----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:09:34]------------------------- 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 3 1] Primitive matrix: [ 1. 0. -0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/m (11) Number of symmetry operations in supercell: 12 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 16.933532560125634 0.000000000000000 0.000000000000000 b 0.000000000000000 4.206754560000000 0.000000000000000 c -0.227074678461754 0.000000000000000 18.374697394855243 Atomic positions (fractional): *1 Se 0.11648996937128 0.25000000000000 0.77648957414986 78.960 2 Se 0.88351003062872 0.75000000000000 0.22351042585014 78.960 *3 Se 0.37649263706585 0.25000000000000 0.83290034839620 78.960 4 Se 0.62350736293415 0.75000000000000 0.16709965160380 78.960 *5 Se 0.56660900416268 0.25000000000000 0.98610228783707 78.960 6 Se 0.43339099583732 0.75000000000000 0.01389771216293 78.960 *7 Se 0.23354505072973 0.25000000000000 0.62810684838580 78.960 8 Se 0.76645494927027 0.75000000000000 0.37189315161420 78.960 *9 Se 0.60593718786955 0.25000000000000 0.73733791964160 78.960 10 Se 0.39406281213045 0.75000000000000 0.26266208035840 78.960 *11 Se 0.60408063964464 0.75000000000000 0.53655900523522 78.960 12 Se 0.39591936035536 0.25000000000000 0.46344099476478 78.960 *13 Se 0.85631427259283 0.25000000000000 0.73620952981589 78.960 14 Se 0.14368572740717 0.75000000000000 0.26379047018412 78.960 *15 Se 0.58027323695400 0.25000000000000 0.32163890515920 78.960 16 Se 0.41972676304600 0.75000000000000 0.67836109484080 78.960 *17 Se 0.80458692971441 0.25000000000000 0.56423812805236 78.960 18 Se 0.19541307028559 0.75000000000000 0.43576187194764 78.960 *19 Se 0.97649299240717 0.25000000000000 0.41228612098923 78.960 20 Se 0.02350700759283 0.75000000000000 0.58771387901077 78.960 *21 Se 0.19996825733201 0.75000000000000 0.94483699733989 78.960 22 Se 0.80003174266799 0.25000000000000 0.05516300266011 78.960 *23 Se 0.95832457589400 0.75000000000000 0.91101158187281 78.960 24 Se 0.04167542410600 0.25000000000000 0.08898841812719 78.960 *25 Se 0.71685213174247 0.75000000000000 0.86173551219706 78.960 26 Se 0.28314786825753 0.25000000000000 0.13826448780294 78.960 *27 Sr 0.98759780874163 0.75000000000000 0.74624522483430 87.620 28 Sr 0.01240219125837 0.25000000000000 0.25375477516570 87.620 *29 Sr 0.72835023536887 0.75000000000000 0.68075140624355 87.620 30 Sr 0.27164976463113 0.25000000000000 0.31924859375645 87.620 *31 Sr 0.51428148118221 0.75000000000000 0.84006656145383 87.620 32 Sr 0.48571851881779 0.25000000000000 0.15993343854617 87.620 *33 Sr 0.25648303460528 0.75000000000000 0.77033914649649 87.620 34 Sr 0.74351696539472 0.25000000000000 0.22966085350351 87.620 *35 Bi 0.32968353399608 0.25000000000000 0.97738987110207 208.980 36 Bi 0.67031646600392 0.75000000000000 0.02261012889793 208.980 *37 Bi 0.17393147594092 0.75000000000000 0.11765160001696 208.980 38 Bi 0.82606852405908 0.25000000000000 0.88234839998304 208.980 *39 Bi 0.91736063123326 0.75000000000000 0.07747998988674 208.980 40 Bi 0.08263936876674 0.25000000000000 0.92252001011326 208.980 *41 Bi 0.68786378213543 0.25000000000000 0.45403508618170 208.980 42 Bi 0.31213621786457 0.75000000000000 0.54596491381830 208.980 *43 Bi 0.49099282500808 0.75000000000000 0.38313018593935 208.980 44 Bi 0.50900717499192 0.25000000000000 0.61686981406065 208.980 *45 Bi 0.89291447877100 0.75000000000000 0.48345465570468 208.980 46 Bi 0.10708552122900 0.25000000000000 0.51654534429531 208.980 -------------------------------- unit cell --------------------------------- Lattice vectors: a 16.933532560125634 0.000000000000000 0.000000000000000 b 0.000000000000000 4.206754560000000 0.000000000000000 c -0.227074678461754 0.000000000000000 18.374697394855243 Atomic positions (fractional): *1 Se 0.11648996937128 0.25000000000000 0.77648957414986 78.960 > 1 2 Se 0.88351003062872 0.75000000000000 0.22351042585014 78.960 > 2 *3 Se 0.37649263706585 0.25000000000000 0.83290034839620 78.960 > 3 4 Se 0.62350736293415 0.75000000000000 0.16709965160380 78.960 > 4 *5 Se 0.56660900416268 0.25000000000000 0.98610228783707 78.960 > 5 6 Se 0.43339099583732 0.75000000000000 0.01389771216293 78.960 > 6 *7 Se 0.23354505072973 0.25000000000000 0.62810684838580 78.960 > 7 8 Se 0.76645494927027 0.75000000000000 0.37189315161420 78.960 > 8 *9 Se 0.60593718786955 0.25000000000000 0.73733791964160 78.960 > 9 10 Se 0.39406281213045 0.75000000000000 0.26266208035840 78.960 > 10 *11 Se 0.60408063964464 0.75000000000000 0.53655900523522 78.960 > 11 12 Se 0.39591936035536 0.25000000000000 0.46344099476478 78.960 > 12 *13 Se 0.85631427259283 0.25000000000000 0.73620952981589 78.960 > 13 14 Se 0.14368572740717 0.75000000000000 0.26379047018412 78.960 > 14 *15 Se 0.58027323695400 0.25000000000000 0.32163890515920 78.960 > 15 16 Se 0.41972676304600 0.75000000000000 0.67836109484080 78.960 > 16 *17 Se 0.80458692971441 0.25000000000000 0.56423812805236 78.960 > 17 18 Se 0.19541307028559 0.75000000000000 0.43576187194764 78.960 > 18 *19 Se 0.97649299240717 0.25000000000000 0.41228612098923 78.960 > 19 20 Se 0.02350700759283 0.75000000000000 0.58771387901077 78.960 > 20 *21 Se 0.19996825733201 0.75000000000000 0.94483699733989 78.960 > 21 22 Se 0.80003174266799 0.25000000000000 0.05516300266011 78.960 > 22 *23 Se 0.95832457589400 0.75000000000000 0.91101158187281 78.960 > 23 24 Se 0.04167542410600 0.25000000000000 0.08898841812719 78.960 > 24 *25 Se 0.71685213174247 0.75000000000000 0.86173551219706 78.960 > 25 26 Se 0.28314786825753 0.25000000000000 0.13826448780294 78.960 > 26 *27 Sr 0.98759780874163 0.75000000000000 0.74624522483430 87.620 > 27 28 Sr 0.01240219125837 0.25000000000000 0.25375477516570 87.620 > 28 *29 Sr 0.72835023536887 0.75000000000000 0.68075140624355 87.620 > 29 30 Sr 0.27164976463113 0.25000000000000 0.31924859375645 87.620 > 30 *31 Sr 0.51428148118221 0.75000000000000 0.84006656145383 87.620 > 31 32 Sr 0.48571851881779 0.25000000000000 0.15993343854617 87.620 > 32 *33 Sr 0.25648303460528 0.75000000000000 0.77033914649649 87.620 > 33 34 Sr 0.74351696539472 0.25000000000000 0.22966085350351 87.620 > 34 *35 Bi 0.32968353399608 0.25000000000000 0.97738987110207 208.980 > 35 36 Bi 0.67031646600392 0.75000000000000 0.02261012889793 208.980 > 36 *37 Bi 0.17393147594092 0.75000000000000 0.11765160001696 208.980 > 37 38 Bi 0.82606852405908 0.25000000000000 0.88234839998304 208.980 > 38 *39 Bi 0.91736063123326 0.75000000000000 0.07747998988674 208.980 > 39 40 Bi 0.08263936876674 0.25000000000000 0.92252001011326 208.980 > 40 *41 Bi 0.68786378213543 0.25000000000000 0.45403508618170 208.980 > 41 42 Bi 0.31213621786457 0.75000000000000 0.54596491381830 208.980 > 42 *43 Bi 0.49099282500808 0.75000000000000 0.38313018593935 208.980 > 43 44 Bi 0.50900717499192 0.25000000000000 0.61686981406065 208.980 > 44 *45 Bi 0.89291447877100 0.75000000000000 0.48345465570468 208.980 > 45 46 Bi 0.10708552122900 0.25000000000000 0.51654534429531 208.980 > 46 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.933532560125634 0.000000000000000 0.000000000000000 b 0.000000000000000 12.620263680000001 0.000000000000000 c -0.227074678461754 0.000000000000000 18.374697394855243 Atomic positions (fractional): *1 Se 0.11648996937128 0.08333333333333 0.77648957414986 78.960 > 1 2 Se 0.11648996937128 0.41666666666667 0.77648957414986 78.960 > 1 3 Se 0.11648996937128 0.75000000000000 0.77648957414986 78.960 > 1 4 Se 0.88351003062872 0.25000000000000 0.22351042585014 78.960 > 2 5 Se 0.88351003062872 0.58333333333333 0.22351042585014 78.960 > 2 6 Se 0.88351003062872 0.91666666666667 0.22351042585014 78.960 > 2 *7 Se 0.37649263706585 0.08333333333333 0.83290034839620 78.960 > 3 8 Se 0.37649263706585 0.41666666666667 0.83290034839620 78.960 > 3 9 Se 0.37649263706585 0.75000000000000 0.83290034839620 78.960 > 3 10 Se 0.62350736293415 0.25000000000000 0.16709965160380 78.960 > 4 11 Se 0.62350736293415 0.58333333333333 0.16709965160380 78.960 > 4 12 Se 0.62350736293415 0.91666666666667 0.16709965160380 78.960 > 4 *13 Se 0.56660900416268 0.08333333333333 0.98610228783707 78.960 > 5 14 Se 0.56660900416268 0.41666666666667 0.98610228783707 78.960 > 5 15 Se 0.56660900416268 0.75000000000000 0.98610228783707 78.960 > 5 16 Se 0.43339099583732 0.25000000000000 0.01389771216293 78.960 > 6 17 Se 0.43339099583732 0.58333333333333 0.01389771216293 78.960 > 6 18 Se 0.43339099583732 0.91666666666667 0.01389771216293 78.960 > 6 *19 Se 0.23354505072973 0.08333333333333 0.62810684838580 78.960 > 7 20 Se 0.23354505072973 0.41666666666667 0.62810684838580 78.960 > 7 21 Se 0.23354505072973 0.75000000000000 0.62810684838580 78.960 > 7 22 Se 0.76645494927027 0.25000000000000 0.37189315161420 78.960 > 8 23 Se 0.76645494927027 0.58333333333333 0.37189315161420 78.960 > 8 24 Se 0.76645494927027 0.91666666666667 0.37189315161420 78.960 > 8 *25 Se 0.60593718786955 0.08333333333333 0.73733791964160 78.960 > 9 26 Se 0.60593718786955 0.41666666666667 0.73733791964160 78.960 > 9 27 Se 0.60593718786955 0.75000000000000 0.73733791964160 78.960 > 9 28 Se 0.39406281213045 0.25000000000000 0.26266208035840 78.960 > 10 29 Se 0.39406281213045 0.58333333333333 0.26266208035840 78.960 > 10 30 Se 0.39406281213045 0.91666666666667 0.26266208035840 78.960 > 10 *31 Se 0.60408063964464 0.25000000000000 0.53655900523522 78.960 > 11 32 Se 0.60408063964464 0.58333333333333 0.53655900523522 78.960 > 11 33 Se 0.60408063964464 0.91666666666667 0.53655900523522 78.960 > 11 34 Se 0.39591936035536 0.08333333333333 0.46344099476478 78.960 > 12 35 Se 0.39591936035536 0.41666666666667 0.46344099476478 78.960 > 12 36 Se 0.39591936035536 0.75000000000000 0.46344099476478 78.960 > 12 *37 Se 0.85631427259283 0.08333333333333 0.73620952981589 78.960 > 13 38 Se 0.85631427259283 0.41666666666667 0.73620952981589 78.960 > 13 39 Se 0.85631427259283 0.75000000000000 0.73620952981589 78.960 > 13 40 Se 0.14368572740717 0.25000000000000 0.26379047018412 78.960 > 14 41 Se 0.14368572740717 0.58333333333333 0.26379047018412 78.960 > 14 42 Se 0.14368572740717 0.91666666666667 0.26379047018412 78.960 > 14 *43 Se 0.58027323695400 0.08333333333333 0.32163890515920 78.960 > 15 44 Se 0.58027323695400 0.41666666666667 0.32163890515920 78.960 > 15 45 Se 0.58027323695400 0.75000000000000 0.32163890515920 78.960 > 15 46 Se 0.41972676304600 0.25000000000000 0.67836109484080 78.960 > 16 47 Se 0.41972676304600 0.58333333333333 0.67836109484080 78.960 > 16 48 Se 0.41972676304600 0.91666666666667 0.67836109484080 78.960 > 16 *49 Se 0.80458692971441 0.08333333333333 0.56423812805236 78.960 > 17 50 Se 0.80458692971441 0.41666666666667 0.56423812805236 78.960 > 17 51 Se 0.80458692971441 0.75000000000000 0.56423812805236 78.960 > 17 52 Se 0.19541307028559 0.25000000000000 0.43576187194764 78.960 > 18 53 Se 0.19541307028559 0.58333333333333 0.43576187194764 78.960 > 18 54 Se 0.19541307028559 0.91666666666667 0.43576187194764 78.960 > 18 *55 Se 0.97649299240717 0.08333333333333 0.41228612098923 78.960 > 19 56 Se 0.97649299240717 0.41666666666667 0.41228612098923 78.960 > 19 57 Se 0.97649299240717 0.75000000000000 0.41228612098923 78.960 > 19 58 Se 0.02350700759283 0.25000000000000 0.58771387901077 78.960 > 20 59 Se 0.02350700759283 0.58333333333333 0.58771387901077 78.960 > 20 60 Se 0.02350700759283 0.91666666666667 0.58771387901077 78.960 > 20 *61 Se 0.19996825733201 0.25000000000000 0.94483699733989 78.960 > 21 62 Se 0.19996825733201 0.58333333333333 0.94483699733989 78.960 > 21 63 Se 0.19996825733201 0.91666666666667 0.94483699733989 78.960 > 21 64 Se 0.80003174266799 0.08333333333333 0.05516300266011 78.960 > 22 65 Se 0.80003174266799 0.41666666666667 0.05516300266011 78.960 > 22 66 Se 0.80003174266799 0.75000000000000 0.05516300266011 78.960 > 22 *67 Se 0.95832457589400 0.25000000000000 0.91101158187281 78.960 > 23 68 Se 0.95832457589400 0.58333333333333 0.91101158187281 78.960 > 23 69 Se 0.95832457589400 0.91666666666667 0.91101158187281 78.960 > 23 70 Se 0.04167542410600 0.08333333333333 0.08898841812719 78.960 > 24 71 Se 0.04167542410600 0.41666666666667 0.08898841812719 78.960 > 24 72 Se 0.04167542410600 0.75000000000000 0.08898841812719 78.960 > 24 *73 Se 0.71685213174247 0.25000000000000 0.86173551219706 78.960 > 25 74 Se 0.71685213174247 0.58333333333333 0.86173551219706 78.960 > 25 75 Se 0.71685213174247 0.91666666666667 0.86173551219706 78.960 > 25 76 Se 0.28314786825753 0.08333333333333 0.13826448780294 78.960 > 26 77 Se 0.28314786825753 0.41666666666667 0.13826448780294 78.960 > 26 78 Se 0.28314786825753 0.75000000000000 0.13826448780294 78.960 > 26 *79 Sr 0.98759780874163 0.25000000000000 0.74624522483430 87.620 > 27 80 Sr 0.98759780874163 0.58333333333333 0.74624522483430 87.620 > 27 81 Sr 0.98759780874163 0.91666666666667 0.74624522483430 87.620 > 27 82 Sr 0.01240219125837 0.08333333333333 0.25375477516570 87.620 > 28 83 Sr 0.01240219125837 0.41666666666667 0.25375477516570 87.620 > 28 84 Sr 0.01240219125837 0.75000000000000 0.25375477516570 87.620 > 28 *85 Sr 0.72835023536887 0.25000000000000 0.68075140624355 87.620 > 29 86 Sr 0.72835023536887 0.58333333333333 0.68075140624355 87.620 > 29 87 Sr 0.72835023536887 0.91666666666667 0.68075140624355 87.620 > 29 88 Sr 0.27164976463113 0.08333333333333 0.31924859375645 87.620 > 30 89 Sr 0.27164976463113 0.41666666666667 0.31924859375645 87.620 > 30 90 Sr 0.27164976463113 0.75000000000000 0.31924859375645 87.620 > 30 *91 Sr 0.51428148118221 0.25000000000000 0.84006656145383 87.620 > 31 92 Sr 0.51428148118221 0.58333333333333 0.84006656145383 87.620 > 31 93 Sr 0.51428148118221 0.91666666666667 0.84006656145383 87.620 > 31 94 Sr 0.48571851881779 0.08333333333333 0.15993343854617 87.620 > 32 95 Sr 0.48571851881779 0.41666666666667 0.15993343854617 87.620 > 32 96 Sr 0.48571851881779 0.75000000000000 0.15993343854617 87.620 > 32 *97 Sr 0.25648303460528 0.25000000000000 0.77033914649649 87.620 > 33 98 Sr 0.25648303460528 0.58333333333333 0.77033914649649 87.620 > 33 99 Sr 0.25648303460528 0.91666666666667 0.77033914649649 87.620 > 33 100 Sr 0.74351696539472 0.08333333333333 0.22966085350351 87.620 > 34 101 Sr 0.74351696539472 0.41666666666667 0.22966085350351 87.620 > 34 102 Sr 0.74351696539472 0.75000000000000 0.22966085350351 87.620 > 34 *103 Bi 0.32968353399608 0.08333333333333 0.97738987110207 208.980 > 35 104 Bi 0.32968353399608 0.41666666666667 0.97738987110207 208.980 > 35 105 Bi 0.32968353399608 0.75000000000000 0.97738987110207 208.980 > 35 106 Bi 0.67031646600392 0.25000000000000 0.02261012889793 208.980 > 36 107 Bi 0.67031646600392 0.58333333333333 0.02261012889793 208.980 > 36 108 Bi 0.67031646600392 0.91666666666667 0.02261012889793 208.980 > 36 *109 Bi 0.17393147594092 0.25000000000000 0.11765160001696 208.980 > 37 110 Bi 0.17393147594092 0.58333333333333 0.11765160001696 208.980 > 37 111 Bi 0.17393147594092 0.91666666666667 0.11765160001696 208.980 > 37 112 Bi 0.82606852405908 0.08333333333333 0.88234839998304 208.980 > 38 113 Bi 0.82606852405908 0.41666666666667 0.88234839998304 208.980 > 38 114 Bi 0.82606852405908 0.75000000000000 0.88234839998304 208.980 > 38 *115 Bi 0.91736063123326 0.25000000000000 0.07747998988674 208.980 > 39 116 Bi 0.91736063123326 0.58333333333333 0.07747998988674 208.980 > 39 117 Bi 0.91736063123326 0.91666666666667 0.07747998988674 208.980 > 39 118 Bi 0.08263936876674 0.08333333333333 0.92252001011326 208.980 > 40 119 Bi 0.08263936876674 0.41666666666667 0.92252001011326 208.980 > 40 120 Bi 0.08263936876674 0.75000000000000 0.92252001011326 208.980 > 40 *121 Bi 0.68786378213543 0.08333333333333 0.45403508618170 208.980 > 41 122 Bi 0.68786378213543 0.41666666666667 0.45403508618170 208.980 > 41 123 Bi 0.68786378213543 0.75000000000000 0.45403508618170 208.980 > 41 124 Bi 0.31213621786457 0.25000000000000 0.54596491381830 208.980 > 42 125 Bi 0.31213621786457 0.58333333333333 0.54596491381830 208.980 > 42 126 Bi 0.31213621786457 0.91666666666667 0.54596491381830 208.980 > 42 *127 Bi 0.49099282500808 0.25000000000000 0.38313018593935 208.980 > 43 128 Bi 0.49099282500808 0.58333333333333 0.38313018593935 208.980 > 43 129 Bi 0.49099282500808 0.91666666666667 0.38313018593935 208.980 > 43 130 Bi 0.50900717499192 0.08333333333333 0.61686981406065 208.980 > 44 131 Bi 0.50900717499192 0.41666666666667 0.61686981406065 208.980 > 44 132 Bi 0.50900717499192 0.75000000000000 0.61686981406065 208.980 > 44 *133 Bi 0.89291447877100 0.25000000000000 0.48345465570468 208.980 > 45 134 Bi 0.89291447877100 0.58333333333333 0.48345465570468 208.980 > 45 135 Bi 0.89291447877100 0.91666666666667 0.48345465570468 208.980 > 45 136 Bi 0.10708552122900 0.08333333333333 0.51654534429531 208.980 > 46 137 Bi 0.10708552122900 0.41666666666667 0.51654534429531 208.980 > 46 138 Bi 0.10708552122900 0.75000000000000 0.51654534429531 208.980 > 46 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.7018281 0.0000000 0.2767301 0.0000000 14.0738184 0.0000000 0.2767313 0.0000000 11.3634328 -------------------------- Born effective charges -------------------------- 1 Se -2.3305901 0.0000000 0.3755007 0.0000000 -2.2101367 0.0000000 0.1149699 0.0000000 -2.8564217 2 Se -2.3305901 0.0000000 0.3755007 0.0000000 -2.2101367 0.0000000 0.1149699 0.0000000 -2.8564217 3 Se -2.5882531 0.0000000 0.9908803 0.0000000 -2.3172570 0.0000000 0.8349277 0.0000000 -3.5498536 4 Se -2.5882531 0.0000000 0.9908803 0.0000000 -2.3172570 0.0000000 0.8349277 0.0000000 -3.5498536 5 Se -1.6294871 0.0000000 -0.9483199 0.0000000 -2.8145135 0.0000000 -0.3298001 0.0000000 -1.9398499 6 Se -1.6294871 0.0000000 -0.9483199 0.0000000 -2.8145135 0.0000000 -0.3298001 0.0000000 -1.9398499 7 Se -3.1783671 0.0000000 -0.6019525 0.0000000 -4.9876160 0.0000000 0.1567114 0.0000000 -2.5771490 8 Se -3.1783671 0.0000000 -0.6019525 0.0000000 -4.9876160 0.0000000 0.1567114 0.0000000 -2.5771490 9 Se -2.7102159 0.0000000 -0.8134025 0.0000000 -2.0903520 0.0000000 -0.8459932 0.0000000 -3.0493612 10 Se -2.7102159 0.0000000 -0.8134025 0.0000000 -2.0903520 0.0000000 -0.8459932 0.0000000 -3.0493612 11 Se -3.2556801 0.0000000 0.8272350 0.0000000 -5.4525223 0.0000000 0.7407588 0.0000000 -3.0067479 12 Se -3.2556801 0.0000000 0.8272350 0.0000000 -5.4525223 0.0000000 0.7407588 0.0000000 -3.0067479 13 Se -2.3078470 0.0000000 -0.1993888 0.0000000 -2.2076357 0.0000000 0.2088039 0.0000000 -2.8492815 14 Se -2.3078470 0.0000000 -0.1993888 0.0000000 -2.2076357 0.0000000 0.2088039 0.0000000 -2.8492815 15 Se -3.6936723 0.0000000 -0.4606535 0.0000000 -3.7814983 0.0000000 -0.3097980 0.0000000 -2.4466372 16 Se -3.6936723 0.0000000 -0.4606535 0.0000000 -3.7814983 0.0000000 -0.3097980 0.0000000 -2.4466372 17 Se -3.5777320 0.0000000 0.0300652 0.0000000 -3.9620336 0.0000000 -0.1312482 0.0000000 -2.1959966 18 Se -3.5777320 0.0000000 0.0300652 0.0000000 -3.9620336 0.0000000 -0.1312482 0.0000000 -2.1959966 19 Se -3.7286002 0.0000000 -0.2179417 0.0000000 -3.9030127 0.0000000 0.1871186 0.0000000 -2.2488416 20 Se -3.7286002 0.0000000 -0.2179417 0.0000000 -3.9030127 0.0000000 0.1871186 0.0000000 -2.2488416 21 Se -3.9290760 0.0000000 -0.2520191 0.0000000 -4.2732482 0.0000000 -0.4178976 0.0000000 -2.4254802 22 Se -3.9290760 0.0000000 -0.2520191 0.0000000 -4.2732482 0.0000000 -0.4178976 0.0000000 -2.4254802 23 Se -4.3570946 0.0000000 0.0340067 0.0000000 -4.5351829 0.0000000 -0.3007942 0.0000000 -2.6265714 24 Se -4.3570946 0.0000000 0.0340067 0.0000000 -4.5351829 0.0000000 -0.3007942 0.0000000 -2.6265714 25 Se -3.1335839 0.0000000 0.6877504 0.0000000 -3.5806904 0.0000000 0.1941135 0.0000000 -2.2542470 26 Se -3.1335839 0.0000000 0.6877504 0.0000000 -3.5806904 0.0000000 0.1941135 0.0000000 -2.2542470 27 Sr 2.0869533 0.0000000 0.0201529 0.0000000 1.9328041 0.0000000 -0.2000094 0.0000000 2.8723765 28 Sr 2.0869533 0.0000000 0.0201529 0.0000000 1.9328041 0.0000000 -0.2000094 0.0000000 2.8723765 29 Sr 2.4495013 0.0000000 0.1544299 0.0000000 2.3712407 0.0000000 0.8422303 0.0000000 3.4107064 30 Sr 2.4495013 0.0000000 0.1544299 0.0000000 2.3712407 0.0000000 0.8422303 0.0000000 3.4107064 31 Sr 3.2010019 0.0000000 0.1989854 0.0000000 2.2017702 0.0000000 -0.1982484 0.0000000 3.6257678 32 Sr 3.2010019 0.0000000 0.1989854 0.0000000 2.2017702 0.0000000 -0.1982484 0.0000000 3.6257678 33 Sr 2.7243609 0.0000000 -0.6544163 0.0000000 2.3378830 0.0000000 -0.8156785 0.0000000 3.8199014 34 Sr 2.7243609 0.0000000 -0.6544163 0.0000000 2.3378830 0.0000000 -0.8156785 0.0000000 3.8199014 35 Bi 4.6706029 0.0000000 -0.9388691 0.0000000 5.2839206 0.0000000 -0.8658909 0.0000000 4.5881933 36 Bi 4.6706029 0.0000000 -0.9388691 0.0000000 5.2839206 0.0000000 -0.8658909 0.0000000 4.5881933 37 Bi 4.1978369 0.0000000 0.5680770 0.0000000 5.8578483 0.0000000 -0.0190240 0.0000000 3.7093468 38 Bi 4.1978369 0.0000000 0.5680770 0.0000000 5.8578483 0.0000000 -0.0190240 0.0000000 3.7093468 39 Bi 5.4965355 0.0000000 -0.6307595 0.0000000 6.8528038 0.0000000 0.4097936 0.0000000 3.7831721 40 Bi 5.4965355 0.0000000 -0.6307595 0.0000000 6.8528038 0.0000000 0.4097936 0.0000000 3.7831721 41 Bi 5.2491271 0.0000000 1.0301690 0.0000000 6.8911287 0.0000000 0.4768339 0.0000000 3.1610881 42 Bi 5.2491271 0.0000000 1.0301690 0.0000000 6.8911287 0.0000000 0.4768339 0.0000000 3.1610881 43 Bi 3.8242899 0.0000000 -0.1492191 0.0000000 6.2898357 0.0000000 0.1774130 0.0000000 3.4584916 44 Bi 3.8242899 0.0000000 -0.1492191 0.0000000 6.2898357 0.0000000 0.1774130 0.0000000 3.4584916 45 Bi 6.5199897 0.0000000 0.9496897 0.0000000 6.0964640 0.0000000 0.0907079 0.0000000 1.5973948 46 Bi 6.5199897 0.0000000 0.9496897 0.0000000 6.0964640 0.0000000 0.0907079 0.0000000 1.5973948 ---------------------------------------------------------------------------- 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: 414/414 Permutation basis: 28911/28911 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 7544 Number of blocks in projector: 7544 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: 2116 Use submatrix version of eigh solver. (1) Block: 500 / 2116 (2) Block: 250 / 500 (2) 205 eigenvectors found. (2) Block: 500 / 500 (2) 209 eigenvectors found. (2) Complementary block size: 86 (2) Compute compressed projector. (2) Use standard solver. (2) 41 eigenvectors found. (1) 455 eigenvectors found. (1) Block: 1000 / 2116 (2) Block: 250 / 500 (2) 217 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 467 eigenvectors found. (1) Block: 1500 / 2116 (2) Block: 250 / 500 (2) 205 eigenvectors found. (2) Block: 500 / 500 (2) 209 eigenvectors found. (2) Complementary block size: 86 (2) Compute compressed projector. (2) Use standard solver. (2) 41 eigenvectors found. (1) 455 eigenvectors found. (1) Block: 2000 / 2116 (2) Block: 250 / 500 (2) 215 eigenvectors found. (2) Block: 500 / 500 (2) 223 eigenvectors found. (2) Complementary block size: 62 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 465 eigenvectors found. (1) Block: 2116 / 2116 (1) 101 eigenvectors found. (1) Complementary block size: 173 (1) Compute compressed projector. (1) Use standard solver. (1) 128 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1104 Use submatrix version of eigh solver. (1) Block: 500 / 1104 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 41 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1000 / 1104 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1104 / 1104 (1) 81 eigenvectors found. (1) Complementary block size: 69 (1) Compute compressed projector. (1) Use standard solver. (1) 46 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1104 Use submatrix version of eigh solver. (1) Block: 500 / 1104 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 41 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1000 / 1104 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1104 / 1104 (1) 81 eigenvectors found. (1) Complementary block size: 69 (1) Compute compressed projector. (1) Use standard solver. (1) 46 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 1104 Use submatrix version of eigh solver. (1) Block: 500 / 1104 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 41 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1000 / 1104 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1104 / 1104 (1) 81 eigenvectors found. (1) Complementary block size: 69 (1) Compute compressed projector. (1) Use standard solver. (1) 46 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1058 Use submatrix version of eigh solver. (1) Block: 500 / 1058 (2) Block: 250 / 500 (2) 250 eigenvectors found. (2) Block: 500 / 500 (2) 250 eigenvectors found. (1) 500 eigenvectors found. (1) Block: 1058 / 1058 (2) Block: 250 / 558 (2) 250 eigenvectors found. (2) Block: 500 / 558 (2) 250 eigenvectors found. (2) Block: 558 / 558 (2) 58 eigenvectors found. (1) 558 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1058 Use submatrix version of eigh solver. (1) Block: 500 / 1058 (2) Block: 250 / 500 (2) 250 eigenvectors found. (2) Block: 500 / 500 (2) 250 eigenvectors found. (1) 500 eigenvectors found. (1) Block: 1058 / 1058 (2) Block: 250 / 558 (2) 250 eigenvectors found. (2) Block: 500 / 558 (2) 250 eigenvectors found. (2) Block: 558 / 558 (2) 58 eigenvectors found. (1) 558 eigenvectors found. Tree of FC basis block matrices: - (7544, 7430), data: False |-- (1058, 1058), data: False |-- (558, 558), data: False |-- (58, 58), data: True |-- (250, 250), data: True |-- (250, 250), data: True |-- (500, 500), data: False |-- (250, 250), data: True |-- (250, 250), data: True |-- (1058, 1058), data: False |-- (558, 558), data: False |-- (58, 58), data: True |-- (250, 250), data: True |-- (250, 250), data: True |-- (500, 500), data: False |-- (250, 250), data: True |-- (250, 250), data: True |-- (1104, 1081), data: False |-- (1104, 46), data: (1104, 69) @ (69, 46) |-- (104, 81), data: True |-- (500, 477), data: False |-- (500, 19), data: (500, 42) @ (42, 19) |-- (250, 231), data: True |-- (250, 227), data: True |-- (500, 477), data: False |-- (500, 18), data: (500, 41) @ (41, 18) |-- (250, 232), data: True |-- (250, 227), data: True |-- (1104, 1081), data: False |-- (1104, 46), data: (1104, 69) @ (69, 46) |-- (104, 81), data: True |-- (500, 477), data: False |-- (500, 19), data: (500, 42) @ (42, 19) |-- (250, 231), data: True |-- (250, 227), data: True |-- (500, 477), data: False |-- (500, 18), data: (500, 41) @ (41, 18) |-- (250, 232), data: True |-- (250, 227), data: True |-- (1104, 1081), data: False |-- (1104, 46), data: (1104, 69) @ (69, 46) |-- (104, 81), data: True |-- (500, 477), data: False |-- (500, 19), data: (500, 42) @ (42, 19) |-- (250, 231), data: True |-- (250, 227), data: True |-- (500, 477), data: False |-- (500, 18), data: (500, 41) @ (41, 18) |-- (250, 232), data: True |-- (250, 227), data: True |-- (2116, 2071), data: False |-- (2116, 128), data: (2116, 173) @ (173, 128) |-- (116, 101), data: True |-- (500, 465), data: False |-- (500, 27), data: (500, 62) @ (62, 27) |-- (250, 223), data: True |-- (250, 215), data: True |-- (500, 455), data: False |-- (500, 41), data: (500, 86) @ (86, 41) |-- (250, 209), data: True |-- (250, 205), data: True |-- (500, 467), data: False |-- (500, 25), data: (500, 58) @ (58, 25) |-- (250, 225), data: True |-- (250, 217), data: True |-- (500, 455), data: False |-- (500, 41), data: (500, 86) @ (86, 41) |-- (250, 209), data: True |-- (250, 205), data: True ----- Solver_atoms: 1 -- 138 / 138 Time (Solver_compr_matrix_reshape): 0.010 Solver_block: 100 / 1440 - Time: 3.368 Solver_block: 200 / 1440 - Time: 3.297 Solver_block: 300 / 1440 - Time: 3.307 Solver_block: 400 / 1440 - Time: 3.280 Solver_block: 500 / 1440 - Time: 3.398 Solver_block: 600 / 1440 - Time: 3.237 Solver_block: 700 / 1440 - Time: 3.300 Solver_block: 800 / 1440 - Time: 3.201 Solver_block: 900 / 1440 - Time: 3.338 Solver_block: 1000 / 1440 - Time: 3.313 Solver_block: 1100 / 1440 - Time: 3.227 Solver_block: 1200 / 1440 - Time: 3.307 Solver_block: 1300 / 1440 - Time: 3.392 Solver_block: 1400 / 1440 - Time: 3.432 Solver_block: 1440 / 1440 - Time: 1.538 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 49.154 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 414/414 Permutation basis: 28911/28911 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 7544 Number of blocks in projector: 7544 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: 2116 Use submatrix version of eigh solver. (1) Block: 500 / 2116 (2) Block: 250 / 500 (2) 205 eigenvectors found. (2) Block: 500 / 500 (2) 209 eigenvectors found. (2) Complementary block size: 86 (2) Compute compressed projector. (2) Use standard solver. (2) 41 eigenvectors found. (1) 455 eigenvectors found. (1) Block: 1000 / 2116 (2) Block: 250 / 500 (2) 217 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 467 eigenvectors found. (1) Block: 1500 / 2116 (2) Block: 250 / 500 (2) 205 eigenvectors found. (2) Block: 500 / 500 (2) 209 eigenvectors found. (2) Complementary block size: 86 (2) Compute compressed projector. (2) Use standard solver. (2) 41 eigenvectors found. (1) 455 eigenvectors found. (1) Block: 2000 / 2116 (2) Block: 250 / 500 (2) 215 eigenvectors found. (2) Block: 500 / 500 (2) 223 eigenvectors found. (2) Complementary block size: 62 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 465 eigenvectors found. (1) Block: 2116 / 2116 (1) 101 eigenvectors found. (1) Complementary block size: 173 (1) Compute compressed projector. (1) Use standard solver. (1) 128 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1104 Use submatrix version of eigh solver. (1) Block: 500 / 1104 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 41 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1000 / 1104 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1104 / 1104 (1) 81 eigenvectors found. (1) Complementary block size: 69 (1) Compute compressed projector. (1) Use standard solver. (1) 46 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1104 Use submatrix version of eigh solver. (1) Block: 500 / 1104 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 41 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1000 / 1104 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1104 / 1104 (1) 81 eigenvectors found. (1) Complementary block size: 69 (1) Compute compressed projector. (1) Use standard solver. (1) 46 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 1104 Use submatrix version of eigh solver. (1) Block: 500 / 1104 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 41 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1000 / 1104 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1104 / 1104 (1) 81 eigenvectors found. (1) Complementary block size: 69 (1) Compute compressed projector. (1) Use standard solver. (1) 46 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1058 Use submatrix version of eigh solver. (1) Block: 500 / 1058 (2) Block: 250 / 500 (2) 250 eigenvectors found. (2) Block: 500 / 500 (2) 250 eigenvectors found. (1) 500 eigenvectors found. (1) Block: 1058 / 1058 (2) Block: 250 / 558 (2) 250 eigenvectors found. (2) Block: 500 / 558 (2) 250 eigenvectors found. (2) Block: 558 / 558 (2) 58 eigenvectors found. (1) 558 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1058 Use submatrix version of eigh solver. (1) Block: 500 / 1058 (2) Block: 250 / 500 (2) 250 eigenvectors found. (2) Block: 500 / 500 (2) 250 eigenvectors found. (1) 500 eigenvectors found. (1) Block: 1058 / 1058 (2) Block: 250 / 558 (2) 250 eigenvectors found. (2) Block: 500 / 558 (2) 250 eigenvectors found. (2) Block: 558 / 558 (2) 58 eigenvectors found. (1) 558 eigenvectors found. Tree of FC basis block matrices: - (7544, 7430), data: False |-- (1058, 1058), data: False |-- (558, 558), data: False |-- (58, 58), data: True |-- (250, 250), data: True |-- (250, 250), data: True |-- (500, 500), data: False |-- (250, 250), data: True |-- (250, 250), data: True |-- (1058, 1058), data: False |-- (558, 558), data: False |-- (58, 58), data: True |-- (250, 250), data: True |-- (250, 250), data: True |-- (500, 500), data: False |-- (250, 250), data: True |-- (250, 250), data: True |-- (1104, 1081), data: False |-- (1104, 46), data: (1104, 69) @ (69, 46) |-- (104, 81), data: True |-- (500, 477), data: False |-- (500, 19), data: (500, 42) @ (42, 19) |-- (250, 231), data: True |-- (250, 227), data: True |-- (500, 477), data: False |-- (500, 18), data: (500, 41) @ (41, 18) |-- (250, 232), data: True |-- (250, 227), data: True |-- (1104, 1081), data: False |-- (1104, 46), data: (1104, 69) @ (69, 46) |-- (104, 81), data: True |-- (500, 477), data: False |-- (500, 19), data: (500, 42) @ (42, 19) |-- (250, 231), data: True |-- (250, 227), data: True |-- (500, 477), data: False |-- (500, 18), data: (500, 41) @ (41, 18) |-- (250, 232), data: True |-- (250, 227), data: True |-- (1104, 1081), data: False |-- (1104, 46), data: (1104, 69) @ (69, 46) |-- (104, 81), data: True |-- (500, 477), data: False |-- (500, 19), data: (500, 42) @ (42, 19) |-- (250, 231), data: True |-- (250, 227), data: True |-- (500, 477), data: False |-- (500, 18), data: (500, 41) @ (41, 18) |-- (250, 232), data: True |-- (250, 227), data: True |-- (2116, 2071), data: False |-- (2116, 128), data: (2116, 173) @ (173, 128) |-- (116, 101), data: True |-- (500, 465), data: False |-- (500, 27), data: (500, 62) @ (62, 27) |-- (250, 223), data: True |-- (250, 215), data: True |-- (500, 455), data: False |-- (500, 41), data: (500, 86) @ (86, 41) |-- (250, 209), data: True |-- (250, 205), data: True |-- (500, 467), data: False |-- (500, 25), data: (500, 58) @ (58, 25) |-- (250, 225), data: True |-- (250, 217), data: True |-- (500, 455), data: False |-- (500, 41), data: (500, 86) @ (86, 41) |-- (250, 209), data: True |-- (250, 205), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:11:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:11:50]------------------------- 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 3 1] Primitive matrix: [ 1. 0. -0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/m (11) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 16.933532560125634 0.000000000000000 0.000000000000000 b 0.000000000000000 4.206754560000000 0.000000000000000 c -0.227074678461754 0.000000000000000 18.374697394855243 Atomic positions (fractional): 1 Se 0.11648996937128 0.25000000000000 0.77648957414986 78.960 2 Se 0.88351003062872 0.75000000000000 0.22351042585014 78.960 3 Se 0.37649263706585 0.25000000000000 0.83290034839620 78.960 4 Se 0.62350736293415 0.75000000000000 0.16709965160380 78.960 5 Se 0.56660900416268 0.25000000000000 0.98610228783707 78.960 6 Se 0.43339099583732 0.75000000000000 0.01389771216293 78.960 7 Se 0.23354505072973 0.25000000000000 0.62810684838580 78.960 8 Se 0.76645494927027 0.75000000000000 0.37189315161420 78.960 9 Se 0.60593718786955 0.25000000000000 0.73733791964160 78.960 10 Se 0.39406281213045 0.75000000000000 0.26266208035840 78.960 11 Se 0.60408063964464 0.75000000000000 0.53655900523522 78.960 12 Se 0.39591936035536 0.25000000000000 0.46344099476478 78.960 13 Se 0.85631427259283 0.25000000000000 0.73620952981589 78.960 14 Se 0.14368572740717 0.75000000000000 0.26379047018412 78.960 15 Se 0.58027323695400 0.25000000000000 0.32163890515920 78.960 16 Se 0.41972676304600 0.75000000000000 0.67836109484080 78.960 17 Se 0.80458692971441 0.25000000000000 0.56423812805236 78.960 18 Se 0.19541307028559 0.75000000000000 0.43576187194764 78.960 19 Se 0.97649299240717 0.25000000000000 0.41228612098923 78.960 20 Se 0.02350700759283 0.75000000000000 0.58771387901077 78.960 21 Se 0.19996825733201 0.75000000000000 0.94483699733989 78.960 22 Se 0.80003174266799 0.25000000000000 0.05516300266011 78.960 23 Se 0.95832457589400 0.75000000000000 0.91101158187281 78.960 24 Se 0.04167542410600 0.25000000000000 0.08898841812719 78.960 25 Se 0.71685213174247 0.75000000000000 0.86173551219706 78.960 26 Se 0.28314786825753 0.25000000000000 0.13826448780294 78.960 27 Sr 0.98759780874163 0.75000000000000 0.74624522483430 87.620 28 Sr 0.01240219125837 0.25000000000000 0.25375477516570 87.620 29 Sr 0.72835023536887 0.75000000000000 0.68075140624355 87.620 30 Sr 0.27164976463113 0.25000000000000 0.31924859375645 87.620 31 Sr 0.51428148118221 0.75000000000000 0.84006656145383 87.620 32 Sr 0.48571851881779 0.25000000000000 0.15993343854617 87.620 33 Sr 0.25648303460528 0.75000000000000 0.77033914649649 87.620 34 Sr 0.74351696539472 0.25000000000000 0.22966085350351 87.620 35 Bi 0.32968353399608 0.25000000000000 0.97738987110207 208.980 36 Bi 0.67031646600392 0.75000000000000 0.02261012889793 208.980 37 Bi 0.17393147594092 0.75000000000000 0.11765160001696 208.980 38 Bi 0.82606852405908 0.25000000000000 0.88234839998304 208.980 39 Bi 0.91736063123326 0.75000000000000 0.07747998988674 208.980 40 Bi 0.08263936876674 0.25000000000000 0.92252001011326 208.980 41 Bi 0.68786378213543 0.25000000000000 0.45403508618170 208.980 42 Bi 0.31213621786457 0.75000000000000 0.54596491381830 208.980 43 Bi 0.49099282500808 0.75000000000000 0.38313018593935 208.980 44 Bi 0.50900717499192 0.25000000000000 0.61686981406065 208.980 45 Bi 0.89291447877100 0.75000000000000 0.48345465570468 208.980 46 Bi 0.10708552122900 0.25000000000000 0.51654534429531 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.933532560125634 0.000000000000000 0.000000000000000 b 0.000000000000000 12.620263680000001 0.000000000000000 c -0.227074678461754 0.000000000000000 18.374697394855243 Atomic positions (fractional): 1 Se 0.11648996937128 0.08333333333333 0.77648957414986 78.960 > 1 2 Se 0.11648996937128 0.41666666666667 0.77648957414986 78.960 > 1 3 Se 0.11648996937128 0.75000000000000 0.77648957414986 78.960 > 1 4 Se 0.88351003062872 0.25000000000000 0.22351042585014 78.960 > 4 5 Se 0.88351003062872 0.58333333333333 0.22351042585014 78.960 > 4 6 Se 0.88351003062872 0.91666666666667 0.22351042585014 78.960 > 4 7 Se 0.37649263706585 0.08333333333333 0.83290034839620 78.960 > 7 8 Se 0.37649263706585 0.41666666666667 0.83290034839620 78.960 > 7 9 Se 0.37649263706585 0.75000000000000 0.83290034839620 78.960 > 7 10 Se 0.62350736293415 0.25000000000000 0.16709965160380 78.960 > 10 11 Se 0.62350736293415 0.58333333333333 0.16709965160380 78.960 > 10 12 Se 0.62350736293415 0.91666666666667 0.16709965160380 78.960 > 10 13 Se 0.56660900416268 0.08333333333333 0.98610228783707 78.960 > 13 14 Se 0.56660900416268 0.41666666666667 0.98610228783707 78.960 > 13 15 Se 0.56660900416268 0.75000000000000 0.98610228783707 78.960 > 13 16 Se 0.43339099583732 0.25000000000000 0.01389771216293 78.960 > 16 17 Se 0.43339099583732 0.58333333333333 0.01389771216293 78.960 > 16 18 Se 0.43339099583732 0.91666666666667 0.01389771216293 78.960 > 16 19 Se 0.23354505072973 0.08333333333333 0.62810684838580 78.960 > 19 20 Se 0.23354505072973 0.41666666666667 0.62810684838580 78.960 > 19 21 Se 0.23354505072973 0.75000000000000 0.62810684838580 78.960 > 19 22 Se 0.76645494927027 0.25000000000000 0.37189315161420 78.960 > 22 23 Se 0.76645494927027 0.58333333333333 0.37189315161420 78.960 > 22 24 Se 0.76645494927027 0.91666666666667 0.37189315161420 78.960 > 22 25 Se 0.60593718786955 0.08333333333333 0.73733791964160 78.960 > 25 26 Se 0.60593718786955 0.41666666666667 0.73733791964160 78.960 > 25 27 Se 0.60593718786955 0.75000000000000 0.73733791964160 78.960 > 25 28 Se 0.39406281213045 0.25000000000000 0.26266208035840 78.960 > 28 29 Se 0.39406281213045 0.58333333333333 0.26266208035840 78.960 > 28 30 Se 0.39406281213045 0.91666666666667 0.26266208035840 78.960 > 28 31 Se 0.60408063964464 0.25000000000000 0.53655900523522 78.960 > 31 32 Se 0.60408063964464 0.58333333333333 0.53655900523522 78.960 > 31 33 Se 0.60408063964464 0.91666666666667 0.53655900523522 78.960 > 31 34 Se 0.39591936035536 0.08333333333333 0.46344099476478 78.960 > 34 35 Se 0.39591936035536 0.41666666666667 0.46344099476478 78.960 > 34 36 Se 0.39591936035536 0.75000000000000 0.46344099476478 78.960 > 34 37 Se 0.85631427259283 0.08333333333333 0.73620952981589 78.960 > 37 38 Se 0.85631427259283 0.41666666666667 0.73620952981589 78.960 > 37 39 Se 0.85631427259283 0.75000000000000 0.73620952981589 78.960 > 37 40 Se 0.14368572740717 0.25000000000000 0.26379047018412 78.960 > 40 41 Se 0.14368572740717 0.58333333333333 0.26379047018412 78.960 > 40 42 Se 0.14368572740717 0.91666666666667 0.26379047018412 78.960 > 40 43 Se 0.58027323695400 0.08333333333333 0.32163890515920 78.960 > 43 44 Se 0.58027323695400 0.41666666666667 0.32163890515920 78.960 > 43 45 Se 0.58027323695400 0.75000000000000 0.32163890515920 78.960 > 43 46 Se 0.41972676304600 0.25000000000000 0.67836109484080 78.960 > 46 47 Se 0.41972676304600 0.58333333333333 0.67836109484080 78.960 > 46 48 Se 0.41972676304600 0.91666666666667 0.67836109484080 78.960 > 46 49 Se 0.80458692971441 0.08333333333333 0.56423812805236 78.960 > 49 50 Se 0.80458692971441 0.41666666666667 0.56423812805236 78.960 > 49 51 Se 0.80458692971441 0.75000000000000 0.56423812805236 78.960 > 49 52 Se 0.19541307028559 0.25000000000000 0.43576187194764 78.960 > 52 53 Se 0.19541307028559 0.58333333333333 0.43576187194764 78.960 > 52 54 Se 0.19541307028559 0.91666666666667 0.43576187194764 78.960 > 52 55 Se 0.97649299240717 0.08333333333333 0.41228612098923 78.960 > 55 56 Se 0.97649299240717 0.41666666666667 0.41228612098923 78.960 > 55 57 Se 0.97649299240717 0.75000000000000 0.41228612098923 78.960 > 55 58 Se 0.02350700759283 0.25000000000000 0.58771387901077 78.960 > 58 59 Se 0.02350700759283 0.58333333333333 0.58771387901077 78.960 > 58 60 Se 0.02350700759283 0.91666666666667 0.58771387901077 78.960 > 58 61 Se 0.19996825733201 0.25000000000000 0.94483699733989 78.960 > 61 62 Se 0.19996825733201 0.58333333333333 0.94483699733989 78.960 > 61 63 Se 0.19996825733201 0.91666666666667 0.94483699733989 78.960 > 61 64 Se 0.80003174266799 0.08333333333333 0.05516300266011 78.960 > 64 65 Se 0.80003174266799 0.41666666666667 0.05516300266011 78.960 > 64 66 Se 0.80003174266799 0.75000000000000 0.05516300266011 78.960 > 64 67 Se 0.95832457589400 0.25000000000000 0.91101158187281 78.960 > 67 68 Se 0.95832457589400 0.58333333333333 0.91101158187281 78.960 > 67 69 Se 0.95832457589400 0.91666666666667 0.91101158187281 78.960 > 67 70 Se 0.04167542410600 0.08333333333333 0.08898841812719 78.960 > 70 71 Se 0.04167542410600 0.41666666666667 0.08898841812719 78.960 > 70 72 Se 0.04167542410600 0.75000000000000 0.08898841812719 78.960 > 70 73 Se 0.71685213174247 0.25000000000000 0.86173551219706 78.960 > 73 74 Se 0.71685213174247 0.58333333333333 0.86173551219706 78.960 > 73 75 Se 0.71685213174247 0.91666666666667 0.86173551219706 78.960 > 73 76 Se 0.28314786825753 0.08333333333333 0.13826448780294 78.960 > 76 77 Se 0.28314786825753 0.41666666666667 0.13826448780294 78.960 > 76 78 Se 0.28314786825753 0.75000000000000 0.13826448780294 78.960 > 76 79 Sr 0.98759780874163 0.25000000000000 0.74624522483430 87.620 > 79 80 Sr 0.98759780874163 0.58333333333333 0.74624522483430 87.620 > 79 81 Sr 0.98759780874163 0.91666666666667 0.74624522483430 87.620 > 79 82 Sr 0.01240219125837 0.08333333333333 0.25375477516570 87.620 > 82 83 Sr 0.01240219125837 0.41666666666667 0.25375477516570 87.620 > 82 84 Sr 0.01240219125837 0.75000000000000 0.25375477516570 87.620 > 82 85 Sr 0.72835023536887 0.25000000000000 0.68075140624355 87.620 > 85 86 Sr 0.72835023536887 0.58333333333333 0.68075140624355 87.620 > 85 87 Sr 0.72835023536887 0.91666666666667 0.68075140624355 87.620 > 85 88 Sr 0.27164976463113 0.08333333333333 0.31924859375645 87.620 > 88 89 Sr 0.27164976463113 0.41666666666667 0.31924859375645 87.620 > 88 90 Sr 0.27164976463113 0.75000000000000 0.31924859375645 87.620 > 88 91 Sr 0.51428148118221 0.25000000000000 0.84006656145383 87.620 > 91 92 Sr 0.51428148118221 0.58333333333333 0.84006656145383 87.620 > 91 93 Sr 0.51428148118221 0.91666666666667 0.84006656145383 87.620 > 91 94 Sr 0.48571851881779 0.08333333333333 0.15993343854617 87.620 > 94 95 Sr 0.48571851881779 0.41666666666667 0.15993343854617 87.620 > 94 96 Sr 0.48571851881779 0.75000000000000 0.15993343854617 87.620 > 94 97 Sr 0.25648303460528 0.25000000000000 0.77033914649649 87.620 > 97 98 Sr 0.25648303460528 0.58333333333333 0.77033914649649 87.620 > 97 99 Sr 0.25648303460528 0.91666666666667 0.77033914649649 87.620 > 97 100 Sr 0.74351696539472 0.08333333333333 0.22966085350351 87.620 > 100 101 Sr 0.74351696539472 0.41666666666667 0.22966085350351 87.620 > 100 102 Sr 0.74351696539472 0.75000000000000 0.22966085350351 87.620 > 100 103 Bi 0.32968353399608 0.08333333333333 0.97738987110207 208.980 > 103 104 Bi 0.32968353399608 0.41666666666667 0.97738987110207 208.980 > 103 105 Bi 0.32968353399608 0.75000000000000 0.97738987110207 208.980 > 103 106 Bi 0.67031646600392 0.25000000000000 0.02261012889793 208.980 > 106 107 Bi 0.67031646600392 0.58333333333333 0.02261012889793 208.980 > 106 108 Bi 0.67031646600392 0.91666666666667 0.02261012889793 208.980 > 106 109 Bi 0.17393147594092 0.25000000000000 0.11765160001696 208.980 > 109 110 Bi 0.17393147594092 0.58333333333333 0.11765160001696 208.980 > 109 111 Bi 0.17393147594092 0.91666666666667 0.11765160001696 208.980 > 109 112 Bi 0.82606852405908 0.08333333333333 0.88234839998304 208.980 > 112 113 Bi 0.82606852405908 0.41666666666667 0.88234839998304 208.980 > 112 114 Bi 0.82606852405908 0.75000000000000 0.88234839998304 208.980 > 112 115 Bi 0.91736063123326 0.25000000000000 0.07747998988674 208.980 > 115 116 Bi 0.91736063123326 0.58333333333333 0.07747998988674 208.980 > 115 117 Bi 0.91736063123326 0.91666666666667 0.07747998988674 208.980 > 115 118 Bi 0.08263936876674 0.08333333333333 0.92252001011326 208.980 > 118 119 Bi 0.08263936876674 0.41666666666667 0.92252001011326 208.980 > 118 120 Bi 0.08263936876674 0.75000000000000 0.92252001011326 208.980 > 118 121 Bi 0.68786378213543 0.08333333333333 0.45403508618170 208.980 > 121 122 Bi 0.68786378213543 0.41666666666667 0.45403508618170 208.980 > 121 123 Bi 0.68786378213543 0.75000000000000 0.45403508618170 208.980 > 121 124 Bi 0.31213621786457 0.25000000000000 0.54596491381830 208.980 > 124 125 Bi 0.31213621786457 0.58333333333333 0.54596491381830 208.980 > 124 126 Bi 0.31213621786457 0.91666666666667 0.54596491381830 208.980 > 124 127 Bi 0.49099282500808 0.25000000000000 0.38313018593935 208.980 > 127 128 Bi 0.49099282500808 0.58333333333333 0.38313018593935 208.980 > 127 129 Bi 0.49099282500808 0.91666666666667 0.38313018593935 208.980 > 127 130 Bi 0.50900717499192 0.08333333333333 0.61686981406065 208.980 > 130 131 Bi 0.50900717499192 0.41666666666667 0.61686981406065 208.980 > 130 132 Bi 0.50900717499192 0.75000000000000 0.61686981406065 208.980 > 130 133 Bi 0.89291447877100 0.25000000000000 0.48345465570468 208.980 > 133 134 Bi 0.89291447877100 0.58333333333333 0.48345465570468 208.980 > 133 135 Bi 0.89291447877100 0.91666666666667 0.48345465570468 208.980 > 133 136 Bi 0.10708552122900 0.08333333333333 0.51654534429531 208.980 > 136 137 Bi 0.10708552122900 0.41666666666667 0.51654534429531 208.980 > 136 138 Bi 0.10708552122900 0.75000000000000 0.51654534429531 208.980 > 136 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.7018281 0.0000000 0.2767301 0.0000000 14.0738184 0.0000000 0.2767313 0.0000000 11.3634328 -------------------------- Born effective charges -------------------------- 1 Se -2.3305901 0.0000000 0.3755007 0.0000000 -2.2101367 0.0000000 0.1149699 0.0000000 -2.8564217 2 Se -2.3305901 0.0000000 0.3755007 0.0000000 -2.2101367 0.0000000 0.1149699 0.0000000 -2.8564217 3 Se -2.5882531 0.0000000 0.9908803 0.0000000 -2.3172570 0.0000000 0.8349277 0.0000000 -3.5498536 4 Se -2.5882531 0.0000000 0.9908803 0.0000000 -2.3172570 0.0000000 0.8349277 0.0000000 -3.5498536 5 Se -1.6294871 0.0000000 -0.9483199 0.0000000 -2.8145135 0.0000000 -0.3298001 0.0000000 -1.9398499 6 Se -1.6294871 0.0000000 -0.9483199 0.0000000 -2.8145135 0.0000000 -0.3298001 0.0000000 -1.9398499 7 Se -3.1783671 0.0000000 -0.6019525 0.0000000 -4.9876160 0.0000000 0.1567114 0.0000000 -2.5771490 8 Se -3.1783671 0.0000000 -0.6019525 0.0000000 -4.9876160 0.0000000 0.1567114 0.0000000 -2.5771490 9 Se -2.7102159 0.0000000 -0.8134025 0.0000000 -2.0903520 0.0000000 -0.8459932 0.0000000 -3.0493612 10 Se -2.7102159 0.0000000 -0.8134025 0.0000000 -2.0903520 0.0000000 -0.8459932 0.0000000 -3.0493612 11 Se -3.2556801 0.0000000 0.8272350 0.0000000 -5.4525223 0.0000000 0.7407588 0.0000000 -3.0067479 12 Se -3.2556801 0.0000000 0.8272350 0.0000000 -5.4525223 0.0000000 0.7407588 0.0000000 -3.0067479 13 Se -2.3078470 0.0000000 -0.1993888 0.0000000 -2.2076357 0.0000000 0.2088039 0.0000000 -2.8492815 14 Se -2.3078470 0.0000000 -0.1993888 0.0000000 -2.2076357 0.0000000 0.2088039 0.0000000 -2.8492815 15 Se -3.6936723 0.0000000 -0.4606535 0.0000000 -3.7814983 0.0000000 -0.3097980 0.0000000 -2.4466372 16 Se -3.6936723 0.0000000 -0.4606535 0.0000000 -3.7814983 0.0000000 -0.3097980 0.0000000 -2.4466372 17 Se -3.5777320 0.0000000 0.0300652 0.0000000 -3.9620336 0.0000000 -0.1312482 0.0000000 -2.1959966 18 Se -3.5777320 0.0000000 0.0300652 0.0000000 -3.9620336 0.0000000 -0.1312482 0.0000000 -2.1959966 19 Se -3.7286002 0.0000000 -0.2179417 0.0000000 -3.9030127 0.0000000 0.1871186 0.0000000 -2.2488416 20 Se -3.7286002 0.0000000 -0.2179417 0.0000000 -3.9030127 0.0000000 0.1871186 0.0000000 -2.2488416 21 Se -3.9290760 0.0000000 -0.2520191 0.0000000 -4.2732482 0.0000000 -0.4178976 0.0000000 -2.4254802 22 Se -3.9290760 0.0000000 -0.2520191 0.0000000 -4.2732482 0.0000000 -0.4178976 0.0000000 -2.4254802 23 Se -4.3570946 0.0000000 0.0340067 0.0000000 -4.5351829 0.0000000 -0.3007942 0.0000000 -2.6265714 24 Se -4.3570946 0.0000000 0.0340067 0.0000000 -4.5351829 0.0000000 -0.3007942 0.0000000 -2.6265714 25 Se -3.1335839 0.0000000 0.6877504 0.0000000 -3.5806904 0.0000000 0.1941135 0.0000000 -2.2542470 26 Se -3.1335839 0.0000000 0.6877504 0.0000000 -3.5806904 0.0000000 0.1941135 0.0000000 -2.2542470 27 Sr 2.0869533 0.0000000 0.0201529 0.0000000 1.9328041 0.0000000 -0.2000094 0.0000000 2.8723765 28 Sr 2.0869533 0.0000000 0.0201529 0.0000000 1.9328041 0.0000000 -0.2000094 0.0000000 2.8723765 29 Sr 2.4495013 0.0000000 0.1544299 0.0000000 2.3712407 0.0000000 0.8422303 0.0000000 3.4107064 30 Sr 2.4495013 0.0000000 0.1544299 0.0000000 2.3712407 0.0000000 0.8422303 0.0000000 3.4107064 31 Sr 3.2010019 0.0000000 0.1989854 0.0000000 2.2017702 0.0000000 -0.1982484 0.0000000 3.6257678 32 Sr 3.2010019 0.0000000 0.1989854 0.0000000 2.2017702 0.0000000 -0.1982484 0.0000000 3.6257678 33 Sr 2.7243609 0.0000000 -0.6544163 0.0000000 2.3378830 0.0000000 -0.8156785 0.0000000 3.8199014 34 Sr 2.7243609 0.0000000 -0.6544163 0.0000000 2.3378830 0.0000000 -0.8156785 0.0000000 3.8199014 35 Bi 4.6706029 0.0000000 -0.9388691 0.0000000 5.2839206 0.0000000 -0.8658909 0.0000000 4.5881933 36 Bi 4.6706029 0.0000000 -0.9388691 0.0000000 5.2839206 0.0000000 -0.8658909 0.0000000 4.5881933 37 Bi 4.1978369 0.0000000 0.5680770 0.0000000 5.8578483 0.0000000 -0.0190240 0.0000000 3.7093468 38 Bi 4.1978369 0.0000000 0.5680770 0.0000000 5.8578483 0.0000000 -0.0190240 0.0000000 3.7093468 39 Bi 5.4965355 0.0000000 -0.6307595 0.0000000 6.8528038 0.0000000 0.4097936 0.0000000 3.7831721 40 Bi 5.4965355 0.0000000 -0.6307595 0.0000000 6.8528038 0.0000000 0.4097936 0.0000000 3.7831721 41 Bi 5.2491271 0.0000000 1.0301690 0.0000000 6.8911287 0.0000000 0.4768339 0.0000000 3.1610881 42 Bi 5.2491271 0.0000000 1.0301690 0.0000000 6.8911287 0.0000000 0.4768339 0.0000000 3.1610881 43 Bi 3.8242899 0.0000000 -0.1492191 0.0000000 6.2898357 0.0000000 0.1774130 0.0000000 3.4584916 44 Bi 3.8242899 0.0000000 -0.1492191 0.0000000 6.2898357 0.0000000 0.1774130 0.0000000 3.4584916 45 Bi 6.5199897 0.0000000 0.9496897 0.0000000 6.0964640 0.0000000 0.0907079 0.0000000 1.5973948 46 Bi 6.5199897 0.0000000 0.9496897 0.0000000 6.0964640 0.0000000 0.0907079 0.0000000 1.5973948 ---------------------------------------------------------------------------- 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 7, 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 19, 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 31, 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 43, 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] [-0.0001 0.0000 0.0100] [ 0.0001 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 55, 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 67, 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 79, 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 85, 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 91, 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] [-0.0001 0.0000 0.0100] [ 0.0001 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 103, 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 109, 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 115, 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 121, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 127, 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 133, 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:13:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:13:47]------------------------- 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 3 1] Primitive matrix: [ 1. 0. -0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/m (11) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 16.933532560125634 0.000000000000000 0.000000000000000 b 0.000000000000000 4.206754560000000 0.000000000000000 c -0.227074678461754 0.000000000000000 18.374697394855243 Atomic positions (fractional): 1 Se 0.11648996937128 0.25000000000000 0.77648957414986 78.960 2 Se 0.88351003062872 0.75000000000000 0.22351042585014 78.960 3 Se 0.37649263706585 0.25000000000000 0.83290034839620 78.960 4 Se 0.62350736293415 0.75000000000000 0.16709965160380 78.960 5 Se 0.56660900416268 0.25000000000000 0.98610228783707 78.960 6 Se 0.43339099583732 0.75000000000000 0.01389771216293 78.960 7 Se 0.23354505072973 0.25000000000000 0.62810684838580 78.960 8 Se 0.76645494927027 0.75000000000000 0.37189315161420 78.960 9 Se 0.60593718786955 0.25000000000000 0.73733791964160 78.960 10 Se 0.39406281213045 0.75000000000000 0.26266208035840 78.960 11 Se 0.60408063964464 0.75000000000000 0.53655900523522 78.960 12 Se 0.39591936035536 0.25000000000000 0.46344099476478 78.960 13 Se 0.85631427259283 0.25000000000000 0.73620952981589 78.960 14 Se 0.14368572740717 0.75000000000000 0.26379047018412 78.960 15 Se 0.58027323695400 0.25000000000000 0.32163890515920 78.960 16 Se 0.41972676304600 0.75000000000000 0.67836109484080 78.960 17 Se 0.80458692971441 0.25000000000000 0.56423812805236 78.960 18 Se 0.19541307028559 0.75000000000000 0.43576187194764 78.960 19 Se 0.97649299240717 0.25000000000000 0.41228612098923 78.960 20 Se 0.02350700759283 0.75000000000000 0.58771387901077 78.960 21 Se 0.19996825733201 0.75000000000000 0.94483699733989 78.960 22 Se 0.80003174266799 0.25000000000000 0.05516300266011 78.960 23 Se 0.95832457589400 0.75000000000000 0.91101158187281 78.960 24 Se 0.04167542410600 0.25000000000000 0.08898841812719 78.960 25 Se 0.71685213174247 0.75000000000000 0.86173551219706 78.960 26 Se 0.28314786825753 0.25000000000000 0.13826448780294 78.960 27 Sr 0.98759780874163 0.75000000000000 0.74624522483430 87.620 28 Sr 0.01240219125837 0.25000000000000 0.25375477516570 87.620 29 Sr 0.72835023536887 0.75000000000000 0.68075140624355 87.620 30 Sr 0.27164976463113 0.25000000000000 0.31924859375645 87.620 31 Sr 0.51428148118221 0.75000000000000 0.84006656145383 87.620 32 Sr 0.48571851881779 0.25000000000000 0.15993343854617 87.620 33 Sr 0.25648303460528 0.75000000000000 0.77033914649649 87.620 34 Sr 0.74351696539472 0.25000000000000 0.22966085350351 87.620 35 Bi 0.32968353399608 0.25000000000000 0.97738987110207 208.980 36 Bi 0.67031646600392 0.75000000000000 0.02261012889793 208.980 37 Bi 0.17393147594092 0.75000000000000 0.11765160001696 208.980 38 Bi 0.82606852405908 0.25000000000000 0.88234839998304 208.980 39 Bi 0.91736063123326 0.75000000000000 0.07747998988674 208.980 40 Bi 0.08263936876674 0.25000000000000 0.92252001011326 208.980 41 Bi 0.68786378213543 0.25000000000000 0.45403508618170 208.980 42 Bi 0.31213621786457 0.75000000000000 0.54596491381830 208.980 43 Bi 0.49099282500808 0.75000000000000 0.38313018593935 208.980 44 Bi 0.50900717499192 0.25000000000000 0.61686981406065 208.980 45 Bi 0.89291447877100 0.75000000000000 0.48345465570468 208.980 46 Bi 0.10708552122900 0.25000000000000 0.51654534429531 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.933532560125634 0.000000000000000 0.000000000000000 b 0.000000000000000 12.620263680000001 0.000000000000000 c -0.227074678461754 0.000000000000000 18.374697394855243 Atomic positions (fractional): 1 Se 0.11648996937128 0.08333333333333 0.77648957414986 78.960 > 1 2 Se 0.11648996937128 0.41666666666667 0.77648957414986 78.960 > 1 3 Se 0.11648996937128 0.75000000000000 0.77648957414986 78.960 > 1 4 Se 0.88351003062872 0.25000000000000 0.22351042585014 78.960 > 4 5 Se 0.88351003062872 0.58333333333333 0.22351042585014 78.960 > 4 6 Se 0.88351003062872 0.91666666666667 0.22351042585014 78.960 > 4 7 Se 0.37649263706585 0.08333333333333 0.83290034839620 78.960 > 7 8 Se 0.37649263706585 0.41666666666667 0.83290034839620 78.960 > 7 9 Se 0.37649263706585 0.75000000000000 0.83290034839620 78.960 > 7 10 Se 0.62350736293415 0.25000000000000 0.16709965160380 78.960 > 10 11 Se 0.62350736293415 0.58333333333333 0.16709965160380 78.960 > 10 12 Se 0.62350736293415 0.91666666666667 0.16709965160380 78.960 > 10 13 Se 0.56660900416268 0.08333333333333 0.98610228783707 78.960 > 13 14 Se 0.56660900416268 0.41666666666667 0.98610228783707 78.960 > 13 15 Se 0.56660900416268 0.75000000000000 0.98610228783707 78.960 > 13 16 Se 0.43339099583732 0.25000000000000 0.01389771216293 78.960 > 16 17 Se 0.43339099583732 0.58333333333333 0.01389771216293 78.960 > 16 18 Se 0.43339099583732 0.91666666666667 0.01389771216293 78.960 > 16 19 Se 0.23354505072973 0.08333333333333 0.62810684838580 78.960 > 19 20 Se 0.23354505072973 0.41666666666667 0.62810684838580 78.960 > 19 21 Se 0.23354505072973 0.75000000000000 0.62810684838580 78.960 > 19 22 Se 0.76645494927027 0.25000000000000 0.37189315161420 78.960 > 22 23 Se 0.76645494927027 0.58333333333333 0.37189315161420 78.960 > 22 24 Se 0.76645494927027 0.91666666666667 0.37189315161420 78.960 > 22 25 Se 0.60593718786955 0.08333333333333 0.73733791964160 78.960 > 25 26 Se 0.60593718786955 0.41666666666667 0.73733791964160 78.960 > 25 27 Se 0.60593718786955 0.75000000000000 0.73733791964160 78.960 > 25 28 Se 0.39406281213045 0.25000000000000 0.26266208035840 78.960 > 28 29 Se 0.39406281213045 0.58333333333333 0.26266208035840 78.960 > 28 30 Se 0.39406281213045 0.91666666666667 0.26266208035840 78.960 > 28 31 Se 0.60408063964464 0.25000000000000 0.53655900523522 78.960 > 31 32 Se 0.60408063964464 0.58333333333333 0.53655900523522 78.960 > 31 33 Se 0.60408063964464 0.91666666666667 0.53655900523522 78.960 > 31 34 Se 0.39591936035536 0.08333333333333 0.46344099476478 78.960 > 34 35 Se 0.39591936035536 0.41666666666667 0.46344099476478 78.960 > 34 36 Se 0.39591936035536 0.75000000000000 0.46344099476478 78.960 > 34 37 Se 0.85631427259283 0.08333333333333 0.73620952981589 78.960 > 37 38 Se 0.85631427259283 0.41666666666667 0.73620952981589 78.960 > 37 39 Se 0.85631427259283 0.75000000000000 0.73620952981589 78.960 > 37 40 Se 0.14368572740717 0.25000000000000 0.26379047018412 78.960 > 40 41 Se 0.14368572740717 0.58333333333333 0.26379047018412 78.960 > 40 42 Se 0.14368572740717 0.91666666666667 0.26379047018412 78.960 > 40 43 Se 0.58027323695400 0.08333333333333 0.32163890515920 78.960 > 43 44 Se 0.58027323695400 0.41666666666667 0.32163890515920 78.960 > 43 45 Se 0.58027323695400 0.75000000000000 0.32163890515920 78.960 > 43 46 Se 0.41972676304600 0.25000000000000 0.67836109484080 78.960 > 46 47 Se 0.41972676304600 0.58333333333333 0.67836109484080 78.960 > 46 48 Se 0.41972676304600 0.91666666666667 0.67836109484080 78.960 > 46 49 Se 0.80458692971441 0.08333333333333 0.56423812805236 78.960 > 49 50 Se 0.80458692971441 0.41666666666667 0.56423812805236 78.960 > 49 51 Se 0.80458692971441 0.75000000000000 0.56423812805236 78.960 > 49 52 Se 0.19541307028559 0.25000000000000 0.43576187194764 78.960 > 52 53 Se 0.19541307028559 0.58333333333333 0.43576187194764 78.960 > 52 54 Se 0.19541307028559 0.91666666666667 0.43576187194764 78.960 > 52 55 Se 0.97649299240717 0.08333333333333 0.41228612098923 78.960 > 55 56 Se 0.97649299240717 0.41666666666667 0.41228612098923 78.960 > 55 57 Se 0.97649299240717 0.75000000000000 0.41228612098923 78.960 > 55 58 Se 0.02350700759283 0.25000000000000 0.58771387901077 78.960 > 58 59 Se 0.02350700759283 0.58333333333333 0.58771387901077 78.960 > 58 60 Se 0.02350700759283 0.91666666666667 0.58771387901077 78.960 > 58 61 Se 0.19996825733201 0.25000000000000 0.94483699733989 78.960 > 61 62 Se 0.19996825733201 0.58333333333333 0.94483699733989 78.960 > 61 63 Se 0.19996825733201 0.91666666666667 0.94483699733989 78.960 > 61 64 Se 0.80003174266799 0.08333333333333 0.05516300266011 78.960 > 64 65 Se 0.80003174266799 0.41666666666667 0.05516300266011 78.960 > 64 66 Se 0.80003174266799 0.75000000000000 0.05516300266011 78.960 > 64 67 Se 0.95832457589400 0.25000000000000 0.91101158187281 78.960 > 67 68 Se 0.95832457589400 0.58333333333333 0.91101158187281 78.960 > 67 69 Se 0.95832457589400 0.91666666666667 0.91101158187281 78.960 > 67 70 Se 0.04167542410600 0.08333333333333 0.08898841812719 78.960 > 70 71 Se 0.04167542410600 0.41666666666667 0.08898841812719 78.960 > 70 72 Se 0.04167542410600 0.75000000000000 0.08898841812719 78.960 > 70 73 Se 0.71685213174247 0.25000000000000 0.86173551219706 78.960 > 73 74 Se 0.71685213174247 0.58333333333333 0.86173551219706 78.960 > 73 75 Se 0.71685213174247 0.91666666666667 0.86173551219706 78.960 > 73 76 Se 0.28314786825753 0.08333333333333 0.13826448780294 78.960 > 76 77 Se 0.28314786825753 0.41666666666667 0.13826448780294 78.960 > 76 78 Se 0.28314786825753 0.75000000000000 0.13826448780294 78.960 > 76 79 Sr 0.98759780874163 0.25000000000000 0.74624522483430 87.620 > 79 80 Sr 0.98759780874163 0.58333333333333 0.74624522483430 87.620 > 79 81 Sr 0.98759780874163 0.91666666666667 0.74624522483430 87.620 > 79 82 Sr 0.01240219125837 0.08333333333333 0.25375477516570 87.620 > 82 83 Sr 0.01240219125837 0.41666666666667 0.25375477516570 87.620 > 82 84 Sr 0.01240219125837 0.75000000000000 0.25375477516570 87.620 > 82 85 Sr 0.72835023536887 0.25000000000000 0.68075140624355 87.620 > 85 86 Sr 0.72835023536887 0.58333333333333 0.68075140624355 87.620 > 85 87 Sr 0.72835023536887 0.91666666666667 0.68075140624355 87.620 > 85 88 Sr 0.27164976463113 0.08333333333333 0.31924859375645 87.620 > 88 89 Sr 0.27164976463113 0.41666666666667 0.31924859375645 87.620 > 88 90 Sr 0.27164976463113 0.75000000000000 0.31924859375645 87.620 > 88 91 Sr 0.51428148118221 0.25000000000000 0.84006656145383 87.620 > 91 92 Sr 0.51428148118221 0.58333333333333 0.84006656145383 87.620 > 91 93 Sr 0.51428148118221 0.91666666666667 0.84006656145383 87.620 > 91 94 Sr 0.48571851881779 0.08333333333333 0.15993343854617 87.620 > 94 95 Sr 0.48571851881779 0.41666666666667 0.15993343854617 87.620 > 94 96 Sr 0.48571851881779 0.75000000000000 0.15993343854617 87.620 > 94 97 Sr 0.25648303460528 0.25000000000000 0.77033914649649 87.620 > 97 98 Sr 0.25648303460528 0.58333333333333 0.77033914649649 87.620 > 97 99 Sr 0.25648303460528 0.91666666666667 0.77033914649649 87.620 > 97 100 Sr 0.74351696539472 0.08333333333333 0.22966085350351 87.620 > 100 101 Sr 0.74351696539472 0.41666666666667 0.22966085350351 87.620 > 100 102 Sr 0.74351696539472 0.75000000000000 0.22966085350351 87.620 > 100 103 Bi 0.32968353399608 0.08333333333333 0.97738987110207 208.980 > 103 104 Bi 0.32968353399608 0.41666666666667 0.97738987110207 208.980 > 103 105 Bi 0.32968353399608 0.75000000000000 0.97738987110207 208.980 > 103 106 Bi 0.67031646600392 0.25000000000000 0.02261012889793 208.980 > 106 107 Bi 0.67031646600392 0.58333333333333 0.02261012889793 208.980 > 106 108 Bi 0.67031646600392 0.91666666666667 0.02261012889793 208.980 > 106 109 Bi 0.17393147594092 0.25000000000000 0.11765160001696 208.980 > 109 110 Bi 0.17393147594092 0.58333333333333 0.11765160001696 208.980 > 109 111 Bi 0.17393147594092 0.91666666666667 0.11765160001696 208.980 > 109 112 Bi 0.82606852405908 0.08333333333333 0.88234839998304 208.980 > 112 113 Bi 0.82606852405908 0.41666666666667 0.88234839998304 208.980 > 112 114 Bi 0.82606852405908 0.75000000000000 0.88234839998304 208.980 > 112 115 Bi 0.91736063123326 0.25000000000000 0.07747998988674 208.980 > 115 116 Bi 0.91736063123326 0.58333333333333 0.07747998988674 208.980 > 115 117 Bi 0.91736063123326 0.91666666666667 0.07747998988674 208.980 > 115 118 Bi 0.08263936876674 0.08333333333333 0.92252001011326 208.980 > 118 119 Bi 0.08263936876674 0.41666666666667 0.92252001011326 208.980 > 118 120 Bi 0.08263936876674 0.75000000000000 0.92252001011326 208.980 > 118 121 Bi 0.68786378213543 0.08333333333333 0.45403508618170 208.980 > 121 122 Bi 0.68786378213543 0.41666666666667 0.45403508618170 208.980 > 121 123 Bi 0.68786378213543 0.75000000000000 0.45403508618170 208.980 > 121 124 Bi 0.31213621786457 0.25000000000000 0.54596491381830 208.980 > 124 125 Bi 0.31213621786457 0.58333333333333 0.54596491381830 208.980 > 124 126 Bi 0.31213621786457 0.91666666666667 0.54596491381830 208.980 > 124 127 Bi 0.49099282500808 0.25000000000000 0.38313018593935 208.980 > 127 128 Bi 0.49099282500808 0.58333333333333 0.38313018593935 208.980 > 127 129 Bi 0.49099282500808 0.91666666666667 0.38313018593935 208.980 > 127 130 Bi 0.50900717499192 0.08333333333333 0.61686981406065 208.980 > 130 131 Bi 0.50900717499192 0.41666666666667 0.61686981406065 208.980 > 130 132 Bi 0.50900717499192 0.75000000000000 0.61686981406065 208.980 > 130 133 Bi 0.89291447877100 0.25000000000000 0.48345465570468 208.980 > 133 134 Bi 0.89291447877100 0.58333333333333 0.48345465570468 208.980 > 133 135 Bi 0.89291447877100 0.91666666666667 0.48345465570468 208.980 > 133 136 Bi 0.10708552122900 0.08333333333333 0.51654534429531 208.980 > 136 137 Bi 0.10708552122900 0.41666666666667 0.51654534429531 208.980 > 136 138 Bi 0.10708552122900 0.75000000000000 0.51654534429531 208.980 > 136 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.7018281 0.0000000 0.2767301 0.0000000 14.0738184 0.0000000 0.2767313 0.0000000 11.3634328 -------------------------- Born effective charges -------------------------- 1 Se -2.3305901 0.0000000 0.3755007 0.0000000 -2.2101367 0.0000000 0.1149699 0.0000000 -2.8564217 2 Se -2.3305901 0.0000000 0.3755007 0.0000000 -2.2101367 0.0000000 0.1149699 0.0000000 -2.8564217 3 Se -2.5882531 0.0000000 0.9908803 0.0000000 -2.3172570 0.0000000 0.8349277 0.0000000 -3.5498536 4 Se -2.5882531 0.0000000 0.9908803 0.0000000 -2.3172570 0.0000000 0.8349277 0.0000000 -3.5498536 5 Se -1.6294871 0.0000000 -0.9483199 0.0000000 -2.8145135 0.0000000 -0.3298001 0.0000000 -1.9398499 6 Se -1.6294871 0.0000000 -0.9483199 0.0000000 -2.8145135 0.0000000 -0.3298001 0.0000000 -1.9398499 7 Se -3.1783671 0.0000000 -0.6019525 0.0000000 -4.9876160 0.0000000 0.1567114 0.0000000 -2.5771490 8 Se -3.1783671 0.0000000 -0.6019525 0.0000000 -4.9876160 0.0000000 0.1567114 0.0000000 -2.5771490 9 Se -2.7102159 0.0000000 -0.8134025 0.0000000 -2.0903520 0.0000000 -0.8459932 0.0000000 -3.0493612 10 Se -2.7102159 0.0000000 -0.8134025 0.0000000 -2.0903520 0.0000000 -0.8459932 0.0000000 -3.0493612 11 Se -3.2556801 0.0000000 0.8272350 0.0000000 -5.4525223 0.0000000 0.7407588 0.0000000 -3.0067479 12 Se -3.2556801 0.0000000 0.8272350 0.0000000 -5.4525223 0.0000000 0.7407588 0.0000000 -3.0067479 13 Se -2.3078470 0.0000000 -0.1993888 0.0000000 -2.2076357 0.0000000 0.2088039 0.0000000 -2.8492815 14 Se -2.3078470 0.0000000 -0.1993888 0.0000000 -2.2076357 0.0000000 0.2088039 0.0000000 -2.8492815 15 Se -3.6936723 0.0000000 -0.4606535 0.0000000 -3.7814983 0.0000000 -0.3097980 0.0000000 -2.4466372 16 Se -3.6936723 0.0000000 -0.4606535 0.0000000 -3.7814983 0.0000000 -0.3097980 0.0000000 -2.4466372 17 Se -3.5777320 0.0000000 0.0300652 0.0000000 -3.9620336 0.0000000 -0.1312482 0.0000000 -2.1959966 18 Se -3.5777320 0.0000000 0.0300652 0.0000000 -3.9620336 0.0000000 -0.1312482 0.0000000 -2.1959966 19 Se -3.7286002 0.0000000 -0.2179417 0.0000000 -3.9030127 0.0000000 0.1871186 0.0000000 -2.2488416 20 Se -3.7286002 0.0000000 -0.2179417 0.0000000 -3.9030127 0.0000000 0.1871186 0.0000000 -2.2488416 21 Se -3.9290760 0.0000000 -0.2520191 0.0000000 -4.2732482 0.0000000 -0.4178976 0.0000000 -2.4254802 22 Se -3.9290760 0.0000000 -0.2520191 0.0000000 -4.2732482 0.0000000 -0.4178976 0.0000000 -2.4254802 23 Se -4.3570946 0.0000000 0.0340067 0.0000000 -4.5351829 0.0000000 -0.3007942 0.0000000 -2.6265714 24 Se -4.3570946 0.0000000 0.0340067 0.0000000 -4.5351829 0.0000000 -0.3007942 0.0000000 -2.6265714 25 Se -3.1335839 0.0000000 0.6877504 0.0000000 -3.5806904 0.0000000 0.1941135 0.0000000 -2.2542470 26 Se -3.1335839 0.0000000 0.6877504 0.0000000 -3.5806904 0.0000000 0.1941135 0.0000000 -2.2542470 27 Sr 2.0869533 0.0000000 0.0201529 0.0000000 1.9328041 0.0000000 -0.2000094 0.0000000 2.8723765 28 Sr 2.0869533 0.0000000 0.0201529 0.0000000 1.9328041 0.0000000 -0.2000094 0.0000000 2.8723765 29 Sr 2.4495013 0.0000000 0.1544299 0.0000000 2.3712407 0.0000000 0.8422303 0.0000000 3.4107064 30 Sr 2.4495013 0.0000000 0.1544299 0.0000000 2.3712407 0.0000000 0.8422303 0.0000000 3.4107064 31 Sr 3.2010019 0.0000000 0.1989854 0.0000000 2.2017702 0.0000000 -0.1982484 0.0000000 3.6257678 32 Sr 3.2010019 0.0000000 0.1989854 0.0000000 2.2017702 0.0000000 -0.1982484 0.0000000 3.6257678 33 Sr 2.7243609 0.0000000 -0.6544163 0.0000000 2.3378830 0.0000000 -0.8156785 0.0000000 3.8199014 34 Sr 2.7243609 0.0000000 -0.6544163 0.0000000 2.3378830 0.0000000 -0.8156785 0.0000000 3.8199014 35 Bi 4.6706029 0.0000000 -0.9388691 0.0000000 5.2839206 0.0000000 -0.8658909 0.0000000 4.5881933 36 Bi 4.6706029 0.0000000 -0.9388691 0.0000000 5.2839206 0.0000000 -0.8658909 0.0000000 4.5881933 37 Bi 4.1978369 0.0000000 0.5680770 0.0000000 5.8578483 0.0000000 -0.0190240 0.0000000 3.7093468 38 Bi 4.1978369 0.0000000 0.5680770 0.0000000 5.8578483 0.0000000 -0.0190240 0.0000000 3.7093468 39 Bi 5.4965355 0.0000000 -0.6307595 0.0000000 6.8528038 0.0000000 0.4097936 0.0000000 3.7831721 40 Bi 5.4965355 0.0000000 -0.6307595 0.0000000 6.8528038 0.0000000 0.4097936 0.0000000 3.7831721 41 Bi 5.2491271 0.0000000 1.0301690 0.0000000 6.8911287 0.0000000 0.4768339 0.0000000 3.1610881 42 Bi 5.2491271 0.0000000 1.0301690 0.0000000 6.8911287 0.0000000 0.4768339 0.0000000 3.1610881 43 Bi 3.8242899 0.0000000 -0.1492191 0.0000000 6.2898357 0.0000000 0.1774130 0.0000000 3.4584916 44 Bi 3.8242899 0.0000000 -0.1492191 0.0000000 6.2898357 0.0000000 0.1774130 0.0000000 3.4584916 45 Bi 6.5199897 0.0000000 0.9496897 0.0000000 6.0964640 0.0000000 0.0907079 0.0000000 1.5973948 46 Bi 6.5199897 0.0000000 0.9496897 0.0000000 6.0964640 0.0000000 0.0907079 0.0000000 1.5973948 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 3 12 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.38, Number of G-points: 315, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/35) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.565 ( 0.000 0.000 0.000) 0.000 0.677 ( 0.000 0.000 0.000) 0.000 0.696 ( 0.000 0.000 0.000) 0.000 0.767 ( 0.000 0.000 0.000) 0.000 0.954 ( 0.000 0.000 0.000) 0.000 0.988 ( 0.000 0.000 0.000) 0.000 1.017 ( 0.000 0.000 0.000) 0.000 1.019 ( 0.000 0.000 0.000) 0.000 1.037 ( 0.000 0.000 0.000) 0.000 1.124 ( 0.000 0.000 0.000) 0.000 1.208 ( 0.000 0.000 0.000) 0.000 1.226 ( 0.000 0.000 0.000) 0.000 1.230 ( 0.000 0.000 0.000) 0.000 1.246 ( 0.000 0.000 0.000) 0.000 1.249 ( 0.000 0.000 0.000) 0.000 1.304 ( 0.000 0.000 0.000) 0.000 1.340 ( 0.000 0.000 0.000) 0.000 1.353 ( 0.000 0.000 0.000) 0.000 1.384 ( 0.000 0.000 0.000) 0.000 1.468 ( 0.000 0.000 0.000) 0.000 1.495 ( 0.000 0.000 0.000) 0.000 1.541 ( 0.000 0.000 0.000) 0.000 1.555 ( 0.000 0.000 0.000) 0.000 1.577 ( 0.000 0.000 0.000) 0.000 1.621 ( 0.000 0.000 0.000) 0.000 1.637 ( 0.000 0.000 0.000) 0.000 1.647 ( 0.000 0.000 0.000) 0.000 1.659 ( 0.000 0.000 0.000) 0.000 1.684 ( 0.000 0.000 0.000) 0.000 1.692 ( 0.000 0.000 0.000) 0.000 1.728 ( 0.000 0.000 0.000) 0.000 1.815 ( 0.000 0.000 0.000) 0.000 1.829 ( 0.000 0.000 0.000) 0.000 1.830 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 1.891 ( 0.000 0.000 0.000) 0.000 1.995 ( 0.000 0.000 0.000) 0.000 1.997 ( 0.000 0.000 0.000) 0.000 2.021 ( 0.000 0.000 0.000) 0.000 2.054 ( 0.000 0.000 0.000) 0.000 2.072 ( 0.000 0.000 0.000) 0.000 2.107 ( 0.000 0.000 0.000) 0.000 2.144 ( 0.000 0.000 0.000) 0.000 2.168 ( 0.000 0.000 0.000) 0.000 2.287 ( 0.000 0.000 0.000) 0.000 2.323 ( 0.000 0.000 0.000) 0.000 2.350 ( 0.000 0.000 0.000) 0.000 2.477 ( 0.000 0.000 0.000) 0.000 2.500 ( 0.000 0.000 0.000) 0.000 2.517 ( 0.000 0.000 0.000) 0.000 2.534 ( 0.000 0.000 0.000) 0.000 2.585 ( 0.000 0.000 0.000) 0.000 2.593 ( 0.000 0.000 0.000) 0.000 2.614 ( 0.000 0.000 0.000) 0.000 2.671 ( 0.000 0.000 0.000) 0.000 2.714 ( 0.000 0.000 0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 2.786 ( 0.000 0.000 0.000) 0.000 2.798 ( 0.000 0.000 0.000) 0.000 2.828 ( 0.000 0.000 0.000) 0.000 2.855 ( 0.000 0.000 0.000) 0.000 2.858 ( 0.000 0.000 0.000) 0.000 2.880 ( 0.000 0.000 0.000) 0.000 2.897 ( 0.000 0.000 0.000) 0.000 2.932 ( 0.000 0.000 0.000) 0.000 3.056 ( 0.000 0.000 0.000) 0.000 3.120 ( 0.000 0.000 0.000) 0.000 3.175 ( 0.000 0.000 0.000) 0.000 3.194 ( 0.000 0.000 0.000) 0.000 3.233 ( 0.000 0.000 0.000) 0.000 3.239 ( 0.000 0.000 0.000) 0.000 3.341 ( 0.000 0.000 0.000) 0.000 3.364 ( 0.000 0.000 0.000) 0.000 3.404 ( 0.000 0.000 0.000) 0.000 3.507 ( 0.000 0.000 0.000) 0.000 3.596 ( 0.000 0.000 0.000) 0.000 3.608 ( 0.000 0.000 0.000) 0.000 3.611 ( 0.000 0.000 0.000) 0.000 3.635 ( 0.000 0.000 0.000) 0.000 3.678 ( 0.000 0.000 0.000) 0.000 3.703 ( 0.000 0.000 0.000) 0.000 3.709 ( 0.000 0.000 0.000) 0.000 3.729 ( 0.000 0.000 0.000) 0.000 3.813 ( 0.000 0.000 0.000) 0.000 3.828 ( 0.000 0.000 0.000) 0.000 3.833 ( 0.000 0.000 0.000) 0.000 3.857 ( 0.000 0.000 0.000) 0.000 3.916 ( 0.000 0.000 0.000) 0.000 3.942 ( 0.000 0.000 0.000) 0.000 3.943 ( 0.000 0.000 0.000) 0.000 3.950 ( 0.000 0.000 0.000) 0.000 3.975 ( 0.000 0.000 0.000) 0.000 4.005 ( 0.000 0.000 0.000) 0.000 4.040 ( 0.000 0.000 0.000) 0.000 4.043 ( 0.000 0.000 0.000) 0.000 4.078 ( 0.000 0.000 0.000) 0.000 4.146 ( 0.000 0.000 0.000) 0.000 4.151 ( 0.000 0.000 0.000) 0.000 4.153 ( 0.000 0.000 0.000) 0.000 4.172 ( 0.000 0.000 0.000) 0.000 4.176 ( 0.000 0.000 0.000) 0.000 4.198 ( 0.000 0.000 0.000) 0.000 4.232 ( 0.000 0.000 0.000) 0.000 4.245 ( 0.000 0.000 0.000) 0.000 4.255 ( 0.000 0.000 0.000) 0.000 4.275 ( 0.000 0.000 0.000) 0.000 4.327 ( 0.000 0.000 0.000) 0.000 4.337 ( 0.000 0.000 0.000) 0.000 4.466 ( 0.000 0.000 0.000) 0.000 4.494 ( 0.000 0.000 0.000) 0.000 4.523 ( 0.000 0.000 0.000) 0.000 4.537 ( 0.000 0.000 0.000) 0.000 4.566 ( 0.000 0.000 0.000) 0.000 4.567 ( 0.000 0.000 0.000) 0.000 4.636 ( 0.000 0.000 0.000) 0.000 4.645 ( 0.000 0.000 0.000) 0.000 4.711 ( 0.000 0.000 0.000) 0.000 4.712 ( 0.000 0.000 0.000) 0.000 4.713 ( 0.000 0.000 0.000) 0.000 4.815 ( 0.000 0.000 0.000) 0.000 4.890 ( 0.000 0.000 0.000) 0.000 5.011 ( 0.000 0.000 0.000) 0.000 5.053 ( 0.000 0.000 0.000) 0.000 5.064 ( 0.000 0.000 0.000) 0.000 5.105 ( 0.000 0.000 0.000) 0.000 5.260 ( 0.000 0.000 0.000) 0.000 5.299 ( 0.000 0.000 0.000) 0.000 5.321 ( 0.000 0.000 0.000) 0.000 5.350 ( 0.000 0.000 0.000) 0.000 5.376 ( 0.000 0.000 0.000) 0.000 5.377 ( 0.000 0.000 0.000) 0.000 5.427 ( 0.000 0.000 0.000) 0.000 5.462 ( 0.000 0.000 0.000) 0.000 5.675 ( 0.000 0.000 0.000) 0.000 5.678 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.337 ( 16.541 0.000 -3.000) 16.811 0.428 ( 19.676 0.000 1.241) 19.715 0.597 ( 12.105 0.000 0.544) 12.117 0.611 ( 5.906 0.000 -0.380) 5.918 0.618 ( 3.285 0.000 -0.775) 3.375 0.696 ( 2.426 0.000 -0.113) 2.428 0.763 ( -7.402 0.000 -1.641) 7.582 0.857 ( -2.907 0.000 1.641) 3.338 0.861 ( -5.240 0.000 0.923) 5.321 1.030 ( 0.668 0.000 2.699) 2.780 1.065 ( -1.585 0.000 -0.920) 1.833 1.085 ( -5.566 0.000 -0.147) 5.568 1.107 ( -3.978 0.000 2.343) 4.617 1.122 ( 2.024 0.000 0.413) 2.066 1.128 ( -0.487 0.000 0.105) 0.498 1.225 ( 0.013 0.000 -1.153) 1.153 1.257 ( -14.656 0.000 -2.833) 14.927 1.277 ( 0.096 0.000 0.296) 0.311 1.318 ( 2.554 0.000 -2.491) 3.568 1.359 ( 0.360 0.000 3.450) 3.469 1.400 ( 3.631 0.000 1.750) 4.031 1.404 ( 2.900 0.000 0.096) 2.902 1.448 ( -0.749 0.000 -1.715) 1.871 1.451 ( 5.124 0.000 -1.842) 5.445 1.514 ( -2.171 0.000 -0.215) 2.181 1.538 ( 0.843 0.000 0.257) 0.881 1.557 ( -5.941 0.000 -0.854) 6.002 1.568 ( -1.119 0.000 2.161) 2.433 1.613 ( -3.951 0.000 -1.646) 4.280 1.614 ( -0.549 0.000 -1.314) 1.424 1.627 ( -4.533 0.000 -0.355) 4.547 1.665 ( 1.549 0.000 3.332) 3.675 1.710 ( -2.771 0.000 1.157) 3.003 1.716 ( 0.414 0.000 -0.766) 0.871 1.738 ( -2.134 0.000 -0.619) 2.221 1.746 ( -0.232 0.000 -1.058) 1.083 1.808 ( 0.177 0.000 1.835) 1.843 1.873 ( -3.611 0.000 1.116) 3.780 1.908 ( 4.980 0.000 0.846) 5.051 1.938 ( -1.472 0.000 -3.359) 3.667 2.001 ( -0.842 0.000 1.116) 1.398 2.072 ( -5.957 0.000 -3.549) 6.934 2.133 ( -2.129 0.000 2.556) 3.327 2.179 ( -1.606 0.000 3.507) 3.857 2.190 ( 1.626 0.000 0.233) 1.643 2.195 ( 12.854 0.000 0.427) 12.861 2.207 ( 12.802 0.000 -0.448) 12.810 2.247 ( 2.519 0.000 0.197) 2.527 2.363 ( 0.141 0.000 0.098) 0.172 2.382 ( 5.381 0.000 1.135) 5.499 2.458 ( -8.397 0.000 -0.289) 8.402 2.477 ( 0.061 0.000 -2.396) 2.397 2.506 ( -6.261 0.000 0.092) 6.262 2.511 ( -1.645 0.000 -3.684) 4.035 2.516 ( -4.907 0.000 0.160) 4.910 2.562 ( -0.812 0.000 0.068) 0.815 2.593 ( 1.601 0.000 -0.205) 1.614 2.699 ( 0.350 0.000 1.068) 1.124 2.717 ( -1.118 0.000 0.374) 1.179 2.762 ( -0.354 0.000 -0.335) 0.488 2.765 ( 4.127 0.000 -0.010) 4.127 2.811 ( 2.907 0.000 3.218) 4.336 2.818 ( -0.481 0.000 0.036) 0.482 2.850 ( -0.349 0.000 -0.231) 0.419 2.869 ( -2.534 0.000 0.174) 2.540 2.874 ( 0.557 0.000 2.051) 2.126 3.011 ( 6.163 0.000 -4.385) 7.564 3.064 ( 1.469 0.000 -2.371) 2.789 3.139 ( 0.549 0.000 -0.210) 0.588 3.153 ( 5.072 0.000 -0.276) 5.079 3.192 ( 0.219 0.000 2.105) 2.117 3.283 ( -4.382 0.000 0.728) 4.442 3.306 ( 5.266 0.000 -0.077) 5.266 3.316 ( 5.375 0.000 0.080) 5.375 3.344 ( -2.956 0.000 -0.836) 3.072 3.348 ( -6.235 0.000 0.453) 6.252 3.468 ( 8.819 0.000 0.214) 8.821 3.526 ( -4.992 0.000 -0.288) 5.001 3.536 ( -4.940 0.000 0.279) 4.948 3.591 ( -1.062 0.000 0.011) 1.062 3.602 ( 3.081 0.000 -0.025) 3.081 3.635 ( 0.020 0.000 2.025) 2.025 3.670 ( -4.153 0.000 -0.299) 4.164 3.704 ( -0.490 0.000 -0.004) 0.490 3.735 ( 0.803 0.000 0.237) 0.837 3.743 ( 0.458 0.000 -0.261) 0.527 3.781 ( -1.432 0.000 0.011) 1.432 3.834 ( -1.270 0.000 -0.807) 1.505 3.852 ( 0.975 0.000 0.014) 0.975 3.878 ( -2.996 0.000 2.604) 3.969 3.910 ( -3.922 0.000 -1.579) 4.228 3.912 ( -0.290 0.000 0.353) 0.457 3.951 ( 0.057 0.000 0.000) 0.057 3.974 ( 1.910 0.000 -0.092) 1.912 4.006 ( -0.141 0.000 3.161) 3.164 4.033 ( -0.397 0.000 0.000) 0.397 4.053 ( 2.615 0.000 -4.058) 4.828 4.116 ( -3.124 0.000 -4.708) 5.650 4.123 ( 2.798 0.000 2.359) 3.659 4.143 ( -0.213 0.000 0.093) 0.232 4.152 ( 0.065 0.000 -0.249) 0.258 4.159 ( -0.578 0.000 0.128) 0.592 4.181 ( -1.157 0.000 2.132) 2.426 4.195 ( 0.748 0.000 0.030) 0.748 4.227 ( 1.634 0.000 -0.197) 1.646 4.257 ( 0.574 0.000 -0.656) 0.871 4.258 ( 0.274 0.000 0.008) 0.275 4.276 ( 2.557 0.000 -0.008) 2.557 4.326 ( -0.035 0.000 -0.005) 0.035 4.348 ( 2.456 0.000 -2.523) 3.521 4.400 ( 1.015 0.000 0.614) 1.187 4.426 ( -2.475 0.000 0.911) 2.638 4.438 ( -1.262 0.000 -0.260) 1.289 4.510 ( -1.559 0.000 -1.102) 1.909 4.571 ( 1.277 0.000 1.856) 2.253 4.591 ( -0.012 0.000 -1.109) 1.109 4.627 ( -1.654 0.000 -2.195) 2.749 4.629 ( -0.465 0.000 -0.000) 0.465 4.704 ( 0.126 0.000 0.345) 0.368 4.724 ( 0.994 0.000 0.889) 1.334 4.735 ( 1.249 0.000 -0.625) 1.396 4.796 ( -1.199 0.000 0.466) 1.286 4.919 ( 2.291 0.000 -0.962) 2.485 4.972 ( -1.197 0.000 4.189) 4.357 5.009 ( -0.022 0.000 4.680) 4.680 5.061 ( -0.504 0.000 -1.691) 1.764 5.105 ( 1.250 0.000 -3.007) 3.256 5.255 ( -0.003 0.000 1.202) 1.202 5.286 ( -1.069 0.000 -0.805) 1.339 5.290 ( -1.816 0.000 0.604) 1.914 5.357 ( 1.261 0.000 5.153) 5.305 5.375 ( 1.565 0.000 -2.261) 2.749 5.391 ( 0.501 0.000 -1.249) 1.346 5.411 ( -1.611 0.000 -2.347) 2.847 5.468 ( 0.519 0.000 -1.888) 1.958 5.478 ( 0.317 0.000 -1.139) 1.182 5.648 ( -0.809 0.000 -0.957) 1.253 5.699 ( 0.311 0.000 0.728) 0.792 ======================= Grid point 3 (3/35) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.213 ( 0.000 13.474 0.000) 13.474 0.411 ( 0.000 20.647 0.000) 20.647 0.564 ( 0.000 21.729 0.000) 21.729 0.678 ( 0.000 13.296 0.000) 13.296 0.756 ( 0.000 7.811 0.000) 7.811 0.760 ( 0.000 7.304 0.000) 7.304 0.862 ( 0.000 6.260 0.000) 6.260 0.928 ( 0.000 -2.357 0.000) 2.357 0.961 ( 0.000 0.450 0.000) 0.450 0.985 ( 0.000 0.435 0.000) 0.435 1.004 ( 0.000 -0.486 0.000) 0.486 1.119 ( 0.000 3.769 0.000) 3.769 1.124 ( 0.000 -4.420 0.000) 4.420 1.142 ( 0.000 2.926 0.000) 2.926 1.213 ( 0.000 1.544 0.000) 1.544 1.223 ( 0.000 1.982 0.000) 1.982 1.279 ( 0.000 4.037 0.000) 4.037 1.290 ( 0.000 0.272 0.000) 0.272 1.355 ( 0.000 6.209 0.000) 6.209 1.412 ( 0.000 7.231 0.000) 7.231 1.417 ( 0.000 -1.812 0.000) 1.812 1.466 ( 0.000 3.048 0.000) 3.048 1.487 ( 0.000 7.547 0.000) 7.547 1.509 ( 0.000 5.305 0.000) 5.305 1.530 ( 0.000 3.910 0.000) 3.910 1.547 ( 0.000 -0.375 0.000) 0.375 1.625 ( 0.000 4.434 0.000) 4.434 1.664 ( 0.000 1.396 0.000) 1.396 1.670 ( 0.000 1.266 0.000) 1.266 1.692 ( 0.000 4.500 0.000) 4.500 1.705 ( 0.000 6.086 0.000) 6.086 1.733 ( 0.000 1.434 0.000) 1.434 1.763 ( 0.000 7.420 0.000) 7.420 1.790 ( 0.000 2.728 0.000) 2.728 1.821 ( 0.000 1.496 0.000) 1.496 1.866 ( 0.000 5.310 0.000) 5.310 1.876 ( 0.000 0.879 0.000) 0.879 1.906 ( 0.000 1.275 0.000) 1.275 1.931 ( 0.000 2.757 0.000) 2.757 1.960 ( 0.000 3.713 0.000) 3.713 1.965 ( 0.000 4.329 0.000) 4.329 2.045 ( 0.000 1.922 0.000) 1.922 2.117 ( 0.000 2.223 0.000) 2.223 2.150 ( 0.000 5.731 0.000) 5.731 2.169 ( 0.000 1.968 0.000) 1.968 2.200 ( 0.000 8.105 0.000) 8.105 2.285 ( 0.000 9.701 0.000) 9.701 2.343 ( 0.000 2.441 0.000) 2.441 2.365 ( 0.000 5.839 0.000) 5.839 2.473 ( 0.000 -0.261 0.000) 0.261 2.477 ( 0.000 -0.912 0.000) 0.912 2.527 ( 0.000 2.279 0.000) 2.279 2.536 ( 0.000 -1.577 0.000) 1.577 2.608 ( 0.000 4.305 0.000) 4.305 2.624 ( 0.000 3.316 0.000) 3.316 2.648 ( 0.000 4.799 0.000) 4.799 2.662 ( 0.000 4.462 0.000) 4.462 2.732 ( 0.000 8.662 0.000) 8.662 2.778 ( 0.000 1.335 0.000) 1.335 2.812 ( 0.000 5.756 0.000) 5.756 2.822 ( 0.000 5.774 0.000) 5.774 2.865 ( 0.000 -0.445 0.000) 0.445 2.893 ( 0.000 4.870 0.000) 4.870 2.896 ( 0.000 3.908 0.000) 3.908 2.964 ( 0.000 7.397 0.000) 7.397 2.998 ( 0.000 5.107 0.000) 5.107 3.044 ( 0.000 0.277 0.000) 0.277 3.059 ( 0.000 7.837 0.000) 7.837 3.064 ( 0.000 -5.476 0.000) 5.476 3.163 ( 0.000 -2.500 0.000) 2.500 3.164 ( 0.000 0.406 0.000) 0.406 3.217 ( 0.000 0.433 0.000) 0.433 3.250 ( 0.000 5.484 0.000) 5.484 3.332 ( 0.000 -3.048 0.000) 3.048 3.398 ( 0.000 2.601 0.000) 2.601 3.403 ( 0.000 1.396 0.000) 1.396 3.480 ( 0.000 -0.959 0.000) 0.959 3.532 ( 0.000 -2.182 0.000) 2.182 3.546 ( 0.000 1.130 0.000) 1.130 3.571 ( 0.000 -7.732 0.000) 7.732 3.637 ( 0.000 -1.220 0.000) 1.220 3.638 ( 0.000 1.076 0.000) 1.076 3.688 ( 0.000 -0.553 0.000) 0.553 3.721 ( 0.000 -3.350 0.000) 3.350 3.727 ( 0.000 -2.204 0.000) 2.204 3.764 ( 0.000 0.469 0.000) 0.469 3.775 ( 0.000 3.624 0.000) 3.624 3.857 ( 0.000 -2.928 0.000) 2.928 3.862 ( 0.000 0.675 0.000) 0.675 3.882 ( 0.000 -2.635 0.000) 2.635 3.910 ( 0.000 2.088 0.000) 2.088 3.927 ( 0.000 -3.075 0.000) 3.075 3.931 ( 0.000 -3.276 0.000) 3.276 3.959 ( 0.000 1.018 0.000) 1.018 3.962 ( 0.000 -0.132 0.000) 0.132 3.989 ( 0.000 -3.312 0.000) 3.312 4.038 ( 0.000 -2.014 0.000) 2.014 4.049 ( 0.000 -0.785 0.000) 0.785 4.097 ( 0.000 -3.888 0.000) 3.888 4.113 ( 0.000 3.437 0.000) 3.437 4.132 ( 0.000 -2.911 0.000) 2.911 4.138 ( 0.000 -1.473 0.000) 1.473 4.164 ( 0.000 -4.192 0.000) 4.192 4.182 ( 0.000 -3.975 0.000) 3.975 4.206 ( 0.000 -0.231 0.000) 0.231 4.233 ( 0.000 0.444 0.000) 0.444 4.255 ( 0.000 1.076 0.000) 1.076 4.294 ( 0.000 0.498 0.000) 0.498 4.297 ( 0.000 0.672 0.000) 0.672 4.323 ( 0.000 0.795 0.000) 0.795 4.474 ( 0.000 -2.553 0.000) 2.553 4.478 ( 0.000 0.240 0.000) 0.240 4.508 ( 0.000 -1.505 0.000) 1.505 4.520 ( 0.000 -2.169 0.000) 2.169 4.551 ( 0.000 -1.211 0.000) 1.211 4.560 ( 0.000 -0.679 0.000) 0.679 4.581 ( 0.000 -2.983 0.000) 2.983 4.643 ( 0.000 -1.043 0.000) 1.043 4.687 ( 0.000 -2.334 0.000) 2.334 4.706 ( 0.000 -1.139 0.000) 1.139 4.735 ( 0.000 -0.009 0.000) 0.009 4.795 ( 0.000 -1.931 0.000) 1.931 4.871 ( 0.000 -2.006 0.000) 2.006 4.971 ( 0.000 -3.835 0.000) 3.835 5.013 ( 0.000 -3.819 0.000) 3.819 5.027 ( 0.000 -3.832 0.000) 3.832 5.086 ( 0.000 -1.669 0.000) 1.669 5.175 ( 0.000 -2.221 0.000) 2.221 5.202 ( 0.000 -5.483 0.000) 5.483 5.266 ( 0.000 -5.565 0.000) 5.565 5.275 ( 0.000 -2.576 0.000) 2.576 5.310 ( 0.000 -3.765 0.000) 3.765 5.339 ( 0.000 -3.274 0.000) 3.274 5.346 ( 0.000 -3.266 0.000) 3.266 5.384 ( 0.000 -3.964 0.000) 3.964 5.428 ( 0.000 -2.932 0.000) 2.932 5.623 ( 0.000 -4.810 0.000) 4.810 5.630 ( 0.000 -4.596 0.000) 4.596 ======================= Grid point 4 (4/35) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.212 ( 9.029 6.030 3.131) 11.300 0.373 ( 11.778 5.694 -0.515) 13.092 0.543 ( -11.736 -1.841 -4.316) 12.639 0.612 ( -13.504 -1.415 3.268) 13.966 0.697 ( -9.042 -2.112 -1.107) 9.351 0.718 ( -3.781 3.600 0.768) 5.277 0.858 ( 5.117 7.671 0.455) 9.232 0.899 ( 0.357 5.288 -0.830) 5.365 0.927 ( 6.592 9.449 0.256) 11.524 1.040 ( -0.131 3.913 -1.648) 4.248 1.070 ( 2.652 3.625 -0.785) 4.559 1.115 ( -0.987 2.679 1.437) 3.196 1.164 ( 2.301 5.063 4.624) 7.233 1.183 ( 4.484 5.373 -0.085) 6.999 1.226 ( 7.562 9.949 -1.004) 12.537 1.263 ( -0.181 3.713 -1.218) 3.912 1.299 ( -0.453 2.571 -0.234) 2.621 1.363 ( 3.460 0.150 2.009) 4.004 1.374 ( -1.441 6.454 1.200) 6.721 1.416 ( 0.244 3.844 -0.953) 3.967 1.422 ( -2.254 3.338 -1.822) 4.421 1.460 ( 4.797 0.351 -0.277) 4.818 1.470 ( -0.952 6.402 -0.163) 6.475 1.514 ( -2.303 4.173 -2.035) 5.183 1.529 ( -0.531 4.048 -2.058) 4.572 1.561 ( 2.261 3.509 1.536) 4.448 1.576 ( -6.261 2.779 -0.202) 6.853 1.595 ( -4.693 5.911 1.457) 7.687 1.622 ( 0.349 3.877 0.288) 3.904 1.673 ( -1.760 1.270 1.224) 2.492 1.688 ( -2.761 4.205 -0.729) 5.083 1.706 ( -0.578 2.383 0.596) 2.524 1.737 ( -0.102 1.994 -0.338) 2.025 1.747 ( -4.452 3.762 0.254) 5.834 1.799 ( 1.485 7.142 -0.756) 7.334 1.848 ( -0.895 5.947 -1.957) 6.324 1.861 ( 1.413 7.166 3.041) 7.912 1.928 ( -2.226 5.873 0.624) 6.312 1.948 ( 3.999 2.599 0.267) 4.777 1.992 ( -3.498 5.510 -2.956) 7.165 2.051 ( 1.479 4.713 -0.455) 4.960 2.083 ( 2.831 -0.200 2.052) 3.502 2.123 ( 2.203 1.345 -1.184) 2.840 2.143 ( 4.373 -1.174 -0.570) 4.563 2.196 ( -2.705 2.319 0.714) 3.634 2.220 ( 3.035 2.753 0.536) 4.132 2.261 ( 1.239 5.214 3.059) 6.171 2.287 ( -2.269 3.224 -1.143) 4.105 2.417 ( 0.925 2.949 -1.434) 3.407 2.427 ( -2.417 -1.687 -1.983) 3.552 2.458 ( -1.042 2.415 0.001) 2.630 2.507 ( -3.400 0.772 0.925) 3.607 2.526 ( -4.420 3.318 -1.212) 5.659 2.559 ( 0.871 0.893 1.036) 1.622 2.607 ( 0.524 2.702 -1.495) 3.132 2.620 ( -1.030 6.034 2.526) 6.622 2.694 ( -0.937 -0.042 1.474) 1.747 2.731 ( 0.914 10.725 0.223) 10.766 2.748 ( -1.095 2.763 -0.866) 3.095 2.765 ( -2.787 11.944 -0.148) 12.265 2.804 ( 1.735 1.394 0.523) 2.286 2.859 ( -0.029 -0.306 1.315) 1.351 2.904 ( 0.339 5.376 -0.187) 5.390 2.926 ( -1.461 3.983 -0.563) 4.280 2.964 ( -0.309 6.450 0.341) 6.467 3.017 ( -1.090 7.566 -1.970) 7.894 3.058 ( 0.605 2.787 -0.376) 2.877 3.102 ( 3.438 1.816 1.111) 4.044 3.111 ( 1.445 -1.261 1.185) 2.254 3.157 ( 4.144 1.424 -3.159) 5.402 3.176 ( 3.005 -0.292 -0.358) 3.040 3.261 ( -1.137 -0.085 1.365) 1.778 3.284 ( 2.356 1.897 -2.175) 3.726 3.297 ( 0.871 1.862 2.408) 3.166 3.395 ( 2.410 2.225 0.483) 3.315 3.419 ( -2.668 4.233 0.195) 5.008 3.441 ( -1.713 -3.242 -0.735) 3.740 3.529 ( -2.032 -1.305 -1.484) 2.834 3.550 ( 0.005 -4.222 -1.558) 4.501 3.576 ( -0.470 -1.239 1.374) 1.909 3.598 ( 0.335 -4.392 3.571) 5.670 3.623 ( -2.187 4.097 0.084) 4.645 3.646 ( -1.776 -4.402 -0.371) 4.761 3.673 ( -2.823 3.425 0.353) 4.453 3.712 ( -2.277 1.115 -1.412) 2.902 3.755 ( 0.133 -0.098 0.264) 0.312 3.798 ( 0.781 -1.947 0.000) 2.098 3.832 ( 0.651 2.349 0.952) 2.617 3.843 ( 0.125 2.949 0.538) 3.000 3.870 ( 0.310 -2.403 -0.724) 2.528 3.895 ( -1.242 -1.431 0.625) 1.995 3.917 ( -0.750 -2.124 0.014) 2.252 3.930 ( -1.258 1.123 -1.039) 1.981 3.946 ( 0.176 -2.082 -0.713) 2.208 3.967 ( -2.385 -2.421 0.526) 3.439 4.009 ( -0.440 -0.437 1.566) 1.684 4.012 ( 2.088 -3.325 -0.811) 4.008 4.055 ( -0.265 -3.347 -1.273) 3.591 4.095 ( 2.382 -6.047 0.481) 6.517 4.116 ( 1.601 -2.802 -0.180) 3.232 4.146 ( -0.002 -2.045 0.395) 2.083 4.162 ( 0.662 -2.072 -0.363) 2.205 4.181 ( -0.771 -3.505 -0.727) 3.661 4.211 ( 0.016 -5.583 0.467) 5.603 4.221 ( -0.095 -3.078 -0.319) 3.096 4.247 ( -1.304 2.343 0.932) 2.839 4.272 ( 3.152 5.066 -0.197) 5.969 4.301 ( 1.476 5.965 -0.072) 6.145 4.328 ( 1.772 -1.090 0.879) 2.259 4.348 ( 1.820 0.968 -0.448) 2.109 4.431 ( -0.837 0.074 0.440) 0.949 4.438 ( -3.130 0.166 -2.161) 3.807 4.445 ( -1.645 1.592 -0.918) 2.466 4.497 ( -1.981 -0.244 -0.414) 2.038 4.557 ( -1.298 -2.032 2.390) 3.395 4.573 ( -0.140 -2.045 -1.568) 2.580 4.584 ( 0.727 -2.051 0.117) 2.179 4.628 ( -0.772 -0.043 -1.599) 1.776 4.694 ( 1.170 -2.190 1.618) 2.964 4.718 ( 1.411 -1.138 -1.744) 2.515 4.746 ( 0.020 0.041 0.529) 0.531 4.778 ( -1.230 -1.856 0.373) 2.257 4.890 ( 1.885 -3.007 -1.180) 3.740 4.930 ( -2.186 -3.754 3.561) 5.617 4.991 ( -0.549 -1.887 3.612) 4.112 5.031 ( -0.363 -3.574 -2.779) 4.542 5.069 ( 0.692 -2.605 -0.971) 2.865 5.206 ( 0.403 -4.895 0.939) 5.000 5.249 ( -0.911 -4.311 0.688) 4.460 5.261 ( -1.516 -3.290 -1.800) 4.045 5.275 ( 1.999 -6.705 1.353) 7.126 5.319 ( 1.392 -5.323 -1.996) 5.852 5.353 ( 0.576 -4.380 -0.370) 4.433 5.365 ( 0.789 -2.787 -0.410) 2.925 5.394 ( 0.754 -4.925 -0.179) 4.986 5.433 ( 0.272 -3.209 0.068) 3.221 5.603 ( -0.511 -4.162 -0.522) 4.225 5.641 ( 0.030 -5.415 0.842) 5.481 ======================= Grid point 6 (5/35) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 0.000 16.021 0.000) 16.021 0.801 ( 0.000 18.262 0.000) 18.262 0.857 ( 0.000 13.720 0.000) 13.720 0.887 ( 0.000 7.934 0.000) 7.934 0.916 ( 0.000 6.619 0.000) 6.619 0.973 ( 0.000 5.829 0.000) 5.829 0.975 ( 0.000 5.535 0.000) 5.535 1.023 ( 0.000 6.443 0.000) 6.443 1.059 ( 0.000 7.422 0.000) 7.422 1.060 ( 0.000 12.721 0.000) 12.721 1.073 ( 0.000 10.191 0.000) 10.191 1.164 ( 0.000 8.644 0.000) 8.644 1.196 ( 0.000 3.951 0.000) 3.951 1.239 ( 0.000 7.800 0.000) 7.800 1.305 ( 0.000 3.129 0.000) 3.129 1.307 ( 0.000 6.841 0.000) 6.841 1.359 ( 0.000 4.283 0.000) 4.283 1.399 ( 0.000 15.893 0.000) 15.893 1.464 ( 0.000 3.297 0.000) 3.297 1.512 ( 0.000 3.221 0.000) 3.221 1.539 ( 0.000 6.551 0.000) 6.551 1.542 ( 0.000 6.141 0.000) 6.141 1.575 ( 0.000 3.616 0.000) 3.616 1.577 ( 0.000 7.929 0.000) 7.929 1.652 ( 0.000 7.317 0.000) 7.317 1.673 ( 0.000 6.010 0.000) 6.010 1.717 ( 0.000 5.512 0.000) 5.512 1.723 ( 0.000 4.478 0.000) 4.478 1.729 ( 0.000 4.767 0.000) 4.767 1.766 ( 0.000 2.275 0.000) 2.275 1.788 ( 0.000 2.490 0.000) 2.490 1.803 ( 0.000 4.861 0.000) 4.861 1.869 ( 0.000 2.192 0.000) 2.192 1.872 ( 0.000 2.931 0.000) 2.931 1.880 ( 0.000 3.575 0.000) 3.575 1.889 ( 0.000 2.760 0.000) 2.760 1.946 ( 0.000 4.727 0.000) 4.727 1.989 ( 0.000 7.796 0.000) 7.796 2.040 ( 0.000 0.704 0.000) 0.704 2.070 ( 0.000 8.709 0.000) 8.709 2.091 ( 0.000 7.449 0.000) 7.449 2.131 ( 0.000 8.096 0.000) 8.096 2.162 ( 0.000 5.137 0.000) 5.137 2.240 ( 0.000 4.355 0.000) 4.355 2.279 ( 0.000 6.266 0.000) 6.266 2.347 ( 0.000 0.368 0.000) 0.368 2.348 ( 0.000 3.556 0.000) 3.556 2.407 ( 0.000 -0.379 0.000) 0.379 2.455 ( 0.000 2.855 0.000) 2.855 2.502 ( 0.000 1.169 0.000) 1.169 2.507 ( 0.000 4.310 0.000) 4.310 2.519 ( 0.000 0.997 0.000) 0.997 2.589 ( 0.000 2.867 0.000) 2.867 2.633 ( 0.000 1.172 0.000) 1.172 2.677 ( 0.000 0.789 0.000) 0.789 2.724 ( 0.000 1.984 0.000) 1.984 2.780 ( 0.000 2.893 0.000) 2.893 2.800 ( 0.000 -3.568 0.000) 3.568 2.826 ( 0.000 1.995 0.000) 1.995 2.862 ( 0.000 7.198 0.000) 7.198 2.932 ( 0.000 0.096 0.000) 0.096 2.948 ( 0.000 7.422 0.000) 7.422 2.961 ( 0.000 1.685 0.000) 1.685 2.977 ( 0.000 0.746 0.000) 0.746 3.012 ( 0.000 4.045 0.000) 4.045 3.028 ( 0.000 -5.445 0.000) 5.445 3.064 ( 0.000 2.514 0.000) 2.514 3.103 ( 0.000 1.258 0.000) 1.258 3.136 ( 0.000 2.157 0.000) 2.157 3.146 ( 0.000 4.979 0.000) 4.979 3.174 ( 0.000 3.068 0.000) 3.068 3.234 ( 0.000 -6.318 0.000) 6.318 3.293 ( 0.000 -1.854 0.000) 1.854 3.293 ( 0.000 2.631 0.000) 2.631 3.351 ( 0.000 -5.742 0.000) 5.742 3.369 ( 0.000 -8.641 0.000) 8.641 3.452 ( 0.000 -2.723 0.000) 2.723 3.461 ( 0.000 -3.077 0.000) 3.077 3.475 ( 0.000 0.070 0.000) 0.070 3.607 ( 0.000 -2.444 0.000) 2.444 3.620 ( 0.000 2.722 0.000) 2.722 3.646 ( 0.000 -2.542 0.000) 2.542 3.668 ( 0.000 2.524 0.000) 2.524 3.718 ( 0.000 4.786 0.000) 4.786 3.756 ( 0.000 3.565 0.000) 3.565 3.788 ( 0.000 -2.294 0.000) 2.294 3.789 ( 0.000 -3.623 0.000) 3.623 3.820 ( 0.000 4.201 0.000) 4.201 3.825 ( 0.000 0.737 0.000) 0.737 3.855 ( 0.000 -2.182 0.000) 2.182 3.882 ( 0.000 -4.890 0.000) 4.890 3.904 ( 0.000 -3.859 0.000) 3.859 3.912 ( 0.000 -1.742 0.000) 1.742 3.923 ( 0.000 -4.403 0.000) 4.403 3.952 ( 0.000 -4.191 0.000) 4.191 3.970 ( 0.000 3.759 0.000) 3.759 3.985 ( 0.000 1.453 0.000) 1.453 4.004 ( 0.000 0.479 0.000) 0.479 4.010 ( 0.000 -1.913 0.000) 1.913 4.075 ( 0.000 -3.305 0.000) 3.305 4.087 ( 0.000 -1.989 0.000) 1.989 4.124 ( 0.000 0.507 0.000) 0.507 4.128 ( 0.000 -0.898 0.000) 0.898 4.182 ( 0.000 1.670 0.000) 1.670 4.221 ( 0.000 -1.635 0.000) 1.635 4.253 ( 0.000 4.199 0.000) 4.199 4.270 ( 0.000 -0.131 0.000) 0.131 4.305 ( 0.000 3.257 0.000) 3.257 4.320 ( 0.000 2.765 0.000) 2.765 4.370 ( 0.000 -3.001 0.000) 3.001 4.415 ( 0.000 -1.484 0.000) 1.484 4.431 ( 0.000 -4.341 0.000) 4.341 4.475 ( 0.000 -0.412 0.000) 0.412 4.483 ( 0.000 -1.151 0.000) 1.151 4.525 ( 0.000 -1.956 0.000) 1.956 4.535 ( 0.000 -0.707 0.000) 0.707 4.541 ( 0.000 -1.009 0.000) 1.009 4.612 ( 0.000 -2.055 0.000) 2.055 4.617 ( 0.000 -5.242 0.000) 5.242 4.665 ( 0.000 -2.549 0.000) 2.549 4.684 ( 0.000 -4.490 0.000) 4.490 4.742 ( 0.000 -3.407 0.000) 3.407 4.790 ( 0.000 -6.032 0.000) 6.032 4.867 ( 0.000 -6.708 0.000) 6.708 4.910 ( 0.000 -7.702 0.000) 7.702 4.934 ( 0.000 -3.349 0.000) 3.349 5.050 ( 0.000 -1.855 0.000) 1.855 5.065 ( 0.000 -8.333 0.000) 8.333 5.100 ( 0.000 -7.052 0.000) 7.052 5.128 ( 0.000 -5.294 0.000) 5.294 5.177 ( 0.000 -6.742 0.000) 6.742 5.234 ( 0.000 -3.584 0.000) 3.584 5.240 ( 0.000 -6.549 0.000) 6.549 5.276 ( 0.000 -2.822 0.000) 2.822 5.305 ( 0.000 -3.578 0.000) 3.578 5.367 ( 0.000 -3.008 0.000) 3.008 5.510 ( 0.000 -5.850 0.000) 5.850 5.516 ( 0.000 -6.403 0.000) 6.403 ======================= Grid point 7 (6/35) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( -3.918 14.166 -4.511) 15.375 0.600 ( -3.934 21.025 4.729) 21.907 0.633 ( -9.307 12.985 1.354) 16.033 0.750 ( -9.058 12.464 -1.885) 15.523 0.802 ( -4.097 12.064 1.177) 12.794 0.861 ( -4.531 11.311 0.532) 12.196 1.038 ( -0.689 9.419 -1.290) 9.531 1.062 ( 1.823 11.620 0.699) 11.783 1.078 ( 0.224 8.879 0.865) 8.924 1.140 ( 3.067 4.848 -1.240) 5.869 1.172 ( 2.070 4.330 0.061) 4.800 1.221 ( 4.367 7.759 -1.161) 8.979 1.243 ( 2.865 3.765 2.705) 5.449 1.287 ( 2.504 5.426 -3.685) 7.021 1.344 ( -0.088 4.734 -3.015) 5.614 1.360 ( 0.806 3.800 4.106) 5.652 1.402 ( -2.245 3.879 -0.010) 4.482 1.430 ( 4.130 1.829 1.318) 4.705 1.461 ( 7.202 3.990 -1.149) 8.313 1.518 ( 0.941 8.326 1.230) 8.469 1.534 ( 0.517 5.015 -1.310) 5.209 1.559 ( 1.338 8.217 -0.978) 8.383 1.598 ( 1.443 9.948 0.646) 10.073 1.607 ( -2.887 4.765 2.023) 5.927 1.636 ( 0.285 3.553 -2.062) 4.118 1.651 ( -0.997 6.588 -1.394) 6.807 1.676 ( 0.266 7.256 -1.038) 7.335 1.691 ( 0.961 7.059 2.697) 7.617 1.723 ( -2.394 4.234 0.381) 4.879 1.747 ( -1.929 3.884 0.667) 4.388 1.772 ( -2.251 4.672 0.487) 5.209 1.784 ( -0.146 4.753 -1.747) 5.066 1.802 ( -2.590 4.085 1.763) 5.148 1.839 ( -1.131 8.952 1.078) 9.087 1.912 ( 0.982 4.527 -1.874) 4.997 1.981 ( 4.427 1.974 -0.457) 4.868 1.985 ( 3.340 3.449 0.766) 4.861 2.028 ( -1.918 5.371 -0.790) 5.758 2.052 ( 1.867 3.370 -1.335) 4.077 2.076 ( -0.004 4.077 1.349) 4.295 2.104 ( 3.220 3.987 1.360) 5.302 2.124 ( -2.677 2.227 -0.858) 3.586 2.188 ( 1.546 8.487 -0.162) 8.628 2.225 ( -0.171 5.825 1.061) 5.924 2.281 ( -2.889 4.888 -0.050) 5.678 2.295 ( 2.315 3.483 -1.922) 4.602 2.356 ( -1.222 3.284 2.599) 4.363 2.386 ( -4.553 0.841 0.483) 4.656 2.435 ( 1.400 9.101 -0.718) 9.236 2.481 ( 1.065 0.787 -0.643) 1.473 2.506 ( -2.364 4.202 -1.483) 5.044 2.542 ( 0.015 1.137 -0.724) 1.348 2.556 ( -1.232 0.835 1.514) 2.123 2.599 ( -4.456 0.678 -0.451) 4.530 2.628 ( 0.797 2.157 -1.555) 2.776 2.698 ( -4.433 2.684 0.547) 5.211 2.733 ( -1.001 2.010 1.303) 2.596 2.747 ( -2.866 2.944 -0.182) 4.112 2.811 ( 0.552 0.960 -0.095) 1.111 2.873 ( 0.368 2.661 -0.472) 2.727 2.910 ( -0.300 -1.294 0.607) 1.460 2.929 ( -0.489 -1.462 1.208) 1.958 2.947 ( -0.796 4.450 0.105) 4.522 3.005 ( 0.621 1.785 0.233) 1.905 3.054 ( 0.277 -0.040 0.483) 0.558 3.069 ( 0.531 -0.787 -0.702) 1.181 3.095 ( 2.323 -0.147 0.826) 2.470 3.111 ( 2.840 4.254 0.215) 5.119 3.130 ( 0.043 2.131 -0.972) 2.343 3.186 ( -0.021 2.560 -1.705) 3.076 3.239 ( 3.900 2.682 0.911) 4.820 3.259 ( 0.318 0.675 -0.198) 0.772 3.304 ( 5.289 -0.741 -0.695) 5.386 3.333 ( -0.705 -4.652 0.119) 4.707 3.381 ( 2.049 -4.568 0.651) 5.048 3.391 ( 3.074 -4.775 0.087) 5.680 3.441 ( -1.181 -1.878 0.354) 2.247 3.459 ( -0.619 0.018 -0.547) 0.826 3.484 ( 3.431 -0.459 0.245) 3.470 3.570 ( -2.442 3.655 -0.808) 4.469 3.588 ( -2.632 1.160 -0.358) 2.898 3.625 ( -5.730 2.182 0.305) 6.139 3.663 ( 1.109 -3.685 0.485) 3.879 3.697 ( -0.644 -2.242 -0.349) 2.359 3.742 ( 0.496 2.723 0.020) 2.768 3.777 ( -1.303 1.985 0.954) 2.559 3.791 ( 1.756 -1.193 1.045) 2.366 3.810 ( -1.084 -1.331 -0.258) 1.736 3.840 ( -1.889 -0.597 -0.238) 1.996 3.851 ( -1.895 -2.981 -0.530) 3.572 3.867 ( 0.354 -1.596 0.109) 1.638 3.877 ( 0.881 -3.460 0.122) 3.573 3.912 ( -0.241 -3.884 -0.700) 3.954 3.945 ( 0.957 -0.196 1.311) 1.635 3.951 ( -1.934 1.083 -0.542) 2.282 3.970 ( -0.749 -3.315 0.772) 3.485 3.985 ( 2.287 0.618 0.427) 2.407 4.000 ( 0.818 3.280 -0.951) 3.512 4.013 ( 0.123 -3.120 -0.014) 3.123 4.033 ( -2.608 -0.888 -0.687) 2.839 4.062 ( -1.308 -1.019 -0.628) 1.773 4.124 ( -0.990 -1.725 0.243) 2.003 4.138 ( 1.465 -0.225 0.498) 1.563 4.176 ( 0.062 -0.541 0.852) 1.011 4.193 ( -1.349 -0.390 -0.670) 1.556 4.241 ( -1.175 -0.881 -1.855) 2.366 4.313 ( 2.116 -0.462 1.341) 2.547 4.325 ( 1.292 0.638 0.546) 1.541 4.349 ( 0.081 -3.554 -0.271) 3.565 4.397 ( 0.815 -0.903 -0.807) 1.460 4.408 ( 2.229 2.758 0.545) 3.587 4.431 ( -0.282 -0.797 0.097) 0.851 4.470 ( 0.336 0.942 -0.057) 1.002 4.497 ( -0.541 1.097 0.053) 1.224 4.522 ( -0.862 -1.027 0.174) 1.352 4.527 ( 0.316 -1.802 -0.869) 2.025 4.543 ( -0.100 -1.972 0.362) 2.007 4.618 ( 0.536 -2.111 -1.493) 2.641 4.624 ( 0.557 -4.102 1.223) 4.317 4.670 ( 0.290 -4.047 -0.474) 4.085 4.696 ( 0.825 -4.336 0.062) 4.414 4.721 ( -1.263 -3.971 0.220) 4.173 4.795 ( 0.341 -5.630 -0.088) 5.641 4.849 ( -1.302 -5.102 0.566) 5.295 4.913 ( 0.148 -6.358 0.773) 6.406 4.940 ( 0.322 -3.554 -1.326) 3.807 5.034 ( -0.497 -1.837 2.823) 3.404 5.075 ( 0.202 -7.710 -1.347) 7.829 5.100 ( 0.128 -8.844 -1.140) 8.918 5.116 ( -0.535 -7.788 1.545) 7.957 5.188 ( 0.687 -6.565 -1.753) 6.830 5.203 ( -1.032 -4.685 -0.058) 4.798 5.271 ( -0.199 -3.256 -0.304) 3.277 5.287 ( 1.657 -4.556 0.615) 4.887 5.308 ( 0.201 -3.867 -0.018) 3.873 5.370 ( 0.236 -2.862 0.014) 2.872 5.503 ( -0.210 -5.404 0.374) 5.421 5.513 ( -0.453 -6.680 -0.211) 6.699 ======================= Grid point 9 (7/35) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 0.000 14.244 0.000) 14.244 1.050 ( 0.000 4.970 0.000) 4.970 1.060 ( 0.000 7.983 0.000) 7.983 1.095 ( 0.000 9.822 0.000) 9.822 1.103 ( 0.000 9.815 0.000) 9.815 1.123 ( 0.000 8.943 0.000) 8.943 1.128 ( 0.000 11.460 0.000) 11.460 1.166 ( 0.000 13.442 0.000) 13.442 1.206 ( 0.000 3.318 0.000) 3.318 1.269 ( 0.000 4.404 0.000) 4.404 1.274 ( 0.000 10.295 0.000) 10.295 1.341 ( 0.000 13.389 0.000) 13.389 1.395 ( 0.000 11.097 0.000) 11.097 1.405 ( 0.000 6.883 0.000) 6.883 1.408 ( 0.000 2.977 0.000) 2.977 1.461 ( 0.000 5.697 0.000) 5.697 1.471 ( 0.000 13.198 0.000) 13.198 1.499 ( 0.000 2.486 0.000) 2.486 1.518 ( 0.000 0.487 0.000) 0.487 1.615 ( 0.000 3.180 0.000) 3.180 1.653 ( 0.000 1.879 0.000) 1.879 1.674 ( 0.000 5.674 0.000) 5.674 1.683 ( 0.000 2.118 0.000) 2.118 1.708 ( 0.000 6.242 0.000) 6.242 1.764 ( 0.000 3.607 0.000) 3.607 1.772 ( 0.000 0.415 0.000) 0.415 1.811 ( 0.000 3.333 0.000) 3.333 1.836 ( 0.000 5.171 0.000) 5.171 1.849 ( 0.000 3.990 0.000) 3.990 1.856 ( 0.000 8.383 0.000) 8.383 1.891 ( 0.000 4.175 0.000) 4.175 1.917 ( 0.000 7.820 0.000) 7.820 1.925 ( 0.000 9.121 0.000) 9.121 1.949 ( 0.000 5.388 0.000) 5.388 1.976 ( 0.000 6.838 0.000) 6.838 1.991 ( 0.000 7.007 0.000) 7.007 2.038 ( 0.000 1.361 0.000) 1.361 2.052 ( 0.000 6.336 0.000) 6.336 2.062 ( 0.000 4.038 0.000) 4.038 2.152 ( 0.000 -0.420 0.000) 0.420 2.170 ( 0.000 0.894 0.000) 0.894 2.247 ( 0.000 -2.272 0.000) 2.272 2.266 ( 0.000 2.080 0.000) 2.080 2.309 ( 0.000 -0.219 0.000) 0.219 2.320 ( 0.000 0.075 0.000) 0.075 2.363 ( 0.000 2.107 0.000) 2.107 2.369 ( 0.000 0.121 0.000) 0.121 2.440 ( 0.000 1.084 0.000) 1.084 2.466 ( 0.000 0.020 0.000) 0.020 2.511 ( 0.000 -0.624 0.000) 0.624 2.576 ( 0.000 0.595 0.000) 0.595 2.598 ( 0.000 1.617 0.000) 1.617 2.613 ( 0.000 -6.387 0.000) 6.387 2.646 ( 0.000 -0.847 0.000) 0.847 2.687 ( 0.000 10.099 0.000) 10.099 2.739 ( 0.000 3.621 0.000) 3.621 2.749 ( 0.000 -0.832 0.000) 0.832 2.760 ( 0.000 2.094 0.000) 2.094 2.850 ( 0.000 -0.154 0.000) 0.154 2.864 ( 0.000 -4.546 0.000) 4.546 2.912 ( 0.000 -2.769 0.000) 2.769 2.943 ( 0.000 -4.096 0.000) 4.096 2.978 ( 0.000 -4.350 0.000) 4.350 3.004 ( 0.000 -1.462 0.000) 1.462 3.007 ( 0.000 1.261 0.000) 1.261 3.055 ( 0.000 0.951 0.000) 0.951 3.106 ( 0.000 1.786 0.000) 1.786 3.148 ( 0.000 0.344 0.000) 0.344 3.176 ( 0.000 -2.166 0.000) 2.166 3.180 ( 0.000 -1.249 0.000) 1.249 3.186 ( 0.000 -1.197 0.000) 1.197 3.211 ( 0.000 3.657 0.000) 3.657 3.227 ( 0.000 3.970 0.000) 3.970 3.235 ( 0.000 0.180 0.000) 0.180 3.247 ( 0.000 -2.838 0.000) 2.838 3.333 ( 0.000 -2.610 0.000) 2.610 3.397 ( 0.000 -1.075 0.000) 1.075 3.447 ( 0.000 4.013 0.000) 4.013 3.473 ( 0.000 -1.746 0.000) 1.746 3.551 ( 0.000 -6.582 0.000) 6.582 3.572 ( 0.000 -0.546 0.000) 0.546 3.606 ( 0.000 -5.259 0.000) 5.259 3.702 ( 0.000 -4.959 0.000) 4.959 3.716 ( 0.000 -1.822 0.000) 1.822 3.737 ( 0.000 -1.075 0.000) 1.075 3.763 ( 0.000 -0.373 0.000) 0.373 3.763 ( 0.000 0.201 0.000) 0.201 3.778 ( 0.000 -2.040 0.000) 2.040 3.793 ( 0.000 -1.477 0.000) 1.477 3.854 ( 0.000 -0.008 0.000) 0.008 3.870 ( 0.000 1.884 0.000) 1.884 3.879 ( 0.000 -0.105 0.000) 0.105 3.899 ( 0.000 -1.836 0.000) 1.836 3.910 ( 0.000 1.471 0.000) 1.471 3.939 ( 0.000 -3.025 0.000) 3.025 3.955 ( 0.000 1.088 0.000) 1.088 3.998 ( 0.000 0.103 0.000) 0.103 4.021 ( 0.000 1.103 0.000) 1.103 4.044 ( 0.000 -0.640 0.000) 0.640 4.070 ( 0.000 -0.925 0.000) 0.925 4.076 ( 0.000 1.699 0.000) 1.699 4.115 ( 0.000 4.453 0.000) 4.453 4.158 ( 0.000 -2.241 0.000) 2.241 4.164 ( 0.000 3.253 0.000) 3.253 4.214 ( 0.000 -4.884 0.000) 4.884 4.253 ( 0.000 1.210 0.000) 1.210 4.293 ( 0.000 1.048 0.000) 1.048 4.326 ( 0.000 0.740 0.000) 0.740 4.350 ( 0.000 -0.719 0.000) 0.719 4.375 ( 0.000 0.727 0.000) 0.727 4.397 ( 0.000 0.884 0.000) 0.884 4.405 ( 0.000 0.542 0.000) 0.542 4.465 ( 0.000 -1.466 0.000) 1.466 4.466 ( 0.000 -2.037 0.000) 2.037 4.487 ( 0.000 -5.562 0.000) 5.562 4.487 ( 0.000 -1.842 0.000) 1.842 4.514 ( 0.000 -1.908 0.000) 1.908 4.535 ( 0.000 1.093 0.000) 1.093 4.543 ( 0.000 -5.233 0.000) 5.233 4.613 ( 0.000 -2.885 0.000) 2.885 4.623 ( 0.000 0.163 0.000) 0.163 4.652 ( 0.000 -5.836 0.000) 5.836 4.691 ( 0.000 -2.915 0.000) 2.915 4.738 ( 0.000 -5.035 0.000) 5.035 4.777 ( 0.000 -3.919 0.000) 3.919 4.851 ( 0.000 -11.642 0.000) 11.642 4.867 ( 0.000 -3.774 0.000) 3.774 4.980 ( 0.000 -4.607 0.000) 4.607 5.011 ( 0.000 -2.177 0.000) 2.177 5.038 ( 0.000 -4.675 0.000) 4.675 5.059 ( 0.000 -4.218 0.000) 4.218 5.126 ( 0.000 -4.526 0.000) 4.526 5.171 ( 0.000 -2.700 0.000) 2.700 5.229 ( 0.000 -1.808 0.000) 1.808 5.243 ( 0.000 -2.762 0.000) 2.762 5.311 ( 0.000 -2.526 0.000) 2.526 5.394 ( 0.000 -5.534 0.000) 5.534 5.409 ( 0.000 -4.291 0.000) 4.291 ======================= Grid point 10 (8/35) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 0.674 13.393 -1.770) 13.526 0.920 ( -2.625 13.894 2.035) 14.285 0.975 ( -6.117 12.172 -1.432) 13.698 1.033 ( -4.733 17.516 2.307) 18.290 1.095 ( 1.757 16.451 0.136) 16.545 1.136 ( -0.005 10.573 1.711) 10.711 1.202 ( 0.069 3.675 -1.691) 4.046 1.215 ( -0.983 7.200 -0.974) 7.331 1.241 ( 2.810 6.561 -0.903) 7.194 1.262 ( 1.390 6.268 -3.126) 7.141 1.328 ( 3.464 6.173 2.175) 7.406 1.345 ( -0.792 10.168 0.812) 10.231 1.369 ( 2.511 10.037 1.244) 10.421 1.402 ( -0.113 4.780 1.434) 4.992 1.421 ( -1.880 3.535 -1.436) 4.253 1.440 ( -1.839 4.329 -0.871) 4.783 1.464 ( 3.510 3.005 0.393) 4.637 1.510 ( 0.603 4.682 2.770) 5.473 1.563 ( 1.341 4.403 -0.512) 4.631 1.587 ( -1.986 2.022 -0.727) 2.926 1.606 ( -1.780 2.094 -2.018) 3.410 1.664 ( -1.500 2.359 -0.055) 2.796 1.703 ( -1.875 1.259 -1.284) 2.598 1.723 ( -0.868 6.290 -0.557) 6.374 1.742 ( 1.254 4.348 -1.242) 4.692 1.756 ( -0.433 5.387 1.317) 5.562 1.787 ( -0.305 1.968 0.986) 2.222 1.802 ( -0.967 4.669 1.497) 4.998 1.838 ( -0.428 4.324 -2.589) 5.057 1.869 ( 0.129 5.569 3.304) 6.477 1.890 ( -1.020 7.239 -0.236) 7.314 1.928 ( -0.297 7.477 -0.132) 7.485 1.939 ( -1.027 10.781 -0.983) 10.875 1.991 ( 3.827 3.117 1.393) 5.129 2.007 ( 1.617 8.373 -1.234) 8.617 2.015 ( 3.653 0.918 1.620) 4.100 2.056 ( 1.655 1.452 -0.172) 2.209 2.092 ( 0.985 4.303 -0.763) 4.480 2.108 ( 4.006 8.491 -0.526) 9.404 2.134 ( -1.632 1.164 0.523) 2.072 2.155 ( 1.210 0.644 -1.786) 2.251 2.221 ( -3.448 3.865 0.708) 5.227 2.249 ( -1.573 0.492 1.420) 2.175 2.284 ( -3.302 -0.464 -0.072) 3.335 2.321 ( 3.369 -0.772 -0.556) 3.500 2.365 ( -0.798 1.131 0.354) 1.429 2.396 ( 1.800 1.935 -0.113) 2.645 2.416 ( -1.784 1.433 0.165) 2.294 2.461 ( -2.262 -2.070 0.417) 3.095 2.495 ( -3.198 -3.705 -0.904) 4.978 2.521 ( 0.221 -0.857 -0.288) 0.931 2.568 ( -1.386 -1.199 -0.255) 1.850 2.579 ( -1.925 -0.089 -0.625) 2.026 2.662 ( 2.125 0.281 0.671) 2.246 2.707 ( -0.165 -0.929 -0.628) 1.133 2.737 ( -0.150 6.342 0.172) 6.347 2.792 ( 5.579 12.181 -0.044) 13.398 2.817 ( 3.185 -1.027 1.357) 3.612 2.854 ( -1.997 -2.968 0.047) 3.578 2.883 ( -0.431 0.955 -0.091) 1.052 2.923 ( 0.492 0.687 0.357) 0.917 2.949 ( 0.385 3.907 0.318) 3.939 2.976 ( 0.175 3.414 -2.430) 4.194 2.999 ( -0.608 1.963 1.628) 2.622 3.041 ( 0.187 0.020 1.055) 1.071 3.064 ( -2.645 -0.413 -0.556) 2.734 3.072 ( 3.525 -0.681 0.588) 3.638 3.118 ( -0.309 -0.174 -1.306) 1.354 3.158 ( -2.242 -1.326 -1.102) 2.828 3.187 ( 1.549 -2.167 0.089) 2.665 3.210 ( 0.413 -2.606 -1.050) 2.840 3.214 ( 0.334 -2.905 0.250) 2.934 3.238 ( 3.285 -2.723 2.214) 4.807 3.283 ( -0.481 -2.209 0.679) 2.360 3.283 ( 2.368 -5.529 -0.783) 6.065 3.336 ( 1.825 -1.796 0.024) 2.561 3.367 ( -2.408 -2.550 -0.465) 3.538 3.439 ( 1.187 -2.447 0.857) 2.852 3.474 ( -4.129 -7.523 -0.456) 8.594 3.537 ( 2.097 -0.728 -0.507) 2.276 3.584 ( -0.645 -6.143 -0.369) 6.188 3.623 ( 0.904 -0.325 0.057) 0.962 3.668 ( -2.840 0.808 0.875) 3.079 3.712 ( -0.775 3.262 -0.711) 3.427 3.721 ( 0.538 -2.687 -0.625) 2.811 3.742 ( -0.680 0.551 0.837) 1.211 3.766 ( -0.774 -1.360 0.079) 1.567 3.772 ( -0.886 -0.050 -0.021) 0.887 3.787 ( 0.581 -2.080 -0.003) 2.160 3.812 ( -0.851 -0.708 -0.069) 1.109 3.850 ( -3.224 -3.672 0.403) 4.903 3.866 ( 1.115 -0.912 0.063) 1.442 3.868 ( -1.349 0.893 -0.475) 1.687 3.924 ( -0.664 0.663 0.588) 1.107 3.978 ( 1.564 0.911 0.134) 1.815 3.991 ( 0.813 -2.269 -0.505) 2.462 3.993 ( 0.188 2.825 -0.112) 2.834 4.016 ( -0.739 0.795 0.775) 1.334 4.043 ( 0.495 -0.890 -0.662) 1.215 4.061 ( 1.021 1.064 -0.687) 1.627 4.075 ( 0.189 3.858 0.933) 3.973 4.122 ( -0.104 3.218 0.420) 3.247 4.150 ( -1.488 -2.164 -0.629) 2.701 4.170 ( 0.526 2.070 0.686) 2.243 4.203 ( -0.065 -1.792 1.273) 2.199 4.229 ( -1.996 -0.601 -1.963) 2.863 4.270 ( -0.669 -0.342 -1.658) 1.821 4.303 ( -0.899 1.534 1.708) 2.466 4.355 ( 0.132 0.924 -0.502) 1.060 4.383 ( 0.056 -0.105 -0.481) 0.495 4.394 ( 0.012 -0.910 -0.149) 0.922 4.447 ( 0.697 -0.273 1.120) 1.347 4.457 ( 1.775 -2.793 1.663) 3.704 4.478 ( -0.330 -3.655 -1.019) 3.809 4.484 ( 0.291 -3.465 -1.020) 3.624 4.499 ( 0.275 -3.913 0.228) 3.929 4.528 ( 0.656 -1.684 -0.479) 1.869 4.546 ( 0.872 1.211 0.744) 1.668 4.553 ( 0.756 -5.709 0.202) 5.763 4.592 ( -0.736 -3.682 -0.820) 3.843 4.611 ( -1.876 -3.996 -0.079) 4.415 4.649 ( 0.726 -0.111 -0.181) 0.756 4.710 ( 0.886 -2.949 -0.381) 3.102 4.733 ( -0.246 -4.201 1.552) 4.485 4.813 ( 2.166 -5.009 -1.077) 5.563 4.841 ( -0.755 -7.196 0.819) 7.282 4.889 ( 2.322 -6.262 -1.723) 6.897 4.960 ( -3.178 -5.969 0.750) 6.804 4.984 ( -1.420 -3.740 2.256) 4.593 5.026 ( 0.820 -1.643 0.305) 1.862 5.067 ( -0.021 -4.598 -2.470) 5.220 5.116 ( -0.653 -3.897 0.168) 3.955 5.204 ( 1.942 -3.595 -0.339) 4.099 5.223 ( -0.385 -1.871 1.038) 2.174 5.238 ( -0.438 -3.209 -0.086) 3.240 5.320 ( 0.545 -2.301 -0.017) 2.365 5.394 ( -0.084 -4.963 0.146) 4.966 5.408 ( -0.022 -4.133 -0.328) 4.146 ======================= Grid point 12 (9/35) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 0.000 8.279 0.000) 8.279 1.131 ( 0.000 1.812 0.000) 1.812 1.151 ( 0.000 -0.441 0.000) 0.441 1.198 ( 0.000 5.938 0.000) 5.938 1.225 ( 0.000 2.960 0.000) 2.960 1.302 ( 0.000 8.125 0.000) 8.125 1.339 ( 0.000 7.829 0.000) 7.829 1.349 ( 0.000 2.281 0.000) 2.281 1.369 ( 0.000 11.448 0.000) 11.448 1.397 ( 0.000 3.577 0.000) 3.577 1.416 ( 0.000 5.116 0.000) 5.116 1.424 ( 0.000 4.338 0.000) 4.338 1.487 ( 0.000 2.081 0.000) 2.081 1.502 ( 0.000 -3.084 0.000) 3.084 1.543 ( 0.000 1.864 0.000) 1.864 1.545 ( 0.000 4.963 0.000) 4.963 1.589 ( 0.000 1.948 0.000) 1.948 1.590 ( 0.000 6.232 0.000) 6.232 1.614 ( 0.000 2.147 0.000) 2.147 1.666 ( 0.000 0.186 0.000) 0.186 1.680 ( 0.000 3.878 0.000) 3.878 1.690 ( 0.000 -0.261 0.000) 0.261 1.712 ( 0.000 -1.580 0.000) 1.580 1.752 ( 0.000 -2.293 0.000) 2.293 1.796 ( 0.000 -0.522 0.000) 0.522 1.796 ( 0.000 -0.244 0.000) 0.244 1.839 ( 0.000 -3.882 0.000) 3.882 1.861 ( 0.000 4.503 0.000) 4.503 1.868 ( 0.000 2.316 0.000) 2.316 1.892 ( 0.000 0.618 0.000) 0.618 1.962 ( 0.000 -0.415 0.000) 0.415 2.002 ( 0.000 -3.841 0.000) 3.841 2.042 ( 0.000 6.248 0.000) 6.248 2.058 ( 0.000 -0.475 0.000) 0.475 2.113 ( 0.000 7.194 0.000) 7.194 2.114 ( 0.000 8.397 0.000) 8.397 2.132 ( 0.000 -2.708 0.000) 2.708 2.139 ( 0.000 7.399 0.000) 7.399 2.143 ( 0.000 -0.489 0.000) 0.489 2.185 ( 0.000 -0.579 0.000) 0.579 2.224 ( 0.000 7.720 0.000) 7.720 2.242 ( 0.000 8.566 0.000) 8.566 2.272 ( 0.000 0.414 0.000) 0.414 2.294 ( 0.000 0.228 0.000) 0.228 2.372 ( 0.000 1.151 0.000) 1.151 2.380 ( 0.000 6.705 0.000) 6.705 2.414 ( 0.000 5.093 0.000) 5.093 2.434 ( 0.000 -3.681 0.000) 3.681 2.504 ( 0.000 3.735 0.000) 3.735 2.510 ( 0.000 1.809 0.000) 1.809 2.526 ( 0.000 -0.497 0.000) 0.497 2.554 ( 0.000 -0.925 0.000) 0.925 2.558 ( 0.000 -2.219 0.000) 2.219 2.605 ( 0.000 -1.889 0.000) 1.889 2.699 ( 0.000 -0.254 0.000) 0.254 2.726 ( 0.000 -1.297 0.000) 1.297 2.762 ( 0.000 -0.299 0.000) 0.299 2.799 ( 0.000 -1.219 0.000) 1.219 2.827 ( 0.000 -0.637 0.000) 0.637 2.863 ( 0.000 -1.042 0.000) 1.042 2.871 ( 0.000 -2.669 0.000) 2.669 2.958 ( 0.000 0.230 0.000) 0.230 2.981 ( 0.000 0.282 0.000) 0.282 3.000 ( 0.000 -5.680 0.000) 5.680 3.015 ( 0.000 1.397 0.000) 1.397 3.032 ( 0.000 -0.421 0.000) 0.421 3.093 ( 0.000 -2.238 0.000) 2.238 3.099 ( 0.000 -5.173 0.000) 5.173 3.135 ( 0.000 2.968 0.000) 2.968 3.166 ( 0.000 2.454 0.000) 2.454 3.186 ( 0.000 -2.778 0.000) 2.778 3.191 ( 0.000 2.186 0.000) 2.186 3.236 ( 0.000 1.026 0.000) 1.026 3.241 ( 0.000 0.087 0.000) 0.087 3.323 ( 0.000 3.075 0.000) 3.075 3.341 ( 0.000 -1.090 0.000) 1.090 3.379 ( 0.000 1.203 0.000) 1.203 3.387 ( 0.000 -6.786 0.000) 6.786 3.458 ( 0.000 -2.154 0.000) 2.154 3.540 ( 0.000 -1.165 0.000) 1.165 3.568 ( 0.000 5.048 0.000) 5.048 3.617 ( 0.000 6.536 0.000) 6.536 3.697 ( 0.000 -0.376 0.000) 0.376 3.705 ( 0.000 -0.581 0.000) 0.581 3.706 ( 0.000 1.337 0.000) 1.337 3.744 ( 0.000 -0.595 0.000) 0.595 3.759 ( 0.000 2.060 0.000) 2.060 3.786 ( 0.000 2.111 0.000) 2.111 3.809 ( 0.000 1.729 0.000) 1.729 3.810 ( 0.000 -0.713 0.000) 0.713 3.820 ( 0.000 -1.096 0.000) 1.096 3.834 ( 0.000 -2.008 0.000) 2.008 3.873 ( 0.000 -1.822 0.000) 1.822 3.879 ( 0.000 -4.870 0.000) 4.870 3.946 ( 0.000 -0.244 0.000) 0.244 3.976 ( 0.000 -0.445 0.000) 0.445 3.987 ( 0.000 3.268 0.000) 3.268 4.036 ( 0.000 1.226 0.000) 1.226 4.062 ( 0.000 2.109 0.000) 2.109 4.076 ( 0.000 2.131 0.000) 2.131 4.103 ( 0.000 -2.922 0.000) 2.922 4.128 ( 0.000 -5.298 0.000) 5.298 4.148 ( 0.000 -1.389 0.000) 1.389 4.153 ( 0.000 -3.311 0.000) 3.311 4.225 ( 0.000 2.955 0.000) 2.955 4.231 ( 0.000 -2.242 0.000) 2.242 4.249 ( 0.000 -2.631 0.000) 2.631 4.318 ( 0.000 -2.913 0.000) 2.913 4.333 ( 0.000 -2.056 0.000) 2.056 4.377 ( 0.000 -0.326 0.000) 0.326 4.378 ( 0.000 -2.329 0.000) 2.329 4.391 ( 0.000 -1.966 0.000) 1.966 4.398 ( 0.000 0.876 0.000) 0.876 4.422 ( 0.000 -0.827 0.000) 0.827 4.433 ( 0.000 0.888 0.000) 0.888 4.458 ( 0.000 -1.375 0.000) 1.375 4.482 ( 0.000 -0.164 0.000) 0.164 4.517 ( 0.000 -4.345 0.000) 4.345 4.540 ( 0.000 -5.300 0.000) 5.300 4.554 ( 0.000 0.909 0.000) 0.909 4.589 ( 0.000 1.782 0.000) 1.782 4.631 ( 0.000 0.455 0.000) 0.455 4.652 ( 0.000 -2.338 0.000) 2.338 4.683 ( 0.000 -3.846 0.000) 3.846 4.689 ( 0.000 -0.488 0.000) 0.488 4.750 ( 0.000 -0.078 0.000) 0.078 4.797 ( 0.000 -2.813 0.000) 2.813 4.913 ( 0.000 -2.243 0.000) 2.243 4.937 ( 0.000 -5.570 0.000) 5.570 4.964 ( 0.000 -2.398 0.000) 2.398 5.013 ( 0.000 -0.989 0.000) 0.989 5.059 ( 0.000 -2.474 0.000) 2.474 5.125 ( 0.000 -1.985 0.000) 1.985 5.193 ( 0.000 -2.439 0.000) 2.439 5.209 ( 0.000 -0.183 0.000) 0.183 5.267 ( 0.000 -1.933 0.000) 1.933 5.303 ( 0.000 -3.692 0.000) 3.692 5.338 ( 0.000 -3.018 0.000) 3.018 ======================= Grid point 13 (10/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( -0.218 6.957 -0.038) 6.960 1.112 ( -2.007 2.277 -0.162) 3.040 1.160 ( 1.861 6.645 0.309) 6.908 1.193 ( -0.228 2.330 -0.611) 2.420 1.259 ( 2.038 4.162 1.291) 4.810 1.294 ( -1.385 1.773 -0.631) 2.336 1.336 ( 0.083 6.636 -0.633) 6.667 1.363 ( -1.965 8.049 -0.400) 8.295 1.364 ( 1.161 5.807 -0.071) 5.923 1.402 ( 1.082 9.202 0.392) 9.274 1.413 ( 1.091 0.781 0.947) 1.642 1.442 ( 1.545 1.803 -0.315) 2.395 1.465 ( -0.708 0.252 0.847) 1.133 1.490 ( -2.383 -0.044 -0.391) 2.415 1.523 ( -0.886 1.678 -1.760) 2.588 1.540 ( -1.179 0.385 1.798) 2.185 1.571 ( 0.144 4.736 0.196) 4.742 1.584 ( -0.976 1.738 -1.042) 2.250 1.595 ( -2.424 2.136 -0.553) 3.278 1.621 ( -1.134 4.571 0.938) 4.802 1.641 ( -2.611 4.792 -0.131) 5.459 1.690 ( 0.339 1.672 0.926) 1.941 1.712 ( 0.176 1.736 -1.423) 2.252 1.770 ( 0.409 -0.773 0.918) 1.268 1.783 ( 0.614 -0.099 -1.717) 1.826 1.809 ( -1.147 0.583 0.850) 1.542 1.835 ( -0.026 -0.403 1.021) 1.098 1.869 ( 0.477 1.962 1.582) 2.565 1.910 ( 4.160 -1.660 0.693) 4.532 1.921 ( 1.825 4.220 -0.145) 4.600 1.960 ( -2.084 0.169 -1.700) 2.695 1.989 ( -0.171 -0.952 -1.621) 1.888 2.035 ( -0.138 3.287 0.167) 3.294 2.076 ( -0.161 -3.342 -0.867) 3.457 2.098 ( 0.290 5.555 -0.189) 5.565 2.137 ( 1.183 3.395 -0.238) 3.603 2.155 ( 1.972 11.217 -1.093) 11.441 2.169 ( 1.679 1.347 -0.484) 2.206 2.179 ( 0.985 5.342 1.740) 5.704 2.197 ( -0.378 3.147 0.537) 3.215 2.222 ( 2.647 -3.462 2.295) 4.926 2.251 ( 1.129 5.450 -0.529) 5.590 2.273 ( 0.740 1.103 0.389) 1.384 2.299 ( -3.047 6.382 -0.049) 7.072 2.315 ( -1.887 3.413 -1.122) 4.058 2.353 ( -1.076 -1.280 0.536) 1.756 2.375 ( -1.592 -2.271 -1.482) 3.145 2.400 ( -1.399 -2.193 0.399) 2.632 2.479 ( -4.450 2.598 0.043) 5.153 2.517 ( 0.584 0.408 -1.008) 1.234 2.527 ( 0.670 5.675 1.564) 5.924 2.552 ( -0.074 1.166 -0.183) 1.182 2.575 ( 0.234 2.930 0.083) 2.941 2.631 ( 3.040 -2.813 -0.777) 4.214 2.683 ( -1.584 -1.225 1.329) 2.404 2.768 ( 1.207 -0.262 -0.192) 1.250 2.775 ( 0.971 0.487 -0.464) 1.181 2.817 ( 0.086 -0.152 0.622) 0.646 2.837 ( 0.435 -0.793 0.601) 1.086 2.888 ( 6.871 -4.573 0.997) 8.314 2.929 ( 1.911 -3.478 -0.940) 4.078 2.968 ( 0.049 -4.093 -1.168) 4.257 2.988 ( 1.499 -0.642 -0.179) 1.641 3.009 ( 0.520 -2.149 0.362) 2.240 3.045 ( 1.711 0.645 3.227) 3.709 3.077 ( -0.794 -5.047 -1.994) 5.485 3.087 ( -1.549 -1.436 -0.890) 2.292 3.114 ( 2.046 -2.612 -1.020) 3.471 3.131 ( 0.148 -2.922 -0.871) 3.053 3.162 ( 1.667 -2.188 0.816) 2.869 3.185 ( 1.189 2.179 -0.627) 2.560 3.217 ( 1.126 3.100 -0.229) 3.306 3.230 ( -0.273 -0.039 0.059) 0.282 3.247 ( -0.458 2.687 0.029) 2.725 3.257 ( -2.071 -1.992 0.030) 2.874 3.299 ( -4.423 6.076 -0.176) 7.518 3.346 ( 0.605 -1.746 0.303) 1.873 3.399 ( -2.300 4.141 1.755) 5.052 3.420 ( -6.588 -0.724 -0.201) 6.631 3.475 ( 3.697 -0.968 0.792) 3.903 3.539 ( -3.574 2.190 -0.950) 4.298 3.647 ( 0.447 2.249 -0.375) 2.324 3.677 ( -1.573 0.546 0.186) 1.676 3.694 ( -1.843 1.910 0.150) 2.659 3.713 ( -0.453 1.023 -0.108) 1.124 3.734 ( 2.827 -1.665 0.525) 3.323 3.771 ( -0.079 -2.575 0.678) 2.664 3.786 ( -1.414 -0.060 -0.114) 1.419 3.790 ( -1.596 0.857 -0.367) 1.848 3.820 ( 0.330 -1.563 -0.203) 1.610 3.830 ( 1.556 2.886 -0.675) 3.347 3.849 ( 0.532 -1.700 0.032) 1.781 3.865 ( 1.239 3.105 0.015) 3.343 3.911 ( 0.883 -3.702 0.124) 3.808 3.946 ( 0.488 0.367 0.074) 0.615 3.963 ( -1.345 1.996 0.127) 2.410 3.983 ( 0.794 -0.560 -0.529) 1.106 4.017 ( -1.908 0.369 0.649) 2.049 4.094 ( 1.289 0.751 1.213) 1.923 4.096 ( 1.913 1.854 -0.973) 2.836 4.117 ( 1.490 -0.506 -0.118) 1.578 4.125 ( -0.138 -2.909 0.047) 2.912 4.146 ( -0.548 -3.784 0.249) 3.832 4.150 ( 0.149 -1.674 -0.213) 1.694 4.200 ( -2.121 1.811 0.256) 2.801 4.214 ( -1.097 -0.695 -0.937) 1.602 4.252 ( 0.300 -2.583 0.158) 2.606 4.315 ( -0.009 -2.707 -0.061) 2.708 4.342 ( 0.540 -2.470 -0.951) 2.701 4.363 ( -0.348 -1.140 1.151) 1.657 4.371 ( -0.577 -1.229 0.316) 1.394 4.392 ( -0.242 -1.810 -0.001) 1.827 4.409 ( 1.195 -2.383 -1.577) 3.097 4.431 ( 0.203 -0.450 0.276) 0.565 4.434 ( -0.045 1.301 0.160) 1.312 4.449 ( -0.398 -1.234 0.386) 1.353 4.468 ( -2.523 -2.913 -0.213) 3.859 4.486 ( -0.280 -2.615 1.064) 2.837 4.529 ( -0.994 -0.962 -0.909) 1.655 4.542 ( -0.418 -2.854 -0.249) 2.895 4.599 ( 0.434 1.770 0.157) 1.829 4.624 ( -0.266 -2.452 0.356) 2.492 4.676 ( 1.514 -1.604 -0.017) 2.206 4.693 ( 0.062 -2.571 1.090) 2.793 4.714 ( 1.508 0.554 -0.023) 1.606 4.776 ( 2.885 -2.205 -2.123) 4.206 4.806 ( 0.656 -2.357 -0.124) 2.450 4.863 ( -4.504 -4.004 1.599) 6.235 4.923 ( 0.455 -2.538 0.067) 2.579 4.993 ( 0.967 -1.927 -0.056) 2.157 5.012 ( -0.320 -1.392 -0.875) 1.675 5.058 ( -0.031 -2.063 0.255) 2.079 5.139 ( 0.988 -2.934 0.650) 3.164 5.181 ( -0.797 -2.511 -0.093) 2.636 5.203 ( -0.352 -0.215 -0.133) 0.434 5.277 ( 0.536 -2.100 0.004) 2.167 5.312 ( 0.511 -3.476 0.075) 3.514 5.340 ( 0.137 -2.937 -0.207) 2.948 ======================= Grid point 15 (11/35) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 0.000 -4.372 0.000) 4.372 1.072 ( 0.000 -5.416 0.000) 5.416 1.185 ( 0.000 0.722 0.000) 0.722 1.274 ( 0.000 -7.233 0.000) 7.233 1.294 ( 0.000 -0.403 0.000) 0.403 1.315 ( 0.000 -2.936 0.000) 2.936 1.352 ( 0.000 -3.052 0.000) 3.052 1.365 ( 0.000 -3.736 0.000) 3.736 1.383 ( 0.000 0.412 0.000) 0.412 1.446 ( 0.000 4.267 0.000) 4.267 1.465 ( 0.000 1.777 0.000) 1.777 1.473 ( 0.000 -2.728 0.000) 2.728 1.532 ( 0.000 2.728 0.000) 2.728 1.532 ( 0.000 -0.016 0.000) 0.016 1.553 ( 0.000 4.331 0.000) 4.331 1.569 ( 0.000 1.875 0.000) 1.875 1.591 ( 0.000 0.558 0.000) 0.558 1.618 ( 0.000 -0.683 0.000) 0.683 1.635 ( 0.000 0.619 0.000) 0.619 1.668 ( 0.000 1.398 0.000) 1.398 1.681 ( 0.000 1.404 0.000) 1.404 1.706 ( 0.000 2.475 0.000) 2.475 1.742 ( 0.000 -0.536 0.000) 0.536 1.764 ( 0.000 -1.417 0.000) 1.417 1.775 ( 0.000 -1.091 0.000) 1.091 1.805 ( 0.000 4.336 0.000) 4.336 1.853 ( 0.000 2.960 0.000) 2.960 1.861 ( 0.000 -3.802 0.000) 3.802 1.884 ( 0.000 -0.230 0.000) 0.230 1.909 ( 0.000 0.434 0.000) 0.434 1.928 ( 0.000 -2.390 0.000) 2.390 1.946 ( 0.000 -1.114 0.000) 1.114 2.058 ( 0.000 -1.028 0.000) 1.028 2.075 ( 0.000 -1.372 0.000) 1.372 2.106 ( 0.000 1.016 0.000) 1.016 2.129 ( 0.000 1.888 0.000) 1.888 2.213 ( 0.000 1.883 0.000) 1.883 2.219 ( 0.000 1.480 0.000) 1.480 2.239 ( 0.000 0.896 0.000) 0.896 2.260 ( 0.000 1.079 0.000) 1.079 2.279 ( 0.000 2.420 0.000) 2.420 2.305 ( 0.000 0.974 0.000) 0.974 2.312 ( 0.000 3.577 0.000) 3.577 2.328 ( 0.000 5.061 0.000) 5.061 2.409 ( 0.000 0.148 0.000) 0.148 2.436 ( 0.000 5.483 0.000) 5.483 2.501 ( 0.000 -0.381 0.000) 0.381 2.545 ( 0.000 3.630 0.000) 3.630 2.546 ( 0.000 5.337 0.000) 5.337 2.558 ( 0.000 2.852 0.000) 2.852 2.574 ( 0.000 2.680 0.000) 2.680 2.592 ( 0.000 4.983 0.000) 4.983 2.604 ( 0.000 4.188 0.000) 4.188 2.625 ( 0.000 6.883 0.000) 6.883 2.685 ( 0.000 -1.109 0.000) 1.109 2.687 ( 0.000 -1.975 0.000) 1.975 2.777 ( 0.000 -1.040 0.000) 1.040 2.812 ( 0.000 2.789 0.000) 2.789 2.816 ( 0.000 -4.752 0.000) 4.752 2.847 ( 0.000 0.354 0.000) 0.354 2.865 ( 0.000 2.226 0.000) 2.226 2.887 ( 0.000 -0.923 0.000) 0.923 2.917 ( 0.000 -5.001 0.000) 5.001 2.974 ( 0.000 -2.123 0.000) 2.123 3.016 ( 0.000 -2.173 0.000) 2.173 3.019 ( 0.000 0.113 0.000) 0.113 3.036 ( 0.000 3.890 0.000) 3.890 3.061 ( 0.000 0.579 0.000) 0.579 3.100 ( 0.000 -3.978 0.000) 3.978 3.120 ( 0.000 -4.555 0.000) 4.555 3.169 ( 0.000 -2.056 0.000) 2.056 3.183 ( 0.000 -2.383 0.000) 2.383 3.228 ( 0.000 -6.995 0.000) 6.995 3.257 ( 0.000 -2.405 0.000) 2.405 3.295 ( 0.000 0.067 0.000) 0.067 3.317 ( 0.000 6.559 0.000) 6.559 3.374 ( 0.000 4.968 0.000) 4.968 3.414 ( 0.000 1.548 0.000) 1.548 3.537 ( 0.000 -0.380 0.000) 0.380 3.542 ( 0.000 -0.535 0.000) 0.535 3.573 ( 0.000 -6.029 0.000) 6.029 3.626 ( 0.000 -5.427 0.000) 5.427 3.673 ( 0.000 2.535 0.000) 2.535 3.673 ( 0.000 5.513 0.000) 5.513 3.758 ( 0.000 1.404 0.000) 1.404 3.767 ( 0.000 2.744 0.000) 2.744 3.795 ( 0.000 2.066 0.000) 2.066 3.818 ( 0.000 -2.557 0.000) 2.557 3.832 ( 0.000 0.963 0.000) 0.963 3.848 ( 0.000 0.784 0.000) 0.784 3.873 ( 0.000 2.765 0.000) 2.765 3.877 ( 0.000 2.175 0.000) 2.175 3.899 ( 0.000 4.084 0.000) 4.084 3.906 ( 0.000 2.619 0.000) 2.619 3.939 ( 0.000 -2.426 0.000) 2.426 3.957 ( 0.000 -3.571 0.000) 3.571 3.971 ( 0.000 -6.568 0.000) 6.568 3.988 ( 0.000 0.140 0.000) 0.140 4.001 ( 0.000 -1.932 0.000) 1.932 4.035 ( 0.000 -3.274 0.000) 3.274 4.077 ( 0.000 3.599 0.000) 3.599 4.091 ( 0.000 1.092 0.000) 1.092 4.109 ( 0.000 1.075 0.000) 1.075 4.117 ( 0.000 -0.112 0.000) 0.112 4.198 ( 0.000 -1.907 0.000) 1.907 4.262 ( 0.000 -0.146 0.000) 0.146 4.272 ( 0.000 0.054 0.000) 0.054 4.277 ( 0.000 -0.070 0.000) 0.070 4.295 ( 0.000 1.854 0.000) 1.854 4.371 ( 0.000 0.968 0.000) 0.968 4.381 ( 0.000 0.107 0.000) 0.107 4.385 ( 0.000 0.486 0.000) 0.486 4.392 ( 0.000 0.300 0.000) 0.300 4.405 ( 0.000 0.068 0.000) 0.068 4.458 ( 0.000 0.211 0.000) 0.211 4.463 ( 0.000 1.276 0.000) 1.276 4.468 ( 0.000 0.244 0.000) 0.244 4.485 ( 0.000 -0.310 0.000) 0.310 4.492 ( 0.000 -0.229 0.000) 0.229 4.542 ( 0.000 -1.286 0.000) 1.286 4.598 ( 0.000 -2.155 0.000) 2.155 4.607 ( 0.000 -0.153 0.000) 0.153 4.626 ( 0.000 -1.451 0.000) 1.451 4.640 ( 0.000 -2.116 0.000) 2.116 4.693 ( 0.000 0.747 0.000) 0.747 4.738 ( 0.000 -1.395 0.000) 1.395 4.748 ( 0.000 -2.490 0.000) 2.490 4.816 ( 0.000 -6.101 0.000) 6.101 4.888 ( 0.000 -0.553 0.000) 0.553 4.920 ( 0.000 -1.960 0.000) 1.960 5.003 ( 0.000 -0.163 0.000) 0.163 5.023 ( 0.000 -1.294 0.000) 1.294 5.096 ( 0.000 -0.689 0.000) 0.689 5.143 ( 0.000 -2.461 0.000) 2.461 5.216 ( 0.000 0.628 0.000) 0.628 5.235 ( 0.000 -1.299 0.000) 1.299 5.248 ( 0.000 -1.737 0.000) 1.737 5.285 ( 0.000 -2.323 0.000) 2.323 ======================= Grid point 16 (12/35) ======================= q-point: ( 0.33 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( -0.199 -4.550 0.119) 4.556 1.062 ( -1.453 -4.757 -0.044) 4.974 1.151 ( 0.317 -4.494 0.073) 4.506 1.261 ( -1.401 -3.774 0.782) 4.101 1.264 ( -5.302 -8.384 0.067) 9.920 1.305 ( 0.194 -8.984 0.364) 8.994 1.324 ( -1.115 1.130 -0.951) 1.850 1.337 ( -2.159 -4.298 -1.524) 5.046 1.408 ( 2.461 4.433 0.231) 5.075 1.427 ( 1.179 3.945 1.409) 4.351 1.464 ( 1.558 4.377 0.884) 4.729 1.498 ( -1.236 1.859 -1.572) 2.730 1.525 ( 0.939 2.341 0.091) 2.524 1.533 ( -0.559 4.401 0.140) 4.438 1.540 ( -1.143 4.005 -0.113) 4.166 1.569 ( 0.159 2.295 -0.537) 2.362 1.596 ( -0.256 1.443 -0.164) 1.475 1.634 ( 1.137 -0.028 -0.262) 1.167 1.659 ( 0.960 2.674 0.600) 2.904 1.685 ( 1.307 0.208 0.995) 1.656 1.704 ( 1.546 0.908 1.176) 2.144 1.722 ( 0.645 -0.017 -0.970) 1.165 1.733 ( -0.386 -0.595 -0.611) 0.936 1.755 ( -0.224 -1.754 -0.013) 1.768 1.793 ( -0.393 3.635 -0.108) 3.658 1.810 ( 0.452 -2.527 0.079) 2.568 1.828 ( -1.108 0.720 -0.188) 1.335 1.861 ( -2.025 -0.184 1.237) 2.380 1.880 ( 2.701 0.108 -0.746) 2.805 1.939 ( 1.557 0.249 0.050) 1.577 1.956 ( 0.853 -1.111 0.174) 1.412 1.990 ( 3.600 -0.829 -1.393) 3.948 2.030 ( -2.053 -0.268 -0.701) 2.186 2.066 ( -2.362 -1.441 0.330) 2.787 2.111 ( 2.175 -1.454 0.320) 2.636 2.141 ( 0.865 -1.794 0.450) 2.042 2.203 ( -0.930 2.624 0.158) 2.789 2.211 ( -0.493 1.997 0.554) 2.130 2.242 ( -0.582 3.213 0.533) 3.309 2.255 ( 0.936 0.639 0.355) 1.188 2.271 ( -0.857 -0.086 0.574) 1.035 2.289 ( 2.058 -1.152 -1.128) 2.614 2.329 ( -3.222 1.968 -1.716) 4.147 2.348 ( 1.785 4.539 0.632) 4.918 2.393 ( 1.430 7.043 -0.167) 7.189 2.415 ( -1.796 3.905 0.679) 4.352 2.471 ( -2.497 3.922 -0.860) 4.728 2.498 ( -3.607 5.161 0.231) 6.301 2.502 ( -2.496 3.854 -0.136) 4.594 2.534 ( 0.124 0.879 -0.423) 0.984 2.579 ( 0.246 4.751 2.508) 5.378 2.603 ( 0.259 2.675 -1.009) 2.871 2.643 ( 2.283 3.057 -0.763) 3.891 2.663 ( 0.576 3.216 -0.463) 3.300 2.683 ( -0.365 0.321 0.208) 0.528 2.737 ( 3.965 -2.645 1.002) 4.871 2.788 ( 2.038 -2.883 0.560) 3.575 2.803 ( -0.858 -7.230 -0.315) 7.287 2.818 ( 1.558 1.348 -0.060) 2.061 2.858 ( 1.212 2.309 -0.238) 2.619 2.871 ( 0.204 2.676 0.897) 2.830 2.903 ( -0.753 -3.364 -0.706) 3.519 2.915 ( -0.275 -1.812 1.775) 2.552 2.962 ( -2.939 -2.778 -0.908) 4.145 2.968 ( -1.247 -4.347 -2.000) 4.945 3.010 ( -2.092 -4.837 -1.027) 5.369 3.032 ( -2.870 0.898 1.527) 3.373 3.079 ( -2.432 -4.098 -0.927) 4.854 3.100 ( 0.991 -0.006 -0.978) 1.392 3.147 ( 7.487 1.264 -0.780) 7.633 3.152 ( 3.638 -0.632 2.764) 4.612 3.200 ( 1.686 -1.560 0.612) 2.377 3.237 ( -0.283 -0.538 -1.303) 1.438 3.288 ( -1.458 -0.516 -0.269) 1.570 3.304 ( -3.024 2.000 1.491) 3.920 3.344 ( 1.842 -0.830 -0.433) 2.066 3.371 ( 1.880 2.289 -0.829) 3.075 3.410 ( -0.708 3.404 1.911) 3.967 3.435 ( -0.589 2.810 -1.395) 3.192 3.548 ( 0.062 0.089 -0.927) 0.933 3.605 ( -5.414 1.357 0.603) 5.614 3.649 ( 1.188 -5.483 0.603) 5.643 3.661 ( 2.800 -2.704 0.313) 3.905 3.698 ( 0.353 1.646 0.512) 1.760 3.737 ( 0.305 3.515 -1.120) 3.702 3.773 ( -1.409 1.064 0.565) 1.854 3.789 ( 1.046 3.762 0.055) 3.905 3.800 ( -0.118 1.683 0.656) 1.810 3.824 ( -1.148 1.738 0.297) 2.104 3.841 ( -1.382 5.100 -0.686) 5.328 3.846 ( -1.133 3.092 -0.214) 3.300 3.862 ( 0.041 2.152 0.008) 2.152 3.907 ( 0.026 -2.336 0.858) 2.488 3.947 ( 0.780 -0.116 0.213) 0.817 3.967 ( 1.656 -6.795 -0.363) 7.003 3.981 ( 2.620 2.061 -0.495) 3.370 3.990 ( 0.961 -3.855 -0.115) 3.974 3.997 ( 0.920 -0.134 -0.498) 1.054 4.004 ( -0.088 -0.785 -0.969) 1.250 4.025 ( -0.226 -3.376 0.467) 3.415 4.049 ( -1.482 1.215 -0.099) 1.919 4.077 ( -0.866 0.003 0.390) 0.950 4.129 ( 2.209 0.670 -0.714) 2.416 4.144 ( 1.657 0.698 0.622) 1.903 4.212 ( 0.229 -0.833 -0.787) 1.169 4.217 ( -3.419 -0.365 0.665) 3.502 4.237 ( -2.152 -2.147 0.163) 3.044 4.284 ( -0.169 1.154 -0.233) 1.189 4.299 ( 0.431 1.959 -0.745) 2.139 4.352 ( -1.312 -0.313 1.476) 2.000 4.363 ( -0.014 -0.710 0.603) 0.931 4.381 ( -0.506 0.421 -0.139) 0.673 4.402 ( 0.473 0.873 -0.435) 1.084 4.411 ( 0.289 -0.545 -0.034) 0.618 4.431 ( -1.329 -0.544 -0.177) 1.447 4.445 ( -1.380 -0.779 -0.229) 1.601 4.465 ( -0.210 1.646 0.215) 1.673 4.471 ( -0.199 1.076 -0.061) 1.096 4.498 ( 0.430 -0.229 0.030) 0.488 4.536 ( -1.671 0.212 0.133) 1.690 4.596 ( -0.084 -1.218 -0.060) 1.222 4.611 ( 0.407 -0.543 -0.788) 1.040 4.631 ( 1.659 -2.433 1.229) 3.190 4.663 ( 0.195 -1.394 0.029) 1.408 4.711 ( 1.375 -0.428 -2.029) 2.488 4.730 ( -0.123 -2.431 0.997) 2.630 4.769 ( 0.687 -2.372 0.365) 2.497 4.791 ( -1.413 -3.486 0.168) 3.765 4.891 ( 0.389 -0.640 -0.038) 0.750 4.944 ( 1.131 -2.777 -0.502) 3.040 4.997 ( -0.330 -0.272 0.042) 0.430 5.024 ( 0.088 -1.464 0.401) 1.520 5.099 ( 0.168 -0.840 0.238) 0.889 5.136 ( -0.437 -2.028 -0.118) 2.078 5.211 ( -0.279 0.859 -0.250) 0.938 5.239 ( 0.214 -1.554 0.221) 1.585 5.255 ( 0.414 -2.121 -0.150) 2.166 5.287 ( 0.117 -2.434 0.035) 2.438 ======================= Grid point 18 (13/35) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 0.000 -0.455 0.000) 0.455 1.003 ( 0.000 0.455 0.000) 0.455 1.161 ( 0.000 -1.348 0.000) 1.348 1.161 ( 0.000 1.348 0.000) 1.348 1.217 ( 0.000 -0.105 0.000) 0.105 1.217 ( 0.000 0.105 0.000) 0.105 1.372 ( 0.000 -2.131 0.000) 2.131 1.372 ( 0.000 2.131 0.000) 2.131 1.411 ( 0.000 -0.001 0.000) 0.001 1.411 ( 0.000 0.001 0.000) 0.001 1.495 ( 0.000 -0.032 0.000) 0.032 1.495 ( 0.000 0.032 0.000) 0.032 1.547 ( 0.000 -0.558 0.000) 0.558 1.547 ( 0.000 0.558 0.000) 0.558 1.596 ( 0.000 -0.174 0.000) 0.174 1.596 ( 0.000 0.174 0.000) 0.174 1.603 ( 0.000 -0.586 0.000) 0.586 1.603 ( 0.000 0.586 0.000) 0.586 1.689 ( 0.000 -3.658 0.000) 3.658 1.689 ( 0.000 3.658 0.000) 3.658 1.715 ( 0.000 -2.543 0.000) 2.543 1.715 ( 0.000 2.543 0.000) 2.543 1.736 ( 0.000 -0.926 0.000) 0.926 1.736 ( 0.000 0.926 0.000) 0.926 1.768 ( 0.000 -2.531 0.000) 2.531 1.768 ( 0.000 2.531 0.000) 2.531 1.877 ( 0.000 -1.107 0.000) 1.107 1.877 ( 0.000 1.107 0.000) 1.107 1.891 ( 0.000 -0.450 0.000) 0.450 1.891 ( 0.000 0.450 0.000) 0.450 1.918 ( 0.000 -2.045 0.000) 2.045 1.918 ( 0.000 2.045 0.000) 2.045 2.053 ( 0.000 -0.774 0.000) 0.774 2.053 ( 0.000 0.774 0.000) 0.774 2.136 ( 0.000 -1.019 0.000) 1.019 2.136 ( 0.000 1.019 0.000) 1.019 2.219 ( 0.000 -0.265 0.000) 0.265 2.219 ( 0.000 0.265 0.000) 0.265 2.256 ( 0.000 -1.020 0.000) 1.020 2.256 ( 0.000 1.020 0.000) 1.020 2.304 ( 0.000 -0.498 0.000) 0.498 2.304 ( 0.000 0.498 0.000) 0.498 2.406 ( 0.000 -1.078 0.000) 1.078 2.406 ( 0.000 1.078 0.000) 1.078 2.427 ( 0.000 -1.590 0.000) 1.590 2.427 ( 0.000 1.590 0.000) 1.590 2.533 ( 0.000 -1.822 0.000) 1.822 2.533 ( 0.000 1.822 0.000) 1.822 2.607 ( 0.000 -0.225 0.000) 0.225 2.607 ( 0.000 0.225 0.000) 0.225 2.639 ( 0.000 -1.738 0.000) 1.738 2.639 ( 0.000 1.738 0.000) 1.738 2.672 ( 0.000 -0.583 0.000) 0.583 2.672 ( 0.000 0.583 0.000) 0.583 2.698 ( 0.000 -0.235 0.000) 0.235 2.698 ( 0.000 0.235 0.000) 0.235 2.722 ( 0.000 -1.451 0.000) 1.451 2.722 ( 0.000 1.451 0.000) 1.451 2.863 ( 0.000 -0.862 0.000) 0.862 2.863 ( 0.000 0.862 0.000) 0.862 2.897 ( 0.000 -4.362 0.000) 4.362 2.897 ( 0.000 4.362 0.000) 4.362 2.915 ( 0.000 -0.367 0.000) 0.367 2.915 ( 0.000 0.367 0.000) 0.367 3.015 ( 0.000 -1.326 0.000) 1.326 3.015 ( 0.000 1.326 0.000) 1.326 3.049 ( 0.000 -0.671 0.000) 0.671 3.049 ( 0.000 0.671 0.000) 0.671 3.058 ( 0.000 -1.283 0.000) 1.283 3.058 ( 0.000 1.283 0.000) 1.283 3.138 ( 0.000 -2.374 0.000) 2.374 3.138 ( 0.000 2.374 0.000) 2.374 3.200 ( 0.000 -0.402 0.000) 0.402 3.200 ( 0.000 0.402 0.000) 0.402 3.378 ( 0.000 -6.290 0.000) 6.290 3.378 ( 0.000 6.290 0.000) 6.290 3.442 ( 0.000 -4.560 0.000) 4.560 3.442 ( 0.000 4.560 0.000) 4.560 3.510 ( 0.000 -2.763 0.000) 2.763 3.510 ( 0.000 2.763 0.000) 2.763 3.547 ( 0.000 -0.240 0.000) 0.240 3.547 ( 0.000 0.240 0.000) 0.240 3.694 ( 0.000 -2.008 0.000) 2.008 3.694 ( 0.000 2.008 0.000) 2.008 3.749 ( 0.000 -2.980 0.000) 2.980 3.749 ( 0.000 2.980 0.000) 2.980 3.800 ( 0.000 -0.373 0.000) 0.373 3.800 ( 0.000 0.373 0.000) 0.373 3.833 ( 0.000 -5.153 0.000) 5.153 3.833 ( 0.000 5.153 0.000) 5.153 3.863 ( 0.000 -0.491 0.000) 0.491 3.863 ( 0.000 0.491 0.000) 0.491 3.911 ( 0.000 -0.401 0.000) 0.401 3.911 ( 0.000 0.401 0.000) 0.401 3.947 ( 0.000 -0.862 0.000) 0.862 3.947 ( 0.000 0.862 0.000) 0.862 3.973 ( 0.000 -2.428 0.000) 2.428 3.973 ( 0.000 2.428 0.000) 2.428 4.046 ( 0.000 -1.411 0.000) 1.411 4.046 ( 0.000 1.411 0.000) 1.411 4.101 ( 0.000 -0.225 0.000) 0.225 4.101 ( 0.000 0.225 0.000) 0.225 4.140 ( 0.000 -2.378 0.000) 2.378 4.140 ( 0.000 2.378 0.000) 2.378 4.199 ( 0.000 -5.229 0.000) 5.229 4.199 ( 0.000 5.229 0.000) 5.229 4.270 ( 0.000 -1.391 0.000) 1.391 4.270 ( 0.000 1.391 0.000) 1.391 4.370 ( 0.000 -2.227 0.000) 2.227 4.370 ( 0.000 2.227 0.000) 2.227 4.394 ( 0.000 -1.131 0.000) 1.131 4.394 ( 0.000 1.131 0.000) 1.131 4.421 ( 0.000 -2.292 0.000) 2.292 4.421 ( 0.000 2.292 0.000) 2.292 4.442 ( 0.000 -2.743 0.000) 2.743 4.442 ( 0.000 2.743 0.000) 2.743 4.476 ( 0.000 -0.252 0.000) 0.252 4.476 ( 0.000 0.252 0.000) 0.252 4.544 ( 0.000 -3.574 0.000) 3.574 4.544 ( 0.000 3.574 0.000) 3.574 4.571 ( 0.000 -3.572 0.000) 3.572 4.571 ( 0.000 3.572 0.000) 3.572 4.602 ( 0.000 -0.036 0.000) 0.036 4.602 ( 0.000 0.036 0.000) 0.036 4.711 ( 0.000 -0.561 0.000) 0.561 4.711 ( 0.000 0.561 0.000) 0.561 4.727 ( 0.000 -2.216 0.000) 2.216 4.727 ( 0.000 2.216 0.000) 2.216 4.891 ( 0.000 -0.864 0.000) 0.864 4.891 ( 0.000 0.864 0.000) 0.864 5.006 ( 0.000 -0.461 0.000) 0.461 5.006 ( 0.000 0.461 0.000) 0.461 5.103 ( 0.000 -1.346 0.000) 1.346 5.103 ( 0.000 1.346 0.000) 1.346 5.220 ( 0.000 -0.114 0.000) 0.114 5.220 ( 0.000 0.114 0.000) 0.114 5.247 ( 0.000 -1.390 0.000) 1.390 5.247 ( 0.000 1.390 0.000) 1.390 ======================= Grid point 20 (14/35) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( -0.740 -0.575 0.075) 0.940 0.993 ( -0.740 0.575 0.075) 0.940 1.106 ( -3.314 -2.894 -0.030) 4.399 1.106 ( -3.314 2.894 -0.030) 4.399 1.191 ( -0.809 -1.561 0.280) 1.781 1.191 ( -0.809 1.561 0.280) 1.781 1.319 ( -1.901 -0.644 -0.968) 2.229 1.319 ( -1.901 0.644 -0.968) 2.229 1.491 ( 2.840 -1.210 1.506) 3.435 1.491 ( 2.840 1.210 1.506) 3.435 1.511 ( 1.072 -1.157 -1.108) 1.928 1.511 ( 1.072 1.157 -1.108) 1.928 1.558 ( 0.474 -1.428 0.790) 1.700 1.558 ( 0.474 1.428 0.790) 1.700 1.600 ( 0.140 -1.956 -0.056) 1.962 1.600 ( 0.140 1.956 -0.056) 1.962 1.617 ( 0.854 -1.474 0.309) 1.731 1.617 ( 0.854 1.474 0.309) 1.731 1.679 ( -0.417 -3.293 -0.110) 3.321 1.679 ( -0.417 3.293 -0.110) 3.321 1.711 ( -0.802 -2.021 -0.720) 2.291 1.711 ( -0.802 2.021 -0.720) 2.291 1.730 ( 0.421 -0.552 0.045) 0.695 1.730 ( 0.421 0.552 0.045) 0.695 1.798 ( 2.052 -2.729 -0.213) 3.421 1.798 ( 2.052 2.729 -0.213) 3.421 1.851 ( -1.218 -1.031 0.204) 1.609 1.851 ( -1.218 1.031 0.204) 1.609 1.913 ( 0.442 -1.824 0.110) 1.880 1.913 ( 0.442 1.824 0.110) 1.880 1.960 ( 3.612 -1.654 -0.206) 3.978 1.960 ( 3.612 1.654 -0.206) 3.978 2.042 ( -2.083 -1.134 -0.759) 2.490 2.042 ( -2.083 1.134 -0.759) 2.490 2.108 ( -0.559 -1.218 0.522) 1.438 2.108 ( -0.559 1.218 0.522) 1.438 2.231 ( -0.112 -0.277 0.230) 0.377 2.231 ( -0.112 0.277 0.230) 0.377 2.257 ( 0.638 -0.491 0.619) 1.016 2.257 ( 0.638 0.491 0.619) 1.016 2.293 ( -0.935 -0.362 -0.213) 1.025 2.293 ( -0.935 0.362 -0.213) 1.025 2.362 ( -2.511 -1.247 0.278) 2.817 2.362 ( -2.511 1.247 0.278) 2.817 2.473 ( 2.353 -0.916 -0.664) 2.611 2.473 ( 2.353 0.916 -0.664) 2.611 2.500 ( -1.212 -0.428 -0.340) 1.329 2.500 ( -1.212 0.428 -0.340) 1.329 2.593 ( -2.604 -0.944 0.307) 2.787 2.593 ( -2.604 0.944 0.307) 2.787 2.638 ( 1.444 -1.909 0.385) 2.424 2.638 ( 1.444 1.909 0.385) 2.424 2.674 ( -0.047 -2.548 0.126) 2.552 2.674 ( -0.047 2.548 0.126) 2.552 2.692 ( 0.301 -2.479 -0.286) 2.513 2.692 ( 0.301 2.479 -0.286) 2.513 2.732 ( -0.183 -2.155 -0.125) 2.167 2.732 ( -0.183 2.155 -0.125) 2.167 2.856 ( -0.474 -0.981 -0.652) 1.270 2.856 ( -0.474 0.981 -0.652) 1.270 2.885 ( -0.620 -2.264 0.985) 2.545 2.885 ( -0.620 2.264 0.985) 2.545 2.920 ( -0.658 -1.086 0.276) 1.300 2.920 ( -0.658 1.086 0.276) 1.300 2.954 ( -2.009 -1.816 -1.499) 3.095 2.954 ( -2.009 1.816 -1.499) 3.095 3.031 ( -0.614 -1.392 1.402) 2.069 3.031 ( -0.614 1.392 1.402) 2.069 3.134 ( 3.396 -0.364 0.038) 3.415 3.134 ( 3.396 0.364 0.038) 3.415 3.177 ( 2.576 -2.443 -0.004) 3.550 3.177 ( 2.576 2.443 -0.004) 3.550 3.223 ( 1.506 -1.524 -0.822) 2.295 3.223 ( 1.506 1.524 -0.822) 2.295 3.345 ( -2.500 -0.919 0.145) 2.668 3.345 ( -2.500 0.919 0.145) 2.668 3.437 ( -0.373 -4.826 -0.144) 4.843 3.437 ( -0.373 4.826 -0.144) 4.843 3.531 ( 0.860 -4.982 0.017) 5.056 3.531 ( 0.860 4.982 0.017) 5.056 3.563 ( 1.531 -6.945 -0.043) 7.112 3.563 ( 1.531 6.945 -0.043) 7.112 3.714 ( 0.397 -4.327 -0.075) 4.346 3.714 ( 0.397 4.327 -0.075) 4.346 3.760 ( 1.592 -2.331 0.453) 2.859 3.760 ( 1.592 2.331 0.453) 2.859 3.791 ( -1.017 -4.226 -0.030) 4.347 3.791 ( -1.017 4.226 -0.030) 4.347 3.819 ( -0.378 -3.051 0.868) 3.194 3.819 ( -0.378 3.051 0.868) 3.194 3.868 ( 0.309 -0.679 0.092) 0.751 3.868 ( 0.309 0.679 0.092) 0.751 3.907 ( -0.137 -1.036 0.033) 1.046 3.907 ( -0.137 1.036 0.033) 1.046 3.938 ( -1.024 -1.421 -0.234) 1.767 3.938 ( -1.024 1.421 -0.234) 1.767 4.002 ( 1.978 -1.315 -0.570) 2.442 4.002 ( 1.978 1.315 -0.570) 2.442 4.044 ( -0.062 -1.712 -0.166) 1.721 4.044 ( -0.062 1.712 -0.166) 1.721 4.093 ( -0.436 -0.721 -0.792) 1.156 4.093 ( -0.436 0.721 -0.792) 1.156 4.154 ( 0.927 -3.244 -0.241) 3.383 4.154 ( 0.927 3.244 -0.241) 3.383 4.190 ( -0.998 -2.290 0.234) 2.509 4.190 ( -0.998 2.290 0.234) 2.509 4.248 ( -1.312 -2.424 0.324) 2.776 4.248 ( -1.312 2.424 0.324) 2.776 4.349 ( -1.841 -0.595 1.313) 2.339 4.349 ( -1.841 0.595 1.313) 2.339 4.393 ( 0.032 -1.903 -0.231) 1.917 4.393 ( 0.032 1.903 -0.231) 1.917 4.405 ( 0.004 -1.598 -0.120) 1.603 4.405 ( 0.004 1.598 -0.120) 1.603 4.422 ( -1.196 -1.281 -0.423) 1.803 4.422 ( -1.196 1.281 -0.423) 1.803 4.483 ( 0.440 -0.131 -0.069) 0.465 4.483 ( 0.440 0.131 -0.069) 0.465 4.531 ( -1.185 -1.665 0.021) 2.044 4.531 ( -1.185 1.665 0.021) 2.044 4.595 ( 0.965 -1.626 -0.138) 1.896 4.595 ( 0.965 1.626 -0.138) 1.896 4.611 ( 0.911 -1.762 0.244) 1.998 4.611 ( 0.911 1.762 0.244) 1.998 4.719 ( 0.455 -1.693 -0.324) 1.783 4.719 ( 0.455 1.693 -0.324) 1.783 4.727 ( -0.059 -2.240 0.072) 2.242 4.727 ( -0.059 2.240 0.072) 2.242 4.898 ( 0.484 -1.479 0.009) 1.556 4.898 ( 0.484 1.479 0.009) 1.556 5.002 ( -0.248 -0.719 0.090) 0.766 5.002 ( -0.248 0.719 0.090) 0.766 5.104 ( 0.030 -1.134 0.024) 1.135 5.104 ( 0.030 1.134 0.024) 1.135 5.222 ( 0.109 -0.166 -0.213) 0.291 5.222 ( 0.109 0.166 -0.213) 0.291 5.246 ( -0.061 -1.450 0.163) 1.460 5.246 ( -0.061 1.450 0.163) 1.460 ======================= Grid point 39 (15/35) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.239 ( 1.224 0.000 12.597) 12.656 0.264 ( 8.886 0.000 14.618) 17.106 0.453 ( -0.456 0.000 -9.951) 9.962 0.518 ( -7.921 0.000 -11.121) 13.654 0.601 ( -2.808 0.000 28.605) 28.743 0.759 ( 2.153 0.000 3.474) 4.087 0.811 ( -1.065 0.000 2.429) 2.652 0.930 ( 2.237 0.000 -1.781) 2.859 0.980 ( -2.805 0.000 -2.301) 3.628 0.999 ( 4.782 0.000 -0.765) 4.843 1.000 ( 1.732 0.000 -3.780) 4.158 1.034 ( -3.920 0.000 0.491) 3.950 1.065 ( -1.010 0.000 -6.620) 6.697 1.177 ( 0.695 0.000 -3.647) 3.713 1.202 ( 6.757 0.000 -8.060) 10.517 1.214 ( -6.405 0.000 0.399) 6.417 1.220 ( 7.081 0.000 -0.450) 7.095 1.259 ( -1.131 0.000 0.512) 1.242 1.300 ( -1.725 0.000 -0.379) 1.766 1.330 ( 1.146 0.000 -1.271) 1.711 1.390 ( -0.156 0.000 3.975) 3.978 1.398 ( -0.861 0.000 0.611) 1.056 1.437 ( 0.260 0.000 -2.697) 2.710 1.464 ( -1.329 0.000 -0.198) 1.343 1.512 ( -3.039 0.000 -2.556) 3.970 1.545 ( -0.593 0.000 0.352) 0.690 1.587 ( 2.297 0.000 0.886) 2.462 1.598 ( -0.880 0.000 -2.351) 2.510 1.608 ( -1.199 0.000 -0.289) 1.233 1.609 ( -1.289 0.000 -1.124) 1.711 1.671 ( 4.952 0.000 1.101) 5.073 1.692 ( -0.359 0.000 -0.032) 0.361 1.702 ( -1.680 0.000 0.449) 1.739 1.753 ( -2.893 0.000 1.566) 3.290 1.823 ( -0.108 0.000 -0.224) 0.249 1.833 ( 1.813 0.000 1.420) 2.303 1.836 ( 0.290 0.000 0.190) 0.346 1.888 ( 4.788 0.000 0.891) 4.870 1.938 ( -0.197 0.000 2.617) 2.625 1.993 ( -4.664 0.000 -3.163) 5.636 1.995 ( 0.538 0.000 -0.009) 0.538 1.998 ( -0.597 0.000 0.057) 0.600 2.044 ( -2.192 0.000 -0.749) 2.316 2.073 ( 3.778 0.000 0.007) 3.778 2.113 ( 0.746 0.000 2.211) 2.333 2.162 ( -0.434 0.000 -0.935) 1.031 2.272 ( -0.804 0.000 0.847) 1.167 2.330 ( 3.846 0.000 6.319) 7.398 2.349 ( 0.027 0.000 -0.027) 0.038 2.361 ( 1.650 0.000 0.530) 1.733 2.451 ( -2.876 0.000 -2.465) 3.788 2.514 ( -0.028 0.000 -0.180) 0.182 2.521 ( -1.742 0.000 -2.501) 3.048 2.586 ( -0.099 0.000 0.031) 0.104 2.591 ( -0.708 0.000 1.505) 1.663 2.615 ( 0.162 0.000 0.018) 0.163 2.656 ( 2.288 0.000 -4.232) 4.811 2.690 ( 3.885 0.000 4.485) 5.934 2.717 ( -0.023 0.000 0.180) 0.182 2.748 ( -2.310 0.000 -1.134) 2.573 2.803 ( 0.979 0.000 0.077) 0.982 2.829 ( -0.033 0.000 0.085) 0.091 2.852 ( 0.609 0.000 -0.688) 0.919 2.855 ( -0.027 0.000 -0.202) 0.204 2.898 ( 0.039 0.000 0.034) 0.052 2.902 ( 5.930 0.000 -1.460) 6.107 2.941 ( -7.749 0.000 0.060) 7.749 2.972 ( -5.416 0.000 5.557) 7.760 3.064 ( -2.085 0.000 -0.184) 2.093 3.119 ( 2.276 0.000 -0.220) 2.287 3.128 ( -1.236 0.000 -3.999) 4.186 3.202 ( 2.563 0.000 -1.606) 3.024 3.232 ( 0.000 0.000 -0.030) 0.030 3.240 ( -0.007 0.000 0.033) 0.033 3.354 ( -0.372 0.000 2.637) 2.663 3.401 ( -2.401 0.000 -0.194) 2.409 3.426 ( 2.756 0.000 2.019) 3.416 3.497 ( -1.049 0.000 -1.168) 1.570 3.594 ( 0.008 0.000 -0.113) 0.113 3.606 ( -0.278 0.000 -0.030) 0.279 3.616 ( 0.279 0.000 0.258) 0.380 3.634 ( 1.259 0.000 -0.023) 1.259 3.670 ( 0.340 0.000 -1.059) 1.112 3.698 ( 0.617 0.000 -0.259) 0.670 3.709 ( -0.729 0.000 -0.003) 0.729 3.735 ( 0.041 0.000 0.351) 0.353 3.813 ( 0.406 0.000 0.204) 0.454 3.819 ( 0.228 0.000 -0.428) 0.485 3.839 ( -0.162 0.000 0.221) 0.274 3.890 ( 1.454 0.000 -1.233) 1.906 3.930 ( -2.335 0.000 -0.422) 2.373 3.945 ( -0.863 0.000 0.679) 1.098 3.950 ( 0.001 0.000 0.018) 0.018 3.969 ( -1.096 0.000 1.568) 1.913 3.993 ( 1.723 0.000 1.101) 2.045 4.037 ( 3.898 0.000 -0.403) 3.919 4.040 ( 0.001 0.000 0.004) 0.004 4.045 ( -4.200 0.000 -1.285) 4.393 4.144 ( 0.060 0.000 -0.118) 0.132 4.154 ( 0.180 0.000 1.177) 1.191 4.154 ( 0.818 0.000 3.211) 3.314 4.171 ( 0.024 0.000 -0.039) 0.046 4.174 ( 0.056 0.000 -0.086) 0.103 4.204 ( -2.585 0.000 0.919) 2.744 4.213 ( 0.219 0.000 -0.479) 0.527 4.232 ( 0.012 0.000 0.008) 0.014 4.239 ( -2.353 0.000 0.815) 2.490 4.256 ( -0.009 0.000 0.072) 0.073 4.257 ( 1.447 0.000 -1.359) 1.985 4.327 ( -0.004 0.000 0.002) 0.005 4.347 ( 1.972 0.000 0.152) 1.978 4.440 ( -1.665 0.000 -2.398) 2.920 4.502 ( 2.738 0.000 -1.063) 2.937 4.510 ( -0.075 0.000 -1.041) 1.044 4.537 ( -3.786 0.000 -1.279) 3.996 4.560 ( 1.986 0.000 0.787) 2.136 4.578 ( -1.224 0.000 0.916) 1.528 4.636 ( -0.000 0.000 -0.000) 0.000 4.667 ( 1.103 0.000 -1.421) 1.799 4.728 ( 0.678 0.000 0.886) 1.116 4.748 ( -0.082 0.000 2.050) 2.051 4.797 ( 0.846 0.000 -2.518) 2.656 4.865 ( 0.173 0.000 0.552) 0.578 4.927 ( -0.560 0.000 0.059) 0.563 5.009 ( 4.078 0.000 0.246) 4.085 5.051 ( -1.141 0.000 -3.918) 4.081 5.138 ( -3.397 0.000 2.307) 4.106 5.199 ( 0.806 0.000 0.211) 0.833 5.268 ( 0.924 0.000 -0.172) 0.940 5.309 ( 0.287 0.000 -0.613) 0.677 5.363 ( 2.613 0.000 1.680) 3.106 5.368 ( -2.009 0.000 -0.178) 2.017 5.409 ( -1.256 0.000 1.799) 2.194 5.425 ( 0.601 0.000 -0.359) 0.700 5.469 ( 0.049 0.000 1.123) 1.125 5.525 ( -1.088 0.000 -2.057) 2.327 5.674 ( -0.360 0.000 -0.040) 0.362 5.743 ( -1.630 0.000 0.361) 1.669 ======================= Grid point 40 (16/35) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( 8.811 0.000 11.906) 14.811 0.490 ( 16.169 0.000 4.586) 16.806 0.543 ( 9.454 0.000 -4.172) 10.334 0.553 ( 7.126 0.000 -5.020) 8.717 0.681 ( -4.837 0.000 4.557) 6.645 0.769 ( -6.711 0.000 1.633) 6.907 0.787 ( 3.265 0.000 4.375) 5.459 0.876 ( -4.537 0.000 -0.164) 4.540 0.880 ( 1.487 0.000 4.873) 5.095 0.955 ( 6.050 0.000 -6.721) 9.043 1.001 ( -0.551 0.000 -1.011) 1.151 1.035 ( -7.657 0.000 -2.375) 8.017 1.111 ( 2.541 0.000 -2.964) 3.904 1.150 ( 4.642 0.000 0.603) 4.681 1.187 ( -4.631 0.000 -2.154) 5.107 1.229 ( -2.079 0.000 1.067) 2.337 1.257 ( -11.324 0.000 5.881) 12.760 1.297 ( 1.932 0.000 1.681) 2.561 1.310 ( -0.517 0.000 -6.124) 6.146 1.364 ( 5.727 0.000 -1.511) 5.923 1.396 ( -0.707 0.000 1.878) 2.007 1.399 ( 4.187 0.000 -2.851) 5.065 1.439 ( 3.185 0.000 1.722) 3.620 1.442 ( -4.440 0.000 -3.304) 5.534 1.464 ( 1.977 0.000 -0.111) 1.980 1.504 ( -0.462 0.000 -2.611) 2.652 1.514 ( -2.144 0.000 0.149) 2.149 1.565 ( -2.857 0.000 -2.285) 3.658 1.578 ( -2.063 0.000 -2.273) 3.070 1.603 ( -2.606 0.000 1.138) 2.843 1.643 ( -2.954 0.000 1.481) 3.304 1.670 ( 0.549 0.000 -1.084) 1.215 1.700 ( -3.800 0.000 -1.657) 4.145 1.709 ( -2.695 0.000 -0.670) 2.777 1.726 ( 0.133 0.000 0.847) 0.857 1.744 ( -1.937 0.000 0.663) 2.048 1.761 ( -5.760 0.000 -2.214) 6.170 1.835 ( -5.052 0.000 -2.138) 5.486 1.938 ( -0.298 0.000 2.084) 2.105 1.993 ( 3.309 0.000 0.909) 3.432 2.039 ( 0.023 0.000 1.937) 1.937 2.069 ( -1.013 0.000 2.665) 2.851 2.144 ( -0.129 0.000 -2.860) 2.863 2.178 ( 0.645 0.000 0.246) 0.690 2.196 ( 12.758 0.000 -0.454) 12.766 2.205 ( 12.880 0.000 0.477) 12.889 2.221 ( -3.970 0.000 2.425) 4.652 2.350 ( -2.839 0.000 3.047) 4.165 2.364 ( 0.269 0.000 -0.067) 0.277 2.421 ( 3.907 0.000 3.668) 5.359 2.434 ( 3.295 0.000 -1.532) 3.634 2.456 ( -8.464 0.000 0.119) 8.465 2.506 ( -5.631 0.000 -0.109) 5.632 2.518 ( -5.528 0.000 -0.053) 5.528 2.533 ( 1.530 0.000 -1.075) 1.870 2.552 ( -2.877 0.000 5.103) 5.858 2.584 ( -0.618 0.000 -0.230) 0.659 2.689 ( -1.565 0.000 -1.774) 2.366 2.733 ( -2.758 0.000 -0.079) 2.759 2.749 ( 1.671 0.000 -0.327) 1.702 2.767 ( 4.001 0.000 0.082) 4.001 2.821 ( -0.265 0.000 0.122) 0.292 2.844 ( -0.823 0.000 -0.191) 0.845 2.856 ( -2.646 0.000 -0.596) 2.712 2.872 ( -2.192 0.000 0.041) 2.192 2.903 ( 8.179 0.000 -4.860) 9.514 2.950 ( 0.222 0.000 6.234) 6.238 3.066 ( 2.151 0.000 1.202) 2.464 3.109 ( 1.950 0.000 -1.876) 2.706 3.127 ( -0.630 0.000 -0.653) 0.907 3.209 ( 7.249 0.000 -1.214) 7.350 3.294 ( 0.849 0.000 -0.009) 0.849 3.305 ( 5.286 0.000 -0.027) 5.286 3.317 ( 5.353 0.000 0.026) 5.353 3.322 ( -5.087 0.000 -1.979) 5.458 3.374 ( -2.832 0.000 3.464) 4.474 3.507 ( 10.260 0.000 3.110) 10.721 3.522 ( -4.763 0.000 -0.071) 4.763 3.541 ( -5.192 0.000 0.100) 5.193 3.591 ( -1.082 0.000 0.002) 1.082 3.602 ( 3.786 0.000 0.193) 3.791 3.607 ( -4.303 0.000 -5.763) 7.192 3.662 ( -1.207 0.000 -0.342) 1.254 3.706 ( -0.504 0.000 0.131) 0.521 3.738 ( 1.078 0.000 -0.239) 1.104 3.743 ( 0.798 0.000 0.509) 0.946 3.774 ( -2.036 0.000 -0.573) 2.115 3.804 ( 0.466 0.000 -1.572) 1.640 3.854 ( 1.036 0.000 0.159) 1.048 3.862 ( -2.844 0.000 -0.710) 2.931 3.900 ( -1.954 0.000 -1.940) 2.753 3.923 ( -1.927 0.000 0.669) 2.040 3.951 ( 0.946 0.000 -1.288) 1.598 3.951 ( 0.308 0.000 -0.392) 0.498 4.012 ( 1.765 0.000 -0.274) 1.786 4.033 ( -0.388 0.000 0.014) 0.388 4.036 ( 0.916 0.000 1.625) 1.866 4.092 ( 0.067 0.000 2.688) 2.689 4.144 ( -0.056 0.000 -0.061) 0.083 4.148 ( -0.271 0.000 0.018) 0.272 4.161 ( -0.385 0.000 0.033) 0.386 4.164 ( -0.707 0.000 0.196) 0.734 4.194 ( 0.720 0.000 -0.093) 0.726 4.195 ( 0.770 0.000 -1.416) 1.612 4.210 ( -1.454 0.000 0.958) 1.741 4.243 ( 2.130 0.000 -0.505) 2.189 4.260 ( 0.264 0.000 0.111) 0.286 4.276 ( 2.582 0.000 -0.014) 2.582 4.299 ( 2.088 0.000 -1.515) 2.579 4.326 ( -0.039 0.000 -0.005) 0.039 4.412 ( 1.141 0.000 0.852) 1.424 4.425 ( 1.170 0.000 -1.456) 1.868 4.444 ( -1.303 0.000 -0.255) 1.328 4.485 ( -1.455 0.000 0.316) 1.489 4.551 ( -0.016 0.000 0.350) 0.351 4.574 ( 1.906 0.000 -2.353) 3.028 4.604 ( 1.308 0.000 0.421) 1.374 4.629 ( -0.465 0.000 0.000) 0.465 4.671 ( -0.345 0.000 -3.322) 3.340 4.729 ( -0.420 0.000 1.976) 2.021 4.775 ( 1.199 0.000 1.744) 2.116 4.809 ( -1.044 0.000 -0.715) 1.265 4.905 ( -0.587 0.000 -4.891) 4.926 4.918 ( 2.610 0.000 0.691) 2.700 5.003 ( -1.112 0.000 -3.337) 3.518 5.051 ( -2.243 0.000 2.304) 3.216 5.123 ( 3.145 0.000 0.061) 3.146 5.214 ( -0.079 0.000 -1.033) 1.036 5.254 ( -1.772 0.000 -1.647) 2.419 5.311 ( -0.576 0.000 0.235) 0.622 5.342 ( 0.590 0.000 0.459) 0.747 5.396 ( -0.342 0.000 0.745) 0.820 5.436 ( 1.892 0.000 2.452) 3.097 5.448 ( 1.218 0.000 0.666) 1.388 5.469 ( -0.713 0.000 0.568) 0.911 5.492 ( 0.160 0.000 1.868) 1.874 5.621 ( -0.920 0.000 -0.487) 1.041 5.732 ( -0.934 0.000 1.466) 1.738 ======================= Grid point 41 (17/35) ======================= q-point: (-0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.430 ( -15.941 0.000 4.416) 16.542 0.457 ( -14.790 0.000 3.994) 15.319 0.581 ( -9.531 0.000 -3.990) 10.333 0.667 ( 7.899 0.000 6.038) 9.942 0.698 ( -3.751 0.000 -3.531) 5.151 0.770 ( -7.319 0.000 7.269) 10.315 0.797 ( 12.278 0.000 -0.333) 12.282 0.821 ( -0.084 0.000 0.178) 0.197 0.846 ( -1.122 0.000 1.808) 2.128 0.908 ( -0.217 0.000 3.650) 3.656 1.034 ( -0.710 0.000 -2.371) 2.475 1.036 ( 8.316 0.000 -2.392) 8.653 1.129 ( -2.996 0.000 0.871) 3.121 1.147 ( -4.186 0.000 0.919) 4.285 1.169 ( 0.161 0.000 3.973) 3.976 1.201 ( -4.787 0.000 -15.121) 15.861 1.240 ( 2.183 0.000 -0.111) 2.185 1.301 ( -2.010 0.000 2.271) 3.032 1.341 ( 7.503 0.000 5.293) 9.182 1.356 ( 7.633 0.000 0.533) 7.651 1.371 ( -4.437 0.000 -0.947) 4.537 1.387 ( -1.196 0.000 -1.545) 1.954 1.455 ( 1.901 0.000 -2.097) 2.831 1.465 ( -3.993 0.000 -0.555) 4.032 1.500 ( -0.369 0.000 -5.208) 5.221 1.519 ( 3.332 0.000 -0.171) 3.336 1.532 ( 0.317 0.000 -2.981) 2.998 1.538 ( 1.758 0.000 0.035) 1.758 1.560 ( 1.426 0.000 -0.081) 1.429 1.615 ( 2.319 0.000 -0.272) 2.335 1.634 ( 0.956 0.000 1.168) 1.509 1.662 ( 6.591 0.000 1.713) 6.811 1.679 ( 0.614 0.000 -1.536) 1.654 1.708 ( 3.114 0.000 -1.206) 3.340 1.748 ( 2.313 0.000 0.204) 2.322 1.750 ( 2.393 0.000 0.094) 2.394 1.768 ( -1.306 0.000 -2.572) 2.884 1.832 ( 5.918 0.000 -1.337) 6.068 1.949 ( -0.003 0.000 2.021) 2.021 1.975 ( 0.963 0.000 0.811) 1.259 2.035 ( -0.660 0.000 3.370) 3.434 2.090 ( -4.118 0.000 -2.429) 4.781 2.128 ( 3.469 0.000 -0.052) 3.469 2.168 ( -0.019 0.000 1.773) 1.773 2.191 ( -12.814 0.000 0.051) 12.814 2.211 ( -12.850 0.000 -0.049) 12.851 2.225 ( 3.211 0.000 3.295) 4.600 2.305 ( -2.186 0.000 6.082) 6.463 2.362 ( -0.095 0.000 0.031) 0.100 2.373 ( -4.522 0.000 0.018) 4.522 2.460 ( 8.253 0.000 -0.171) 8.255 2.504 ( 6.418 0.000 -0.013) 6.418 2.516 ( 4.764 0.000 0.106) 4.765 2.522 ( -1.662 0.000 -2.929) 3.367 2.531 ( -0.043 0.000 3.028) 3.028 2.559 ( 3.379 0.000 -2.195) 4.030 2.609 ( 2.129 0.000 1.208) 2.448 2.695 ( 2.080 0.000 -1.925) 2.834 2.712 ( 3.405 0.000 2.267) 4.090 2.749 ( -4.599 0.000 -0.779) 4.665 2.767 ( -4.013 0.000 0.072) 4.014 2.812 ( -2.506 0.000 2.343) 3.431 2.820 ( 0.436 0.000 0.152) 0.462 2.847 ( 0.566 0.000 -0.407) 0.697 2.860 ( -1.564 0.000 0.749) 1.734 2.870 ( 2.323 0.000 0.205) 2.332 3.050 ( -1.496 0.000 -2.062) 2.548 3.066 ( 0.558 0.000 -1.342) 1.453 3.102 ( -1.621 0.000 -1.540) 2.236 3.135 ( -1.356 0.000 -0.275) 1.384 3.199 ( -2.831 0.000 0.344) 2.851 3.263 ( -4.379 0.000 0.166) 4.382 3.306 ( -5.376 0.000 -0.102) 5.377 3.317 ( -5.237 0.000 0.103) 5.238 3.340 ( 2.296 0.000 -0.958) 2.488 3.392 ( 3.782 0.000 2.472) 4.518 3.483 ( -3.916 0.000 2.810) 4.820 3.524 ( 4.651 0.000 -0.307) 4.661 3.538 ( 5.269 0.000 0.326) 5.279 3.582 ( -2.692 0.000 -2.217) 3.488 3.591 ( 1.103 0.000 0.013) 1.103 3.607 ( -4.447 0.000 -0.648) 4.494 3.663 ( 2.886 0.000 -0.644) 2.957 3.706 ( 0.429 0.000 0.127) 0.447 3.734 ( -1.362 0.000 0.112) 1.366 3.748 ( -0.209 0.000 0.148) 0.257 3.773 ( 1.778 0.000 -0.577) 1.869 3.805 ( -1.028 0.000 -1.891) 2.152 3.854 ( -1.017 0.000 0.173) 1.032 3.869 ( 3.855 0.000 0.952) 3.971 3.892 ( 2.465 0.000 -2.407) 3.445 3.917 ( 2.546 0.000 0.735) 2.650 3.951 ( -0.036 0.000 -0.009) 0.037 3.960 ( -1.559 0.000 -1.612) 2.242 3.999 ( -1.871 0.000 0.558) 1.952 4.033 ( 0.387 0.000 0.015) 0.387 4.076 ( -3.004 0.000 -1.264) 3.259 4.113 ( 2.278 0.000 -1.110) 2.534 4.129 ( 0.435 0.000 2.499) 2.536 4.142 ( 0.040 0.000 0.049) 0.063 4.152 ( 0.388 0.000 -0.235) 0.454 4.160 ( 0.318 0.000 0.147) 0.351 4.178 ( 0.122 0.000 1.121) 1.127 4.193 ( -0.752 0.000 -0.064) 0.754 4.222 ( 0.538 0.000 -0.268) 0.601 4.258 ( -0.697 0.000 -1.044) 1.255 4.260 ( -0.302 0.000 0.120) 0.325 4.276 ( -2.548 0.000 -0.022) 2.548 4.322 ( -0.596 0.000 -3.514) 3.564 4.326 ( 0.044 0.000 -0.010) 0.045 4.396 ( -6.203 0.000 0.687) 6.241 4.420 ( 2.945 0.000 0.232) 2.954 4.464 ( 1.782 0.000 -1.196) 2.146 4.499 ( 2.668 0.000 -0.907) 2.818 4.541 ( -2.299 0.000 0.681) 2.398 4.588 ( 0.432 0.000 -1.023) 1.111 4.610 ( -1.576 0.000 -2.179) 2.689 4.629 ( 0.465 0.000 -0.000) 0.465 4.653 ( -0.887 0.000 -2.390) 2.549 4.727 ( -0.024 0.000 1.571) 1.571 4.772 ( -2.031 0.000 2.332) 3.092 4.791 ( 0.422 0.000 -0.391) 0.575 4.903 ( 0.431 0.000 -2.708) 2.742 4.938 ( -4.126 0.000 0.015) 4.126 4.943 ( 1.445 0.000 1.388) 2.003 5.065 ( 1.032 0.000 -0.670) 1.230 5.176 ( 1.250 0.000 -3.611) 3.821 5.191 ( -1.183 0.000 2.312) 2.597 5.242 ( 0.720 0.000 -1.583) 1.739 5.309 ( 0.537 0.000 -0.120) 0.550 5.333 ( -0.973 0.000 1.694) 1.954 5.394 ( -0.156 0.000 0.730) 0.746 5.436 ( -1.142 0.000 3.052) 3.259 5.449 ( -1.133 0.000 0.001) 1.133 5.467 ( 0.148 0.000 0.581) 0.600 5.522 ( 1.208 0.000 -1.605) 2.009 5.631 ( 1.748 0.000 -0.993) 2.011 5.733 ( 1.689 0.000 1.684) 2.385 ======================= Grid point 42 (18/35) ======================= q-point: ( 0.00 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.365 ( 0.637 6.133 7.868) 9.996 0.472 ( 0.515 16.505 5.889) 17.531 0.617 ( 5.842 12.088 -3.566) 13.891 0.648 ( -8.758 10.823 -6.199) 15.241 0.753 ( -1.183 15.967 12.850) 20.529 0.817 ( 0.052 5.982 3.558) 6.960 0.830 ( 2.956 0.620 -1.647) 3.440 0.934 ( -1.953 0.706 0.489) 2.133 0.967 ( 0.419 2.105 -0.128) 2.150 0.986 ( 3.883 1.141 -2.814) 4.929 1.031 ( 1.245 2.194 2.510) 3.558 1.054 ( -7.354 2.162 0.120) 7.667 1.084 ( 5.365 -0.792 -5.014) 7.386 1.133 ( 2.663 2.045 -1.533) 3.691 1.173 ( -4.768 1.555 -2.562) 5.631 1.219 ( 0.625 2.551 0.005) 2.626 1.280 ( -0.586 3.973 -3.476) 5.312 1.321 ( -0.619 5.483 0.635) 5.554 1.359 ( 1.557 2.855 -2.458) 4.076 1.393 ( 2.873 4.124 2.463) 5.597 1.420 ( 0.016 1.290 -0.277) 1.320 1.462 ( 0.099 3.903 -0.071) 3.905 1.470 ( -1.577 2.326 -1.483) 3.178 1.480 ( -0.629 5.661 -0.983) 5.780 1.523 ( -1.295 1.298 -3.021) 3.534 1.545 ( -1.447 9.914 -0.625) 10.039 1.597 ( 0.965 1.243 -1.148) 1.948 1.623 ( 0.810 3.957 -0.408) 4.059 1.653 ( 0.092 0.839 -0.305) 0.898 1.666 ( 2.256 2.687 -0.392) 3.530 1.704 ( -0.240 3.913 -1.223) 4.107 1.734 ( -3.068 4.775 2.005) 6.020 1.763 ( 2.760 1.798 0.018) 3.294 1.783 ( -1.226 4.379 -0.039) 4.548 1.853 ( -0.796 0.655 0.486) 1.140 1.869 ( 0.755 8.518 0.467) 8.564 1.891 ( -1.223 -0.963 0.458) 1.623 1.917 ( 0.212 3.451 1.834) 3.913 1.932 ( -0.762 -2.288 0.375) 2.441 1.963 ( 1.303 2.294 -1.280) 2.932 2.022 ( 0.028 4.335 2.094) 4.814 2.056 ( 0.747 5.889 1.742) 6.187 2.100 ( 0.258 3.671 0.167) 3.684 2.121 ( -2.438 4.881 -2.337) 5.936 2.170 ( 0.347 2.904 -0.938) 3.071 2.256 ( 2.409 6.969 3.653) 8.229 2.319 ( -1.217 7.321 2.116) 7.717 2.340 ( 3.489 0.409 1.963) 4.024 2.395 ( -0.854 5.888 0.458) 5.967 2.420 ( -3.299 -0.108 -2.845) 4.358 2.469 ( -1.507 0.708 -1.279) 2.100 2.537 ( 2.162 1.141 0.641) 2.527 2.560 ( 0.686 0.429 1.583) 1.778 2.577 ( -3.741 3.584 -1.368) 5.358 2.635 ( -0.267 4.384 0.263) 4.400 2.659 ( 2.705 7.370 1.004) 7.915 2.702 ( 0.671 4.148 -3.757) 5.636 2.707 ( 1.860 4.679 1.877) 5.374 2.738 ( 0.456 3.131 -0.112) 3.166 2.806 ( 1.957 4.539 0.256) 4.950 2.821 ( -2.286 6.492 0.559) 6.905 2.841 ( 1.392 1.356 -1.690) 2.575 2.898 ( 0.146 3.263 0.290) 3.280 2.946 ( -2.760 4.823 0.214) 5.561 2.967 ( 0.286 4.770 1.221) 4.932 2.988 ( -0.714 3.222 0.608) 3.356 3.044 ( -1.530 0.160 0.542) 1.631 3.064 ( 0.889 -5.468 -0.145) 5.542 3.088 ( 1.183 2.815 -1.664) 3.477 3.125 ( 0.246 3.372 -0.462) 3.412 3.162 ( -2.217 0.691 1.845) 2.966 3.235 ( 1.426 0.390 0.440) 1.542 3.284 ( -0.038 7.327 2.027) 7.602 3.306 ( 0.404 -3.379 -1.752) 3.828 3.399 ( -1.907 4.876 -1.456) 5.435 3.420 ( -0.039 3.759 0.782) 3.839 3.469 ( 2.593 0.352 -0.690) 2.706 3.484 ( -0.482 5.952 -3.187) 6.769 3.537 ( 0.184 -5.306 -0.099) 5.310 3.568 ( 0.118 -7.018 -0.474) 7.035 3.632 ( 0.039 -1.092 -0.353) 1.149 3.642 ( 2.032 1.787 0.349) 2.729 3.688 ( -0.115 -0.952 0.082) 0.962 3.698 ( -1.744 -1.701 -1.278) 2.751 3.727 ( -0.189 -0.930 -0.077) 0.952 3.755 ( -0.165 0.981 -0.435) 1.086 3.775 ( 0.330 4.201 -0.071) 4.214 3.822 ( -0.300 2.792 -1.164) 3.040 3.873 ( -0.159 -2.816 0.603) 2.884 3.888 ( 1.167 -0.482 0.055) 1.263 3.908 ( -1.476 -0.886 0.306) 1.749 3.921 ( 0.626 -0.944 -1.115) 1.589 3.958 ( -0.144 -3.105 1.629) 3.509 3.962 ( -0.462 0.934 0.566) 1.186 3.973 ( 0.012 -1.738 0.219) 1.752 4.001 ( 0.927 -2.443 0.783) 2.727 4.031 ( -2.302 -1.042 -0.597) 2.597 4.055 ( 3.105 -0.881 0.356) 3.247 4.068 ( -1.230 1.039 -1.970) 2.544 4.094 ( 0.295 -2.898 -0.521) 2.959 4.129 ( -0.017 -3.337 -0.136) 3.340 4.170 ( 1.171 -3.351 0.955) 3.676 4.178 ( -0.398 -2.857 1.350) 3.185 4.186 ( -3.566 -2.484 0.795) 4.418 4.207 ( 0.297 -0.334 0.136) 0.467 4.238 ( 0.615 -1.047 0.316) 1.255 4.262 ( -0.187 0.509 0.274) 0.608 4.273 ( 0.857 2.841 -1.334) 3.254 4.296 ( 0.580 2.937 -0.690) 3.072 4.335 ( 0.149 -1.167 1.796) 2.146 4.386 ( -0.776 3.954 -5.764) 7.033 4.440 ( -0.974 1.321 -3.914) 4.244 4.489 ( 2.544 -1.596 -0.724) 3.090 4.500 ( -3.553 -2.566 -1.689) 4.697 4.526 ( -1.808 0.854 -2.169) 2.950 4.548 ( 1.329 -0.853 -0.073) 1.581 4.570 ( 0.302 -0.883 0.610) 1.115 4.615 ( 0.515 -0.799 1.162) 1.501 4.679 ( 0.423 -1.396 -0.110) 1.463 4.720 ( 0.018 -1.280 -0.357) 1.329 4.736 ( 0.344 -1.337 1.800) 2.269 4.781 ( 0.883 -1.660 -3.498) 3.971 4.856 ( -0.017 -1.313 -0.363) 1.363 4.888 ( -0.298 -3.737 -0.502) 3.782 4.985 ( 3.466 -2.740 0.509) 4.448 5.026 ( -1.497 -2.437 -2.920) 4.087 5.101 ( -2.959 -3.250 1.202) 4.557 5.164 ( 1.476 -3.574 0.575) 3.909 5.219 ( 0.550 -4.784 0.296) 4.824 5.255 ( 0.278 -5.403 -0.882) 5.481 5.314 ( -0.125 -4.386 1.016) 4.504 5.338 ( -0.542 -2.939 0.134) 2.991 5.370 ( 0.093 -4.544 1.653) 4.836 5.376 ( -0.015 -3.744 -0.280) 3.754 5.418 ( -0.417 -4.684 2.237) 5.208 5.461 ( -0.756 -4.382 2.782) 5.245 5.604 ( -0.684 -5.175 -0.453) 5.240 5.646 ( 0.788 -7.076 0.572) 7.143 ======================= Grid point 43 (19/35) ======================= q-point: ( 0.33 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.350 ( 6.626 1.178 9.500) 11.642 0.416 ( -5.138 2.151 -6.472) 8.539 0.545 ( 1.609 2.681 10.767) 11.212 0.648 ( -8.559 -1.837 -2.253) 9.039 0.693 ( -5.671 0.442 -0.950) 5.767 0.756 ( -7.318 2.924 6.630) 10.299 0.862 ( 1.957 3.741 -1.485) 4.476 0.891 ( 0.266 6.363 -0.044) 6.369 0.910 ( -1.307 6.343 -1.455) 6.637 0.976 ( -0.471 3.963 -5.589) 6.868 1.043 ( -0.165 3.380 -0.307) 3.398 1.126 ( 0.992 1.406 0.843) 1.916 1.139 ( 8.018 5.530 -2.191) 9.983 1.194 ( 6.571 4.915 -2.334) 8.532 1.231 ( 5.106 8.433 4.399) 10.796 1.272 ( 1.323 2.928 -2.716) 4.207 1.296 ( 0.811 4.103 1.247) 4.364 1.369 ( -4.835 6.047 -0.868) 7.791 1.392 ( 3.122 1.433 1.240) 3.652 1.417 ( 2.620 5.411 -2.052) 6.352 1.437 ( 0.048 4.353 0.081) 4.354 1.456 ( 4.787 1.523 3.056) 5.880 1.468 ( -1.759 3.198 -1.986) 4.156 1.477 ( 0.482 6.158 -0.589) 6.205 1.507 ( 0.151 4.055 0.339) 4.072 1.545 ( -0.734 4.726 -0.952) 4.877 1.568 ( -1.341 1.910 -0.512) 2.390 1.600 ( -1.365 3.186 -3.462) 4.899 1.621 ( -6.149 9.114 0.787) 11.023 1.649 ( -2.235 3.904 -1.222) 4.662 1.678 ( -1.431 3.029 0.082) 3.350 1.699 ( 2.506 3.210 -2.135) 4.598 1.730 ( 0.682 2.410 0.599) 2.576 1.758 ( -1.887 3.288 -0.098) 3.792 1.776 ( -5.580 7.046 1.079) 9.053 1.801 ( -0.132 4.403 -1.084) 4.536 1.885 ( -4.804 9.296 -0.127) 10.464 1.904 ( -2.308 6.312 -2.998) 7.359 1.963 ( -2.364 4.389 2.540) 5.595 2.001 ( 2.769 1.692 0.604) 3.301 2.077 ( 2.423 1.045 2.900) 3.920 2.099 ( 1.627 3.153 -0.954) 3.674 2.118 ( 4.876 -0.362 -1.555) 5.131 2.149 ( 1.929 -0.141 2.371) 3.060 2.185 ( 5.063 0.912 -0.542) 5.173 2.237 ( -3.139 3.156 -1.203) 4.611 2.270 ( -4.401 2.733 0.459) 5.201 2.353 ( 0.491 2.513 4.072) 4.810 2.399 ( -0.317 0.235 -1.192) 1.256 2.419 ( 2.550 1.582 2.557) 3.942 2.472 ( 1.223 2.273 1.451) 2.961 2.507 ( -3.582 3.689 -1.590) 5.382 2.533 ( -2.748 2.466 0.860) 3.791 2.558 ( -0.797 0.725 -0.037) 1.078 2.586 ( -1.163 4.074 -0.596) 4.278 2.629 ( -1.894 2.976 -1.521) 3.841 2.688 ( -3.152 0.215 -1.530) 3.511 2.729 ( 1.822 10.244 -0.426) 10.413 2.746 ( 1.086 4.881 1.020) 5.104 2.787 ( -2.375 10.623 1.449) 10.982 2.827 ( -2.657 -0.508 0.373) 2.731 2.877 ( 1.170 0.863 0.732) 1.628 2.907 ( 0.537 5.545 0.514) 5.595 2.932 ( 0.676 5.849 0.667) 5.925 2.957 ( 2.173 4.763 -3.515) 6.306 2.995 ( -1.061 5.199 3.418) 6.311 3.055 ( -1.147 1.562 -0.395) 1.977 3.085 ( 3.158 3.962 -0.899) 5.146 3.108 ( 0.641 -0.085 -2.023) 2.124 3.123 ( -0.633 2.460 -0.606) 2.611 3.192 ( 6.305 1.197 2.121) 6.759 3.247 ( 0.174 2.286 -1.055) 2.524 3.284 ( 2.398 -2.411 0.151) 3.404 3.351 ( 1.034 2.216 2.729) 3.664 3.393 ( 0.871 3.639 -0.545) 3.782 3.408 ( -1.345 1.902 -1.960) 3.045 3.448 ( -1.183 -0.595 2.141) 2.518 3.513 ( -0.950 -1.570 -0.860) 2.027 3.521 ( 0.451 -4.308 -0.696) 4.387 3.571 ( -0.128 -6.557 -0.647) 6.590 3.612 ( -1.174 2.082 -1.473) 2.807 3.648 ( -2.779 -1.469 0.467) 3.178 3.654 ( -3.090 -0.055 -2.020) 3.692 3.666 ( -3.122 1.306 0.812) 3.481 3.689 ( 1.001 1.389 1.190) 2.085 3.766 ( -0.542 2.810 0.918) 3.005 3.788 ( 2.029 -0.971 -0.753) 2.372 3.827 ( 1.029 3.309 -1.257) 3.686 3.854 ( -0.532 0.172 -0.217) 0.600 3.873 ( -2.000 -2.442 0.474) 3.192 3.902 ( 1.160 -1.474 0.069) 1.877 3.925 ( -0.911 0.552 1.487) 1.829 3.929 ( -1.240 1.638 0.953) 2.264 3.954 ( 1.077 -3.612 0.914) 3.879 3.971 ( -0.119 0.174 -1.832) 1.844 3.987 ( -0.902 -3.028 0.866) 3.276 4.023 ( -1.372 -3.405 -1.361) 3.915 4.055 ( 1.559 -5.035 1.132) 5.391 4.112 ( 0.954 -5.231 -0.408) 5.333 4.120 ( -0.742 -1.835 2.235) 2.985 4.154 ( 2.230 1.613 -0.273) 2.766 4.160 ( 1.211 -3.546 -0.580) 3.792 4.177 ( 0.852 -2.091 1.261) 2.586 4.204 ( -0.023 -1.406 -1.203) 1.850 4.218 ( 0.084 -3.523 0.021) 3.524 4.238 ( -1.049 -1.458 -0.263) 1.815 4.273 ( -0.340 5.582 -1.683) 5.840 4.290 ( 3.319 3.711 0.139) 4.980 4.314 ( 0.366 -0.034 -1.057) 1.119 4.348 ( -0.249 3.783 -0.629) 3.843 4.398 ( 0.427 -0.089 0.330) 0.547 4.409 ( 1.793 -0.723 -2.085) 2.844 4.447 ( -1.505 -0.265 0.176) 1.539 4.478 ( -1.869 -0.083 -0.781) 2.027 4.539 ( 0.064 -1.231 0.850) 1.497 4.573 ( 1.036 -0.441 -2.457) 2.703 4.583 ( 2.161 -2.413 -0.421) 3.267 4.608 ( -0.174 -0.631 0.909) 1.120 4.668 ( -1.549 -1.405 -2.369) 3.160 4.733 ( 0.821 -0.746 1.911) 2.210 4.755 ( 0.152 -2.333 0.576) 2.408 4.787 ( -0.533 -1.974 -0.680) 2.155 4.873 ( 0.188 -3.540 -4.678) 5.869 4.893 ( 1.782 -2.201 0.329) 2.851 4.983 ( -2.870 -2.692 -1.144) 4.098 5.013 ( -0.315 -2.840 -0.022) 2.857 5.085 ( 1.981 -3.657 0.808) 4.237 5.180 ( -0.379 -3.425 -0.844) 3.548 5.212 ( -0.739 -4.094 -1.556) 4.442 5.257 ( -0.205 -5.795 -0.277) 5.805 5.301 ( -0.170 -3.385 1.619) 3.756 5.360 ( -0.012 -4.002 1.026) 4.132 5.377 ( 1.910 -5.245 0.446) 5.600 5.397 ( 0.656 -5.148 1.335) 5.359 5.414 ( 0.298 -3.703 2.811) 4.659 5.448 ( -0.192 -3.629 1.866) 4.085 5.581 ( -0.528 -3.618 -0.993) 3.789 5.653 ( -0.601 -7.135 0.097) 7.161 ======================= Grid point 44 (20/35) ======================= q-point: (-0.33 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.263 ( -3.295 3.951 7.233) 8.876 0.486 ( -3.463 0.685 1.506) 3.838 0.588 ( 1.696 0.612 3.608) 4.033 0.629 ( 6.247 0.923 0.417) 6.328 0.683 ( 11.859 -4.396 -0.616) 12.662 0.730 ( 4.989 3.126 5.391) 7.983 0.868 ( -4.213 6.402 0.697) 7.695 0.894 ( 1.422 2.801 -3.272) 4.536 0.924 ( 2.562 6.236 1.164) 6.842 0.977 ( 0.669 7.355 -7.809) 10.748 1.051 ( -2.046 3.480 -1.023) 4.165 1.105 ( -5.296 5.073 1.229) 7.436 1.115 ( -5.300 6.365 1.532) 8.424 1.206 ( -1.723 5.299 1.116) 5.683 1.214 ( -4.078 3.863 -1.282) 5.761 1.289 ( -3.033 2.951 1.561) 4.510 1.315 ( 1.504 5.958 -0.006) 6.145 1.353 ( -3.493 6.841 -2.374) 8.040 1.362 ( -3.892 3.484 2.107) 5.633 1.421 ( -2.469 4.177 -1.044) 4.963 1.440 ( 0.810 5.912 -2.723) 6.559 1.453 ( 1.376 0.363 1.095) 1.796 1.483 ( -0.848 4.701 -0.029) 4.777 1.497 ( -2.491 3.899 -0.930) 4.720 1.532 ( 0.368 0.602 -2.385) 2.487 1.545 ( 4.619 2.031 0.336) 5.057 1.562 ( 1.625 3.789 -1.033) 4.250 1.576 ( 2.543 5.110 -1.693) 5.953 1.610 ( 3.322 3.339 0.760) 4.771 1.650 ( -4.108 8.225 1.281) 9.282 1.685 ( 0.115 3.360 -1.432) 3.654 1.693 ( 4.484 5.107 -1.713) 7.008 1.737 ( 3.725 4.571 1.207) 6.019 1.743 ( -0.333 1.374 -0.179) 1.425 1.776 ( 1.317 3.387 -0.125) 3.636 1.839 ( 0.524 5.567 -2.291) 6.043 1.845 ( 6.165 9.590 0.531) 11.412 1.920 ( 2.711 6.539 -0.701) 7.114 1.985 ( 1.687 4.633 1.056) 5.043 2.000 ( -0.394 2.768 -0.408) 2.826 2.067 ( -4.905 -1.184 0.692) 5.094 2.091 ( -1.880 4.278 2.170) 5.153 2.128 ( -4.725 -0.122 -1.512) 4.962 2.158 ( -1.119 -0.616 0.640) 1.429 2.186 ( -3.271 2.739 -0.831) 4.346 2.200 ( 2.560 1.876 1.447) 3.489 2.274 ( 1.562 2.344 0.976) 2.981 2.326 ( -1.810 2.466 3.802) 4.879 2.427 ( -3.178 3.561 -1.622) 5.040 2.449 ( 4.146 0.385 0.372) 4.180 2.467 ( 4.076 3.100 0.781) 5.180 2.519 ( -0.372 1.363 -0.327) 1.450 2.534 ( 0.020 1.975 0.825) 2.140 2.555 ( 2.884 3.929 0.073) 4.874 2.584 ( 1.846 4.353 -0.737) 4.785 2.618 ( 1.420 1.279 -0.555) 1.990 2.658 ( 0.191 -1.206 0.153) 1.230 2.724 ( -0.502 10.186 -0.060) 10.199 2.757 ( -0.705 5.033 0.093) 5.083 2.791 ( 1.815 11.047 1.236) 11.263 2.820 ( 0.199 0.997 0.929) 1.377 2.854 ( -4.047 1.545 1.795) 4.689 2.907 ( 0.201 5.597 0.206) 5.605 2.932 ( 1.272 3.710 -0.674) 3.979 2.962 ( 1.110 6.392 -0.622) 6.518 3.029 ( 3.288 6.270 0.272) 7.085 3.060 ( -0.612 -0.659 -0.065) 0.902 3.092 ( -3.895 -0.354 -0.638) 3.963 3.100 ( 0.234 2.242 -1.211) 2.559 3.114 ( -1.365 2.446 -1.915) 3.393 3.216 ( -3.838 3.241 -1.443) 5.226 3.243 ( -3.303 0.590 2.022) 3.918 3.273 ( -1.098 -1.068 -0.520) 1.618 3.341 ( 0.345 2.362 3.689) 4.394 3.381 ( -0.298 1.954 -0.914) 2.178 3.423 ( -1.795 1.472 -1.286) 2.654 3.463 ( 4.262 -1.315 2.451) 5.089 3.507 ( 0.736 0.848 -2.927) 3.135 3.539 ( -3.487 -3.306 -2.101) 5.245 3.568 ( -2.023 -2.487 1.108) 3.392 3.576 ( 1.725 -3.307 0.390) 3.750 3.632 ( 7.365 3.023 0.894) 8.011 3.647 ( 0.170 -2.273 0.313) 2.300 3.661 ( 2.252 0.630 -0.580) 2.410 3.727 ( 1.370 0.505 -0.842) 1.686 3.748 ( -1.102 -0.111 0.971) 1.473 3.806 ( -0.727 -0.391 0.919) 1.235 3.814 ( -1.371 3.567 -2.065) 4.344 3.840 ( 0.125 1.994 0.999) 2.234 3.874 ( 1.819 -2.058 -0.191) 2.753 3.906 ( -0.116 -1.058 0.760) 1.308 3.923 ( 0.630 -1.924 0.695) 2.141 3.943 ( 1.498 2.983 0.451) 3.368 3.957 ( -1.388 -2.413 0.635) 2.855 3.971 ( 0.087 -0.598 -0.940) 1.117 3.985 ( 1.394 -2.258 0.117) 2.656 4.013 ( 0.384 -3.624 -0.480) 3.676 4.072 ( -0.615 -5.032 -0.368) 5.082 4.096 ( -1.682 -5.564 0.967) 5.893 4.127 ( -1.842 -0.911 1.152) 2.356 4.136 ( 0.092 -2.786 -0.228) 2.797 4.181 ( 1.340 -1.370 -0.663) 2.028 4.188 ( -0.217 -0.336 0.825) 0.917 4.201 ( -1.696 -0.267 -0.843) 1.913 4.213 ( 1.089 -7.304 -0.200) 7.387 4.242 ( 0.211 0.662 0.704) 0.989 4.269 ( -0.670 4.657 -0.874) 4.786 4.295 ( -2.592 1.785 -0.849) 3.260 4.299 ( -1.421 1.190 -0.788) 2.014 4.353 ( 1.658 3.296 -0.608) 3.740 4.399 ( -3.163 0.636 -1.378) 3.508 4.436 ( 1.743 -1.909 -2.731) 3.760 4.449 ( 0.986 -0.089 -0.026) 0.990 4.485 ( 3.584 -0.206 -1.160) 3.773 4.546 ( 0.320 0.436 1.149) 1.270 4.575 ( -0.787 -1.655 -1.480) 2.355 4.590 ( -1.408 -1.953 -0.188) 2.414 4.606 ( -2.397 -0.182 -2.218) 3.271 4.650 ( 1.940 -1.570 -0.716) 2.596 4.731 ( -0.749 -1.075 0.348) 1.356 4.756 ( -1.605 -1.706 2.099) 3.145 4.770 ( 0.546 -1.961 -0.823) 2.196 4.874 ( 0.057 -2.964 -3.268) 4.412 4.906 ( -2.600 -3.429 -0.087) 4.304 4.929 ( 1.061 -1.228 2.178) 2.716 5.033 ( 1.079 -2.964 -1.783) 3.623 5.129 ( 2.018 -4.827 0.502) 5.256 5.151 ( -1.920 -3.577 -0.867) 4.151 5.209 ( 0.153 -3.249 -1.338) 3.517 5.252 ( 0.013 -5.842 -0.153) 5.844 5.299 ( 0.217 -2.893 1.820) 3.425 5.359 ( -0.093 -3.398 0.835) 3.500 5.386 ( -1.360 -5.958 0.001) 6.111 5.396 ( -0.832 -4.441 0.895) 4.606 5.421 ( 0.131 -3.724 1.729) 4.107 5.459 ( 0.852 -4.758 1.778) 5.150 5.586 ( 1.028 -3.978 -1.341) 4.322 5.643 ( -0.004 -7.354 0.835) 7.401 ======================= Grid point 45 (21/35) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( -2.136 14.657 6.223) 16.066 0.784 ( 6.053 11.571 -4.964) 13.970 0.824 ( -3.404 13.613 0.657) 14.048 0.880 ( 3.347 8.261 -2.438) 9.241 0.907 ( 0.210 8.842 0.031) 8.844 0.963 ( -6.401 8.032 0.844) 10.305 0.994 ( 3.448 6.062 0.843) 7.025 1.015 ( 3.337 12.166 -0.773) 12.639 1.073 ( -0.138 10.945 0.203) 10.948 1.086 ( -6.729 5.223 3.779) 9.318 1.098 ( 3.344 5.100 -0.235) 6.104 1.149 ( 0.407 8.726 -1.138) 8.809 1.157 ( -2.767 5.966 -1.703) 6.793 1.238 ( 0.807 6.167 -0.322) 6.228 1.286 ( -0.023 4.616 0.411) 4.635 1.331 ( -2.209 11.275 2.100) 11.680 1.379 ( 2.908 3.461 2.092) 4.981 1.434 ( 2.049 9.527 0.963) 9.792 1.454 ( -0.179 5.741 -1.257) 5.880 1.476 ( -2.740 3.643 -2.171) 5.050 1.521 ( -1.962 8.243 -0.786) 8.510 1.535 ( 0.786 6.653 -0.300) 6.706 1.581 ( 0.848 7.430 -0.896) 7.531 1.604 ( -0.399 6.191 -0.629) 6.235 1.632 ( 1.633 3.732 -0.863) 4.164 1.644 ( -0.181 7.697 -0.925) 7.754 1.685 ( -0.302 4.213 -1.926) 4.642 1.706 ( 0.099 4.417 -0.293) 4.427 1.723 ( 0.440 3.494 -1.606) 3.871 1.769 ( 1.061 6.021 -0.181) 6.117 1.773 ( -0.057 4.020 0.134) 4.022 1.807 ( -1.633 3.314 0.809) 3.782 1.848 ( 2.090 5.250 -1.139) 5.764 1.877 ( -1.914 2.905 0.542) 3.521 1.887 ( 2.802 1.885 -0.055) 3.377 1.904 ( -0.570 4.512 1.818) 4.898 1.957 ( -3.588 5.773 -1.228) 6.907 1.992 ( 1.152 4.911 1.796) 5.354 2.025 ( -0.989 4.305 -0.399) 4.435 2.054 ( 3.419 6.181 -2.716) 7.567 2.101 ( -0.864 2.135 -0.105) 2.306 2.138 ( -1.972 7.747 4.062) 8.967 2.198 ( 0.796 5.391 -1.213) 5.583 2.232 ( 1.984 5.869 1.426) 6.357 2.271 ( -4.510 4.124 0.012) 6.111 2.328 ( 3.190 1.664 -2.112) 4.172 2.375 ( 2.036 4.374 0.617) 4.863 2.426 ( 0.228 -0.508 1.223) 1.344 2.461 ( -1.262 5.623 0.593) 5.793 2.494 ( -3.339 2.486 1.456) 4.410 2.525 ( 1.526 2.022 0.373) 2.561 2.546 ( 0.061 0.566 1.433) 1.542 2.572 ( 1.588 0.304 -1.454) 2.174 2.653 ( -2.570 1.624 1.706) 3.486 2.680 ( -2.006 -1.026 0.455) 2.299 2.718 ( 0.999 2.465 -0.746) 2.762 2.760 ( -0.046 3.695 -1.440) 3.966 2.797 ( 0.542 -0.632 -0.338) 0.899 2.844 ( 0.589 3.458 1.424) 3.786 2.860 ( -0.481 6.714 -0.108) 6.732 2.919 ( 3.129 -1.334 -0.901) 3.519 2.942 ( 3.989 1.526 -2.382) 4.890 2.970 ( -0.209 1.603 -0.096) 1.620 2.976 ( -2.208 4.950 0.277) 5.427 2.995 ( -3.190 2.794 2.105) 4.734 3.037 ( 1.875 1.652 0.362) 2.525 3.070 ( -1.774 -0.871 -0.400) 2.016 3.086 ( 2.549 1.761 -0.713) 3.179 3.123 ( -1.340 2.199 -0.896) 2.727 3.148 ( 0.378 -1.575 -0.045) 1.620 3.168 ( -1.632 5.396 -0.400) 5.651 3.214 ( -0.230 -3.514 -1.397) 3.788 3.307 ( -2.013 3.121 1.267) 3.924 3.314 ( 2.021 -2.972 0.971) 3.723 3.351 ( 0.034 -7.068 0.063) 7.068 3.366 ( -0.090 -8.547 -0.199) 8.549 3.466 ( -0.293 -0.019 -0.114) 0.314 3.472 ( -1.038 -1.804 1.708) 2.693 3.485 ( 2.768 -2.520 1.046) 3.887 3.596 ( 0.121 -2.810 -0.824) 2.931 3.605 ( -1.323 -0.896 -1.567) 2.238 3.625 ( -0.398 0.744 -0.914) 1.244 3.657 ( -0.586 2.600 -0.394) 2.694 3.740 ( 0.148 4.041 0.891) 4.140 3.768 ( 0.075 2.033 1.402) 2.470 3.789 ( 1.533 0.180 -0.371) 1.587 3.806 ( 0.262 -2.148 0.936) 2.357 3.826 ( 0.342 4.806 0.616) 4.857 3.836 ( 0.723 0.033 1.110) 1.325 3.857 ( -0.626 -1.681 0.070) 1.795 3.869 ( -0.109 -2.794 -1.679) 3.262 3.883 ( -0.484 -5.518 -0.531) 5.564 3.903 ( 0.298 -1.957 -0.620) 2.074 3.930 ( 0.905 -5.040 0.773) 5.178 3.965 ( -1.843 -1.368 -0.488) 2.346 3.967 ( 0.455 -4.284 -0.311) 4.319 3.977 ( 0.234 1.740 0.328) 1.786 4.022 ( -0.950 -1.147 1.466) 2.089 4.045 ( 1.931 0.523 1.696) 2.623 4.076 ( -0.047 -0.160 0.606) 0.629 4.101 ( -1.405 -2.119 1.629) 3.019 4.130 ( -0.383 0.193 0.821) 0.926 4.140 ( -0.016 -1.710 -0.079) 1.712 4.180 ( -1.546 1.456 -2.714) 3.446 4.211 ( -0.122 2.938 2.503) 3.862 4.255 ( 3.094 0.687 1.226) 3.398 4.287 ( -0.883 0.630 0.621) 1.250 4.297 ( 0.052 2.229 -1.409) 2.638 4.309 ( -0.859 1.979 -1.191) 2.464 4.352 ( 0.429 -2.075 -1.321) 2.497 4.371 ( -0.137 -0.685 -3.093) 3.171 4.430 ( 0.317 -3.674 -0.071) 3.688 4.470 ( -0.235 1.158 0.050) 1.182 4.482 ( 0.958 -0.863 -0.024) 1.290 4.513 ( -1.364 -0.878 -0.205) 1.635 4.530 ( 0.203 -1.529 -0.387) 1.590 4.562 ( -0.822 0.505 -3.175) 3.318 4.587 ( 0.471 -2.356 2.715) 3.626 4.627 ( 0.054 -3.843 0.759) 3.918 4.654 ( -0.052 -4.906 -1.596) 5.160 4.690 ( -0.296 -2.860 0.874) 3.005 4.732 ( 1.454 -3.878 -1.864) 4.542 4.771 ( -1.433 -6.484 -0.379) 6.651 4.810 ( 0.629 -3.924 -4.884) 6.296 4.901 ( 0.733 -5.697 2.957) 6.461 4.959 ( 0.141 -4.019 -0.708) 4.083 5.022 ( -1.758 -5.183 -2.513) 6.022 5.057 ( 1.965 -7.081 1.019) 7.419 5.100 ( -0.344 -6.815 0.287) 6.829 5.112 ( 0.104 -7.162 0.093) 7.163 5.216 ( -0.858 -4.872 -0.618) 4.986 5.253 ( 1.209 -5.551 1.237) 5.815 5.257 ( -1.123 -5.338 1.206) 5.587 5.304 ( -0.276 -3.829 0.277) 3.849 5.321 ( 0.130 -4.215 3.508) 5.485 5.380 ( 0.006 -3.877 1.140) 4.041 5.495 ( 0.365 -7.663 -1.369) 7.793 5.503 ( -0.143 -4.848 -0.915) 4.936 ======================= Grid point 46 (22/35) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( -4.972 13.628 -0.083) 14.507 0.641 ( -8.539 15.273 3.263) 17.799 0.723 ( -6.225 15.561 -1.023) 16.791 0.778 ( -5.089 16.320 -0.751) 17.112 0.834 ( -2.026 12.089 9.145) 15.293 0.885 ( -6.414 9.722 3.618) 12.196 0.981 ( 0.659 6.440 -7.771) 10.115 1.040 ( -0.610 8.900 0.020) 8.921 1.085 ( 0.607 11.631 -0.596) 11.662 1.101 ( 3.602 7.224 -3.020) 8.619 1.142 ( 0.349 7.079 -4.416) 8.351 1.164 ( 3.155 3.583 -0.259) 4.781 1.257 ( 2.396 4.327 2.192) 5.410 1.269 ( 1.041 4.595 -0.413) 4.729 1.323 ( 1.452 4.186 -0.939) 4.529 1.379 ( 0.112 4.675 -1.032) 4.789 1.426 ( 5.746 2.618 1.656) 6.528 1.445 ( 1.469 4.455 1.129) 4.825 1.454 ( 4.140 5.673 0.090) 7.023 1.507 ( -1.459 5.095 -0.452) 5.319 1.544 ( -2.699 4.165 0.558) 4.994 1.570 ( -0.444 2.809 -2.673) 3.903 1.588 ( 0.082 6.469 -1.650) 6.677 1.600 ( 7.040 7.943 2.979) 11.024 1.624 ( -1.787 5.344 -0.033) 5.635 1.644 ( -0.404 8.800 0.659) 8.834 1.663 ( -0.231 9.640 0.276) 9.647 1.694 ( 0.738 7.788 -1.932) 8.058 1.721 ( 0.995 5.268 -1.758) 5.642 1.755 ( -1.042 3.006 0.326) 3.198 1.762 ( -1.560 5.244 -0.678) 5.513 1.778 ( -3.461 2.626 0.574) 4.382 1.833 ( 0.280 4.912 0.491) 4.945 1.857 ( -1.380 10.656 0.608) 10.762 1.892 ( 1.120 4.948 0.118) 5.075 1.942 ( 0.440 5.599 -1.618) 5.845 1.999 ( 4.054 3.542 0.844) 5.450 2.032 ( 1.461 2.612 0.909) 3.128 2.064 ( 1.033 2.739 0.729) 3.016 2.079 ( 1.186 5.411 -0.659) 5.579 2.110 ( 1.034 0.563 -0.373) 1.235 2.145 ( 0.112 5.038 2.501) 5.625 2.169 ( -1.440 6.619 -1.576) 6.954 2.216 ( 1.088 5.806 -1.997) 6.236 2.246 ( 0.249 5.532 -0.186) 5.541 2.306 ( -5.087 2.444 0.396) 5.657 2.380 ( -2.681 7.720 -1.455) 8.301 2.400 ( -1.136 0.515 0.782) 1.473 2.457 ( 0.323 3.759 2.767) 4.679 2.478 ( -1.558 5.304 1.049) 5.627 2.505 ( 1.283 0.902 0.477) 1.639 2.545 ( 0.311 -0.779 1.448) 1.673 2.571 ( -2.928 2.740 -2.137) 4.544 2.588 ( -1.477 2.390 1.649) 3.258 2.628 ( 0.446 -0.307 1.146) 1.267 2.691 ( -3.628 3.775 -1.597) 5.474 2.731 ( -4.013 4.389 -1.752) 6.200 2.742 ( -0.637 0.631 0.536) 1.044 2.798 ( -0.394 -0.324 -0.742) 0.901 2.876 ( 0.456 0.948 0.556) 1.190 2.926 ( -0.732 -1.258 0.949) 1.737 2.952 ( 0.300 2.857 -0.322) 2.891 2.970 ( -2.655 -0.358 2.234) 3.489 3.013 ( 1.371 0.886 -0.220) 1.647 3.022 ( 1.655 1.198 -2.382) 3.138 3.069 ( 0.643 -0.944 -0.903) 1.456 3.078 ( 1.478 6.686 0.985) 6.917 3.105 ( 0.908 0.797 -1.017) 1.580 3.121 ( 0.983 3.413 -0.572) 3.598 3.201 ( 3.827 -2.239 1.632) 4.725 3.226 ( 2.744 5.881 -0.677) 6.525 3.280 ( 1.284 2.039 2.347) 3.364 3.296 ( 5.143 -0.464 -0.844) 5.232 3.334 ( -0.753 -4.276 0.009) 4.342 3.369 ( 1.855 -7.713 -1.123) 8.012 3.391 ( 1.414 -5.906 -0.193) 6.076 3.428 ( -2.374 -1.697 -0.856) 3.041 3.471 ( 1.336 2.210 0.663) 2.666 3.514 ( 1.137 1.067 1.987) 2.525 3.555 ( -3.187 4.127 -0.861) 5.284 3.595 ( -0.894 -0.219 1.223) 1.530 3.610 ( -0.310 -2.616 -1.183) 2.887 3.646 ( -2.899 -0.319 -1.150) 3.135 3.703 ( -1.026 -1.023 0.154) 1.457 3.758 ( 0.223 3.474 0.901) 3.596 3.779 ( -0.283 2.274 -0.532) 2.353 3.807 ( 1.071 -3.856 -0.024) 4.002 3.821 ( -2.179 -1.027 0.660) 2.498 3.831 ( -2.166 -0.587 -0.251) 2.258 3.846 ( -2.099 -3.388 -0.144) 3.988 3.875 ( 1.194 0.098 0.923) 1.512 3.891 ( -1.846 -2.216 -0.238) 2.894 3.896 ( 1.296 -5.359 0.956) 5.596 3.942 ( 0.122 -0.994 -0.804) 1.284 3.949 ( 1.400 0.049 -1.243) 1.873 3.978 ( 0.471 -3.791 0.777) 3.898 3.982 ( 1.210 1.365 -0.594) 1.919 4.009 ( -0.362 0.539 0.026) 0.650 4.014 ( -1.113 1.243 1.316) 2.124 4.033 ( -2.627 -1.143 0.934) 3.013 4.089 ( -1.044 -1.671 3.221) 3.775 4.124 ( -1.215 -2.430 -0.701) 2.806 4.149 ( -1.601 0.539 -2.252) 2.815 4.169 ( 2.259 -0.838 0.781) 2.533 4.209 ( -2.394 -2.748 -1.010) 3.782 4.232 ( 1.617 -0.180 4.786) 5.055 4.314 ( 1.277 1.134 -0.425) 1.761 4.317 ( 0.526 -1.491 -1.282) 2.035 4.341 ( 1.143 0.286 -3.286) 3.491 4.379 ( 1.099 -0.363 0.267) 1.188 4.409 ( 4.373 3.347 -0.444) 5.525 4.435 ( -0.012 -1.391 0.011) 1.391 4.449 ( -1.661 0.478 0.242) 1.745 4.478 ( -2.448 2.447 -0.943) 3.587 4.519 ( 1.535 -3.339 -0.189) 3.680 4.531 ( 0.843 -0.170 0.218) 0.887 4.563 ( 0.784 -0.400 -0.861) 1.232 4.584 ( -0.069 -2.105 0.264) 2.122 4.625 ( -1.038 -2.707 -0.938) 3.047 4.672 ( 1.120 -5.380 -0.436) 5.513 4.687 ( -0.112 -3.601 0.018) 3.603 4.724 ( -0.824 -4.502 1.365) 4.776 4.776 ( 1.004 -6.037 -2.741) 6.706 4.821 ( 0.542 -4.567 -3.146) 5.572 4.894 ( -1.502 -5.365 2.210) 5.993 4.967 ( 0.594 -2.423 -1.916) 3.146 4.990 ( -0.920 -5.626 -0.607) 5.733 5.071 ( -0.352 -8.820 -0.280) 8.831 5.097 ( 0.068 -6.670 -0.212) 6.674 5.122 ( 0.402 -5.560 0.069) 5.575 5.219 ( 0.703 -4.914 1.336) 5.140 5.233 ( -0.611 -7.025 2.408) 7.451 5.265 ( 0.062 -5.549 0.235) 5.554 5.304 ( 0.262 -4.056 -0.109) 4.066 5.337 ( 0.740 -3.751 2.947) 4.827 5.378 ( -0.175 -3.293 0.614) 3.354 5.491 ( -0.578 -8.194 -1.602) 8.369 5.498 ( -0.146 -4.360 -0.734) 4.424 ======================= Grid point 47 (23/35) ======================= q-point: (-0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 7.889 17.205 -1.925) 19.025 0.654 ( 4.640 11.016 3.781) 12.537 0.703 ( 9.113 15.863 5.006) 18.967 0.759 ( 0.921 13.329 -0.293) 13.364 0.794 ( 1.947 12.957 0.621) 13.117 0.889 ( 5.150 11.263 5.798) 13.675 1.000 ( 1.198 8.227 -4.578) 9.491 1.056 ( -0.919 10.441 0.052) 10.481 1.089 ( 0.357 8.772 -1.437) 8.896 1.096 ( -1.533 9.359 -2.964) 9.936 1.153 ( -4.878 5.465 -2.061) 7.609 1.158 ( 2.487 4.044 -3.909) 6.150 1.253 ( -1.148 5.572 0.813) 5.747 1.303 ( 2.357 1.104 -0.878) 2.747 1.330 ( -3.364 7.353 1.720) 8.267 1.359 ( -6.357 2.836 -2.937) 7.555 1.403 ( -5.024 2.164 1.589) 5.696 1.451 ( 2.560 3.320 3.001) 5.155 1.488 ( -7.268 8.475 -0.579) 11.180 1.499 ( 1.730 4.337 -0.422) 4.688 1.543 ( 3.002 4.412 -1.286) 5.489 1.554 ( 0.351 4.546 -1.384) 4.765 1.572 ( -0.815 7.681 0.748) 7.760 1.612 ( -0.824 6.611 0.588) 6.688 1.644 ( 1.461 7.771 -0.285) 7.913 1.649 ( -3.023 7.757 -0.044) 8.325 1.666 ( 2.226 5.048 -0.101) 5.518 1.685 ( -6.395 11.922 -0.390) 13.535 1.713 ( 1.655 6.577 -2.726) 7.310 1.736 ( 0.699 3.198 1.594) 3.641 1.753 ( 0.698 1.933 0.404) 2.095 1.785 ( 2.992 3.008 -0.356) 4.257 1.822 ( 0.195 5.367 1.457) 5.565 1.849 ( 2.846 6.906 1.634) 7.646 1.906 ( -2.813 6.219 -2.060) 7.130 1.955 ( -0.792 5.278 -1.379) 5.512 2.007 ( -1.369 5.512 0.848) 5.743 2.037 ( -0.661 2.250 -0.618) 2.425 2.051 ( -1.388 3.627 1.515) 4.169 2.080 ( -5.801 2.218 -0.625) 6.242 2.103 ( 1.138 3.025 0.825) 3.336 2.140 ( 1.228 4.753 0.757) 4.967 2.187 ( 1.003 8.387 0.512) 8.462 2.196 ( 0.174 2.815 -1.729) 3.308 2.282 ( 0.261 5.682 -3.176) 6.515 2.297 ( 3.238 5.843 1.330) 6.811 2.337 ( -0.781 4.415 1.261) 4.658 2.392 ( 1.745 2.231 1.274) 3.106 2.471 ( 4.008 3.273 1.294) 5.334 2.502 ( -1.642 1.559 1.681) 2.820 2.517 ( 1.840 0.804 -1.775) 2.680 2.540 ( 0.133 3.225 0.581) 3.279 2.558 ( -0.976 1.059 0.530) 1.535 2.611 ( 3.763 0.179 0.326) 3.781 2.646 ( 1.399 1.936 -0.438) 2.429 2.686 ( 1.790 5.376 -2.336) 6.129 2.699 ( 4.673 4.756 1.059) 6.751 2.749 ( 1.146 2.026 0.025) 2.328 2.797 ( -0.182 -1.218 -0.860) 1.502 2.885 ( 0.103 0.812 0.026) 0.819 2.911 ( -1.511 0.086 1.682) 2.263 2.932 ( -0.009 -3.084 0.635) 3.148 2.965 ( 0.169 3.500 2.197) 4.135 3.005 ( -1.056 3.468 -0.243) 3.633 3.040 ( 0.105 -1.773 -2.306) 2.911 3.063 ( -1.018 -1.813 0.093) 2.081 3.077 ( -1.470 3.833 0.721) 4.168 3.107 ( -1.648 4.743 -1.036) 5.127 3.129 ( 0.402 3.165 -1.005) 3.345 3.209 ( -4.581 2.669 -0.865) 5.372 3.233 ( -1.281 1.374 0.890) 2.079 3.272 ( -2.202 -0.238 1.183) 2.511 3.311 ( -3.634 0.081 -0.177) 3.639 3.330 ( 0.312 -4.723 0.002) 4.733 3.370 ( -1.144 -3.534 -0.530) 3.752 3.380 ( -1.494 -7.759 -0.257) 7.905 3.424 ( 1.805 -0.254 -0.484) 1.886 3.471 ( -0.827 0.790 0.323) 1.189 3.516 ( -3.578 -0.110 2.239) 4.222 3.570 ( 3.344 0.162 -2.222) 4.018 3.589 ( 0.926 1.719 0.324) 1.980 3.609 ( 4.042 2.596 0.344) 4.816 3.645 ( 1.539 -1.983 -1.007) 2.705 3.707 ( 1.172 -1.093 -0.165) 1.611 3.757 ( -0.008 2.599 1.044) 2.801 3.772 ( -0.789 3.010 0.270) 3.123 3.787 ( -0.908 -1.861 1.004) 2.301 3.816 ( 0.779 -1.802 0.461) 2.016 3.841 ( 1.701 -3.422 -0.617) 3.871 3.852 ( 2.628 -3.057 -0.558) 4.070 3.867 ( -0.182 -1.198 0.961) 1.547 3.891 ( -0.114 -0.309 0.761) 0.830 3.916 ( -0.072 -0.853 -0.935) 1.268 3.922 ( -1.580 -3.090 0.482) 3.504 3.952 ( -0.387 -2.924 -1.227) 3.194 3.973 ( -0.450 0.324 0.923) 1.077 3.979 ( -0.378 -1.889 0.244) 1.942 4.006 ( 0.700 0.977 -0.086) 1.205 4.023 ( 1.034 -3.121 0.288) 3.301 4.049 ( 1.970 2.356 0.785) 3.170 4.093 ( 1.845 -1.125 2.131) 3.035 4.118 ( -0.498 -0.238 -0.184) 0.582 4.135 ( 2.104 -2.905 -0.534) 3.626 4.182 ( -0.476 -2.216 -0.600) 2.345 4.202 ( 0.896 -0.064 0.973) 1.324 4.262 ( 1.240 -0.858 1.935) 2.454 4.287 ( -3.716 1.142 -0.513) 3.921 4.318 ( -0.391 1.601 -0.364) 1.688 4.355 ( -0.634 -0.714 -4.432) 4.534 4.379 ( -1.542 -1.368 1.566) 2.589 4.393 ( -2.541 0.016 -0.778) 2.658 4.428 ( -1.046 1.907 0.219) 2.186 4.457 ( 0.998 0.497 0.125) 1.122 4.485 ( 2.115 1.109 -0.844) 2.532 4.524 ( -0.846 -2.409 -0.467) 2.596 4.531 ( -1.127 -1.437 -0.260) 1.845 4.574 ( 0.268 -1.883 1.785) 2.609 4.582 ( -0.168 -2.393 -2.483) 3.452 4.617 ( 0.645 -0.935 -0.748) 1.360 4.674 ( -0.885 -4.337 -1.521) 4.680 4.698 ( 1.299 -4.975 -0.331) 5.152 4.706 ( -1.197 -3.443 2.130) 4.222 4.785 ( 0.083 -6.113 -1.807) 6.375 4.818 ( -1.044 -4.021 -3.994) 5.763 4.881 ( 0.714 -4.204 3.563) 5.557 4.958 ( -0.340 -4.934 -3.146) 5.862 5.012 ( 2.137 -5.378 1.545) 5.990 5.054 ( -1.304 -6.917 -0.887) 7.095 5.099 ( 0.189 -8.107 -0.579) 8.130 5.122 ( -0.480 -5.230 0.528) 5.278 5.226 ( 0.708 -4.324 1.481) 4.625 5.237 ( -0.246 -7.564 0.867) 7.618 5.265 ( 0.048 -5.299 0.165) 5.302 5.306 ( -0.063 -4.100 -0.188) 4.105 5.336 ( -0.907 -4.581 3.542) 5.861 5.377 ( 0.141 -3.435 0.545) 3.480 5.485 ( 0.274 -7.318 -1.134) 7.410 5.500 ( 0.313 -4.777 -1.067) 4.904 ======================= Grid point 48 (24/35) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( -2.569 12.727 5.155) 13.969 0.994 ( 5.434 10.674 -6.228) 13.500 1.046 ( -1.215 7.583 -0.831) 7.725 1.078 ( -1.056 10.694 -1.201) 10.813 1.116 ( 3.102 13.240 0.613) 13.612 1.144 ( -1.839 9.304 2.211) 9.738 1.172 ( 1.113 4.512 3.738) 5.964 1.186 ( -2.477 11.209 1.801) 11.620 1.222 ( -2.322 4.671 1.229) 5.359 1.231 ( -0.667 5.995 -0.925) 6.103 1.297 ( 1.686 10.023 -1.178) 10.231 1.329 ( -1.758 10.435 -1.075) 10.637 1.347 ( 0.517 7.458 -3.424) 8.223 1.351 ( 1.654 9.356 -2.430) 9.807 1.415 ( 1.246 8.471 0.717) 8.592 1.443 ( 1.487 3.680 0.296) 3.980 1.484 ( -1.689 1.489 -2.630) 3.462 1.510 ( 1.030 3.433 -0.646) 3.642 1.550 ( -0.732 7.592 2.331) 7.975 1.589 ( 0.039 3.121 3.068) 4.377 1.643 ( -1.856 2.338 -2.463) 3.870 1.665 ( 0.529 5.084 -3.311) 6.090 1.702 ( -2.487 3.870 2.538) 5.254 1.718 ( 0.733 3.006 2.397) 3.914 1.759 ( -0.396 2.017 -1.245) 2.403 1.779 ( 1.183 1.930 -1.952) 2.990 1.788 ( -1.515 8.448 -0.142) 8.584 1.813 ( 2.294 5.935 -1.373) 6.509 1.834 ( 0.589 2.939 0.304) 3.013 1.861 ( -0.662 12.295 -0.565) 12.326 1.888 ( 0.063 2.329 0.001) 2.330 1.908 ( 1.066 7.015 -0.045) 7.096 1.952 ( 0.538 6.225 0.664) 6.284 1.957 ( -0.827 6.095 0.636) 6.183 1.974 ( 0.473 10.425 -0.382) 10.443 2.010 ( 0.124 3.637 -0.078) 3.640 2.020 ( 0.284 1.136 1.326) 1.769 2.055 ( 0.122 2.903 -0.215) 2.913 2.094 ( -0.532 4.389 2.266) 4.968 2.134 ( -0.902 1.952 -0.536) 2.216 2.167 ( -0.764 1.321 -0.945) 1.795 2.221 ( 0.267 2.535 -2.920) 3.876 2.292 ( 1.999 1.139 2.157) 3.154 2.316 ( 0.098 3.320 0.534) 3.364 2.330 ( -0.918 0.272 1.004) 1.387 2.372 ( 1.505 -4.840 1.323) 5.238 2.377 ( -1.627 1.497 0.558) 2.281 2.440 ( 0.137 -0.639 -1.732) 1.851 2.482 ( -0.807 -2.160 1.849) 2.956 2.514 ( -0.139 -0.906 0.548) 1.068 2.565 ( -0.443 1.810 -1.598) 2.454 2.576 ( 0.745 0.873 -0.469) 1.240 2.627 ( -0.771 -2.889 0.768) 3.087 2.656 ( -0.678 1.399 0.120) 1.559 2.664 ( 0.315 7.846 -1.047) 7.922 2.742 ( 0.400 0.559 0.281) 0.742 2.754 ( 1.187 0.299 -0.473) 1.313 2.783 ( -0.081 -0.985 2.014) 2.243 2.813 ( 0.565 -1.115 -1.487) 1.943 2.889 ( -0.727 -2.109 -0.020) 2.231 2.919 ( 1.343 -3.004 1.199) 3.502 2.942 ( -1.262 -0.436 -2.104) 2.492 2.954 ( 0.080 -2.507 -0.051) 2.509 2.969 ( -1.119 -3.172 0.235) 3.371 3.061 ( -0.170 -0.826 1.979) 2.151 3.066 ( 1.079 1.132 0.007) 1.563 3.124 ( 0.222 1.773 1.005) 2.050 3.127 ( 0.751 3.473 -0.542) 3.594 3.164 ( 0.528 -3.004 -0.599) 3.109 3.170 ( -0.963 -2.069 -1.227) 2.591 3.190 ( -0.547 3.309 -0.760) 3.438 3.207 ( 0.631 1.323 0.378) 1.514 3.215 ( 0.086 3.087 -0.240) 3.098 3.238 ( -0.777 -1.642 -0.802) 1.986 3.240 ( 0.133 -2.973 0.591) 3.034 3.340 ( -0.268 -1.550 0.154) 1.580 3.424 ( 1.615 -2.823 2.376) 4.028 3.453 ( -5.312 1.998 0.278) 5.682 3.475 ( 4.774 -0.867 0.157) 4.855 3.527 ( -0.737 -4.605 -1.912) 5.040 3.558 ( 0.050 0.944 -0.960) 1.347 3.605 ( -0.418 -6.887 -0.163) 6.902 3.704 ( -0.573 -3.336 0.144) 3.388 3.711 ( -0.008 -3.251 -0.373) 3.272 3.720 ( 0.834 1.012 -0.891) 1.585 3.771 ( 0.337 -2.472 0.760) 2.608 3.778 ( -0.352 -2.864 0.297) 2.901 3.789 ( -0.924 -0.714 1.075) 1.587 3.811 ( -0.235 -0.911 1.319) 1.621 3.858 ( 1.404 -0.462 -0.175) 1.488 3.873 ( 0.217 1.615 0.115) 1.634 3.879 ( 1.072 -2.265 0.392) 2.536 3.897 ( -0.804 1.365 0.037) 1.585 3.918 ( -0.770 1.503 0.207) 1.701 3.945 ( -1.194 -0.919 0.677) 1.652 3.953 ( 1.278 -0.328 -0.075) 1.322 3.992 ( 0.387 2.159 -0.617) 2.278 4.013 ( -0.008 -2.712 -0.678) 2.795 4.052 ( -0.404 0.182 1.013) 1.106 4.066 ( -0.416 1.772 -0.224) 1.834 4.095 ( 0.670 0.087 1.324) 1.487 4.112 ( 0.130 1.710 -0.340) 1.749 4.158 ( 0.066 2.206 -0.584) 2.283 4.175 ( -0.209 -1.016 0.683) 1.242 4.210 ( 1.915 -2.652 1.112) 3.455 4.263 ( -2.537 -0.302 -2.074) 3.291 4.293 ( -1.936 1.127 2.444) 3.315 4.329 ( 1.820 0.123 0.088) 1.826 4.348 ( -0.897 1.629 -0.593) 1.951 4.356 ( 0.314 0.447 -1.739) 1.823 4.387 ( -0.154 0.450 0.586) 0.755 4.415 ( 2.328 0.783 0.054) 2.457 4.450 ( 0.204 -3.465 -0.391) 3.493 4.466 ( -1.556 0.175 -0.860) 1.786 4.484 ( -0.436 -3.047 0.171) 3.083 4.498 ( 0.040 -2.023 0.393) 2.061 4.518 ( 0.182 -3.001 0.417) 3.035 4.530 ( 0.540 -3.864 -0.853) 3.994 4.556 ( -0.100 -1.432 2.384) 2.783 4.582 ( -0.490 -2.374 -1.760) 2.996 4.629 ( 0.884 -3.966 -1.107) 4.212 4.643 ( -0.015 -1.887 -1.896) 2.676 4.672 ( -1.424 -2.676 0.074) 3.032 4.723 ( 1.431 -6.648 -1.937) 7.071 4.788 ( -0.865 -2.598 2.893) 3.984 4.852 ( 0.241 -11.366 0.187) 11.370 4.893 ( 1.000 -2.446 -0.178) 2.649 4.920 ( -1.130 -4.108 -3.652) 5.612 4.990 ( 0.606 -5.234 -0.002) 5.269 5.018 ( 0.019 -2.811 0.515) 2.858 5.132 ( -0.162 -3.702 0.287) 3.716 5.153 ( 0.095 -4.105 1.869) 4.512 5.168 ( -0.815 -3.544 1.197) 3.829 5.231 ( 0.391 -3.131 0.962) 3.299 5.260 ( 0.468 -2.391 1.155) 2.697 5.309 ( -0.065 -3.237 -0.893) 3.358 5.357 ( -0.082 -5.921 -1.911) 6.223 5.421 ( -0.130 -3.474 0.242) 3.485 ======================= Grid point 49 (25/35) ======================= q-point: ( 0.33 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( -1.980 15.574 0.207) 15.700 0.956 ( -1.342 13.703 2.276) 13.956 1.029 ( -5.079 11.335 3.938) 13.031 1.082 ( 0.574 15.972 -0.937) 16.010 1.105 ( 0.425 8.856 -5.548) 10.459 1.111 ( -2.657 13.267 5.119) 14.466 1.168 ( 0.069 9.823 1.767) 9.981 1.196 ( -0.351 8.384 -0.862) 8.435 1.223 ( 1.378 5.693 -1.185) 5.976 1.234 ( 2.496 4.770 -0.887) 5.456 1.323 ( 0.690 8.247 -3.415) 8.953 1.336 ( 1.419 8.758 -1.793) 9.051 1.349 ( -2.116 7.851 -1.658) 8.298 1.376 ( -1.603 7.452 -1.394) 7.749 1.420 ( 0.744 5.511 0.164) 5.564 1.441 ( 1.511 3.115 1.436) 3.748 1.479 ( 4.374 2.183 -0.214) 4.893 1.528 ( 1.706 3.266 -0.670) 3.746 1.566 ( -3.589 1.181 0.242) 3.786 1.579 ( 1.470 5.800 0.533) 6.007 1.611 ( -5.762 2.902 3.045) 7.135 1.634 ( -0.263 2.116 -2.533) 3.311 1.679 ( -0.616 3.842 -0.394) 3.911 1.705 ( 2.234 2.875 -0.840) 3.737 1.730 ( -0.907 4.931 0.229) 5.019 1.764 ( -1.459 3.813 -0.533) 4.117 1.803 ( -0.818 3.002 -0.905) 3.240 1.817 ( 0.389 3.260 0.219) 3.290 1.833 ( -0.910 4.749 1.175) 4.976 1.889 ( -0.969 7.436 0.650) 7.527 1.893 ( 0.141 8.753 -1.050) 8.817 1.914 ( 1.413 8.905 -0.792) 9.052 1.945 ( -0.814 6.520 1.715) 6.790 1.991 ( 3.341 3.867 -0.316) 5.120 2.001 ( 2.816 5.930 -1.082) 6.653 2.028 ( -0.953 1.271 -1.086) 1.924 2.038 ( 1.536 3.464 0.536) 3.827 2.079 ( 1.371 1.270 -0.522) 1.940 2.129 ( 3.179 2.295 1.326) 4.139 2.140 ( -0.395 6.313 1.494) 6.499 2.177 ( 1.873 2.438 2.153) 3.754 2.219 ( 1.271 6.652 -1.598) 6.958 2.254 ( -2.435 -0.229 -0.389) 2.477 2.307 ( -2.559 2.470 0.363) 3.575 2.319 ( -0.410 0.645 2.240) 2.367 2.365 ( -1.101 1.966 -0.958) 2.448 2.383 ( -0.220 -1.105 -0.083) 1.130 2.443 ( -1.739 -4.215 -1.237) 4.724 2.457 ( 0.992 -0.669 -0.651) 1.362 2.474 ( -1.332 -2.037 2.104) 3.217 2.537 ( -3.290 0.564 1.190) 3.544 2.560 ( -1.390 -1.075 -0.248) 1.774 2.584 ( -1.401 -0.896 0.857) 1.871 2.658 ( 2.584 2.248 -1.895) 3.914 2.692 ( 0.458 -0.096 0.538) 0.713 2.746 ( -1.477 3.334 -0.300) 3.659 2.778 ( 5.298 7.152 -0.493) 8.915 2.821 ( 2.558 3.296 -0.207) 4.177 2.853 ( 0.142 -1.524 -0.563) 1.630 2.897 ( 0.472 4.551 -2.486) 5.207 2.924 ( -2.076 -2.193 2.628) 4.003 2.939 ( -2.005 5.502 1.005) 5.942 2.966 ( 2.125 0.707 0.504) 2.296 2.994 ( 0.652 -1.737 -2.489) 3.104 3.040 ( 0.102 0.403 1.474) 1.532 3.056 ( -2.104 1.560 -2.448) 3.585 3.102 ( -0.112 1.723 0.446) 1.784 3.120 ( 2.383 -3.692 1.791) 4.745 3.147 ( -1.212 -1.015 0.955) 1.847 3.187 ( 1.591 0.926 -0.670) 1.959 3.202 ( 1.793 -4.324 0.583) 4.717 3.221 ( -0.141 -3.714 0.144) 3.720 3.261 ( 2.232 -1.895 0.384) 2.953 3.271 ( 1.576 -6.740 -0.081) 6.923 3.292 ( -0.168 -2.157 -0.058) 2.164 3.324 ( 1.902 0.848 -1.703) 2.690 3.365 ( -2.310 -2.681 1.144) 3.719 3.435 ( 0.618 -5.504 -1.245) 5.677 3.477 ( -3.451 -5.479 0.731) 6.516 3.539 ( 0.820 -0.950 0.382) 1.312 3.590 ( -0.035 -8.744 0.255) 8.748 3.613 ( 2.513 4.003 -0.095) 4.727 3.665 ( -2.317 -0.499 -0.919) 2.542 3.711 ( -1.902 4.362 0.360) 4.772 3.720 ( 1.848 -4.526 0.067) 4.889 3.752 ( -2.130 3.188 0.219) 3.840 3.771 ( -1.285 -1.708 0.293) 2.157 3.780 ( 0.600 -2.021 0.391) 2.144 3.787 ( -0.012 -1.721 0.230) 1.736 3.812 ( -0.930 -1.848 0.045) 2.069 3.850 ( -3.908 -4.354 -0.270) 5.857 3.873 ( 0.217 0.467 0.531) 0.740 3.881 ( -0.415 1.668 1.307) 2.159 3.924 ( -0.737 -0.040 -0.807) 1.094 3.975 ( 0.385 -1.672 -0.252) 1.735 3.989 ( 0.929 3.921 0.212) 4.035 3.997 ( 1.002 -1.558 0.341) 1.884 4.027 ( 1.351 3.281 -1.010) 3.689 4.039 ( -1.030 2.001 0.950) 2.443 4.062 ( 1.960 0.203 1.273) 2.346 4.084 ( -1.563 0.199 -0.170) 1.585 4.122 ( 0.127 -0.058 -0.143) 0.200 4.133 ( -1.001 1.091 -0.842) 1.703 4.171 ( -1.200 -1.086 -0.927) 1.865 4.213 ( -1.879 3.945 -1.778) 4.717 4.230 ( -1.470 -2.104 1.154) 2.814 4.255 ( 1.649 -0.180 3.450) 3.828 4.337 ( 0.112 0.389 -1.177) 1.244 4.355 ( 0.319 0.032 1.695) 1.725 4.360 ( 0.324 0.505 -1.089) 1.243 4.383 ( -0.526 -1.169 -0.804) 1.513 4.445 ( 0.238 -2.857 -0.783) 2.972 4.455 ( 0.094 -3.150 -0.455) 3.184 4.476 ( 0.854 -1.327 -0.010) 1.578 4.494 ( 0.948 -2.266 0.836) 2.594 4.504 ( -0.589 -3.912 0.228) 3.962 4.520 ( -0.203 -3.442 -0.757) 3.530 4.534 ( 1.415 0.624 -0.274) 1.571 4.563 ( 0.626 -2.278 0.925) 2.537 4.586 ( 0.415 -3.572 0.167) 3.600 4.630 ( -0.650 -4.193 2.227) 4.792 4.647 ( 0.221 -3.930 -1.394) 4.176 4.653 ( 0.218 -0.894 -3.847) 3.955 4.756 ( 0.231 -1.669 -0.991) 1.954 4.782 ( 1.077 -5.349 0.630) 5.492 4.850 ( -0.462 -10.897 0.003) 10.906 4.887 ( -1.421 -4.060 -1.129) 4.447 4.919 ( 1.106 -2.493 -0.673) 2.809 4.997 ( -0.176 -4.404 -1.097) 4.542 5.033 ( 1.077 -3.351 0.832) 3.617 5.108 ( -1.507 -4.341 3.211) 5.606 5.140 ( -0.268 -3.630 2.097) 4.201 5.174 ( 0.390 -3.497 -1.673) 3.896 5.231 ( -0.375 -3.372 -0.342) 3.410 5.271 ( 0.302 -2.916 2.384) 3.779 5.314 ( 0.484 -3.195 -1.335) 3.496 5.358 ( 0.080 -4.947 -1.457) 5.157 5.420 ( 0.057 -3.390 0.253) 3.400 ======================= Grid point 50 (26/35) ======================= q-point: (-0.33 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 5.228 14.300 -2.268) 15.394 0.939 ( -3.365 13.157 6.250) 14.949 0.994 ( 3.783 14.107 -0.377) 14.610 1.074 ( 0.713 15.328 0.399) 15.350 1.094 ( -0.779 14.310 2.865) 14.615 1.109 ( 1.981 9.637 2.012) 10.042 1.199 ( 0.572 6.772 -1.342) 6.928 1.216 ( 0.882 7.409 -3.276) 8.149 1.225 ( 0.129 6.131 0.089) 6.133 1.267 ( 0.324 8.402 -5.093) 9.831 1.302 ( -2.119 7.832 0.247) 8.118 1.327 ( 2.477 5.083 -0.441) 5.672 1.352 ( -0.876 6.529 -3.024) 7.249 1.368 ( -0.896 9.845 0.265) 9.889 1.412 ( -4.474 4.785 0.242) 6.555 1.450 ( 0.900 3.039 1.129) 3.364 1.463 ( -4.186 3.944 -0.421) 5.766 1.501 ( 0.472 2.757 1.722) 3.285 1.568 ( 0.824 2.841 -0.966) 3.111 1.597 ( 2.849 1.934 2.041) 4.003 1.628 ( 2.733 4.731 -3.143) 6.303 1.650 ( -1.424 4.597 1.670) 5.094 1.678 ( 4.540 2.662 -3.062) 6.089 1.727 ( -0.315 3.667 -2.068) 4.222 1.748 ( 0.257 2.666 -0.615) 2.748 1.751 ( -0.458 1.905 0.295) 1.981 1.781 ( -0.069 3.519 0.441) 3.547 1.794 ( 0.994 3.142 2.250) 3.991 1.839 ( -0.312 5.941 -0.074) 5.949 1.881 ( 0.222 5.945 0.115) 5.950 1.887 ( 0.677 10.787 0.856) 10.842 1.926 ( -2.104 8.653 -0.993) 8.960 1.955 ( 0.913 8.410 1.498) 8.591 1.973 ( -1.408 3.497 -0.212) 3.776 1.994 ( -4.318 2.360 -0.453) 4.942 2.020 ( -1.223 8.732 -0.184) 8.819 2.050 ( 0.529 1.124 -0.012) 1.243 2.081 ( -3.886 1.148 -1.088) 4.196 2.128 ( 0.447 0.763 0.027) 0.885 2.153 ( -2.114 7.189 3.548) 8.291 2.185 ( 1.361 3.900 -2.269) 4.713 2.225 ( -1.339 2.954 1.986) 3.803 2.229 ( -0.065 3.636 -0.253) 3.646 2.301 ( 2.481 0.329 0.940) 2.673 2.328 ( -0.217 -2.636 0.850) 2.778 2.358 ( 1.216 0.402 0.505) 1.377 2.393 ( 1.240 0.170 -1.632) 2.056 2.435 ( 1.084 -1.357 0.976) 1.993 2.438 ( -0.127 0.355 -0.610) 0.717 2.504 ( 3.968 -1.874 0.111) 4.389 2.538 ( -0.961 1.255 0.906) 1.822 2.560 ( 2.381 -2.075 -0.539) 3.203 2.598 ( 3.480 -0.186 0.412) 3.510 2.646 ( -2.732 -1.813 -1.083) 3.453 2.704 ( -0.054 -1.142 -0.597) 1.289 2.736 ( 0.534 3.669 0.110) 3.710 2.767 ( -6.521 10.186 0.157) 12.096 2.836 ( -1.518 0.899 1.263) 2.169 2.843 ( -1.471 -1.045 -2.158) 2.813 2.877 ( -0.588 5.903 -0.032) 5.933 2.925 ( 3.537 0.540 1.763) 3.989 2.944 ( -0.985 0.097 -0.078) 0.993 2.994 ( -0.158 1.895 -1.684) 2.540 2.998 ( -1.699 -0.971 -1.164) 2.277 3.008 ( 3.688 2.897 1.307) 4.868 3.050 ( -0.426 1.920 -0.015) 1.967 3.101 ( -0.139 0.705 0.684) 0.992 3.141 ( 0.384 -2.960 1.252) 3.237 3.158 ( -4.306 -3.869 -2.127) 6.167 3.185 ( 0.131 -0.852 0.226) 0.891 3.208 ( -0.772 -0.907 -0.027) 1.192 3.220 ( -0.030 -2.860 0.491) 2.902 3.241 ( -0.689 -2.595 1.825) 3.247 3.282 ( -1.110 -4.596 -0.069) 4.729 3.284 ( -2.379 -2.104 -0.128) 3.179 3.322 ( 0.208 -1.701 -1.245) 2.118 3.377 ( 1.816 -2.196 0.374) 2.874 3.423 ( -1.288 -5.179 -0.378) 5.350 3.480 ( 3.657 -6.790 0.250) 7.716 3.544 ( -0.879 -0.460 -0.058) 0.994 3.590 ( -0.393 -9.985 -0.222) 9.995 3.614 ( -2.019 6.371 -0.027) 6.683 3.664 ( 2.576 -0.943 -0.093) 2.745 3.711 ( 0.381 1.204 -0.054) 1.264 3.725 ( 0.516 -1.535 -0.590) 1.724 3.750 ( 1.426 0.563 0.781) 1.721 3.767 ( 0.168 -0.278 0.571) 0.657 3.774 ( 0.339 -2.537 0.271) 2.574 3.791 ( -0.361 -1.106 0.226) 1.185 3.816 ( 1.340 0.048 -0.006) 1.341 3.845 ( 3.507 -4.504 0.077) 5.709 3.873 ( -1.189 -0.208 0.609) 1.352 3.890 ( 1.067 0.066 1.153) 1.572 3.911 ( 0.918 2.071 -0.499) 2.320 3.976 ( -0.620 -0.300 -0.155) 0.706 3.991 ( 0.439 -1.081 -0.161) 1.178 3.999 ( -1.345 1.978 0.244) 2.404 4.016 ( -2.796 2.284 0.201) 3.616 4.048 ( 0.325 3.344 -0.630) 3.418 4.063 ( 1.743 -1.630 1.299) 2.717 4.082 ( -1.004 -0.364 0.470) 1.167 4.115 ( -0.187 1.544 0.180) 1.565 4.146 ( 0.493 0.950 -1.906) 2.186 4.156 ( 1.854 0.512 0.174) 1.931 4.201 ( -0.840 0.238 0.379) 0.951 4.237 ( 3.269 -1.053 -0.598) 3.486 4.287 ( 1.002 0.173 1.911) 2.164 4.323 ( -0.974 0.108 0.780) 1.253 4.359 ( -0.271 1.156 -2.130) 2.439 4.367 ( -0.025 0.544 0.091) 0.552 4.383 ( 0.728 -1.454 -0.790) 1.808 4.425 ( -2.301 -1.536 0.760) 2.869 4.451 ( -0.247 -3.126 0.122) 3.138 4.486 ( 0.027 -5.145 -0.902) 5.224 4.496 ( 0.446 -1.730 0.367) 1.824 4.500 ( 0.073 -1.107 0.213) 1.130 4.526 ( 0.481 -1.694 -0.980) 2.016 4.533 ( -2.452 -1.199 0.204) 2.737 4.562 ( -0.586 -4.773 1.725) 5.109 4.594 ( 0.280 -2.114 0.080) 2.134 4.612 ( -0.398 -2.412 -1.375) 2.805 4.649 ( -0.249 -2.193 -0.500) 2.263 4.669 ( 1.142 -4.068 -2.473) 4.896 4.734 ( -1.583 -4.811 0.817) 5.130 4.808 ( -0.349 -1.283 -1.020) 1.676 4.838 ( 0.511 -9.565 0.717) 9.605 4.875 ( 0.423 -4.877 -2.331) 5.422 4.934 ( 0.061 -4.130 0.249) 4.138 4.987 ( -0.407 -4.263 -0.185) 4.286 5.030 ( -1.025 -3.200 1.033) 3.515 5.117 ( 1.564 -4.321 1.709) 4.903 5.142 ( 0.383 -3.798 1.889) 4.259 5.176 ( 0.072 -3.777 -1.418) 4.034 5.226 ( 0.002 -3.774 0.158) 3.778 5.264 ( -0.846 -2.543 2.234) 3.489 5.317 ( -0.371 -2.876 -1.004) 3.069 5.358 ( 0.060 -5.092 -1.530) 5.317 5.422 ( 0.066 -3.339 0.091) 3.341 ======================= Grid point 51 (27/35) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( -0.068 7.993 0.566) 8.013 1.147 ( -0.004 0.253 -0.285) 0.381 1.169 ( -0.351 1.370 4.459) 4.678 1.200 ( -0.603 4.111 0.219) 4.161 1.233 ( 1.823 3.140 0.820) 3.722 1.283 ( -0.620 8.230 -4.871) 9.584 1.336 ( 0.152 7.245 -0.210) 7.250 1.343 ( -1.493 5.308 3.399) 6.477 1.381 ( -0.072 8.668 0.765) 8.702 1.395 ( 1.807 6.757 -1.270) 7.108 1.403 ( -0.810 2.789 -0.833) 3.022 1.420 ( 0.338 3.368 -1.744) 3.808 1.456 ( 1.271 2.049 -0.755) 2.527 1.480 ( -0.879 2.470 -2.639) 3.720 1.508 ( -1.137 0.084 -0.606) 1.291 1.561 ( -0.318 1.602 -2.424) 2.923 1.574 ( 1.998 1.755 0.413) 2.691 1.589 ( -1.333 4.686 -0.615) 4.910 1.600 ( 0.823 5.616 0.336) 5.686 1.656 ( 1.047 1.797 0.062) 2.081 1.685 ( -3.024 1.264 1.898) 3.788 1.714 ( 1.170 1.242 0.181) 1.716 1.737 ( -3.038 -1.840 1.782) 3.974 1.758 ( 5.835 -1.027 0.086) 5.926 1.786 ( 0.602 -0.788 -0.422) 1.078 1.791 ( -1.312 0.005 -0.255) 1.337 1.807 ( -2.747 -1.057 -2.724) 4.010 1.865 ( -0.982 0.692 -0.049) 1.203 1.870 ( 2.262 -0.129 -0.018) 2.266 1.893 ( 1.818 1.344 0.660) 2.356 1.991 ( -0.641 0.650 2.005) 2.203 2.019 ( -2.977 -1.174 0.597) 3.256 2.042 ( 0.006 1.310 -1.127) 1.729 2.052 ( -0.219 3.679 1.022) 3.824 2.072 ( 1.178 -0.369 -2.032) 2.378 2.098 ( 0.218 8.116 -1.279) 8.219 2.118 ( -0.645 3.486 -0.428) 3.571 2.121 ( 0.081 5.927 -0.480) 5.947 2.168 ( -0.793 2.723 0.738) 2.930 2.212 ( 0.851 6.112 -0.874) 6.233 2.244 ( 1.142 2.798 1.889) 3.563 2.261 ( 0.249 -0.194 3.963) 3.976 2.289 ( -2.587 2.440 1.525) 3.869 2.310 ( 1.897 1.737 0.034) 2.572 2.341 ( 0.715 1.876 -2.678) 3.347 2.386 ( -0.372 3.143 0.135) 3.168 2.412 ( -1.213 2.768 0.437) 3.053 2.435 ( 0.052 2.606 -1.047) 2.809 2.466 ( 1.135 3.218 -1.165) 3.606 2.515 ( 0.034 3.489 1.236) 3.702 2.545 ( -1.410 -0.662 -1.252) 1.998 2.553 ( -0.093 -1.709 0.672) 1.838 2.585 ( 1.955 -3.051 2.425) 4.360 2.611 ( -1.498 -2.905 0.073) 3.270 2.678 ( 1.302 -0.701 -1.391) 2.030 2.732 ( 0.428 -0.582 0.578) 0.925 2.757 ( -0.702 0.016 -1.922) 2.046 2.805 ( 0.485 1.255 2.764) 3.074 2.829 ( -0.116 -1.309 -0.069) 1.316 2.863 ( -0.136 -2.171 0.012) 2.175 2.904 ( -0.383 -1.010 1.708) 2.021 2.933 ( 0.910 2.044 -2.537) 3.382 2.961 ( -0.393 3.226 -1.015) 3.405 3.002 ( 1.374 -2.262 1.451) 3.019 3.022 ( -0.284 -6.081 0.904) 6.155 3.039 ( -1.801 -3.686 -1.589) 4.399 3.076 ( -0.385 -2.817 -0.739) 2.937 3.107 ( -0.444 -3.650 0.499) 3.711 3.123 ( 0.855 4.144 0.280) 4.241 3.162 ( -0.852 -1.254 -1.622) 2.220 3.177 ( 0.970 0.731 -0.254) 1.241 3.212 ( -0.984 2.996 1.140) 3.353 3.224 ( -0.485 0.157 -0.137) 0.528 3.253 ( 0.733 0.099 1.207) 1.415 3.317 ( -1.701 -0.107 -0.569) 1.797 3.327 ( 1.615 -0.496 -1.518) 2.272 3.385 ( -1.985 -5.440 0.938) 5.866 3.399 ( 2.656 1.444 0.933) 3.163 3.460 ( 0.939 -1.259 -0.427) 1.628 3.530 ( -0.272 0.790 -0.574) 1.014 3.572 ( -0.795 3.557 0.387) 3.665 3.613 ( 0.064 5.498 -0.320) 5.508 3.699 ( -0.043 1.212 0.163) 1.224 3.706 ( -0.114 -0.877 0.144) 0.896 3.711 ( 1.447 1.160 0.260) 1.873 3.731 ( -0.510 -4.410 -0.848) 4.519 3.750 ( 0.321 2.479 -0.766) 2.614 3.791 ( -0.704 1.751 0.795) 2.047 3.799 ( 0.237 4.022 -0.149) 4.031 3.807 ( -0.585 -0.483 -0.608) 0.972 3.833 ( 0.103 -0.781 0.388) 0.878 3.855 ( 0.049 -3.229 1.766) 3.681 3.873 ( 0.029 -1.877 0.004) 1.878 3.893 ( -0.326 -4.701 0.403) 4.729 3.955 ( 0.100 1.731 1.219) 2.120 3.977 ( 0.385 4.070 -0.850) 4.176 3.998 ( -0.176 -0.869 0.889) 1.255 4.037 ( 0.455 0.537 0.026) 0.704 4.063 ( 0.247 1.579 0.502) 1.675 4.070 ( -0.819 1.657 -0.385) 1.888 4.114 ( 0.807 -1.486 1.191) 2.068 4.134 ( 0.029 -3.745 0.397) 3.766 4.138 ( -0.372 -1.847 -0.292) 1.906 4.168 ( 0.191 -3.740 0.946) 3.863 4.212 ( -0.228 0.068 -1.428) 1.448 4.225 ( 0.164 -2.404 -1.319) 2.747 4.264 ( -1.405 -0.670 2.351) 2.820 4.309 ( 1.207 -2.873 -0.432) 3.146 4.328 ( -0.871 -3.092 -0.065) 3.213 4.351 ( 0.637 -2.089 -1.954) 2.931 4.372 ( 0.003 -1.266 -0.811) 1.504 4.396 ( -0.247 1.626 0.329) 1.677 4.408 ( -0.190 1.521 -0.215) 1.548 4.430 ( 0.305 -1.130 0.841) 1.441 4.442 ( -0.295 -2.029 1.129) 2.341 4.465 ( 0.042 -2.016 0.478) 2.073 4.477 ( -0.126 0.060 -0.234) 0.272 4.504 ( 0.372 -2.718 -0.555) 2.799 4.534 ( -0.913 -4.777 -0.319) 4.874 4.558 ( 0.842 -2.058 -0.517) 2.283 4.578 ( 0.308 2.145 -0.583) 2.244 4.598 ( -0.218 -0.575 -2.702) 2.771 4.639 ( -0.031 -1.031 -0.309) 1.076 4.672 ( 0.323 -0.240 -0.823) 0.916 4.683 ( 0.112 -3.332 -0.223) 3.341 4.772 ( -0.866 -0.713 2.277) 2.538 4.831 ( -0.469 -3.180 2.162) 3.874 4.879 ( 1.397 -1.953 -3.670) 4.385 4.910 ( -0.051 -2.506 -0.488) 2.553 4.966 ( -0.403 -2.490 0.264) 2.536 5.071 ( -0.872 -2.624 2.352) 3.630 5.083 ( 0.473 -2.641 2.812) 3.887 5.120 ( 0.500 -1.710 -0.597) 1.879 5.180 ( 0.288 -2.221 -0.355) 2.267 5.223 ( -0.341 -1.247 0.271) 1.322 5.249 ( -0.062 -2.921 -2.384) 3.771 5.271 ( 0.142 -2.563 -0.489) 2.613 5.360 ( -0.119 -2.832 0.850) 2.959 ======================= Grid point 52 (28/35) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 0.174 8.112 0.907) 8.164 1.115 ( -2.169 1.408 0.281) 2.601 1.192 ( 1.215 0.869 3.433) 3.744 1.201 ( 1.369 5.509 1.555) 5.885 1.254 ( -1.332 3.913 -2.534) 4.848 1.276 ( 0.891 4.089 -0.853) 4.272 1.322 ( 0.457 7.950 0.091) 7.963 1.356 ( -2.526 7.184 0.291) 7.621 1.361 ( 1.344 5.396 -0.507) 5.584 1.394 ( -2.166 1.598 -3.054) 4.071 1.408 ( 1.238 7.292 -0.218) 7.399 1.434 ( 1.396 2.498 -1.846) 3.405 1.462 ( 0.156 2.931 0.345) 2.955 1.485 ( -0.603 1.199 -0.155) 1.351 1.490 ( 1.255 -2.475 0.761) 2.878 1.537 ( -1.801 1.405 -1.969) 3.015 1.564 ( -0.526 -0.873 -0.761) 1.272 1.591 ( -0.790 1.558 0.408) 1.793 1.605 ( -2.011 5.194 2.263) 6.012 1.610 ( 0.069 6.588 -0.756) 6.632 1.664 ( -4.140 5.878 0.331) 7.197 1.681 ( 0.296 2.221 -1.180) 2.532 1.715 ( -0.112 1.365 1.712) 2.192 1.749 ( 0.415 0.341 -1.307) 1.413 1.779 ( -0.394 -0.134 -0.575) 0.710 1.806 ( 0.861 1.640 -0.073) 1.854 1.840 ( -0.479 -0.488 -0.976) 1.192 1.879 ( -0.874 2.711 -0.642) 2.920 1.896 ( 1.619 0.992 -0.990) 2.141 1.936 ( 2.513 -1.624 2.033) 3.617 1.965 ( 0.265 -1.589 -0.006) 1.611 1.996 ( 0.677 1.853 2.638) 3.294 2.033 ( -1.291 0.163 -1.112) 1.711 2.050 ( -0.415 1.314 -0.718) 1.554 2.091 ( 1.833 4.625 0.420) 4.993 2.120 ( 1.500 3.563 -0.975) 3.987 2.136 ( 2.126 3.946 -1.047) 4.603 2.171 ( 2.852 3.203 0.607) 4.331 2.197 ( -1.885 7.619 -0.123) 7.850 2.218 ( 0.426 1.962 1.462) 2.484 2.221 ( 2.030 3.187 -1.270) 3.986 2.269 ( -0.299 -0.177 1.394) 1.436 2.286 ( -0.331 4.434 -0.716) 4.504 2.305 ( -3.018 0.978 -0.647) 3.238 2.311 ( -1.434 1.290 2.118) 2.865 2.362 ( 0.495 -0.512 0.242) 0.752 2.367 ( -0.643 0.672 0.252) 0.964 2.425 ( -1.415 -0.078 2.319) 2.718 2.477 ( -3.775 1.371 -0.437) 4.040 2.494 ( 0.129 1.519 -1.446) 2.102 2.530 ( 0.533 4.205 -0.057) 4.239 2.566 ( -0.898 0.367 -0.143) 0.980 2.573 ( 0.884 2.926 0.334) 3.075 2.631 ( 2.121 -2.180 0.921) 3.178 2.679 ( -1.327 1.679 -1.385) 2.549 2.774 ( 1.339 -1.920 0.038) 2.341 2.787 ( 2.417 -0.495 1.128) 2.713 2.823 ( 0.424 0.987 0.603) 1.232 2.862 ( 1.040 -2.080 0.795) 2.458 2.889 ( 3.317 -3.029 -0.436) 4.513 2.912 ( 1.078 -1.116 -0.859) 1.773 2.951 ( 1.494 -2.811 -0.560) 3.232 2.977 ( 1.420 0.076 -1.000) 1.739 2.999 ( 1.828 -5.677 -0.645) 5.998 3.050 ( 2.507 -4.722 -1.218) 5.483 3.077 ( -3.271 -1.156 1.799) 3.908 3.083 ( -0.172 0.557 -0.840) 1.022 3.103 ( -0.079 -4.312 0.735) 4.375 3.128 ( 1.902 -2.473 0.787) 3.217 3.160 ( 0.958 -1.832 -0.201) 2.078 3.187 ( 3.596 1.202 0.480) 3.822 3.216 ( -1.774 4.381 -0.303) 4.737 3.226 ( -1.095 -2.603 -0.952) 2.980 3.248 ( -1.256 4.572 0.187) 4.745 3.253 ( -1.265 -2.305 0.427) 2.664 3.295 ( -2.798 4.630 -0.267) 5.416 3.349 ( 0.183 -0.149 -0.191) 0.304 3.419 ( -5.397 1.627 -0.042) 5.637 3.446 ( 0.723 -0.193 2.031) 2.164 3.471 ( 0.199 1.461 -1.309) 1.971 3.543 ( -2.103 2.014 1.143) 3.128 3.628 ( -1.572 0.949 -1.049) 2.115 3.673 ( -1.011 2.228 -0.383) 2.477 3.695 ( -2.402 -0.725 -0.272) 2.523 3.709 ( 1.194 0.935 0.081) 1.518 3.741 ( 2.467 -1.714 -0.267) 3.015 3.767 ( 0.279 -0.171 -0.269) 0.424 3.778 ( -0.211 -1.380 -0.459) 1.470 3.793 ( -2.430 0.087 0.054) 2.432 3.824 ( 0.116 3.248 0.859) 3.361 3.846 ( 2.256 -3.204 0.614) 3.966 3.858 ( -0.441 0.789 1.383) 1.652 3.870 ( 0.793 2.213 0.363) 2.379 3.907 ( 1.257 -2.710 -0.563) 3.040 3.958 ( 0.182 1.773 0.401) 1.827 3.967 ( -1.232 2.467 0.266) 2.770 3.999 ( 0.253 -1.494 1.745) 2.311 4.031 ( -1.321 -1.074 0.725) 1.850 4.073 ( 1.639 2.366 -0.915) 3.020 4.098 ( -0.717 -0.805 -1.229) 1.634 4.112 ( 2.105 2.157 -0.153) 3.018 4.126 ( -0.398 -0.813 0.460) 1.015 4.143 ( -0.175 -3.129 -0.447) 3.166 4.150 ( -0.212 -3.939 0.295) 3.956 4.200 ( -2.228 1.488 -0.336) 2.700 4.229 ( 0.248 -3.428 -1.688) 3.829 4.249 ( 0.496 -1.121 3.936) 4.122 4.311 ( -0.531 -3.736 -0.100) 3.775 4.329 ( 0.324 -1.477 -0.935) 1.778 4.364 ( 0.638 -1.631 -1.260) 2.157 4.369 ( 0.334 -1.471 -0.687) 1.658 4.388 ( -0.840 -1.678 -0.361) 1.911 4.396 ( -0.425 0.352 0.028) 0.553 4.433 ( -0.492 0.124 -0.430) 0.666 4.438 ( 0.154 -1.446 1.341) 1.978 4.458 ( -0.409 -1.113 0.391) 1.248 4.462 ( -0.769 -2.579 0.023) 2.691 4.497 ( -1.039 -2.716 0.297) 2.923 4.528 ( 0.327 -2.435 0.498) 2.507 4.547 ( -0.306 -0.950 0.799) 1.278 4.591 ( -0.515 -3.166 -3.485) 4.736 4.596 ( 0.564 0.700 -0.345) 0.963 4.657 ( 1.051 -0.145 -1.747) 2.044 4.678 ( -0.387 -2.397 -0.859) 2.575 4.713 ( 2.607 -2.696 -0.389) 3.771 4.763 ( -0.013 0.361 1.291) 1.341 4.831 ( -0.180 -2.315 1.052) 2.549 4.870 ( -1.130 -2.694 -0.186) 2.927 4.922 ( 0.564 -2.877 -0.666) 3.006 4.981 ( 1.469 -2.253 0.112) 2.692 5.049 ( -1.069 -1.975 2.753) 3.552 5.085 ( -0.118 -1.925 1.956) 2.747 5.123 ( -0.337 -1.929 -1.757) 2.631 5.173 ( -0.546 -2.380 -0.565) 2.506 5.223 ( 0.274 -1.832 1.368) 2.303 5.255 ( 0.469 -2.618 -2.345) 3.546 5.285 ( 0.671 -2.761 -0.506) 2.886 5.361 ( 0.190 -2.694 0.864) 2.835 ======================= Grid point 53 (29/35) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( -0.201 7.252 0.897) 7.310 1.114 ( 2.283 1.858 0.115) 2.946 1.189 ( -0.931 6.576 3.743) 7.623 1.216 ( -0.422 -1.243 1.298) 1.846 1.227 ( -1.965 4.449 -1.159) 5.000 1.303 ( 1.090 6.314 -2.464) 6.865 1.313 ( 0.864 5.352 -0.282) 5.429 1.353 ( 0.861 5.419 -0.903) 5.561 1.363 ( -0.146 4.882 -0.086) 4.885 1.390 ( 0.661 3.540 -1.640) 3.957 1.404 ( -1.254 7.928 0.246) 8.030 1.439 ( -0.584 2.642 -1.520) 3.103 1.457 ( -1.191 4.242 1.287) 4.590 1.483 ( -0.274 0.363 -1.605) 1.668 1.508 ( 2.513 1.555 0.403) 2.982 1.529 ( 0.088 -4.030 -1.561) 4.323 1.552 ( -0.055 2.869 -0.321) 2.888 1.596 ( 0.954 1.686 -0.035) 1.937 1.599 ( 0.410 8.187 0.289) 8.203 1.622 ( 1.895 2.582 1.034) 3.365 1.665 ( 3.291 4.804 0.339) 5.833 1.682 ( 0.833 1.299 -0.636) 1.669 1.724 ( 0.462 1.361 0.789) 1.640 1.738 ( -0.944 -0.316 -1.251) 1.599 1.780 ( 0.132 0.796 -0.832) 1.159 1.821 ( -1.230 0.093 0.035) 1.234 1.830 ( 1.002 1.679 -0.771) 2.102 1.849 ( 0.364 1.080 1.713) 2.058 1.886 ( -3.204 2.650 -0.481) 4.185 1.938 ( -3.124 -0.912 1.109) 3.438 1.993 ( 2.497 -0.575 -1.026) 2.760 2.007 ( -0.074 1.169 1.279) 1.735 2.042 ( 0.820 2.755 0.297) 2.889 2.048 ( 1.309 -0.330 -2.623) 2.950 2.101 ( -2.538 2.537 0.671) 3.651 2.119 ( -2.830 4.088 -1.947) 5.339 2.139 ( -0.280 0.885 -1.555) 1.811 2.174 ( -0.528 6.935 0.818) 7.003 2.188 ( -3.552 -0.452 0.258) 3.589 2.204 ( 1.419 4.812 1.691) 5.294 2.221 ( -0.389 2.854 0.669) 2.957 2.251 ( -0.602 4.707 1.371) 4.939 2.282 ( 3.466 3.060 0.072) 4.624 2.300 ( -1.093 1.899 0.234) 2.204 2.344 ( 0.150 3.717 0.278) 3.730 2.360 ( 2.184 1.712 0.919) 2.923 2.374 ( -0.458 -1.695 -1.467) 2.288 2.426 ( 2.030 -2.014 2.403) 3.735 2.463 ( 2.147 1.831 -0.094) 2.823 2.500 ( 1.435 0.613 -1.744) 2.340 2.540 ( 0.524 1.134 0.266) 1.277 2.550 ( -0.887 3.813 0.186) 3.919 2.576 ( -0.732 1.923 0.330) 2.084 2.644 ( -1.788 -1.371 0.085) 2.255 2.664 ( 0.813 1.295 -0.146) 1.536 2.775 ( -1.696 -2.398 -0.028) 2.938 2.789 ( -2.071 -0.677 0.576) 2.253 2.813 ( -1.062 2.610 1.176) 3.053 2.846 ( -1.005 -2.344 1.173) 2.807 2.885 ( -3.271 -3.804 0.665) 5.061 2.926 ( -0.793 -2.793 -1.292) 3.178 2.962 ( -2.705 0.716 -3.100) 4.176 2.980 ( 0.759 -1.219 -0.758) 1.623 2.990 ( -1.794 -5.529 0.875) 5.878 3.032 ( -1.041 -3.995 0.966) 4.240 3.075 ( -0.147 -1.984 -0.809) 2.148 3.104 ( 0.902 0.918 0.293) 1.320 3.125 ( -2.216 -4.053 -1.805) 4.960 3.142 ( -1.309 0.796 0.320) 1.565 3.162 ( 2.462 -4.002 1.643) 4.978 3.178 ( 0.486 -1.264 -0.968) 1.665 3.207 ( -1.113 1.159 -0.848) 1.817 3.221 ( -0.550 -0.321 -0.058) 0.640 3.257 ( 0.999 0.336 -0.093) 1.058 3.261 ( 1.832 1.524 0.277) 2.399 3.293 ( 2.759 6.792 -0.397) 7.342 3.344 ( 0.021 -0.920 0.067) 0.923 3.401 ( 1.403 4.359 1.695) 4.883 3.438 ( 4.209 -0.884 1.563) 4.575 3.466 ( -2.938 0.212 -0.263) 2.957 3.552 ( 3.384 0.820 0.170) 3.486 3.637 ( 1.333 1.071 -1.338) 2.171 3.672 ( 0.439 1.405 -0.205) 1.487 3.689 ( 2.418 1.889 -0.063) 3.069 3.711 ( -0.609 0.411 -0.086) 0.740 3.734 ( -3.106 -1.541 0.303) 3.480 3.766 ( -0.880 -2.215 0.151) 2.388 3.776 ( 0.605 -0.139 -0.613) 0.873 3.792 ( 2.517 -0.070 0.006) 2.518 3.833 ( 0.064 1.755 0.516) 1.831 3.849 ( -1.118 -0.677 -0.189) 1.321 3.856 ( -0.459 3.967 1.233) 4.180 3.878 ( -0.235 -2.739 0.967) 2.914 3.902 ( -1.577 -2.210 -0.651) 2.792 3.959 ( 0.865 3.847 0.480) 3.972 3.963 ( -0.226 0.571 0.511) 0.799 4.006 ( -0.782 -0.291 0.879) 1.212 4.016 ( 1.471 -1.232 1.385) 2.366 4.071 ( -0.465 1.564 -0.683) 1.768 4.098 ( -0.527 -0.298 -0.875) 1.064 4.116 ( -2.433 1.235 -0.338) 2.750 4.126 ( 0.283 -1.309 0.270) 1.366 4.142 ( 0.376 -2.346 0.016) 2.376 4.154 ( 0.670 -3.483 0.082) 3.548 4.196 ( 2.271 1.491 -0.064) 2.718 4.223 ( -0.383 -2.611 -1.586) 3.079 4.270 ( 0.788 -2.143 4.153) 4.739 4.308 ( -0.517 -2.879 -1.175) 3.152 4.327 ( 0.326 -2.162 -1.890) 2.890 4.356 ( -0.872 -2.583 -0.397) 2.755 4.368 ( -0.078 -1.757 -0.138) 1.764 4.395 ( 0.567 -0.708 -0.104) 0.913 4.399 ( 0.629 0.830 -1.335) 1.694 4.429 ( 0.286 0.460 -0.073) 0.546 4.451 ( 0.697 -1.445 0.240) 1.623 4.457 ( -0.362 -1.995 1.567) 2.563 4.467 ( 0.903 -2.540 -0.670) 2.778 4.474 ( 0.662 -1.967 1.587) 2.612 4.541 ( 0.401 -3.164 -0.537) 3.234 4.549 ( 0.156 -3.594 0.815) 3.688 4.579 ( -0.320 -0.148 -2.635) 2.658 4.597 ( -0.144 0.562 -0.649) 0.870 4.658 ( -1.045 -1.456 -1.536) 2.360 4.676 ( 0.411 -1.815 -0.585) 1.951 4.704 ( -2.494 -0.569 0.062) 2.559 4.792 ( 0.037 -1.267 -0.479) 1.356 4.827 ( 1.855 -1.551 -0.632) 2.499 4.851 ( -0.990 -3.898 2.613) 4.796 4.921 ( -0.564 -2.389 -0.519) 2.509 4.989 ( -1.172 -1.690 -0.327) 2.083 5.055 ( 1.739 -2.307 2.240) 3.656 5.082 ( -0.261 -2.340 2.286) 3.282 5.115 ( -0.118 -2.173 -1.280) 2.525 5.171 ( 0.304 -1.937 -0.589) 2.047 5.226 ( -0.004 -1.371 1.389) 1.952 5.256 ( -0.318 -3.019 -2.590) 3.991 5.284 ( -0.782 -2.728 -0.405) 2.867 5.363 ( -0.101 -2.771 0.727) 2.867 ======================= Grid point 54 (30/35) ======================= q-point: ( 0.00 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 0.665 -5.400 0.509) 5.464 1.074 ( -0.643 -5.710 0.955) 5.825 1.184 ( 0.233 1.339 -0.123) 1.364 1.278 ( -0.387 -6.947 0.018) 6.957 1.281 ( 1.147 0.038 0.003) 1.148 1.313 ( -1.344 -4.622 -1.099) 4.937 1.338 ( 0.487 -2.432 0.248) 2.492 1.359 ( -1.554 -5.232 -1.390) 5.633 1.369 ( 1.778 -1.148 -0.542) 2.184 1.438 ( -1.533 3.288 -0.923) 3.743 1.471 ( 0.549 -0.424 0.701) 0.986 1.485 ( 1.514 1.253 -0.046) 1.966 1.509 ( -2.174 2.853 -0.116) 3.588 1.527 ( 1.420 2.412 -1.538) 3.194 1.546 ( -0.609 2.753 -0.377) 2.844 1.557 ( 0.097 3.664 0.602) 3.714 1.578 ( 0.224 1.145 -1.273) 1.727 1.604 ( -0.087 1.498 -0.576) 1.607 1.668 ( 0.450 0.711 1.124) 1.404 1.675 ( 0.502 1.642 1.265) 2.132 1.702 ( -0.720 2.203 0.360) 2.345 1.724 ( 0.562 0.206 2.155) 2.236 1.750 ( 0.712 0.562 0.294) 0.953 1.759 ( 0.124 -0.963 -0.714) 1.205 1.771 ( -1.676 -0.758 0.102) 1.842 1.809 ( -0.087 3.846 0.372) 3.865 1.830 ( 0.603 -0.497 -1.256) 1.479 1.863 ( 0.541 0.149 -1.258) 1.377 1.871 ( 1.595 0.230 -0.125) 1.616 1.894 ( -0.933 -0.296 -0.759) 1.238 1.940 ( -1.910 -4.129 0.932) 4.644 1.965 ( -0.882 -4.128 0.793) 4.295 2.051 ( 0.891 -0.328 -0.417) 1.037 2.065 ( 0.110 -0.830 -1.316) 1.560 2.098 ( 0.004 2.459 0.112) 2.462 2.130 ( -0.244 1.160 0.237) 1.209 2.196 ( 0.211 0.567 -0.362) 0.705 2.224 ( 0.440 1.132 -0.439) 1.291 2.243 ( 0.623 2.331 0.070) 2.414 2.262 ( 0.786 3.826 0.180) 3.910 2.282 ( -1.442 3.623 -0.200) 3.905 2.309 ( -1.009 -1.887 0.409) 2.179 2.321 ( 0.579 5.682 1.363) 5.872 2.344 ( 1.484 2.895 1.324) 3.512 2.385 ( -1.051 0.873 -2.523) 2.869 2.457 ( -0.410 5.132 1.955) 5.507 2.497 ( -0.385 0.102 -0.282) 0.488 2.523 ( 0.696 -0.147 -1.165) 1.365 2.552 ( -0.452 4.057 -1.078) 4.222 2.556 ( 1.056 3.392 -0.069) 3.553 2.580 ( -1.039 6.364 1.536) 6.629 2.606 ( -0.887 3.646 0.323) 3.766 2.611 ( 1.539 5.562 0.970) 5.852 2.632 ( -0.545 6.168 0.366) 6.203 2.655 ( 0.302 -1.050 -1.370) 1.752 2.722 ( -0.012 -1.319 1.777) 2.212 2.776 ( 0.088 -0.680 -0.363) 0.776 2.799 ( 0.257 0.404 -0.034) 0.480 2.829 ( 0.223 -5.648 0.309) 5.660 2.842 ( -0.428 0.444 -0.687) 0.923 2.875 ( 0.716 3.698 1.065) 3.914 2.898 ( 2.197 -1.952 0.933) 3.083 2.921 ( 0.559 -3.724 -0.040) 3.766 2.954 ( -3.339 -3.092 -1.871) 4.920 3.003 ( 0.417 -0.208 -0.270) 0.538 3.012 ( -0.295 -0.608 -1.034) 1.236 3.039 ( -2.882 1.947 0.989) 3.616 3.063 ( 0.837 -2.539 0.076) 2.674 3.081 ( 0.069 -1.695 -0.713) 1.840 3.144 ( -0.576 -1.529 1.114) 1.977 3.171 ( 5.053 -5.831 0.305) 7.722 3.191 ( 0.240 0.691 0.543) 0.911 3.205 ( -4.465 -5.444 -1.513) 7.202 3.252 ( 0.971 1.313 -1.600) 2.286 3.314 ( 0.293 -0.089 1.559) 1.589 3.323 ( 0.493 1.458 1.505) 2.153 3.373 ( 0.303 5.880 -0.303) 5.896 3.412 ( 0.413 0.621 -0.659) 0.995 3.493 ( -2.264 -0.853 -2.122) 3.218 3.555 ( -0.892 1.244 1.104) 1.887 3.589 ( 1.935 -6.627 -0.065) 6.904 3.632 ( 0.543 -5.468 0.567) 5.524 3.654 ( -0.714 0.716 -0.626) 1.189 3.683 ( 0.868 5.416 -0.175) 5.488 3.747 ( -0.899 2.771 0.157) 2.917 3.761 ( 0.982 4.563 -0.477) 4.692 3.804 ( 0.668 1.177 0.189) 1.366 3.818 ( -0.598 -2.262 0.400) 2.374 3.826 ( 0.029 -0.988 -0.424) 1.075 3.844 ( 0.093 0.140 -0.470) 0.499 3.881 ( -0.223 3.395 -0.587) 3.453 3.901 ( 0.046 3.292 1.405) 3.579 3.905 ( 2.791 3.508 1.003) 4.594 3.915 ( -2.943 3.060 0.393) 4.264 3.947 ( -0.284 -1.030 0.687) 1.270 3.965 ( 0.522 -7.726 0.928) 7.799 3.981 ( -0.307 -2.690 -0.075) 2.709 4.002 ( -0.845 -3.568 0.310) 3.680 4.022 ( -0.304 1.591 1.966) 2.547 4.047 ( 0.773 -2.338 2.400) 3.439 4.065 ( -0.642 1.176 -0.655) 1.491 4.084 ( -0.018 0.855 -0.805) 1.175 4.117 ( 0.278 0.599 0.142) 0.676 4.121 ( 0.995 1.604 0.887) 2.086 4.182 ( -1.479 -0.339 -2.266) 2.727 4.259 ( 0.017 -0.866 -0.130) 0.876 4.271 ( 0.356 -0.481 -0.173) 0.623 4.273 ( -0.012 -0.080 0.261) 0.273 4.288 ( -0.487 1.306 0.165) 1.403 4.334 ( 1.109 -0.036 -3.361) 3.539 4.373 ( -0.023 1.434 -0.023) 1.435 4.383 ( 0.025 0.095 0.040) 0.106 4.407 ( 0.490 -1.809 0.551) 1.954 4.422 ( -0.387 -0.010 1.330) 1.385 4.449 ( 0.398 0.152 -0.849) 0.949 4.462 ( -0.073 0.800 -0.201) 0.828 4.465 ( -0.440 0.982 -0.270) 1.110 4.485 ( -0.089 0.764 -0.098) 0.776 4.493 ( 0.040 -1.031 0.123) 1.039 4.517 ( 0.315 -0.579 -1.746) 1.866 4.585 ( -0.192 -1.043 -0.508) 1.176 4.602 ( -0.813 -0.526 -0.835) 1.279 4.619 ( 0.319 -0.968 0.378) 1.087 4.641 ( 0.535 -1.783 -0.381) 1.900 4.684 ( -0.263 0.777 -0.388) 0.907 4.736 ( -0.301 -2.547 0.080) 2.566 4.772 ( -0.028 -3.127 1.896) 3.657 4.806 ( 0.577 -4.795 -1.461) 5.046 4.891 ( 0.043 -0.247 0.177) 0.307 4.920 ( -0.483 -2.034 0.083) 2.092 5.033 ( -0.411 -0.943 2.635) 2.829 5.047 ( 0.650 -1.258 1.380) 1.977 5.097 ( 0.203 -0.507 -0.031) 0.547 5.137 ( -0.069 -2.031 -0.491) 2.091 5.200 ( -0.044 -1.406 -0.968) 1.707 5.205 ( -0.225 -1.269 -2.412) 2.734 5.247 ( 0.135 0.055 0.593) 0.611 5.307 ( -0.028 -2.460 0.910) 2.623 ======================= Grid point 55 (31/35) ======================= q-point: ( 0.33 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( -0.934 -4.597 0.105) 4.692 1.073 ( -0.747 -5.429 1.312) 5.636 1.144 ( -0.100 -4.376 -0.518) 4.408 1.259 ( -5.259 -7.506 -0.379) 9.173 1.276 ( -2.938 -3.950 -0.670) 4.969 1.294 ( -0.925 -6.389 -0.357) 6.466 1.319 ( 1.311 -5.607 0.876) 5.825 1.328 ( 0.553 -4.170 0.656) 4.257 1.389 ( 2.248 4.599 -1.477) 5.328 1.427 ( -1.537 3.105 -1.230) 3.677 1.449 ( -0.291 5.314 -1.780) 5.611 1.496 ( 1.805 5.569 0.746) 5.901 1.518 ( -0.233 4.011 -0.173) 4.021 1.537 ( -0.018 3.841 -0.564) 3.883 1.542 ( -0.024 2.886 0.784) 2.991 1.570 ( 0.416 2.481 1.197) 2.786 1.585 ( 0.061 2.653 -1.225) 2.923 1.616 ( 0.994 0.368 -0.638) 1.237 1.681 ( -0.072 1.496 0.619) 1.621 1.692 ( 0.304 0.018 0.352) 0.466 1.707 ( 0.776 0.945 -0.952) 1.550 1.737 ( 0.769 -0.333 0.816) 1.170 1.746 ( -0.544 0.172 0.944) 1.103 1.755 ( 0.421 -0.338 0.739) 0.915 1.786 ( 0.380 1.641 -0.437) 1.740 1.810 ( 0.792 0.841 0.265) 1.185 1.835 ( -1.722 -1.127 0.250) 2.073 1.860 ( 1.200 -1.933 -1.114) 2.534 1.886 ( -0.087 0.242 1.214) 1.241 1.933 ( 3.054 0.304 -1.547) 3.437 1.943 ( 1.029 -0.477 0.380) 1.196 1.979 ( 3.186 -3.255 0.018) 4.555 2.016 ( -3.276 -0.182 -0.356) 3.300 2.054 ( -3.299 -0.761 -1.021) 3.536 2.111 ( 2.750 -1.609 -0.793) 3.283 2.133 ( 0.857 -0.486 -0.189) 1.003 2.194 ( -0.455 3.670 -0.547) 3.739 2.219 ( -1.696 1.692 -0.530) 2.454 2.231 ( -1.492 1.557 -0.463) 2.206 2.263 ( 0.120 2.597 0.137) 2.603 2.295 ( 1.658 0.626 0.714) 1.911 2.301 ( 2.703 -0.337 2.025) 3.394 2.339 ( -1.966 0.566 1.172) 2.358 2.366 ( 2.169 5.122 1.405) 5.737 2.390 ( 1.016 5.283 -0.299) 5.388 2.421 ( -3.767 2.548 0.394) 4.565 2.455 ( -2.629 3.392 -1.057) 4.420 2.486 ( -0.685 3.945 -0.689) 4.063 2.505 ( -2.930 4.474 0.198) 5.352 2.525 ( -1.562 3.718 -0.268) 4.042 2.574 ( 0.314 3.537 -1.501) 3.855 2.615 ( 0.102 2.309 0.970) 2.507 2.652 ( 1.170 4.914 1.089) 5.167 2.678 ( 2.028 2.819 1.728) 3.879 2.699 ( 1.883 -0.352 0.468) 1.972 2.750 ( 3.919 -4.153 0.001) 5.710 2.786 ( 0.090 0.647 -1.437) 1.579 2.796 ( 1.162 -1.250 -0.345) 1.741 2.801 ( -1.651 -6.404 -0.322) 6.621 2.862 ( 1.429 1.062 0.555) 1.865 2.883 ( -1.334 -2.757 -1.183) 3.284 2.891 ( 0.171 2.486 0.677) 2.582 2.919 ( -5.767 -4.128 -0.444) 7.106 2.929 ( -0.585 -3.151 -1.773) 3.662 2.971 ( 1.166 -4.351 1.523) 4.756 3.006 ( -1.747 -3.592 0.588) 4.037 3.036 ( 1.228 2.865 -0.296) 3.132 3.070 ( 0.234 -0.219 0.555) 0.641 3.085 ( -2.007 -2.235 -1.104) 3.200 3.151 ( 5.018 0.789 0.890) 5.157 3.189 ( 2.412 -1.259 -0.284) 2.735 3.196 ( 1.463 -1.141 -0.361) 1.890 3.234 ( 0.739 -1.023 1.318) 1.825 3.289 ( -1.552 -0.369 -0.245) 1.614 3.313 ( -2.868 2.698 -0.325) 3.951 3.346 ( 3.268 -0.434 0.373) 3.318 3.356 ( -0.862 0.885 -0.267) 1.264 3.410 ( 2.956 3.449 -1.227) 4.705 3.444 ( -2.788 1.657 1.514) 3.579 3.535 ( 1.296 0.318 0.204) 1.350 3.602 ( -4.383 -0.230 -0.712) 4.446 3.648 ( -0.692 -1.124 -1.534) 2.024 3.664 ( 2.204 -3.391 -0.060) 4.045 3.689 ( -0.073 -1.521 -0.331) 1.558 3.742 ( 0.999 4.465 1.380) 4.779 3.779 ( -0.241 1.900 0.122) 1.919 3.791 ( 1.014 2.516 0.497) 2.758 3.816 ( 0.443 1.755 -0.273) 1.830 3.833 ( -2.082 3.651 0.183) 4.207 3.837 ( -1.087 1.633 -0.108) 1.965 3.840 ( -1.406 6.024 0.246) 6.191 3.858 ( -0.501 3.096 -0.817) 3.241 3.928 ( -0.063 -3.466 1.395) 3.736 3.953 ( 0.202 -5.150 -0.350) 5.166 3.969 ( 1.564 0.769 -0.152) 1.750 3.986 ( 1.354 -1.694 0.592) 2.248 3.990 ( 1.343 -0.412 0.503) 1.492 3.994 ( 1.328 -4.455 0.781) 4.714 4.022 ( 0.099 1.215 1.632) 2.037 4.035 ( -0.855 1.034 0.587) 1.465 4.055 ( -0.374 -4.303 1.569) 4.595 4.092 ( 0.399 0.983 0.600) 1.219 4.113 ( 0.734 0.242 0.156) 0.788 4.151 ( 0.532 0.775 0.174) 0.956 4.182 ( 1.765 0.809 -3.143) 3.695 4.221 ( -3.518 0.017 -0.567) 3.564 4.235 ( -2.364 -2.586 -0.127) 3.506 4.276 ( 0.129 2.323 0.214) 2.337 4.288 ( 0.381 -1.192 0.713) 1.440 4.340 ( -0.513 -0.243 -3.212) 3.262 4.367 ( -0.507 0.605 0.369) 0.871 4.382 ( 0.158 0.054 -0.514) 0.540 4.407 ( -0.032 1.344 1.101) 1.738 4.411 ( -1.971 -0.778 -0.230) 2.131 4.432 ( 0.109 -1.477 0.403) 1.535 4.449 ( -0.808 -0.922 0.813) 1.471 4.466 ( 0.081 1.272 -0.234) 1.296 4.472 ( -0.616 1.359 0.189) 1.504 4.496 ( 0.809 -0.646 -0.310) 1.081 4.533 ( -1.142 -0.185 -0.569) 1.289 4.548 ( -0.172 -1.171 -2.920) 3.151 4.598 ( -0.075 -0.434 -0.274) 0.519 4.654 ( 1.070 -1.664 0.948) 2.194 4.658 ( 1.038 -0.025 -1.356) 1.708 4.679 ( 0.069 -0.260 -0.126) 0.297 4.745 ( 0.859 -2.453 0.427) 2.634 4.780 ( 0.324 -3.016 0.564) 3.085 4.797 ( -1.017 -4.449 0.029) 4.564 4.892 ( 0.229 -0.415 0.033) 0.476 4.936 ( 1.272 -2.253 0.029) 2.588 5.024 ( -0.417 -0.521 2.078) 2.182 5.054 ( -0.155 -1.538 1.490) 2.147 5.096 ( -0.238 -0.462 -0.445) 0.684 5.134 ( -0.082 -1.734 -0.080) 1.738 5.197 ( 0.034 -1.028 -0.783) 1.293 5.213 ( 0.504 -1.712 -2.200) 2.833 5.249 ( 0.007 -0.470 0.419) 0.630 5.309 ( 0.145 -2.526 0.906) 2.688 ======================= Grid point 56 (32/35) ======================= q-point: (-0.33 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 0.782 -4.798 0.283) 4.869 1.074 ( 0.845 -5.435 1.210) 5.632 1.143 ( -0.096 -4.348 -0.446) 4.372 1.255 ( 3.112 -2.604 0.205) 4.063 1.258 ( 3.468 -8.540 -0.228) 9.220 1.302 ( 1.694 -10.182 -0.150) 10.324 1.329 ( -0.499 -1.381 -0.287) 1.496 1.353 ( -0.288 -3.339 -0.681) 3.420 1.386 ( -1.894 3.326 -1.421) 4.083 1.401 ( 1.148 2.526 0.175) 2.780 1.447 ( -0.127 5.553 -0.915) 5.630 1.509 ( -0.306 5.327 -0.953) 5.420 1.521 ( -0.525 3.612 -0.298) 3.662 1.524 ( -0.443 3.723 0.438) 3.775 1.551 ( 0.491 3.328 0.459) 3.396 1.567 ( -0.178 3.191 0.144) 3.199 1.594 ( -0.178 2.045 -0.898) 2.240 1.619 ( -0.696 0.920 -0.857) 1.437 1.672 ( -1.113 -2.107 1.145) 2.643 1.687 ( -0.519 2.252 0.972) 2.507 1.700 ( -0.384 0.957 0.044) 1.032 1.736 ( 0.343 0.161 0.578) 0.691 1.742 ( -1.400 1.044 0.364) 1.784 1.770 ( 0.151 -0.322 0.398) 0.534 1.791 ( -0.010 1.218 -0.896) 1.512 1.803 ( -0.144 0.814 0.872) 1.201 1.838 ( 1.161 0.589 -0.759) 1.507 1.843 ( -0.845 -0.842 0.671) 1.369 1.901 ( -2.505 -1.000 1.305) 2.996 1.922 ( -1.727 -0.336 -1.633) 2.401 1.950 ( -0.098 -2.567 -0.123) 2.572 1.990 ( -1.006 -2.558 -1.210) 3.003 2.031 ( 2.564 -0.055 -1.331) 2.890 2.046 ( 2.857 -0.634 -0.423) 2.956 2.103 ( -3.105 -0.218 -0.522) 3.156 2.131 ( -0.547 -0.759 0.333) 0.993 2.195 ( 0.001 2.321 -0.070) 2.322 2.210 ( 1.072 2.976 -0.238) 3.172 2.229 ( 1.317 3.078 -0.382) 3.369 2.267 ( 0.145 1.990 -0.079) 1.997 2.286 ( -2.486 -1.519 2.599) 3.905 2.316 ( -1.078 0.660 1.385) 1.875 2.332 ( -1.195 -1.171 -1.057) 1.979 2.377 ( 0.333 3.075 1.512) 3.443 2.394 ( -0.981 5.971 -0.561) 6.077 2.403 ( 3.430 5.400 0.967) 6.470 2.473 ( 2.984 1.858 -2.175) 4.134 2.482 ( 1.634 5.109 0.278) 5.372 2.511 ( 2.742 5.580 0.113) 6.218 2.521 ( 1.485 2.337 -0.805) 2.883 2.562 ( -0.909 4.737 0.263) 4.830 2.619 ( -0.100 2.293 0.511) 2.351 2.655 ( -0.689 3.639 0.159) 3.707 2.673 ( -2.689 2.656 1.778) 4.177 2.717 ( -4.305 -1.749 -1.265) 4.816 2.725 ( -0.087 1.191 2.856) 3.096 2.774 ( -0.428 -2.747 -0.856) 2.909 2.800 ( -1.755 -1.620 -0.841) 2.533 2.805 ( 1.153 -6.618 -0.345) 6.727 2.860 ( -0.728 0.151 0.667) 0.999 2.879 ( -0.378 0.684 0.064) 0.784 2.888 ( -0.967 2.487 -0.226) 2.678 2.914 ( 1.552 -4.966 0.233) 5.208 2.946 ( 5.597 -1.948 -2.443) 6.410 2.981 ( 0.147 -6.327 -0.065) 6.329 3.014 ( 1.154 0.121 -0.305) 1.200 3.047 ( 2.684 -2.477 2.462) 4.405 3.057 ( 0.124 -2.553 -1.738) 3.091 3.102 ( -2.642 -0.117 -2.568) 3.686 3.143 ( 2.542 0.192 2.232) 3.389 3.167 ( -8.278 1.205 0.964) 8.420 3.200 ( -2.854 -2.087 0.212) 3.542 3.263 ( 0.784 -0.491 -1.703) 1.938 3.265 ( -0.117 1.265 1.380) 1.875 3.299 ( 1.727 0.681 0.843) 2.039 3.357 ( 2.380 -1.023 0.195) 2.598 3.366 ( -3.744 -0.111 -1.538) 4.049 3.391 ( -2.345 5.792 0.552) 6.273 3.453 ( 3.472 2.385 0.436) 4.235 3.552 ( -2.392 -3.316 -0.647) 4.139 3.594 ( 5.622 3.452 -0.147) 6.599 3.631 ( -0.018 1.184 -0.694) 1.373 3.661 ( -2.211 -4.132 0.214) 4.692 3.692 ( -0.560 -2.701 -0.206) 2.766 3.758 ( -0.003 3.440 -0.225) 3.448 3.766 ( -0.945 1.884 1.513) 2.595 3.790 ( -1.321 4.464 0.307) 4.665 3.807 ( 0.307 0.417 0.572) 0.771 3.825 ( 1.284 1.615 0.326) 2.089 3.840 ( 1.011 2.945 -0.698) 3.191 3.851 ( 2.154 6.181 -0.181) 6.548 3.863 ( 0.412 2.688 -0.801) 2.835 3.914 ( -0.424 -4.399 2.326) 4.995 3.943 ( -1.055 -4.643 -0.089) 4.762 3.974 ( -0.330 -2.819 -0.204) 2.846 3.988 ( -1.383 1.626 0.046) 2.135 3.998 ( -1.895 0.329 0.385) 1.961 4.012 ( 0.732 -4.815 -0.754) 4.928 4.023 ( 0.335 0.601 0.865) 1.105 4.029 ( -0.420 -1.909 1.727) 2.608 4.060 ( 1.258 2.482 0.988) 2.953 4.082 ( -0.852 -0.392 1.222) 1.540 4.132 ( -1.276 1.232 -0.168) 1.782 4.138 ( -2.727 0.054 0.370) 2.753 4.190 ( 2.765 -0.325 -3.180) 4.226 4.213 ( 1.986 -0.434 -0.481) 2.089 4.239 ( 2.024 -1.921 0.168) 2.795 4.282 ( -0.246 -0.350 -0.324) 0.537 4.290 ( 0.261 1.625 0.602) 1.752 4.325 ( -0.523 -0.724 -2.114) 2.295 4.363 ( 0.247 -1.077 0.608) 1.261 4.377 ( 0.256 0.750 -0.173) 0.811 4.407 ( 1.017 -0.442 0.212) 1.129 4.421 ( -0.283 -0.908 -0.228) 0.978 4.426 ( 0.679 0.045 0.641) 0.935 4.453 ( 1.252 -0.807 0.335) 1.527 4.462 ( 0.077 1.527 -0.048) 1.530 4.471 ( 0.166 1.670 0.061) 1.679 4.496 ( -0.693 -0.475 -0.199) 0.863 4.528 ( 0.508 0.475 -0.730) 1.009 4.556 ( 1.033 -1.554 -2.592) 3.194 4.602 ( 0.470 -0.447 -0.679) 0.939 4.637 ( -1.555 -0.559 0.888) 1.876 4.665 ( -0.744 -1.132 -0.156) 1.364 4.691 ( -0.189 -0.589 -1.456) 1.582 4.747 ( -0.598 -2.721 0.367) 2.810 4.780 ( -0.303 -3.700 1.494) 4.002 4.788 ( 0.475 -2.812 -0.254) 2.864 4.891 ( -0.251 -0.614 0.017) 0.663 4.944 ( -0.851 -2.731 -0.486) 2.901 5.025 ( 0.672 -0.604 2.209) 2.386 5.046 ( -0.451 -1.332 1.726) 2.226 5.093 ( 0.033 -0.165 -0.159) 0.231 5.135 ( 0.168 -1.792 -0.192) 1.810 5.199 ( 0.118 -1.372 -1.042) 1.727 5.215 ( -0.264 -1.448 -2.244) 2.684 5.247 ( -0.167 -0.440 0.593) 0.757 5.309 ( -0.151 -2.590 0.902) 2.747 ======================= Grid point 57 (33/35) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( 0.060 -0.073 0.299) 0.313 1.007 ( 0.060 0.073 0.299) 0.313 1.163 ( 0.130 -1.343 0.058) 1.351 1.163 ( 0.130 1.343 0.058) 1.351 1.213 ( -0.241 -0.378 -0.219) 0.499 1.213 ( -0.241 0.378 -0.219) 0.499 1.364 ( -0.588 -1.571 -1.430) 2.204 1.364 ( -0.588 1.571 -1.430) 2.204 1.379 ( 0.220 -4.157 -0.923) 4.264 1.379 ( 0.220 4.157 -0.923) 4.264 1.500 ( 0.334 -0.686 -0.061) 0.766 1.500 ( 0.334 0.686 -0.061) 0.766 1.541 ( 0.720 -0.893 0.047) 1.148 1.541 ( 0.720 0.893 0.047) 1.148 1.604 ( -0.213 -0.607 0.235) 0.685 1.604 ( -0.213 0.607 0.235) 0.685 1.618 ( 0.350 -1.645 0.844) 1.882 1.618 ( 0.350 1.645 0.844) 1.882 1.700 ( 0.068 -2.298 0.794) 2.433 1.700 ( 0.068 2.298 0.794) 2.433 1.723 ( -0.511 -1.339 0.591) 1.550 1.723 ( -0.511 1.339 0.591) 1.550 1.736 ( -0.841 -0.930 0.309) 1.292 1.736 ( -0.841 0.930 0.309) 1.292 1.776 ( 0.165 -1.835 0.487) 1.906 1.776 ( 0.165 1.835 0.487) 1.906 1.864 ( 1.187 -1.212 -1.404) 2.202 1.864 ( 1.187 1.212 -1.404) 2.202 1.879 ( -0.901 -1.803 -0.377) 2.051 1.879 ( -0.901 1.803 -0.377) 2.051 1.908 ( -0.077 -1.638 -0.802) 1.825 1.908 ( -0.077 1.638 -0.802) 1.825 2.052 ( -0.018 -0.540 -0.229) 0.587 2.052 ( -0.018 0.540 -0.229) 0.587 2.129 ( -0.414 -0.893 -0.214) 1.008 2.129 ( -0.414 0.893 -0.214) 1.008 2.221 ( 0.630 -2.020 0.055) 2.117 2.221 ( 0.630 2.020 0.055) 2.117 2.269 ( 0.076 -0.463 0.876) 0.993 2.269 ( 0.076 0.463 0.876) 0.993 2.314 ( 0.385 -0.929 0.682) 1.215 2.314 ( 0.385 0.929 0.682) 1.215 2.408 ( 1.517 -2.179 -0.432) 2.690 2.408 ( 1.517 2.179 -0.432) 2.690 2.419 ( -1.967 -3.569 -0.322) 4.088 2.419 ( -1.967 3.569 -0.322) 4.088 2.530 ( -0.504 -0.911 0.042) 1.042 2.530 ( -0.504 0.911 0.042) 1.042 2.593 ( -0.129 -1.106 -0.587) 1.258 2.593 ( -0.129 1.106 -0.587) 1.258 2.649 ( 1.476 -2.649 -0.040) 3.033 2.649 ( 1.476 2.649 -0.040) 3.033 2.684 ( -0.621 -1.644 0.829) 1.943 2.684 ( -0.621 1.644 0.829) 1.943 2.708 ( -0.078 -1.912 0.878) 2.106 2.708 ( -0.078 1.912 0.878) 2.106 2.724 ( -0.148 -0.810 0.190) 0.845 2.724 ( -0.148 0.810 0.190) 0.845 2.860 ( 0.108 -0.841 -0.136) 0.859 2.860 ( 0.108 0.841 -0.136) 0.859 2.878 ( -0.615 -2.813 -0.621) 2.946 2.878 ( -0.615 2.813 -0.621) 2.946 2.927 ( 1.331 -2.084 -1.169) 2.735 2.927 ( 1.331 2.084 -1.169) 2.735 2.992 ( -2.820 -2.351 0.477) 3.703 2.992 ( -2.820 2.351 0.477) 3.703 3.041 ( 1.173 -2.274 -0.645) 2.639 3.041 ( 1.173 2.274 -0.645) 2.639 3.077 ( 2.236 -2.228 0.822) 3.262 3.077 ( 2.236 2.228 0.822) 3.262 3.127 ( -1.168 -1.056 -0.870) 1.798 3.127 ( -1.168 1.056 -0.870) 1.798 3.240 ( -0.404 -1.934 3.109) 3.684 3.240 ( -0.404 1.934 3.109) 3.684 3.347 ( -0.214 -6.970 -2.504) 7.409 3.347 ( -0.214 6.970 -2.504) 7.409 3.445 ( 0.015 -4.945 0.084) 4.945 3.445 ( 0.015 4.945 0.084) 4.945 3.518 ( 0.102 -5.239 0.546) 5.268 3.518 ( 0.102 5.239 0.546) 5.268 3.548 ( 0.066 -2.647 0.026) 2.648 3.548 ( 0.066 2.647 0.026) 2.648 3.702 ( -1.000 -3.656 0.924) 3.901 3.702 ( -1.000 3.656 0.924) 3.901 3.729 ( 1.181 -3.728 -1.658) 4.248 3.729 ( 1.181 3.728 -1.658) 4.248 3.805 ( 0.162 -1.202 -0.108) 1.218 3.805 ( 0.162 1.202 -0.108) 1.218 3.818 ( 0.292 -4.027 -0.049) 4.038 3.818 ( 0.292 4.027 -0.049) 4.038 3.863 ( 0.191 -1.284 0.009) 1.299 3.863 ( 0.191 1.284 0.009) 1.299 3.944 ( 0.567 -0.203 0.584) 0.839 3.944 ( 0.567 0.203 0.584) 0.839 3.950 ( 0.126 -0.387 0.297) 0.504 3.950 ( 0.126 0.387 0.297) 0.504 4.000 ( -1.350 -1.270 3.226) 3.721 4.000 ( -1.350 1.270 3.226) 3.721 4.048 ( -0.195 -1.037 0.027) 1.056 4.048 ( -0.195 1.037 0.027) 1.056 4.100 ( -0.687 -0.684 -0.273) 1.008 4.100 ( -0.687 0.684 -0.273) 1.008 4.138 ( 0.117 -3.677 -0.151) 3.682 4.138 ( 0.117 3.677 -0.151) 3.682 4.202 ( -0.045 -4.074 0.256) 4.083 4.202 ( -0.045 4.074 0.256) 4.083 4.267 ( 0.355 -0.791 -0.093) 0.872 4.267 ( 0.355 0.791 -0.093) 0.872 4.330 ( 0.799 -1.335 -2.887) 3.280 4.330 ( 0.799 1.335 -2.887) 3.280 4.390 ( 0.147 -1.580 -0.270) 1.610 4.390 ( 0.147 1.580 -0.270) 1.610 4.425 ( 0.159 -2.209 0.199) 2.224 4.425 ( 0.159 2.209 0.199) 2.224 4.440 ( -0.432 -2.846 -0.202) 2.885 4.440 ( -0.432 2.846 -0.202) 2.885 4.479 ( -0.165 -0.292 0.317) 0.461 4.479 ( -0.165 0.292 0.317) 0.461 4.535 ( -0.416 -1.415 -0.707) 1.636 4.535 ( -0.416 1.415 -0.707) 1.636 4.565 ( 0.353 -1.763 -0.229) 1.812 4.565 ( 0.353 1.763 -0.229) 1.812 4.607 ( 0.177 -0.358 0.320) 0.512 4.607 ( 0.177 0.358 0.320) 0.512 4.707 ( -0.163 -0.705 -0.296) 0.782 4.707 ( -0.163 0.705 -0.296) 0.782 4.729 ( -0.111 -1.482 0.086) 1.489 4.729 ( -0.111 1.482 0.086) 1.489 4.893 ( 0.033 -0.624 0.126) 0.638 4.893 ( 0.033 0.624 0.126) 0.638 5.030 ( 0.045 -0.468 1.782) 1.843 5.030 ( 0.045 0.468 1.782) 1.843 5.104 ( 0.038 -1.179 0.064) 1.182 5.104 ( 0.038 1.179 0.064) 1.182 5.188 ( -0.083 -0.284 -1.902) 1.925 5.188 ( -0.083 0.284 -1.902) 1.925 5.266 ( 0.032 -1.616 0.794) 1.801 5.266 ( 0.032 1.616 0.794) 1.801 ======================= Grid point 59 (34/35) ======================= q-point: ( 0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( -0.627 -0.353 0.403) 0.825 1.001 ( -0.627 0.353 0.403) 0.825 1.100 ( -3.483 -2.937 -0.354) 4.570 1.100 ( -3.483 2.937 -0.354) 4.570 1.195 ( -1.212 -1.263 -0.014) 1.751 1.195 ( -1.212 1.263 -0.014) 1.751 1.300 ( -0.450 -0.750 -0.377) 0.952 1.300 ( -0.450 0.750 -0.377) 0.952 1.454 ( 0.483 -1.161 -2.200) 2.534 1.454 ( 0.483 1.161 -2.200) 2.534 1.528 ( 2.880 -1.518 0.593) 3.309 1.528 ( 2.880 1.518 0.593) 3.309 1.571 ( 0.610 -1.266 0.187) 1.417 1.571 ( 0.610 1.266 0.187) 1.417 1.602 ( 0.236 -1.592 0.021) 1.610 1.602 ( 0.236 1.592 0.021) 1.610 1.624 ( 0.089 -1.702 0.073) 1.706 1.624 ( 0.089 1.702 0.073) 1.706 1.691 ( -1.058 -2.532 0.903) 2.889 1.691 ( -1.058 2.532 0.903) 2.889 1.713 ( 0.030 -0.854 1.081) 1.378 1.713 ( 0.030 0.854 1.081) 1.378 1.728 ( 0.166 -0.023 -0.165) 0.235 1.728 ( 0.166 0.023 -0.165) 0.235 1.798 ( 1.390 -1.701 0.116) 2.200 1.798 ( 1.390 1.701 0.116) 2.200 1.850 ( -0.819 -1.126 -0.321) 1.429 1.850 ( -0.819 1.126 -0.321) 1.429 1.904 ( 0.812 -1.019 -0.637) 1.450 1.904 ( 0.812 1.019 -0.637) 1.450 1.945 ( 4.007 -0.591 -0.877) 4.145 1.945 ( 4.007 0.591 -0.877) 4.145 2.028 ( -3.223 -1.301 -0.250) 3.485 2.028 ( -3.223 1.301 -0.250) 3.485 2.113 ( 0.679 -1.133 -0.058) 1.323 2.113 ( 0.679 1.133 -0.058) 1.323 2.242 ( 0.026 -0.954 0.110) 0.960 2.242 ( 0.026 0.954 0.110) 0.960 2.267 ( -0.188 -2.037 0.312) 2.070 2.267 ( -0.188 2.037 0.312) 2.070 2.297 ( -1.036 -1.110 0.579) 1.625 2.297 ( -1.036 1.110 0.579) 1.625 2.368 ( -2.353 -2.110 0.108) 3.162 2.368 ( -2.353 2.110 0.108) 3.162 2.465 ( 2.258 -1.295 0.075) 2.604 2.465 ( 2.258 1.295 0.075) 2.604 2.493 ( -0.627 -0.565 -0.073) 0.847 2.493 ( -0.627 0.565 -0.073) 0.847 2.592 ( -3.179 -1.618 -0.414) 3.591 2.592 ( -3.179 1.618 -0.414) 3.591 2.639 ( 3.423 -1.412 -0.492) 3.736 2.639 ( 3.423 1.412 -0.492) 3.736 2.681 ( -1.281 -0.755 0.382) 1.535 2.681 ( -1.281 0.755 0.382) 1.535 2.698 ( -0.019 -1.362 0.656) 1.512 2.698 ( -0.019 1.362 0.656) 1.512 2.743 ( -0.177 -3.003 1.559) 3.389 2.743 ( -0.177 3.003 1.559) 3.389 2.833 ( -2.237 -2.105 -1.913) 3.619 2.833 ( -2.237 2.105 -1.913) 3.619 2.874 ( -1.210 -1.556 -1.505) 2.480 2.874 ( -1.210 1.556 -1.505) 2.480 2.905 ( 0.424 -1.448 -0.206) 1.523 2.905 ( 0.424 1.448 -0.206) 1.523 2.964 ( -0.530 -1.867 1.200) 2.281 2.964 ( -0.530 1.867 1.200) 2.281 3.067 ( -0.870 -1.563 1.159) 2.132 3.067 ( -0.870 1.563 1.159) 2.132 3.129 ( 3.678 -2.614 -0.574) 4.549 3.129 ( 3.678 2.614 -0.574) 4.549 3.167 ( 3.709 -1.756 -0.325) 4.117 3.167 ( 3.709 1.756 -0.325) 4.117 3.230 ( -1.225 -2.654 1.303) 3.200 3.230 ( -1.225 2.654 1.303) 3.200 3.336 ( -0.680 -2.334 -0.871) 2.583 3.336 ( -0.680 2.334 -0.871) 2.583 3.430 ( -0.865 -4.490 -0.258) 4.580 3.430 ( -0.865 4.490 -0.258) 4.580 3.538 ( 1.040 -4.645 0.368) 4.774 3.538 ( 1.040 4.645 0.368) 4.774 3.565 ( 1.271 -7.655 0.253) 7.764 3.565 ( 1.271 7.655 0.253) 7.764 3.706 ( 0.434 -3.763 -0.454) 3.815 3.706 ( 0.434 3.763 -0.454) 3.815 3.757 ( 1.484 -1.395 -0.629) 2.132 3.757 ( 1.484 1.395 -0.629) 2.132 3.793 ( -1.150 -5.311 0.175) 5.437 3.793 ( -1.150 5.311 0.175) 5.437 3.830 ( 0.459 -2.900 0.042) 2.937 3.830 ( 0.459 2.900 0.042) 2.937 3.872 ( 0.427 -0.257 -0.146) 0.520 3.872 ( 0.427 0.257 -0.146) 0.520 3.920 ( -1.056 -1.107 0.572) 1.634 3.920 ( -1.056 1.107 0.572) 1.634 3.945 ( -1.215 -2.111 0.760) 2.552 3.945 ( -1.215 2.111 0.760) 2.552 4.017 ( 1.983 -0.935 2.199) 3.105 4.017 ( 1.983 0.935 2.199) 3.105 4.047 ( 0.268 -1.106 0.257) 1.166 4.047 ( 0.268 1.106 0.257) 1.166 4.084 ( -0.255 -3.465 0.263) 3.484 4.084 ( -0.255 3.465 0.263) 3.484 4.146 ( 0.189 -2.392 -0.455) 2.442 4.146 ( 0.189 2.392 -0.455) 2.442 4.194 ( -0.382 -1.529 0.126) 1.581 4.194 ( -0.382 1.529 0.126) 1.581 4.244 ( -1.785 -2.680 -0.648) 3.285 4.244 ( -1.785 2.680 -0.648) 3.285 4.339 ( -0.274 -1.553 -2.290) 2.781 4.339 ( -0.274 1.553 -2.290) 2.781 4.390 ( -1.628 -0.848 0.308) 1.862 4.390 ( -1.628 0.848 0.308) 1.862 4.403 ( 0.274 -0.653 -0.555) 0.900 4.403 ( 0.274 0.654 -0.555) 0.900 4.416 ( -0.943 -2.014 0.439) 2.267 4.416 ( -0.943 2.014 0.439) 2.267 4.480 ( 0.241 -0.238 -0.102) 0.353 4.480 ( 0.241 0.238 -0.102) 0.353 4.525 ( -0.700 -1.077 -0.565) 1.403 4.525 ( -0.700 1.077 -0.565) 1.403 4.579 ( 0.478 -2.827 -0.480) 2.907 4.579 ( 0.478 2.827 -0.480) 2.907 4.629 ( 1.256 -1.443 0.610) 2.008 4.629 ( 1.256 1.443 0.610) 2.008 4.709 ( 0.133 -2.937 -0.395) 2.966 4.709 ( 0.133 2.937 -0.395) 2.966 4.729 ( 0.150 -1.568 0.076) 1.577 4.729 ( 0.150 1.568 0.076) 1.577 4.899 ( 0.348 -1.197 0.030) 1.247 4.899 ( 0.348 1.197 0.030) 1.247 5.028 ( -0.207 -0.863 1.804) 2.011 5.028 ( -0.207 0.863 1.804) 2.011 5.105 ( 0.013 -1.115 0.051) 1.116 5.105 ( 0.013 1.115 0.051) 1.116 5.189 ( 0.172 -0.475 -1.811) 1.880 5.189 ( 0.172 0.475 -1.811) 1.880 5.265 ( -0.062 -1.747 0.754) 1.904 5.265 ( -0.062 1.747 0.754) 1.904 ======================= Grid point 61 (35/35) ======================= q-point: (-0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 0.556 -0.530 0.477) 0.904 0.999 ( 0.556 0.530 0.477) 0.904 1.101 ( 3.513 -2.868 -0.383) 4.551 1.101 ( 3.513 2.868 -0.383) 4.551 1.190 ( 1.052 -0.656 0.265) 1.268 1.190 ( 1.052 0.656 0.265) 1.268 1.315 ( 1.229 -0.089 -1.350) 1.828 1.315 ( 1.229 0.089 -1.350) 1.828 1.446 ( -0.822 -0.447 -1.502) 1.770 1.446 ( -0.822 0.447 -1.502) 1.770 1.531 ( -2.928 -2.430 0.291) 3.816 1.531 ( -2.928 2.430 0.291) 3.816 1.559 ( -1.601 -2.028 0.921) 2.743 1.559 ( -1.601 2.028 0.921) 2.743 1.603 ( 0.162 -1.173 0.033) 1.185 1.603 ( 0.162 1.173 0.033) 1.185 1.618 ( -0.428 -1.572 0.415) 1.682 1.618 ( -0.428 1.572 0.415) 1.682 1.689 ( 0.891 -2.741 0.711) 2.969 1.689 ( 0.891 2.741 0.711) 2.969 1.724 ( 0.674 -2.653 0.074) 2.738 1.724 ( 0.674 2.653 0.074) 2.738 1.732 ( 0.368 -0.202 0.243) 0.485 1.732 ( 0.368 0.202 0.243) 0.485 1.802 ( -1.399 -2.503 -0.101) 2.869 1.802 ( -1.399 2.503 -0.101) 2.869 1.847 ( 0.430 -0.777 -0.131) 0.897 1.847 ( 0.430 0.777 -0.131) 0.897 1.900 ( -0.948 -1.252 -0.545) 1.662 1.900 ( -0.948 1.252 -0.545) 1.662 1.948 ( -3.367 -1.814 -1.074) 3.973 1.948 ( -3.367 1.814 -1.074) 3.973 2.034 ( 3.099 -0.978 -0.876) 3.366 2.034 ( 3.099 0.978 -0.876) 3.366 2.113 ( -0.498 -0.716 0.305) 0.924 2.113 ( -0.498 0.716 0.305) 0.924 2.239 ( -0.625 -1.828 0.254) 1.948 2.239 ( -0.625 1.828 0.254) 1.949 2.258 ( 0.415 -1.743 1.081) 2.093 2.258 ( 0.415 1.743 1.081) 2.093 2.299 ( 0.315 -0.592 0.339) 0.751 2.299 ( 0.315 0.592 0.339) 0.751 2.362 ( 2.285 -2.251 0.366) 3.228 2.362 ( 2.285 2.251 0.366) 3.228 2.473 ( -1.418 -1.412 -0.578) 2.083 2.473 ( -1.418 1.412 -0.578) 2.083 2.500 ( 0.714 -0.459 -0.399) 0.938 2.500 ( 0.714 0.459 -0.399) 0.938 2.588 ( 2.822 -1.362 -0.125) 3.136 2.588 ( 2.822 1.362 -0.125) 3.136 2.635 ( -2.579 -2.763 -0.128) 3.781 2.635 ( -2.579 2.763 -0.128) 3.781 2.685 ( -0.741 -2.229 0.427) 2.387 2.685 ( -0.741 2.229 0.427) 2.387 2.699 ( 1.060 -1.782 0.568) 2.149 2.699 ( 1.060 1.782 0.568) 2.149 2.740 ( 0.300 -1.785 1.249) 2.199 2.740 ( 0.300 1.785 1.249) 2.199 2.839 ( 3.059 -3.787 -2.762) 5.597 2.839 ( 3.059 3.787 -2.762) 5.597 2.863 ( 0.226 -2.100 -0.020) 2.112 2.863 ( 0.226 2.100 -0.020) 2.112 2.909 ( -0.401 -1.063 -0.528) 1.253 2.909 ( -0.401 1.063 -0.528) 1.253 2.975 ( 1.952 -2.081 0.140) 2.857 2.975 ( 1.952 2.081 0.140) 2.857 3.048 ( -0.897 -1.306 2.462) 2.928 3.048 ( -0.897 1.306 2.462) 2.928 3.127 ( -4.073 -2.187 -0.476) 4.648 3.127 ( -4.073 2.187 -0.476) 4.648 3.172 ( -2.673 -0.692 -0.407) 2.791 3.172 ( -2.673 0.692 -0.407) 2.791 3.241 ( 1.135 -1.512 0.569) 1.974 3.241 ( 1.135 1.512 0.569) 1.974 3.333 ( 1.062 -2.040 -0.750) 2.419 3.333 ( 1.062 2.040 -0.750) 2.419 3.432 ( 0.887 -4.346 -0.395) 4.453 3.432 ( 0.887 4.346 -0.395) 4.453 3.538 ( -1.257 -4.144 0.380) 4.347 3.538 ( -1.257 4.144 0.380) 4.347 3.566 ( -1.272 -7.254 0.212) 7.367 3.566 ( -1.272 7.254 0.212) 7.367 3.706 ( 0.174 -3.926 -0.511) 3.963 3.706 ( 0.174 3.926 -0.511) 3.963 3.751 ( -2.169 -1.815 -0.188) 2.834 3.751 ( -2.169 1.815 -0.188) 2.834 3.792 ( 0.943 -5.893 0.223) 5.972 3.792 ( 0.943 5.893 0.223) 5.972 3.826 ( -0.766 -2.312 0.712) 2.537 3.826 ( -0.766 2.312 0.712) 2.537 3.868 ( -0.643 -0.800 0.083) 1.030 3.868 ( -0.643 0.800 0.083) 1.030 3.915 ( 0.745 -0.939 0.779) 1.429 3.915 ( 0.745 0.939 0.779) 1.429 3.944 ( 0.941 -2.321 0.374) 2.532 3.944 ( 0.941 2.321 0.374) 2.532 4.028 ( -0.697 -0.369 1.476) 1.673 4.028 ( -0.697 0.369 1.476) 1.673 4.050 ( -0.032 -0.743 0.073) 0.748 4.050 ( -0.032 0.743 0.073) 0.748 4.102 ( 0.680 -3.092 -0.243) 3.175 4.102 ( 0.680 3.092 -0.243) 3.175 4.146 ( -0.348 -4.081 -0.841) 4.181 4.146 ( -0.348 4.081 -0.841) 4.181 4.191 ( 0.535 -2.099 0.401) 2.203 4.191 ( 0.535 2.099 0.401) 2.203 4.238 ( 1.442 -2.901 -0.357) 3.259 4.238 ( 1.442 2.901 -0.357) 3.259 4.320 ( -0.311 -0.348 -0.977) 1.083 4.320 ( -0.311 0.348 -0.977) 1.083 4.393 ( 0.958 -2.570 0.083) 2.744 4.393 ( 0.958 2.570 0.083) 2.744 4.398 ( 0.216 -1.042 -0.500) 1.176 4.398 ( 0.216 1.042 -0.500) 1.176 4.427 ( 1.182 -1.502 -0.183) 1.920 4.427 ( 1.182 1.502 -0.183) 1.920 4.482 ( -0.135 -0.353 -0.166) 0.412 4.482 ( -0.135 0.353 -0.166) 0.412 4.523 ( 0.841 -1.402 -0.554) 1.726 4.523 ( 0.841 1.402 -0.554) 1.726 4.580 ( -0.479 -2.819 -0.525) 2.907 4.580 ( -0.479 2.819 -0.525) 2.907 4.627 ( -1.501 -0.300 0.755) 1.707 4.627 ( -1.501 0.300 0.755) 1.707 4.712 ( 0.065 -1.771 -0.663) 1.892 4.712 ( 0.065 1.771 -0.663) 1.892 4.729 ( -0.061 -1.570 0.095) 1.574 4.729 ( -0.061 1.570 0.095) 1.574 4.899 ( -0.383 -1.457 0.042) 1.507 4.899 ( -0.383 1.457 0.042) 1.507 5.027 ( 0.095 -0.622 1.891) 1.993 5.027 ( 0.095 0.622 1.891) 1.993 5.104 ( -0.053 -1.173 0.067) 1.176 5.104 ( -0.053 1.173 0.067) 1.176 5.190 ( -0.019 -0.590 -1.925) 2.014 5.190 ( -0.019 0.590 -1.925) 2.014 5.265 ( 0.001 -1.794 0.827) 1.975 5.265 ( 0.001 1.794 0.827) 1.975 =================== 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 3/14904 10.0 32.116 50.008 18.941 0.000 3.459 0.000 3/14904 20.0 7.221 18.098 4.173 0.000 0.360 0.000 3/14904 30.0 3.397 9.628 1.944 0.000 0.135 0.000 3/14904 40.0 2.132 6.297 1.216 0.000 0.079 0.000 3/14904 50.0 1.545 4.648 0.880 0.000 0.056 0.000 3/14904 60.0 1.216 3.693 0.692 0.000 0.043 0.000 3/14904 70.0 1.006 3.075 0.573 0.000 0.035 0.000 3/14904 80.0 0.860 2.642 0.490 0.000 0.030 0.000 3/14904 90.0 0.752 2.321 0.429 0.000 0.026 0.000 3/14904 100.0 0.670 2.073 0.382 0.000 0.023 0.000 3/14904 110.0 0.604 1.874 0.345 0.000 0.021 0.000 3/14904 120.0 0.550 1.712 0.315 0.000 0.019 0.000 3/14904 130.0 0.506 1.576 0.290 0.000 0.017 0.000 3/14904 140.0 0.468 1.461 0.268 0.000 0.016 0.000 3/14904 150.0 0.436 1.362 0.250 0.000 0.015 0.000 3/14904 160.0 0.408 1.276 0.234 0.000 0.014 0.000 3/14904 170.0 0.383 1.200 0.220 0.000 0.013 0.000 3/14904 180.0 0.361 1.133 0.207 0.000 0.012 0.000 3/14904 190.0 0.342 1.073 0.196 0.000 0.012 0.000 3/14904 200.0 0.324 1.019 0.186 0.000 0.011 0.000 3/14904 210.0 0.309 0.970 0.177 0.000 0.010 0.000 3/14904 220.0 0.294 0.926 0.169 0.000 0.010 0.000 3/14904 230.0 0.281 0.886 0.162 0.000 0.009 0.000 3/14904 240.0 0.270 0.849 0.155 0.000 0.009 0.000 3/14904 250.0 0.259 0.815 0.149 0.000 0.009 0.000 3/14904 260.0 0.249 0.783 0.143 0.000 0.008 0.000 3/14904 270.0 0.239 0.755 0.138 0.000 0.008 0.000 3/14904 280.0 0.231 0.728 0.133 0.000 0.008 0.000 3/14904 290.0 0.223 0.703 0.128 0.000 0.007 0.000 3/14904 300.0 0.215 0.679 0.124 0.000 0.007 0.000 3/14904 310.0 0.208 0.657 0.120 0.000 0.007 0.000 3/14904 320.0 0.202 0.637 0.116 0.000 0.007 0.000 3/14904 330.0 0.196 0.618 0.113 0.000 0.007 0.000 3/14904 340.0 0.190 0.600 0.109 0.000 0.006 0.000 3/14904 350.0 0.184 0.582 0.106 0.000 0.006 0.000 3/14904 360.0 0.179 0.566 0.103 0.000 0.006 0.000 3/14904 370.0 0.174 0.551 0.101 0.000 0.006 0.000 3/14904 380.0 0.170 0.537 0.098 0.000 0.006 0.000 3/14904 390.0 0.165 0.523 0.095 0.000 0.006 0.000 3/14904 400.0 0.161 0.510 0.093 0.000 0.005 0.000 3/14904 410.0 0.157 0.497 0.091 0.000 0.005 0.000 3/14904 420.0 0.154 0.486 0.089 0.000 0.005 0.000 3/14904 430.0 0.150 0.474 0.087 0.000 0.005 0.000 3/14904 440.0 0.147 0.464 0.085 0.000 0.005 0.000 3/14904 450.0 0.143 0.453 0.083 0.000 0.005 0.000 3/14904 460.0 0.140 0.444 0.081 0.000 0.005 0.000 3/14904 470.0 0.137 0.434 0.079 0.000 0.005 0.000 3/14904 480.0 0.134 0.425 0.078 0.000 0.004 0.000 3/14904 490.0 0.132 0.417 0.076 0.000 0.004 0.000 3/14904 500.0 0.129 0.408 0.074 0.000 0.004 0.000 3/14904 510.0 0.126 0.400 0.073 0.000 0.004 0.000 3/14904 520.0 0.124 0.393 0.072 0.000 0.004 0.000 3/14904 530.0 0.122 0.385 0.070 0.000 0.004 0.000 3/14904 540.0 0.119 0.378 0.069 0.000 0.004 0.000 3/14904 550.0 0.117 0.371 0.068 0.000 0.004 0.000 3/14904 560.0 0.115 0.365 0.066 0.000 0.004 0.000 3/14904 570.0 0.113 0.358 0.065 0.000 0.004 0.000 3/14904 580.0 0.111 0.352 0.064 0.000 0.004 0.000 3/14904 590.0 0.109 0.346 0.063 0.000 0.004 0.000 3/14904 600.0 0.108 0.340 0.062 0.000 0.004 0.000 3/14904 610.0 0.106 0.335 0.061 0.000 0.004 0.000 3/14904 620.0 0.104 0.329 0.060 0.000 0.003 0.000 3/14904 630.0 0.102 0.324 0.059 0.000 0.003 0.000 3/14904 640.0 0.101 0.319 0.058 0.000 0.003 0.000 3/14904 650.0 0.099 0.314 0.057 0.000 0.003 0.000 3/14904 660.0 0.098 0.310 0.056 0.000 0.003 0.000 3/14904 670.0 0.096 0.305 0.056 0.000 0.003 0.000 3/14904 680.0 0.095 0.300 0.055 0.000 0.003 0.000 3/14904 690.0 0.094 0.296 0.054 0.000 0.003 0.000 3/14904 700.0 0.092 0.292 0.053 0.000 0.003 0.000 3/14904 710.0 0.091 0.288 0.052 0.000 0.003 0.000 3/14904 720.0 0.090 0.284 0.052 0.000 0.003 0.000 3/14904 730.0 0.088 0.280 0.051 0.000 0.003 0.000 3/14904 740.0 0.087 0.276 0.050 0.000 0.003 0.000 3/14904 750.0 0.086 0.273 0.050 0.000 0.003 0.000 3/14904 760.0 0.085 0.269 0.049 0.000 0.003 0.000 3/14904 770.0 0.084 0.265 0.048 0.000 0.003 0.000 3/14904 780.0 0.083 0.262 0.048 0.000 0.003 0.000 3/14904 790.0 0.082 0.259 0.047 0.000 0.003 0.000 3/14904 800.0 0.081 0.256 0.047 0.000 0.003 0.000 3/14904 810.0 0.080 0.252 0.046 0.000 0.003 0.000 3/14904 820.0 0.079 0.249 0.045 0.000 0.003 0.000 3/14904 830.0 0.078 0.246 0.045 0.000 0.003 0.000 3/14904 840.0 0.077 0.243 0.044 0.000 0.003 0.000 3/14904 850.0 0.076 0.241 0.044 0.000 0.003 0.000 3/14904 860.0 0.075 0.238 0.043 0.000 0.003 0.000 3/14904 870.0 0.074 0.235 0.043 0.000 0.002 0.000 3/14904 880.0 0.073 0.232 0.042 0.000 0.002 0.000 3/14904 890.0 0.073 0.230 0.042 0.000 0.002 0.000 3/14904 900.0 0.072 0.227 0.041 0.000 0.002 0.000 3/14904 910.0 0.071 0.225 0.041 0.000 0.002 0.000 3/14904 920.0 0.070 0.222 0.041 0.000 0.002 0.000 3/14904 930.0 0.069 0.220 0.040 0.000 0.002 0.000 3/14904 940.0 0.069 0.218 0.040 0.000 0.002 0.000 3/14904 950.0 0.068 0.215 0.039 0.000 0.002 0.000 3/14904 960.0 0.067 0.213 0.039 0.000 0.002 0.000 3/14904 970.0 0.067 0.211 0.038 0.000 0.002 0.000 3/14904 980.0 0.066 0.209 0.038 0.000 0.002 0.000 3/14904 990.0 0.065 0.207 0.038 0.000 0.002 0.000 3/14904 1000.0 0.065 0.205 0.037 0.000 0.002 0.000 3/14904 Thermal conductivity related properties were written into "kappa-m3123.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:26:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|