618 -0.000 0.000 0.000 3/25920 80.0 6.158 6.158 6.158 -0.000 0.000 0.000 3/25920 90.0 5.155 5.155 5.155 -0.000 0.000 0.000 3/25920 100.0 4.429 4.429 4.429 -0.000 0.000 0.000 3/25920 110.0 3.882 3.882 3.882 -0.000 0.000 0.000 3/25920 120.0 3.456 3.456 3.456 -0.000 0.000 0.000 3/25920 130.0 3.116 3.116 3.116 -0.000 0.000 0.000 3/25920 140.0 2.838 2.838 2.838 -0.000 0.000 0.000 3/25920 150.0 2.607 2.607 2.607 -0.000 0.000 0.000 3/25920 160.0 2.412 2.412 2.412 -0.000 0.000 0.000 3/25920 170.0 2.246 2.246 2.246 -0.000 0.000 0.000 3/25920 180.0 2.102 2.102 2.102 -0.000 0.000 0.000 3/25920 190.0 1.976 1.976 1.976 -0.000 0.000 0.000 3/25920 200.0 1.864 1.864 1.864 -0.000 0.000 0.000 3/25920 210.0 1.766 1.766 1.766 -0.000 0.000 0.000 3/25920 220.0 1.677 1.677 1.677 -0.000 0.000 0.000 3/25920 230.0 1.598 1.598 1.598 -0.000 0.000 0.000 3/25920 240.0 1.525 1.525 1.525 -0.000 0.000 0.000 3/25920 250.0 1.460 1.460 1.460 -0.000 0.000 0.000 3/25920 260.0 1.400 1.400 1.400 -0.000 0.000 0.000 3/25920 270.0 1.345 1.345 1.345 -0.000 0.000 0.000 3/25920 280.0 1.294 1.294 1.294 -0.000 0.000 0.000 3/25920 290.0 1.247 1.247 1.247 -0.000 0.000 0.000 3/25920 300.0 1.203 1.203 1.203 -0.000 0.000 0.000 3/25920 310.0 1.163 1.163 1.163 -0.000 0.000 0.000 3/25920 320.0 1.125 1.125 1.125 -0.000 0.000 0.000 3/25920 330.0 1.090 1.090 1.090 -0.000 0.000 0.000 3/25920 340.0 1.056 1.056 1.056 -0.000 0.000 0.000 3/25920 350.0 1.025 1.025 1.025 -0.000 0.000 0.000 3/25920 360.0 0.996 0.996 0.996 -0.000 0.000 0.000 3/25920 370.0 0.968 0.968 0.968 -0.000 0.000 0.000 3/25920 380.0 0.942 0.942 0.942 -0.000 0.000 0.000 3/25920 390.0 0.917 0.917 0.917 -0.000 0.000 0.000 3/25920 400.0 0.894 0.894 0.894 -0.000 0.000 0.000 3/25920 410.0 0.872 0.872 0.872 -0.000 0.000 0.000 3/25920 420.0 0.850 0.850 0.850 -0.000 0.000 0.000 3/25920 430.0 0.830 0.830 0.830 -0.000 0.000 0.000 3/25920 440.0 0.811 0.811 0.811 -0.000 0.000 0.000 3/25920 450.0 0.793 0.793 0.793 -0.000 0.000 0.000 3/25920 460.0 0.775 0.775 0.775 -0.000 0.000 0.000 3/25920 470.0 0.759 0.759 0.759 -0.000 0.000 0.000 3/25920 480.0 0.743 0.743 0.743 -0.000 0.000 0.000 3/25920 490.0 0.727 0.727 0.727 -0.000 0.000 0.000 3/25920 500.0 0.713 0.713 0.713 -0.000 0.000 0.000 3/25920 510.0 0.698 0.698 0.698 -0.000 0.000 0.000 3/25920 520.0 0.685 0.685 0.685 -0.000 0.000 0.000 3/25920 530.0 0.672 0.672 0.672 -0.000 0.000 0.000 3/25920 540.0 0.659 0.659 0.659 -0.000 0.000 0.000 3/25920 550.0 0.647 0.647 0.647 -0.000 0.000 0.000 3/25920 560.0 0.636 0.636 0.636 -0.000 0.000 0.000 3/25920 570.0 0.624 0.624 0.624 -0.000 0.000 0.000 3/25920 580.0 0.614 0.614 0.614 -0.000 0.000 0.000 3/25920 590.0 0.603 0.603 0.603 -0.000 0.000 0.000 3/25920 600.0 0.593 0.593 0.593 -0.000 0.000 0.000 3/25920 610.0 0.583 0.583 0.583 -0.000 0.000 0.000 3/25920 620.0 0.574 0.574 0.574 -0.000 0.000 0.000 3/25920 630.0 0.565 0.565 0.565 -0.000 0.000 0.000 3/25920 640.0 0.556 0.556 0.556 -0.000 0.000 0.000 3/25920 650.0 0.547 0.547 0.547 -0.000 0.000 0.000 3/25920 660.0 0.539 0.539 0.539 -0.000 0.000 0.000 3/25920 670.0 0.531 0.531 0.531 -0.000 0.000 0.000 3/25920 680.0 0.523 0.523 0.523 -0.000 0.000 0.000 3/25920 690.0 0.515 0.515 0.515 -0.000 0.000 0.000 3/25920 700.0 0.508 0.508 0.508 -0.000 0.000 0.000 3/25920 710.0 0.501 0.501 0.501 -0.000 0.000 0.000 3/25920 720.0 0.494 0.494 0.494 -0.000 0.000 0.000 3/25920 730.0 0.487 0.487 0.487 -0.000 0.000 0.000 3/25920 740.0 0.481 0.481 0.481 -0.000 0.000 0.000 3/25920 750.0 0.474 0.474 0.474 -0.000 0.000 0.000 3/25920 760.0 0.468 0.468 0.468 -0.000 0.000 0.000 3/25920 770.0 0.462 0.462 0.462 -0.000 0.000 0.000 3/25920 780.0 0.456 0.456 0.456 -0.000 0.000 0.000 3/25920 790.0 0.450 0.450 0.450 -0.000 0.000 0.000 3/25920 800.0 0.444 0.444 0.444 -0.000 0.000 0.000 3/25920 810.0 0.439 0.439 0.439 -0.000 0.000 0.000 3/25920 820.0 0.434 0.434 0.434 -0.000 0.000 0.000 3/25920 830.0 0.428 0.428 0.428 -0.000 0.000 0.000 3/25920 840.0 0.423 0.423 0.423 -0.000 0.000 0.000 3/25920 850.0 0.418 0.418 0.418 -0.000 0.000 0.000 3/25920 860.0 0.414 0.414 0.414 -0.000 0.000 0.000 3/25920 870.0 0.409 0.409 0.409 -0.000 0.000 0.000 3/25920 880.0 0.404 0.404 0.404 -0.000 0.000 0.000 3/25920 890.0 0.400 0.400 0.400 -0.000 0.000 0.000 3/25920 900.0 0.395 0.395 0.395 -0.000 0.000 0.000 3/25920 910.0 0.391 0.391 0.391 -0.000 0.000 0.000 3/25920 920.0 0.387 0.387 0.387 -0.000 0.000 0.000 3/25920 930.0 0.382 0.382 0.382 -0.000 0.000 0.000 3/25920 940.0 0.378 0.378 0.378 -0.000 0.000 0.000 3/25920 950.0 0.374 0.374 0.374 -0.000 0.000 0.000 3/25920 960.0 0.371 0.371 0.371 -0.000 0.000 0.000 3/25920 970.0 0.367 0.367 0.367 -0.000 0.000 0.000 3/25920 980.0 0.363 0.363 0.363 -0.000 0.000 0.000 3/25920 990.0 0.359 0.359 0.359 -0.000 0.000 0.000 3/25920 1000.0 0.356 0.356 0.356 -0.000 0.000 0.000 3/25920 Thermal conductivity related properties were written into "kappa-m666.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:49:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|