----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:23:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.225503760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.171373179999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.642201659999999 Atomic positions (fractional): *1 Sr 0.43488990988794 0.25000000000000 0.37343882661424 87.620 2 Sr 0.06511009011207 0.75000000000000 0.87343882661424 87.620 3 Sr 0.56511009011207 0.75000000000000 0.62656117338576 87.620 4 Sr 0.93488990988793 0.25000000000000 0.12656117338576 87.620 *5 Sr 0.05222969882468 0.75000000000000 0.37680292853534 87.620 6 Sr 0.44777030117532 0.25000000000000 0.87680292853534 87.620 7 Sr 0.55222969882468 0.75000000000000 0.12319707146466 87.620 8 Sr 0.94777030117532 0.25000000000000 0.62319707146466 87.620 *9 Bi 0.81311418651610 0.75000000000000 0.88516333166167 208.980 *10 Bi 0.30615802873374 0.75000000000000 0.13356780599303 208.980 11 Bi 0.80615802873374 0.75000000000000 0.36643219400698 208.980 12 Bi 0.19384197126626 0.25000000000000 0.63356780599302 208.980 13 Bi 0.31311418651610 0.75000000000000 0.61483666833833 208.980 14 Bi 0.68688581348390 0.25000000000000 0.38516333166166 208.980 15 Bi 0.18688581348390 0.25000000000000 0.11483666833834 208.980 16 Bi 0.69384197126626 0.25000000000000 0.86643219400698 208.980 *17 O 0.40671860676397 0.50805660003738 0.11812735293218 15.999 *18 O 0.91272652750430 0.50683689108164 0.86751850063418 15.999 19 O 0.09328139323603 0.49194339996262 0.61812735293218 15.999 20 O 0.59328139323603 0.00805660003738 0.88187264706782 15.999 *21 O 0.24712859356502 0.25000000000000 0.37232008321464 15.999 22 O 0.40671860676397 0.99194339996262 0.11812735293218 15.999 23 O 0.41272652750430 0.99316310891836 0.63248149936582 15.999 24 O 0.75287140643498 0.75000000000000 0.62767991678537 15.999 25 O 0.59328139323603 0.49194339996262 0.88187264706782 15.999 26 O 0.90671860676397 0.50805660003738 0.38187264706782 15.999 27 O 0.08727347249570 0.49316310891836 0.13248149936582 15.999 28 O 0.91272652750430 0.99316310891836 0.86751850063418 15.999 29 O 0.09328139323603 0.00805660003738 0.61812735293218 15.999 30 O 0.08727347249570 0.00683689108164 0.13248149936582 15.999 31 O 0.58727347249570 0.49316310891836 0.36751850063418 15.999 32 O 0.74712859356502 0.25000000000000 0.12767991678536 15.999 33 O 0.58727347249570 0.00683689108164 0.36751850063418 15.999 34 O 0.90671860676397 0.99194339996262 0.38187264706782 15.999 35 O 0.41272652750430 0.50683689108164 0.63248149936582 15.999 36 O 0.25287140643498 0.75000000000000 0.87232008321463 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.225503760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.171373179999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.642201659999999 Atomic positions (fractional): *1 Sr 0.43488990988794 0.25000000000000 0.37343882661424 87.620 > 1 2 Sr 0.06511009011207 0.75000000000000 0.87343882661424 87.620 > 2 3 Sr 0.56511009011207 0.75000000000000 0.62656117338576 87.620 > 3 4 Sr 0.93488990988793 0.25000000000000 0.12656117338576 87.620 > 4 *5 Sr 0.05222969882468 0.75000000000000 0.37680292853534 87.620 > 5 6 Sr 0.44777030117532 0.25000000000000 0.87680292853534 87.620 > 6 7 Sr 0.55222969882468 0.75000000000000 0.12319707146466 87.620 > 7 8 Sr 0.94777030117532 0.25000000000000 0.62319707146466 87.620 > 8 *9 Bi 0.81311418651610 0.75000000000000 0.88516333166167 208.980 > 9 *10 Bi 0.30615802873374 0.75000000000000 0.13356780599303 208.980 > 10 11 Bi 0.80615802873374 0.75000000000000 0.36643219400698 208.980 > 11 12 Bi 0.19384197126626 0.25000000000000 0.63356780599302 208.980 > 12 13 Bi 0.31311418651610 0.75000000000000 0.61483666833833 208.980 > 13 14 Bi 0.68688581348390 0.25000000000000 0.38516333166166 208.980 > 14 15 Bi 0.18688581348390 0.25000000000000 0.11483666833834 208.980 > 15 16 Bi 0.69384197126626 0.25000000000000 0.86643219400698 208.980 > 16 *17 O 0.40671860676397 0.50805660003738 0.11812735293218 15.999 > 17 *18 O 0.91272652750430 0.50683689108164 0.86751850063418 15.999 > 18 19 O 0.09328139323603 0.49194339996262 0.61812735293218 15.999 > 19 20 O 0.59328139323603 0.00805660003738 0.88187264706782 15.999 > 20 *21 O 0.24712859356502 0.25000000000000 0.37232008321464 15.999 > 21 22 O 0.40671860676397 0.99194339996262 0.11812735293218 15.999 > 22 23 O 0.41272652750430 0.99316310891836 0.63248149936582 15.999 > 23 24 O 0.75287140643498 0.75000000000000 0.62767991678537 15.999 > 24 25 O 0.59328139323603 0.49194339996262 0.88187264706782 15.999 > 25 26 O 0.90671860676397 0.50805660003738 0.38187264706782 15.999 > 26 27 O 0.08727347249570 0.49316310891836 0.13248149936582 15.999 > 27 28 O 0.91272652750430 0.99316310891836 0.86751850063418 15.999 > 28 29 O 0.09328139323603 0.00805660003738 0.61812735293218 15.999 > 29 30 O 0.08727347249570 0.00683689108164 0.13248149936582 15.999 > 30 31 O 0.58727347249570 0.49316310891836 0.36751850063418 15.999 > 31 32 O 0.74712859356502 0.25000000000000 0.12767991678536 15.999 > 32 33 O 0.58727347249570 0.00683689108164 0.36751850063418 15.999 > 33 34 O 0.90671860676397 0.99194339996262 0.38187264706782 15.999 > 34 35 O 0.41272652750430 0.50683689108164 0.63248149936582 15.999 > 35 36 O 0.25287140643498 0.75000000000000 0.87232008321463 15.999 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.225503760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.342746359999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.284403319999997 Atomic positions (fractional): *1 Sr 0.43488990988794 0.12500000000000 0.18671941330712 87.620 > 1 2 Sr 0.43488990988794 0.62500000000000 0.18671941330712 87.620 > 1 3 Sr 0.43488990988794 0.12500000000000 0.68671941330712 87.620 > 1 4 Sr 0.43488990988794 0.62500000000000 0.68671941330712 87.620 > 1 5 Sr 0.06511009011207 0.37500000000000 0.43671941330712 87.620 > 2 6 Sr 0.06511009011207 0.87500000000000 0.43671941330712 87.620 > 2 7 Sr 0.06511009011207 0.37500000000000 0.93671941330712 87.620 > 2 8 Sr 0.06511009011207 0.87500000000000 0.93671941330712 87.620 > 2 9 Sr 0.56511009011207 0.37500000000000 0.31328058669288 87.620 > 3 10 Sr 0.56511009011207 0.87500000000000 0.31328058669288 87.620 > 3 11 Sr 0.56511009011207 0.37500000000000 0.81328058669288 87.620 > 3 12 Sr 0.56511009011207 0.87500000000000 0.81328058669288 87.620 > 3 13 Sr 0.93488990988793 0.12500000000000 0.06328058669288 87.620 > 4 14 Sr 0.93488990988793 0.62500000000000 0.06328058669288 87.620 > 4 15 Sr 0.93488990988793 0.12500000000000 0.56328058669288 87.620 > 4 16 Sr 0.93488990988793 0.62500000000000 0.56328058669288 87.620 > 4 *17 Sr 0.05222969882468 0.37500000000000 0.18840146426767 87.620 > 5 18 Sr 0.05222969882468 0.87500000000000 0.18840146426767 87.620 > 5 19 Sr 0.05222969882468 0.37500000000000 0.68840146426767 87.620 > 5 20 Sr 0.05222969882468 0.87500000000000 0.68840146426767 87.620 > 5 21 Sr 0.44777030117532 0.12500000000000 0.43840146426767 87.620 > 6 22 Sr 0.44777030117532 0.62500000000000 0.43840146426767 87.620 > 6 23 Sr 0.44777030117532 0.12500000000000 0.93840146426767 87.620 > 6 24 Sr 0.44777030117532 0.62500000000000 0.93840146426767 87.620 > 6 25 Sr 0.55222969882468 0.37500000000000 0.06159853573233 87.620 > 7 26 Sr 0.55222969882468 0.87500000000000 0.06159853573233 87.620 > 7 27 Sr 0.55222969882468 0.37500000000000 0.56159853573233 87.620 > 7 28 Sr 0.55222969882468 0.87500000000000 0.56159853573233 87.620 > 7 29 Sr 0.94777030117532 0.12500000000000 0.31159853573233 87.620 > 8 30 Sr 0.94777030117532 0.62500000000000 0.31159853573233 87.620 > 8 31 Sr 0.94777030117532 0.12500000000000 0.81159853573233 87.620 > 8 32 Sr 0.94777030117532 0.62500000000000 0.81159853573233 87.620 > 8 *33 Bi 0.81311418651610 0.37500000000000 0.44258166583083 208.980 > 9 34 Bi 0.81311418651610 0.87500000000000 0.44258166583083 208.980 > 9 35 Bi 0.81311418651610 0.37500000000000 0.94258166583083 208.980 > 9 36 Bi 0.81311418651610 0.87500000000000 0.94258166583083 208.980 > 9 *37 Bi 0.30615802873374 0.37500000000000 0.06678390299651 208.980 > 10 38 Bi 0.30615802873374 0.87500000000000 0.06678390299651 208.980 > 10 39 Bi 0.30615802873374 0.37500000000000 0.56678390299651 208.980 > 10 40 Bi 0.30615802873374 0.87500000000000 0.56678390299651 208.980 > 10 41 Bi 0.80615802873374 0.37500000000000 0.18321609700349 208.980 > 11 42 Bi 0.80615802873374 0.87500000000000 0.18321609700349 208.980 > 11 43 Bi 0.80615802873374 0.37500000000000 0.68321609700349 208.980 > 11 44 Bi 0.80615802873374 0.87500000000000 0.68321609700349 208.980 > 11 45 Bi 0.19384197126626 0.12500000000000 0.31678390299651 208.980 > 12 46 Bi 0.19384197126626 0.62500000000000 0.31678390299651 208.980 > 12 47 Bi 0.19384197126626 0.12500000000000 0.81678390299651 208.980 > 12 48 Bi 0.19384197126626 0.62500000000000 0.81678390299651 208.980 > 12 49 Bi 0.31311418651610 0.37500000000000 0.30741833416917 208.980 > 13 50 Bi 0.31311418651610 0.87500000000000 0.30741833416917 208.980 > 13 51 Bi 0.31311418651610 0.37500000000000 0.80741833416917 208.980 > 13 52 Bi 0.31311418651610 0.87500000000000 0.80741833416917 208.980 > 13 53 Bi 0.68688581348390 0.12500000000000 0.19258166583083 208.980 > 14 54 Bi 0.68688581348390 0.62500000000000 0.19258166583083 208.980 > 14 55 Bi 0.68688581348390 0.12500000000000 0.69258166583083 208.980 > 14 56 Bi 0.68688581348390 0.62500000000000 0.69258166583083 208.980 > 14 57 Bi 0.18688581348390 0.12500000000000 0.05741833416917 208.980 > 15 58 Bi 0.18688581348390 0.62500000000000 0.05741833416917 208.980 > 15 59 Bi 0.18688581348390 0.12500000000000 0.55741833416917 208.980 > 15 60 Bi 0.18688581348390 0.62500000000000 0.55741833416917 208.980 > 15 61 Bi 0.69384197126626 0.12500000000000 0.43321609700349 208.980 > 16 62 Bi 0.69384197126626 0.62500000000000 0.43321609700349 208.980 > 16 63 Bi 0.69384197126626 0.12500000000000 0.93321609700349 208.980 > 16 64 Bi 0.69384197126626 0.62500000000000 0.93321609700349 208.980 > 16 *65 O 0.40671860676397 0.25402830001869 0.05906367646609 15.999 > 17 66 O 0.40671860676397 0.75402830001869 0.05906367646609 15.999 > 17 67 O 0.40671860676397 0.25402830001869 0.55906367646609 15.999 > 17 68 O 0.40671860676397 0.75402830001869 0.55906367646609 15.999 > 17 *69 O 0.91272652750430 0.25341844554082 0.43375925031709 15.999 > 18 70 O 0.91272652750430 0.75341844554082 0.43375925031709 15.999 > 18 71 O 0.91272652750430 0.25341844554082 0.93375925031709 15.999 > 18 72 O 0.91272652750430 0.75341844554082 0.93375925031709 15.999 > 18 73 O 0.09328139323603 0.24597169998131 0.30906367646609 15.999 > 19 74 O 0.09328139323603 0.74597169998131 0.30906367646609 15.999 > 19 75 O 0.09328139323603 0.24597169998131 0.80906367646609 15.999 > 19 76 O 0.09328139323603 0.74597169998131 0.80906367646609 15.999 > 19 77 O 0.59328139323603 0.00402830001869 0.44093632353391 15.999 > 20 78 O 0.59328139323603 0.50402830001869 0.44093632353391 15.999 > 20 79 O 0.59328139323603 0.00402830001869 0.94093632353391 15.999 > 20 80 O 0.59328139323603 0.50402830001869 0.94093632353391 15.999 > 20 *81 O 0.24712859356502 0.12500000000000 0.18616004160732 15.999 > 21 82 O 0.24712859356502 0.62500000000000 0.18616004160732 15.999 > 21 83 O 0.24712859356502 0.12500000000000 0.68616004160732 15.999 > 21 84 O 0.24712859356502 0.62500000000000 0.68616004160732 15.999 > 21 85 O 0.40671860676397 0.49597169998131 0.05906367646609 15.999 > 22 86 O 0.40671860676397 0.99597169998131 0.05906367646609 15.999 > 22 87 O 0.40671860676397 0.49597169998131 0.55906367646609 15.999 > 22 88 O 0.40671860676397 0.99597169998131 0.55906367646609 15.999 > 22 89 O 0.41272652750430 0.49658155445918 0.31624074968291 15.999 > 23 90 O 0.41272652750430 0.99658155445918 0.31624074968291 15.999 > 23 91 O 0.41272652750430 0.49658155445918 0.81624074968291 15.999 > 23 92 O 0.41272652750430 0.99658155445918 0.81624074968291 15.999 > 23 93 O 0.75287140643498 0.37500000000000 0.31383995839268 15.999 > 24 94 O 0.75287140643498 0.87500000000000 0.31383995839268 15.999 > 24 95 O 0.75287140643498 0.37500000000000 0.81383995839268 15.999 > 24 96 O 0.75287140643498 0.87500000000000 0.81383995839268 15.999 > 24 97 O 0.59328139323603 0.24597169998131 0.44093632353391 15.999 > 25 98 O 0.59328139323603 0.74597169998131 0.44093632353391 15.999 > 25 99 O 0.59328139323603 0.24597169998131 0.94093632353391 15.999 > 25 100 O 0.59328139323603 0.74597169998131 0.94093632353391 15.999 > 25 101 O 0.90671860676397 0.25402830001869 0.19093632353391 15.999 > 26 102 O 0.90671860676397 0.75402830001869 0.19093632353391 15.999 > 26 103 O 0.90671860676397 0.25402830001869 0.69093632353391 15.999 > 26 104 O 0.90671860676397 0.75402830001869 0.69093632353391 15.999 > 26 105 O 0.08727347249570 0.24658155445918 0.06624074968291 15.999 > 27 106 O 0.08727347249570 0.74658155445918 0.06624074968291 15.999 > 27 107 O 0.08727347249570 0.24658155445918 0.56624074968291 15.999 > 27 108 O 0.08727347249570 0.74658155445918 0.56624074968291 15.999 > 27 109 O 0.91272652750430 0.49658155445918 0.43375925031709 15.999 > 28 110 O 0.91272652750430 0.99658155445918 0.43375925031709 15.999 > 28 111 O 0.91272652750430 0.49658155445918 0.93375925031709 15.999 > 28 112 O 0.91272652750430 0.99658155445918 0.93375925031709 15.999 > 28 113 O 0.09328139323603 0.00402830001869 0.30906367646609 15.999 > 29 114 O 0.09328139323603 0.50402830001869 0.30906367646609 15.999 > 29 115 O 0.09328139323603 0.00402830001869 0.80906367646609 15.999 > 29 116 O 0.09328139323603 0.50402830001869 0.80906367646609 15.999 > 29 117 O 0.08727347249570 0.00341844554082 0.06624074968291 15.999 > 30 118 O 0.08727347249570 0.50341844554082 0.06624074968291 15.999 > 30 119 O 0.08727347249570 0.00341844554082 0.56624074968291 15.999 > 30 120 O 0.08727347249570 0.50341844554082 0.56624074968291 15.999 > 30 121 O 0.58727347249570 0.24658155445918 0.18375925031709 15.999 > 31 122 O 0.58727347249570 0.74658155445918 0.18375925031709 15.999 > 31 123 O 0.58727347249570 0.24658155445918 0.68375925031709 15.999 > 31 124 O 0.58727347249570 0.74658155445918 0.68375925031709 15.999 > 31 125 O 0.74712859356502 0.12500000000000 0.06383995839268 15.999 > 32 126 O 0.74712859356502 0.62500000000000 0.06383995839268 15.999 > 32 127 O 0.74712859356502 0.12500000000000 0.56383995839268 15.999 > 32 128 O 0.74712859356502 0.62500000000000 0.56383995839268 15.999 > 32 129 O 0.58727347249570 0.00341844554082 0.18375925031709 15.999 > 33 130 O 0.58727347249570 0.50341844554082 0.18375925031709 15.999 > 33 131 O 0.58727347249570 0.00341844554082 0.68375925031709 15.999 > 33 132 O 0.58727347249570 0.50341844554082 0.68375925031709 15.999 > 33 133 O 0.90671860676397 0.49597169998131 0.19093632353391 15.999 > 34 134 O 0.90671860676397 0.99597169998131 0.19093632353391 15.999 > 34 135 O 0.90671860676397 0.49597169998131 0.69093632353391 15.999 > 34 136 O 0.90671860676397 0.99597169998131 0.69093632353391 15.999 > 34 137 O 0.41272652750430 0.25341844554082 0.31624074968291 15.999 > 35 138 O 0.41272652750430 0.75341844554082 0.31624074968291 15.999 > 35 139 O 0.41272652750430 0.25341844554082 0.81624074968291 15.999 > 35 140 O 0.41272652750430 0.75341844554082 0.81624074968291 15.999 > 35 141 O 0.25287140643498 0.37500000000000 0.43616004160732 15.999 > 36 142 O 0.25287140643498 0.87500000000000 0.43616004160732 15.999 > 36 143 O 0.25287140643498 0.37500000000000 0.93616004160732 15.999 > 36 144 O 0.25287140643498 0.87500000000000 0.93616004160732 15.999 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2470475 0.0000000 0.0000000 0.0000000 4.6285211 0.0000000 0.0000000 0.0000000 5.3939075 -------------------------- Born effective charges -------------------------- 1 Sr 2.8200478 0.0000000 -0.0346399 0.0000000 2.5712981 -0.0000000 -0.0474241 0.0000000 2.4827941 2 Sr 2.8200478 0.0000000 0.0346399 0.0000000 2.5712981 -0.0000000 0.0474241 0.0000000 2.4827941 3 Sr 2.8200478 0.0000000 -0.0346399 0.0000000 2.5712981 -0.0000000 -0.0474241 0.0000000 2.4827941 4 Sr 2.8200478 0.0000000 0.0346399 0.0000000 2.5712981 -0.0000000 0.0474241 0.0000000 2.4827941 5 Sr 2.6428752 0.0000000 -0.0560887 0.0000000 2.7931700 -0.0000000 -0.0579722 0.0000000 2.3845976 6 Sr 2.6428752 0.0000000 0.0560887 0.0000000 2.7931700 -0.0000000 0.0579722 0.0000000 2.3845976 7 Sr 2.6428752 0.0000000 0.0560887 0.0000000 2.7931700 -0.0000000 0.0579722 0.0000000 2.3845976 8 Sr 2.6428752 0.0000000 -0.0560887 0.0000000 2.7931700 -0.0000000 -0.0579722 0.0000000 2.3845976 9 Bi 2.5044477 0.0000000 0.3417804 0.0000000 3.1715339 -0.0000000 0.7836912 0.0000000 2.4131485 10 Bi 2.5176679 0.0000000 0.3199199 0.0000000 3.1525553 -0.0000000 0.7569912 0.0000000 2.5384181 11 Bi 2.5176679 0.0000000 -0.3199199 0.0000000 3.1525553 -0.0000000 -0.7569912 0.0000000 2.5384181 12 Bi 2.5176679 0.0000000 -0.3199199 0.0000000 3.1525553 -0.0000000 -0.7569912 0.0000000 2.5384181 13 Bi 2.5044477 0.0000000 -0.3417804 0.0000000 3.1715339 -0.0000000 -0.7836912 0.0000000 2.4131485 14 Bi 2.5044477 0.0000000 -0.3417804 0.0000000 3.1715339 -0.0000000 -0.7836912 0.0000000 2.4131485 15 Bi 2.5044477 0.0000000 0.3417804 0.0000000 3.1715339 -0.0000000 0.7836912 0.0000000 2.4131485 16 Bi 2.5176679 0.0000000 0.3199199 0.0000000 3.1525553 -0.0000000 0.7569912 0.0000000 2.5384181 17 O -2.2715760 0.3582726 0.1048077 0.8670843 -2.6064232 -0.1573264 -0.0814153 0.1896216 -1.2892002 18 O -2.2254110 0.3844901 0.1184470 0.8796081 -2.6136538 -0.1734833 -0.0508452 0.1712102 -1.3067703 19 O -2.2715760 0.3582726 -0.1048077 0.8670843 -2.6064232 0.1573264 0.0814153 -0.1896216 -1.2892002 20 O -2.2715760 -0.3582726 0.1048077 -0.8670843 -2.6064232 0.1573264 -0.0814153 -0.1896216 -1.2892002 21 O -1.4910647 0.0000000 -0.0208905 0.0000000 -1.2484034 -0.0000000 -0.1061427 0.0000000 -4.6270175 22 O -2.2715760 -0.3582726 0.1048077 -0.8670843 -2.6064232 0.1573264 -0.0814153 -0.1896216 -1.2892002 23 O -2.2254110 -0.3844901 -0.1184470 -0.8796081 -2.6136538 -0.1734833 0.0508452 0.1712102 -1.3067703 24 O -1.4910647 0.0000000 -0.0208905 0.0000000 -1.2484034 -0.0000000 -0.1061427 0.0000000 -4.6270175 25 O -2.2715760 0.3582726 0.1048077 0.8670843 -2.6064232 -0.1573264 -0.0814153 0.1896216 -1.2892002 26 O -2.2715760 0.3582726 -0.1048077 0.8670843 -2.6064232 0.1573264 0.0814153 -0.1896216 -1.2892002 27 O -2.2254110 0.3844901 0.1184470 0.8796081 -2.6136538 -0.1734833 -0.0508452 0.1712102 -1.3067703 28 O -2.2254110 -0.3844901 0.1184470 -0.8796081 -2.6136538 0.1734833 -0.0508452 -0.1712102 -1.3067703 29 O -2.2715760 -0.3582726 -0.1048077 -0.8670843 -2.6064232 -0.1573264 0.0814153 0.1896216 -1.2892002 30 O -2.2254110 -0.3844901 0.1184470 -0.8796081 -2.6136538 0.1734833 -0.0508452 -0.1712102 -1.3067703 31 O -2.2254110 0.3844901 -0.1184470 0.8796081 -2.6136538 0.1734833 0.0508452 -0.1712102 -1.3067703 32 O -1.4910647 0.0000000 0.0208905 0.0000000 -1.2484034 -0.0000000 0.1061427 0.0000000 -4.6270175 33 O -2.2254110 -0.3844901 -0.1184470 -0.8796081 -2.6136538 -0.1734833 0.0508452 0.1712102 -1.3067703 34 O -2.2715760 -0.3582726 -0.1048077 -0.8670843 -2.6064232 -0.1573264 0.0814153 0.1896216 -1.2892002 35 O -2.2254110 0.3844901 -0.1184470 0.8796081 -2.6136538 0.1734833 0.0508452 -0.1712102 -1.3067703 36 O -1.4910647 0.0000000 0.0208905 0.0000000 -1.2484034 -0.0000000 0.1061427 0.0000000 -4.6270175 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3101 Number of blocks in projector: 3101 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: 748 Use submatrix version of eigh solver. (1) Block: 500 / 748 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 748 / 748 (1) 236 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 548 Use submatrix version of eigh solver. (1) Block: 548 / 548 (2) Block: 250 / 548 (2) 246 eigenvectors found. (2) Block: 548 / 548 (2) 294 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 544 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 548 Use submatrix version of eigh solver. (1) Block: 548 / 548 (2) Block: 250 / 548 (2) 246 eigenvectors found. (2) Block: 548 / 548 (2) 294 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 544 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 419 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 419 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 419 Use standard eigh solver. Tree of FC basis block matrices: - (3101, 3058), data: False |-- (419, 412), data: True |-- (419, 412), data: True |-- (419, 412), data: True |-- (548, 544), data: False |-- (548, 544), data: False |-- (548, 4), data: (548, 8) @ (8, 4) |-- (298, 294), data: True |-- (250, 246), data: True |-- (548, 544), data: False |-- (548, 544), data: False |-- (548, 4), data: (548, 8) @ (8, 4) |-- (298, 294), data: True |-- (250, 246), data: True |-- (748, 734), data: False |-- (748, 12), data: (748, 26) @ (26, 12) |-- (248, 236), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 237), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 560 - Time: 1.191 Solver_block: 200 / 560 - Time: 1.119 Solver_block: 300 / 560 - Time: 0.937 Solver_block: 400 / 560 - Time: 1.022 Solver_block: 500 / 560 - Time: 0.980 Solver_block: 560 / 560 - Time: 0.617 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.175 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3101 Number of blocks in projector: 3101 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: 748 Use submatrix version of eigh solver. (1) Block: 500 / 748 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 748 / 748 (1) 236 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 548 Use submatrix version of eigh solver. (1) Block: 548 / 548 (2) Block: 250 / 548 (2) 246 eigenvectors found. (2) Block: 548 / 548 (2) 294 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 544 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 548 Use submatrix version of eigh solver. (1) Block: 548 / 548 (2) Block: 250 / 548 (2) 246 eigenvectors found. (2) Block: 548 / 548 (2) 294 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 544 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 419 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 419 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 419 Use standard eigh solver. Tree of FC basis block matrices: - (3101, 3058), data: False |-- (419, 412), data: True |-- (419, 412), data: True |-- (419, 412), data: True |-- (548, 544), data: False |-- (548, 544), data: False |-- (548, 4), data: (548, 8) @ (8, 4) |-- (298, 294), data: True |-- (250, 246), data: True |-- (548, 544), data: False |-- (548, 544), data: False |-- (548, 4), data: (548, 8) @ (8, 4) |-- (298, 294), data: True |-- (250, 246), data: True |-- (748, 734), data: False |-- (748, 12), data: (748, 26) @ (26, 12) |-- (248, 236), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 237), data: True |-- (250, 236), 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 05:24:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:24:35]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.225503760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.171373179999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.642201659999999 Atomic positions (fractional): 1 Sr 0.43488990988794 0.25000000000000 0.37343882661424 87.620 2 Sr 0.06511009011207 0.75000000000000 0.87343882661424 87.620 3 Sr 0.56511009011207 0.75000000000000 0.62656117338576 87.620 4 Sr 0.93488990988793 0.25000000000000 0.12656117338576 87.620 5 Sr 0.05222969882468 0.75000000000000 0.37680292853534 87.620 6 Sr 0.44777030117532 0.25000000000000 0.87680292853534 87.620 7 Sr 0.55222969882468 0.75000000000000 0.12319707146466 87.620 8 Sr 0.94777030117532 0.25000000000000 0.62319707146466 87.620 9 Bi 0.81311418651610 0.75000000000000 0.88516333166167 208.980 10 Bi 0.30615802873374 0.75000000000000 0.13356780599303 208.980 11 Bi 0.80615802873374 0.75000000000000 0.36643219400698 208.980 12 Bi 0.19384197126626 0.25000000000000 0.63356780599302 208.980 13 Bi 0.31311418651610 0.75000000000000 0.61483666833833 208.980 14 Bi 0.68688581348390 0.25000000000000 0.38516333166166 208.980 15 Bi 0.18688581348390 0.25000000000000 0.11483666833834 208.980 16 Bi 0.69384197126626 0.25000000000000 0.86643219400698 208.980 17 O 0.40671860676397 0.50805660003738 0.11812735293218 15.999 18 O 0.91272652750430 0.50683689108164 0.86751850063418 15.999 19 O 0.09328139323603 0.49194339996262 0.61812735293218 15.999 20 O 0.59328139323603 0.00805660003738 0.88187264706782 15.999 21 O 0.24712859356502 0.25000000000000 0.37232008321464 15.999 22 O 0.40671860676397 0.99194339996262 0.11812735293218 15.999 23 O 0.41272652750430 0.99316310891836 0.63248149936582 15.999 24 O 0.75287140643498 0.75000000000000 0.62767991678537 15.999 25 O 0.59328139323603 0.49194339996262 0.88187264706782 15.999 26 O 0.90671860676397 0.50805660003738 0.38187264706782 15.999 27 O 0.08727347249570 0.49316310891836 0.13248149936582 15.999 28 O 0.91272652750430 0.99316310891836 0.86751850063418 15.999 29 O 0.09328139323603 0.00805660003738 0.61812735293218 15.999 30 O 0.08727347249570 0.00683689108164 0.13248149936582 15.999 31 O 0.58727347249570 0.49316310891836 0.36751850063418 15.999 32 O 0.74712859356502 0.25000000000000 0.12767991678536 15.999 33 O 0.58727347249570 0.00683689108164 0.36751850063418 15.999 34 O 0.90671860676397 0.99194339996262 0.38187264706782 15.999 35 O 0.41272652750430 0.50683689108164 0.63248149936582 15.999 36 O 0.25287140643498 0.75000000000000 0.87232008321463 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.225503760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.342746359999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.284403319999997 Atomic positions (fractional): 1 Sr 0.43488990988794 0.12500000000000 0.18671941330712 87.620 > 1 2 Sr 0.43488990988794 0.62500000000000 0.18671941330712 87.620 > 1 3 Sr 0.43488990988794 0.12500000000000 0.68671941330712 87.620 > 1 4 Sr 0.43488990988794 0.62500000000000 0.68671941330712 87.620 > 1 5 Sr 0.06511009011207 0.37500000000000 0.43671941330712 87.620 > 5 6 Sr 0.06511009011207 0.87500000000000 0.43671941330712 87.620 > 5 7 Sr 0.06511009011207 0.37500000000000 0.93671941330712 87.620 > 5 8 Sr 0.06511009011207 0.87500000000000 0.93671941330712 87.620 > 5 9 Sr 0.56511009011207 0.37500000000000 0.31328058669288 87.620 > 9 10 Sr 0.56511009011207 0.87500000000000 0.31328058669288 87.620 > 9 11 Sr 0.56511009011207 0.37500000000000 0.81328058669288 87.620 > 9 12 Sr 0.56511009011207 0.87500000000000 0.81328058669288 87.620 > 9 13 Sr 0.93488990988793 0.12500000000000 0.06328058669288 87.620 > 13 14 Sr 0.93488990988793 0.62500000000000 0.06328058669288 87.620 > 13 15 Sr 0.93488990988793 0.12500000000000 0.56328058669288 87.620 > 13 16 Sr 0.93488990988793 0.62500000000000 0.56328058669288 87.620 > 13 17 Sr 0.05222969882468 0.37500000000000 0.18840146426767 87.620 > 17 18 Sr 0.05222969882468 0.87500000000000 0.18840146426767 87.620 > 17 19 Sr 0.05222969882468 0.37500000000000 0.68840146426767 87.620 > 17 20 Sr 0.05222969882468 0.87500000000000 0.68840146426767 87.620 > 17 21 Sr 0.44777030117532 0.12500000000000 0.43840146426767 87.620 > 21 22 Sr 0.44777030117532 0.62500000000000 0.43840146426767 87.620 > 21 23 Sr 0.44777030117532 0.12500000000000 0.93840146426767 87.620 > 21 24 Sr 0.44777030117532 0.62500000000000 0.93840146426767 87.620 > 21 25 Sr 0.55222969882468 0.37500000000000 0.06159853573233 87.620 > 25 26 Sr 0.55222969882468 0.87500000000000 0.06159853573233 87.620 > 25 27 Sr 0.55222969882468 0.37500000000000 0.56159853573233 87.620 > 25 28 Sr 0.55222969882468 0.87500000000000 0.56159853573233 87.620 > 25 29 Sr 0.94777030117532 0.12500000000000 0.31159853573233 87.620 > 29 30 Sr 0.94777030117532 0.62500000000000 0.31159853573233 87.620 > 29 31 Sr 0.94777030117532 0.12500000000000 0.81159853573233 87.620 > 29 32 Sr 0.94777030117532 0.62500000000000 0.81159853573233 87.620 > 29 33 Bi 0.81311418651610 0.37500000000000 0.44258166583083 208.980 > 33 34 Bi 0.81311418651610 0.87500000000000 0.44258166583083 208.980 > 33 35 Bi 0.81311418651610 0.37500000000000 0.94258166583083 208.980 > 33 36 Bi 0.81311418651610 0.87500000000000 0.94258166583083 208.980 > 33 37 Bi 0.30615802873374 0.37500000000000 0.06678390299651 208.980 > 37 38 Bi 0.30615802873374 0.87500000000000 0.06678390299651 208.980 > 37 39 Bi 0.30615802873374 0.37500000000000 0.56678390299651 208.980 > 37 40 Bi 0.30615802873374 0.87500000000000 0.56678390299651 208.980 > 37 41 Bi 0.80615802873374 0.37500000000000 0.18321609700349 208.980 > 41 42 Bi 0.80615802873374 0.87500000000000 0.18321609700349 208.980 > 41 43 Bi 0.80615802873374 0.37500000000000 0.68321609700349 208.980 > 41 44 Bi 0.80615802873374 0.87500000000000 0.68321609700349 208.980 > 41 45 Bi 0.19384197126626 0.12500000000000 0.31678390299651 208.980 > 45 46 Bi 0.19384197126626 0.62500000000000 0.31678390299651 208.980 > 45 47 Bi 0.19384197126626 0.12500000000000 0.81678390299651 208.980 > 45 48 Bi 0.19384197126626 0.62500000000000 0.81678390299651 208.980 > 45 49 Bi 0.31311418651610 0.37500000000000 0.30741833416917 208.980 > 49 50 Bi 0.31311418651610 0.87500000000000 0.30741833416917 208.980 > 49 51 Bi 0.31311418651610 0.37500000000000 0.80741833416917 208.980 > 49 52 Bi 0.31311418651610 0.87500000000000 0.80741833416917 208.980 > 49 53 Bi 0.68688581348390 0.12500000000000 0.19258166583083 208.980 > 53 54 Bi 0.68688581348390 0.62500000000000 0.19258166583083 208.980 > 53 55 Bi 0.68688581348390 0.12500000000000 0.69258166583083 208.980 > 53 56 Bi 0.68688581348390 0.62500000000000 0.69258166583083 208.980 > 53 57 Bi 0.18688581348390 0.12500000000000 0.05741833416917 208.980 > 57 58 Bi 0.18688581348390 0.62500000000000 0.05741833416917 208.980 > 57 59 Bi 0.18688581348390 0.12500000000000 0.55741833416917 208.980 > 57 60 Bi 0.18688581348390 0.62500000000000 0.55741833416917 208.980 > 57 61 Bi 0.69384197126626 0.12500000000000 0.43321609700349 208.980 > 61 62 Bi 0.69384197126626 0.62500000000000 0.43321609700349 208.980 > 61 63 Bi 0.69384197126626 0.12500000000000 0.93321609700349 208.980 > 61 64 Bi 0.69384197126626 0.62500000000000 0.93321609700349 208.980 > 61 65 O 0.40671860676397 0.25402830001869 0.05906367646609 15.999 > 65 66 O 0.40671860676397 0.75402830001869 0.05906367646609 15.999 > 65 67 O 0.40671860676397 0.25402830001869 0.55906367646609 15.999 > 65 68 O 0.40671860676397 0.75402830001869 0.55906367646609 15.999 > 65 69 O 0.91272652750430 0.25341844554082 0.43375925031709 15.999 > 69 70 O 0.91272652750430 0.75341844554082 0.43375925031709 15.999 > 69 71 O 0.91272652750430 0.25341844554082 0.93375925031709 15.999 > 69 72 O 0.91272652750430 0.75341844554082 0.93375925031709 15.999 > 69 73 O 0.09328139323603 0.24597169998131 0.30906367646609 15.999 > 73 74 O 0.09328139323603 0.74597169998131 0.30906367646609 15.999 > 73 75 O 0.09328139323603 0.24597169998131 0.80906367646609 15.999 > 73 76 O 0.09328139323603 0.74597169998131 0.80906367646609 15.999 > 73 77 O 0.59328139323603 0.00402830001869 0.44093632353391 15.999 > 77 78 O 0.59328139323603 0.50402830001869 0.44093632353391 15.999 > 77 79 O 0.59328139323603 0.00402830001869 0.94093632353391 15.999 > 77 80 O 0.59328139323603 0.50402830001869 0.94093632353391 15.999 > 77 81 O 0.24712859356502 0.12500000000000 0.18616004160732 15.999 > 81 82 O 0.24712859356502 0.62500000000000 0.18616004160732 15.999 > 81 83 O 0.24712859356502 0.12500000000000 0.68616004160732 15.999 > 81 84 O 0.24712859356502 0.62500000000000 0.68616004160732 15.999 > 81 85 O 0.40671860676397 0.49597169998131 0.05906367646609 15.999 > 85 86 O 0.40671860676397 0.99597169998131 0.05906367646609 15.999 > 85 87 O 0.40671860676397 0.49597169998131 0.55906367646609 15.999 > 85 88 O 0.40671860676397 0.99597169998131 0.55906367646609 15.999 > 85 89 O 0.41272652750430 0.49658155445918 0.31624074968291 15.999 > 89 90 O 0.41272652750430 0.99658155445918 0.31624074968291 15.999 > 89 91 O 0.41272652750430 0.49658155445918 0.81624074968291 15.999 > 89 92 O 0.41272652750430 0.99658155445918 0.81624074968291 15.999 > 89 93 O 0.75287140643498 0.37500000000000 0.31383995839268 15.999 > 93 94 O 0.75287140643498 0.87500000000000 0.31383995839268 15.999 > 93 95 O 0.75287140643498 0.37500000000000 0.81383995839268 15.999 > 93 96 O 0.75287140643498 0.87500000000000 0.81383995839268 15.999 > 93 97 O 0.59328139323603 0.24597169998131 0.44093632353391 15.999 > 97 98 O 0.59328139323603 0.74597169998131 0.44093632353391 15.999 > 97 99 O 0.59328139323603 0.24597169998131 0.94093632353391 15.999 > 97 100 O 0.59328139323603 0.74597169998131 0.94093632353391 15.999 > 97 101 O 0.90671860676397 0.25402830001869 0.19093632353391 15.999 > 101 102 O 0.90671860676397 0.75402830001869 0.19093632353391 15.999 > 101 103 O 0.90671860676397 0.25402830001869 0.69093632353391 15.999 > 101 104 O 0.90671860676397 0.75402830001869 0.69093632353391 15.999 > 101 105 O 0.08727347249570 0.24658155445918 0.06624074968291 15.999 > 105 106 O 0.08727347249570 0.74658155445918 0.06624074968291 15.999 > 105 107 O 0.08727347249570 0.24658155445918 0.56624074968291 15.999 > 105 108 O 0.08727347249570 0.74658155445918 0.56624074968291 15.999 > 105 109 O 0.91272652750430 0.49658155445918 0.43375925031709 15.999 > 109 110 O 0.91272652750430 0.99658155445918 0.43375925031709 15.999 > 109 111 O 0.91272652750430 0.49658155445918 0.93375925031709 15.999 > 109 112 O 0.91272652750430 0.99658155445918 0.93375925031709 15.999 > 109 113 O 0.09328139323603 0.00402830001869 0.30906367646609 15.999 > 113 114 O 0.09328139323603 0.50402830001869 0.30906367646609 15.999 > 113 115 O 0.09328139323603 0.00402830001869 0.80906367646609 15.999 > 113 116 O 0.09328139323603 0.50402830001869 0.80906367646609 15.999 > 113 117 O 0.08727347249570 0.00341844554082 0.06624074968291 15.999 > 117 118 O 0.08727347249570 0.50341844554082 0.06624074968291 15.999 > 117 119 O 0.08727347249570 0.00341844554082 0.56624074968291 15.999 > 117 120 O 0.08727347249570 0.50341844554082 0.56624074968291 15.999 > 117 121 O 0.58727347249570 0.24658155445918 0.18375925031709 15.999 > 121 122 O 0.58727347249570 0.74658155445918 0.18375925031709 15.999 > 121 123 O 0.58727347249570 0.24658155445918 0.68375925031709 15.999 > 121 124 O 0.58727347249570 0.74658155445918 0.68375925031709 15.999 > 121 125 O 0.74712859356502 0.12500000000000 0.06383995839268 15.999 > 125 126 O 0.74712859356502 0.62500000000000 0.06383995839268 15.999 > 125 127 O 0.74712859356502 0.12500000000000 0.56383995839268 15.999 > 125 128 O 0.74712859356502 0.62500000000000 0.56383995839268 15.999 > 125 129 O 0.58727347249570 0.00341844554082 0.18375925031709 15.999 > 129 130 O 0.58727347249570 0.50341844554082 0.18375925031709 15.999 > 129 131 O 0.58727347249570 0.00341844554082 0.68375925031709 15.999 > 129 132 O 0.58727347249570 0.50341844554082 0.68375925031709 15.999 > 129 133 O 0.90671860676397 0.49597169998131 0.19093632353391 15.999 > 133 134 O 0.90671860676397 0.99597169998131 0.19093632353391 15.999 > 133 135 O 0.90671860676397 0.49597169998131 0.69093632353391 15.999 > 133 136 O 0.90671860676397 0.99597169998131 0.69093632353391 15.999 > 133 137 O 0.41272652750430 0.25341844554082 0.31624074968291 15.999 > 137 138 O 0.41272652750430 0.75341844554082 0.31624074968291 15.999 > 137 139 O 0.41272652750430 0.25341844554082 0.81624074968291 15.999 > 137 140 O 0.41272652750430 0.75341844554082 0.81624074968291 15.999 > 137 141 O 0.25287140643498 0.37500000000000 0.43616004160732 15.999 > 141 142 O 0.25287140643498 0.87500000000000 0.43616004160732 15.999 > 141 143 O 0.25287140643498 0.37500000000000 0.93616004160732 15.999 > 141 144 O 0.25287140643498 0.87500000000000 0.93616004160732 15.999 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2470475 0.0000000 0.0000000 0.0000000 4.6285211 0.0000000 0.0000000 0.0000000 5.3939075 -------------------------- Born effective charges -------------------------- 1 Sr 2.8200478 0.0000000 -0.0346399 0.0000000 2.5712981 -0.0000000 -0.0474241 0.0000000 2.4827941 2 Sr 2.8200478 0.0000000 0.0346399 0.0000000 2.5712981 -0.0000000 0.0474241 0.0000000 2.4827941 3 Sr 2.8200478 0.0000000 -0.0346399 0.0000000 2.5712981 -0.0000000 -0.0474241 0.0000000 2.4827941 4 Sr 2.8200478 0.0000000 0.0346399 0.0000000 2.5712981 -0.0000000 0.0474241 0.0000000 2.4827941 5 Sr 2.6428752 0.0000000 -0.0560887 0.0000000 2.7931700 -0.0000000 -0.0579722 0.0000000 2.3845976 6 Sr 2.6428752 0.0000000 0.0560887 0.0000000 2.7931700 -0.0000000 0.0579722 0.0000000 2.3845976 7 Sr 2.6428752 0.0000000 0.0560887 0.0000000 2.7931700 -0.0000000 0.0579722 0.0000000 2.3845976 8 Sr 2.6428752 0.0000000 -0.0560887 0.0000000 2.7931700 -0.0000000 -0.0579722 0.0000000 2.3845976 9 Bi 2.5044477 0.0000000 0.3417804 0.0000000 3.1715339 -0.0000000 0.7836912 0.0000000 2.4131485 10 Bi 2.5176679 0.0000000 0.3199199 0.0000000 3.1525553 -0.0000000 0.7569912 0.0000000 2.5384181 11 Bi 2.5176679 0.0000000 -0.3199199 0.0000000 3.1525553 -0.0000000 -0.7569912 0.0000000 2.5384181 12 Bi 2.5176679 0.0000000 -0.3199199 0.0000000 3.1525553 -0.0000000 -0.7569912 0.0000000 2.5384181 13 Bi 2.5044477 0.0000000 -0.3417804 0.0000000 3.1715339 -0.0000000 -0.7836912 0.0000000 2.4131485 14 Bi 2.5044477 0.0000000 -0.3417804 0.0000000 3.1715339 -0.0000000 -0.7836912 0.0000000 2.4131485 15 Bi 2.5044477 0.0000000 0.3417804 0.0000000 3.1715339 -0.0000000 0.7836912 0.0000000 2.4131485 16 Bi 2.5176679 0.0000000 0.3199199 0.0000000 3.1525553 -0.0000000 0.7569912 0.0000000 2.5384181 17 O -2.2715760 0.3582726 0.1048077 0.8670843 -2.6064232 -0.1573264 -0.0814153 0.1896216 -1.2892002 18 O -2.2254110 0.3844901 0.1184470 0.8796081 -2.6136538 -0.1734833 -0.0508452 0.1712102 -1.3067703 19 O -2.2715760 0.3582726 -0.1048077 0.8670843 -2.6064232 0.1573264 0.0814153 -0.1896216 -1.2892002 20 O -2.2715760 -0.3582726 0.1048077 -0.8670843 -2.6064232 0.1573264 -0.0814153 -0.1896216 -1.2892002 21 O -1.4910647 0.0000000 -0.0208905 0.0000000 -1.2484034 -0.0000000 -0.1061427 0.0000000 -4.6270175 22 O -2.2715760 -0.3582726 0.1048077 -0.8670843 -2.6064232 0.1573264 -0.0814153 -0.1896216 -1.2892002 23 O -2.2254110 -0.3844901 -0.1184470 -0.8796081 -2.6136538 -0.1734833 0.0508452 0.1712102 -1.3067703 24 O -1.4910647 0.0000000 -0.0208905 0.0000000 -1.2484034 -0.0000000 -0.1061427 0.0000000 -4.6270175 25 O -2.2715760 0.3582726 0.1048077 0.8670843 -2.6064232 -0.1573264 -0.0814153 0.1896216 -1.2892002 26 O -2.2715760 0.3582726 -0.1048077 0.8670843 -2.6064232 0.1573264 0.0814153 -0.1896216 -1.2892002 27 O -2.2254110 0.3844901 0.1184470 0.8796081 -2.6136538 -0.1734833 -0.0508452 0.1712102 -1.3067703 28 O -2.2254110 -0.3844901 0.1184470 -0.8796081 -2.6136538 0.1734833 -0.0508452 -0.1712102 -1.3067703 29 O -2.2715760 -0.3582726 -0.1048077 -0.8670843 -2.6064232 -0.1573264 0.0814153 0.1896216 -1.2892002 30 O -2.2254110 -0.3844901 0.1184470 -0.8796081 -2.6136538 0.1734833 -0.0508452 -0.1712102 -1.3067703 31 O -2.2254110 0.3844901 -0.1184470 0.8796081 -2.6136538 0.1734833 0.0508452 -0.1712102 -1.3067703 32 O -1.4910647 0.0000000 0.0208905 0.0000000 -1.2484034 -0.0000000 0.1061427 0.0000000 -4.6270175 33 O -2.2254110 -0.3844901 -0.1184470 -0.8796081 -2.6136538 -0.1734833 0.0508452 0.1712102 -1.3067703 34 O -2.2715760 -0.3582726 -0.1048077 -0.8670843 -2.6064232 -0.1573264 0.0814153 0.1896216 -1.2892002 35 O -2.2254110 0.3844901 -0.1184470 0.8796081 -2.6136538 0.1734833 0.0508452 -0.1712102 -1.3067703 36 O -1.4910647 0.0000000 0.0208905 0.0000000 -1.2484034 -0.0000000 0.1061427 0.0000000 -4.6270175 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000004 (yzy) -0.00000004 (yzy) -0.00000004 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) 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 05:25:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:25:20]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.225503760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.171373179999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.642201659999999 Atomic positions (fractional): 1 Sr 0.43488990988794 0.25000000000000 0.37343882661424 87.620 2 Sr 0.06511009011207 0.75000000000000 0.87343882661424 87.620 3 Sr 0.56511009011207 0.75000000000000 0.62656117338576 87.620 4 Sr 0.93488990988793 0.25000000000000 0.12656117338576 87.620 5 Sr 0.05222969882468 0.75000000000000 0.37680292853534 87.620 6 Sr 0.44777030117532 0.25000000000000 0.87680292853534 87.620 7 Sr 0.55222969882468 0.75000000000000 0.12319707146466 87.620 8 Sr 0.94777030117532 0.25000000000000 0.62319707146466 87.620 9 Bi 0.81311418651610 0.75000000000000 0.88516333166167 208.980 10 Bi 0.30615802873374 0.75000000000000 0.13356780599303 208.980 11 Bi 0.80615802873374 0.75000000000000 0.36643219400698 208.980 12 Bi 0.19384197126626 0.25000000000000 0.63356780599302 208.980 13 Bi 0.31311418651610 0.75000000000000 0.61483666833833 208.980 14 Bi 0.68688581348390 0.25000000000000 0.38516333166166 208.980 15 Bi 0.18688581348390 0.25000000000000 0.11483666833834 208.980 16 Bi 0.69384197126626 0.25000000000000 0.86643219400698 208.980 17 O 0.40671860676397 0.50805660003738 0.11812735293218 15.999 18 O 0.91272652750430 0.50683689108164 0.86751850063418 15.999 19 O 0.09328139323603 0.49194339996262 0.61812735293218 15.999 20 O 0.59328139323603 0.00805660003738 0.88187264706782 15.999 21 O 0.24712859356502 0.25000000000000 0.37232008321464 15.999 22 O 0.40671860676397 0.99194339996262 0.11812735293218 15.999 23 O 0.41272652750430 0.99316310891836 0.63248149936582 15.999 24 O 0.75287140643498 0.75000000000000 0.62767991678537 15.999 25 O 0.59328139323603 0.49194339996262 0.88187264706782 15.999 26 O 0.90671860676397 0.50805660003738 0.38187264706782 15.999 27 O 0.08727347249570 0.49316310891836 0.13248149936582 15.999 28 O 0.91272652750430 0.99316310891836 0.86751850063418 15.999 29 O 0.09328139323603 0.00805660003738 0.61812735293218 15.999 30 O 0.08727347249570 0.00683689108164 0.13248149936582 15.999 31 O 0.58727347249570 0.49316310891836 0.36751850063418 15.999 32 O 0.74712859356502 0.25000000000000 0.12767991678536 15.999 33 O 0.58727347249570 0.00683689108164 0.36751850063418 15.999 34 O 0.90671860676397 0.99194339996262 0.38187264706782 15.999 35 O 0.41272652750430 0.50683689108164 0.63248149936582 15.999 36 O 0.25287140643498 0.75000000000000 0.87232008321463 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.225503760000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.342746359999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.284403319999997 Atomic positions (fractional): 1 Sr 0.43488990988794 0.12500000000000 0.18671941330712 87.620 > 1 2 Sr 0.43488990988794 0.62500000000000 0.18671941330712 87.620 > 1 3 Sr 0.43488990988794 0.12500000000000 0.68671941330712 87.620 > 1 4 Sr 0.43488990988794 0.62500000000000 0.68671941330712 87.620 > 1 5 Sr 0.06511009011207 0.37500000000000 0.43671941330712 87.620 > 5 6 Sr 0.06511009011207 0.87500000000000 0.43671941330712 87.620 > 5 7 Sr 0.06511009011207 0.37500000000000 0.93671941330712 87.620 > 5 8 Sr 0.06511009011207 0.87500000000000 0.93671941330712 87.620 > 5 9 Sr 0.56511009011207 0.37500000000000 0.31328058669288 87.620 > 9 10 Sr 0.56511009011207 0.87500000000000 0.31328058669288 87.620 > 9 11 Sr 0.56511009011207 0.37500000000000 0.81328058669288 87.620 > 9 12 Sr 0.56511009011207 0.87500000000000 0.81328058669288 87.620 > 9 13 Sr 0.93488990988793 0.12500000000000 0.06328058669288 87.620 > 13 14 Sr 0.93488990988793 0.62500000000000 0.06328058669288 87.620 > 13 15 Sr 0.93488990988793 0.12500000000000 0.56328058669288 87.620 > 13 16 Sr 0.93488990988793 0.62500000000000 0.56328058669288 87.620 > 13 17 Sr 0.05222969882468 0.37500000000000 0.18840146426767 87.620 > 17 18 Sr 0.05222969882468 0.87500000000000 0.18840146426767 87.620 > 17 19 Sr 0.05222969882468 0.37500000000000 0.68840146426767 87.620 > 17 20 Sr 0.05222969882468 0.87500000000000 0.68840146426767 87.620 > 17 21 Sr 0.44777030117532 0.12500000000000 0.43840146426767 87.620 > 21 22 Sr 0.44777030117532 0.62500000000000 0.43840146426767 87.620 > 21 23 Sr 0.44777030117532 0.12500000000000 0.93840146426767 87.620 > 21 24 Sr 0.44777030117532 0.62500000000000 0.93840146426767 87.620 > 21 25 Sr 0.55222969882468 0.37500000000000 0.06159853573233 87.620 > 25 26 Sr 0.55222969882468 0.87500000000000 0.06159853573233 87.620 > 25 27 Sr 0.55222969882468 0.37500000000000 0.56159853573233 87.620 > 25 28 Sr 0.55222969882468 0.87500000000000 0.56159853573233 87.620 > 25 29 Sr 0.94777030117532 0.12500000000000 0.31159853573233 87.620 > 29 30 Sr 0.94777030117532 0.62500000000000 0.31159853573233 87.620 > 29 31 Sr 0.94777030117532 0.12500000000000 0.81159853573233 87.620 > 29 32 Sr 0.94777030117532 0.62500000000000 0.81159853573233 87.620 > 29 33 Bi 0.81311418651610 0.37500000000000 0.44258166583083 208.980 > 33 34 Bi 0.81311418651610 0.87500000000000 0.44258166583083 208.980 > 33 35 Bi 0.81311418651610 0.37500000000000 0.94258166583083 208.980 > 33 36 Bi 0.81311418651610 0.87500000000000 0.94258166583083 208.980 > 33 37 Bi 0.30615802873374 0.37500000000000 0.06678390299651 208.980 > 37 38 Bi 0.30615802873374 0.87500000000000 0.06678390299651 208.980 > 37 39 Bi 0.30615802873374 0.37500000000000 0.56678390299651 208.980 > 37 40 Bi 0.30615802873374 0.87500000000000 0.56678390299651 208.980 > 37 41 Bi 0.80615802873374 0.37500000000000 0.18321609700349 208.980 > 41 42 Bi 0.80615802873374 0.87500000000000 0.18321609700349 208.980 > 41 43 Bi 0.80615802873374 0.37500000000000 0.68321609700349 208.980 > 41 44 Bi 0.80615802873374 0.87500000000000 0.68321609700349 208.980 > 41 45 Bi 0.19384197126626 0.12500000000000 0.31678390299651 208.980 > 45 46 Bi 0.19384197126626 0.62500000000000 0.31678390299651 208.980 > 45 47 Bi 0.19384197126626 0.12500000000000 0.81678390299651 208.980 > 45 48 Bi 0.19384197126626 0.62500000000000 0.81678390299651 208.980 > 45 49 Bi 0.31311418651610 0.37500000000000 0.30741833416917 208.980 > 49 50 Bi 0.31311418651610 0.87500000000000 0.30741833416917 208.980 > 49 51 Bi 0.31311418651610 0.37500000000000 0.80741833416917 208.980 > 49 52 Bi 0.31311418651610 0.87500000000000 0.80741833416917 208.980 > 49 53 Bi 0.68688581348390 0.12500000000000 0.19258166583083 208.980 > 53 54 Bi 0.68688581348390 0.62500000000000 0.19258166583083 208.980 > 53 55 Bi 0.68688581348390 0.12500000000000 0.69258166583083 208.980 > 53 56 Bi 0.68688581348390 0.62500000000000 0.69258166583083 208.980 > 53 57 Bi 0.18688581348390 0.12500000000000 0.05741833416917 208.980 > 57 58 Bi 0.18688581348390 0.62500000000000 0.05741833416917 208.980 > 57 59 Bi 0.18688581348390 0.12500000000000 0.55741833416917 208.980 > 57 60 Bi 0.18688581348390 0.62500000000000 0.55741833416917 208.980 > 57 61 Bi 0.69384197126626 0.12500000000000 0.43321609700349 208.980 > 61 62 Bi 0.69384197126626 0.62500000000000 0.43321609700349 208.980 > 61 63 Bi 0.69384197126626 0.12500000000000 0.93321609700349 208.980 > 61 64 Bi 0.69384197126626 0.62500000000000 0.93321609700349 208.980 > 61 65 O 0.40671860676397 0.25402830001869 0.05906367646609 15.999 > 65 66 O 0.40671860676397 0.75402830001869 0.05906367646609 15.999 > 65 67 O 0.40671860676397 0.25402830001869 0.55906367646609 15.999 > 65 68 O 0.40671860676397 0.75402830001869 0.55906367646609 15.999 > 65 69 O 0.91272652750430 0.25341844554082 0.43375925031709 15.999 > 69 70 O 0.91272652750430 0.75341844554082 0.43375925031709 15.999 > 69 71 O 0.91272652750430 0.25341844554082 0.93375925031709 15.999 > 69 72 O 0.91272652750430 0.75341844554082 0.93375925031709 15.999 > 69 73 O 0.09328139323603 0.24597169998131 0.30906367646609 15.999 > 73 74 O 0.09328139323603 0.74597169998131 0.30906367646609 15.999 > 73 75 O 0.09328139323603 0.24597169998131 0.80906367646609 15.999 > 73 76 O 0.09328139323603 0.74597169998131 0.80906367646609 15.999 > 73 77 O 0.59328139323603 0.00402830001869 0.44093632353391 15.999 > 77 78 O 0.59328139323603 0.50402830001869 0.44093632353391 15.999 > 77 79 O 0.59328139323603 0.00402830001869 0.94093632353391 15.999 > 77 80 O 0.59328139323603 0.50402830001869 0.94093632353391 15.999 > 77 81 O 0.24712859356502 0.12500000000000 0.18616004160732 15.999 > 81 82 O 0.24712859356502 0.62500000000000 0.18616004160732 15.999 > 81 83 O 0.24712859356502 0.12500000000000 0.68616004160732 15.999 > 81 84 O 0.24712859356502 0.62500000000000 0.68616004160732 15.999 > 81 85 O 0.40671860676397 0.49597169998131 0.05906367646609 15.999 > 85 86 O 0.40671860676397 0.99597169998131 0.05906367646609 15.999 > 85 87 O 0.40671860676397 0.49597169998131 0.55906367646609 15.999 > 85 88 O 0.40671860676397 0.99597169998131 0.55906367646609 15.999 > 85 89 O 0.41272652750430 0.49658155445918 0.31624074968291 15.999 > 89 90 O 0.41272652750430 0.99658155445918 0.31624074968291 15.999 > 89 91 O 0.41272652750430 0.49658155445918 0.81624074968291 15.999 > 89 92 O 0.41272652750430 0.99658155445918 0.81624074968291 15.999 > 89 93 O 0.75287140643498 0.37500000000000 0.31383995839268 15.999 > 93 94 O 0.75287140643498 0.87500000000000 0.31383995839268 15.999 > 93 95 O 0.75287140643498 0.37500000000000 0.81383995839268 15.999 > 93 96 O 0.75287140643498 0.87500000000000 0.81383995839268 15.999 > 93 97 O 0.59328139323603 0.24597169998131 0.44093632353391 15.999 > 97 98 O 0.59328139323603 0.74597169998131 0.44093632353391 15.999 > 97 99 O 0.59328139323603 0.24597169998131 0.94093632353391 15.999 > 97 100 O 0.59328139323603 0.74597169998131 0.94093632353391 15.999 > 97 101 O 0.90671860676397 0.25402830001869 0.19093632353391 15.999 > 101 102 O 0.90671860676397 0.75402830001869 0.19093632353391 15.999 > 101 103 O 0.90671860676397 0.25402830001869 0.69093632353391 15.999 > 101 104 O 0.90671860676397 0.75402830001869 0.69093632353391 15.999 > 101 105 O 0.08727347249570 0.24658155445918 0.06624074968291 15.999 > 105 106 O 0.08727347249570 0.74658155445918 0.06624074968291 15.999 > 105 107 O 0.08727347249570 0.24658155445918 0.56624074968291 15.999 > 105 108 O 0.08727347249570 0.74658155445918 0.56624074968291 15.999 > 105 109 O 0.91272652750430 0.49658155445918 0.43375925031709 15.999 > 109 110 O 0.91272652750430 0.99658155445918 0.43375925031709 15.999 > 109 111 O 0.91272652750430 0.49658155445918 0.93375925031709 15.999 > 109 112 O 0.91272652750430 0.99658155445918 0.93375925031709 15.999 > 109 113 O 0.09328139323603 0.00402830001869 0.30906367646609 15.999 > 113 114 O 0.09328139323603 0.50402830001869 0.30906367646609 15.999 > 113 115 O 0.09328139323603 0.00402830001869 0.80906367646609 15.999 > 113 116 O 0.09328139323603 0.50402830001869 0.80906367646609 15.999 > 113 117 O 0.08727347249570 0.00341844554082 0.06624074968291 15.999 > 117 118 O 0.08727347249570 0.50341844554082 0.06624074968291 15.999 > 117 119 O 0.08727347249570 0.00341844554082 0.56624074968291 15.999 > 117 120 O 0.08727347249570 0.50341844554082 0.56624074968291 15.999 > 117 121 O 0.58727347249570 0.24658155445918 0.18375925031709 15.999 > 121 122 O 0.58727347249570 0.74658155445918 0.18375925031709 15.999 > 121 123 O 0.58727347249570 0.24658155445918 0.68375925031709 15.999 > 121 124 O 0.58727347249570 0.74658155445918 0.68375925031709 15.999 > 121 125 O 0.74712859356502 0.12500000000000 0.06383995839268 15.999 > 125 126 O 0.74712859356502 0.62500000000000 0.06383995839268 15.999 > 125 127 O 0.74712859356502 0.12500000000000 0.56383995839268 15.999 > 125 128 O 0.74712859356502 0.62500000000000 0.56383995839268 15.999 > 125 129 O 0.58727347249570 0.00341844554082 0.18375925031709 15.999 > 129 130 O 0.58727347249570 0.50341844554082 0.18375925031709 15.999 > 129 131 O 0.58727347249570 0.00341844554082 0.68375925031709 15.999 > 129 132 O 0.58727347249570 0.50341844554082 0.68375925031709 15.999 > 129 133 O 0.90671860676397 0.49597169998131 0.19093632353391 15.999 > 133 134 O 0.90671860676397 0.99597169998131 0.19093632353391 15.999 > 133 135 O 0.90671860676397 0.49597169998131 0.69093632353391 15.999 > 133 136 O 0.90671860676397 0.99597169998131 0.69093632353391 15.999 > 133 137 O 0.41272652750430 0.25341844554082 0.31624074968291 15.999 > 137 138 O 0.41272652750430 0.75341844554082 0.31624074968291 15.999 > 137 139 O 0.41272652750430 0.25341844554082 0.81624074968291 15.999 > 137 140 O 0.41272652750430 0.75341844554082 0.81624074968291 15.999 > 137 141 O 0.25287140643498 0.37500000000000 0.43616004160732 15.999 > 141 142 O 0.25287140643498 0.87500000000000 0.43616004160732 15.999 > 141 143 O 0.25287140643498 0.37500000000000 0.93616004160732 15.999 > 141 144 O 0.25287140643498 0.87500000000000 0.93616004160732 15.999 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.2470475 0.0000000 0.0000000 0.0000000 4.6285211 0.0000000 0.0000000 0.0000000 5.3939075 -------------------------- Born effective charges -------------------------- 1 Sr 2.8200478 0.0000000 -0.0346399 0.0000000 2.5712981 -0.0000000 -0.0474241 0.0000000 2.4827941 2 Sr 2.8200478 0.0000000 0.0346399 0.0000000 2.5712981 -0.0000000 0.0474241 0.0000000 2.4827941 3 Sr 2.8200478 0.0000000 -0.0346399 0.0000000 2.5712981 -0.0000000 -0.0474241 0.0000000 2.4827941 4 Sr 2.8200478 0.0000000 0.0346399 0.0000000 2.5712981 -0.0000000 0.0474241 0.0000000 2.4827941 5 Sr 2.6428752 0.0000000 -0.0560887 0.0000000 2.7931700 -0.0000000 -0.0579722 0.0000000 2.3845976 6 Sr 2.6428752 0.0000000 0.0560887 0.0000000 2.7931700 -0.0000000 0.0579722 0.0000000 2.3845976 7 Sr 2.6428752 0.0000000 0.0560887 0.0000000 2.7931700 -0.0000000 0.0579722 0.0000000 2.3845976 8 Sr 2.6428752 0.0000000 -0.0560887 0.0000000 2.7931700 -0.0000000 -0.0579722 0.0000000 2.3845976 9 Bi 2.5044477 0.0000000 0.3417804 0.0000000 3.1715339 -0.0000000 0.7836912 0.0000000 2.4131485 10 Bi 2.5176679 0.0000000 0.3199199 0.0000000 3.1525553 -0.0000000 0.7569912 0.0000000 2.5384181 11 Bi 2.5176679 0.0000000 -0.3199199 0.0000000 3.1525553 -0.0000000 -0.7569912 0.0000000 2.5384181 12 Bi 2.5176679 0.0000000 -0.3199199 0.0000000 3.1525553 -0.0000000 -0.7569912 0.0000000 2.5384181 13 Bi 2.5044477 0.0000000 -0.3417804 0.0000000 3.1715339 -0.0000000 -0.7836912 0.0000000 2.4131485 14 Bi 2.5044477 0.0000000 -0.3417804 0.0000000 3.1715339 -0.0000000 -0.7836912 0.0000000 2.4131485 15 Bi 2.5044477 0.0000000 0.3417804 0.0000000 3.1715339 -0.0000000 0.7836912 0.0000000 2.4131485 16 Bi 2.5176679 0.0000000 0.3199199 0.0000000 3.1525553 -0.0000000 0.7569912 0.0000000 2.5384181 17 O -2.2715760 0.3582726 0.1048077 0.8670843 -2.6064232 -0.1573264 -0.0814153 0.1896216 -1.2892002 18 O -2.2254110 0.3844901 0.1184470 0.8796081 -2.6136538 -0.1734833 -0.0508452 0.1712102 -1.3067703 19 O -2.2715760 0.3582726 -0.1048077 0.8670843 -2.6064232 0.1573264 0.0814153 -0.1896216 -1.2892002 20 O -2.2715760 -0.3582726 0.1048077 -0.8670843 -2.6064232 0.1573264 -0.0814153 -0.1896216 -1.2892002 21 O -1.4910647 0.0000000 -0.0208905 0.0000000 -1.2484034 -0.0000000 -0.1061427 0.0000000 -4.6270175 22 O -2.2715760 -0.3582726 0.1048077 -0.8670843 -2.6064232 0.1573264 -0.0814153 -0.1896216 -1.2892002 23 O -2.2254110 -0.3844901 -0.1184470 -0.8796081 -2.6136538 -0.1734833 0.0508452 0.1712102 -1.3067703 24 O -1.4910647 0.0000000 -0.0208905 0.0000000 -1.2484034 -0.0000000 -0.1061427 0.0000000 -4.6270175 25 O -2.2715760 0.3582726 0.1048077 0.8670843 -2.6064232 -0.1573264 -0.0814153 0.1896216 -1.2892002 26 O -2.2715760 0.3582726 -0.1048077 0.8670843 -2.6064232 0.1573264 0.0814153 -0.1896216 -1.2892002 27 O -2.2254110 0.3844901 0.1184470 0.8796081 -2.6136538 -0.1734833 -0.0508452 0.1712102 -1.3067703 28 O -2.2254110 -0.3844901 0.1184470 -0.8796081 -2.6136538 0.1734833 -0.0508452 -0.1712102 -1.3067703 29 O -2.2715760 -0.3582726 -0.1048077 -0.8670843 -2.6064232 -0.1573264 0.0814153 0.1896216 -1.2892002 30 O -2.2254110 -0.3844901 0.1184470 -0.8796081 -2.6136538 0.1734833 -0.0508452 -0.1712102 -1.3067703 31 O -2.2254110 0.3844901 -0.1184470 0.8796081 -2.6136538 0.1734833 0.0508452 -0.1712102 -1.3067703 32 O -1.4910647 0.0000000 0.0208905 0.0000000 -1.2484034 -0.0000000 0.1061427 0.0000000 -4.6270175 33 O -2.2254110 -0.3844901 -0.1184470 -0.8796081 -2.6136538 -0.1734833 0.0508452 0.1712102 -1.3067703 34 O -2.2715760 -0.3582726 -0.1048077 -0.8670843 -2.6064232 -0.1573264 0.0814153 0.1896216 -1.2892002 35 O -2.2254110 0.3844901 -0.1184470 0.8796081 -2.6136538 0.1734833 0.0508452 -0.1712102 -1.3067703 36 O -1.4910647 0.0000000 0.0208905 0.0000000 -1.2484034 -0.0000000 0.1061427 0.0000000 -4.6270175 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000004 (yzy) -0.00000004 (yzy) -0.00000004 (yyz) 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 ... [ 4 8 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.47, Number of G-points: 307, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 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 0.987 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.183 ( 0.000 0.000 0.000) 0.000 1.398 ( 0.000 0.000 0.000) 0.000 1.478 ( 0.000 0.000 0.000) 0.000 1.484 ( 0.000 0.000 0.000) 0.000 1.514 ( 0.000 0.000 0.000) 0.000 1.777 ( 0.000 0.000 0.000) 0.000 1.861 ( 0.000 0.000 0.000) 0.000 1.926 ( 0.000 0.000 0.000) 0.000 1.942 ( 0.000 0.000 0.000) 0.000 2.008 ( 0.000 0.000 0.000) 0.000 2.012 ( 0.000 0.000 0.000) 0.000 2.044 ( 0.000 0.000 0.000) 0.000 2.322 ( 0.000 0.000 0.000) 0.000 2.457 ( 0.000 0.000 0.000) 0.000 2.566 ( 0.000 0.000 0.000) 0.000 2.579 ( 0.000 0.000 0.000) 0.000 2.584 ( 0.000 0.000 0.000) 0.000 2.716 ( 0.000 0.000 0.000) 0.000 2.833 ( 0.000 0.000 0.000) 0.000 2.932 ( 0.000 0.000 0.000) 0.000 3.298 ( 0.000 0.000 0.000) 0.000 3.422 ( 0.000 0.000 0.000) 0.000 3.498 ( 0.000 0.000 0.000) 0.000 3.498 ( 0.000 0.000 0.000) 0.000 3.655 ( 0.000 0.000 0.000) 0.000 3.665 ( 0.000 0.000 0.000) 0.000 3.737 ( 0.000 0.000 0.000) 0.000 3.741 ( 0.000 0.000 0.000) 0.000 3.758 ( 0.000 0.000 0.000) 0.000 3.844 ( 0.000 0.000 0.000) 0.000 3.910 ( 0.000 0.000 0.000) 0.000 3.954 ( 0.000 0.000 0.000) 0.000 4.065 ( 0.000 0.000 0.000) 0.000 4.124 ( 0.000 0.000 0.000) 0.000 4.153 ( 0.000 0.000 0.000) 0.000 4.259 ( 0.000 0.000 0.000) 0.000 4.469 ( 0.000 0.000 0.000) 0.000 4.479 ( 0.000 0.000 0.000) 0.000 4.604 ( 0.000 0.000 0.000) 0.000 4.802 ( 0.000 0.000 0.000) 0.000 4.947 ( 0.000 0.000 0.000) 0.000 5.041 ( 0.000 0.000 0.000) 0.000 5.100 ( 0.000 0.000 0.000) 0.000 5.174 ( 0.000 0.000 0.000) 0.000 5.238 ( 0.000 0.000 0.000) 0.000 5.305 ( 0.000 0.000 0.000) 0.000 5.369 ( 0.000 0.000 0.000) 0.000 5.425 ( 0.000 0.000 0.000) 0.000 5.468 ( 0.000 0.000 0.000) 0.000 5.551 ( 0.000 0.000 0.000) 0.000 5.697 ( 0.000 0.000 0.000) 0.000 6.060 ( 0.000 0.000 0.000) 0.000 6.069 ( 0.000 0.000 0.000) 0.000 6.500 ( 0.000 0.000 0.000) 0.000 6.502 ( 0.000 0.000 0.000) 0.000 6.642 ( 0.000 0.000 0.000) 0.000 6.663 ( 0.000 0.000 0.000) 0.000 7.395 ( 0.000 0.000 0.000) 0.000 7.401 ( 0.000 0.000 0.000) 0.000 7.444 ( 0.000 0.000 0.000) 0.000 7.498 ( 0.000 0.000 0.000) 0.000 7.510 ( 0.000 0.000 0.000) 0.000 7.531 ( 0.000 0.000 0.000) 0.000 7.870 ( 0.000 0.000 0.000) 0.000 7.965 ( 0.000 0.000 0.000) 0.000 8.078 ( 0.000 0.000 0.000) 0.000 8.119 ( 0.000 0.000 0.000) 0.000 8.130 ( 0.000 0.000 0.000) 0.000 8.206 ( 0.000 0.000 0.000) 0.000 8.441 ( 0.000 0.000 0.000) 0.000 8.775 ( 0.000 0.000 0.000) 0.000 9.173 ( 0.000 0.000 0.000) 0.000 9.329 ( 0.000 0.000 0.000) 0.000 9.459 ( 0.000 0.000 0.000) 0.000 9.483 ( 0.000 0.000 0.000) 0.000 9.632 ( 0.000 0.000 0.000) 0.000 10.397 ( 0.000 0.000 0.000) 0.000 10.563 ( 0.000 0.000 0.000) 0.000 10.572 ( 0.000 0.000 0.000) 0.000 10.789 ( 0.000 0.000 0.000) 0.000 10.925 ( 0.000 0.000 0.000) 0.000 11.223 ( 0.000 0.000 0.000) 0.000 11.469 ( 0.000 0.000 0.000) 0.000 15.455 ( 0.000 0.000 0.000) 0.000 15.635 ( 0.000 0.000 0.000) 0.000 15.868 ( 0.000 0.000 0.000) 0.000 15.869 ( 0.000 0.000 0.000) 0.000 16.085 ( 0.000 0.000 0.000) 0.000 16.095 ( 0.000 0.000 0.000) 0.000 16.107 ( 0.000 0.000 0.000) 0.000 16.131 ( 0.000 0.000 0.000) 0.000 16.208 ( 0.000 0.000 0.000) 0.000 16.270 ( 0.000 0.000 0.000) 0.000 16.291 ( 0.000 0.000 0.000) 0.000 16.398 ( 0.000 0.000 0.000) 0.000 18.180 ( 0.000 0.000 0.000) 0.000 18.196 ( 0.000 0.000 0.000) 0.000 18.336 ( 0.000 0.000 0.000) 0.000 18.741 ( 0.000 0.000 0.000) 0.000 18.751 ( 0.000 0.000 0.000) 0.000 19.114 ( 0.000 0.000 0.000) 0.000 19.188 ( 0.000 0.000 0.000) 0.000 19.558 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.318 ( 17.881 0.000 0.000) 17.881 0.376 ( 21.228 0.000 0.000) 21.228 0.522 ( 28.602 0.000 0.000) 28.602 0.877 ( -11.561 0.000 0.000) 11.561 1.097 ( -19.639 0.000 0.000) 19.639 1.154 ( -0.561 0.000 0.000) 0.561 1.171 ( -0.567 0.000 0.000) 0.567 1.344 ( -14.256 0.000 0.000) 14.256 1.588 ( 6.610 0.000 0.000) 6.610 1.715 ( 11.433 0.000 0.000) 11.433 1.790 ( -0.864 0.000 0.000) 0.864 1.907 ( 1.290 0.000 0.000) 1.290 1.913 ( -1.399 0.000 0.000) 1.399 1.978 ( -1.600 0.000 0.000) 1.600 1.979 ( -3.409 0.000 0.000) 3.409 2.022 ( 13.419 0.000 0.000) 13.419 2.029 ( -1.660 0.000 0.000) 1.660 2.361 ( 3.974 0.000 0.000) 3.974 2.473 ( 0.285 0.000 0.000) 0.285 2.538 ( -4.139 0.000 0.000) 4.139 2.595 ( 2.656 0.000 0.000) 2.656 2.626 ( 4.212 0.000 0.000) 4.212 2.727 ( 0.354 0.000 0.000) 0.354 2.752 ( -8.938 0.000 0.000) 8.938 2.921 ( -0.597 0.000 0.000) 0.597 3.140 ( -16.622 0.000 0.000) 16.622 3.320 ( 2.349 0.000 0.000) 2.349 3.408 ( -1.537 0.000 0.000) 1.537 3.626 ( -2.882 0.000 0.000) 2.882 3.631 ( -2.926 0.000 0.000) 2.926 3.741 ( 1.228 0.000 0.000) 1.228 3.744 ( 0.645 0.000 0.000) 0.645 3.779 ( 1.595 0.000 0.000) 1.595 3.834 ( -1.218 0.000 0.000) 1.218 3.874 ( 17.431 0.000 0.000) 17.431 3.934 ( 2.190 0.000 0.000) 2.190 3.963 ( 0.750 0.000 0.000) 0.750 4.066 ( -0.025 0.000 0.000) 0.025 4.147 ( 3.337 0.000 0.000) 3.337 4.174 ( 2.089 0.000 0.000) 2.089 4.247 ( -1.346 0.000 0.000) 1.346 4.472 ( -0.629 0.000 0.000) 0.629 4.477 ( -0.847 0.000 0.000) 0.847 4.516 ( -9.379 0.000 0.000) 9.379 4.973 ( 2.358 0.000 0.000) 2.358 5.065 ( -2.981 0.000 0.000) 2.981 5.083 ( 4.449 0.000 0.000) 4.449 5.180 ( 0.207 0.000 0.000) 0.207 5.209 ( -2.374 0.000 0.000) 2.374 5.266 ( -3.818 0.000 0.000) 3.818 5.323 ( 1.940 0.000 0.000) 1.940 5.384 ( 1.384 0.000 0.000) 1.384 5.410 ( -1.351 0.000 0.000) 1.351 5.466 ( -1.680 0.000 0.000) 1.680 5.586 ( 3.346 0.000 0.000) 3.346 5.685 ( -1.406 0.000 0.000) 1.406 6.062 ( 0.228 0.000 0.000) 0.228 6.069 ( -0.023 0.000 0.000) 0.023 6.501 ( 0.162 0.000 0.000) 0.162 6.503 ( 0.076 0.000 0.000) 0.076 6.645 ( 0.311 0.000 0.000) 0.311 6.660 ( -0.330 0.000 0.000) 0.330 7.395 ( 0.041 0.000 0.000) 0.041 7.399 ( -0.146 0.000 0.000) 0.146 7.448 ( 0.043 0.000 0.000) 0.043 7.472 ( -1.480 0.000 0.000) 1.480 7.535 ( 1.244 0.000 0.000) 1.244 7.538 ( 0.672 0.000 0.000) 0.672 7.884 ( 1.504 0.000 0.000) 1.504 7.950 ( -1.530 0.000 0.000) 1.530 8.086 ( 0.909 0.000 0.000) 0.909 8.123 ( -0.773 0.000 0.000) 0.773 8.174 ( 5.649 0.000 0.000) 5.649 8.239 ( 3.161 0.000 0.000) 3.161 8.693 ( -7.275 0.000 0.000) 7.275 8.696 ( -7.444 0.000 0.000) 7.444 9.233 ( 5.163 0.000 0.000) 5.163 9.335 ( -0.004 0.000 0.000) 0.004 9.504 ( 2.275 0.000 0.000) 2.275 9.608 ( -2.511 0.000 0.000) 2.511 10.389 ( 2.793 0.000 0.000) 2.793 10.539 ( -3.734 0.000 0.000) 3.734 10.596 ( 3.454 0.000 0.000) 3.454 10.730 ( -3.990 0.000 0.000) 3.990 11.006 ( 6.266 0.000 0.000) 6.266 11.191 ( -3.527 0.000 0.000) 3.527 11.482 ( 1.551 0.000 0.000) 1.551 11.563 ( -1.814 0.000 0.000) 1.814 15.477 ( 2.387 0.000 0.000) 2.387 15.602 ( -3.376 0.000 0.000) 3.376 15.867 ( -0.071 0.000 0.000) 0.071 15.868 ( -0.099 0.000 0.000) 0.099 16.087 ( 0.245 0.000 0.000) 0.245 16.095 ( -0.098 0.000 0.000) 0.098 16.110 ( 0.373 0.000 0.000) 0.373 16.127 ( -0.409 0.000 0.000) 0.409 16.242 ( 3.423 0.000 0.000) 3.423 16.274 ( 0.472 0.000 0.000) 0.472 16.288 ( -0.341 0.000 0.000) 0.341 16.375 ( -2.520 0.000 0.000) 2.520 18.182 ( 0.237 0.000 0.000) 0.237 18.194 ( -0.271 0.000 0.000) 0.271 18.742 ( 0.119 0.000 0.000) 0.119 18.748 ( -0.163 0.000 0.000) 0.163 19.125 ( 1.113 0.000 0.000) 1.113 19.177 ( -1.228 0.000 0.000) 1.228 19.568 ( 1.066 0.000 0.000) 1.066 19.611 ( -0.899 0.000 0.000) 0.899 ======================= Grid point 2 (3/60) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( -16.402 0.000 0.000) 16.402 0.622 ( 16.402 0.000 0.000) 16.402 0.744 ( -20.541 0.000 0.000) 20.541 0.744 ( 20.541 0.000 0.000) 20.541 0.984 ( -22.693 0.000 0.000) 22.693 0.984 ( 22.693 0.000 0.000) 22.693 1.171 ( -0.860 0.000 0.000) 0.860 1.171 ( 0.860 0.000 0.000) 0.860 1.712 ( -6.796 0.000 0.000) 6.796 1.712 ( 6.796 0.000 0.000) 6.796 1.861 ( -5.664 0.000 0.000) 5.664 1.861 ( 5.664 0.000 0.000) 5.664 1.923 ( -1.689 0.000 0.000) 1.689 1.923 ( 1.689 0.000 0.000) 1.689 1.991 ( -2.245 0.000 0.000) 2.245 1.991 ( 2.245 0.000 0.000) 2.245 2.332 ( -17.395 0.000 0.000) 17.395 2.332 ( 17.395 0.000 0.000) 17.395 2.449 ( -5.548 0.000 0.000) 5.548 2.449 ( 5.548 0.000 0.000) 5.548 2.634 ( -2.168 0.000 0.000) 2.168 2.634 ( 2.168 0.000 0.000) 2.168 2.701 ( -3.437 0.000 0.000) 3.437 2.701 ( 3.437 0.000 0.000) 3.437 2.952 ( -5.328 0.000 0.000) 5.328 2.952 ( 5.328 0.000 0.000) 5.328 3.369 ( -2.800 0.000 0.000) 2.800 3.369 ( 2.800 0.000 0.000) 2.800 3.598 ( -0.164 0.000 0.000) 0.164 3.598 ( 0.164 0.000 0.000) 0.164 3.751 ( -0.055 0.000 0.000) 0.055 3.751 ( 0.055 0.000 0.000) 0.055 3.807 ( -1.628 0.000 0.000) 1.628 3.807 ( 1.628 0.000 0.000) 1.628 3.965 ( -0.898 0.000 0.000) 0.898 3.965 ( 0.898 0.000 0.000) 0.898 4.050 ( -2.963 0.000 0.000) 2.963 4.050 ( 2.963 0.000 0.000) 2.963 4.214 ( -2.263 0.000 0.000) 2.263 4.214 ( 2.263 0.000 0.000) 2.263 4.304 ( -13.407 0.000 0.000) 13.407 4.304 ( 13.407 0.000 0.000) 13.407 4.466 ( -0.168 0.000 0.000) 0.168 4.466 ( 0.168 0.000 0.000) 0.168 5.016 ( -2.500 0.000 0.000) 2.500 5.016 ( 2.500 0.000 0.000) 2.500 5.178 ( -5.779 0.000 0.000) 5.779 5.178 ( 5.779 0.000 0.000) 5.779 5.183 ( -0.489 0.000 0.000) 0.489 5.183 ( 0.489 0.000 0.000) 0.489 5.365 ( -2.521 0.000 0.000) 2.521 5.365 ( 2.521 0.000 0.000) 2.521 5.428 ( -2.372 0.000 0.000) 2.372 5.428 ( 2.372 0.000 0.000) 2.372 5.646 ( -3.025 0.000 0.000) 3.025 5.646 ( 3.025 0.000 0.000) 3.025 6.067 ( -0.273 0.000 0.000) 0.273 6.067 ( 0.273 0.000 0.000) 0.273 6.504 ( -0.040 0.000 0.000) 0.040 6.504 ( 0.040 0.000 0.000) 0.040 6.652 ( -0.454 0.000 0.000) 0.454 6.652 ( 0.454 0.000 0.000) 0.454 7.397 ( -0.122 0.000 0.000) 0.122 7.397 ( 0.122 0.000 0.000) 0.122 7.453 ( -0.625 0.000 0.000) 0.625 7.453 ( 0.625 0.000 0.000) 0.625 7.546 ( -0.019 0.000 0.000) 0.019 7.546 ( 0.019 0.000 0.000) 0.019 7.917 ( -2.094 0.000 0.000) 2.094 7.917 ( 2.094 0.000 0.000) 2.094 8.106 ( -1.149 0.000 0.000) 1.149 8.106 ( 1.149 0.000 0.000) 1.149 8.265 ( -2.298 0.000 0.000) 2.298 8.265 ( 2.298 0.000 0.000) 2.298 8.606 ( -0.047 0.000 0.000) 0.047 8.606 ( 0.047 0.000 0.000) 0.047 9.310 ( -3.033 0.000 0.000) 3.033 9.310 ( 3.033 0.000 0.000) 3.033 9.555 ( -3.234 0.000 0.000) 3.234 9.555 ( 3.234 0.000 0.000) 3.234 10.458 ( -4.764 0.000 0.000) 4.764 10.458 ( 4.764 0.000 0.000) 4.764 10.665 ( -3.820 0.000 0.000) 3.820 10.665 ( 3.820 0.000 0.000) 3.820 11.110 ( -5.401 0.000 0.000) 5.401 11.110 ( 5.401 0.000 0.000) 5.401 11.521 ( -2.641 0.000 0.000) 2.641 11.521 ( 2.641 0.000 0.000) 2.641 15.534 ( -3.902 0.000 0.000) 3.902 15.534 ( 3.902 0.000 0.000) 3.902 15.867 ( -0.017 0.000 0.000) 0.017 15.867 ( 0.017 0.000 0.000) 0.017 16.092 ( -0.240 0.000 0.000) 0.240 16.092 ( 0.240 0.000 0.000) 0.240 16.119 ( -0.548 0.000 0.000) 0.548 16.119 ( 0.548 0.000 0.000) 0.548 16.280 ( -0.586 0.000 0.000) 0.586 16.280 ( 0.586 0.000 0.000) 0.586 16.315 ( -4.014 0.000 0.000) 4.014 16.315 ( 4.014 0.000 0.000) 4.014 18.188 ( -0.360 0.000 0.000) 0.360 18.188 ( 0.360 0.000 0.000) 0.360 18.745 ( -0.195 0.000 0.000) 0.195 18.745 ( 0.195 0.000 0.000) 0.195 19.150 ( -1.633 0.000 0.000) 1.633 19.150 ( 1.633 0.000 0.000) 1.633 19.591 ( -1.371 0.000 0.000) 1.371 19.591 ( 1.371 0.000 0.000) 1.371 ======================= Grid point 5 (4/60) ======================= q-point: ( 0.00 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( 0.000 17.102 0.000) 17.102 0.444 ( 0.000 21.734 0.000) 21.734 0.897 ( 0.000 40.631 0.000) 40.631 1.055 ( 0.000 6.256 0.000) 6.256 1.132 ( 0.000 -11.659 0.000) 11.659 1.169 ( 0.000 0.941 0.000) 0.941 1.187 ( 0.000 0.406 0.000) 0.406 1.413 ( 0.000 -7.750 0.000) 7.750 1.592 ( 0.000 3.895 0.000) 3.895 1.666 ( 0.000 -5.471 0.000) 5.471 1.810 ( 0.000 16.420 0.000) 16.420 1.936 ( 0.000 10.137 0.000) 10.137 1.990 ( 0.000 3.547 0.000) 3.547 2.019 ( 0.000 2.243 0.000) 2.243 2.023 ( 0.000 -1.852 0.000) 1.852 2.064 ( 0.000 5.623 0.000) 5.623 2.067 ( 0.000 9.049 0.000) 9.049 2.317 ( 0.000 -0.310 0.000) 0.310 2.421 ( 0.000 -8.300 0.000) 8.300 2.462 ( 0.000 -4.906 0.000) 4.906 2.539 ( 0.000 -4.492 0.000) 4.492 2.672 ( 0.000 3.208 0.000) 3.208 2.753 ( 0.000 3.687 0.000) 3.687 2.967 ( 0.000 0.369 0.000) 0.369 2.979 ( 0.000 4.330 0.000) 4.330 3.237 ( 0.000 -5.969 0.000) 5.969 3.353 ( 0.000 -6.344 0.000) 6.344 3.385 ( 0.000 -8.537 0.000) 8.537 3.491 ( 0.000 -1.527 0.000) 1.527 3.593 ( 0.000 -6.945 0.000) 6.945 3.633 ( 0.000 -3.022 0.000) 3.022 3.732 ( 0.000 1.040 0.000) 1.040 3.737 ( 0.000 0.550 0.000) 0.550 3.774 ( 0.000 -5.952 0.000) 5.952 3.801 ( 0.000 4.114 0.000) 4.114 3.944 ( 0.000 1.260 0.000) 1.260 3.949 ( 0.000 2.420 0.000) 2.420 4.026 ( 0.000 -7.718 0.000) 7.718 4.151 ( 0.000 5.253 0.000) 5.253 4.202 ( 0.000 2.792 0.000) 2.792 4.359 ( 0.000 9.284 0.000) 9.284 4.506 ( 0.000 2.887 0.000) 2.887 4.509 ( 0.000 2.697 0.000) 2.697 4.774 ( 0.000 -2.186 0.000) 2.186 4.823 ( 0.000 16.757 0.000) 16.757 4.849 ( 0.000 -11.299 0.000) 11.299 5.068 ( 0.000 5.806 0.000) 5.806 5.158 ( 0.000 4.693 0.000) 4.693 5.283 ( 0.000 -1.446 0.000) 1.446 5.337 ( 0.000 6.169 0.000) 6.169 5.343 ( 0.000 -1.510 0.000) 1.510 5.424 ( 0.000 2.634 0.000) 2.634 5.444 ( 0.000 -2.211 0.000) 2.211 5.593 ( 0.000 11.972 0.000) 11.972 5.667 ( 0.000 9.516 0.000) 9.516 5.742 ( 0.000 4.571 0.000) 4.571 6.181 ( 0.000 10.464 0.000) 10.464 6.574 ( 0.000 7.021 0.000) 7.021 6.687 ( 0.000 4.354 0.000) 4.354 6.706 ( 0.000 4.113 0.000) 4.113 6.734 ( 0.000 20.516 0.000) 20.516 7.178 ( 0.000 -1.252 0.000) 1.252 7.361 ( 0.000 -2.704 0.000) 2.704 7.374 ( 0.000 -2.336 0.000) 2.336 7.458 ( 0.000 0.774 0.000) 0.774 7.506 ( 0.000 -0.352 0.000) 0.352 7.508 ( 0.000 0.649 0.000) 0.649 7.529 ( 0.000 -0.221 0.000) 0.221 7.910 ( 0.000 3.826 0.000) 3.826 8.001 ( 0.000 3.423 0.000) 3.423 8.115 ( 0.000 -0.424 0.000) 0.424 8.149 ( 0.000 4.577 0.000) 4.577 8.186 ( 0.000 5.226 0.000) 5.226 8.204 ( 0.000 -0.283 0.000) 0.283 8.428 ( 0.000 -1.319 0.000) 1.319 8.727 ( 0.000 -4.668 0.000) 4.668 9.140 ( 0.000 -3.371 0.000) 3.371 9.333 ( 0.000 0.448 0.000) 0.448 9.466 ( 0.000 0.802 0.000) 0.802 9.477 ( 0.000 -0.515 0.000) 0.515 9.586 ( 0.000 -4.620 0.000) 4.620 10.362 ( 0.000 -3.059 0.000) 3.059 10.499 ( 0.000 -6.292 0.000) 6.292 10.529 ( 0.000 -3.557 0.000) 3.557 10.703 ( 0.000 -7.786 0.000) 7.786 10.752 ( 0.000 -18.370 0.000) 18.370 11.168 ( 0.000 -5.435 0.000) 5.435 11.292 ( 0.000 -13.294 0.000) 13.294 15.860 ( 0.000 19.791 0.000) 19.791 15.863 ( 0.000 -0.479 0.000) 0.479 15.864 ( 0.000 -0.364 0.000) 0.364 16.007 ( 0.000 -3.821 0.000) 3.821 16.015 ( 0.000 -3.016 0.000) 3.016 16.228 ( 0.000 7.017 0.000) 7.017 16.239 ( 0.000 7.050 0.000) 7.050 16.308 ( 0.000 3.696 0.000) 3.696 16.325 ( 0.000 3.514 0.000) 3.514 16.470 ( 0.000 23.721 0.000) 23.721 16.543 ( 0.000 13.822 0.000) 13.822 18.192 ( 0.000 1.110 0.000) 1.110 18.207 ( 0.000 1.023 0.000) 1.023 18.349 ( 0.000 1.205 0.000) 1.205 18.607 ( 0.000 -4.234 0.000) 4.234 18.702 ( 0.000 -3.662 0.000) 3.662 18.713 ( 0.000 -3.669 0.000) 3.669 19.034 ( 0.000 -14.359 0.000) 14.359 19.068 ( 0.000 -4.533 0.000) 4.533 19.535 ( 0.000 -2.780 0.000) 2.780 ======================= Grid point 6 (5/60) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 11.586 12.468 0.000) 17.020 0.499 ( 7.992 15.545 0.000) 17.479 0.940 ( -11.273 5.825 0.000) 12.689 0.982 ( -13.879 -5.694 0.000) 15.002 1.064 ( 15.429 33.733 0.000) 37.094 1.173 ( 0.061 1.005 0.000) 1.007 1.180 ( 0.126 1.297 0.000) 1.303 1.488 ( 6.493 -7.074 0.000) 9.602 1.567 ( -5.951 8.704 0.000) 10.543 1.689 ( -0.353 -2.496 0.000) 2.521 1.787 ( 1.113 8.218 0.000) 8.293 1.956 ( -3.437 1.126 0.000) 3.616 1.962 ( -1.377 0.322 0.000) 1.415 2.016 ( -1.593 -0.860 0.000) 1.811 2.028 ( 2.095 7.632 0.000) 7.914 2.045 ( -1.513 6.349 0.000) 6.527 2.130 ( 10.323 9.707 0.000) 14.170 2.343 ( 2.529 -1.628 0.000) 3.008 2.429 ( 0.422 -7.241 0.000) 7.253 2.487 ( 2.349 -1.276 0.000) 2.673 2.583 ( 4.754 -4.100 0.000) 6.278 2.654 ( -1.881 2.313 0.000) 2.981 2.744 ( -1.698 1.675 0.000) 2.385 2.797 ( -15.080 2.290 0.000) 15.253 2.979 ( 0.657 5.169 0.000) 5.211 3.175 ( -11.548 1.503 0.000) 11.645 3.260 ( 2.374 -5.925 0.000) 6.383 3.343 ( -1.422 -6.309 0.000) 6.467 3.593 ( -0.266 -4.828 0.000) 4.835 3.603 ( 0.684 -4.857 0.000) 4.905 3.695 ( -0.843 -0.564 0.000) 1.014 3.706 ( -2.048 -1.460 0.000) 2.515 3.727 ( 5.406 -3.769 0.000) 6.591 3.773 ( -0.057 -4.935 0.000) 4.936 3.833 ( 5.661 -0.311 0.000) 5.670 3.965 ( 1.431 1.420 0.000) 2.016 3.967 ( 1.186 1.665 0.000) 2.044 4.009 ( -1.920 -7.048 0.000) 7.305 4.173 ( 2.190 3.947 0.000) 4.514 4.208 ( 0.930 3.354 0.000) 3.481 4.373 ( 2.971 10.690 0.000) 11.096 4.502 ( -0.720 2.944 0.000) 3.030 4.516 ( 0.497 3.542 0.000) 3.577 4.697 ( -9.261 9.064 0.000) 12.959 4.867 ( 6.440 -8.257 0.000) 10.472 4.920 ( 3.161 -4.984 0.000) 5.902 5.069 ( 0.116 6.011 0.000) 6.012 5.130 ( -2.613 4.495 0.000) 5.199 5.306 ( 2.067 -0.868 0.000) 2.242 5.327 ( 0.530 3.909 0.000) 3.945 5.368 ( 0.615 -1.070 0.000) 1.235 5.421 ( -2.388 -1.122 0.000) 2.639 5.433 ( 1.637 6.168 0.000) 6.382 5.560 ( -3.488 12.300 0.000) 12.785 5.681 ( 1.462 8.349 0.000) 8.476 5.733 ( -0.964 4.875 0.000) 4.969 6.195 ( 1.646 11.131 0.000) 11.252 6.415 ( -13.850 11.986 0.000) 18.316 6.690 ( 0.321 4.441 0.000) 4.452 6.703 ( -0.308 4.307 0.000) 4.317 6.745 ( 1.217 21.024 0.000) 21.059 6.869 ( -10.844 26.054 0.000) 28.220 7.363 ( 0.167 -2.650 0.000) 2.656 7.372 ( -0.241 -2.375 0.000) 2.387 7.459 ( -0.096 0.622 0.000) 0.630 7.478 ( -1.352 0.322 0.000) 1.389 7.534 ( 0.791 -0.347 0.000) 0.864 7.535 ( 1.163 -0.009 0.000) 1.163 7.921 ( 1.247 3.506 0.000) 3.721 7.985 ( -1.682 3.213 0.000) 3.627 8.144 ( 0.722 5.281 0.000) 5.331 8.165 ( 3.985 -0.117 0.000) 3.987 8.182 ( 0.769 4.830 0.000) 4.891 8.232 ( 3.038 -0.589 0.000) 3.095 8.594 ( -0.112 -8.855 0.000) 8.856 8.649 ( -6.980 -4.178 0.000) 8.135 9.194 ( 4.787 -3.864 0.000) 6.152 9.296 ( -0.673 -3.266 0.000) 3.335 9.488 ( 1.681 -1.506 0.000) 2.257 9.567 ( -1.956 -4.084 0.000) 4.528 10.151 ( 44.317 -38.378 0.000) 58.625 10.401 ( 6.277 -9.352 0.000) 11.263 10.501 ( -3.287 -3.178 0.000) 4.572 10.531 ( 3.439 -6.345 0.000) 7.217 10.650 ( -3.352 -8.259 0.000) 8.913 10.794 ( 1.400 -22.010 0.000) 22.055 11.162 ( -0.181 -5.600 0.000) 5.603 11.263 ( -3.296 -13.834 0.000) 14.221 15.862 ( -0.055 -0.443 0.000) 0.446 15.863 ( -0.085 -0.361 0.000) 0.371 15.915 ( 6.675 23.503 0.000) 24.432 16.008 ( 0.020 -3.800 0.000) 3.800 16.017 ( 0.368 -1.912 0.000) 1.948 16.229 ( 0.026 7.006 0.000) 7.006 16.239 ( 0.012 7.224 0.000) 7.224 16.311 ( 0.314 3.660 0.000) 3.673 16.321 ( -0.536 3.723 0.000) 3.762 16.493 ( -7.386 15.135 0.000) 16.841 16.497 ( 3.059 24.123 0.000) 24.316 17.078 ( -61.104 59.132 0.000) 85.031 18.195 ( 0.233 1.163 0.000) 1.186 18.205 ( -0.228 1.065 0.000) 1.089 18.703 ( 0.067 -3.724 0.000) 3.725 18.708 ( -0.153 -3.860 0.000) 3.863 18.983 ( 2.768 -14.302 0.000) 14.568 19.028 ( -0.688 -14.019 0.000) 14.036 19.351 ( 16.880 -13.185 0.000) 21.420 19.532 ( -0.551 -3.741 0.000) 3.782 ======================= Grid point 7 (6/60) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( -5.093 6.343 0.000) 8.135 0.701 ( 5.093 6.343 0.000) 8.135 0.722 ( -6.066 4.383 0.000) 7.484 0.722 ( 6.066 4.383 0.000) 7.484 1.173 ( -0.123 1.494 0.000) 1.499 1.173 ( 0.123 1.494 0.000) 1.499 1.366 ( -15.754 24.647 0.000) 29.252 1.366 ( 15.754 24.647 0.000) 29.252 1.605 ( -6.485 -5.963 0.000) 8.810 1.605 ( 6.485 -5.963 0.000) 8.810 1.873 ( -5.831 0.387 0.000) 5.844 1.873 ( 5.831 0.387 0.000) 5.844 1.970 ( -2.335 -0.903 0.000) 2.504 1.970 ( 2.335 -0.903 0.000) 2.504 2.034 ( -0.023 7.156 0.000) 7.156 2.034 ( 0.023 7.156 0.000) 7.156 2.358 ( -6.600 -0.461 0.000) 6.616 2.358 ( 6.600 -0.461 0.000) 6.616 2.447 ( -6.084 2.761 0.000) 6.681 2.447 ( 6.084 2.761 0.000) 6.681 2.619 ( -0.329 -1.594 0.000) 1.628 2.619 ( 0.329 -1.594 0.000) 1.628 2.682 ( -5.027 -1.631 0.000) 5.285 2.682 ( 5.027 -1.631 0.000) 5.285 3.028 ( -5.343 5.930 0.000) 7.982 3.028 ( 5.343 5.930 0.000) 7.982 3.307 ( -2.590 -6.083 0.000) 6.612 3.307 ( 2.590 -6.083 0.000) 6.612 3.590 ( -0.537 -1.759 0.000) 1.839 3.590 ( 0.537 -1.759 0.000) 1.839 3.688 ( -0.281 -3.892 0.000) 3.902 3.688 ( 0.281 -3.892 0.000) 3.902 3.769 ( -0.668 -2.728 0.000) 2.809 3.769 ( 0.668 -2.728 0.000) 2.809 3.951 ( -5.161 -6.635 0.000) 8.406 3.951 ( 5.161 -6.635 0.000) 8.406 3.977 ( -0.011 1.048 0.000) 1.048 3.977 ( 0.011 1.048 0.000) 1.048 4.208 ( -1.290 2.861 0.000) 3.138 4.208 ( 1.290 2.861 0.000) 3.138 4.468 ( -4.947 6.503 0.000) 8.171 4.468 ( 4.947 6.503 0.000) 8.171 4.545 ( -5.150 8.467 0.000) 9.910 4.545 ( 5.150 8.467 0.000) 9.910 4.937 ( -1.464 -8.628 0.000) 8.752 4.937 ( 1.464 -8.628 0.000) 8.752 5.085 ( -2.036 5.609 0.000) 5.967 5.085 ( 2.036 5.609 0.000) 5.967 5.339 ( -0.939 0.413 0.000) 1.026 5.339 ( 0.939 0.413 0.000) 1.026 5.375 ( -1.990 0.250 0.000) 2.006 5.375 ( 1.990 0.250 0.000) 2.006 5.488 ( -4.135 10.366 0.000) 11.161 5.488 ( 4.135 10.366 0.000) 11.161 5.710 ( -1.612 6.228 0.000) 6.433 5.710 ( 1.612 6.228 0.000) 6.433 6.249 ( -5.224 13.047 0.000) 14.055 6.249 ( 5.224 13.047 0.000) 14.055 6.697 ( -0.405 4.398 0.000) 4.416 6.697 ( 0.405 4.398 0.000) 4.416 6.777 ( -2.587 23.024 0.000) 23.169 6.777 ( 2.587 23.024 0.000) 23.169 7.367 ( -0.274 -2.495 0.000) 2.510 7.367 ( 0.274 -2.495 0.000) 2.510 7.462 ( -0.486 0.454 0.000) 0.666 7.462 ( 0.486 0.454 0.000) 0.666 7.544 ( -0.106 -0.165 0.000) 0.196 7.544 ( 0.106 -0.165 0.000) 0.196 7.951 ( -1.996 3.160 0.000) 3.737 7.951 ( 1.996 3.160 0.000) 3.737 8.161 ( -1.033 4.928 0.000) 5.035 8.161 ( 1.033 4.928 0.000) 5.035 8.259 ( -2.187 -0.410 0.000) 2.225 8.259 ( 2.187 -0.410 0.000) 2.225 8.559 ( -1.029 -4.512 0.000) 4.628 8.559 ( 1.029 -4.512 0.000) 4.628 9.268 ( -2.974 -4.179 0.000) 5.130 9.268 ( 2.974 -4.179 0.000) 5.130 9.526 ( -2.428 -2.791 0.000) 3.700 9.526 ( 2.428 -2.791 0.000) 3.700 10.426 ( -4.841 -2.578 0.000) 5.484 10.426 ( 4.841 -2.578 0.000) 5.484 10.591 ( -3.776 -8.385 0.000) 9.196 10.591 ( 3.776 -8.385 0.000) 9.196 10.724 ( -12.498 -38.063 0.000) 40.063 10.724 ( 12.498 -38.063 0.000) 40.063 11.190 ( -3.801 -10.130 0.000) 10.820 11.190 ( 3.801 -10.130 0.000) 10.820 15.862 ( -0.019 -0.379 0.000) 0.380 15.862 ( 0.019 -0.379 0.000) 0.380 16.006 ( -0.450 -2.909 0.000) 2.944 16.006 ( 0.450 -2.909 0.000) 2.944 16.153 ( -17.815 30.424 0.000) 35.256 16.153 ( 17.815 30.424 0.000) 35.256 16.244 ( -1.924 10.508 0.000) 10.683 16.244 ( 1.924 10.508 0.000) 10.683 16.321 ( -1.054 4.251 0.000) 4.380 16.321 ( 1.054 4.251 0.000) 4.380 16.581 ( -7.736 29.914 0.000) 30.898 16.581 ( 7.736 29.914 0.000) 30.898 18.200 ( -0.328 1.134 0.000) 1.181 18.200 ( 0.328 1.134 0.000) 1.181 18.705 ( -0.159 -3.823 0.000) 3.826 18.705 ( 0.159 -3.823 0.000) 3.826 19.011 ( -1.152 -13.411 0.000) 13.460 19.011 ( 1.152 -13.411 0.000) 13.460 19.503 ( -3.488 -7.129 0.000) 7.937 19.503 ( 3.488 -7.129 0.000) 7.937 ======================= Grid point 10 (7/60) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( 0.000 14.772 0.000) 14.772 0.876 ( 0.000 20.712 0.000) 20.712 0.990 ( 0.000 -1.966 0.000) 1.966 1.178 ( 0.000 -0.515 0.000) 0.515 1.187 ( 0.000 2.179 0.000) 2.179 1.190 ( 0.000 0.032 0.000) 0.032 1.300 ( 0.000 1.637 0.000) 1.637 1.545 ( 0.000 -2.880 0.000) 2.880 1.564 ( 0.000 22.539 0.000) 22.539 1.597 ( 0.000 -4.053 0.000) 4.053 1.952 ( 0.000 0.147 0.000) 0.147 1.977 ( 0.000 -2.518 0.000) 2.518 2.042 ( 0.000 1.928 0.000) 1.928 2.148 ( 0.000 6.232 0.000) 6.232 2.187 ( 0.000 4.338 0.000) 4.338 2.198 ( 0.000 4.678 0.000) 4.678 2.279 ( 0.000 2.179 0.000) 2.179 2.329 ( 0.000 -7.852 0.000) 7.852 2.334 ( 0.000 3.280 0.000) 3.280 2.366 ( 0.000 19.056 0.000) 19.056 2.412 ( 0.000 -7.302 0.000) 7.302 2.704 ( 0.000 0.295 0.000) 0.295 2.874 ( 0.000 9.242 0.000) 9.242 2.972 ( 0.000 0.787 0.000) 0.787 3.068 ( 0.000 -10.009 0.000) 10.009 3.083 ( 0.000 5.267 0.000) 5.267 3.183 ( 0.000 -10.193 0.000) 10.193 3.255 ( 0.000 -3.201 0.000) 3.201 3.402 ( 0.000 -6.641 0.000) 6.641 3.430 ( 0.000 -7.929 0.000) 7.929 3.563 ( 0.000 -3.746 0.000) 3.746 3.652 ( 0.000 -5.370 0.000) 5.370 3.739 ( 0.000 -1.211 0.000) 1.211 3.794 ( 0.000 4.439 0.000) 4.439 3.933 ( 0.000 -0.708 0.000) 0.708 3.940 ( 0.000 9.670 0.000) 9.670 3.999 ( 0.000 2.735 0.000) 2.735 4.005 ( 0.000 4.155 0.000) 4.155 4.233 ( 0.000 2.677 0.000) 2.677 4.254 ( 0.000 2.528 0.000) 2.528 4.533 ( 0.000 -1.396 0.000) 1.396 4.563 ( 0.000 1.920 0.000) 1.920 4.573 ( 0.000 -15.106 0.000) 15.106 4.583 ( 0.000 11.639 0.000) 11.639 4.749 ( 0.000 0.158 0.000) 0.158 5.168 ( 0.000 13.613 0.000) 13.613 5.198 ( 0.000 5.269 0.000) 5.269 5.226 ( 0.000 0.705 0.000) 0.705 5.258 ( 0.000 -0.954 0.000) 0.954 5.325 ( 0.000 0.407 0.000) 0.407 5.356 ( 0.000 1.332 0.000) 1.332 5.387 ( 0.000 -3.304 0.000) 3.304 5.645 ( 0.000 15.421 0.000) 15.421 5.887 ( 0.000 9.668 0.000) 9.668 5.895 ( 0.000 16.286 0.000) 16.286 5.918 ( 0.000 14.913 0.000) 14.913 6.458 ( 0.000 15.959 0.000) 15.959 6.759 ( 0.000 10.451 0.000) 10.451 6.803 ( 0.000 6.797 0.000) 6.797 6.817 ( 0.000 6.502 0.000) 6.502 7.142 ( 0.000 -2.232 0.000) 2.232 7.199 ( 0.000 21.760 0.000) 21.760 7.295 ( 0.000 -3.788 0.000) 3.788 7.315 ( 0.000 -3.406 0.000) 3.406 7.466 ( 0.000 -0.066 0.000) 0.066 7.496 ( 0.000 -0.649 0.000) 0.649 7.515 ( 0.000 -0.039 0.000) 0.039 7.521 ( 0.000 -0.623 0.000) 0.623 8.013 ( 0.000 5.889 0.000) 5.889 8.094 ( 0.000 5.370 0.000) 5.370 8.103 ( 0.000 -0.649 0.000) 0.649 8.193 ( 0.000 -0.736 0.000) 0.736 8.267 ( 0.000 6.236 0.000) 6.236 8.319 ( 0.000 6.966 0.000) 6.966 8.383 ( 0.000 -3.088 0.000) 3.088 8.598 ( 0.000 -7.474 0.000) 7.474 9.030 ( 0.000 -7.598 0.000) 7.598 9.360 ( 0.000 2.746 0.000) 2.746 9.446 ( 0.000 -9.108 0.000) 9.108 9.468 ( 0.000 -0.170 0.000) 0.170 9.492 ( 0.000 1.521 0.000) 1.521 10.244 ( 0.000 -26.488 0.000) 26.488 10.286 ( 0.000 -6.943 0.000) 6.943 10.332 ( 0.000 -6.408 0.000) 6.408 10.441 ( 0.000 -7.420 0.000) 7.420 10.524 ( 0.000 -6.334 0.000) 6.334 11.009 ( 0.000 -10.012 0.000) 10.012 11.048 ( 0.000 -10.823 0.000) 10.823 15.855 ( 0.000 -0.224 0.000) 0.224 15.857 ( 0.000 -0.186 0.000) 0.186 15.943 ( 0.000 -2.636 0.000) 2.636 15.944 ( 0.000 -2.575 0.000) 2.575 16.337 ( 0.000 16.930 0.000) 16.930 16.376 ( 0.000 7.199 0.000) 7.199 16.403 ( 0.000 5.255 0.000) 5.255 16.417 ( 0.000 5.082 0.000) 5.082 16.422 ( 0.000 17.461 0.000) 17.461 16.924 ( 0.000 22.710 0.000) 22.710 17.064 ( 0.000 32.307 0.000) 32.307 18.224 ( 0.000 2.068 0.000) 2.068 18.236 ( 0.000 1.837 0.000) 1.837 18.385 ( 0.000 2.438 0.000) 2.438 18.480 ( 0.000 -8.383 0.000) 8.383 18.602 ( 0.000 -5.986 0.000) 5.986 18.612 ( 0.000 -5.909 0.000) 5.909 18.663 ( 0.000 -20.535 0.000) 20.535 18.934 ( 0.000 -8.480 0.000) 8.480 19.413 ( 0.000 -10.065 0.000) 10.065 ======================= Grid point 11 (8/60) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 6.477 12.998 0.000) 14.523 0.855 ( -1.312 18.211 0.000) 18.258 0.938 ( -4.804 1.882 0.000) 5.159 1.066 ( -9.672 5.246 0.000) 11.003 1.184 ( 0.510 -0.292 0.000) 0.588 1.191 ( 0.073 0.055 0.000) 0.091 1.394 ( 6.795 -0.103 0.000) 6.796 1.551 ( -0.614 -0.901 0.000) 1.090 1.644 ( 5.031 -5.436 0.000) 7.407 1.645 ( 7.409 18.286 0.000) 19.730 1.935 ( -1.038 0.237 0.000) 1.065 1.963 ( -1.689 0.750 0.000) 1.848 1.995 ( -3.673 -1.182 0.000) 3.858 2.088 ( -5.926 9.185 0.000) 10.931 2.169 ( -1.242 4.510 0.000) 4.678 2.204 ( -1.234 8.455 0.000) 8.545 2.264 ( -0.152 -4.588 0.000) 4.591 2.300 ( -0.960 -2.707 0.000) 2.872 2.431 ( 7.143 15.913 0.000) 17.443 2.441 ( 7.812 -1.927 0.000) 8.046 2.472 ( 6.410 -5.976 0.000) 8.764 2.671 ( -3.912 -0.300 0.000) 3.924 2.813 ( -6.496 6.597 0.000) 9.258 2.861 ( -11.028 5.368 0.000) 12.266 3.082 ( 1.953 -4.635 0.000) 5.030 3.107 ( 2.236 0.365 0.000) 2.266 3.165 ( -1.429 -9.970 0.000) 10.072 3.200 ( -3.665 0.575 0.000) 3.710 3.453 ( 3.148 -7.885 0.000) 8.490 3.454 ( 2.145 -7.325 0.000) 7.633 3.641 ( 6.641 -4.911 0.000) 8.259 3.678 ( 2.188 -2.297 0.000) 3.172 3.718 ( -1.189 -0.126 0.000) 1.196 3.749 ( -3.442 4.334 0.000) 5.535 3.890 ( -4.671 6.424 0.000) 7.942 3.894 ( -3.521 -2.834 0.000) 4.520 4.011 ( 0.775 2.466 0.000) 2.585 4.022 ( 0.696 3.112 0.000) 3.189 4.247 ( 1.492 2.854 0.000) 3.220 4.265 ( 0.985 2.642 0.000) 2.820 4.549 ( 1.108 0.795 0.000) 1.364 4.559 ( -0.133 0.233 0.000) 0.268 4.583 ( 0.168 5.149 0.000) 5.152 4.584 ( 0.675 -10.784 0.000) 10.805 4.812 ( 6.600 3.396 0.000) 7.422 5.094 ( -6.920 12.945 0.000) 14.679 5.191 ( -1.081 3.905 0.000) 4.052 5.192 ( -1.861 0.837 0.000) 2.041 5.301 ( 2.787 -0.086 0.000) 2.788 5.328 ( 0.387 -1.429 0.000) 1.481 5.367 ( 0.568 3.009 0.000) 3.062 5.378 ( -0.867 -2.421 0.000) 2.571 5.679 ( 3.701 15.401 0.000) 15.840 5.847 ( -3.851 13.511 0.000) 14.049 5.905 ( 0.492 13.106 0.000) 13.115 5.917 ( -0.164 14.497 0.000) 14.498 6.477 ( 2.193 15.951 0.000) 16.101 6.655 ( -8.202 12.600 0.000) 15.034 6.807 ( 0.236 6.804 0.000) 6.808 6.816 ( -0.166 6.559 0.000) 6.561 7.186 ( 2.803 5.947 0.000) 6.575 7.205 ( 0.607 20.384 0.000) 20.393 7.298 ( 0.303 -3.675 0.000) 3.688 7.312 ( -0.306 -3.416 0.000) 3.430 7.465 ( -0.105 -0.086 0.000) 0.136 7.478 ( -1.109 -0.256 0.000) 1.138 7.528 ( 0.761 -0.278 0.000) 0.810 7.532 ( 0.977 -0.317 0.000) 1.027 8.012 ( 0.380 4.930 0.000) 4.944 8.067 ( -2.215 4.443 0.000) 4.965 8.148 ( 4.065 -1.080 0.000) 4.206 8.215 ( 1.145 -0.652 0.000) 1.317 8.276 ( 2.038 6.227 0.000) 6.552 8.318 ( 0.087 7.133 0.000) 7.134 8.419 ( 1.721 -6.642 0.000) 6.861 8.537 ( -5.928 -6.306 0.000) 8.655 9.074 ( 4.202 -7.862 0.000) 8.914 9.248 ( -6.502 -0.431 0.000) 6.516 9.446 ( 0.044 -7.732 0.000) 7.732 9.452 ( -0.247 -1.823 0.000) 1.839 9.738 ( 18.604 -8.253 0.000) 20.353 10.200 ( -5.280 -26.543 0.000) 27.063 10.311 ( 2.833 -5.585 0.000) 6.263 10.360 ( 2.888 -7.339 0.000) 7.887 10.437 ( -0.714 -6.489 0.000) 6.528 10.484 ( -4.319 -6.967 0.000) 8.197 11.006 ( -0.205 -9.709 0.000) 9.711 11.033 ( -1.474 -10.233 0.000) 10.338 15.855 ( 0.005 -0.202 0.000) 0.202 15.857 ( -0.074 -0.173 0.000) 0.189 15.943 ( 0.023 -2.650 0.000) 2.650 15.944 ( -0.021 -2.625 0.000) 2.625 16.363 ( 1.379 9.451 0.000) 9.551 16.376 ( 0.008 7.155 0.000) 7.155 16.404 ( 0.108 5.343 0.000) 5.344 16.414 ( -0.318 5.101 0.000) 5.111 16.493 ( 9.181 24.520 0.000) 26.182 16.879 ( -5.513 22.443 0.000) 23.110 17.117 ( 6.325 33.537 0.000) 34.128 17.832 ( -36.143 23.950 0.000) 43.358 18.228 ( 0.202 2.093 0.000) 2.103 18.235 ( -0.113 1.910 0.000) 1.913 18.589 ( 0.352 -9.961 0.000) 9.967 18.596 ( -0.484 -7.444 0.000) 7.460 18.648 ( 2.155 -14.544 0.000) 14.702 18.666 ( 0.241 -19.065 0.000) 19.067 19.139 ( 14.486 -10.256 0.000) 17.749 19.395 ( -2.232 -10.463 0.000) 10.699 ======================= Grid point 12 (9/60) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( -2.635 10.566 0.000) 10.890 0.864 ( 2.635 10.566 0.000) 10.890 0.890 ( -9.749 9.145 0.000) 13.367 0.890 ( 9.749 9.145 0.000) 13.367 1.191 ( -0.167 0.100 0.000) 0.195 1.191 ( 0.167 0.100 0.000) 0.195 1.501 ( -4.931 -0.426 0.000) 4.949 1.501 ( 4.931 -0.426 0.000) 4.949 1.722 ( -1.354 0.817 0.000) 1.581 1.722 ( 1.354 0.817 0.000) 1.581 1.942 ( -1.732 -0.306 0.000) 1.759 1.942 ( 1.732 -0.306 0.000) 1.759 1.973 ( -4.697 10.905 0.000) 11.873 1.973 ( 4.697 10.905 0.000) 11.873 2.169 ( -1.481 5.730 0.000) 5.918 2.169 ( 1.481 5.730 0.000) 5.918 2.280 ( -1.323 -5.702 0.000) 5.853 2.280 ( 1.323 -5.702 0.000) 5.853 2.563 ( -1.023 2.829 0.000) 3.009 2.563 ( 1.023 2.829 0.000) 3.009 2.577 ( -3.000 -2.107 0.000) 3.666 2.577 ( 3.000 -2.107 0.000) 3.666 2.701 ( -0.444 9.178 0.000) 9.189 2.701 ( 0.444 9.178 0.000) 9.189 3.132 ( -3.009 -7.903 0.000) 8.456 3.132 ( 3.009 -7.903 0.000) 8.456 3.146 ( -2.130 2.385 0.000) 3.198 3.146 ( 2.130 2.385 0.000) 3.198 3.481 ( -0.246 -7.062 0.000) 7.066 3.481 ( 0.246 -7.062 0.000) 7.066 3.684 ( -0.379 1.107 0.000) 1.170 3.684 ( 0.379 1.107 0.000) 1.170 3.746 ( -0.642 1.343 0.000) 1.489 3.746 ( 0.642 1.343 0.000) 1.489 3.834 ( -1.149 -3.313 0.000) 3.507 3.834 ( 1.149 -3.313 0.000) 3.507 4.021 ( -0.485 2.183 0.000) 2.236 4.021 ( 0.485 2.183 0.000) 2.236 4.271 ( -0.691 2.908 0.000) 2.989 4.271 ( 0.691 2.908 0.000) 2.989 4.558 ( -0.045 2.915 0.000) 2.916 4.558 ( 0.045 2.915 0.000) 2.916 4.589 ( -0.184 -6.109 0.000) 6.112 4.589 ( 0.184 -6.109 0.000) 6.112 4.952 ( -8.650 9.415 0.000) 12.785 4.952 ( 8.650 9.415 0.000) 12.785 5.176 ( -0.123 2.231 0.000) 2.234 5.176 ( 0.123 2.231 0.000) 2.234 5.332 ( -0.428 -1.417 0.000) 1.480 5.332 ( 0.428 -1.417 0.000) 1.480 5.368 ( -0.012 1.346 0.000) 1.346 5.368 ( 0.012 1.346 0.000) 1.346 5.762 ( -5.308 14.771 0.000) 15.696 5.762 ( 5.308 14.771 0.000) 15.696 5.912 ( -0.361 13.607 0.000) 13.611 5.912 ( 0.361 13.607 0.000) 13.611 6.538 ( -4.884 15.350 0.000) 16.108 6.538 ( 4.884 15.350 0.000) 16.108 6.812 ( -0.249 6.685 0.000) 6.689 6.812 ( 0.249 6.685 0.000) 6.689 7.211 ( -0.261 15.484 0.000) 15.486 7.211 ( 0.261 15.484 0.000) 15.486 7.305 ( -0.420 -3.481 0.000) 3.507 7.305 ( 0.420 -3.481 0.000) 3.507 7.465 ( -0.317 0.012 0.000) 0.318 7.465 ( 0.317 0.012 0.000) 0.318 7.539 ( -0.238 -0.316 0.000) 0.395 7.539 ( 0.238 -0.316 0.000) 0.395 8.031 ( -1.722 4.300 0.000) 4.632 8.031 ( 1.722 4.300 0.000) 4.632 8.207 ( -1.944 -1.615 0.000) 2.528 8.207 ( 1.944 -1.615 0.000) 2.528 8.321 ( -0.903 6.791 0.000) 6.851 8.321 ( 0.903 6.791 0.000) 6.851 8.441 ( -3.196 -6.127 0.000) 6.911 8.441 ( 3.196 -6.127 0.000) 6.911 9.154 ( -4.714 -6.042 0.000) 7.663 9.154 ( 4.714 -6.042 0.000) 7.663 9.448 ( -0.188 -4.707 0.000) 4.711 9.448 ( 0.188 -4.707 0.000) 4.711 10.039 ( -13.639 -22.888 0.000) 26.644 10.039 ( 13.639 -22.888 0.000) 26.644 10.385 ( -5.321 -2.209 0.000) 5.761 10.385 ( 5.321 -2.209 0.000) 5.761 10.414 ( -2.720 -10.099 0.000) 10.459 10.414 ( 2.720 -10.099 0.000) 10.459 11.010 ( -0.844 -9.478 0.000) 9.516 11.010 ( 0.844 -9.478 0.000) 9.516 15.855 ( -0.058 -0.170 0.000) 0.180 15.855 ( 0.058 -0.170 0.000) 0.180 15.943 ( -0.043 -2.663 0.000) 2.663 15.943 ( 0.043 -2.663 0.000) 2.663 16.375 ( -0.268 7.214 0.000) 7.219 16.375 ( 0.268 7.214 0.000) 7.219 16.408 ( -0.306 5.193 0.000) 5.202 16.408 ( 0.306 5.193 0.000) 5.202 16.712 ( -13.130 23.850 0.000) 27.225 16.712 ( 13.130 23.850 0.000) 27.225 17.325 ( -19.402 35.282 0.000) 40.264 17.325 ( 19.402 35.282 0.000) 40.264 18.232 ( -0.241 2.034 0.000) 2.048 18.232 ( 0.241 2.034 0.000) 2.048 18.590 ( -0.140 -8.949 0.000) 8.950 18.590 ( 0.140 -8.949 0.000) 8.950 18.667 ( -0.329 -17.250 0.000) 17.253 18.667 ( 0.329 -17.250 0.000) 17.253 19.322 ( -6.605 -11.255 0.000) 13.050 19.322 ( 6.605 -11.255 0.000) 13.050 ======================= Grid point 15 (10/60) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 0.000 10.204 0.000) 10.204 1.045 ( 0.000 6.534 0.000) 6.534 1.147 ( 0.000 -1.144 0.000) 1.144 1.149 ( 0.000 -2.063 0.000) 2.063 1.180 ( 0.000 -1.032 0.000) 1.032 1.281 ( 0.000 18.624 0.000) 18.624 1.417 ( 0.000 -9.100 0.000) 9.100 1.472 ( 0.000 10.488 0.000) 10.488 1.611 ( 0.000 4.724 0.000) 4.724 1.763 ( 0.000 -1.111 0.000) 1.111 1.895 ( 0.000 -6.161 0.000) 6.161 1.901 ( 0.000 -7.134 0.000) 7.134 2.075 ( 0.000 1.495 0.000) 1.495 2.139 ( 0.000 -0.381 0.000) 0.381 2.181 ( 0.000 -5.257 0.000) 5.257 2.216 ( 0.000 -0.158 0.000) 0.158 2.217 ( 0.000 0.724 0.000) 0.724 2.278 ( 0.000 -5.264 0.000) 5.264 2.469 ( 0.000 8.984 0.000) 8.984 2.498 ( 0.000 9.832 0.000) 9.832 2.625 ( 0.000 5.365 0.000) 5.365 2.703 ( 0.000 0.138 0.000) 0.138 2.863 ( 0.000 -8.977 0.000) 8.977 2.910 ( 0.000 -10.741 0.000) 10.741 3.094 ( 0.000 5.125 0.000) 5.125 3.172 ( 0.000 3.216 0.000) 3.216 3.178 ( 0.000 17.188 0.000) 17.188 3.234 ( 0.000 0.848 0.000) 0.848 3.273 ( 0.000 -5.336 0.000) 5.336 3.311 ( 0.000 -1.285 0.000) 1.285 3.461 ( 0.000 -6.361 0.000) 6.361 3.574 ( 0.000 -2.080 0.000) 2.080 3.694 ( 0.000 -2.197 0.000) 2.197 3.896 ( 0.000 5.322 0.000) 5.322 3.975 ( 0.000 3.667 0.000) 3.667 4.041 ( 0.000 0.251 0.000) 0.251 4.063 ( 0.000 -0.605 0.000) 0.605 4.151 ( 0.000 9.309 0.000) 9.309 4.166 ( 0.000 -14.353 0.000) 14.353 4.363 ( 0.000 10.203 0.000) 10.203 4.365 ( 0.000 1.540 0.000) 1.540 4.453 ( 0.000 -5.809 0.000) 5.809 4.561 ( 0.000 -2.454 0.000) 2.454 4.741 ( 0.000 -2.488 0.000) 2.488 4.808 ( 0.000 10.501 0.000) 10.501 5.177 ( 0.000 -5.444 0.000) 5.444 5.241 ( 0.000 -0.055 0.000) 0.055 5.245 ( 0.000 -0.684 0.000) 0.684 5.246 ( 0.000 -0.163 0.000) 0.163 5.307 ( 0.000 -4.071 0.000) 4.071 5.393 ( 0.000 5.250 0.000) 5.250 5.476 ( 0.000 4.636 0.000) 4.636 6.028 ( 0.000 20.707 0.000) 20.707 6.103 ( 0.000 10.324 0.000) 10.324 6.179 ( 0.000 9.950 0.000) 9.950 6.214 ( 0.000 12.174 0.000) 12.174 6.800 ( 0.000 17.572 0.000) 17.572 6.948 ( 0.000 7.209 0.000) 7.209 6.961 ( 0.000 7.730 0.000) 7.730 6.961 ( 0.000 8.469 0.000) 8.469 7.100 ( 0.000 -1.493 0.000) 1.493 7.207 ( 0.000 -5.025 0.000) 5.025 7.226 ( 0.000 -5.142 0.000) 5.142 7.460 ( 0.000 -0.251 0.000) 0.251 7.462 ( 0.000 0.013 0.000) 0.013 7.483 ( 0.000 -0.535 0.000) 0.535 7.501 ( 0.000 -1.376 0.000) 1.376 7.512 ( 0.000 -0.434 0.000) 0.434 8.091 ( 0.000 -0.343 0.000) 0.343 8.116 ( 0.000 3.023 0.000) 3.023 8.178 ( 0.000 -0.518 0.000) 0.518 8.190 ( 0.000 2.765 0.000) 2.765 8.325 ( 0.000 -1.217 0.000) 1.217 8.364 ( 0.000 2.454 0.000) 2.454 8.420 ( 0.000 2.257 0.000) 2.257 8.460 ( 0.000 -4.835 0.000) 4.835 8.886 ( 0.000 -2.912 0.000) 2.912 9.226 ( 0.000 -12.187 0.000) 12.187 9.456 ( 0.000 4.136 0.000) 4.136 9.490 ( 0.000 5.521 0.000) 5.521 9.511 ( 0.000 -0.005 0.000) 0.005 9.883 ( 0.000 -6.768 0.000) 6.768 10.028 ( 0.000 -15.039 0.000) 15.039 10.194 ( 0.000 -14.016 0.000) 14.016 10.346 ( 0.000 5.320 0.000) 5.320 10.520 ( 0.000 3.732 0.000) 3.732 10.775 ( 0.000 -12.590 0.000) 12.590 10.836 ( 0.000 -10.202 0.000) 10.202 15.856 ( 0.000 0.368 0.000) 0.368 15.858 ( 0.000 0.322 0.000) 0.322 15.899 ( 0.000 -1.736 0.000) 1.736 15.899 ( 0.000 -1.816 0.000) 1.816 16.495 ( 0.000 4.698 0.000) 4.698 16.501 ( 0.000 4.689 0.000) 4.689 16.502 ( 0.000 3.933 0.000) 3.933 16.512 ( 0.000 3.790 0.000) 3.790 16.939 ( 0.000 26.494 0.000) 26.494 17.417 ( 0.000 24.954 0.000) 24.954 17.621 ( 0.000 14.241 0.000) 14.241 18.256 ( 0.000 -14.203 0.000) 14.203 18.277 ( 0.000 3.204 0.000) 3.204 18.283 ( 0.000 3.476 0.000) 3.476 18.328 ( 0.000 -5.268 0.000) 5.268 18.436 ( 0.000 0.511 0.000) 0.511 18.475 ( 0.000 -6.174 0.000) 6.174 18.502 ( 0.000 -2.467 0.000) 2.467 18.745 ( 0.000 -9.415 0.000) 9.415 19.111 ( 0.000 -19.716 0.000) 19.716 ======================= Grid point 16 (11/60) ======================= q-point: ( 0.25 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 3.395 9.054 0.000) 9.670 1.054 ( 1.524 8.861 0.000) 8.991 1.124 ( -3.260 1.462 0.000) 3.572 1.160 ( 1.025 -1.861 0.000) 2.125 1.174 ( 0.059 -1.119 0.000) 1.120 1.216 ( -6.124 16.916 0.000) 17.991 1.477 ( 6.250 -9.494 0.000) 11.367 1.503 ( 3.391 8.967 0.000) 9.586 1.611 ( -0.443 5.348 0.000) 5.366 1.744 ( -4.579 -4.674 0.000) 6.543 1.878 ( -0.379 -7.598 0.000) 7.608 1.898 ( 0.052 -4.720 0.000) 4.721 2.083 ( 3.279 5.754 0.000) 6.623 2.123 ( -0.675 -1.579 0.000) 1.717 2.190 ( -2.725 -0.208 0.000) 2.733 2.207 ( 0.138 -0.003 0.000) 0.138 2.231 ( -3.138 -3.406 0.000) 4.631 2.330 ( 10.830 -6.185 0.000) 12.472 2.429 ( -6.874 9.303 0.000) 11.567 2.505 ( 3.752 6.618 0.000) 7.607 2.617 ( -2.228 1.493 0.000) 2.682 2.669 ( -3.534 0.813 0.000) 3.626 2.879 ( 1.494 -9.579 0.000) 9.695 2.909 ( -0.122 -10.268 0.000) 10.268 3.058 ( -3.145 8.498 0.000) 9.061 3.093 ( -6.564 17.853 0.000) 19.022 3.192 ( 1.637 3.060 0.000) 3.470 3.226 ( -0.221 1.683 0.000) 1.697 3.317 ( 3.486 -5.018 0.000) 6.110 3.334 ( 2.277 -3.671 0.000) 4.320 3.517 ( 5.270 -7.419 0.000) 9.100 3.651 ( 0.678 -6.087 0.000) 6.125 3.703 ( 6.964 4.940 0.000) 8.538 3.852 ( -3.516 5.653 0.000) 6.658 3.914 ( -5.395 3.613 0.000) 6.493 4.031 ( -1.601 -0.861 0.000) 1.818 4.054 ( -1.211 -0.813 0.000) 1.458 4.081 ( -7.299 10.594 0.000) 12.865 4.221 ( 5.407 -10.530 0.000) 11.838 4.341 ( -0.822 4.618 0.000) 4.691 4.391 ( 2.517 0.364 0.000) 2.543 4.478 ( 0.654 -4.346 0.000) 4.395 4.564 ( 0.282 -2.207 0.000) 2.225 4.637 ( -6.222 -1.058 0.000) 6.311 4.955 ( 11.118 8.534 0.000) 14.016 5.184 ( 0.514 -1.280 0.000) 1.379 5.218 ( -1.565 0.428 0.000) 1.623 5.249 ( -1.131 0.758 0.000) 1.362 5.281 ( 2.388 -1.447 0.000) 2.792 5.318 ( 2.339 -3.687 0.000) 4.367 5.346 ( -4.469 5.086 0.000) 6.771 5.456 ( -2.348 2.925 0.000) 3.751 6.039 ( 1.275 18.828 0.000) 18.871 6.096 ( -0.918 11.389 0.000) 11.426 6.179 ( 0.204 10.566 0.000) 10.568 6.207 ( -0.731 11.959 0.000) 11.981 6.814 ( 1.504 16.817 0.000) 16.884 6.907 ( -3.754 11.384 0.000) 11.987 6.952 ( 0.168 7.164 0.000) 7.166 6.960 ( -0.152 7.663 0.000) 7.664 7.183 ( 5.749 -4.050 0.000) 7.032 7.216 ( 2.159 -4.666 0.000) 5.141 7.223 ( -0.375 -5.155 0.000) 5.169 7.424 ( -4.088 -1.530 0.000) 4.365 7.460 ( 0.176 -0.073 0.000) 0.190 7.475 ( -0.481 -0.137 0.000) 0.501 7.514 ( 1.170 -1.353 0.000) 1.789 7.525 ( 0.829 -0.840 0.000) 1.180 8.082 ( -0.110 1.127 0.000) 1.132 8.132 ( 1.044 -0.360 0.000) 1.104 8.133 ( -2.692 1.462 0.000) 3.063 8.190 ( -1.852 -2.014 0.000) 2.736 8.334 ( 1.930 1.345 0.000) 2.352 8.395 ( 2.249 2.049 0.000) 3.043 8.404 ( -1.387 0.364 0.000) 1.434 8.453 ( -0.991 -0.443 0.000) 1.085 8.943 ( 6.234 -1.820 0.000) 6.494 9.259 ( 3.521 -10.594 0.000) 11.164 9.292 ( -11.895 4.274 0.000) 12.640 9.422 ( -4.085 -1.273 0.000) 4.279 9.667 ( 8.026 0.775 0.000) 8.063 9.856 ( -2.972 -5.837 0.000) 6.550 10.065 ( 3.787 -14.362 0.000) 14.853 10.182 ( -1.484 -14.205 0.000) 14.282 10.374 ( 2.939 5.280 0.000) 6.043 10.496 ( -2.628 4.230 0.000) 4.980 10.781 ( 0.694 -12.005 0.000) 12.026 10.824 ( -1.188 -10.296 0.000) 10.365 15.856 ( 0.024 0.367 0.000) 0.368 15.858 ( -0.050 0.335 0.000) 0.338 15.899 ( -0.003 -1.747 0.000) 1.747 15.899 ( -0.030 -1.806 0.000) 1.806 16.496 ( 0.078 4.631 0.000) 4.631 16.500 ( -0.088 4.629 0.000) 4.630 16.502 ( 0.059 3.912 0.000) 3.912 16.509 ( -0.267 3.820 0.000) 3.830 17.018 ( 8.469 25.676 0.000) 27.037 17.361 ( -6.440 24.172 0.000) 25.016 17.694 ( 8.143 15.017 0.000) 17.083 18.213 ( -17.436 3.196 0.000) 17.726 18.264 ( -0.094 -5.310 0.000) 5.311 18.282 ( -0.399 3.610 0.000) 3.632 18.283 ( -0.084 3.092 0.000) 3.093 18.314 ( -1.438 -5.588 0.000) 5.770 18.477 ( 0.218 -6.319 0.000) 6.323 18.480 ( -0.122 -6.492 0.000) 6.493 18.895 ( 9.816 -13.944 0.000) 17.052 19.092 ( -2.224 -19.430 0.000) 19.556 ======================= Grid point 17 (12/60) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( -4.965 5.966 0.000) 7.761 1.046 ( 4.965 5.966 0.000) 7.761 1.111 ( -4.971 13.180 0.000) 14.086 1.111 ( 4.971 13.180 0.000) 14.086 1.175 ( -0.381 -1.427 0.000) 1.477 1.175 ( 0.381 -1.427 0.000) 1.477 1.572 ( -3.312 5.306 0.000) 6.255 1.572 ( 3.312 5.306 0.000) 6.255 1.615 ( -8.092 -7.269 0.000) 10.877 1.615 ( 8.092 -7.269 0.000) 10.877 1.892 ( -0.755 -4.265 0.000) 4.331 1.892 ( 0.755 -4.265 0.000) 4.331 2.125 ( -1.012 1.512 0.000) 1.820 2.125 ( 1.012 1.512 0.000) 1.820 2.165 ( -2.255 -4.266 0.000) 4.825 2.165 ( 2.255 -4.266 0.000) 4.825 2.289 ( -7.968 6.615 0.000) 10.356 2.289 ( 7.968 6.615 0.000) 10.356 2.518 ( -9.050 -4.019 0.000) 9.902 2.518 ( 9.050 -4.019 0.000) 9.902 2.587 ( -5.230 2.965 0.000) 6.012 2.587 ( 5.230 2.965 0.000) 6.012 2.902 ( -0.844 -10.104 0.000) 10.139 2.902 ( 0.844 -10.104 0.000) 10.139 3.024 ( -0.409 15.573 0.000) 15.578 3.024 ( 0.409 15.573 0.000) 15.578 3.219 ( -0.987 2.757 0.000) 2.928 3.219 ( 0.987 2.757 0.000) 2.928 3.357 ( -0.438 -4.451 0.000) 4.473 3.357 ( 0.438 -4.451 0.000) 4.473 3.606 ( -4.072 -8.081 0.000) 9.049 3.606 ( 4.072 -8.081 0.000) 9.049 3.824 ( -0.434 5.480 0.000) 5.498 3.824 ( 0.434 5.480 0.000) 5.498 3.899 ( -9.635 8.224 0.000) 12.668 3.899 ( 9.635 8.224 0.000) 12.668 4.034 ( -0.441 -1.010 0.000) 1.102 4.034 ( 0.441 -1.010 0.000) 1.102 4.312 ( -3.602 -1.717 0.000) 3.990 4.312 ( 3.602 -1.717 0.000) 3.990 4.445 ( -3.550 -3.755 0.000) 5.167 4.445 ( 3.550 -3.755 0.000) 5.167 4.573 ( -1.160 -1.663 0.000) 2.027 4.573 ( 1.160 -1.663 0.000) 2.027 5.148 ( -9.560 7.772 0.000) 12.321 5.148 ( 9.560 7.772 0.000) 12.321 5.197 ( -1.190 0.882 0.000) 1.481 5.197 ( 1.190 0.882 0.000) 1.481 5.298 ( -0.768 -0.974 0.000) 1.241 5.298 ( 0.768 -0.974 0.000) 1.241 5.393 ( -4.562 -0.289 0.000) 4.571 5.393 ( 4.562 -0.289 0.000) 4.571 6.069 ( -1.906 14.812 0.000) 14.934 6.069 ( 1.906 14.812 0.000) 14.934 6.191 ( -0.989 11.365 0.000) 11.408 6.191 ( 0.989 11.365 0.000) 11.408 6.851 ( -2.653 14.756 0.000) 14.993 6.851 ( 2.653 14.756 0.000) 14.993 6.956 ( -0.266 7.426 0.000) 7.431 6.956 ( 0.266 7.426 0.000) 7.431 7.214 ( -0.617 -5.182 0.000) 5.219 7.214 ( 0.617 -5.182 0.000) 5.219 7.326 ( -6.825 -3.969 0.000) 7.895 7.326 ( 6.825 -3.969 0.000) 7.895 7.467 ( -0.493 0.042 0.000) 0.495 7.467 ( 0.493 0.042 0.000) 0.495 7.530 ( -0.393 -1.194 0.000) 1.257 7.530 ( 0.393 -1.194 0.000) 1.257 8.096 ( -1.545 1.450 0.000) 2.119 8.096 ( 1.545 1.450 0.000) 2.119 8.153 ( -1.704 -3.003 0.000) 3.453 8.153 ( 1.704 -3.003 0.000) 3.453 8.375 ( -2.142 0.597 0.000) 2.224 8.375 ( 2.142 0.597 0.000) 2.224 8.429 ( -1.623 2.624 0.000) 3.086 8.429 ( 1.623 2.624 0.000) 3.086 9.092 ( -10.360 1.289 0.000) 10.440 9.092 ( 10.360 1.289 0.000) 10.440 9.338 ( -5.062 -6.405 0.000) 8.164 9.338 ( 5.062 -6.405 0.000) 8.164 9.783 ( -5.292 -3.094 0.000) 6.130 9.783 ( 5.292 -3.094 0.000) 6.130 10.137 ( -3.668 -14.185 0.000) 14.651 10.137 ( 3.668 -14.185 0.000) 14.651 10.436 ( -3.835 5.025 0.000) 6.321 10.436 ( 3.835 5.025 0.000) 6.321 10.800 ( -1.374 -10.897 0.000) 10.984 10.800 ( 1.374 -10.897 0.000) 10.984 15.857 ( -0.057 0.357 0.000) 0.361 15.857 ( 0.057 0.357 0.000) 0.361 15.899 ( -0.021 -1.776 0.000) 1.776 15.899 ( 0.021 -1.776 0.000) 1.776 16.498 ( -0.150 4.568 0.000) 4.571 16.498 ( 0.150 4.568 0.000) 4.571 16.504 ( -0.222 3.873 0.000) 3.879 16.504 ( 0.222 3.873 0.000) 3.879 17.201 ( -10.989 24.032 0.000) 26.425 17.201 ( 10.989 24.032 0.000) 26.425 17.903 ( -15.455 14.797 0.000) 21.396 17.903 ( 15.455 14.797 0.000) 21.396 18.277 ( -0.737 -2.617 0.000) 2.719 18.277 ( 0.737 -2.617 0.000) 2.719 18.289 ( -0.960 -1.847 0.000) 2.081 18.289 ( 0.960 -1.847 0.000) 2.081 18.480 ( -0.051 -6.549 0.000) 6.549 18.480 ( 0.051 -6.549 0.000) 6.549 19.027 ( -5.347 -17.978 0.000) 18.756 19.027 ( 5.347 -17.978 0.000) 18.756 ======================= Grid point 20 (13/60) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 0.000 -4.658 0.000) 4.658 1.088 ( 0.000 4.658 0.000) 4.658 1.153 ( 0.000 -1.339 0.000) 1.339 1.153 ( 0.000 1.339 0.000) 1.339 1.218 ( 0.000 -9.899 0.000) 9.899 1.218 ( 0.000 9.899 0.000) 9.899 1.621 ( 0.000 -13.157 0.000) 13.157 1.621 ( 0.000 13.157 0.000) 13.157 1.683 ( 0.000 -11.025 0.000) 11.025 1.683 ( 0.000 11.025 0.000) 11.025 1.742 ( 0.000 -7.705 0.000) 7.705 1.742 ( 0.000 7.705 0.000) 7.705 2.113 ( 0.000 -2.400 0.000) 2.400 2.113 ( 0.000 2.400 0.000) 2.400 2.184 ( 0.000 -3.233 0.000) 3.233 2.184 ( 0.000 3.233 0.000) 3.233 2.217 ( 0.000 -0.886 0.000) 0.886 2.217 ( 0.000 0.886 0.000) 0.886 2.634 ( 0.000 -3.516 0.000) 3.516 2.634 ( 0.000 3.516 0.000) 3.516 2.676 ( 0.000 -11.258 0.000) 11.258 2.676 ( 0.000 11.258 0.000) 11.258 2.734 ( 0.000 -3.562 0.000) 3.562 2.734 ( 0.000 3.562 0.000) 3.562 3.191 ( 0.000 -3.302 0.000) 3.302 3.191 ( 0.000 3.302 0.000) 3.302 3.219 ( 0.000 -1.939 0.000) 1.939 3.219 ( 0.000 1.939 0.000) 1.939 3.317 ( 0.000 -7.104 0.000) 7.104 3.317 ( 0.000 7.104 0.000) 7.104 3.538 ( 0.000 -5.053 0.000) 5.053 3.538 ( 0.000 5.053 0.000) 5.053 3.773 ( 0.000 -15.772 0.000) 15.772 3.773 ( 0.000 15.772 0.000) 15.772 3.996 ( 0.000 -4.116 0.000) 4.116 3.996 ( 0.000 4.116 0.000) 4.116 4.050 ( 0.000 -3.226 0.000) 3.226 4.050 ( 0.000 3.226 0.000) 3.226 4.315 ( 0.000 -7.510 0.000) 7.510 4.315 ( 0.000 7.510 0.000) 7.510 4.469 ( 0.000 -6.011 0.000) 6.011 4.469 ( 0.000 6.011 0.000) 6.011 4.608 ( 0.000 -10.787 0.000) 10.787 4.608 ( 0.000 10.787 0.000) 10.787 5.013 ( 0.000 -9.778 0.000) 9.778 5.013 ( 0.000 9.778 0.000) 9.778 5.236 ( 0.000 -0.021 0.000) 0.021 5.236 ( 0.000 0.021 0.000) 0.021 5.255 ( 0.000 -1.177 0.000) 1.177 5.255 ( 0.000 1.177 0.000) 1.177 5.484 ( 0.000 -2.924 0.000) 2.924 5.484 ( 0.000 2.924 0.000) 2.924 6.250 ( 0.000 -2.902 0.000) 2.902 6.250 ( 0.000 2.902 0.000) 2.902 6.316 ( 0.000 -4.364 0.000) 4.364 6.316 ( 0.000 4.364 0.000) 4.364 7.068 ( 0.000 -1.111 0.000) 1.111 7.068 ( 0.000 1.111 0.000) 1.111 7.093 ( 0.000 -5.220 0.000) 5.220 7.093 ( 0.000 5.220 0.000) 5.220 7.096 ( 0.000 -8.129 0.000) 8.129 7.096 ( 0.000 8.129 0.000) 8.129 7.215 ( 0.000 -19.716 0.000) 19.716 7.215 ( 0.000 19.716 0.000) 19.716 7.469 ( 0.000 -1.337 0.000) 1.337 7.469 ( 0.000 1.337 0.000) 1.337 7.483 ( 0.000 -0.785 0.000) 0.785 7.483 ( 0.000 0.785 0.000) 0.785 8.112 ( 0.000 -2.115 0.000) 2.115 8.112 ( 0.000 2.115 0.000) 2.115 8.185 ( 0.000 -1.308 0.000) 1.308 8.185 ( 0.000 1.308 0.000) 1.308 8.359 ( 0.000 -2.441 0.000) 2.441 8.359 ( 0.000 2.441 0.000) 2.441 8.430 ( 0.000 -0.523 0.000) 0.523 8.430 ( 0.000 0.523 0.000) 0.523 8.982 ( 0.000 -10.528 0.000) 10.528 8.982 ( 0.000 10.528 0.000) 10.528 9.493 ( 0.000 -1.443 0.000) 1.443 9.493 ( 0.000 1.443 0.000) 1.443 9.721 ( 0.000 -14.424 0.000) 14.424 9.721 ( 0.000 14.424 0.000) 14.424 9.937 ( 0.000 -9.768 0.000) 9.768 9.937 ( 0.000 9.768 0.000) 9.768 10.524 ( 0.000 -11.486 0.000) 11.486 10.524 ( 0.000 11.486 0.000) 11.486 10.645 ( 0.000 -8.204 0.000) 8.204 10.645 ( 0.000 8.204 0.000) 8.204 15.870 ( 0.000 -1.063 0.000) 1.063 15.870 ( 0.000 1.063 0.000) 1.063 15.871 ( 0.000 -0.973 0.000) 0.973 15.871 ( 0.000 0.973 0.000) 0.973 16.544 ( 0.000 -0.035 0.000) 0.035 16.544 ( 0.000 0.035 0.000) 0.035 16.552 ( 0.000 -0.159 0.000) 0.159 16.552 ( 0.000 0.159 0.000) 0.159 17.442 ( 0.000 -22.034 0.000) 22.034 17.442 ( 0.000 22.034 0.000) 22.034 17.894 ( 0.000 -21.280 0.000) 21.280 17.894 ( 0.000 21.280 0.000) 21.280 18.357 ( 0.000 -4.712 0.000) 4.712 18.357 ( 0.000 4.712 0.000) 4.712 18.364 ( 0.000 -4.582 0.000) 4.582 18.364 ( 0.000 4.582 0.000) 4.582 18.578 ( 0.000 -6.741 0.000) 6.741 18.578 ( 0.000 6.741 0.000) 6.741 18.639 ( 0.000 -25.301 0.000) 25.301 18.639 ( 0.000 25.301 0.000) 25.301 ======================= Grid point 22 (14/60) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 1.577 -4.297 0.000) 4.577 1.103 ( 1.577 4.297 0.000) 4.577 1.150 ( -0.449 -1.305 0.000) 1.381 1.150 ( -0.449 1.305 0.000) 1.381 1.262 ( 4.892 -11.049 0.000) 12.083 1.262 ( 4.892 11.049 0.000) 12.083 1.532 ( -8.287 -13.353 0.000) 15.715 1.532 ( -8.287 13.353 0.000) 15.715 1.707 ( 2.581 -8.810 0.000) 9.180 1.707 ( 2.581 8.810 0.000) 9.180 1.755 ( 1.008 -8.034 0.000) 8.097 1.755 ( 1.008 8.034 0.000) 8.097 2.150 ( -2.964 -2.999 0.000) 4.217 2.150 ( -2.964 2.999 0.000) 4.217 2.166 ( -1.699 -2.778 0.000) 3.257 2.166 ( -1.699 2.778 0.000) 3.257 2.233 ( 8.323 -2.967 0.000) 8.836 2.233 ( 8.323 2.967 0.000) 8.836 2.575 ( -6.519 -4.922 0.000) 8.168 2.575 ( -6.519 4.922 0.000) 8.168 2.684 ( 0.849 -10.513 0.000) 10.548 2.684 ( 0.849 10.513 0.000) 10.548 2.725 ( -1.009 -5.207 0.000) 5.304 2.725 ( -1.009 5.207 0.000) 5.304 3.203 ( 1.257 -4.276 0.000) 4.457 3.203 ( 1.257 4.276 0.000) 4.457 3.236 ( 1.072 -1.583 0.000) 1.912 3.236 ( 1.072 1.583 0.000) 1.912 3.352 ( 3.327 -7.961 0.000) 8.628 3.352 ( 3.327 7.961 0.000) 8.628 3.463 ( -4.934 -12.342 0.000) 13.291 3.463 ( -4.934 12.342 0.000) 13.291 3.887 ( 8.241 -11.185 0.000) 13.893 3.887 ( 8.241 11.185 0.000) 13.893 3.964 ( -2.706 -4.975 0.000) 5.663 3.964 ( -2.706 4.975 0.000) 5.663 4.031 ( -0.232 -3.867 0.000) 3.874 4.031 ( -0.232 3.867 0.000) 3.874 4.282 ( -4.761 -8.499 0.000) 9.741 4.282 ( -4.761 8.499 0.000) 9.742 4.481 ( 1.038 -5.443 0.000) 5.541 4.481 ( 1.038 5.443 0.000) 5.541 4.544 ( -4.366 -7.284 0.000) 8.492 4.544 ( -4.366 7.284 0.000) 8.492 5.113 ( 8.455 -6.337 0.000) 10.566 5.113 ( 8.455 6.337 0.000) 10.566 5.233 ( -0.474 -1.090 0.000) 1.189 5.233 ( -0.474 1.090 0.000) 1.189 5.266 ( 1.632 -0.550 0.000) 1.722 5.266 ( 1.632 0.550 0.000) 1.722 5.447 ( -4.268 -3.415 0.000) 5.466 5.447 ( -4.268 3.415 0.000) 5.466 6.259 ( 0.977 -3.043 0.000) 3.196 6.259 ( 0.977 3.043 0.000) 3.196 6.306 ( -1.093 -4.284 0.000) 4.421 6.306 ( -1.093 4.284 0.000) 4.421 7.076 ( 0.664 -4.347 0.000) 4.397 7.076 ( 0.664 4.347 0.000) 4.397 7.093 ( -0.333 -8.059 0.000) 8.066 7.093 ( -0.333 8.059 0.000) 8.066 7.103 ( 1.358 -5.318 0.000) 5.488 7.103 ( 1.358 5.318 0.000) 5.488 7.192 ( -2.418 -17.146 0.000) 17.316 7.192 ( -2.418 17.146 0.000) 17.316 7.477 ( 0.715 -1.787 0.000) 1.925 7.477 ( 0.715 1.787 0.000) 1.925 7.487 ( 0.284 -1.603 0.000) 1.628 7.487 ( 0.284 1.603 0.000) 1.628 8.105 ( -0.441 -1.907 0.000) 1.958 8.105 ( -0.441 1.907 0.000) 1.958 8.151 ( -2.879 -1.250 0.000) 3.139 8.151 ( -2.879 1.250 0.000) 3.139 8.388 ( 2.483 -2.514 0.000) 3.534 8.388 ( 2.483 2.514 0.000) 3.534 8.432 ( 0.091 -2.068 0.000) 2.070 8.432 ( 0.091 2.068 0.000) 2.070 9.041 ( 6.421 -9.678 0.000) 11.615 9.041 ( 6.421 9.678 0.000) 11.615 9.378 ( -10.132 -3.416 0.000) 10.692 9.378 ( -10.132 3.416 0.000) 10.693 9.792 ( 5.443 -11.230 0.000) 12.480 9.792 ( 5.443 11.230 0.000) 12.480 9.921 ( -1.799 -10.058 0.000) 10.218 9.921 ( -1.799 10.058 0.000) 10.218 10.543 ( 2.066 -10.808 0.000) 11.004 10.543 ( 2.066 10.808 0.000) 11.004 10.629 ( -1.769 -8.539 0.000) 8.720 10.629 ( -1.769 8.539 0.000) 8.720 15.870 ( 0.003 -1.048 0.000) 1.048 15.870 ( 0.003 1.048 0.000) 1.048 15.871 ( -0.026 -0.983 0.000) 0.983 15.871 ( -0.026 0.983 0.000) 0.983 16.544 ( 0.038 -0.038 0.000) 0.054 16.544 ( 0.038 0.038 0.000) 0.054 16.550 ( -0.191 -0.115 0.000) 0.223 16.550 ( -0.191 0.115 0.000) 0.223 17.510 ( 7.259 -21.922 0.000) 23.093 17.510 ( 7.259 21.922 0.000) 23.093 17.830 ( -7.014 -21.786 0.000) 22.887 17.830 ( -7.014 21.786 0.000) 22.887 18.360 ( 0.246 -4.846 0.000) 4.852 18.360 ( 0.246 4.846 0.000) 4.852 18.364 ( -0.009 -4.666 0.000) 4.666 18.364 ( -0.009 4.666 0.000) 4.666 18.583 ( 0.659 -16.355 0.000) 16.369 18.583 ( 0.659 16.355 0.000) 16.369 18.628 ( -1.182 -25.042 0.000) 25.069 18.628 ( -1.182 25.042 0.000) 25.069 ======================= Grid point 24 (15/60) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( -1.491 -2.882 0.000) 3.245 1.133 ( 1.491 -2.882 0.000) 3.245 1.133 ( -1.491 2.882 0.000) 3.245 1.133 ( 1.491 2.882 0.000) 3.245 1.380 ( -8.170 -12.833 0.000) 15.213 1.380 ( 8.170 -12.833 0.000) 15.213 1.380 ( -8.170 12.833 0.000) 15.213 1.380 ( 8.170 12.833 0.000) 15.213 1.753 ( -1.729 -8.848 0.000) 9.016 1.753 ( 1.729 -8.848 0.000) 9.016 1.753 ( -1.729 8.848 0.000) 9.016 1.753 ( 1.729 8.848 0.000) 9.016 2.124 ( -0.893 -0.895 0.000) 1.264 2.124 ( 0.893 -0.895 0.000) 1.264 2.124 ( -0.893 0.895 0.000) 1.264 2.124 ( 0.893 0.895 0.000) 1.264 2.418 ( -10.672 -5.770 0.000) 12.132 2.418 ( 10.672 -5.770 0.000) 12.132 2.418 ( -10.672 5.770 0.000) 12.132 2.418 ( 10.672 5.770 0.000) 12.132 2.703 ( -1.287 -8.234 0.000) 8.334 2.703 ( 1.287 -8.234 0.000) 8.334 2.703 ( -1.287 8.234 0.000) 8.334 2.703 ( 1.287 8.234 0.000) 8.334 3.230 ( -1.498 -3.459 0.000) 3.770 3.230 ( 1.498 -3.459 0.000) 3.770 3.230 ( -1.498 3.459 0.000) 3.770 3.230 ( 1.498 3.459 0.000) 3.770 3.406 ( -2.463 -10.378 0.000) 10.666 3.406 ( 2.463 -10.378 0.000) 10.666 3.406 ( -2.463 10.378 0.000) 10.666 3.406 ( 2.463 10.378 0.000) 10.666 3.936 ( -0.166 -4.789 0.000) 4.792 3.936 ( 0.166 -4.789 0.000) 4.792 3.936 ( -0.166 4.789 0.000) 4.792 3.936 ( 0.166 4.789 0.000) 4.792 4.142 ( -9.966 -11.023 0.000) 14.860 4.142 ( 9.966 -11.023 0.000) 14.860 4.142 ( -9.966 11.023 0.000) 14.860 4.142 ( 9.966 11.023 0.000) 14.860 4.500 ( -1.257 -4.926 0.000) 5.084 4.500 ( 1.257 -4.926 0.000) 5.084 4.500 ( -1.257 4.926 0.000) 5.084 4.500 ( 1.257 4.926 0.000) 5.084 5.214 ( -2.283 -0.871 0.000) 2.444 5.214 ( -2.283 0.871 0.000) 2.444 5.214 ( 2.283 -0.871 0.000) 2.444 5.214 ( 2.283 0.871 0.000) 2.444 5.343 ( -6.791 -4.217 0.000) 7.994 5.343 ( 6.791 -4.217 0.000) 7.994 5.343 ( -6.791 4.217 0.000) 7.994 5.343 ( 6.791 4.217 0.000) 7.994 6.282 ( -1.477 -3.735 0.000) 4.017 6.282 ( 1.477 -3.735 0.000) 4.017 6.282 ( -1.477 3.735 0.000) 4.017 6.282 ( 1.477 3.735 0.000) 4.017 7.086 ( -0.476 -7.464 0.000) 7.479 7.086 ( 0.476 -7.464 0.000) 7.479 7.086 ( -0.476 7.464 0.000) 7.479 7.086 ( 0.476 7.464 0.000) 7.479 7.142 ( -2.870 -11.364 0.000) 11.720 7.142 ( 2.870 -11.363 0.000) 11.720 7.142 ( -2.870 11.364 0.000) 11.720 7.142 ( 2.870 11.364 0.000) 11.720 7.488 ( -0.316 -2.154 0.000) 2.177 7.488 ( 0.316 -2.154 0.000) 2.177 7.488 ( -0.316 2.154 0.000) 2.177 7.488 ( 0.316 2.154 0.000) 2.177 8.110 ( -1.349 -1.048 0.000) 1.708 8.110 ( 1.349 -1.048 0.000) 1.708 8.110 ( -1.349 1.048 0.000) 1.708 8.110 ( 1.349 1.048 0.000) 1.708 8.423 ( -1.272 -2.488 0.000) 2.795 8.423 ( 1.272 -2.488 0.000) 2.795 8.423 ( -1.272 2.488 0.000) 2.795 8.423 ( 1.272 2.488 0.000) 2.795 9.192 ( -10.234 -7.224 0.000) 12.527 9.192 ( 10.234 -7.224 0.000) 12.527 9.192 ( -10.234 7.224 0.000) 12.527 9.192 ( 10.234 7.224 0.000) 12.527 9.873 ( -3.680 -10.425 0.000) 11.055 9.873 ( 3.680 -10.425 0.000) 11.055 9.873 ( -3.680 10.425 0.000) 11.055 9.873 ( 3.680 10.425 0.000) 11.055 10.588 ( -2.722 -9.505 0.000) 9.887 10.588 ( 2.722 -9.505 0.000) 9.887 10.588 ( -2.722 9.505 0.000) 9.887 10.588 ( 2.722 9.505 0.000) 9.887 15.871 ( -0.023 -1.012 0.000) 1.013 15.871 ( 0.023 -1.012 0.000) 1.013 15.871 ( -0.023 1.012 0.000) 1.013 15.871 ( 0.023 1.012 0.000) 1.013 16.546 ( -0.177 -0.045 0.000) 0.183 16.546 ( -0.177 0.045 0.000) 0.183 16.546 ( 0.177 -0.045 0.000) 0.183 16.546 ( 0.177 0.045 0.000) 0.183 17.671 ( -10.111 -21.891 0.000) 24.113 17.671 ( 10.111 -21.891 0.000) 24.113 17.671 ( -10.111 21.891 0.000) 24.113 17.671 ( 10.111 21.891 0.000) 24.113 18.363 ( -0.085 -4.878 0.000) 4.879 18.363 ( 0.085 -4.878 0.000) 4.879 18.363 ( -0.085 4.878 0.000) 4.879 18.363 ( 0.085 4.878 0.000) 4.879 18.603 ( -1.443 -23.218 0.000) 23.262 18.603 ( 1.443 -23.218 0.000) 23.262 18.603 ( -1.443 23.218 0.000) 23.262 18.603 ( 1.443 23.218 0.000) 23.262 ======================= Grid point 45 (16/60) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.319 ( 0.000 0.000 17.391) 17.391 0.326 ( 0.000 0.000 17.621) 17.621 0.690 ( 0.000 0.000 35.405) 35.405 1.174 ( 0.000 0.000 17.383) 17.383 1.241 ( 0.000 0.000 4.149) 4.149 1.277 ( 0.000 0.000 9.854) 9.854 1.419 ( 0.000 0.000 2.250) 2.250 1.500 ( 0.000 0.000 2.014) 2.014 1.531 ( 0.000 0.000 5.148) 5.148 1.548 ( 0.000 0.000 4.483) 4.483 1.852 ( 0.000 0.000 -4.110) 4.110 1.866 ( 0.000 0.000 8.786) 8.786 1.877 ( 0.000 0.000 -3.097) 3.097 1.902 ( 0.000 0.000 -6.172) 6.172 1.964 ( 0.000 0.000 4.739) 4.739 2.060 ( 0.000 0.000 3.912) 3.912 2.141 ( 0.000 0.000 5.553) 5.553 2.315 ( 0.000 0.000 -0.732) 0.732 2.423 ( 0.000 0.000 -4.010) 4.010 2.529 ( 0.000 0.000 -3.556) 3.556 2.543 ( 0.000 0.000 -2.798) 2.798 2.778 ( 0.000 0.000 13.084) 13.084 2.805 ( 0.000 0.000 -3.373) 3.373 2.833 ( 0.000 0.000 12.110) 12.110 2.916 ( 0.000 0.000 -0.998) 0.998 3.387 ( 0.000 0.000 8.387) 8.387 3.428 ( 0.000 0.000 -7.078) 7.078 3.471 ( 0.000 0.000 -2.459) 2.459 3.516 ( 0.000 0.000 7.599) 7.599 3.536 ( 0.000 0.000 -8.121) 8.121 3.664 ( 0.000 0.000 -0.409) 0.409 3.673 ( 0.000 0.000 2.593) 2.593 3.717 ( 0.000 0.000 -2.907) 2.907 3.828 ( 0.000 0.000 -2.191) 2.191 3.938 ( 0.000 0.000 2.565) 2.565 3.956 ( 0.000 0.000 1.586) 1.586 3.991 ( 0.000 0.000 -2.177) 2.177 4.010 ( 0.000 0.000 15.084) 15.084 4.128 ( 0.000 0.000 -2.397) 2.397 4.264 ( 0.000 0.000 0.644) 0.644 4.296 ( 0.000 0.000 11.967) 11.967 4.331 ( 0.000 0.000 -10.556) 10.556 4.505 ( 0.000 0.000 -0.704) 0.704 4.557 ( 0.000 0.000 -4.746) 4.746 4.790 ( 0.000 0.000 -1.179) 1.179 4.937 ( 0.000 0.000 -0.979) 0.979 4.962 ( 0.000 0.000 -8.307) 8.307 5.094 ( 0.000 0.000 -0.639) 0.639 5.173 ( 0.000 0.000 -10.692) 10.692 5.190 ( 0.000 0.000 1.474) 1.474 5.237 ( 0.000 0.000 -0.181) 0.181 5.276 ( 0.000 0.000 -12.266) 12.266 5.373 ( 0.000 0.000 -2.885) 2.885 5.469 ( 0.000 0.000 -3.187) 3.187 5.526 ( 0.000 0.000 -2.480) 2.480 5.657 ( 0.000 0.000 -3.947) 3.947 6.066 ( 0.000 0.000 0.610) 0.610 6.076 ( 0.000 0.000 0.590) 0.590 6.478 ( 0.000 0.000 -1.906) 1.906 6.485 ( 0.000 0.000 -1.331) 1.331 6.710 ( 0.000 0.000 6.478) 6.478 6.743 ( 0.000 0.000 7.955) 7.955 7.394 ( 0.000 0.000 -0.441) 0.441 7.404 ( 0.000 0.000 0.159) 0.159 7.475 ( 0.000 0.000 3.415) 3.415 7.570 ( 0.000 0.000 5.973) 5.973 7.599 ( 0.000 0.000 6.742) 6.742 7.823 ( 0.000 0.000 -3.844) 3.844 7.992 ( 0.000 0.000 2.101) 2.101 8.006 ( 0.000 0.000 -5.902) 5.902 8.024 ( 0.000 0.000 -2.690) 2.690 8.154 ( 0.000 0.000 0.880) 0.880 8.236 ( 0.000 0.000 3.057) 3.057 8.424 ( 0.000 0.000 -1.542) 1.542 8.646 ( 0.000 0.000 4.134) 4.134 8.779 ( 0.000 0.000 0.309) 0.309 9.250 ( 0.000 0.000 -0.810) 0.810 9.346 ( 0.000 0.000 1.241) 1.241 9.448 ( 0.000 0.000 -1.114) 1.114 9.532 ( 0.000 0.000 5.746) 5.746 9.619 ( 0.000 0.000 -1.471) 1.471 10.392 ( 0.000 0.000 -0.671) 0.671 10.482 ( 0.000 0.000 -5.560) 5.560 10.606 ( 0.000 0.000 2.037) 2.037 10.844 ( 0.000 0.000 4.653) 4.653 10.853 ( 0.000 0.000 -8.024) 8.024 11.222 ( 0.000 0.000 -0.758) 0.758 11.319 ( 0.000 0.000 -13.351) 13.351 15.480 ( 0.000 0.000 2.574) 2.574 15.658 ( 0.000 0.000 2.370) 2.370 15.996 ( 0.000 0.000 11.541) 11.541 16.027 ( 0.000 0.000 -5.427) 5.427 16.062 ( 0.000 0.000 3.456) 3.456 16.185 ( 0.000 0.000 2.672) 2.672 16.187 ( 0.000 0.000 -5.429) 5.429 16.212 ( 0.000 0.000 0.368) 0.368 16.333 ( 0.000 0.000 18.069) 18.069 16.349 ( 0.000 0.000 2.894) 2.894 16.401 ( 0.000 0.000 0.307) 0.307 17.108 ( 0.000 0.000 5.179) 5.179 18.181 ( 0.000 0.000 0.266) 0.266 18.281 ( 0.000 0.000 -4.941) 4.941 18.819 ( 0.000 0.000 6.914) 6.914 18.842 ( 0.000 0.000 9.802) 9.802 18.957 ( 0.000 0.000 -11.067) 11.067 19.248 ( 0.000 0.000 6.612) 6.612 19.348 ( 0.000 0.000 6.716) 6.716 19.461 ( 0.000 0.000 -9.606) 9.606 ======================= Grid point 46 (17/60) ======================= q-point: ( 0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 15.821 0.000 11.300) 19.443 0.502 ( 15.446 0.000 11.083) 19.011 0.816 ( 13.336 0.000 27.690) 30.735 1.027 ( -12.411 0.000 11.489) 16.913 1.135 ( -18.608 0.000 3.966) 19.026 1.256 ( -1.156 0.000 10.196) 10.261 1.303 ( 1.500 0.000 11.100) 11.201 1.423 ( -9.907 0.000 8.469) 13.034 1.602 ( 5.132 0.000 2.436) 5.681 1.711 ( 9.216 0.000 -1.383) 9.319 1.822 ( -5.373 0.000 -0.191) 5.376 1.844 ( -1.170 0.000 -5.190) 5.320 1.916 ( 2.388 0.000 -0.168) 2.394 1.943 ( 4.566 0.000 2.605) 5.257 2.023 ( 0.377 0.000 4.312) 4.328 2.058 ( 9.259 0.000 3.715) 9.977 2.106 ( -3.598 0.000 5.270) 6.381 2.369 ( 5.357 0.000 0.409) 5.373 2.452 ( 1.767 0.000 -2.520) 3.078 2.536 ( -1.413 0.000 -1.463) 2.034 2.555 ( 2.452 0.000 -4.023) 4.711 2.736 ( -8.659 0.000 -1.786) 8.841 2.755 ( -0.107 0.000 13.227) 13.227 2.830 ( -0.903 0.000 11.015) 11.052 2.881 ( -2.071 0.000 -3.835) 4.358 3.095 ( -16.858 0.000 -4.427) 17.430 3.410 ( 2.362 0.000 8.130) 8.466 3.503 ( -1.641 0.000 7.781) 7.952 3.586 ( 6.133 0.000 -6.381) 8.851 3.614 ( -3.010 0.000 -1.771) 3.492 3.639 ( -3.044 0.000 2.302) 3.817 3.758 ( 2.683 0.000 -1.258) 2.963 3.780 ( 7.447 0.000 -3.641) 8.289 3.828 ( -0.651 0.000 -0.780) 1.016 3.925 ( 4.736 0.000 2.640) 5.423 3.953 ( 0.800 0.000 2.204) 2.345 3.960 ( 1.284 0.000 0.378) 1.339 4.118 ( 6.100 0.000 8.378) 10.364 4.150 ( 2.055 0.000 -2.184) 2.999 4.233 ( -2.222 0.000 -0.884) 2.391 4.278 ( -1.884 0.000 10.568) 10.735 4.354 ( 2.159 0.000 -8.832) 9.092 4.474 ( -3.376 0.000 -2.674) 4.307 4.476 ( -8.546 0.000 -3.684) 9.307 4.964 ( 2.618 0.000 -0.903) 2.769 4.971 ( 9.695 0.000 -13.753) 16.827 4.994 ( 3.175 0.000 -9.082) 9.621 5.068 ( -2.659 0.000 -0.090) 2.661 5.185 ( -0.501 0.000 0.560) 0.752 5.192 ( 1.919 0.000 -10.870) 11.038 5.212 ( -2.080 0.000 0.301) 2.102 5.263 ( -1.367 0.000 -12.099) 12.176 5.387 ( 1.492 0.000 -2.908) 3.268 5.456 ( -1.492 0.000 -3.279) 3.602 5.558 ( 3.018 0.000 -2.873) 4.167 5.647 ( -1.214 0.000 -3.794) 3.984 6.068 ( 0.214 0.000 0.586) 0.624 6.076 ( -0.049 0.000 0.574) 0.576 6.481 ( 0.296 0.000 -1.759) 1.784 6.486 ( 0.075 0.000 -1.358) 1.360 6.714 ( 0.464 0.000 6.664) 6.680 6.737 ( -0.560 0.000 7.710) 7.730 7.395 ( 0.118 0.000 -0.340) 0.360 7.402 ( -0.181 0.000 0.109) 0.212 7.488 ( 1.439 0.000 4.272) 4.508 7.560 ( -1.293 0.000 5.793) 5.936 7.620 ( 2.331 0.000 8.025) 8.357 7.839 ( 1.775 0.000 -3.771) 4.168 7.871 ( -17.453 0.000 20.320) 26.787 7.938 ( -3.386 0.000 -2.501) 4.209 8.057 ( 3.090 0.000 -1.189) 3.311 8.139 ( 3.869 0.000 -2.428) 4.568 8.141 ( -1.396 0.000 0.667) 1.547 8.276 ( 0.740 0.000 2.694) 2.794 8.670 ( -5.307 0.000 -1.694) 5.571 8.705 ( -6.563 0.000 0.996) 6.638 9.231 ( 4.196 0.000 0.029) 4.196 9.329 ( -0.111 0.000 -0.307) 0.326 9.524 ( 1.547 0.000 1.863) 2.421 9.601 ( -1.931 0.000 -0.846) 2.108 10.316 ( 27.755 0.000 -19.725) 34.050 10.489 ( 16.639 0.000 -18.617) 24.969 10.514 ( 7.957 0.000 -9.292) 12.233 10.586 ( -1.388 0.000 1.280) 1.888 10.753 ( -2.017 0.000 -3.353) 3.913 10.954 ( 4.988 0.000 -5.527) 7.445 11.202 ( -1.854 0.000 -1.045) 2.128 11.290 ( -3.483 0.000 -15.329) 15.720 15.501 ( 2.357 0.000 2.544) 3.468 15.625 ( -3.350 0.000 2.397) 4.119 16.006 ( 1.992 0.000 11.707) 11.875 16.039 ( 1.353 0.000 -5.144) 5.318 16.089 ( 1.806 0.000 5.427) 5.720 16.125 ( -3.291 0.000 -2.923) 4.402 16.245 ( 3.374 0.000 0.391) 3.397 16.249 ( 3.437 0.000 0.161) 3.441 16.321 ( -1.063 0.000 18.478) 18.509 16.336 ( -1.386 0.000 2.562) 2.913 16.378 ( -2.486 0.000 0.339) 2.509 16.656 ( -30.737 0.000 32.543) 44.764 18.167 ( 0.289 0.000 -0.588) 0.655 18.239 ( -2.568 0.000 0.868) 2.711 18.810 ( -0.516 0.000 7.419) 7.437 18.816 ( -0.380 0.000 6.796) 6.807 19.111 ( 6.563 0.000 -6.650) 9.343 19.234 ( -1.806 0.000 4.848) 5.174 19.424 ( 5.405 0.000 -4.871) 7.276 19.470 ( 0.761 0.000 -8.905) 8.938 ======================= Grid point 47 (18/60) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( -15.167 0.000 10.368) 18.372 0.776 ( 15.167 0.000 10.368) 18.372 0.806 ( -18.620 0.000 6.421) 19.696 0.806 ( 18.620 0.000 6.421) 19.696 1.099 ( -15.902 0.000 14.276) 21.370 1.099 ( 15.902 0.000 14.276) 21.370 1.322 ( -1.420 0.000 13.142) 13.219 1.322 ( 1.420 0.000 13.142) 13.219 1.710 ( -6.737 0.000 -0.244) 6.742 1.710 ( 6.737 0.000 -0.244) 6.742 1.808 ( -3.073 0.000 -5.232) 6.067 1.808 ( 3.073 0.000 -5.232) 6.067 1.967 ( -3.686 0.000 4.174) 5.568 1.967 ( 3.686 0.000 4.174) 5.568 2.029 ( -4.864 0.000 4.315) 6.502 2.029 ( 4.864 0.000 4.315) 6.502 2.343 ( -16.188 0.000 1.164) 16.230 2.343 ( 16.188 0.000 1.164) 16.230 2.472 ( -5.528 0.000 0.972) 5.612 2.472 ( 5.528 0.000 0.972) 5.612 2.601 ( -3.372 0.000 -3.443) 4.819 2.601 ( 3.372 0.000 -3.443) 4.819 2.792 ( -3.153 0.000 10.451) 10.917 2.792 ( 3.153 0.000 10.451) 10.917 2.901 ( -5.414 0.000 -5.008) 7.375 2.901 ( 5.414 0.000 -5.008) 7.375 3.459 ( -2.977 0.000 7.364) 7.943 3.459 ( 2.977 0.000 7.364) 7.943 3.597 ( -1.132 0.000 0.759) 1.363 3.597 ( 1.132 0.000 0.759) 1.363 3.710 ( -7.305 0.000 -2.400) 7.690 3.710 ( 7.305 0.000 -2.400) 7.690 3.800 ( -2.147 0.000 -0.355) 2.176 3.800 ( 2.147 0.000 -0.355) 2.176 3.970 ( -0.542 0.000 0.784) 0.954 3.970 ( 0.542 0.000 0.784) 0.954 4.130 ( -8.320 0.000 3.906) 9.192 4.130 ( 8.320 0.000 3.906) 9.192 4.191 ( -2.508 0.000 -1.917) 3.157 4.191 ( 2.508 0.000 -1.917) 3.157 4.305 ( -8.136 0.000 2.787) 8.600 4.305 ( 8.136 0.000 2.787) 8.600 4.407 ( -3.735 0.000 -5.788) 6.889 4.407 ( 3.735 0.000 -5.788) 6.889 5.015 ( -3.062 0.000 -0.274) 3.074 5.015 ( 3.062 0.000 -0.274) 3.074 5.037 ( -0.933 0.000 -11.438) 11.476 5.037 ( 0.933 0.000 -11.438) 11.476 5.184 ( -0.765 0.000 0.316) 0.828 5.184 ( 0.765 0.000 0.316) 0.828 5.231 ( -2.205 0.000 -11.509) 11.719 5.231 ( 2.205 0.000 -11.509) 11.719 5.421 ( -2.221 0.000 -3.129) 3.837 5.421 ( 2.221 0.000 -3.129) 3.837 5.612 ( -2.735 0.000 -3.421) 4.380 5.612 ( 2.735 0.000 -3.421) 4.380 6.073 ( -0.281 0.000 0.559) 0.626 6.073 ( 0.281 0.000 0.559) 0.626 6.486 ( -0.174 0.000 -1.499) 1.509 6.486 ( 0.174 0.000 -1.499) 1.509 6.725 ( -0.727 0.000 7.157) 7.194 6.725 ( 0.727 0.000 7.157) 7.194 7.398 ( -0.234 0.000 -0.090) 0.251 7.398 ( 0.234 0.000 -0.090) 0.251 7.524 ( -2.468 0.000 5.717) 6.226 7.524 ( 2.468 0.000 5.717) 6.226 7.684 ( -5.577 0.000 13.107) 14.244 7.684 ( 5.577 0.000 13.107) 14.244 7.882 ( -2.940 0.000 -3.414) 4.506 7.882 ( 2.940 0.000 -3.414) 4.506 8.107 ( -2.469 0.000 0.004) 2.469 8.107 ( 2.469 0.000 0.004) 2.469 8.248 ( -5.296 0.000 -1.841) 5.607 8.248 ( 5.296 0.000 -1.841) 5.607 8.615 ( -1.607 0.000 1.010) 1.898 8.615 ( 1.607 0.000 1.010) 1.898 9.303 ( -3.010 0.000 -0.428) 3.040 9.303 ( 3.010 0.000 -0.428) 3.040 9.560 ( -2.446 0.000 0.471) 2.491 9.560 ( 2.446 0.000 0.471) 2.491 10.469 ( -4.905 0.000 0.557) 4.936 10.469 ( 4.905 0.000 0.557) 4.936 10.620 ( -3.925 0.000 -4.694) 6.119 10.620 ( 3.925 0.000 -4.694) 6.119 10.968 ( -7.801 0.000 -22.609) 23.917 10.968 ( 7.801 0.000 -22.609) 23.917 11.203 ( -4.135 0.000 -10.547) 11.329 11.203 ( 4.135 0.000 -10.547) 11.329 15.558 ( -3.860 0.000 2.470) 4.583 15.558 ( 3.860 0.000 2.470) 4.583 16.072 ( -4.202 0.000 10.583) 11.387 16.072 ( 4.202 0.000 10.583) 11.387 16.073 ( -2.514 0.000 -4.285) 4.968 16.073 ( 2.514 0.000 -4.285) 4.968 16.298 ( -1.978 0.000 1.380) 2.412 16.298 ( 1.978 0.000 1.380) 2.412 16.320 ( -3.413 0.000 0.599) 3.465 16.320 ( 3.413 0.000 0.599) 3.465 16.339 ( -6.007 0.000 25.558) 26.254 16.339 ( 6.007 0.000 25.558) 26.254 18.195 ( -2.345 0.000 0.254) 2.359 18.195 ( 2.345 0.000 0.254) 2.359 18.810 ( -0.313 0.000 6.824) 6.831 18.810 ( 0.313 0.000 6.824) 6.831 19.189 ( -3.252 0.000 1.231) 3.477 19.189 ( 3.252 0.000 1.231) 3.477 19.475 ( -0.718 0.000 -8.216) 8.247 19.475 ( 0.718 0.000 -8.216) 8.247 ======================= Grid point 50 (19/60) ======================= q-point: ( 0.00 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( 0.000 17.290 9.668) 19.810 0.667 ( 0.000 12.205 20.557) 23.907 1.011 ( 0.000 31.342 13.689) 34.201 1.092 ( 0.000 -9.955 -0.942) 9.999 1.212 ( 0.000 3.815 14.556) 15.048 1.260 ( 0.000 -1.957 6.327) 6.623 1.351 ( 0.000 -0.613 12.788) 12.802 1.469 ( 0.000 -4.657 7.361) 8.711 1.609 ( 0.000 2.457 1.035) 2.666 1.728 ( 0.000 -2.738 5.684) 6.309 1.762 ( 0.000 9.415 -5.527) 10.918 1.953 ( 0.000 8.041 0.917) 8.093 1.961 ( 0.000 8.727 -0.842) 8.767 2.014 ( 0.000 4.931 3.041) 5.793 2.044 ( 0.000 9.162 0.727) 9.191 2.109 ( 0.000 5.673 2.921) 6.381 2.119 ( 0.000 -2.070 5.185) 5.583 2.313 ( 0.000 -0.047 -0.533) 0.535 2.393 ( 0.000 -6.430 -3.349) 7.250 2.466 ( 0.000 -2.406 -1.624) 2.903 2.507 ( 0.000 -4.563 -1.504) 4.804 2.765 ( 0.000 0.795 9.221) 9.256 2.864 ( 0.000 3.087 11.550) 11.955 2.913 ( 0.000 5.271 -3.682) 6.429 2.957 ( 0.000 3.105 -1.822) 3.600 3.302 ( 0.000 -6.907 4.615) 8.307 3.352 ( 0.000 -8.273 -2.490) 8.639 3.391 ( 0.000 -4.457 -8.428) 9.533 3.437 ( 0.000 -7.242 6.957) 10.043 3.536 ( 0.000 -0.221 0.407) 0.463 3.661 ( 0.000 -0.669 -0.379) 0.769 3.730 ( 0.000 4.599 1.596) 4.868 3.769 ( 0.000 3.810 -1.007) 3.940 3.811 ( 0.000 -2.874 1.403) 3.198 3.875 ( 0.000 -9.418 8.428) 12.639 3.898 ( 0.000 -0.966 -1.923) 2.152 3.956 ( 0.000 2.446 0.581) 2.514 4.025 ( 0.000 -6.677 0.813) 6.726 4.092 ( 0.000 5.572 -1.579) 5.791 4.329 ( 0.000 3.507 6.553) 7.432 4.364 ( 0.000 3.051 -10.307) 10.749 4.369 ( 0.000 7.768 3.487) 8.515 4.561 ( 0.000 4.290 1.526) 4.554 4.750 ( 0.000 1.835 -3.065) 3.573 4.784 ( 0.000 12.035 -3.266) 12.470 4.801 ( 0.000 -10.956 -5.041) 12.060 5.051 ( 0.000 6.638 -1.754) 6.866 5.131 ( 0.000 2.348 -3.359) 4.099 5.146 ( 0.000 -1.125 -11.164) 11.221 5.271 ( 0.000 0.472 -9.109) 9.121 5.341 ( 0.000 -2.327 -3.178) 3.939 5.355 ( 0.000 9.555 -1.409) 9.658 5.439 ( 0.000 -2.211 -3.721) 4.328 5.486 ( 0.000 16.564 -7.433) 18.156 5.657 ( 0.000 11.042 -1.471) 11.139 5.711 ( 0.000 5.425 -3.011) 6.205 6.187 ( 0.000 10.467 0.613) 10.485 6.471 ( 0.000 25.095 -21.093) 32.783 6.564 ( 0.000 7.351 -1.001) 7.418 6.669 ( 0.000 15.044 -2.987) 15.338 6.777 ( 0.000 8.221 5.516) 9.900 6.785 ( 0.000 3.990 7.847) 8.803 7.381 ( 0.000 -1.271 1.705) 2.126 7.425 ( 0.000 1.983 0.838) 2.153 7.483 ( 0.000 0.624 2.776) 2.846 7.564 ( 0.000 -0.503 5.713) 5.735 7.589 ( 0.000 -0.927 6.389) 6.455 7.859 ( 0.000 3.449 -4.322) 5.529 7.986 ( 0.000 -5.228 3.934) 6.543 8.026 ( 0.000 3.188 1.828) 3.675 8.042 ( 0.000 2.823 -6.903) 7.458 8.185 ( 0.000 -5.484 6.638) 8.611 8.210 ( 0.000 4.032 0.573) 4.072 8.362 ( 0.000 -11.958 15.400) 19.497 8.415 ( 0.000 -1.060 -1.294) 1.672 8.729 ( 0.000 -4.790 0.182) 4.793 9.162 ( 0.000 -4.959 1.707) 5.244 9.339 ( 0.000 -0.164 0.592) 0.614 9.457 ( 0.000 0.941 -0.974) 1.354 9.518 ( 0.000 -0.937 4.835) 4.925 9.573 ( 0.000 -4.570 -1.411) 4.782 10.355 ( 0.000 -3.372 -0.999) 3.517 10.421 ( 0.000 -5.994 -5.950) 8.445 10.556 ( 0.000 -4.239 2.068) 4.716 10.675 ( 0.000 -18.036 -7.749) 19.630 10.756 ( 0.000 -8.066 4.419) 9.197 11.144 ( 0.000 -7.326 -3.666) 8.192 11.200 ( 0.000 -8.561 -7.087) 11.114 15.742 ( 0.000 8.674 -5.522) 10.282 15.839 ( 0.000 13.856 -0.911) 13.886 15.980 ( 0.000 -1.357 7.012) 7.142 16.007 ( 0.000 -1.796 -2.671) 3.218 16.042 ( 0.000 1.895 4.415) 4.805 16.246 ( 0.000 6.474 -3.195) 7.220 16.267 ( 0.000 6.552 3.337) 7.353 16.391 ( 0.000 4.048 3.744) 5.514 16.397 ( 0.000 5.866 15.966) 17.010 16.469 ( 0.000 22.507 0.141) 22.507 16.543 ( 0.000 13.481 0.093) 13.481 17.495 ( 0.000 23.874 -23.007) 33.156 18.183 ( 0.000 -0.071 -0.878) 0.881 18.286 ( 0.000 0.393 -5.470) 5.484 18.779 ( 0.000 -3.855 6.763) 7.784 18.810 ( 0.000 -3.016 10.080) 10.521 18.926 ( 0.000 -3.102 -9.852) 10.328 19.100 ( 0.000 -13.573 11.965) 18.094 19.143 ( 0.000 -14.329 13.150) 19.449 19.440 ( 0.000 -2.627 -9.518) 9.874 ======================= Grid point 51 (20/60) ======================= q-point: ( 0.25 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 5.123 12.852 8.340) 16.155 0.741 ( 7.883 9.804 19.538) 23.238 0.962 ( -11.963 -4.993 1.358) 13.034 1.117 ( -8.359 5.032 13.545) 16.693 1.150 ( 11.304 25.930 10.305) 30.105 1.281 ( 1.871 -0.925 8.467) 8.721 1.331 ( -0.823 0.415 13.490) 13.522 1.515 ( 3.388 -2.477 3.569) 5.509 1.575 ( -4.332 5.245 0.995) 6.875 1.740 ( -2.867 1.620 3.766) 5.002 1.780 ( 3.828 2.862 -1.180) 4.923 1.917 ( -2.508 4.765 -2.514) 5.942 1.945 ( -1.391 2.804 0.174) 3.135 2.033 ( 1.525 5.590 1.964) 6.118 2.055 ( -2.591 2.778 2.866) 4.758 2.099 ( -1.726 1.445 3.670) 4.305 2.155 ( 10.058 8.833 3.289) 13.784 2.355 ( 3.770 -1.214 0.647) 4.013 2.421 ( 2.429 -5.674 -1.537) 6.361 2.486 ( 1.909 -0.979 -0.953) 2.348 2.548 ( 3.405 -2.952 -2.908) 5.364 2.747 ( -2.950 0.637 7.535) 8.117 2.791 ( -11.272 3.120 2.081) 11.879 2.842 ( -2.729 1.502 10.079) 10.550 2.940 ( 0.028 5.265 -3.301) 6.214 3.119 ( -11.378 1.534 -4.940) 12.498 3.344 ( 2.816 -5.984 6.548) 9.306 3.426 ( -1.169 -7.008 7.259) 10.158 3.509 ( 5.283 -6.929 -2.733) 9.132 3.601 ( -1.403 -2.476 -2.516) 3.798 3.673 ( -0.759 1.035 -0.390) 1.341 3.693 ( 2.970 -0.885 -1.039) 3.269 3.775 ( -2.157 -1.510 2.224) 3.446 3.799 ( -3.644 -4.291 0.490) 5.650 3.851 ( 4.879 -2.058 1.620) 5.538 3.955 ( 3.787 -4.257 2.664) 6.289 3.993 ( 1.340 2.243 0.996) 2.797 4.016 ( 0.943 -2.205 0.948) 2.579 4.149 ( 4.336 1.797 0.011) 4.693 4.288 ( -3.748 1.043 2.792) 4.789 4.354 ( 2.332 9.009 -1.438) 9.416 4.427 ( 3.408 6.073 -2.535) 7.411 4.533 ( -3.044 4.841 -0.228) 5.724 4.668 ( -8.290 10.062 -2.915) 13.360 4.819 ( 4.609 -6.434 -4.328) 9.021 4.856 ( 2.557 -5.414 -6.370) 8.743 5.059 ( 0.616 5.597 -1.153) 5.748 5.104 ( -1.880 1.672 -3.472) 4.288 5.177 ( 2.490 1.056 -9.835) 10.200 5.259 ( -1.326 0.830 -9.294) 9.425 5.334 ( 0.269 2.323 -2.741) 3.603 5.377 ( 0.660 3.927 -3.026) 5.001 5.421 ( -0.573 3.627 -3.577) 5.126 5.483 ( -0.948 12.667 -5.761) 13.948 5.664 ( 0.831 9.512 -1.947) 9.744 5.703 ( -0.838 5.665 -2.916) 6.427 6.199 ( 1.347 11.122 0.422) 11.212 6.336 ( -7.961 16.771 -6.123) 19.548 6.652 ( 3.899 15.413 -8.057) 17.824 6.676 ( 0.657 15.399 -3.338) 15.771 6.778 ( 0.089 7.759 5.578) 9.556 6.782 ( -0.203 4.353 7.387) 8.576 7.389 ( 0.811 -0.687 1.922) 2.196 7.419 ( -0.631 1.675 1.222) 2.168 7.490 ( 0.861 0.161 3.496) 3.604 7.551 ( -1.465 -0.853 5.562) 5.814 7.612 ( 2.424 -0.718 7.625) 8.033 7.831 ( -13.128 -3.645 19.122) 23.479 7.871 ( 1.283 3.021 -4.078) 5.235 7.971 ( -3.862 2.953 -2.502) 5.467 8.100 ( 3.626 3.845 -2.086) 5.681 8.135 ( 4.055 -0.137 -2.310) 4.669 8.198 ( -1.313 5.094 0.255) 5.267 8.273 ( 0.359 -0.158 3.052) 3.077 8.584 ( 0.165 -7.857 -0.537) 7.877 8.658 ( -6.310 -4.267 0.936) 7.675 9.193 ( 3.935 -3.855 0.056) 5.509 9.295 ( -1.097 -2.817 0.082) 3.024 9.504 ( 1.083 -1.799 1.499) 2.580 9.560 ( -1.440 -4.080 -0.829) 4.405 9.994 ( 38.558 -21.300 -10.717) 45.335 10.383 ( 3.109 -4.210 -1.105) 5.349 10.452 ( 2.789 -5.938 -5.843) 8.785 10.533 ( -2.297 -4.284 1.904) 5.221 10.629 ( -3.635 -13.907 -4.791) 15.152 10.759 ( -1.895 -15.853 -1.620) 16.047 11.132 ( -1.028 -6.743 -3.950) 7.883 11.173 ( -2.705 -7.594 -6.204) 10.172 15.750 ( 0.944 8.858 -4.921) 10.177 15.816 ( -2.203 11.369 -2.177) 11.783 16.009 ( 1.247 -1.891 0.447) 2.309 16.020 ( 1.630 -2.473 1.954) 3.548 16.068 ( 4.425 7.639 5.826) 10.577 16.231 ( -0.780 8.419 -0.336) 8.462 16.301 ( 2.609 5.141 1.982) 6.096 16.379 ( -1.294 4.167 3.482) 5.583 16.386 ( -0.680 6.816 14.219) 15.783 16.505 ( 3.740 22.119 2.333) 22.554 16.514 ( -3.321 13.415 1.079) 13.862 17.068 ( -34.694 31.667 1.895) 47.011 18.169 ( 0.108 0.008 -1.561) 1.565 18.236 ( -2.742 -0.371 -0.262) 2.779 18.772 ( -0.737 -3.574 7.575) 8.409 18.776 ( -0.364 -3.875 6.702) 7.750 19.050 ( 3.469 -7.270 -1.345) 8.167 19.108 ( -0.509 -11.900 7.427) 14.036 19.258 ( 11.239 -11.742 -1.239) 16.301 19.433 ( -0.956 -3.587 -9.462) 10.164 ======================= Grid point 52 (21/60) ======================= q-point: (-0.50 0.12 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( -12.397 2.562 4.473) 13.426 0.735 ( 12.397 2.562 4.473) 13.426 0.920 ( -11.566 6.428 16.474) 21.130 0.920 ( 11.566 6.428 16.474) 21.130 1.305 ( -1.401 0.508 11.168) 11.267 1.305 ( 1.401 0.508 11.168) 11.267 1.401 ( -11.891 19.514 4.239) 23.242 1.401 ( 11.891 19.514 4.239) 23.242 1.632 ( -7.029 -2.595 3.148) 8.127 1.632 ( 7.029 -2.595 3.148) 8.127 1.857 ( -4.348 1.725 -2.827) 5.466 1.857 ( 4.348 1.725 -2.827) 5.466 1.982 ( -4.491 0.632 2.633) 5.244 1.982 ( 4.491 0.632 2.633) 5.244 2.063 ( -1.987 3.748 2.864) 5.118 2.063 ( 1.987 3.748 2.864) 5.118 2.369 ( -7.167 0.062 0.958) 7.231 2.369 ( 7.167 0.062 0.958) 7.231 2.470 ( -5.516 2.380 1.422) 6.174 2.470 ( 5.516 2.380 1.422) 6.174 2.585 ( -3.028 -1.712 -2.906) 4.532 2.585 ( 3.028 -1.712 -2.906) 4.532 2.779 ( -3.474 -0.446 10.139) 10.726 2.779 ( 3.474 -0.446 10.139) 10.726 2.980 ( -4.777 6.154 -4.341) 8.918 2.980 ( 4.777 6.154 -4.341) 8.918 3.394 ( -2.493 -6.254 7.618) 10.167 3.394 ( 2.493 -6.254 7.618) 10.167 3.572 ( -1.461 -3.379 -1.340) 3.918 3.572 ( 1.461 -3.379 -1.340) 3.918 3.679 ( -4.444 -1.789 0.082) 4.791 3.679 ( 4.444 -1.789 0.082) 4.791 3.760 ( -2.061 -2.963 -1.068) 3.764 3.760 ( 2.061 -2.963 -1.068) 3.764 3.952 ( -4.181 -5.195 0.733) 6.708 3.952 ( 4.181 -5.195 0.733) 6.708 4.023 ( -1.847 0.660 3.113) 3.680 4.023 ( 1.847 0.660 3.113) 3.680 4.220 ( -3.901 0.710 1.053) 4.103 4.220 ( 3.901 0.710 1.053) 4.103 4.436 ( -4.984 7.111 -2.544) 9.049 4.436 ( 4.984 7.111 -2.544) 9.049 4.526 ( -5.870 9.845 -1.568) 11.569 4.526 ( 5.870 9.845 -1.568) 11.569 4.872 ( -1.075 -7.700 -6.226) 9.960 4.872 ( 1.075 -7.700 -6.226) 9.960 5.074 ( -1.301 3.468 -1.606) 4.038 5.074 ( 1.301 3.468 -1.606) 4.038 5.224 ( -2.559 1.509 -9.498) 9.951 5.224 ( 2.559 1.509 -9.498) 9.951 5.355 ( -1.868 2.355 -3.561) 4.660 5.355 ( 1.868 2.355 -3.561) 4.660 5.449 ( -2.536 9.293 -3.700) 10.319 5.449 ( 2.536 9.293 -3.700) 10.319 5.684 ( -1.271 7.006 -2.631) 7.591 5.684 ( 1.271 7.006 -2.631) 7.591 6.239 ( -3.456 13.147 -0.781) 13.616 6.239 ( 3.456 13.147 -0.781) 13.616 6.683 ( -0.216 16.298 -5.089) 17.076 6.683 ( 0.216 16.298 -5.089) 17.076 6.780 ( -0.107 6.102 6.180) 8.686 6.780 ( 0.107 6.102 6.180) 8.686 7.405 ( -0.940 0.691 1.836) 2.176 7.405 ( 0.940 0.691 1.836) 2.176 7.516 ( -2.118 -0.749 5.168) 5.635 7.516 ( 2.118 -0.749 5.168) 5.635 7.675 ( -5.237 -0.824 12.481) 13.561 7.675 ( 5.237 -0.824 12.481) 13.561 7.911 ( -2.960 2.760 -3.901) 5.621 7.911 ( 2.960 2.760 -3.901) 5.621 8.156 ( -2.648 4.415 -0.572) 5.179 8.156 ( 2.648 4.415 -0.572) 5.179 8.245 ( -4.957 -0.121 -1.492) 5.178 8.245 ( 4.957 -0.121 -1.492) 5.178 8.570 ( -2.087 -4.337 1.197) 4.960 8.570 ( 2.087 -4.337 1.197) 4.960 9.262 ( -3.073 -4.037 -0.341) 5.085 9.262 ( 3.073 -4.037 -0.341) 5.085 9.530 ( -1.747 -2.926 0.331) 3.424 9.530 ( 1.747 -2.926 0.331) 3.424 10.437 ( -5.507 -2.996 0.172) 6.272 10.437 ( 5.507 -2.996 0.172) 6.272 10.481 ( -8.316 -19.502 -11.495) 24.116 10.481 ( 8.316 -19.502 -11.495) 24.116 10.640 ( -9.110 -17.429 -5.015) 20.295 10.640 ( 9.110 -17.429 -5.015) 20.295 11.130 ( -1.328 -5.766 -4.189) 7.250 11.130 ( 1.328 -5.766 -4.189) 7.250 15.776 ( -2.014 9.598 -3.713) 10.486 15.776 ( 2.014 9.598 -3.713) 10.486 16.024 ( -0.647 -3.057 -0.073) 3.126 16.024 ( 0.647 -3.057 -0.073) 3.126 16.190 ( -5.777 11.584 2.629) 13.209 16.190 ( 5.777 11.584 2.629) 13.209 16.346 ( -2.330 4.407 2.830) 5.732 16.346 ( 2.330 4.407 2.830) 5.732 16.416 ( -5.551 10.322 10.565) 15.779 16.416 ( 5.551 10.322 10.565) 15.779 16.632 ( -12.852 26.913 7.837) 30.837 16.632 ( 12.852 26.913 7.837) 30.837 18.193 ( -2.174 -0.323 -0.898) 2.374 18.193 ( 2.174 -0.323 -0.898) 2.374 18.770 ( -0.255 -3.811 6.824) 7.820 18.770 ( 0.255 -3.811 6.824) 7.820 19.088 ( -1.615 -10.291 5.505) 11.783 19.088 ( 1.615 -10.291 5.505) 11.783 19.393 ( -4.206 -6.508 -8.866) 11.775 19.393 ( 4.206 -6.508 -8.866) 11.775 ======================= Grid point 55 (22/60) ======================= q-point: ( 0.00 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 0.000 10.388 17.714) 20.535 0.919 ( 0.000 19.077 4.621) 19.628 0.962 ( 0.000 -1.213 -0.283) 1.246 1.192 ( 0.000 -3.536 1.096) 3.702 1.304 ( 0.000 2.297 10.541) 10.788 1.347 ( 0.000 0.355 13.472) 13.476 1.421 ( 0.000 1.962 11.485) 11.651 1.561 ( 0.000 17.086 0.247) 17.087 1.585 ( 0.000 -0.799 4.093) 4.170 1.678 ( 0.000 -3.723 7.896) 8.730 1.866 ( 0.000 4.589 -5.600) 7.240 2.045 ( 0.000 1.416 0.458) 1.488 2.047 ( 0.000 -5.412 3.752) 6.586 2.123 ( 0.000 3.346 -1.179) 3.548 2.218 ( 0.000 5.855 1.372) 6.014 2.225 ( 0.000 6.976 2.583) 7.438 2.255 ( 0.000 0.409 -1.785) 1.831 2.313 ( 0.000 3.828 -0.552) 3.868 2.374 ( 0.000 -7.383 0.676) 7.413 2.395 ( 0.000 -4.365 0.915) 4.460 2.413 ( 0.000 18.573 3.308) 18.866 2.777 ( 0.000 -0.222 7.565) 7.568 2.970 ( 0.000 8.148 10.386) 13.201 2.992 ( 0.000 3.385 2.097) 3.982 3.048 ( 0.000 5.648 -3.068) 6.427 3.127 ( 0.000 -10.095 4.542) 11.070 3.224 ( 0.000 -4.013 -1.824) 4.409 3.257 ( 0.000 -9.157 5.996) 10.946 3.275 ( 0.000 -5.850 -7.890) 9.822 3.488 ( 0.000 -5.432 3.373) 6.394 3.608 ( 0.000 -4.228 2.869) 5.110 3.703 ( 0.000 -5.306 5.344) 7.530 3.736 ( 0.000 -3.163 0.189) 3.169 3.820 ( 0.000 1.827 2.599) 3.177 3.890 ( 0.000 4.124 -5.402) 6.796 3.926 ( 0.000 5.822 -2.678) 6.408 3.955 ( 0.000 1.802 2.195) 2.840 4.035 ( 0.000 5.203 -0.121) 5.204 4.208 ( 0.000 5.936 0.287) 5.943 4.358 ( 0.000 -0.453 7.640) 7.653 4.429 ( 0.000 2.328 -8.314) 8.634 4.537 ( 0.000 -13.492 -3.378) 13.909 4.577 ( 0.000 10.270 -0.580) 10.286 4.598 ( 0.000 -1.608 1.230) 2.024 4.737 ( 0.000 0.982 -1.066) 1.450 5.079 ( 0.000 6.958 -8.597) 11.060 5.135 ( 0.000 0.186 -10.192) 10.194 5.176 ( 0.000 5.756 -5.291) 7.818 5.184 ( 0.000 4.871 -2.547) 5.496 5.292 ( 0.000 1.996 -6.272) 6.582 5.299 ( 0.000 -0.873 -4.220) 4.309 5.348 ( 0.000 -4.550 -4.827) 6.633 5.634 ( 0.000 15.767 -1.008) 15.799 5.821 ( 0.000 16.838 -5.794) 17.807 5.877 ( 0.000 10.655 -0.834) 10.688 5.936 ( 0.000 15.505 0.402) 15.510 6.464 ( 0.000 15.896 0.684) 15.911 6.755 ( 0.000 10.567 -0.408) 10.575 6.824 ( 0.000 10.750 -14.096) 17.728 6.867 ( 0.000 7.853 4.268) 8.938 6.894 ( 0.000 6.581 7.747) 10.165 7.126 ( 0.000 18.848 -6.228) 19.850 7.341 ( 0.000 -2.696 4.656) 5.380 7.464 ( 0.000 0.987 3.695) 3.824 7.493 ( 0.000 0.204 2.956) 2.963 7.553 ( 0.000 -0.491 5.469) 5.491 7.567 ( 0.000 -0.869 5.649) 5.715 7.770 ( 0.000 -11.939 18.557) 22.066 7.957 ( 0.000 6.001 -5.004) 7.814 8.063 ( 0.000 -0.719 -3.121) 3.203 8.110 ( 0.000 4.747 1.040) 4.860 8.162 ( 0.000 4.277 -6.869) 8.091 8.254 ( 0.000 -1.099 4.386) 4.522 8.357 ( 0.000 6.502 1.323) 6.636 8.377 ( 0.000 -2.673 -0.539) 2.727 8.597 ( 0.000 -7.712 -0.228) 7.715 9.037 ( 0.000 -7.886 1.003) 7.949 9.359 ( 0.000 2.567 -0.020) 2.567 9.434 ( 0.000 -9.075 -1.363) 9.177 9.487 ( 0.000 1.724 -0.553) 1.811 9.499 ( 0.000 -0.776 3.476) 3.562 10.200 ( 0.000 -24.384 -4.280) 24.756 10.229 ( 0.000 -11.262 -6.148) 12.831 10.298 ( 0.000 -2.778 -2.525) 3.754 10.452 ( 0.000 -7.433 1.045) 7.506 10.568 ( 0.000 -7.578 4.033) 8.585 10.962 ( 0.000 -10.045 -5.042) 11.239 11.019 ( 0.000 -9.692 -2.627) 10.041 15.821 ( 0.000 1.667 -0.076) 1.669 15.927 ( 0.000 -0.950 -0.060) 0.952 15.943 ( 0.000 -1.912 4.210) 4.623 15.962 ( 0.000 -2.380 0.120) 2.383 16.354 ( 0.000 20.550 1.547) 20.608 16.402 ( 0.000 7.838 2.204) 8.142 16.420 ( 0.000 8.957 4.753) 10.139 16.498 ( 0.000 6.118 5.985) 8.558 16.554 ( 0.000 10.222 13.308) 16.781 16.915 ( 0.000 22.192 -0.963) 22.212 17.034 ( 0.000 30.957 -3.101) 31.112 17.833 ( 0.000 10.449 -21.908) 24.273 18.160 ( 0.000 -2.869 -5.103) 5.854 18.291 ( 0.000 -0.147 -7.428) 7.429 18.672 ( 0.000 -6.464 6.273) 9.008 18.736 ( 0.000 -3.729 11.087) 11.697 18.788 ( 0.000 -13.847 -2.399) 14.054 18.802 ( 0.000 -14.490 14.491) 20.493 18.880 ( 0.000 -7.294 10.052) 12.420 19.326 ( 0.000 -9.285 -8.609) 12.662 ======================= Grid point 56 (23/60) ======================= q-point: ( 0.25 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( -2.281 15.388 5.264) 16.423 0.918 ( -3.448 2.021 0.220) 4.002 0.950 ( 4.736 11.122 16.006) 20.058 1.209 ( -2.903 1.368 7.807) 8.441 1.243 ( -2.087 1.479 8.735) 9.102 1.314 ( -1.270 -1.407 10.602) 10.770 1.483 ( 4.300 1.417 9.453) 10.481 1.587 ( 0.025 1.493 3.491) 3.797 1.637 ( 6.404 12.340 -0.274) 13.905 1.709 ( 3.288 -4.356 6.431) 8.434 1.887 ( 2.504 5.710 -3.434) 7.118 1.967 ( -5.587 -0.416 0.478) 5.623 2.037 ( -2.353 -3.218 3.166) 5.091 2.097 ( -3.713 4.940 0.949) 6.252 2.161 ( -3.075 5.408 -0.132) 6.223 2.192 ( -3.680 8.522 -1.922) 9.479 2.288 ( 2.742 -3.980 1.475) 5.053 2.322 ( 0.727 0.315 1.640) 1.821 2.438 ( 4.629 0.400 0.454) 4.669 2.447 ( 5.743 -6.195 -0.871) 8.492 2.475 ( 6.339 13.174 2.644) 14.857 2.752 ( -3.195 -0.348 7.158) 7.847 2.883 ( -9.129 6.569 4.099) 11.971 2.910 ( -6.100 5.995 9.676) 12.914 3.061 ( 1.787 5.349 -2.849) 6.318 3.138 ( -1.115 -1.089 -1.528) 2.183 3.198 ( 0.975 -5.728 5.066) 7.708 3.249 ( -0.673 -9.468 7.492) 12.093 3.355 ( 5.760 -7.092 -4.725) 10.286 3.494 ( -0.771 -7.219 0.124) 7.261 3.642 ( 3.445 -3.118 0.043) 4.647 3.692 ( -1.815 -3.659 0.530) 4.118 3.728 ( -0.502 0.409 0.847) 1.066 3.769 ( -2.893 1.682 2.551) 4.208 3.872 ( -2.325 1.628 -1.029) 3.019 3.903 ( -2.788 2.933 0.845) 4.134 3.981 ( 4.736 -0.302 0.596) 4.782 4.086 ( 2.441 4.921 2.925) 6.224 4.226 ( 1.679 4.892 -0.317) 5.182 4.305 ( -3.878 0.099 1.396) 4.123 4.478 ( 3.726 3.358 -3.489) 6.110 4.542 ( 0.369 -9.889 -3.103) 10.371 4.576 ( 0.310 1.557 -0.237) 1.605 4.608 ( -0.281 1.577 1.331) 2.083 4.774 ( 4.734 3.495 -3.787) 6.998 5.029 ( -6.296 11.986 -7.320) 15.391 5.108 ( -0.935 -0.402 -8.164) 8.227 5.135 ( -1.875 1.624 -5.520) 6.052 5.245 ( 3.194 3.815 -4.619) 6.789 5.285 ( -0.085 -0.503 -5.307) 5.331 5.312 ( 0.456 0.938 -5.331) 5.432 5.339 ( -0.860 -3.299 -4.915) 5.982 5.664 ( 3.222 15.777 -1.432) 16.166 5.799 ( -2.598 15.774 -4.583) 16.630 5.884 ( 0.751 12.234 -1.223) 12.318 5.923 ( -1.198 15.202 -0.050) 15.249 6.482 ( 2.000 15.907 0.548) 16.042 6.632 ( -7.166 13.696 -2.228) 15.617 6.870 ( 0.557 7.488 5.982) 9.600 6.890 ( -0.348 7.016 7.067) 9.965 6.951 ( 7.314 10.016 -10.895) 16.508 7.108 ( -2.036 16.512 -7.186) 18.122 7.366 ( 2.608 -1.359 5.321) 6.079 7.455 ( -1.100 0.931 4.522) 4.746 7.493 ( 0.034 0.152 2.938) 2.942 7.525 ( -1.963 -1.408 4.878) 5.443 7.599 ( 2.599 -0.286 6.900) 7.379 7.727 ( -4.032 -6.151 16.384) 17.959 7.956 ( 0.451 4.872 -5.030) 7.017 8.046 ( -3.750 4.021 -3.397) 6.463 8.120 ( 4.416 -0.396 -2.214) 4.956 8.209 ( 3.194 5.228 -3.547) 7.080 8.253 ( 0.725 -0.387 2.011) 2.172 8.340 ( -1.569 6.786 0.519) 6.985 8.419 ( 2.217 -6.805 0.286) 7.163 8.544 ( -5.149 -6.499 0.742) 8.325 9.074 ( 3.791 -7.619 0.246) 8.513 9.253 ( -6.545 -0.419 0.550) 6.581 9.438 ( 0.397 -7.671 -0.809) 7.723 9.462 ( -0.782 -2.108 1.018) 2.468 9.725 ( 16.804 -6.863 -0.892) 18.173 10.147 ( -5.330 -23.108 -4.924) 24.221 10.279 ( 4.564 -11.543 -4.505) 13.205 10.327 ( 2.938 -3.106 -2.409) 4.907 10.439 ( -1.485 -7.100 0.626) 7.281 10.520 ( -5.271 -7.184 3.183) 9.461 10.963 ( 0.317 -9.576 -4.364) 10.528 11.005 ( -1.480 -9.411 -2.660) 9.891 15.830 ( 1.031 1.567 0.077) 1.877 15.895 ( -2.328 0.149 1.087) 2.573 15.959 ( 0.681 -2.499 2.056) 3.307 15.963 ( 0.161 -2.532 0.560) 2.598 16.397 ( 2.945 13.847 2.728) 14.417 16.413 ( 1.427 9.495 3.000) 10.059 16.436 ( 1.496 9.065 4.911) 10.418 16.487 ( -1.126 6.173 5.753) 8.513 16.581 ( 4.594 14.735 10.418) 18.621 16.874 ( -4.866 21.531 -0.394) 22.078 17.084 ( 5.917 31.646 -3.211) 32.354 17.624 ( -21.328 21.902 -14.453) 33.815 18.151 ( -0.279 -2.543 -5.298) 5.883 18.213 ( -4.106 -2.411 -4.156) 6.320 18.668 ( -0.311 -6.435 6.428) 9.101 18.677 ( -1.604 -5.343 8.026) 9.774 18.802 ( 0.579 -14.719 10.707) 18.210 18.814 ( 0.109 -14.977 12.122) 19.269 19.066 ( 12.801 -8.368 -3.889) 15.781 19.307 ( -2.312 -9.500 -8.511) 12.963 ======================= Grid point 57 (24/60) ======================= q-point: (-0.50 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( -1.317 9.446 2.284) 9.807 0.866 ( 1.317 9.446 2.284) 9.807 1.072 ( -8.332 8.165 15.345) 19.276 1.072 ( 8.332 8.165 15.345) 19.276 1.283 ( -2.531 -1.543 7.256) 7.838 1.283 ( 2.531 -1.543 7.256) 7.838 1.553 ( -3.470 1.689 5.478) 6.701 1.553 ( 3.470 1.689 5.478) 6.701 1.738 ( -2.982 0.862 1.642) 3.511 1.738 ( 2.982 0.862 1.642) 3.511 1.914 ( -0.921 3.046 -0.473) 3.218 1.914 ( 0.921 3.046 -0.473) 3.218 2.018 ( -3.210 5.278 2.765) 6.768 2.018 ( 3.210 5.278 2.765) 6.768 2.146 ( -1.156 4.042 -1.961) 4.639 2.146 ( 1.156 4.042 -1.961) 4.639 2.321 ( -1.006 -2.954 2.863) 4.235 2.321 ( 1.006 -2.954 2.863) 4.235 2.503 ( -0.922 -3.883 -2.653) 4.792 2.503 ( 0.922 -3.883 -2.653) 4.792 2.627 ( -10.068 7.992 2.297) 13.058 2.627 ( 10.068 7.992 2.297) 13.058 2.813 ( -2.881 5.730 11.438) 13.114 2.813 ( 2.881 5.730 11.438) 13.114 3.102 ( -2.479 4.944 -3.478) 6.534 3.102 ( 2.479 4.944 -3.478) 6.534 3.230 ( -1.627 -8.821 8.684) 12.485 3.230 ( 1.627 -8.821 8.684) 12.485 3.448 ( -4.279 -7.268 -2.779) 8.880 3.448 ( 4.279 -7.268 -2.779) 8.880 3.669 ( -0.260 -0.748 -1.775) 1.944 3.669 ( 0.260 -0.748 -1.775) 1.944 3.738 ( -2.077 2.005 -0.585) 2.946 3.738 ( 2.077 2.005 -0.585) 2.946 3.860 ( -1.395 -2.415 3.331) 4.344 3.860 ( 1.395 -2.415 3.331) 4.344 4.069 ( -4.152 1.863 3.993) 6.055 4.069 ( 4.152 1.863 3.993) 6.055 4.256 ( -1.814 2.701 -1.332) 3.515 4.256 ( 1.814 2.701 -1.332) 3.515 4.533 ( -1.918 0.933 -2.377) 3.194 4.533 ( 1.918 0.933 -2.377) 3.194 4.588 ( -1.162 -3.739 0.233) 3.922 4.588 ( 1.162 -3.739 0.233) 3.922 4.894 ( -8.092 9.879 -6.212) 14.201 4.894 ( 8.092 9.879 -6.212) 14.201 5.109 ( -0.910 0.244 -6.596) 6.663 5.109 ( 0.910 0.244 -6.596) 6.663 5.282 ( -0.859 2.003 -4.867) 5.333 5.282 ( 0.859 2.003 -4.867) 5.333 5.321 ( -0.988 -1.475 -5.354) 5.640 5.321 ( 0.988 -1.475 -5.354) 5.640 5.734 ( -4.337 15.517 -2.682) 16.334 5.734 ( 4.337 15.517 -2.682) 16.334 5.902 ( -1.171 14.090 -0.976) 14.172 5.902 ( 1.171 14.090 -0.976) 14.172 6.535 ( -4.083 15.556 -0.202) 16.085 6.535 ( 4.083 15.556 -0.202) 16.085 6.881 ( -0.626 7.212 6.671) 9.844 6.881 ( 0.626 7.212 6.671) 9.844 7.053 ( -4.318 12.674 -9.234) 16.264 7.053 ( 4.318 12.674 -9.234) 16.264 7.419 ( -2.928 -0.005 5.893) 6.581 7.419 ( 2.928 -0.005 5.893) 6.581 7.499 ( -0.827 -0.402 3.507) 3.626 7.499 ( 0.827 -0.402 3.507) 3.626 7.655 ( -3.772 -1.092 10.723) 11.419 7.655 ( 3.772 -1.092 10.723) 11.419 7.985 ( -2.789 4.181 -4.587) 6.804 7.985 ( 2.789 4.181 -4.587) 6.804 8.203 ( -3.513 -1.127 -0.784) 3.771 8.203 ( 3.513 -1.127 -0.784) 3.771 8.300 ( -3.095 5.917 -1.998) 6.970 8.300 ( 3.095 5.917 -1.998) 6.970 8.457 ( -3.584 -5.907 1.681) 7.111 8.457 ( 3.584 -5.907 1.681) 7.111 9.154 ( -5.040 -5.635 0.175) 7.562 9.154 ( 5.040 -5.635 0.175) 7.562 9.448 ( -0.743 -4.851 0.038) 4.907 9.448 ( 0.743 -4.851 0.038) 4.907 9.996 ( -12.398 -19.461 -3.802) 23.386 9.996 ( 12.398 -19.461 -3.802) 23.386 10.366 ( -2.033 -8.568 -4.170) 9.743 10.366 ( 2.033 -8.568 -4.170) 9.743 10.419 ( -2.621 -4.746 2.545) 5.989 10.419 ( 2.621 -4.746 2.545) 5.989 10.977 ( -1.329 -9.129 -3.175) 9.756 10.977 ( 1.329 -9.129 -3.175) 9.756 15.856 ( -1.933 1.127 0.540) 2.302 15.856 ( 1.933 1.127 0.540) 2.302 15.965 ( -0.069 -2.670 1.164) 2.914 15.965 ( 0.069 -2.670 1.164) 2.914 16.426 ( -0.832 9.686 4.553) 10.735 16.426 ( 0.832 9.686 4.553) 10.735 16.461 ( -1.661 6.492 5.436) 8.629 16.461 ( 1.661 6.492 5.436) 8.629 16.735 ( -10.496 20.355 2.866) 23.081 16.735 ( 10.496 20.355 2.866) 23.081 17.266 ( -15.833 31.612 -5.048) 35.714 17.266 ( 15.833 31.612 -5.048) 35.714 18.166 ( -1.763 -3.157 -5.031) 6.195 18.166 ( 1.763 -3.157 -5.031) 6.195 18.666 ( -0.129 -6.100 7.076) 9.343 18.666 ( 0.129 -6.100 7.076) 9.343 18.811 ( -0.407 -14.845 11.838) 18.991 18.811 ( 0.407 -14.845 11.838) 18.991 19.234 ( -6.399 -9.743 -7.769) 14.009 19.234 ( 6.399 -9.743 -7.769) 14.009 ======================= Grid point 60 (25/60) ======================= q-point: ( 0.00 0.38 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 0.000 5.327 -1.084) 5.436 1.110 ( 0.000 8.334 14.734) 16.928 1.142 ( 0.000 -1.112 1.008) 1.501 1.264 ( 0.000 3.125 6.481) 7.195 1.315 ( 0.000 12.227 5.240) 13.303 1.352 ( 0.000 0.347 14.053) 14.058 1.509 ( 0.000 -6.558 9.479) 11.527 1.553 ( 0.000 8.107 8.315) 11.613 1.687 ( 0.000 4.889 6.774) 8.354 1.718 ( 0.000 1.810 -4.119) 4.499 1.880 ( 0.000 -8.039 -0.138) 8.040 1.937 ( 0.000 -2.947 2.344) 3.766 2.045 ( 0.000 -1.073 -1.939) 2.216 2.089 ( 0.000 -7.039 -3.932) 8.062 2.147 ( 0.000 -0.195 -2.907) 2.913 2.230 ( 0.000 -5.984 3.823) 7.101 2.312 ( 0.000 2.069 5.035) 5.443 2.330 ( 0.000 -0.634 3.791) 3.844 2.419 ( 0.000 6.211 -3.415) 7.088 2.461 ( 0.000 6.867 -2.915) 7.460 2.721 ( 0.000 9.497 7.467) 12.081 2.761 ( 0.000 -0.358 5.488) 5.500 2.923 ( 0.000 -8.997 4.840) 10.217 3.001 ( 0.000 -6.889 6.949) 9.785 3.117 ( 0.000 -0.282 1.271) 1.302 3.155 ( 0.000 -0.833 -3.791) 3.881 3.173 ( 0.000 6.736 4.188) 7.931 3.229 ( 0.000 3.423 -0.741) 3.502 3.262 ( 0.000 14.770 4.412) 15.415 3.363 ( 0.000 -4.470 3.464) 5.655 3.510 ( 0.000 -5.889 5.254) 7.892 3.612 ( 0.000 -3.179 4.057) 5.155 3.675 ( 0.000 -2.561 -1.756) 3.105 3.851 ( 0.000 1.999 -2.577) 3.261 3.917 ( 0.000 -0.060 -6.883) 6.884 4.060 ( 0.000 6.580 6.415) 9.189 4.105 ( 0.000 1.681 -1.158) 2.041 4.115 ( 0.000 -2.415 -2.763) 3.670 4.225 ( 0.000 0.819 2.541) 2.670 4.340 ( 0.000 -1.141 2.111) 2.399 4.393 ( 0.000 7.502 1.516) 7.654 4.413 ( 0.000 -4.232 -4.113) 5.902 4.543 ( 0.000 -3.388 -2.108) 3.990 4.733 ( 0.000 -2.834 -0.492) 2.876 4.790 ( 0.000 9.921 -1.841) 10.090 5.085 ( 0.000 -2.018 -8.841) 9.069 5.152 ( 0.000 1.392 -8.744) 8.854 5.190 ( 0.000 -3.948 -5.892) 7.093 5.196 ( 0.000 -2.061 -5.874) 6.225 5.254 ( 0.000 -4.037 -5.956) 7.195 5.357 ( 0.000 5.021 -3.610) 6.184 5.420 ( 0.000 5.199 -5.778) 7.772 6.012 ( 0.000 20.154 -1.533) 20.212 6.101 ( 0.000 10.060 -0.037) 10.060 6.126 ( 0.000 11.435 -4.546) 12.305 6.223 ( 0.000 11.100 0.214) 11.102 6.798 ( 0.000 16.497 -0.146) 16.498 6.945 ( 0.000 7.229 -0.223) 7.233 6.975 ( 0.000 5.078 -5.292) 7.334 7.021 ( 0.000 7.216 5.690) 9.189 7.050 ( 0.000 8.835 7.728) 11.737 7.268 ( 0.000 -4.556 6.168) 7.668 7.312 ( 0.000 -2.981 -5.300) 6.081 7.431 ( 0.000 -4.674 7.834) 9.122 7.494 ( 0.000 0.255 3.782) 3.790 7.544 ( 0.000 -2.211 4.046) 4.610 7.548 ( 0.000 0.143 6.332) 6.333 7.631 ( 0.000 -1.758 9.807) 9.963 8.057 ( 0.000 0.305 -2.883) 2.899 8.071 ( 0.000 3.864 -4.431) 5.879 8.198 ( 0.000 3.139 0.330) 3.156 8.212 ( 0.000 -0.592 0.807) 1.001 8.270 ( 0.000 3.222 -5.459) 6.339 8.319 ( 0.000 -2.311 -0.372) 2.341 8.453 ( 0.000 -4.981 -0.761) 5.039 8.453 ( 0.000 1.668 1.027) 1.959 8.891 ( 0.000 -3.252 0.719) 3.331 9.214 ( 0.000 -12.170 -1.326) 12.242 9.445 ( 0.000 4.799 -1.306) 4.974 9.507 ( 0.000 3.128 2.127) 3.783 9.512 ( 0.000 0.341 0.082) 0.351 9.863 ( 0.000 -6.535 -2.051) 6.850 9.961 ( 0.000 -14.368 -6.432) 15.742 10.183 ( 0.000 -13.525 -2.286) 13.717 10.336 ( 0.000 3.703 -0.246) 3.711 10.533 ( 0.000 2.570 1.406) 2.930 10.737 ( 0.000 -12.035 -3.944) 12.665 10.817 ( 0.000 -9.800 -1.921) 9.986 15.848 ( 0.000 1.275 1.133) 1.705 15.906 ( 0.000 -0.797 1.067) 1.332 15.912 ( 0.000 -1.089 2.832) 3.035 15.916 ( 0.000 -2.087 1.130) 2.373 16.539 ( 0.000 5.158 5.630) 7.636 16.542 ( 0.000 5.084 6.177) 8.000 16.617 ( 0.000 5.042 8.829) 10.167 16.629 ( 0.000 5.623 11.286) 12.609 16.936 ( 0.000 24.359 0.196) 24.360 17.398 ( 0.000 24.385 -2.016) 24.469 17.578 ( 0.000 14.219 -4.551) 14.929 17.970 ( 0.000 3.834 -14.668) 15.161 18.072 ( 0.000 -0.682 -9.939) 9.963 18.272 ( 0.000 -1.599 -10.340) 10.463 18.469 ( 0.000 -15.856 -0.788) 15.876 18.530 ( 0.000 -7.446 4.679) 8.794 18.593 ( 0.000 -3.745 16.593) 17.010 18.683 ( 0.000 -1.027 12.170) 12.213 18.773 ( 0.000 -4.461 7.972) 9.135 19.052 ( 0.000 -17.405 -5.314) 18.198 ======================= Grid point 61 (26/60) ======================= q-point: ( 0.25 0.38 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 2.246 7.133 -0.536) 7.497 1.123 ( 0.876 7.886 12.741) 15.009 1.180 ( 3.170 0.142 2.242) 3.886 1.234 ( -3.435 12.248 4.421) 13.466 1.287 ( -1.153 0.644 8.777) 8.876 1.314 ( -3.646 2.935 13.594) 14.377 1.545 ( 3.803 -7.525 7.457) 11.256 1.577 ( 2.666 6.895 7.476) 10.514 1.677 ( -1.413 4.390 5.817) 7.424 1.727 ( -1.494 -1.714 -1.462) 2.703 1.881 ( -0.372 -6.141 0.506) 6.173 1.910 ( -0.769 -5.376 1.481) 5.629 2.032 ( 2.840 2.935 -2.530) 4.804 2.120 ( -1.848 -0.148 -2.816) 3.372 2.188 ( 3.255 -3.503 2.518) 5.404 2.244 ( -3.454 1.223 1.338) 3.901 2.282 ( 5.687 -4.006 0.396) 6.968 2.330 ( -0.824 -3.908 3.949) 5.616 2.376 ( -5.007 6.769 -4.203) 9.410 2.459 ( -0.509 2.806 -2.501) 3.793 2.722 ( 0.116 7.043 7.640) 10.392 2.749 ( -1.210 0.845 6.301) 6.471 2.923 ( 0.126 -6.623 4.541) 8.031 2.990 ( -1.987 -6.530 6.787) 9.626 3.122 ( 0.702 4.377 3.481) 5.637 3.163 ( -0.496 6.190 4.092) 7.437 3.167 ( -0.054 6.512 3.504) 7.395 3.226 ( -2.001 5.135 1.525) 5.718 3.258 ( 3.550 -0.120 -2.563) 4.380 3.360 ( -0.708 -4.695 0.910) 4.834 3.542 ( 3.207 -6.503 3.190) 7.921 3.654 ( -2.270 -3.995 -1.237) 4.758 3.708 ( 8.669 1.977 2.198) 9.159 3.817 ( -1.626 3.434 -2.426) 4.508 3.945 ( -3.540 3.814 -0.385) 5.217 3.968 ( -0.123 0.045 -0.546) 0.561 4.065 ( -7.334 10.619 -1.168) 12.958 4.149 ( -0.231 -1.916 4.094) 4.526 4.212 ( 1.722 -9.559 -0.090) 9.713 4.333 ( 0.245 2.661 -1.113) 2.895 4.393 ( 0.948 2.391 0.550) 2.630 4.474 ( 2.940 -3.768 0.346) 4.792 4.525 ( -1.164 -1.890 -3.508) 4.151 4.652 ( -4.835 -1.380 1.358) 5.208 4.918 ( 9.969 8.404 -3.959) 13.626 5.096 ( 0.888 -0.247 -8.563) 8.612 5.131 ( -1.576 1.272 -9.003) 9.228 5.192 ( -0.942 -0.556 -5.667) 5.772 5.243 ( 3.539 -2.719 -4.850) 6.591 5.252 ( 1.079 -3.853 -6.785) 7.877 5.303 ( -5.114 5.142 -4.559) 8.566 5.402 ( -2.297 3.053 -5.400) 6.615 6.023 ( 1.214 18.483 -1.568) 18.590 6.082 ( -1.600 11.842 -1.746) 12.077 6.148 ( 1.839 10.949 -2.187) 11.316 6.211 ( -1.231 11.232 -0.021) 11.299 6.810 ( 1.341 15.798 -0.244) 15.857 6.889 ( -3.189 10.764 -1.304) 11.301 7.021 ( 0.816 7.094 6.690) 9.786 7.037 ( 0.592 6.760 6.015) 9.068 7.073 ( 4.685 3.816 -3.283) 6.877 7.240 ( -2.950 -2.436 -0.475) 3.855 7.328 ( 1.497 -4.837 0.824) 5.130 7.404 ( -2.479 -5.530 6.983) 9.246 7.502 ( 0.719 1.029 4.272) 4.452 7.525 ( -0.657 0.584 4.541) 4.626 7.586 ( 2.326 -2.355 6.407) 7.212 7.631 ( -0.180 -2.604 9.621) 9.969 8.039 ( -0.249 2.651 -3.921) 4.739 8.102 ( 0.710 0.671 -2.871) 3.033 8.131 ( -2.606 1.503 -1.983) 3.603 8.207 ( -2.940 -2.825 1.672) 4.407 8.309 ( 4.165 2.962 -3.406) 6.142 8.350 ( 2.401 0.262 -1.149) 2.674 8.424 ( -1.917 -2.155 0.376) 2.909 8.449 ( -1.664 0.765 -0.731) 1.972 8.948 ( 6.191 -1.976 0.617) 6.527 9.247 ( 2.723 -9.352 -1.276) 9.824 9.297 ( -10.443 2.764 0.521) 10.816 9.427 ( -4.394 -1.602 0.464) 4.699 9.661 ( 7.289 0.390 -0.485) 7.315 9.832 ( -3.002 -5.769 -2.413) 6.936 10.012 ( 4.917 -13.862 -5.237) 15.613 10.166 ( -2.146 -14.152 -2.492) 14.529 10.367 ( 3.270 4.238 -0.171) 5.356 10.505 ( -3.037 3.202 0.986) 4.522 10.747 ( 1.154 -11.480 -3.423) 12.034 10.804 ( -1.383 -9.917 -2.082) 10.227 15.854 ( 0.680 1.111 1.221) 1.786 15.891 ( -1.155 -0.119 1.669) 2.033 15.916 ( 0.113 -2.046 1.237) 2.394 15.918 ( 0.193 -1.563 1.955) 2.510 16.549 ( 1.125 5.142 6.090) 8.049 16.555 ( 1.353 5.076 6.919) 8.687 16.605 ( -1.288 5.050 8.455) 9.932 16.616 ( -1.364 5.362 10.558) 11.920 17.010 ( 7.854 23.798 -0.507) 25.066 17.339 ( -6.594 23.225 -2.232) 24.246 17.644 ( 7.367 15.253 -5.152) 17.705 17.972 ( -0.810 11.309 -14.425) 18.348 18.060 ( -1.267 -2.325 -10.014) 10.358 18.122 ( -12.195 -3.856 -8.238) 15.214 18.500 ( 1.765 -11.513 2.297) 11.871 18.531 ( -0.047 -8.059 4.319) 9.143 18.592 ( 0.077 -3.379 16.640) 16.980 18.629 ( -2.538 -1.506 15.424) 15.704 18.879 ( 7.272 -9.934 1.226) 12.372 19.036 ( -1.880 -16.924 -4.847) 17.705 ======================= Grid point 62 (27/60) ======================= q-point: (-0.50 0.38 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( -4.783 10.081 1.720) 11.290 1.077 ( 4.783 10.081 1.720) 11.290 1.223 ( -2.882 5.326 10.489) 12.111 1.223 ( 2.882 5.326 10.489) 12.111 1.266 ( -1.834 1.422 9.045) 9.338 1.266 ( 1.834 1.422 9.045) 9.338 1.626 ( -4.167 -0.092 5.060) 6.556 1.626 ( 4.167 -0.092 5.060) 6.556 1.647 ( -5.434 -2.247 3.914) 7.063 1.647 ( 5.434 -2.247 3.914) 7.063 1.903 ( -1.436 -3.344 0.975) 3.767 1.903 ( 1.436 -3.344 0.975) 3.767 2.074 ( -2.442 1.163 -1.321) 3.011 2.074 ( 2.442 1.163 -1.321) 3.011 2.255 ( -1.425 1.152 0.185) 1.842 2.255 ( 1.425 1.152 0.185) 1.842 2.268 ( -3.445 0.715 2.305) 4.206 2.268 ( 3.445 0.715 2.305) 4.206 2.416 ( -5.003 -3.610 -4.593) 7.691 2.416 ( 5.003 -3.610 -4.593) 7.691 2.729 ( -0.823 3.302 8.009) 8.702 2.729 ( 0.823 3.302 8.009) 8.702 2.941 ( -2.340 -3.395 5.270) 6.691 2.941 ( 2.340 -3.395 5.270) 6.691 3.139 ( -1.333 7.957 10.313) 13.094 3.139 ( 1.333 7.957 10.313) 13.094 3.194 ( -2.081 2.937 -1.259) 3.814 3.194 ( 2.081 2.937 -1.259) 3.814 3.326 ( -3.255 -3.771 -2.673) 5.653 3.326 ( 3.255 -3.771 -2.673) 5.653 3.602 ( -3.368 -6.299 -0.066) 7.143 3.602 ( 3.368 -6.299 -0.066) 7.143 3.821 ( -4.040 5.429 -0.364) 6.777 3.821 ( 4.040 5.429 -0.364) 6.777 3.906 ( -8.634 6.854 0.872) 11.059 3.906 ( 8.634 6.854 0.872) 11.059 4.060 ( -6.481 -2.532 2.095) 7.267 4.060 ( 6.481 -2.532 2.095) 7.267 4.298 ( -4.698 -2.244 -1.289) 5.364 4.298 ( 4.698 -2.244 -1.289) 5.364 4.436 ( -3.597 -2.178 -0.745) 4.270 4.436 ( 3.597 -2.178 -0.745) 4.270 4.575 ( -4.194 -1.442 0.616) 4.477 4.575 ( 4.194 -1.442 0.616) 4.477 5.088 ( -6.488 6.387 -8.279) 12.306 5.088 ( 6.488 6.387 -8.279) 12.306 5.122 ( -3.907 2.348 -5.327) 7.011 5.122 ( 3.907 2.348 -5.327) 7.011 5.248 ( -0.622 -1.787 -5.875) 6.172 5.248 ( 0.622 -1.787 -5.875) 6.172 5.337 ( -4.853 -0.229 -5.550) 7.376 5.337 ( 4.853 -0.229 -5.550) 7.376 6.051 ( -1.815 14.959 -1.808) 15.177 6.051 ( 1.815 14.959 -1.808) 15.177 6.182 ( -1.939 11.185 -0.770) 11.378 6.182 ( 1.939 11.185 -0.770) 11.378 6.842 ( -2.223 13.887 -0.601) 14.077 6.842 ( 2.223 13.887 -0.601) 14.077 7.033 ( -0.567 7.727 7.647) 10.886 7.033 ( 0.567 7.727 7.647) 10.886 7.168 ( -5.095 -0.441 -5.049) 7.186 7.168 ( 5.095 -0.441 -5.049) 7.186 7.361 ( -2.250 -5.862 5.100) 8.089 7.361 ( 2.250 -5.862 5.100) 8.089 7.515 ( -0.658 1.241 4.616) 4.825 7.515 ( 0.658 1.241 4.616) 4.825 7.619 ( -1.287 -2.961 8.091) 8.712 7.619 ( 1.287 -2.961 8.091) 8.712 8.059 ( -2.477 2.663 -3.642) 5.147 8.059 ( 2.477 2.663 -3.642) 5.147 8.155 ( -2.657 -3.068 -0.255) 4.067 8.155 ( 2.657 -3.068 -0.255) 4.067 8.371 ( -1.945 0.288 -0.763) 2.110 8.371 ( 1.945 0.288 -0.763) 2.110 8.408 ( -1.843 1.746 -1.460) 2.928 8.408 ( 1.843 1.746 -1.460) 2.928 9.096 ( -10.227 1.122 0.405) 10.297 9.096 ( 10.227 1.122 0.405) 10.297 9.337 ( -5.371 -6.413 -0.083) 8.365 9.337 ( 5.371 -6.413 -0.083) 8.366 9.764 ( -4.716 -3.235 -1.814) 5.999 9.764 ( 4.716 -3.235 -1.814) 5.999 10.104 ( -4.819 -14.146 -3.612) 15.375 10.104 ( 4.819 -14.146 -3.612) 15.375 10.437 ( -4.302 4.229 0.315) 6.041 10.437 ( 4.302 4.229 0.315) 6.041 10.774 ( -1.790 -10.489 -2.600) 10.954 10.774 ( 1.790 -10.489 -2.600) 10.954 15.871 ( -1.139 0.624 1.458) 1.952 15.871 ( 1.139 0.624 1.458) 1.952 15.918 ( -0.079 -1.894 1.544) 2.444 15.918 ( 0.079 -1.894 1.544) 2.444 16.574 ( -1.316 5.219 7.195) 8.986 16.574 ( 1.316 5.219 7.195) 8.986 16.587 ( -1.485 4.986 8.849) 10.265 16.587 ( 1.485 4.986 8.849) 10.265 17.181 ( -10.489 22.632 -1.795) 25.009 17.181 ( 10.489 22.632 -1.795) 25.010 17.825 ( -12.552 17.901 -7.837) 23.225 17.825 ( 12.552 17.901 -7.837) 23.225 18.039 ( -1.055 -5.071 -10.117) 11.366 18.039 ( 1.055 -5.071 -10.117) 11.366 18.522 ( -0.932 -8.721 4.368) 9.799 18.522 ( 0.932 -8.721 4.368) 9.799 18.602 ( -0.968 -3.095 15.999) 16.324 18.602 ( 0.968 -3.095 15.999) 16.324 18.983 ( -4.346 -14.880 -3.110) 15.811 18.983 ( 4.346 -14.880 -3.110) 15.811 ======================= Grid point 65 (28/60) ======================= q-point: ( 0.00 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 0.000 -3.890 -0.493) 3.921 1.105 ( 0.000 3.890 -0.493) 3.921 1.222 ( 0.000 -3.245 10.758) 11.237 1.222 ( 0.000 3.245 10.758) 11.237 1.387 ( 0.000 -3.928 13.543) 14.101 1.387 ( 0.000 3.928 13.543) 14.101 1.628 ( 0.000 -12.533 0.780) 12.557 1.628 ( 0.000 12.533 0.780) 12.557 1.711 ( 0.000 -7.364 4.390) 8.573 1.711 ( 0.000 7.364 4.390) 8.573 1.810 ( 0.000 -6.558 4.093) 7.730 1.810 ( 0.000 6.558 4.093) 7.730 2.025 ( 0.000 -0.146 -4.591) 4.593 2.025 ( 0.000 0.146 -4.591) 4.593 2.150 ( 0.000 -1.438 -1.742) 2.259 2.150 ( 0.000 1.438 -1.742) 2.259 2.329 ( 0.000 -0.033 6.524) 6.524 2.329 ( 0.000 0.033 6.524) 6.524 2.512 ( 0.000 -1.826 -5.954) 6.228 2.512 ( 0.000 1.826 -5.954) 6.228 2.791 ( 0.000 -3.650 4.752) 5.992 2.791 ( 0.000 3.650 4.752) 5.992 2.857 ( 0.000 -5.913 11.580) 13.003 2.857 ( 0.000 5.913 11.580) 13.003 3.121 ( 0.000 -0.889 -4.356) 4.446 3.121 ( 0.000 0.889 -4.356) 4.446 3.270 ( 0.000 -3.218 2.866) 4.309 3.270 ( 0.000 3.218 2.866) 4.309 3.366 ( 0.000 -8.093 6.206) 10.199 3.366 ( 0.000 8.093 6.206) 10.199 3.568 ( 0.000 -3.763 3.159) 4.913 3.568 ( 0.000 3.763 3.159) 4.913 3.755 ( 0.000 -16.883 -1.492) 16.948 3.755 ( 0.000 16.883 -1.492) 16.948 3.895 ( 0.000 -1.956 -5.564) 5.898 3.895 ( 0.000 1.956 -5.564) 5.898 4.182 ( 0.000 -4.286 8.279) 9.322 4.182 ( 0.000 4.286 8.279) 9.322 4.292 ( 0.000 -6.372 -2.137) 6.721 4.292 ( 0.000 6.372 -2.137) 6.721 4.437 ( 0.000 -7.174 -3.633) 8.042 4.437 ( 0.000 7.174 -3.633) 8.042 4.598 ( 0.000 -10.089 -0.376) 10.096 4.598 ( 0.000 10.089 -0.376) 10.096 4.976 ( 0.000 -8.327 -3.611) 9.076 4.976 ( 0.000 8.327 -3.611) 9.076 5.157 ( 0.000 -1.099 -8.195) 8.268 5.157 ( 0.000 1.099 -8.195) 8.268 5.190 ( 0.000 -2.387 -7.007) 7.402 5.190 ( 0.000 2.387 -7.007) 7.402 5.441 ( 0.000 -2.358 -4.518) 5.097 5.441 ( 0.000 2.358 -4.518) 5.097 6.229 ( 0.000 -1.389 -1.885) 2.342 6.229 ( 0.000 1.389 -1.885) 2.342 6.304 ( 0.000 -5.264 -1.378) 5.442 6.304 ( 0.000 5.264 -1.378) 5.442 7.027 ( 0.000 -0.522 -1.664) 1.744 7.027 ( 0.000 0.522 -1.664) 1.744 7.121 ( 0.000 -14.182 -3.121) 14.521 7.121 ( 0.000 14.182 -3.121) 14.521 7.158 ( 0.000 -6.172 6.580) 9.022 7.158 ( 0.000 6.172 6.580) 9.022 7.249 ( 0.000 -11.037 7.609) 13.406 7.249 ( 0.000 11.037 7.609) 13.406 7.512 ( 0.000 -1.307 3.888) 4.102 7.512 ( 0.000 1.307 3.888) 4.102 7.573 ( 0.000 -2.767 8.543) 8.980 7.573 ( 0.000 2.767 8.543) 8.980 8.082 ( 0.000 -1.696 -2.959) 3.411 8.082 ( 0.000 1.696 -2.959) 3.411 8.209 ( 0.000 -0.820 2.153) 2.304 8.209 ( 0.000 0.820 2.153) 2.304 8.308 ( 0.000 -0.142 -4.806) 4.808 8.308 ( 0.000 0.142 -4.806) 4.808 8.435 ( 0.000 -2.106 0.223) 2.118 8.435 ( 0.000 2.106 0.223) 2.118 8.974 ( 0.000 -9.990 -0.742) 10.018 8.974 ( 0.000 9.990 -0.742) 10.018 9.498 ( 0.000 -1.491 0.391) 1.542 9.498 ( 0.000 1.491 0.391) 1.542 9.680 ( 0.000 -12.387 -3.832) 12.966 9.680 ( 0.000 12.387 -3.832) 12.966 9.921 ( 0.000 -10.155 -1.849) 10.322 9.921 ( 0.000 10.155 -1.849) 10.322 10.496 ( 0.000 -10.863 -2.686) 11.190 10.496 ( 0.000 10.863 -2.686) 11.190 10.639 ( 0.000 -7.422 -0.627) 7.448 10.639 ( 0.000 7.422 -0.627) 7.448 15.877 ( 0.000 -1.645 1.325) 2.112 15.877 ( 0.000 1.645 1.325) 2.112 15.900 ( 0.000 -0.116 1.914) 1.917 15.900 ( 0.000 0.116 1.914) 1.917 16.595 ( 0.000 -0.102 6.856) 6.857 16.595 ( 0.000 0.102 6.856) 6.857 16.678 ( 0.000 -0.564 11.120) 11.135 16.678 ( 0.000 0.564 11.120) 11.135 17.409 ( 0.000 -20.737 -3.085) 20.965 17.409 ( 0.000 20.737 -3.085) 20.965 17.843 ( 0.000 -17.003 -4.511) 17.592 17.843 ( 0.000 17.003 -4.511) 17.592 18.258 ( 0.000 -2.275 -9.820) 10.080 18.258 ( 0.000 2.275 -9.820) 10.080 18.338 ( 0.000 -13.805 -4.034) 14.382 18.338 ( 0.000 13.805 -4.034) 14.382 18.684 ( 0.000 -9.595 7.735) 12.324 18.684 ( 0.000 9.595 7.735) 12.324 18.706 ( 0.000 -2.059 9.886) 10.098 18.706 ( 0.000 2.059 9.886) 10.098 ======================= Grid point 67 (29/60) ======================= q-point: ( 0.25 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( 3.935 -4.153 1.094) 5.824 1.144 ( 3.935 4.153 1.094) 5.824 1.231 ( 0.589 -3.262 9.761) 10.308 1.231 ( 0.589 3.262 9.761) 10.308 1.390 ( 0.616 -5.955 12.030) 13.437 1.390 ( 0.616 5.955 12.030) 13.437 1.542 ( -7.371 -12.819 1.553) 14.868 1.542 ( -7.371 12.819 1.553) 14.868 1.736 ( 2.287 -7.476 3.815) 8.699 1.736 ( 2.287 7.476 3.815) 8.699 1.811 ( -0.279 -5.837 3.759) 6.948 1.811 ( -0.279 5.837 3.759) 6.948 2.083 ( 3.395 -3.702 -2.458) 5.592 2.083 ( 3.395 3.702 -2.458) 5.592 2.179 ( 4.187 -4.606 -2.243) 6.617 2.179 ( 4.187 4.606 -2.243) 6.617 2.283 ( -3.576 -1.833 5.101) 6.494 2.283 ( -3.576 1.833 5.101) 6.494 2.472 ( -4.622 -2.264 -5.851) 7.792 2.472 ( -4.622 2.264 -5.851) 7.792 2.796 ( 0.606 -4.390 5.867) 7.353 2.796 ( 0.606 4.390 5.867) 7.353 2.843 ( -1.429 -6.181 11.143) 12.823 2.843 ( -1.429 6.181 11.143) 12.823 3.158 ( 3.669 -1.649 -3.321) 5.216 3.158 ( 3.669 1.649 -3.321) 5.216 3.262 ( -1.149 -2.674 1.741) 3.392 3.262 ( -1.149 2.674 1.741) 3.392 3.384 ( 1.863 -8.666 4.972) 10.163 3.384 ( 1.863 8.666 4.972) 10.163 3.495 ( -4.878 -10.993 3.503) 12.527 3.495 ( -4.878 10.993 3.503) 12.527 3.843 ( 5.449 -6.365 -3.396) 9.041 3.843 ( 5.449 6.365 -3.396) 9.041 3.943 ( 6.621 -5.613 -1.440) 8.799 3.943 ( 6.621 5.614 -1.440) 8.799 4.088 ( -7.252 -5.699 3.285) 9.791 4.088 ( -7.252 5.699 3.285) 9.791 4.280 ( -5.169 -9.065 -0.278) 10.439 4.280 ( -5.169 9.065 -0.278) 10.439 4.447 ( 2.495 -4.901 -2.343) 5.979 4.447 ( 2.495 4.901 -2.343) 5.979 4.559 ( -3.088 -6.906 1.366) 7.687 4.559 ( -3.088 6.906 1.366) 7.687 5.063 ( 7.274 -4.794 -5.204) 10.147 5.063 ( 7.274 4.794 -5.204) 10.147 5.158 ( -0.100 -1.602 -7.843) 8.006 5.158 ( -0.100 1.602 -7.843) 8.006 5.200 ( 1.825 -0.649 -6.856) 7.124 5.200 ( 1.825 0.649 -6.856) 7.124 5.399 ( -4.620 -3.045 -4.838) 7.350 5.399 ( -4.620 3.045 -4.838) 7.350 6.240 ( 1.172 -2.376 -1.740) 3.170 6.240 ( 1.172 2.376 -1.740) 3.170 6.293 ( -1.171 -5.030 -1.389) 5.348 6.293 ( -1.171 5.030 -1.389) 5.348 7.039 ( 1.284 -3.884 -1.736) 4.444 7.039 ( 1.284 3.884 -1.736) 4.444 7.102 ( -1.694 -11.726 -2.082) 12.029 7.102 ( -1.694 11.726 -2.082) 12.029 7.174 ( 1.476 -7.567 5.958) 9.744 7.174 ( 1.476 7.567 5.958) 9.744 7.234 ( -1.470 -9.943 7.325) 12.438 7.234 ( -1.470 9.943 7.325) 12.438 7.526 ( 1.417 -1.145 4.654) 4.998 7.526 ( 1.417 1.145 4.654) 4.998 7.568 ( -0.559 -2.321 7.899) 8.252 7.568 ( -0.559 2.321 7.899) 8.252 8.081 ( 0.183 -2.069 -2.439) 3.203 8.081 ( 0.183 2.069 -2.439) 3.203 8.158 ( -3.967 -1.634 0.192) 4.295 8.158 ( -3.967 1.634 0.192) 4.295 8.354 ( 3.451 -1.283 -3.007) 4.753 8.354 ( 3.451 1.283 -3.007) 4.753 8.429 ( -0.771 -2.480 -0.569) 2.658 8.429 ( -0.771 2.480 -0.569) 2.658 9.037 ( 6.713 -9.272 -0.387) 11.454 9.037 ( 6.713 9.272 -0.387) 11.454 9.379 ( -10.240 -3.542 -0.021) 10.836 9.379 ( -10.240 3.542 -0.021) 10.836 9.758 ( 5.745 -9.458 -3.275) 11.541 9.758 ( 5.745 9.458 -3.275) 11.541 9.901 ( -2.176 -10.185 -2.200) 10.645 9.901 ( -2.176 10.185 -2.200) 10.645 10.520 ( 2.503 -10.086 -2.238) 10.630 10.520 ( 2.503 10.086 -2.238) 10.630 10.621 ( -1.999 -7.735 -0.824) 8.032 10.621 ( -1.999 7.735 -0.824) 8.032 15.880 ( 0.332 -1.508 1.402) 2.086 15.880 ( 0.332 1.508 1.402) 2.086 15.896 ( -0.385 -0.606 1.818) 1.955 15.896 ( -0.385 0.606 1.818) 1.955 16.606 ( 1.245 -0.215 7.484) 7.590 16.606 ( 1.245 0.215 7.484) 7.590 16.665 ( -1.391 -0.507 10.498) 10.602 16.665 ( -1.391 0.507 10.498) 10.602 17.471 ( 6.715 -20.535 -3.581) 21.900 17.471 ( 6.715 20.535 -3.581) 21.900 17.776 ( -7.055 -18.943 -4.820) 20.781 17.776 ( -7.055 18.943 -4.820) 20.781 18.277 ( 1.845 -9.994 -8.485) 13.239 18.277 ( 1.845 9.994 -8.485) 13.239 18.333 ( -0.684 -13.539 -4.673) 14.339 18.333 ( -0.684 13.539 -4.673) 14.339 18.682 ( -0.075 -7.563 8.263) 11.202 18.682 ( -0.075 7.563 8.263) 11.202 18.699 ( -0.713 -2.626 9.531) 9.912 18.699 ( -0.713 2.626 9.531) 9.912 ======================= Grid point 69 (30/60) ======================= q-point: (-0.50 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( -3.028 -3.347 5.896) 7.425 1.215 ( 3.022 -3.346 5.896) 7.422 1.215 ( -3.022 3.346 5.896) 7.422 1.215 ( 3.028 3.347 5.896) 7.425 1.429 ( -4.417 -10.930 6.376) 13.402 1.429 ( 4.378 -10.926 6.376) 13.386 1.429 ( -4.378 10.926 6.376) 13.386 1.429 ( 4.417 10.930 6.376) 13.402 1.784 ( -2.689 -7.513 2.967) 8.513 1.784 ( 2.649 -7.510 2.967) 8.498 1.784 ( -2.649 7.510 2.967) 8.498 1.784 ( 2.689 7.513 2.967) 8.513 2.149 ( -4.837 -5.763 2.104) 7.813 2.149 ( 4.066 -5.612 2.104) 7.243 2.149 ( -4.066 5.612 2.104) 7.243 2.149 ( 4.837 5.763 2.104) 7.813 2.354 ( -8.176 -3.333 -4.388) 9.860 2.354 ( -6.999 2.578 -4.388) 8.654 2.354 ( 6.999 -2.578 -4.388) 8.654 2.354 ( 8.176 3.333 -4.388) 9.860 2.815 ( -1.489 -5.708 8.779) 10.577 2.815 ( 1.485 -5.707 8.779) 10.576 2.815 ( -1.485 5.707 8.779) 10.576 2.815 ( 1.489 5.708 8.779) 10.577 3.223 ( -3.203 -1.868 -0.704) 3.774 3.223 ( 2.928 -1.751 -0.704) 3.484 3.223 ( -2.928 1.751 -0.704) 3.484 3.223 ( 3.203 1.868 -0.704) 3.774 3.427 ( -2.961 -10.455 3.532) 11.426 3.427 ( 2.881 -10.449 3.532) 11.400 3.427 ( -2.881 10.449 3.532) 11.400 3.427 ( 2.961 10.455 3.532) 11.426 3.938 ( -6.244 -5.342 -0.066) 8.218 3.938 ( 5.576 -5.154 -0.066) 7.594 3.938 ( -5.576 5.154 -0.066) 7.594 3.938 ( 6.244 5.342 -0.066) 8.218 4.131 ( -10.073 -10.337 -1.184) 14.481 4.131 ( 10.064 -10.335 -1.184) 14.474 4.131 ( -10.064 10.335 -1.184) 14.474 4.131 ( 10.073 10.337 -1.184) 14.481 4.505 ( -3.251 -4.964 0.833) 5.992 4.505 ( 3.243 -4.963 0.833) 5.986 4.505 ( -3.243 4.963 0.833) 5.986 4.505 ( 3.251 4.964 0.833) 5.992 5.144 ( -1.807 -1.829 -7.428) 7.860 5.144 ( 1.805 -1.828 -7.428) 7.860 5.144 ( -1.805 1.828 -7.428) 7.860 5.144 ( 1.807 1.829 -7.428) 7.860 5.288 ( -7.301 -4.182 -5.434) 10.016 5.288 ( 7.178 -4.128 -5.434) 9.904 5.288 ( -7.178 4.128 -5.434) 9.904 5.288 ( 7.301 4.182 -5.434) 10.016 6.267 ( -1.651 -4.059 -1.496) 4.630 6.267 ( 1.636 -4.057 -1.496) 4.623 6.267 ( -1.636 4.057 -1.496) 4.623 6.267 ( 1.651 4.059 -1.496) 4.630 7.069 ( -1.942 -8.110 -1.865) 8.545 7.069 ( 1.941 -8.110 -1.865) 8.545 7.069 ( -1.941 8.110 -1.865) 8.545 7.069 ( 1.942 8.110 -1.865) 8.545 7.204 ( -1.810 -8.464 6.650) 10.915 7.204 ( 1.803 -8.464 6.650) 10.914 7.204 ( -1.803 8.464 6.650) 10.914 7.204 ( 1.810 8.464 6.650) 10.915 7.552 ( -0.885 -2.780 6.315) 6.956 7.552 ( 0.456 -2.754 6.315) 6.904 7.552 ( -0.456 2.754 6.315) 6.904 7.552 ( 0.885 2.780 6.315) 6.956 8.100 ( -2.134 -2.076 -1.251) 3.229 8.100 ( 1.506 -1.933 -1.251) 2.751 8.100 ( -1.506 1.933 -1.251) 2.751 8.100 ( 2.134 2.076 -1.251) 3.229 8.404 ( -2.087 -1.949 -1.851) 3.403 8.404 ( 1.756 -1.866 -1.851) 3.161 8.404 ( -1.756 1.866 -1.851) 3.161 8.404 ( 2.087 1.949 -1.851) 3.403 9.192 ( -10.326 -7.113 -0.025) 12.539 9.192 ( 9.721 -6.896 -0.025) 11.919 9.192 ( -9.721 6.896 -0.025) 11.919 9.192 ( 10.326 7.113 -0.025) 12.539 9.846 ( -4.044 -9.937 -2.860) 11.103 9.846 ( 3.987 -9.931 -2.860) 11.077 9.846 ( -3.987 9.931 -2.860) 11.077 9.846 ( 4.044 9.937 -2.860) 11.103 10.573 ( -3.128 -8.822 -1.411) 9.466 10.573 ( 3.091 -8.819 -1.411) 9.451 10.573 ( -3.091 8.819 -1.411) 9.451 10.573 ( 3.128 8.822 -1.411) 9.466 15.888 ( -0.500 -1.146 1.601) 2.032 15.888 ( 0.494 -1.146 1.601) 2.030 15.888 ( -0.494 1.146 1.601) 2.030 15.888 ( 0.500 1.146 1.601) 2.032 16.635 ( -1.837 -0.413 8.992) 9.187 16.635 ( -1.727 0.270 8.992) 9.161 16.635 ( 1.727 -0.270 8.992) 9.161 16.635 ( 1.837 0.413 8.992) 9.187 17.622 ( -9.559 -20.165 -4.529) 22.771 17.622 ( 9.534 -20.162 -4.529) 22.758 17.622 ( -9.534 20.162 -4.529) 22.758 17.622 ( 9.559 20.165 -4.529) 22.771 18.311 ( -1.615 -14.128 -6.293) 15.550 18.311 ( 1.578 -14.127 -6.293) 15.545 18.311 ( -1.578 14.127 -6.293) 15.545 18.311 ( 1.615 14.128 -6.293) 15.550 18.686 ( -0.214 -11.461 8.973) 14.557 18.686 ( 0.192 -11.461 8.973) 14.557 18.686 ( -0.192 11.461 8.973) 14.557 18.686 ( 0.214 11.461 8.973) 14.558 ======================= Grid point 90 (31/60) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 0.000 0.000 17.819) 17.819 0.660 ( 0.000 0.000 18.026) 18.026 1.284 ( 0.000 0.000 14.449) 14.449 1.295 ( 0.000 0.000 13.774) 13.774 1.383 ( 0.000 0.000 1.496) 1.496 1.480 ( 0.000 0.000 4.174) 4.174 1.505 ( 0.000 0.000 -4.269) 4.269 1.536 ( 0.000 0.000 19.012) 19.012 1.559 ( 0.000 0.000 -5.289) 5.289 1.733 ( 0.000 0.000 -5.209) 5.209 1.739 ( 0.000 0.000 14.209) 14.209 1.848 ( 0.000 0.000 -0.197) 0.197 1.899 ( 0.000 0.000 7.700) 7.700 2.052 ( 0.000 0.000 9.745) 9.745 2.103 ( 0.000 0.000 9.373) 9.373 2.150 ( 0.000 0.000 5.782) 5.782 2.222 ( 0.000 0.000 2.878) 2.878 2.295 ( 0.000 0.000 -9.378) 9.378 2.299 ( 0.000 0.000 -0.912) 0.912 2.453 ( 0.000 0.000 -4.387) 4.387 2.477 ( 0.000 0.000 -4.424) 4.424 2.697 ( 0.000 0.000 -7.953) 7.953 2.920 ( 0.000 0.000 1.736) 1.736 3.083 ( 0.000 0.000 18.019) 18.019 3.129 ( 0.000 0.000 17.400) 17.400 3.273 ( 0.000 0.000 -8.806) 8.806 3.421 ( 0.000 0.000 -4.353) 4.353 3.423 ( 0.000 0.000 -2.404) 2.404 3.532 ( 0.000 0.000 5.327) 5.327 3.543 ( 0.000 0.000 -3.779) 3.779 3.638 ( 0.000 0.000 -1.388) 1.388 3.649 ( 0.000 0.000 -5.477) 5.477 3.799 ( 0.000 0.000 10.588) 10.588 3.866 ( 0.000 0.000 3.694) 3.694 4.000 ( 0.000 0.000 2.964) 2.964 4.011 ( 0.000 0.000 7.149) 7.149 4.053 ( 0.000 0.000 9.344) 9.344 4.064 ( 0.000 0.000 -6.580) 6.580 4.113 ( 0.000 0.000 -9.092) 9.092 4.269 ( 0.000 0.000 10.252) 10.252 4.293 ( 0.000 0.000 2.714) 2.714 4.453 ( 0.000 0.000 -4.136) 4.136 4.475 ( 0.000 0.000 -1.827) 1.827 4.519 ( 0.000 0.000 10.830) 10.830 4.731 ( 0.000 0.000 -16.239) 16.239 4.767 ( 0.000 0.000 -1.041) 1.041 4.918 ( 0.000 0.000 -0.831) 0.831 4.981 ( 0.000 0.000 -8.114) 8.114 5.003 ( 0.000 0.000 -15.946) 15.946 5.071 ( 0.000 0.000 -2.087) 2.087 5.218 ( 0.000 0.000 1.235) 1.235 5.232 ( 0.000 0.000 -0.264) 0.264 5.253 ( 0.000 0.000 -9.596) 9.596 5.340 ( 0.000 0.000 -10.222) 10.222 5.470 ( 0.000 0.000 -3.015) 3.015 5.566 ( 0.000 0.000 -5.312) 5.312 6.080 ( 0.000 0.000 0.804) 0.804 6.087 ( 0.000 0.000 0.597) 0.597 6.445 ( 0.000 0.000 -1.521) 1.521 6.456 ( 0.000 0.000 -1.623) 1.623 6.864 ( 0.000 0.000 9.623) 9.623 6.933 ( 0.000 0.000 11.641) 11.641 7.360 ( 0.000 0.000 -3.713) 3.713 7.397 ( 0.000 0.000 -1.333) 1.333 7.570 ( 0.000 0.000 6.575) 6.575 7.709 ( 0.000 0.000 8.135) 8.135 7.748 ( 0.000 0.000 7.992) 7.992 7.756 ( 0.000 0.000 -2.798) 2.798 7.881 ( 0.000 0.000 -6.921) 6.921 7.954 ( 0.000 0.000 -4.756) 4.756 8.032 ( 0.000 0.000 2.136) 2.136 8.151 ( 0.000 0.000 -1.064) 1.064 8.305 ( 0.000 0.000 3.591) 3.591 8.392 ( 0.000 0.000 -1.706) 1.706 8.718 ( 0.000 0.000 3.073) 3.073 8.785 ( 0.000 0.000 0.266) 0.266 9.248 ( 0.000 0.000 0.784) 0.784 9.372 ( 0.000 0.000 1.772) 1.772 9.416 ( 0.000 0.000 -2.351) 2.351 9.572 ( 0.000 0.000 -3.618) 3.618 9.708 ( 0.000 0.000 12.807) 12.807 10.359 ( 0.000 0.000 -3.432) 3.432 10.390 ( 0.000 0.000 -3.724) 3.724 10.653 ( 0.000 0.000 3.132) 3.132 10.663 ( 0.000 0.000 -11.154) 11.154 10.937 ( 0.000 0.000 5.167) 5.167 11.056 ( 0.000 0.000 -12.347) 12.347 11.199 ( 0.000 0.000 -2.735) 2.735 15.549 ( 0.000 0.000 4.695) 4.695 15.719 ( 0.000 0.000 3.909) 3.909 15.919 ( 0.000 0.000 -5.851) 5.851 16.076 ( 0.000 0.000 -6.272) 6.272 16.176 ( 0.000 0.000 7.492) 7.492 16.209 ( 0.000 0.000 9.581) 9.581 16.222 ( 0.000 0.000 1.306) 1.306 16.222 ( 0.000 0.000 0.612) 0.612 16.391 ( 0.000 0.000 1.607) 1.607 16.408 ( 0.000 0.000 0.402) 0.402 16.717 ( 0.000 0.000 21.366) 21.366 17.213 ( 0.000 0.000 4.701) 4.701 18.186 ( 0.000 0.000 -4.374) 4.374 18.200 ( 0.000 0.000 1.669) 1.669 18.748 ( 0.000 0.000 -10.015) 10.015 18.962 ( 0.000 0.000 4.860) 4.860 19.067 ( 0.000 0.000 13.236) 13.236 19.259 ( 0.000 0.000 -8.438) 8.438 19.372 ( 0.000 0.000 5.308) 5.308 19.444 ( 0.000 0.000 2.909) 2.909 ======================= Grid point 91 (32/60) ======================= q-point: ( 0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 9.254 0.000 14.160) 16.915 0.751 ( 9.704 0.000 15.308) 18.125 1.165 ( -11.494 0.000 4.779) 12.448 1.238 ( -15.600 0.000 6.704) 16.979 1.324 ( 3.663 0.000 19.593) 19.932 1.430 ( 4.377 0.000 4.906) 6.575 1.508 ( -3.985 0.000 2.708) 4.818 1.560 ( -0.085 0.000 12.495) 12.495 1.612 ( 3.467 0.000 -9.393) 10.012 1.731 ( -2.593 0.000 -6.602) 7.092 1.753 ( 1.460 0.000 13.211) 13.291 1.855 ( -4.039 0.000 8.504) 9.415 1.949 ( 9.713 0.000 3.955) 10.487 2.078 ( 2.657 0.000 8.649) 9.047 2.123 ( -1.598 0.000 6.058) 6.265 2.164 ( 7.030 0.000 7.488) 10.271 2.194 ( -2.811 0.000 4.000) 4.889 2.362 ( 5.913 0.000 -1.199) 6.034 2.364 ( 6.266 0.000 -6.805) 9.251 2.467 ( 1.032 0.000 -4.988) 5.094 2.486 ( 0.360 0.000 -3.862) 3.879 2.672 ( -4.134 0.000 -5.715) 7.054 2.813 ( -8.676 0.000 -2.149) 8.938 2.993 ( -16.995 0.000 -5.926) 17.998 3.065 ( -1.109 0.000 18.263) 18.297 3.112 ( -1.876 0.000 17.310) 17.411 3.494 ( -1.717 0.000 -1.635) 2.371 3.516 ( 10.015 0.000 -1.196) 10.086 3.545 ( -4.730 0.000 -3.860) 6.105 3.602 ( 3.134 0.000 2.544) 4.036 3.685 ( -0.408 0.000 -1.468) 1.524 3.699 ( 13.812 0.000 -4.835) 14.634 3.814 ( 2.465 0.000 9.412) 9.730 3.894 ( 1.772 0.000 6.314) 6.558 3.951 ( -2.306 0.000 2.068) 3.098 3.984 ( -2.779 0.000 2.313) 3.615 4.015 ( -0.487 0.000 3.461) 3.495 4.117 ( 1.983 0.000 -1.527) 2.503 4.148 ( 3.797 0.000 -5.185) 6.426 4.270 ( -1.694 0.000 1.615) 2.341 4.271 ( -4.078 0.000 0.094) 4.079 4.405 ( -6.326 0.000 -3.962) 7.465 4.406 ( -0.494 0.000 6.264) 6.284 4.518 ( -1.440 0.000 10.099) 10.201 4.780 ( 4.150 0.000 -13.619) 14.237 4.814 ( 3.519 0.000 -5.065) 6.167 4.941 ( 2.467 0.000 -1.552) 2.915 4.986 ( 0.420 0.000 -9.401) 9.411 4.998 ( -0.424 0.000 -14.706) 14.713 5.048 ( -2.414 0.000 -2.190) 3.259 5.202 ( -0.924 0.000 1.136) 1.465 5.224 ( -1.218 0.000 1.077) 1.626 5.266 ( 1.418 0.000 -9.615) 9.719 5.328 ( -1.347 0.000 -10.078) 10.167 5.490 ( 2.034 0.000 -3.967) 4.458 5.558 ( -0.988 0.000 -5.285) 5.376 6.081 ( 0.143 0.000 0.755) 0.769 6.087 ( -0.056 0.000 0.597) 0.600 6.449 ( 0.463 0.000 -1.485) 1.555 6.458 ( 0.096 0.000 -1.563) 1.566 6.873 ( 0.988 0.000 9.895) 9.944 6.922 ( -1.176 0.000 11.321) 11.382 7.365 ( 0.570 0.000 -3.389) 3.437 7.392 ( -0.570 0.000 -1.694) 1.787 7.596 ( 2.647 0.000 6.955) 7.441 7.692 ( -1.799 0.000 7.514) 7.726 7.770 ( 1.598 0.000 -3.034) 3.429 7.791 ( 4.981 0.000 8.855) 10.160 7.855 ( -2.482 0.000 -5.416) 5.958 8.025 ( 6.847 0.000 -2.556) 7.308 8.057 ( 2.432 0.000 0.814) 2.565 8.138 ( -1.458 0.000 -0.920) 1.724 8.179 ( -14.186 0.000 6.729) 15.701 8.312 ( -3.639 0.000 0.757) 3.717 8.657 ( -4.195 0.000 0.681) 4.250 8.729 ( -5.703 0.000 1.249) 5.838 9.246 ( 3.028 0.000 1.860) 3.553 9.334 ( -0.531 0.000 0.905) 1.049 9.548 ( 2.060 0.000 -0.323) 2.086 9.575 ( 0.138 0.000 -1.983) 1.988 10.006 ( 29.387 0.000 -4.046) 29.664 10.387 ( 2.683 0.000 -4.076) 4.880 10.410 ( 2.078 0.000 -4.510) 4.965 10.613 ( -3.881 0.000 -3.408) 5.165 10.657 ( -0.855 0.000 -3.127) 3.242 10.860 ( -8.811 0.000 -3.588) 9.514 11.074 ( 2.073 0.000 -5.652) 6.020 11.175 ( -2.452 0.000 -2.646) 3.607 15.569 ( 2.259 0.000 4.626) 5.148 15.688 ( -3.200 0.000 4.134) 5.227 15.933 ( 1.654 0.000 -5.939) 6.165 16.037 ( -3.510 0.000 -5.763) 6.747 16.198 ( 2.786 0.000 8.703) 9.138 16.244 ( 2.614 0.000 8.818) 9.198 16.256 ( 3.443 0.000 0.633) 3.501 16.263 ( 3.607 0.000 0.812) 3.697 16.374 ( -1.860 0.000 1.446) 2.356 16.386 ( -2.385 0.000 0.461) 2.429 16.707 ( -0.162 0.000 20.518) 20.518 17.030 ( -16.720 0.000 11.691) 20.402 18.156 ( 0.915 0.000 -0.311) 0.966 18.241 ( -0.105 0.000 0.915) 0.921 18.825 ( 6.716 0.000 -10.686) 12.621 18.953 ( -1.066 0.000 3.549) 3.705 19.073 ( 1.189 0.000 10.205) 10.274 19.211 ( -4.492 0.000 -5.503) 7.103 19.404 ( 2.534 0.000 3.126) 4.024 19.449 ( 0.192 0.000 2.440) 2.447 ======================= Grid point 92 (33/60) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( -12.967 0.000 8.679) 15.603 0.941 ( 12.967 0.000 8.679) 15.603 0.970 ( -14.434 0.000 10.705) 17.970 0.970 ( 14.434 0.000 10.705) 17.970 1.410 ( -5.563 0.000 8.017) 9.758 1.410 ( 5.563 0.000 8.017) 9.758 1.522 ( -4.180 0.000 11.355) 12.100 1.522 ( 4.180 0.000 11.355) 12.100 1.670 ( -3.582 0.000 -9.323) 9.988 1.670 ( 3.582 0.000 -9.323) 9.988 1.790 ( -2.893 0.000 11.006) 11.380 1.790 ( 2.893 0.000 11.006) 11.380 2.070 ( -4.312 0.000 6.565) 7.855 2.070 ( 4.312 0.000 6.565) 7.855 2.135 ( -3.585 0.000 6.265) 7.218 2.135 ( 3.585 0.000 6.265) 7.218 2.371 ( -11.011 0.000 1.262) 11.083 2.371 ( 11.011 0.000 1.262) 11.083 2.458 ( -3.937 0.000 -2.309) 4.564 2.458 ( 3.937 0.000 -2.309) 4.564 2.517 ( -7.552 0.000 -4.689) 8.889 2.517 ( 7.552 0.000 -4.689) 8.889 2.786 ( -5.869 0.000 -6.771) 8.961 2.786 ( 5.869 0.000 -6.771) 8.961 3.072 ( -1.993 0.000 17.633) 17.745 3.072 ( 1.993 0.000 17.633) 17.745 3.487 ( -1.361 0.000 -3.448) 3.707 3.487 ( 1.361 0.000 -3.448) 3.707 3.654 ( -2.563 0.000 1.764) 3.112 3.654 ( 2.563 0.000 1.764) 3.112 3.697 ( -9.134 0.000 1.065) 9.196 3.697 ( 9.134 0.000 1.065) 9.196 3.872 ( -3.446 0.000 8.942) 9.583 3.872 ( 3.446 0.000 8.942) 9.583 3.989 ( -2.160 0.000 0.725) 2.279 3.989 ( 2.160 0.000 0.725) 2.279 4.092 ( -13.464 0.000 -5.545) 14.562 4.092 ( 13.464 0.000 -5.545) 14.562 4.162 ( -2.433 0.000 -1.003) 2.632 4.162 ( 2.433 0.000 -1.003) 2.632 4.296 ( -5.120 0.000 -3.731) 6.335 4.296 ( 5.120 0.000 -3.731) 6.335 4.463 ( -4.325 0.000 11.177) 11.985 4.463 ( 4.325 0.000 11.177) 11.985 4.836 ( -1.397 0.000 -10.344) 10.438 4.836 ( 1.397 0.000 -10.344) 10.438 4.992 ( -0.301 0.000 -11.839) 11.843 4.992 ( 0.301 0.000 -11.839) 11.843 4.995 ( -3.355 0.000 -2.163) 3.992 4.995 ( 3.355 0.000 -2.163) 3.992 5.201 ( -0.899 0.000 1.593) 1.829 5.201 ( 0.899 0.000 1.593) 1.829 5.297 ( -1.945 0.000 -9.782) 9.974 5.297 ( 1.945 0.000 -9.782) 9.974 5.529 ( -2.171 0.000 -4.980) 5.433 5.529 ( 2.171 0.000 -4.980) 5.433 6.085 ( -0.226 0.000 0.652) 0.691 6.085 ( 0.226 0.000 0.652) 0.691 6.457 ( -0.265 0.000 -1.478) 1.502 6.457 ( 0.265 0.000 -1.478) 1.502 6.896 ( -1.534 0.000 10.583) 10.693 6.896 ( 1.534 0.000 10.583) 10.693 7.378 ( -0.858 0.000 -2.561) 2.701 7.378 ( 0.858 0.000 -2.561) 2.701 7.649 ( -2.986 0.000 7.269) 7.858 7.649 ( 2.986 0.000 7.269) 7.858 7.808 ( -2.608 0.000 -3.834) 4.637 7.808 ( 2.608 0.000 -3.834) 4.637 7.927 ( -10.652 0.000 11.039) 15.340 7.927 ( 10.652 0.000 11.039) 15.340 8.103 ( -2.472 0.000 -0.397) 2.503 8.103 ( 2.472 0.000 -0.397) 2.503 8.199 ( -9.003 0.000 -3.262) 9.575 8.199 ( 9.003 0.000 -3.262) 9.575 8.642 ( -2.890 0.000 1.773) 3.391 8.642 ( 2.890 0.000 1.773) 3.391 9.308 ( -2.818 0.000 1.073) 3.015 9.308 ( 2.818 0.000 1.073) 3.015 9.567 ( -0.856 0.000 0.090) 0.861 9.567 ( 0.856 0.000 0.090) 0.861 10.406 ( -4.950 0.000 -9.267) 10.506 10.406 ( 4.950 0.000 -9.267) 10.506 10.485 ( -11.774 0.000 -6.855) 13.625 10.485 ( 11.774 0.000 -6.855) 13.625 10.681 ( -6.565 0.000 -2.621) 7.069 10.681 ( 6.565 0.000 -2.621) 7.069 11.123 ( -3.191 0.000 -2.735) 4.203 11.123 ( 3.191 0.000 -2.735) 4.203 15.623 ( -3.701 0.000 4.430) 5.773 15.623 ( 3.701 0.000 4.430) 5.773 15.976 ( -3.129 0.000 -5.829) 6.616 15.976 ( 3.129 0.000 -5.829) 6.616 16.254 ( -2.181 0.000 8.874) 9.138 16.254 ( 2.181 0.000 8.874) 9.138 16.318 ( -0.724 0.000 0.705) 1.011 16.318 ( 0.724 0.000 0.705) 1.011 16.336 ( -0.784 0.000 0.898) 1.192 16.336 ( 0.784 0.000 0.898) 1.192 16.775 ( -9.603 0.000 18.512) 20.854 16.775 ( 9.603 0.000 18.512) 20.854 18.203 ( -3.340 0.000 1.379) 3.614 18.203 ( 3.340 0.000 1.379) 3.614 18.918 ( -3.330 0.000 -2.518) 4.174 18.918 ( 3.330 0.000 -2.518) 4.174 19.125 ( -4.583 0.000 0.538) 4.614 19.125 ( 4.583 0.000 0.538) 4.614 19.440 ( -1.324 0.000 2.193) 2.562 19.440 ( 1.324 0.000 2.193) 2.562 ======================= Grid point 95 (34/60) ======================= q-point: ( 0.00 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 0.000 10.904 14.036) 17.774 0.953 ( 0.000 19.129 12.312) 22.749 1.102 ( 0.000 -10.405 1.919) 10.581 1.297 ( 0.000 -6.306 -0.809) 6.357 1.379 ( 0.000 8.923 19.625) 21.558 1.514 ( 0.000 0.658 12.185) 12.202 1.565 ( 0.000 2.210 4.202) 4.748 1.574 ( 0.000 1.703 -1.098) 2.026 1.641 ( 0.000 7.028 -1.105) 7.115 1.708 ( 0.000 -0.409 12.649) 12.655 1.824 ( 0.000 5.098 4.527) 6.817 1.979 ( 0.000 8.314 2.988) 8.835 1.995 ( 0.000 9.339 3.637) 10.022 2.081 ( 0.000 2.741 4.937) 5.647 2.145 ( 0.000 6.368 8.168) 10.357 2.182 ( 0.000 4.225 4.842) 6.426 2.194 ( 0.000 -2.723 2.541) 3.725 2.303 ( 0.000 0.475 -0.053) 0.478 2.304 ( 0.000 -0.318 -5.394) 5.404 2.410 ( 0.000 -5.140 -3.909) 6.458 2.457 ( 0.000 -0.582 -4.067) 4.109 2.757 ( 0.000 5.535 -8.217) 9.908 2.943 ( 0.000 1.673 0.786) 1.849 3.080 ( 0.000 0.455 17.900) 17.906 3.141 ( 0.000 1.230 13.810) 13.865 3.242 ( 0.000 -3.262 -6.902) 7.634 3.303 ( 0.000 -7.819 -2.583) 8.235 3.323 ( 0.000 -5.389 1.325) 5.549 3.515 ( 0.000 -3.874 0.054) 3.874 3.608 ( 0.000 0.651 -0.793) 1.026 3.669 ( 0.000 3.671 6.036) 7.064 3.728 ( 0.000 4.120 -3.109) 5.161 3.800 ( 0.000 0.448 6.700) 6.715 3.812 ( 0.000 -0.799 0.205) 0.825 3.932 ( 0.000 -7.573 -1.385) 7.699 3.981 ( 0.000 -2.461 5.730) 6.236 4.011 ( 0.000 -2.514 8.623) 8.982 4.104 ( 0.000 -9.414 3.812) 10.157 4.112 ( 0.000 6.828 3.876) 7.852 4.144 ( 0.000 2.373 -10.224) 10.495 4.356 ( 0.000 5.956 0.574) 5.984 4.540 ( 0.000 1.474 9.448) 9.562 4.583 ( 0.000 7.989 -0.704) 8.019 4.661 ( 0.000 9.646 -3.282) 10.189 4.668 ( 0.000 -6.277 -8.818) 10.824 4.739 ( 0.000 0.871 -1.665) 1.879 4.906 ( 0.000 -2.035 -11.314) 11.495 4.975 ( 0.000 -1.384 -13.338) 13.410 5.025 ( 0.000 5.823 -1.887) 6.121 5.120 ( 0.000 2.908 -5.455) 6.182 5.215 ( 0.000 -3.117 -9.943) 10.421 5.298 ( 0.000 -3.859 -10.309) 11.007 5.343 ( 0.000 10.223 -0.951) 10.267 5.388 ( 0.000 13.892 -3.295) 14.277 5.619 ( 0.000 12.995 -2.244) 13.187 5.646 ( 0.000 7.890 -3.416) 8.598 6.203 ( 0.000 10.760 0.959) 10.803 6.281 ( 0.000 16.960 -3.988) 17.422 6.542 ( 0.000 8.034 -1.141) 8.115 6.599 ( 0.000 13.928 -3.776) 14.431 6.926 ( 0.000 5.997 9.751) 11.447 6.974 ( 0.000 3.893 11.653) 12.286 7.393 ( 0.000 2.942 -1.476) 3.292 7.434 ( 0.000 3.480 -0.484) 3.513 7.567 ( 0.000 -0.289 6.232) 6.238 7.692 ( 0.000 -1.225 6.497) 6.612 7.726 ( 0.000 -1.869 7.068) 7.311 7.784 ( 0.000 2.393 -2.329) 3.339 7.897 ( 0.000 1.517 -7.513) 7.664 7.949 ( 0.000 -0.572 -4.550) 4.586 8.058 ( 0.000 2.488 1.661) 2.991 8.196 ( 0.000 4.036 -1.886) 4.455 8.294 ( 0.000 -1.179 4.804) 4.947 8.388 ( 0.000 -0.450 -1.328) 1.402 8.586 ( 0.000 -11.613 7.909) 14.051 8.731 ( 0.000 -5.165 0.001) 5.165 9.199 ( 0.000 -4.189 2.522) 4.890 9.356 ( 0.000 -1.004 1.321) 1.659 9.428 ( 0.000 1.146 -2.312) 2.581 9.528 ( 0.000 -4.397 -3.509) 5.626 9.672 ( 0.000 -2.984 11.547) 11.926 10.311 ( 0.000 -6.864 -3.619) 7.760 10.317 ( 0.000 -4.655 -5.194) 6.974 10.501 ( 0.000 -15.536 -9.660) 18.294 10.606 ( 0.000 -4.310 3.341) 5.453 10.847 ( 0.000 -8.223 5.221) 9.740 10.986 ( 0.000 -5.953 -9.902) 11.554 11.125 ( 0.000 -6.606 -3.338) 7.401 15.701 ( 0.000 9.998 0.766) 10.027 15.848 ( 0.000 9.308 1.894) 9.499 15.932 ( 0.000 1.680 -4.800) 5.086 16.050 ( 0.000 -2.868 -1.043) 3.051 16.145 ( 0.000 1.920 5.683) 5.998 16.228 ( 0.000 7.967 1.612) 8.129 16.339 ( 0.000 8.557 4.272) 9.564 16.453 ( 0.000 8.000 2.438) 8.363 16.479 ( 0.000 17.077 1.153) 17.116 16.540 ( 0.000 12.392 -0.026) 12.392 16.762 ( 0.000 4.260 20.700) 21.134 17.328 ( 0.000 10.015 -1.500) 10.127 18.182 ( 0.000 -0.607 -4.894) 4.931 18.182 ( 0.000 -1.954 1.032) 2.210 18.713 ( 0.000 -3.674 -10.588) 11.208 18.915 ( 0.000 -4.565 4.388) 6.332 19.035 ( 0.000 -2.887 13.050) 13.365 19.239 ( 0.000 -2.168 -8.401) 8.676 19.273 ( 0.000 -9.042 7.428) 11.702 19.341 ( 0.000 -9.040 6.283) 11.009 ======================= Grid point 96 (35/60) ======================= q-point: ( 0.25 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 2.108 8.023 13.106) 15.511 1.017 ( -8.166 -6.563 4.537) 11.417 1.034 ( 7.861 15.983 12.044) 21.501 1.310 ( 2.174 -3.872 1.036) 4.559 1.397 ( -9.766 6.267 11.585) 16.397 1.453 ( 4.620 5.299 9.341) 11.691 1.500 ( -2.718 1.712 2.738) 4.221 1.612 ( 0.987 4.596 8.718) 9.905 1.679 ( 3.140 5.019 -2.953) 6.616 1.716 ( 0.883 0.138 10.761) 10.798 1.832 ( -1.550 3.780 2.489) 4.784 1.911 ( -6.205 7.513 4.024) 10.542 2.003 ( 2.549 2.723 5.478) 6.627 2.096 ( 1.453 1.882 4.769) 5.329 2.135 ( -2.858 0.978 5.182) 5.998 2.163 ( -1.271 -0.958 3.101) 3.485 2.250 ( 7.763 7.614 6.507) 12.672 2.345 ( 3.745 -1.371 -2.029) 4.475 2.378 ( 6.308 -0.148 -2.343) 6.731 2.444 ( 2.760 -1.890 -3.113) 4.570 2.477 ( 1.922 -0.331 -4.555) 4.955 2.725 ( -5.720 4.999 -4.890) 9.034 2.848 ( -6.432 3.216 -2.858) 7.738 2.996 ( -11.993 0.826 -1.497) 12.114 3.078 ( -1.428 1.066 14.172) 14.284 3.128 ( -1.968 1.817 16.448) 16.664 3.388 ( 6.807 -6.201 1.436) 9.319 3.506 ( 0.511 -4.540 -1.385) 4.774 3.512 ( 3.778 -4.244 -4.140) 7.030 3.566 ( 2.371 -3.750 1.742) 4.766 3.677 ( 0.236 0.290 2.105) 2.138 3.710 ( -3.286 2.718 2.467) 4.927 3.781 ( -0.832 -4.568 -0.833) 4.717 3.837 ( -3.211 -6.154 3.214) 7.649 3.904 ( 3.073 -0.297 3.750) 4.858 4.027 ( 3.732 -0.336 3.849) 5.372 4.032 ( 0.095 -0.827 5.308) 5.373 4.067 ( 0.906 2.028 3.943) 4.526 4.157 ( 2.345 1.564 -8.820) 9.259 4.187 ( 2.665 -2.088 2.584) 4.259 4.361 ( 1.130 7.270 0.354) 7.366 4.491 ( -4.652 5.086 2.123) 7.212 4.546 ( -2.932 4.023 3.749) 6.232 4.600 ( -5.334 10.504 -4.543) 12.627 4.712 ( 2.823 -5.569 -5.497) 8.318 4.749 ( 1.013 -4.304 -3.266) 5.497 4.939 ( 2.442 -1.217 -10.865) 11.202 4.973 ( -0.129 -0.884 -11.643) 11.678 5.041 ( 1.714 6.374 -2.766) 7.157 5.108 ( -1.305 3.837 -5.338) 6.702 5.220 ( 0.719 -3.015 -9.583) 10.072 5.277 ( -1.979 -2.812 -9.263) 9.880 5.353 ( 1.126 10.880 -1.917) 11.105 5.391 ( -0.102 13.021 -3.321) 13.439 5.616 ( -0.041 11.608 -2.765) 11.933 5.640 ( -0.774 8.037 -3.471) 8.789 6.210 ( 0.838 11.311 0.744) 11.366 6.260 ( -1.845 15.121 -2.106) 15.378 6.567 ( 2.092 10.128 -2.570) 10.656 6.602 ( 0.097 13.700 -3.821) 14.223 6.931 ( 0.586 5.583 9.990) 11.459 6.965 ( -0.909 4.107 11.344) 12.099 7.400 ( 0.706 3.201 -1.552) 3.627 7.429 ( -0.588 3.487 -0.724) 3.609 7.587 ( 2.171 -0.854 6.617) 7.017 7.677 ( -1.723 -1.388 7.011) 7.352 7.771 ( 5.038 -1.583 7.701) 9.338 7.789 ( 1.107 1.854 -3.495) 4.108 7.872 ( -2.357 1.441 -5.463) 6.121 8.016 ( 5.626 -0.795 -1.504) 5.877 8.089 ( 3.094 2.847 -0.009) 4.204 8.161 ( -11.618 -1.192 6.004) 13.132 8.184 ( -2.265 3.465 -0.880) 4.232 8.316 ( -3.826 0.446 1.108) 4.008 8.593 ( -1.214 -6.202 1.766) 6.562 8.682 ( -4.797 -4.463 1.300) 6.679 9.209 ( 2.558 -3.728 1.960) 4.928 9.305 ( -1.695 -2.385 1.016) 3.098 9.521 ( 1.388 -2.526 -0.689) 2.964 9.535 ( 0.762 -3.752 -1.704) 4.191 9.895 ( 23.212 -8.591 1.063) 24.774 10.331 ( 1.213 -7.949 -6.544) 10.367 10.343 ( 2.935 -4.201 -3.672) 6.305 10.475 ( -2.849 -14.221 -8.404) 16.762 10.591 ( -1.326 -4.693 3.194) 5.830 10.760 ( -8.845 -8.208 0.738) 12.089 11.013 ( 2.366 -5.655 -5.566) 8.280 11.105 ( -2.124 -6.373 -3.292) 7.481 15.716 ( 1.725 9.732 0.955) 9.930 15.816 ( -3.082 8.979 1.791) 9.660 15.946 ( 1.475 1.326 -4.589) 4.999 16.027 ( -2.330 -1.384 -2.623) 3.772 16.190 ( 4.676 3.695 5.875) 8.369 16.257 ( 2.382 6.538 2.706) 7.466 16.362 ( 2.241 8.031 4.000) 9.247 16.438 ( -1.609 7.154 2.666) 7.802 16.494 ( 1.218 16.812 1.316) 16.907 16.526 ( -1.461 12.731 0.355) 12.819 16.764 ( 1.448 5.734 18.993) 19.892 17.150 ( -16.768 11.063 5.075) 20.720 18.143 ( 0.493 -1.519 -0.862) 1.815 18.221 ( -0.429 -2.194 0.271) 2.252 18.788 ( 6.415 -3.855 -10.462) 12.863 18.907 ( -0.973 -4.499 3.180) 5.595 19.043 ( 1.290 -2.888 9.938) 10.429 19.179 ( -4.630 -3.741 -3.142) 6.730 19.317 ( 2.653 -7.461 3.034) 8.480 19.350 ( 0.647 -8.660 5.200) 10.122 ======================= Grid point 97 (36/60) ======================= q-point: (-0.50 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( -7.622 0.513 9.263) 12.007 0.866 ( 7.622 0.513 9.263) 12.007 1.202 ( -10.677 11.301 12.105) 19.703 1.202 ( 10.677 11.301 12.105) 19.703 1.389 ( -5.330 -2.565 -2.239) 6.325 1.389 ( 5.330 -2.565 -2.239) 6.325 1.585 ( -4.642 7.556 12.190) 15.074 1.585 ( 4.642 7.556 12.190) 15.074 1.727 ( -1.161 3.899 0.240) 4.075 1.727 ( 1.161 3.899 0.240) 4.075 1.812 ( -2.860 3.300 5.880) 7.324 1.812 ( 2.860 3.300 5.880) 7.324 2.070 ( -4.066 -0.379 6.042) 7.292 2.070 ( 4.066 -0.379 6.042) 7.292 2.130 ( -2.075 -0.197 3.849) 4.378 2.130 ( 2.075 -0.197 3.849) 4.378 2.380 ( -1.979 -0.933 -0.236) 2.201 2.380 ( 1.979 -0.933 -0.236) 2.201 2.476 ( -2.379 2.593 -1.383) 3.781 2.476 ( 2.379 2.593 -1.383) 3.781 2.532 ( -10.361 2.244 -1.301) 10.681 2.532 ( 10.361 2.244 -1.301) 10.681 2.844 ( -4.826 5.107 -5.974) 9.223 2.844 ( 4.826 5.107 -5.974) 9.223 3.086 ( -2.015 1.661 17.255) 17.451 3.086 ( 2.015 1.661 17.255) 17.451 3.468 ( -2.447 -2.467 -0.900) 3.589 3.468 ( 2.447 -2.467 -0.900) 3.589 3.577 ( -5.600 -5.090 1.540) 7.723 3.577 ( 5.600 -5.090 1.540) 7.723 3.709 ( -2.086 -0.495 0.242) 2.158 3.709 ( 2.086 -0.495 0.242) 2.158 3.748 ( -2.043 -9.420 2.250) 9.898 3.748 ( 2.043 -9.420 2.250) 9.898 3.993 ( -4.265 1.138 2.727) 5.189 3.993 ( 4.265 1.138 2.727) 5.189 4.081 ( -1.429 1.022 4.575) 4.901 4.081 ( 1.429 1.022 4.575) 4.901 4.198 ( -1.544 0.190 -2.979) 3.361 4.198 ( 1.544 0.190 -2.979) 3.361 4.407 ( -4.314 9.375 -1.620) 10.447 4.407 ( 4.314 9.375 -1.620) 10.447 4.526 ( -2.065 4.913 2.077) 5.720 4.526 ( 2.065 4.913 2.077) 5.720 4.749 ( -1.193 -6.084 -5.260) 8.131 4.749 ( 1.193 -6.084 -5.260) 8.131 4.968 ( -0.782 -0.989 -10.248) 10.325 4.968 ( 0.782 -0.989 -10.248) 10.325 5.077 ( -2.124 5.831 -4.426) 7.623 5.077 ( 2.124 5.831 -4.426) 7.623 5.242 ( -1.768 -2.655 -9.006) 9.554 5.242 ( 1.768 -2.655 -9.006) 9.554 5.377 ( -1.343 12.216 -2.824) 12.610 5.377 ( 1.343 12.216 -2.824) 12.610 5.623 ( -0.850 9.150 -3.412) 9.803 5.623 ( 0.850 9.150 -3.412) 9.803 6.230 ( -1.419 12.802 -0.093) 12.880 6.230 ( 1.419 12.802 -0.093) 12.880 6.596 ( -0.962 12.616 -3.695) 13.181 6.596 ( 0.962 12.616 -3.695) 13.181 6.946 ( -1.062 4.742 10.635) 11.693 6.946 ( 1.062 4.742 10.635) 11.693 7.415 ( -0.895 3.459 -1.295) 3.800 7.415 ( 0.895 3.459 -1.295) 3.800 7.635 ( -2.861 -1.459 6.967) 7.672 7.635 ( 2.861 -1.459 6.967) 7.672 7.822 ( -2.237 1.268 -4.128) 4.864 7.822 ( 2.237 1.268 -4.128) 4.864 7.913 ( -10.057 -1.252 10.398) 14.520 7.913 ( 10.057 -1.252 10.398) 14.520 8.138 ( -2.567 2.937 -1.338) 4.124 8.138 ( 2.567 2.937 -1.338) 4.124 8.204 ( -8.314 0.776 -2.638) 8.757 8.204 ( 8.314 0.776 -2.638) 8.757 8.602 ( -3.146 -3.857 2.091) 5.399 8.602 ( 3.146 -3.857 2.091) 5.399 9.267 ( -3.049 -3.904 1.033) 5.060 9.267 ( 3.049 -3.904 1.033) 5.060 9.534 ( -0.582 -3.189 -0.065) 3.242 9.534 ( 0.582 -3.189 -0.065) 3.242 10.260 ( -13.261 -14.628 -8.716) 21.583 10.260 ( 13.261 -14.628 -8.716) 21.583 10.408 ( -4.156 -5.456 -4.552) 8.232 10.408 ( 4.156 -5.456 -4.552) 8.232 10.606 ( -5.330 -6.190 1.473) 8.300 10.606 ( 5.330 -6.190 1.473) 8.300 11.060 ( -2.800 -5.853 -3.501) 7.373 11.060 ( 2.800 -5.853 -3.501) 7.373 15.759 ( -3.038 9.183 1.402) 9.774 15.759 ( 3.038 9.183 1.402) 9.774 15.982 ( -2.523 0.349 -3.925) 4.679 15.982 ( 2.523 0.349 -3.925) 4.679 16.267 ( -2.400 5.228 4.420) 7.255 16.267 ( 2.400 5.228 4.420) 7.255 16.403 ( -2.205 7.323 3.123) 8.261 16.403 ( 2.205 7.323 3.123) 8.261 16.505 ( -0.478 13.988 1.739) 14.104 16.505 ( 0.478 13.988 1.739) 14.104 16.874 ( -11.967 9.937 13.755) 20.764 16.874 ( 11.967 9.937 13.755) 20.764 18.183 ( -3.067 -2.178 0.701) 3.827 18.183 ( 3.067 -2.178 0.701) 3.827 18.875 ( -3.068 -4.331 -2.328) 5.796 18.875 ( 3.068 -4.331 -2.328) 5.796 19.095 ( -4.461 -3.181 1.249) 5.620 19.095 ( 4.461 -3.181 1.249) 5.620 19.350 ( -0.930 -7.969 3.644) 8.812 19.350 ( 0.930 -7.969 3.644) 8.812 ======================= Grid point 100 (37/60) ======================= q-point: ( 0.00 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 0.000 -2.361 2.225) 3.244 1.037 ( 0.000 13.587 7.088) 15.325 1.199 ( 0.000 -1.786 -0.000) 1.786 1.243 ( 0.000 10.665 15.710) 18.988 1.505 ( 0.000 -2.435 8.328) 8.676 1.523 ( 0.000 3.185 0.526) 3.229 1.618 ( 0.000 4.107 6.964) 8.085 1.649 ( 0.000 3.517 10.418) 10.996 1.722 ( 0.000 1.814 11.410) 11.553 1.782 ( 0.000 7.663 -1.241) 7.763 1.839 ( 0.000 -2.909 7.995) 8.508 2.069 ( 0.000 1.375 2.284) 2.666 2.094 ( 0.000 -5.033 0.785) 5.094 2.124 ( 0.000 0.237 1.524) 1.542 2.221 ( 0.000 5.730 -1.169) 5.848 2.226 ( 0.000 -5.155 -1.453) 5.356 2.263 ( 0.000 6.284 1.358) 6.429 2.328 ( 0.000 2.402 2.120) 3.204 2.345 ( 0.000 0.164 -1.194) 1.205 2.424 ( 0.000 -2.231 -0.129) 2.234 2.482 ( 0.000 19.616 4.396) 20.103 2.873 ( 0.000 3.000 -2.010) 3.611 2.968 ( 0.000 1.971 -2.373) 3.085 3.132 ( 0.000 1.990 7.025) 7.301 3.135 ( 0.000 -5.965 -6.281) 8.662 3.152 ( 0.000 -3.649 0.064) 3.650 3.210 ( 0.000 3.128 7.695) 8.306 3.275 ( 0.000 3.758 18.580) 18.956 3.390 ( 0.000 -7.399 6.562) 9.890 3.560 ( 0.000 -5.180 1.257) 5.330 3.680 ( 0.000 -2.441 6.598) 7.035 3.741 ( 0.000 -3.265 0.679) 3.334 3.761 ( 0.000 -0.218 -4.613) 4.618 3.847 ( 0.000 -0.744 4.611) 4.671 3.896 ( 0.000 -4.913 5.657) 7.492 3.918 ( 0.000 1.409 2.711) 3.055 4.002 ( 0.000 6.395 2.266) 6.785 4.027 ( 0.000 3.537 0.435) 3.563 4.242 ( 0.000 5.727 -11.214) 12.592 4.252 ( 0.000 6.953 3.873) 7.959 4.441 ( 0.000 -7.081 -2.622) 7.551 4.499 ( 0.000 -1.411 1.335) 1.942 4.599 ( 0.000 4.405 5.289) 6.883 4.599 ( 0.000 -5.792 -1.240) 5.923 4.715 ( 0.000 3.212 -2.159) 3.870 4.894 ( 0.000 1.643 -8.740) 8.893 4.902 ( 0.000 1.609 -12.741) 12.843 5.039 ( 0.000 9.628 -8.866) 13.089 5.109 ( 0.000 -1.914 -7.579) 7.817 5.147 ( 0.000 0.228 -9.004) 9.007 5.177 ( 0.000 3.221 -6.652) 7.391 5.198 ( 0.000 -5.293 -10.414) 11.682 5.615 ( 0.000 16.100 -0.796) 16.120 5.712 ( 0.000 17.297 -5.218) 18.067 5.866 ( 0.000 12.765 -0.165) 12.766 5.930 ( 0.000 16.184 -1.036) 16.217 6.484 ( 0.000 15.862 1.425) 15.926 6.634 ( 0.000 15.877 -6.055) 16.992 6.748 ( 0.000 11.191 -0.155) 11.192 6.908 ( 0.000 13.707 -4.491) 14.424 7.082 ( 0.000 6.597 11.716) 13.446 7.100 ( 0.000 10.459 7.240) 12.721 7.446 ( 0.000 1.041 5.331) 5.432 7.519 ( 0.000 4.110 2.024) 4.582 7.566 ( 0.000 0.569 4.640) 4.675 7.672 ( 0.000 -0.365 6.075) 6.086 7.682 ( 0.000 -2.142 5.662) 6.053 7.854 ( 0.000 4.674 -4.934) 6.796 7.920 ( 0.000 -1.485 -4.202) 4.457 7.948 ( 0.000 2.310 -7.041) 7.411 8.124 ( 0.000 3.637 0.496) 3.670 8.197 ( 0.000 -7.935 9.451) 12.340 8.299 ( 0.000 1.950 -0.425) 1.995 8.370 ( 0.000 -1.385 -0.019) 1.385 8.393 ( 0.000 -2.003 3.669) 4.180 8.587 ( 0.000 -8.598 -0.979) 8.653 9.077 ( 0.000 -8.005 3.420) 8.705 9.364 ( 0.000 2.163 0.726) 2.281 9.389 ( 0.000 -8.744 -3.659) 9.478 9.468 ( 0.000 2.179 -1.487) 2.638 9.606 ( 0.000 -3.189 8.097) 8.703 10.098 ( 0.000 -12.985 -6.970) 14.737 10.109 ( 0.000 -20.069 -4.722) 20.617 10.219 ( 0.000 -5.151 -6.291) 8.131 10.490 ( 0.000 -7.298 3.186) 7.963 10.658 ( 0.000 -8.344 5.386) 9.932 10.838 ( 0.000 -8.614 -7.592) 11.482 10.956 ( 0.000 -9.476 -4.092) 10.322 15.833 ( 0.000 3.490 1.009) 3.633 15.918 ( 0.000 0.372 -1.369) 1.418 15.967 ( 0.000 -0.440 0.917) 1.017 15.992 ( 0.000 -2.507 1.209) 2.783 16.393 ( 0.000 19.820 2.565) 19.985 16.459 ( 0.000 12.508 2.574) 12.770 16.540 ( 0.000 11.027 7.677) 13.436 16.622 ( 0.000 9.606 6.961) 11.863 16.862 ( 0.000 10.525 13.387) 17.029 16.895 ( 0.000 16.417 3.502) 16.786 16.955 ( 0.000 27.019 -5.235) 27.521 17.549 ( 0.000 10.440 -9.234) 13.938 18.102 ( 0.000 -6.406 -0.634) 6.437 18.152 ( 0.000 -2.559 -6.749) 7.218 18.582 ( 0.000 -9.831 -11.690) 15.274 18.780 ( 0.000 -8.726 1.689) 8.888 18.967 ( 0.000 -3.380 12.628) 13.073 19.057 ( 0.000 -10.748 11.848) 15.997 19.140 ( 0.000 -9.380 10.645) 14.188 19.156 ( 0.000 -6.268 -5.981) 8.664 ======================= Grid point 101 (38/60) ======================= q-point: ( 0.25 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( -1.240 1.074 3.723) 4.068 1.003 ( -3.417 12.110 7.726) 14.765 1.229 ( 3.867 -1.891 0.311) 4.316 1.286 ( 4.629 9.185 14.297) 17.613 1.452 ( -5.541 -1.337 0.800) 5.756 1.496 ( -4.884 3.965 13.354) 14.762 1.635 ( 5.558 4.297 1.593) 7.204 1.692 ( 1.898 2.966 9.527) 10.157 1.720 ( -0.041 1.797 10.344) 10.499 1.826 ( 4.917 5.691 1.388) 7.648 1.849 ( -0.506 -0.874 3.847) 3.977 2.005 ( -4.068 -0.667 3.385) 5.334 2.074 ( -2.305 -1.360 0.377) 2.703 2.127 ( -0.312 -0.784 1.813) 2.000 2.150 ( -5.201 5.733 -0.738) 7.776 2.177 ( -5.458 3.216 1.078) 6.426 2.290 ( 4.826 -3.021 -0.537) 5.719 2.351 ( 1.574 0.725 1.361) 2.204 2.426 ( 4.269 -0.445 -0.480) 4.319 2.446 ( 2.087 -2.148 -0.689) 3.073 2.540 ( 6.084 15.848 4.049) 17.452 2.821 ( -6.659 2.708 0.208) 7.192 2.943 ( -0.574 5.921 -4.957) 7.743 3.025 ( -5.724 1.115 -2.646) 6.404 3.133 ( 0.537 4.958 14.130) 14.984 3.191 ( 0.403 3.306 8.822) 9.430 3.284 ( 3.618 -2.605 9.258) 10.275 3.331 ( 7.089 -7.524 0.967) 10.383 3.406 ( 1.400 -5.996 7.835) 9.964 3.509 ( -4.654 -5.117 2.215) 7.263 3.652 ( -2.582 -2.906 -0.054) 3.888 3.692 ( -5.751 -2.286 1.194) 6.303 3.702 ( -2.091 -0.371 -2.766) 3.487 3.835 ( -6.404 4.537 0.984) 7.910 3.905 ( 4.654 -1.981 6.162) 7.973 3.952 ( 1.965 -0.889 3.952) 4.502 4.021 ( 6.754 -3.298 4.400) 8.710 4.137 ( 4.668 6.413 3.087) 8.512 4.225 ( -0.988 4.052 -8.160) 9.164 4.259 ( 0.131 5.887 3.060) 6.636 4.454 ( 1.246 -6.076 -3.138) 6.951 4.494 ( -0.614 -2.093 0.019) 2.181 4.600 ( 0.309 1.229 3.843) 4.047 4.611 ( 1.228 0.849 -2.812) 3.184 4.692 ( -1.574 2.003 -3.358) 4.215 4.833 ( -5.043 6.529 -12.107) 14.650 4.936 ( 1.873 0.117 -7.842) 8.063 5.008 ( -2.478 5.664 -7.605) 9.801 5.135 ( 1.811 -2.881 -9.963) 10.528 5.146 ( 0.686 -0.479 -8.439) 8.481 5.174 ( -0.747 -0.035 -8.424) 8.458 5.199 ( -0.006 0.267 -8.025) 8.029 5.635 ( 2.125 16.230 -1.357) 16.424 5.707 ( -0.800 16.943 -4.579) 17.569 5.868 ( 0.307 13.573 -0.442) 13.583 5.913 ( -1.687 16.110 -1.043) 16.232 6.498 ( 1.550 15.923 1.189) 16.043 6.587 ( -3.452 15.760 -2.181) 16.280 6.810 ( 4.883 12.017 -4.067) 13.594 6.907 ( -0.377 13.754 -5.246) 14.726 7.077 ( -0.459 6.784 11.308) 13.195 7.088 ( -1.037 9.085 8.618) 12.566 7.469 ( 2.110 2.101 4.309) 5.238 7.516 ( -0.350 4.452 1.940) 4.869 7.567 ( 0.411 -0.403 4.826) 4.860 7.638 ( -2.479 -2.203 6.285) 7.106 7.740 ( 5.107 -1.238 7.124) 8.853 7.848 ( 0.565 3.876 -5.424) 6.691 7.902 ( -2.592 0.664 -4.843) 5.533 7.997 ( 2.397 -0.746 1.338) 2.845 8.103 ( -5.210 -3.405 3.469) 7.125 8.165 ( 3.557 3.725 -0.546) 5.179 8.261 ( -2.201 2.118 -2.035) 3.670 8.342 ( -4.059 2.708 0.047) 4.880 8.443 ( 3.210 -6.742 2.540) 7.887 8.562 ( -2.799 -6.976 0.946) 7.576 9.095 ( 2.575 -7.135 2.323) 7.933 9.265 ( -6.275 -1.181 0.451) 6.401 9.416 ( 1.612 -6.982 -1.353) 7.292 9.477 ( -1.067 -2.087 -0.053) 2.344 9.736 ( 12.035 -6.350 3.034) 13.942 10.048 ( -4.305 -17.913 -4.917) 19.068 10.168 ( 4.888 -13.487 -6.365) 15.694 10.247 ( 2.468 -6.083 -6.424) 9.185 10.477 ( -1.126 -6.649 3.409) 7.556 10.590 ( -6.531 -6.657 3.940) 10.124 10.863 ( 2.220 -8.838 -5.614) 10.703 10.941 ( -1.681 -9.337 -4.111) 10.340 15.843 ( 1.105 3.199 0.951) 3.515 15.904 ( -1.593 1.000 -0.354) 1.914 15.965 ( 0.141 -0.360 0.402) 0.558 15.988 ( -0.548 -2.098 0.677) 2.272 16.440 ( 4.425 18.350 2.096) 18.992 16.478 ( 1.811 12.691 2.755) 13.112 16.559 ( 1.843 11.165 7.766) 13.724 16.611 ( -1.122 9.788 7.108) 12.149 16.828 ( -2.482 11.345 11.395) 16.270 16.866 ( -2.762 18.776 -0.063) 18.979 17.023 ( 6.696 23.428 -1.221) 24.397 17.427 ( -12.544 14.990 -6.558) 20.617 18.078 ( -0.568 -5.443 -2.187) 5.894 18.139 ( -1.772 -6.073 -1.959) 6.623 18.654 ( 5.958 -9.756 -10.547) 15.554 18.772 ( -1.007 -8.860 0.346) 8.924 18.966 ( 0.362 -4.303 11.065) 11.878 19.036 ( -2.283 -9.175 8.535) 12.738 19.154 ( 1.388 -8.827 7.427) 11.619 19.168 ( 0.820 -7.578 -0.277) 7.627 ======================= Grid point 102 (39/60) ======================= q-point: (-0.50 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( -1.797 7.086 6.441) 9.744 0.950 ( 1.797 7.086 6.441) 9.744 1.328 ( -6.419 -0.483 1.701) 6.659 1.328 ( 6.419 -0.483 1.701) 6.659 1.394 ( -5.867 6.309 12.381) 15.083 1.394 ( 5.867 6.309 12.381) 15.083 1.707 ( -0.102 3.585 8.905) 9.600 1.707 ( 0.102 3.585 8.905) 9.600 1.770 ( -6.841 0.284 1.827) 7.086 1.770 ( 6.841 0.284 1.827) 7.086 1.937 ( -6.127 3.334 1.971) 7.249 1.937 ( 6.127 3.334 1.971) 7.249 2.061 ( -3.156 1.941 1.916) 4.171 2.061 ( 3.156 1.941 1.916) 4.171 2.131 ( -0.450 0.014 1.179) 1.262 2.131 ( 0.450 0.014 1.179) 1.262 2.351 ( -1.765 -1.030 0.556) 2.118 2.351 ( 1.765 -1.030 0.556) 2.118 2.468 ( -0.359 -2.770 -1.405) 3.127 2.468 ( 0.359 -2.770 -1.405) 3.127 2.674 ( -8.724 9.257 2.669) 12.997 2.674 ( 8.724 9.257 2.669) 12.997 2.959 ( -2.141 5.502 -3.592) 6.911 2.959 ( 2.141 5.502 -3.592) 6.911 3.159 ( -2.285 5.801 15.974) 17.148 3.159 ( 2.285 5.801 15.974) 17.148 3.374 ( -3.931 -6.400 2.244) 7.839 3.374 ( 3.931 -6.400 2.244) 7.839 3.439 ( -2.911 -7.548 5.720) 9.908 3.439 ( 2.911 -7.548 5.720) 9.908 3.620 ( -1.203 -1.975 -2.965) 3.760 3.620 ( 1.203 -1.975 -2.965) 3.760 3.727 ( -4.562 2.623 -0.581) 5.295 3.727 ( 4.562 2.623 -0.581) 5.295 3.968 ( -1.322 -2.554 7.374) 7.915 3.968 ( 1.322 -2.554 7.374) 7.915 4.125 ( -4.568 1.052 0.921) 4.777 4.125 ( 4.568 1.052 0.921) 4.777 4.245 ( -1.882 4.428 1.706) 5.104 4.245 ( 1.882 4.428 1.706) 5.104 4.477 ( -1.249 -3.201 -3.666) 5.024 4.477 ( 1.249 -3.201 -3.666) 5.024 4.612 ( -0.998 -0.176 1.984) 2.228 4.612 ( 0.998 -0.176 1.984) 2.228 4.729 ( -5.697 7.759 -10.355) 14.138 4.729 ( 5.697 7.759 -10.355) 14.138 4.969 ( -1.979 1.143 -6.851) 7.222 4.969 ( 1.979 1.143 -6.851) 7.222 5.151 ( -0.891 -3.559 -11.093) 11.684 5.151 ( 0.891 -3.559 -11.093) 11.684 5.184 ( -1.687 2.209 -6.614) 7.175 5.184 ( 1.687 2.209 -6.614) 7.175 5.678 ( -2.357 16.416 -2.869) 16.830 5.678 ( 2.357 16.416 -2.869) 16.830 5.882 ( -1.430 15.261 -0.936) 15.357 5.882 ( 1.430 15.261 -0.936) 15.357 6.535 ( -2.517 15.979 0.241) 16.178 6.535 ( 2.517 15.979 0.241) 16.178 6.882 ( -2.815 13.238 -6.085) 14.839 6.882 ( 2.815 13.238 -6.085) 14.839 7.074 ( -0.349 7.302 10.620) 12.893 7.074 ( 0.349 7.302 10.620) 12.893 7.502 ( -1.385 4.125 2.277) 4.911 7.502 ( 1.385 4.125 2.277) 4.911 7.592 ( -2.389 -2.270 6.075) 6.911 7.592 ( 2.389 -2.270 6.075) 6.911 7.841 ( -4.589 -0.718 3.050) 5.557 7.841 ( 4.589 -0.718 3.050) 5.557 7.900 ( -6.194 1.393 1.021) 6.430 7.900 ( 6.194 1.393 1.021) 6.430 8.168 ( -5.803 -0.546 -2.946) 6.531 8.168 ( 5.803 -0.546 -2.946) 6.531 8.259 ( -4.108 4.320 -2.079) 6.314 8.259 ( 4.108 4.320 -2.079) 6.314 8.500 ( -3.631 -5.617 2.684) 7.207 8.500 ( 3.631 -5.617 2.684) 7.207 9.166 ( -5.055 -5.190 1.131) 7.333 9.166 ( 5.055 -5.190 1.131) 7.333 9.447 ( -1.876 -5.026 -0.261) 5.371 9.447 ( 1.876 -5.026 -0.261) 5.371 9.933 ( -9.094 -14.877 -2.084) 17.560 9.933 ( 9.094 -14.877 -2.084) 17.560 10.254 ( -3.115 -10.330 -7.202) 12.972 10.254 ( 3.115 -10.330 -7.202) 12.972 10.485 ( -3.508 -4.401 4.147) 6.991 10.485 ( 3.508 -4.401 4.147) 6.991 10.904 ( -2.316 -9.072 -4.366) 10.331 10.904 ( 2.316 -9.072 -4.366) 10.331 15.870 ( -1.932 2.324 0.648) 3.091 15.870 ( 1.932 2.324 0.648) 3.091 15.975 ( -0.812 -1.103 0.144) 1.377 15.975 ( 0.812 -1.103 0.144) 1.377 16.496 ( -0.891 14.555 2.414) 14.780 16.496 ( 0.891 14.555 2.414) 14.780 16.589 ( -1.358 10.755 7.656) 13.271 16.589 ( 1.358 10.755 7.656) 13.271 16.817 ( -1.788 15.429 4.327) 16.124 16.817 ( 1.788 15.429 4.327) 16.124 17.189 ( -12.372 20.775 -2.053) 24.267 17.189 ( 12.372 20.775 -2.053) 24.267 18.099 ( -2.339 -6.530 -1.154) 7.032 18.099 ( 2.339 -6.530 -1.154) 7.032 18.738 ( -3.216 -9.429 -4.441) 10.907 18.738 ( 3.216 -9.429 -4.441) 10.907 18.990 ( -2.379 -6.556 7.744) 10.422 18.990 ( 2.379 -6.556 7.744) 10.422 19.173 ( -0.409 -8.469 4.190) 9.458 19.173 ( 0.409 -8.469 4.190) 9.458 ======================= Grid point 105 (40/60) ======================= q-point: ( 0.00 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( 0.000 5.003 1.957) 5.372 1.145 ( 0.000 0.558 -0.773) 0.953 1.367 ( 0.000 11.262 6.040) 12.779 1.416 ( 0.000 5.209 15.742) 16.582 1.453 ( 0.000 0.793 6.925) 6.971 1.572 ( 0.000 2.287 3.418) 4.113 1.674 ( 0.000 0.800 3.079) 3.181 1.716 ( 0.000 -1.588 9.290) 9.425 1.732 ( 0.000 3.337 9.007) 9.606 1.808 ( 0.000 2.056 6.339) 6.664 1.869 ( 0.000 0.410 -0.255) 0.482 1.992 ( 0.000 -3.566 1.099) 3.732 2.022 ( 0.000 -10.975 -0.625) 10.993 2.049 ( 0.000 -2.755 2.658) 3.829 2.110 ( 0.000 -0.789 -0.648) 1.021 2.272 ( 0.000 -5.230 -0.755) 5.284 2.367 ( 0.000 3.252 0.286) 3.264 2.369 ( 0.000 3.973 -1.704) 4.323 2.393 ( 0.000 3.039 3.502) 4.637 2.438 ( 0.000 2.094 0.916) 2.285 2.829 ( 0.000 12.930 3.087) 13.294 2.852 ( 0.000 -1.879 3.111) 3.635 2.970 ( 0.000 -7.881 -0.564) 7.901 3.016 ( 0.000 -0.089 -2.851) 2.852 3.104 ( 0.000 -0.985 -0.584) 1.145 3.164 ( 0.000 3.936 -2.862) 4.867 3.251 ( 0.000 -4.755 9.892) 10.976 3.416 ( 0.000 11.290 18.388) 21.577 3.429 ( 0.000 -6.496 4.393) 7.842 3.461 ( 0.000 13.464 15.293) 20.376 3.618 ( 0.000 -2.684 -0.225) 2.693 3.693 ( 0.000 -2.711 8.773) 9.182 3.697 ( 0.000 -5.322 1.944) 5.666 3.809 ( 0.000 -0.506 -3.145) 3.186 3.820 ( 0.000 -1.873 0.782) 2.029 4.052 ( 0.000 7.997 -2.541) 8.391 4.097 ( 0.000 -4.602 1.151) 4.744 4.172 ( 0.000 8.558 4.428) 9.636 4.207 ( 0.000 -2.723 -1.052) 2.919 4.318 ( 0.000 -0.148 -5.176) 5.178 4.417 ( 0.000 7.862 0.075) 7.863 4.463 ( 0.000 -3.665 7.571) 8.412 4.477 ( 0.000 -5.485 -4.740) 7.249 4.721 ( 0.000 -2.721 -2.442) 3.657 4.743 ( 0.000 7.963 -3.218) 8.588 4.881 ( 0.000 -1.355 -11.188) 11.270 4.955 ( 0.000 3.138 -9.861) 10.348 5.024 ( 0.000 -4.690 -12.265) 13.131 5.060 ( 0.000 -3.606 -7.230) 8.079 5.083 ( 0.000 -5.279 -11.228) 12.407 5.269 ( 0.000 4.225 -5.617) 7.029 5.274 ( 0.000 6.217 -9.213) 11.114 5.980 ( 0.000 18.655 -1.625) 18.726 6.038 ( 0.000 13.279 -4.338) 13.969 6.107 ( 0.000 9.486 0.791) 9.519 6.213 ( 0.000 10.162 -1.295) 10.245 6.800 ( 0.000 14.508 0.563) 14.519 6.894 ( 0.000 9.547 -2.965) 9.997 6.946 ( 0.000 7.208 0.322) 7.216 7.105 ( 0.000 5.121 -3.492) 6.198 7.235 ( 0.000 8.459 11.426) 14.216 7.253 ( 0.000 2.953 6.672) 7.296 7.414 ( 0.000 -3.567 8.705) 9.407 7.561 ( 0.000 -1.051 4.841) 4.954 7.585 ( 0.000 0.815 5.284) 5.347 7.643 ( 0.000 -2.653 5.675) 6.264 7.692 ( 0.000 2.399 7.964) 8.318 7.844 ( 0.000 -5.100 9.106) 10.437 7.960 ( 0.000 4.756 -6.935) 8.409 7.989 ( 0.000 0.826 -4.644) 4.717 8.098 ( 0.000 1.699 -5.088) 5.365 8.191 ( 0.000 2.814 -0.910) 2.957 8.288 ( 0.000 -1.128 1.630) 1.982 8.325 ( 0.000 -4.084 1.149) 4.243 8.429 ( 0.000 -4.513 -1.933) 4.909 8.448 ( 0.000 2.332 -1.283) 2.662 8.922 ( 0.000 -4.751 2.827) 5.528 9.175 ( 0.000 -11.676 -2.904) 12.032 9.416 ( 0.000 1.897 -1.337) 2.321 9.508 ( 0.000 0.947 -0.867) 1.283 9.573 ( 0.000 1.199 4.941) 5.084 9.815 ( 0.000 -6.630 -2.613) 7.127 9.820 ( 0.000 -13.348 -7.657) 15.388 10.086 ( 0.000 -9.547 -7.731) 12.285 10.358 ( 0.000 -2.075 2.566) 3.300 10.573 ( 0.000 -0.291 2.765) 2.780 10.640 ( 0.000 -10.624 -6.043) 12.222 10.768 ( 0.000 -8.560 -3.194) 9.136 15.879 ( 0.000 1.595 1.603) 2.261 15.919 ( 0.000 -0.103 0.046) 0.113 15.944 ( 0.000 -1.332 1.746) 2.197 15.951 ( 0.000 -1.510 1.521) 2.144 16.675 ( 0.000 8.029 7.308) 10.856 16.690 ( 0.000 7.671 8.099) 11.155 16.817 ( 0.000 8.766 11.932) 14.806 16.854 ( 0.000 16.181 9.435) 18.731 17.004 ( 0.000 9.534 10.404) 14.112 17.346 ( 0.000 23.568 -3.465) 23.821 17.456 ( 0.000 15.508 -8.289) 17.584 17.739 ( 0.000 9.918 -10.191) 14.220 17.945 ( 0.000 -5.294 -3.079) 6.124 18.075 ( 0.000 -4.765 -10.327) 11.373 18.307 ( 0.000 -16.787 -11.813) 20.527 18.555 ( 0.000 -14.047 -5.090) 14.941 18.891 ( 0.000 -4.825 14.208) 15.005 18.917 ( 0.000 -1.200 12.097) 12.156 18.993 ( 0.000 -5.081 11.470) 12.545 18.999 ( 0.000 -8.240 2.206) 8.530 ======================= Grid point 106 (41/60) ======================= q-point: ( 0.25 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 3.482 6.576 2.502) 7.850 1.196 ( 4.791 2.048 -0.406) 5.226 1.276 ( -7.406 9.494 4.870) 12.989 1.413 ( -2.512 -1.220 6.757) 7.311 1.458 ( 2.134 6.030 12.878) 14.379 1.559 ( -2.102 2.590 9.183) 9.770 1.704 ( 2.324 2.342 3.135) 4.552 1.723 ( 0.783 -4.905 7.812) 9.257 1.750 ( 1.600 2.949 7.861) 8.547 1.792 ( -1.285 2.274 6.846) 7.328 1.901 ( 1.827 -2.722 0.492) 3.315 1.926 ( -3.276 -3.742 -0.382) 4.988 2.024 ( 3.536 -0.622 2.475) 4.361 2.101 ( -0.415 -0.937 1.287) 1.645 2.165 ( 5.454 -4.528 -2.985) 7.692 2.253 ( -4.939 1.292 -1.794) 5.411 2.297 ( -1.819 2.647 0.283) 3.224 2.338 ( -1.003 -0.496 1.452) 1.834 2.392 ( -1.880 -1.063 1.809) 2.817 2.443 ( -1.211 -0.316 0.713) 1.440 2.824 ( -0.253 8.324 2.898) 8.818 2.843 ( -0.899 3.154 3.366) 4.699 2.987 ( 1.667 -5.272 -0.592) 5.561 3.030 ( 1.105 0.689 -2.291) 2.636 3.149 ( 3.299 -1.271 -0.049) 3.535 3.176 ( 2.812 -0.826 -1.370) 3.236 3.246 ( -0.784 -3.474 9.298) 9.957 3.369 ( -4.544 -1.184 4.014) 6.177 3.433 ( -0.089 6.616 15.838) 17.165 3.449 ( -1.077 10.473 17.802) 20.682 3.602 ( -0.382 -0.701 -2.853) 2.962 3.669 ( -2.300 -1.491 8.978) 9.387 3.726 ( 2.478 0.944 -2.890) 3.922 3.830 ( 4.215 -1.434 5.519) 7.091 3.906 ( 5.001 -1.181 -2.086) 5.546 3.979 ( -4.729 2.709 0.558) 5.478 4.048 ( -4.603 7.781 -0.296) 9.046 4.182 ( 4.086 -10.042 2.586) 11.146 4.239 ( -7.143 -3.358 -0.189) 7.895 4.301 ( 3.992 3.107 -0.464) 5.080 4.400 ( -1.223 2.757 -1.374) 3.315 4.456 ( -1.248 1.082 -3.373) 3.756 4.524 ( 4.522 -3.097 4.629) 7.174 4.683 ( -3.541 -1.626 1.422) 4.148 4.792 ( 4.331 7.462 -10.209) 13.367 4.897 ( 0.790 1.508 -12.138) 12.257 4.945 ( 0.382 1.071 -7.417) 7.504 5.026 ( 0.077 -4.193 -12.126) 12.831 5.072 ( 0.060 -3.443 -11.778) 12.271 5.118 ( 4.548 -3.332 -7.331) 9.248 5.189 ( -6.309 6.016 -7.243) 11.334 5.275 ( -2.031 2.659 -7.492) 8.205 5.990 ( 1.026 17.580 -1.713) 17.693 6.029 ( -0.853 13.630 -3.294) 14.049 6.127 ( 2.009 10.100 -0.037) 10.298 6.201 ( -1.402 10.425 -1.157) 10.582 6.811 ( 1.101 14.041 0.418) 14.090 6.867 ( -1.917 11.147 -1.031) 11.357 6.995 ( 4.096 5.399 -2.247) 7.139 7.102 ( -0.677 4.552 -4.671) 6.558 7.225 ( -0.942 6.892 10.528) 12.618 7.237 ( -1.341 5.677 9.820) 11.422 7.435 ( 2.179 -4.257 7.766) 9.120 7.534 ( -2.562 -3.667 5.615) 7.178 7.601 ( 1.306 2.538 5.273) 5.997 7.636 ( -0.727 1.850 6.733) 7.021 7.719 ( 2.981 -1.122 7.255) 7.924 7.835 ( -1.401 -5.490 9.162) 10.773 7.942 ( -0.418 4.438 -6.121) 7.573 8.024 ( 0.470 2.454 -4.689) 5.313 8.060 ( -0.786 0.088 -4.216) 4.290 8.210 ( -1.940 -1.510 -2.174) 3.281 8.264 ( 1.593 0.824 -0.380) 1.833 8.347 ( 1.275 -1.087 -0.109) 1.679 8.422 ( -1.209 -0.472 -0.865) 1.560 8.431 ( -1.574 -2.758 -0.274) 3.187 8.972 ( 5.650 -2.798 2.257) 6.697 9.208 ( 2.045 -7.429 -3.044) 8.285 9.313 ( -7.477 -0.138 1.399) 7.608 9.435 ( -5.148 -2.356 0.153) 5.664 9.661 ( 4.851 -0.656 0.903) 4.978 9.774 ( -2.487 -6.605 -3.412) 7.840 9.895 ( 6.093 -12.600 -6.283) 15.342 10.073 ( -1.947 -11.566 -7.147) 13.734 10.386 ( 3.045 -0.046 2.249) 3.786 10.532 ( -3.770 0.409 1.650) 4.135 10.667 ( 2.344 -10.028 -4.556) 11.261 10.752 ( -1.769 -8.764 -3.359) 9.551 15.884 ( 0.573 1.437 1.450) 2.120 15.913 ( -0.672 0.277 0.372) 0.817 15.943 ( 0.038 -1.388 1.672) 2.173 15.950 ( -0.151 -1.543 1.446) 2.120 16.693 ( 2.026 8.174 7.903) 11.549 16.718 ( 2.777 7.736 8.905) 12.118 16.798 ( -1.829 8.655 11.467) 14.483 16.849 ( -1.530 11.198 12.414) 16.788 17.034 ( 4.285 14.319 5.001) 15.761 17.286 ( -6.190 21.081 -3.234) 22.207 17.509 ( 5.637 16.969 -8.922) 19.984 17.735 ( -1.812 15.961 -11.484) 19.746 17.933 ( -1.331 -5.021 -3.582) 6.309 17.972 ( -6.915 -10.265 -5.980) 13.746 18.393 ( 6.509 -15.394 -10.993) 20.005 18.540 ( -1.754 -14.376 -6.089) 15.710 18.884 ( -0.467 -3.707 13.469) 13.978 18.903 ( -1.232 -2.030 12.891) 13.108 19.002 ( 0.782 -7.145 6.200) 9.493 19.008 ( 0.687 -6.866 7.259) 10.015 ======================= Grid point 107 (42/60) ======================= q-point: (-0.50 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( -7.055 9.378 3.652) 12.290 1.125 ( 7.055 9.378 3.652) 12.290 1.323 ( -6.817 0.066 1.026) 6.894 1.323 ( 6.817 0.066 1.026) 6.894 1.512 ( -3.202 4.393 13.493) 14.547 1.512 ( 3.202 4.393 13.493) 14.547 1.726 ( -0.955 -4.693 5.022) 6.939 1.726 ( 0.955 -4.693 5.022) 6.939 1.772 ( -0.930 2.985 8.342) 8.909 1.772 ( 0.930 2.985 8.342) 8.909 1.914 ( -1.167 -1.711 -0.199) 2.080 1.914 ( 1.167 -1.711 -0.199) 2.080 2.091 ( -1.942 0.552 2.710) 3.380 2.091 ( 1.942 0.552 2.710) 3.380 2.182 ( -0.837 3.903 -4.425) 5.960 2.182 ( 0.837 3.903 -4.425) 5.960 2.326 ( -4.086 -2.340 1.445) 4.925 2.326 ( 4.086 -2.340 1.445) 4.925 2.389 ( -4.071 -4.411 0.931) 6.074 2.389 ( 4.071 -4.411 0.932) 6.074 2.827 ( -0.704 5.792 3.157) 6.634 2.827 ( 0.704 5.792 3.157) 6.634 3.022 ( -1.911 -0.900 -1.333) 2.498 3.022 ( 1.911 -0.900 -1.333) 2.498 3.205 ( -3.529 -2.288 5.883) 7.231 3.205 ( 3.529 -2.288 5.883) 7.231 3.271 ( -6.134 -3.530 -1.225) 7.182 3.271 ( 6.134 -3.530 -1.225) 7.182 3.434 ( -0.412 8.545 17.735) 19.691 3.434 ( 0.412 8.545 17.735) 19.691 3.621 ( -2.494 0.777 2.417) 3.559 3.621 ( 2.494 0.777 2.417) 3.559 3.808 ( -6.426 4.480 -1.097) 7.910 3.808 ( 6.426 4.480 -1.097) 7.910 3.946 ( -5.676 2.270 3.691) 7.141 3.946 ( 5.676 2.270 3.691) 7.141 4.087 ( -9.038 -4.831 0.813) 10.280 4.087 ( 9.038 -4.831 0.813) 10.280 4.275 ( -5.106 -5.826 -0.528) 7.764 4.275 ( 5.106 -5.826 -0.528) 7.764 4.424 ( -2.543 3.449 -1.035) 4.408 4.424 ( 2.543 3.449 -1.035) 4.408 4.607 ( -4.722 -1.154 2.471) 5.453 4.607 ( 4.722 -1.154 2.471) 5.453 4.866 ( -3.458 4.504 -13.223) 14.391 4.866 ( 3.458 4.504 -13.223) 14.391 5.004 ( -3.799 0.056 -8.702) 9.495 5.004 ( 3.799 0.056 -8.702) 9.495 5.086 ( -2.955 0.519 -9.672) 10.127 5.086 ( 2.955 0.519 -9.672) 10.127 5.211 ( -4.935 -0.522 -7.402) 8.911 5.211 ( 4.935 -0.522 -7.402) 8.911 6.011 ( -1.203 15.327 -2.192) 15.529 6.011 ( 1.203 15.327 -2.192) 15.529 6.167 ( -2.283 10.619 -0.780) 10.890 6.167 ( 2.283 10.619 -0.780) 10.890 6.836 ( -1.623 12.858 -0.039) 12.960 6.836 ( 1.623 12.858 -0.039) 12.960 7.066 ( -3.449 3.882 -4.814) 7.081 7.066 ( 3.449 3.882 -4.814) 7.081 7.219 ( -0.497 6.986 11.284) 13.281 7.219 ( 0.497 6.986 11.284) 13.281 7.482 ( -3.024 -4.765 6.689) 8.752 7.482 ( 3.024 -4.765 6.689) 8.752 7.621 ( -0.920 3.611 5.955) 7.025 7.621 ( 0.920 3.611 5.955) 7.025 7.786 ( -3.918 -4.175 8.598) 10.330 7.786 ( 3.918 -4.175 8.598) 10.330 7.967 ( -3.183 4.291 -5.635) 7.765 7.967 ( 3.183 4.291 -5.635) 7.765 8.130 ( -5.314 -3.090 -2.673) 6.703 8.130 ( 5.314 -3.090 -2.673) 6.703 8.330 ( -3.647 2.218 -2.761) 5.083 8.330 ( 3.647 2.218 -2.761) 5.083 8.409 ( -0.825 -2.815 1.130) 3.144 8.409 ( 0.825 -2.815 1.130) 3.144 9.107 ( -9.085 0.544 0.810) 9.138 9.107 ( 9.085 0.544 0.810) 9.138 9.335 ( -5.766 -6.338 -0.113) 8.569 9.335 ( 5.766 -6.338 -0.113) 8.569 9.727 ( -3.007 -4.294 -1.778) 5.535 9.727 ( 3.007 -4.294 -1.778) 5.535 10.006 ( -5.592 -13.066 -6.400) 15.587 10.006 ( 5.592 -13.066 -6.400) 15.587 10.456 ( -4.547 1.589 1.742) 5.122 10.456 ( 4.547 1.589 1.742) 5.122 10.712 ( -2.579 -9.411 -3.810) 10.475 10.712 ( 2.579 -9.411 -3.810) 10.475 15.898 ( -0.921 0.957 1.013) 1.671 15.898 ( 0.921 0.957 1.013) 1.671 15.946 ( -0.263 -1.500 1.468) 2.115 15.946 ( 0.263 -1.500 1.468) 2.115 16.736 ( -2.179 8.775 8.818) 12.630 16.736 ( 2.179 8.775 8.818) 12.630 16.799 ( -3.240 7.431 12.722) 15.085 16.799 ( 3.240 7.431 12.722) 15.085 17.152 ( -8.160 18.449 -0.767) 20.188 17.152 ( 8.160 18.449 -0.767) 20.188 17.637 ( -8.051 19.451 -11.506) 23.991 17.637 ( 8.051 19.451 -11.506) 23.991 17.917 ( -0.702 -9.233 -2.807) 9.676 17.917 ( 0.702 -9.233 -2.807) 9.676 18.489 ( -4.194 -14.986 -8.517) 17.740 18.489 ( 4.194 -14.986 -8.517) 17.740 18.885 ( -0.641 -2.728 13.044) 13.342 18.885 ( 0.641 -2.728 13.044) 13.342 19.012 ( -0.285 -7.339 6.787) 10.000 19.012 ( 0.285 -7.339 6.787) 10.000 ======================= Grid point 110 (43/60) ======================= q-point: ( 0.00 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( 0.000 -4.491 1.262) 4.665 1.114 ( 0.000 4.491 1.262) 4.665 1.420 ( 0.000 -2.269 8.320) 8.624 1.420 ( 0.000 2.269 8.320) 8.624 1.615 ( 0.000 -0.599 7.006) 7.032 1.615 ( 0.000 0.599 7.006) 7.032 1.692 ( 0.000 -5.850 7.731) 9.695 1.692 ( 0.000 5.850 7.731) 9.695 1.788 ( 0.000 -1.259 -0.459) 1.340 1.788 ( 0.000 1.259 -0.459) 1.340 1.859 ( 0.000 -3.999 5.707) 6.968 1.859 ( 0.000 3.999 5.707) 6.968 1.996 ( 0.000 -2.257 0.423) 2.296 1.996 ( 0.000 2.257 0.423) 2.296 2.144 ( 0.000 -5.269 0.993) 5.362 2.144 ( 0.000 5.269 0.993) 5.362 2.415 ( 0.000 -0.761 0.730) 1.054 2.415 ( 0.000 0.761 0.730) 1.054 2.435 ( 0.000 -2.085 -0.301) 2.106 2.435 ( 0.000 2.085 -0.301) 2.106 2.857 ( 0.000 -2.841 1.613) 3.267 2.857 ( 0.000 2.841 1.613) 3.267 2.983 ( 0.000 -3.218 -0.759) 3.307 2.983 ( 0.000 3.218 -0.759) 3.307 3.135 ( 0.000 -3.778 7.314) 8.232 3.135 ( 0.000 3.778 7.314) 8.232 3.302 ( 0.000 -6.012 1.849) 6.290 3.302 ( 0.000 6.012 1.849) 6.290 3.587 ( 0.000 -3.470 12.078) 12.567 3.587 ( 0.000 3.470 12.078) 12.567 3.623 ( 0.000 -0.879 4.123) 4.215 3.623 ( 0.000 0.879 4.123) 4.215 3.787 ( 0.000 -15.578 6.292) 16.801 3.787 ( 0.000 15.578 6.292) 16.801 3.807 ( 0.000 -1.875 -1.094) 2.171 3.807 ( 0.000 1.875 -1.094) 2.171 4.221 ( 0.000 -7.600 -3.129) 8.219 4.221 ( 0.000 7.600 -3.129) 8.219 4.310 ( 0.000 -0.882 -2.225) 2.393 4.310 ( 0.000 0.882 -2.225) 2.393 4.380 ( 0.000 -1.502 3.530) 3.836 4.380 ( 0.000 1.502 3.530) 3.836 4.596 ( 0.000 -8.677 -1.181) 8.757 4.596 ( 0.000 8.677 -1.181) 8.757 4.873 ( 0.000 -2.217 -9.681) 9.932 4.873 ( 0.000 2.217 -9.681) 9.932 4.964 ( 0.000 -1.819 -10.148) 10.310 4.964 ( 0.000 1.819 -10.148) 10.310 5.015 ( 0.000 -2.656 -9.120) 9.498 5.015 ( 0.000 2.656 -9.120) 9.498 5.325 ( 0.000 -0.767 -7.558) 7.596 5.325 ( 0.000 0.767 -7.558) 7.596 6.196 ( 0.000 -1.591 -1.343) 2.082 6.196 ( 0.000 1.591 -1.343) 2.082 6.265 ( 0.000 -6.550 -2.648) 7.065 6.265 ( 0.000 6.550 -2.648) 7.065 7.008 ( 0.000 -1.253 -0.581) 1.381 7.008 ( 0.000 1.253 -0.581) 1.381 7.049 ( 0.000 -9.224 -3.312) 9.801 7.049 ( 0.000 9.224 -3.312) 9.801 7.319 ( 0.000 -4.239 9.841) 10.715 7.319 ( 0.000 4.239 9.841) 10.715 7.431 ( 0.000 -9.393 10.268) 13.916 7.431 ( 0.000 9.393 10.268) 13.916 7.603 ( 0.000 -1.110 5.495) 5.606 7.603 ( 0.000 1.110 5.495) 5.606 7.758 ( 0.000 -3.797 10.126) 10.815 7.758 ( 0.000 3.797 10.126) 10.815 8.003 ( 0.000 -0.248 -5.388) 5.393 8.003 ( 0.000 0.248 -5.388) 5.393 8.191 ( 0.000 -5.516 -6.593) 8.596 8.191 ( 0.000 5.516 -6.593) 8.596 8.256 ( 0.000 -1.665 1.850) 2.489 8.256 ( 0.000 1.665 1.850) 2.489 8.436 ( 0.000 -2.615 0.005) 2.615 8.436 ( 0.000 2.615 0.005) 2.615 8.959 ( 0.000 -7.966 -0.743) 8.001 8.959 ( 0.000 7.966 -0.743) 8.001 9.476 ( 0.000 -4.150 -3.950) 5.729 9.476 ( 0.000 4.150 -3.950) 5.729 9.627 ( 0.000 -4.421 -0.071) 4.422 9.627 ( 0.000 4.421 -0.071) 4.422 9.865 ( 0.000 -9.586 -4.078) 10.417 9.865 ( 0.000 9.586 -4.078) 10.417 10.437 ( 0.000 -8.306 -3.171) 8.891 10.437 ( 0.000 8.306 -3.171) 8.891 10.626 ( 0.000 -5.165 -0.657) 5.206 10.626 ( 0.000 5.165 -0.657) 5.206 15.907 ( 0.000 -1.202 1.546) 1.958 15.907 ( 0.000 1.202 1.546) 1.958 15.932 ( 0.000 -0.381 1.345) 1.397 15.932 ( 0.000 0.381 1.345) 1.397 16.764 ( 0.000 -0.450 9.763) 9.773 16.764 ( 0.000 0.450 9.763) 9.773 16.941 ( 0.000 -2.708 16.220) 16.445 16.941 ( 0.000 2.708 16.220) 16.445 17.353 ( 0.000 -17.743 -2.254) 17.886 17.353 ( 0.000 17.743 -2.254) 17.886 17.768 ( 0.000 -13.157 -2.463) 13.386 17.768 ( 0.000 13.157 -2.463) 13.386 18.017 ( 0.000 -3.898 -15.350) 15.837 18.017 ( 0.000 3.898 -15.350) 15.837 18.194 ( 0.000 -20.929 -10.532) 23.429 18.194 ( 0.000 20.929 -10.532) 23.429 18.873 ( 0.000 -2.909 11.390) 11.755 18.873 ( 0.000 2.909 11.390) 11.755 18.926 ( 0.000 -1.711 11.461) 11.588 18.926 ( 0.000 1.711 11.461) 11.588 ======================= Grid point 112 (44/60) ======================= q-point: ( 0.25 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 5.472 -5.138 1.366) 7.629 1.165 ( 5.472 5.138 1.366) 7.629 1.391 ( -3.928 -1.233 5.473) 6.849 1.391 ( -3.928 1.233 5.473) 6.849 1.591 ( -1.467 -6.586 6.670) 9.488 1.591 ( -1.467 6.586 6.670) 9.488 1.645 ( -2.859 -6.243 9.454) 11.684 1.645 ( -2.859 6.243 9.454) 11.684 1.829 ( 2.209 -3.952 3.284) 5.593 1.829 ( 2.209 3.952 3.284) 5.593 1.863 ( 0.206 -3.909 4.507) 5.970 1.863 ( 0.206 3.909 4.507) 5.970 2.058 ( 5.977 -4.380 -0.701) 7.443 2.058 ( 5.977 4.380 -0.701) 7.443 2.160 ( 2.224 -6.159 0.349) 6.557 2.160 ( 2.224 6.159 0.349) 6.557 2.357 ( -5.383 -2.689 1.767) 6.272 2.357 ( -5.383 2.689 1.767) 6.272 2.400 ( -4.173 -3.577 -0.964) 5.580 2.400 ( -4.173 3.577 -0.964) 5.580 2.877 ( 2.413 -3.949 2.135) 5.097 2.877 ( 2.413 3.949 2.135) 5.097 2.989 ( -0.841 -4.849 2.070) 5.339 2.989 ( -0.841 4.849 2.070) 5.339 3.138 ( 1.837 -1.383 2.200) 3.182 3.138 ( 1.837 1.383 2.200) 3.182 3.284 ( -2.475 -4.380 1.598) 5.279 3.284 ( -2.475 4.380 1.598) 5.279 3.583 ( -0.280 -4.256 11.957) 12.695 3.583 ( -0.280 4.256 11.957) 12.695 3.608 ( -1.438 -4.409 10.790) 11.745 3.608 ( -1.438 4.409 10.790) 11.745 3.797 ( 4.814 -6.598 -0.297) 8.173 3.797 ( 4.814 6.598 -0.297) 8.173 3.926 ( 8.676 -9.140 0.916) 12.636 3.926 ( 8.676 9.140 0.916) 12.636 4.107 ( -9.137 -7.485 -0.820) 11.840 4.107 ( -9.137 7.485 -0.820) 11.840 4.248 ( -6.924 -8.357 -3.451) 11.388 4.248 ( -6.924 8.357 -3.451) 11.388 4.453 ( 5.562 -4.452 3.109) 7.773 4.453 ( 5.562 4.452 3.109) 7.773 4.584 ( -1.610 -7.177 0.224) 7.359 4.584 ( -1.610 7.177 0.224) 7.359 4.906 ( 2.669 -3.084 -12.574) 13.219 4.906 ( 2.669 3.084 -12.574) 13.219 4.968 ( -0.396 -0.877 -10.976) 11.018 4.968 ( -0.396 0.877 -10.976) 11.018 5.045 ( 4.487 -1.907 -7.529) 8.970 5.045 ( 4.487 1.907 -7.529) 8.970 5.279 ( -5.030 -2.340 -7.641) 9.443 5.279 ( -5.030 2.340 -7.641) 9.443 6.208 ( 1.251 -2.852 -1.412) 3.419 6.208 ( 1.251 2.852 -1.412) 3.419 6.256 ( -0.922 -6.103 -2.333) 6.598 6.256 ( -0.922 6.103 -2.333) 6.598 7.016 ( 0.839 -3.214 -0.833) 3.425 7.016 ( 0.839 3.214 -0.833) 3.425 7.045 ( -0.430 -8.480 -2.760) 8.928 7.045 ( -0.430 8.480 -2.760) 8.928 7.330 ( 1.277 -5.157 9.638) 11.005 7.330 ( 1.277 5.157 9.638) 11.005 7.406 ( -2.365 -8.159 9.648) 12.854 7.406 ( -2.365 8.159 9.648) 12.854 7.636 ( 3.181 -1.296 6.622) 7.459 7.636 ( 3.181 1.296 6.622) 7.459 7.742 ( -1.833 -3.597 9.568) 10.385 7.742 ( -1.833 3.597 9.568) 10.385 8.013 ( 1.260 -2.401 -4.868) 5.572 8.013 ( 1.260 2.401 -4.868) 5.572 8.129 ( -4.688 -4.758 -3.749) 7.660 8.129 ( -4.688 4.758 -3.749) 7.660 8.308 ( 3.704 -2.675 -1.255) 4.739 8.308 ( 3.704 2.675 -1.255) 4.739 8.413 ( -2.223 -2.199 -0.894) 3.252 8.413 ( -2.223 2.199 -0.894) 3.252 9.030 ( 7.429 -7.697 -0.170) 10.699 9.030 ( 7.429 7.697 -0.170) 10.699 9.369 ( -9.321 -4.143 -1.285) 10.281 9.369 ( -9.321 4.143 -1.285) 10.281 9.693 ( 5.036 -5.053 -2.765) 7.651 9.693 ( 5.036 5.053 -2.765) 7.651 9.839 ( -2.773 -9.436 -4.304) 10.735 9.839 ( -2.773 9.436 -4.304) 10.735 10.472 ( 3.527 -7.491 -2.568) 8.669 10.472 ( 3.527 7.491 -2.568) 8.669 10.603 ( -2.483 -5.406 -0.881) 6.014 10.603 ( -2.483 5.406 -0.881) 6.014 15.911 ( 0.354 -1.113 1.518) 1.915 15.911 ( 0.354 1.113 1.518) 1.915 15.928 ( -0.414 -0.563 1.377) 1.545 15.928 ( -0.414 0.563 1.377) 1.545 16.789 ( 2.706 -0.819 10.671) 11.039 16.789 ( 2.706 0.819 10.671) 11.039 16.914 ( -2.876 -2.324 15.212) 15.655 16.914 ( -2.876 2.324 15.212) 15.655 17.404 ( 5.594 -17.541 -2.894) 18.637 17.404 ( 5.594 17.541 -2.894) 18.637 17.686 ( -7.807 -16.623 -4.089) 18.815 17.686 ( -7.807 16.623 -4.089) 18.815 18.067 ( 4.292 -15.291 -13.010) 20.531 18.067 ( 4.292 15.291 -13.010) 20.531 18.181 ( -1.551 -20.348 -10.684) 23.035 18.181 ( -1.551 20.348 -10.684) 23.035 18.878 ( 0.645 -3.286 11.506) 11.983 18.878 ( 0.645 3.286 11.506) 11.983 18.916 ( -1.026 -2.772 11.557) 11.929 18.916 ( -1.026 2.772 11.557) 11.929 ======================= Grid point 114 (45/60) ======================= q-point: (-0.50 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( -7.301 -5.123 2.138) 9.172 1.284 ( 7.269 -5.112 2.138) 9.140 1.284 ( -7.269 5.112 2.138) 9.140 1.284 ( 7.301 5.123 2.138) 9.172 1.600 ( -2.122 -5.717 8.987) 10.860 1.600 ( 2.113 -5.716 8.987) 10.858 1.600 ( -2.113 5.716 8.987) 10.858 1.600 ( 2.122 5.717 8.987) 10.860 1.856 ( -1.029 -4.275 4.711) 6.445 1.856 ( 1.028 -4.275 4.711) 6.445 1.856 ( -1.028 4.275 4.711) 6.445 1.856 ( 1.029 4.275 4.711) 6.445 2.166 ( -4.628 -5.581 -0.884) 7.304 2.166 ( 4.628 -5.581 -0.884) 7.304 2.166 ( -4.628 5.581 -0.884) 7.304 2.166 ( 4.628 5.581 -0.884) 7.304 2.315 ( -3.393 -2.810 0.504) 4.434 2.315 ( 2.856 -2.656 0.504) 3.933 2.315 ( -2.856 2.656 0.504) 3.933 2.315 ( 3.393 2.810 0.504) 4.434 2.937 ( -3.987 -5.464 3.236) 7.498 2.937 ( 3.967 -5.460 3.236) 7.485 2.937 ( -3.967 5.460 3.236) 7.485 2.937 ( 3.987 5.464 3.236) 7.498 3.212 ( -5.221 -2.075 -0.261) 5.624 3.212 ( -3.873 1.114 -0.261) 4.038 3.212 ( 3.873 -1.114 -0.261) 4.038 3.212 ( 5.221 2.075 -0.261) 5.624 3.587 ( -0.825 -4.841 13.313) 14.189 3.587 ( 0.825 -4.840 13.313) 14.189 3.587 ( -0.825 4.841 13.313) 14.189 3.587 ( 0.825 4.841 13.313) 14.189 3.928 ( -8.798 -7.425 -0.608) 11.528 3.928 ( 6.810 -6.883 -0.608) 9.701 3.928 ( -6.810 6.883 -0.608) 9.701 3.928 ( 8.798 7.425 -0.608) 11.528 4.100 ( -9.040 -9.033 -1.542) 12.872 4.100 ( 8.895 -8.997 -1.542) 12.746 4.100 ( -8.895 8.997 -1.542) 12.746 4.100 ( 9.040 9.033 -1.542) 12.872 4.537 ( -3.798 -5.511 1.916) 6.962 4.537 ( 3.791 -5.509 1.916) 6.957 4.537 ( -3.791 5.509 1.916) 6.957 4.537 ( 3.798 5.511 1.916) 6.962 4.945 ( -1.778 -3.839 -12.873) 13.550 4.945 ( 1.643 -3.824 -12.873) 13.529 4.945 ( -1.643 3.824 -12.873) 13.529 4.945 ( 1.778 3.839 -12.873) 13.550 5.162 ( -7.620 -4.028 -7.375) 11.343 5.162 ( 5.039 -2.839 -7.375) 9.372 5.162 ( -5.039 2.839 -7.375) 9.372 5.162 ( 7.620 4.028 -7.375) 11.343 6.234 ( -1.525 -4.803 -1.752) 5.336 6.234 ( 1.517 -4.803 -1.752) 5.333 6.234 ( -1.517 4.803 -1.752) 5.333 6.234 ( 1.525 4.803 -1.752) 5.336 7.033 ( -0.948 -6.299 -1.639) 6.577 7.033 ( 0.943 -6.298 -1.639) 6.576 7.033 ( -0.943 6.298 -1.639) 6.576 7.033 ( 0.948 6.299 -1.639) 6.577 7.363 ( -2.244 -6.857 9.358) 11.817 7.363 ( 2.194 -6.853 9.358) 11.805 7.363 ( -2.194 6.853 9.358) 11.805 7.363 ( 2.244 6.857 9.358) 11.817 7.696 ( -2.632 -3.996 8.247) 9.535 7.696 ( 1.023 -3.808 8.247) 9.141 7.696 ( -1.023 3.808 8.247) 9.141 7.696 ( 2.632 3.996 8.247) 9.535 8.054 ( -3.461 -4.106 -3.863) 6.615 8.054 ( 3.251 -4.062 -3.863) 6.480 8.054 ( -3.251 4.062 -3.863) 6.480 8.054 ( 3.461 4.106 -3.863) 6.615 8.367 ( -2.846 -1.793 -1.777) 3.804 8.367 ( 0.295 -1.101 -1.777) 2.111 8.367 ( -0.295 1.101 -1.777) 2.111 8.367 ( 2.846 1.793 -1.777) 3.804 9.192 ( -10.039 -6.771 0.055) 12.109 9.192 ( 4.848 -5.150 0.055) 7.073 9.192 ( -4.848 5.150 0.055) 7.073 9.192 ( 10.039 6.771 0.055) 12.109 9.776 ( -4.185 -8.254 -4.203) 10.164 9.776 ( 4.045 -8.236 -4.203) 10.093 9.776 ( -4.045 8.236 -4.203) 10.093 9.776 ( 4.185 8.254 -4.203) 10.164 10.543 ( -3.921 -6.696 -1.557) 7.914 10.543 ( 3.476 -6.634 -1.557) 7.649 10.543 ( -3.476 6.634 -1.557) 7.649 10.543 ( 3.921 6.696 -1.557) 7.914 15.919 ( -0.444 -1.172 1.450) 1.916 15.919 ( 0.326 -1.162 1.450) 1.886 15.919 ( -0.326 1.162 1.450) 1.886 15.919 ( 0.444 1.172 1.450) 1.916 16.850 ( -3.683 -1.915 12.892) 13.543 16.850 ( -1.189 -0.793 12.892) 12.971 16.850 ( 1.189 0.793 12.892) 12.971 16.850 ( 3.683 1.915 12.892) 13.543 17.534 ( -8.511 -17.854 -4.075) 20.195 17.534 ( 8.199 -17.818 -4.075) 20.032 17.534 ( -8.199 17.818 -4.075) 20.032 17.534 ( 8.511 17.854 -4.075) 20.195 18.138 ( -3.309 -19.397 -11.302) 22.692 18.138 ( 3.275 -19.396 -11.302) 22.686 18.138 ( -3.275 19.396 -11.302) 22.686 18.138 ( 3.309 19.397 -11.302) 22.692 18.895 ( -1.170 -3.593 11.636) 12.234 18.895 ( 1.163 -3.592 11.636) 12.233 18.895 ( -1.163 3.592 11.636) 12.233 18.895 ( 1.170 3.593 11.636) 12.234 ======================= Grid point 135 (46/60) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 0.000 0.000 16.820) 16.820 0.995 ( 0.000 0.000 17.664) 17.664 1.247 ( 0.000 0.000 -9.515) 9.515 1.306 ( 0.000 0.000 -14.984) 14.984 1.384 ( 0.000 0.000 -0.641) 0.641 1.388 ( 0.000 0.000 -3.202) 3.202 1.569 ( 0.000 0.000 5.112) 5.112 1.660 ( 0.000 0.000 -4.264) 4.264 1.730 ( 0.000 0.000 14.750) 14.750 1.813 ( 0.000 0.000 7.568) 7.568 1.917 ( 0.000 0.000 7.650) 7.650 1.953 ( 0.000 0.000 7.247) 7.247 2.023 ( 0.000 0.000 1.574) 1.574 2.099 ( 0.000 0.000 -10.873) 10.873 2.221 ( 0.000 0.000 8.803) 8.803 2.253 ( 0.000 0.000 6.262) 6.262 2.260 ( 0.000 0.000 1.807) 1.807 2.285 ( 0.000 0.000 -0.660) 0.660 2.312 ( 0.000 0.000 11.201) 11.201 2.362 ( 0.000 0.000 -5.423) 5.423 2.372 ( 0.000 0.000 -6.894) 6.894 2.520 ( 0.000 0.000 -10.650) 10.650 2.985 ( 0.000 0.000 5.198) 5.198 3.111 ( 0.000 0.000 -8.094) 8.094 3.356 ( 0.000 0.000 7.115) 7.115 3.357 ( 0.000 0.000 5.181) 5.181 3.376 ( 0.000 0.000 -0.656) 0.656 3.386 ( 0.000 0.000 -1.466) 1.466 3.489 ( 0.000 0.000 -0.611) 0.611 3.523 ( 0.000 0.000 -3.691) 3.691 3.601 ( 0.000 0.000 4.436) 4.436 3.763 ( 0.000 0.000 9.253) 9.253 3.806 ( 0.000 0.000 -8.298) 8.298 3.892 ( 0.000 0.000 -0.419) 0.419 4.023 ( 0.000 0.000 5.936) 5.936 4.085 ( 0.000 0.000 3.979) 3.979 4.094 ( 0.000 0.000 6.756) 6.756 4.095 ( 0.000 0.000 1.577) 1.577 4.237 ( 0.000 0.000 -7.888) 7.888 4.240 ( 0.000 0.000 -3.716) 3.716 4.351 ( 0.000 0.000 4.639) 4.639 4.442 ( 0.000 0.000 -2.347) 2.347 4.475 ( 0.000 0.000 -0.510) 0.510 4.554 ( 0.000 0.000 8.987) 8.987 4.646 ( 0.000 0.000 0.939) 0.939 4.661 ( 0.000 0.000 -13.750) 13.750 4.833 ( 0.000 0.000 3.131) 3.131 4.905 ( 0.000 0.000 -0.592) 0.592 4.928 ( 0.000 0.000 2.922) 2.922 5.010 ( 0.000 0.000 -4.419) 4.419 5.056 ( 0.000 0.000 -8.594) 8.594 5.120 ( 0.000 0.000 -11.675) 11.675 5.229 ( 0.000 0.000 -0.033) 0.033 5.230 ( 0.000 0.000 0.053) 0.053 5.437 ( 0.000 0.000 0.035) 0.035 5.476 ( 0.000 0.000 -3.854) 3.854 6.093 ( 0.000 0.000 0.468) 0.468 6.095 ( 0.000 0.000 0.181) 0.181 6.426 ( 0.000 0.000 -0.415) 0.415 6.431 ( 0.000 0.000 -0.939) 0.939 7.054 ( 0.000 0.000 10.143) 10.143 7.143 ( 0.000 0.000 8.676) 8.676 7.254 ( 0.000 0.000 -5.906) 5.906 7.332 ( 0.000 0.000 -6.053) 6.053 7.708 ( 0.000 0.000 7.684) 7.684 7.731 ( 0.000 0.000 0.273) 0.273 7.771 ( 0.000 0.000 -4.215) 4.215 7.839 ( 0.000 0.000 -4.127) 4.127 7.839 ( 0.000 0.000 4.745) 4.745 7.865 ( 0.000 0.000 0.244) 0.244 8.074 ( 0.000 0.000 2.408) 2.408 8.119 ( 0.000 0.000 -2.237) 2.237 8.351 ( 0.000 0.000 1.261) 1.261 8.367 ( 0.000 0.000 -0.936) 0.936 8.763 ( 0.000 0.000 1.793) 1.793 8.784 ( 0.000 0.000 -0.481) 0.481 9.285 ( 0.000 0.000 3.267) 3.267 9.358 ( 0.000 0.000 -3.886) 3.886 9.418 ( 0.000 0.000 3.211) 3.211 9.492 ( 0.000 0.000 -4.518) 4.518 9.979 ( 0.000 0.000 14.946) 14.946 10.226 ( 0.000 0.000 -10.646) 10.646 10.379 ( 0.000 0.000 2.406) 2.406 10.477 ( 0.000 0.000 -7.993) 7.993 10.732 ( 0.000 0.000 5.494) 5.494 10.862 ( 0.000 0.000 -8.512) 8.512 11.036 ( 0.000 0.000 5.303) 5.303 11.130 ( 0.000 0.000 -4.536) 4.536 15.650 ( 0.000 0.000 5.914) 5.914 15.752 ( 0.000 0.000 -3.412) 3.412 15.860 ( 0.000 0.000 2.599) 2.599 15.958 ( 0.000 0.000 -6.252) 6.252 16.233 ( 0.000 0.000 0.428) 0.428 16.235 ( 0.000 0.000 0.222) 0.222 16.298 ( 0.000 0.000 4.630) 4.630 16.323 ( 0.000 0.000 2.332) 2.332 16.410 ( 0.000 0.000 0.550) 0.550 16.414 ( 0.000 0.000 0.134) 0.134 17.069 ( 0.000 0.000 14.720) 14.720 17.236 ( 0.000 0.000 -3.240) 3.240 18.148 ( 0.000 0.000 0.919) 0.919 18.202 ( 0.000 0.000 -2.716) 2.716 18.668 ( 0.000 0.000 3.678) 3.678 18.847 ( 0.000 0.000 -12.474) 12.474 19.295 ( 0.000 0.000 8.856) 8.856 19.302 ( 0.000 0.000 9.682) 9.682 19.405 ( 0.000 0.000 -2.341) 2.341 19.438 ( 0.000 0.000 -3.826) 3.826 ======================= Grid point 136 (47/60) ======================= q-point: ( 0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 3.986 0.000 14.475) 15.013 1.047 ( 5.723 0.000 15.907) 16.905 1.214 ( -4.234 0.000 -2.563) 4.949 1.304 ( -2.134 0.000 -7.243) 7.551 1.350 ( -1.974 0.000 -4.264) 4.699 1.374 ( -1.606 0.000 -4.472) 4.751 1.462 ( -5.879 0.000 1.413) 6.046 1.592 ( -6.805 0.000 -8.204) 10.659 1.747 ( 1.870 0.000 13.246) 13.378 1.809 ( -0.651 0.000 7.463) 7.492 1.963 ( 0.906 0.000 7.053) 7.111 2.006 ( -1.511 0.000 3.549) 3.858 2.053 ( 11.344 0.000 6.918) 13.287 2.193 ( 7.492 0.000 -6.500) 9.919 2.228 ( 0.834 0.000 7.101) 7.150 2.251 ( 0.431 0.000 5.300) 5.317 2.266 ( -0.079 0.000 4.059) 4.060 2.327 ( 4.331 0.000 -2.181) 4.849 2.343 ( 3.942 0.000 8.499) 9.369 2.367 ( 0.453 0.000 -5.211) 5.231 2.392 ( 1.556 0.000 -6.163) 6.357 2.525 ( 0.647 0.000 -9.349) 9.372 2.817 ( -14.103 0.000 2.293) 14.288 2.888 ( -16.182 0.000 -5.020) 16.943 3.332 ( -1.495 0.000 6.685) 6.850 3.373 ( 1.080 0.000 7.772) 7.847 3.427 ( -5.566 0.000 -2.218) 5.991 3.475 ( -2.532 0.000 -2.356) 3.459 3.533 ( 13.323 0.000 2.677) 13.590 3.606 ( 15.401 0.000 -4.788) 16.128 3.660 ( 3.560 0.000 4.087) 5.420 3.745 ( -1.804 0.000 9.869) 10.033 3.832 ( 2.695 0.000 -9.862) 10.223 3.897 ( 0.164 0.000 -3.010) 3.014 4.027 ( -6.534 0.000 5.936) 8.828 4.033 ( 0.996 0.000 6.084) 6.165 4.076 ( -0.878 0.000 3.692) 3.795 4.107 ( 1.148 0.000 1.067) 1.567 4.160 ( -8.254 0.000 -7.760) 11.329 4.200 ( -4.028 0.000 -6.683) 7.803 4.343 ( 0.518 0.000 9.928) 9.942 4.414 ( -2.352 0.000 7.598) 7.954 4.536 ( 4.570 0.000 -10.185) 11.164 4.587 ( 3.339 0.000 8.912) 9.517 4.647 ( -1.545 0.000 -13.974) 14.059 4.661 ( 0.890 0.000 2.681) 2.825 4.856 ( 2.171 0.000 2.368) 3.213 4.905 ( -0.184 0.000 0.018) 0.185 4.922 ( -0.290 0.000 0.807) 0.857 4.985 ( -2.558 0.000 -4.370) 5.064 5.067 ( 1.131 0.000 -9.212) 9.281 5.112 ( -0.894 0.000 -11.286) 11.321 5.226 ( 0.367 0.000 1.423) 1.469 5.242 ( 0.391 0.000 0.227) 0.452 5.435 ( 0.055 0.000 -0.994) 0.995 5.467 ( -0.986 0.000 -3.929) 4.051 6.093 ( 0.046 0.000 0.436) 0.438 6.095 ( -0.024 0.000 0.189) 0.190 6.430 ( 0.417 0.000 -0.473) 0.631 6.434 ( 0.251 0.000 -0.844) 0.881 7.067 ( 1.379 0.000 10.208) 10.301 7.131 ( -1.399 0.000 9.584) 9.686 7.262 ( 0.931 0.000 -6.731) 6.795 7.318 ( -1.466 0.000 -6.456) 6.620 7.730 ( 2.140 0.000 6.690) 7.024 7.740 ( 0.921 0.000 -0.079) 0.924 7.769 ( -0.335 0.000 -3.244) 3.262 7.794 ( -1.614 0.000 1.621) 2.287 7.911 ( 6.246 0.000 3.576) 7.197 7.956 ( 8.508 0.000 -3.106) 9.057 8.080 ( 0.645 0.000 1.543) 1.673 8.112 ( -0.759 0.000 -1.730) 1.890 8.266 ( -9.608 0.000 2.743) 9.991 8.303 ( -6.767 0.000 -1.453) 6.922 8.693 ( -4.144 0.000 2.668) 4.929 8.733 ( -4.674 0.000 -1.103) 4.802 9.302 ( 2.056 0.000 3.712) 4.243 9.347 ( -0.195 0.000 -0.346) 0.397 9.520 ( 4.516 0.000 -1.502) 4.759 9.527 ( 4.121 0.000 -2.420) 4.779 10.079 ( 11.263 0.000 8.827) 14.310 10.256 ( 3.159 0.000 -8.932) 9.475 10.381 ( -0.016 0.000 1.197) 1.198 10.461 ( -2.283 0.000 -7.248) 7.599 10.709 ( -2.119 0.000 4.328) 4.819 10.793 ( -6.706 0.000 -4.202) 7.914 11.050 ( 1.343 0.000 2.037) 2.440 11.112 ( -1.739 0.000 -3.836) 4.212 15.668 ( 1.992 0.000 5.696) 6.034 15.750 ( -0.763 0.000 -0.278) 0.812 15.847 ( -0.549 0.000 -0.484) 0.732 15.924 ( -3.197 0.000 -5.961) 6.764 16.267 ( 3.428 0.000 0.462) 3.459 16.271 ( 3.458 0.000 0.089) 3.459 16.330 ( 3.202 0.000 4.765) 5.741 16.354 ( 2.760 0.000 2.410) 3.664 16.391 ( -2.115 0.000 0.456) 2.164 16.393 ( -2.246 0.000 0.201) 2.255 17.022 ( -3.818 0.000 12.071) 12.660 17.137 ( -9.140 0.000 -0.170) 9.141 18.184 ( 4.283 0.000 3.886) 5.783 18.259 ( 3.530 0.000 -1.416) 3.803 18.676 ( 1.546 0.000 -0.716) 1.704 18.815 ( -3.506 0.000 -12.194) 12.688 19.280 ( -1.311 0.000 8.857) 8.953 19.282 ( -1.443 0.000 7.838) 7.969 19.427 ( 1.763 0.000 -1.398) 2.250 19.447 ( 0.647 0.000 -2.822) 2.895 ======================= Grid point 137 (48/60) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( -6.547 0.000 8.257) 10.538 1.109 ( 6.547 0.000 8.257) 10.538 1.183 ( -9.016 0.000 10.818) 14.083 1.183 ( 9.016 0.000 10.818) 14.083 1.346 ( -1.183 0.000 -6.840) 6.942 1.346 ( 1.183 0.000 -6.840) 6.942 1.476 ( -5.314 0.000 -10.313) 11.602 1.476 ( 5.314 0.000 -10.313) 11.602 1.785 ( -2.028 0.000 9.643) 9.854 1.785 ( 2.028 0.000 9.643) 9.854 1.981 ( -1.217 0.000 5.917) 6.041 1.981 ( 1.217 0.000 5.917) 6.041 2.201 ( -4.275 0.000 6.983) 8.187 2.201 ( 4.275 0.000 6.983) 8.187 2.250 ( -1.431 0.000 5.739) 5.914 2.250 ( 1.431 0.000 5.739) 5.914 2.336 ( -4.438 0.000 -5.313) 6.923 2.336 ( 4.438 0.000 -5.313) 6.923 2.393 ( -2.057 0.000 -4.212) 4.688 2.393 ( 2.057 0.000 -4.212) 4.688 2.486 ( -9.399 0.000 1.420) 9.506 2.486 ( 9.399 0.000 1.420) 9.506 2.671 ( -5.010 0.000 -4.548) 6.766 2.671 ( 5.010 0.000 -4.548) 6.766 3.335 ( -2.429 0.000 6.132) 6.595 3.335 ( 2.429 0.000 6.132) 6.595 3.425 ( -2.889 0.000 -0.711) 2.975 3.425 ( 2.889 0.000 -0.711) 2.975 3.709 ( -2.268 0.000 6.698) 7.072 3.709 ( 2.268 0.000 6.698) 7.072 3.736 ( -6.069 0.000 2.127) 6.431 3.736 ( 6.069 0.000 2.127) 6.431 3.881 ( -2.191 0.000 -7.921) 8.219 3.881 ( 2.191 0.000 -7.921) 8.219 3.991 ( -7.700 0.000 -4.001) 8.678 3.991 ( 7.700 0.000 -4.001) 8.678 4.055 ( -1.407 0.000 5.159) 5.348 4.055 ( 1.407 0.000 5.159) 5.348 4.137 ( -2.576 0.000 -2.726) 3.750 4.137 ( 2.576 0.000 -2.726) 3.750 4.371 ( -2.307 0.000 10.739) 10.984 4.371 ( 2.307 0.000 10.739) 10.984 4.606 ( -3.214 0.000 -13.274) 13.657 4.606 ( 3.214 0.000 -13.274) 13.657 4.647 ( -2.664 0.000 6.924) 7.419 4.647 ( 2.664 0.000 6.924) 7.419 4.891 ( -1.479 0.000 1.101) 1.843 4.891 ( 1.479 0.000 1.101) 1.843 4.938 ( -2.218 0.000 -3.162) 3.863 4.938 ( 2.218 0.000 -3.162) 3.863 5.091 ( -1.433 0.000 -10.343) 10.442 5.091 ( 1.433 0.000 -10.343) 10.442 5.238 ( -0.698 0.000 1.740) 1.875 5.238 ( 0.698 0.000 1.740) 1.875 5.446 ( -1.123 0.000 -3.131) 3.327 5.446 ( 1.123 0.000 -3.131) 3.327 6.094 ( -0.087 0.000 0.301) 0.313 6.094 ( 0.087 0.000 0.301) 0.313 6.436 ( -0.117 0.000 -0.642) 0.652 6.436 ( 0.117 0.000 -0.642) 0.652 7.098 ( -2.059 0.000 10.229) 10.434 7.098 ( 2.059 0.000 10.229) 10.434 7.287 ( -1.823 0.000 -7.045) 7.277 7.287 ( 1.823 0.000 -7.045) 7.277 7.758 ( -0.924 0.000 -1.355) 1.640 7.758 ( 0.924 0.000 -1.355) 1.640 7.767 ( -1.817 0.000 4.223) 4.598 7.767 ( 1.817 0.000 4.223) 4.598 8.065 ( -9.846 0.000 3.401) 10.417 8.065 ( 9.846 0.000 3.401) 10.417 8.095 ( -1.016 0.000 -0.278) 1.053 8.095 ( 1.016 0.000 -0.278) 1.053 8.140 ( -9.758 0.000 -2.185) 9.999 8.140 ( 9.758 0.000 -2.185) 9.999 8.672 ( -1.598 0.000 1.049) 1.912 8.672 ( 1.598 0.000 1.049) 1.912 9.336 ( -1.328 0.000 1.309) 1.864 9.336 ( 1.328 0.000 1.309) 1.864 9.562 ( -0.698 0.000 -0.427) 0.818 9.562 ( 0.698 0.000 -0.427) 0.818 10.279 ( -5.523 0.000 -2.841) 6.211 10.279 ( 5.523 0.000 -2.841) 6.211 10.387 ( -3.302 0.000 -3.523) 4.829 10.387 ( 3.302 0.000 -3.523) 4.829 10.697 ( -2.241 0.000 1.496) 2.694 10.697 ( 2.241 0.000 1.496) 2.694 11.079 ( -1.867 0.000 -1.588) 2.451 11.079 ( 1.867 0.000 -1.588) 2.451 15.714 ( -2.880 0.000 4.576) 5.407 15.714 ( 2.880 0.000 4.576) 5.407 15.868 ( -2.707 0.000 -5.063) 5.741 15.868 ( 2.707 0.000 -5.063) 5.741 16.327 ( -0.517 0.000 0.262) 0.579 16.327 ( 0.517 0.000 0.262) 0.579 16.348 ( -0.346 0.000 0.315) 0.468 16.348 ( 0.346 0.000 0.315) 0.468 16.378 ( -1.041 0.000 3.747) 3.889 16.378 ( 1.041 0.000 3.747) 3.889 17.006 ( -3.615 0.000 6.117) 7.106 17.006 ( 3.615 0.000 6.117) 7.106 18.262 ( -3.194 0.000 4.050) 5.157 18.262 ( 3.194 0.000 4.050) 5.157 18.736 ( -4.797 0.000 -9.211) 10.385 18.736 ( 4.797 0.000 -9.211) 10.385 19.267 ( -0.087 0.000 7.928) 7.928 19.267 ( 0.087 0.000 7.928) 7.928 19.449 ( -0.574 0.000 -1.638) 1.736 19.449 ( 0.574 0.000 -1.638) 1.736 ======================= Grid point 140 (49/60) ======================= q-point: ( 0.00 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 0.000 5.260 13.274) 14.279 1.146 ( 0.000 -7.445 1.954) 7.697 1.182 ( 0.000 13.703 12.020) 18.228 1.266 ( 0.000 -6.698 -1.467) 6.857 1.356 ( 0.000 1.976 -11.019) 11.194 1.402 ( 0.000 7.633 -10.862) 13.275 1.733 ( 0.000 7.380 6.743) 9.996 1.757 ( 0.000 3.967 8.834) 9.684 1.763 ( 0.000 -0.585 7.596) 7.618 1.801 ( 0.000 7.165 -0.584) 7.189 1.953 ( 0.000 1.961 5.786) 6.109 2.020 ( 0.000 2.372 -2.351) 3.340 2.083 ( 0.000 7.250 7.072) 10.128 2.187 ( 0.000 -2.420 6.267) 6.718 2.188 ( 0.000 1.872 -3.648) 4.100 2.253 ( 0.000 0.456 1.950) 2.002 2.254 ( 0.000 2.412 0.649) 2.498 2.282 ( 0.000 3.569 5.217) 6.321 2.314 ( 0.000 -4.858 -6.345) 7.992 2.374 ( 0.000 0.904 -4.578) 4.666 2.375 ( 0.000 4.802 9.224) 10.399 2.573 ( 0.000 5.580 -10.835) 12.187 2.990 ( 0.000 0.034 4.231) 4.232 3.096 ( 0.000 -2.008 -6.840) 7.129 3.224 ( 0.000 -5.615 -0.056) 5.615 3.246 ( 0.000 -6.699 -2.073) 7.012 3.419 ( 0.000 3.042 15.002) 15.307 3.487 ( 0.000 3.606 4.396) 5.686 3.493 ( 0.000 0.253 -0.356) 0.437 3.560 ( 0.000 3.714 -1.015) 3.850 3.684 ( 0.000 3.387 -0.581) 3.436 3.770 ( 0.000 -0.472 -5.720) 5.739 3.849 ( 0.000 -0.572 3.242) 3.293 3.853 ( 0.000 3.048 7.751) 8.329 3.939 ( 0.000 -3.383 -0.589) 3.433 4.009 ( 0.000 -3.357 4.071) 5.276 4.040 ( 0.000 -3.772 1.391) 4.020 4.145 ( 0.000 1.779 -1.590) 2.386 4.176 ( 0.000 -5.258 -2.330) 5.751 4.194 ( 0.000 -8.514 1.814) 8.705 4.368 ( 0.000 2.342 3.792) 4.457 4.482 ( 0.000 7.193 -6.754) 9.867 4.532 ( 0.000 5.357 1.256) 5.502 4.663 ( 0.000 1.646 -9.569) 9.709 4.694 ( 0.000 3.289 4.752) 5.779 4.707 ( 0.000 8.609 3.479) 9.285 4.802 ( 0.000 -2.330 1.245) 2.642 4.818 ( 0.000 -5.988 2.434) 6.464 4.990 ( 0.000 1.295 -6.713) 6.837 5.007 ( 0.000 -2.096 -8.195) 8.459 5.015 ( 0.000 -1.058 -3.901) 4.042 5.085 ( 0.000 -1.986 -9.208) 9.420 5.335 ( 0.000 10.031 -0.027) 10.031 5.347 ( 0.000 10.872 -1.356) 10.957 5.587 ( 0.000 13.284 -0.769) 13.306 5.596 ( 0.000 11.131 -1.710) 11.262 6.222 ( 0.000 11.666 1.027) 11.711 6.241 ( 0.000 13.366 -1.174) 13.418 6.528 ( 0.000 9.055 -0.159) 9.056 6.544 ( 0.000 10.890 -1.953) 11.064 7.120 ( 0.000 6.298 10.397) 12.156 7.192 ( 0.000 4.541 10.386) 11.335 7.308 ( 0.000 5.262 -6.733) 8.545 7.377 ( 0.000 4.326 -6.251) 7.602 7.702 ( 0.000 -0.667 7.518) 7.548 7.727 ( 0.000 -0.264 0.386) 0.468 7.757 ( 0.000 -1.211 -3.253) 3.471 7.835 ( 0.000 -0.288 4.013) 4.023 7.841 ( 0.000 -0.151 -6.576) 6.578 7.852 ( 0.000 -0.888 1.852) 2.054 8.094 ( 0.000 1.884 2.336) 3.001 8.147 ( 0.000 2.635 -3.082) 4.055 8.355 ( 0.000 0.353 1.626) 1.664 8.370 ( 0.000 0.302 -0.591) 0.664 8.685 ( 0.000 -7.577 3.338) 8.279 8.724 ( 0.000 -5.907 -1.002) 5.992 9.266 ( 0.000 -2.160 4.741) 5.210 9.363 ( 0.000 0.232 -4.789) 4.794 9.392 ( 0.000 -1.869 2.598) 3.201 9.453 ( 0.000 -3.464 -3.917) 5.229 9.924 ( 0.000 -5.043 14.361) 15.221 10.167 ( 0.000 -5.704 -10.831) 12.241 10.282 ( 0.000 -8.917 0.851) 8.958 10.348 ( 0.000 -12.035 -6.117) 13.500 10.688 ( 0.000 -4.133 5.631) 6.985 10.817 ( 0.000 -4.304 -8.065) 9.142 10.949 ( 0.000 -7.883 5.563) 9.648 11.048 ( 0.000 -7.381 -4.863) 8.839 15.750 ( 0.000 7.295 4.016) 8.328 15.838 ( 0.000 4.553 -5.120) 6.852 15.904 ( 0.000 5.650 3.906) 6.869 15.985 ( 0.000 2.040 -4.497) 4.938 16.228 ( 0.000 2.493 2.900) 3.824 16.253 ( 0.000 4.470 0.163) 4.473 16.418 ( 0.000 10.791 3.635) 11.387 16.461 ( 0.000 13.339 -1.012) 13.377 16.517 ( 0.000 9.322 1.871) 9.507 16.537 ( 0.000 10.831 -0.437) 10.840 17.109 ( 0.000 3.775 14.930) 15.400 17.290 ( 0.000 4.974 -4.665) 6.819 18.133 ( 0.000 -1.678 0.380) 1.721 18.181 ( 0.000 -2.311 -2.637) 3.506 18.625 ( 0.000 -4.492 3.524) 5.709 18.803 ( 0.000 -4.585 -12.357) 13.180 19.256 ( 0.000 -3.664 8.680) 9.422 19.265 ( 0.000 -3.322 7.902) 8.572 19.342 ( 0.000 -5.762 -0.621) 5.795 19.378 ( 0.000 -5.473 -2.309) 5.940 ======================= Grid point 141 (50/60) ======================= q-point: ( 0.25 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 0.109 3.618 12.922) 13.420 1.115 ( -3.236 -5.939 4.826) 8.308 1.221 ( 3.052 6.580 4.131) 8.348 1.286 ( 3.370 2.127 2.585) 4.750 1.317 ( -2.622 0.992 -10.009) 10.394 1.459 ( 4.609 8.082 -9.412) 13.234 1.596 ( -9.722 8.566 7.099) 14.774 1.711 ( -6.483 7.019 -3.648) 10.228 1.787 ( 1.495 3.875 8.808) 9.738 1.825 ( 1.483 1.479 5.506) 5.891 1.963 ( 0.703 0.382 6.609) 6.657 2.004 ( -1.186 1.568 2.279) 3.010 2.115 ( 3.070 1.605 5.601) 6.586 2.178 ( -0.011 -2.100 1.012) 2.331 2.193 ( 0.297 -2.347 2.580) 3.500 2.233 ( -2.579 -2.516 3.324) 4.902 2.299 ( 3.839 1.798 -0.790) 4.312 2.337 ( 4.615 1.993 -2.445) 5.590 2.382 ( 5.020 1.770 -1.501) 5.531 2.396 ( 2.792 2.393 -3.080) 4.797 2.406 ( 4.232 5.618 8.027) 10.672 2.583 ( 1.186 6.021 -9.375) 11.205 2.845 ( -11.654 2.358 2.026) 12.061 2.909 ( -12.834 1.772 -4.563) 13.736 3.301 ( 3.921 -3.170 4.276) 6.611 3.371 ( 5.651 -1.824 1.455) 6.114 3.414 ( -3.647 -0.200 5.384) 6.506 3.478 ( 0.049 0.460 -1.422) 1.496 3.517 ( 5.044 -0.305 4.746) 6.932 3.566 ( 4.036 1.003 1.684) 4.487 3.723 ( 1.807 1.204 2.012) 2.961 3.757 ( -1.877 -0.713 1.613) 2.575 3.813 ( -3.404 -4.052 2.886) 6.028 3.827 ( -2.012 -6.305 1.951) 6.900 3.921 ( -1.219 0.522 -7.332) 7.451 3.981 ( -3.905 -2.938 -1.915) 5.249 4.092 ( 4.622 1.796 3.429) 6.029 4.136 ( 3.908 2.644 0.256) 4.725 4.189 ( 1.814 -1.420 4.809) 5.333 4.273 ( 2.051 -1.644 1.455) 3.004 4.365 ( 0.545 1.921 0.466) 2.051 4.452 ( -2.234 5.241 -3.947) 6.931 4.473 ( -5.098 4.090 0.941) 6.603 4.586 ( -5.237 -2.253 -6.087) 8.339 4.726 ( 1.885 4.154 4.132) 6.155 4.747 ( 1.801 4.850 1.957) 5.531 4.816 ( 1.599 -2.723 0.603) 3.214 4.833 ( 1.125 -2.975 0.773) 3.274 4.983 ( -0.572 1.306 -7.255) 7.394 4.993 ( -1.050 -1.024 -8.140) 8.271 5.032 ( 1.464 -1.162 -4.933) 5.275 5.080 ( -0.711 -1.730 -8.414) 8.619 5.339 ( 0.600 10.528 0.145) 10.546 5.353 ( 0.396 10.505 -1.230) 10.584 5.577 ( -0.805 12.781 -0.962) 12.843 5.587 ( -0.961 11.189 -1.885) 11.387 6.225 ( 0.355 11.964 0.765) 11.994 6.238 ( -0.291 13.118 -0.687) 13.139 6.537 ( 0.818 9.550 -0.602) 9.604 6.547 ( 0.295 10.791 -1.776) 10.940 7.128 ( 0.925 5.860 10.448) 12.015 7.179 ( -1.333 4.588 10.561) 11.592 7.315 ( 0.794 5.112 -7.014) 8.716 7.364 ( -1.357 4.413 -6.586) 8.043 7.712 ( 1.371 -1.525 5.313) 5.695 7.741 ( 1.422 -0.137 0.068) 1.430 7.772 ( 0.629 0.228 -1.748) 1.871 7.787 ( -2.175 -0.487 1.256) 2.558 7.899 ( 5.943 -1.198 3.643) 7.073 7.951 ( 8.572 -0.437 -3.460) 9.254 8.101 ( 0.701 1.892 1.290) 2.395 8.138 ( -1.048 2.387 -2.476) 3.595 8.264 ( -9.402 -0.241 3.484) 10.030 8.310 ( -6.764 0.632 -1.582) 6.976 8.644 ( -2.535 -4.844 3.172) 6.321 8.688 ( -3.442 -4.439 -1.039) 5.712 9.267 ( 0.919 -3.462 3.871) 5.273 9.317 ( -1.501 -2.704 -0.603) 3.151 9.489 ( 3.054 -3.224 -1.483) 4.682 9.496 ( 4.785 -2.402 -2.046) 5.732 10.009 ( 9.344 -6.433 9.417) 14.744 10.190 ( 1.912 -6.736 -8.876) 11.306 10.292 ( 0.977 -8.077 -0.461) 8.149 10.341 ( -1.017 -10.989 -5.437) 12.302 10.665 ( -2.184 -4.076 4.574) 6.505 10.744 ( -6.637 -4.523 -3.084) 8.604 10.972 ( 1.836 -7.107 1.444) 7.481 11.034 ( -1.470 -7.157 -4.120) 8.388 15.766 ( 1.865 7.058 4.003) 8.325 15.853 ( 1.756 4.459 -5.029) 6.947 15.872 ( -3.146 5.666 3.925) 7.577 15.954 ( -3.050 2.649 -4.572) 6.101 16.269 ( 3.918 2.715 2.564) 5.413 16.290 ( 3.227 3.885 0.375) 5.065 16.434 ( 1.338 10.616 3.083) 11.136 16.463 ( -0.507 11.908 -0.093) 11.919 16.521 ( 0.869 10.690 1.241) 10.797 16.530 ( -0.354 11.107 0.089) 11.113 17.066 ( -3.457 4.069 12.013) 13.146 17.193 ( -9.096 5.171 -1.672) 10.596 18.163 ( 3.865 -2.266 3.619) 5.760 18.235 ( 3.176 -2.577 -1.292) 4.289 18.637 ( 1.890 -4.136 -0.968) 4.649 18.774 ( -3.250 -4.352 -12.063) 13.229 19.240 ( -1.271 -3.664 8.286) 9.148 19.245 ( -1.477 -3.454 6.727) 7.705 19.366 ( 1.830 -5.570 0.145) 5.865 19.387 ( 0.647 -5.463 -1.411) 5.679 ======================= Grid point 142 (51/60) ======================= q-point: (-0.50 0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( -2.707 -0.987 10.024) 10.430 1.057 ( 2.707 -0.987 10.024) 10.430 1.266 ( -2.583 -0.504 -7.311) 7.770 1.266 ( 2.583 -0.504 -7.311) 7.770 1.408 ( -8.881 10.815 8.381) 16.312 1.408 ( 8.881 10.815 8.381) 16.312 1.581 ( -7.022 7.642 -7.872) 13.026 1.581 ( 7.022 7.642 -7.872) 13.026 1.822 ( -1.571 2.723 7.007) 7.680 1.822 ( 1.571 2.723 7.007) 7.680 1.979 ( -1.298 0.160 5.871) 6.015 1.979 ( 1.298 0.160 5.871) 6.015 2.172 ( -2.319 -1.703 3.187) 4.294 2.172 ( 2.319 -1.703 3.187) 4.294 2.196 ( -1.451 -4.403 3.270) 5.673 2.196 ( 1.451 -4.403 3.270) 5.673 2.354 ( -1.737 0.734 -2.076) 2.805 2.354 ( 1.737 0.734 -2.076) 2.805 2.428 ( -0.111 2.166 -2.049) 2.984 2.428 ( 0.111 2.166 -2.049) 2.984 2.554 ( -8.437 6.496 2.043) 10.842 2.554 ( 8.437 6.496 2.043) 10.842 2.736 ( -4.573 5.895 -4.265) 8.594 2.736 ( 4.573 5.895 -4.265) 8.594 3.343 ( -2.819 0.618 5.318) 6.051 3.343 ( 2.819 0.618 5.318) 6.051 3.446 ( -3.385 2.016 0.934) 4.049 3.446 ( 3.385 2.016 0.934) 4.049 3.632 ( -5.163 -5.699 2.867) 8.207 3.632 ( 5.163 -5.699 2.867) 8.207 3.713 ( -4.057 -2.083 4.564) 6.453 3.713 ( 4.057 -2.083 4.564) 6.453 3.788 ( -1.884 -8.976 1.471) 9.289 3.788 ( 1.884 -8.976 1.471) 9.289 3.926 ( -1.784 1.776 -9.413) 9.744 3.926 ( 1.784 1.776 -9.413) 9.744 4.176 ( -3.781 4.904 3.867) 7.300 4.176 ( 3.781 4.904 3.867) 7.300 4.235 ( -5.399 4.265 2.714) 7.397 4.235 ( 5.399 4.265 2.714) 7.397 4.383 ( -3.103 4.587 2.394) 6.033 4.383 ( 3.103 4.587 2.394) 6.033 4.494 ( -5.026 -5.509 -6.097) 9.632 4.494 ( 5.026 -5.509 -6.097) 9.632 4.752 ( -0.891 2.749 4.122) 5.035 4.752 ( 0.891 2.749 4.122) 5.035 4.840 ( -0.566 -1.447 -0.424) 1.611 4.840 ( 0.566 -1.447 -0.424) 1.611 4.979 ( -0.328 0.621 -8.161) 8.191 4.979 ( 0.328 0.621 -8.161) 8.191 5.060 ( -1.507 -1.259 -6.582) 6.868 5.060 ( 1.507 -1.259 -6.582) 6.868 5.352 ( -0.564 10.646 -0.354) 10.667 5.352 ( 0.564 10.646 -0.354) 10.667 5.572 ( -0.385 11.710 -1.660) 11.833 5.572 ( 0.385 11.710 -1.660) 11.833 6.232 ( -0.383 12.575 0.137) 12.582 6.232 ( 0.383 12.575 0.137) 12.582 6.548 ( -0.308 10.356 -1.306) 10.443 6.548 ( 0.308 10.356 -1.306) 10.443 7.151 ( -1.627 5.051 10.581) 11.837 7.151 ( 1.627 5.051 10.581) 11.837 7.336 ( -1.581 4.709 -7.058) 8.631 7.336 ( 1.581 4.709 -7.058) 8.631 7.747 ( -2.225 -1.694 3.801) 4.719 7.747 ( 2.225 -1.694 3.801) 4.719 7.767 ( -1.044 0.682 -1.172) 1.711 7.767 ( 1.044 0.682 -1.172) 1.711 8.050 ( -9.656 -1.423 4.208) 10.629 8.050 ( 9.656 -1.423 4.208) 10.629 8.105 ( -4.235 0.424 -2.333) 4.854 8.105 ( 4.235 0.424 -2.333) 4.854 8.164 ( -5.528 2.542 -1.073) 6.179 8.164 ( 5.528 2.542 -1.073) 6.179 8.637 ( -1.659 -3.391 1.222) 3.968 8.637 ( 1.659 -3.391 1.222) 3.968 9.293 ( -1.517 -4.042 1.208) 4.483 9.293 ( 1.517 -4.042 1.208) 4.483 9.526 ( -0.703 -3.333 -0.468) 3.438 9.526 ( 0.703 -3.333 -0.468) 3.438 10.174 ( -6.009 -9.740 -1.151) 11.502 10.174 ( 6.009 -9.740 -1.151) 11.502 10.313 ( -1.558 -6.902 -4.011) 8.133 10.313 ( 1.558 -6.902 -4.011) 8.133 10.651 ( -2.161 -4.111 1.998) 5.055 10.651 ( 2.161 -4.111 1.998) 5.055 11.004 ( -1.784 -6.847 -1.976) 7.347 11.004 ( 1.784 -6.847 -1.976) 7.347 15.812 ( -3.220 6.482 3.973) 8.256 15.812 ( 3.220 6.482 3.973) 8.256 15.897 ( -3.062 3.549 -4.812) 6.717 15.897 ( 3.062 3.549 -4.812) 6.717 16.323 ( -0.739 2.681 1.421) 3.123 16.323 ( 0.739 2.681 1.421) 3.123 16.447 ( -0.599 11.241 1.149) 11.316 16.447 ( 0.599 11.241 1.149) 11.316 16.533 ( -0.299 11.379 1.248) 11.451 16.533 ( 0.299 11.379 1.248) 11.451 17.058 ( -4.072 4.874 5.155) 8.180 17.058 ( 4.072 4.874 5.155) 8.180 18.236 ( -3.048 -2.840 3.966) 5.751 18.236 ( 3.048 -2.840 3.966) 5.751 18.699 ( -4.669 -3.940 -9.184) 11.030 18.699 ( 4.669 -3.940 -9.184) 11.030 19.229 ( -0.154 -3.534 7.239) 8.057 19.229 ( 0.154 -3.534 7.239) 8.057 19.389 ( -0.606 -5.505 -0.316) 5.548 19.389 ( 0.606 -5.505 -0.316) 5.548 ======================= Grid point 145 (52/60) ======================= q-point: ( 0.00 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 0.000 -2.285 4.097) 4.691 1.095 ( 0.000 -0.501 -1.950) 2.013 1.269 ( 0.000 8.261 8.296) 11.708 1.422 ( 0.000 6.505 -3.338) 7.311 1.471 ( 0.000 10.598 2.774) 10.955 1.550 ( 0.000 5.577 -2.273) 6.022 1.736 ( 0.000 -1.748 4.741) 5.053 1.757 ( 0.000 -2.612 2.311) 3.488 1.869 ( 0.000 3.789 5.429) 6.621 1.887 ( 0.000 2.153 3.857) 4.417 1.976 ( 0.000 -2.370 7.084) 7.470 2.070 ( 0.000 -0.747 -3.005) 3.097 2.112 ( 0.000 -0.983 2.110) 2.328 2.169 ( 0.000 -6.401 -3.892) 7.491 2.178 ( 0.000 0.606 3.195) 3.251 2.210 ( 0.000 2.271 -0.491) 2.324 2.285 ( 0.000 2.575 1.473) 2.966 2.323 ( 0.000 1.120 -1.948) 2.247 2.379 ( 0.000 3.904 2.688) 4.740 2.411 ( 0.000 2.827 -0.850) 2.952 2.590 ( 0.000 15.166 7.301) 16.832 2.746 ( 0.000 10.222 -8.782) 13.477 2.970 ( 0.000 -1.877 1.821) 2.615 3.030 ( 0.000 -4.012 -4.558) 6.072 3.134 ( 0.000 -3.639 -0.645) 3.696 3.138 ( 0.000 -3.822 -0.797) 3.904 3.482 ( 0.000 -1.660 4.113) 4.435 3.528 ( 0.000 0.624 -0.561) 0.839 3.535 ( 0.000 8.085 16.897) 18.732 3.638 ( 0.000 1.394 7.354) 7.485 3.688 ( 0.000 0.206 -1.293) 1.309 3.708 ( 0.000 -1.574 3.763) 4.079 3.847 ( 0.000 -3.968 6.251) 7.404 3.903 ( 0.000 -0.379 1.569) 1.614 3.956 ( 0.000 -1.030 0.112) 1.036 3.964 ( 0.000 1.289 -4.289) 4.479 4.031 ( 0.000 5.639 3.074) 6.423 4.075 ( 0.000 -1.594 2.274) 2.777 4.086 ( 0.000 2.364 -1.135) 2.623 4.198 ( 0.000 2.713 -12.484) 12.776 4.434 ( 0.000 3.571 2.001) 4.094 4.517 ( 0.000 -3.145 -7.321) 7.968 4.570 ( 0.000 -5.891 10.528) 12.064 4.679 ( 0.000 -2.719 2.237) 3.521 4.733 ( 0.000 1.051 5.943) 6.035 4.776 ( 0.000 4.589 2.280) 5.124 4.815 ( 0.000 1.636 -3.458) 3.826 4.876 ( 0.000 5.856 -7.823) 9.772 4.897 ( 0.000 -6.025 -12.174) 13.584 4.913 ( 0.000 -2.149 -13.711) 13.879 5.065 ( 0.000 -0.357 -2.615) 2.640 5.089 ( 0.000 3.982 -3.662) 5.410 5.610 ( 0.000 16.380 0.428) 16.386 5.638 ( 0.000 16.851 -2.676) 17.062 5.874 ( 0.000 14.830 1.051) 14.867 5.902 ( 0.000 16.118 -1.704) 16.208 6.517 ( 0.000 16.054 2.061) 16.186 6.560 ( 0.000 16.376 -2.681) 16.594 6.756 ( 0.000 12.098 1.281) 12.165 6.808 ( 0.000 13.266 -4.443) 13.991 7.288 ( 0.000 9.358 10.831) 14.313 7.310 ( 0.000 6.714 12.081) 13.821 7.457 ( 0.000 8.718 -5.467) 10.291 7.497 ( 0.000 7.099 -6.004) 9.297 7.672 ( 0.000 -2.268 6.112) 6.519 7.724 ( 0.000 0.061 1.145) 1.146 7.725 ( 0.000 -1.972 -1.465) 2.457 7.807 ( 0.000 -1.832 -4.514) 4.871 7.840 ( 0.000 1.209 2.214) 2.523 7.866 ( 0.000 1.574 -2.279) 2.769 8.145 ( 0.000 2.844 2.338) 3.682 8.214 ( 0.000 3.441 -4.284) 5.495 8.361 ( 0.000 -0.282 3.262) 3.274 8.377 ( 0.000 0.370 0.453) 0.585 8.476 ( 0.000 -11.465 5.017) 12.514 8.553 ( 0.000 -10.473 -2.825) 10.847 9.168 ( 0.000 -7.604 6.217) 9.822 9.293 ( 0.000 -7.875 -6.437) 10.171 9.390 ( 0.000 1.878 1.969) 2.721 9.432 ( 0.000 2.136 -2.312) 3.148 9.794 ( 0.000 -7.388 11.282) 13.486 9.978 ( 0.000 -13.279 -7.027) 15.024 10.045 ( 0.000 -15.855 -1.605) 15.936 10.082 ( 0.000 -8.945 -6.407) 11.003 10.573 ( 0.000 -7.110 5.614) 9.059 10.695 ( 0.000 -7.524 -7.339) 10.511 10.764 ( 0.000 -8.960 5.782) 10.664 10.868 ( 0.000 -9.402 -5.273) 10.780 15.855 ( 0.000 3.094 1.422) 3.405 15.886 ( 0.000 1.509 -1.793) 2.344 15.986 ( 0.000 0.522 0.894) 1.035 15.998 ( 0.000 -0.832 -0.333) 0.896 16.442 ( 0.000 17.414 2.476) 17.589 16.475 ( 0.000 15.559 -0.756) 15.577 16.691 ( 0.000 14.953 8.044) 16.980 16.743 ( 0.000 13.405 5.412) 14.456 16.836 ( 0.000 18.763 -3.352) 19.060 16.842 ( 0.000 22.068 -6.613) 23.037 17.204 ( 0.000 4.995 15.269) 16.066 17.413 ( 0.000 6.592 -7.573) 10.040 18.067 ( 0.000 -5.151 -1.467) 5.356 18.094 ( 0.000 -6.681 -2.205) 7.035 18.473 ( 0.000 -10.817 2.947) 11.211 18.648 ( 0.000 -10.913 -12.244) 16.401 19.166 ( 0.000 -4.550 7.092) 8.426 19.182 ( 0.000 -4.538 5.663) 7.257 19.202 ( 0.000 -7.155 2.970) 7.747 19.247 ( 0.000 -6.616 0.732) 6.657 ======================= Grid point 146 (53/60) ======================= q-point: ( 0.25 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 1.543 -0.237 5.563) 5.778 1.118 ( 1.715 2.293 0.007) 2.863 1.225 ( -2.978 4.335 4.832) 7.142 1.368 ( -5.848 3.602 -7.512) 10.178 1.511 ( 5.123 11.022 8.458) 14.808 1.619 ( 6.192 6.704 -2.755) 9.533 1.713 ( -3.240 2.133 7.511) 8.453 1.782 ( 2.128 -0.869 0.713) 2.407 1.850 ( -1.369 1.852 3.457) 4.154 1.870 ( -3.197 3.890 0.976) 5.129 1.962 ( -0.780 -2.307 6.557) 6.995 2.035 ( -2.906 -1.668 -1.415) 3.637 2.088 ( -0.986 -1.038 2.487) 2.870 2.134 ( -2.450 -3.176 -1.736) 4.370 2.172 ( -0.718 0.441 2.280) 2.431 2.194 ( -2.189 0.716 0.074) 2.304 2.304 ( 3.627 -0.114 2.436) 4.371 2.354 ( 1.921 -0.183 -1.806) 2.643 2.424 ( 2.441 1.297 0.717) 2.855 2.436 ( 1.916 1.821 -0.225) 2.652 2.630 ( 4.333 13.356 5.765) 15.179 2.754 ( 0.503 9.222 -6.790) 11.464 2.896 ( -5.156 2.545 0.728) 5.796 2.942 ( -5.630 1.206 -3.894) 6.951 3.219 ( 7.217 -4.384 1.447) 8.568 3.262 ( 8.809 -6.940 -2.431) 11.475 3.457 ( -4.585 2.173 7.450) 9.014 3.499 ( 1.650 1.348 2.181) 3.049 3.562 ( 0.621 0.470 6.365) 6.412 3.613 ( -6.770 -0.945 7.070) 9.834 3.644 ( -0.610 -4.731 -1.607) 5.033 3.658 ( -2.398 4.143 7.122) 8.581 3.780 ( -6.831 2.027 8.797) 11.321 3.848 ( -5.479 3.186 2.031) 6.655 3.943 ( 2.240 -0.819 -2.462) 3.427 4.007 ( -0.046 5.909 -9.997) 11.613 4.047 ( 6.243 -5.735 2.796) 8.927 4.164 ( 6.594 -1.864 6.753) 9.621 4.206 ( 6.661 4.312 -1.812) 8.139 4.221 ( 3.406 -0.022 -7.117) 7.890 4.437 ( 0.995 5.084 0.363) 5.193 4.467 ( -4.421 -3.926 -4.567) 7.471 4.555 ( -2.710 -1.042 6.738) 7.337 4.668 ( -3.277 3.390 -1.934) 5.097 4.686 ( -2.799 0.064 4.402) 5.217 4.711 ( -3.106 -1.367 2.499) 4.215 4.866 ( 2.734 2.333 -0.813) 3.685 4.886 ( 0.768 -3.018 -8.851) 9.383 4.902 ( 0.144 -4.891 -12.852) 13.752 4.915 ( 0.321 2.483 -8.231) 8.604 5.067 ( 0.454 -0.191 -2.814) 2.857 5.091 ( -0.064 3.253 -4.231) 5.337 5.621 ( 1.091 16.515 0.005) 16.551 5.641 ( 0.260 16.832 -2.288) 16.989 5.870 ( -0.388 15.317 0.639) 15.336 5.889 ( -1.248 16.298 -1.314) 16.398 6.525 ( 0.831 16.141 1.587) 16.240 6.554 ( -0.589 16.381 -1.521) 16.462 6.773 ( 1.634 12.297 -0.082) 12.406 6.809 ( -0.043 13.148 -3.904) 13.715 7.284 ( -0.264 8.556 10.954) 13.902 7.302 ( -0.876 7.116 11.796) 13.804 7.456 ( 0.081 8.202 -6.151) 10.252 7.486 ( -1.123 7.205 -6.377) 9.687 7.668 ( 0.605 -2.691 4.970) 5.684 7.713 ( -0.372 -2.701 0.582) 2.788 7.783 ( 2.411 1.235 -0.432) 2.743 7.797 ( -0.243 1.322 -1.448) 1.976 7.871 ( 4.748 -1.199 4.008) 6.328 7.945 ( 7.670 0.004 -4.199) 8.744 8.142 ( -1.296 1.416 1.175) 2.251 8.191 ( -3.758 1.983 -3.415) 5.451 8.252 ( -5.937 -0.798 5.150) 7.900 8.324 ( -6.374 0.580 -2.336) 6.814 8.510 ( 2.213 -7.403 3.948) 8.677 8.563 ( -0.052 -7.374 -1.290) 7.486 9.163 ( 0.277 -6.558 4.700) 8.073 9.245 ( -3.660 -4.569 -3.143) 6.644 9.409 ( 1.778 -3.621 1.216) 4.213 9.451 ( 0.463 -1.727 -2.431) 3.018 9.846 ( 5.068 -9.045 7.863) 13.012 9.970 ( -1.189 -14.011 -4.277) 14.698 10.074 ( 3.136 -13.693 -2.687) 14.302 10.110 ( 2.502 -9.196 -6.595) 11.590 10.558 ( -1.304 -6.137 4.868) 7.942 10.630 ( -5.301 -5.983 -1.259) 8.093 10.797 ( 2.234 -9.348 0.213) 9.614 10.857 ( -1.190 -9.434 -4.584) 10.556 15.862 ( 0.736 2.621 1.164) 2.961 15.886 ( -0.124 1.241 -1.284) 1.790 15.978 ( -0.634 1.340 0.745) 1.659 15.989 ( -0.885 0.061 -0.405) 0.975 16.477 ( 3.321 16.914 1.755) 17.326 16.499 ( 2.187 15.440 -0.310) 15.597 16.710 ( 1.760 15.210 8.028) 17.289 16.738 ( -0.553 14.077 6.048) 15.331 16.825 ( -0.767 17.933 -3.299) 18.250 16.848 ( 0.225 20.786 -5.900) 21.609 17.170 ( -2.273 5.789 11.248) 12.853 17.328 ( -8.283 7.764 -5.761) 12.731 18.079 ( 2.637 -6.496 2.845) 7.567 18.141 ( 2.158 -7.013 -0.858) 7.388 18.494 ( 2.628 -10.301 -1.765) 10.776 18.624 ( -2.674 -10.644 -11.827) 16.134 19.151 ( -1.179 -4.591 6.782) 8.275 19.156 ( -1.414 -4.801 5.263) 7.263 19.233 ( 1.900 -6.704 3.121) 7.635 19.256 ( 0.568 -6.695 1.333) 6.850 ======================= Grid point 147 (54/60) ======================= q-point: (-0.50 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( -3.769 4.157 7.590) 9.439 1.089 ( 3.769 4.157 7.590) 9.439 1.257 ( -5.791 0.704 -5.942) 8.327 1.257 ( 5.791 0.704 -5.942) 8.327 1.620 ( -6.584 8.496 9.266) 14.191 1.620 ( 6.584 8.496 9.266) 14.191 1.743 ( -7.253 7.706 -2.932) 10.981 1.743 ( 7.253 7.706 -2.932) 10.981 1.832 ( -0.933 -1.700 1.756) 2.616 1.832 ( 0.933 -1.700 1.756) 2.616 1.983 ( -2.747 -1.730 2.659) 4.196 1.983 ( 2.747 -1.730 2.659) 4.196 2.096 ( -1.651 -3.024 1.285) 3.677 2.096 ( 1.651 -3.024 1.285) 3.677 2.169 ( -0.487 0.322 1.763) 1.857 2.169 ( 0.487 0.322 1.763) 1.857 2.360 ( -1.752 0.023 0.468) 1.814 2.360 ( 1.752 0.023 0.468) 1.814 2.448 ( -0.561 -0.481 -0.636) 0.974 2.448 ( 0.561 -0.481 -0.636) 0.974 2.718 ( -4.766 8.647 1.755) 10.029 2.718 ( 4.766 8.647 1.755) 10.029 2.869 ( -2.346 6.156 -3.709) 7.560 2.869 ( 2.346 6.156 -3.709) 7.560 3.330 ( -4.415 -2.928 0.987) 5.389 3.330 ( 4.415 -2.928 0.987) 5.389 3.454 ( -7.450 -5.422 2.844) 9.643 3.454 ( 7.450 -5.422 2.844) 9.643 3.570 ( -4.082 2.392 3.669) 5.987 3.570 ( 4.082 2.392 3.669) 5.987 3.618 ( -0.239 -0.337 4.723) 4.741 3.618 ( 0.239 -0.337 4.723) 4.741 3.753 ( -3.720 2.953 7.862) 9.185 3.753 ( 3.720 2.953 7.862) 9.185 3.988 ( -1.956 4.079 -7.945) 9.143 3.988 ( 1.956 4.079 -7.945) 9.143 4.158 ( -5.045 -4.255 3.672) 7.552 4.158 ( 5.045 -4.255 3.672) 7.552 4.291 ( -2.147 -1.040 -3.605) 4.323 4.291 ( 2.147 -1.040 -3.605) 4.323 4.428 ( -3.092 1.074 4.102) 5.248 4.428 ( 3.092 1.074 4.102) 5.248 4.558 ( -5.930 8.688 -4.692) 11.518 4.558 ( 5.930 8.688 -4.692) 11.518 4.683 ( -0.798 -4.868 4.668) 6.792 4.683 ( 0.798 -4.868 4.668) 6.792 4.892 ( -0.193 -4.960 -9.813) 10.997 4.892 ( 0.193 -4.960 -9.813) 10.997 4.911 ( -0.935 2.684 -4.296) 5.151 4.911 ( 0.935 2.684 -4.296) 5.151 5.081 ( -0.933 1.280 -4.025) 4.325 5.081 ( 0.933 1.280 -4.025) 4.325 5.639 ( -0.679 16.693 -1.146) 16.746 5.639 ( 0.679 16.693 -1.146) 16.746 5.870 ( -0.619 16.171 -0.361) 16.187 5.870 ( 0.619 16.171 -0.361) 16.187 6.541 ( -0.882 16.307 0.309) 16.334 6.541 ( 0.882 16.307 0.309) 16.334 6.800 ( -1.079 12.771 -2.339) 13.028 6.800 ( 1.079 12.771 -2.339) 13.028 7.287 ( -0.651 7.634 11.290) 13.644 7.287 ( 0.651 7.634 11.290) 13.644 7.465 ( -0.981 7.469 -6.664) 10.058 7.465 ( 0.981 7.469 -6.664) 10.058 7.694 ( -1.731 -3.196 3.670) 5.165 7.694 ( 1.731 -3.196 3.670) 5.165 7.796 ( -0.396 2.152 -1.452) 2.626 7.796 ( 0.396 2.152 -1.452) 2.626 8.011 ( -9.265 -2.306 4.931) 10.746 8.011 ( 9.265 -2.306 4.931) 10.746 8.100 ( -7.117 -1.094 -3.924) 8.200 8.100 ( 7.117 -1.094 -3.924) 8.200 8.232 ( -2.420 3.676 -0.656) 4.449 8.232 ( 2.420 3.676 -0.656) 4.449 8.543 ( -1.734 -5.499 1.503) 5.958 8.543 ( 1.734 -5.499 1.503) 5.958 9.190 ( -2.534 -5.337 1.001) 5.992 9.190 ( 2.534 -5.337 1.001) 5.992 9.439 ( -1.409 -4.949 -0.443) 5.165 9.439 ( 1.409 -4.949 -0.443) 5.165 9.929 ( -3.652 -13.075 1.123) 13.622 9.929 ( 3.652 -13.075 1.123) 13.622 10.127 ( -1.542 -10.907 -5.063) 12.123 10.127 ( 1.542 -10.907 -5.063) 12.123 10.556 ( -2.074 -4.536 2.694) 5.668 10.556 ( 2.074 -4.536 2.694) 5.668 10.831 ( -1.677 -9.494 -2.727) 10.019 10.831 ( 1.677 -9.494 -2.727) 10.019 15.878 ( -0.822 1.548 0.166) 1.761 15.878 ( 0.822 1.548 0.166) 1.761 15.975 ( -0.467 1.510 -0.047) 1.582 15.975 ( 0.467 1.510 -0.047) 1.582 16.521 ( -0.619 15.960 0.529) 15.981 16.521 ( 0.619 15.960 0.529) 15.981 16.730 ( -0.398 15.489 6.769) 16.908 16.730 ( 0.398 15.489 6.769) 16.908 16.833 ( -1.658 17.388 -2.702) 17.675 16.833 ( 1.658 17.388 -2.702) 17.675 17.191 ( -5.430 8.176 0.990) 9.865 17.191 ( 5.430 8.176 0.990) 9.865 18.134 ( -2.635 -7.478 3.780) 8.783 18.134 ( 2.635 -7.478 3.780) 8.783 18.560 ( -4.284 -10.115 -9.128) 14.283 18.560 ( 4.284 -10.115 -9.128) 14.283 19.141 ( -0.190 -4.558 6.067) 7.590 19.141 ( 0.190 -4.558 6.067) 7.590 19.256 ( -0.652 -6.802 2.206) 7.180 19.256 ( 0.652 -6.802 2.206) 7.180 ======================= Grid point 150 (55/60) ======================= q-point: ( 0.00 0.38 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 0.000 4.213 3.479) 5.463 1.115 ( 0.000 2.559 -2.469) 3.556 1.483 ( 0.000 11.335 5.295) 12.511 1.546 ( 0.000 5.930 -2.376) 6.388 1.558 ( 0.000 -3.645 5.179) 6.333 1.639 ( 0.000 -5.171 4.363) 6.766 1.685 ( 0.000 7.560 -0.673) 7.590 1.753 ( 0.000 2.001 -1.991) 2.823 1.885 ( 0.000 -4.071 5.410) 6.770 1.927 ( 0.000 1.056 3.425) 3.584 1.930 ( 0.000 2.162 4.480) 4.975 1.954 ( 0.000 -7.458 -1.770) 7.665 2.070 ( 0.000 -3.811 1.979) 4.294 2.081 ( 0.000 -2.612 0.335) 2.633 2.152 ( 0.000 -2.100 4.062) 4.573 2.220 ( 0.000 -2.581 -3.478) 4.331 2.354 ( 0.000 3.399 0.047) 3.399 2.364 ( 0.000 3.095 -0.601) 3.153 2.443 ( 0.000 2.148 1.889) 2.860 2.458 ( 0.000 1.196 0.434) 1.272 2.855 ( 0.000 7.364 0.881) 7.416 2.873 ( 0.000 -0.197 -0.473) 0.512 2.947 ( 0.000 -2.691 -0.707) 2.783 2.962 ( 0.000 1.528 -2.357) 2.809 3.110 ( 0.000 2.987 0.529) 3.034 3.122 ( 0.000 4.250 -1.150) 4.403 3.426 ( 0.000 -3.490 8.267) 8.974 3.507 ( 0.000 -4.011 4.748) 6.215 3.553 ( 0.000 -4.214 -4.753) 6.352 3.613 ( 0.000 -1.493 -5.607) 5.802 3.740 ( 0.000 -2.593 1.590) 3.042 3.754 ( 0.000 -2.871 3.649) 4.643 3.839 ( 0.000 8.876 18.267) 20.309 3.858 ( 0.000 9.067 15.235) 17.729 3.987 ( 0.000 0.881 10.373) 10.411 4.035 ( 0.000 4.215 0.530) 4.248 4.114 ( 0.000 4.982 -1.165) 5.117 4.167 ( 0.000 6.644 -3.909) 7.709 4.231 ( 0.000 8.720 -9.472) 12.875 4.249 ( 0.000 -0.468 -5.399) 5.420 4.388 ( 0.000 -5.105 7.543) 9.108 4.401 ( 0.000 -7.782 1.122) 7.862 4.506 ( 0.000 -0.123 -4.861) 4.863 4.617 ( 0.000 -3.439 -5.017) 6.082 4.692 ( 0.000 -7.996 -10.470) 13.174 4.728 ( 0.000 -0.203 4.688) 4.693 4.774 ( 0.000 -5.646 -12.174) 13.419 4.870 ( 0.000 -2.601 -8.954) 9.324 4.904 ( 0.000 5.760 4.056) 7.045 4.995 ( 0.000 1.209 -2.051) 2.381 5.115 ( 0.000 4.889 -5.018) 7.006 5.157 ( 0.000 2.528 -5.872) 6.393 5.961 ( 0.000 16.869 -0.237) 16.871 5.977 ( 0.000 15.124 -2.061) 15.264 6.133 ( 0.000 9.094 1.989) 9.309 6.176 ( 0.000 9.318 -2.416) 9.626 6.820 ( 0.000 12.837 1.457) 12.920 6.852 ( 0.000 11.522 -1.874) 11.673 6.961 ( 0.000 6.841 1.384) 6.980 7.009 ( 0.000 5.392 -4.152) 6.805 7.438 ( 0.000 4.276 9.466) 10.387 7.446 ( 0.000 6.051 9.555) 11.310 7.559 ( 0.000 -1.022 5.318) 5.416 7.610 ( 0.000 1.245 -0.239) 1.268 7.673 ( 0.000 3.148 4.030) 5.113 7.715 ( 0.000 2.017 0.819) 2.177 7.754 ( 0.000 4.591 -2.739) 5.346 7.804 ( 0.000 3.066 -8.068) 8.631 7.882 ( 0.000 2.313 0.538) 2.375 7.906 ( 0.000 1.854 -2.638) 3.224 8.190 ( 0.000 -11.364 9.245) 14.650 8.193 ( 0.000 1.167 2.194) 2.485 8.267 ( 0.000 1.373 -3.581) 3.836 8.324 ( 0.000 -9.886 -3.489) 10.483 8.400 ( 0.000 1.456 0.347) 1.496 8.423 ( 0.000 2.212 -1.274) 2.553 9.001 ( 0.000 -7.191 5.351) 8.963 9.102 ( 0.000 -9.846 -4.917) 11.006 9.413 ( 0.000 -1.748 1.420) 2.253 9.466 ( 0.000 -0.986 -3.458) 3.596 9.674 ( 0.000 -1.406 4.264) 4.489 9.717 ( 0.000 -9.002 -2.751) 9.413 9.794 ( 0.000 -7.926 2.148) 8.212 9.920 ( 0.000 -7.438 -9.186) 11.820 10.426 ( 0.000 -5.912 4.532) 7.449 10.525 ( 0.000 -8.587 -5.953) 10.449 10.633 ( 0.000 -3.569 3.585) 5.059 10.702 ( 0.000 -6.446 -3.718) 7.442 15.900 ( 0.000 1.691 0.754) 1.851 15.912 ( 0.000 1.159 -0.598) 1.305 15.969 ( 0.000 -1.422 0.800) 1.631 15.972 ( 0.000 -1.486 0.552) 1.586 16.771 ( 0.000 11.689 2.706) 11.998 16.782 ( 0.000 12.731 1.569) 12.828 17.017 ( 0.000 17.653 9.167) 19.891 17.029 ( 0.000 13.935 9.242) 16.721 17.235 ( 0.000 11.673 0.825) 11.703 17.283 ( 0.000 17.483 -9.190) 19.752 17.319 ( 0.000 13.494 10.634) 17.181 17.558 ( 0.000 9.368 -10.554) 14.111 17.913 ( 0.000 -9.911 -2.602) 10.247 17.920 ( 0.000 -9.093 -5.017) 10.385 18.184 ( 0.000 -17.403 2.820) 17.630 18.362 ( 0.000 -17.107 -12.699) 21.305 19.084 ( 0.000 -4.065 5.518) 6.854 19.089 ( 0.000 -3.224 4.343) 5.409 19.099 ( 0.000 -2.749 6.363) 6.932 19.135 ( 0.000 -4.166 2.973) 5.119 ======================= Grid point 151 (56/60) ======================= q-point: ( 0.25 0.38 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 4.457 5.019 3.987) 7.807 1.164 ( 5.351 2.923 -2.938) 6.768 1.369 ( -8.854 7.409 4.960) 12.565 1.444 ( -7.956 2.796 -2.228) 8.722 1.648 ( 4.850 -0.581 4.055) 6.348 1.673 ( 2.571 -0.456 7.082) 7.548 1.747 ( 5.666 4.181 -0.539) 7.062 1.782 ( 2.786 2.301 -1.544) 3.930 1.861 ( -2.105 -4.069 4.422) 6.368 1.906 ( -1.824 -2.540 1.744) 3.580 1.917 ( -1.893 -1.037 1.851) 2.844 1.941 ( -0.861 2.307 2.235) 3.326 2.079 ( 1.440 -1.373 2.220) 2.981 2.106 ( 1.351 -1.359 -1.428) 2.390 2.164 ( 0.236 -1.489 2.605) 3.009 2.204 ( -2.346 -0.573 -2.110) 3.206 2.321 ( -1.363 2.121 1.606) 2.989 2.346 ( -0.212 0.022 -0.682) 0.715 2.429 ( -1.972 -0.854 1.996) 2.932 2.452 ( -1.694 -0.680 -0.244) 1.842 2.857 ( 0.238 5.297 1.158) 5.427 2.871 ( 0.253 3.722 -0.030) 3.731 2.949 ( -0.048 0.972 -1.004) 1.398 2.973 ( 0.275 3.006 -3.106) 4.331 3.150 ( 4.671 -1.496 0.274) 4.912 3.158 ( 4.320 -1.396 -0.487) 4.567 3.401 ( -5.063 -6.856 4.796) 9.780 3.426 ( -7.830 -5.432 2.810) 9.935 3.553 ( 3.690 2.930 -0.492) 4.737 3.620 ( 3.523 3.007 -5.138) 6.918 3.793 ( -0.317 10.134 15.330) 18.380 3.825 ( -0.099 -0.410 6.938) 6.951 3.837 ( 0.320 6.749 16.031) 17.397 3.874 ( 1.381 1.813 -0.635) 2.366 3.909 ( 2.557 0.033 4.517) 5.191 3.993 ( -4.587 3.758 3.961) 7.131 4.114 ( 0.820 -1.243 5.486) 5.685 4.167 ( -2.302 5.003 -6.264) 8.341 4.244 ( -0.417 0.724 -9.396) 9.433 4.279 ( 1.249 1.890 -10.980) 11.212 4.375 ( -0.103 -4.151 6.542) 7.748 4.396 ( 0.687 -5.856 9.095) 10.839 4.552 ( 4.457 -0.207 -6.748) 8.090 4.619 ( 0.678 -1.240 -2.844) 3.176 4.672 ( -1.033 -5.831 -6.361) 8.691 4.758 ( 0.563 0.805 -1.965) 2.197 4.778 ( 0.568 -4.191 -10.139) 10.986 4.816 ( -3.615 1.357 -4.894) 6.234 4.941 ( 1.991 2.255 -0.607) 3.069 4.999 ( 1.009 1.259 -5.456) 5.690 5.075 ( -3.170 2.586 -1.919) 4.518 5.140 ( -2.251 1.319 -6.507) 7.011 5.969 ( 0.741 16.451 -0.393) 16.473 5.980 ( 0.243 15.192 -1.696) 15.289 6.140 ( 0.732 9.566 1.301) 9.682 6.171 ( -0.624 9.699 -1.831) 9.890 6.826 ( 0.609 12.582 1.103) 12.645 6.847 ( -0.421 11.689 -1.108) 11.749 6.976 ( 1.529 6.508 0.287) 6.691 7.011 ( -0.018 5.524 -3.535) 6.558 7.427 ( -0.572 5.065 9.779) 11.028 7.444 ( -0.770 5.889 9.674) 11.351 7.553 ( -0.128 -1.423 3.054) 3.372 7.592 ( -1.823 -0.033 -0.469) 1.883 7.672 ( 0.583 5.384 1.937) 5.752 7.714 ( -0.965 5.788 -0.663) 5.905 7.807 ( 5.985 0.197 0.117) 5.990 7.833 ( 1.889 2.874 -3.691) 5.045 7.873 ( -0.353 1.760 2.541) 3.111 7.948 ( 4.571 -0.203 -4.694) 6.555 8.099 ( -7.376 -5.879 5.568) 10.953 8.170 ( -5.686 -4.084 -2.160) 7.327 8.260 ( 1.627 1.280 1.189) 2.388 8.320 ( -0.899 -0.967 -3.137) 3.404 8.417 ( 0.985 -1.438 0.799) 1.917 8.432 ( 0.623 -3.918 -0.261) 3.975 9.037 ( 4.049 -4.354 4.639) 7.541 9.132 ( 2.441 -5.868 -4.944) 8.052 9.355 ( -4.840 -2.659 3.068) 6.317 9.415 ( -4.785 -2.956 -2.605) 6.199 9.694 ( 1.193 -3.540 1.736) 4.119 9.721 ( -0.138 -8.095 -1.947) 8.327 9.827 ( 3.798 -9.846 0.693) 10.576 9.924 ( -0.184 -9.264 -7.905) 12.180 10.446 ( 2.221 -3.775 4.025) 5.948 10.524 ( -0.500 -4.720 -3.522) 5.910 10.628 ( -0.057 -6.040 1.612) 6.252 10.685 ( -1.861 -6.940 -3.614) 8.043 15.902 ( 0.191 1.618 0.563) 1.723 15.911 ( -0.195 1.228 -0.414) 1.311 15.969 ( -0.052 -1.362 0.807) 1.584 15.971 ( -0.105 -1.434 0.576) 1.549 16.801 ( 3.084 12.343 3.230) 13.126 16.818 ( 3.547 13.364 1.500) 13.908 17.008 ( -0.703 12.738 10.524) 16.538 17.054 ( 2.320 17.638 9.584) 20.208 17.173 ( -5.699 8.420 1.216) 10.240 17.236 ( -4.244 16.699 -0.849) 17.251 17.352 ( 3.062 15.661 -2.547) 16.160 17.517 ( -4.521 12.148 -12.008) 17.670 17.898 ( 1.146 -10.351 1.611) 10.538 17.953 ( 0.560 -10.756 -0.381) 10.778 18.219 ( 3.629 -16.447 -2.924) 17.095 18.343 ( -2.105 -16.788 -12.039) 20.765 19.070 ( -0.645 -2.906 5.884) 6.594 19.080 ( -0.932 -2.272 5.049) 5.614 19.116 ( 1.271 -4.534 5.090) 6.934 19.139 ( 0.160 -4.597 3.220) 5.615 ======================= Grid point 152 (57/60) ======================= q-point: (-0.50 0.38 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( -7.626 6.700 4.718) 11.194 1.208 ( 7.626 6.700 4.718) 11.194 1.296 ( -7.929 2.571 -3.265) 8.952 1.296 ( 7.929 2.571 -3.265) 8.952 1.698 ( -0.600 -1.467 5.714) 5.929 1.698 ( 0.600 -1.467 5.714) 5.929 1.820 ( -2.242 -2.334 4.243) 5.337 1.820 ( 2.242 -2.334 4.243) 5.337 1.857 ( -4.856 2.936 0.109) 5.676 1.857 ( 4.856 2.936 0.109) 5.676 1.910 ( -2.148 1.690 -0.151) 2.737 1.910 ( 2.148 1.690 -0.151) 2.737 2.113 ( -1.597 2.514 -0.836) 3.094 2.113 ( 1.597 2.514 -0.836) 3.094 2.155 ( -1.311 -1.239 1.607) 2.416 2.155 ( 1.311 -1.239 1.607) 2.416 2.351 ( -2.501 -1.168 1.121) 2.979 2.351 ( 2.501 -1.168 1.121) 2.979 2.403 ( -2.163 -3.744 0.270) 4.332 2.403 ( 2.163 -3.744 0.270) 4.332 2.869 ( -0.775 5.860 1.448) 6.086 2.869 ( 0.775 5.860 1.448) 6.086 2.959 ( -1.310 2.431 -3.070) 4.130 2.959 ( 1.310 2.431 -3.070) 4.130 3.245 ( -0.712 -3.993 -0.098) 4.058 3.245 ( 0.712 -3.993 -0.098) 4.058 3.301 ( -0.964 -6.731 1.782) 7.030 3.301 ( 0.964 -6.731 1.782) 7.030 3.665 ( -5.775 6.040 2.883) 8.840 3.665 ( 5.775 6.040 2.883) 8.840 3.739 ( -3.476 8.691 2.136) 9.601 3.739 ( 3.476 8.691 2.136) 9.601 3.863 ( -1.804 6.033 16.212) 17.392 3.863 ( 1.804 6.033 16.212) 17.392 4.004 ( -2.015 -1.588 2.265) 3.422 4.004 ( 2.015 -1.588 2.265) 3.422 4.100 ( -2.500 -3.972 -0.111) 4.695 4.100 ( 2.500 -3.972 -0.111) 4.695 4.257 ( -1.747 1.423 -12.373) 12.577 4.257 ( 1.747 1.423 -12.373) 12.577 4.398 ( -0.855 -4.619 8.985) 10.139 4.398 ( 0.855 -4.619 8.985) 10.139 4.620 ( -2.384 -3.428 -5.260) 6.715 4.620 ( 2.384 -3.428 -5.260) 6.715 4.697 ( -5.015 4.058 -2.157) 6.802 4.697 ( 5.015 4.058 -2.157) 6.802 4.789 ( -1.002 -1.221 -9.990) 10.114 4.789 ( 1.002 -1.221 -9.990) 10.114 4.981 ( -3.053 2.965 -1.385) 4.475 4.981 ( 3.053 2.965 -1.385) 4.475 5.083 ( -3.630 -1.121 -5.321) 6.538 5.083 ( 3.630 -1.121 -5.321) 6.538 5.980 ( -0.377 15.627 -0.926) 15.659 5.980 ( 0.377 15.627 -0.926) 15.659 6.156 ( -0.988 10.072 -0.331) 10.125 6.156 ( 0.988 10.072 -0.331) 10.125 6.838 ( -0.674 12.087 0.152) 12.106 6.838 ( 0.674 12.087 0.152) 12.106 7.002 ( -1.074 5.921 -1.814) 6.285 7.002 ( 1.074 5.921 -1.814) 6.285 7.428 ( -0.648 5.620 9.894) 11.397 7.428 ( 0.648 5.620 9.894) 11.397 7.563 ( -1.227 -0.824 0.205) 1.492 7.563 ( 1.227 -0.824 0.205) 1.492 7.692 ( -1.405 5.873 0.673) 6.076 7.692 ( 1.405 5.873 0.673) 6.076 7.853 ( -0.604 3.352 -1.029) 3.558 7.853 ( 0.604 3.352 -1.029) 3.558 7.952 ( -8.541 -3.573 5.284) 10.660 7.952 ( 8.541 -3.573 5.284) 10.660 8.054 ( -6.853 -3.435 -5.141) 9.230 8.054 ( 6.853 -3.435 -5.141) 9.230 8.294 ( -1.901 2.347 -0.897) 3.151 8.294 ( 1.901 2.347 -0.897) 3.151 8.431 ( -0.610 -5.156 0.880) 5.266 8.431 ( 0.610 -5.156 0.880) 5.266 9.122 ( -4.278 -0.231 0.574) 4.323 9.122 ( 4.278 -0.231 0.574) 4.323 9.332 ( -3.231 -5.989 -0.168) 6.807 9.332 ( 3.231 -5.989 -0.168) 6.807 9.711 ( -0.819 -6.545 0.039) 6.596 9.711 ( 0.819 -6.545 0.039) 6.596 9.896 ( -3.120 -11.215 -4.143) 12.356 9.896 ( 3.120 -11.215 -4.143) 12.356 10.494 ( -2.752 -1.112 1.755) 3.448 10.494 ( 2.752 -1.112 1.755) 3.448 10.647 ( -2.038 -8.097 -2.505) 8.717 10.647 ( 2.038 -8.097 -2.505) 8.717 15.906 ( -0.287 1.422 0.075) 1.453 15.906 ( 0.287 1.422 0.075) 1.453 15.969 ( -0.076 -1.345 0.702) 1.519 15.969 ( 0.076 -1.345 0.702) 1.519 16.852 ( -1.290 14.302 2.932) 14.656 16.852 ( 1.290 14.302 2.932) 14.656 17.030 ( -4.197 10.379 10.690) 15.479 17.030 ( 4.197 10.379 10.690) 15.479 17.155 ( -4.170 15.016 0.146) 15.584 17.155 ( 4.170 15.016 0.146) 15.584 17.425 ( -5.177 15.021 -9.532) 18.528 17.425 ( 5.177 15.021 -9.532) 18.528 17.935 ( -2.185 -11.114 3.640) 11.897 17.935 ( 2.185 -11.114 3.640) 11.897 18.290 ( -3.876 -16.190 -9.408) 19.122 18.290 ( 3.876 -16.190 -9.408) 19.122 19.067 ( -0.352 -2.225 5.677) 6.108 19.067 ( 0.352 -2.225 5.677) 6.108 19.134 ( -0.673 -4.982 3.966) 6.403 19.134 ( 0.673 -4.982 3.966) 6.403 ======================= Grid point 155 (58/60) ======================= q-point: ( 0.00 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( 0.000 -1.942 0.997) 2.183 1.139 ( 0.000 1.942 0.997) 2.183 1.517 ( 0.000 -2.245 2.524) 3.378 1.517 ( 0.000 2.245 2.524) 3.378 1.681 ( 0.000 -3.714 1.814) 4.133 1.681 ( 0.000 3.714 1.814) 4.133 1.721 ( 0.000 -7.423 -2.617) 7.870 1.721 ( 0.000 7.423 -2.617) 7.870 1.851 ( 0.000 -2.533 4.426) 5.099 1.851 ( 0.000 2.533 4.426) 5.099 1.974 ( 0.000 -0.915 4.062) 4.164 1.974 ( 0.000 0.915 4.062) 4.164 2.017 ( 0.000 -1.451 1.318) 1.960 2.017 ( 0.000 1.451 1.318) 1.960 2.152 ( 0.000 -2.686 -0.353) 2.709 2.152 ( 0.000 2.686 -0.353) 2.709 2.400 ( 0.000 -0.403 -0.185) 0.443 2.400 ( 0.000 0.403 -0.185) 0.443 2.462 ( 0.000 -0.194 0.815) 0.838 2.462 ( 0.000 0.194 0.815) 0.838 2.862 ( 0.000 -0.704 -0.336) 0.780 2.862 ( 0.000 0.704 -0.336) 0.780 2.959 ( 0.000 -0.907 -0.688) 1.139 2.959 ( 0.000 0.907 -0.688) 1.139 3.218 ( 0.000 -1.571 1.320) 2.051 3.218 ( 0.000 1.571 1.320) 2.051 3.382 ( 0.000 -3.072 5.261) 6.093 3.382 ( 0.000 3.072 5.261) 6.093 3.550 ( 0.000 -2.523 -4.058) 4.778 3.550 ( 0.000 2.523 -4.058) 4.778 3.714 ( 0.000 -0.042 -1.973) 1.974 3.714 ( 0.000 0.042 -1.973) 1.974 3.977 ( 0.000 -0.120 16.900) 16.900 3.977 ( 0.000 0.120 16.900) 16.900 4.072 ( 0.000 -10.227 17.605) 20.360 4.072 ( 0.000 10.227 17.605) 20.360 4.176 ( 0.000 -7.137 -0.777) 7.179 4.176 ( 0.000 7.137 -0.777) 7.179 4.238 ( 0.000 -5.947 -1.613) 6.162 4.238 ( 0.000 5.947 -1.613) 6.162 4.410 ( 0.000 -6.345 -7.455) 9.790 4.410 ( 0.000 6.345 -7.455) 9.790 4.473 ( 0.000 -6.879 -12.956) 14.669 4.473 ( 0.000 6.879 -12.956) 14.669 4.664 ( 0.000 -3.519 -4.203) 5.482 4.664 ( 0.000 3.519 -4.203) 5.482 4.787 ( 0.000 -4.507 -7.152) 8.453 4.787 ( 0.000 4.507 -7.152) 8.453 4.985 ( 0.000 -2.178 3.414) 4.049 4.985 ( 0.000 2.178 3.414) 4.049 5.178 ( 0.000 -0.851 -7.029) 7.080 5.178 ( 0.000 0.851 -7.029) 7.080 6.188 ( 0.000 -4.337 0.538) 4.370 6.188 ( 0.000 4.337 0.538) 4.370 6.215 ( 0.000 -6.218 -2.298) 6.629 6.215 ( 0.000 6.218 -2.298) 6.629 7.002 ( 0.000 -2.717 -0.092) 2.719 7.002 ( 0.000 2.717 -0.092) 2.719 7.008 ( 0.000 -5.010 -1.071) 5.123 7.008 ( 0.000 5.010 -1.071) 5.123 7.486 ( 0.000 -1.511 6.383) 6.560 7.486 ( 0.000 1.511 6.383) 6.560 7.581 ( 0.000 -3.136 4.379) 5.386 7.581 ( 0.000 3.136 4.379) 5.386 7.712 ( 0.000 -1.494 5.819) 6.007 7.712 ( 0.000 1.494 5.819) 6.007 7.880 ( 0.000 -4.720 0.399) 4.737 7.880 ( 0.000 4.720 0.399) 4.737 7.899 ( 0.000 -1.061 -4.071) 4.207 7.899 ( 0.000 1.061 -4.071) 4.207 8.098 ( 0.000 -5.205 -1.492) 5.415 8.098 ( 0.000 5.205 -1.492) 5.415 8.271 ( 0.000 -1.221 -0.282) 1.253 8.271 ( 0.000 1.221 -0.282) 1.253 8.440 ( 0.000 -1.190 0.315) 1.231 8.440 ( 0.000 1.190 0.315) 1.231 8.951 ( 0.000 -3.295 -0.079) 3.296 8.951 ( 0.000 3.295 -0.079) 3.296 9.387 ( 0.000 -2.519 -3.560) 4.361 9.387 ( 0.000 2.519 -3.560) 4.361 9.676 ( 0.000 -2.112 4.477) 4.950 9.676 ( 0.000 2.112 4.477) 4.950 9.773 ( 0.000 -6.526 -5.437) 8.494 9.773 ( 0.000 6.526 -5.437) 8.494 10.393 ( 0.000 -3.161 -1.317) 3.424 10.393 ( 0.000 3.161 -1.317) 3.424 10.617 ( 0.000 -1.846 -0.251) 1.863 10.617 ( 0.000 1.846 -0.251) 1.863 15.927 ( 0.000 -0.515 0.544) 0.749 15.927 ( 0.000 0.515 0.544) 0.749 15.948 ( 0.000 -0.253 0.401) 0.474 15.948 ( 0.000 0.253 0.401) 0.474 16.904 ( 0.000 -0.675 4.079) 4.134 16.904 ( 0.000 0.675 4.079) 4.134 17.240 ( 0.000 -5.411 12.410) 13.538 17.240 ( 0.000 5.411 12.410) 13.538 17.347 ( 0.000 -10.906 2.872) 11.278 17.347 ( 0.000 10.906 2.872) 11.278 17.715 ( 0.000 -6.598 -14.542) 15.969 17.715 ( 0.000 6.598 -14.542) 15.969 17.780 ( 0.000 -7.824 3.019) 8.386 17.780 ( 0.000 7.824 3.019) 8.386 17.988 ( 0.000 -16.389 -9.709) 19.049 17.988 ( 0.000 16.389 -9.709) 19.049 19.046 ( 0.000 -0.375 5.647) 5.660 19.046 ( 0.000 0.375 5.647) 5.660 19.083 ( 0.000 -0.924 4.503) 4.596 19.083 ( 0.000 0.924 4.503) 4.596 ======================= Grid point 157 (59/60) ======================= q-point: ( 0.25 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 5.340 -2.217 0.788) 5.836 1.188 ( 5.340 2.217 0.788) 5.836 1.452 ( -6.735 -1.180 1.653) 7.035 1.452 ( -6.735 1.180 1.653) 7.035 1.683 ( 0.672 -4.598 3.146) 5.611 1.683 ( 0.672 4.598 3.146) 5.611 1.722 ( -0.695 -6.851 -0.724) 6.924 1.722 ( -0.695 6.851 -0.724) 6.924 1.879 ( 3.374 -2.795 2.678) 5.135 1.879 ( 3.374 2.795 2.678) 5.135 1.968 ( -0.764 -1.182 3.855) 4.104 1.968 ( -0.764 1.182 3.855) 4.104 2.063 ( 4.432 -1.620 0.947) 4.813 2.063 ( 4.432 1.620 0.947) 4.813 2.159 ( 0.808 -2.411 -0.562) 2.604 2.159 ( 0.808 2.411 -0.562) 2.604 2.362 ( -3.590 -0.701 0.189) 3.663 2.362 ( -3.590 0.701 0.189) 3.663 2.417 ( -4.682 -1.461 0.885) 4.984 2.417 ( -4.682 1.461 0.885) 4.984 2.888 ( 2.982 -1.420 -0.176) 3.308 2.888 ( 2.982 1.420 -0.176) 3.308 2.985 ( 1.521 -1.153 -0.591) 1.998 2.985 ( 1.521 1.153 -0.591) 1.998 3.171 ( -2.256 -1.159 0.685) 2.627 3.171 ( -2.256 1.159 0.685) 2.627 3.330 ( -5.720 -1.783 2.145) 6.364 3.330 ( -5.720 1.783 2.145) 6.364 3.639 ( 8.745 -3.656 -0.648) 9.500 3.639 ( 8.745 3.656 -0.648) 9.500 3.778 ( 5.882 -1.979 0.629) 6.238 3.778 ( 5.882 1.979 0.629) 6.238 3.945 ( -3.469 -4.016 12.199) 13.303 3.945 ( -3.469 4.016 12.199) 13.303 4.064 ( -3.884 -10.534 7.329) 13.408 4.064 ( -3.884 10.534 7.329) 13.408 4.120 ( -1.717 -9.343 8.934) 13.041 4.120 ( -1.717 9.343 8.934) 13.041 4.208 ( -3.138 -7.296 2.263) 8.259 4.208 ( -3.138 7.296 2.263) 8.259 4.441 ( 2.307 -6.930 -9.582) 12.048 4.441 ( 2.307 6.930 -9.582) 12.048 4.475 ( 0.048 -7.196 -12.973) 14.835 4.475 ( 0.048 7.196 -12.973) 14.835 4.700 ( 3.703 -4.003 -3.118) 6.282 4.700 ( 3.703 4.003 -3.118) 6.282 4.804 ( 0.776 -2.886 -5.407) 6.178 4.804 ( 0.776 2.886 -5.407) 6.178 4.982 ( 0.691 -1.878 0.955) 2.217 4.982 ( 0.691 1.878 0.955) 2.217 5.135 ( -4.501 -1.929 -6.591) 8.211 5.135 ( -4.501 1.929 -6.591) 8.211 6.195 ( 0.782 -4.616 0.191) 4.686 6.195 ( 0.782 4.616 0.191) 4.686 6.215 ( -0.096 -5.942 -1.813) 6.213 6.215 ( -0.096 5.942 -1.813) 6.213 7.006 ( 0.419 -3.415 -0.202) 3.446 7.006 ( 0.419 3.415 -0.202) 3.446 7.011 ( 0.235 -5.001 -0.921) 5.091 7.011 ( 0.235 5.001 -0.921) 5.091 7.492 ( 0.697 -2.082 6.043) 6.429 7.492 ( 0.697 2.082 6.043) 6.429 7.551 ( -2.458 -3.004 4.632) 6.044 7.551 ( -2.458 3.004 4.632) 6.044 7.762 ( 4.387 -2.638 6.558) 8.320 7.762 ( 4.387 2.638 6.558) 8.320 7.865 ( -1.496 -4.825 1.804) 5.364 7.865 ( -1.496 4.825 1.804) 5.364 7.911 ( 1.454 -1.332 -5.372) 5.722 7.911 ( 1.454 1.332 -5.372) 5.722 8.056 ( -4.448 -4.475 -1.974) 6.611 8.056 ( -4.448 4.475 -1.974) 6.611 8.295 ( 2.381 -1.895 -0.585) 3.099 8.295 ( 2.381 1.895 -0.585) 3.099 8.403 ( -3.287 -0.936 -0.108) 3.420 8.403 ( -3.287 0.936 -0.108) 3.420 9.032 ( 8.060 -3.467 0.252) 8.778 9.032 ( 8.060 3.467 0.252) 8.778 9.333 ( -5.944 -2.592 -1.799) 6.730 9.333 ( -5.944 2.592 -1.799) 6.730 9.683 ( 0.904 -3.677 1.901) 4.236 9.683 ( 0.904 3.677 1.901) 4.236 9.751 ( -2.204 -6.874 -4.710) 8.619 9.751 ( -2.204 6.874 -4.710) 8.619 10.436 ( 4.350 -2.795 -1.051) 5.276 10.436 ( 4.350 2.795 -1.051) 5.276 10.591 ( -2.841 -1.939 -0.344) 3.457 10.591 ( -2.841 1.939 -0.344) 3.457 15.930 ( 0.297 -0.482 0.525) 0.772 15.930 ( 0.297 0.482 0.525) 0.772 15.945 ( -0.349 -0.307 0.424) 0.629 15.945 ( -0.349 0.307 0.424) 0.629 16.947 ( 4.741 -1.044 4.847) 6.860 16.947 ( 4.741 1.044 4.847) 6.860 17.181 ( -5.991 -4.267 10.542) 12.854 17.181 ( -5.991 4.267 10.542) 12.854 17.388 ( 4.358 -10.248 1.772) 11.276 17.388 ( 4.358 10.248 1.772) 11.276 17.616 ( -7.220 -10.234 -4.758) 13.397 17.616 ( -7.220 10.234 -4.758) 13.397 17.863 ( 5.409 -11.991 -5.380) 14.212 17.863 ( 5.409 11.991 -5.380) 14.212 17.980 ( -1.137 -15.248 -8.954) 17.719 17.980 ( -1.137 15.248 -8.954) 17.719 19.051 ( 0.508 -0.992 5.512) 5.624 19.051 ( 0.508 0.992 5.512) 5.624 19.077 ( -0.662 -1.258 4.702) 4.913 19.077 ( -0.662 1.258 4.702) 4.913 ======================= Grid point 159 (60/60) ======================= q-point: (-0.50 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( -8.234 -2.329 0.873) 8.601 1.312 ( -8.193 2.292 0.873) 8.552 1.312 ( 8.193 -2.292 0.873) 8.552 1.312 ( 8.234 2.329 0.873) 8.601 1.702 ( -1.322 -3.906 2.202) 4.675 1.702 ( 1.322 -3.906 2.202) 4.675 1.702 ( -1.322 3.906 2.202) 4.675 1.702 ( 1.322 3.906 2.202) 4.675 1.939 ( -2.706 -1.604 2.987) 4.338 1.939 ( 2.706 -1.604 2.987) 4.338 1.939 ( -2.706 1.604 2.987) 4.338 1.939 ( 2.706 1.604 2.987) 4.338 2.145 ( -3.687 -1.074 -0.588) 3.885 2.145 ( -3.629 1.023 -0.588) 3.816 2.145 ( 3.629 -1.023 -0.588) 3.816 2.145 ( 3.687 1.074 -0.588) 3.885 2.337 ( -2.550 -1.345 0.956) 3.037 2.337 ( 0.207 -0.440 0.956) 1.072 2.337 ( -0.207 0.440 0.956) 1.072 2.337 ( 2.550 1.345 0.956) 3.037 2.956 ( -3.722 -2.527 -0.096) 4.500 2.956 ( 0.048 -1.709 -0.096) 1.713 2.956 ( -0.048 1.709 -0.096) 1.713 2.956 ( 3.722 2.527 -0.096) 4.500 3.215 ( -5.796 -1.054 0.334) 5.900 3.215 ( -5.415 -0.209 0.334) 5.429 3.215 ( 5.415 0.209 0.334) 5.429 3.215 ( 5.796 1.054 0.334) 5.900 3.795 ( -6.627 -5.603 4.539) 9.794 3.795 ( 2.651 -4.709 4.539) 7.057 3.795 ( -2.651 4.709 4.539) 7.057 3.795 ( 6.627 5.603 4.539) 9.794 3.946 ( -6.179 -7.829 1.865) 10.146 3.946 ( 5.250 -7.657 1.865) 9.469 3.946 ( -5.250 7.657 1.865) 9.469 3.946 ( 6.179 7.829 1.865) 10.146 4.149 ( -2.924 -10.294 10.126) 14.732 4.149 ( 2.793 -10.284 10.126) 14.701 4.149 ( -2.793 10.284 10.126) 14.701 4.149 ( 2.924 10.294 10.126) 14.732 4.469 ( -0.731 -8.819 -12.034) 14.937 4.469 ( 0.707 -8.818 -12.034) 14.936 4.469 ( -0.707 8.818 -12.034) 14.936 4.469 ( 0.731 8.819 -12.034) 14.937 4.774 ( -3.909 -2.447 -2.237) 5.125 4.774 ( 3.721 -2.373 -2.237) 4.948 4.774 ( -3.721 2.373 -2.237) 4.948 4.774 ( 3.909 2.447 -2.237) 5.125 5.040 ( -5.319 -2.779 -4.546) 7.528 5.040 ( -0.514 -0.847 -4.546) 4.653 5.040 ( 0.514 0.847 -4.546) 4.653 5.040 ( 5.319 2.779 -4.546) 7.528 6.209 ( -0.621 -5.328 -0.744) 5.416 6.209 ( 0.620 -5.328 -0.744) 5.415 6.209 ( -0.620 5.328 -0.744) 5.415 6.209 ( 0.621 5.328 -0.744) 5.416 7.012 ( -0.154 -4.697 -0.540) 4.730 7.012 ( 0.154 -4.697 -0.540) 4.730 7.012 ( -0.154 4.697 -0.540) 4.730 7.012 ( 0.154 4.697 -0.540) 4.730 7.513 ( -1.585 -3.140 5.290) 6.353 7.513 ( 1.341 -3.112 5.290) 6.282 7.513 ( -1.341 3.112 5.290) 6.282 7.513 ( 1.585 3.140 5.290) 6.353 7.829 ( -2.373 -5.955 5.309) 8.323 7.829 ( 1.833 -5.907 5.309) 8.151 7.829 ( -1.833 5.907 5.309) 8.151 7.829 ( 2.373 5.955 5.309) 8.323 7.965 ( -4.524 -4.792 -4.717) 8.104 7.965 ( 2.721 -4.438 -4.717) 7.025 7.965 ( -2.721 4.438 -4.717) 7.025 7.965 ( 4.524 4.792 -4.717) 8.104 8.345 ( -2.252 -3.023 -0.557) 3.810 8.345 ( -0.244 -2.808 -0.557) 2.873 8.345 ( 0.244 2.808 -0.557) 2.873 8.345 ( 2.252 3.023 -0.557) 3.810 9.193 ( -7.635 -5.955 0.067) 9.683 9.193 ( -2.180 -4.699 0.067) 5.180 9.193 ( 2.180 4.699 0.067) 5.180 9.193 ( 7.635 5.955 0.067) 9.683 9.710 ( -2.092 -5.887 -2.163) 6.612 9.710 ( 2.090 -5.887 -2.163) 6.611 9.710 ( -2.090 5.887 -2.163) 6.611 9.710 ( 2.092 5.887 -2.163) 6.612 10.522 ( -3.975 -3.675 -0.624) 5.449 10.522 ( -0.244 -3.093 -0.624) 3.165 10.522 ( 0.244 3.093 -0.624) 3.165 10.522 ( 3.975 3.675 -0.624) 5.449 15.937 ( -0.171 -1.604 0.477) 1.682 15.937 ( 0.050 -1.602 0.477) 1.672 15.937 ( -0.050 1.602 0.477) 1.672 15.937 ( 0.171 1.604 0.477) 1.682 17.057 ( -5.549 -4.948 7.170) 10.328 17.057 ( -2.034 -4.222 7.170) 8.565 17.057 ( 2.034 4.222 7.170) 8.565 17.057 ( 5.549 4.948 7.170) 10.328 17.489 ( -5.524 -13.746 -0.650) 14.829 17.489 ( 3.800 -13.599 -0.650) 14.135 17.489 ( -3.800 13.599 -0.650) 14.135 17.489 ( 5.524 13.746 -0.650) 14.829 17.942 ( -2.923 -15.673 -7.515) 17.626 17.942 ( 2.724 -15.665 -7.515) 17.586 17.942 ( -2.724 15.665 -7.515) 17.586 17.942 ( 2.923 15.673 -7.515) 17.626 19.063 ( -0.703 -1.819 5.139) 5.497 19.063 ( 0.553 -1.806 5.139) 5.475 19.063 ( -0.553 1.806 5.139) 5.475 19.063 ( 0.703 1.819 5.139) 5.497 =================== 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 3/24192 10.0 332.094 362.432 448.399 0.000 0.000 0.000 3/24192 20.0 57.855 88.913 110.256 0.000 0.000 -0.000 3/24192 30.0 26.446 41.966 52.933 0.000 0.000 -0.000 3/24192 40.0 16.053 25.463 32.480 0.000 0.000 -0.000 3/24192 50.0 11.167 17.679 22.763 0.000 0.000 -0.000 3/24192 60.0 8.425 13.339 17.286 0.000 0.000 -0.000 3/24192 70.0 6.709 10.642 13.840 0.000 0.000 -0.000 3/24192 80.0 5.553 8.833 11.501 0.000 0.000 -0.000 3/24192 90.0 4.729 7.547 9.825 0.000 0.000 -0.000 3/24192 100.0 4.117 6.592 8.570 0.000 0.000 -0.000 3/24192 110.0 3.647 5.858 7.600 0.000 0.000 -0.000 3/24192 120.0 3.274 5.277 6.830 0.000 0.000 -0.000 3/24192 130.0 2.973 4.806 6.203 0.000 0.000 -0.000 3/24192 140.0 2.724 4.417 5.685 0.000 0.000 -0.000 3/24192 150.0 2.514 4.090 5.248 0.000 0.000 -0.000 3/24192 160.0 2.336 3.812 4.876 0.000 0.000 -0.000 3/24192 170.0 2.183 3.572 4.555 0.000 0.000 -0.000 3/24192 180.0 2.049 3.362 4.275 0.000 0.000 -0.000 3/24192 190.0 1.931 3.178 4.029 0.000 0.000 -0.000 3/24192 200.0 1.827 3.014 3.810 0.000 0.000 -0.000 3/24192 210.0 1.734 2.868 3.615 0.000 0.000 -0.000 3/24192 220.0 1.650 2.736 3.440 0.000 0.000 -0.000 3/24192 230.0 1.574 2.617 3.282 0.000 0.000 -0.000 3/24192 240.0 1.505 2.508 3.137 0.000 0.000 -0.000 3/24192 250.0 1.442 2.408 3.006 0.000 0.000 -0.000 3/24192 260.0 1.385 2.316 2.885 0.000 0.000 -0.000 3/24192 270.0 1.331 2.232 2.774 0.000 0.000 -0.000 3/24192 280.0 1.282 2.153 2.672 0.000 0.000 -0.000 3/24192 290.0 1.237 2.081 2.577 0.000 0.000 -0.000 3/24192 300.0 1.195 2.013 2.488 0.000 0.000 -0.000 3/24192 310.0 1.155 1.949 2.406 0.000 0.000 -0.000 3/24192 320.0 1.118 1.890 2.329 0.000 0.000 -0.000 3/24192 330.0 1.084 1.834 2.257 0.000 0.000 -0.000 3/24192 340.0 1.051 1.781 2.189 0.000 0.000 -0.000 3/24192 350.0 1.021 1.732 2.126 0.000 0.000 -0.000 3/24192 360.0 0.992 1.685 2.066 0.000 0.000 -0.000 3/24192 370.0 0.965 1.641 2.009 0.000 0.000 -0.000 3/24192 380.0 0.939 1.598 1.955 0.000 0.000 -0.000 3/24192 390.0 0.915 1.559 1.904 0.000 0.000 -0.000 3/24192 400.0 0.892 1.521 1.856 0.000 0.000 -0.000 3/24192 410.0 0.870 1.484 1.811 0.000 0.000 -0.000 3/24192 420.0 0.849 1.450 1.767 0.000 0.000 -0.000 3/24192 430.0 0.829 1.417 1.726 0.000 0.000 -0.000 3/24192 440.0 0.810 1.386 1.686 0.000 0.000 -0.000 3/24192 450.0 0.792 1.356 1.648 0.000 0.000 -0.000 3/24192 460.0 0.775 1.327 1.612 0.000 0.000 -0.000 3/24192 470.0 0.758 1.299 1.578 0.000 0.000 -0.000 3/24192 480.0 0.742 1.273 1.545 0.000 0.000 -0.000 3/24192 490.0 0.727 1.247 1.513 0.000 0.000 -0.000 3/24192 500.0 0.712 1.223 1.482 0.000 0.000 -0.000 3/24192 510.0 0.698 1.200 1.453 0.000 0.000 -0.000 3/24192 520.0 0.685 1.177 1.425 0.000 0.000 -0.000 3/24192 530.0 0.672 1.155 1.398 0.000 0.000 -0.000 3/24192 540.0 0.659 1.134 1.372 0.000 0.000 -0.000 3/24192 550.0 0.647 1.114 1.347 0.000 0.000 -0.000 3/24192 560.0 0.636 1.095 1.323 0.000 0.000 -0.000 3/24192 570.0 0.624 1.076 1.300 0.000 0.000 -0.000 3/24192 580.0 0.614 1.058 1.277 0.000 0.000 -0.000 3/24192 590.0 0.603 1.040 1.255 0.000 0.000 -0.000 3/24192 600.0 0.593 1.023 1.234 0.000 0.000 -0.000 3/24192 610.0 0.583 1.006 1.214 0.000 0.000 -0.000 3/24192 620.0 0.574 0.990 1.195 0.000 0.000 -0.000 3/24192 630.0 0.565 0.975 1.176 0.000 0.000 -0.000 3/24192 640.0 0.556 0.960 1.157 0.000 0.000 -0.000 3/24192 650.0 0.547 0.945 1.139 0.000 0.000 -0.000 3/24192 660.0 0.539 0.931 1.122 0.000 0.000 -0.000 3/24192 670.0 0.531 0.918 1.105 0.000 0.000 -0.000 3/24192 680.0 0.523 0.904 1.089 0.000 0.000 -0.000 3/24192 690.0 0.516 0.891 1.073 0.000 0.000 -0.000 3/24192 700.0 0.508 0.879 1.058 0.000 0.000 -0.000 3/24192 710.0 0.501 0.867 1.043 0.000 0.000 -0.000 3/24192 720.0 0.494 0.855 1.028 0.000 0.000 -0.000 3/24192 730.0 0.487 0.843 1.014 0.000 0.000 -0.000 3/24192 740.0 0.481 0.832 1.001 0.000 0.000 -0.000 3/24192 750.0 0.474 0.821 0.987 0.000 0.000 -0.000 3/24192 760.0 0.468 0.810 0.974 0.000 0.000 -0.000 3/24192 770.0 0.462 0.800 0.961 0.000 0.000 -0.000 3/24192 780.0 0.456 0.790 0.949 0.000 0.000 -0.000 3/24192 790.0 0.450 0.780 0.937 0.000 0.000 -0.000 3/24192 800.0 0.445 0.770 0.925 0.000 0.000 -0.000 3/24192 810.0 0.439 0.761 0.914 0.000 0.000 -0.000 3/24192 820.0 0.434 0.752 0.903 0.000 0.000 -0.000 3/24192 830.0 0.429 0.743 0.892 0.000 0.000 -0.000 3/24192 840.0 0.423 0.734 0.881 0.000 0.000 -0.000 3/24192 850.0 0.419 0.726 0.871 0.000 0.000 -0.000 3/24192 860.0 0.414 0.717 0.861 0.000 0.000 -0.000 3/24192 870.0 0.409 0.709 0.851 0.000 0.000 -0.000 3/24192 880.0 0.404 0.701 0.841 0.000 0.000 -0.000 3/24192 890.0 0.400 0.693 0.832 0.000 0.000 -0.000 3/24192 900.0 0.395 0.686 0.822 0.000 0.000 -0.000 3/24192 910.0 0.391 0.678 0.813 0.000 0.000 -0.000 3/24192 920.0 0.387 0.671 0.805 0.000 0.000 -0.000 3/24192 930.0 0.382 0.664 0.796 0.000 0.000 -0.000 3/24192 940.0 0.378 0.657 0.787 0.000 0.000 -0.000 3/24192 950.0 0.374 0.650 0.779 0.000 0.000 -0.000 3/24192 960.0 0.371 0.643 0.771 0.000 0.000 -0.000 3/24192 970.0 0.367 0.637 0.763 0.000 0.000 -0.000 3/24192 980.0 0.363 0.630 0.755 0.000 0.000 -0.000 3/24192 990.0 0.359 0.624 0.748 0.000 0.000 -0.000 3/24192 1000.0 0.356 0.618 0.740 0.000 0.000 -0.000 3/24192 Thermal conductivity related properties were written into "kappa-m487.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:40:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|