----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:41:04]------------------------- 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 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.782924220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.742615680000002 0.000000000000000 c 0.000000000000000 0.000000000000000 7.531956820000002 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 2 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 3 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 4 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 *5 O 0.12496027152170 0.95940098955333 0.26981080169489 15.999 *6 O 0.88791237335071 0.25000000000000 0.33616086591186 15.999 7 O 0.11208762664929 0.75000000000000 0.66383913408814 15.999 8 O 0.61208762664929 0.75000000000000 0.83616086591186 15.999 9 O 0.38791237335071 0.25000000000000 0.16383913408814 15.999 10 O 0.37503972847830 0.04059901044667 0.76981080169489 15.999 11 O 0.62496027152170 0.54059901044667 0.23018919830511 15.999 *12 O 0.55635073018586 0.25000000000000 0.50243460608934 15.999 *13 O 0.68305958462264 0.25000000000000 0.99824909186159 15.999 14 O 0.31694041537736 0.75000000000000 0.00175090813841 15.999 15 O 0.81694041537736 0.75000000000000 0.49824909186159 15.999 16 O 0.18305958462264 0.25000000000000 0.50175090813841 15.999 17 O 0.94364926981414 0.75000000000000 0.00243460608934 15.999 18 O 0.44364926981414 0.75000000000000 0.49756539391066 15.999 19 O 0.62496027152170 0.95940098955333 0.23018919830511 15.999 20 O 0.05635073018586 0.25000000000000 0.99756539391066 15.999 21 O 0.12496027152170 0.54059901044667 0.26981080169489 15.999 22 O 0.87503972847830 0.04059901044667 0.73018919830511 15.999 23 O 0.37503972847830 0.45940098955333 0.76981080169489 15.999 24 O 0.87503972847830 0.45940098955333 0.73018919830511 15.999 *25 Ge 0.13127321425641 0.75000000000000 0.13389707256111 72.640 26 Ge 0.63127321425641 0.75000000000000 0.36610292743889 72.640 27 Ge 0.36872678574359 0.25000000000000 0.63389707256111 72.640 28 Ge 0.86872678574359 0.25000000000000 0.86610292743889 72.640 *29 Nb 0.16124806932791 0.25000000000000 0.22746973615389 92.906 30 Nb 0.66124806932791 0.25000000000000 0.27253026384611 92.906 31 Nb 0.33875193067209 0.75000000000000 0.72746973615389 92.906 32 Nb 0.83875193067209 0.75000000000000 0.77253026384611 92.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.782924220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.742615680000002 0.000000000000000 c 0.000000000000000 0.000000000000000 7.531956820000002 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 1 2 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 2 3 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 3 4 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 4 *5 O 0.12496027152170 0.95940098955333 0.26981080169489 15.999 > 5 *6 O 0.88791237335071 0.25000000000000 0.33616086591186 15.999 > 6 7 O 0.11208762664929 0.75000000000000 0.66383913408814 15.999 > 7 8 O 0.61208762664929 0.75000000000000 0.83616086591186 15.999 > 8 9 O 0.38791237335071 0.25000000000000 0.16383913408814 15.999 > 9 10 O 0.37503972847830 0.04059901044667 0.76981080169489 15.999 > 10 11 O 0.62496027152170 0.54059901044667 0.23018919830511 15.999 > 11 *12 O 0.55635073018586 0.25000000000000 0.50243460608934 15.999 > 12 *13 O 0.68305958462264 0.25000000000000 0.99824909186159 15.999 > 13 14 O 0.31694041537736 0.75000000000000 0.00175090813841 15.999 > 14 15 O 0.81694041537736 0.75000000000000 0.49824909186159 15.999 > 15 16 O 0.18305958462264 0.25000000000000 0.50175090813841 15.999 > 16 17 O 0.94364926981414 0.75000000000000 0.00243460608934 15.999 > 17 18 O 0.44364926981414 0.75000000000000 0.49756539391066 15.999 > 18 19 O 0.62496027152170 0.95940098955333 0.23018919830511 15.999 > 19 20 O 0.05635073018586 0.25000000000000 0.99756539391066 15.999 > 20 21 O 0.12496027152170 0.54059901044667 0.26981080169489 15.999 > 21 22 O 0.87503972847830 0.04059901044667 0.73018919830511 15.999 > 22 23 O 0.37503972847830 0.45940098955333 0.76981080169489 15.999 > 23 24 O 0.87503972847830 0.45940098955333 0.73018919830511 15.999 > 24 *25 Ge 0.13127321425641 0.75000000000000 0.13389707256111 72.640 > 25 26 Ge 0.63127321425641 0.75000000000000 0.36610292743889 72.640 > 26 27 Ge 0.36872678574359 0.25000000000000 0.63389707256111 72.640 > 27 28 Ge 0.86872678574359 0.25000000000000 0.86610292743889 72.640 > 28 *29 Nb 0.16124806932791 0.25000000000000 0.22746973615389 92.906 > 29 30 Nb 0.66124806932791 0.25000000000000 0.27253026384611 92.906 > 30 31 Nb 0.33875193067209 0.75000000000000 0.72746973615389 92.906 > 31 32 Nb 0.83875193067209 0.75000000000000 0.77253026384611 92.906 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 7.782924220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.485231360000004 0.000000000000000 c 0.000000000000000 0.000000000000000 15.063913640000004 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 1 3 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 1 4 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 5 Li 0.00000000000000 0.25000000000000 0.25000000000000 6.941 > 2 6 Li 0.00000000000000 0.75000000000000 0.25000000000000 6.941 > 2 7 Li 0.00000000000000 0.25000000000000 0.75000000000000 6.941 > 2 8 Li 0.00000000000000 0.75000000000000 0.75000000000000 6.941 > 2 9 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 3 10 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 3 11 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 3 12 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 3 13 Li 0.50000000000000 0.25000000000000 0.00000000000000 6.941 > 4 14 Li 0.50000000000000 0.75000000000000 0.00000000000000 6.941 > 4 15 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 4 16 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 4 *17 O 0.12496027152170 0.47970049477666 0.13490540084745 15.999 > 5 18 O 0.12496027152170 0.97970049477666 0.13490540084745 15.999 > 5 19 O 0.12496027152170 0.47970049477666 0.63490540084745 15.999 > 5 20 O 0.12496027152170 0.97970049477666 0.63490540084745 15.999 > 5 *21 O 0.88791237335071 0.12500000000000 0.16808043295593 15.999 > 6 22 O 0.88791237335071 0.62500000000000 0.16808043295593 15.999 > 6 23 O 0.88791237335071 0.12500000000000 0.66808043295593 15.999 > 6 24 O 0.88791237335071 0.62500000000000 0.66808043295593 15.999 > 6 25 O 0.11208762664929 0.37500000000000 0.33191956704407 15.999 > 7 26 O 0.11208762664929 0.87500000000000 0.33191956704407 15.999 > 7 27 O 0.11208762664929 0.37500000000000 0.83191956704407 15.999 > 7 28 O 0.11208762664929 0.87500000000000 0.83191956704407 15.999 > 7 29 O 0.61208762664929 0.37500000000000 0.41808043295593 15.999 > 8 30 O 0.61208762664929 0.87500000000000 0.41808043295593 15.999 > 8 31 O 0.61208762664929 0.37500000000000 0.91808043295593 15.999 > 8 32 O 0.61208762664929 0.87500000000000 0.91808043295593 15.999 > 8 33 O 0.38791237335071 0.12500000000000 0.08191956704407 15.999 > 9 34 O 0.38791237335071 0.62500000000000 0.08191956704407 15.999 > 9 35 O 0.38791237335071 0.12500000000000 0.58191956704407 15.999 > 9 36 O 0.38791237335071 0.62500000000000 0.58191956704407 15.999 > 9 37 O 0.37503972847830 0.02029950522333 0.38490540084745 15.999 > 10 38 O 0.37503972847830 0.52029950522334 0.38490540084745 15.999 > 10 39 O 0.37503972847830 0.02029950522333 0.88490540084745 15.999 > 10 40 O 0.37503972847830 0.52029950522334 0.88490540084745 15.999 > 10 41 O 0.62496027152170 0.27029950522334 0.11509459915256 15.999 > 11 42 O 0.62496027152170 0.77029950522334 0.11509459915256 15.999 > 11 43 O 0.62496027152170 0.27029950522334 0.61509459915256 15.999 > 11 44 O 0.62496027152170 0.77029950522334 0.61509459915256 15.999 > 11 *45 O 0.55635073018586 0.12500000000000 0.25121730304467 15.999 > 12 46 O 0.55635073018586 0.62500000000000 0.25121730304467 15.999 > 12 47 O 0.55635073018586 0.12500000000000 0.75121730304467 15.999 > 12 48 O 0.55635073018586 0.62500000000000 0.75121730304467 15.999 > 12 *49 O 0.68305958462264 0.12500000000000 0.49912454593079 15.999 > 13 50 O 0.68305958462264 0.62500000000000 0.49912454593079 15.999 > 13 51 O 0.68305958462264 0.12500000000000 0.99912454593079 15.999 > 13 52 O 0.68305958462264 0.62500000000000 0.99912454593079 15.999 > 13 53 O 0.31694041537736 0.37500000000000 0.00087545406921 15.999 > 14 54 O 0.31694041537736 0.87500000000000 0.00087545406921 15.999 > 14 55 O 0.31694041537736 0.37500000000000 0.50087545406921 15.999 > 14 56 O 0.31694041537736 0.87500000000000 0.50087545406921 15.999 > 14 57 O 0.81694041537736 0.37500000000000 0.24912454593079 15.999 > 15 58 O 0.81694041537736 0.87500000000000 0.24912454593079 15.999 > 15 59 O 0.81694041537736 0.37500000000000 0.74912454593079 15.999 > 15 60 O 0.81694041537736 0.87500000000000 0.74912454593079 15.999 > 15 61 O 0.18305958462264 0.12500000000000 0.25087545406921 15.999 > 16 62 O 0.18305958462264 0.62500000000000 0.25087545406921 15.999 > 16 63 O 0.18305958462264 0.12500000000000 0.75087545406921 15.999 > 16 64 O 0.18305958462264 0.62500000000000 0.75087545406921 15.999 > 16 65 O 0.94364926981414 0.37500000000000 0.00121730304467 15.999 > 17 66 O 0.94364926981414 0.87500000000000 0.00121730304467 15.999 > 17 67 O 0.94364926981414 0.37500000000000 0.50121730304467 15.999 > 17 68 O 0.94364926981414 0.87500000000000 0.50121730304467 15.999 > 17 69 O 0.44364926981414 0.37500000000000 0.24878269695533 15.999 > 18 70 O 0.44364926981414 0.87500000000000 0.24878269695533 15.999 > 18 71 O 0.44364926981414 0.37500000000000 0.74878269695533 15.999 > 18 72 O 0.44364926981414 0.87500000000000 0.74878269695533 15.999 > 18 73 O 0.62496027152170 0.47970049477666 0.11509459915256 15.999 > 19 74 O 0.62496027152170 0.97970049477666 0.11509459915256 15.999 > 19 75 O 0.62496027152170 0.47970049477666 0.61509459915256 15.999 > 19 76 O 0.62496027152170 0.97970049477666 0.61509459915256 15.999 > 19 77 O 0.05635073018586 0.12500000000000 0.49878269695533 15.999 > 20 78 O 0.05635073018586 0.62500000000000 0.49878269695533 15.999 > 20 79 O 0.05635073018586 0.12500000000000 0.99878269695533 15.999 > 20 80 O 0.05635073018586 0.62500000000000 0.99878269695533 15.999 > 20 81 O 0.12496027152170 0.27029950522334 0.13490540084745 15.999 > 21 82 O 0.12496027152170 0.77029950522334 0.13490540084745 15.999 > 21 83 O 0.12496027152170 0.27029950522334 0.63490540084745 15.999 > 21 84 O 0.12496027152170 0.77029950522334 0.63490540084745 15.999 > 21 85 O 0.87503972847830 0.02029950522333 0.36509459915255 15.999 > 22 86 O 0.87503972847830 0.52029950522334 0.36509459915255 15.999 > 22 87 O 0.87503972847830 0.02029950522333 0.86509459915255 15.999 > 22 88 O 0.87503972847830 0.52029950522334 0.86509459915255 15.999 > 22 89 O 0.37503972847830 0.22970049477666 0.38490540084745 15.999 > 23 90 O 0.37503972847830 0.72970049477666 0.38490540084745 15.999 > 23 91 O 0.37503972847830 0.22970049477666 0.88490540084745 15.999 > 23 92 O 0.37503972847830 0.72970049477666 0.88490540084745 15.999 > 23 93 O 0.87503972847830 0.22970049477666 0.36509459915255 15.999 > 24 94 O 0.87503972847830 0.72970049477666 0.36509459915255 15.999 > 24 95 O 0.87503972847830 0.22970049477666 0.86509459915255 15.999 > 24 96 O 0.87503972847830 0.72970049477666 0.86509459915255 15.999 > 24 *97 Ge 0.13127321425641 0.37500000000000 0.06694853628055 72.640 > 25 98 Ge 0.13127321425641 0.87500000000000 0.06694853628055 72.640 > 25 99 Ge 0.13127321425641 0.37500000000000 0.56694853628055 72.640 > 25 100 Ge 0.13127321425641 0.87500000000000 0.56694853628055 72.640 > 25 101 Ge 0.63127321425641 0.37500000000000 0.18305146371945 72.640 > 26 102 Ge 0.63127321425641 0.87500000000000 0.18305146371945 72.640 > 26 103 Ge 0.63127321425641 0.37500000000000 0.68305146371945 72.640 > 26 104 Ge 0.63127321425641 0.87500000000000 0.68305146371945 72.640 > 26 105 Ge 0.36872678574359 0.12500000000000 0.31694853628055 72.640 > 27 106 Ge 0.36872678574359 0.62500000000000 0.31694853628055 72.640 > 27 107 Ge 0.36872678574359 0.12500000000000 0.81694853628055 72.640 > 27 108 Ge 0.36872678574359 0.62500000000000 0.81694853628055 72.640 > 27 109 Ge 0.86872678574359 0.12500000000000 0.43305146371945 72.640 > 28 110 Ge 0.86872678574359 0.62500000000000 0.43305146371945 72.640 > 28 111 Ge 0.86872678574359 0.12500000000000 0.93305146371945 72.640 > 28 112 Ge 0.86872678574359 0.62500000000000 0.93305146371945 72.640 > 28 *113 Nb 0.16124806932791 0.12500000000000 0.11373486807694 92.906 > 29 114 Nb 0.16124806932791 0.62500000000000 0.11373486807694 92.906 > 29 115 Nb 0.16124806932791 0.12500000000000 0.61373486807694 92.906 > 29 116 Nb 0.16124806932791 0.62500000000000 0.61373486807694 92.906 > 29 117 Nb 0.66124806932791 0.12500000000000 0.13626513192306 92.906 > 30 118 Nb 0.66124806932791 0.62500000000000 0.13626513192306 92.906 > 30 119 Nb 0.66124806932791 0.12500000000000 0.63626513192306 92.906 > 30 120 Nb 0.66124806932791 0.62500000000000 0.63626513192306 92.906 > 30 121 Nb 0.33875193067209 0.37500000000000 0.36373486807694 92.906 > 31 122 Nb 0.33875193067209 0.87500000000000 0.36373486807694 92.906 > 31 123 Nb 0.33875193067209 0.37500000000000 0.86373486807694 92.906 > 31 124 Nb 0.33875193067209 0.87500000000000 0.86373486807694 92.906 > 31 125 Nb 0.83875193067209 0.37500000000000 0.38626513192306 92.906 > 32 126 Nb 0.83875193067209 0.87500000000000 0.38626513192306 92.906 > 32 127 Nb 0.83875193067209 0.37500000000000 0.88626513192306 92.906 > 32 128 Nb 0.83875193067209 0.87500000000000 0.88626513192306 92.906 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3464076 0.0000000 0.0000000 0.0000000 4.1613544 0.0000000 0.0000000 0.0000000 3.8501379 -------------------------- Born effective charges -------------------------- 1 Li 1.2242026 -0.1516818 0.1073347 0.0894500 1.0350979 -0.2418699 -0.3476800 -0.2690854 1.2461726 2 Li 1.2242026 0.1516818 0.1073347 -0.0894500 1.0350979 0.2418699 -0.3476800 0.2690854 1.2461726 3 Li 1.2242026 -0.1516818 -0.1073347 0.0894500 1.0350979 0.2418699 0.3476800 0.2690854 1.2461726 4 Li 1.2242026 0.1516818 -0.1073347 -0.0894500 1.0350979 -0.2418699 0.3476800 -0.2690854 1.2461726 5 O -1.1998333 -0.1562391 0.0153563 -0.2808878 -4.0236405 -0.2178573 0.1406220 -0.6676590 -1.5937521 6 O -4.7627928 0.0000000 -0.3011412 0.0000000 -1.0066872 0.0000000 0.1986025 0.0000000 -0.9785122 7 O -4.7627928 0.0000000 -0.3011412 0.0000000 -1.0066872 0.0000000 0.1986025 0.0000000 -0.9785122 8 O -4.7627928 0.0000000 0.3011412 0.0000000 -1.0066872 0.0000000 -0.1986025 0.0000000 -0.9785122 9 O -4.7627928 0.0000000 0.3011412 0.0000000 -1.0066872 0.0000000 -0.1986025 0.0000000 -0.9785122 10 O -1.1998333 -0.1562391 -0.0153563 -0.2808878 -4.0236405 0.2178573 -0.1406220 0.6676590 -1.5937521 11 O -1.1998333 0.1562391 -0.0153563 0.2808878 -4.0236405 -0.2178573 -0.1406220 -0.6676590 -1.5937521 12 O -2.4120693 0.0000000 1.7482023 0.0000000 -1.2278653 0.0000000 1.2290350 0.0000000 -2.8128347 13 O -1.9073090 0.0000000 1.1256609 0.0000000 -1.4677427 0.0000000 0.5828860 0.0000000 -3.1769820 14 O -1.9073090 0.0000000 1.1256609 0.0000000 -1.4677427 0.0000000 0.5828860 0.0000000 -3.1769820 15 O -1.9073090 0.0000000 -1.1256609 0.0000000 -1.4677427 0.0000000 -0.5828860 0.0000000 -3.1769820 16 O -1.9073090 0.0000000 -1.1256609 0.0000000 -1.4677427 0.0000000 -0.5828860 0.0000000 -3.1769820 17 O -2.4120693 0.0000000 -1.7482023 0.0000000 -1.2278653 0.0000000 -1.2290350 0.0000000 -2.8128347 18 O -2.4120693 0.0000000 1.7482023 0.0000000 -1.2278653 0.0000000 1.2290350 0.0000000 -2.8128347 19 O -1.1998333 -0.1562391 -0.0153563 -0.2808878 -4.0236405 0.2178573 -0.1406220 0.6676590 -1.5937521 20 O -2.4120693 0.0000000 -1.7482023 0.0000000 -1.2278653 0.0000000 -1.2290350 0.0000000 -2.8128347 21 O -1.1998333 0.1562391 0.0153563 0.2808878 -4.0236405 0.2178573 0.1406220 0.6676590 -1.5937521 22 O -1.1998333 -0.1562391 0.0153563 -0.2808878 -4.0236405 -0.2178573 0.1406220 -0.6676590 -1.5937521 23 O -1.1998333 0.1562391 -0.0153563 0.2808878 -4.0236405 -0.2178573 -0.1406220 -0.6676590 -1.5937521 24 O -1.1998333 0.1562391 0.0153563 0.2808878 -4.0236405 0.2178573 0.1406220 0.6676590 -1.5937521 25 Ge 3.6419938 0.0000000 0.1663483 0.0000000 4.5980902 0.0000000 -0.2052035 0.0000000 3.9479800 26 Ge 3.6419938 0.0000000 -0.1663483 0.0000000 4.5980902 0.0000000 0.2052035 0.0000000 3.9479800 27 Ge 3.6419938 0.0000000 -0.1663483 0.0000000 4.5980902 0.0000000 0.2052035 0.0000000 3.9479800 28 Ge 3.6419938 0.0000000 0.1663483 0.0000000 4.5980902 0.0000000 -0.2052035 0.0000000 3.9479800 29 Nb 6.6156412 0.0000000 0.9013070 0.0000000 6.1163881 0.0000000 0.5170152 0.0000000 4.9616805 30 Nb 6.6156412 0.0000000 -0.9013070 0.0000000 6.1163881 0.0000000 -0.5170152 0.0000000 4.9616805 31 Nb 6.6156412 0.0000000 -0.9013070 0.0000000 6.1163881 0.0000000 -0.5170152 0.0000000 4.9616805 32 Nb 6.6156412 0.0000000 0.9013070 0.0000000 6.1163881 0.0000000 0.5170152 0.0000000 4.9616805 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2483 Number of blocks in projector: 2483 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 614 Use submatrix version of eigh solver. (1) Block: 500 / 614 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 614 / 614 (1) 102 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 414 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 414 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 347 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 347 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 347 Use standard eigh solver. Tree of FC basis block matrices: - (2483, 2440), data: False |-- (347, 340), data: True |-- (347, 340), data: True |-- (347, 340), data: True |-- (414, 410), data: True |-- (414, 410), data: True |-- (614, 600), data: False |-- (614, 12), data: (614, 26) @ (26, 12) |-- (114, 102), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 0.656 Solver_block: 200 / 480 - Time: 0.594 Solver_block: 300 / 480 - Time: 0.597 Solver_block: 400 / 480 - Time: 0.594 Solver_block: 480 / 480 - Time: 0.515 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.043 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zx) 0.00000000 (zx) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2483 Number of blocks in projector: 2483 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 614 Use submatrix version of eigh solver. (1) Block: 500 / 614 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 614 / 614 (1) 102 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 414 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 414 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 347 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 347 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 347 Use standard eigh solver. Tree of FC basis block matrices: - (2483, 2440), data: False |-- (347, 340), data: True |-- (347, 340), data: True |-- (347, 340), data: True |-- (414, 410), data: True |-- (414, 410), data: True |-- (614, 600), data: False |-- (614, 12), data: (614, 26) @ (26, 12) |-- (114, 102), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 21:41:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:41:26]------------------------- 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 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.782924220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.742615680000002 0.000000000000000 c 0.000000000000000 0.000000000000000 7.531956820000002 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 2 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 3 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 4 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 5 O 0.12496027152170 0.95940098955333 0.26981080169489 15.999 6 O 0.88791237335071 0.25000000000000 0.33616086591186 15.999 7 O 0.11208762664929 0.75000000000000 0.66383913408814 15.999 8 O 0.61208762664929 0.75000000000000 0.83616086591186 15.999 9 O 0.38791237335071 0.25000000000000 0.16383913408814 15.999 10 O 0.37503972847830 0.04059901044667 0.76981080169489 15.999 11 O 0.62496027152170 0.54059901044667 0.23018919830511 15.999 12 O 0.55635073018586 0.25000000000000 0.50243460608934 15.999 13 O 0.68305958462264 0.25000000000000 0.99824909186159 15.999 14 O 0.31694041537736 0.75000000000000 0.00175090813841 15.999 15 O 0.81694041537736 0.75000000000000 0.49824909186159 15.999 16 O 0.18305958462264 0.25000000000000 0.50175090813841 15.999 17 O 0.94364926981414 0.75000000000000 0.00243460608934 15.999 18 O 0.44364926981414 0.75000000000000 0.49756539391066 15.999 19 O 0.62496027152170 0.95940098955333 0.23018919830511 15.999 20 O 0.05635073018586 0.25000000000000 0.99756539391066 15.999 21 O 0.12496027152170 0.54059901044667 0.26981080169489 15.999 22 O 0.87503972847830 0.04059901044667 0.73018919830511 15.999 23 O 0.37503972847830 0.45940098955333 0.76981080169489 15.999 24 O 0.87503972847830 0.45940098955333 0.73018919830511 15.999 25 Ge 0.13127321425641 0.75000000000000 0.13389707256111 72.640 26 Ge 0.63127321425641 0.75000000000000 0.36610292743889 72.640 27 Ge 0.36872678574359 0.25000000000000 0.63389707256111 72.640 28 Ge 0.86872678574359 0.25000000000000 0.86610292743889 72.640 29 Nb 0.16124806932791 0.25000000000000 0.22746973615389 92.906 30 Nb 0.66124806932791 0.25000000000000 0.27253026384611 92.906 31 Nb 0.33875193067209 0.75000000000000 0.72746973615389 92.906 32 Nb 0.83875193067209 0.75000000000000 0.77253026384611 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.782924220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.485231360000004 0.000000000000000 c 0.000000000000000 0.000000000000000 15.063913640000004 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 1 3 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 1 4 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 5 Li 0.00000000000000 0.25000000000000 0.25000000000000 6.941 > 5 6 Li 0.00000000000000 0.75000000000000 0.25000000000000 6.941 > 5 7 Li 0.00000000000000 0.25000000000000 0.75000000000000 6.941 > 5 8 Li 0.00000000000000 0.75000000000000 0.75000000000000 6.941 > 5 9 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 9 10 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 9 11 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 9 12 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 9 13 Li 0.50000000000000 0.25000000000000 0.00000000000000 6.941 > 13 14 Li 0.50000000000000 0.75000000000000 0.00000000000000 6.941 > 13 15 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 13 16 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 13 17 O 0.12496027152170 0.47970049477666 0.13490540084745 15.999 > 17 18 O 0.12496027152170 0.97970049477666 0.13490540084745 15.999 > 17 19 O 0.12496027152170 0.47970049477666 0.63490540084745 15.999 > 17 20 O 0.12496027152170 0.97970049477666 0.63490540084745 15.999 > 17 21 O 0.88791237335071 0.12500000000000 0.16808043295593 15.999 > 21 22 O 0.88791237335071 0.62500000000000 0.16808043295593 15.999 > 21 23 O 0.88791237335071 0.12500000000000 0.66808043295593 15.999 > 21 24 O 0.88791237335071 0.62500000000000 0.66808043295593 15.999 > 21 25 O 0.11208762664929 0.37500000000000 0.33191956704407 15.999 > 25 26 O 0.11208762664929 0.87500000000000 0.33191956704407 15.999 > 25 27 O 0.11208762664929 0.37500000000000 0.83191956704407 15.999 > 25 28 O 0.11208762664929 0.87500000000000 0.83191956704407 15.999 > 25 29 O 0.61208762664929 0.37500000000000 0.41808043295593 15.999 > 29 30 O 0.61208762664929 0.87500000000000 0.41808043295593 15.999 > 29 31 O 0.61208762664929 0.37500000000000 0.91808043295593 15.999 > 29 32 O 0.61208762664929 0.87500000000000 0.91808043295593 15.999 > 29 33 O 0.38791237335071 0.12500000000000 0.08191956704407 15.999 > 33 34 O 0.38791237335071 0.62500000000000 0.08191956704407 15.999 > 33 35 O 0.38791237335071 0.12500000000000 0.58191956704407 15.999 > 33 36 O 0.38791237335071 0.62500000000000 0.58191956704407 15.999 > 33 37 O 0.37503972847830 0.02029950522333 0.38490540084745 15.999 > 37 38 O 0.37503972847830 0.52029950522334 0.38490540084745 15.999 > 37 39 O 0.37503972847830 0.02029950522333 0.88490540084745 15.999 > 37 40 O 0.37503972847830 0.52029950522334 0.88490540084745 15.999 > 37 41 O 0.62496027152170 0.27029950522334 0.11509459915256 15.999 > 41 42 O 0.62496027152170 0.77029950522334 0.11509459915256 15.999 > 41 43 O 0.62496027152170 0.27029950522334 0.61509459915256 15.999 > 41 44 O 0.62496027152170 0.77029950522334 0.61509459915256 15.999 > 41 45 O 0.55635073018586 0.12500000000000 0.25121730304467 15.999 > 45 46 O 0.55635073018586 0.62500000000000 0.25121730304467 15.999 > 45 47 O 0.55635073018586 0.12500000000000 0.75121730304467 15.999 > 45 48 O 0.55635073018586 0.62500000000000 0.75121730304467 15.999 > 45 49 O 0.68305958462264 0.12500000000000 0.49912454593079 15.999 > 49 50 O 0.68305958462264 0.62500000000000 0.49912454593079 15.999 > 49 51 O 0.68305958462264 0.12500000000000 0.99912454593079 15.999 > 49 52 O 0.68305958462264 0.62500000000000 0.99912454593079 15.999 > 49 53 O 0.31694041537736 0.37500000000000 0.00087545406921 15.999 > 53 54 O 0.31694041537736 0.87500000000000 0.00087545406921 15.999 > 53 55 O 0.31694041537736 0.37500000000000 0.50087545406921 15.999 > 53 56 O 0.31694041537736 0.87500000000000 0.50087545406921 15.999 > 53 57 O 0.81694041537736 0.37500000000000 0.24912454593079 15.999 > 57 58 O 0.81694041537736 0.87500000000000 0.24912454593079 15.999 > 57 59 O 0.81694041537736 0.37500000000000 0.74912454593079 15.999 > 57 60 O 0.81694041537736 0.87500000000000 0.74912454593079 15.999 > 57 61 O 0.18305958462264 0.12500000000000 0.25087545406921 15.999 > 61 62 O 0.18305958462264 0.62500000000000 0.25087545406921 15.999 > 61 63 O 0.18305958462264 0.12500000000000 0.75087545406921 15.999 > 61 64 O 0.18305958462264 0.62500000000000 0.75087545406921 15.999 > 61 65 O 0.94364926981414 0.37500000000000 0.00121730304467 15.999 > 65 66 O 0.94364926981414 0.87500000000000 0.00121730304467 15.999 > 65 67 O 0.94364926981414 0.37500000000000 0.50121730304467 15.999 > 65 68 O 0.94364926981414 0.87500000000000 0.50121730304467 15.999 > 65 69 O 0.44364926981414 0.37500000000000 0.24878269695533 15.999 > 69 70 O 0.44364926981414 0.87500000000000 0.24878269695533 15.999 > 69 71 O 0.44364926981414 0.37500000000000 0.74878269695533 15.999 > 69 72 O 0.44364926981414 0.87500000000000 0.74878269695533 15.999 > 69 73 O 0.62496027152170 0.47970049477666 0.11509459915256 15.999 > 73 74 O 0.62496027152170 0.97970049477666 0.11509459915256 15.999 > 73 75 O 0.62496027152170 0.47970049477666 0.61509459915256 15.999 > 73 76 O 0.62496027152170 0.97970049477666 0.61509459915256 15.999 > 73 77 O 0.05635073018586 0.12500000000000 0.49878269695533 15.999 > 77 78 O 0.05635073018586 0.62500000000000 0.49878269695533 15.999 > 77 79 O 0.05635073018586 0.12500000000000 0.99878269695533 15.999 > 77 80 O 0.05635073018586 0.62500000000000 0.99878269695533 15.999 > 77 81 O 0.12496027152170 0.27029950522334 0.13490540084745 15.999 > 81 82 O 0.12496027152170 0.77029950522334 0.13490540084745 15.999 > 81 83 O 0.12496027152170 0.27029950522334 0.63490540084745 15.999 > 81 84 O 0.12496027152170 0.77029950522334 0.63490540084745 15.999 > 81 85 O 0.87503972847830 0.02029950522333 0.36509459915255 15.999 > 85 86 O 0.87503972847830 0.52029950522334 0.36509459915255 15.999 > 85 87 O 0.87503972847830 0.02029950522333 0.86509459915255 15.999 > 85 88 O 0.87503972847830 0.52029950522334 0.86509459915255 15.999 > 85 89 O 0.37503972847830 0.22970049477666 0.38490540084745 15.999 > 89 90 O 0.37503972847830 0.72970049477666 0.38490540084745 15.999 > 89 91 O 0.37503972847830 0.22970049477666 0.88490540084745 15.999 > 89 92 O 0.37503972847830 0.72970049477666 0.88490540084745 15.999 > 89 93 O 0.87503972847830 0.22970049477666 0.36509459915255 15.999 > 93 94 O 0.87503972847830 0.72970049477666 0.36509459915255 15.999 > 93 95 O 0.87503972847830 0.22970049477666 0.86509459915255 15.999 > 93 96 O 0.87503972847830 0.72970049477666 0.86509459915255 15.999 > 93 97 Ge 0.13127321425641 0.37500000000000 0.06694853628055 72.640 > 97 98 Ge 0.13127321425641 0.87500000000000 0.06694853628055 72.640 > 97 99 Ge 0.13127321425641 0.37500000000000 0.56694853628055 72.640 > 97 100 Ge 0.13127321425641 0.87500000000000 0.56694853628055 72.640 > 97 101 Ge 0.63127321425641 0.37500000000000 0.18305146371945 72.640 > 101 102 Ge 0.63127321425641 0.87500000000000 0.18305146371945 72.640 > 101 103 Ge 0.63127321425641 0.37500000000000 0.68305146371945 72.640 > 101 104 Ge 0.63127321425641 0.87500000000000 0.68305146371945 72.640 > 101 105 Ge 0.36872678574359 0.12500000000000 0.31694853628055 72.640 > 105 106 Ge 0.36872678574359 0.62500000000000 0.31694853628055 72.640 > 105 107 Ge 0.36872678574359 0.12500000000000 0.81694853628055 72.640 > 105 108 Ge 0.36872678574359 0.62500000000000 0.81694853628055 72.640 > 105 109 Ge 0.86872678574359 0.12500000000000 0.43305146371945 72.640 > 109 110 Ge 0.86872678574359 0.62500000000000 0.43305146371945 72.640 > 109 111 Ge 0.86872678574359 0.12500000000000 0.93305146371945 72.640 > 109 112 Ge 0.86872678574359 0.62500000000000 0.93305146371945 72.640 > 109 113 Nb 0.16124806932791 0.12500000000000 0.11373486807694 92.906 > 113 114 Nb 0.16124806932791 0.62500000000000 0.11373486807694 92.906 > 113 115 Nb 0.16124806932791 0.12500000000000 0.61373486807694 92.906 > 113 116 Nb 0.16124806932791 0.62500000000000 0.61373486807694 92.906 > 113 117 Nb 0.66124806932791 0.12500000000000 0.13626513192306 92.906 > 117 118 Nb 0.66124806932791 0.62500000000000 0.13626513192306 92.906 > 117 119 Nb 0.66124806932791 0.12500000000000 0.63626513192306 92.906 > 117 120 Nb 0.66124806932791 0.62500000000000 0.63626513192306 92.906 > 117 121 Nb 0.33875193067209 0.37500000000000 0.36373486807694 92.906 > 121 122 Nb 0.33875193067209 0.87500000000000 0.36373486807694 92.906 > 121 123 Nb 0.33875193067209 0.37500000000000 0.86373486807694 92.906 > 121 124 Nb 0.33875193067209 0.87500000000000 0.86373486807694 92.906 > 121 125 Nb 0.83875193067209 0.37500000000000 0.38626513192306 92.906 > 125 126 Nb 0.83875193067209 0.87500000000000 0.38626513192306 92.906 > 125 127 Nb 0.83875193067209 0.37500000000000 0.88626513192306 92.906 > 125 128 Nb 0.83875193067209 0.87500000000000 0.88626513192306 92.906 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3464076 0.0000000 0.0000000 0.0000000 4.1613544 0.0000000 0.0000000 0.0000000 3.8501379 -------------------------- Born effective charges -------------------------- 1 Li 1.2242026 -0.1516818 0.1073347 0.0894500 1.0350979 -0.2418699 -0.3476800 -0.2690854 1.2461726 2 Li 1.2242026 0.1516818 0.1073347 -0.0894500 1.0350979 0.2418699 -0.3476800 0.2690854 1.2461726 3 Li 1.2242026 -0.1516818 -0.1073347 0.0894500 1.0350979 0.2418699 0.3476800 0.2690854 1.2461726 4 Li 1.2242026 0.1516818 -0.1073347 -0.0894500 1.0350979 -0.2418699 0.3476800 -0.2690854 1.2461726 5 O -1.1998333 -0.1562391 0.0153563 -0.2808878 -4.0236405 -0.2178573 0.1406220 -0.6676590 -1.5937521 6 O -4.7627928 0.0000000 -0.3011412 0.0000000 -1.0066872 0.0000000 0.1986025 0.0000000 -0.9785122 7 O -4.7627928 0.0000000 -0.3011412 0.0000000 -1.0066872 0.0000000 0.1986025 0.0000000 -0.9785122 8 O -4.7627928 0.0000000 0.3011412 0.0000000 -1.0066872 0.0000000 -0.1986025 0.0000000 -0.9785122 9 O -4.7627928 0.0000000 0.3011412 0.0000000 -1.0066872 0.0000000 -0.1986025 0.0000000 -0.9785122 10 O -1.1998333 -0.1562391 -0.0153563 -0.2808878 -4.0236405 0.2178573 -0.1406220 0.6676590 -1.5937521 11 O -1.1998333 0.1562391 -0.0153563 0.2808878 -4.0236405 -0.2178573 -0.1406220 -0.6676590 -1.5937521 12 O -2.4120693 0.0000000 1.7482023 0.0000000 -1.2278653 0.0000000 1.2290350 0.0000000 -2.8128347 13 O -1.9073090 0.0000000 1.1256609 0.0000000 -1.4677427 0.0000000 0.5828860 0.0000000 -3.1769820 14 O -1.9073090 0.0000000 1.1256609 0.0000000 -1.4677427 0.0000000 0.5828860 0.0000000 -3.1769820 15 O -1.9073090 0.0000000 -1.1256609 0.0000000 -1.4677427 0.0000000 -0.5828860 0.0000000 -3.1769820 16 O -1.9073090 0.0000000 -1.1256609 0.0000000 -1.4677427 0.0000000 -0.5828860 0.0000000 -3.1769820 17 O -2.4120693 0.0000000 -1.7482023 0.0000000 -1.2278653 0.0000000 -1.2290350 0.0000000 -2.8128347 18 O -2.4120693 0.0000000 1.7482023 0.0000000 -1.2278653 0.0000000 1.2290350 0.0000000 -2.8128347 19 O -1.1998333 -0.1562391 -0.0153563 -0.2808878 -4.0236405 0.2178573 -0.1406220 0.6676590 -1.5937521 20 O -2.4120693 0.0000000 -1.7482023 0.0000000 -1.2278653 0.0000000 -1.2290350 0.0000000 -2.8128347 21 O -1.1998333 0.1562391 0.0153563 0.2808878 -4.0236405 0.2178573 0.1406220 0.6676590 -1.5937521 22 O -1.1998333 -0.1562391 0.0153563 -0.2808878 -4.0236405 -0.2178573 0.1406220 -0.6676590 -1.5937521 23 O -1.1998333 0.1562391 -0.0153563 0.2808878 -4.0236405 -0.2178573 -0.1406220 -0.6676590 -1.5937521 24 O -1.1998333 0.1562391 0.0153563 0.2808878 -4.0236405 0.2178573 0.1406220 0.6676590 -1.5937521 25 Ge 3.6419938 0.0000000 0.1663483 0.0000000 4.5980902 0.0000000 -0.2052035 0.0000000 3.9479800 26 Ge 3.6419938 0.0000000 -0.1663483 0.0000000 4.5980902 0.0000000 0.2052035 0.0000000 3.9479800 27 Ge 3.6419938 0.0000000 -0.1663483 0.0000000 4.5980902 0.0000000 0.2052035 0.0000000 3.9479800 28 Ge 3.6419938 0.0000000 0.1663483 0.0000000 4.5980902 0.0000000 -0.2052035 0.0000000 3.9479800 29 Nb 6.6156412 0.0000000 0.9013070 0.0000000 6.1163881 0.0000000 0.5170152 0.0000000 4.9616805 30 Nb 6.6156412 0.0000000 -0.9013070 0.0000000 6.1163881 0.0000000 -0.5170152 0.0000000 4.9616805 31 Nb 6.6156412 0.0000000 -0.9013070 0.0000000 6.1163881 0.0000000 -0.5170152 0.0000000 4.9616805 32 Nb 6.6156412 0.0000000 0.9013070 0.0000000 6.1163881 0.0000000 0.5170152 0.0000000 4.9616805 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 45, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000008 (xxx) -0.00000008 (xxx) -0.00000008 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000003 (zx) -0.00000003 (zx) 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 21:41:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:41:54]------------------------- 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 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.782924220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.742615680000002 0.000000000000000 c 0.000000000000000 0.000000000000000 7.531956820000002 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 2 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 3 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 4 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 5 O 0.12496027152170 0.95940098955333 0.26981080169489 15.999 6 O 0.88791237335071 0.25000000000000 0.33616086591186 15.999 7 O 0.11208762664929 0.75000000000000 0.66383913408814 15.999 8 O 0.61208762664929 0.75000000000000 0.83616086591186 15.999 9 O 0.38791237335071 0.25000000000000 0.16383913408814 15.999 10 O 0.37503972847830 0.04059901044667 0.76981080169489 15.999 11 O 0.62496027152170 0.54059901044667 0.23018919830511 15.999 12 O 0.55635073018586 0.25000000000000 0.50243460608934 15.999 13 O 0.68305958462264 0.25000000000000 0.99824909186159 15.999 14 O 0.31694041537736 0.75000000000000 0.00175090813841 15.999 15 O 0.81694041537736 0.75000000000000 0.49824909186159 15.999 16 O 0.18305958462264 0.25000000000000 0.50175090813841 15.999 17 O 0.94364926981414 0.75000000000000 0.00243460608934 15.999 18 O 0.44364926981414 0.75000000000000 0.49756539391066 15.999 19 O 0.62496027152170 0.95940098955333 0.23018919830511 15.999 20 O 0.05635073018586 0.25000000000000 0.99756539391066 15.999 21 O 0.12496027152170 0.54059901044667 0.26981080169489 15.999 22 O 0.87503972847830 0.04059901044667 0.73018919830511 15.999 23 O 0.37503972847830 0.45940098955333 0.76981080169489 15.999 24 O 0.87503972847830 0.45940098955333 0.73018919830511 15.999 25 Ge 0.13127321425641 0.75000000000000 0.13389707256111 72.640 26 Ge 0.63127321425641 0.75000000000000 0.36610292743889 72.640 27 Ge 0.36872678574359 0.25000000000000 0.63389707256111 72.640 28 Ge 0.86872678574359 0.25000000000000 0.86610292743889 72.640 29 Nb 0.16124806932791 0.25000000000000 0.22746973615389 92.906 30 Nb 0.66124806932791 0.25000000000000 0.27253026384611 92.906 31 Nb 0.33875193067209 0.75000000000000 0.72746973615389 92.906 32 Nb 0.83875193067209 0.75000000000000 0.77253026384611 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.782924220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.485231360000004 0.000000000000000 c 0.000000000000000 0.000000000000000 15.063913640000004 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 1 3 Li 0.00000000000000 0.00000000000000 0.75000000000000 6.941 > 1 4 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 1 5 Li 0.00000000000000 0.25000000000000 0.25000000000000 6.941 > 5 6 Li 0.00000000000000 0.75000000000000 0.25000000000000 6.941 > 5 7 Li 0.00000000000000 0.25000000000000 0.75000000000000 6.941 > 5 8 Li 0.00000000000000 0.75000000000000 0.75000000000000 6.941 > 5 9 Li 0.50000000000000 0.00000000000000 0.00000000000000 6.941 > 9 10 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 9 11 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 9 12 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 9 13 Li 0.50000000000000 0.25000000000000 0.00000000000000 6.941 > 13 14 Li 0.50000000000000 0.75000000000000 0.00000000000000 6.941 > 13 15 Li 0.50000000000000 0.25000000000000 0.50000000000000 6.941 > 13 16 Li 0.50000000000000 0.75000000000000 0.50000000000000 6.941 > 13 17 O 0.12496027152170 0.47970049477666 0.13490540084745 15.999 > 17 18 O 0.12496027152170 0.97970049477666 0.13490540084745 15.999 > 17 19 O 0.12496027152170 0.47970049477666 0.63490540084745 15.999 > 17 20 O 0.12496027152170 0.97970049477666 0.63490540084745 15.999 > 17 21 O 0.88791237335071 0.12500000000000 0.16808043295593 15.999 > 21 22 O 0.88791237335071 0.62500000000000 0.16808043295593 15.999 > 21 23 O 0.88791237335071 0.12500000000000 0.66808043295593 15.999 > 21 24 O 0.88791237335071 0.62500000000000 0.66808043295593 15.999 > 21 25 O 0.11208762664929 0.37500000000000 0.33191956704407 15.999 > 25 26 O 0.11208762664929 0.87500000000000 0.33191956704407 15.999 > 25 27 O 0.11208762664929 0.37500000000000 0.83191956704407 15.999 > 25 28 O 0.11208762664929 0.87500000000000 0.83191956704407 15.999 > 25 29 O 0.61208762664929 0.37500000000000 0.41808043295593 15.999 > 29 30 O 0.61208762664929 0.87500000000000 0.41808043295593 15.999 > 29 31 O 0.61208762664929 0.37500000000000 0.91808043295593 15.999 > 29 32 O 0.61208762664929 0.87500000000000 0.91808043295593 15.999 > 29 33 O 0.38791237335071 0.12500000000000 0.08191956704407 15.999 > 33 34 O 0.38791237335071 0.62500000000000 0.08191956704407 15.999 > 33 35 O 0.38791237335071 0.12500000000000 0.58191956704407 15.999 > 33 36 O 0.38791237335071 0.62500000000000 0.58191956704407 15.999 > 33 37 O 0.37503972847830 0.02029950522333 0.38490540084745 15.999 > 37 38 O 0.37503972847830 0.52029950522334 0.38490540084745 15.999 > 37 39 O 0.37503972847830 0.02029950522333 0.88490540084745 15.999 > 37 40 O 0.37503972847830 0.52029950522334 0.88490540084745 15.999 > 37 41 O 0.62496027152170 0.27029950522334 0.11509459915256 15.999 > 41 42 O 0.62496027152170 0.77029950522334 0.11509459915256 15.999 > 41 43 O 0.62496027152170 0.27029950522334 0.61509459915256 15.999 > 41 44 O 0.62496027152170 0.77029950522334 0.61509459915256 15.999 > 41 45 O 0.55635073018586 0.12500000000000 0.25121730304467 15.999 > 45 46 O 0.55635073018586 0.62500000000000 0.25121730304467 15.999 > 45 47 O 0.55635073018586 0.12500000000000 0.75121730304467 15.999 > 45 48 O 0.55635073018586 0.62500000000000 0.75121730304467 15.999 > 45 49 O 0.68305958462264 0.12500000000000 0.49912454593079 15.999 > 49 50 O 0.68305958462264 0.62500000000000 0.49912454593079 15.999 > 49 51 O 0.68305958462264 0.12500000000000 0.99912454593079 15.999 > 49 52 O 0.68305958462264 0.62500000000000 0.99912454593079 15.999 > 49 53 O 0.31694041537736 0.37500000000000 0.00087545406921 15.999 > 53 54 O 0.31694041537736 0.87500000000000 0.00087545406921 15.999 > 53 55 O 0.31694041537736 0.37500000000000 0.50087545406921 15.999 > 53 56 O 0.31694041537736 0.87500000000000 0.50087545406921 15.999 > 53 57 O 0.81694041537736 0.37500000000000 0.24912454593079 15.999 > 57 58 O 0.81694041537736 0.87500000000000 0.24912454593079 15.999 > 57 59 O 0.81694041537736 0.37500000000000 0.74912454593079 15.999 > 57 60 O 0.81694041537736 0.87500000000000 0.74912454593079 15.999 > 57 61 O 0.18305958462264 0.12500000000000 0.25087545406921 15.999 > 61 62 O 0.18305958462264 0.62500000000000 0.25087545406921 15.999 > 61 63 O 0.18305958462264 0.12500000000000 0.75087545406921 15.999 > 61 64 O 0.18305958462264 0.62500000000000 0.75087545406921 15.999 > 61 65 O 0.94364926981414 0.37500000000000 0.00121730304467 15.999 > 65 66 O 0.94364926981414 0.87500000000000 0.00121730304467 15.999 > 65 67 O 0.94364926981414 0.37500000000000 0.50121730304467 15.999 > 65 68 O 0.94364926981414 0.87500000000000 0.50121730304467 15.999 > 65 69 O 0.44364926981414 0.37500000000000 0.24878269695533 15.999 > 69 70 O 0.44364926981414 0.87500000000000 0.24878269695533 15.999 > 69 71 O 0.44364926981414 0.37500000000000 0.74878269695533 15.999 > 69 72 O 0.44364926981414 0.87500000000000 0.74878269695533 15.999 > 69 73 O 0.62496027152170 0.47970049477666 0.11509459915256 15.999 > 73 74 O 0.62496027152170 0.97970049477666 0.11509459915256 15.999 > 73 75 O 0.62496027152170 0.47970049477666 0.61509459915256 15.999 > 73 76 O 0.62496027152170 0.97970049477666 0.61509459915256 15.999 > 73 77 O 0.05635073018586 0.12500000000000 0.49878269695533 15.999 > 77 78 O 0.05635073018586 0.62500000000000 0.49878269695533 15.999 > 77 79 O 0.05635073018586 0.12500000000000 0.99878269695533 15.999 > 77 80 O 0.05635073018586 0.62500000000000 0.99878269695533 15.999 > 77 81 O 0.12496027152170 0.27029950522334 0.13490540084745 15.999 > 81 82 O 0.12496027152170 0.77029950522334 0.13490540084745 15.999 > 81 83 O 0.12496027152170 0.27029950522334 0.63490540084745 15.999 > 81 84 O 0.12496027152170 0.77029950522334 0.63490540084745 15.999 > 81 85 O 0.87503972847830 0.02029950522333 0.36509459915255 15.999 > 85 86 O 0.87503972847830 0.52029950522334 0.36509459915255 15.999 > 85 87 O 0.87503972847830 0.02029950522333 0.86509459915255 15.999 > 85 88 O 0.87503972847830 0.52029950522334 0.86509459915255 15.999 > 85 89 O 0.37503972847830 0.22970049477666 0.38490540084745 15.999 > 89 90 O 0.37503972847830 0.72970049477666 0.38490540084745 15.999 > 89 91 O 0.37503972847830 0.22970049477666 0.88490540084745 15.999 > 89 92 O 0.37503972847830 0.72970049477666 0.88490540084745 15.999 > 89 93 O 0.87503972847830 0.22970049477666 0.36509459915255 15.999 > 93 94 O 0.87503972847830 0.72970049477666 0.36509459915255 15.999 > 93 95 O 0.87503972847830 0.22970049477666 0.86509459915255 15.999 > 93 96 O 0.87503972847830 0.72970049477666 0.86509459915255 15.999 > 93 97 Ge 0.13127321425641 0.37500000000000 0.06694853628055 72.640 > 97 98 Ge 0.13127321425641 0.87500000000000 0.06694853628055 72.640 > 97 99 Ge 0.13127321425641 0.37500000000000 0.56694853628055 72.640 > 97 100 Ge 0.13127321425641 0.87500000000000 0.56694853628055 72.640 > 97 101 Ge 0.63127321425641 0.37500000000000 0.18305146371945 72.640 > 101 102 Ge 0.63127321425641 0.87500000000000 0.18305146371945 72.640 > 101 103 Ge 0.63127321425641 0.37500000000000 0.68305146371945 72.640 > 101 104 Ge 0.63127321425641 0.87500000000000 0.68305146371945 72.640 > 101 105 Ge 0.36872678574359 0.12500000000000 0.31694853628055 72.640 > 105 106 Ge 0.36872678574359 0.62500000000000 0.31694853628055 72.640 > 105 107 Ge 0.36872678574359 0.12500000000000 0.81694853628055 72.640 > 105 108 Ge 0.36872678574359 0.62500000000000 0.81694853628055 72.640 > 105 109 Ge 0.86872678574359 0.12500000000000 0.43305146371945 72.640 > 109 110 Ge 0.86872678574359 0.62500000000000 0.43305146371945 72.640 > 109 111 Ge 0.86872678574359 0.12500000000000 0.93305146371945 72.640 > 109 112 Ge 0.86872678574359 0.62500000000000 0.93305146371945 72.640 > 109 113 Nb 0.16124806932791 0.12500000000000 0.11373486807694 92.906 > 113 114 Nb 0.16124806932791 0.62500000000000 0.11373486807694 92.906 > 113 115 Nb 0.16124806932791 0.12500000000000 0.61373486807694 92.906 > 113 116 Nb 0.16124806932791 0.62500000000000 0.61373486807694 92.906 > 113 117 Nb 0.66124806932791 0.12500000000000 0.13626513192306 92.906 > 117 118 Nb 0.66124806932791 0.62500000000000 0.13626513192306 92.906 > 117 119 Nb 0.66124806932791 0.12500000000000 0.63626513192306 92.906 > 117 120 Nb 0.66124806932791 0.62500000000000 0.63626513192306 92.906 > 117 121 Nb 0.33875193067209 0.37500000000000 0.36373486807694 92.906 > 121 122 Nb 0.33875193067209 0.87500000000000 0.36373486807694 92.906 > 121 123 Nb 0.33875193067209 0.37500000000000 0.86373486807694 92.906 > 121 124 Nb 0.33875193067209 0.87500000000000 0.86373486807694 92.906 > 121 125 Nb 0.83875193067209 0.37500000000000 0.38626513192306 92.906 > 125 126 Nb 0.83875193067209 0.87500000000000 0.38626513192306 92.906 > 125 127 Nb 0.83875193067209 0.37500000000000 0.88626513192306 92.906 > 125 128 Nb 0.83875193067209 0.87500000000000 0.88626513192306 92.906 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3464076 0.0000000 0.0000000 0.0000000 4.1613544 0.0000000 0.0000000 0.0000000 3.8501379 -------------------------- Born effective charges -------------------------- 1 Li 1.2242026 -0.1516818 0.1073347 0.0894500 1.0350979 -0.2418699 -0.3476800 -0.2690854 1.2461726 2 Li 1.2242026 0.1516818 0.1073347 -0.0894500 1.0350979 0.2418699 -0.3476800 0.2690854 1.2461726 3 Li 1.2242026 -0.1516818 -0.1073347 0.0894500 1.0350979 0.2418699 0.3476800 0.2690854 1.2461726 4 Li 1.2242026 0.1516818 -0.1073347 -0.0894500 1.0350979 -0.2418699 0.3476800 -0.2690854 1.2461726 5 O -1.1998333 -0.1562391 0.0153563 -0.2808878 -4.0236405 -0.2178573 0.1406220 -0.6676590 -1.5937521 6 O -4.7627928 0.0000000 -0.3011412 0.0000000 -1.0066872 0.0000000 0.1986025 0.0000000 -0.9785122 7 O -4.7627928 0.0000000 -0.3011412 0.0000000 -1.0066872 0.0000000 0.1986025 0.0000000 -0.9785122 8 O -4.7627928 0.0000000 0.3011412 0.0000000 -1.0066872 0.0000000 -0.1986025 0.0000000 -0.9785122 9 O -4.7627928 0.0000000 0.3011412 0.0000000 -1.0066872 0.0000000 -0.1986025 0.0000000 -0.9785122 10 O -1.1998333 -0.1562391 -0.0153563 -0.2808878 -4.0236405 0.2178573 -0.1406220 0.6676590 -1.5937521 11 O -1.1998333 0.1562391 -0.0153563 0.2808878 -4.0236405 -0.2178573 -0.1406220 -0.6676590 -1.5937521 12 O -2.4120693 0.0000000 1.7482023 0.0000000 -1.2278653 0.0000000 1.2290350 0.0000000 -2.8128347 13 O -1.9073090 0.0000000 1.1256609 0.0000000 -1.4677427 0.0000000 0.5828860 0.0000000 -3.1769820 14 O -1.9073090 0.0000000 1.1256609 0.0000000 -1.4677427 0.0000000 0.5828860 0.0000000 -3.1769820 15 O -1.9073090 0.0000000 -1.1256609 0.0000000 -1.4677427 0.0000000 -0.5828860 0.0000000 -3.1769820 16 O -1.9073090 0.0000000 -1.1256609 0.0000000 -1.4677427 0.0000000 -0.5828860 0.0000000 -3.1769820 17 O -2.4120693 0.0000000 -1.7482023 0.0000000 -1.2278653 0.0000000 -1.2290350 0.0000000 -2.8128347 18 O -2.4120693 0.0000000 1.7482023 0.0000000 -1.2278653 0.0000000 1.2290350 0.0000000 -2.8128347 19 O -1.1998333 -0.1562391 -0.0153563 -0.2808878 -4.0236405 0.2178573 -0.1406220 0.6676590 -1.5937521 20 O -2.4120693 0.0000000 -1.7482023 0.0000000 -1.2278653 0.0000000 -1.2290350 0.0000000 -2.8128347 21 O -1.1998333 0.1562391 0.0153563 0.2808878 -4.0236405 0.2178573 0.1406220 0.6676590 -1.5937521 22 O -1.1998333 -0.1562391 0.0153563 -0.2808878 -4.0236405 -0.2178573 0.1406220 -0.6676590 -1.5937521 23 O -1.1998333 0.1562391 -0.0153563 0.2808878 -4.0236405 -0.2178573 -0.1406220 -0.6676590 -1.5937521 24 O -1.1998333 0.1562391 0.0153563 0.2808878 -4.0236405 0.2178573 0.1406220 0.6676590 -1.5937521 25 Ge 3.6419938 0.0000000 0.1663483 0.0000000 4.5980902 0.0000000 -0.2052035 0.0000000 3.9479800 26 Ge 3.6419938 0.0000000 -0.1663483 0.0000000 4.5980902 0.0000000 0.2052035 0.0000000 3.9479800 27 Ge 3.6419938 0.0000000 -0.1663483 0.0000000 4.5980902 0.0000000 0.2052035 0.0000000 3.9479800 28 Ge 3.6419938 0.0000000 0.1663483 0.0000000 4.5980902 0.0000000 -0.2052035 0.0000000 3.9479800 29 Nb 6.6156412 0.0000000 0.9013070 0.0000000 6.1163881 0.0000000 0.5170152 0.0000000 4.9616805 30 Nb 6.6156412 0.0000000 -0.9013070 0.0000000 6.1163881 0.0000000 -0.5170152 0.0000000 4.9616805 31 Nb 6.6156412 0.0000000 -0.9013070 0.0000000 6.1163881 0.0000000 -0.5170152 0.0000000 4.9616805 32 Nb 6.6156412 0.0000000 0.9013070 0.0000000 6.1163881 0.0000000 0.5170152 0.0000000 4.9616805 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000008 (xxx) -0.00000008 (xxx) -0.00000008 (xxx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 7 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.57, Number of G-points: 299, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/64) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 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 1.636 ( 0.000 0.000 0.000) 0.000 2.026 ( 0.000 0.000 0.000) 0.000 2.752 ( 0.000 0.000 0.000) 0.000 2.912 ( 0.000 0.000 0.000) 0.000 3.013 ( 0.000 0.000 0.000) 0.000 3.206 ( 0.000 0.000 0.000) 0.000 3.376 ( 0.000 0.000 0.000) 0.000 3.480 ( 0.000 0.000 0.000) 0.000 3.591 ( 0.000 0.000 0.000) 0.000 3.646 ( 0.000 0.000 0.000) 0.000 3.870 ( 0.000 0.000 0.000) 0.000 4.132 ( 0.000 0.000 0.000) 0.000 4.489 ( 0.000 0.000 0.000) 0.000 4.644 ( 0.000 0.000 0.000) 0.000 4.680 ( 0.000 0.000 0.000) 0.000 4.727 ( 0.000 0.000 0.000) 0.000 4.751 ( 0.000 0.000 0.000) 0.000 5.310 ( 0.000 0.000 0.000) 0.000 5.319 ( 0.000 0.000 0.000) 0.000 5.433 ( 0.000 0.000 0.000) 0.000 5.611 ( 0.000 0.000 0.000) 0.000 5.672 ( 0.000 0.000 0.000) 0.000 5.720 ( 0.000 0.000 0.000) 0.000 5.771 ( 0.000 0.000 0.000) 0.000 5.856 ( 0.000 0.000 0.000) 0.000 6.024 ( 0.000 0.000 0.000) 0.000 6.573 ( 0.000 0.000 0.000) 0.000 6.774 ( 0.000 0.000 0.000) 0.000 6.894 ( 0.000 0.000 0.000) 0.000 6.902 ( 0.000 0.000 0.000) 0.000 6.935 ( 0.000 0.000 0.000) 0.000 7.169 ( 0.000 0.000 0.000) 0.000 7.354 ( 0.000 0.000 0.000) 0.000 7.391 ( 0.000 0.000 0.000) 0.000 7.501 ( 0.000 0.000 0.000) 0.000 7.605 ( 0.000 0.000 0.000) 0.000 7.674 ( 0.000 0.000 0.000) 0.000 7.725 ( 0.000 0.000 0.000) 0.000 7.999 ( 0.000 0.000 0.000) 0.000 8.028 ( 0.000 0.000 0.000) 0.000 8.160 ( 0.000 0.000 0.000) 0.000 8.351 ( 0.000 0.000 0.000) 0.000 8.601 ( 0.000 0.000 0.000) 0.000 8.982 ( 0.000 0.000 0.000) 0.000 9.421 ( 0.000 0.000 0.000) 0.000 9.577 ( 0.000 0.000 0.000) 0.000 9.879 ( 0.000 0.000 0.000) 0.000 9.985 ( 0.000 0.000 0.000) 0.000 10.415 ( 0.000 0.000 0.000) 0.000 10.479 ( 0.000 0.000 0.000) 0.000 11.035 ( 0.000 0.000 0.000) 0.000 11.063 ( 0.000 0.000 0.000) 0.000 11.106 ( 0.000 0.000 0.000) 0.000 11.289 ( 0.000 0.000 0.000) 0.000 11.587 ( 0.000 0.000 0.000) 0.000 12.034 ( 0.000 0.000 0.000) 0.000 12.084 ( 0.000 0.000 0.000) 0.000 12.464 ( 0.000 0.000 0.000) 0.000 12.587 ( 0.000 0.000 0.000) 0.000 12.728 ( 0.000 0.000 0.000) 0.000 13.042 ( 0.000 0.000 0.000) 0.000 13.070 ( 0.000 0.000 0.000) 0.000 13.152 ( 0.000 0.000 0.000) 0.000 13.368 ( 0.000 0.000 0.000) 0.000 13.534 ( 0.000 0.000 0.000) 0.000 13.534 ( 0.000 0.000 0.000) 0.000 13.880 ( 0.000 0.000 0.000) 0.000 14.179 ( 0.000 0.000 0.000) 0.000 14.189 ( 0.000 0.000 0.000) 0.000 14.279 ( 0.000 0.000 0.000) 0.000 14.358 ( 0.000 0.000 0.000) 0.000 14.624 ( 0.000 0.000 0.000) 0.000 15.717 ( 0.000 0.000 0.000) 0.000 20.026 ( 0.000 0.000 0.000) 0.000 20.186 ( 0.000 0.000 0.000) 0.000 20.839 ( 0.000 0.000 0.000) 0.000 21.741 ( 0.000 0.000 0.000) 0.000 21.745 ( 0.000 0.000 0.000) 0.000 21.904 ( 0.000 0.000 0.000) 0.000 21.921 ( 0.000 0.000 0.000) 0.000 21.945 ( 0.000 0.000 0.000) 0.000 21.964 ( 0.000 0.000 0.000) 0.000 22.248 ( 0.000 0.000 0.000) 0.000 22.460 ( 0.000 0.000 0.000) 0.000 22.791 ( 0.000 0.000 0.000) 0.000 23.443 ( 0.000 0.000 0.000) 0.000 25.557 ( 0.000 0.000 0.000) 0.000 26.019 ( 0.000 0.000 0.000) 0.000 26.022 ( 0.000 0.000 0.000) 0.000 26.769 ( 0.000 0.000 0.000) 0.000 26.816 ( 0.000 0.000 0.000) 0.000 27.780 ( 0.000 0.000 0.000) 0.000 27.991 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/64) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 28.374 0.000 0.000) 28.374 0.749 ( 34.749 0.000 0.000) 34.749 1.187 ( 54.105 0.000 0.000) 54.105 1.805 ( 14.414 0.000 0.000) 14.414 2.046 ( 0.953 0.000 0.000) 0.953 2.710 ( -2.899 0.000 0.000) 2.899 2.944 ( 1.368 0.000 0.000) 1.368 2.949 ( -5.419 0.000 0.000) 5.419 3.214 ( -3.956 0.000 0.000) 3.956 3.318 ( -1.352 0.000 0.000) 1.352 3.369 ( -16.040 0.000 0.000) 16.040 3.412 ( -5.016 0.000 0.000) 5.016 3.538 ( -4.702 0.000 0.000) 4.702 4.031 ( -6.581 0.000 0.000) 6.581 4.097 ( 11.294 0.000 0.000) 11.294 4.490 ( -0.134 0.000 0.000) 0.134 4.642 ( -6.506 0.000 0.000) 6.506 4.680 ( 5.995 0.000 0.000) 5.995 4.746 ( -2.618 0.000 0.000) 2.618 4.888 ( 15.450 0.000 0.000) 15.450 5.071 ( -12.999 0.000 0.000) 12.999 5.288 ( -2.407 0.000 0.000) 2.407 5.470 ( -13.118 0.000 0.000) 13.118 5.676 ( 4.269 0.000 0.000) 4.269 5.715 ( 2.999 0.000 0.000) 2.999 5.733 ( 1.221 0.000 0.000) 1.221 5.842 ( 5.997 0.000 0.000) 5.997 5.858 ( 0.416 0.000 0.000) 0.416 6.082 ( 10.750 0.000 0.000) 10.750 6.467 ( -25.063 0.000 0.000) 25.063 6.523 ( -4.491 0.000 0.000) 4.491 6.735 ( -3.656 0.000 0.000) 3.656 6.918 ( 0.946 0.000 0.000) 0.946 6.991 ( -16.863 0.000 0.000) 16.863 7.146 ( -2.045 0.000 0.000) 2.045 7.158 ( 4.419 0.000 0.000) 4.419 7.458 ( -4.032 0.000 0.000) 4.032 7.547 ( -8.430 0.000 0.000) 8.430 7.644 ( -4.076 0.000 0.000) 4.076 7.942 ( 12.254 0.000 0.000) 12.254 8.024 ( -11.856 0.000 0.000) 11.856 8.083 ( 9.732 0.000 0.000) 9.732 8.136 ( 9.367 0.000 0.000) 9.367 8.330 ( -1.756 0.000 0.000) 1.756 8.633 ( 5.734 0.000 0.000) 5.734 9.184 ( 16.828 0.000 0.000) 16.828 9.509 ( -5.466 0.000 0.000) 5.466 9.529 ( 9.287 0.000 0.000) 9.287 9.932 ( 4.233 0.000 0.000) 4.233 9.934 ( -3.542 0.000 0.000) 3.542 10.182 ( 7.567 0.000 0.000) 7.567 10.398 ( -7.378 0.000 0.000) 7.378 10.502 ( 6.359 0.000 0.000) 6.359 10.822 ( -13.251 0.000 0.000) 13.251 11.099 ( 5.310 0.000 0.000) 5.310 11.272 ( 6.344 0.000 0.000) 6.344 11.354 ( 6.033 0.000 0.000) 6.033 11.614 ( 2.365 0.000 0.000) 2.365 12.015 ( -5.885 0.000 0.000) 5.885 12.073 ( 1.860 0.000 0.000) 1.860 12.474 ( 0.840 0.000 0.000) 0.840 12.580 ( -0.679 0.000 0.000) 0.679 12.772 ( 4.106 0.000 0.000) 4.106 12.863 ( -12.413 0.000 0.000) 12.413 13.002 ( -3.696 0.000 0.000) 3.696 13.060 ( -5.542 0.000 0.000) 5.542 13.466 ( -6.011 0.000 0.000) 6.011 13.643 ( 1.300 0.000 0.000) 1.300 13.649 ( -1.834 0.000 0.000) 1.834 13.678 ( 10.437 0.000 0.000) 10.437 14.204 ( 1.281 0.000 0.000) 1.281 14.287 ( 0.561 0.000 0.000) 0.561 14.389 ( -1.966 0.000 0.000) 1.966 14.499 ( 14.451 0.000 0.000) 14.451 14.579 ( -4.143 0.000 0.000) 4.143 15.647 ( -6.407 0.000 0.000) 6.407 20.186 ( 13.677 0.000 0.000) 13.677 20.853 ( 1.072 0.000 0.000) 1.072 21.682 ( -4.317 0.000 0.000) 4.317 21.716 ( -2.648 0.000 0.000) 2.648 21.902 ( -0.145 0.000 0.000) 0.145 21.917 ( -0.313 0.000 0.000) 0.313 21.948 ( 0.226 0.000 0.000) 0.226 21.963 ( -0.048 0.000 0.000) 0.048 22.212 ( 7.681 0.000 0.000) 7.681 22.460 ( 0.009 0.000 0.000) 0.009 22.809 ( 2.073 0.000 0.000) 2.073 23.419 ( -2.385 0.000 0.000) 2.385 25.513 ( 0.819 0.000 0.000) 0.819 25.560 ( 0.275 0.000 0.000) 0.275 26.027 ( 0.437 0.000 0.000) 0.437 26.191 ( -4.364 0.000 0.000) 4.364 26.888 ( 5.828 0.000 0.000) 5.828 27.552 ( -0.619 0.000 0.000) 0.619 27.653 ( -10.401 0.000 0.000) 10.401 27.967 ( -3.041 0.000 0.000) 3.041 ======================= Grid point 2 (3/64) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 25.507 0.000 0.000) 25.507 1.481 ( 33.336 0.000 0.000) 33.336 1.985 ( -7.516 0.000 0.000) 7.516 2.188 ( 18.905 0.000 0.000) 18.905 2.190 ( 32.238 0.000 0.000) 32.238 2.666 ( -0.863 0.000 0.000) 0.863 2.820 ( -5.724 0.000 0.000) 5.724 2.848 ( -10.308 0.000 0.000) 10.308 2.982 ( -14.582 0.000 0.000) 14.582 3.063 ( -11.783 0.000 0.000) 11.783 3.334 ( -1.196 0.000 0.000) 1.196 3.353 ( 1.528 0.000 0.000) 1.528 3.532 ( 9.763 0.000 0.000) 9.763 3.991 ( 4.444 0.000 0.000) 4.444 4.247 ( 1.224 0.000 0.000) 1.224 4.430 ( -7.338 0.000 0.000) 7.338 4.535 ( -1.359 0.000 0.000) 1.359 4.668 ( -3.628 0.000 0.000) 3.628 4.823 ( -10.382 0.000 0.000) 10.382 4.896 ( 14.073 0.000 0.000) 14.073 5.052 ( -23.064 0.000 0.000) 23.064 5.280 ( 19.812 0.000 0.000) 19.812 5.287 ( 2.593 0.000 0.000) 2.593 5.596 ( -7.810 0.000 0.000) 7.810 5.715 ( -7.808 0.000 0.000) 7.808 5.774 ( 2.807 0.000 0.000) 2.807 5.803 ( -10.960 0.000 0.000) 10.960 6.001 ( 8.528 0.000 0.000) 8.528 6.011 ( -8.109 0.000 0.000) 8.109 6.378 ( -4.590 0.000 0.000) 4.590 6.495 ( 19.053 0.000 0.000) 19.053 6.621 ( -6.540 0.000 0.000) 6.540 6.627 ( -14.438 0.000 0.000) 14.438 6.945 ( 2.075 0.000 0.000) 2.075 7.083 ( -3.752 0.000 0.000) 3.752 7.234 ( 2.403 0.000 0.000) 2.403 7.309 ( -10.868 0.000 0.000) 10.868 7.385 ( -6.205 0.000 0.000) 6.205 7.545 ( -3.502 0.000 0.000) 3.502 7.727 ( -13.258 0.000 0.000) 13.258 8.056 ( 4.093 0.000 0.000) 4.093 8.241 ( -2.670 0.000 0.000) 2.670 8.364 ( 7.288 0.000 0.000) 7.288 8.382 ( 11.056 0.000 0.000) 11.056 8.850 ( 13.124 0.000 0.000) 13.124 9.360 ( -8.614 0.000 0.000) 8.614 9.608 ( 20.495 0.000 0.000) 20.495 9.753 ( 8.973 0.000 0.000) 8.973 9.929 ( 6.468 0.000 0.000) 6.468 10.017 ( 2.282 0.000 0.000) 2.282 10.182 ( -11.933 0.000 0.000) 11.933 10.352 ( 7.453 0.000 0.000) 7.453 10.522 ( -14.710 0.000 0.000) 14.710 10.590 ( 0.061 0.000 0.000) 0.061 11.227 ( 5.857 0.000 0.000) 5.857 11.352 ( 1.170 0.000 0.000) 1.170 11.536 ( 10.409 0.000 0.000) 10.409 11.677 ( 3.158 0.000 0.000) 3.158 11.877 ( -5.696 0.000 0.000) 5.696 12.046 ( -6.132 0.000 0.000) 6.132 12.498 ( 1.386 0.000 0.000) 1.386 12.559 ( -1.211 0.000 0.000) 1.211 12.692 ( -1.621 0.000 0.000) 1.621 12.900 ( 7.695 0.000 0.000) 7.695 12.905 ( -5.506 0.000 0.000) 5.506 12.978 ( -0.843 0.000 0.000) 0.843 13.297 ( -9.256 0.000 0.000) 9.256 13.319 ( -14.484 0.000 0.000) 14.484 13.910 ( 10.545 0.000 0.000) 10.545 13.960 ( 13.983 0.000 0.000) 13.983 14.239 ( 1.839 0.000 0.000) 1.839 14.284 ( -6.359 0.000 0.000) 6.359 14.293 ( -0.236 0.000 0.000) 0.236 14.448 ( -7.963 0.000 0.000) 7.963 14.849 ( 16.371 0.000 0.000) 16.371 15.455 ( -11.172 0.000 0.000) 11.172 20.526 ( 15.854 0.000 0.000) 15.854 20.866 ( -0.516 0.000 0.000) 0.516 21.596 ( -3.091 0.000 0.000) 3.091 21.640 ( -4.009 0.000 0.000) 4.009 21.900 ( -0.028 0.000 0.000) 0.028 21.909 ( -0.396 0.000 0.000) 0.396 21.953 ( 0.258 0.000 0.000) 0.258 21.962 ( -0.112 0.000 0.000) 0.112 22.374 ( 5.979 0.000 0.000) 5.979 22.460 ( -0.110 0.000 0.000) 0.110 22.911 ( 8.098 0.000 0.000) 8.098 23.326 ( -6.661 0.000 0.000) 6.661 25.535 ( 1.149 0.000 0.000) 1.149 25.564 ( -0.004 0.000 0.000) 0.004 26.038 ( 0.522 0.000 0.000) 0.522 26.100 ( -3.452 0.000 0.000) 3.452 27.026 ( 6.545 0.000 0.000) 6.545 27.397 ( -12.121 0.000 0.000) 12.121 27.568 ( 2.925 0.000 0.000) 2.925 27.853 ( -7.241 0.000 0.000) 7.241 ======================= Grid point 3 (4/64) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( -19.244 0.000 0.000) 19.244 1.688 ( 19.244 0.000 0.000) 19.244 2.143 ( -26.313 0.000 0.000) 26.313 2.143 ( 26.313 0.000 0.000) 26.313 2.579 ( -14.936 0.000 0.000) 14.936 2.579 ( 14.936 0.000 0.000) 14.936 2.738 ( -0.194 0.000 0.000) 0.194 2.738 ( 0.194 0.000 0.000) 0.194 2.863 ( -7.961 0.000 0.000) 7.961 2.863 ( 7.961 0.000 0.000) 7.961 3.350 ( -1.465 0.000 0.000) 1.465 3.350 ( 1.465 0.000 0.000) 1.465 4.004 ( -26.068 0.000 0.000) 26.068 4.004 ( 26.068 0.000 0.000) 26.068 4.186 ( -11.988 0.000 0.000) 11.988 4.186 ( 11.988 0.000 0.000) 11.988 4.603 ( -5.773 0.000 0.000) 5.773 4.603 ( 5.773 0.000 0.000) 5.773 4.692 ( -4.799 0.000 0.000) 4.799 4.692 ( 4.799 0.000 0.000) 4.799 5.281 ( -21.597 0.000 0.000) 21.597 5.281 ( 21.597 0.000 0.000) 21.597 5.415 ( -8.203 0.000 0.000) 8.203 5.415 ( 8.203 0.000 0.000) 8.203 5.644 ( -11.098 0.000 0.000) 11.098 5.644 ( 11.098 0.000 0.000) 11.098 5.879 ( -7.667 0.000 0.000) 7.667 5.879 ( 7.667 0.000 0.000) 7.667 6.197 ( -9.491 0.000 0.000) 9.491 6.197 ( 9.491 0.000 0.000) 9.491 6.499 ( -2.706 0.000 0.000) 2.706 6.499 ( 2.706 0.000 0.000) 2.706 6.939 ( -16.911 0.000 0.000) 16.911 6.939 ( 16.911 0.000 0.000) 16.911 7.024 ( -7.232 0.000 0.000) 7.232 7.024 ( 7.232 0.000 0.000) 7.232 7.287 ( -3.123 0.000 0.000) 3.123 7.287 ( 3.123 0.000 0.000) 3.123 7.542 ( -3.821 0.000 0.000) 3.821 7.542 ( 3.821 0.000 0.000) 3.821 8.153 ( -4.716 0.000 0.000) 4.716 8.153 ( 4.716 0.000 0.000) 4.716 8.479 ( -1.626 0.000 0.000) 1.626 8.479 ( 1.626 0.000 0.000) 1.626 9.134 ( -12.394 0.000 0.000) 12.394 9.134 ( 12.394 0.000 0.000) 12.394 9.932 ( -10.233 0.000 0.000) 10.233 9.932 ( 10.233 0.000 0.000) 10.233 9.955 ( -9.713 0.000 0.000) 9.713 9.955 ( 9.713 0.000 0.000) 9.713 10.197 ( -15.203 0.000 0.000) 15.203 10.197 ( 15.203 0.000 0.000) 15.203 10.501 ( -6.696 0.000 0.000) 6.696 10.501 ( 6.696 0.000 0.000) 6.696 11.328 ( -3.223 0.000 0.000) 3.223 11.328 ( 3.223 0.000 0.000) 3.223 11.720 ( -1.612 0.000 0.000) 1.612 11.720 ( 1.612 0.000 0.000) 1.612 11.852 ( -7.459 0.000 0.000) 7.459 11.852 ( 7.459 0.000 0.000) 7.459 12.530 ( -1.484 0.000 0.000) 1.484 12.530 ( 1.484 0.000 0.000) 1.484 12.767 ( -6.473 0.000 0.000) 6.473 12.767 ( 6.473 0.000 0.000) 6.473 13.062 ( -8.593 0.000 0.000) 8.593 13.062 ( 8.593 0.000 0.000) 8.593 13.090 ( -9.658 0.000 0.000) 9.658 13.090 ( 9.658 0.000 0.000) 9.658 14.113 ( -7.806 0.000 0.000) 7.806 14.113 ( 7.806 0.000 0.000) 7.806 14.244 ( -10.535 0.000 0.000) 10.535 14.244 ( 10.535 0.000 0.000) 10.535 14.275 ( -1.382 0.000 0.000) 1.382 14.275 ( 1.382 0.000 0.000) 1.382 15.180 ( -14.339 0.000 0.000) 14.339 15.180 ( 14.339 0.000 0.000) 14.339 20.789 ( -7.741 0.000 0.000) 7.741 20.789 ( 7.741 0.000 0.000) 7.741 21.574 ( -1.352 0.000 0.000) 1.352 21.574 ( 1.352 0.000 0.000) 1.352 21.902 ( -0.226 0.000 0.000) 0.226 21.902 ( 0.226 0.000 0.000) 0.226 21.958 ( -0.192 0.000 0.000) 0.192 21.958 ( 0.192 0.000 0.000) 0.192 22.448 ( -1.441 0.000 0.000) 1.441 22.448 ( 1.441 0.000 0.000) 1.441 23.132 ( -10.971 0.000 0.000) 10.971 23.132 ( 10.971 0.000 0.000) 10.971 25.557 ( -0.725 0.000 0.000) 0.725 25.557 ( 0.725 0.000 0.000) 0.725 26.053 ( -1.126 0.000 0.000) 1.126 26.053 ( 1.126 0.000 0.000) 1.126 27.176 ( -8.225 0.000 0.000) 8.225 27.176 ( 8.225 0.000 0.000) 8.225 27.686 ( -7.518 0.000 0.000) 7.518 27.686 ( 7.518 0.000 0.000) 7.518 ======================= Grid point 7 (5/64) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 0.000 27.243 0.000) 27.243 0.702 ( 0.000 34.047 0.000) 34.047 1.512 ( 0.000 67.159 0.000) 67.159 1.949 ( 0.000 22.548 0.000) 22.548 2.285 ( 0.000 21.289 0.000) 21.289 2.862 ( 0.000 -4.322 0.000) 4.322 3.163 ( 0.000 31.654 0.000) 31.654 3.298 ( 0.000 24.484 0.000) 24.484 3.329 ( 0.000 5.205 0.000) 5.205 3.472 ( 0.000 8.634 0.000) 8.634 3.585 ( 0.000 -5.168 0.000) 5.168 3.602 ( 0.000 3.255 0.000) 3.255 3.638 ( 0.000 2.767 0.000) 2.767 3.743 ( 0.000 -0.548 0.000) 0.548 4.103 ( 0.000 -2.201 0.000) 2.201 4.491 ( 0.000 1.557 0.000) 1.557 4.639 ( 0.000 -0.739 0.000) 0.739 4.728 ( 0.000 -2.329 0.000) 2.329 4.762 ( 0.000 3.682 0.000) 3.682 4.800 ( 0.000 9.650 0.000) 9.650 5.315 ( 0.000 -0.129 0.000) 0.129 5.322 ( 0.000 1.108 0.000) 1.108 5.364 ( 0.000 -6.005 0.000) 6.005 5.545 ( 0.000 -5.383 0.000) 5.383 5.606 ( 0.000 -6.936 0.000) 6.936 5.776 ( 0.000 4.009 0.000) 4.009 5.790 ( 0.000 1.584 0.000) 1.584 5.830 ( 0.000 -5.619 0.000) 5.619 6.328 ( 0.000 17.018 0.000) 17.018 6.341 ( 0.000 -17.505 0.000) 17.505 6.609 ( 0.000 -15.020 0.000) 15.020 6.620 ( 0.000 -14.799 0.000) 14.799 6.933 ( 0.000 -6.685 0.000) 6.685 7.113 ( 0.000 -2.604 0.000) 2.604 7.253 ( 0.000 -2.973 0.000) 2.973 7.427 ( 0.000 -7.044 0.000) 7.044 7.438 ( 0.000 12.190 0.000) 12.190 7.597 ( 0.000 4.731 0.000) 4.731 7.737 ( 0.000 0.707 0.000) 0.707 7.848 ( 0.000 15.301 0.000) 15.301 7.923 ( 0.000 18.031 0.000) 18.031 8.008 ( 0.000 1.124 0.000) 1.124 8.009 ( 0.000 -3.460 0.000) 3.460 8.564 ( 0.000 -3.096 0.000) 3.096 8.566 ( 0.000 12.112 0.000) 12.112 8.919 ( 0.000 -4.999 0.000) 4.999 9.396 ( 0.000 -2.362 0.000) 2.362 9.572 ( 0.000 4.910 0.000) 4.910 9.607 ( 0.000 3.043 0.000) 3.043 9.867 ( 0.000 -1.482 0.000) 1.482 10.250 ( 0.000 -11.777 0.000) 11.777 10.413 ( 0.000 -7.617 0.000) 7.617 10.631 ( 0.000 0.044 0.000) 0.044 11.035 ( 0.000 -3.986 0.000) 3.986 11.047 ( 0.000 -6.244 0.000) 6.244 11.090 ( 0.000 5.119 0.000) 5.119 11.283 ( 0.000 0.542 0.000) 0.542 11.602 ( 0.000 1.344 0.000) 1.344 12.013 ( 0.000 -2.112 0.000) 2.112 12.064 ( 0.000 -3.735 0.000) 3.735 12.581 ( 0.000 10.412 0.000) 10.412 12.626 ( 0.000 -3.135 0.000) 3.135 12.919 ( 0.000 -25.237 0.000) 25.237 13.022 ( 0.000 -5.735 0.000) 5.735 13.109 ( 0.000 3.141 0.000) 3.141 13.164 ( 0.000 0.925 0.000) 0.925 13.694 ( 0.000 -11.796 0.000) 11.796 13.750 ( 0.000 17.120 0.000) 17.120 13.821 ( 0.000 8.443 0.000) 8.443 14.151 ( 0.000 -3.409 0.000) 3.409 14.198 ( 0.000 2.090 0.000) 2.090 14.289 ( 0.000 0.278 0.000) 0.278 14.417 ( 0.000 7.078 0.000) 7.078 14.624 ( 0.000 0.866 0.000) 0.866 14.802 ( 0.000 9.173 0.000) 9.173 15.682 ( 0.000 -3.363 0.000) 3.363 20.029 ( 0.000 0.280 0.000) 0.280 20.175 ( 0.000 -1.049 0.000) 1.049 20.841 ( 0.000 0.307 0.000) 0.307 21.503 ( 0.000 -13.253 0.000) 13.253 21.742 ( 0.000 0.085 0.000) 0.085 21.873 ( 0.000 -3.351 0.000) 3.351 21.991 ( 0.000 4.058 0.000) 4.058 22.144 ( 0.000 11.613 0.000) 11.613 22.341 ( 0.000 7.341 0.000) 7.341 22.499 ( 0.000 4.891 0.000) 4.891 22.784 ( 0.000 -0.629 0.000) 0.629 23.419 ( 0.000 -2.317 0.000) 2.317 25.602 ( 0.000 4.243 0.000) 4.243 26.037 ( 0.000 1.186 0.000) 1.186 26.077 ( 0.000 5.314 0.000) 5.314 26.758 ( 0.000 -3.224 0.000) 3.224 26.775 ( 0.000 0.765 0.000) 0.765 26.899 ( 0.000 3.287 0.000) 3.287 27.796 ( 0.000 1.547 0.000) 1.547 27.998 ( 0.000 0.475 0.000) 0.475 ======================= Grid point 8 (6/64) ======================= q-point: ( 0.17 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 22.968 21.096 0.000) 31.186 1.008 ( 28.988 17.657 0.000) 33.942 1.825 ( 27.233 53.393 0.000) 59.937 2.103 ( 13.285 21.465 0.000) 25.243 2.309 ( 1.689 20.767 0.000) 20.835 2.803 ( 0.904 -6.980 0.000) 7.038 3.079 ( -5.916 23.263 0.000) 24.003 3.212 ( -7.604 20.234 0.000) 21.615 3.324 ( -11.810 -0.732 0.000) 11.833 3.359 ( 0.807 10.079 0.000) 10.111 3.400 ( -7.443 13.667 0.000) 15.562 3.544 ( -3.306 0.346 0.000) 3.325 3.569 ( -10.080 12.802 0.000) 16.294 3.940 ( 12.903 -12.383 0.000) 17.884 4.004 ( -7.355 -0.563 0.000) 7.376 4.530 ( -0.134 3.569 0.000) 3.572 4.669 ( -4.728 -4.600 0.000) 6.597 4.684 ( -3.042 5.180 0.000) 6.008 4.739 ( 5.601 2.865 0.000) 6.292 4.931 ( 12.607 4.456 0.000) 13.372 5.050 ( -11.940 -1.526 0.000) 12.037 5.258 ( -4.000 -2.129 0.000) 4.532 5.420 ( -12.023 -4.176 0.000) 12.728 5.498 ( -2.789 -9.914 0.000) 10.299 5.777 ( 2.609 0.501 0.000) 2.656 5.789 ( 1.474 4.007 0.000) 4.270 5.857 ( 17.804 -5.759 0.000) 18.712 5.860 ( 5.946 1.540 0.000) 6.142 6.206 ( -15.482 -11.683 0.000) 19.396 6.267 ( -2.863 11.875 0.000) 12.215 6.527 ( 0.012 -6.228 0.000) 6.228 6.610 ( -1.153 -12.254 0.000) 12.308 6.839 ( -8.929 0.140 0.000) 8.930 7.043 ( -5.890 -6.034 0.000) 8.432 7.108 ( -22.202 5.291 0.000) 22.824 7.392 ( -3.155 -2.994 0.000) 4.350 7.398 ( -1.096 8.199 0.000) 8.272 7.595 ( 8.616 -8.741 0.000) 12.273 7.807 ( -9.549 7.385 0.000) 12.072 7.860 ( 13.252 -0.669 0.000) 13.269 7.919 ( -5.994 5.291 0.000) 7.995 8.073 ( 8.627 10.340 0.000) 13.467 8.133 ( 7.631 0.723 0.000) 7.665 8.514 ( -4.286 11.542 0.000) 12.312 8.643 ( 7.549 -0.334 0.000) 7.557 9.184 ( 19.543 -4.888 0.000) 20.144 9.360 ( 2.937 -5.199 0.000) 5.971 9.547 ( -4.968 3.775 0.000) 6.239 9.729 ( 8.461 -3.453 0.000) 9.139 9.911 ( 3.485 -2.531 0.000) 4.307 10.249 ( -3.072 -12.042 0.000) 12.428 10.387 ( -1.296 -8.741 0.000) 8.836 10.468 ( -8.680 7.479 0.000) 11.458 10.816 ( -10.177 -3.087 0.000) 10.635 11.175 ( 6.317 5.129 0.000) 8.137 11.224 ( 6.810 -5.287 0.000) 8.622 11.345 ( 5.673 0.154 0.000) 5.675 11.632 ( 2.663 1.692 0.000) 3.155 12.028 ( -3.185 -0.717 0.000) 3.265 12.033 ( 0.929 -2.742 0.000) 2.895 12.592 ( 1.098 10.196 0.000) 10.255 12.634 ( 0.845 -5.521 0.000) 5.585 12.748 ( -9.658 -12.326 0.000) 15.659 13.040 ( -4.899 1.857 0.000) 5.239 13.089 ( 0.027 -13.756 0.000) 13.756 13.145 ( -1.802 4.335 0.000) 4.694 13.318 ( -29.389 24.482 0.000) 38.250 13.588 ( -12.501 -1.385 0.000) 12.578 13.842 ( 7.299 13.258 0.000) 15.134 14.008 ( 0.302 13.906 0.000) 13.909 14.166 ( 1.350 -3.256 0.000) 3.525 14.227 ( 0.002 -2.237 0.000) 2.237 14.490 ( -5.702 11.495 0.000) 12.831 14.587 ( -3.428 1.707 0.000) 3.830 14.625 ( 12.099 10.096 0.000) 15.758 15.619 ( -5.736 -2.686 0.000) 6.334 20.187 ( 13.886 0.261 0.000) 13.888 20.854 ( 1.015 0.236 0.000) 1.042 21.094 ( 33.566 -35.848 0.000) 49.109 21.489 ( -1.309 -12.909 0.000) 12.975 21.760 ( 3.245 -0.750 0.000) 3.331 21.892 ( 1.365 -2.342 0.000) 2.711 21.986 ( -0.537 3.874 0.000) 3.911 22.126 ( -1.625 10.694 0.000) 10.817 22.403 ( 5.195 7.844 0.000) 9.409 22.505 ( 0.522 5.291 0.000) 5.316 22.810 ( 2.309 -0.355 0.000) 2.336 23.395 ( -2.352 -2.299 0.000) 3.289 25.605 ( 0.213 4.176 0.000) 4.181 25.825 ( -14.913 16.315 0.000) 22.104 26.042 ( 0.429 1.165 0.000) 1.241 26.266 ( -9.765 5.721 0.000) 11.318 26.914 ( 5.502 2.093 0.000) 5.887 27.326 ( 11.237 -12.707 0.000) 16.963 27.674 ( -10.128 1.977 0.000) 10.319 27.967 ( -3.556 -0.133 0.000) 3.558 ======================= Grid point 9 (7/64) ======================= q-point: ( 0.33 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( 25.774 7.529 0.000) 26.851 1.573 ( 22.079 20.897 0.000) 30.400 2.315 ( -1.871 22.886 0.000) 22.962 2.447 ( 17.157 18.549 0.000) 25.268 2.458 ( 22.171 29.050 0.000) 36.544 2.797 ( -6.552 -4.359 0.000) 7.870 2.963 ( -3.326 14.792 0.000) 15.162 3.018 ( -8.742 9.012 0.000) 12.556 3.138 ( -5.789 16.442 0.000) 17.431 3.179 ( -11.157 23.699 0.000) 26.194 3.389 ( -4.861 6.745 0.000) 8.314 3.394 ( 4.295 5.024 0.000) 6.610 3.549 ( 6.762 1.698 0.000) 6.972 3.930 ( 3.687 -3.276 0.000) 4.932 4.147 ( 4.073 -9.663 0.000) 10.486 4.444 ( -7.507 1.433 0.000) 7.643 4.578 ( -2.489 -5.597 0.000) 6.125 4.615 ( -1.328 8.020 0.000) 8.130 4.827 ( -9.011 0.592 0.000) 9.030 4.913 ( 4.711 1.766 0.000) 5.031 5.034 ( -15.895 -1.550 0.000) 15.971 5.122 ( 1.040 -7.160 0.000) 7.235 5.365 ( -8.520 -14.866 0.000) 17.134 5.388 ( 18.192 2.693 0.000) 18.390 5.752 ( -21.372 -7.415 0.000) 22.622 5.806 ( -1.506 4.505 0.000) 4.750 5.841 ( 3.645 3.717 0.000) 5.206 6.023 ( 8.950 1.837 0.000) 9.136 6.200 ( 3.051 14.072 0.000) 14.399 6.329 ( 8.724 -6.410 0.000) 10.826 6.482 ( -1.082 0.250 0.000) 1.111 6.555 ( -4.279 -5.781 0.000) 7.193 6.595 ( -15.961 -3.347 0.000) 16.309 6.859 ( 4.033 -1.366 0.000) 4.258 6.898 ( -6.987 -11.230 0.000) 13.227 7.289 ( -5.065 -0.049 0.000) 5.066 7.298 ( -5.425 1.308 0.000) 5.581 7.503 ( -17.166 -2.103 0.000) 17.294 7.709 ( 2.574 11.652 0.000) 11.933 7.816 ( -3.662 15.131 0.000) 15.568 8.160 ( 8.240 1.706 0.000) 8.415 8.228 ( 9.358 -2.371 0.000) 9.654 8.286 ( 5.592 -2.120 0.000) 5.981 8.409 ( -4.926 8.923 0.000) 10.192 8.877 ( 13.339 1.818 0.000) 13.463 9.402 ( -8.812 3.958 0.000) 9.660 9.524 ( 12.063 -7.667 0.000) 14.293 9.656 ( 21.763 -5.992 0.000) 22.573 9.863 ( 4.721 -6.038 0.000) 7.665 9.970 ( -0.018 -5.524 0.000) 5.524 10.091 ( -9.412 -9.123 0.000) 13.108 10.313 ( -7.169 -9.697 0.000) 12.059 10.387 ( 0.704 3.975 0.000) 4.037 10.626 ( -8.090 -2.822 0.000) 8.568 11.313 ( 5.627 5.332 0.000) 7.752 11.337 ( 3.921 -2.467 0.000) 4.633 11.517 ( 10.112 -1.236 0.000) 10.187 11.708 ( 4.283 2.936 0.000) 5.192 11.937 ( -5.045 4.518 0.000) 6.773 11.984 ( -6.741 -4.325 0.000) 8.010 12.619 ( -1.202 -7.397 0.000) 7.494 12.631 ( 2.533 9.998 0.000) 10.314 12.662 ( 1.568 -9.707 0.000) 9.833 12.881 ( -10.339 20.491 0.000) 22.952 12.959 ( -1.675 1.159 0.000) 2.037 13.084 ( -4.396 -12.608 0.000) 13.352 13.101 ( -1.549 5.240 0.000) 5.464 13.321 ( -11.838 -0.525 0.000) 11.850 14.011 ( 7.584 6.378 0.000) 9.910 14.094 ( 5.288 2.852 0.000) 6.008 14.204 ( 2.077 -2.556 0.000) 3.294 14.235 ( 0.534 -2.699 0.000) 2.751 14.388 ( -4.106 13.102 0.000) 13.730 14.484 ( -5.887 5.059 0.000) 7.763 14.918 ( 14.019 5.673 0.000) 15.124 15.448 ( -9.918 -0.773 0.000) 9.948 20.530 ( 15.839 0.506 0.000) 15.847 20.867 ( -0.531 0.132 0.000) 0.547 21.386 ( 2.543 -16.698 0.000) 16.890 21.449 ( -2.244 -11.997 0.000) 12.205 21.882 ( 5.323 -1.630 0.000) 5.567 21.927 ( 2.522 -0.826 0.000) 2.654 21.968 ( -1.131 3.294 0.000) 3.482 22.078 ( -2.761 7.769 0.000) 8.245 22.512 ( 3.577 8.754 0.000) 9.456 22.522 ( 0.970 6.369 0.000) 6.442 22.907 ( 7.650 -0.413 0.000) 7.661 23.305 ( -6.417 -2.044 0.000) 6.735 25.609 ( 0.114 4.190 0.000) 4.192 25.643 ( -3.536 9.075 0.000) 9.740 26.053 ( 0.605 1.202 0.000) 1.346 26.129 ( -4.231 2.437 0.000) 4.883 27.045 ( 6.327 1.672 0.000) 6.544 27.421 ( -12.167 2.276 0.000) 12.378 27.483 ( 6.446 -6.448 0.000) 9.117 27.839 ( -7.988 -1.270 0.000) 8.088 ======================= Grid point 10 (8/64) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( -2.299 9.604 0.000) 9.876 1.886 ( 2.299 9.604 0.000) 9.876 2.357 ( -13.092 20.733 0.000) 24.520 2.357 ( 13.092 20.733 0.000) 24.520 2.777 ( -10.982 8.901 0.000) 14.137 2.777 ( 10.982 8.901 0.000) 14.137 2.880 ( -3.400 8.845 0.000) 9.476 2.880 ( 3.400 8.845 0.000) 9.476 3.062 ( -0.963 29.241 0.000) 29.257 3.062 ( 0.963 29.241 0.000) 29.257 3.382 ( -2.856 3.251 0.000) 4.328 3.382 ( 2.856 3.251 0.000) 4.328 3.981 ( -22.095 -2.244 0.000) 22.208 3.981 ( 22.095 -2.244 0.000) 22.208 4.162 ( -16.014 -1.372 0.000) 16.073 4.162 ( 16.014 -1.372 0.000) 16.073 4.617 ( -7.394 -1.697 0.000) 7.586 4.617 ( 7.394 -1.697 0.000) 7.586 4.670 ( -4.359 2.656 0.000) 5.104 4.670 ( 4.359 2.656 0.000) 5.104 5.157 ( -10.441 -12.855 0.000) 16.561 5.157 ( 10.441 -12.855 0.000) 16.561 5.314 ( -16.155 -2.366 0.000) 16.327 5.314 ( 16.155 -2.366 0.000) 16.327 5.731 ( -8.851 5.368 0.000) 10.352 5.731 ( 8.851 5.368 0.000) 10.352 6.014 ( -14.527 4.137 0.000) 15.104 6.014 ( 14.527 4.137 0.000) 15.104 6.235 ( -10.464 4.542 0.000) 11.407 6.235 ( 10.464 4.542 0.000) 11.407 6.437 ( -5.187 -2.735 0.000) 5.864 6.437 ( 5.187 -2.735 0.000) 5.864 6.732 ( -10.057 -13.731 0.000) 17.020 6.732 ( 10.057 -13.731 0.000) 17.020 7.083 ( -14.971 5.455 0.000) 15.933 7.083 ( 14.971 5.455 0.000) 15.933 7.254 ( -2.740 -5.683 0.000) 6.309 7.254 ( 2.740 -5.683 0.000) 6.309 7.754 ( -2.238 16.312 0.000) 16.465 7.754 ( 2.238 16.312 0.000) 16.465 8.277 ( -4.827 10.537 0.000) 11.590 8.277 ( 4.827 10.537 0.000) 11.590 8.366 ( -1.610 -8.968 0.000) 9.111 8.366 ( 1.610 -8.968 0.000) 9.111 9.167 ( -12.862 2.915 0.000) 13.188 9.167 ( 12.862 2.915 0.000) 13.188 9.797 ( -12.601 -8.598 0.000) 15.255 9.797 ( 12.601 -8.598 0.000) 15.255 9.963 ( -5.178 -7.160 0.000) 8.836 9.963 ( 5.178 -7.160 0.000) 8.836 10.078 ( -15.255 -5.482 0.000) 16.210 10.078 ( 15.255 -5.482 0.000) 16.210 10.461 ( -6.105 -2.104 0.000) 6.458 10.461 ( 6.105 -2.104 0.000) 6.458 11.381 ( -0.352 2.289 0.000) 2.316 11.381 ( 0.352 2.289 0.000) 2.316 11.751 ( -9.187 -0.482 0.000) 9.200 11.751 ( 9.187 -0.482 0.000) 9.200 11.831 ( -2.766 2.327 0.000) 3.615 11.831 ( 2.766 2.327 0.000) 3.615 12.649 ( -1.732 -7.546 0.000) 7.742 12.649 ( 1.732 -7.546 0.000) 7.742 12.726 ( -5.029 11.867 0.000) 12.889 12.726 ( 5.029 11.867 0.000) 12.889 12.986 ( -3.806 -3.990 0.000) 5.514 12.986 ( 3.806 -3.990 0.000) 5.514 13.128 ( -5.170 1.961 0.000) 5.529 13.128 ( 5.170 1.961 0.000) 5.529 14.133 ( -2.858 -3.220 0.000) 4.305 14.133 ( 2.858 -3.220 0.000) 4.305 14.246 ( -1.100 -2.421 0.000) 2.659 14.246 ( 1.100 -2.421 0.000) 2.659 14.362 ( -3.812 14.669 0.000) 15.156 14.362 ( 3.812 14.669 0.000) 15.156 15.205 ( -12.574 2.109 0.000) 12.749 15.205 ( 12.574 2.109 0.000) 12.749 20.790 ( -7.611 0.256 0.000) 7.615 20.790 ( 7.611 0.256 0.000) 7.615 21.409 ( -1.180 -11.715 0.000) 11.774 21.409 ( 1.180 -11.715 0.000) 11.774 21.939 ( -1.562 2.011 0.000) 2.546 21.939 ( 1.562 2.011 0.000) 2.546 22.009 ( -3.743 2.904 0.000) 4.738 22.009 ( 3.743 2.904 0.000) 4.738 22.540 ( -0.378 7.820 0.000) 7.829 22.540 ( 0.378 7.820 0.000) 7.829 23.118 ( -10.510 -1.281 0.000) 10.588 23.118 ( 10.510 -1.281 0.000) 10.588 25.611 ( -0.333 5.104 0.000) 5.114 25.611 ( 0.333 5.104 0.000) 5.114 26.072 ( -1.416 1.549 0.000) 2.098 26.072 ( 1.416 1.549 0.000) 2.098 27.196 ( -8.456 1.887 0.000) 8.664 27.196 ( 8.456 1.887 0.000) 8.664 27.650 ( -8.954 -2.985 0.000) 9.438 27.650 ( 8.954 -2.985 0.000) 9.438 ======================= Grid point 14 (9/64) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 0.000 27.877 0.000) 27.877 1.430 ( 0.000 34.051 0.000) 34.051 2.381 ( 0.000 17.234 0.000) 17.234 2.499 ( 0.000 3.271 0.000) 3.271 2.775 ( 0.000 20.709 0.000) 20.709 2.996 ( 0.000 37.766 0.000) 37.766 3.286 ( 0.000 -22.573 0.000) 22.573 3.458 ( 0.000 5.860 0.000) 5.860 3.479 ( 0.000 -2.151 0.000) 2.151 3.544 ( 0.000 0.108 0.000) 0.108 3.626 ( 0.000 13.844 0.000) 13.844 3.882 ( 0.000 26.159 0.000) 26.159 4.033 ( 0.000 9.954 0.000) 9.954 4.078 ( 0.000 0.974 0.000) 0.974 4.117 ( 0.000 35.516 0.000) 35.516 4.589 ( 0.000 8.033 0.000) 8.033 4.610 ( 0.000 -1.922 0.000) 1.922 4.649 ( 0.000 -4.611 0.000) 4.611 4.890 ( 0.000 7.774 0.000) 7.774 5.031 ( 0.000 9.884 0.000) 9.884 5.187 ( 0.000 -10.260 0.000) 10.260 5.349 ( 0.000 1.029 0.000) 1.029 5.354 ( 0.000 6.414 0.000) 6.414 5.398 ( 0.000 -8.635 0.000) 8.635 5.459 ( 0.000 -5.342 0.000) 5.342 5.704 ( 0.000 -7.385 0.000) 7.385 5.818 ( 0.000 -2.053 0.000) 2.053 5.825 ( 0.000 1.377 0.000) 1.377 5.927 ( 0.000 -20.466 0.000) 20.466 6.321 ( 0.000 -8.796 0.000) 8.796 6.345 ( 0.000 -7.620 0.000) 7.620 6.667 ( 0.000 -14.902 0.000) 14.902 6.745 ( 0.000 19.911 0.000) 19.911 6.943 ( 0.000 -13.040 0.000) 13.040 7.208 ( 0.000 -13.020 0.000) 13.020 7.270 ( 0.000 2.083 0.000) 2.083 7.462 ( 0.000 -3.077 0.000) 3.077 7.715 ( 0.000 -4.083 0.000) 4.083 7.895 ( 0.000 16.260 0.000) 16.260 8.053 ( 0.000 3.064 0.000) 3.064 8.063 ( 0.000 6.703 0.000) 6.703 8.174 ( 0.000 14.329 0.000) 14.329 8.420 ( 0.000 27.607 0.000) 27.607 8.499 ( 0.000 -1.909 0.000) 1.909 8.804 ( 0.000 -5.407 0.000) 5.407 8.807 ( 0.000 11.472 0.000) 11.472 9.329 ( 0.000 -3.359 0.000) 3.359 9.620 ( 0.000 -2.187 0.000) 2.187 9.719 ( 0.000 7.584 0.000) 7.584 9.759 ( 0.000 -10.648 0.000) 10.648 10.036 ( 0.000 -7.148 0.000) 7.148 10.172 ( 0.000 -13.568 0.000) 13.568 10.702 ( 0.000 8.192 0.000) 8.192 10.830 ( 0.000 -12.977 0.000) 12.977 10.852 ( 0.000 -13.029 0.000) 13.029 11.237 ( 0.000 7.784 0.000) 7.784 11.358 ( 0.000 6.410 0.000) 6.410 11.642 ( 0.000 2.392 0.000) 2.392 11.909 ( 0.000 -9.184 0.000) 9.184 11.925 ( 0.000 -7.233 0.000) 7.233 12.424 ( 0.000 -18.945 0.000) 18.945 12.696 ( 0.000 8.355 0.000) 8.355 12.779 ( 0.000 -16.497 0.000) 16.497 12.845 ( 0.000 12.393 0.000) 12.393 13.155 ( 0.000 1.471 0.000) 1.471 13.181 ( 0.000 0.384 0.000) 0.384 13.546 ( 0.000 -1.469 0.000) 1.469 13.835 ( 0.000 -4.357 0.000) 4.357 14.055 ( 0.000 7.425 0.000) 7.425 14.063 ( 0.000 -4.129 0.000) 4.129 14.231 ( 0.000 0.571 0.000) 0.571 14.272 ( 0.000 -1.321 0.000) 1.321 14.667 ( 0.000 13.956 0.000) 13.956 14.740 ( 0.000 12.012 0.000) 12.012 14.975 ( 0.000 5.954 0.000) 5.954 15.572 ( 0.000 -7.069 0.000) 7.069 20.040 ( 0.000 0.792 0.000) 0.792 20.144 ( 0.000 -1.835 0.000) 1.835 20.860 ( 0.000 1.702 0.000) 1.702 21.246 ( 0.000 -10.856 0.000) 10.856 21.745 ( 0.000 0.255 0.000) 0.255 21.810 ( 0.000 -2.389 0.000) 2.389 22.097 ( 0.000 5.340 0.000) 5.340 22.273 ( 0.000 1.413 0.000) 1.413 22.507 ( 0.000 7.572 0.000) 7.572 22.711 ( 0.000 13.567 0.000) 13.567 22.763 ( 0.000 -1.363 0.000) 1.363 23.342 ( 0.000 -4.927 0.000) 4.927 25.730 ( 0.000 7.471 0.000) 7.471 26.056 ( 0.000 0.112 0.000) 0.112 26.227 ( 0.000 8.342 0.000) 8.342 26.679 ( 0.000 -4.391 0.000) 4.391 26.810 ( 0.000 2.636 0.000) 2.636 26.954 ( 0.000 1.439 0.000) 1.439 27.844 ( 0.000 2.871 0.000) 2.871 28.002 ( 0.000 -0.395 0.000) 0.395 ======================= Grid point 15 (10/64) ======================= q-point: ( 0.17 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 21.666 21.024 0.000) 30.190 1.536 ( 9.508 28.055 0.000) 29.622 2.508 ( 10.903 15.700 0.000) 19.114 2.549 ( 6.434 -6.567 0.000) 9.194 2.712 ( -5.141 10.760 0.000) 11.925 3.041 ( 6.335 44.880 0.000) 45.325 3.250 ( -1.100 0.998 0.000) 1.485 3.324 ( -9.582 4.701 0.000) 10.673 3.520 ( -4.368 -0.764 0.000) 4.434 3.547 ( 1.961 -9.557 0.000) 9.756 3.588 ( -2.295 12.577 0.000) 12.785 3.819 ( -1.947 17.810 0.000) 17.916 3.927 ( -7.084 15.605 0.000) 17.137 3.991 ( -6.586 14.052 0.000) 15.519 4.118 ( -1.887 25.213 0.000) 25.283 4.578 ( -5.442 -3.469 0.000) 6.453 4.609 ( -2.092 2.304 0.000) 3.112 4.761 ( 9.184 3.293 0.000) 9.756 4.876 ( 0.005 8.198 0.000) 8.198 4.997 ( -8.854 -3.364 0.000) 9.471 5.051 ( 6.103 4.109 0.000) 7.357 5.272 ( -7.009 7.020 0.000) 9.920 5.295 ( -11.146 -9.246 0.000) 14.482 5.308 ( -8.833 -6.189 0.000) 10.786 5.651 ( 13.983 -10.554 0.000) 17.518 5.718 ( 2.142 -6.554 0.000) 6.895 5.844 ( 2.099 -1.101 0.000) 2.370 5.855 ( 2.777 -1.458 0.000) 3.137 5.911 ( -2.246 -14.081 0.000) 14.259 6.376 ( 7.772 -1.852 0.000) 7.989 6.377 ( 4.743 -6.037 0.000) 7.678 6.652 ( -6.302 16.989 0.000) 18.120 6.784 ( -3.389 -7.048 0.000) 7.821 6.861 ( -6.452 -10.878 0.000) 12.648 7.158 ( -19.251 -0.359 0.000) 19.254 7.215 ( -0.705 -12.904 0.000) 12.924 7.311 ( 8.921 -6.719 0.000) 11.168 7.503 ( -11.078 -2.605 0.000) 11.380 7.906 ( -10.961 7.290 0.000) 13.164 8.081 ( -0.949 1.703 0.000) 1.950 8.088 ( 8.869 15.850 0.000) 18.163 8.331 ( 9.950 12.424 0.000) 15.917 8.398 ( -1.349 24.514 0.000) 24.551 8.631 ( 10.905 -0.287 0.000) 10.909 8.757 ( -4.168 11.992 0.000) 12.696 9.005 ( 16.194 -9.598 0.000) 18.825 9.316 ( 1.224 -1.812 0.000) 2.187 9.651 ( 2.247 -5.631 0.000) 6.062 9.676 ( -4.216 8.205 0.000) 9.224 9.760 ( -0.344 -12.776 0.000) 12.780 10.006 ( -4.538 -11.955 0.000) 12.787 10.178 ( 1.555 -8.021 0.000) 8.170 10.630 ( -5.258 10.376 0.000) 11.632 10.664 ( -7.796 -9.931 0.000) 12.626 11.018 ( 7.910 -13.809 0.000) 15.914 11.298 ( 4.670 5.474 0.000) 7.195 11.408 ( 4.530 5.736 0.000) 7.309 11.683 ( 3.700 3.054 0.000) 4.798 11.923 ( 1.352 -8.033 0.000) 8.146 11.934 ( 0.052 -7.226 0.000) 7.226 12.405 ( -1.204 -15.297 0.000) 15.344 12.672 ( -2.451 7.998 0.000) 8.365 12.773 ( -0.021 -15.892 0.000) 15.892 12.841 ( -0.091 11.442 0.000) 11.443 13.084 ( -4.498 2.142 0.000) 4.982 13.189 ( -0.716 0.160 0.000) 0.734 13.440 ( -9.374 0.439 0.000) 9.384 13.674 ( -14.698 0.543 0.000) 14.708 14.033 ( -0.520 0.012 0.000) 0.520 14.111 ( 2.541 -0.053 0.000) 2.541 14.120 ( -5.751 1.752 0.000) 6.012 14.217 ( -2.383 -0.470 0.000) 2.429 14.736 ( -0.264 13.658 0.000) 13.660 14.784 ( 4.877 12.554 0.000) 13.468 14.887 ( -0.505 11.942 0.000) 11.953 15.529 ( -3.887 -5.888 0.000) 7.055 20.205 ( 14.556 1.615 0.000) 14.646 20.590 ( 28.981 -14.653 0.000) 32.474 20.871 ( 0.805 1.528 0.000) 1.727 21.238 ( -0.744 -10.553 0.000) 10.580 21.759 ( 2.237 0.392 0.000) 2.271 21.841 ( 2.531 -2.228 0.000) 3.372 22.085 ( -1.123 4.995 0.000) 5.120 22.248 ( -2.411 1.486 0.000) 2.832 22.561 ( 4.771 6.924 0.000) 8.409 22.714 ( 0.267 12.966 0.000) 12.969 22.793 ( 2.748 -1.196 0.000) 2.997 23.320 ( -2.207 -4.838 0.000) 5.317 25.731 ( 0.141 7.440 0.000) 7.442 26.060 ( 0.368 0.050 0.000) 0.371 26.096 ( -11.313 10.411 0.000) 15.374 26.369 ( -12.973 3.167 0.000) 13.353 26.957 ( 5.890 1.759 0.000) 6.147 27.142 ( 11.156 -5.241 0.000) 12.325 27.735 ( -9.273 3.667 0.000) 9.972 27.954 ( -4.780 -1.292 0.000) 4.951 ======================= Grid point 16 (11/64) ======================= q-point: ( 0.33 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( 14.520 16.212 0.000) 21.764 1.914 ( 19.949 14.273 0.000) 24.529 2.589 ( -4.250 0.350 0.000) 4.264 2.666 ( -1.312 -7.405 0.000) 7.520 2.798 ( 13.488 13.958 0.000) 19.410 3.134 ( -6.446 8.296 0.000) 10.506 3.263 ( 1.874 17.771 0.000) 17.869 3.277 ( 9.574 35.252 0.000) 36.529 3.470 ( 3.498 0.661 0.000) 3.560 3.493 ( -3.789 9.140 0.000) 9.895 3.594 ( 8.439 10.096 0.000) 13.159 3.793 ( -4.644 25.108 0.000) 25.534 3.798 ( -9.974 12.952 0.000) 16.347 3.894 ( 5.619 -8.963 0.000) 10.579 4.060 ( -2.030 22.353 0.000) 22.445 4.475 ( -9.175 1.242 0.000) 9.259 4.484 ( -2.262 -3.516 0.000) 4.181 4.760 ( -4.929 -0.460 0.000) 4.951 4.862 ( -3.911 3.729 0.000) 5.404 4.965 ( -19.021 -0.287 0.000) 19.023 5.026 ( 11.221 4.316 0.000) 12.023 5.051 ( -10.240 -13.971 0.000) 17.322 5.090 ( -8.904 8.818 0.000) 12.531 5.403 ( 20.259 -1.482 0.000) 20.313 5.569 ( -12.975 -7.787 0.000) 15.132 5.815 ( 3.617 -4.215 0.000) 5.555 5.871 ( 1.331 -1.217 0.000) 1.803 5.971 ( 7.153 -6.263 0.000) 9.508 6.092 ( 11.517 -14.811 0.000) 18.762 6.411 ( -12.681 3.851 0.000) 13.253 6.445 ( -10.716 -1.977 0.000) 10.896 6.486 ( 4.045 -2.125 0.000) 4.569 6.689 ( -3.628 11.731 0.000) 12.279 6.707 ( -7.229 -5.089 0.000) 8.840 6.898 ( 6.136 4.011 0.000) 7.331 7.156 ( -4.065 -11.042 0.000) 11.766 7.250 ( -9.183 -3.061 0.000) 9.679 7.603 ( -16.526 8.894 0.000) 18.767 7.662 ( 15.188 -14.420 0.000) 20.943 8.029 ( -3.852 -1.896 0.000) 4.293 8.233 ( 5.656 14.691 0.000) 15.743 8.378 ( -0.800 17.243 0.000) 17.262 8.491 ( 4.406 15.508 0.000) 16.122 8.654 ( -4.936 13.504 0.000) 14.378 8.914 ( 14.833 1.493 0.000) 14.908 9.310 ( 11.238 -12.086 0.000) 16.504 9.520 ( -10.548 6.246 0.000) 12.259 9.542 ( 19.081 -5.159 0.000) 19.767 9.694 ( 2.005 -9.291 0.000) 9.505 9.724 ( -3.482 -15.980 0.000) 16.355 9.852 ( -8.483 -12.500 0.000) 15.107 10.191 ( -2.974 -4.175 0.000) 5.126 10.515 ( -5.185 -4.613 0.000) 6.939 10.534 ( -3.304 10.249 0.000) 10.769 11.185 ( 7.655 -12.299 0.000) 14.486 11.375 ( 1.205 -1.267 0.000) 1.748 11.541 ( 7.615 3.916 0.000) 8.563 11.798 ( 6.736 5.073 0.000) 8.433 11.880 ( -5.591 -4.884 0.000) 7.424 11.957 ( 1.105 -4.101 0.000) 4.247 12.407 ( 1.701 -9.600 0.000) 9.750 12.585 ( -5.430 4.745 0.000) 7.211 12.803 ( 3.121 -11.978 0.000) 12.378 12.858 ( 2.065 8.473 0.000) 8.721 13.000 ( -2.894 2.860 0.000) 4.068 13.154 ( -1.833 -0.039 0.000) 1.833 13.194 ( -11.778 6.244 0.000) 13.331 13.360 ( -12.339 3.498 0.000) 12.825 14.031 ( 0.151 -3.004 0.000) 3.008 14.055 ( -1.406 -2.235 0.000) 2.640 14.156 ( 1.448 -3.057 0.000) 3.382 14.183 ( -0.762 -2.744 0.000) 2.847 14.735 ( 0.328 17.069 0.000) 17.072 14.770 ( -1.379 18.067 0.000) 18.120 15.051 ( 9.853 6.040 0.000) 11.557 15.414 ( -6.668 -2.720 0.000) 7.201 20.556 ( 15.715 2.194 0.000) 15.867 20.879 ( -0.609 1.240 0.000) 1.382 21.036 ( 11.451 -14.684 0.000) 18.621 21.212 ( -1.662 -9.946 0.000) 10.084 21.865 ( 7.016 -0.169 0.000) 7.018 21.911 ( 4.071 -0.942 0.000) 4.179 22.047 ( -2.442 3.874 0.000) 4.580 22.170 ( -4.861 1.334 0.000) 5.041 22.676 ( 4.503 6.504 0.000) 7.911 22.722 ( 0.458 11.243 0.000) 11.252 22.891 ( 6.939 -1.131 0.000) 7.030 23.239 ( -5.660 -4.250 0.000) 7.078 25.737 ( 0.483 7.588 0.000) 7.604 25.865 ( -7.994 10.850 0.000) 13.477 26.072 ( 0.765 0.033 0.000) 0.766 26.181 ( -5.764 1.760 0.000) 6.027 27.091 ( 6.654 2.658 0.000) 7.165 27.354 ( 9.615 -5.266 0.000) 10.963 27.494 ( -12.114 4.494 0.000) 12.921 27.798 ( -9.415 -2.762 0.000) 9.812 ======================= Grid point 17 (12/64) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.070 ( -6.293 9.509 0.000) 11.403 2.070 ( 6.293 9.509 0.000) 11.403 2.563 ( -2.925 -1.808 0.000) 3.438 2.563 ( 2.925 -1.808 0.000) 3.438 3.022 ( -6.404 12.826 0.000) 14.336 3.022 ( 6.404 12.826 0.000) 14.336 3.302 ( -1.724 26.719 0.000) 26.775 3.302 ( 1.724 26.719 0.000) 26.775 3.502 ( -4.479 8.735 0.000) 9.816 3.502 ( 4.479 8.735 0.000) 9.816 3.700 ( -4.545 16.849 0.000) 17.451 3.700 ( 4.545 16.849 0.000) 17.451 3.932 ( -5.741 2.780 0.000) 6.378 3.932 ( 5.741 2.780 0.000) 6.378 4.179 ( -17.178 5.085 0.000) 17.915 4.179 ( 17.178 5.085 0.000) 17.915 4.541 ( -10.385 -4.942 0.000) 11.501 4.541 ( 10.385 -4.942 0.000) 11.501 4.788 ( -3.371 1.865 0.000) 3.853 4.788 ( 3.371 1.865 0.000) 3.853 4.945 ( -2.385 0.023 0.000) 2.385 4.945 ( 2.385 0.023 0.000) 2.385 5.284 ( -12.708 0.658 0.000) 12.725 5.284 ( 12.708 0.658 0.000) 12.725 5.814 ( -9.373 1.005 0.000) 9.427 5.814 ( 9.373 1.005 0.000) 9.427 5.955 ( -12.744 -8.985 0.000) 15.592 5.955 ( 12.744 -8.985 0.000) 15.592 6.155 ( -10.235 -7.048 0.000) 12.427 6.155 ( 10.235 -7.048 0.000) 12.427 6.449 ( -7.903 -10.194 0.000) 12.899 6.449 ( 7.903 -10.194 0.000) 12.899 6.631 ( -0.885 12.591 0.000) 12.622 6.631 ( 0.885 12.591 0.000) 12.622 7.110 ( -0.688 -5.464 0.000) 5.507 7.110 ( 0.688 -5.464 0.000) 5.507 7.232 ( -16.790 6.977 0.000) 18.182 7.232 ( 16.790 6.977 0.000) 18.182 7.908 ( -7.947 -8.089 0.000) 11.339 7.908 ( 7.947 -8.089 0.000) 11.339 8.337 ( -3.534 12.793 0.000) 13.273 8.337 ( 3.534 12.793 0.000) 13.273 8.562 ( -3.421 15.749 0.000) 16.116 8.562 ( 3.421 15.749 0.000) 16.116 9.240 ( -14.895 2.798 0.000) 15.156 9.240 ( 14.895 2.798 0.000) 15.156 9.561 ( -11.393 -13.714 0.000) 17.829 9.561 ( 11.393 -13.714 0.000) 17.829 9.726 ( -3.007 -10.929 0.000) 11.336 9.726 ( 3.007 -10.929 0.000) 11.336 9.969 ( -16.783 -7.481 0.000) 18.375 9.969 ( 16.783 -7.481 0.000) 18.375 10.484 ( -1.336 5.363 0.000) 5.527 10.484 ( 1.336 5.363 0.000) 5.527 11.329 ( -5.132 -8.557 0.000) 9.978 11.329 ( 5.132 -8.557 0.000) 9.978 11.719 ( -8.549 0.331 0.000) 8.555 11.719 ( 8.549 0.331 0.000) 8.555 11.930 ( -4.249 2.862 0.000) 5.123 11.930 ( 4.249 2.862 0.000) 5.123 12.472 ( -4.335 -3.766 0.000) 5.742 12.472 ( 4.335 -3.766 0.000) 5.742 12.885 ( -2.721 -3.703 0.000) 4.595 12.885 ( 2.721 -3.703 0.000) 4.595 12.996 ( -5.407 8.071 0.000) 9.715 12.996 ( 5.407 8.071 0.000) 9.715 13.172 ( -4.779 1.834 0.000) 5.119 13.172 ( 4.779 1.834 0.000) 5.119 14.037 ( -0.468 -4.071 0.000) 4.098 14.037 ( 0.468 -4.071 0.000) 4.098 14.174 ( -0.408 -4.196 0.000) 4.216 14.174 ( 0.408 -4.196 0.000) 4.216 14.749 ( -0.821 18.893 0.000) 18.911 14.749 ( 0.821 18.893 0.000) 18.911 15.250 ( -8.570 1.551 0.000) 8.709 15.250 ( 8.570 1.551 0.000) 8.709 20.807 ( -7.121 1.513 0.000) 7.280 20.807 ( 7.121 1.513 0.000) 7.280 21.166 ( -2.980 -10.473 0.000) 10.888 21.166 ( 2.980 -10.473 0.000) 10.888 21.980 ( -3.811 1.789 0.000) 4.210 21.980 ( 3.811 1.789 0.000) 4.210 22.041 ( -6.986 0.338 0.000) 6.994 22.041 ( 6.986 0.338 0.000) 6.994 22.725 ( -0.549 8.663 0.000) 8.681 22.725 ( 0.549 8.663 0.000) 8.681 23.077 ( -9.090 -2.705 0.000) 9.484 23.077 ( 9.090 -2.705 0.000) 9.484 25.762 ( -2.343 8.621 0.000) 8.934 25.762 ( 2.343 8.621 0.000) 8.934 26.100 ( -2.156 0.516 0.000) 2.217 26.100 ( 2.156 0.516 0.000) 2.217 27.257 ( -9.368 3.953 0.000) 10.168 27.257 ( 9.368 3.953 0.000) 10.168 27.574 ( -10.837 -4.031 0.000) 11.562 27.574 ( 10.837 -4.031 0.000) 11.562 ======================= Grid point 21 (13/64) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( 0.000 25.960 0.000) 25.960 2.126 ( 0.000 31.354 0.000) 31.354 2.226 ( 0.000 -20.049 0.000) 20.049 2.696 ( 0.000 10.484 0.000) 10.484 2.756 ( 0.000 -24.640 0.000) 24.640 2.928 ( 0.000 -6.006 0.000) 6.006 3.530 ( 0.000 1.766 0.000) 1.766 3.543 ( 0.000 -0.074 0.000) 0.074 3.672 ( 0.000 18.685 0.000) 18.685 3.803 ( 0.000 25.296 0.000) 25.296 3.892 ( 0.000 9.849 0.000) 9.849 4.018 ( 0.000 -10.446 0.000) 10.446 4.152 ( 0.000 5.325 0.000) 5.325 4.305 ( 0.000 14.213 0.000) 14.213 4.374 ( 0.000 -10.911 0.000) 10.911 4.527 ( 0.000 -6.962 0.000) 6.962 4.822 ( 0.000 13.090 0.000) 13.090 4.871 ( 0.000 21.739 0.000) 21.739 5.021 ( 0.000 1.910 0.000) 1.910 5.034 ( 0.000 -1.229 0.000) 1.229 5.117 ( 0.000 -0.398 0.000) 0.398 5.163 ( 0.000 -11.561 0.000) 11.561 5.335 ( 0.000 -3.713 0.000) 3.713 5.369 ( 0.000 -5.393 0.000) 5.393 5.522 ( 0.000 -7.327 0.000) 7.327 5.544 ( 0.000 -11.644 0.000) 11.644 5.659 ( 0.000 16.113 0.000) 16.113 5.756 ( 0.000 -0.914 0.000) 0.914 5.861 ( 0.000 5.408 0.000) 5.408 6.171 ( 0.000 -12.790 0.000) 12.790 6.269 ( 0.000 0.736 0.000) 0.736 6.386 ( 0.000 -10.210 0.000) 10.210 6.743 ( 0.000 -0.215 0.000) 0.215 6.917 ( 0.000 -13.115 0.000) 13.115 7.164 ( 0.000 18.545 0.000) 18.545 7.315 ( 0.000 2.070 0.000) 2.070 7.393 ( 0.000 -2.782 0.000) 2.782 7.532 ( 0.000 -12.910 0.000) 12.910 8.126 ( 0.000 3.232 0.000) 3.232 8.157 ( 0.000 1.152 0.000) 1.152 8.192 ( 0.000 10.991 0.000) 10.991 8.330 ( 0.000 -1.309 0.000) 1.309 8.563 ( 0.000 7.435 0.000) 7.435 8.695 ( 0.000 -5.107 0.000) 5.107 9.065 ( 0.000 31.562 0.000) 31.562 9.093 ( 0.000 15.959 0.000) 15.959 9.312 ( 0.000 3.435 0.000) 3.435 9.449 ( 0.000 -16.846 0.000) 16.846 9.475 ( 0.000 -9.784 0.000) 9.784 9.687 ( 0.000 -25.258 0.000) 25.258 9.910 ( 0.000 9.474 0.000) 9.474 10.045 ( 0.000 -2.372 0.000) 2.372 10.574 ( 0.000 -9.262 0.000) 9.262 10.579 ( 0.000 -8.562 0.000) 8.562 10.984 ( 0.000 16.993 0.000) 16.993 11.297 ( 0.000 -7.181 0.000) 7.181 11.527 ( 0.000 8.889 0.000) 8.889 11.692 ( 0.000 1.843 0.000) 1.843 11.717 ( 0.000 -8.936 0.000) 8.936 11.737 ( 0.000 -5.543 0.000) 5.543 12.226 ( 0.000 0.650 0.000) 0.650 12.415 ( 0.000 -15.422 0.000) 15.422 12.903 ( 0.000 9.462 0.000) 9.462 13.011 ( 0.000 1.379 0.000) 1.379 13.175 ( 0.000 0.381 0.000) 0.381 13.177 ( 0.000 -0.333 0.000) 0.333 13.590 ( 0.000 4.557 0.000) 4.557 13.711 ( 0.000 -6.411 0.000) 6.411 14.016 ( 0.000 0.467 0.000) 0.467 14.070 ( 0.000 -3.176 0.000) 3.176 14.236 ( 0.000 0.210 0.000) 0.210 14.247 ( 0.000 -0.908 0.000) 0.908 14.920 ( 0.000 8.942 0.000) 8.942 15.029 ( 0.000 -1.209 0.000) 1.209 15.075 ( 0.000 16.567 0.000) 16.567 15.377 ( 0.000 -11.621 0.000) 11.621 20.064 ( 0.000 1.500 0.000) 1.500 20.102 ( 0.000 -1.993 0.000) 1.993 20.922 ( 0.000 4.331 0.000) 4.331 21.049 ( 0.000 -7.661 0.000) 7.661 21.753 ( 0.000 0.592 0.000) 0.592 21.772 ( 0.000 -1.247 0.000) 1.247 22.199 ( 0.000 3.999 0.000) 3.999 22.262 ( 0.000 -1.933 0.000) 1.933 22.642 ( 0.000 5.041 0.000) 5.041 22.722 ( 0.000 -2.672 0.000) 2.672 22.992 ( 0.000 12.009 0.000) 12.009 23.205 ( 0.000 -8.142 0.000) 8.142 25.896 ( 0.000 7.544 0.000) 7.544 26.021 ( 0.000 -3.787 0.000) 3.787 26.408 ( 0.000 8.297 0.000) 8.297 26.566 ( 0.000 -6.415 0.000) 6.415 26.882 ( 0.000 3.800 0.000) 3.800 26.949 ( 0.000 -1.960 0.000) 1.960 27.911 ( 0.000 3.321 0.000) 3.321 27.974 ( 0.000 -2.278 0.000) 2.278 ======================= Grid point 22 (14/64) ======================= q-point: ( 0.17 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.870 ( 13.490 21.211 0.000) 25.137 2.124 ( 0.344 26.362 0.000) 26.364 2.278 ( 7.099 -16.698 0.000) 18.144 2.600 ( -8.717 -16.608 0.000) 18.757 2.813 ( 9.933 13.258 0.000) 16.566 3.111 ( 11.924 -14.413 0.000) 18.707 3.392 ( -9.790 3.057 0.000) 10.256 3.458 ( -7.013 -3.110 0.000) 7.671 3.652 ( -1.463 16.843 0.000) 16.907 3.836 ( 2.281 22.807 0.000) 22.921 3.878 ( -1.333 11.712 0.000) 11.787 3.919 ( -6.562 -5.689 0.000) 8.685 4.133 ( -2.814 5.473 0.000) 6.154 4.338 ( 1.410 17.528 0.000) 17.584 4.340 ( -3.085 -9.500 0.000) 9.988 4.587 ( 2.164 -5.132 0.000) 5.570 4.770 ( -9.817 15.318 0.000) 18.193 4.855 ( -1.944 4.994 0.000) 5.359 4.967 ( -3.978 -1.341 0.000) 4.198 5.001 ( 0.257 0.785 0.000) 0.826 5.026 ( -2.455 -3.580 0.000) 4.341 5.118 ( -2.913 -7.547 0.000) 8.090 5.155 ( -10.623 3.030 0.000) 11.047 5.441 ( 3.832 -13.098 0.000) 13.647 5.559 ( 6.415 -3.284 0.000) 7.206 5.580 ( -6.512 15.218 0.000) 16.553 5.645 ( 3.854 -9.689 0.000) 10.427 5.792 ( 0.443 -4.671 0.000) 4.692 5.902 ( 3.875 10.290 0.000) 10.996 6.223 ( 4.427 -13.636 0.000) 14.337 6.406 ( 11.609 4.800 0.000) 12.562 6.573 ( 9.838 -10.345 0.000) 14.276 6.732 ( -0.535 2.599 0.000) 2.653 6.923 ( 0.184 -13.101 0.000) 13.102 6.997 ( -13.834 13.252 0.000) 19.157 7.136 ( -17.520 -1.632 0.000) 17.596 7.252 ( -2.207 0.961 0.000) 2.407 7.381 ( -8.623 -8.434 0.000) 12.062 8.037 ( -8.345 4.511 0.000) 9.486 8.095 ( -5.713 -0.825 0.000) 5.772 8.421 ( 13.413 13.757 0.000) 19.214 8.536 ( 12.244 4.582 0.000) 13.073 8.643 ( 10.075 2.107 0.000) 10.293 8.791 ( 8.719 -10.434 0.000) 13.597 8.979 ( -6.495 27.735 0.000) 28.485 9.050 ( -3.590 15.527 0.000) 15.936 9.315 ( 1.381 3.536 0.000) 3.796 9.437 ( -1.507 -15.544 0.000) 15.617 9.476 ( 0.213 -9.860 0.000) 9.862 9.602 ( -7.276 -23.532 0.000) 24.631 9.894 ( -2.089 10.408 0.000) 10.616 10.082 ( 1.730 -5.400 0.000) 5.670 10.517 ( -0.873 -0.124 0.000) 0.882 10.694 ( 6.714 -14.472 0.000) 15.953 10.934 ( -4.178 17.455 0.000) 17.948 11.276 ( -2.295 -10.855 0.000) 11.095 11.564 ( 3.413 8.382 0.000) 9.050 11.745 ( 2.586 -8.496 0.000) 8.881 11.749 ( 5.055 2.469 0.000) 5.625 11.786 ( 3.648 -3.305 0.000) 4.923 12.249 ( 2.331 1.392 0.000) 2.714 12.436 ( 2.414 -14.383 0.000) 14.584 12.882 ( -2.179 9.926 0.000) 10.162 12.995 ( -1.492 1.395 0.000) 2.043 13.123 ( -3.505 1.475 0.000) 3.803 13.161 ( -2.272 -2.333 0.000) 3.256 13.494 ( -8.225 4.351 0.000) 9.305 13.604 ( -9.424 -5.351 0.000) 10.838 14.007 ( -0.658 0.637 0.000) 0.916 14.068 ( -0.202 -3.874 0.000) 3.879 14.156 ( -5.600 1.721 0.000) 5.858 14.192 ( -3.870 -1.598 0.000) 4.187 14.992 ( 5.201 6.601 0.000) 8.403 15.041 ( 1.657 2.337 0.000) 2.865 15.079 ( 0.353 15.981 0.000) 15.985 15.360 ( -1.505 -10.403 0.000) 10.511 20.261 ( 16.422 3.768 0.000) 16.849 20.373 ( 20.708 -7.100 0.000) 21.891 20.928 ( 0.399 4.055 0.000) 4.074 21.048 ( -0.158 -7.335 0.000) 7.336 21.774 ( 2.353 0.973 0.000) 2.546 21.801 ( 2.630 -1.587 0.000) 3.072 22.180 ( -1.773 3.726 0.000) 4.127 22.239 ( -2.189 -1.780 0.000) 2.821 22.684 ( 3.772 4.569 0.000) 5.925 22.756 ( 3.139 -2.403 0.000) 3.953 22.982 ( -0.973 11.472 0.000) 11.513 23.187 ( -1.818 -7.881 0.000) 8.088 25.898 ( 0.169 7.573 0.000) 7.575 26.023 ( 0.257 -3.853 0.000) 3.862 26.283 ( -9.914 7.081 0.000) 12.183 26.383 ( -11.413 -2.069 0.000) 11.599 26.999 ( 7.182 2.524 0.000) 7.612 27.061 ( 8.433 -3.159 0.000) 9.005 27.822 ( -7.887 4.326 0.000) 8.995 27.906 ( -6.290 -3.283 0.000) 7.095 ======================= Grid point 23 (15/64) ======================= q-point: ( 0.33 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.166 ( 4.014 16.440 0.000) 16.923 2.216 ( 13.286 13.811 0.000) 19.164 2.459 ( -3.606 -10.663 0.000) 11.256 2.478 ( 5.531 -10.582 0.000) 11.941 3.078 ( 13.579 13.792 0.000) 19.355 3.253 ( 0.256 5.455 0.000) 5.461 3.380 ( 4.045 -6.222 0.000) 7.421 3.393 ( 14.062 -14.488 0.000) 20.190 3.634 ( 0.406 13.386 0.000) 13.392 3.786 ( -5.942 -1.009 0.000) 6.027 3.823 ( -3.610 14.361 0.000) 14.808 3.897 ( 2.591 11.254 0.000) 11.548 3.998 ( -8.859 9.215 0.000) 12.783 4.261 ( -2.818 -10.115 0.000) 10.500 4.341 ( -2.913 20.283 0.000) 20.491 4.506 ( -7.684 1.615 0.000) 7.852 4.549 ( -8.423 11.723 0.000) 14.435 4.663 ( -11.886 -3.332 0.000) 12.344 4.795 ( -8.278 -10.912 0.000) 13.697 4.841 ( -11.861 -12.015 0.000) 16.883 5.112 ( 3.422 19.984 0.000) 20.275 5.158 ( 9.370 5.866 0.000) 11.055 5.289 ( 15.837 -7.278 0.000) 17.430 5.417 ( -7.518 17.806 0.000) 19.328 5.449 ( -2.305 -6.675 0.000) 7.062 5.670 ( 3.981 -5.860 0.000) 7.084 5.749 ( -2.608 -11.263 0.000) 11.561 5.768 ( 4.520 -13.389 0.000) 14.132 6.004 ( 4.529 10.914 0.000) 11.817 6.291 ( 0.339 -13.625 0.000) 13.630 6.430 ( -13.315 0.155 0.000) 13.316 6.436 ( -16.857 -0.106 0.000) 16.858 6.754 ( 3.375 6.367 0.000) 7.206 6.927 ( 0.918 -9.896 0.000) 9.939 6.931 ( -0.145 8.763 0.000) 8.764 7.005 ( 11.761 3.988 0.000) 12.419 7.185 ( -7.025 -0.459 0.000) 7.040 7.352 ( 10.919 -13.080 0.000) 17.039 7.778 ( -15.247 7.246 0.000) 16.881 7.918 ( -10.684 -6.196 0.000) 12.351 8.597 ( 5.747 17.862 0.000) 18.764 8.799 ( 9.713 12.400 0.000) 15.751 8.841 ( -6.036 23.000 0.000) 23.779 8.896 ( 10.774 -5.980 0.000) 12.322 8.966 ( -3.660 14.357 0.000) 14.816 9.034 ( 12.598 -12.374 0.000) 17.659 9.375 ( -4.849 -15.962 0.000) 16.682 9.407 ( -9.887 -17.481 0.000) 20.083 9.451 ( 11.766 -2.187 0.000) 11.968 9.504 ( 3.648 -7.171 0.000) 8.045 9.799 ( -6.966 9.325 0.000) 11.639 10.030 ( -7.595 -10.771 0.000) 13.179 10.564 ( 5.043 9.507 0.000) 10.761 10.826 ( -5.681 16.778 0.000) 17.714 10.859 ( 8.381 -16.610 0.000) 18.604 11.190 ( -5.746 -15.434 0.000) 16.469 11.664 ( 5.516 7.044 0.000) 8.947 11.820 ( 4.049 -7.435 0.000) 8.466 11.836 ( -0.010 1.002 0.000) 1.002 11.866 ( 4.260 0.049 0.000) 4.260 12.345 ( 7.268 4.904 0.000) 8.768 12.547 ( 8.165 -11.952 0.000) 14.474 12.779 ( -8.144 10.761 0.000) 13.495 12.934 ( -5.168 -1.871 0.000) 5.496 13.066 ( -0.875 2.345 0.000) 2.503 13.112 ( -0.462 -2.927 0.000) 2.963 13.287 ( -9.818 4.032 0.000) 10.614 13.367 ( -11.044 -2.772 0.000) 11.386 13.996 ( -0.161 0.975 0.000) 0.988 14.057 ( -3.412 2.071 0.000) 3.991 14.066 ( 0.155 -4.667 0.000) 4.670 14.118 ( -2.690 -3.265 0.000) 4.230 15.059 ( 1.679 8.554 0.000) 8.717 15.087 ( 0.256 14.314 0.000) 14.316 15.135 ( 5.576 0.945 0.000) 5.655 15.314 ( -2.772 -7.274 0.000) 7.784 20.632 ( 15.402 5.130 0.000) 16.234 20.783 ( 14.578 -9.317 0.000) 17.300 20.928 ( -0.836 3.546 0.000) 3.644 21.036 ( -1.226 -6.700 0.000) 6.811 21.870 ( 6.525 0.596 0.000) 6.552 21.888 ( 5.583 -1.059 0.000) 5.683 22.120 ( -3.898 2.847 0.000) 4.827 22.165 ( -4.762 -1.353 0.000) 4.951 22.788 ( 5.263 4.163 0.000) 6.710 22.856 ( 6.113 -2.318 0.000) 6.537 22.949 ( -2.145 9.629 0.000) 9.865 23.123 ( -4.304 -6.763 0.000) 8.017 25.907 ( 0.829 7.699 0.000) 7.744 26.034 ( 0.876 -3.913 0.000) 4.010 26.069 ( -8.417 7.782 0.000) 11.464 26.179 ( -7.269 -2.417 0.000) 7.661 27.161 ( 8.156 3.988 0.000) 9.079 27.253 ( 9.552 -4.514 0.000) 10.565 27.604 ( -11.603 5.652 0.000) 12.907 27.718 ( -10.658 -4.762 0.000) 11.673 ======================= Grid point 24 (16/64) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.281 ( -4.872 9.621 0.000) 10.785 2.281 ( 4.872 9.621 0.000) 10.785 2.458 ( -2.947 -6.928 0.000) 7.528 2.458 ( 2.947 -6.928 0.000) 7.528 3.300 ( -3.386 13.676 0.000) 14.089 3.300 ( 3.386 13.676 0.000) 14.089 3.579 ( -6.740 -10.664 0.000) 12.616 3.579 ( 6.740 -10.664 0.000) 12.616 3.685 ( -6.201 9.109 0.000) 11.019 3.685 ( 6.201 9.109 0.000) 11.019 3.753 ( -9.963 4.829 0.000) 11.072 3.753 ( 9.963 4.829 0.000) 11.072 4.099 ( -14.788 8.787 0.000) 17.202 4.099 ( 14.788 8.787 0.000) 17.202 4.353 ( -11.948 -12.241 0.000) 17.106 4.353 ( 11.948 -12.241 0.000) 17.106 4.457 ( -0.058 15.458 0.000) 15.458 4.457 ( 0.058 15.458 0.000) 15.458 4.700 ( -0.013 -6.970 0.000) 6.970 4.700 ( 0.013 -6.970 0.000) 6.970 5.215 ( -5.305 17.938 0.000) 18.706 5.215 ( 5.305 17.938 0.000) 18.706 5.373 ( -4.561 6.261 0.000) 7.746 5.373 ( 4.561 6.261 0.000) 7.746 5.659 ( -14.833 -12.357 0.000) 19.306 5.659 ( 14.833 -12.357 0.000) 19.306 5.722 ( -0.535 -11.964 0.000) 11.976 5.722 ( 0.535 -11.964 0.000) 11.976 6.128 ( -9.459 4.176 0.000) 10.340 6.128 ( 9.459 4.176 0.000) 10.340 6.259 ( -0.319 -7.354 0.000) 7.361 6.259 ( 0.319 -7.354 0.000) 7.361 6.859 ( -5.162 8.164 0.000) 9.659 6.859 ( 5.162 8.164 0.000) 9.659 6.997 ( -5.812 -5.439 0.000) 7.960 6.997 ( 5.812 -5.439 0.000) 7.960 7.409 ( -18.546 9.674 0.000) 20.917 7.409 ( 18.546 9.674 0.000) 20.917 7.647 ( -14.190 -12.791 0.000) 19.104 7.647 ( 14.190 -12.791 0.000) 19.104 8.718 ( -5.621 19.909 0.000) 20.688 8.718 ( 5.621 19.909 0.000) 20.688 8.903 ( -2.541 14.236 0.000) 14.461 8.903 ( 2.541 14.236 0.000) 14.461 9.149 ( -12.347 -12.583 0.000) 17.629 9.149 ( 12.347 -12.583 0.000) 17.629 9.263 ( -7.783 -13.663 0.000) 15.724 9.263 ( 7.783 -13.663 0.000) 15.724 9.621 ( -8.350 3.171 0.000) 8.932 9.621 ( 8.350 3.171 0.000) 8.932 9.777 ( -14.898 -9.483 0.000) 17.660 9.777 ( 14.898 -9.483 0.000) 17.660 10.695 ( -6.458 14.066 0.000) 15.477 10.695 ( 6.458 14.066 0.000) 15.477 11.039 ( -8.066 -16.915 0.000) 18.740 11.039 ( 8.066 -16.915 0.000) 18.740 11.780 ( -4.701 4.710 0.000) 6.654 11.780 ( 4.701 4.710 0.000) 6.654 11.891 ( -1.744 -5.010 0.000) 5.305 11.891 ( 1.744 -5.010 0.000) 5.305 12.556 ( -11.424 9.336 0.000) 14.754 12.556 ( 11.424 9.336 0.000) 14.754 12.757 ( -10.299 -8.208 0.000) 13.169 12.757 ( 10.299 -8.208 0.000) 13.169 13.116 ( -5.559 3.764 0.000) 6.714 13.116 ( 5.559 3.764 0.000) 6.714 13.177 ( -6.244 -1.711 0.000) 6.474 13.177 ( 6.244 -1.711 0.000) 6.474 14.007 ( -1.300 1.505 0.000) 1.989 14.007 ( 1.300 1.505 0.000) 1.989 14.078 ( -1.104 -4.464 0.000) 4.599 14.078 ( 1.104 -4.464 0.000) 4.599 15.084 ( -0.610 11.829 0.000) 11.845 15.084 ( 0.610 11.829 0.000) 11.845 15.240 ( -4.177 -3.260 0.000) 5.298 15.240 ( 4.177 -3.260 0.000) 5.298 20.862 ( -6.183 3.901 0.000) 7.311 20.862 ( 6.183 3.901 0.000) 7.311 20.978 ( -4.815 -7.131 0.000) 8.604 20.978 ( 4.815 -7.131 0.000) 8.604 22.012 ( -6.051 1.272 0.000) 6.183 22.012 ( 6.051 1.272 0.000) 6.183 22.035 ( -7.226 -0.798 0.000) 7.270 22.035 ( 7.226 -0.798 0.000) 7.270 22.887 ( -3.768 6.500 0.000) 7.513 22.887 ( 3.768 6.500 0.000) 7.513 23.002 ( -6.779 -4.423 0.000) 8.095 23.002 ( 6.779 -4.423 0.000) 8.095 25.946 ( -3.328 7.940 0.000) 8.609 25.946 ( 3.328 7.940 0.000) 8.609 26.071 ( -2.987 -3.558 0.000) 4.645 26.071 ( 2.987 -3.558 0.000) 4.645 27.360 ( -10.566 5.513 0.000) 11.918 27.360 ( 10.566 5.513 0.000) 11.918 27.477 ( -11.238 -5.208 0.000) 12.386 27.477 ( 11.238 -5.208 0.000) 12.386 ======================= Grid point 49 (17/64) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 0.000 0.000 34.127) 34.127 0.700 ( 0.000 0.000 35.838) 35.838 1.047 ( 0.000 0.000 53.080) 53.080 1.704 ( 0.000 0.000 6.218) 6.218 1.974 ( 0.000 0.000 -4.959) 4.959 2.701 ( 0.000 0.000 -5.257) 5.257 2.864 ( 0.000 0.000 -5.508) 5.508 2.941 ( 0.000 0.000 -3.898) 3.898 3.135 ( 0.000 0.000 -15.262) 15.262 3.315 ( 0.000 0.000 7.497) 7.497 3.521 ( 0.000 0.000 -11.312) 11.312 3.627 ( 0.000 0.000 6.147) 6.147 3.636 ( 0.000 0.000 -1.202) 1.202 3.712 ( 0.000 0.000 -9.624) 9.624 4.016 ( 0.000 0.000 -10.970) 10.970 4.534 ( 0.000 0.000 3.461) 3.461 4.542 ( 0.000 0.000 -12.652) 12.652 4.660 ( 0.000 0.000 -1.764) 1.764 4.669 ( 0.000 0.000 2.206) 2.206 4.834 ( 0.000 0.000 2.455) 2.455 5.311 ( 0.000 0.000 -1.489) 1.489 5.369 ( 0.000 0.000 5.050) 5.050 5.441 ( 0.000 0.000 -23.949) 23.949 5.546 ( 0.000 0.000 9.433) 9.433 5.670 ( 0.000 0.000 4.960) 4.960 5.733 ( 0.000 0.000 1.402) 1.402 5.803 ( 0.000 0.000 12.848) 12.848 5.858 ( 0.000 0.000 0.281) 0.281 6.362 ( 0.000 0.000 19.331) 19.331 6.574 ( 0.000 0.000 -1.860) 1.860 6.732 ( 0.000 0.000 -12.151) 12.151 6.781 ( 0.000 0.000 -3.508) 3.508 6.873 ( 0.000 0.000 -3.154) 3.154 6.948 ( 0.000 0.000 4.734) 4.734 7.074 ( 0.000 0.000 -5.707) 5.707 7.254 ( 0.000 0.000 -6.870) 6.870 7.447 ( 0.000 0.000 3.956) 3.956 7.499 ( 0.000 0.000 -3.517) 3.517 7.759 ( 0.000 0.000 2.409) 2.409 7.871 ( 0.000 0.000 0.663) 0.663 8.011 ( 0.000 0.000 21.705) 21.705 8.026 ( 0.000 0.000 -0.115) 0.115 8.153 ( 0.000 0.000 13.512) 13.512 8.222 ( 0.000 0.000 6.565) 6.565 8.345 ( 0.000 0.000 0.502) 0.502 8.601 ( 0.000 0.000 0.545) 0.545 8.962 ( 0.000 0.000 -2.116) 2.116 9.387 ( 0.000 0.000 -3.540) 3.540 9.661 ( 0.000 0.000 8.390) 8.390 9.820 ( 0.000 0.000 -7.847) 7.847 9.845 ( 0.000 0.000 -11.354) 11.354 10.504 ( 0.000 0.000 -3.329) 3.329 10.632 ( 0.000 0.000 12.660) 12.660 10.833 ( 0.000 0.000 -13.008) 13.008 10.987 ( 0.000 0.000 -7.592) 7.592 11.244 ( 0.000 0.000 6.544) 6.544 11.272 ( 0.000 0.000 -1.344) 1.344 11.567 ( 0.000 0.000 -2.153) 2.153 12.113 ( 0.000 0.000 7.908) 7.908 12.454 ( 0.000 0.000 -1.001) 1.001 12.546 ( 0.000 0.000 -3.406) 3.406 12.698 ( 0.000 0.000 -20.987) 20.987 12.770 ( 0.000 0.000 3.600) 3.600 12.878 ( 0.000 0.000 -20.341) 20.341 13.061 ( 0.000 0.000 2.378) 2.378 13.383 ( 0.000 0.000 9.473) 9.473 13.434 ( 0.000 0.000 -9.049) 9.049 13.480 ( 0.000 0.000 5.760) 5.760 13.827 ( 0.000 0.000 -5.049) 5.049 14.238 ( 0.000 0.000 2.121) 2.121 14.260 ( 0.000 0.000 6.071) 6.071 14.308 ( 0.000 0.000 2.775) 2.775 14.382 ( 0.000 0.000 10.798) 10.798 14.420 ( 0.000 0.000 8.089) 8.089 15.693 ( 0.000 0.000 -2.198) 2.198 15.903 ( 0.000 0.000 -3.041) 3.041 20.029 ( 0.000 0.000 0.279) 0.279 20.172 ( 0.000 0.000 -1.483) 1.483 21.746 ( 0.000 0.000 0.605) 0.605 21.766 ( 0.000 0.000 2.046) 2.046 21.906 ( 0.000 0.000 0.207) 0.207 21.924 ( 0.000 0.000 0.276) 0.276 21.943 ( 0.000 0.000 -0.217) 0.217 21.962 ( 0.000 0.000 -0.165) 0.165 22.222 ( 0.000 0.000 -1.941) 1.941 22.423 ( 0.000 0.000 -1.534) 1.534 22.517 ( 0.000 0.000 5.113) 5.113 22.788 ( 0.000 0.000 -0.284) 0.284 24.372 ( 0.000 0.000 4.115) 4.115 25.402 ( 0.000 0.000 -13.517) 13.517 26.093 ( 0.000 0.000 5.610) 5.610 26.589 ( 0.000 0.000 -3.771) 3.771 26.800 ( 0.000 0.000 3.088) 3.088 26.850 ( 0.000 0.000 2.965) 2.965 28.014 ( 0.000 0.000 2.283) 2.283 28.468 ( 0.000 0.000 -3.842) 3.842 ======================= Grid point 50 (18/64) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 17.549 0.000 22.784) 28.759 0.933 ( 24.013 0.000 21.000) 31.901 1.589 ( 37.796 0.000 33.046) 50.205 1.867 ( 13.791 0.000 5.384) 14.804 1.993 ( 1.139 0.000 -4.791) 4.924 2.690 ( -0.904 0.000 -2.829) 2.970 2.798 ( -0.242 0.000 -11.617) 11.619 2.873 ( -5.879 0.000 -4.982) 7.706 3.043 ( -7.662 0.000 -14.272) 16.198 3.322 ( -12.382 0.000 -5.817) 13.680 3.350 ( 2.468 0.000 5.890) 6.386 3.502 ( -6.316 0.000 -3.177) 7.070 3.557 ( -5.465 0.000 7.041) 8.913 3.925 ( -6.175 0.000 -9.552) 11.374 3.960 ( 11.485 0.000 -11.996) 16.608 4.460 ( -4.695 0.000 -7.284) 8.666 4.575 ( 1.319 0.000 -1.808) 2.238 4.700 ( 6.214 0.000 1.757) 6.457 4.733 ( -7.047 0.000 -2.822) 7.591 4.870 ( 14.989 0.000 -1.499) 15.064 5.087 ( -15.435 0.000 2.733) 15.675 5.329 ( -6.379 0.000 -0.378) 6.390 5.399 ( -7.813 0.000 -0.158) 7.815 5.489 ( 4.852 0.000 -16.426) 17.127 5.742 ( 0.726 0.000 1.029) 1.259 5.819 ( -0.236 0.000 7.062) 7.066 5.880 ( 3.120 0.000 5.236) 6.095 5.909 ( 12.561 0.000 11.629) 17.118 6.353 ( 2.732 0.000 15.661) 15.898 6.384 ( -21.920 0.000 -7.133) 23.052 6.598 ( -0.559 0.000 6.326) 6.350 6.733 ( -4.121 0.000 -1.263) 4.310 6.915 ( -16.714 0.000 -9.230) 19.093 6.945 ( 0.300 0.000 3.221) 3.235 7.095 ( 6.360 0.000 -0.232) 6.364 7.117 ( -0.770 0.000 -2.886) 2.987 7.521 ( -7.423 0.000 6.338) 9.761 7.559 ( -3.985 0.000 -3.255) 5.146 7.674 ( -2.048 0.000 2.758) 3.435 8.033 ( 2.562 0.000 -1.100) 2.788 8.082 ( 8.247 0.000 15.544) 17.596 8.094 ( -11.696 0.000 7.155) 13.711 8.295 ( 4.406 0.000 2.780) 5.210 8.342 ( 4.223 0.000 9.193) 10.116 8.584 ( 13.941 0.000 -10.585) 17.504 8.887 ( 36.644 0.000 -40.559) 54.661 9.178 ( 17.693 0.000 -13.105) 22.017 9.493 ( 9.074 0.000 -3.684) 9.794 9.657 ( 2.029 0.000 9.626) 9.838 9.829 ( -0.495 0.000 -8.392) 8.407 9.860 ( 3.373 0.000 -9.281) 9.875 10.535 ( -8.585 0.000 11.383) 14.257 10.548 ( 2.936 0.000 -3.031) 4.220 10.718 ( -9.905 0.000 -9.441) 13.684 11.036 ( 5.024 0.000 -6.462) 8.186 11.299 ( 3.174 0.000 1.942) 3.721 11.332 ( 5.524 0.000 -1.865) 5.830 11.567 ( 0.607 0.000 -1.727) 1.831 12.100 ( -2.213 0.000 3.431) 4.083 12.463 ( 0.802 0.000 -1.044) 1.316 12.500 ( -23.503 0.000 -3.288) 23.732 12.546 ( -0.117 0.000 -3.002) 3.004 12.682 ( -5.780 0.000 -14.825) 15.912 12.804 ( 3.326 0.000 2.990) 4.473 13.015 ( -3.781 0.000 3.875) 5.414 13.247 ( -5.071 0.000 16.249) 17.022 13.383 ( -4.590 0.000 -7.633) 8.907 13.658 ( 7.380 0.000 1.096) 7.461 13.825 ( -0.387 0.000 8.447) 8.456 13.918 ( -12.947 0.000 14.848) 19.700 14.261 ( 0.312 0.000 5.017) 5.027 14.317 ( 0.581 0.000 2.931) 2.988 14.364 ( 4.839 0.000 0.180) 4.842 14.600 ( 3.296 0.000 13.183) 13.589 14.879 ( -22.985 0.000 25.943) 34.661 15.621 ( -6.483 0.000 -2.376) 6.905 20.195 ( 14.757 0.000 1.114) 14.799 20.745 ( 12.670 0.000 -9.181) 15.647 21.689 ( -4.417 0.000 -0.458) 4.440 21.736 ( -3.499 0.000 2.099) 4.080 21.905 ( -0.127 0.000 0.229) 0.262 21.920 ( -0.320 0.000 0.258) 0.411 21.946 ( 0.228 0.000 -0.207) 0.308 21.962 ( -0.054 0.000 -0.172) 0.180 22.229 ( 7.391 0.000 1.691) 7.582 22.488 ( 0.144 0.000 2.995) 2.998 22.810 ( 2.547 0.000 0.103) 2.549 23.206 ( 18.492 0.000 -19.841) 27.122 24.851 ( 28.921 0.000 -33.029) 43.901 25.407 ( 0.487 0.000 -13.607) 13.616 26.039 ( -3.903 0.000 3.981) 5.575 26.370 ( -11.187 0.000 4.895) 12.211 26.900 ( 5.516 0.000 0.895) 5.588 27.044 ( 10.156 0.000 -11.104) 15.048 27.974 ( -4.094 0.000 2.004) 4.558 28.158 ( -19.072 0.000 11.156) 22.096 ======================= Grid point 51 (19/64) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( 21.122 0.000 11.000) 23.815 1.543 ( 29.949 0.000 7.747) 30.935 1.964 ( -5.163 0.000 -2.645) 5.801 2.220 ( 17.210 0.000 3.266) 17.517 2.323 ( 20.230 0.000 11.024) 23.039 2.659 ( -1.940 0.000 -1.931) 2.737 2.734 ( -5.903 0.000 -6.954) 9.121 2.741 ( -3.665 0.000 -8.268) 9.044 2.844 ( -10.508 0.000 -10.394) 14.780 3.084 ( -11.172 0.000 0.308) 11.176 3.389 ( 0.928 0.000 4.953) 5.039 3.457 ( -2.775 0.000 7.290) 7.800 3.492 ( 11.095 0.000 -3.216) 11.552 3.880 ( 4.364 0.000 -10.422) 11.299 4.142 ( 5.042 0.000 -12.060) 13.072 4.357 ( -4.864 0.000 -7.188) 8.679 4.475 ( -10.267 0.000 -4.683) 11.285 4.662 ( -4.418 0.000 0.714) 4.475 4.772 ( -8.881 0.000 -5.604) 10.501 4.911 ( 13.417 0.000 1.713) 13.526 5.061 ( -17.118 0.000 1.627) 17.195 5.258 ( 19.707 0.000 -1.958) 19.804 5.291 ( -0.673 0.000 0.173) 0.694 5.519 ( -3.392 0.000 -6.413) 7.255 5.709 ( -11.184 0.000 -1.973) 11.357 5.781 ( -0.924 0.000 2.960) 3.101 5.888 ( -7.070 0.000 6.414) 9.546 6.014 ( -4.007 0.000 1.315) 4.218 6.124 ( 8.926 0.000 10.865) 14.062 6.511 ( -4.197 0.000 12.243) 12.942 6.537 ( -13.138 0.000 -8.700) 15.758 6.588 ( 13.983 0.000 8.324) 16.272 6.620 ( -7.918 0.000 -0.343) 7.925 6.964 ( 1.904 0.000 2.333) 3.011 7.079 ( -2.508 0.000 -0.696) 2.603 7.222 ( 4.580 0.000 -0.098) 4.581 7.306 ( -12.194 0.000 2.264) 12.403 7.422 ( -6.471 0.000 1.203) 6.582 7.607 ( -2.751 0.000 4.587) 5.349 7.800 ( -13.162 0.000 7.149) 14.978 8.077 ( 2.890 0.000 0.691) 2.972 8.240 ( -2.531 0.000 1.593) 2.991 8.331 ( 9.405 0.000 2.010) 9.617 8.506 ( 4.844 0.000 7.992) 9.346 8.860 ( 13.937 0.000 0.919) 13.967 9.335 ( -3.404 0.000 -2.993) 4.533 9.453 ( 18.986 0.000 -26.076) 32.255 9.719 ( 10.848 0.000 -3.007) 11.257 9.847 ( 5.377 0.000 -15.718) 16.612 9.898 ( 8.541 0.000 -2.488) 8.896 10.008 ( 15.401 0.000 -11.370) 19.143 10.287 ( -13.707 0.000 8.771) 16.273 10.468 ( -12.953 0.000 -4.792) 13.811 10.558 ( -3.614 0.000 -4.411) 5.703 11.165 ( 6.198 0.000 -6.162) 8.740 11.331 ( -0.481 0.000 -2.357) 2.405 11.496 ( 9.307 0.000 -3.841) 10.068 11.606 ( 3.157 0.000 -2.054) 3.766 11.967 ( -10.615 0.000 -3.109) 11.061 12.043 ( -15.642 0.000 -1.432) 15.708 12.486 ( 1.280 0.000 -1.206) 1.759 12.537 ( -0.778 0.000 -2.174) 2.309 12.652 ( 2.609 0.000 -1.926) 3.243 12.907 ( -6.215 0.000 2.892) 6.854 12.912 ( 6.601 0.000 1.263) 6.721 13.211 ( 1.753 0.000 19.612) 19.690 13.249 ( -7.580 0.000 -4.505) 8.818 13.538 ( -11.900 0.000 16.210) 20.109 13.848 ( 8.185 0.000 -1.916) 8.406 14.051 ( 7.904 0.000 -0.585) 7.925 14.278 ( 1.170 0.000 3.599) 3.784 14.321 ( -0.299 0.000 2.760) 2.776 14.361 ( -4.865 0.000 10.221) 11.319 14.490 ( -4.884 0.000 7.931) 9.315 14.908 ( 11.406 0.000 4.766) 12.361 15.432 ( -10.810 0.000 -2.249) 11.041 20.559 ( 16.734 0.000 3.412) 17.079 20.874 ( 1.885 0.000 0.707) 2.013 21.593 ( -3.491 0.000 -0.693) 3.560 21.647 ( -4.526 0.000 0.514) 4.555 21.903 ( -0.016 0.000 0.263) 0.263 21.912 ( -0.391 0.000 0.260) 0.470 21.951 ( 0.259 0.000 -0.210) 0.333 21.960 ( -0.123 0.000 -0.189) 0.225 22.396 ( 6.374 0.000 2.473) 6.837 22.490 ( -0.095 0.000 3.213) 3.214 22.921 ( 8.427 0.000 1.037) 8.491 23.308 ( -3.474 0.000 -2.318) 4.176 25.270 ( 11.628 0.000 -24.038) 26.702 25.420 ( 0.531 0.000 -13.563) 13.574 25.969 ( -1.763 0.000 -1.972) 2.645 26.154 ( -9.028 0.000 -0.023) 9.028 27.035 ( 6.847 0.000 0.859) 6.901 27.201 ( 4.476 0.000 -6.836) 8.171 27.793 ( -11.270 0.000 10.106) 15.138 27.862 ( -8.093 0.000 0.954) 8.150 ======================= Grid point 52 (20/64) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( -16.384 0.000 4.000) 16.865 1.728 ( 16.384 0.000 4.000) 16.865 2.144 ( -24.384 0.000 0.955) 24.403 2.144 ( 24.384 0.000 0.955) 24.403 2.560 ( -13.477 0.000 -5.002) 14.375 2.560 ( 13.477 0.000 -5.002) 14.375 2.661 ( -2.969 0.000 -3.701) 4.744 2.661 ( 2.969 0.000 -3.701) 4.744 2.868 ( -8.830 0.000 -0.121) 8.831 2.868 ( 8.830 0.000 -0.121) 8.831 3.416 ( -1.764 0.000 5.589) 5.860 3.416 ( 1.764 0.000 5.589) 5.860 3.915 ( -17.395 0.000 -9.226) 19.690 3.915 ( 17.395 0.000 -9.226) 19.690 4.176 ( -8.324 0.000 -0.710) 8.354 4.176 ( 8.324 0.000 -0.710) 8.354 4.437 ( -8.744 0.000 -11.468) 14.421 4.437 ( 8.744 0.000 -11.468) 14.421 4.776 ( -6.021 0.000 3.907) 7.178 4.776 ( 6.021 0.000 3.907) 7.178 5.269 ( -19.281 0.000 -0.248) 19.283 5.269 ( 19.281 0.000 -0.248) 19.283 5.382 ( -7.491 0.000 -2.766) 7.985 5.382 ( 7.491 0.000 -2.766) 7.985 5.682 ( -12.538 0.000 2.441) 12.773 5.682 ( 12.538 0.000 2.441) 12.773 5.883 ( -6.236 0.000 0.630) 6.267 5.883 ( 6.236 0.000 0.630) 6.267 6.330 ( -9.927 0.000 11.717) 15.357 6.330 ( 9.927 0.000 11.717) 15.357 6.463 ( -5.176 0.000 -3.171) 6.071 6.463 ( 5.176 0.000 -3.171) 6.071 6.948 ( -14.038 0.000 2.031) 14.184 6.948 ( 14.038 0.000 2.031) 14.184 7.045 ( -6.063 0.000 2.626) 6.608 7.045 ( 6.063 0.000 2.626) 6.608 7.309 ( -4.191 0.000 1.613) 4.491 7.309 ( 4.191 0.000 1.613) 4.491 7.611 ( -4.003 0.000 6.110) 7.305 7.611 ( 4.003 0.000 6.110) 7.305 8.157 ( -4.226 0.000 0.268) 4.235 8.157 ( 4.226 0.000 0.268) 4.235 8.500 ( -4.949 0.000 3.055) 5.816 8.500 ( 4.949 0.000 3.055) 5.816 9.147 ( -12.034 0.000 0.799) 12.061 9.147 ( 12.034 0.000 0.799) 12.061 9.782 ( -9.900 0.000 -19.807) 22.143 9.782 ( 9.900 0.000 -19.807) 22.143 9.971 ( -12.672 0.000 1.996) 12.829 9.971 ( 12.672 0.000 1.996) 12.829 10.177 ( -13.249 0.000 -0.535) 13.260 10.177 ( 13.249 0.000 -0.535) 13.260 10.363 ( -14.107 0.000 -8.805) 16.629 10.363 ( 14.107 0.000 -8.805) 16.629 11.279 ( -4.163 0.000 -4.952) 6.470 11.279 ( 4.163 0.000 -4.952) 6.470 11.673 ( -2.878 0.000 -4.155) 5.054 11.673 ( 2.878 0.000 -4.155) 5.054 11.806 ( -4.203 0.000 -4.063) 5.846 11.806 ( 4.203 0.000 -4.063) 5.846 12.514 ( -1.262 0.000 -1.552) 2.001 12.514 ( 1.262 0.000 -1.552) 2.001 12.762 ( -6.710 0.000 2.404) 7.128 12.762 ( 6.710 0.000 2.404) 7.128 13.075 ( -8.248 0.000 -1.304) 8.350 13.075 ( 8.248 0.000 -1.304) 8.350 13.319 ( -8.049 0.000 18.779) 20.431 13.319 ( 8.049 0.000 18.779) 20.431 14.032 ( -7.872 0.000 -5.094) 9.377 14.032 ( 7.872 0.000 -5.094) 9.377 14.305 ( -1.179 0.000 2.827) 3.063 14.305 ( 1.179 0.000 2.827) 3.063 14.380 ( -5.739 0.000 11.123) 12.516 14.380 ( 5.739 0.000 11.123) 12.516 15.176 ( -12.734 0.000 -0.468) 12.742 15.176 ( 12.734 0.000 -0.468) 12.742 20.826 ( -7.186 0.000 3.770) 8.115 20.826 ( 7.186 0.000 3.770) 8.115 21.570 ( -1.712 0.000 -0.576) 1.806 21.570 ( 1.712 0.000 -0.576) 1.806 21.905 ( -0.226 0.000 0.272) 0.354 21.905 ( 0.226 0.000 0.272) 0.354 21.956 ( -0.200 0.000 -0.206) 0.288 21.956 ( 0.200 0.000 -0.206) 0.288 22.476 ( -1.571 0.000 3.066) 3.445 22.476 ( 1.571 0.000 3.066) 3.445 23.144 ( -10.636 0.000 1.204) 10.704 23.144 ( 10.636 0.000 1.204) 10.704 25.410 ( -2.399 0.000 -14.544) 14.740 25.410 ( 2.399 0.000 -14.544) 14.740 25.998 ( -4.795 0.000 -4.940) 6.885 25.998 ( 4.795 0.000 -4.940) 6.885 27.184 ( -5.926 0.000 1.221) 6.050 27.184 ( 5.926 0.000 1.221) 6.050 27.714 ( -4.031 0.000 2.139) 4.564 27.714 ( 4.031 0.000 2.139) 4.564 ======================= Grid point 56 (21/64) ======================= q-point: ( 0.00 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 0.000 13.968 24.398) 28.113 0.985 ( 0.000 20.180 23.985) 31.345 1.814 ( 0.000 56.204 28.173) 62.870 2.010 ( 0.000 22.269 5.737) 22.996 2.214 ( 0.000 19.305 -6.377) 20.331 2.825 ( 0.000 -2.265 -4.252) 4.818 3.112 ( 0.000 31.469 -5.228) 31.901 3.252 ( 0.000 23.286 -0.977) 23.306 3.349 ( 0.000 15.844 -10.702) 19.120 3.401 ( 0.000 -5.994 -17.121) 18.140 3.423 ( 0.000 9.394 5.325) 10.798 3.574 ( 0.000 -5.479 -0.815) 5.540 3.643 ( 0.000 -3.598 -2.607) 4.443 3.768 ( 0.000 10.178 2.727) 10.537 3.957 ( 0.000 -3.472 -12.032) 12.523 4.559 ( 0.000 2.638 5.031) 5.681 4.563 ( 0.000 1.488 -11.161) 11.260 4.659 ( 0.000 -0.686 0.986) 1.202 4.758 ( 0.000 7.701 -4.166) 8.755 4.834 ( 0.000 0.178 2.603) 2.609 5.306 ( 0.000 -0.267 -2.726) 2.739 5.334 ( 0.000 -3.079 0.633) 3.143 5.392 ( 0.000 -2.170 -15.414) 15.566 5.474 ( 0.000 -5.152 8.443) 9.891 5.592 ( 0.000 -6.957 3.209) 7.661 5.782 ( 0.000 3.967 1.246) 4.158 5.807 ( 0.000 -2.538 11.375) 11.655 5.971 ( 0.000 3.738 3.367) 5.031 6.273 ( 0.000 -17.972 -5.905) 18.917 6.451 ( 0.000 8.422 11.236) 14.042 6.611 ( 0.000 -13.237 0.761) 13.259 6.658 ( 0.000 -10.890 1.075) 10.943 6.879 ( 0.000 0.221 -3.007) 3.015 7.024 ( 0.000 -5.295 -3.744) 6.485 7.258 ( 0.000 1.130 -10.121) 10.184 7.377 ( 0.000 0.484 5.953) 5.972 7.433 ( 0.000 16.111 -2.710) 16.337 7.600 ( 0.000 4.374 -9.061) 10.061 7.658 ( 0.000 -5.357 5.247) 7.498 7.801 ( 0.000 5.715 0.205) 5.719 8.082 ( 0.000 -1.623 7.466) 7.641 8.168 ( 0.000 11.076 13.870) 17.750 8.173 ( 0.000 2.272 13.898) 14.082 8.563 ( 0.000 1.723 1.863) 2.538 8.595 ( 0.000 9.590 2.838) 10.001 8.863 ( 0.000 2.401 -10.154) 10.434 9.093 ( 0.000 34.368 -34.701) 48.840 9.374 ( 0.000 -1.307 -2.426) 2.755 9.678 ( 0.000 1.889 7.205) 7.449 9.811 ( 0.000 -0.218 -6.459) 6.463 9.898 ( 0.000 2.079 -23.052) 23.145 10.306 ( 0.000 -11.352 2.425) 11.608 10.584 ( 0.000 -6.623 5.409) 8.551 10.837 ( 0.000 -0.710 -13.497) 13.516 10.986 ( 0.000 -3.177 -6.773) 7.481 11.192 ( 0.000 -4.582 2.256) 5.107 11.302 ( 0.000 3.596 2.421) 4.335 11.523 ( 0.000 -1.507 -1.875) 2.405 12.073 ( 0.000 -3.856 5.980) 7.115 12.372 ( 0.000 -14.258 9.542) 17.156 12.560 ( 0.000 9.295 -2.447) 9.612 12.608 ( 0.000 0.635 -2.535) 2.613 12.781 ( 0.000 -13.907 -13.576) 19.435 12.788 ( 0.000 0.726 -17.661) 17.676 13.064 ( 0.000 -8.349 -6.712) 10.712 13.065 ( 0.000 -2.804 -0.188) 2.810 13.619 ( 0.000 15.795 -3.138) 16.104 13.844 ( 0.000 10.555 0.599) 10.572 13.845 ( 0.000 -2.624 8.044) 8.461 14.204 ( 0.000 -1.997 4.623) 5.036 14.279 ( 0.000 1.976 6.488) 6.782 14.373 ( 0.000 1.661 5.064) 5.330 14.457 ( 0.000 10.983 -0.072) 10.983 14.461 ( 0.000 5.016 5.095) 7.150 15.411 ( 0.000 -21.687 25.094) 33.167 15.655 ( 0.000 -3.617 -2.502) 4.398 20.019 ( 0.000 -0.145 -0.284) 0.318 20.161 ( 0.000 -0.961 -1.393) 1.692 21.104 ( 0.000 -15.450 19.668) 25.011 21.516 ( 0.000 -13.669 1.259) 13.727 21.744 ( 0.000 -1.504 0.061) 1.505 21.865 ( 0.000 -3.840 -0.685) 3.900 22.004 ( 0.000 5.019 1.165) 5.152 22.122 ( 0.000 10.094 -2.101) 10.310 22.361 ( 0.000 10.034 2.176) 10.267 22.553 ( 0.000 4.583 5.008) 6.788 22.773 ( 0.000 -0.708 -1.024) 1.245 23.311 ( 0.000 10.685 -11.846) 15.953 25.145 ( 0.000 38.034 -46.894) 60.379 25.442 ( 0.000 3.780 -13.677) 14.190 26.153 ( 0.000 5.478 5.506) 7.767 26.652 ( 0.000 3.924 -5.100) 6.435 26.810 ( 0.000 1.017 3.403) 3.552 26.900 ( 0.000 4.257 2.156) 4.771 28.019 ( 0.000 0.353 2.113) 2.142 28.188 ( 0.000 -14.889 13.655) 20.203 ======================= Grid point 57 (22/64) ======================= q-point: ( 0.17 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 20.125 15.468 12.987) 28.512 1.250 ( 20.434 15.978 19.856) 32.667 2.007 ( 16.586 35.488 13.099) 41.305 2.202 ( 12.760 28.315 8.273) 32.140 2.250 ( 6.624 20.953 -0.667) 21.985 2.721 ( -2.859 -3.954 -8.124) 9.477 3.061 ( -5.177 24.910 -2.248) 25.542 3.157 ( -7.851 21.345 -3.921) 23.079 3.231 ( -7.353 1.893 -8.388) 11.314 3.291 ( -5.662 16.466 -7.787) 19.074 3.431 ( -3.306 5.691 3.666) 7.534 3.504 ( -3.597 4.747 -2.686) 6.534 3.646 ( -6.732 4.452 4.351) 9.169 3.845 ( 10.966 -7.177 -8.302) 15.514 3.915 ( -3.619 0.126 -7.738) 8.543 4.475 ( -5.304 1.693 -7.917) 9.679 4.609 ( 1.863 2.101 -1.502) 3.185 4.654 ( -5.292 -0.579 -3.493) 6.367 4.790 ( 2.729 2.815 2.567) 4.687 4.893 ( 12.016 2.316 -3.245) 12.660 5.066 ( -14.795 -1.907 1.887) 15.036 5.304 ( -7.351 -2.055 -1.358) 7.753 5.341 ( -6.392 -4.851 -0.092) 8.025 5.441 ( 1.111 -4.055 -10.136) 10.974 5.740 ( 3.860 -6.286 3.061) 7.987 5.806 ( 3.290 3.360 2.651) 5.398 5.892 ( 3.876 -0.660 8.343) 9.223 5.999 ( 8.133 3.907 3.429) 9.653 6.255 ( -4.899 -9.821 3.872) 11.638 6.339 ( -8.870 -0.880 5.114) 10.277 6.513 ( 2.001 -2.364 1.578) 3.476 6.673 ( -1.062 -9.691 4.217) 10.622 6.811 ( -5.455 -0.363 -0.075) 5.468 6.996 ( -17.834 1.097 -5.655) 18.741 7.105 ( -3.411 -1.590 -0.401) 3.785 7.399 ( -7.454 -1.999 2.006) 7.973 7.424 ( -0.512 12.268 0.174) 12.280 7.588 ( 11.092 -5.417 0.484) 12.353 7.772 ( 0.916 1.398 -2.704) 3.179 7.809 ( 1.885 1.896 -1.710) 3.173 7.960 ( -7.508 -3.827 5.706) 10.177 8.202 ( 4.298 9.749 11.373) 15.584 8.302 ( 6.606 1.598 10.809) 12.768 8.521 ( -4.888 11.237 1.935) 12.406 8.653 ( 8.382 2.219 1.344) 8.774 9.113 ( 16.573 -5.093 -7.555) 18.913 9.172 ( 8.718 13.435 -23.034) 28.054 9.565 ( 14.204 4.892 -12.784) 19.726 9.650 ( -1.706 0.865 7.935) 8.162 9.820 ( -0.046 -1.010 -9.232) 9.287 9.912 ( 2.540 2.583 -18.179) 18.537 10.333 ( 1.077 -11.084 2.710) 11.461 10.488 ( -8.344 -6.612 4.261) 11.467 10.733 ( -7.273 -1.889 -8.249) 11.159 11.066 ( 6.086 0.492 -8.918) 10.808 11.249 ( 3.830 -5.257 -0.057) 6.504 11.350 ( 4.368 2.694 0.662) 5.174 11.547 ( 2.346 -0.128 -2.416) 3.370 12.057 ( -2.364 -4.358 1.567) 5.200 12.253 ( -10.172 -9.172 5.465) 14.746 12.557 ( -0.938 4.859 -5.015) 7.046 12.606 ( -0.026 0.806 -2.345) 2.480 12.735 ( -1.894 -2.821 -3.155) 4.637 12.797 ( 0.124 -4.846 -14.388) 15.183 12.975 ( -5.050 -0.160 -5.983) 7.830 13.119 ( 1.420 -8.463 0.036) 8.582 13.456 ( -11.055 15.194 6.099) 19.755 13.756 ( -9.307 -4.655 14.808) 18.099 13.952 ( 5.728 7.839 -0.890) 9.749 14.098 ( -4.715 13.506 7.602) 16.200 14.256 ( -1.392 -0.150 4.320) 4.541 14.261 ( 0.920 -1.430 7.078) 7.280 14.470 ( 2.351 8.757 -1.615) 9.210 14.637 ( 1.937 4.138 9.752) 10.769 14.896 ( -17.130 2.452 21.663) 27.726 15.591 ( -5.780 -2.901 -2.634) 6.983 20.193 ( 14.828 -0.011 0.801) 14.850 20.694 ( 19.081 -5.722 -10.586) 22.558 21.250 ( 11.011 -25.083 9.915) 29.132 21.508 ( -0.974 -14.188 1.843) 14.341 21.760 ( 3.389 -1.814 0.080) 3.845 21.889 ( 1.682 -2.737 -0.153) 3.216 21.997 ( -0.612 4.756 1.041) 4.907 22.109 ( -1.298 9.559 -1.744) 9.803 22.420 ( 5.087 9.866 2.030) 11.284 22.556 ( 0.325 5.203 4.888) 7.147 22.805 ( 2.842 -0.673 -0.409) 2.949 23.333 ( 0.810 3.683 -7.421) 8.324 25.239 ( 7.236 23.674 -37.987) 45.341 25.450 ( 0.685 4.046 -13.829) 14.425 26.089 ( -4.742 4.605 4.443) 7.965 26.417 ( -12.193 3.761 4.659) 13.584 26.918 ( 5.465 1.497 0.252) 5.672 27.062 ( 9.421 1.558 -7.870) 12.374 27.966 ( -5.971 -1.493 4.376) 7.552 28.028 ( -11.263 -7.529 11.324) 17.657 ======================= Grid point 58 (23/64) ======================= q-point: ( 0.33 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( 21.875 8.275 3.697) 23.679 1.708 ( 19.337 19.413 13.152) 30.393 2.270 ( 0.978 21.809 -4.316) 22.253 2.406 ( 17.274 15.502 -2.221) 23.316 2.593 ( 8.200 26.103 9.196) 28.865 2.689 ( -0.354 -3.372 -8.714) 9.350 2.918 ( -7.261 14.878 -3.442) 16.909 2.976 ( -7.169 12.776 -5.161) 15.532 3.121 ( -5.642 14.028 -2.315) 15.297 3.154 ( -6.151 28.692 -0.850) 29.356 3.376 ( 2.103 -0.121 0.816) 2.259 3.477 ( 1.899 4.178 3.559) 5.808 3.589 ( 3.562 6.943 5.323) 9.446 3.834 ( 3.662 -2.232 -9.056) 10.020 4.094 ( 7.011 -5.851 -7.447) 11.784 4.365 ( -4.887 1.154 -7.349) 8.901 4.490 ( -7.236 2.976 -6.869) 10.411 4.617 ( -2.121 -2.411 1.101) 3.395 4.742 ( -11.374 -0.930 -6.533) 13.150 4.958 ( 0.668 2.151 2.384) 3.279 5.028 ( -5.313 -2.586 -0.689) 5.949 5.108 ( -0.052 -7.332 -1.169) 7.425 5.344 ( -0.184 -9.201 -3.645) 9.899 5.396 ( 6.794 -0.290 1.096) 6.888 5.680 ( -11.924 -5.131 -3.170) 13.363 5.864 ( -2.150 4.087 5.554) 7.223 5.932 ( 1.409 5.403 4.054) 6.900 6.036 ( 3.022 1.714 1.954) 3.986 6.245 ( 5.622 8.118 5.412) 11.261 6.398 ( 2.475 -6.926 4.619) 8.685 6.496 ( -12.531 -3.109 -0.340) 12.916 6.569 ( 2.294 -4.653 3.344) 6.172 6.627 ( -9.973 -1.072 3.810) 10.730 6.830 ( 7.665 -4.849 -0.073) 9.070 6.989 ( -7.093 -7.015 5.236) 11.267 7.258 ( -5.924 0.385 0.848) 5.997 7.362 ( -4.086 2.897 4.086) 6.464 7.538 ( -14.861 2.359 3.273) 15.399 7.695 ( 2.174 9.744 -1.089) 10.043 7.810 ( -4.590 7.362 0.304) 8.681 8.075 ( 10.872 -6.928 -4.461) 13.642 8.293 ( 3.520 4.341 7.051) 8.997 8.380 ( -0.775 4.385 -0.639) 4.498 8.460 ( 0.971 4.181 10.119) 10.991 8.901 ( 13.642 3.308 2.243) 14.215 9.349 ( -0.131 0.476 -5.688) 5.709 9.431 ( 14.127 -1.913 -12.054) 18.669 9.687 ( 9.587 -3.212 0.896) 10.151 9.811 ( -0.678 -3.452 -13.497) 13.948 9.839 ( 8.441 -5.096 -3.975) 10.631 10.042 ( 8.914 -0.613 -11.721) 14.738 10.252 ( -8.915 -1.478 4.206) 9.968 10.302 ( -6.887 -8.836 -1.729) 11.336 10.570 ( -8.541 -2.762 -5.470) 10.512 11.205 ( 6.097 1.956 -9.507) 11.462 11.306 ( 1.314 -3.151 -3.420) 4.832 11.493 ( 8.781 0.232 -2.246) 9.066 11.623 ( 4.687 2.394 -3.835) 6.512 11.936 ( -8.882 -5.274 -5.105) 11.522 11.999 ( -11.964 0.726 -0.874) 12.018 12.540 ( 0.409 0.239 -3.718) 3.748 12.603 ( -0.575 -1.424 -3.693) 4.000 12.747 ( 2.505 6.289 4.375) 8.060 12.799 ( 0.120 -1.323 -3.486) 3.730 12.890 ( -1.653 -3.689 -4.368) 5.952 13.079 ( -5.662 -4.172 0.378) 7.043 13.308 ( -1.283 6.437 15.665) 16.984 13.532 ( -9.690 -1.101 15.974) 18.716 14.036 ( 4.725 7.776 -1.204) 9.179 14.173 ( 5.043 1.547 6.841) 8.639 14.250 ( 0.544 -1.382 1.700) 2.257 14.301 ( 3.008 5.961 5.270) 8.507 14.425 ( -11.017 5.387 10.820) 16.355 14.489 ( -1.692 4.258 1.519) 4.827 14.960 ( 10.450 4.405 3.410) 11.842 15.423 ( -9.554 -0.946 -2.477) 9.915 20.557 ( 16.654 -0.049 2.794) 16.887 20.872 ( 2.164 -0.206 0.336) 2.199 21.371 ( 1.404 -16.031 -1.023) 16.125 21.461 ( -3.236 -12.849 0.638) 13.265 21.883 ( 5.297 -2.014 0.046) 5.667 21.928 ( 2.242 -0.687 0.178) 2.352 21.978 ( -1.074 3.823 0.802) 4.051 22.068 ( -2.450 7.163 -1.142) 7.656 22.532 ( 3.911 9.530 2.542) 10.610 22.567 ( 0.606 6.492 4.343) 7.834 22.914 ( 8.144 -0.679 0.750) 8.206 23.297 ( -4.695 -1.213 -1.197) 4.994 25.393 ( 6.149 10.052 -22.146) 25.086 25.470 ( 1.029 4.815 -13.523) 14.392 26.001 ( -2.544 2.775 -1.218) 3.957 26.184 ( -9.658 2.451 0.275) 9.968 27.051 ( 6.938 1.537 0.796) 7.151 27.224 ( 5.253 2.039 -5.716) 8.026 27.733 ( -10.430 -4.700 10.948) 15.835 27.846 ( -8.262 -1.301 0.622) 8.387 ======================= Grid point 59 (24/64) ======================= q-point: (-0.50 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.909 ( -5.530 7.954 1.821) 9.857 1.909 ( 5.530 7.954 1.821) 9.857 2.367 ( -12.024 22.380 1.767) 25.467 2.367 ( 12.024 22.380 1.767) 25.467 2.717 ( -9.563 11.633 -5.995) 16.208 2.717 ( 9.563 11.633 -5.995) 16.208 2.853 ( -5.925 4.914 -2.766) 8.179 2.853 ( 5.925 4.914 -2.766) 8.179 3.055 ( -1.621 28.754 0.050) 28.799 3.055 ( 1.621 28.754 0.050) 28.799 3.436 ( -3.820 2.551 4.313) 6.301 3.436 ( 3.820 2.551 4.313) 6.301 3.919 ( -14.876 0.613 -6.424) 16.215 3.919 ( 14.876 0.613 -6.424) 16.215 4.158 ( -13.915 -1.137 0.246) 13.964 4.158 ( 13.915 -1.137 0.246) 13.964 4.487 ( -6.028 5.275 -11.756) 14.225 4.487 ( 6.028 5.275 -11.756) 14.225 4.692 ( -6.553 -6.311 2.289) 9.381 4.692 ( 6.553 -6.311 2.289) 9.381 5.167 ( -7.898 -12.824 -0.095) 15.061 5.167 ( 7.898 -12.824 -0.095) 15.061 5.309 ( -15.953 0.086 -0.151) 15.954 5.309 ( 15.953 0.086 -0.151) 15.954 5.754 ( -11.603 4.220 1.293) 12.414 5.754 ( 11.603 4.220 1.293) 12.414 6.020 ( -9.419 8.087 0.350) 12.419 6.020 ( 9.419 8.087 0.350) 12.419 6.275 ( -7.495 -3.374 3.138) 8.798 6.275 ( 7.495 -3.374 3.138) 8.798 6.446 ( -7.731 -2.440 2.860) 8.597 6.446 ( 7.731 -2.440 2.860) 8.597 6.807 ( -10.634 -9.581 5.730) 15.418 6.807 ( 10.634 -9.581 5.730) 15.418 7.071 ( -12.891 3.375 0.509) 13.335 7.071 ( 12.891 3.375 0.509) 13.335 7.320 ( -2.309 -2.620 6.276) 7.183 7.320 ( 2.309 -2.620 6.276) 7.183 7.739 ( -2.366 12.409 -1.214) 12.691 7.739 ( 2.366 12.409 -1.214) 12.691 8.242 ( -5.735 2.342 -2.642) 6.735 8.242 ( 5.735 2.342 -2.642) 6.735 8.443 ( -3.658 0.203 6.803) 7.727 8.443 ( 3.658 0.203 6.803) 7.727 9.186 ( -11.913 3.384 1.316) 12.454 9.186 ( 11.913 3.384 1.316) 12.454 9.707 ( -9.922 -6.255 -12.643) 17.246 9.707 ( 9.922 -6.255 -12.643) 17.246 9.907 ( -6.780 -7.757 -3.462) 10.868 9.907 ( 6.780 -7.757 -3.462) 10.868 10.119 ( -8.365 -3.266 3.947) 9.809 10.119 ( 8.365 -3.266 3.947) 9.809 10.344 ( -11.881 -1.575 -9.181) 15.098 10.344 ( 11.881 -1.575 -9.181) 15.098 11.299 ( -2.323 0.417 -7.573) 7.932 11.299 ( 2.323 0.417 -7.573) 7.932 11.695 ( -7.192 -0.147 -5.192) 8.871 11.695 ( 7.192 -0.147 -5.192) 8.871 11.785 ( -5.250 1.135 -3.656) 6.498 11.785 ( 5.250 1.135 -3.656) 6.498 12.573 ( -2.029 -0.935 -3.955) 4.543 12.573 ( 2.029 -0.935 -3.955) 4.543 12.792 ( -1.126 3.066 2.860) 4.341 12.792 ( 1.126 3.066 2.860) 4.341 12.938 ( -5.813 -3.764 -0.838) 6.976 12.938 ( 5.813 -3.764 -0.838) 6.976 13.364 ( -5.701 1.677 16.511) 17.547 13.364 ( 5.701 1.677 16.511) 17.547 14.170 ( -6.480 1.923 2.701) 7.279 14.170 ( 6.480 1.923 2.701) 7.279 14.260 ( -1.232 1.258 1.365) 2.228 14.260 ( 1.232 1.258 1.365) 2.228 14.415 ( -5.141 6.623 6.741) 10.758 14.415 ( 5.141 6.623 6.741) 10.758 15.197 ( -11.153 1.811 -0.878) 11.333 15.197 ( 11.153 1.811 -0.878) 11.333 20.824 ( -7.279 -0.141 3.350) 8.014 20.824 ( 7.279 -0.141 3.350) 8.014 21.397 ( -2.045 -12.218 -1.130) 12.439 21.397 ( 2.045 -12.218 -1.130) 12.439 21.943 ( -1.557 2.145 0.365) 2.675 21.943 ( 1.557 2.145 0.365) 2.675 22.006 ( -3.313 2.780 -0.470) 4.350 22.006 ( 3.313 2.780 -0.470) 4.350 22.572 ( -0.460 8.029 3.487) 8.765 22.572 ( 0.460 8.029 3.487) 8.765 23.130 ( -10.312 -1.335 1.138) 10.460 23.130 ( 10.312 -1.335 1.138) 10.460 25.475 ( -1.349 6.074 -13.512) 14.876 25.475 ( 1.349 6.074 -13.512) 14.876 26.020 ( -4.779 1.812 -4.655) 6.913 26.020 ( 4.779 1.812 -4.655) 6.913 27.208 ( -6.534 2.298 1.589) 7.106 27.208 ( 6.534 2.298 1.589) 7.106 27.679 ( -5.442 -2.992 2.249) 6.605 27.679 ( 5.442 -2.992 2.249) 6.605 ======================= Grid point 63 (25/64) ======================= q-point: ( 0.00 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 0.000 21.099 8.617) 22.791 1.485 ( 0.000 25.953 6.589) 26.776 2.413 ( 0.000 -4.683 -9.100) 10.234 2.436 ( 0.000 16.393 4.883) 17.105 2.826 ( 0.000 24.426 5.429) 25.022 3.084 ( 0.000 -18.610 -16.610) 24.945 3.130 ( 0.000 41.014 11.400) 42.569 3.433 ( 0.000 -4.068 -1.052) 4.202 3.549 ( 0.000 8.296 6.029) 10.255 3.584 ( 0.000 13.082 -3.900) 13.650 3.613 ( 0.000 2.227 4.168) 4.726 3.806 ( 0.000 10.686 -9.192) 14.095 4.009 ( 0.000 18.979 -5.846) 19.859 4.021 ( 0.000 23.559 -6.076) 24.330 4.033 ( 0.000 18.757 -0.571) 18.766 4.562 ( 0.000 -1.201 -4.116) 4.288 4.638 ( 0.000 4.363 3.809) 5.792 4.666 ( 0.000 0.538 -0.907) 1.054 4.868 ( 0.000 4.243 -0.766) 4.312 4.940 ( 0.000 8.785 -10.257) 13.505 5.229 ( 0.000 -7.585 2.744) 8.066 5.301 ( 0.000 -0.832 -5.004) 5.072 5.361 ( 0.000 0.021 0.310) 0.311 5.381 ( 0.000 -1.853 -5.007) 5.339 5.401 ( 0.000 -9.955 -0.850) 9.991 5.701 ( 0.000 -6.175 5.486) 8.260 5.821 ( 0.000 -4.562 0.514) 4.591 5.904 ( 0.000 -14.963 -0.178) 14.964 5.986 ( 0.000 -2.285 10.706) 10.947 6.390 ( 0.000 -5.600 4.997) 7.505 6.409 ( 0.000 -8.084 5.940) 10.032 6.666 ( 0.000 -14.947 1.518) 15.024 6.718 ( 0.000 14.003 -2.909) 14.302 6.936 ( 0.000 -6.613 -0.329) 6.621 7.192 ( 0.000 -4.665 0.163) 4.667 7.342 ( 0.000 -0.896 5.267) 5.343 7.518 ( 0.000 -4.936 4.291) 6.540 7.623 ( 0.000 -4.817 -6.331) 7.955 7.775 ( 0.000 12.218 -6.760) 13.964 8.083 ( 0.000 19.724 -7.762) 21.196 8.150 ( 0.000 2.514 6.212) 6.701 8.255 ( 0.000 5.441 14.914) 15.876 8.462 ( 0.000 12.928 5.055) 13.881 8.537 ( 0.000 5.710 1.904) 6.019 8.778 ( 0.000 -5.313 -2.635) 5.931 8.883 ( 0.000 14.286 8.189) 16.466 9.333 ( 0.000 -2.123 0.018) 2.124 9.491 ( 0.000 1.798 -12.065) 12.199 9.755 ( 0.000 5.600 3.620) 6.668 9.788 ( 0.000 -3.748 -0.682) 3.809 9.869 ( 0.000 -2.973 -22.494) 22.689 10.146 ( 0.000 -7.554 -1.531) 7.707 10.442 ( 0.000 -0.479 -10.146) 10.157 10.729 ( 0.000 -9.938 -10.651) 14.567 10.812 ( 0.000 -12.198 -5.101) 13.222 11.110 ( 0.000 -2.583 -7.408) 7.845 11.447 ( 0.000 10.090 4.293) 10.966 11.541 ( 0.000 2.666 -2.830) 3.888 11.934 ( 0.000 -9.484 1.078) 9.545 12.100 ( 0.000 -10.359 7.924) 13.042 12.417 ( 0.000 -14.563 -0.618) 14.577 12.632 ( 0.000 -4.644 -5.040) 6.853 12.782 ( 0.000 9.357 -9.648) 13.440 12.789 ( 0.000 1.713 -12.666) 12.781 12.980 ( 0.000 -2.300 1.639) 2.824 13.039 ( 0.000 1.995 -6.690) 6.981 13.697 ( 0.000 -2.159 5.334) 5.754 13.875 ( 0.000 -4.223 0.280) 4.232 13.989 ( 0.000 9.711 3.064) 10.183 14.157 ( 0.000 -2.455 9.602) 9.911 14.324 ( 0.000 1.215 8.847) 8.930 14.390 ( 0.000 0.423 5.808) 5.824 14.675 ( 0.000 13.255 0.366) 13.260 14.728 ( 0.000 13.699 -0.545) 13.710 15.163 ( 0.000 -4.705 14.893) 15.618 15.541 ( 0.000 -7.121 -2.967) 7.714 20.028 ( 0.000 0.869 -0.851) 1.216 20.132 ( 0.000 -1.721 -1.161) 2.075 20.963 ( 0.000 -1.896 9.355) 9.545 21.252 ( 0.000 -10.880 0.477) 10.891 21.721 ( 0.000 -0.509 -2.052) 2.114 21.795 ( 0.000 -2.631 -1.003) 2.816 22.125 ( 0.000 5.779 2.399) 6.257 22.264 ( 0.000 3.259 -1.537) 3.603 22.523 ( 0.000 5.811 2.276) 6.241 22.750 ( 0.000 -1.457 -1.098) 1.825 22.768 ( 0.000 13.714 5.230) 14.677 23.350 ( 0.000 -2.855 -0.349) 2.877 25.553 ( 0.000 6.243 -14.413) 15.707 25.611 ( 0.000 11.027 -33.458) 35.228 26.309 ( 0.000 8.674 5.191) 10.108 26.695 ( 0.000 -0.207 -1.245) 1.262 26.850 ( 0.000 2.871 4.023) 4.943 26.983 ( 0.000 2.553 2.347) 3.468 27.991 ( 0.000 -4.359 10.260) 11.148 28.020 ( 0.000 -0.452 1.808) 1.864 ======================= Grid point 64 (26/64) ======================= q-point: ( 0.17 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( 21.328 18.113 6.538) 28.735 1.585 ( 9.074 20.580 6.322) 23.363 2.410 ( 3.217 -4.036 -9.113) 10.473 2.540 ( 6.915 13.251 1.609) 15.033 2.800 ( -1.329 13.646 5.807) 14.890 2.981 ( -3.647 4.265 -13.539) 14.656 3.239 ( 5.468 32.794 10.214) 34.780 3.396 ( -3.393 1.399 -5.670) 6.754 3.463 ( -4.742 4.945 4.776) 8.351 3.525 ( -6.272 5.766 -1.582) 8.665 3.638 ( 0.677 4.864 2.433) 5.480 3.806 ( 2.488 9.511 -3.087) 10.304 3.883 ( -7.414 22.714 -3.115) 24.096 3.975 ( -3.652 13.516 -2.450) 14.213 4.061 ( -1.505 25.171 -4.237) 25.570 4.508 ( -5.637 0.095 -6.133) 8.331 4.592 ( -3.217 1.279 -2.044) 4.020 4.764 ( 3.151 2.433 -1.990) 4.451 4.837 ( 0.286 5.135 -1.707) 5.419 4.956 ( 2.802 1.962 -5.968) 6.879 5.019 ( -10.043 -1.199 -1.956) 10.301 5.226 ( -8.430 -3.793 -5.121) 10.568 5.286 ( -4.876 0.985 2.827) 5.721 5.324 ( -5.429 -6.559 -0.967) 8.569 5.583 ( 7.405 -7.798 -4.163) 11.531 5.754 ( 4.234 -7.559 4.071) 9.573 5.844 ( 3.244 -4.751 2.216) 6.165 5.986 ( 4.580 -5.990 9.719) 12.301 6.031 ( 3.697 -9.375 8.270) 13.036 6.321 ( 1.274 -0.809 -1.018) 1.821 6.471 ( 3.523 -4.323 6.063) 8.238 6.650 ( -3.151 11.250 -1.814) 11.823 6.797 ( -3.383 -6.400 2.460) 7.646 6.840 ( -6.106 -7.009 -1.302) 9.387 7.074 ( -9.649 -2.658 -2.153) 10.238 7.332 ( -9.128 -4.580 2.564) 10.530 7.366 ( 5.429 -8.487 7.281) 12.431 7.515 ( -6.491 -3.954 2.060) 7.875 7.882 ( 4.700 8.022 -7.380) 11.870 7.981 ( -10.862 7.098 5.082) 13.935 8.161 ( 1.865 18.636 -5.895) 19.634 8.339 ( 4.100 5.654 7.411) 10.183 8.502 ( 3.095 15.619 6.680) 17.268 8.623 ( 6.812 1.468 0.060) 6.968 8.804 ( 3.000 7.641 3.364) 8.872 9.006 ( 11.234 -2.627 1.335) 11.615 9.293 ( -0.202 0.667 -3.254) 3.328 9.564 ( 3.977 -5.573 -6.793) 9.645 9.741 ( -1.674 5.934 5.538) 8.288 9.765 ( -2.083 -5.827 -3.251) 6.990 9.885 ( 0.940 -4.843 -15.445) 16.213 10.168 ( 1.548 -7.892 -1.310) 8.148 10.391 ( -3.670 3.828 -11.245) 12.433 10.607 ( -6.858 -8.890 -6.106) 12.781 10.952 ( 8.191 -12.318 -8.540) 17.080 11.144 ( 2.831 -3.506 -8.966) 10.035 11.473 ( 2.363 8.633 2.543) 9.305 11.589 ( 4.377 3.789 -3.122) 6.577 11.916 ( -2.266 -8.173 -1.942) 8.701 12.066 ( -2.878 -8.590 5.153) 10.422 12.416 ( -0.129 -13.441 0.537) 13.453 12.612 ( -1.959 -1.530 -4.215) 4.893 12.710 ( -2.963 1.826 -14.109) 14.532 12.849 ( 2.969 6.641 -5.700) 9.241 12.956 ( -2.132 -1.662 0.376) 2.729 13.059 ( 1.743 1.670 -1.413) 2.797 13.646 ( -4.785 -0.649 7.705) 9.093 13.738 ( -12.461 4.778 9.727) 16.514 13.960 ( 0.530 -1.476 -2.706) 3.127 14.177 ( -0.659 -3.950 6.386) 7.537 14.266 ( -4.159 1.708 8.046) 9.217 14.353 ( -0.653 2.374 11.510) 11.770 14.686 ( -0.141 13.572 -3.213) 13.947 14.826 ( 5.385 11.522 2.506) 12.963 14.997 ( -7.552 6.118 10.581) 14.367 15.498 ( -3.868 -5.914 -3.008) 7.680 20.204 ( 15.080 1.216 0.035) 15.129 20.509 ( 24.893 -9.471 -6.127) 27.330 20.981 ( 1.778 -3.829 8.771) 9.734 21.244 ( -0.881 -10.702 0.392) 10.746 21.741 ( 2.779 -0.130 -1.323) 3.081 21.831 ( 2.941 -2.537 -0.670) 3.941 22.111 ( -1.350 5.367 2.155) 5.939 22.239 ( -2.392 2.889 -1.396) 4.003 22.576 ( 4.708 5.447 2.165) 7.518 22.769 ( 0.290 12.676 4.834) 13.569 22.783 ( 2.948 -0.869 -0.513) 3.116 23.328 ( -2.174 -3.128 -0.125) 3.812 25.559 ( 0.725 7.021 -14.936) 16.520 25.614 ( 0.593 10.528 -28.434) 30.326 26.222 ( -6.935 7.421 4.958) 11.302 26.489 ( -12.490 2.168 4.645) 13.501 26.958 ( 5.952 2.281 0.573) 6.399 27.094 ( 7.909 0.850 -1.782) 8.152 27.881 ( -9.188 -2.860 10.037) 13.905 27.969 ( -5.201 -1.383 1.483) 5.582 ======================= Grid point 65 (27/64) ======================= q-point: ( 0.33 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( 12.822 14.695 1.614) 19.569 1.991 ( 17.621 10.929 5.867) 21.549 2.505 ( 3.383 -5.207 -6.613) 9.072 2.655 ( 1.229 5.695 -0.464) 5.845 2.828 ( 6.263 15.496 1.923) 16.824 2.987 ( 3.312 4.237 -13.470) 14.504 3.277 ( -5.992 19.608 1.945) 20.595 3.308 ( -2.339 24.825 -1.928) 25.010 3.409 ( 0.448 3.236 1.284) 3.510 3.474 ( 4.232 5.096 -0.513) 6.645 3.672 ( 3.345 12.874 1.722) 13.412 3.717 ( -7.917 18.152 -3.578) 20.124 3.869 ( 2.333 6.287 2.377) 7.115 3.945 ( 4.684 5.207 3.623) 7.886 4.018 ( -1.129 25.671 -2.543) 25.821 4.391 ( -5.267 -0.530 -5.924) 7.945 4.496 ( -4.324 -1.590 -0.333) 4.619 4.679 ( -5.320 4.256 -6.549) 9.451 4.777 ( -7.025 3.067 -6.020) 9.747 4.895 ( -10.753 -3.975 -5.591) 12.755 5.007 ( -4.392 -0.086 -2.608) 5.109 5.067 ( -2.749 3.131 -0.960) 4.276 5.104 ( -4.106 -6.156 1.361) 7.524 5.409 ( 15.705 -0.732 1.227) 15.770 5.546 ( -9.142 -5.400 -1.918) 10.789 5.838 ( 3.553 -6.232 2.218) 7.508 5.963 ( 2.096 -5.173 6.346) 8.452 6.018 ( 6.666 -6.010 7.179) 11.493 6.219 ( 3.839 -13.045 9.401) 16.532 6.305 ( -2.240 1.169 -8.035) 8.423 6.480 ( -9.247 2.613 5.456) 11.050 6.567 ( -2.687 2.459 1.935) 4.124 6.623 ( -9.569 5.461 -3.334) 11.511 6.768 ( 2.854 -4.350 1.733) 5.484 6.888 ( 0.603 0.511 4.422) 4.492 7.187 ( -4.366 -6.386 1.316) 7.847 7.337 ( -6.704 -3.541 7.902) 10.951 7.624 ( -8.551 0.404 3.796) 9.365 7.688 ( 5.713 -5.878 2.528) 8.578 7.968 ( 0.105 2.888 -4.074) 4.995 8.185 ( 2.234 18.756 -5.521) 19.679 8.361 ( -2.142 8.161 -0.807) 8.476 8.583 ( 3.547 14.011 7.297) 16.191 8.680 ( -0.904 11.343 2.937) 11.752 8.989 ( 12.788 4.683 6.119) 14.930 9.255 ( 9.791 -9.790 -5.039) 14.735 9.407 ( 7.616 -1.975 -6.444) 10.170 9.605 ( -0.894 -5.481 -2.762) 6.202 9.671 ( -2.012 -8.620 -0.967) 8.905 9.728 ( -1.126 -3.378 0.693) 3.627 9.881 ( -0.910 -12.172 2.492) 12.458 10.174 ( -2.121 -4.101 -3.029) 5.522 10.341 ( -0.492 9.098 -13.502) 16.289 10.458 ( -6.600 -5.173 -5.613) 10.091 11.117 ( 6.704 -12.217 -8.583) 16.367 11.208 ( 2.449 -5.699 -11.820) 13.348 11.549 ( 4.795 5.158 -0.474) 7.059 11.713 ( 6.688 5.267 -5.204) 9.978 11.823 ( -6.106 -4.147 -5.260) 9.063 11.982 ( -4.950 -3.714 -1.589) 6.389 12.420 ( 0.788 -9.626 0.642) 9.680 12.541 ( -4.152 1.793 -3.436) 5.680 12.698 ( 1.773 -4.060 -8.648) 9.717 12.862 ( -3.758 -2.016 -9.652) 10.552 12.959 ( 4.786 8.859 6.879) 12.195 13.105 ( 2.052 3.604 5.243) 6.685 13.469 ( -10.274 6.597 13.149) 17.944 13.510 ( -7.360 -0.396 14.075) 15.888 14.001 ( 2.974 -4.506 -1.013) 5.493 14.148 ( -2.156 -3.438 3.714) 5.501 14.200 ( -1.044 -2.362 6.963) 7.427 14.314 ( -3.792 -4.646 12.355) 13.733 14.693 ( 1.638 18.012 -3.016) 18.336 14.803 ( -2.783 17.391 2.794) 17.832 15.067 ( 7.983 4.910 1.134) 9.441 15.386 ( -6.325 -2.746 -2.782) 7.435 20.567 ( 16.322 1.310 1.218) 16.420 20.858 ( 5.601 -1.875 -2.345) 6.355 21.053 ( 5.020 -11.583 1.938) 12.772 21.210 ( -2.337 -10.194 -0.395) 10.466 21.858 ( 7.363 -0.370 -0.409) 7.384 21.910 ( 4.420 -1.066 0.110) 4.548 22.066 ( -2.830 4.047 1.513) 5.165 22.162 ( -4.767 2.020 -1.075) 5.288 22.691 ( 4.781 5.597 2.270) 7.703 22.771 ( -0.096 11.254 4.487) 12.116 22.893 ( 7.621 -1.292 0.320) 7.736 23.248 ( -5.504 -3.506 0.583) 6.551 25.594 ( 2.676 8.214 -12.615) 15.289 25.645 ( 1.973 10.424 -18.520) 21.343 26.073 ( -5.506 3.732 0.705) 6.689 26.234 ( -10.887 1.607 0.885) 11.041 27.100 ( 7.549 3.046 1.240) 8.234 27.268 ( 7.632 1.377 -2.970) 8.305 27.648 ( -10.712 -2.282 9.178) 14.289 27.806 ( -9.492 -2.566 0.788) 9.864 ======================= Grid point 66 (28/64) ======================= q-point: (-0.50 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.066 ( -7.825 8.695 -1.191) 11.758 2.066 ( 7.825 8.695 -1.191) 11.758 2.591 ( -4.949 -2.429 1.856) 5.817 2.591 ( 4.949 -2.429 1.856) 5.817 3.019 ( -7.436 14.655 -0.236) 16.435 3.019 ( 7.436 14.655 -0.236) 16.435 3.209 ( -4.953 25.019 -7.382) 26.552 3.209 ( 4.953 25.019 -7.382) 26.552 3.482 ( -5.140 8.182 -1.131) 9.728 3.482 ( 5.140 8.182 -1.131) 9.728 3.655 ( -3.442 10.318 -3.560) 11.444 3.655 ( 3.442 10.318 -3.560) 11.444 4.012 ( -1.362 11.153 5.013) 12.303 4.012 ( 1.362 11.153 5.013) 12.303 4.159 ( -17.310 2.983 -1.440) 17.624 4.159 ( 17.310 2.983 -1.440) 17.624 4.546 ( -10.933 -6.205 -0.230) 12.573 4.546 ( 10.933 -6.205 -0.230) 12.573 4.683 ( -3.430 9.986 -7.738) 13.091 4.683 ( 3.430 9.986 -7.738) 13.091 4.924 ( -1.175 -5.424 -2.167) 5.958 4.924 ( 1.175 -5.424 -2.167) 5.958 5.306 ( -11.819 0.192 1.114) 11.873 5.306 ( 11.819 0.192 1.114) 11.873 5.798 ( -14.185 -0.872 -1.215) 14.264 5.798 ( 14.185 -0.872 -1.215) 14.264 5.998 ( -6.098 -11.052 4.262) 13.323 5.998 ( 6.098 -11.052 4.262) 13.323 6.211 ( -9.304 -2.718 4.527) 10.698 6.211 ( 9.304 -2.718 4.527) 10.698 6.467 ( -4.549 3.248 -3.024) 6.355 6.467 ( 4.549 3.248 -3.024) 6.355 6.639 ( -7.773 -3.296 6.209) 10.480 6.639 ( 7.773 -3.296 6.209) 10.480 7.124 ( -6.372 -1.985 -1.616) 6.867 7.124 ( 6.372 -1.985 -1.616) 6.867 7.298 ( -9.571 4.486 9.858) 14.454 7.298 ( 9.571 4.486 9.858) 14.454 7.899 ( -6.572 -4.923 -0.742) 8.244 7.899 ( 6.572 -4.923 -0.742) 8.244 8.274 ( -5.178 12.217 -4.703) 14.078 8.274 ( 5.178 12.217 -4.703) 14.078 8.642 ( -2.238 13.803 6.127) 15.267 8.642 ( 2.238 13.803 6.127) 15.267 9.262 ( -10.824 2.025 1.291) 11.087 9.262 ( 10.824 2.025 1.291) 11.087 9.521 ( -7.934 -11.317 -3.945) 14.373 9.521 ( 7.934 -11.317 -3.945) 14.373 9.696 ( -3.684 -9.537 -2.645) 10.561 9.696 ( 3.684 -9.537 -2.645) 10.561 10.011 ( -11.796 -7.781 3.761) 14.624 10.011 ( 11.796 -7.781 3.761) 14.624 10.364 ( -2.398 5.041 -11.153) 12.472 10.364 ( 2.398 5.041 -11.153) 12.472 11.217 ( -2.161 -9.534 -10.583) 14.407 11.217 ( 2.161 -9.534 -10.583) 14.407 11.676 ( -6.852 0.688 -4.067) 7.998 11.676 ( 6.852 0.688 -4.067) 7.998 11.858 ( -6.418 2.801 -5.934) 9.179 11.858 ( 6.418 2.801 -5.934) 9.179 12.460 ( -3.033 -4.008 -0.728) 5.079 12.460 ( 3.033 -4.008 -0.728) 5.079 12.767 ( -4.285 -3.398 -7.263) 9.092 12.767 ( 4.285 -3.398 -7.263) 9.092 13.083 ( -5.071 10.066 6.306) 12.916 13.083 ( 5.071 10.066 6.306) 12.916 13.381 ( -2.908 0.058 15.887) 16.151 13.381 ( 2.908 0.058 15.887) 16.151 14.078 ( -3.830 -4.700 3.483) 6.992 14.078 ( 3.830 -4.700 3.483) 6.992 14.229 ( -3.150 -4.670 5.990) 8.223 14.229 ( 3.150 -4.670 5.990) 8.223 14.747 ( -2.786 18.471 0.163) 18.681 14.747 ( 2.786 18.471 0.163) 18.681 15.236 ( -7.560 1.286 -1.568) 7.828 15.236 ( 7.560 1.286 -1.568) 7.828 20.828 ( -7.181 0.720 2.056) 7.504 20.828 ( 7.181 0.720 2.056) 7.504 21.147 ( -3.490 -10.576 -1.767) 11.276 21.147 ( 3.490 -10.576 -1.767) 11.276 21.987 ( -4.078 1.869 0.621) 4.528 21.987 ( 4.078 1.869 0.621) 4.528 22.038 ( -6.412 0.484 -0.441) 6.445 22.038 ( 6.412 0.484 -0.441) 6.445 22.756 ( -1.556 8.320 3.254) 9.068 22.756 ( 1.556 8.320 3.254) 9.068 23.088 ( -9.224 -2.702 1.056) 9.670 23.088 ( 9.224 -2.702 1.056) 9.670 25.655 ( -1.894 10.306 -10.566) 14.881 25.655 ( 1.894 10.306 -10.566) 14.881 26.054 ( -4.619 0.672 -4.210) 6.286 26.054 ( 4.619 0.672 -4.210) 6.286 27.278 ( -7.859 4.224 2.160) 9.179 27.278 ( 7.859 4.224 2.160) 9.179 27.601 ( -7.785 -4.220 2.188) 9.122 27.601 ( 7.785 -4.220 2.188) 9.122 ======================= Grid point 70 (29/64) ======================= q-point: ( 0.00 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( 0.000 21.923 -1.935) 22.009 2.042 ( 0.000 24.401 -6.736) 25.314 2.141 ( 0.000 -16.095 -7.155) 17.613 2.563 ( 0.000 -18.389 -14.134) 23.193 2.795 ( 0.000 6.899 6.689) 9.610 3.003 ( 0.000 -7.216 6.186) 9.505 3.519 ( 0.000 12.470 -4.877) 13.390 3.622 ( 0.000 -0.751 5.033) 5.089 3.704 ( 0.000 8.897 5.865) 10.656 3.869 ( 0.000 10.050 -2.130) 10.273 3.928 ( 0.000 17.658 8.065) 19.412 3.986 ( 0.000 -8.230 -3.279) 8.859 3.990 ( 0.000 15.396 -7.799) 17.259 4.324 ( 0.000 -8.499 -3.666) 9.256 4.432 ( 0.000 12.949 6.179) 14.348 4.621 ( 0.000 -5.083 5.747) 7.672 4.701 ( 0.000 11.214 -11.762) 16.252 4.726 ( 0.000 3.778 -6.700) 7.692 5.006 ( 0.000 6.776 -4.578) 8.178 5.060 ( 0.000 3.388 -3.416) 4.811 5.124 ( 0.000 -0.242 3.925) 3.932 5.198 ( 0.000 -4.314 3.076) 5.299 5.292 ( 0.000 -1.384 -6.244) 6.395 5.326 ( 0.000 -2.422 -7.700) 8.072 5.381 ( 0.000 -4.260 -1.615) 4.555 5.484 ( 0.000 -17.243 -1.256) 17.289 5.741 ( 0.000 15.047 -5.003) 15.857 5.803 ( 0.000 0.788 3.690) 3.773 5.897 ( 0.000 -4.584 11.575) 12.450 6.182 ( 0.000 -18.933 0.943) 18.957 6.357 ( 0.000 2.042 8.489) 8.731 6.446 ( 0.000 -5.151 7.973) 9.492 6.830 ( 0.000 0.877 6.290) 6.350 6.908 ( 0.000 -0.891 -1.409) 1.667 7.193 ( 0.000 8.804 2.893) 9.267 7.350 ( 0.000 0.051 1.945) 1.946 7.426 ( 0.000 -3.188 2.375) 3.976 7.462 ( 0.000 -9.146 -5.447) 10.645 7.988 ( 0.000 8.019 -6.898) 10.577 8.122 ( 0.000 -4.401 -1.802) 4.756 8.378 ( 0.000 5.081 12.324) 13.330 8.410 ( 0.000 5.834 5.912) 8.306 8.513 ( 0.000 5.535 -3.883) 6.761 8.662 ( 0.000 -5.895 -3.026) 6.626 9.032 ( 0.000 26.702 -2.605) 26.829 9.182 ( 0.000 13.695 8.056) 15.889 9.354 ( 0.000 7.089 3.766) 8.027 9.355 ( 0.000 -10.094 -5.214) 11.361 9.593 ( 0.000 -14.109 6.656) 15.601 9.660 ( 0.000 -20.914 -2.839) 21.106 9.904 ( 0.000 7.410 -1.291) 7.521 9.996 ( 0.000 -1.767 -6.661) 6.892 10.503 ( 0.000 -6.418 -8.879) 10.956 10.507 ( 0.000 -8.004 -8.042) 11.347 10.704 ( 0.000 12.864 -18.846) 22.818 10.995 ( 0.000 -10.375 -19.680) 22.248 11.607 ( 0.000 3.159 -0.975) 3.306 11.663 ( 0.000 2.780 3.649) 4.587 11.773 ( 0.000 2.700 4.647) 5.375 11.933 ( 0.000 -6.468 9.556) 11.540 12.242 ( 0.000 -1.699 1.576) 2.318 12.379 ( 0.000 -13.448 -3.231) 13.830 12.874 ( 0.000 3.104 -20.775) 21.005 12.892 ( 0.000 1.411 -20.347) 20.395 13.013 ( 0.000 4.446 8.041) 9.188 13.079 ( 0.000 -0.068 4.167) 4.168 13.699 ( 0.000 2.019 4.693) 5.109 13.770 ( 0.000 -4.570 1.638) 4.854 14.093 ( 0.000 1.621 5.245) 5.490 14.115 ( 0.000 -1.259 9.411) 9.495 14.342 ( 0.000 0.971 9.644) 9.693 14.374 ( 0.000 -1.762 8.967) 9.139 14.922 ( 0.000 8.896 -0.075) 8.896 14.996 ( 0.000 6.198 -2.314) 6.615 15.140 ( 0.000 4.895 5.406) 7.293 15.355 ( 0.000 -10.464 -1.983) 10.650 20.054 ( 0.000 1.579 -0.869) 1.802 20.092 ( 0.000 -1.956 -0.935) 2.168 20.970 ( 0.000 2.359 4.210) 4.826 21.065 ( 0.000 -6.696 1.198) 6.802 21.724 ( 0.000 0.784 -2.203) 2.339 21.751 ( 0.000 -1.639 -1.426) 2.172 22.229 ( 0.000 3.790 2.360) 4.465 22.281 ( 0.000 -1.083 1.075) 1.526 22.635 ( 0.000 4.488 0.014) 4.488 22.709 ( 0.000 -2.558 -0.888) 2.708 23.043 ( 0.000 11.439 4.544) 12.309 23.241 ( 0.000 -7.234 2.819) 7.763 25.680 ( 0.000 4.925 -16.822) 17.528 25.728 ( 0.000 1.021 -22.532) 22.555 26.495 ( 0.000 8.360 4.538) 9.512 26.640 ( 0.000 -4.916 2.689) 5.603 26.925 ( 0.000 3.848 4.311) 5.778 26.991 ( 0.000 -1.754 3.838) 4.220 27.963 ( 0.000 0.821 4.405) 4.481 27.996 ( 0.000 -1.728 2.067) 2.694 ======================= Grid point 71 (30/64) ======================= q-point: ( 0.17 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.846 ( 12.881 16.391 -1.202) 20.881 2.094 ( 5.258 23.667 -4.609) 24.678 2.181 ( 5.327 -12.899 -6.887) 15.562 2.593 ( 1.132 -20.551 -6.669) 21.635 2.811 ( 4.192 11.854 2.722) 12.865 3.038 ( 3.041 -7.429 -0.790) 8.066 3.417 ( -7.417 7.103 -1.277) 10.348 3.517 ( -7.767 -2.639 3.023) 8.742 3.668 ( -1.947 12.715 2.043) 13.025 3.857 ( -1.233 8.927 -0.104) 9.013 3.929 ( -1.181 13.208 5.775) 14.463 3.936 ( -2.543 4.704 1.549) 5.567 4.056 ( 1.304 5.516 -7.164) 9.136 4.218 ( -4.693 0.932 -4.128) 6.319 4.478 ( 0.180 6.983 3.565) 7.843 4.576 ( -6.448 4.465 -8.145) 11.307 4.624 ( -3.980 2.998 -3.109) 5.873 4.733 ( -2.248 -3.210 -7.920) 8.836 4.944 ( -8.449 2.955 -0.557) 8.969 5.003 ( 1.283 4.494 -1.846) 5.025 5.048 ( -5.771 3.025 -4.718) 8.044 5.148 ( -3.960 -7.739 4.996) 10.027 5.198 ( -2.274 2.293 1.923) 3.759 5.330 ( 1.448 -4.482 -2.395) 5.284 5.506 ( 8.969 1.244 -4.238) 9.998 5.638 ( 5.851 -11.332 -1.143) 12.804 5.712 ( -2.188 7.936 2.376) 8.568 5.871 ( 3.815 -0.957 1.341) 4.155 5.888 ( 0.717 -2.554 9.460) 9.825 6.181 ( 1.525 -15.858 -3.042) 16.219 6.470 ( 7.927 3.093 7.164) 11.123 6.580 ( 8.294 -6.801 3.806) 11.381 6.800 ( -1.246 5.550 3.861) 6.875 6.936 ( -0.442 -2.673 1.609) 3.151 7.017 ( -12.571 8.428 2.725) 15.378 7.211 ( -13.711 -6.243 2.418) 15.258 7.290 ( -3.677 0.084 3.843) 5.320 7.377 ( -5.368 -7.456 1.067) 9.249 8.012 ( -2.339 4.455 -3.279) 6.006 8.066 ( -6.093 0.045 -0.186) 6.096 8.475 ( 6.319 10.951 3.504) 13.119 8.534 ( 9.057 8.996 -0.419) 12.772 8.619 ( 11.234 -0.116 -0.510) 11.246 8.743 ( 7.637 -8.552 -3.559) 12.005 8.966 ( -4.788 23.426 -0.942) 23.929 9.136 ( -3.578 9.114 6.434) 11.716 9.329 ( -1.686 4.571 0.860) 4.947 9.386 ( 2.737 -6.713 -1.446) 7.392 9.555 ( -4.887 -13.259 2.164) 14.296 9.602 ( -2.591 -20.143 2.109) 20.418 9.904 ( -1.152 8.764 0.538) 8.856 10.056 ( 3.326 -3.928 -4.176) 6.628 10.453 ( -0.975 -0.428 -7.221) 7.299 10.595 ( 3.929 -3.482 -13.247) 14.249 10.704 ( 0.972 5.324 -14.321) 15.309 10.996 ( -0.055 -12.033 -19.481) 22.898 11.633 ( 1.795 4.425 0.252) 4.782 11.689 ( 2.637 1.448 1.023) 3.178 11.798 ( 1.720 2.257 1.576) 3.246 11.917 ( -1.357 -5.456 5.805) 8.081 12.257 ( 1.753 -0.647 0.763) 2.019 12.403 ( 2.513 -12.387 -2.800) 12.946 12.823 ( -4.013 5.383 -16.709) 18.008 12.893 ( -1.625 -1.323 -17.792) 17.915 13.019 ( 1.493 5.086 8.998) 10.443 13.090 ( 1.420 -0.509 4.804) 5.036 13.657 ( -4.324 2.068 8.620) 9.863 13.723 ( -5.331 -3.733 6.731) 9.363 14.002 ( -4.449 4.040 1.839) 6.284 14.092 ( -2.406 -4.140 4.928) 6.871 14.284 ( -4.920 0.953 9.428) 10.677 14.325 ( -4.360 -2.747 11.029) 12.173 14.969 ( 2.806 9.196 -2.523) 9.940 15.028 ( 3.671 4.589 -0.718) 5.920 15.123 ( -1.065 8.175 3.643) 9.013 15.337 ( -1.545 -9.352 -2.051) 9.698 20.250 ( 16.298 3.229 -0.958) 16.642 20.345 ( 19.646 -5.941 -2.472) 20.673 20.971 ( 0.018 2.050 3.741) 4.266 21.061 ( -0.449 -6.452 0.944) 6.536 21.752 ( 2.975 1.095 -1.467) 3.493 21.784 ( 3.122 -1.876 -1.024) 3.784 22.207 ( -2.100 3.479 2.054) 4.553 22.254 ( -2.518 -0.962 0.813) 2.816 22.678 ( 3.949 4.050 0.153) 5.659 22.745 ( 3.390 -2.330 -0.682) 4.170 23.031 ( -1.163 10.838 4.370) 11.744 23.220 ( -2.064 -6.974 2.640) 7.737 25.694 ( 1.472 5.080 -15.713) 16.580 25.739 ( 1.293 1.446 -20.710) 20.801 26.380 ( -9.294 6.851 4.753) 12.486 26.486 ( -11.244 -2.695 4.646) 12.461 27.018 ( 6.499 3.286 2.157) 7.595 27.081 ( 6.962 -2.115 1.856) 7.509 27.875 ( -7.804 1.706 4.498) 9.168 27.926 ( -6.428 -2.596 1.903) 7.189 ======================= Grid point 72 (31/64) ======================= q-point: ( 0.33 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.107 ( 8.659 11.636 -1.710) 14.605 2.287 ( 8.544 15.602 -0.792) 17.806 2.334 ( 6.584 -9.062 -4.964) 12.251 2.588 ( -2.452 -10.325 2.324) 10.864 3.033 ( 15.342 7.749 -3.028) 17.452 3.139 ( 8.803 1.911 -5.719) 10.670 3.341 ( 3.036 0.044 -0.730) 3.123 3.439 ( 3.285 -5.331 -0.789) 6.311 3.632 ( -1.505 12.771 -1.071) 12.904 3.768 ( -7.948 6.260 0.559) 10.132 3.854 ( -5.150 5.862 1.570) 7.960 3.919 ( -3.508 3.360 -0.545) 4.888 3.953 ( -3.500 12.287 -2.622) 13.042 4.211 ( 1.737 -7.880 -3.558) 8.819 4.410 ( -4.589 14.746 -7.909) 17.351 4.431 ( -4.907 11.245 1.667) 12.381 4.514 ( -8.516 1.999 1.964) 8.965 4.603 ( -8.356 -6.310 -5.127) 11.658 4.739 ( -8.050 -5.946 -3.025) 10.455 4.817 ( -12.175 -9.055 -3.927) 15.673 5.108 ( 4.328 10.555 -1.785) 11.546 5.195 ( 4.045 11.400 2.174) 12.290 5.253 ( 5.943 5.950 -3.606) 9.150 5.357 ( 4.901 -2.235 2.724) 6.036 5.523 ( -6.112 4.341 0.167) 7.498 5.663 ( 2.211 -8.259 -1.296) 8.647 5.803 ( 0.726 -6.110 3.415) 7.037 5.850 ( 1.205 -10.456 8.335) 13.426 6.015 ( 4.973 -0.259 3.164) 5.900 6.198 ( 1.549 -11.338 -7.623) 13.750 6.532 ( -12.377 1.538 8.438) 15.058 6.560 ( -6.075 -1.484 7.871) 10.053 6.770 ( 0.296 4.817 3.044) 5.705 6.780 ( -4.753 5.018 -3.211) 7.621 6.965 ( 6.071 4.094 -0.240) 7.327 7.053 ( -4.723 -5.645 -0.412) 7.372 7.270 ( 0.759 -0.112 7.985) 8.022 7.395 ( 11.422 -10.453 4.298) 16.069 7.805 ( -13.952 6.411 3.285) 15.702 7.924 ( -8.578 -4.790 1.053) 9.881 8.581 ( 4.280 18.132 -2.445) 18.790 8.709 ( 2.980 18.544 -5.648) 19.613 8.844 ( 7.570 3.516 -0.768) 8.382 8.908 ( 2.581 12.796 3.185) 13.436 8.981 ( 11.005 -13.274 -4.817) 17.902 9.069 ( -1.241 0.857 5.794) 5.987 9.295 ( -1.467 -6.655 -4.489) 8.160 9.392 ( -7.818 -14.499 0.271) 16.474 9.497 ( 5.851 -2.353 1.917) 6.592 9.606 ( 4.310 -11.021 7.317) 13.913 9.820 ( -6.749 8.981 2.047) 11.419 10.033 ( -6.391 -9.761 -0.366) 11.673 10.485 ( 3.769 9.314 -8.698) 13.289 10.618 ( -1.105 14.790 -16.921) 22.501 10.793 ( 6.193 -15.422 -8.243) 18.551 10.981 ( -1.624 -15.235 -17.072) 22.939 11.676 ( 2.431 5.740 -0.098) 6.234 11.763 ( 3.386 -1.873 -3.519) 5.230 11.807 ( -1.274 2.526 -3.412) 4.433 11.886 ( -1.515 -4.219 -1.235) 4.650 12.337 ( 6.076 3.180 -0.622) 6.886 12.495 ( 5.808 -8.708 -3.943) 11.185 12.701 ( -7.181 5.795 -9.430) 13.194 12.807 ( -5.952 -3.440 -11.042) 13.007 13.102 ( 6.177 4.675 10.105) 12.733 13.157 ( 4.972 0.162 8.095) 9.501 13.509 ( -9.037 1.133 14.745) 17.331 13.539 ( -10.381 -0.499 12.329) 16.125 13.974 ( 1.413 2.445 -0.542) 2.876 14.065 ( 0.377 -4.801 1.567) 5.065 14.161 ( -5.876 0.178 7.614) 9.619 14.212 ( -5.397 -4.162 8.220) 10.678 15.025 ( 2.572 11.160 -2.746) 11.777 15.102 ( -0.923 10.975 1.034) 11.062 15.131 ( 4.896 0.163 -0.734) 4.954 15.292 ( -2.653 -6.551 -2.076) 7.367 20.622 ( 15.751 4.062 -0.811) 16.287 20.744 ( 14.629 -7.163 -3.253) 16.610 20.959 ( -1.498 1.195 2.403) 3.073 21.038 ( -1.948 -5.969 0.030) 6.279 21.863 ( 7.106 0.726 -0.320) 7.150 21.885 ( 6.148 -1.230 -0.043) 6.270 22.138 ( -4.398 2.569 1.345) 5.267 22.173 ( -5.127 -0.705 0.356) 5.188 22.790 ( 5.926 3.773 0.773) 7.068 22.854 ( 6.677 -2.255 0.116) 7.049 22.990 ( -2.727 8.845 3.666) 9.956 23.148 ( -4.789 -6.035 2.113) 7.988 25.756 ( 4.612 6.036 -11.827) 14.056 25.800 ( 4.633 2.816 -15.084) 16.029 26.156 ( -10.604 4.116 1.919) 11.536 26.230 ( -11.877 -2.163 1.328) 12.146 27.178 ( 8.576 4.133 1.780) 9.685 27.256 ( 9.314 -2.608 0.587) 9.690 27.657 ( -11.720 2.791 4.405) 12.828 27.736 ( -10.776 -3.965 1.635) 11.598 ======================= Grid point 73 (32/64) ======================= q-point: (-0.50 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.273 ( -6.836 10.109 -1.688) 12.319 2.273 ( 6.836 10.109 -1.688) 12.319 2.468 ( -6.867 -7.895 -0.095) 10.464 2.468 ( 6.867 -7.895 -0.095) 10.464 3.307 ( -5.844 12.374 0.650) 13.700 3.307 ( 5.844 12.374 0.650) 13.700 3.507 ( -9.499 -2.716 -6.664) 11.917 3.507 ( 9.499 -2.716 -6.664) 11.917 3.648 ( -6.460 7.345 -2.643) 10.133 3.648 ( 6.460 7.345 -2.643) 10.133 3.710 ( -9.544 2.063 -2.465) 10.071 3.710 ( 9.544 2.063 -2.465) 10.071 4.146 ( -14.434 5.587 3.514) 15.871 4.146 ( 14.434 5.587 3.514) 15.871 4.335 ( -7.475 -6.484 -3.475) 10.488 4.335 ( 7.475 -6.484 -3.475) 10.488 4.425 ( -4.915 9.532 -1.260) 10.798 4.425 ( 4.915 9.532 -1.260) 10.798 4.662 ( -1.107 -8.150 -3.557) 8.961 4.662 ( 1.107 -8.150 -3.557) 8.961 5.192 ( -4.304 19.954 -1.949) 20.506 5.192 ( 4.304 19.954 -1.949) 20.506 5.361 ( -7.003 4.396 -1.600) 8.422 5.361 ( 7.003 4.396 -1.600) 8.422 5.670 ( -15.710 -9.859 1.601) 18.616 5.670 ( 15.710 -9.859 1.601) 18.616 5.730 ( -4.638 -11.334 1.658) 12.358 5.730 ( 4.638 -11.334 1.658) 12.358 6.210 ( -13.770 3.573 6.303) 15.560 6.210 ( 13.770 3.573 6.303) 15.560 6.353 ( -10.447 -8.820 5.956) 14.913 6.353 ( 10.447 -8.820 5.956) 14.913 6.786 ( -1.506 10.902 -3.306) 11.492 6.786 ( 1.506 10.902 -3.306) 11.492 6.997 ( -0.677 -8.511 -0.393) 8.547 6.997 ( 0.677 -8.511 -0.393) 8.547 7.471 ( -14.733 9.778 6.597) 18.873 7.471 ( 14.733 9.778 6.597) 18.873 7.691 ( -12.593 -10.943 3.902) 17.134 7.691 ( 12.593 -10.943 3.902) 17.134 8.669 ( -3.902 21.208 -4.361) 22.001 8.669 ( 3.902 21.208 -4.361) 22.001 8.941 ( -2.114 12.211 2.898) 12.727 8.941 ( 2.114 12.211 2.898) 12.727 9.115 ( -3.505 -14.336 -3.468) 15.160 9.115 ( 3.505 -14.336 -3.468) 15.160 9.264 ( -0.325 -13.165 0.648) 13.185 9.264 ( 0.325 -13.165 0.648) 13.185 9.642 ( -8.313 5.328 1.989) 10.072 9.642 ( 8.313 5.328 1.989) 10.072 9.817 ( -12.231 -9.610 3.375) 15.917 9.817 ( 12.231 -9.610 3.375) 15.917 10.570 ( -3.369 13.957 -12.253) 18.876 10.570 ( 3.369 13.957 -12.253) 18.876 10.915 ( -4.634 -17.122 -11.977) 21.403 10.915 ( 4.634 -17.122 -11.977) 21.403 11.739 ( -3.313 4.640 -3.678) 6.785 11.739 ( 3.313 4.640 -3.678) 6.785 11.841 ( -2.781 -3.959 -4.497) 6.606 11.841 ( 2.781 -3.959 -4.497) 6.606 12.503 ( -8.262 6.808 -3.974) 11.419 12.503 ( 8.262 6.808 -3.974) 11.419 12.662 ( -6.777 -6.730 -7.120) 11.913 12.662 ( 6.777 -6.730 -7.120) 11.913 13.253 ( -3.561 6.110 11.330) 13.356 13.253 ( 3.561 6.110 11.330) 13.356 13.352 ( -2.677 -3.124 14.892) 15.450 13.352 ( 2.677 -3.124 14.892) 15.450 14.039 ( -4.171 1.366 2.939) 5.283 14.039 ( 4.171 1.366 2.939) 5.283 14.117 ( -3.155 -5.219 3.884) 7.231 14.117 ( 3.155 -5.219 3.884) 7.231 15.074 ( -1.841 11.405 -1.009) 11.597 15.074 ( 1.841 11.405 -1.009) 11.597 15.224 ( -3.729 -3.162 -1.698) 5.176 15.224 ( 3.729 -3.162 -1.698) 5.176 20.864 ( -6.437 2.994 0.194) 7.102 20.864 ( 6.437 2.994 0.194) 7.102 20.964 ( -5.133 -6.595 -1.348) 8.466 20.964 ( 5.133 -6.595 -1.348) 8.466 22.018 ( -6.482 1.154 0.587) 6.610 22.018 ( 6.482 1.154 0.587) 6.610 22.036 ( -7.250 -0.520 0.192) 7.271 22.036 ( 7.250 -0.520 0.192) 7.271 22.908 ( -4.686 6.001 2.156) 7.913 22.908 ( 4.686 6.001 2.156) 7.913 23.015 ( -7.316 -4.186 1.297) 8.528 23.015 ( 7.316 -4.186 1.297) 8.528 25.874 ( -3.436 9.435 -6.984) 12.231 25.874 ( 3.436 9.435 -6.984) 12.231 26.022 ( -4.190 -4.138 -4.682) 7.523 26.022 ( 4.190 -4.138 -4.682) 7.523 27.383 ( -8.833 5.503 2.211) 10.640 27.383 ( 8.833 5.503 2.211) 10.640 27.500 ( -8.937 -5.283 2.066) 10.585 27.500 ( 8.937 -5.283 2.066) 10.585 ======================= Grid point 98 (33/64) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( 0.000 0.000 30.039) 30.039 1.342 ( 0.000 0.000 31.553) 31.553 1.815 ( 0.000 0.000 3.879) 3.879 1.876 ( 0.000 0.000 -4.138) 4.138 1.955 ( 0.000 0.000 40.206) 40.206 2.550 ( 0.000 0.000 -11.123) 11.123 2.693 ( 0.000 0.000 -11.895) 11.895 2.894 ( 0.000 0.000 -8.277) 8.277 2.906 ( 0.000 0.000 -0.223) 0.223 3.172 ( 0.000 0.000 -19.652) 19.652 3.430 ( 0.000 0.000 4.495) 4.495 3.630 ( 0.000 0.000 -1.919) 1.919 3.647 ( 0.000 0.000 2.638) 2.638 3.671 ( 0.000 0.000 -1.303) 1.303 3.788 ( 0.000 0.000 -10.514) 10.514 4.281 ( 0.000 0.000 -14.228) 14.228 4.608 ( 0.000 0.000 3.440) 3.440 4.634 ( 0.000 0.000 -0.449) 0.449 4.702 ( 0.000 0.000 0.669) 0.669 4.846 ( 0.000 0.000 -0.915) 0.915 5.027 ( 0.000 0.000 -16.906) 16.906 5.208 ( 0.000 0.000 -9.971) 9.971 5.509 ( 0.000 0.000 8.425) 8.425 5.738 ( 0.000 0.000 1.559) 1.559 5.756 ( 0.000 0.000 11.843) 11.843 5.771 ( 0.000 0.000 2.499) 2.499 5.856 ( 0.000 0.000 -0.140) 0.140 6.114 ( 0.000 0.000 17.808) 17.808 6.450 ( 0.000 0.000 -10.402) 10.402 6.495 ( 0.000 0.000 -9.164) 9.164 6.680 ( 0.000 0.000 14.100) 14.100 6.743 ( 0.000 0.000 -9.719) 9.719 6.747 ( 0.000 0.000 -2.375) 2.375 7.029 ( 0.000 0.000 -0.052) 0.052 7.074 ( 0.000 0.000 8.241) 8.241 7.199 ( 0.000 0.000 1.178) 1.178 7.439 ( 0.000 0.000 -3.461) 3.461 7.497 ( 0.000 0.000 -0.413) 0.413 7.803 ( 0.000 0.000 3.315) 3.315 7.890 ( 0.000 0.000 1.244) 1.244 8.030 ( 0.000 0.000 0.723) 0.723 8.201 ( 0.000 0.000 -1.740) 1.740 8.398 ( 0.000 0.000 11.236) 11.236 8.435 ( 0.000 0.000 15.123) 15.123 8.559 ( 0.000 0.000 20.286) 20.286 8.652 ( 0.000 0.000 5.745) 5.745 8.899 ( 0.000 0.000 -4.575) 4.575 9.296 ( 0.000 0.000 -5.371) 5.371 9.589 ( 0.000 0.000 -16.492) 16.492 9.628 ( 0.000 0.000 -10.864) 10.864 9.868 ( 0.000 0.000 12.601) 12.601 10.419 ( 0.000 0.000 -5.590) 5.590 10.598 ( 0.000 0.000 -10.832) 10.832 10.759 ( 0.000 0.000 -9.695) 9.695 10.917 ( 0.000 0.000 10.665) 10.665 11.259 ( 0.000 0.000 0.511) 0.511 11.318 ( 0.000 0.000 1.064) 1.064 11.506 ( 0.000 0.000 -4.253) 4.253 12.303 ( 0.000 0.000 9.546) 9.546 12.321 ( 0.000 0.000 -16.523) 16.523 12.432 ( 0.000 0.000 -1.130) 1.130 12.481 ( 0.000 0.000 -3.151) 3.151 12.512 ( 0.000 0.000 -14.808) 14.808 12.848 ( 0.000 0.000 4.577) 4.577 13.067 ( 0.000 0.000 -3.709) 3.709 13.244 ( 0.000 0.000 -9.996) 9.996 13.563 ( 0.000 0.000 3.325) 3.325 13.577 ( 0.000 0.000 11.807) 11.807 13.722 ( 0.000 0.000 -4.934) 4.934 14.210 ( 0.000 0.000 -4.517) 4.517 14.371 ( 0.000 0.000 3.561) 3.561 14.371 ( 0.000 0.000 4.855) 4.855 14.587 ( 0.000 0.000 9.402) 9.402 14.608 ( 0.000 0.000 9.098) 9.098 15.656 ( 0.000 0.000 -1.034) 1.034 15.828 ( 0.000 0.000 -4.549) 4.549 20.038 ( 0.000 0.000 0.727) 0.727 20.135 ( 0.000 0.000 -2.259) 2.259 21.766 ( 0.000 0.000 1.571) 1.571 21.811 ( 0.000 0.000 2.211) 2.211 21.912 ( 0.000 0.000 0.397) 0.397 21.931 ( 0.000 0.000 0.438) 0.438 21.938 ( 0.000 0.000 -0.351) 0.351 21.957 ( 0.000 0.000 -0.362) 0.362 22.197 ( 0.000 0.000 -0.308) 0.308 22.377 ( 0.000 0.000 -3.344) 3.344 22.624 ( 0.000 0.000 5.530) 5.530 22.780 ( 0.000 0.000 -0.588) 0.588 24.482 ( 0.000 0.000 7.283) 7.283 25.121 ( 0.000 0.000 -14.950) 14.950 26.192 ( 0.000 0.000 4.861) 4.861 26.501 ( 0.000 0.000 -5.323) 5.323 26.870 ( 0.000 0.000 3.752) 3.752 26.907 ( 0.000 0.000 2.678) 2.678 28.073 ( 0.000 0.000 3.762) 3.762 28.371 ( 0.000 0.000 -5.935) 5.935 ======================= Grid point 99 (34/64) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( 7.111 0.000 24.544) 25.553 1.425 ( 10.602 0.000 27.638) 29.602 1.869 ( 1.699 0.000 -4.458) 4.771 1.986 ( 11.632 0.000 2.938) 11.997 2.217 ( 19.220 0.000 29.141) 34.909 2.570 ( -3.960 0.000 -12.017) 12.653 2.572 ( 1.590 0.000 -10.024) 10.149 2.791 ( -8.748 0.000 -6.000) 10.608 2.849 ( -4.863 0.000 -1.817) 5.192 3.146 ( -3.097 0.000 -12.314) 12.698 3.449 ( 1.490 0.000 4.197) 4.453 3.452 ( -8.775 0.000 -1.175) 8.853 3.630 ( -3.186 0.000 0.655) 3.252 3.703 ( -2.291 0.000 -10.650) 10.894 3.800 ( 2.924 0.000 -3.904) 4.877 4.258 ( -1.605 0.000 -11.305) 11.418 4.509 ( -8.277 0.000 -7.948) 11.476 4.650 ( -6.429 0.000 -4.598) 7.904 4.731 ( 7.983 0.000 1.444) 8.112 4.844 ( 13.069 0.000 -1.339) 13.137 5.180 ( -13.708 0.000 4.487) 14.424 5.250 ( 2.280 0.000 -4.241) 4.815 5.258 ( 1.191 0.000 -5.695) 5.818 5.469 ( -11.310 0.000 2.824) 11.657 5.773 ( -0.071 0.000 2.292) 2.293 5.855 ( -0.395 0.000 0.253) 0.469 6.110 ( 14.400 0.000 8.763) 16.857 6.128 ( 1.428 0.000 15.361) 15.427 6.263 ( -16.526 0.000 -4.024) 17.009 6.520 ( 4.796 0.000 -0.706) 4.848 6.621 ( -10.060 0.000 -10.199) 14.326 6.730 ( 3.951 0.000 9.216) 10.027 6.774 ( -5.487 0.000 -4.557) 7.132 7.055 ( 1.029 0.000 3.917) 4.050 7.091 ( -0.017 0.000 5.206) 5.206 7.141 ( 1.441 0.000 3.921) 4.177 7.454 ( -1.369 0.000 -6.386) 6.531 7.652 ( -5.802 0.000 5.963) 8.320 7.756 ( -1.384 0.000 5.572) 5.741 8.034 ( 1.057 0.000 1.029) 1.475 8.094 ( 29.371 0.000 -22.759) 37.157 8.222 ( 1.187 0.000 -3.232) 3.443 8.273 ( -12.544 0.000 11.261) 16.858 8.468 ( 2.224 0.000 18.005) 18.142 8.606 ( 4.072 0.000 15.127) 15.665 8.681 ( 6.194 0.000 0.481) 6.212 9.049 ( 11.469 0.000 -4.791) 12.429 9.400 ( 8.850 0.000 -5.500) 10.420 9.575 ( -1.970 0.000 -18.864) 18.967 9.672 ( 4.687 0.000 -7.976) 9.251 9.900 ( 3.063 0.000 13.114) 13.467 10.459 ( 2.684 0.000 -5.799) 6.390 10.527 ( -6.389 0.000 -9.035) 11.065 10.701 ( -6.613 0.000 0.255) 6.618 10.928 ( 2.568 0.000 0.896) 2.720 11.309 ( 4.396 0.000 0.010) 4.396 11.310 ( -1.099 0.000 -1.343) 1.735 11.524 ( 1.589 0.000 -3.131) 3.511 12.076 ( -11.341 0.000 -6.868) 13.258 12.282 ( -14.978 0.000 -14.110) 20.578 12.440 ( 0.674 0.000 -1.216) 1.391 12.485 ( 0.297 0.000 -3.051) 3.066 12.542 ( 7.602 0.000 3.724) 8.465 12.873 ( 2.343 0.000 4.109) 4.730 13.044 ( -2.307 0.000 -1.571) 2.791 13.221 ( -2.194 0.000 -8.628) 8.902 13.519 ( -1.514 0.000 12.943) 13.031 13.684 ( 6.179 0.000 1.703) 6.410 13.807 ( 7.398 0.000 -5.190) 9.037 14.069 ( -12.457 0.000 0.088) 12.457 14.355 ( -0.530 0.000 4.379) 4.411 14.384 ( 0.270 0.000 3.522) 3.532 14.481 ( -0.690 0.000 10.874) 10.896 14.783 ( 7.808 0.000 5.143) 9.349 15.322 ( -29.879 0.000 16.253) 34.013 15.576 ( -7.035 0.000 -1.917) 7.292 20.234 ( 17.392 0.000 3.058) 17.659 20.570 ( 22.822 0.000 -8.631) 24.399 21.678 ( -5.409 0.000 -0.074) 5.409 21.759 ( -5.316 0.000 -0.038) 5.316 21.911 ( -0.089 0.000 0.424) 0.433 21.926 ( -0.338 0.000 0.337) 0.478 21.941 ( 0.235 0.000 -0.261) 0.351 21.957 ( -0.065 0.000 -0.367) 0.373 22.276 ( 8.730 0.000 3.426) 9.379 22.553 ( 3.071 0.000 2.053) 3.694 22.804 ( 6.347 0.000 -1.801) 6.597 22.873 ( 20.582 0.000 -10.590) 23.147 24.579 ( 9.120 0.000 -1.393) 9.226 25.124 ( 0.260 0.000 -15.148) 15.150 26.112 ( -6.732 0.000 3.632) 7.650 26.365 ( -10.953 0.000 -3.643) 11.543 26.928 ( 4.904 0.000 2.558) 5.531 26.993 ( 6.966 0.000 0.945) 7.030 28.018 ( -5.060 0.000 2.713) 5.742 28.215 ( -12.934 0.000 -1.946) 13.079 ======================= Grid point 100 (35/64) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( 12.886 0.000 15.257) 19.970 1.787 ( 20.752 0.000 17.006) 26.830 1.899 ( 0.550 0.000 -3.177) 3.224 2.245 ( 9.764 0.000 -3.277) 10.299 2.467 ( -3.885 0.000 1.326) 4.105 2.552 ( -10.078 0.000 -11.348) 15.177 2.601 ( -0.712 0.000 -0.971) 1.204 2.633 ( 10.652 0.000 -1.354) 10.738 2.750 ( -3.603 0.000 -0.406) 3.626 3.046 ( -8.831 0.000 -4.648) 9.979 3.429 ( 10.123 0.000 -4.192) 10.957 3.482 ( 1.491 0.000 4.394) 4.640 3.565 ( -2.526 0.000 3.505) 4.321 3.650 ( 1.435 0.000 -12.743) 12.824 3.915 ( 8.718 0.000 -6.576) 10.920 4.210 ( -3.303 0.000 -6.027) 6.873 4.326 ( -6.460 0.000 -10.733) 12.527 4.614 ( -8.207 0.000 -9.768) 12.758 4.753 ( -10.165 0.000 7.714) 12.760 4.962 ( 13.549 0.000 3.588) 14.016 5.100 ( -14.341 0.000 0.717) 14.359 5.214 ( 20.101 0.000 -2.907) 20.311 5.286 ( -3.146 0.000 -0.449) 3.178 5.397 ( 1.407 0.000 -5.853) 6.020 5.693 ( -12.086 0.000 1.197) 12.145 5.827 ( -1.532 0.000 1.530) 2.166 5.955 ( -7.350 0.000 1.011) 7.419 6.138 ( -6.100 0.000 10.150) 11.842 6.337 ( -8.480 0.000 -11.005) 13.893 6.342 ( 9.199 0.000 10.887) 14.253 6.598 ( -9.326 0.000 -2.295) 9.605 6.717 ( 12.443 0.000 2.284) 12.651 6.744 ( -4.366 0.000 10.353) 11.236 7.061 ( -1.772 0.000 -1.175) 2.126 7.089 ( 2.570 0.000 13.428) 13.671 7.234 ( 4.866 0.000 1.078) 4.984 7.392 ( -3.391 0.000 -3.679) 5.003 7.453 ( -10.440 0.000 13.333) 16.934 7.690 ( -2.072 0.000 3.604) 4.157 7.958 ( -14.289 0.000 8.980) 16.877 8.079 ( 3.033 0.000 0.509) 3.075 8.219 ( -1.832 0.000 -3.073) 3.578 8.533 ( 4.028 0.000 15.816) 16.321 8.669 ( 0.509 0.000 9.302) 9.316 8.746 ( 24.866 0.000 -34.368) 42.420 8.881 ( 10.866 0.000 -2.769) 11.213 9.294 ( 8.081 0.000 -2.951) 8.603 9.491 ( -5.135 0.000 -22.197) 22.784 9.639 ( 12.879 0.000 -5.502) 14.005 9.839 ( 9.715 0.000 -4.941) 10.899 10.014 ( 8.389 0.000 7.246) 11.085 10.340 ( -10.104 0.000 -2.296) 10.362 10.461 ( -4.122 0.000 -5.537) 6.903 10.496 ( -11.499 0.000 7.110) 13.520 11.026 ( 5.780 0.000 -6.856) 8.967 11.258 ( -3.812 0.000 -5.404) 6.613 11.431 ( 6.667 0.000 -2.282) 7.047 11.572 ( 2.862 0.000 -2.389) 3.728 11.844 ( -9.949 0.000 -7.153) 12.253 11.941 ( -14.129 0.000 -7.348) 15.925 12.458 ( 0.973 0.000 -1.520) 1.805 12.488 ( -0.157 0.000 -2.652) 2.657 12.704 ( 7.276 0.000 6.740) 9.918 12.947 ( 4.391 0.000 2.295) 4.954 12.970 ( -4.557 0.000 2.521) 5.208 13.152 ( -4.133 0.000 -5.147) 6.601 13.511 ( 1.244 0.000 11.448) 11.515 13.779 ( -8.720 0.000 6.535) 10.896 13.831 ( 3.828 0.000 -0.498) 3.860 13.965 ( 4.629 0.000 -5.229) 6.984 14.353 ( 0.293 0.000 3.824) 3.835 14.381 ( -0.514 0.000 3.009) 3.052 14.515 ( 3.122 0.000 8.849) 9.383 14.838 ( -12.836 0.000 21.281) 24.853 14.966 ( 6.625 0.000 0.045) 6.625 15.383 ( -10.271 0.000 -2.581) 10.590 20.650 ( 18.322 0.000 5.894) 19.247 20.885 ( 7.746 0.000 0.044) 7.746 21.569 ( -4.033 0.000 -1.517) 4.309 21.638 ( -5.533 0.000 -1.759) 5.806 21.910 ( 0.002 0.000 0.454) 0.454 21.918 ( -0.361 0.000 0.376) 0.521 21.946 ( 0.236 0.000 -0.305) 0.386 21.954 ( -0.133 0.000 -0.372) 0.395 22.470 ( 7.335 0.000 5.260) 9.026 22.576 ( 0.132 0.000 5.227) 5.228 22.946 ( 9.473 0.000 1.412) 9.578 23.219 ( 6.382 0.000 -7.188) 9.613 24.845 ( 13.947 0.000 -16.117) 21.314 25.129 ( -0.140 0.000 -15.886) 15.886 25.949 ( -6.997 0.000 -0.487) 7.014 26.098 ( -12.619 0.000 -4.752) 13.484 27.069 ( 8.063 0.000 2.910) 8.572 27.162 ( 7.605 0.000 0.413) 7.616 27.869 ( -8.106 0.000 0.841) 8.149 27.905 ( -13.852 0.000 1.550) 13.939 ======================= Grid point 101 (36/64) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( -8.579 0.000 6.127) 10.542 1.828 ( 8.579 0.000 6.127) 10.542 2.216 ( -17.488 0.000 7.218) 18.919 2.216 ( 17.488 0.000 7.218) 18.919 2.370 ( -4.990 0.000 -11.741) 12.757 2.370 ( 4.990 0.000 -11.741) 12.757 2.665 ( -4.833 0.000 1.677) 5.116 2.665 ( 4.833 0.000 1.677) 5.116 2.831 ( -9.212 0.000 -4.252) 10.146 2.831 ( 9.212 0.000 -4.252) 10.146 3.518 ( -1.957 0.000 4.576) 4.977 3.518 ( 1.957 0.000 4.576) 4.977 3.665 ( -6.028 0.000 -15.870) 16.977 3.665 ( 6.028 0.000 -15.870) 16.977 4.172 ( -8.510 0.000 0.089) 8.510 4.172 ( 8.510 0.000 0.089) 8.510 4.261 ( -14.895 0.000 -5.698) 15.948 4.261 ( 14.895 0.000 -5.698) 15.948 4.811 ( -8.855 0.000 0.041) 8.855 4.811 ( 8.855 0.000 0.041) 8.855 5.303 ( -17.462 0.000 4.112) 17.940 5.303 ( 17.462 0.000 4.112) 17.940 5.326 ( -5.538 0.000 -2.976) 6.287 5.326 ( 5.538 0.000 -2.976) 6.287 5.678 ( -17.707 0.000 -3.341) 18.019 5.678 ( 17.707 0.000 -3.341) 18.019 5.912 ( -2.622 0.000 2.275) 3.471 5.912 ( 2.622 0.000 2.275) 3.471 6.403 ( -8.119 0.000 -2.713) 8.560 6.403 ( 8.119 0.000 -2.713) 8.560 6.561 ( -10.804 0.000 11.391) 15.700 6.561 ( 10.804 0.000 11.391) 15.700 6.958 ( -8.415 0.000 -1.714) 8.587 6.958 ( 8.415 0.000 -1.714) 8.587 7.228 ( -9.726 0.000 17.170) 19.733 7.228 ( 9.726 0.000 17.170) 19.733 7.322 ( -3.420 0.000 -0.464) 3.452 7.322 ( 3.420 0.000 -0.464) 3.452 7.730 ( -6.327 0.000 5.790) 8.576 7.730 ( 6.327 0.000 5.790) 8.576 8.155 ( -3.668 0.000 -0.594) 3.715 8.155 ( 3.668 0.000 -0.594) 3.715 8.625 ( -3.931 0.000 10.020) 10.764 8.625 ( 3.931 0.000 10.020) 10.764 9.038 ( -2.510 0.000 -20.880) 21.030 9.038 ( 2.510 0.000 -20.880) 21.030 9.382 ( -5.045 0.000 -10.002) 11.202 9.382 ( 5.045 0.000 -10.002) 11.202 9.903 ( -8.655 0.000 -8.527) 12.150 9.903 ( 8.655 0.000 -8.527) 12.150 10.261 ( -7.506 0.000 8.421) 11.280 10.261 ( 7.506 0.000 8.421) 11.280 10.265 ( -12.941 0.000 -2.646) 13.208 10.265 ( 12.941 0.000 -2.646) 13.208 11.153 ( -5.737 0.000 -7.798) 9.681 11.153 ( 5.737 0.000 -7.798) 9.681 11.580 ( -5.707 0.000 -5.201) 7.721 11.580 ( 5.707 0.000 -5.201) 7.721 11.734 ( -3.911 0.000 -2.994) 4.926 11.734 ( 3.911 0.000 -2.994) 4.926 12.478 ( -0.761 0.000 -2.046) 2.183 12.478 ( 0.761 0.000 -2.046) 2.183 12.851 ( -6.352 0.000 5.900) 8.669 12.851 ( 6.352 0.000 5.900) 8.669 13.051 ( -5.075 0.000 -1.040) 5.180 13.051 ( 5.075 0.000 -1.040) 5.180 13.591 ( -6.412 0.000 8.459) 10.615 13.591 ( 6.412 0.000 8.459) 10.615 13.957 ( -4.668 0.000 -2.652) 5.369 13.957 ( 4.668 0.000 -2.652) 5.369 14.366 ( -0.800 0.000 3.142) 3.242 14.366 ( 0.800 0.000 3.142) 3.242 14.624 ( -7.227 0.000 13.486) 15.300 14.624 ( 7.227 0.000 13.486) 15.300 15.159 ( -10.197 0.000 -1.351) 10.286 15.159 ( 10.197 0.000 -1.351) 10.286 20.917 ( -5.393 0.000 5.284) 7.550 20.917 ( 5.393 0.000 5.284) 7.550 21.544 ( -2.235 0.000 -2.191) 3.130 21.544 ( 2.235 0.000 -2.191) 3.130 21.912 ( -0.208 0.000 0.436) 0.483 21.912 ( 0.208 0.000 0.436) 0.483 21.951 ( -0.195 0.000 -0.354) 0.404 21.951 ( 0.195 0.000 -0.354) 0.404 22.561 ( -1.831 0.000 5.542) 5.837 22.561 ( 1.831 0.000 5.542) 5.837 23.170 ( -8.928 0.000 1.307) 9.023 23.170 ( 8.928 0.000 1.307) 9.023 25.078 ( -6.178 0.000 -17.943) 18.976 25.078 ( 6.178 0.000 -17.943) 18.976 25.899 ( -3.972 0.000 -4.859) 6.276 25.899 ( 3.972 0.000 -4.859) 6.276 27.225 ( -3.803 0.000 2.787) 4.715 27.225 ( 3.803 0.000 2.787) 4.715 27.740 ( -0.854 0.000 0.461) 0.971 27.740 ( 0.854 0.000 0.461) 0.971 ======================= Grid point 105 (37/64) ======================= q-point: ( 0.00 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 0.000 1.765 24.692) 24.755 1.477 ( 0.000 10.020 26.308) 28.152 2.092 ( 0.000 15.786 -5.357) 16.670 2.126 ( 0.000 22.631 5.562) 23.305 2.371 ( 0.000 33.674 22.138) 40.299 2.721 ( 0.000 8.809 -2.792) 9.241 2.902 ( 0.000 12.611 -19.422) 23.157 3.106 ( 0.000 11.859 -10.199) 15.642 3.156 ( 0.000 18.954 -6.377) 19.998 3.267 ( 0.000 28.683 1.605) 28.727 3.446 ( 0.000 -1.172 -4.122) 4.285 3.582 ( 0.000 -4.306 2.380) 4.920 3.597 ( 0.000 1.306 -2.493) 2.814 3.779 ( 0.000 6.310 -1.654) 6.523 3.794 ( 0.000 3.034 -1.850) 3.554 4.328 ( 0.000 4.382 -13.029) 13.747 4.585 ( 0.000 1.329 -4.943) 5.118 4.663 ( 0.000 -3.320 -1.406) 3.606 4.712 ( 0.000 2.113 2.413) 3.207 4.853 ( 0.000 0.535 -0.390) 0.662 5.055 ( 0.000 3.963 -13.006) 13.596 5.199 ( 0.000 -0.620 -8.559) 8.581 5.448 ( 0.000 -5.736 6.182) 8.433 5.607 ( 0.000 -10.917 -1.081) 10.970 5.677 ( 0.000 -6.097 11.519) 13.033 5.832 ( 0.000 4.341 3.209) 5.398 5.950 ( 0.000 5.187 0.035) 5.187 6.126 ( 0.000 -0.989 15.610) 15.641 6.156 ( 0.000 -13.313 -5.942) 14.579 6.595 ( 0.000 -4.379 -5.972) 7.406 6.604 ( 0.000 -3.008 1.638) 3.425 6.707 ( 0.000 -5.722 11.192) 12.570 6.868 ( 0.000 4.578 -1.261) 4.749 6.998 ( 0.000 -1.942 0.940) 2.158 7.121 ( 0.000 4.177 -2.953) 5.115 7.405 ( 0.000 14.877 -0.282) 14.880 7.428 ( 0.000 5.865 -0.320) 5.874 7.460 ( 0.000 -4.589 -5.499) 7.162 7.766 ( 0.000 -6.835 5.944) 9.058 7.798 ( 0.000 -1.627 -1.078) 1.952 8.245 ( 0.000 5.880 6.628) 8.861 8.348 ( 0.000 15.168 -8.600) 17.437 8.363 ( 0.000 0.031 8.192) 8.193 8.544 ( 0.000 15.083 4.428) 15.720 8.634 ( 0.000 -1.283 6.713) 6.835 8.761 ( 0.000 13.895 13.916) 19.666 8.862 ( 0.000 -2.354 -5.272) 5.774 9.305 ( 0.000 0.566 -4.540) 4.575 9.575 ( 0.000 -2.694 -15.660) 15.890 9.647 ( 0.000 2.724 -9.928) 10.295 9.856 ( 0.000 -0.871 10.732) 10.767 10.291 ( 0.000 -8.932 -3.481) 9.586 10.590 ( 0.000 -1.646 -11.348) 11.467 10.687 ( 0.000 -9.135 -1.794) 9.309 10.869 ( 0.000 -4.062 1.045) 4.194 11.195 ( 0.000 -6.801 -0.976) 6.871 11.345 ( 0.000 3.845 1.492) 4.124 11.496 ( 0.000 -0.100 -1.713) 1.715 12.220 ( 0.000 -8.594 8.917) 12.384 12.298 ( 0.000 -3.072 -13.043) 13.400 12.419 ( 0.000 0.248 -13.798) 13.800 12.539 ( 0.000 -0.148 -2.424) 2.429 12.568 ( 0.000 0.662 -4.839) 4.884 12.589 ( 0.000 -10.937 -4.313) 11.757 12.970 ( 0.000 -8.447 -2.799) 8.898 13.102 ( 0.000 1.407 1.172) 1.831 13.644 ( 0.000 4.812 4.881) 6.854 13.839 ( 0.000 9.200 -0.776) 9.233 13.932 ( 0.000 12.980 2.509) 13.221 14.243 ( 0.000 5.837 -1.005) 5.923 14.398 ( 0.000 3.040 5.214) 6.036 14.432 ( 0.000 5.038 2.521) 5.633 14.564 ( 0.000 -0.029 7.425) 7.425 14.591 ( 0.000 -1.253 6.897) 7.009 15.610 ( 0.000 -4.252 -1.492) 4.506 15.650 ( 0.000 -13.147 3.925) 13.720 20.025 ( 0.000 -0.740 0.815) 1.101 20.126 ( 0.000 -0.794 -2.193) 2.333 21.417 ( 0.000 -19.752 12.543) 23.398 21.546 ( 0.000 -15.094 1.769) 15.197 21.739 ( 0.000 -3.514 -0.414) 3.538 21.851 ( 0.000 -3.982 -0.906) 4.084 22.025 ( 0.000 6.363 0.758) 6.408 22.074 ( 0.000 7.949 -2.629) 8.372 22.424 ( 0.000 13.529 4.463) 14.246 22.659 ( 0.000 4.583 5.501) 7.160 22.750 ( 0.000 0.379 -1.590) 1.634 23.022 ( 0.000 23.322 -15.587) 28.051 24.709 ( 0.000 19.048 -5.320) 19.777 25.167 ( 0.000 4.253 -14.218) 14.840 26.245 ( 0.000 4.754 4.293) 6.405 26.552 ( 0.000 4.089 -5.713) 7.026 26.887 ( 0.000 1.637 4.156) 4.467 26.945 ( 0.000 3.319 2.179) 3.970 28.072 ( 0.000 -0.167 3.260) 3.264 28.274 ( 0.000 -7.595 -1.189) 7.687 ======================= Grid point 106 (38/64) ======================= q-point: ( 0.17 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 9.506 5.706 19.390) 22.335 1.680 ( 15.578 9.838 23.643) 29.974 2.103 ( 3.363 17.206 -4.184) 18.024 2.159 ( 3.462 20.470 1.643) 20.826 2.521 ( -0.810 3.157 -8.183) 8.808 2.617 ( 7.272 27.989 17.640) 33.874 2.944 ( 2.449 20.529 -13.988) 24.962 3.022 ( -8.339 10.858 -9.551) 16.693 3.073 ( -5.744 15.539 -2.115) 16.701 3.238 ( -2.488 26.105 1.326) 26.257 3.436 ( -5.741 3.073 -3.189) 7.250 3.471 ( -0.608 -1.066 0.226) 1.248 3.677 ( 3.456 2.989 -1.860) 4.934 3.742 ( -3.216 6.093 -2.078) 7.196 3.789 ( -0.069 0.123 -1.888) 1.893 4.286 ( -3.108 2.843 -10.148) 10.987 4.503 ( -8.104 1.050 -10.130) 13.015 4.597 ( -3.083 -3.142 -3.216) 5.452 4.807 ( 4.132 4.218 -0.576) 5.933 4.838 ( 10.195 -0.993 -2.064) 10.449 5.143 ( -18.279 -3.635 5.664) 19.479 5.205 ( 0.790 -3.599 -5.044) 6.246 5.245 ( 3.805 -0.444 -6.204) 7.292 5.418 ( -9.163 -4.439 1.242) 10.257 5.778 ( -0.885 -4.915 2.432) 5.554 5.905 ( 4.073 -0.599 4.009) 5.746 6.008 ( 3.661 6.221 0.715) 7.253 6.105 ( -0.682 -5.145 12.130) 13.194 6.269 ( 6.567 -11.455 -4.759) 14.035 6.396 ( -6.207 4.306 3.183) 8.198 6.638 ( -0.940 -3.368 8.806) 9.475 6.714 ( -0.301 -6.717 1.449) 6.878 6.863 ( -9.663 5.393 0.781) 11.094 6.958 ( -7.413 -3.140 5.150) 9.557 7.031 ( 1.620 -1.497 -5.385) 5.820 7.401 ( 1.069 10.031 -0.872) 10.126 7.459 ( 0.303 4.621 2.037) 5.059 7.635 ( 6.147 -3.112 3.027) 7.526 7.744 ( 1.951 -2.929 -3.104) 4.692 7.772 ( 0.255 -4.839 0.269) 4.853 8.135 ( -8.722 -0.610 11.267) 14.262 8.366 ( -0.290 4.296 -2.784) 5.127 8.371 ( 1.255 8.959 -0.529) 9.062 8.624 ( 3.842 7.413 4.845) 9.654 8.712 ( 7.245 10.941 2.549) 13.367 8.767 ( 6.810 11.479 2.702) 13.618 9.020 ( 11.375 -2.074 -4.576) 12.435 9.403 ( 8.417 0.272 -6.039) 10.363 9.579 ( -0.172 -1.467 -15.473) 15.544 9.653 ( 1.388 0.223 -8.098) 8.219 9.900 ( 3.536 -0.495 10.906) 11.476 10.312 ( 0.666 -9.091 -3.428) 9.738 10.548 ( -3.745 -1.714 -8.755) 9.675 10.612 ( -6.685 -8.606 2.835) 11.260 10.905 ( 3.555 -2.957 -4.555) 6.491 11.217 ( 1.121 -7.361 -2.983) 8.022 11.360 ( 1.921 3.823 0.434) 4.300 11.518 ( 1.882 0.227 -1.586) 2.471 12.026 ( -10.537 -5.726 -5.248) 13.090 12.195 ( -13.638 -4.800 -9.228) 17.152 12.453 ( 4.891 -0.487 -1.287) 5.081 12.550 ( -0.356 2.975 -3.494) 4.602 12.600 ( 4.213 -0.798 -3.873) 5.778 12.700 ( 6.230 -9.105 -3.016) 11.437 12.922 ( -3.176 -5.890 -0.327) 6.699 13.126 ( 0.624 0.647 -0.586) 1.073 13.596 ( -3.222 5.439 8.811) 10.844 13.895 ( 4.456 7.734 0.296) 8.931 13.968 ( 0.541 3.894 1.785) 4.318 14.130 ( -7.567 12.445 -1.058) 14.604 14.362 ( -2.162 0.898 5.437) 5.919 14.396 ( -1.883 1.995 5.518) 6.162 14.511 ( 2.075 4.090 6.383) 7.860 14.775 ( 7.965 -0.348 3.737) 8.805 15.277 ( -24.135 -3.454 15.059) 28.657 15.539 ( -6.277 -3.434 -2.296) 7.514 20.224 ( 17.044 -0.744 2.535) 17.248 20.518 ( 23.723 -4.680 -7.956) 25.455 21.398 ( -1.567 -17.051 5.742) 18.060 21.543 ( -2.154 -16.344 1.143) 16.525 21.771 ( 4.546 -3.508 1.364) 5.902 21.887 ( 2.300 -3.254 -0.321) 3.997 22.015 ( -0.874 6.012 0.617) 6.106 22.066 ( -0.892 7.521 -2.501) 7.976 22.485 ( 5.461 12.619 4.836) 14.575 22.664 ( 0.410 5.564 5.792) 8.042 22.797 ( 4.057 -0.799 -0.449) 4.159 23.111 ( 7.282 13.888 -14.359) 21.262 24.781 ( 6.761 16.890 -9.843) 20.684 25.174 ( 0.612 4.609 -14.354) 15.088 26.161 ( -7.083 4.374 3.253) 8.938 26.411 ( -11.408 3.794 -3.788) 12.606 26.945 ( 4.954 1.696 2.880) 5.976 27.026 ( 6.643 2.848 0.731) 7.265 28.014 ( -5.325 -0.429 2.377) 5.847 28.141 ( -11.311 -5.926 0.795) 12.794 ======================= Grid point 107 (39/64) ======================= q-point: ( 0.33 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 13.977 4.227 9.439) 17.387 1.993 ( 7.421 11.896 12.871) 19.033 2.203 ( 7.061 23.685 0.572) 24.722 2.312 ( 10.320 11.311 -7.674) 17.127 2.527 ( 5.229 -0.360 -7.062) 8.795 2.731 ( -2.356 17.681 2.555) 18.019 2.785 ( -11.291 16.658 -9.216) 22.134 2.963 ( -4.771 16.333 3.921) 17.461 3.037 ( 2.376 18.786 -5.528) 19.727 3.166 ( -5.004 26.495 1.443) 27.002 3.376 ( 4.458 1.174 -0.838) 4.685 3.552 ( 2.162 3.179 4.293) 5.763 3.626 ( 1.145 -0.526 -11.458) 11.527 3.711 ( 2.940 12.329 4.933) 13.601 3.912 ( 8.948 -0.550 -7.066) 11.415 4.227 ( -1.908 2.021 -5.267) 5.955 4.335 ( -5.995 2.402 -10.152) 12.032 4.581 ( -3.761 -2.420 -8.014) 9.177 4.708 ( -14.924 -3.039 6.018) 16.376 4.990 ( 1.072 -1.248 0.712) 1.793 5.008 ( 1.971 -5.049 -1.174) 5.546 5.090 ( -0.756 -7.218 -0.423) 7.270 5.256 ( -0.603 -7.960 -4.293) 9.064 5.390 ( 6.445 2.266 -2.548) 7.292 5.662 ( -10.915 -4.350 1.627) 11.862 5.931 ( -2.587 7.996 0.482) 8.418 6.032 ( -1.092 6.854 3.384) 7.721 6.075 ( 0.580 -3.625 5.752) 6.824 6.297 ( 0.811 -5.229 -6.390) 8.297 6.421 ( -4.578 4.296 3.673) 7.273 6.525 ( -9.376 -4.769 4.089) 11.286 6.672 ( 6.015 -5.203 3.500) 8.689 6.716 ( -4.321 -4.547 4.681) 7.827 6.953 ( 7.061 -5.225 13.033) 15.716 6.994 ( -3.915 -4.241 -2.209) 6.180 7.380 ( -3.092 0.478 8.929) 9.461 7.441 ( -1.569 6.862 4.785) 8.512 7.564 ( -7.435 10.552 -0.696) 12.927 7.703 ( -0.223 3.969 2.201) 4.544 7.905 ( -10.787 -1.435 10.083) 14.836 8.014 ( 10.840 -8.641 -2.310) 14.054 8.307 ( -4.153 3.596 -3.506) 6.517 8.447 ( 5.831 2.597 2.113) 6.724 8.670 ( -1.395 4.009 11.437) 12.199 8.927 ( 12.568 5.082 -1.822) 13.679 9.001 ( 11.113 12.410 -19.398) 25.569 9.279 ( 10.315 -1.700 -5.141) 11.650 9.507 ( -3.070 1.417 -16.246) 16.594 9.638 ( 8.898 -0.825 -5.013) 10.246 9.761 ( 8.378 -5.457 -5.661) 11.490 10.000 ( 6.418 -2.239 5.683) 8.860 10.258 ( -5.372 -6.148 -0.341) 8.172 10.414 ( -9.274 -6.718 7.594) 13.741 10.450 ( -7.858 -3.134 -6.280) 10.536 11.010 ( 5.727 -2.318 -9.492) 11.326 11.206 ( -2.235 -5.206 -7.008) 9.011 11.447 ( 5.983 1.822 -2.055) 6.583 11.571 ( 3.017 0.606 -2.501) 3.966 11.812 ( -9.080 -4.010 -6.452) 11.839 11.913 ( -11.632 -0.594 -6.157) 13.175 12.498 ( 0.761 1.398 -1.247) 2.022 12.535 ( -0.946 1.291 -3.255) 3.628 12.727 ( 5.655 -6.412 -0.635) 8.573 12.810 ( 3.324 -7.956 -2.612) 9.009 12.876 ( 0.349 -0.138 4.617) 4.632 13.093 ( -3.811 3.550 0.374) 5.221 13.552 ( -0.121 3.359 10.381) 10.912 13.789 ( -10.795 -0.009 8.012) 13.443 14.025 ( 7.291 8.057 0.718) 10.890 14.169 ( 5.830 11.679 -3.978) 13.645 14.326 ( -1.603 0.375 4.219) 4.529 14.347 ( -3.519 2.176 2.336) 4.751 14.568 ( 2.598 3.874 7.248) 8.619 14.799 ( -10.485 -2.894 20.445) 23.158 14.999 ( 4.458 3.072 -0.095) 5.415 15.367 ( -9.210 -1.522 -3.145) 9.850 20.632 ( 18.130 -1.442 4.954) 18.850 20.867 ( 8.795 -1.799 -1.126) 9.047 21.362 ( -1.381 -14.170 0.228) 14.239 21.459 ( -4.780 -13.193 -0.959) 14.065 21.885 ( 4.535 -2.220 0.316) 5.059 21.933 ( 2.187 -0.702 0.164) 2.303 21.989 ( -1.519 4.732 0.240) 4.976 22.036 ( -1.853 5.701 -2.004) 6.321 22.612 ( 4.746 10.575 5.765) 12.945 22.672 ( 0.173 6.841 6.080) 9.154 22.934 ( 9.357 -1.029 1.288) 9.502 23.236 ( 1.934 0.996 -5.797) 6.192 24.982 ( 10.855 11.929 -16.706) 23.221 25.191 ( 0.765 5.910 -14.875) 16.024 25.988 ( -7.590 3.331 -0.426) 8.300 26.132 ( -13.182 2.860 -4.599) 14.251 27.089 ( 8.289 1.881 3.166) 9.070 27.192 ( 7.718 2.590 0.303) 8.146 27.856 ( -9.609 -1.867 1.807) 9.954 27.859 ( -12.119 -3.148 1.553) 12.618 ======================= Grid point 108 (40/64) ======================= q-point: (-0.50 0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( -8.345 2.998 2.488) 9.210 1.944 ( 8.345 2.998 2.488) 9.210 2.419 ( -9.179 20.470 0.880) 22.451 2.419 ( 9.179 20.470 0.880) 22.451 2.577 ( -8.565 16.222 -6.473) 19.453 2.577 ( 8.565 16.222 -6.473) 19.453 2.803 ( -8.722 4.928 -1.290) 10.101 2.803 ( 8.722 4.928 -1.290) 10.101 3.074 ( -2.937 27.744 1.786) 27.956 3.074 ( 2.937 27.744 1.786) 27.956 3.487 ( -3.870 -0.974 -0.528) 4.025 3.487 ( 3.870 -0.974 -0.528) 4.025 3.763 ( -4.861 8.070 -8.282) 12.544 3.763 ( 4.861 8.070 -8.282) 12.544 4.178 ( -10.842 -0.055 0.812) 10.873 4.178 ( 10.842 -0.055 0.812) 10.873 4.283 ( -10.043 4.168 -7.190) 13.035 4.283 ( 10.043 4.168 -7.190) 13.035 4.729 ( -8.777 -6.460 1.162) 10.960 4.729 ( 8.777 -6.460 1.162) 10.960 5.130 ( -3.716 -13.503 -3.094) 14.343 5.130 ( 3.716 -13.503 -3.094) 14.343 5.339 ( -14.001 0.948 3.646) 14.499 5.339 ( 14.001 0.948 3.646) 14.499 5.731 ( -17.109 2.690 -4.296) 17.844 5.731 ( 17.109 2.690 -4.296) 17.844 6.027 ( -1.974 9.796 0.819) 10.027 6.027 ( 1.974 9.796 0.819) 10.027 6.318 ( -6.206 -7.691 0.886) 9.922 6.318 ( 6.206 -7.691 0.886) 9.922 6.551 ( -8.757 -2.811 7.075) 11.604 6.551 ( 8.757 -2.811 7.075) 11.604 6.853 ( -8.059 -7.655 -1.503) 11.217 6.853 ( 8.059 -7.655 -1.503) 11.217 7.215 ( -12.874 0.078 15.280) 19.980 7.215 ( 12.874 0.078 15.280) 19.980 7.435 ( -2.193 6.514 4.146) 8.028 7.435 ( 2.193 6.514 4.146) 8.028 7.747 ( -4.174 4.457 3.041) 6.821 7.747 ( 4.174 4.457 3.041) 6.821 8.193 ( -6.559 -0.195 -2.160) 6.909 8.193 ( 6.559 -0.195 -2.160) 6.909 8.585 ( -5.971 1.088 6.245) 8.708 8.585 ( 5.971 1.088 6.245) 8.708 9.117 ( -3.133 5.581 -13.163) 14.637 9.117 ( 3.133 5.581 -13.163) 14.637 9.418 ( -5.083 2.769 -9.143) 10.821 9.418 ( 5.083 2.769 -9.143) 10.821 9.822 ( -6.125 -7.192 -5.998) 11.190 9.822 ( 6.125 -7.192 -5.998) 11.190 10.205 ( -10.030 -4.008 -1.583) 10.917 10.205 ( 10.030 -4.008 -1.583) 10.917 10.242 ( -7.099 -3.548 5.133) 9.452 10.242 ( 7.099 -3.548 5.133) 9.452 11.129 ( -4.852 -2.863 -9.768) 11.276 11.129 ( 4.852 -2.863 -9.768) 11.276 11.585 ( -5.173 -0.099 -5.702) 7.699 11.585 ( 5.173 -0.099 -5.702) 7.699 11.724 ( -4.616 0.142 -2.503) 5.253 11.724 ( 4.616 0.142 -2.503) 5.253 12.514 ( -0.876 0.801 -2.421) 2.697 12.514 ( 0.876 0.801 -2.421) 2.697 12.805 ( -1.990 -9.977 -0.628) 10.193 12.805 ( 1.990 -9.977 -0.628) 10.193 12.977 ( -6.367 5.648 3.780) 9.313 12.977 ( 6.367 5.648 3.780) 9.313 13.609 ( -5.604 1.302 8.637) 10.378 13.609 ( 5.604 1.302 8.637) 10.378 14.193 ( -7.136 13.559 -0.304) 15.325 14.193 ( 7.136 13.559 -0.304) 15.325 14.289 ( -2.207 -3.280 1.571) 4.254 14.289 ( 2.207 -3.280 1.571) 4.254 14.632 ( -4.333 0.641 14.425) 15.075 14.632 ( 4.333 0.641 14.425) 15.075 15.166 ( -9.143 0.711 -2.694) 9.558 15.166 ( 9.143 0.711 -2.694) 9.558 20.904 ( -5.808 -1.193 4.560) 7.480 20.904 ( 5.808 -1.193 4.560) 7.480 21.369 ( -2.691 -12.670 -1.677) 13.061 21.369 ( 2.691 -12.670 -1.677) 13.061 21.949 ( -1.966 2.334 0.227) 3.060 21.949 ( 1.966 2.334 0.227) 3.060 21.989 ( -2.475 2.312 -1.202) 3.594 21.989 ( 2.475 2.312 -1.202) 3.594 22.666 ( -0.919 8.296 5.951) 10.251 22.666 ( 0.919 8.296 5.951) 10.251 23.155 ( -8.869 -1.467 1.204) 9.069 23.155 ( 8.869 -1.467 1.204) 9.069 25.167 ( -4.647 8.331 -16.678) 19.213 25.167 ( 4.647 8.331 -16.678) 19.213 25.927 ( -3.817 2.273 -4.572) 6.375 25.927 ( 3.817 2.273 -4.572) 6.375 27.255 ( -4.330 2.689 2.932) 5.880 27.255 ( 4.330 2.689 2.932) 5.880 27.709 ( -1.926 -2.744 0.697) 3.424 27.709 ( 1.926 -2.744 0.697) 3.424 ======================= Grid point 112 (41/64) ======================= q-point: ( 0.00 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 0.000 8.422 12.203) 14.827 1.690 ( 0.000 11.635 14.043) 18.237 2.212 ( 0.000 -6.113 -10.953) 12.543 2.494 ( 0.000 4.293 -1.891) 4.691 2.812 ( 0.000 -0.893 -7.596) 7.649 2.886 ( 0.000 24.603 0.851) 24.618 3.283 ( 0.000 -3.659 -2.353) 4.350 3.441 ( 0.000 30.779 3.355) 30.961 3.445 ( 0.000 11.858 -10.176) 15.625 3.609 ( 0.000 7.717 -0.648) 7.744 3.692 ( 0.000 2.035 2.083) 2.912 3.768 ( 0.000 12.422 11.066) 16.636 3.784 ( 0.000 28.438 -12.356) 31.006 3.979 ( 0.000 13.346 -0.416) 13.352 4.060 ( 0.000 23.417 1.705) 23.479 4.459 ( 0.000 7.443 -7.700) 10.709 4.590 ( 0.000 -2.256 -5.078) 5.556 4.686 ( 0.000 8.058 -7.734) 11.170 4.721 ( 0.000 1.393 -0.752) 1.583 4.872 ( 0.000 1.568 0.084) 1.570 5.180 ( 0.000 6.593 -9.261) 11.368 5.189 ( 0.000 -0.335 -6.024) 6.033 5.276 ( 0.000 -9.307 1.595) 9.443 5.341 ( 0.000 -12.063 -4.322) 12.814 5.532 ( 0.000 -7.340 10.804) 13.061 5.828 ( 0.000 -14.347 5.737) 15.452 5.851 ( 0.000 -8.434 2.051) 8.680 5.924 ( 0.000 -6.812 1.073) 6.896 6.194 ( 0.000 4.115 11.062) 11.803 6.455 ( 0.000 -3.557 -1.058) 3.711 6.543 ( 0.000 -2.238 10.850) 11.078 6.662 ( 0.000 4.269 -1.340) 4.474 6.751 ( 0.000 -11.283 6.130) 12.841 6.960 ( 0.000 -3.401 3.004) 4.538 7.227 ( 0.000 4.721 2.461) 5.324 7.375 ( 0.000 -1.821 -3.062) 3.562 7.536 ( 0.000 -5.403 -2.396) 5.911 7.599 ( 0.000 -8.525 4.252) 9.526 7.682 ( 0.000 10.909 -2.995) 11.313 7.923 ( 0.000 19.274 -8.390) 21.021 8.278 ( 0.000 -3.893 7.883) 8.792 8.512 ( 0.000 4.389 7.571) 8.751 8.536 ( 0.000 10.735 -1.545) 10.845 8.635 ( 0.000 6.448 12.507) 14.072 8.731 ( 0.000 -2.520 0.769) 2.635 9.082 ( 0.000 15.621 11.362) 19.316 9.084 ( 0.000 20.252 -26.514) 33.364 9.311 ( 0.000 0.265 -2.724) 2.737 9.478 ( 0.000 -4.850 -13.053) 13.924 9.731 ( 0.000 3.648 -5.953) 6.982 9.841 ( 0.000 -0.490 4.976) 5.000 10.101 ( 0.000 -10.059 -4.008) 10.828 10.407 ( 0.000 -13.941 0.619) 13.954 10.485 ( 0.000 -8.355 -12.318) 14.884 10.712 ( 0.000 -10.670 -2.924) 11.064 10.995 ( 0.000 -11.649 -5.460) 12.865 11.491 ( 0.000 9.826 0.903) 9.868 11.531 ( 0.000 3.371 0.612) 3.427 11.970 ( 0.000 -12.152 2.776) 12.465 12.141 ( 0.000 -8.528 -2.096) 8.782 12.385 ( 0.000 -4.710 -5.377) 7.148 12.430 ( 0.000 -1.299 -17.120) 17.169 12.520 ( 0.000 -1.529 -11.225) 11.329 12.545 ( 0.000 -5.330 -4.479) 6.962 13.040 ( 0.000 9.549 4.335) 10.487 13.148 ( 0.000 3.399 8.964) 9.587 13.719 ( 0.000 1.886 0.267) 1.905 13.850 ( 0.000 -3.856 -2.173) 4.426 14.143 ( 0.000 6.543 9.110) 11.216 14.332 ( 0.000 -0.219 7.764) 7.767 14.465 ( 0.000 0.587 2.616) 2.681 14.516 ( 0.000 1.474 9.545) 9.658 14.655 ( 0.000 12.253 -2.985) 12.611 14.733 ( 0.000 12.704 0.902) 12.736 15.392 ( 0.000 -10.180 7.926) 12.902 15.484 ( 0.000 -7.260 -2.209) 7.589 20.021 ( 0.000 0.407 0.244) 0.474 20.103 ( 0.000 -1.362 -1.856) 2.302 21.144 ( 0.000 -8.041 8.015) 11.354 21.255 ( 0.000 -11.687 -0.223) 11.689 21.693 ( 0.000 -0.657 -0.148) 0.674 21.788 ( 0.000 -2.178 0.187) 2.186 22.162 ( 0.000 5.884 1.059) 5.979 22.213 ( 0.000 4.752 -3.287) 5.778 22.596 ( 0.000 4.191 4.966) 6.498 22.736 ( 0.000 -0.961 -0.128) 0.969 22.877 ( 0.000 13.403 5.575) 14.516 23.280 ( 0.000 3.744 -7.427) 8.317 25.119 ( 0.000 16.644 -15.365) 22.652 25.288 ( 0.000 6.477 -12.328) 13.926 26.377 ( 0.000 7.284 2.548) 7.717 26.631 ( 0.000 2.437 -4.949) 5.516 26.940 ( 0.000 3.314 4.728) 5.774 27.023 ( 0.000 3.276 1.609) 3.650 28.061 ( 0.000 -0.913 2.251) 2.429 28.119 ( 0.000 -6.057 2.956) 6.740 ======================= Grid point 113 (42/64) ======================= q-point: ( 0.17 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 13.101 11.193 6.553) 18.435 1.788 ( 9.644 5.749 12.243) 16.612 2.227 ( 3.542 -5.389 -8.944) 11.027 2.565 ( 5.520 6.854 -4.294) 9.792 2.733 ( -5.365 7.710 -5.016) 10.649 2.874 ( -0.194 14.092 1.231) 14.147 3.246 ( -3.580 4.256 -4.440) 7.116 3.367 ( -1.138 4.697 -10.468) 11.530 3.487 ( -1.182 22.997 5.687) 23.720 3.582 ( -7.233 18.749 1.358) 20.141 3.684 ( 3.960 7.579 -4.823) 9.817 3.728 ( -0.807 14.483 3.675) 14.964 3.820 ( -0.948 12.760 0.357) 12.801 3.931 ( -2.717 14.281 -0.454) 14.544 4.035 ( -1.006 21.823 0.555) 21.853 4.399 ( -4.713 9.341 -4.174) 11.265 4.519 ( -4.870 0.058 -5.653) 7.462 4.645 ( -3.182 9.294 -9.642) 13.765 4.771 ( 3.754 -3.950 -2.123) 5.848 4.896 ( 4.179 3.914 -1.496) 5.918 5.044 ( -14.279 -4.370 4.081) 15.481 5.125 ( -5.249 -3.474 -4.736) 7.877 5.252 ( -1.927 1.569 -5.182) 5.747 5.301 ( -1.493 -5.709 -2.811) 6.536 5.590 ( 2.493 -8.191 4.834) 9.832 5.853 ( 1.639 -12.193 5.821) 13.610 5.912 ( 4.547 -9.443 3.961) 11.204 6.023 ( 7.367 -10.031 -6.498) 14.040 6.200 ( 0.334 3.981 10.289) 11.038 6.396 ( -1.914 -1.594 4.303) 4.971 6.592 ( -5.084 1.926 -1.043) 5.535 6.626 ( 6.730 1.120 10.962) 12.911 6.818 ( -3.787 -9.609 0.900) 10.367 6.917 ( -5.147 0.931 7.465) 9.115 7.050 ( -7.665 3.324 -1.339) 8.462 7.381 ( -5.577 -7.493 3.675) 10.038 7.459 ( 4.347 -6.741 0.278) 8.026 7.571 ( -3.244 -4.671 3.011) 6.436 7.789 ( 6.188 7.073 -2.235) 9.660 7.967 ( 2.114 19.961 -6.981) 21.252 8.166 ( -9.776 0.890 7.876) 12.586 8.450 ( -3.386 4.702 3.202) 6.620 8.593 ( 3.318 13.233 0.460) 13.650 8.693 ( 6.335 2.174 8.012) 10.443 8.841 ( 8.195 -2.222 1.795) 8.678 9.081 ( 0.921 10.649 -0.055) 10.688 9.103 ( 2.324 12.363 -12.013) 17.394 9.415 ( 7.412 0.025 -7.023) 10.211 9.515 ( 3.803 -0.325 -10.951) 11.597 9.700 ( -2.131 1.877 -6.562) 7.150 9.875 ( 2.051 -1.368 6.163) 6.638 10.118 ( 0.676 -10.486 -3.375) 11.036 10.359 ( -4.019 -10.711 2.283) 11.665 10.451 ( -3.323 -7.879 -9.254) 12.599 10.761 ( 4.289 -10.950 -7.731) 14.073 11.007 ( 0.899 -12.218 -6.758) 13.992 11.495 ( 0.654 8.876 0.051) 8.900 11.560 ( 2.351 3.706 -0.686) 4.442 11.862 ( -7.231 -7.572 -3.278) 10.971 12.064 ( -7.864 -7.610 -4.736) 11.925 12.371 ( 3.131 -7.436 -6.521) 10.374 12.485 ( 1.340 -0.396 -3.563) 3.827 12.540 ( -0.300 -4.889 -3.462) 5.998 12.618 ( 5.970 -2.274 -12.548) 14.081 13.037 ( 0.478 10.705 5.824) 12.196 13.180 ( 2.639 3.851 7.586) 8.907 13.705 ( -1.680 3.707 2.432) 4.741 13.888 ( 3.624 -4.244 -1.021) 5.673 14.006 ( -9.684 2.385 10.140) 14.223 14.296 ( -7.383 -2.429 4.378) 8.920 14.393 ( -0.554 3.589 5.759) 6.808 14.555 ( 3.286 4.475 9.322) 10.850 14.640 ( -1.696 11.447 -1.578) 11.679 14.842 ( 6.471 8.088 -1.296) 10.439 15.212 ( -12.616 -2.179 10.075) 16.292 15.437 ( -4.174 -5.895 -2.770) 7.737 20.214 ( 16.284 0.079 1.189) 16.327 20.399 ( 21.730 -5.727 -5.218) 23.070 21.132 ( -1.055 -8.078 6.134) 10.198 21.245 ( -1.227 -11.555 -0.373) 11.626 21.733 ( 4.050 -0.380 0.856) 4.157 21.827 ( 3.301 -2.250 0.162) 3.998 22.144 ( -1.722 5.463 0.957) 5.807 22.192 ( -2.007 4.210 -3.052) 5.574 22.647 ( 4.684 3.803 4.959) 7.810 22.776 ( 3.722 -1.092 0.180) 3.883 22.877 ( 0.027 12.759 5.707) 13.977 23.274 ( -0.718 2.204 -6.101) 6.526 25.156 ( 3.760 15.969 -15.315) 22.443 25.306 ( 1.808 7.228 -12.239) 14.328 26.281 ( -8.233 6.513 1.950) 10.678 26.490 ( -11.702 2.768 -3.415) 12.500 26.999 ( 5.000 3.276 3.433) 6.894 27.092 ( 5.906 2.743 0.655) 6.544 27.996 ( -6.068 -1.430 1.987) 6.544 28.016 ( -8.920 -4.830 3.146) 10.621 ======================= Grid point 114 (43/64) ======================= q-point: ( 0.33 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( 9.070 10.909 1.762) 14.296 2.044 ( 7.113 0.835 -1.097) 7.245 2.388 ( 9.265 -4.581 -5.400) 11.662 2.645 ( -1.251 1.076 -13.477) 13.577 2.746 ( 12.173 19.464 5.968) 23.720 2.897 ( 2.588 11.613 2.615) 12.182 3.161 ( -4.338 14.161 -7.024) 16.391 3.361 ( -2.452 12.628 -2.933) 13.194 3.413 ( -0.686 11.640 0.921) 11.696 3.516 ( 0.396 7.910 2.140) 8.203 3.641 ( -7.427 10.917 -0.185) 13.205 3.693 ( -2.470 14.705 -0.734) 14.929 3.857 ( -1.234 22.030 -4.286) 22.477 3.882 ( 8.980 -0.221 -1.304) 9.077 4.092 ( 3.458 15.338 1.991) 15.849 4.323 ( -1.846 8.749 1.770) 9.115 4.456 ( -0.936 5.630 -5.970) 8.259 4.568 ( -2.973 4.512 -3.920) 6.676 4.710 ( -14.235 4.750 0.530) 15.016 4.798 ( -3.229 -7.533 -3.630) 8.964 4.955 ( -9.006 -4.616 -2.835) 10.509 5.038 ( -5.660 1.655 -2.235) 6.306 5.097 ( 3.582 -2.862 -0.592) 4.623 5.405 ( 11.044 -1.483 -3.197) 11.593 5.540 ( -6.960 -4.594 2.096) 8.599 5.900 ( 2.231 -10.023 4.726) 11.304 6.034 ( 3.631 -15.266 -1.337) 15.748 6.118 ( 0.675 2.470 -7.382) 7.813 6.207 ( 1.412 2.435 8.401) 8.860 6.356 ( -4.342 -12.261 5.433) 14.096 6.514 ( -1.968 4.061 -5.386) 7.027 6.555 ( -9.609 4.438 2.304) 10.832 6.684 ( -10.820 0.053 5.299) 12.048 6.872 ( -2.158 -5.874 3.834) 7.339 6.938 ( 8.190 2.233 7.551) 11.361 7.308 ( -2.916 -6.007 11.227) 13.062 7.481 ( -1.995 -2.981 6.472) 7.399 7.692 ( 10.848 -10.103 1.506) 14.901 7.786 ( -8.690 7.394 5.259) 12.564 7.949 ( -2.837 3.358 5.202) 6.810 8.055 ( 3.676 18.942 -7.332) 20.641 8.357 ( -5.835 5.949 0.823) 8.374 8.662 ( 3.011 13.437 -0.650) 13.785 8.789 ( 0.530 5.990 7.592) 9.685 9.047 ( 9.498 3.838 -2.549) 10.557 9.160 ( 5.658 -2.797 -4.335) 7.657 9.228 ( 10.138 1.258 -12.031) 15.783 9.533 ( 1.701 -0.215 -3.352) 3.765 9.586 ( 1.155 -3.671 -2.562) 4.623 9.696 ( 1.828 0.894 -8.362) 8.606 9.922 ( 4.075 -4.292 2.556) 6.447 10.098 ( -1.959 -9.786 -0.057) 9.980 10.256 ( -5.344 -4.203 0.953) 6.865 10.335 ( -7.731 -6.672 -6.288) 11.992 10.874 ( 5.702 -11.358 -12.864) 18.083 11.021 ( -0.093 -12.400 -9.758) 15.779 11.529 ( 2.534 5.992 -1.802) 6.751 11.618 ( 2.481 3.386 -4.891) 6.446 11.720 ( -4.765 -2.973 -4.032) 6.914 11.895 ( -7.269 -2.104 -6.196) 9.780 12.419 ( 1.421 -8.614 -0.339) 8.737 12.495 ( -1.285 -0.559 -0.840) 1.634 12.570 ( 3.416 -4.351 -4.874) 7.373 12.682 ( -0.114 -3.853 -8.469) 9.305 13.094 ( 4.986 12.973 7.406) 15.748 13.236 ( 1.744 7.898 5.920) 10.024 13.645 ( -3.131 4.883 7.646) 9.597 13.789 ( -9.598 0.322 10.588) 14.294 14.002 ( 6.693 -5.037 1.951) 8.600 14.194 ( -1.998 -2.943 1.354) 3.807 14.352 ( -2.120 -1.440 7.964) 8.366 14.527 ( -7.117 -3.826 5.201) 9.610 14.676 ( 5.119 14.835 3.701) 16.123 14.880 ( -4.308 11.365 4.915) 13.110 15.075 ( 2.670 3.494 0.040) 4.397 15.322 ( -6.152 -2.634 -3.600) 7.599 20.604 ( 17.400 -0.861 2.572) 17.610 20.797 ( 12.787 -4.938 -3.673) 14.191 21.100 ( -1.730 -8.963 2.587) 9.488 21.195 ( -3.445 -10.629 -1.163) 11.234 21.860 ( 7.001 -0.188 0.684) 7.036 21.916 ( 4.809 -0.863 0.338) 4.897 22.089 ( -3.433 4.195 0.658) 5.460 22.128 ( -3.952 3.006 -2.182) 5.424 22.765 ( 4.987 3.990 5.010) 8.117 22.867 ( 0.001 8.434 4.337) 9.484 22.913 ( 8.045 0.660 2.545) 8.463 23.236 ( -3.342 -1.307 -2.480) 4.362 25.284 ( 7.752 14.781 -14.874) 22.357 25.368 ( 3.786 10.021 -12.007) 16.091 26.070 ( -9.938 4.003 -0.735) 10.739 26.193 ( -14.480 2.170 -4.167) 15.223 27.146 ( 8.638 3.378 3.388) 9.874 27.252 ( 8.309 2.554 0.219) 8.696 27.772 ( -12.158 -3.546 3.879) 13.246 27.822 ( -9.849 -2.202 0.655) 10.113 ======================= Grid point 115 (44/64) ======================= q-point: (-0.50 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( -6.229 5.884 -2.934) 9.057 2.018 ( 6.229 5.884 -2.934) 9.057 2.550 ( -6.676 -4.544 -8.006) 11.372 2.550 ( 6.676 -4.544 -8.006) 11.372 2.970 ( -8.204 18.717 -3.234) 20.691 2.970 ( 8.204 18.717 -3.234) 20.691 3.209 ( -12.875 23.312 7.856) 27.766 3.209 ( 12.875 23.312 7.856) 27.766 3.453 ( -7.384 5.673 -3.010) 9.787 3.453 ( 7.384 5.673 -3.010) 9.787 3.595 ( -5.073 9.123 -1.567) 10.556 3.595 ( 5.073 9.123 -1.567) 10.556 4.012 ( -10.278 12.869 -4.037) 16.957 4.012 ( 10.278 12.869 -4.037) 16.957 4.169 ( -14.653 0.622 0.840) 14.691 4.169 ( 14.653 0.622 0.840) 14.691 4.493 ( -5.490 7.102 -3.272) 9.554 4.493 ( 5.490 7.102 -3.272) 9.554 4.632 ( -8.477 4.713 1.795) 9.864 4.632 ( 8.477 4.713 1.795) 9.864 4.864 ( -2.214 -7.180 -3.962) 8.494 4.864 ( 2.214 -7.180 -3.962) 8.494 5.325 ( -11.210 -1.976 1.713) 11.511 5.325 ( 11.210 -1.976 1.713) 11.511 5.752 ( -17.192 -0.825 -4.992) 17.921 5.752 ( 17.192 -0.825 -4.992) 17.921 6.065 ( -5.326 -14.373 1.981) 15.456 6.065 ( 5.326 -14.373 1.981) 15.456 6.283 ( -5.070 10.021 3.409) 11.737 6.283 ( 5.070 10.021 3.409) 11.737 6.443 ( -8.483 -4.845 1.960) 9.963 6.443 ( 8.483 -4.845 1.960) 9.963 6.695 ( -9.075 -5.888 -3.475) 11.363 6.695 ( 9.075 -5.888 -3.475) 11.363 7.208 ( -8.823 -2.137 12.619) 15.545 7.208 ( 8.823 -2.137 12.619) 15.545 7.526 ( -8.292 3.556 12.170) 15.149 7.526 ( 8.292 3.556 12.170) 15.149 7.887 ( -4.673 0.818 -0.547) 4.775 7.887 ( 4.673 0.818 -0.547) 4.775 8.199 ( -8.301 9.385 -2.385) 12.754 8.199 ( 8.301 9.385 -2.385) 12.754 8.736 ( -3.841 10.965 2.371) 11.857 8.736 ( 3.841 10.965 2.371) 11.857 9.203 ( -3.166 -0.098 -7.877) 8.490 9.203 ( 3.166 -0.098 -7.877) 8.490 9.450 ( -7.720 -1.400 -4.098) 8.851 9.450 ( 7.720 -1.400 -4.098) 8.851 9.653 ( -4.246 -6.000 -0.257) 7.355 9.653 ( 4.246 -6.000 -0.257) 7.355 10.073 ( -4.768 -8.808 0.167) 10.018 10.073 ( 4.768 -8.808 0.167) 10.018 10.169 ( -1.857 -0.514 -4.859) 5.227 10.169 ( 1.857 -0.514 -4.859) 5.227 10.981 ( -3.732 -11.939 -13.014) 18.051 10.981 ( 3.732 -11.939 -13.014) 18.051 11.592 ( -3.141 1.795 -4.333) 5.644 11.592 ( 3.141 1.795 -4.333) 5.644 11.753 ( -5.767 1.671 -4.483) 7.493 11.753 ( 5.767 1.671 -4.483) 7.493 12.455 ( -2.018 -3.907 0.299) 4.408 12.455 ( 2.018 -3.907 0.299) 4.408 12.642 ( -2.973 -4.963 -5.869) 8.242 12.642 ( 2.973 -4.963 -5.869) 8.242 13.211 ( -4.411 13.385 6.541) 15.537 13.211 ( 4.411 13.385 6.541) 15.537 13.638 ( -3.631 1.039 10.075) 10.760 13.638 ( 3.631 1.039 10.075) 10.760 14.140 ( -4.796 -4.735 2.762) 7.284 14.140 ( 4.796 -4.735 2.762) 7.284 14.371 ( -5.114 -4.182 6.927) 9.572 14.371 ( 5.114 -4.182 6.927) 9.572 14.780 ( -4.523 14.142 4.225) 15.437 14.780 ( 4.523 14.142 4.225) 15.437 15.187 ( -6.203 0.950 -3.646) 7.258 15.187 ( 6.203 0.950 -3.646) 7.258 20.875 ( -6.322 -1.205 2.602) 6.942 20.875 ( 6.322 -1.205 2.602) 6.942 21.109 ( -3.627 -10.783 -1.911) 11.536 21.109 ( 3.627 -10.783 -1.911) 11.536 21.996 ( -5.268 1.872 0.023) 5.591 21.996 ( 5.268 1.872 0.023) 5.591 22.027 ( -5.248 1.387 -0.425) 5.445 22.027 ( 5.248 1.387 -0.425) 5.445 22.840 ( -2.220 7.117 5.085) 9.024 22.840 ( 2.220 7.117 5.085) 9.024 23.110 ( -8.439 -2.668 1.106) 8.920 23.110 ( 8.439 -2.668 1.106) 8.920 25.416 ( -1.864 14.307 -12.864) 19.329 25.416 ( 1.864 14.307 -12.864) 19.329 25.968 ( -3.427 0.711 -4.278) 5.527 25.968 ( 3.427 0.711 -4.278) 5.527 27.331 ( -5.386 4.303 3.025) 7.528 27.331 ( 5.386 4.303 3.025) 7.528 27.635 ( -4.065 -4.115 1.073) 5.883 27.635 ( 4.065 -4.115 1.073) 5.883 ======================= Grid point 119 (45/64) ======================= q-point: ( 0.00 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 0.000 13.251 0.153) 13.252 1.953 ( 0.000 -0.023 -1.998) 1.998 2.010 ( 0.000 1.817 -5.514) 5.805 2.312 ( 0.000 -14.533 -10.331) 17.831 2.926 ( 0.000 7.190 5.748) 9.205 3.088 ( 0.000 -7.882 0.776) 7.920 3.392 ( 0.000 16.954 -5.214) 17.737 3.619 ( 0.000 -4.749 -5.130) 6.990 3.766 ( 0.000 10.339 -8.097) 13.132 3.798 ( 0.000 13.509 -6.866) 15.154 3.842 ( 0.000 7.653 4.883) 9.078 3.931 ( 0.000 -4.974 -3.975) 6.367 4.133 ( 0.000 10.667 4.586) 11.611 4.231 ( 0.000 0.132 -2.146) 2.150 4.422 ( 0.000 12.206 -2.770) 12.516 4.540 ( 0.000 0.708 -2.924) 3.008 4.661 ( 0.000 5.308 -5.138) 7.387 4.705 ( 0.000 -1.131 1.560) 1.927 4.926 ( 0.000 3.294 -0.711) 3.370 4.950 ( 0.000 6.446 -3.570) 7.368 5.138 ( 0.000 -0.797 -3.577) 3.665 5.148 ( 0.000 -2.508 -6.097) 6.593 5.241 ( 0.000 4.178 0.675) 4.232 5.308 ( 0.000 0.023 2.464) 2.464 5.387 ( 0.000 -3.696 3.902) 5.375 5.519 ( 0.000 -17.370 2.969) 17.621 5.617 ( 0.000 4.123 -5.244) 6.671 5.826 ( 0.000 -5.272 -2.357) 5.775 6.190 ( 0.000 -1.979 17.944) 18.053 6.299 ( 0.000 -13.056 12.036) 17.757 6.562 ( 0.000 3.538 12.321) 12.819 6.635 ( 0.000 -1.418 10.005) 10.105 6.852 ( 0.000 10.227 -4.474) 11.163 6.911 ( 0.000 1.980 1.785) 2.665 7.260 ( 0.000 -2.479 3.436) 4.237 7.308 ( 0.000 -8.163 -4.006) 9.093 7.406 ( 0.000 -0.699 -2.624) 2.716 7.438 ( 0.000 -4.393 -1.566) 4.664 7.911 ( 0.000 10.929 -0.744) 10.955 8.131 ( 0.000 -8.947 3.211) 9.506 8.352 ( 0.000 15.317 -8.917) 17.724 8.527 ( 0.000 -3.212 -3.123) 4.480 8.607 ( 0.000 3.262 10.269) 10.774 8.685 ( 0.000 -2.256 11.143) 11.369 8.996 ( 0.000 17.834 -0.673) 17.847 9.234 ( 0.000 -5.757 -8.460) 10.233 9.324 ( 0.000 8.307 4.271) 9.341 9.446 ( 0.000 13.752 6.547) 15.231 9.538 ( 0.000 5.099 -12.231) 13.252 9.690 ( 0.000 -8.821 1.516) 8.950 9.780 ( 0.000 -14.036 -9.311) 16.844 9.813 ( 0.000 -3.737 -9.177) 9.908 10.312 ( 0.000 -4.517 -8.731) 9.830 10.313 ( 0.000 1.932 -6.005) 6.309 10.501 ( 0.000 -3.374 -5.734) 6.653 10.705 ( 0.000 -14.972 -10.924) 18.533 11.617 ( 0.000 4.092 1.458) 4.344 11.675 ( 0.000 1.408 -0.593) 1.528 11.861 ( 0.000 6.696 3.985) 7.792 12.026 ( 0.000 -3.924 0.870) 4.020 12.267 ( 0.000 -4.591 0.216) 4.596 12.311 ( 0.000 -9.590 -4.238) 10.484 12.474 ( 0.000 0.802 -17.720) 17.738 12.499 ( 0.000 -1.112 -18.275) 18.309 13.212 ( 0.000 4.838 8.606) 9.872 13.225 ( 0.000 2.744 11.594) 11.915 13.743 ( 0.000 0.806 1.154) 1.408 13.774 ( 0.000 -2.578 -0.409) 2.610 14.225 ( 0.000 2.553 6.541) 7.022 14.286 ( 0.000 -3.172 7.419) 8.068 14.500 ( 0.000 1.598 3.704) 4.034 14.517 ( 0.000 -0.257 6.319) 6.324 14.913 ( 0.000 9.328 -0.322) 9.334 14.965 ( 0.000 6.464 -0.487) 6.482 15.241 ( 0.000 -2.750 4.531) 5.300 15.322 ( 0.000 -7.565 -1.090) 7.643 20.040 ( 0.000 1.277 -0.481) 1.364 20.071 ( 0.000 -1.575 -1.205) 1.983 21.039 ( 0.000 -1.901 2.119) 2.846 21.072 ( 0.000 -5.232 -0.639) 5.270 21.707 ( 0.000 1.646 0.977) 1.914 21.747 ( 0.000 -1.899 1.177) 2.234 22.253 ( 0.000 2.527 -0.270) 2.541 22.271 ( 0.000 0.839 -2.153) 2.311 22.669 ( 0.000 2.793 3.458) 4.445 22.712 ( 0.000 -1.428 1.546) 2.105 23.126 ( 0.000 9.451 3.464) 10.066 23.269 ( 0.000 -3.932 -0.684) 3.991 25.366 ( 0.000 6.515 -13.213) 14.732 25.399 ( 0.000 2.847 -11.206) 11.563 26.530 ( 0.000 6.569 -0.053) 6.569 26.631 ( 0.000 -2.540 -2.717) 3.720 27.015 ( 0.000 3.312 4.299) 5.427 27.058 ( 0.000 -0.286 2.687) 2.702 28.036 ( 0.000 -1.096 1.838) 2.140 28.036 ( 0.000 -1.649 2.724) 3.184 ======================= Grid point 120 (46/64) ======================= q-point: ( 0.17 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( 13.402 9.883 -1.498) 16.719 2.007 ( 4.856 7.260 -1.196) 8.816 2.066 ( 6.180 -1.817 -6.039) 8.830 2.370 ( 4.885 -15.486 -12.336) 20.393 2.921 ( 0.786 8.941 6.696) 11.198 3.091 ( 1.039 -5.984 3.371) 6.947 3.342 ( -4.011 13.934 -4.725) 15.250 3.490 ( -7.289 0.318 -5.139) 8.924 3.686 ( -6.605 6.311 -1.489) 9.256 3.832 ( -1.594 1.125 -10.479) 10.659 3.874 ( 1.210 5.112 -3.522) 6.325 3.929 ( 1.148 7.131 -1.004) 7.292 4.089 ( -5.832 10.439 7.105) 13.909 4.153 ( -1.945 2.175 -1.948) 3.508 4.356 ( -7.301 10.185 -5.957) 13.875 4.514 ( -1.160 -1.390 -0.795) 1.977 4.620 ( -2.676 3.079 -1.607) 4.384 4.656 ( -5.134 -3.200 -1.903) 6.342 4.896 ( -3.390 7.412 -3.445) 8.849 4.970 ( -0.604 0.686 -0.209) 0.938 5.013 ( -6.519 2.602 1.202) 7.121 5.104 ( -1.853 1.147 -4.164) 4.699 5.279 ( 2.837 6.111 2.826) 7.307 5.389 ( -0.543 5.678 -0.700) 5.747 5.415 ( 6.815 -5.379 1.358) 8.787 5.590 ( 1.069 -11.163 -2.992) 11.607 5.664 ( 6.504 -3.690 -2.671) 7.940 5.848 ( 3.366 -6.730 -5.674) 9.424 6.157 ( -3.386 -3.682 16.770) 17.500 6.265 ( -3.732 -12.197 11.266) 17.018 6.657 ( 4.911 2.709 11.045) 12.387 6.704 ( 3.934 -0.712 6.502) 7.633 6.812 ( 1.939 13.386 -0.875) 13.555 6.986 ( 0.779 4.800 3.922) 6.247 7.102 ( -7.538 -1.022 4.465) 8.820 7.183 ( -11.345 -7.589 -1.773) 13.763 7.355 ( -2.565 -3.181 0.437) 4.110 7.397 ( -2.880 -8.328 -0.265) 8.816 7.963 ( 2.703 7.808 -0.708) 8.293 8.100 ( -4.341 -4.673 3.406) 7.231 8.413 ( 4.372 16.173 -7.929) 18.535 8.555 ( 3.490 3.896 -0.596) 5.265 8.680 ( 7.013 -2.724 3.712) 8.390 8.735 ( 4.306 -2.988 6.629) 8.450 8.960 ( -2.042 15.447 0.517) 15.590 9.179 ( -2.988 -3.709 -3.362) 5.830 9.317 ( -5.795 7.273 -2.872) 9.733 9.413 ( 4.556 8.410 2.815) 9.971 9.551 ( -4.490 -9.529 0.115) 10.535 9.650 ( 1.364 -6.575 -0.520) 6.735 9.849 ( 4.973 -1.804 -10.583) 11.832 9.891 ( 3.462 -1.680 -6.297) 7.379 10.294 ( -0.992 -0.868 -5.692) 5.843 10.351 ( 1.864 3.285 -8.669) 9.456 10.502 ( 0.758 -7.917 -8.057) 11.321 10.703 ( -0.118 -15.719 -11.324) 19.373 11.639 ( 1.842 3.695 0.721) 4.192 11.678 ( -0.031 2.505 -1.335) 2.839 11.796 ( -4.765 4.806 -2.282) 7.142 11.932 ( -6.460 -5.096 -3.650) 9.001 12.260 ( 1.410 -1.587 -0.709) 2.239 12.356 ( 2.615 -9.294 -1.798) 9.821 12.527 ( 3.064 2.384 -11.350) 11.995 12.576 ( 4.632 -2.051 -13.940) 14.832 13.225 ( 2.003 5.597 10.015) 11.646 13.257 ( 3.077 2.187 11.201) 11.820 13.751 ( 0.392 1.567 2.710) 3.155 13.801 ( 2.295 -3.375 2.038) 4.562 14.090 ( -9.447 5.085 5.693) 12.146 14.204 ( -6.490 -5.335 5.176) 9.868 14.450 ( -4.525 2.409 6.837) 8.545 14.514 ( -2.888 -3.596 7.472) 8.781 14.922 ( 1.225 10.235 -1.557) 10.425 15.002 ( 3.379 3.628 -1.964) 5.332 15.197 ( -3.231 1.686 3.747) 5.227 15.302 ( -1.780 -6.573 -1.367) 6.946 20.234 ( 16.176 1.873 -0.517) 16.292 20.295 ( 17.964 -3.922 -2.528) 18.560 21.030 ( -0.848 -1.698 1.759) 2.588 21.065 ( -0.791 -5.134 -0.669) 5.237 21.748 ( 3.896 1.534 1.348) 4.399 21.786 ( 3.579 -1.840 1.228) 4.207 22.228 ( -2.353 2.315 -0.196) 3.307 22.243 ( -2.504 0.782 -1.910) 3.245 22.712 ( 3.994 2.435 3.275) 5.710 22.751 ( 3.630 -1.350 1.498) 4.153 23.112 ( -1.374 8.849 3.520) 9.622 23.248 ( -1.968 -4.009 -0.306) 4.476 25.402 ( 3.600 6.648 -12.502) 14.610 25.433 ( 3.305 3.323 -10.779) 11.754 26.417 ( -9.886 5.736 -0.141) 11.431 26.502 ( -11.137 -1.894 -2.101) 11.490 27.073 ( 5.032 3.314 3.153) 6.800 27.118 ( 5.310 -0.524 1.756) 5.617 27.951 ( -7.655 -0.955 2.920) 8.248 27.963 ( -6.692 -1.619 1.653) 7.081 ======================= Grid point 121 (47/64) ======================= q-point: ( 0.33 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.087 ( 5.920 7.886 -1.499) 9.974 2.155 ( 8.364 9.958 -9.005) 15.818 2.265 ( 9.105 -4.555 -4.097) 10.974 2.466 ( 1.511 -12.647 -13.074) 18.253 3.058 ( 14.221 10.586 6.900) 19.024 3.171 ( 6.003 4.995 5.082) 9.317 3.307 ( 3.800 2.466 -2.382) 5.118 3.389 ( -0.083 -2.305 -3.450) 4.150 3.578 ( -2.381 9.113 -3.581) 10.076 3.722 ( -8.284 -0.924 -8.187) 11.683 3.862 ( -3.445 9.005 0.138) 9.642 3.887 ( -7.097 5.177 0.592) 8.805 3.996 ( 1.202 6.548 4.858) 8.241 4.111 ( -2.470 -3.474 -6.792) 8.018 4.259 ( 1.102 14.123 -3.687) 14.638 4.467 ( -5.561 5.507 1.503) 7.970 4.521 ( -5.238 -6.972 -2.405) 9.046 4.560 ( -4.101 -0.407 -0.366) 4.137 4.725 ( -13.420 -4.051 1.133) 14.063 4.734 ( -11.533 -5.316 -2.903) 13.026 5.060 ( 4.040 10.873 -2.434) 11.852 5.164 ( 6.000 6.043 -2.150) 8.783 5.279 ( -3.460 18.041 2.650) 18.560 5.418 ( 3.935 1.379 1.371) 4.389 5.487 ( -0.538 -0.414 -2.036) 2.146 5.605 ( 4.723 -12.213 -4.631) 13.890 5.808 ( 3.151 -2.802 -1.059) 4.347 5.994 ( 2.194 -13.530 -7.063) 15.420 6.075 ( 0.763 -6.238 8.289) 10.402 6.138 ( -2.254 -8.588 7.651) 11.720 6.649 ( -7.890 3.068 -0.044) 8.466 6.675 ( -12.620 -0.305 3.841) 13.195 6.788 ( -5.287 10.935 3.434) 12.622 6.847 ( -5.192 8.180 3.244) 10.217 6.991 ( 4.703 0.044 7.538) 8.885 7.138 ( -1.351 -10.121 8.731) 13.435 7.396 ( 5.794 -1.805 5.086) 7.918 7.479 ( 13.453 -8.267 3.808) 16.243 7.906 ( -10.234 3.895 6.242) 12.604 7.964 ( -5.963 -1.617 3.069) 6.898 8.502 ( 3.801 20.036 -5.186) 21.042 8.621 ( 0.433 16.978 -3.054) 17.256 8.857 ( 7.264 -8.662 -1.222) 11.371 8.883 ( 9.437 -4.716 -1.735) 10.691 8.956 ( 1.587 9.155 0.540) 9.307 9.133 ( -2.453 -5.096 2.400) 6.144 9.216 ( -1.192 1.313 -5.555) 5.831 9.429 ( -6.050 -12.472 2.852) 14.152 9.534 ( 6.175 4.787 2.504) 8.205 9.706 ( 3.724 -7.102 2.539) 8.411 9.857 ( -4.097 2.290 0.959) 4.791 9.952 ( 0.547 -3.253 -9.514) 10.070 10.265 ( -0.767 5.952 -8.605) 10.491 10.359 ( -1.471 11.167 -10.569) 15.445 10.558 ( 4.120 -16.347 -13.395) 21.532 10.696 ( -0.942 -17.108 -12.389) 21.143 11.667 ( -0.467 3.971 -1.905) 4.428 11.680 ( 0.950 2.965 -3.336) 4.563 11.711 ( -1.676 2.345 -5.922) 6.587 11.821 ( -3.780 -4.766 -4.488) 7.559 12.329 ( 4.686 0.782 -0.114) 4.753 12.426 ( 4.027 -6.725 -3.015) 8.398 12.543 ( -1.961 2.881 -5.970) 6.913 12.613 ( -1.530 -3.214 -8.435) 9.155 13.324 ( 7.164 7.283 11.225) 15.178 13.365 ( 6.779 3.122 11.400) 13.626 13.721 ( -4.200 2.431 7.992) 9.350 13.783 ( -7.690 -2.576 12.257) 14.697 13.971 ( 2.763 4.323 -0.368) 5.144 14.107 ( -0.919 -5.987 1.820) 6.325 14.309 ( -7.776 -0.266 7.515) 10.817 14.378 ( -8.669 -6.433 7.835) 13.338 14.976 ( 3.508 10.616 -1.819) 11.327 15.084 ( 3.186 2.728 -3.326) 5.353 15.133 ( -2.104 4.534 1.421) 5.196 15.250 ( -2.943 -4.444 -2.124) 5.738 20.610 ( 16.332 1.732 -0.276) 16.426 20.682 ( 15.445 -4.959 -2.905) 16.479 20.994 ( -2.831 -1.469 1.030) 3.352 21.029 ( -2.829 -4.781 -0.940) 5.634 21.872 ( 7.247 1.085 1.299) 7.442 21.896 ( 6.470 -1.075 1.191) 6.666 22.153 ( -4.617 1.794 0.105) 4.955 22.165 ( -4.754 0.603 -1.088) 4.914 22.829 ( 6.373 2.317 3.057) 7.438 22.869 ( 7.288 -1.613 1.500) 7.614 23.063 ( -3.326 6.903 3.553) 8.446 23.178 ( -4.749 -4.077 0.610) 6.289 25.534 ( 8.765 7.306 -10.466) 15.483 25.554 ( 8.257 5.409 -9.587) 13.761 26.146 ( -14.299 3.171 -2.123) 14.799 26.201 ( -15.811 -1.519 -3.536) 16.273 27.223 ( 8.922 3.537 2.657) 9.959 27.275 ( 9.091 -0.816 1.076) 9.191 27.732 ( -11.945 0.098 3.098) 12.341 27.767 ( -10.995 -2.621 1.393) 11.388 ======================= Grid point 122 (48/64) ======================= q-point: (-0.50 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.194 ( -3.712 9.893 -6.239) 12.271 2.194 ( 3.712 9.893 -6.239) 12.271 2.400 ( -5.553 -8.887 -7.505) 12.890 2.400 ( 5.553 -8.887 -7.505) 12.890 3.299 ( -5.425 11.025 -1.422) 12.369 3.299 ( 5.425 11.025 -1.422) 12.369 3.423 ( -6.327 -0.377 -2.005) 6.647 3.423 ( 6.327 -0.377 -2.005) 6.647 3.630 ( -6.122 7.853 2.342) 10.229 3.630 ( 6.122 7.853 2.342) 10.229 3.703 ( -8.495 1.366 1.798) 8.790 3.703 ( 8.495 1.366 1.798) 8.790 4.167 ( -2.892 4.922 -3.353) 6.620 4.167 ( 2.892 4.922 -3.353) 6.620 4.248 ( -4.460 2.260 -2.784) 5.723 4.248 ( 4.460 2.260 -2.784) 5.723 4.431 ( -4.096 -0.356 1.074) 4.250 4.431 ( 4.096 -0.356 1.074) 4.250 4.596 ( -0.512 -8.804 -2.529) 9.174 4.596 ( 0.512 -8.804 -2.529) 9.174 5.168 ( -5.775 19.232 -0.081) 20.080 5.168 ( 5.775 19.232 -0.081) 20.080 5.321 ( -7.669 2.123 -2.034) 8.213 5.321 ( 7.669 2.123 -2.034) 8.213 5.682 ( -10.856 -4.450 -2.432) 11.982 5.682 ( 10.856 -4.450 -2.432) 11.982 5.777 ( -9.060 -10.749 2.958) 14.366 5.777 ( 9.060 -10.749 2.958) 14.366 6.302 ( -15.742 -1.254 2.956) 16.066 6.302 ( 15.742 -1.254 2.956) 16.066 6.365 ( -15.604 -6.294 -3.269) 17.140 6.365 ( 15.604 -6.294 -3.269) 17.140 6.796 ( -2.561 13.925 2.600) 14.395 6.796 ( 2.561 13.925 2.600) 14.395 7.076 ( -3.612 -10.499 9.438) 14.572 7.076 ( 3.612 -10.499 9.438) 14.572 7.631 ( -13.287 6.197 9.174) 17.295 7.631 ( 13.287 6.197 9.174) 17.295 7.776 ( -11.632 -7.211 4.747) 14.485 7.776 ( 11.632 -7.211 4.747) 14.485 8.579 ( -3.325 21.415 -4.444) 22.122 8.579 ( 3.325 21.415 -4.444) 22.122 8.968 ( -2.040 -0.957 -1.467) 2.689 8.968 ( 2.040 -0.957 -1.467) 2.689 9.040 ( -5.406 -2.312 -3.084) 6.639 9.040 ( 5.406 -2.312 -3.084) 6.639 9.295 ( -6.228 -12.466 2.251) 14.116 9.295 ( 6.228 -12.466 2.251) 14.116 9.681 ( -7.240 7.134 1.903) 10.341 9.681 ( 7.240 7.134 1.903) 10.341 9.868 ( -6.536 -9.763 1.021) 11.793 9.868 ( 6.536 -9.763 1.021) 11.793 10.300 ( -3.308 12.842 -13.731) 19.089 10.300 ( 3.308 12.842 -13.731) 19.089 10.647 ( -3.606 -17.979 -14.359) 23.290 10.647 ( 3.606 -17.979 -14.359) 23.290 11.666 ( -0.564 4.583 -3.618) 5.866 11.666 ( 0.564 4.583 -3.618) 5.866 11.750 ( -3.076 -2.442 -4.452) 5.937 11.750 ( 3.076 -2.442 -4.452) 5.937 12.443 ( -5.144 2.814 -2.118) 6.234 12.443 ( 5.144 2.814 -2.118) 6.234 12.538 ( -4.421 -5.160 -5.585) 8.796 12.538 ( 4.421 -5.160 -5.585) 8.796 13.475 ( -2.070 10.459 10.793) 15.172 13.475 ( 2.070 10.459 10.793) 15.172 13.623 ( -0.995 -3.332 12.055) 12.546 13.623 ( 0.995 -3.332 12.055) 12.546 14.100 ( -5.845 1.640 3.069) 6.803 14.100 ( 5.845 1.640 3.069) 6.803 14.212 ( -4.338 -8.068 5.525) 10.698 14.212 ( 4.338 -8.068 5.525) 10.698 15.053 ( -3.392 9.765 -0.876) 10.374 15.053 ( 3.392 9.765 -0.876) 10.374 15.179 ( -3.587 -2.493 -2.866) 5.225 15.179 ( 3.587 -2.493 -2.866) 5.225 20.868 ( -5.970 1.002 0.177) 6.056 20.868 ( 5.970 1.002 0.177) 6.056 20.935 ( -4.894 -5.572 -1.542) 7.575 20.935 ( 4.894 -5.572 -1.542) 7.575 22.029 ( -5.963 1.225 0.319) 6.096 22.029 ( 5.963 1.225 0.319) 6.096 22.043 ( -5.705 0.016 0.551) 5.732 22.043 ( 5.705 0.016 0.551) 5.732 22.961 ( -5.246 4.551 3.080) 7.597 22.961 ( 5.246 4.551 3.080) 7.597 23.044 ( -7.286 -3.497 1.578) 8.235 23.044 ( 7.286 -3.497 1.578) 8.235 25.719 ( -1.654 12.970 -8.204) 15.436 25.719 ( 1.654 12.970 -8.204) 15.436 25.922 ( -2.709 -5.687 -5.163) 8.145 25.922 ( 2.709 -5.687 -5.163) 8.145 27.431 ( -5.973 5.028 2.487) 8.194 27.431 ( 5.973 5.028 2.487) 8.194 27.538 ( -5.590 -4.927 1.614) 7.624 27.538 ( 5.590 -4.927 1.614) 7.624 ======================= Grid point 147 (49/64) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( 0.000 0.000 11.858) 11.858 1.824 ( 0.000 0.000 -2.275) 2.275 1.885 ( 0.000 0.000 25.419) 25.419 1.901 ( 0.000 0.000 13.477) 13.477 2.266 ( 0.000 0.000 -18.520) 18.520 2.283 ( 0.000 0.000 -13.430) 13.430 2.640 ( 0.000 0.000 13.619) 13.619 2.848 ( 0.000 0.000 2.059) 2.059 2.872 ( 0.000 0.000 -12.060) 12.060 2.897 ( 0.000 0.000 -1.651) 1.651 3.506 ( 0.000 0.000 4.247) 4.247 3.601 ( 0.000 0.000 -5.238) 5.238 3.606 ( 0.000 0.000 -0.539) 0.539 3.621 ( 0.000 0.000 -2.890) 2.890 3.800 ( 0.000 0.000 9.403) 9.403 4.020 ( 0.000 0.000 -13.027) 13.027 4.648 ( 0.000 0.000 1.794) 1.794 4.660 ( 0.000 0.000 4.299) 4.299 4.688 ( 0.000 0.000 -1.883) 1.883 4.793 ( 0.000 0.000 -5.692) 5.692 4.868 ( 0.000 0.000 -0.475) 0.475 4.968 ( 0.000 0.000 -11.837) 11.837 5.654 ( 0.000 0.000 6.192) 6.192 5.732 ( 0.000 0.000 -2.098) 2.098 5.818 ( 0.000 0.000 2.171) 2.171 5.847 ( 0.000 0.000 -0.908) 0.908 5.987 ( 0.000 0.000 12.496) 12.496 6.226 ( 0.000 0.000 -12.518) 12.518 6.402 ( 0.000 0.000 9.053) 9.053 6.414 ( 0.000 0.000 0.368) 0.368 6.583 ( 0.000 0.000 -3.506) 3.506 6.669 ( 0.000 0.000 -6.150) 6.150 6.898 ( 0.000 0.000 8.851) 8.851 7.010 ( 0.000 0.000 -2.982) 2.982 7.243 ( 0.000 0.000 9.157) 9.157 7.263 ( 0.000 0.000 4.826) 4.826 7.360 ( 0.000 0.000 -4.880) 4.880 7.409 ( 0.000 0.000 -7.762) 7.762 7.882 ( 0.000 0.000 3.474) 3.474 7.909 ( 0.000 0.000 0.330) 0.330 8.062 ( 0.000 0.000 2.758) 2.758 8.131 ( 0.000 0.000 -4.278) 4.278 8.614 ( 0.000 0.000 10.634) 10.634 8.700 ( 0.000 0.000 12.041) 12.041 8.786 ( 0.000 0.000 -7.478) 7.478 8.824 ( 0.000 0.000 2.768) 2.768 8.852 ( 0.000 0.000 15.825) 15.825 9.220 ( 0.000 0.000 -21.122) 21.122 9.260 ( 0.000 0.000 4.817) 4.817 9.432 ( 0.000 0.000 -10.242) 10.242 10.104 ( 0.000 0.000 11.496) 11.496 10.290 ( 0.000 0.000 -8.135) 8.135 10.468 ( 0.000 0.000 -1.707) 1.707 10.548 ( 0.000 0.000 -9.387) 9.387 11.134 ( 0.000 0.000 10.142) 10.142 11.280 ( 0.000 0.000 -5.002) 5.002 11.303 ( 0.000 0.000 4.188) 4.188 11.406 ( 0.000 0.000 -5.998) 5.998 12.129 ( 0.000 0.000 -3.059) 3.059 12.197 ( 0.000 0.000 -9.340) 9.340 12.419 ( 0.000 0.000 -0.055) 0.055 12.434 ( 0.000 0.000 -1.673) 1.673 12.619 ( 0.000 0.000 15.022) 15.022 12.899 ( 0.000 0.000 -13.130) 13.130 12.945 ( 0.000 0.000 5.783) 5.783 13.073 ( 0.000 0.000 -7.875) 7.875 13.614 ( 0.000 0.000 2.158) 2.158 13.652 ( 0.000 0.000 -2.230) 2.230 13.833 ( 0.000 0.000 13.826) 13.826 14.069 ( 0.000 0.000 -10.327) 10.327 14.426 ( 0.000 0.000 1.868) 1.868 14.432 ( 0.000 0.000 1.381) 1.381 14.711 ( 0.000 0.000 3.497) 3.497 14.720 ( 0.000 0.000 2.583) 2.583 15.671 ( 0.000 0.000 2.582) 2.582 15.741 ( 0.000 0.000 -4.434) 4.434 20.058 ( 0.000 0.000 1.423) 1.423 20.092 ( 0.000 0.000 -2.115) 2.115 21.803 ( 0.000 0.000 2.052) 2.052 21.830 ( 0.000 0.000 -0.406) 0.406 21.921 ( 0.000 0.000 0.493) 0.493 21.930 ( 0.000 0.000 -0.451) 0.451 21.940 ( 0.000 0.000 0.494) 0.494 21.949 ( 0.000 0.000 -0.482) 0.482 22.223 ( 0.000 0.000 3.097) 3.097 22.300 ( 0.000 0.000 -4.503) 4.503 22.712 ( 0.000 0.000 3.636) 3.636 22.761 ( 0.000 0.000 -1.604) 1.604 24.645 ( 0.000 0.000 9.849) 9.849 24.857 ( 0.000 0.000 -12.615) 12.615 26.286 ( 0.000 0.000 5.297) 5.297 26.393 ( 0.000 0.000 -5.824) 5.824 26.927 ( 0.000 0.000 1.991) 1.991 26.940 ( 0.000 0.000 0.619) 0.619 28.154 ( 0.000 0.000 4.844) 4.844 28.257 ( 0.000 0.000 -5.888) 5.888 ======================= Grid point 148 (50/64) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( 1.345 0.000 11.903) 11.978 1.815 ( 0.851 0.000 -1.421) 1.656 1.915 ( 4.971 0.000 23.157) 23.685 2.042 ( 8.613 0.000 7.500) 11.420 2.284 ( 1.177 0.000 -15.670) 15.714 2.310 ( 2.990 0.000 -16.345) 16.616 2.658 ( 2.772 0.000 14.509) 14.772 2.775 ( -6.004 0.000 3.155) 6.783 2.833 ( -5.063 0.000 -1.801) 5.373 2.897 ( 1.394 0.000 -12.709) 12.785 3.470 ( -8.863 0.000 2.990) 9.354 3.520 ( 1.237 0.000 3.777) 3.975 3.555 ( -5.664 0.000 -5.733) 8.059 3.595 ( -0.385 0.000 -3.628) 3.649 3.849 ( 2.810 0.000 8.649) 9.094 4.051 ( 3.516 0.000 -11.069) 11.614 4.398 ( -14.621 0.000 0.351) 14.625 4.521 ( -10.600 0.000 -9.162) 14.011 4.764 ( 9.922 0.000 2.186) 10.160 4.809 ( 11.196 0.000 -2.330) 11.436 5.148 ( 12.043 0.000 -1.201) 12.103 5.170 ( 8.426 0.000 -3.307) 9.052 5.355 ( -19.899 0.000 7.556) 21.285 5.465 ( -16.932 0.000 -3.375) 17.265 5.821 ( 0.006 0.000 2.316) 2.316 5.850 ( 0.134 0.000 -0.806) 0.817 6.241 ( -12.423 0.000 3.052) 12.793 6.260 ( 14.632 0.000 7.766) 16.565 6.331 ( -7.009 0.000 -1.880) 7.257 6.412 ( 11.770 0.000 -7.958) 14.207 6.511 ( -6.603 0.000 5.633) 8.679 6.671 ( -3.464 0.000 -7.243) 8.029 6.914 ( 1.499 0.000 8.611) 8.740 7.031 ( 0.841 0.000 -3.627) 3.724 7.228 ( -0.693 0.000 5.140) 5.186 7.318 ( 5.674 0.000 14.234) 15.323 7.335 ( -1.698 0.000 -6.061) 6.295 7.595 ( 11.700 0.000 -13.373) 17.769 7.848 ( -3.395 0.000 3.775) 5.077 7.887 ( 2.156 0.000 -0.999) 2.376 8.073 ( 1.077 0.000 3.052) 3.236 8.145 ( 0.879 0.000 -4.297) 4.386 8.521 ( -11.329 0.000 14.308) 18.250 8.697 ( -0.089 0.000 -1.752) 1.754 8.749 ( 3.325 0.000 11.029) 11.520 8.835 ( 0.604 0.000 4.718) 4.757 8.995 ( 9.125 0.000 0.950) 9.174 9.188 ( -2.032 0.000 -18.876) 18.985 9.349 ( 7.832 0.000 2.995) 8.385 9.505 ( 6.683 0.000 -10.062) 12.079 10.141 ( 2.624 0.000 11.604) 11.897 10.329 ( 2.586 0.000 -8.205) 8.603 10.439 ( -2.438 0.000 0.892) 2.596 10.554 ( 0.109 0.000 -9.764) 9.765 11.080 ( -4.410 0.000 9.913) 10.850 11.238 ( -3.825 0.000 -6.279) 7.352 11.346 ( 3.451 0.000 3.860) 5.178 11.441 ( 2.777 0.000 -5.406) 6.077 11.974 ( -10.756 0.000 -1.165) 10.819 12.052 ( -11.370 0.000 -8.901) 14.440 12.425 ( 0.513 0.000 -0.122) 0.527 12.439 ( 0.410 0.000 -1.648) 1.698 12.720 ( 6.944 0.000 12.135) 13.981 12.938 ( 2.390 0.000 -9.451) 9.749 12.960 ( 1.342 0.000 5.150) 5.322 13.073 ( -0.114 0.000 -6.849) 6.850 13.682 ( 4.653 0.000 2.509) 5.287 13.722 ( 5.706 0.000 -2.498) 6.229 13.792 ( -2.552 0.000 10.536) 10.841 13.982 ( -7.148 0.000 -8.077) 10.786 14.418 ( -0.505 0.000 2.107) 2.167 14.430 ( -0.289 0.000 0.989) 1.031 14.680 ( -0.117 0.000 8.799) 8.799 14.797 ( 4.338 0.000 -3.238) 5.413 15.507 ( -17.307 0.000 4.837) 17.970 15.553 ( -9.677 0.000 -0.965) 9.725 20.311 ( 20.801 0.000 5.033) 21.401 20.424 ( 23.645 0.000 -6.825) 24.610 21.695 ( -7.086 0.000 1.821) 7.316 21.736 ( -7.069 0.000 -2.087) 7.371 21.920 ( -0.068 0.000 0.494) 0.499 21.928 ( -0.176 0.000 -0.257) 0.312 21.940 ( 0.060 0.000 0.291) 0.298 21.948 ( -0.061 0.000 -0.470) 0.474 22.365 ( 11.259 0.000 6.017) 12.765 22.494 ( 12.513 0.000 -6.902) 14.290 22.775 ( 7.072 0.000 1.565) 7.243 22.810 ( 5.036 0.000 -1.503) 5.255 24.658 ( 1.374 0.000 8.116) 8.231 24.858 ( 0.015 0.000 -12.586) 12.586 26.186 ( -8.854 0.000 4.292) 9.840 26.276 ( -10.248 0.000 -5.109) 11.451 26.980 ( 4.933 0.000 2.388) 5.481 27.005 ( 5.762 0.000 -0.162) 5.764 28.076 ( -6.958 0.000 3.488) 7.783 28.150 ( -9.357 0.000 -4.084) 10.209 ======================= Grid point 149 (51/64) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.825 ( 7.066 0.000 8.376) 10.959 1.871 ( 4.244 0.000 0.219) 4.250 2.128 ( 13.501 0.000 17.283) 21.931 2.162 ( 1.278 0.000 -0.128) 1.285 2.313 ( -4.469 0.000 -12.527) 13.300 2.389 ( 7.239 0.000 -9.202) 11.708 2.668 ( -1.732 0.000 4.967) 5.261 2.683 ( -1.875 0.000 7.058) 7.302 2.736 ( -2.995 0.000 -1.897) 3.545 2.885 ( -4.992 0.000 -11.896) 12.901 3.358 ( 0.277 0.000 -0.647) 0.704 3.437 ( -3.399 0.000 -8.518) 9.171 3.552 ( 1.518 0.000 2.934) 3.303 3.589 ( -0.247 0.000 -0.690) 0.733 3.944 ( 7.701 0.000 6.535) 10.100 4.108 ( -0.597 0.000 -10.574) 10.590 4.215 ( 0.494 0.000 6.918) 6.936 4.413 ( -2.774 0.000 -11.511) 11.840 4.913 ( -16.067 0.000 8.470) 18.163 5.044 ( 15.840 0.000 4.949) 16.596 5.052 ( -17.284 0.000 -5.546) 18.152 5.140 ( 18.743 0.000 -4.796) 19.347 5.285 ( -0.701 0.000 0.420) 0.818 5.313 ( 1.688 0.000 -2.848) 3.310 5.761 ( -9.623 0.000 5.133) 10.906 5.831 ( -3.228 0.000 -1.499) 3.559 5.985 ( -7.197 0.000 3.122) 7.845 6.106 ( -13.432 0.000 -9.421) 16.407 6.364 ( -4.201 0.000 9.729) 10.597 6.519 ( -8.779 0.000 -6.245) 10.774 6.521 ( 10.606 0.000 8.220) 13.418 6.660 ( 10.918 0.000 -6.209) 12.561 6.914 ( -2.734 0.000 7.509) 7.992 7.020 ( -2.507 0.000 -3.585) 4.374 7.262 ( 2.666 0.000 1.998) 3.332 7.316 ( -0.188 0.000 -3.726) 3.730 7.442 ( 6.110 0.000 20.446) 21.339 7.695 ( 2.188 0.000 -2.472) 3.301 7.742 ( -5.421 0.000 12.319) 13.459 8.043 ( -1.398 0.000 -13.960) 14.030 8.105 ( 1.829 0.000 2.116) 2.797 8.156 ( 0.032 0.000 -3.164) 3.164 8.312 ( 1.334 0.000 6.413) 6.550 8.683 ( -4.263 0.000 -21.022) 21.450 8.799 ( 1.340 0.000 9.709) 9.801 8.838 ( -0.413 0.000 6.104) 6.118 9.212 ( 7.273 0.000 -3.324) 7.997 9.236 ( 10.342 0.000 -3.274) 10.848 9.559 ( 10.556 0.000 -0.259) 10.559 9.678 ( 7.557 0.000 -10.509) 12.944 10.180 ( 0.933 0.000 9.177) 9.224 10.340 ( -2.642 0.000 -7.434) 7.890 10.384 ( -1.779 0.000 6.700) 6.932 10.523 ( -3.654 0.000 -5.258) 6.403 10.995 ( -2.101 0.000 4.577) 5.037 11.130 ( -5.782 0.000 -7.805) 9.713 11.426 ( 3.834 0.000 2.002) 4.325 11.499 ( 2.119 0.000 -4.904) 5.343 11.767 ( -7.504 0.000 -0.338) 7.511 11.817 ( -8.989 0.000 -5.090) 10.330 12.438 ( 0.587 0.000 -0.411) 0.716 12.447 ( 0.235 0.000 -1.421) 1.440 12.857 ( 5.461 0.000 8.099) 9.768 12.970 ( 0.395 0.000 -3.038) 3.064 12.998 ( 2.001 0.000 3.072) 3.666 13.064 ( -0.757 0.000 -4.038) 4.109 13.675 ( -2.791 0.000 6.367) 6.952 13.770 ( -5.645 0.000 -4.162) 7.014 13.845 ( 5.480 0.000 1.999) 5.833 13.897 ( 3.195 0.000 -2.961) 4.356 14.409 ( -0.246 0.000 1.920) 1.936 14.420 ( -0.553 0.000 0.843) 1.008 14.714 ( 3.478 0.000 10.886) 11.428 14.892 ( 3.719 0.000 -7.255) 8.152 15.165 ( -12.252 0.000 12.507) 17.508 15.322 ( -10.749 0.000 -4.802) 11.773 20.768 ( 18.358 0.000 6.027) 19.322 20.859 ( 14.564 0.000 -3.135) 14.897 21.555 ( -5.399 0.000 0.501) 5.422 21.590 ( -6.067 0.000 -2.793) 6.679 21.919 ( -0.024 0.000 0.446) 0.447 21.923 ( -0.221 0.000 0.052) 0.226 21.942 ( 0.099 0.000 -0.023) 0.102 21.947 ( -0.098 0.000 -0.407) 0.418 22.583 ( 6.786 0.000 5.909) 8.999 22.644 ( 2.350 0.000 0.607) 2.427 22.977 ( 11.818 0.000 2.355) 12.050 23.066 ( 13.887 0.000 -7.391) 15.731 24.715 ( 4.190 0.000 1.609) 4.489 24.856 ( -0.404 0.000 -11.947) 11.954 25.956 ( -10.745 0.000 1.455) 10.843 26.009 ( -12.837 0.000 -4.057) 13.463 27.129 ( 8.414 0.000 2.886) 8.895 27.165 ( 8.216 0.000 -0.692) 8.245 27.884 ( -10.005 0.000 0.867) 10.043 27.903 ( -12.074 0.000 -1.024) 12.117 ======================= Grid point 150 (52/64) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( -0.722 0.000 5.570) 5.616 1.946 ( 0.722 0.000 5.570) 5.616 2.173 ( -4.419 0.000 -7.858) 9.015 2.173 ( 4.419 0.000 -7.858) 9.015 2.404 ( -9.510 0.000 10.732) 14.339 2.404 ( 9.510 0.000 10.732) 14.339 2.691 ( -2.040 0.000 0.790) 2.188 2.691 ( 2.040 0.000 0.790) 2.188 2.704 ( -8.157 0.000 -8.251) 11.602 2.704 ( 8.157 0.000 -8.251) 11.602 3.406 ( -1.573 0.000 -8.593) 8.736 3.406 ( 1.573 0.000 -8.593) 8.736 3.578 ( -0.856 0.000 1.624) 1.835 3.578 ( 0.856 0.000 1.624) 1.835 4.159 ( -2.704 0.000 -0.864) 2.838 4.159 ( 2.704 0.000 -0.864) 2.838 4.227 ( -5.610 0.000 0.305) 5.618 4.227 ( 5.610 0.000 0.305) 5.618 4.799 ( -4.138 0.000 -0.698) 4.197 4.799 ( 4.138 0.000 -0.698) 4.197 5.279 ( -1.973 0.000 -1.523) 2.492 5.279 ( 1.973 0.000 -1.523) 2.492 5.419 ( -18.228 0.000 7.635) 19.762 5.419 ( 18.228 0.000 7.635) 19.762 5.569 ( -19.455 0.000 -7.508) 20.853 5.569 ( 19.455 0.000 -7.508) 20.853 5.948 ( -1.483 0.000 1.124) 1.861 5.948 ( 1.483 0.000 1.124) 1.861 6.367 ( -4.277 0.000 -0.988) 4.389 6.367 ( 4.277 0.000 -0.988) 4.389 6.733 ( -7.863 0.000 5.901) 9.831 6.733 ( 7.863 0.000 5.901) 9.831 6.911 ( -6.607 0.000 -2.443) 7.045 6.911 ( 6.607 0.000 -2.443) 7.045 7.306 ( -1.163 0.000 -0.700) 1.357 7.306 ( 1.163 0.000 -0.700) 1.357 7.592 ( -7.428 0.000 15.556) 17.238 7.592 ( 7.428 0.000 15.556) 17.238 7.836 ( -10.049 0.000 6.824) 12.147 7.836 ( 10.049 0.000 6.824) 12.147 8.142 ( -1.349 0.000 -0.478) 1.431 8.142 ( 1.349 0.000 -0.478) 1.431 8.511 ( -10.500 0.000 -25.052) 27.163 8.511 ( 10.500 0.000 -25.052) 27.163 8.821 ( -0.941 0.000 7.805) 7.861 8.821 ( 0.941 0.000 7.805) 7.861 9.354 ( -2.281 0.000 0.958) 2.474 9.354 ( 2.281 0.000 0.958) 2.474 9.732 ( -3.735 0.000 -6.908) 7.853 9.732 ( 3.735 0.000 -6.908) 7.853 10.233 ( -5.154 0.000 -0.856) 5.224 10.233 ( 5.154 0.000 -0.856) 5.224 10.413 ( -4.780 0.000 5.623) 7.380 10.413 ( 4.780 0.000 5.623) 7.380 11.018 ( -3.886 0.000 -4.987) 6.322 11.018 ( 3.886 0.000 -4.987) 6.322 11.502 ( -2.443 0.000 -2.380) 3.411 11.502 ( 2.443 0.000 -2.380) 3.411 11.696 ( -1.673 0.000 -1.015) 1.957 11.696 ( 1.673 0.000 -1.015) 1.957 12.447 ( -0.245 0.000 -0.924) 0.956 12.447 ( 0.245 0.000 -0.924) 0.956 12.946 ( -2.699 0.000 3.138) 4.139 12.946 ( 2.699 0.000 3.138) 4.139 13.038 ( -1.654 0.000 -0.311) 1.683 13.038 ( 1.654 0.000 -0.311) 1.683 13.665 ( -2.426 0.000 0.899) 2.587 13.665 ( 2.426 0.000 0.899) 2.587 13.930 ( -1.504 0.000 -0.474) 1.577 13.930 ( 1.504 0.000 -0.474) 1.577 14.410 ( -0.298 0.000 1.291) 1.325 14.410 ( 0.298 0.000 1.291) 1.325 14.835 ( -7.324 0.000 7.085) 10.190 14.835 ( 7.324 0.000 7.085) 10.190 15.125 ( -6.836 0.000 -1.866) 7.086 15.125 ( 6.836 0.000 -1.866) 7.086 21.002 ( -2.169 0.000 2.829) 3.565 21.002 ( 2.169 0.000 2.829) 3.565 21.501 ( -1.211 0.000 -1.730) 2.112 21.501 ( 1.211 0.000 -1.730) 2.112 21.920 ( -0.114 0.000 0.296) 0.317 21.920 ( 0.114 0.000 0.296) 0.317 21.944 ( -0.109 0.000 -0.260) 0.282 21.944 ( 0.109 0.000 -0.260) 0.282 22.655 ( -0.980 0.000 3.268) 3.412 22.655 ( 0.980 0.000 3.268) 3.412 23.187 ( -3.886 0.000 0.382) 3.904 23.187 ( 3.886 0.000 0.382) 3.904 24.816 ( -3.887 0.000 -7.894) 8.799 24.816 ( 3.887 0.000 -7.894) 8.799 25.832 ( -1.362 0.000 -1.940) 2.370 25.832 ( 1.362 0.000 -1.940) 2.370 27.270 ( -1.481 0.000 1.461) 2.081 27.270 ( 1.481 0.000 1.461) 2.081 27.739 ( -0.361 0.000 -0.294) 0.466 27.739 ( 0.361 0.000 -0.294) 0.466 ======================= Grid point 154 (53/64) ======================= q-point: ( 0.00 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( 0.000 -4.073 15.005) 15.548 1.864 ( 0.000 3.360 5.234) 6.220 2.096 ( 0.000 9.880 13.619) 16.825 2.227 ( 0.000 23.450 6.228) 24.263 2.389 ( 0.000 14.168 -9.255) 16.923 2.494 ( 0.000 6.789 -22.081) 23.101 2.866 ( 0.000 24.591 6.747) 25.499 2.945 ( 0.000 16.892 -5.597) 17.795 3.151 ( 0.000 20.913 3.428) 21.193 3.231 ( 0.000 19.152 -4.634) 19.704 3.445 ( 0.000 5.274 5.511) 7.628 3.541 ( 0.000 5.437 -3.696) 6.574 3.647 ( 0.000 -1.107 3.945) 4.097 3.721 ( 0.000 2.898 -3.799) 4.778 3.872 ( 0.000 7.762 8.572) 11.564 4.081 ( 0.000 6.402 -12.598) 14.131 4.505 ( 0.000 -4.341 0.007) 4.341 4.589 ( 0.000 -5.749 -6.152) 8.420 4.779 ( 0.000 1.515 3.326) 3.654 4.829 ( 0.000 1.089 -2.000) 2.277 4.928 ( 0.000 6.437 -0.550) 6.461 5.015 ( 0.000 3.689 -8.898) 9.632 5.546 ( 0.000 -10.000 3.664) 10.650 5.586 ( 0.000 -12.731 -1.057) 12.775 5.881 ( 0.000 -6.233 8.537) 10.570 5.885 ( 0.000 5.066 2.312) 5.569 5.932 ( 0.000 5.405 -0.419) 5.421 6.043 ( 0.000 -8.816 -6.483) 10.943 6.377 ( 0.000 -4.655 8.558) 9.742 6.486 ( 0.000 -3.048 -5.092) 5.935 6.647 ( 0.000 3.889 5.205) 6.497 6.782 ( 0.000 7.619 -7.019) 10.359 6.913 ( 0.000 -2.156 9.183) 9.433 7.013 ( 0.000 0.656 -1.194) 1.362 7.152 ( 0.000 0.625 5.426) 5.462 7.298 ( 0.000 -3.726 -8.862) 9.614 7.415 ( 0.000 9.784 1.371) 9.880 7.446 ( 0.000 5.250 -0.973) 5.339 7.798 ( 0.000 -6.396 2.354) 6.815 7.846 ( 0.000 -5.943 0.384) 5.955 8.178 ( 0.000 10.619 -2.264) 10.858 8.238 ( 0.000 8.612 -4.918) 9.918 8.560 ( 0.000 -3.890 10.665) 11.352 8.712 ( 0.000 -1.248 -1.991) 2.350 8.801 ( 0.000 3.605 6.263) 7.227 8.833 ( 0.000 1.042 11.499) 11.546 8.977 ( 0.000 10.026 5.599) 11.483 9.239 ( 0.000 1.361 -18.984) 19.033 9.277 ( 0.000 1.349 5.558) 5.720 9.461 ( 0.000 2.909 -10.276) 10.680 10.049 ( 0.000 -4.380 8.855) 9.879 10.192 ( 0.000 -7.259 -6.550) 9.777 10.458 ( 0.000 -2.250 -1.430) 2.666 10.535 ( 0.000 -3.502 -8.406) 9.107 11.013 ( 0.000 -9.947 8.925) 13.364 11.147 ( 0.000 -9.687 -4.729) 10.779 11.376 ( 0.000 4.474 2.577) 5.164 11.444 ( 0.000 2.998 -3.796) 4.836 12.124 ( 0.000 -0.107 -3.145) 3.147 12.185 ( 0.000 -0.373 -8.810) 8.818 12.387 ( 0.000 -12.823 7.917) 15.070 12.497 ( 0.000 1.976 -2.999) 3.591 12.517 ( 0.000 -2.464 -1.340) 2.805 12.523 ( 0.000 -20.116 -2.642) 20.289 12.971 ( 0.000 1.652 2.880) 3.320 13.058 ( 0.000 5.909 -4.995) 7.738 13.754 ( 0.000 0.331 4.981) 4.992 13.815 ( 0.000 5.151 -1.924) 5.499 14.014 ( 0.000 17.998 7.093) 19.345 14.165 ( 0.000 12.975 -7.055) 14.769 14.465 ( 0.000 3.172 1.860) 3.678 14.470 ( 0.000 3.929 1.144) 4.092 14.668 ( 0.000 -2.990 3.062) 4.280 14.678 ( 0.000 -3.650 1.981) 4.153 15.614 ( 0.000 -5.152 1.770) 5.448 15.656 ( 0.000 -7.320 -1.889) 7.560 20.048 ( 0.000 -0.745 1.575) 1.743 20.084 ( 0.000 -0.704 -2.152) 2.264 21.571 ( 0.000 -19.313 3.351) 19.601 21.577 ( 0.000 -17.169 1.296) 17.218 21.753 ( 0.000 -2.557 2.616) 3.658 21.817 ( 0.000 -3.198 -2.971) 4.365 22.030 ( 0.000 6.696 -0.018) 6.696 22.037 ( 0.000 6.806 -1.067) 6.889 22.532 ( 0.000 15.641 6.944) 17.113 22.677 ( 0.000 11.606 -7.159) 13.637 22.745 ( 0.000 4.716 3.483) 5.863 22.812 ( 0.000 10.941 -5.387) 12.195 24.748 ( 0.000 9.485 6.869) 11.711 24.924 ( 0.000 6.170 -11.231) 12.814 26.331 ( 0.000 3.907 5.072) 6.403 26.438 ( 0.000 3.810 -6.070) 7.167 26.951 ( 0.000 2.156 2.315) 3.164 26.970 ( 0.000 2.647 0.240) 2.658 28.139 ( 0.000 -1.360 3.846) 4.079 28.216 ( 0.000 -3.505 -4.024) 5.337 ======================= Grid point 155 (54/64) ======================= q-point: ( 0.17 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( 4.532 -0.917 15.403) 16.082 1.958 ( 7.164 1.225 -3.922) 8.259 2.132 ( 1.768 8.939 12.243) 15.262 2.230 ( 3.297 26.840 11.109) 29.235 2.328 ( -2.994 7.523 -10.039) 12.897 2.585 ( 8.147 11.776 -20.091) 24.671 2.828 ( -3.898 18.522 2.344) 19.072 2.876 ( -6.537 11.780 -4.773) 14.293 3.143 ( -0.058 25.669 6.503) 26.480 3.238 ( 0.511 26.070 -2.601) 26.204 3.425 ( -4.005 4.269 2.512) 6.370 3.472 ( -3.799 3.089 -1.089) 5.016 3.659 ( 0.124 3.920 0.134) 3.925 3.679 ( -1.913 3.428 -2.329) 4.564 3.890 ( 1.268 5.614 9.765) 11.335 4.099 ( 2.254 5.150 -10.697) 12.084 4.368 ( -10.947 -1.028 -0.333) 11.000 4.479 ( -7.433 -2.215 -8.576) 11.564 4.793 ( 5.344 1.494 -0.170) 5.552 4.808 ( 7.226 -0.947 -1.411) 7.423 5.134 ( 7.153 -1.440 -0.889) 7.350 5.157 ( 6.909 -0.489 -3.117) 7.596 5.284 ( -17.651 -6.175 6.854) 19.917 5.389 ( -13.905 -6.683 -3.901) 15.913 5.853 ( -1.231 -1.104 4.685) 4.968 5.922 ( 0.548 4.547 -1.960) 4.981 6.039 ( 4.271 -3.501 3.408) 6.489 6.137 ( 2.574 -10.104 -6.637) 12.360 6.331 ( -2.912 -4.639 8.504) 10.115 6.416 ( -0.435 0.043 -1.202) 1.279 6.738 ( 2.683 5.397 2.627) 6.574 6.785 ( -6.686 7.832 1.104) 10.356 6.844 ( -3.505 -0.996 2.277) 4.296 6.933 ( -3.659 -6.027 -4.342) 8.281 7.161 ( 3.236 -3.600 12.566) 13.466 7.362 ( 3.352 2.862 -6.279) 7.671 7.469 ( 3.962 10.590 1.980) 11.479 7.574 ( 11.675 -1.279 -7.763) 14.079 7.752 ( -2.715 -7.589 3.290) 8.705 7.793 ( -4.205 -4.138 0.080) 5.900 8.205 ( 2.572 10.122 -0.832) 10.477 8.262 ( 0.909 8.348 -4.765) 9.655 8.486 ( -8.492 -2.163 14.305) 16.776 8.693 ( 0.960 0.931 -3.369) 3.624 8.815 ( 3.292 3.610 7.032) 8.563 8.894 ( 1.284 2.825 0.955) 3.247 9.021 ( 5.269 5.010 7.149) 10.197 9.247 ( 1.245 4.933 -16.420) 17.190 9.348 ( 6.611 -0.019 2.820) 7.187 9.498 ( 4.011 -0.247 -9.412) 10.234 10.097 ( 3.373 -3.828 9.136) 10.464 10.237 ( 3.308 -6.573 -5.141) 8.977 10.435 ( -2.265 -2.224 -0.778) 3.268 10.525 ( -1.150 -4.319 -8.086) 9.239 10.978 ( -2.833 -8.693 8.382) 12.404 11.128 ( -2.176 -9.272 -6.610) 11.594 11.388 ( 1.386 3.463 3.016) 4.797 11.465 ( 1.680 2.119 -4.121) 4.929 11.947 ( -10.836 -3.218 -0.724) 11.327 12.017 ( -11.125 -2.739 -7.554) 13.724 12.474 ( 1.458 2.044 1.146) 2.760 12.496 ( -0.230 3.083 -1.823) 3.589 12.588 ( 7.868 -14.197 2.166) 16.375 12.644 ( 7.427 -15.589 -3.004) 17.527 12.961 ( -0.397 3.138 4.433) 5.446 13.066 ( 0.429 5.556 -5.413) 7.769 13.764 ( -0.237 -0.125 7.742) 7.747 13.865 ( 3.498 2.599 -3.159) 5.383 14.002 ( 0.078 15.254 2.963) 15.539 14.080 ( -5.824 14.378 -4.199) 16.071 14.436 ( -2.081 2.645 2.398) 4.133 14.452 ( -2.090 2.972 0.852) 3.732 14.664 ( 2.114 -0.951 7.754) 8.093 14.774 ( 5.714 -1.992 -3.432) 6.957 15.458 ( -15.180 -4.310 5.070) 16.574 15.509 ( -8.736 -3.974 -1.297) 9.685 20.289 ( 19.856 -1.789 4.327) 20.400 20.387 ( 22.547 -3.120 -5.962) 23.529 21.483 ( -4.975 -14.359 3.564) 15.609 21.536 ( -4.598 -15.264 -1.831) 16.047 21.815 ( 4.465 -4.262 2.957) 6.844 21.866 ( 3.121 -3.679 -2.051) 5.243 22.020 ( -0.928 6.355 0.092) 6.423 22.029 ( -0.747 6.377 -1.110) 6.516 22.603 ( 6.356 13.949 7.577) 17.099 22.731 ( 2.758 9.129 -2.152) 9.776 22.790 ( 5.194 1.325 1.410) 5.543 22.873 ( 6.600 10.802 -8.483) 15.238 24.764 ( 1.598 9.721 5.377) 11.223 24.928 ( 0.403 6.567 -11.219) 13.006 26.228 ( -9.015 3.723 4.097) 10.579 26.319 ( -10.472 3.620 -5.269) 12.269 27.003 ( 4.901 2.102 2.630) 5.946 27.033 ( 5.613 2.446 -0.432) 6.137 28.062 ( -6.955 -1.330 2.682) 7.572 28.114 ( -8.946 -3.056 -2.626) 9.812 ======================= Grid point 156 (55/64) ======================= q-point: ( 0.33 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.913 ( 7.602 -1.215 12.535) 14.710 2.091 ( -1.961 -1.213 0.435) 2.346 2.151 ( 8.152 15.076 -5.777) 18.086 2.256 ( 1.267 11.152 -6.513) 12.977 2.512 ( 12.527 18.728 10.802) 24.987 2.666 ( -6.801 19.437 -3.071) 20.820 2.726 ( -4.018 11.400 -1.344) 12.162 2.817 ( 6.614 7.297 -11.985) 15.513 3.130 ( -1.821 31.894 7.081) 32.721 3.192 ( -5.585 26.806 0.609) 27.388 3.351 ( 1.042 3.907 -0.794) 4.121 3.422 ( -1.600 -0.253 -8.512) 8.665 3.628 ( 0.162 4.825 3.825) 6.160 3.700 ( 1.024 9.428 -3.687) 10.175 3.951 ( 6.020 1.847 7.449) 9.754 4.124 ( -1.414 2.446 -10.742) 11.107 4.234 ( 1.367 2.936 6.345) 7.124 4.408 ( -1.410 0.865 -10.020) 10.156 4.835 ( -12.567 -6.105 6.424) 15.377 4.938 ( -7.609 -8.771 -4.379) 12.410 5.041 ( 7.394 -1.891 2.638) 8.076 5.079 ( -0.475 -6.360 -1.184) 6.486 5.220 ( 1.330 -5.251 1.248) 5.559 5.300 ( 5.926 0.285 -5.925) 8.385 5.752 ( -10.027 -2.620 7.399) 12.734 5.891 ( -5.846 3.303 -5.349) 8.585 6.046 ( -0.939 6.484 0.803) 6.601 6.099 ( -3.798 0.565 -5.365) 6.598 6.295 ( -1.371 -6.254 8.566) 10.695 6.430 ( -3.252 -4.550 -4.081) 6.924 6.615 ( -3.722 0.793 4.610) 5.978 6.680 ( 0.863 -0.924 -1.882) 2.267 6.807 ( -2.913 -7.584 5.033) 9.557 6.901 ( -2.899 -7.081 -4.798) 9.031 7.285 ( 8.196 0.741 14.827) 16.958 7.426 ( 2.640 8.681 -2.476) 9.405 7.539 ( 1.842 9.464 7.265) 12.073 7.667 ( -4.291 -5.020 9.127) 11.265 7.714 ( 1.647 2.460 -2.917) 4.156 7.870 ( 6.902 -10.024 -11.144) 16.501 8.198 ( -5.881 0.712 9.609) 11.288 8.281 ( 0.079 10.767 4.052) 11.505 8.314 ( 0.258 2.780 -3.108) 4.178 8.670 ( -6.699 1.828 -18.342) 19.612 8.901 ( 5.415 3.925 5.288) 8.526 8.934 ( 2.923 9.964 4.381) 11.271 9.201 ( 9.666 -2.467 -0.545) 9.990 9.289 ( 2.926 6.511 -6.839) 9.885 9.556 ( 11.511 -0.612 -1.480) 11.622 9.627 ( 7.008 -4.428 -7.727) 11.333 10.137 ( -0.155 -4.115 8.338) 9.299 10.288 ( -0.022 -4.325 -4.435) 6.195 10.354 ( -4.443 -3.803 3.567) 6.850 10.470 ( -4.149 -5.842 -3.596) 8.017 10.929 ( -0.666 -6.031 2.580) 6.594 11.054 ( -4.282 -6.984 -8.417) 11.746 11.438 ( 3.118 1.248 1.437) 3.653 11.501 ( 1.399 0.358 -4.577) 4.800 11.751 ( -6.646 -1.717 0.471) 6.881 11.806 ( -7.934 -0.751 -4.687) 9.245 12.480 ( -0.069 2.277 -0.467) 2.326 12.489 ( -0.433 2.197 -1.457) 2.672 12.738 ( 4.899 -15.434 1.265) 16.242 12.767 ( 3.565 -14.027 -1.795) 14.584 12.977 ( 2.228 6.948 5.661) 9.235 13.068 ( -0.380 6.741 -3.283) 7.508 13.719 ( -2.739 2.162 7.281) 8.074 13.821 ( -6.989 1.444 -2.966) 7.729 14.058 ( 6.236 11.621 1.972) 13.335 14.099 ( 5.713 13.718 -2.852) 15.131 14.379 ( -3.355 0.520 1.458) 3.695 14.383 ( -4.176 0.134 1.024) 4.302 14.743 ( 5.040 1.546 10.006) 11.310 14.909 ( 6.835 0.128 -6.619) 9.516 15.134 ( -13.468 -1.798 12.067) 18.172 15.294 ( -10.402 -2.280 -5.300) 11.895 20.734 ( 18.295 -2.972 5.357) 19.294 20.822 ( 15.273 -3.374 -3.685) 16.069 21.383 ( -4.093 -12.265 1.923) 13.073 21.426 ( -5.152 -12.352 -2.307) 13.580 21.898 ( 3.040 -1.800 1.092) 3.698 21.923 ( 2.180 -1.102 -1.251) 2.744 21.992 ( -1.544 4.901 0.359) 5.151 22.005 ( -1.413 4.845 -1.046) 5.154 22.730 ( 3.528 10.268 5.451) 12.149 22.763 ( 0.660 7.877 2.392) 8.259 22.970 ( 11.475 -0.351 3.271) 11.938 23.088 ( 10.159 2.293 -8.550) 13.475 24.827 ( 4.402 10.370 0.051) 11.266 24.941 ( 0.565 8.018 -10.660) 13.351 25.993 ( -11.041 3.189 1.366) 11.573 26.045 ( -13.168 3.042 -3.980) 14.089 27.153 ( 8.576 2.125 3.032) 9.341 27.191 ( 8.352 2.330 -0.868) 8.715 27.866 ( -10.418 -1.573 0.477) 10.547 27.875 ( -11.799 -2.377 -0.241) 12.039 ======================= Grid point 157 (56/64) ======================= q-point: (-0.50 0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.032 ( -3.451 -1.939 6.631) 7.723 2.032 ( 3.451 -1.939 6.631) 7.723 2.280 ( -3.017 10.822 -10.517) 15.389 2.280 ( 3.017 10.822 -10.517) 15.389 2.573 ( -3.410 15.440 1.900) 15.926 2.573 ( 3.410 15.440 1.900) 15.926 2.810 ( -5.893 17.488 1.026) 18.483 2.810 ( 5.893 17.488 1.026) 18.483 3.121 ( -0.712 29.115 2.879) 29.266 3.121 ( 0.712 29.115 2.879) 29.266 3.394 ( -1.757 0.332 -6.409) 6.654 3.394 ( 1.757 0.332 -6.409) 6.654 3.678 ( -3.146 9.100 -1.163) 9.698 3.678 ( 3.146 9.100 -1.163) 9.698 4.144 ( -4.786 -1.256 -2.036) 5.351 4.144 ( 4.786 -1.256 -2.036) 5.351 4.256 ( -4.375 4.395 1.040) 6.288 4.256 ( 4.375 4.395 1.040) 6.288 4.737 ( -3.971 -5.211 -0.025) 6.552 4.737 ( 3.971 -5.211 -0.025) 6.552 5.082 ( -1.137 -14.093 -1.517) 14.220 5.082 ( 1.137 -14.093 -1.517) 14.220 5.446 ( -16.045 0.451 7.422) 17.684 5.446 ( 16.045 0.451 7.422) 17.684 5.603 ( -18.041 1.219 -8.401) 19.938 5.603 ( 18.041 1.219 -8.401) 19.938 6.050 ( -1.065 9.329 1.055) 9.449 6.050 ( 1.065 9.329 1.055) 9.449 6.312 ( -4.239 -5.728 -0.836) 7.174 6.312 ( 4.239 -5.728 -0.836) 7.174 6.684 ( -6.566 -5.639 6.216) 10.656 6.684 ( 6.566 -5.639 6.216) 10.656 6.794 ( -6.272 -9.364 -4.027) 11.968 6.794 ( 6.272 -9.364 -4.027) 11.968 7.439 ( -3.328 10.147 1.287) 10.756 7.439 ( 3.328 10.147 1.287) 10.756 7.575 ( -3.150 -0.004 14.325) 14.667 7.575 ( 3.150 -0.004 14.325) 14.667 7.813 ( -7.129 -0.771 1.253) 7.279 7.813 ( 7.129 -0.771 1.253) 7.279 8.204 ( -4.245 1.534 5.789) 7.341 8.204 ( 4.245 1.534 5.789) 7.341 8.472 ( -9.941 2.366 -18.502) 21.136 8.472 ( 9.941 2.366 -18.502) 21.136 8.969 ( -0.302 10.393 2.849) 10.781 8.969 ( 0.302 10.393 2.849) 10.781 9.334 ( -1.228 -1.891 -3.551) 4.207 9.334 ( 1.228 -1.891 -3.551) 4.207 9.724 ( -0.955 -1.006 -2.917) 3.230 9.724 ( 0.955 -1.006 -2.917) 3.230 10.165 ( -5.711 -5.975 -1.176) 8.349 10.165 ( 5.711 -5.975 -1.176) 8.349 10.373 ( -3.936 -4.589 5.210) 7.981 10.373 ( 3.936 -4.589 5.210) 7.981 10.964 ( -3.543 -5.270 -5.959) 8.708 10.964 ( 3.543 -5.270 -5.959) 8.708 11.503 ( -1.927 0.130 -2.421) 3.097 11.503 ( 1.927 0.130 -2.421) 3.097 11.693 ( -1.805 -0.079 -0.789) 1.971 11.693 ( 1.805 -0.079 -0.789) 1.971 12.481 ( -0.205 1.756 -0.943) 2.004 12.481 ( 0.205 1.756 -0.943) 2.004 12.795 ( -0.665 -15.103 -0.289) 15.120 12.795 ( 0.665 -15.103 -0.289) 15.120 13.038 ( -2.551 8.379 1.957) 8.975 13.038 ( 2.551 8.379 1.957) 8.975 13.707 ( -2.456 2.469 2.289) 4.168 13.707 ( 2.456 2.469 2.289) 4.168 14.178 ( -1.984 17.515 -0.720) 17.641 14.178 ( 1.984 17.515 -0.720) 17.641 14.313 ( -0.777 -6.895 0.759) 6.980 14.313 ( 0.777 -6.895 0.759) 6.980 14.886 ( -8.498 2.439 10.787) 13.947 14.886 ( 8.498 2.439 10.787) 13.947 15.087 ( -8.616 -2.233 -5.490) 10.457 15.087 ( 8.616 -2.233 -5.490) 10.457 20.975 ( -2.432 -2.372 2.330) 4.119 20.975 ( 2.432 -2.372 2.330) 4.119 21.341 ( -1.458 -12.204 -1.013) 12.333 21.341 ( 1.458 -12.204 -1.013) 12.333 21.946 ( -1.292 1.799 -0.395) 2.250 21.946 ( 1.292 1.799 -0.395) 2.250 21.974 ( -1.118 2.394 -0.244) 2.653 21.974 ( 1.118 2.394 -0.244) 2.653 22.765 ( -0.482 8.256 3.376) 8.933 22.765 ( 0.482 8.256 3.376) 8.933 23.169 ( -3.956 -1.615 0.303) 4.283 23.169 ( 3.956 -1.615 0.303) 4.283 24.923 ( -3.093 10.124 -7.357) 12.892 24.923 ( 3.093 10.124 -7.357) 12.892 25.864 ( -1.290 2.576 -1.823) 3.409 25.864 ( 1.290 2.576 -1.823) 3.409 27.301 ( -1.679 2.790 1.491) 3.581 27.301 ( 1.679 2.790 1.491) 3.581 27.711 ( -0.658 -2.471 -0.194) 2.565 27.711 ( 0.658 -2.471 -0.194) 2.565 ======================= Grid point 161 (57/64) ======================= q-point: ( 0.00 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( 0.000 -0.816 10.862) 10.893 1.851 ( 0.000 -0.879 -4.977) 5.054 2.131 ( 0.000 -4.113 9.145) 10.027 2.353 ( 0.000 -7.726 -10.426) 12.977 2.823 ( 0.000 20.680 5.337) 21.358 2.903 ( 0.000 29.089 0.072) 29.089 3.129 ( 0.000 -4.697 -5.892) 7.535 3.219 ( 0.000 8.007 -11.893) 14.337 3.537 ( 0.000 10.885 5.594) 12.238 3.611 ( 0.000 20.725 -4.002) 21.107 3.627 ( 0.000 10.570 -0.210) 10.572 3.666 ( 0.000 -3.671 -4.531) 5.831 3.997 ( 0.000 22.550 10.122) 24.717 4.029 ( 0.000 26.490 3.738) 26.753 4.089 ( 0.000 14.968 2.762) 15.220 4.260 ( 0.000 9.199 -12.028) 15.142 4.523 ( 0.000 0.205 -1.839) 1.850 4.540 ( 0.000 9.316 -4.052) 10.159 4.796 ( 0.000 3.063 4.838) 5.726 4.858 ( 0.000 3.298 -1.501) 3.624 5.054 ( 0.000 3.958 -2.907) 4.911 5.083 ( 0.000 2.256 -4.851) 5.350 5.286 ( 0.000 -12.803 -0.959) 12.839 5.289 ( 0.000 -11.774 -0.311) 11.778 5.733 ( 0.000 -7.514 9.470) 12.089 5.858 ( 0.000 -9.238 -2.780) 9.647 5.898 ( 0.000 -14.503 2.011) 14.642 5.921 ( 0.000 -7.533 -0.908) 7.588 6.355 ( 0.000 9.077 4.704) 10.223 6.411 ( 0.000 3.925 -2.573) 4.693 6.694 ( 0.000 0.154 6.935) 6.937 6.808 ( 0.000 -4.534 13.713) 14.443 6.809 ( 0.000 -4.960 -2.197) 5.425 6.991 ( 0.000 -3.415 -2.808) 4.422 7.250 ( 0.000 4.809 -0.146) 4.811 7.274 ( 0.000 1.352 -4.663) 4.854 7.544 ( 0.000 -7.382 3.860) 8.331 7.627 ( 0.000 -2.613 -2.549) 3.651 7.695 ( 0.000 4.065 4.001) 5.704 7.785 ( 0.000 14.792 -5.911) 15.929 8.385 ( 0.000 -1.945 0.562) 2.025 8.434 ( 0.000 7.369 -7.686) 10.648 8.548 ( 0.000 9.371 6.043) 11.150 8.714 ( 0.000 6.859 -10.660) 12.676 8.882 ( 0.000 3.911 11.169) 11.834 8.901 ( 0.000 4.460 8.540) 9.635 9.206 ( 0.000 8.187 -3.628) 8.955 9.259 ( 0.000 0.488 -10.156) 10.167 9.329 ( 0.000 6.471 11.740) 13.405 9.569 ( 0.000 7.170 -11.336) 13.413 9.925 ( 0.000 -8.121 3.744) 8.943 10.004 ( 0.000 -11.627 -5.148) 12.716 10.343 ( 0.000 -7.634 -2.062) 7.907 10.371 ( 0.000 -10.100 -3.369) 10.647 10.754 ( 0.000 -14.114 5.981) 15.329 10.881 ( 0.000 -15.131 -6.680) 16.540 11.508 ( 0.000 8.054 1.310) 8.160 11.534 ( 0.000 5.536 -0.789) 5.592 12.045 ( 0.000 -12.343 5.190) 13.390 12.092 ( 0.000 -5.827 -0.701) 5.869 12.188 ( 0.000 -5.417 -8.714) 10.261 12.191 ( 0.000 -0.230 -9.385) 9.387 12.460 ( 0.000 -5.257 0.348) 5.268 12.484 ( 0.000 -5.382 -2.164) 5.801 13.150 ( 0.000 11.819 6.281) 13.384 13.231 ( 0.000 9.373 -0.798) 9.406 13.746 ( 0.000 0.006 2.527) 2.527 13.801 ( 0.000 -2.614 -2.925) 3.923 14.314 ( 0.000 6.985 9.509) 11.799 14.436 ( 0.000 5.350 1.980) 5.704 14.494 ( 0.000 -1.556 0.254) 1.577 14.523 ( 0.000 -1.691 -6.906) 7.110 14.681 ( 0.000 10.809 5.150) 11.973 14.739 ( 0.000 10.972 -0.956) 11.014 15.470 ( 0.000 -7.846 0.372) 7.855 15.471 ( 0.000 -9.291 1.189) 9.367 20.036 ( 0.000 -0.249 1.280) 1.304 20.066 ( 0.000 -0.836 -1.855) 2.034 21.235 ( 0.000 -12.476 1.906) 12.621 21.249 ( 0.000 -13.007 -0.318) 13.011 21.728 ( 0.000 0.252 3.302) 3.311 21.781 ( 0.000 -0.635 -1.565) 1.689 22.163 ( 0.000 5.074 -0.556) 5.105 22.165 ( 0.000 4.703 -1.291) 4.877 22.691 ( 0.000 2.941 4.302) 5.211 22.736 ( 0.000 0.792 -0.557) 0.968 22.974 ( 0.000 12.446 5.276) 13.518 23.108 ( 0.000 10.050 -9.036) 13.515 25.007 ( 0.000 13.310 1.301) 13.374 25.100 ( 0.000 9.434 -7.594) 12.111 26.433 ( 0.000 5.190 3.821) 6.445 26.525 ( 0.000 3.672 -5.664) 6.750 27.011 ( 0.000 3.293 2.592) 4.191 27.038 ( 0.000 3.235 -0.223) 3.243 28.101 ( 0.000 -2.134 1.887) 2.849 28.130 ( 0.000 -4.053 -0.970) 4.167 ======================= Grid point 162 (58/64) ======================= q-point: ( 0.17 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( 7.653 0.892 8.495) 11.469 1.897 ( 4.307 -1.632 -4.049) 6.133 2.172 ( 4.580 -4.117 6.381) 8.868 2.368 ( 1.060 -6.549 -11.871) 13.599 2.810 ( 0.617 21.601 8.233) 23.125 2.897 ( 0.818 23.879 0.824) 23.907 3.140 ( -5.126 7.561 -6.337) 11.117 3.162 ( 1.969 2.786 -9.418) 10.016 3.480 ( -6.100 11.981 1.178) 13.496 3.554 ( -0.411 15.163 -3.154) 15.493 3.676 ( 0.827 5.185 -0.454) 5.270 3.697 ( 0.969 1.154 -2.738) 3.126 3.932 ( -5.367 21.944 6.371) 23.472 3.985 ( -4.885 27.137 1.255) 27.602 4.072 ( 0.777 7.755 6.798) 10.342 4.264 ( 0.019 8.848 -11.261) 14.321 4.481 ( -3.594 13.152 2.436) 13.850 4.524 ( -0.746 9.215 -2.939) 9.701 4.766 ( 0.157 -1.420 1.162) 1.842 4.828 ( 0.209 4.501 -4.898) 6.655 5.085 ( -0.546 -3.395 1.139) 3.623 5.127 ( -4.671 -5.694 1.533) 7.523 5.167 ( -4.827 0.160 -1.263) 4.992 5.229 ( -3.934 -6.500 -4.058) 8.614 5.709 ( -1.553 -8.392 7.027) 11.055 5.854 ( 0.778 -10.953 -7.915) 13.536 5.960 ( 2.399 -12.520 2.781) 13.047 5.972 ( 4.712 -13.002 1.597) 13.922 6.338 ( -1.503 11.058 3.802) 11.790 6.392 ( -0.905 6.995 -2.583) 7.511 6.653 ( -5.951 -8.448 7.533) 12.789 6.775 ( -3.860 -6.747 -2.343) 8.118 6.897 ( 3.035 3.056 7.971) 9.060 6.992 ( -3.925 6.779 -1.955) 8.073 7.113 ( -3.608 -0.803 11.458) 12.040 7.352 ( 6.660 -4.392 -10.759) 13.394 7.478 ( -0.700 -8.993 6.451) 11.089 7.581 ( -1.702 -6.338 -2.801) 7.135 7.787 ( 4.168 8.989 1.777) 10.066 7.854 ( 3.755 16.883 -4.862) 17.966 8.318 ( -5.170 -2.312 6.811) 8.858 8.460 ( 0.381 5.068 -8.204) 9.651 8.548 ( 0.384 12.700 6.921) 14.469 8.759 ( 4.842 6.388 -11.611) 14.109 8.869 ( 1.378 1.839 6.308) 6.714 8.928 ( 0.209 2.723 1.896) 3.325 9.204 ( -0.143 7.467 5.886) 9.509 9.321 ( 7.217 1.063 -5.595) 9.193 9.391 ( 4.831 5.970 1.162) 7.767 9.545 ( -2.007 6.064 -10.201) 12.035 9.967 ( 2.683 -9.545 4.524) 10.899 10.060 ( 4.157 -11.362 -3.918) 12.717 10.325 ( -2.119 -7.013 -1.895) 7.567 10.356 ( -1.681 -9.299 -2.631) 9.809 10.740 ( -0.940 -13.561 4.678) 14.376 10.869 ( -1.138 -14.901 -7.666) 16.796 11.498 ( -0.819 7.036 1.102) 7.168 11.538 ( 0.007 4.864 -2.210) 5.343 11.835 ( -8.954 -5.834 1.722) 10.825 11.930 ( -9.248 -5.420 -7.407) 13.030 12.320 ( 8.628 -6.775 1.866) 11.127 12.416 ( 7.225 -5.947 -7.732) 12.139 12.475 ( 1.864 -2.883 0.424) 3.459 12.496 ( 1.430 -3.861 -1.817) 4.501 13.161 ( 1.447 12.485 6.490) 14.145 13.245 ( 1.431 10.007 -1.184) 10.178 13.765 ( 1.380 0.652 3.826) 4.119 13.837 ( 2.872 -2.018 -3.526) 4.975 14.185 ( -7.793 2.190 8.137) 11.478 14.301 ( -8.763 2.073 -3.480) 9.654 14.510 ( 1.369 1.903 6.052) 6.490 14.602 ( -0.355 5.269 -3.272) 6.212 14.698 ( 2.705 7.177 5.719) 9.568 14.785 ( 4.550 7.256 -3.964) 9.437 15.348 ( -9.768 -5.425 4.424) 12.017 15.399 ( -5.999 -5.891 -1.643) 8.567 20.251 ( 17.783 -1.521 2.630) 18.041 20.313 ( 19.521 -3.403 -3.906) 20.196 21.205 ( -2.342 -10.990 2.071) 11.426 21.232 ( -1.845 -12.238 -0.979) 12.415 21.774 ( 4.056 -0.118 2.982) 5.036 21.820 ( 3.403 -0.886 -1.384) 3.779 22.146 ( -1.672 4.778 -0.471) 5.084 22.148 ( -1.590 4.332 -1.109) 4.746 22.740 ( 4.590 2.223 4.071) 6.525 22.780 ( 4.115 0.231 -0.286) 4.131 22.982 ( 0.684 11.489 5.806) 12.891 23.120 ( 1.099 8.285 -8.703) 12.066 25.031 ( 2.463 13.917 0.524) 14.143 25.117 ( 1.775 10.306 -7.611) 12.935 26.324 ( -9.634 4.778 3.055) 11.179 26.403 ( -10.870 3.556 -4.981) 12.474 27.062 ( 4.725 3.146 2.732) 6.300 27.095 ( 5.186 2.905 -0.674) 5.983 28.024 ( -6.915 -2.086 1.174) 7.318 28.039 ( -8.088 -3.530 -0.224) 8.828 ======================= Grid point 163 (59/64) ======================= q-point: ( 0.33 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( 5.584 2.930 5.026) 8.063 2.000 ( 3.349 -2.149 -2.921) 4.936 2.293 ( 4.326 -2.118 -2.898) 5.621 2.378 ( -0.524 -2.351 -11.258) 11.513 2.910 ( 4.299 17.801 6.449) 19.415 2.971 ( 5.574 18.285 2.159) 19.237 3.084 ( 4.744 13.766 2.582) 14.788 3.231 ( 5.387 11.564 -8.400) 15.274 3.431 ( 2.545 7.495 0.581) 7.937 3.479 ( -6.014 13.305 -3.502) 15.016 3.658 ( -3.397 5.090 -0.419) 6.134 3.664 ( -2.413 10.244 -1.563) 10.640 3.863 ( -3.761 19.184 4.125) 19.979 3.903 ( 3.552 9.785 1.100) 10.468 4.092 ( 0.104 7.543 2.712) 8.017 4.241 ( -1.909 8.357 -11.002) 13.947 4.463 ( 1.265 15.336 6.329) 16.639 4.534 ( 1.377 10.342 -1.432) 10.532 4.748 ( -7.001 0.067 0.805) 7.047 4.759 ( -5.822 -0.119 -0.710) 5.866 4.911 ( -9.485 -7.956 0.230) 12.382 4.973 ( -12.046 -1.573 -4.382) 12.914 5.149 ( 8.611 -0.828 6.055) 10.559 5.292 ( 9.031 -0.978 -7.869) 12.018 5.632 ( -6.431 -7.722 7.834) 12.742 5.831 ( -4.798 -9.831 -12.495) 16.607 6.018 ( 3.104 -13.257 6.333) 15.016 6.099 ( 5.953 -7.628 -1.440) 9.783 6.295 ( -1.757 7.919 2.901) 8.615 6.379 ( -1.573 4.858 -6.472) 8.244 6.506 ( -4.933 -8.478 8.784) 13.167 6.610 ( -8.779 0.712 0.170) 8.809 6.737 ( -11.983 -1.610 0.697) 12.111 6.784 ( -10.896 -2.770 -4.478) 12.102 7.286 ( 12.371 -0.520 19.452) 23.059 7.501 ( 0.096 -8.525 4.541) 9.659 7.539 ( 5.749 -0.761 0.993) 5.883 7.656 ( 11.119 -8.112 -5.861) 14.960 7.827 ( -0.660 11.628 2.123) 11.839 7.910 ( 0.789 14.331 -6.695) 15.837 8.190 ( -4.852 1.536 14.882) 15.728 8.389 ( -6.433 5.000 -1.723) 8.328 8.576 ( 2.222 15.763 -0.735) 15.935 8.792 ( -5.574 9.116 -14.372) 17.909 8.960 ( 9.102 0.803 2.840) 9.569 9.049 ( 11.184 -4.652 -5.240) 13.198 9.213 ( -0.182 6.880 9.690) 11.885 9.459 ( -3.619 4.824 -13.187) 14.501 9.527 ( 9.533 0.875 0.605) 9.592 9.560 ( 9.525 1.697 -2.413) 9.972 9.993 ( -0.663 -10.369 6.581) 12.299 10.128 ( 0.801 -12.404 -3.408) 12.889 10.229 ( -6.316 -6.190 0.854) 8.885 10.286 ( -4.636 -8.643 -1.516) 9.924 10.734 ( 0.739 -12.687 -0.445) 12.716 10.834 ( -2.215 -13.810 -9.050) 16.660 11.495 ( 1.138 4.448 -0.589) 4.629 11.528 ( -0.388 2.497 -3.911) 4.656 11.710 ( -2.958 -1.472 2.390) 4.078 11.784 ( -5.048 -1.366 -5.099) 7.304 12.431 ( 2.513 -6.867 1.924) 7.562 12.484 ( 0.602 -3.581 -2.594) 4.463 12.511 ( 2.154 -4.183 0.300) 4.714 12.557 ( 1.621 -4.451 -4.441) 6.493 13.225 ( 4.313 14.296 5.789) 16.015 13.290 ( 2.315 12.670 -0.502) 12.890 13.771 ( -1.269 2.817 5.584) 6.382 13.849 ( -3.820 1.800 -2.147) 4.737 14.099 ( 1.957 -3.833 6.202) 7.550 14.185 ( -1.325 -2.147 -2.544) 3.583 14.479 ( -3.142 1.743 4.877) 6.058 14.535 ( -4.864 5.255 -1.540) 7.324 14.791 ( 5.224 5.536 6.394) 9.941 14.899 ( 5.089 2.712 -3.974) 7.003 15.135 ( -8.480 1.495 6.347) 10.697 15.247 ( -7.587 -1.880 -4.781) 9.163 20.661 ( 17.643 -3.302 3.352) 18.259 20.728 ( 16.267 -4.996 -3.611) 17.396 21.141 ( -3.678 -9.494 1.720) 10.325 21.170 ( -3.901 -10.540 -1.402) 11.326 21.883 ( 5.578 0.365 1.600) 5.815 21.911 ( 4.714 0.048 -1.048) 4.829 22.091 ( -3.336 3.863 -0.068) 5.104 22.098 ( -3.056 3.495 -0.792) 4.710 22.855 ( 4.850 2.474 3.818) 6.650 22.895 ( 4.853 1.706 -0.432) 5.162 23.014 ( 3.444 5.656 6.902) 9.565 23.148 ( 0.978 2.336 -6.494) 6.971 25.122 ( 5.898 15.885 -2.111) 17.075 25.180 ( 3.853 13.438 -7.277) 15.760 26.067 ( -12.590 3.100 0.869) 12.995 26.112 ( -14.422 2.532 -3.745) 15.114 27.210 ( 8.810 2.994 2.953) 9.762 27.249 ( 8.683 2.643 -1.005) 9.132 27.814 ( -11.800 -2.780 1.136) 12.176 27.827 ( -10.765 -2.248 -0.204) 10.999 ======================= Grid point 164 (60/64) ======================= q-point: (-0.50 0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.001 ( -2.635 1.126 1.269) 3.134 2.001 ( 2.635 1.126 1.269) 3.134 2.345 ( -1.940 -2.559 -9.529) 10.056 2.345 ( 1.940 -2.559 -9.529) 10.056 2.970 ( -2.922 19.956 1.836) 20.252 2.970 ( 2.922 19.956 1.836) 20.252 3.285 ( -1.022 11.382 -2.525) 11.703 3.285 ( 1.022 11.382 -2.525) 11.703 3.467 ( -7.102 16.405 6.060) 18.875 3.467 ( 7.102 16.405 6.060) 18.875 3.589 ( -0.868 9.727 -0.316) 9.771 3.589 ( 0.868 9.727 -0.316) 9.771 3.944 ( -9.113 11.173 -2.120) 14.573 3.944 ( 9.113 11.173 -2.120) 14.573 4.132 ( -9.558 1.460 -3.142) 10.167 4.132 ( 9.558 1.460 -3.142) 10.167 4.483 ( -2.624 7.668 0.997) 8.166 4.483 ( 2.624 7.668 0.997) 8.166 4.682 ( -2.977 9.411 2.592) 10.205 4.682 ( 2.977 9.411 2.592) 10.205 4.788 ( -2.065 -9.656 -3.361) 10.430 4.788 ( 2.065 -9.656 -3.361) 10.430 5.396 ( -10.888 -5.127 5.556) 13.255 5.396 ( 10.888 -5.127 5.556) 13.255 5.606 ( -13.655 -0.741 -8.468) 16.085 5.606 ( 13.655 -0.741 -8.468) 16.085 6.105 ( -4.727 -12.103 2.093) 13.161 6.105 ( 4.727 -12.103 2.093) 13.161 6.314 ( -2.816 9.944 -0.707) 10.360 6.314 ( 2.816 9.944 -0.707) 10.360 6.506 ( -4.149 -6.547 4.214) 8.822 6.506 ( 4.149 -6.547 4.214) 8.822 6.604 ( -4.415 -6.627 -4.354) 9.075 6.604 ( 4.415 -6.627 -4.354) 9.075 7.462 ( -3.875 -5.514 9.511) 11.657 7.462 ( 3.875 -5.514 9.511) 11.657 7.715 ( -9.395 5.179 7.993) 13.378 7.715 ( 9.395 5.179 7.993) 13.378 7.849 ( -5.606 4.290 -4.691) 8.475 7.849 ( 5.606 4.290 -4.691) 8.475 8.228 ( -7.205 6.000 5.221) 10.732 8.228 ( 7.205 6.000 5.221) 10.732 8.658 ( -5.542 12.859 -9.097) 16.698 8.658 ( 5.542 12.859 -9.097) 16.698 9.136 ( -5.783 -0.819 3.706) 6.917 9.136 ( 5.783 -0.819 3.706) 6.917 9.306 ( -9.751 3.460 -9.609) 14.120 9.306 ( 9.751 3.460 -9.609) 14.120 9.700 ( -2.675 -0.585 2.964) 4.036 9.700 ( 2.675 -0.585 2.964) 4.036 10.008 ( -6.346 -8.400 -2.744) 10.879 10.008 ( 6.346 -8.400 -2.744) 10.879 10.202 ( -2.395 -10.132 2.903) 10.808 10.202 ( 2.395 -10.132 2.903) 10.808 10.775 ( -2.858 -12.911 -6.992) 14.958 10.775 ( 2.858 -12.911 -6.992) 14.958 11.526 ( -0.653 2.687 -2.073) 3.455 11.526 ( 0.653 2.687 -2.073) 3.455 11.700 ( -2.225 0.515 -1.227) 2.593 11.700 ( 2.225 0.515 -1.227) 2.593 12.471 ( -1.389 -2.689 1.107) 3.223 12.471 ( 1.389 -2.689 1.107) 3.223 12.553 ( -1.432 -6.959 -3.147) 7.770 12.553 ( 1.432 -6.959 -3.147) 7.770 13.305 ( -1.830 15.495 2.756) 15.844 13.305 ( 1.830 15.495 2.756) 15.844 13.760 ( -1.984 2.310 3.093) 4.340 13.760 ( 1.984 2.310 3.093) 4.340 14.177 ( -2.146 -4.621 1.053) 5.202 14.177 ( 2.146 -4.621 1.053) 5.202 14.445 ( -1.750 2.162 1.300) 3.070 14.445 ( 1.750 2.162 1.300) 3.070 14.905 ( -4.938 3.340 7.173) 9.327 14.905 ( 4.938 3.340 7.173) 9.327 15.098 ( -5.375 2.442 -5.228) 7.885 15.098 ( 5.375 2.442 -5.228) 7.885 20.914 ( -2.795 -2.973 1.200) 4.253 20.914 ( 2.795 -2.973 1.200) 4.253 21.082 ( -1.773 -10.851 -0.797) 11.023 21.082 ( 1.773 -10.851 -0.797) 11.023 21.987 ( -1.941 2.082 -0.518) 2.893 21.987 ( 1.941 2.082 -0.518) 2.893 22.027 ( -1.472 2.221 0.198) 2.672 22.027 ( 1.472 2.221 0.198) 2.672 22.922 ( -1.360 5.715 2.784) 6.501 22.922 ( 1.360 5.715 2.784) 6.501 23.123 ( -4.039 -2.581 0.240) 4.799 23.123 ( 4.039 -2.581 0.240) 4.799 25.228 ( -1.561 17.627 -5.618) 18.567 25.228 ( 1.561 17.627 -5.618) 18.567 25.908 ( -1.160 0.619 -1.724) 2.168 25.908 ( 1.160 0.619 -1.724) 2.168 27.377 ( -2.114 4.099 1.453) 4.836 27.377 ( 2.114 4.099 1.453) 4.836 27.643 ( -1.494 -3.758 0.020) 4.044 27.643 ( 1.494 -3.758 0.020) 4.044 ======================= Grid point 168 (61/64) ======================= q-point: ( 0.00 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( 0.000 6.012 4.651) 7.601 1.852 ( 0.000 -2.441 -7.613) 7.995 2.043 ( 0.000 0.188 6.764) 6.766 2.172 ( 0.000 -8.746 -6.023) 10.619 2.985 ( 0.000 1.169 0.988) 1.530 3.026 ( 0.000 -3.276 -4.303) 5.408 3.398 ( 0.000 10.473 4.600) 11.439 3.508 ( 0.000 -0.444 -5.775) 5.792 3.639 ( 0.000 12.268 -4.104) 12.936 3.645 ( 0.000 14.875 -5.998) 16.038 3.822 ( 0.000 -0.391 -3.494) 3.515 3.846 ( 0.000 0.644 -4.401) 4.448 4.209 ( 0.000 6.965 8.339) 10.866 4.318 ( 0.000 1.021 5.219) 5.318 4.441 ( 0.000 9.627 1.358) 9.722 4.466 ( 0.000 5.039 -8.055) 9.501 4.545 ( 0.000 2.809 -0.357) 2.832 4.624 ( 0.000 -3.089 -7.649) 8.249 4.975 ( 0.000 2.932 4.396) 5.284 5.009 ( 0.000 2.691 6.249) 6.804 5.059 ( 0.000 -0.874 -4.168) 4.259 5.083 ( 0.000 -2.423 -1.744) 2.986 5.227 ( 0.000 11.582 -1.290) 11.653 5.258 ( 0.000 13.823 -4.603) 14.569 5.534 ( 0.000 -12.404 5.936) 13.751 5.558 ( 0.000 -14.712 0.792) 14.734 5.592 ( 0.000 -4.883 4.088) 6.369 5.732 ( 0.000 -9.732 -6.972) 11.972 6.534 ( 0.000 0.213 16.579) 16.580 6.551 ( 0.000 -0.601 12.095) 12.110 6.730 ( 0.000 10.175 -5.706) 11.666 6.740 ( 0.000 5.470 -2.296) 5.932 6.800 ( 0.000 1.448 8.792) 8.910 6.906 ( 0.000 -4.439 -1.731) 4.764 7.283 ( 0.000 -5.345 0.539) 5.372 7.287 ( 0.000 -2.590 -0.811) 2.714 7.332 ( 0.000 -3.374 -2.033) 3.939 7.383 ( 0.000 -9.472 -3.610) 10.136 7.971 ( 0.000 14.128 7.032) 15.782 8.154 ( 0.000 14.973 -11.151) 18.669 8.237 ( 0.000 -9.352 7.424) 11.941 8.395 ( 0.000 -7.097 -8.727) 11.248 8.794 ( 0.000 9.047 8.866) 12.667 8.891 ( 0.000 0.463 5.664) 5.683 9.008 ( 0.000 6.643 0.959) 6.712 9.035 ( 0.000 6.853 -8.814) 11.165 9.305 ( 0.000 7.707 -4.341) 8.846 9.309 ( 0.000 8.418 -6.849) 10.852 9.585 ( 0.000 12.299 6.945) 14.124 9.662 ( 0.000 -18.714 -1.817) 18.802 9.664 ( 0.000 -15.991 -2.897) 16.251 9.705 ( 0.000 2.378 -4.243) 4.863 10.237 ( 0.000 -0.188 -0.511) 0.544 10.252 ( 0.000 0.813 -1.709) 1.893 10.455 ( 0.000 -11.289 1.229) 11.356 10.539 ( 0.000 -15.365 -6.976) 16.875 11.650 ( 0.000 4.175 1.563) 4.458 11.665 ( 0.000 3.979 -0.350) 3.994 11.937 ( 0.000 2.580 4.177) 4.909 12.003 ( 0.000 -1.137 -2.483) 2.731 12.166 ( 0.000 -0.119 -6.987) 6.988 12.178 ( 0.000 -1.197 -7.537) 7.631 12.318 ( 0.000 -6.214 -1.531) 6.400 12.319 ( 0.000 -7.281 -1.534) 7.441 13.363 ( 0.000 6.478 5.934) 8.785 13.387 ( 0.000 3.983 4.077) 5.699 13.759 ( 0.000 0.742 0.547) 0.922 13.766 ( 0.000 -0.497 -0.335) 0.599 14.320 ( 0.000 -1.213 4.053) 4.231 14.369 ( 0.000 -5.358 0.513) 5.383 14.531 ( 0.000 2.545 0.496) 2.592 14.546 ( 0.000 1.205 -1.321) 1.788 14.938 ( 0.000 9.335 2.422) 9.644 14.967 ( 0.000 7.353 -0.250) 7.357 15.299 ( 0.000 -5.669 1.601) 5.891 15.312 ( 0.000 -6.082 -0.206) 6.085 20.038 ( 0.000 0.394 0.307) 0.500 20.050 ( 0.000 -0.694 -0.918) 1.151 21.049 ( 0.000 -4.633 -0.295) 4.642 21.052 ( 0.000 -5.014 -0.888) 5.092 21.751 ( 0.000 1.416 2.600) 2.961 21.773 ( 0.000 -0.543 0.573) 0.789 22.228 ( 0.000 1.391 -1.482) 2.033 22.230 ( 0.000 1.299 -1.405) 1.913 22.738 ( 0.000 1.530 2.851) 3.236 22.750 ( 0.000 0.299 1.476) 1.506 23.171 ( 0.000 5.838 1.834) 6.119 23.221 ( 0.000 1.185 -3.402) 3.602 25.237 ( 0.000 6.876 -1.582) 7.056 25.263 ( 0.000 4.338 -3.857) 5.804 26.530 ( 0.000 3.530 0.710) 3.601 26.568 ( 0.000 0.088 -3.214) 3.215 27.074 ( 0.000 2.143 1.830) 2.819 27.087 ( 0.000 1.024 0.393) 1.097 28.060 ( 0.000 -1.275 0.700) 1.454 28.064 ( 0.000 -1.796 0.407) 1.842 ======================= Grid point 169 (62/64) ======================= q-point: ( 0.17 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( 9.395 5.898 2.626) 11.400 1.932 ( 7.529 0.921 -7.541) 10.695 2.060 ( 2.028 -2.154 5.456) 6.207 2.188 ( 1.529 -9.150 -7.581) 11.981 3.029 ( 4.549 3.927 4.731) 7.648 3.100 ( 6.261 -3.205 -2.327) 7.409 3.311 ( -5.032 10.474 1.751) 11.751 3.380 ( -6.190 5.046 -5.250) 9.557 3.630 ( -3.459 3.664 -2.718) 5.726 3.651 ( -6.008 5.254 -5.680) 9.796 3.791 ( 2.611 5.060 -1.862) 5.991 3.848 ( -0.454 3.195 -6.634) 7.377 4.198 ( -3.038 6.158 6.193) 9.247 4.246 ( -5.038 4.244 6.095) 8.975 4.323 ( -6.908 10.875 1.618) 12.985 4.478 ( -0.509 7.976 -10.136) 12.907 4.538 ( -0.005 -3.284 2.556) 4.161 4.616 ( -2.180 -3.672 -3.713) 5.659 4.901 ( -4.897 4.322 3.439) 7.382 4.974 ( -6.755 -4.093 -2.103) 8.174 5.042 ( 0.361 1.360 1.471) 2.036 5.049 ( -0.813 0.925 -0.275) 1.262 5.275 ( 4.098 12.682 -1.715) 13.438 5.294 ( 0.533 12.607 -3.846) 13.192 5.540 ( -1.605 -4.980 5.314) 7.458 5.571 ( -1.235 -9.056 0.628) 9.161 5.641 ( 8.083 -13.986 1.002) 16.184 5.729 ( 1.429 -9.376 -6.224) 11.344 6.448 ( -8.629 -4.398 10.733) 14.457 6.467 ( -9.053 -6.450 8.026) 13.710 6.697 ( -1.134 15.021 -1.745) 15.165 6.752 ( 1.533 8.254 -3.068) 8.938 6.950 ( 9.827 2.154 11.151) 15.018 7.077 ( 12.731 -1.666 2.215) 13.029 7.135 ( -11.534 1.679 1.598) 11.764 7.199 ( -9.846 -5.765 1.806) 11.551 7.310 ( 2.667 -5.255 -2.985) 6.606 7.355 ( -1.064 -11.689 -3.908) 12.371 8.009 ( 1.875 9.741 5.917) 11.551 8.146 ( -3.639 0.660 -3.928) 5.395 8.295 ( 7.075 7.461 1.826) 10.443 8.447 ( 4.959 -3.986 -9.319) 11.284 8.795 ( 0.568 6.500 7.537) 9.969 8.876 ( -1.065 -0.569 3.822) 4.008 8.974 ( -1.775 9.536 0.665) 9.723 9.050 ( 0.749 5.685 -7.804) 9.684 9.259 ( -2.948 4.025 0.225) 4.995 9.353 ( 2.688 3.509 -7.821) 8.984 9.587 ( 0.585 -1.503 3.479) 3.835 9.642 ( 1.275 -1.264 0.578) 1.886 9.726 ( 3.685 -7.379 -2.085) 8.508 9.782 ( 4.086 -5.063 -5.123) 8.281 10.244 ( -0.227 0.518 -0.194) 0.598 10.263 ( 0.155 3.049 -2.194) 3.760 10.433 ( -1.559 -13.123 1.110) 13.261 10.525 ( -1.073 -16.036 -7.677) 17.811 11.645 ( -1.649 5.085 0.391) 5.360 11.668 ( -0.251 6.114 -0.799) 6.171 11.753 ( -8.785 -1.229 0.235) 8.874 11.826 ( -7.713 -4.460 -6.037) 10.762 12.261 ( 4.412 0.363 1.896) 4.815 12.325 ( 1.881 -4.370 -2.860) 5.551 12.394 ( 8.712 -2.932 -4.039) 10.040 12.402 ( 6.323 -2.909 -3.194) 7.658 13.387 ( 2.733 7.009 6.078) 9.672 13.414 ( 2.851 4.360 3.870) 6.489 13.792 ( 3.023 1.653 1.843) 3.908 13.817 ( 4.610 -0.326 -0.383) 4.638 14.184 ( -9.853 0.009 4.348) 10.770 14.246 ( -8.795 -4.873 -1.173) 10.123 14.538 ( -1.458 1.409 3.053) 3.665 14.576 ( -0.901 -2.372 -0.471) 2.580 14.930 ( 0.127 8.662 2.004) 8.892 14.968 ( 0.802 5.671 -1.698) 5.974 15.254 ( -3.653 -2.617 2.153) 4.983 15.282 ( -2.653 -4.580 -1.002) 5.387 20.234 ( 16.342 0.088 0.575) 16.352 20.255 ( 16.875 -1.887 -1.621) 17.057 21.040 ( -0.905 -4.127 -0.127) 4.227 21.046 ( -0.766 -4.783 -0.912) 4.929 21.791 ( 3.735 1.238 2.367) 4.591 21.810 ( 3.503 -0.485 0.563) 3.581 22.206 ( -1.983 1.319 -1.252) 2.691 22.208 ( -1.978 1.209 -1.214) 2.617 22.776 ( 3.599 1.171 2.584) 4.583 22.786 ( 3.420 0.130 1.400) 3.698 23.161 ( -1.040 5.289 2.072) 5.775 23.210 ( -1.129 0.672 -3.017) 3.291 25.274 ( 3.680 7.279 -1.818) 8.357 25.298 ( 3.507 4.914 -3.922) 7.199 26.411 ( -10.617 3.128 0.372) 11.075 26.445 ( -11.079 0.162 -3.025) 11.486 27.122 ( 4.522 2.112 1.762) 5.293 27.137 ( 4.692 0.776 0.126) 4.757 27.983 ( -7.317 -1.444 0.667) 7.488 27.984 ( -6.934 -1.361 0.504) 7.084 ======================= Grid point 170 (63/64) ======================= q-point: ( 0.33 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( 6.626 6.351 -2.389) 9.484 2.046 ( 2.476 7.079 -2.355) 7.860 2.187 ( 6.524 -6.648 -2.667) 9.689 2.241 ( 2.641 -8.673 -8.446) 12.390 3.195 ( 9.427 7.371 5.898) 13.341 3.257 ( 5.610 4.842 2.576) 7.846 3.272 ( 4.041 5.788 -0.655) 7.090 3.325 ( 1.541 1.446 -3.161) 3.802 3.548 ( 3.572 4.100 1.393) 5.613 3.603 ( 0.632 -0.456 -3.712) 3.793 3.799 ( -1.875 5.824 -3.250) 6.928 3.832 ( -1.107 4.616 -6.416) 7.981 4.062 ( -6.694 4.875 3.389) 8.948 4.100 ( -5.921 2.375 1.087) 6.471 4.277 ( -0.483 12.459 6.135) 13.896 4.431 ( -5.005 6.646 -7.524) 11.217 4.519 ( -2.733 -1.264 2.318) 3.800 4.544 ( -3.173 -3.814 -0.307) 4.971 4.716 ( -13.001 -3.893 1.183) 13.623 4.741 ( -14.367 -6.911 -0.541) 15.952 5.052 ( 4.073 7.414 1.866) 8.662 5.111 ( 4.434 4.047 -3.581) 6.990 5.324 ( 1.915 18.782 2.254) 19.014 5.384 ( 4.524 11.257 -3.728) 12.691 5.472 ( -2.126 -6.001 0.927) 6.434 5.525 ( -0.540 -12.780 -3.638) 13.299 5.804 ( 4.067 -6.524 1.441) 7.822 5.864 ( 8.191 -10.595 -4.631) 14.170 6.223 ( -9.580 -8.434 4.554) 13.551 6.246 ( -6.684 -8.673 2.534) 11.239 6.630 ( -9.673 5.316 0.841) 11.069 6.673 ( -13.969 -0.967 -2.256) 14.183 6.863 ( -4.737 15.677 3.150) 16.677 6.890 ( -6.451 15.020 0.654) 16.360 7.198 ( 3.524 -10.361 9.674) 14.607 7.269 ( 0.358 -14.099 2.579) 14.337 7.473 ( 14.288 -0.906 3.972) 14.857 7.526 ( 16.058 -4.453 0.012) 16.664 7.992 ( -4.367 3.429 3.420) 6.521 8.028 ( -7.178 -0.763 1.380) 7.349 8.442 ( 5.342 16.982 1.249) 17.846 8.548 ( 2.202 8.847 -6.526) 11.212 8.834 ( 2.745 -4.733 2.560) 6.041 8.885 ( 2.418 -8.031 -0.554) 8.406 8.959 ( 0.757 11.219 0.913) 11.282 9.051 ( -1.188 14.289 -9.306) 17.094 9.236 ( 2.177 -6.004 7.457) 9.818 9.387 ( -0.184 -7.773 -7.049) 10.495 9.633 ( 3.942 -0.866 6.196) 7.394 9.704 ( 3.431 2.742 -1.833) 4.759 9.794 ( 2.615 -0.334 -3.338) 4.254 9.829 ( 0.231 -6.902 -3.940) 7.951 10.194 ( -4.219 1.827 -0.872) 4.679 10.217 ( -4.465 6.373 -3.908) 8.707 10.413 ( -0.062 -16.007 -1.045) 16.041 10.493 ( -2.171 -16.933 -8.447) 19.047 11.597 ( -0.835 3.713 -2.158) 4.375 11.609 ( -1.370 4.252 -3.460) 5.650 11.692 ( -0.602 -0.105 1.712) 1.817 11.742 ( -2.267 -2.892 -3.528) 5.094 12.341 ( 3.771 -1.128 1.514) 4.217 12.379 ( 3.187 -4.218 -2.220) 5.733 12.476 ( 0.144 -0.151 -1.234) 1.251 12.498 ( 0.587 -2.008 -3.621) 4.182 13.494 ( 7.001 8.661 5.773) 12.544 13.516 ( 6.384 6.404 3.651) 9.751 13.845 ( -0.708 4.886 5.628) 7.486 13.933 ( -3.084 6.852 -2.810) 8.022 13.986 ( 1.145 -6.810 7.936) 10.520 14.099 ( -1.700 -6.565 -3.209) 7.503 14.428 ( -7.924 -2.380 4.620) 9.476 14.467 ( -8.499 -5.676 1.076) 10.277 14.971 ( 3.403 7.402 1.254) 8.243 15.016 ( 3.295 3.811 -3.274) 6.008 15.166 ( -4.131 1.471 2.057) 4.844 15.209 ( -3.963 -2.030 -2.288) 5.006 20.615 ( 16.513 -0.719 0.745) 16.545 20.638 ( 16.163 -2.912 -1.740) 16.515 21.002 ( -2.968 -3.321 0.113) 4.456 21.010 ( -2.905 -4.135 -0.834) 5.122 21.903 ( 6.309 1.125 1.565) 6.597 21.916 ( 5.974 0.010 0.387) 5.986 22.144 ( -3.842 1.187 -0.598) 4.066 22.146 ( -3.782 1.031 -0.653) 3.974 22.885 ( 6.167 0.824 2.256) 6.618 22.898 ( 6.749 -0.398 0.916) 6.822 23.120 ( -2.963 3.481 2.556) 5.237 23.164 ( -3.391 -0.757 -1.908) 3.964 25.410 ( 9.181 8.907 -2.495) 13.033 25.427 ( 8.728 7.309 -3.920) 12.040 26.111 ( -16.165 1.228 -0.774) 16.230 26.132 ( -16.809 -0.539 -2.914) 17.068 27.267 ( 8.941 2.073 1.760) 9.346 27.286 ( 8.977 0.520 -0.136) 8.993 27.772 ( -11.662 -0.868 1.203) 11.756 27.782 ( -11.261 -1.635 0.108) 11.380 ======================= Grid point 171 (64/64) ======================= q-point: (-0.50 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.091 ( -0.835 6.710 -3.108) 7.442 2.091 ( 0.835 6.710 -3.108) 7.442 2.242 ( -1.364 -6.581 -6.382) 9.268 2.242 ( 1.364 -6.581 -6.382) 9.268 3.299 ( -2.630 9.022 1.471) 9.512 3.299 ( 2.630 9.022 1.471) 9.512 3.371 ( -1.353 0.944 -3.080) 3.494 3.371 ( 1.353 0.944 -3.080) 3.494 3.708 ( -5.950 5.830 3.025) 8.862 3.708 ( 5.950 5.830 3.025) 8.862 3.761 ( -8.819 3.295 3.084) 9.907 3.761 ( 8.819 3.295 3.084) 9.907 4.104 ( -13.800 6.546 -0.559) 15.284 4.104 ( 13.800 6.546 -0.559) 15.284 4.187 ( -14.850 0.152 -4.205) 15.435 4.187 ( 14.850 0.152 -4.205) 15.435 4.461 ( -2.032 0.495 1.650) 2.664 4.461 ( 2.032 0.495 1.650) 2.664 4.569 ( -0.467 -7.016 -0.744) 7.071 4.569 ( 0.467 -7.016 -0.744) 7.071 5.184 ( -4.956 16.962 1.007) 17.699 5.184 ( 4.956 16.962 1.007) 17.700 5.300 ( -4.934 -1.672 0.012) 5.209 5.300 ( 4.934 -1.672 0.012) 5.209 5.588 ( -3.321 2.407 -4.948) 6.427 5.588 ( 3.321 2.407 -4.948) 6.427 5.819 ( -5.035 -14.182 1.092) 15.089 5.819 ( 5.035 -14.182 1.092) 15.089 6.287 ( -4.166 -1.867 -2.128) 5.037 6.287 ( 4.166 -1.867 -2.128) 5.037 6.361 ( -2.627 -7.824 1.599) 8.407 6.361 ( 2.627 -7.824 1.599) 8.407 6.845 ( -0.908 20.780 1.761) 20.874 6.845 ( 0.908 20.780 1.761) 20.874 7.246 ( -1.686 -15.215 5.731) 16.346 7.246 ( 1.686 -15.215 5.731) 16.346 7.779 ( -9.484 2.876 5.186) 11.185 7.779 ( 9.484 2.876 5.186) 11.185 7.849 ( -7.925 -3.265 2.170) 8.841 7.849 ( 7.925 -3.265 2.170) 8.841 8.528 ( -2.971 18.672 -0.743) 18.921 8.528 ( 2.971 18.672 -0.743) 18.921 8.893 ( -2.073 -10.406 -3.979) 11.332 8.893 ( 2.073 -10.406 -3.979) 11.332 9.010 ( -2.646 12.175 -0.903) 12.492 9.010 ( 2.646 12.175 -0.903) 12.492 9.331 ( -4.811 -9.369 1.112) 10.591 9.331 ( 4.811 -9.369 1.112) 10.591 9.721 ( -2.814 3.439 2.600) 5.148 9.721 ( 2.814 3.439 2.600) 5.148 9.829 ( -0.152 -6.789 -4.254) 8.013 9.829 ( 0.152 -6.789 -4.254) 8.013 10.134 ( -0.888 7.355 -3.359) 8.135 10.134 ( 0.888 7.355 -3.359) 8.135 10.438 ( -2.364 -17.589 -6.295) 18.830 10.438 ( 2.364 -17.589 -6.295) 18.830 11.613 ( -0.808 4.707 -1.684) 5.064 11.613 ( 0.808 4.707 -1.684) 5.064 11.690 ( -1.771 -2.022 -1.608) 3.132 11.690 ( 1.771 -2.022 -1.608) 3.132 12.426 ( -3.662 -0.442 0.315) 3.702 12.426 ( 3.662 -0.442 0.315) 3.702 12.456 ( -3.337 -3.036 -2.921) 5.375 12.456 ( 3.337 -3.036 -2.921) 5.375 13.626 ( -0.732 12.897 4.414) 13.651 13.626 ( 0.732 12.897 4.414) 13.651 13.779 ( -1.385 -1.717 4.118) 4.671 13.779 ( 1.385 -1.717 4.118) 4.671 14.142 ( -3.084 2.190 1.182) 3.963 14.142 ( 3.084 2.190 1.182) 3.963 14.297 ( -2.257 -10.940 2.668) 11.485 14.297 ( 2.257 -10.940 2.668) 11.485 15.048 ( -2.744 6.697 0.312) 7.244 15.048 ( 2.744 6.697 0.312) 7.244 15.127 ( -2.751 -0.668 -2.114) 3.533 15.127 ( 2.751 -0.668 -2.114) 3.533 20.871 ( -2.760 -0.547 0.059) 2.814 20.871 ( 2.760 -0.547 0.059) 2.814 20.913 ( -2.314 -4.903 -0.646) 5.460 20.913 ( 2.314 -4.903 -0.646) 5.460 22.031 ( -1.812 1.858 0.038) 2.596 22.031 ( 1.812 1.858 0.038) 2.596 22.053 ( -1.536 0.038 0.336) 1.573 22.053 ( 1.536 0.038 0.336) 1.573 23.009 ( -2.927 2.963 1.588) 4.457 23.009 ( 2.927 2.963 1.588) 4.457 23.066 ( -3.803 -2.664 0.603) 4.682 23.066 ( 3.803 -2.664 0.603) 4.682 25.601 ( -0.832 15.851 -3.501) 16.255 25.601 ( 0.832 15.851 -3.501) 16.255 25.848 ( -0.967 -6.999 -2.143) 7.383 25.848 ( 0.967 -6.999 -2.143) 7.383 27.467 ( -2.400 4.278 1.061) 5.019 27.467 ( 2.400 4.278 1.061) 5.019 27.557 ( -2.209 -4.227 0.431) 4.789 27.557 ( 2.209 -4.227 0.431) 4.789 =================== 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 3/28224 10.0 384.529 518.443 596.526 0.000 0.000 -0.000 3/28224 20.0 51.373 52.873 59.591 0.000 0.000 -0.000 3/28224 30.0 16.392 21.509 18.001 0.000 0.000 0.000 3/28224 40.0 8.271 12.693 8.918 0.000 0.000 0.000 3/28224 50.0 5.263 8.793 5.575 0.000 0.000 0.000 3/28224 60.0 3.828 6.672 3.977 0.000 0.000 0.000 3/28224 70.0 3.025 5.374 3.082 0.000 0.000 0.000 3/28224 80.0 2.520 4.511 2.526 0.000 0.000 0.000 3/28224 90.0 2.176 3.902 2.153 0.000 0.000 0.000 3/28224 100.0 1.926 3.451 1.887 0.000 0.000 0.000 3/28224 110.0 1.736 3.103 1.688 0.000 0.000 0.000 3/28224 120.0 1.585 2.827 1.533 0.000 0.000 0.000 3/28224 130.0 1.463 2.602 1.409 0.000 0.000 0.000 3/28224 140.0 1.362 2.415 1.307 0.000 0.000 0.000 3/28224 150.0 1.276 2.256 1.222 0.000 0.000 0.000 3/28224 160.0 1.202 2.119 1.149 0.000 0.000 0.000 3/28224 170.0 1.138 2.000 1.085 0.000 0.000 0.000 3/28224 180.0 1.082 1.895 1.029 0.000 0.000 0.000 3/28224 190.0 1.032 1.801 0.980 0.000 0.000 0.000 3/28224 200.0 0.988 1.718 0.936 0.000 0.000 0.000 3/28224 210.0 0.948 1.642 0.896 0.000 0.000 0.000 3/28224 220.0 0.912 1.574 0.860 0.000 0.000 0.000 3/28224 230.0 0.879 1.511 0.827 0.000 0.000 0.000 3/28224 240.0 0.848 1.454 0.796 0.000 0.000 0.000 3/28224 250.0 0.820 1.401 0.769 0.000 0.000 0.000 3/28224 260.0 0.795 1.353 0.743 0.000 0.000 0.000 3/28224 270.0 0.771 1.307 0.719 0.000 0.000 0.000 3/28224 280.0 0.748 1.265 0.696 0.000 0.000 0.000 3/28224 290.0 0.728 1.226 0.675 0.000 0.000 0.000 3/28224 300.0 0.708 1.189 0.656 0.000 0.000 0.000 3/28224 310.0 0.690 1.154 0.637 0.000 0.000 0.000 3/28224 320.0 0.672 1.122 0.620 0.000 0.000 0.000 3/28224 330.0 0.656 1.091 0.604 0.000 0.000 0.000 3/28224 340.0 0.640 1.062 0.588 0.000 0.000 0.000 3/28224 350.0 0.625 1.034 0.573 0.000 0.000 0.000 3/28224 360.0 0.611 1.008 0.559 0.000 0.000 0.000 3/28224 370.0 0.598 0.984 0.546 0.000 0.000 0.000 3/28224 380.0 0.585 0.960 0.533 0.000 0.000 0.000 3/28224 390.0 0.572 0.938 0.521 0.000 0.000 0.000 3/28224 400.0 0.561 0.916 0.510 0.000 0.000 0.000 3/28224 410.0 0.549 0.896 0.499 0.000 0.000 0.000 3/28224 420.0 0.538 0.876 0.488 0.000 0.000 0.000 3/28224 430.0 0.528 0.857 0.478 0.000 0.000 0.000 3/28224 440.0 0.518 0.839 0.468 0.000 0.000 0.000 3/28224 450.0 0.508 0.822 0.459 0.000 0.000 0.000 3/28224 460.0 0.499 0.806 0.450 0.000 0.000 0.000 3/28224 470.0 0.490 0.790 0.442 0.000 0.000 0.000 3/28224 480.0 0.481 0.775 0.433 0.000 0.000 0.000 3/28224 490.0 0.473 0.760 0.425 0.000 0.000 0.000 3/28224 500.0 0.465 0.746 0.418 0.000 0.000 0.000 3/28224 510.0 0.457 0.732 0.410 0.000 0.000 0.000 3/28224 520.0 0.449 0.719 0.403 0.000 0.000 0.000 3/28224 530.0 0.442 0.706 0.396 0.000 0.000 0.000 3/28224 540.0 0.435 0.694 0.389 0.000 0.000 0.000 3/28224 550.0 0.428 0.682 0.383 0.000 0.000 0.000 3/28224 560.0 0.421 0.671 0.377 0.000 0.000 0.000 3/28224 570.0 0.415 0.660 0.371 0.000 0.000 0.000 3/28224 580.0 0.409 0.649 0.365 0.000 0.000 0.000 3/28224 590.0 0.403 0.639 0.359 0.000 0.000 0.000 3/28224 600.0 0.397 0.628 0.353 0.000 0.000 0.000 3/28224 610.0 0.391 0.619 0.348 0.000 0.000 0.000 3/28224 620.0 0.385 0.609 0.343 0.000 0.000 0.000 3/28224 630.0 0.380 0.600 0.338 0.000 0.000 0.000 3/28224 640.0 0.374 0.591 0.333 0.000 0.000 0.000 3/28224 650.0 0.369 0.583 0.328 0.000 0.000 0.000 3/28224 660.0 0.364 0.574 0.323 0.000 0.000 0.000 3/28224 670.0 0.359 0.566 0.319 0.000 0.000 0.000 3/28224 680.0 0.355 0.558 0.315 0.000 0.000 0.000 3/28224 690.0 0.350 0.550 0.310 0.000 0.000 0.000 3/28224 700.0 0.345 0.543 0.306 0.000 0.000 0.000 3/28224 710.0 0.341 0.535 0.302 0.000 0.000 0.000 3/28224 720.0 0.337 0.528 0.298 0.000 0.000 0.000 3/28224 730.0 0.332 0.521 0.294 0.000 0.000 0.000 3/28224 740.0 0.328 0.515 0.290 0.000 0.000 0.000 3/28224 750.0 0.324 0.508 0.287 0.000 0.000 0.000 3/28224 760.0 0.320 0.502 0.283 0.000 0.000 0.000 3/28224 770.0 0.317 0.495 0.280 0.000 0.000 0.000 3/28224 780.0 0.313 0.489 0.276 0.000 0.000 0.000 3/28224 790.0 0.309 0.483 0.273 0.000 0.000 0.000 3/28224 800.0 0.306 0.477 0.270 0.000 0.000 0.000 3/28224 810.0 0.302 0.472 0.267 0.000 0.000 0.000 3/28224 820.0 0.299 0.466 0.264 0.000 0.000 0.000 3/28224 830.0 0.295 0.461 0.260 0.000 0.000 0.000 3/28224 840.0 0.292 0.455 0.258 0.000 0.000 0.000 3/28224 850.0 0.289 0.450 0.255 0.000 0.000 0.000 3/28224 860.0 0.286 0.445 0.252 0.000 0.000 0.000 3/28224 870.0 0.283 0.440 0.249 0.000 0.000 0.000 3/28224 880.0 0.280 0.435 0.246 0.000 0.000 0.000 3/28224 890.0 0.277 0.431 0.244 0.000 0.000 0.000 3/28224 900.0 0.274 0.426 0.241 0.000 0.000 0.000 3/28224 910.0 0.271 0.421 0.239 0.000 0.000 0.000 3/28224 920.0 0.268 0.417 0.236 0.000 0.000 0.000 3/28224 930.0 0.266 0.413 0.234 0.000 0.000 0.000 3/28224 940.0 0.263 0.408 0.231 0.000 0.000 0.000 3/28224 950.0 0.260 0.404 0.229 0.000 0.000 0.000 3/28224 960.0 0.258 0.400 0.227 0.000 0.000 0.000 3/28224 970.0 0.255 0.396 0.224 0.000 0.000 0.000 3/28224 980.0 0.253 0.392 0.222 0.000 0.000 0.000 3/28224 990.0 0.250 0.388 0.220 0.000 0.000 0.000 3/28224 1000.0 0.248 0.385 0.218 0.000 0.000 0.000 3/28224 Thermal conductivity related properties were written into "kappa-m677.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:48:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|