----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 02:10:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mcm (193) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.820395411133909 0.000000000000000 0.000000000000000 b -4.910197705566954 8.504711901250092 0.000000000000000 c 0.000000000000000 0.000000000000000 14.306222800000000 Atomic positions (fractional): *1 O 0.00000000000000 0.58911176097458 0.25000000000000 15.999 2 O 0.58911176097458 0.58911176097458 0.75000000000000 15.999 3 O 0.41088823902542 0.00000000000000 0.75000000000000 15.999 4 O 0.58911176097458 0.00000000000000 0.25000000000000 15.999 5 O 0.41088823902542 0.41088823902542 0.25000000000000 15.999 6 O 0.00000000000000 0.41088823902542 0.75000000000000 15.999 *7 O 0.17613666099969 0.17613666099969 0.14908520688466 15.999 8 O 0.00000000000000 0.82386333900031 0.14908520688466 15.999 9 O 0.82386333900031 0.00000000000000 0.14908520688466 15.999 10 O 0.17613666099969 0.00000000000000 0.64908520688466 15.999 11 O 0.00000000000000 0.82386333900031 0.35091479311534 15.999 12 O 0.82386333900031 0.82386333900031 0.64908520688466 15.999 13 O 0.00000000000000 0.17613666099969 0.64908520688466 15.999 14 O 0.82386333900031 0.82386333900031 0.85091479311534 15.999 15 O 0.17613666099969 0.00000000000000 0.85091479311534 15.999 16 O 0.82386333900031 0.00000000000000 0.35091479311534 15.999 17 O 0.17613666099969 0.17613666099969 0.35091479311534 15.999 18 O 0.00000000000000 0.17613666099969 0.85091479311534 15.999 *19 O 0.15675501962264 0.67791515887798 0.09054909193003 15.999 20 O 0.52116013925535 0.84324498037736 0.09054909193003 15.999 21 O 0.32208484112202 0.47883986074465 0.09054909193003 15.999 22 O 0.67791515887798 0.52116013925535 0.59054909193003 15.999 23 O 0.47883986074465 0.32208484112202 0.40945090806997 15.999 24 O 0.84324498037736 0.32208484112202 0.59054909193003 15.999 25 O 0.47883986074465 0.15675501962264 0.59054909193003 15.999 26 O 0.32208484112202 0.84324498037736 0.90945090806997 15.999 27 O 0.15675501962264 0.47883986074465 0.90945090806997 15.999 28 O 0.84324498037736 0.52116013925535 0.40945090806997 15.999 29 O 0.67791515887798 0.15675501962264 0.40945090806997 15.999 30 O 0.52116013925535 0.67791515887798 0.90945090806997 15.999 31 O 0.84324498037736 0.32208484112202 0.90945090806997 15.999 32 O 0.47883986074465 0.15675501962264 0.90945090806997 15.999 33 O 0.67791515887798 0.52116013925535 0.90945090806997 15.999 34 O 0.32208484112202 0.47883986074465 0.40945090806997 15.999 35 O 0.52116013925535 0.67791515887798 0.59054909193003 15.999 36 O 0.15675501962264 0.67791515887798 0.40945090806997 15.999 37 O 0.47883986074465 0.32208484112202 0.09054909193003 15.999 38 O 0.32208484112202 0.84324498037736 0.59054909193003 15.999 39 O 0.15675501962264 0.47883986074465 0.59054909193003 15.999 40 O 0.84324498037736 0.52116013925535 0.09054909193003 15.999 41 O 0.67791515887798 0.15675501962264 0.09054909193003 15.999 42 O 0.52116013925535 0.84324498037736 0.40945090806997 15.999 *43 Si 0.34203730268078 0.34203730268078 0.14248100103196 28.085 44 Si 0.00000000000000 0.65796269731922 0.14248100103196 28.085 45 Si 0.65796269731922 0.00000000000000 0.14248100103196 28.085 46 Si 0.34203730268078 0.00000000000000 0.64248100103196 28.085 47 Si 0.00000000000000 0.65796269731922 0.35751899896804 28.085 48 Si 0.65796269731922 0.65796269731922 0.64248100103196 28.085 49 Si 0.00000000000000 0.34203730268078 0.64248100103196 28.085 50 Si 0.65796269731922 0.65796269731922 0.85751899896804 28.085 51 Si 0.34203730268078 0.00000000000000 0.85751899896804 28.085 52 Si 0.65796269731922 0.00000000000000 0.35751899896804 28.085 53 Si 0.34203730268078 0.34203730268078 0.35751899896804 28.085 54 Si 0.00000000000000 0.34203730268078 0.85751899896804 28.085 *55 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 *56 K 0.00000000000000 0.66716104950693 0.90850023924858 39.098 57 K 0.66716104950693 0.66716104950693 0.40850023924858 39.098 58 K 0.33283895049307 0.00000000000000 0.40850023924858 39.098 59 K 0.66716104950693 0.00000000000000 0.90850023924858 39.098 60 K 0.33283895049307 0.33283895049307 0.90850023924858 39.098 61 K 0.00000000000000 0.66716104950693 0.59149976075142 39.098 62 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 *63 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 64 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 65 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 66 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 67 K 0.33283895049307 0.33283895049307 0.59149976075142 39.098 68 K 0.00000000000000 0.33283895049307 0.09149976075142 39.098 69 K 0.33283895049307 0.00000000000000 0.09149976075142 39.098 70 K 0.66716104950693 0.00000000000000 0.59149976075142 39.098 71 K 0.00000000000000 0.33283895049307 0.40850023924858 39.098 72 K 0.66716104950693 0.66716104950693 0.09149976075142 39.098 *73 Er 0.00000000000000 0.00000000000000 0.25000000000000 167.259 *74 Er 0.33333333333333 0.66666666666667 0.00000000000000 167.259 75 Er 0.66666666666667 0.33333333333333 0.50000000000000 167.259 76 Er 0.66666666666667 0.33333333333333 0.00000000000000 167.259 77 Er 0.33333333333333 0.66666666666667 0.50000000000000 167.259 78 Er 0.00000000000000 0.00000000000000 0.75000000000000 167.259 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.820395411133909 0.000000000000000 0.000000000000000 b -4.910197705566954 8.504711901250092 0.000000000000000 c 0.000000000000000 0.000000000000000 14.306222800000000 Atomic positions (fractional): *1 O 0.00000000000000 0.58911176097458 0.25000000000000 15.999 > 1 2 O 0.58911176097458 0.58911176097458 0.75000000000000 15.999 > 2 3 O 0.41088823902542 0.00000000000000 0.75000000000000 15.999 > 3 4 O 0.58911176097458 0.00000000000000 0.25000000000000 15.999 > 4 5 O 0.41088823902542 0.41088823902542 0.25000000000000 15.999 > 5 6 O 0.00000000000000 0.41088823902542 0.75000000000000 15.999 > 6 *7 O 0.17613666099969 0.17613666099969 0.14908520688466 15.999 > 7 8 O 0.00000000000000 0.82386333900031 0.14908520688466 15.999 > 8 9 O 0.82386333900031 0.00000000000000 0.14908520688466 15.999 > 9 10 O 0.17613666099969 0.00000000000000 0.64908520688466 15.999 > 10 11 O 0.00000000000000 0.82386333900031 0.35091479311534 15.999 > 11 12 O 0.82386333900031 0.82386333900031 0.64908520688466 15.999 > 12 13 O 0.00000000000000 0.17613666099969 0.64908520688466 15.999 > 13 14 O 0.82386333900031 0.82386333900031 0.85091479311534 15.999 > 14 15 O 0.17613666099969 0.00000000000000 0.85091479311534 15.999 > 15 16 O 0.82386333900031 0.00000000000000 0.35091479311534 15.999 > 16 17 O 0.17613666099969 0.17613666099969 0.35091479311534 15.999 > 17 18 O 0.00000000000000 0.17613666099969 0.85091479311534 15.999 > 18 *19 O 0.15675501962264 0.67791515887798 0.09054909193003 15.999 > 19 20 O 0.52116013925535 0.84324498037736 0.09054909193003 15.999 > 20 21 O 0.32208484112202 0.47883986074465 0.09054909193003 15.999 > 21 22 O 0.67791515887798 0.52116013925535 0.59054909193003 15.999 > 22 23 O 0.47883986074465 0.32208484112202 0.40945090806997 15.999 > 23 24 O 0.84324498037736 0.32208484112202 0.59054909193003 15.999 > 24 25 O 0.47883986074465 0.15675501962264 0.59054909193003 15.999 > 25 26 O 0.32208484112202 0.84324498037736 0.90945090806997 15.999 > 26 27 O 0.15675501962264 0.47883986074465 0.90945090806997 15.999 > 27 28 O 0.84324498037736 0.52116013925535 0.40945090806997 15.999 > 28 29 O 0.67791515887798 0.15675501962264 0.40945090806997 15.999 > 29 30 O 0.52116013925535 0.67791515887798 0.90945090806997 15.999 > 30 31 O 0.84324498037736 0.32208484112202 0.90945090806997 15.999 > 31 32 O 0.47883986074465 0.15675501962264 0.90945090806997 15.999 > 32 33 O 0.67791515887798 0.52116013925535 0.90945090806997 15.999 > 33 34 O 0.32208484112202 0.47883986074465 0.40945090806997 15.999 > 34 35 O 0.52116013925535 0.67791515887798 0.59054909193003 15.999 > 35 36 O 0.15675501962264 0.67791515887798 0.40945090806997 15.999 > 36 37 O 0.47883986074465 0.32208484112202 0.09054909193003 15.999 > 37 38 O 0.32208484112202 0.84324498037736 0.59054909193003 15.999 > 38 39 O 0.15675501962264 0.47883986074465 0.59054909193003 15.999 > 39 40 O 0.84324498037736 0.52116013925535 0.09054909193003 15.999 > 40 41 O 0.67791515887798 0.15675501962264 0.09054909193003 15.999 > 41 42 O 0.52116013925535 0.84324498037736 0.40945090806997 15.999 > 42 *43 Si 0.34203730268078 0.34203730268078 0.14248100103196 28.085 > 43 44 Si 0.00000000000000 0.65796269731922 0.14248100103196 28.085 > 44 45 Si 0.65796269731922 0.00000000000000 0.14248100103196 28.085 > 45 46 Si 0.34203730268078 0.00000000000000 0.64248100103196 28.085 > 46 47 Si 0.00000000000000 0.65796269731922 0.35751899896804 28.085 > 47 48 Si 0.65796269731922 0.65796269731922 0.64248100103196 28.085 > 48 49 Si 0.00000000000000 0.34203730268078 0.64248100103196 28.085 > 49 50 Si 0.65796269731922 0.65796269731922 0.85751899896804 28.085 > 50 51 Si 0.34203730268078 0.00000000000000 0.85751899896804 28.085 > 51 52 Si 0.65796269731922 0.00000000000000 0.35751899896804 28.085 > 52 53 Si 0.34203730268078 0.34203730268078 0.35751899896804 28.085 > 53 54 Si 0.00000000000000 0.34203730268078 0.85751899896804 28.085 > 54 *55 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 55 *56 K 0.00000000000000 0.66716104950693 0.90850023924858 39.098 > 56 57 K 0.66716104950693 0.66716104950693 0.40850023924858 39.098 > 57 58 K 0.33283895049307 0.00000000000000 0.40850023924858 39.098 > 58 59 K 0.66716104950693 0.00000000000000 0.90850023924858 39.098 > 59 60 K 0.33283895049307 0.33283895049307 0.90850023924858 39.098 > 60 61 K 0.00000000000000 0.66716104950693 0.59149976075142 39.098 > 61 62 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 62 *63 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 > 63 64 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 > 64 65 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 > 65 66 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 > 66 67 K 0.33283895049307 0.33283895049307 0.59149976075142 39.098 > 67 68 K 0.00000000000000 0.33283895049307 0.09149976075142 39.098 > 68 69 K 0.33283895049307 0.00000000000000 0.09149976075142 39.098 > 69 70 K 0.66716104950693 0.00000000000000 0.59149976075142 39.098 > 70 71 K 0.00000000000000 0.33283895049307 0.40850023924858 39.098 > 71 72 K 0.66716104950693 0.66716104950693 0.09149976075142 39.098 > 72 *73 Er 0.00000000000000 0.00000000000000 0.25000000000000 167.259 > 73 *74 Er 0.33333333333333 0.66666666666667 0.00000000000000 167.259 > 74 75 Er 0.66666666666667 0.33333333333333 0.50000000000000 167.259 > 75 76 Er 0.66666666666667 0.33333333333333 0.00000000000000 167.259 > 76 77 Er 0.33333333333333 0.66666666666667 0.50000000000000 167.259 > 77 78 Er 0.00000000000000 0.00000000000000 0.75000000000000 167.259 > 78 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.820395411133909 0.000000000000000 0.000000000000000 b -4.910197705566954 8.504711901250092 0.000000000000000 c 0.000000000000000 0.000000000000000 14.306222800000000 Atomic positions (fractional): *1 O 0.00000000000000 0.58911176097458 0.25000000000000 15.999 > 1 2 O 0.58911176097458 0.58911176097458 0.75000000000000 15.999 > 2 3 O 0.41088823902542 0.00000000000000 0.75000000000000 15.999 > 3 4 O 0.58911176097458 0.00000000000000 0.25000000000000 15.999 > 4 5 O 0.41088823902542 0.41088823902542 0.25000000000000 15.999 > 5 6 O 0.00000000000000 0.41088823902542 0.75000000000000 15.999 > 6 *7 O 0.17613666099969 0.17613666099969 0.14908520688466 15.999 > 7 8 O 0.00000000000000 0.82386333900031 0.14908520688466 15.999 > 8 9 O 0.82386333900031 0.00000000000000 0.14908520688466 15.999 > 9 10 O 0.17613666099969 0.00000000000000 0.64908520688466 15.999 > 10 11 O 0.00000000000000 0.82386333900031 0.35091479311534 15.999 > 11 12 O 0.82386333900031 0.82386333900031 0.64908520688466 15.999 > 12 13 O 0.00000000000000 0.17613666099969 0.64908520688466 15.999 > 13 14 O 0.82386333900031 0.82386333900031 0.85091479311534 15.999 > 14 15 O 0.17613666099969 0.00000000000000 0.85091479311534 15.999 > 15 16 O 0.82386333900031 0.00000000000000 0.35091479311534 15.999 > 16 17 O 0.17613666099969 0.17613666099969 0.35091479311534 15.999 > 17 18 O 0.00000000000000 0.17613666099969 0.85091479311534 15.999 > 18 *19 O 0.15675501962264 0.67791515887798 0.09054909193003 15.999 > 19 20 O 0.52116013925535 0.84324498037736 0.09054909193003 15.999 > 20 21 O 0.32208484112202 0.47883986074465 0.09054909193003 15.999 > 21 22 O 0.67791515887798 0.52116013925535 0.59054909193003 15.999 > 22 23 O 0.47883986074465 0.32208484112202 0.40945090806997 15.999 > 23 24 O 0.84324498037736 0.32208484112202 0.59054909193003 15.999 > 24 25 O 0.47883986074465 0.15675501962264 0.59054909193003 15.999 > 25 26 O 0.32208484112202 0.84324498037736 0.90945090806997 15.999 > 26 27 O 0.15675501962264 0.47883986074465 0.90945090806997 15.999 > 27 28 O 0.84324498037736 0.52116013925535 0.40945090806997 15.999 > 28 29 O 0.67791515887798 0.15675501962264 0.40945090806997 15.999 > 29 30 O 0.52116013925535 0.67791515887798 0.90945090806997 15.999 > 30 31 O 0.84324498037736 0.32208484112202 0.90945090806997 15.999 > 31 32 O 0.47883986074465 0.15675501962264 0.90945090806997 15.999 > 32 33 O 0.67791515887798 0.52116013925535 0.90945090806997 15.999 > 33 34 O 0.32208484112202 0.47883986074465 0.40945090806997 15.999 > 34 35 O 0.52116013925535 0.67791515887798 0.59054909193003 15.999 > 35 36 O 0.15675501962264 0.67791515887798 0.40945090806997 15.999 > 36 37 O 0.47883986074465 0.32208484112202 0.09054909193003 15.999 > 37 38 O 0.32208484112202 0.84324498037736 0.59054909193003 15.999 > 38 39 O 0.15675501962264 0.47883986074465 0.59054909193003 15.999 > 39 40 O 0.84324498037736 0.52116013925535 0.09054909193003 15.999 > 40 41 O 0.67791515887798 0.15675501962264 0.09054909193003 15.999 > 41 42 O 0.52116013925535 0.84324498037736 0.40945090806997 15.999 > 42 *43 Si 0.34203730268078 0.34203730268078 0.14248100103196 28.085 > 43 44 Si 0.00000000000000 0.65796269731922 0.14248100103196 28.085 > 44 45 Si 0.65796269731922 0.00000000000000 0.14248100103196 28.085 > 45 46 Si 0.34203730268078 0.00000000000000 0.64248100103196 28.085 > 46 47 Si 0.00000000000000 0.65796269731922 0.35751899896804 28.085 > 47 48 Si 0.65796269731922 0.65796269731922 0.64248100103196 28.085 > 48 49 Si 0.00000000000000 0.34203730268078 0.64248100103196 28.085 > 49 50 Si 0.65796269731922 0.65796269731922 0.85751899896804 28.085 > 50 51 Si 0.34203730268078 0.00000000000000 0.85751899896804 28.085 > 51 52 Si 0.65796269731922 0.00000000000000 0.35751899896804 28.085 > 52 53 Si 0.34203730268078 0.34203730268078 0.35751899896804 28.085 > 53 54 Si 0.00000000000000 0.34203730268078 0.85751899896804 28.085 > 54 *55 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 55 *56 K 0.00000000000000 0.66716104950693 0.90850023924858 39.098 > 56 57 K 0.66716104950693 0.66716104950693 0.40850023924858 39.098 > 57 58 K 0.33283895049307 0.00000000000000 0.40850023924858 39.098 > 58 59 K 0.66716104950693 0.00000000000000 0.90850023924858 39.098 > 59 60 K 0.33283895049307 0.33283895049307 0.90850023924858 39.098 > 60 61 K 0.00000000000000 0.66716104950693 0.59149976075142 39.098 > 61 62 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 62 *63 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 > 63 64 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 > 64 65 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 > 65 66 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 > 66 67 K 0.33283895049307 0.33283895049307 0.59149976075142 39.098 > 67 68 K 0.00000000000000 0.33283895049307 0.09149976075142 39.098 > 68 69 K 0.33283895049307 0.00000000000000 0.09149976075142 39.098 > 69 70 K 0.66716104950693 0.00000000000000 0.59149976075142 39.098 > 70 71 K 0.00000000000000 0.33283895049307 0.40850023924858 39.098 > 71 72 K 0.66716104950693 0.66716104950693 0.09149976075142 39.098 > 72 *73 Er 0.00000000000000 0.00000000000000 0.25000000000000 167.259 > 73 *74 Er 0.33333333333333 0.66666666666667 0.00000000000000 167.259 > 74 75 Er 0.66666666666667 0.33333333333333 0.50000000000000 167.259 > 75 76 Er 0.66666666666667 0.33333333333333 0.00000000000000 167.259 > 76 77 Er 0.33333333333333 0.66666666666667 0.50000000000000 167.259 > 77 78 Er 0.00000000000000 0.00000000000000 0.75000000000000 167.259 > 78 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8086044 0.0000000 0.0000000 0.0000000 2.8086044 0.0000000 0.0000000 0.0000000 2.8076699 -------------------------- Born effective charges -------------------------- 1 O -1.2417936 0.0545120 -0.0000000 0.0545120 -1.3047387 0.0000000 -0.0000000 -0.0000000 -2.9917374 2 O -1.2417936 -0.0545120 -0.0000000 -0.0545120 -1.3047387 0.0000000 -0.0000000 -0.0000000 -2.9917374 3 O -1.3362113 -0.0000000 -0.0000000 0.0000000 -1.2103211 0.0000000 -0.0000000 -0.0000000 -2.9917374 4 O -1.3362113 -0.0000000 -0.0000000 0.0000000 -1.2103211 0.0000000 -0.0000000 -0.0000000 -2.9917374 5 O -1.2417936 -0.0545120 -0.0000000 -0.0545120 -1.3047387 0.0000000 -0.0000000 -0.0000000 -2.9917374 6 O -1.2417936 0.0545120 -0.0000000 0.0545120 -1.3047387 0.0000000 -0.0000000 -0.0000000 -2.9917374 7 O -1.6404859 -0.5971938 0.2432551 -0.5971938 -2.3300658 0.4213302 0.2371917 0.4108281 -1.6889777 8 O -1.6404859 0.5971938 0.2432551 0.5971938 -2.3300658 -0.4213302 0.2371917 -0.4108281 -1.6889777 9 O -2.6748558 -0.0000000 -0.4865102 0.0000000 -1.2956959 0.0000000 -0.4743834 -0.0000000 -1.6889777 10 O -2.6748558 -0.0000000 0.4865102 0.0000000 -1.2956959 0.0000000 0.4743834 0.0000000 -1.6889777 11 O -1.6404859 0.5971938 -0.2432551 0.5971938 -2.3300658 0.4213302 -0.2371917 0.4108281 -1.6889777 12 O -1.6404859 -0.5971938 -0.2432551 -0.5971938 -2.3300658 -0.4213302 -0.2371917 -0.4108281 -1.6889777 13 O -1.6404859 0.5971938 -0.2432551 0.5971938 -2.3300658 0.4213302 -0.2371917 0.4108281 -1.6889777 14 O -1.6404859 -0.5971938 0.2432551 -0.5971938 -2.3300658 0.4213302 0.2371917 0.4108281 -1.6889777 15 O -2.6748558 -0.0000000 -0.4865102 0.0000000 -1.2956959 0.0000000 -0.4743834 -0.0000000 -1.6889777 16 O -2.6748558 -0.0000000 0.4865102 0.0000000 -1.2956959 0.0000000 0.4743834 0.0000000 -1.6889777 17 O -1.6404859 -0.5971938 -0.2432551 -0.5971938 -2.3300658 -0.4213302 -0.2371917 -0.4108281 -1.6889777 18 O -1.6404859 0.5971938 0.2432551 0.5971938 -2.3300658 -0.4213302 0.2371917 -0.4108281 -1.6889777 19 O -2.6801097 -0.0411054 0.8070111 -0.0938493 -1.4284311 -0.0030134 0.8002985 -0.0348506 -1.8236674 20 O -1.6829137 -0.4818820 -0.4061152 -0.5346260 -2.4256271 -0.6973854 -0.4303308 -0.6756536 -1.8236674 21 O -1.7997879 0.6021034 -0.4008959 0.5493594 -2.3087529 0.7003988 -0.3699678 0.7105042 -1.8236674 22 O -1.7997879 0.6021034 0.4008959 0.5493594 -2.3087529 -0.7003988 0.3699678 -0.7105042 -1.8236674 23 O -2.6801097 0.0411054 -0.8070111 0.0938493 -1.4284311 -0.0030134 -0.8002985 -0.0348506 -1.8236674 24 O -2.6801097 -0.0411054 -0.8070111 -0.0938493 -1.4284311 0.0030134 -0.8002985 0.0348506 -1.8236674 25 O -1.6829137 -0.4818820 0.4061152 -0.5346260 -2.4256271 0.6973854 0.4303308 0.6756536 -1.8236674 26 O -1.6829137 0.4818820 -0.4061152 0.5346260 -2.4256271 0.6973854 -0.4303308 0.6756536 -1.8236674 27 O -1.7997879 -0.6021034 -0.4008959 -0.5493594 -2.3087529 -0.7003988 -0.3699678 -0.7105042 -1.8236674 28 O -1.7997879 -0.6021034 0.4008959 -0.5493594 -2.3087529 0.7003988 0.3699678 0.7105042 -1.8236674 29 O -1.6829137 0.4818820 0.4061152 0.5346260 -2.4256271 -0.6973854 0.4303308 -0.6756536 -1.8236674 30 O -2.6801097 0.0411054 0.8070111 0.0938493 -1.4284311 0.0030134 0.8002985 0.0348506 -1.8236674 31 O -2.6801097 -0.0411054 0.8070111 -0.0938493 -1.4284311 -0.0030134 0.8002985 -0.0348506 -1.8236674 32 O -1.6829137 -0.4818820 -0.4061152 -0.5346260 -2.4256271 -0.6973854 -0.4303308 -0.6756536 -1.8236674 33 O -1.7997879 0.6021034 -0.4008959 0.5493594 -2.3087529 0.7003988 -0.3699678 0.7105042 -1.8236674 34 O -1.7997879 0.6021034 0.4008959 0.5493594 -2.3087529 -0.7003988 0.3699678 -0.7105042 -1.8236674 35 O -2.6801097 0.0411054 -0.8070111 0.0938493 -1.4284311 -0.0030134 -0.8002985 -0.0348506 -1.8236674 36 O -2.6801097 -0.0411054 -0.8070111 -0.0938493 -1.4284311 0.0030134 -0.8002985 0.0348506 -1.8236674 37 O -2.6801097 0.0411054 0.8070111 0.0938493 -1.4284311 0.0030134 0.8002985 0.0348506 -1.8236674 38 O -1.6829137 0.4818820 0.4061152 0.5346260 -2.4256271 -0.6973854 0.4303308 -0.6756536 -1.8236674 39 O -1.7997879 -0.6021034 0.4008959 -0.5493594 -2.3087529 0.7003988 0.3699678 0.7105042 -1.8236674 40 O -1.7997879 -0.6021034 -0.4008959 -0.5493594 -2.3087529 -0.7003988 -0.3699678 -0.7105042 -1.8236674 41 O -1.6829137 0.4818820 -0.4061152 0.5346260 -2.4256271 0.6973854 -0.4303308 0.6756536 -1.8236674 42 O -1.6829137 -0.4818820 0.4061152 -0.5346260 -2.4256271 0.6973854 0.4303308 0.6756536 -1.8236674 43 Si 3.0188382 -0.0211489 -0.1736940 -0.0211489 2.9944176 -0.3008468 -0.1377172 -0.2385332 3.1450829 44 Si 3.0188382 0.0211489 -0.1736940 0.0211489 2.9944176 0.3008468 -0.1377172 0.2385332 3.1450829 45 Si 2.9822072 -0.0000000 0.3473880 0.0000000 3.0310485 0.0000000 0.2754344 0.0000000 3.1450829 46 Si 2.9822072 -0.0000000 -0.3473880 0.0000000 3.0310485 0.0000000 -0.2754344 -0.0000000 3.1450829 47 Si 3.0188382 0.0211489 0.1736940 0.0211489 2.9944176 -0.3008468 0.1377172 -0.2385332 3.1450829 48 Si 3.0188382 -0.0211489 0.1736940 -0.0211489 2.9944176 0.3008468 0.1377172 0.2385332 3.1450829 49 Si 3.0188382 0.0211489 0.1736940 0.0211489 2.9944176 -0.3008468 0.1377172 -0.2385332 3.1450829 50 Si 3.0188382 -0.0211489 -0.1736940 -0.0211489 2.9944176 -0.3008468 -0.1377172 -0.2385332 3.1450829 51 Si 2.9822072 -0.0000000 0.3473880 0.0000000 3.0310485 0.0000000 0.2754344 0.0000000 3.1450829 52 Si 2.9822072 -0.0000000 -0.3473880 0.0000000 3.0310485 0.0000000 -0.2754344 -0.0000000 3.1450829 53 Si 3.0188382 -0.0211489 0.1736940 -0.0211489 2.9944176 0.3008468 0.1377172 0.2385332 3.1450829 54 Si 3.0188382 0.0211489 -0.1736940 0.0211489 2.9944176 0.3008468 -0.1377172 0.2385332 3.1450829 55 K 1.0873329 -0.0000000 -0.0000000 0.0000000 1.0873329 0.0000000 -0.0000000 -0.0000000 1.4526351 56 K 1.2791311 0.0433823 0.0431007 0.0433823 1.2290375 -0.0746525 0.0444713 -0.0770266 1.0148102 57 K 1.2791311 -0.0433823 -0.0431007 -0.0433823 1.2290375 -0.0746525 -0.0444713 -0.0770266 1.0148102 58 K 1.2039908 -0.0000000 0.0862013 0.0000000 1.3041778 0.0000000 0.0889426 0.0000000 1.0148102 59 K 1.2039908 -0.0000000 -0.0862013 0.0000000 1.3041778 0.0000000 -0.0889426 -0.0000000 1.0148102 60 K 1.2791311 -0.0433823 0.0431007 -0.0433823 1.2290375 0.0746525 0.0444713 0.0770266 1.0148102 61 K 1.2791311 0.0433823 -0.0431007 0.0433823 1.2290375 0.0746525 -0.0444713 0.0770266 1.0148102 62 K 1.0873329 -0.0000000 -0.0000000 0.0000000 1.0873329 0.0000000 -0.0000000 -0.0000000 1.4526351 63 K 1.0950204 0.0126165 -0.0000000 -0.0126165 1.0950204 0.0000000 -0.0000000 -0.0000000 1.3423852 64 K 1.0950204 0.0126165 -0.0000000 -0.0126165 1.0950204 0.0000000 -0.0000000 -0.0000000 1.3423852 65 K 1.0950204 -0.0126165 -0.0000000 0.0126165 1.0950204 0.0000000 -0.0000000 -0.0000000 1.3423852 66 K 1.0950204 -0.0126165 -0.0000000 0.0126165 1.0950204 0.0000000 -0.0000000 -0.0000000 1.3423852 67 K 1.2791311 -0.0433823 -0.0431007 -0.0433823 1.2290375 -0.0746525 -0.0444713 -0.0770266 1.0148102 68 K 1.2791311 0.0433823 0.0431007 0.0433823 1.2290375 -0.0746525 0.0444713 -0.0770266 1.0148102 69 K 1.2039908 -0.0000000 -0.0862013 0.0000000 1.3041778 0.0000000 -0.0889426 -0.0000000 1.0148102 70 K 1.2039908 -0.0000000 0.0862013 0.0000000 1.3041778 0.0000000 0.0889426 0.0000000 1.0148102 71 K 1.2791311 0.0433823 -0.0431007 0.0433823 1.2290375 0.0746525 -0.0444713 0.0770266 1.0148102 72 K 1.2791311 -0.0433823 0.0431007 -0.0433823 1.2290375 0.0746525 0.0444713 0.0770266 1.0148102 73 Er 3.3908142 -0.0000000 -0.0000000 0.0000000 3.3908142 0.0000000 -0.0000000 -0.0000000 4.0896181 74 Er 4.0751186 0.0000000 -0.0000000 0.0000000 4.0751186 0.0000000 -0.0000000 -0.0000000 3.9033526 75 Er 4.0751186 0.0000000 -0.0000000 0.0000000 4.0751186 0.0000000 -0.0000000 -0.0000000 3.9033526 76 Er 4.0751186 0.0000000 -0.0000000 0.0000000 4.0751186 0.0000000 -0.0000000 -0.0000000 3.9033526 77 Er 4.0751186 0.0000000 -0.0000000 0.0000000 4.0751186 0.0000000 -0.0000000 -0.0000000 3.9033526 78 Er 3.3908142 -0.0000000 -0.0000000 0.0000000 3.3908142 0.0000000 -0.0000000 -0.0000000 4.0896181 ---------------------------------------------------------------------------- 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: 234/234 Permutation basis: 27261/27261 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1252 Number of blocks in projector: 669 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 577 Use submatrix version of eigh solver. (1) Block: 577 / 577 (2) Block: 250 / 577 (2) 233 eigenvectors found. (2) Block: 500 / 577 (2) 235 eigenvectors found. (2) Block: 577 / 577 (2) 66 eigenvectors found. (2) Complementary block size: 43 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 560 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 486 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 189 Use standard eigh solver. Tree of FC basis block matrices: - (1252, 1216), data: False |-- (189, 180), data: True |-- (486, 476), data: True |-- (577, 560), data: False |-- (577, 560), data: False |-- (577, 26), data: (577, 43) @ (43, 26) |-- (77, 66), data: True |-- (250, 235), data: True |-- (250, 233), data: True ----- Solver_atoms: 1 -- 78 / 78 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 400 - Time: 1.131 Solver_block: 200 / 400 - Time: 1.115 Solver_block: 300 / 400 - Time: 1.196 Solver_block: 400 / 400 - Time: 1.209 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.727 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xy) 0.00000000 (yx) Permutation basis: 234/234 Permutation basis: 27261/27261 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1252 Number of blocks in projector: 669 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 577 Use submatrix version of eigh solver. (1) Block: 577 / 577 (2) Block: 250 / 577 (2) 233 eigenvectors found. (2) Block: 500 / 577 (2) 235 eigenvectors found. (2) Block: 577 / 577 (2) 66 eigenvectors found. (2) Complementary block size: 43 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 560 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 486 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 189 Use standard eigh solver. Tree of FC basis block matrices: - (1252, 1216), data: False |-- (189, 180), data: True |-- (486, 476), data: True |-- (577, 560), data: False |-- (577, 560), data: False |-- (577, 26), data: (577, 43) @ (43, 26) |-- (77, 66), data: True |-- (250, 235), data: True |-- (250, 233), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xy) 0.00000000 (yx) 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 02:11:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:11:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mcm (193) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.820395411133909 0.000000000000000 0.000000000000000 b -4.910197705566954 8.504711901250092 0.000000000000000 c 0.000000000000000 0.000000000000000 14.306222800000000 Atomic positions (fractional): 1 O 0.00000000000000 0.58911176097458 0.25000000000000 15.999 2 O 0.58911176097458 0.58911176097458 0.75000000000000 15.999 3 O 0.41088823902542 0.00000000000000 0.75000000000000 15.999 4 O 0.58911176097458 0.00000000000000 0.25000000000000 15.999 5 O 0.41088823902542 0.41088823902542 0.25000000000000 15.999 6 O 0.00000000000000 0.41088823902542 0.75000000000000 15.999 7 O 0.17613666099969 0.17613666099969 0.14908520688466 15.999 8 O 0.00000000000000 0.82386333900031 0.14908520688466 15.999 9 O 0.82386333900031 0.00000000000000 0.14908520688466 15.999 10 O 0.17613666099969 0.00000000000000 0.64908520688466 15.999 11 O 0.00000000000000 0.82386333900031 0.35091479311534 15.999 12 O 0.82386333900031 0.82386333900031 0.64908520688466 15.999 13 O 0.00000000000000 0.17613666099969 0.64908520688466 15.999 14 O 0.82386333900031 0.82386333900031 0.85091479311534 15.999 15 O 0.17613666099969 0.00000000000000 0.85091479311534 15.999 16 O 0.82386333900031 0.00000000000000 0.35091479311534 15.999 17 O 0.17613666099969 0.17613666099969 0.35091479311534 15.999 18 O 0.00000000000000 0.17613666099969 0.85091479311534 15.999 19 O 0.15675501962264 0.67791515887798 0.09054909193003 15.999 20 O 0.52116013925535 0.84324498037736 0.09054909193003 15.999 21 O 0.32208484112202 0.47883986074465 0.09054909193003 15.999 22 O 0.67791515887798 0.52116013925535 0.59054909193003 15.999 23 O 0.47883986074465 0.32208484112202 0.40945090806997 15.999 24 O 0.84324498037736 0.32208484112202 0.59054909193003 15.999 25 O 0.47883986074465 0.15675501962264 0.59054909193003 15.999 26 O 0.32208484112202 0.84324498037736 0.90945090806997 15.999 27 O 0.15675501962264 0.47883986074465 0.90945090806997 15.999 28 O 0.84324498037736 0.52116013925535 0.40945090806997 15.999 29 O 0.67791515887798 0.15675501962264 0.40945090806997 15.999 30 O 0.52116013925535 0.67791515887798 0.90945090806997 15.999 31 O 0.84324498037736 0.32208484112202 0.90945090806997 15.999 32 O 0.47883986074465 0.15675501962264 0.90945090806997 15.999 33 O 0.67791515887798 0.52116013925535 0.90945090806997 15.999 34 O 0.32208484112202 0.47883986074465 0.40945090806997 15.999 35 O 0.52116013925535 0.67791515887798 0.59054909193003 15.999 36 O 0.15675501962264 0.67791515887798 0.40945090806997 15.999 37 O 0.47883986074465 0.32208484112202 0.09054909193003 15.999 38 O 0.32208484112202 0.84324498037736 0.59054909193003 15.999 39 O 0.15675501962264 0.47883986074465 0.59054909193003 15.999 40 O 0.84324498037736 0.52116013925535 0.09054909193003 15.999 41 O 0.67791515887798 0.15675501962264 0.09054909193003 15.999 42 O 0.52116013925535 0.84324498037736 0.40945090806997 15.999 43 Si 0.34203730268078 0.34203730268078 0.14248100103196 28.085 44 Si 0.00000000000000 0.65796269731922 0.14248100103196 28.085 45 Si 0.65796269731922 0.00000000000000 0.14248100103196 28.085 46 Si 0.34203730268078 0.00000000000000 0.64248100103196 28.085 47 Si 0.00000000000000 0.65796269731922 0.35751899896804 28.085 48 Si 0.65796269731922 0.65796269731922 0.64248100103196 28.085 49 Si 0.00000000000000 0.34203730268078 0.64248100103196 28.085 50 Si 0.65796269731922 0.65796269731922 0.85751899896804 28.085 51 Si 0.34203730268078 0.00000000000000 0.85751899896804 28.085 52 Si 0.65796269731922 0.00000000000000 0.35751899896804 28.085 53 Si 0.34203730268078 0.34203730268078 0.35751899896804 28.085 54 Si 0.00000000000000 0.34203730268078 0.85751899896804 28.085 55 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 56 K 0.00000000000000 0.66716104950693 0.90850023924858 39.098 57 K 0.66716104950693 0.66716104950693 0.40850023924858 39.098 58 K 0.33283895049307 0.00000000000000 0.40850023924858 39.098 59 K 0.66716104950693 0.00000000000000 0.90850023924858 39.098 60 K 0.33283895049307 0.33283895049307 0.90850023924858 39.098 61 K 0.00000000000000 0.66716104950693 0.59149976075142 39.098 62 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 63 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 64 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 65 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 66 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 67 K 0.33283895049307 0.33283895049307 0.59149976075142 39.098 68 K 0.00000000000000 0.33283895049307 0.09149976075142 39.098 69 K 0.33283895049307 0.00000000000000 0.09149976075142 39.098 70 K 0.66716104950693 0.00000000000000 0.59149976075142 39.098 71 K 0.00000000000000 0.33283895049307 0.40850023924858 39.098 72 K 0.66716104950693 0.66716104950693 0.09149976075142 39.098 73 Er 0.00000000000000 0.00000000000000 0.25000000000000 167.259 74 Er 0.33333333333333 0.66666666666667 0.00000000000000 167.259 75 Er 0.66666666666667 0.33333333333333 0.50000000000000 167.259 76 Er 0.66666666666667 0.33333333333333 0.00000000000000 167.259 77 Er 0.33333333333333 0.66666666666667 0.50000000000000 167.259 78 Er 0.00000000000000 0.00000000000000 0.75000000000000 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.820395411133909 0.000000000000000 0.000000000000000 b -4.910197705566954 8.504711901250092 0.000000000000000 c 0.000000000000000 0.000000000000000 14.306222800000000 Atomic positions (fractional): 1 O 0.00000000000000 0.58911176097458 0.25000000000000 15.999 > 1 2 O 0.58911176097458 0.58911176097458 0.75000000000000 15.999 > 2 3 O 0.41088823902542 0.00000000000000 0.75000000000000 15.999 > 3 4 O 0.58911176097458 0.00000000000000 0.25000000000000 15.999 > 4 5 O 0.41088823902542 0.41088823902542 0.25000000000000 15.999 > 5 6 O 0.00000000000000 0.41088823902542 0.75000000000000 15.999 > 6 7 O 0.17613666099969 0.17613666099969 0.14908520688466 15.999 > 7 8 O 0.00000000000000 0.82386333900031 0.14908520688466 15.999 > 8 9 O 0.82386333900031 0.00000000000000 0.14908520688466 15.999 > 9 10 O 0.17613666099969 0.00000000000000 0.64908520688466 15.999 > 10 11 O 0.00000000000000 0.82386333900031 0.35091479311534 15.999 > 11 12 O 0.82386333900031 0.82386333900031 0.64908520688466 15.999 > 12 13 O 0.00000000000000 0.17613666099969 0.64908520688466 15.999 > 13 14 O 0.82386333900031 0.82386333900031 0.85091479311534 15.999 > 14 15 O 0.17613666099969 0.00000000000000 0.85091479311534 15.999 > 15 16 O 0.82386333900031 0.00000000000000 0.35091479311534 15.999 > 16 17 O 0.17613666099969 0.17613666099969 0.35091479311534 15.999 > 17 18 O 0.00000000000000 0.17613666099969 0.85091479311534 15.999 > 18 19 O 0.15675501962264 0.67791515887798 0.09054909193003 15.999 > 19 20 O 0.52116013925535 0.84324498037736 0.09054909193003 15.999 > 20 21 O 0.32208484112202 0.47883986074465 0.09054909193003 15.999 > 21 22 O 0.67791515887798 0.52116013925535 0.59054909193003 15.999 > 22 23 O 0.47883986074465 0.32208484112202 0.40945090806997 15.999 > 23 24 O 0.84324498037736 0.32208484112202 0.59054909193003 15.999 > 24 25 O 0.47883986074465 0.15675501962264 0.59054909193003 15.999 > 25 26 O 0.32208484112202 0.84324498037736 0.90945090806997 15.999 > 26 27 O 0.15675501962264 0.47883986074465 0.90945090806997 15.999 > 27 28 O 0.84324498037736 0.52116013925535 0.40945090806997 15.999 > 28 29 O 0.67791515887798 0.15675501962264 0.40945090806997 15.999 > 29 30 O 0.52116013925535 0.67791515887798 0.90945090806997 15.999 > 30 31 O 0.84324498037736 0.32208484112202 0.90945090806997 15.999 > 31 32 O 0.47883986074465 0.15675501962264 0.90945090806997 15.999 > 32 33 O 0.67791515887798 0.52116013925535 0.90945090806997 15.999 > 33 34 O 0.32208484112202 0.47883986074465 0.40945090806997 15.999 > 34 35 O 0.52116013925535 0.67791515887798 0.59054909193003 15.999 > 35 36 O 0.15675501962264 0.67791515887798 0.40945090806997 15.999 > 36 37 O 0.47883986074465 0.32208484112202 0.09054909193003 15.999 > 37 38 O 0.32208484112202 0.84324498037736 0.59054909193003 15.999 > 38 39 O 0.15675501962264 0.47883986074465 0.59054909193003 15.999 > 39 40 O 0.84324498037736 0.52116013925535 0.09054909193003 15.999 > 40 41 O 0.67791515887798 0.15675501962264 0.09054909193003 15.999 > 41 42 O 0.52116013925535 0.84324498037736 0.40945090806997 15.999 > 42 43 Si 0.34203730268078 0.34203730268078 0.14248100103196 28.085 > 43 44 Si 0.00000000000000 0.65796269731922 0.14248100103196 28.085 > 44 45 Si 0.65796269731922 0.00000000000000 0.14248100103196 28.085 > 45 46 Si 0.34203730268078 0.00000000000000 0.64248100103196 28.085 > 46 47 Si 0.00000000000000 0.65796269731922 0.35751899896804 28.085 > 47 48 Si 0.65796269731922 0.65796269731922 0.64248100103196 28.085 > 48 49 Si 0.00000000000000 0.34203730268078 0.64248100103196 28.085 > 49 50 Si 0.65796269731922 0.65796269731922 0.85751899896804 28.085 > 50 51 Si 0.34203730268078 0.00000000000000 0.85751899896804 28.085 > 51 52 Si 0.65796269731922 0.00000000000000 0.35751899896804 28.085 > 52 53 Si 0.34203730268078 0.34203730268078 0.35751899896804 28.085 > 53 54 Si 0.00000000000000 0.34203730268078 0.85751899896804 28.085 > 54 55 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 55 56 K 0.00000000000000 0.66716104950693 0.90850023924858 39.098 > 56 57 K 0.66716104950693 0.66716104950693 0.40850023924858 39.098 > 57 58 K 0.33283895049307 0.00000000000000 0.40850023924858 39.098 > 58 59 K 0.66716104950693 0.00000000000000 0.90850023924858 39.098 > 59 60 K 0.33283895049307 0.33283895049307 0.90850023924858 39.098 > 60 61 K 0.00000000000000 0.66716104950693 0.59149976075142 39.098 > 61 62 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 62 63 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 > 63 64 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 > 64 65 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 > 65 66 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 > 66 67 K 0.33283895049307 0.33283895049307 0.59149976075142 39.098 > 67 68 K 0.00000000000000 0.33283895049307 0.09149976075142 39.098 > 68 69 K 0.33283895049307 0.00000000000000 0.09149976075142 39.098 > 69 70 K 0.66716104950693 0.00000000000000 0.59149976075142 39.098 > 70 71 K 0.00000000000000 0.33283895049307 0.40850023924858 39.098 > 71 72 K 0.66716104950693 0.66716104950693 0.09149976075142 39.098 > 72 73 Er 0.00000000000000 0.00000000000000 0.25000000000000 167.259 > 73 74 Er 0.33333333333333 0.66666666666667 0.00000000000000 167.259 > 74 75 Er 0.66666666666667 0.33333333333333 0.50000000000000 167.259 > 75 76 Er 0.66666666666667 0.33333333333333 0.00000000000000 167.259 > 76 77 Er 0.33333333333333 0.66666666666667 0.50000000000000 167.259 > 77 78 Er 0.00000000000000 0.00000000000000 0.75000000000000 167.259 > 78 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8086044 0.0000000 0.0000000 0.0000000 2.8086044 0.0000000 0.0000000 0.0000000 2.8076699 -------------------------- Born effective charges -------------------------- 1 O -1.2417936 0.0545120 -0.0000000 0.0545120 -1.3047387 0.0000000 -0.0000000 -0.0000000 -2.9917374 2 O -1.2417936 -0.0545120 -0.0000000 -0.0545120 -1.3047387 0.0000000 -0.0000000 -0.0000000 -2.9917374 3 O -1.3362113 -0.0000000 -0.0000000 0.0000000 -1.2103211 0.0000000 -0.0000000 -0.0000000 -2.9917374 4 O -1.3362113 -0.0000000 -0.0000000 0.0000000 -1.2103211 0.0000000 -0.0000000 -0.0000000 -2.9917374 5 O -1.2417936 -0.0545120 -0.0000000 -0.0545120 -1.3047387 0.0000000 -0.0000000 -0.0000000 -2.9917374 6 O -1.2417936 0.0545120 -0.0000000 0.0545120 -1.3047387 0.0000000 -0.0000000 -0.0000000 -2.9917374 7 O -1.6404859 -0.5971938 0.2432551 -0.5971938 -2.3300658 0.4213302 0.2371917 0.4108281 -1.6889777 8 O -1.6404859 0.5971938 0.2432551 0.5971938 -2.3300658 -0.4213302 0.2371917 -0.4108281 -1.6889777 9 O -2.6748558 -0.0000000 -0.4865102 0.0000000 -1.2956959 0.0000000 -0.4743834 -0.0000000 -1.6889777 10 O -2.6748558 -0.0000000 0.4865102 0.0000000 -1.2956959 0.0000000 0.4743834 0.0000000 -1.6889777 11 O -1.6404859 0.5971938 -0.2432551 0.5971938 -2.3300658 0.4213302 -0.2371917 0.4108281 -1.6889777 12 O -1.6404859 -0.5971938 -0.2432551 -0.5971938 -2.3300658 -0.4213302 -0.2371917 -0.4108281 -1.6889777 13 O -1.6404859 0.5971938 -0.2432551 0.5971938 -2.3300658 0.4213302 -0.2371917 0.4108281 -1.6889777 14 O -1.6404859 -0.5971938 0.2432551 -0.5971938 -2.3300658 0.4213302 0.2371917 0.4108281 -1.6889777 15 O -2.6748558 -0.0000000 -0.4865102 0.0000000 -1.2956959 0.0000000 -0.4743834 -0.0000000 -1.6889777 16 O -2.6748558 -0.0000000 0.4865102 0.0000000 -1.2956959 0.0000000 0.4743834 0.0000000 -1.6889777 17 O -1.6404859 -0.5971938 -0.2432551 -0.5971938 -2.3300658 -0.4213302 -0.2371917 -0.4108281 -1.6889777 18 O -1.6404859 0.5971938 0.2432551 0.5971938 -2.3300658 -0.4213302 0.2371917 -0.4108281 -1.6889777 19 O -2.6801097 -0.0411054 0.8070111 -0.0938493 -1.4284311 -0.0030134 0.8002985 -0.0348506 -1.8236674 20 O -1.6829137 -0.4818820 -0.4061152 -0.5346260 -2.4256271 -0.6973854 -0.4303308 -0.6756536 -1.8236674 21 O -1.7997879 0.6021034 -0.4008959 0.5493594 -2.3087529 0.7003988 -0.3699678 0.7105042 -1.8236674 22 O -1.7997879 0.6021034 0.4008959 0.5493594 -2.3087529 -0.7003988 0.3699678 -0.7105042 -1.8236674 23 O -2.6801097 0.0411054 -0.8070111 0.0938493 -1.4284311 -0.0030134 -0.8002985 -0.0348506 -1.8236674 24 O -2.6801097 -0.0411054 -0.8070111 -0.0938493 -1.4284311 0.0030134 -0.8002985 0.0348506 -1.8236674 25 O -1.6829137 -0.4818820 0.4061152 -0.5346260 -2.4256271 0.6973854 0.4303308 0.6756536 -1.8236674 26 O -1.6829137 0.4818820 -0.4061152 0.5346260 -2.4256271 0.6973854 -0.4303308 0.6756536 -1.8236674 27 O -1.7997879 -0.6021034 -0.4008959 -0.5493594 -2.3087529 -0.7003988 -0.3699678 -0.7105042 -1.8236674 28 O -1.7997879 -0.6021034 0.4008959 -0.5493594 -2.3087529 0.7003988 0.3699678 0.7105042 -1.8236674 29 O -1.6829137 0.4818820 0.4061152 0.5346260 -2.4256271 -0.6973854 0.4303308 -0.6756536 -1.8236674 30 O -2.6801097 0.0411054 0.8070111 0.0938493 -1.4284311 0.0030134 0.8002985 0.0348506 -1.8236674 31 O -2.6801097 -0.0411054 0.8070111 -0.0938493 -1.4284311 -0.0030134 0.8002985 -0.0348506 -1.8236674 32 O -1.6829137 -0.4818820 -0.4061152 -0.5346260 -2.4256271 -0.6973854 -0.4303308 -0.6756536 -1.8236674 33 O -1.7997879 0.6021034 -0.4008959 0.5493594 -2.3087529 0.7003988 -0.3699678 0.7105042 -1.8236674 34 O -1.7997879 0.6021034 0.4008959 0.5493594 -2.3087529 -0.7003988 0.3699678 -0.7105042 -1.8236674 35 O -2.6801097 0.0411054 -0.8070111 0.0938493 -1.4284311 -0.0030134 -0.8002985 -0.0348506 -1.8236674 36 O -2.6801097 -0.0411054 -0.8070111 -0.0938493 -1.4284311 0.0030134 -0.8002985 0.0348506 -1.8236674 37 O -2.6801097 0.0411054 0.8070111 0.0938493 -1.4284311 0.0030134 0.8002985 0.0348506 -1.8236674 38 O -1.6829137 0.4818820 0.4061152 0.5346260 -2.4256271 -0.6973854 0.4303308 -0.6756536 -1.8236674 39 O -1.7997879 -0.6021034 0.4008959 -0.5493594 -2.3087529 0.7003988 0.3699678 0.7105042 -1.8236674 40 O -1.7997879 -0.6021034 -0.4008959 -0.5493594 -2.3087529 -0.7003988 -0.3699678 -0.7105042 -1.8236674 41 O -1.6829137 0.4818820 -0.4061152 0.5346260 -2.4256271 0.6973854 -0.4303308 0.6756536 -1.8236674 42 O -1.6829137 -0.4818820 0.4061152 -0.5346260 -2.4256271 0.6973854 0.4303308 0.6756536 -1.8236674 43 Si 3.0188382 -0.0211489 -0.1736940 -0.0211489 2.9944176 -0.3008468 -0.1377172 -0.2385332 3.1450829 44 Si 3.0188382 0.0211489 -0.1736940 0.0211489 2.9944176 0.3008468 -0.1377172 0.2385332 3.1450829 45 Si 2.9822072 -0.0000000 0.3473880 0.0000000 3.0310485 0.0000000 0.2754344 0.0000000 3.1450829 46 Si 2.9822072 -0.0000000 -0.3473880 0.0000000 3.0310485 0.0000000 -0.2754344 -0.0000000 3.1450829 47 Si 3.0188382 0.0211489 0.1736940 0.0211489 2.9944176 -0.3008468 0.1377172 -0.2385332 3.1450829 48 Si 3.0188382 -0.0211489 0.1736940 -0.0211489 2.9944176 0.3008468 0.1377172 0.2385332 3.1450829 49 Si 3.0188382 0.0211489 0.1736940 0.0211489 2.9944176 -0.3008468 0.1377172 -0.2385332 3.1450829 50 Si 3.0188382 -0.0211489 -0.1736940 -0.0211489 2.9944176 -0.3008468 -0.1377172 -0.2385332 3.1450829 51 Si 2.9822072 -0.0000000 0.3473880 0.0000000 3.0310485 0.0000000 0.2754344 0.0000000 3.1450829 52 Si 2.9822072 -0.0000000 -0.3473880 0.0000000 3.0310485 0.0000000 -0.2754344 -0.0000000 3.1450829 53 Si 3.0188382 -0.0211489 0.1736940 -0.0211489 2.9944176 0.3008468 0.1377172 0.2385332 3.1450829 54 Si 3.0188382 0.0211489 -0.1736940 0.0211489 2.9944176 0.3008468 -0.1377172 0.2385332 3.1450829 55 K 1.0873329 -0.0000000 -0.0000000 0.0000000 1.0873329 0.0000000 -0.0000000 -0.0000000 1.4526351 56 K 1.2791311 0.0433823 0.0431007 0.0433823 1.2290375 -0.0746525 0.0444713 -0.0770266 1.0148102 57 K 1.2791311 -0.0433823 -0.0431007 -0.0433823 1.2290375 -0.0746525 -0.0444713 -0.0770266 1.0148102 58 K 1.2039908 -0.0000000 0.0862013 0.0000000 1.3041778 0.0000000 0.0889426 0.0000000 1.0148102 59 K 1.2039908 -0.0000000 -0.0862013 0.0000000 1.3041778 0.0000000 -0.0889426 -0.0000000 1.0148102 60 K 1.2791311 -0.0433823 0.0431007 -0.0433823 1.2290375 0.0746525 0.0444713 0.0770266 1.0148102 61 K 1.2791311 0.0433823 -0.0431007 0.0433823 1.2290375 0.0746525 -0.0444713 0.0770266 1.0148102 62 K 1.0873329 -0.0000000 -0.0000000 0.0000000 1.0873329 0.0000000 -0.0000000 -0.0000000 1.4526351 63 K 1.0950204 0.0126165 -0.0000000 -0.0126165 1.0950204 0.0000000 -0.0000000 -0.0000000 1.3423852 64 K 1.0950204 0.0126165 -0.0000000 -0.0126165 1.0950204 0.0000000 -0.0000000 -0.0000000 1.3423852 65 K 1.0950204 -0.0126165 -0.0000000 0.0126165 1.0950204 0.0000000 -0.0000000 -0.0000000 1.3423852 66 K 1.0950204 -0.0126165 -0.0000000 0.0126165 1.0950204 0.0000000 -0.0000000 -0.0000000 1.3423852 67 K 1.2791311 -0.0433823 -0.0431007 -0.0433823 1.2290375 -0.0746525 -0.0444713 -0.0770266 1.0148102 68 K 1.2791311 0.0433823 0.0431007 0.0433823 1.2290375 -0.0746525 0.0444713 -0.0770266 1.0148102 69 K 1.2039908 -0.0000000 -0.0862013 0.0000000 1.3041778 0.0000000 -0.0889426 -0.0000000 1.0148102 70 K 1.2039908 -0.0000000 0.0862013 0.0000000 1.3041778 0.0000000 0.0889426 0.0000000 1.0148102 71 K 1.2791311 0.0433823 -0.0431007 0.0433823 1.2290375 0.0746525 -0.0444713 0.0770266 1.0148102 72 K 1.2791311 -0.0433823 0.0431007 -0.0433823 1.2290375 0.0746525 0.0444713 0.0770266 1.0148102 73 Er 3.3908142 -0.0000000 -0.0000000 0.0000000 3.3908142 0.0000000 -0.0000000 -0.0000000 4.0896181 74 Er 4.0751186 0.0000000 -0.0000000 0.0000000 4.0751186 0.0000000 -0.0000000 -0.0000000 3.9033526 75 Er 4.0751186 0.0000000 -0.0000000 0.0000000 4.0751186 0.0000000 -0.0000000 -0.0000000 3.9033526 76 Er 4.0751186 0.0000000 -0.0000000 0.0000000 4.0751186 0.0000000 -0.0000000 -0.0000000 3.9033526 77 Er 4.0751186 0.0000000 -0.0000000 0.0000000 4.0751186 0.0000000 -0.0000000 -0.0000000 3.9033526 78 Er 3.3908142 -0.0000000 -0.0000000 0.0000000 3.3908142 0.0000000 -0.0000000 -0.0000000 4.0896181 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 7, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 43, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 56, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 63, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 74, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 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: -0.00000000 (yxy) -0.00000000 (xyy) -0.00000000 (xyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:11:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:11:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mcm (193) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.820395411133909 0.000000000000000 0.000000000000000 b -4.910197705566954 8.504711901250092 0.000000000000000 c 0.000000000000000 0.000000000000000 14.306222800000000 Atomic positions (fractional): 1 O 0.00000000000000 0.58911176097458 0.25000000000000 15.999 2 O 0.58911176097458 0.58911176097458 0.75000000000000 15.999 3 O 0.41088823902542 0.00000000000000 0.75000000000000 15.999 4 O 0.58911176097458 0.00000000000000 0.25000000000000 15.999 5 O 0.41088823902542 0.41088823902542 0.25000000000000 15.999 6 O 0.00000000000000 0.41088823902542 0.75000000000000 15.999 7 O 0.17613666099969 0.17613666099969 0.14908520688466 15.999 8 O 0.00000000000000 0.82386333900031 0.14908520688466 15.999 9 O 0.82386333900031 0.00000000000000 0.14908520688466 15.999 10 O 0.17613666099969 0.00000000000000 0.64908520688466 15.999 11 O 0.00000000000000 0.82386333900031 0.35091479311534 15.999 12 O 0.82386333900031 0.82386333900031 0.64908520688466 15.999 13 O 0.00000000000000 0.17613666099969 0.64908520688466 15.999 14 O 0.82386333900031 0.82386333900031 0.85091479311534 15.999 15 O 0.17613666099969 0.00000000000000 0.85091479311534 15.999 16 O 0.82386333900031 0.00000000000000 0.35091479311534 15.999 17 O 0.17613666099969 0.17613666099969 0.35091479311534 15.999 18 O 0.00000000000000 0.17613666099969 0.85091479311534 15.999 19 O 0.15675501962264 0.67791515887798 0.09054909193003 15.999 20 O 0.52116013925535 0.84324498037736 0.09054909193003 15.999 21 O 0.32208484112202 0.47883986074465 0.09054909193003 15.999 22 O 0.67791515887798 0.52116013925535 0.59054909193003 15.999 23 O 0.47883986074465 0.32208484112202 0.40945090806997 15.999 24 O 0.84324498037736 0.32208484112202 0.59054909193003 15.999 25 O 0.47883986074465 0.15675501962264 0.59054909193003 15.999 26 O 0.32208484112202 0.84324498037736 0.90945090806997 15.999 27 O 0.15675501962264 0.47883986074465 0.90945090806997 15.999 28 O 0.84324498037736 0.52116013925535 0.40945090806997 15.999 29 O 0.67791515887798 0.15675501962264 0.40945090806997 15.999 30 O 0.52116013925535 0.67791515887798 0.90945090806997 15.999 31 O 0.84324498037736 0.32208484112202 0.90945090806997 15.999 32 O 0.47883986074465 0.15675501962264 0.90945090806997 15.999 33 O 0.67791515887798 0.52116013925535 0.90945090806997 15.999 34 O 0.32208484112202 0.47883986074465 0.40945090806997 15.999 35 O 0.52116013925535 0.67791515887798 0.59054909193003 15.999 36 O 0.15675501962264 0.67791515887798 0.40945090806997 15.999 37 O 0.47883986074465 0.32208484112202 0.09054909193003 15.999 38 O 0.32208484112202 0.84324498037736 0.59054909193003 15.999 39 O 0.15675501962264 0.47883986074465 0.59054909193003 15.999 40 O 0.84324498037736 0.52116013925535 0.09054909193003 15.999 41 O 0.67791515887798 0.15675501962264 0.09054909193003 15.999 42 O 0.52116013925535 0.84324498037736 0.40945090806997 15.999 43 Si 0.34203730268078 0.34203730268078 0.14248100103196 28.085 44 Si 0.00000000000000 0.65796269731922 0.14248100103196 28.085 45 Si 0.65796269731922 0.00000000000000 0.14248100103196 28.085 46 Si 0.34203730268078 0.00000000000000 0.64248100103196 28.085 47 Si 0.00000000000000 0.65796269731922 0.35751899896804 28.085 48 Si 0.65796269731922 0.65796269731922 0.64248100103196 28.085 49 Si 0.00000000000000 0.34203730268078 0.64248100103196 28.085 50 Si 0.65796269731922 0.65796269731922 0.85751899896804 28.085 51 Si 0.34203730268078 0.00000000000000 0.85751899896804 28.085 52 Si 0.65796269731922 0.00000000000000 0.35751899896804 28.085 53 Si 0.34203730268078 0.34203730268078 0.35751899896804 28.085 54 Si 0.00000000000000 0.34203730268078 0.85751899896804 28.085 55 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 56 K 0.00000000000000 0.66716104950693 0.90850023924858 39.098 57 K 0.66716104950693 0.66716104950693 0.40850023924858 39.098 58 K 0.33283895049307 0.00000000000000 0.40850023924858 39.098 59 K 0.66716104950693 0.00000000000000 0.90850023924858 39.098 60 K 0.33283895049307 0.33283895049307 0.90850023924858 39.098 61 K 0.00000000000000 0.66716104950693 0.59149976075142 39.098 62 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 63 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 64 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 65 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 66 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 67 K 0.33283895049307 0.33283895049307 0.59149976075142 39.098 68 K 0.00000000000000 0.33283895049307 0.09149976075142 39.098 69 K 0.33283895049307 0.00000000000000 0.09149976075142 39.098 70 K 0.66716104950693 0.00000000000000 0.59149976075142 39.098 71 K 0.00000000000000 0.33283895049307 0.40850023924858 39.098 72 K 0.66716104950693 0.66716104950693 0.09149976075142 39.098 73 Er 0.00000000000000 0.00000000000000 0.25000000000000 167.259 74 Er 0.33333333333333 0.66666666666667 0.00000000000000 167.259 75 Er 0.66666666666667 0.33333333333333 0.50000000000000 167.259 76 Er 0.66666666666667 0.33333333333333 0.00000000000000 167.259 77 Er 0.33333333333333 0.66666666666667 0.50000000000000 167.259 78 Er 0.00000000000000 0.00000000000000 0.75000000000000 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.820395411133909 0.000000000000000 0.000000000000000 b -4.910197705566954 8.504711901250092 0.000000000000000 c 0.000000000000000 0.000000000000000 14.306222800000000 Atomic positions (fractional): 1 O 0.00000000000000 0.58911176097458 0.25000000000000 15.999 > 1 2 O 0.58911176097458 0.58911176097458 0.75000000000000 15.999 > 2 3 O 0.41088823902542 0.00000000000000 0.75000000000000 15.999 > 3 4 O 0.58911176097458 0.00000000000000 0.25000000000000 15.999 > 4 5 O 0.41088823902542 0.41088823902542 0.25000000000000 15.999 > 5 6 O 0.00000000000000 0.41088823902542 0.75000000000000 15.999 > 6 7 O 0.17613666099969 0.17613666099969 0.14908520688466 15.999 > 7 8 O 0.00000000000000 0.82386333900031 0.14908520688466 15.999 > 8 9 O 0.82386333900031 0.00000000000000 0.14908520688466 15.999 > 9 10 O 0.17613666099969 0.00000000000000 0.64908520688466 15.999 > 10 11 O 0.00000000000000 0.82386333900031 0.35091479311534 15.999 > 11 12 O 0.82386333900031 0.82386333900031 0.64908520688466 15.999 > 12 13 O 0.00000000000000 0.17613666099969 0.64908520688466 15.999 > 13 14 O 0.82386333900031 0.82386333900031 0.85091479311534 15.999 > 14 15 O 0.17613666099969 0.00000000000000 0.85091479311534 15.999 > 15 16 O 0.82386333900031 0.00000000000000 0.35091479311534 15.999 > 16 17 O 0.17613666099969 0.17613666099969 0.35091479311534 15.999 > 17 18 O 0.00000000000000 0.17613666099969 0.85091479311534 15.999 > 18 19 O 0.15675501962264 0.67791515887798 0.09054909193003 15.999 > 19 20 O 0.52116013925535 0.84324498037736 0.09054909193003 15.999 > 20 21 O 0.32208484112202 0.47883986074465 0.09054909193003 15.999 > 21 22 O 0.67791515887798 0.52116013925535 0.59054909193003 15.999 > 22 23 O 0.47883986074465 0.32208484112202 0.40945090806997 15.999 > 23 24 O 0.84324498037736 0.32208484112202 0.59054909193003 15.999 > 24 25 O 0.47883986074465 0.15675501962264 0.59054909193003 15.999 > 25 26 O 0.32208484112202 0.84324498037736 0.90945090806997 15.999 > 26 27 O 0.15675501962264 0.47883986074465 0.90945090806997 15.999 > 27 28 O 0.84324498037736 0.52116013925535 0.40945090806997 15.999 > 28 29 O 0.67791515887798 0.15675501962264 0.40945090806997 15.999 > 29 30 O 0.52116013925535 0.67791515887798 0.90945090806997 15.999 > 30 31 O 0.84324498037736 0.32208484112202 0.90945090806997 15.999 > 31 32 O 0.47883986074465 0.15675501962264 0.90945090806997 15.999 > 32 33 O 0.67791515887798 0.52116013925535 0.90945090806997 15.999 > 33 34 O 0.32208484112202 0.47883986074465 0.40945090806997 15.999 > 34 35 O 0.52116013925535 0.67791515887798 0.59054909193003 15.999 > 35 36 O 0.15675501962264 0.67791515887798 0.40945090806997 15.999 > 36 37 O 0.47883986074465 0.32208484112202 0.09054909193003 15.999 > 37 38 O 0.32208484112202 0.84324498037736 0.59054909193003 15.999 > 38 39 O 0.15675501962264 0.47883986074465 0.59054909193003 15.999 > 39 40 O 0.84324498037736 0.52116013925535 0.09054909193003 15.999 > 40 41 O 0.67791515887798 0.15675501962264 0.09054909193003 15.999 > 41 42 O 0.52116013925535 0.84324498037736 0.40945090806997 15.999 > 42 43 Si 0.34203730268078 0.34203730268078 0.14248100103196 28.085 > 43 44 Si 0.00000000000000 0.65796269731922 0.14248100103196 28.085 > 44 45 Si 0.65796269731922 0.00000000000000 0.14248100103196 28.085 > 45 46 Si 0.34203730268078 0.00000000000000 0.64248100103196 28.085 > 46 47 Si 0.00000000000000 0.65796269731922 0.35751899896804 28.085 > 47 48 Si 0.65796269731922 0.65796269731922 0.64248100103196 28.085 > 48 49 Si 0.00000000000000 0.34203730268078 0.64248100103196 28.085 > 49 50 Si 0.65796269731922 0.65796269731922 0.85751899896804 28.085 > 50 51 Si 0.34203730268078 0.00000000000000 0.85751899896804 28.085 > 51 52 Si 0.65796269731922 0.00000000000000 0.35751899896804 28.085 > 52 53 Si 0.34203730268078 0.34203730268078 0.35751899896804 28.085 > 53 54 Si 0.00000000000000 0.34203730268078 0.85751899896804 28.085 > 54 55 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 55 56 K 0.00000000000000 0.66716104950693 0.90850023924858 39.098 > 56 57 K 0.66716104950693 0.66716104950693 0.40850023924858 39.098 > 57 58 K 0.33283895049307 0.00000000000000 0.40850023924858 39.098 > 58 59 K 0.66716104950693 0.00000000000000 0.90850023924858 39.098 > 59 60 K 0.33283895049307 0.33283895049307 0.90850023924858 39.098 > 60 61 K 0.00000000000000 0.66716104950693 0.59149976075142 39.098 > 61 62 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 62 63 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 > 63 64 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 > 64 65 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 > 65 66 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 > 66 67 K 0.33283895049307 0.33283895049307 0.59149976075142 39.098 > 67 68 K 0.00000000000000 0.33283895049307 0.09149976075142 39.098 > 68 69 K 0.33283895049307 0.00000000000000 0.09149976075142 39.098 > 69 70 K 0.66716104950693 0.00000000000000 0.59149976075142 39.098 > 70 71 K 0.00000000000000 0.33283895049307 0.40850023924858 39.098 > 71 72 K 0.66716104950693 0.66716104950693 0.09149976075142 39.098 > 72 73 Er 0.00000000000000 0.00000000000000 0.25000000000000 167.259 > 73 74 Er 0.33333333333333 0.66666666666667 0.00000000000000 167.259 > 74 75 Er 0.66666666666667 0.33333333333333 0.50000000000000 167.259 > 75 76 Er 0.66666666666667 0.33333333333333 0.00000000000000 167.259 > 76 77 Er 0.33333333333333 0.66666666666667 0.50000000000000 167.259 > 77 78 Er 0.00000000000000 0.00000000000000 0.75000000000000 167.259 > 78 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.8086044 0.0000000 0.0000000 0.0000000 2.8086044 0.0000000 0.0000000 0.0000000 2.8076699 -------------------------- Born effective charges -------------------------- 1 O -1.2417936 0.0545120 -0.0000000 0.0545120 -1.3047387 0.0000000 -0.0000000 -0.0000000 -2.9917374 2 O -1.2417936 -0.0545120 -0.0000000 -0.0545120 -1.3047387 0.0000000 -0.0000000 -0.0000000 -2.9917374 3 O -1.3362113 -0.0000000 -0.0000000 0.0000000 -1.2103211 0.0000000 -0.0000000 -0.0000000 -2.9917374 4 O -1.3362113 -0.0000000 -0.0000000 0.0000000 -1.2103211 0.0000000 -0.0000000 -0.0000000 -2.9917374 5 O -1.2417936 -0.0545120 -0.0000000 -0.0545120 -1.3047387 0.0000000 -0.0000000 -0.0000000 -2.9917374 6 O -1.2417936 0.0545120 -0.0000000 0.0545120 -1.3047387 0.0000000 -0.0000000 -0.0000000 -2.9917374 7 O -1.6404859 -0.5971938 0.2432551 -0.5971938 -2.3300658 0.4213302 0.2371917 0.4108281 -1.6889777 8 O -1.6404859 0.5971938 0.2432551 0.5971938 -2.3300658 -0.4213302 0.2371917 -0.4108281 -1.6889777 9 O -2.6748558 -0.0000000 -0.4865102 0.0000000 -1.2956959 0.0000000 -0.4743834 -0.0000000 -1.6889777 10 O -2.6748558 -0.0000000 0.4865102 0.0000000 -1.2956959 0.0000000 0.4743834 0.0000000 -1.6889777 11 O -1.6404859 0.5971938 -0.2432551 0.5971938 -2.3300658 0.4213302 -0.2371917 0.4108281 -1.6889777 12 O -1.6404859 -0.5971938 -0.2432551 -0.5971938 -2.3300658 -0.4213302 -0.2371917 -0.4108281 -1.6889777 13 O -1.6404859 0.5971938 -0.2432551 0.5971938 -2.3300658 0.4213302 -0.2371917 0.4108281 -1.6889777 14 O -1.6404859 -0.5971938 0.2432551 -0.5971938 -2.3300658 0.4213302 0.2371917 0.4108281 -1.6889777 15 O -2.6748558 -0.0000000 -0.4865102 0.0000000 -1.2956959 0.0000000 -0.4743834 -0.0000000 -1.6889777 16 O -2.6748558 -0.0000000 0.4865102 0.0000000 -1.2956959 0.0000000 0.4743834 0.0000000 -1.6889777 17 O -1.6404859 -0.5971938 -0.2432551 -0.5971938 -2.3300658 -0.4213302 -0.2371917 -0.4108281 -1.6889777 18 O -1.6404859 0.5971938 0.2432551 0.5971938 -2.3300658 -0.4213302 0.2371917 -0.4108281 -1.6889777 19 O -2.6801097 -0.0411054 0.8070111 -0.0938493 -1.4284311 -0.0030134 0.8002985 -0.0348506 -1.8236674 20 O -1.6829137 -0.4818820 -0.4061152 -0.5346260 -2.4256271 -0.6973854 -0.4303308 -0.6756536 -1.8236674 21 O -1.7997879 0.6021034 -0.4008959 0.5493594 -2.3087529 0.7003988 -0.3699678 0.7105042 -1.8236674 22 O -1.7997879 0.6021034 0.4008959 0.5493594 -2.3087529 -0.7003988 0.3699678 -0.7105042 -1.8236674 23 O -2.6801097 0.0411054 -0.8070111 0.0938493 -1.4284311 -0.0030134 -0.8002985 -0.0348506 -1.8236674 24 O -2.6801097 -0.0411054 -0.8070111 -0.0938493 -1.4284311 0.0030134 -0.8002985 0.0348506 -1.8236674 25 O -1.6829137 -0.4818820 0.4061152 -0.5346260 -2.4256271 0.6973854 0.4303308 0.6756536 -1.8236674 26 O -1.6829137 0.4818820 -0.4061152 0.5346260 -2.4256271 0.6973854 -0.4303308 0.6756536 -1.8236674 27 O -1.7997879 -0.6021034 -0.4008959 -0.5493594 -2.3087529 -0.7003988 -0.3699678 -0.7105042 -1.8236674 28 O -1.7997879 -0.6021034 0.4008959 -0.5493594 -2.3087529 0.7003988 0.3699678 0.7105042 -1.8236674 29 O -1.6829137 0.4818820 0.4061152 0.5346260 -2.4256271 -0.6973854 0.4303308 -0.6756536 -1.8236674 30 O -2.6801097 0.0411054 0.8070111 0.0938493 -1.4284311 0.0030134 0.8002985 0.0348506 -1.8236674 31 O -2.6801097 -0.0411054 0.8070111 -0.0938493 -1.4284311 -0.0030134 0.8002985 -0.0348506 -1.8236674 32 O -1.6829137 -0.4818820 -0.4061152 -0.5346260 -2.4256271 -0.6973854 -0.4303308 -0.6756536 -1.8236674 33 O -1.7997879 0.6021034 -0.4008959 0.5493594 -2.3087529 0.7003988 -0.3699678 0.7105042 -1.8236674 34 O -1.7997879 0.6021034 0.4008959 0.5493594 -2.3087529 -0.7003988 0.3699678 -0.7105042 -1.8236674 35 O -2.6801097 0.0411054 -0.8070111 0.0938493 -1.4284311 -0.0030134 -0.8002985 -0.0348506 -1.8236674 36 O -2.6801097 -0.0411054 -0.8070111 -0.0938493 -1.4284311 0.0030134 -0.8002985 0.0348506 -1.8236674 37 O -2.6801097 0.0411054 0.8070111 0.0938493 -1.4284311 0.0030134 0.8002985 0.0348506 -1.8236674 38 O -1.6829137 0.4818820 0.4061152 0.5346260 -2.4256271 -0.6973854 0.4303308 -0.6756536 -1.8236674 39 O -1.7997879 -0.6021034 0.4008959 -0.5493594 -2.3087529 0.7003988 0.3699678 0.7105042 -1.8236674 40 O -1.7997879 -0.6021034 -0.4008959 -0.5493594 -2.3087529 -0.7003988 -0.3699678 -0.7105042 -1.8236674 41 O -1.6829137 0.4818820 -0.4061152 0.5346260 -2.4256271 0.6973854 -0.4303308 0.6756536 -1.8236674 42 O -1.6829137 -0.4818820 0.4061152 -0.5346260 -2.4256271 0.6973854 0.4303308 0.6756536 -1.8236674 43 Si 3.0188382 -0.0211489 -0.1736940 -0.0211489 2.9944176 -0.3008468 -0.1377172 -0.2385332 3.1450829 44 Si 3.0188382 0.0211489 -0.1736940 0.0211489 2.9944176 0.3008468 -0.1377172 0.2385332 3.1450829 45 Si 2.9822072 -0.0000000 0.3473880 0.0000000 3.0310485 0.0000000 0.2754344 0.0000000 3.1450829 46 Si 2.9822072 -0.0000000 -0.3473880 0.0000000 3.0310485 0.0000000 -0.2754344 -0.0000000 3.1450829 47 Si 3.0188382 0.0211489 0.1736940 0.0211489 2.9944176 -0.3008468 0.1377172 -0.2385332 3.1450829 48 Si 3.0188382 -0.0211489 0.1736940 -0.0211489 2.9944176 0.3008468 0.1377172 0.2385332 3.1450829 49 Si 3.0188382 0.0211489 0.1736940 0.0211489 2.9944176 -0.3008468 0.1377172 -0.2385332 3.1450829 50 Si 3.0188382 -0.0211489 -0.1736940 -0.0211489 2.9944176 -0.3008468 -0.1377172 -0.2385332 3.1450829 51 Si 2.9822072 -0.0000000 0.3473880 0.0000000 3.0310485 0.0000000 0.2754344 0.0000000 3.1450829 52 Si 2.9822072 -0.0000000 -0.3473880 0.0000000 3.0310485 0.0000000 -0.2754344 -0.0000000 3.1450829 53 Si 3.0188382 -0.0211489 0.1736940 -0.0211489 2.9944176 0.3008468 0.1377172 0.2385332 3.1450829 54 Si 3.0188382 0.0211489 -0.1736940 0.0211489 2.9944176 0.3008468 -0.1377172 0.2385332 3.1450829 55 K 1.0873329 -0.0000000 -0.0000000 0.0000000 1.0873329 0.0000000 -0.0000000 -0.0000000 1.4526351 56 K 1.2791311 0.0433823 0.0431007 0.0433823 1.2290375 -0.0746525 0.0444713 -0.0770266 1.0148102 57 K 1.2791311 -0.0433823 -0.0431007 -0.0433823 1.2290375 -0.0746525 -0.0444713 -0.0770266 1.0148102 58 K 1.2039908 -0.0000000 0.0862013 0.0000000 1.3041778 0.0000000 0.0889426 0.0000000 1.0148102 59 K 1.2039908 -0.0000000 -0.0862013 0.0000000 1.3041778 0.0000000 -0.0889426 -0.0000000 1.0148102 60 K 1.2791311 -0.0433823 0.0431007 -0.0433823 1.2290375 0.0746525 0.0444713 0.0770266 1.0148102 61 K 1.2791311 0.0433823 -0.0431007 0.0433823 1.2290375 0.0746525 -0.0444713 0.0770266 1.0148102 62 K 1.0873329 -0.0000000 -0.0000000 0.0000000 1.0873329 0.0000000 -0.0000000 -0.0000000 1.4526351 63 K 1.0950204 0.0126165 -0.0000000 -0.0126165 1.0950204 0.0000000 -0.0000000 -0.0000000 1.3423852 64 K 1.0950204 0.0126165 -0.0000000 -0.0126165 1.0950204 0.0000000 -0.0000000 -0.0000000 1.3423852 65 K 1.0950204 -0.0126165 -0.0000000 0.0126165 1.0950204 0.0000000 -0.0000000 -0.0000000 1.3423852 66 K 1.0950204 -0.0126165 -0.0000000 0.0126165 1.0950204 0.0000000 -0.0000000 -0.0000000 1.3423852 67 K 1.2791311 -0.0433823 -0.0431007 -0.0433823 1.2290375 -0.0746525 -0.0444713 -0.0770266 1.0148102 68 K 1.2791311 0.0433823 0.0431007 0.0433823 1.2290375 -0.0746525 0.0444713 -0.0770266 1.0148102 69 K 1.2039908 -0.0000000 -0.0862013 0.0000000 1.3041778 0.0000000 -0.0889426 -0.0000000 1.0148102 70 K 1.2039908 -0.0000000 0.0862013 0.0000000 1.3041778 0.0000000 0.0889426 0.0000000 1.0148102 71 K 1.2791311 0.0433823 -0.0431007 0.0433823 1.2290375 0.0746525 -0.0444713 0.0770266 1.0148102 72 K 1.2791311 -0.0433823 0.0431007 -0.0433823 1.2290375 0.0746525 0.0444713 0.0770266 1.0148102 73 Er 3.3908142 -0.0000000 -0.0000000 0.0000000 3.3908142 0.0000000 -0.0000000 -0.0000000 4.0896181 74 Er 4.0751186 0.0000000 -0.0000000 0.0000000 4.0751186 0.0000000 -0.0000000 -0.0000000 3.9033526 75 Er 4.0751186 0.0000000 -0.0000000 0.0000000 4.0751186 0.0000000 -0.0000000 -0.0000000 3.9033526 76 Er 4.0751186 0.0000000 -0.0000000 0.0000000 4.0751186 0.0000000 -0.0000000 -0.0000000 3.9033526 77 Er 4.0751186 0.0000000 -0.0000000 0.0000000 4.0751186 0.0000000 -0.0000000 -0.0000000 3.9033526 78 Er 3.3908142 -0.0000000 -0.0000000 0.0000000 3.3908142 0.0000000 -0.0000000 -0.0000000 4.0896181 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yxy) -0.00000000 (xyy) -0.00000000 (xyy) Max drift of fc2: 0.00000000 (xy) 0.00000000 (yx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.39, Number of G-points: 299, Lambda: 0.07 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/14) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 14 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.761 ( 0.000 0.000 0.000) 0.000 1.860 ( 0.000 0.000 0.000) 0.000 1.860 ( 0.000 0.000 0.000) 0.000 1.904 ( 0.000 0.000 0.000) 0.000 1.904 ( 0.000 0.000 0.000) 0.000 2.177 ( 0.000 0.000 0.000) 0.000 2.213 ( 0.000 0.000 0.000) 0.000 2.213 ( 0.000 0.000 0.000) 0.000 2.449 ( 0.000 0.000 0.000) 0.000 2.449 ( 0.000 0.000 0.000) 0.000 2.472 ( 0.000 0.000 0.000) 0.000 2.472 ( 0.000 0.000 0.000) 0.000 2.724 ( 0.000 0.000 0.000) 0.000 2.724 ( 0.000 0.000 0.000) 0.000 2.768 ( 0.000 0.000 0.000) 0.000 2.769 ( 0.000 0.000 0.000) 0.000 2.803 ( 0.000 0.000 0.000) 0.000 2.856 ( 0.000 0.000 0.000) 0.000 2.865 ( 0.000 0.000 0.000) 0.000 2.865 ( 0.000 0.000 0.000) 0.000 3.013 ( 0.000 0.000 0.000) 0.000 3.131 ( 0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.190 ( 0.000 0.000 0.000) 0.000 3.190 ( 0.000 0.000 0.000) 0.000 3.204 ( 0.000 0.000 0.000) 0.000 3.204 ( 0.000 0.000 0.000) 0.000 3.275 ( 0.000 0.000 0.000) 0.000 3.275 ( 0.000 0.000 0.000) 0.000 3.353 ( 0.000 0.000 0.000) 0.000 3.353 ( 0.000 0.000 0.000) 0.000 3.424 ( 0.000 0.000 0.000) 0.000 3.438 ( 0.000 0.000 0.000) 0.000 3.438 ( 0.000 0.000 0.000) 0.000 3.445 ( 0.000 0.000 0.000) 0.000 3.456 ( 0.000 0.000 0.000) 0.000 3.456 ( 0.000 0.000 0.000) 0.000 3.494 ( 0.000 0.000 0.000) 0.000 3.550 ( 0.000 0.000 0.000) 0.000 3.564 ( 0.000 0.000 0.000) 0.000 3.600 ( 0.000 0.000 0.000) 0.000 3.600 ( 0.000 0.000 0.000) 0.000 3.672 ( 0.000 0.000 0.000) 0.000 3.672 ( 0.000 0.000 0.000) 0.000 3.673 ( 0.000 0.000 0.000) 0.000 3.673 ( 0.000 0.000 0.000) 0.000 3.847 ( 0.000 0.000 0.000) 0.000 3.866 ( 0.000 0.000 0.000) 0.000 3.939 ( 0.000 0.000 0.000) 0.000 3.939 ( 0.000 0.000 0.000) 0.000 3.974 ( 0.000 0.000 0.000) 0.000 3.974 ( 0.000 0.000 0.000) 0.000 4.046 ( 0.000 0.000 0.000) 0.000 4.072 ( 0.000 0.000 0.000) 0.000 4.255 ( 0.000 0.000 0.000) 0.000 4.316 ( 0.000 0.000 0.000) 0.000 4.316 ( 0.000 0.000 0.000) 0.000 4.321 ( 0.000 0.000 0.000) 0.000 4.321 ( 0.000 0.000 0.000) 0.000 4.353 ( 0.000 0.000 0.000) 0.000 4.353 ( 0.000 0.000 0.000) 0.000 4.363 ( 0.000 0.000 0.000) 0.000 4.395 ( 0.000 0.000 0.000) 0.000 4.402 ( 0.000 0.000 0.000) 0.000 4.402 ( 0.000 0.000 0.000) 0.000 4.463 ( 0.000 0.000 0.000) 0.000 4.746 ( 0.000 0.000 0.000) 0.000 4.766 ( 0.000 0.000 0.000) 0.000 4.766 ( 0.000 0.000 0.000) 0.000 4.811 ( 0.000 0.000 0.000) 0.000 4.954 ( 0.000 0.000 0.000) 0.000 4.991 ( 0.000 0.000 0.000) 0.000 4.991 ( 0.000 0.000 0.000) 0.000 5.030 ( 0.000 0.000 0.000) 0.000 5.030 ( 0.000 0.000 0.000) 0.000 5.048 ( 0.000 0.000 0.000) 0.000 5.089 ( 0.000 0.000 0.000) 0.000 5.147 ( 0.000 0.000 0.000) 0.000 5.147 ( 0.000 0.000 0.000) 0.000 5.267 ( 0.000 0.000 0.000) 0.000 5.267 ( 0.000 0.000 0.000) 0.000 5.376 ( 0.000 0.000 0.000) 0.000 5.423 ( 0.000 0.000 0.000) 0.000 5.423 ( 0.000 0.000 0.000) 0.000 5.474 ( 0.000 0.000 0.000) 0.000 5.474 ( 0.000 0.000 0.000) 0.000 5.686 ( 0.000 0.000 0.000) 0.000 5.686 ( 0.000 0.000 0.000) 0.000 5.692 ( 0.000 0.000 0.000) 0.000 5.692 ( 0.000 0.000 0.000) 0.000 5.731 ( 0.000 0.000 0.000) 0.000 5.761 ( 0.000 0.000 0.000) 0.000 5.904 ( 0.000 0.000 0.000) 0.000 5.904 ( 0.000 0.000 0.000) 0.000 5.930 ( 0.000 0.000 0.000) 0.000 5.943 ( 0.000 0.000 0.000) 0.000 5.943 ( 0.000 0.000 0.000) 0.000 6.014 ( 0.000 0.000 0.000) 0.000 6.035 ( 0.000 0.000 0.000) 0.000 6.035 ( 0.000 0.000 0.000) 0.000 6.070 ( 0.000 0.000 0.000) 0.000 6.101 ( 0.000 0.000 0.000) 0.000 6.197 ( 0.000 0.000 0.000) 0.000 6.197 ( 0.000 0.000 0.000) 0.000 6.240 ( 0.000 0.000 0.000) 0.000 6.296 ( 0.000 0.000 0.000) 0.000 6.456 ( 0.000 0.000 0.000) 0.000 6.456 ( 0.000 0.000 0.000) 0.000 6.515 ( 0.000 0.000 0.000) 0.000 6.717 ( 0.000 0.000 0.000) 0.000 6.717 ( 0.000 0.000 0.000) 0.000 6.743 ( 0.000 0.000 0.000) 0.000 6.743 ( 0.000 0.000 0.000) 0.000 6.797 ( 0.000 0.000 0.000) 0.000 6.797 ( 0.000 0.000 0.000) 0.000 7.463 ( 0.000 0.000 0.000) 0.000 7.463 ( 0.000 0.000 0.000) 0.000 7.782 ( 0.000 0.000 0.000) 0.000 7.799 ( 0.000 0.000 0.000) 0.000 7.799 ( 0.000 0.000 0.000) 0.000 8.008 ( 0.000 0.000 0.000) 0.000 8.314 ( 0.000 0.000 0.000) 0.000 8.314 ( 0.000 0.000 0.000) 0.000 8.493 ( 0.000 0.000 0.000) 0.000 8.524 ( 0.000 0.000 0.000) 0.000 8.653 ( 0.000 0.000 0.000) 0.000 8.653 ( 0.000 0.000 0.000) 0.000 8.867 ( 0.000 0.000 0.000) 0.000 8.867 ( 0.000 0.000 0.000) 0.000 8.905 ( 0.000 0.000 0.000) 0.000 8.930 ( 0.000 0.000 0.000) 0.000 8.930 ( 0.000 0.000 0.000) 0.000 9.244 ( 0.000 0.000 0.000) 0.000 9.314 ( 0.000 0.000 0.000) 0.000 9.314 ( 0.000 0.000 0.000) 0.000 9.327 ( 0.000 0.000 0.000) 0.000 9.327 ( 0.000 0.000 0.000) 0.000 9.390 ( 0.000 0.000 0.000) 0.000 10.189 ( 0.000 0.000 0.000) 0.000 10.353 ( 0.000 0.000 0.000) 0.000 10.364 ( 0.000 0.000 0.000) 0.000 10.364 ( 0.000 0.000 0.000) 0.000 10.581 ( 0.000 0.000 0.000) 0.000 10.581 ( 0.000 0.000 0.000) 0.000 10.594 ( 0.000 0.000 0.000) 0.000 10.617 ( 0.000 0.000 0.000) 0.000 12.493 ( 0.000 0.000 0.000) 0.000 12.493 ( 0.000 0.000 0.000) 0.000 12.513 ( 0.000 0.000 0.000) 0.000 12.513 ( 0.000 0.000 0.000) 0.000 12.696 ( 0.000 0.000 0.000) 0.000 12.696 ( 0.000 0.000 0.000) 0.000 12.728 ( 0.000 0.000 0.000) 0.000 12.808 ( 0.000 0.000 0.000) 0.000 13.048 ( 0.000 0.000 0.000) 0.000 13.349 ( 0.000 0.000 0.000) 0.000 13.356 ( 0.000 0.000 0.000) 0.000 13.356 ( 0.000 0.000 0.000) 0.000 14.075 ( 0.000 0.000 0.000) 0.000 14.080 ( 0.000 0.000 0.000) 0.000 14.080 ( 0.000 0.000 0.000) 0.000 14.084 ( 0.000 0.000 0.000) 0.000 14.132 ( 0.000 0.000 0.000) 0.000 14.132 ( 0.000 0.000 0.000) 0.000 14.372 ( 0.000 0.000 0.000) 0.000 14.372 ( 0.000 0.000 0.000) 0.000 14.411 ( 0.000 0.000 0.000) 0.000 14.730 ( 0.000 0.000 0.000) 0.000 14.730 ( 0.000 0.000 0.000) 0.000 15.023 ( 0.000 0.000 0.000) 0.000 15.023 ( 0.000 0.000 0.000) 0.000 15.080 ( 0.000 0.000 0.000) 0.000 15.080 ( 0.000 0.000 0.000) 0.000 15.135 ( 0.000 0.000 0.000) 0.000 15.250 ( 0.000 0.000 0.000) 0.000 15.280 ( 0.000 0.000 0.000) 0.000 15.280 ( 0.000 0.000 0.000) 0.000 15.288 ( 0.000 0.000 0.000) 0.000 15.371 ( 0.000 0.000 0.000) 0.000 15.526 ( 0.000 0.000 0.000) 0.000 15.526 ( 0.000 0.000 0.000) 0.000 15.533 ( 0.000 0.000 0.000) 0.000 19.783 ( 0.000 0.000 0.000) 0.000 19.783 ( 0.000 0.000 0.000) 0.000 19.927 ( 0.000 0.000 0.000) 0.000 19.946 ( 0.000 0.000 0.000) 0.000 19.946 ( 0.000 0.000 0.000) 0.000 20.086 ( 0.000 0.000 0.000) 0.000 25.349 ( 0.000 0.000 0.000) 0.000 25.349 ( 0.000 0.000 0.000) 0.000 25.491 ( 0.000 0.000 0.000) 0.000 25.491 ( 0.000 0.000 0.000) 0.000 25.491 ( 0.000 0.000 0.000) 0.000 26.360 ( 0.000 0.000 0.000) 0.000 27.168 ( 0.000 0.000 0.000) 0.000 27.168 ( 0.000 0.000 0.000) 0.000 27.199 ( 0.000 0.000 0.000) 0.000 27.199 ( 0.000 0.000 0.000) 0.000 27.372 ( 0.000 0.000 0.000) 0.000 27.372 ( 0.000 0.000 0.000) 0.000 27.402 ( 0.000 0.000 0.000) 0.000 27.402 ( 0.000 0.000 0.000) 0.000 27.408 ( 0.000 0.000 0.000) 0.000 27.408 ( 0.000 0.000 0.000) 0.000 27.450 ( 0.000 0.000 0.000) 0.000 27.450 ( 0.000 0.000 0.000) 0.000 27.554 ( 0.000 0.000 0.000) 0.000 27.630 ( 0.000 0.000 0.000) 0.000 27.630 ( 0.000 0.000 0.000) 0.000 27.671 ( 0.000 0.000 0.000) 0.000 27.718 ( 0.000 0.000 0.000) 0.000 27.718 ( 0.000 0.000 0.000) 0.000 27.731 ( 0.000 0.000 0.000) 0.000 27.842 ( 0.000 0.000 0.000) 0.000 27.842 ( 0.000 0.000 0.000) 0.000 27.879 ( 0.000 0.000 0.000) 0.000 27.987 ( 0.000 0.000 0.000) 0.000 27.987 ( 0.000 0.000 0.000) 0.000 28.123 ( 0.000 0.000 0.000) 0.000 28.123 ( 0.000 0.000 0.000) 0.000 28.155 ( 0.000 0.000 0.000) 0.000 28.155 ( 0.000 0.000 0.000) 0.000 28.218 ( 0.000 0.000 0.000) 0.000 28.303 ( 0.000 0.000 0.000) 0.000 28.696 ( 0.000 0.000 0.000) 0.000 29.952 ( 0.000 0.000 0.000) 0.000 30.471 ( 0.000 0.000 0.000) 0.000 30.723 ( 0.000 0.000 0.000) 0.000 31.035 ( 0.000 0.000 0.000) 0.000 31.044 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/14) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 26.858 15.507 0.000) 31.013 0.796 ( 34.603 19.978 0.000) 39.956 1.196 ( 51.376 29.662 0.000) 59.323 1.850 ( 6.654 3.842 0.000) 7.684 1.995 ( 7.428 4.289 0.000) 8.578 1.998 ( 11.328 6.540 0.000) 13.080 2.039 ( 12.641 7.298 0.000) 14.596 2.078 ( 13.581 7.841 0.000) 15.682 2.263 ( 3.008 1.736 0.000) 3.473 2.265 ( 4.157 2.400 0.000) 4.800 2.294 ( 6.974 4.027 0.000) 8.053 2.471 ( 0.391 0.226 0.000) 0.452 2.472 ( 1.866 1.077 0.000) 2.154 2.476 ( 3.021 1.744 0.000) 3.489 2.504 ( 1.429 0.825 0.000) 1.650 2.690 ( -3.418 -1.973 0.000) 3.946 2.725 ( 0.138 0.079 0.000) 0.159 2.758 ( -0.410 -0.237 0.000) 0.474 2.761 ( -0.181 -0.105 0.000) 0.210 2.826 ( -1.489 -0.860 0.000) 1.720 2.877 ( 2.211 1.277 0.000) 2.554 2.879 ( 0.394 0.228 0.000) 0.455 2.918 ( 3.266 1.886 0.000) 3.771 2.943 ( -5.118 -2.955 0.000) 5.910 2.987 ( -9.223 -5.325 0.000) 10.650 3.040 ( -6.795 -3.923 0.000) 7.846 3.048 ( -6.416 -3.704 0.000) 7.409 3.134 ( -4.062 -2.345 0.000) 4.690 3.157 ( -4.389 -2.534 0.000) 5.068 3.157 ( -7.104 -4.101 0.000) 8.203 3.171 ( -1.406 -0.812 0.000) 1.623 3.282 ( 0.286 0.165 0.000) 0.330 3.300 ( 3.485 2.012 0.000) 4.024 3.363 ( 5.169 2.984 0.000) 5.968 3.380 ( -0.129 -0.075 0.000) 0.149 3.415 ( 0.667 0.385 0.000) 0.771 3.433 ( -2.692 -1.554 0.000) 3.109 3.454 ( 0.184 0.106 0.000) 0.212 3.456 ( 1.250 0.722 0.000) 1.444 3.457 ( 3.103 1.791 0.000) 3.583 3.468 ( 1.449 0.837 0.000) 1.674 3.490 ( -0.028 -0.016 0.000) 0.033 3.558 ( -1.715 -0.990 0.000) 1.980 3.566 ( -1.470 -0.849 0.000) 1.697 3.634 ( 0.111 0.064 0.000) 0.128 3.643 ( 0.495 0.286 0.000) 0.572 3.688 ( 1.439 0.831 0.000) 1.662 3.690 ( 1.036 0.598 0.000) 1.196 3.695 ( 5.979 3.452 0.000) 6.904 3.756 ( 4.510 2.604 0.000) 5.208 3.866 ( -5.695 -3.288 0.000) 6.576 3.878 ( 1.219 0.704 0.000) 1.407 3.927 ( -0.557 -0.322 0.000) 0.644 3.939 ( -2.991 -1.727 0.000) 3.454 3.974 ( 8.842 5.105 0.000) 10.210 3.996 ( 2.177 1.257 0.000) 2.514 4.075 ( 2.765 1.597 0.000) 3.193 4.139 ( 3.960 2.286 0.000) 4.572 4.154 ( -7.424 -4.286 0.000) 8.573 4.266 ( -0.756 -0.436 0.000) 0.873 4.291 ( -3.343 -1.930 0.000) 3.860 4.305 ( -0.766 -0.442 0.000) 0.884 4.313 ( -1.281 -0.740 0.000) 1.479 4.315 ( -1.824 -1.053 0.000) 2.107 4.352 ( -1.236 -0.714 0.000) 1.427 4.369 ( -1.553 -0.897 0.000) 1.793 4.409 ( 5.950 3.435 0.000) 6.870 4.433 ( -2.271 -1.311 0.000) 2.623 4.527 ( 3.553 2.051 0.000) 4.102 4.567 ( 1.806 1.042 0.000) 2.085 4.636 ( -6.928 -4.000 0.000) 8.000 4.647 ( -5.704 -3.293 0.000) 6.586 4.674 ( -3.381 -1.952 0.000) 3.904 4.813 ( -14.329 -8.273 0.000) 16.546 4.841 ( 2.116 1.222 0.000) 2.443 4.861 ( -7.069 -4.081 0.000) 8.162 4.952 ( -8.604 -4.968 0.000) 9.936 5.001 ( -0.977 -0.564 0.000) 1.128 5.025 ( -0.219 -0.127 0.000) 0.253 5.032 ( -7.032 -4.060 0.000) 8.119 5.109 ( 5.279 3.048 0.000) 6.096 5.137 ( 7.254 4.188 0.000) 8.377 5.157 ( 0.545 0.314 0.000) 0.629 5.230 ( -13.926 -8.040 0.000) 16.080 5.289 ( 1.623 0.937 0.000) 1.874 5.295 ( -5.820 -3.360 0.000) 6.720 5.301 ( -9.635 -5.563 0.000) 11.125 5.360 ( -8.615 -4.974 0.000) 9.948 5.445 ( 7.732 4.464 0.000) 8.929 5.522 ( 3.035 1.752 0.000) 3.504 5.553 ( -10.491 -6.057 0.000) 12.114 5.622 ( -3.338 -1.927 0.000) 3.854 5.639 ( -6.282 -3.627 0.000) 7.254 5.645 ( -3.732 -2.155 0.000) 4.310 5.721 ( 1.713 0.989 0.000) 1.978 5.802 ( 2.202 1.271 0.000) 2.543 5.846 ( -3.615 -2.087 0.000) 4.174 5.929 ( 1.930 1.114 0.000) 2.229 5.940 ( 1.869 1.079 0.000) 2.158 6.010 ( -1.690 -0.976 0.000) 1.952 6.021 ( 2.611 1.507 0.000) 3.015 6.068 ( 2.860 1.651 0.000) 3.302 6.093 ( 1.567 0.905 0.000) 1.809 6.107 ( 1.967 1.136 0.000) 2.272 6.149 ( 1.642 0.948 0.000) 1.896 6.171 ( 5.587 3.226 0.000) 6.451 6.214 ( 1.796 1.037 0.000) 2.074 6.313 ( 3.674 2.121 0.000) 4.242 6.370 ( 5.842 3.373 0.000) 6.746 6.452 ( 2.452 1.416 0.000) 2.831 6.461 ( 0.582 0.336 0.000) 0.673 6.525 ( 0.829 0.479 0.000) 0.957 6.680 ( -4.149 -2.395 0.000) 4.791 6.723 ( -2.220 -1.282 0.000) 2.563 6.750 ( 0.373 0.215 0.000) 0.431 6.751 ( 3.080 1.778 0.000) 3.557 6.797 ( 1.966 1.135 0.000) 2.271 6.897 ( 6.079 3.510 0.000) 7.019 7.050 ( -2.107 -1.217 0.000) 2.433 7.373 ( -5.502 -3.177 0.000) 6.353 7.486 ( 2.129 1.229 0.000) 2.459 7.633 ( -8.619 -4.976 0.000) 9.952 7.763 ( -3.286 -1.897 0.000) 3.795 8.076 ( 4.457 2.573 0.000) 5.147 8.198 ( -6.094 -3.518 0.000) 7.036 8.386 ( -9.293 -5.366 0.000) 10.731 8.409 ( 5.171 2.985 0.000) 5.970 8.515 ( -2.895 -1.671 0.000) 3.343 8.581 ( -4.282 -2.472 0.000) 4.945 8.620 ( -0.076 -0.044 0.000) 0.088 8.893 ( 3.073 1.774 0.000) 3.549 8.906 ( 5.868 3.388 0.000) 6.776 8.918 ( 1.070 0.618 0.000) 1.236 8.978 ( 2.633 1.520 0.000) 3.040 9.004 ( 5.311 3.066 0.000) 6.133 9.252 ( 0.200 0.115 0.000) 0.231 9.277 ( -3.528 -2.037 0.000) 4.074 9.327 ( -0.081 -0.047 0.000) 0.093 9.331 ( -3.572 -2.062 0.000) 4.125 9.344 ( 2.493 1.440 0.000) 2.879 9.357 ( 2.670 1.541 0.000) 3.083 9.392 ( 4.381 2.529 0.000) 5.059 10.118 ( -6.219 -3.590 0.000) 7.181 10.138 ( -10.811 -6.242 0.000) 12.484 10.403 ( -5.488 -3.168 0.000) 6.337 10.468 ( -4.485 -2.589 0.000) 5.178 10.496 ( 2.074 1.198 0.000) 2.395 10.577 ( 6.180 3.568 0.000) 7.136 10.639 ( 1.221 0.705 0.000) 1.410 10.729 ( 6.806 3.930 0.000) 7.859 12.418 ( -5.417 -3.127 0.000) 6.255 12.490 ( -0.242 -0.140 0.000) 0.280 12.522 ( 0.394 0.227 0.000) 0.454 12.529 ( -1.344 -0.776 0.000) 1.551 12.684 ( -0.903 -0.521 0.000) 1.043 12.707 ( -1.623 -0.937 0.000) 1.875 12.709 ( 1.051 0.607 0.000) 1.213 12.832 ( 1.948 1.125 0.000) 2.249 13.046 ( -0.080 -0.046 0.000) 0.092 13.349 ( -0.192 -0.111 0.000) 0.222 13.362 ( 0.517 0.298 0.000) 0.597 13.379 ( 2.034 1.174 0.000) 2.348 14.026 ( -1.719 -0.992 0.000) 1.984 14.077 ( 0.399 0.230 0.000) 0.460 14.094 ( -0.818 -0.472 0.000) 0.945 14.139 ( 1.058 0.611 0.000) 1.222 14.141 ( 1.130 0.653 0.000) 1.305 14.178 ( 4.104 2.370 0.000) 4.739 14.263 ( -3.826 -2.209 0.000) 4.418 14.365 ( -0.273 -0.158 0.000) 0.316 14.479 ( 1.834 1.059 0.000) 2.118 14.707 ( -1.702 -0.983 0.000) 1.966 14.726 ( -0.394 -0.227 0.000) 0.455 14.973 ( -3.869 -2.234 0.000) 4.468 15.031 ( 0.334 0.193 0.000) 0.385 15.055 ( -0.842 -0.486 0.000) 0.972 15.106 ( -1.320 -0.762 0.000) 1.524 15.225 ( 0.815 0.470 0.000) 0.941 15.266 ( 1.179 0.681 0.000) 1.362 15.281 ( 1.571 0.907 0.000) 1.815 15.305 ( 1.172 0.677 0.000) 1.353 15.364 ( 4.187 2.417 0.000) 4.834 15.400 ( 2.579 1.489 0.000) 2.978 15.421 ( -4.263 -2.461 0.000) 4.923 15.554 ( 2.328 1.344 0.000) 2.688 15.616 ( 2.797 1.615 0.000) 3.230 19.703 ( -5.293 -3.056 0.000) 6.112 19.806 ( 1.873 1.081 0.000) 2.162 19.941 ( 0.134 0.077 0.000) 0.155 19.967 ( 1.700 0.981 0.000) 1.963 19.996 ( -1.864 -1.076 0.000) 2.153 20.101 ( 0.699 0.403 0.000) 0.807 25.299 ( -3.260 -1.882 0.000) 3.764 25.359 ( -0.075 -0.043 0.000) 0.086 25.491 ( -0.034 -0.020 0.000) 0.039 25.501 ( 1.700 0.982 0.000) 1.963 25.537 ( 2.903 1.676 0.000) 3.353 26.188 ( -11.485 -6.631 0.000) 13.261 27.158 ( -0.597 -0.345 0.000) 0.690 27.199 ( 1.405 0.811 0.000) 1.623 27.242 ( 3.286 1.897 0.000) 3.794 27.281 ( 2.956 1.706 0.000) 3.413 27.304 ( -4.545 -2.624 0.000) 5.248 27.338 ( -1.705 -0.984 0.000) 1.969 27.350 ( -0.827 -0.477 0.000) 0.955 27.399 ( -3.849 -2.222 0.000) 4.445 27.405 ( 1.084 0.626 0.000) 1.252 27.495 ( 2.239 1.293 0.000) 2.586 27.560 ( 0.441 0.255 0.000) 0.510 27.611 ( 10.659 6.154 0.000) 12.308 27.622 ( 0.533 0.308 0.000) 0.616 27.648 ( -4.778 -2.759 0.000) 5.517 27.725 ( 3.591 2.073 0.000) 4.146 27.741 ( 0.752 0.434 0.000) 0.869 27.741 ( 10.330 5.964 0.000) 11.929 27.742 ( -0.247 -0.142 0.000) 0.285 27.840 ( -0.295 -0.170 0.000) 0.341 27.867 ( 2.678 1.546 0.000) 3.092 27.877 ( 2.968 1.714 0.000) 3.427 27.964 ( 5.194 2.999 0.000) 5.997 28.033 ( 3.591 2.073 0.000) 4.147 28.131 ( 0.751 0.434 0.000) 0.867 28.131 ( 0.752 0.434 0.000) 0.869 28.166 ( 0.881 0.508 0.000) 1.017 28.181 ( 2.542 1.468 0.000) 2.935 28.197 ( -1.523 -0.880 0.000) 1.759 28.291 ( -1.034 -0.597 0.000) 1.194 28.658 ( -3.190 -1.842 0.000) 3.684 29.924 ( -2.225 -1.285 0.000) 2.569 30.374 ( -7.588 -4.381 0.000) 8.762 30.458 ( 2.885 1.666 0.000) 3.331 30.651 ( -6.085 -3.513 0.000) 7.026 30.984 ( -4.985 -2.878 0.000) 5.756 30.993 ( -3.516 -2.030 0.000) 4.060 ======================= Grid point 2 (3/14) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( 26.501 15.300 0.000) 30.601 1.536 ( 29.803 17.207 0.000) 34.413 2.035 ( 9.355 5.401 0.000) 10.802 2.163 ( 14.298 8.255 0.000) 16.510 2.205 ( -10.051 -5.803 0.000) 11.606 2.265 ( 6.006 3.468 0.000) 6.936 2.273 ( 7.555 4.362 0.000) 8.723 2.303 ( 34.954 20.180 0.000) 40.361 2.323 ( 2.466 1.424 0.000) 2.848 2.364 ( 3.396 1.961 0.000) 3.921 2.391 ( 6.553 3.783 0.000) 7.567 2.487 ( -3.199 -1.847 0.000) 3.694 2.519 ( 1.896 1.095 0.000) 2.189 2.549 ( 3.677 2.123 0.000) 4.245 2.565 ( -3.929 -2.268 0.000) 4.536 2.609 ( 5.158 2.978 0.000) 5.956 2.706 ( -4.025 -2.324 0.000) 4.647 2.716 ( -5.246 -3.029 0.000) 6.058 2.742 ( -8.859 -5.115 0.000) 10.230 2.755 ( 0.072 0.042 0.000) 0.083 2.803 ( -0.400 -0.231 0.000) 0.462 2.810 ( -2.902 -1.676 0.000) 3.351 2.828 ( -5.678 -3.278 0.000) 6.556 2.870 ( 0.589 0.340 0.000) 0.680 2.903 ( -4.185 -2.416 0.000) 4.833 2.905 ( -5.257 -3.035 0.000) 6.070 2.906 ( -0.453 -0.262 0.000) 0.523 2.969 ( -7.965 -4.598 0.000) 9.197 3.200 ( 9.842 5.682 0.000) 11.364 3.215 ( 9.040 5.219 0.000) 10.439 3.296 ( 4.223 2.438 0.000) 4.877 3.302 ( 1.727 0.997 0.000) 1.994 3.357 ( -0.988 -0.571 0.000) 1.141 3.386 ( 0.641 0.370 0.000) 0.741 3.411 ( 5.247 3.030 0.000) 6.059 3.450 ( -0.325 -0.187 0.000) 0.375 3.461 ( 1.968 1.136 0.000) 2.272 3.479 ( 2.242 1.294 0.000) 2.588 3.489 ( 2.123 1.226 0.000) 2.452 3.505 ( 6.188 3.573 0.000) 7.146 3.516 ( 3.072 1.774 0.000) 3.547 3.547 ( -1.231 -0.711 0.000) 1.421 3.562 ( 1.395 0.806 0.000) 1.611 3.590 ( 7.579 4.376 0.000) 8.751 3.619 ( -1.272 -0.734 0.000) 1.469 3.639 ( -0.014 -0.008 0.000) 0.016 3.690 ( -2.103 -1.214 0.000) 2.429 3.704 ( 0.209 0.121 0.000) 0.242 3.747 ( -0.267 -0.154 0.000) 0.308 3.774 ( -0.813 -0.469 0.000) 0.939 3.785 ( -0.370 -0.214 0.000) 0.428 3.851 ( -4.890 -2.823 0.000) 5.647 3.926 ( 2.963 1.711 0.000) 3.421 4.002 ( -2.862 -1.652 0.000) 3.305 4.032 ( -4.615 -2.665 0.000) 5.329 4.033 ( 8.922 5.151 0.000) 10.302 4.097 ( -6.418 -3.705 0.000) 7.410 4.165 ( 0.415 0.240 0.000) 0.479 4.169 ( -7.452 -4.303 0.000) 8.605 4.189 ( -3.696 -2.134 0.000) 4.268 4.225 ( -6.096 -3.519 0.000) 7.039 4.235 ( 4.663 2.692 0.000) 5.385 4.273 ( 8.909 5.144 0.000) 10.288 4.290 ( -4.179 -2.413 0.000) 4.825 4.296 ( -3.324 -1.919 0.000) 3.838 4.386 ( -11.949 -6.899 0.000) 13.797 4.394 ( 6.858 3.960 0.000) 7.919 4.417 ( -0.811 -0.468 0.000) 0.936 4.518 ( -1.114 -0.643 0.000) 1.286 4.519 ( 0.348 0.201 0.000) 0.402 4.524 ( -1.745 -1.008 0.000) 2.015 4.577 ( -4.959 -2.863 0.000) 5.726 4.644 ( 2.739 1.581 0.000) 3.163 4.689 ( -4.405 -2.543 0.000) 5.086 4.732 ( -8.126 -4.691 0.000) 9.383 4.767 ( 3.963 2.288 0.000) 4.576 4.888 ( -12.898 -7.447 0.000) 14.893 4.892 ( -2.786 -1.609 0.000) 3.217 4.907 ( -3.986 -2.301 0.000) 4.603 4.952 ( -2.048 -1.183 0.000) 2.365 4.956 ( -4.222 -2.438 0.000) 4.875 5.050 ( -9.979 -5.761 0.000) 11.523 5.125 ( -0.125 -0.072 0.000) 0.145 5.152 ( -3.037 -1.753 0.000) 3.507 5.176 ( -0.384 -0.222 0.000) 0.444 5.193 ( -4.467 -2.579 0.000) 5.158 5.236 ( -11.341 -6.548 0.000) 13.095 5.316 ( 3.682 2.126 0.000) 4.252 5.391 ( 2.726 1.574 0.000) 3.147 5.461 ( -12.662 -7.311 0.000) 14.621 5.515 ( -1.101 -0.636 0.000) 1.272 5.517 ( -4.499 -2.597 0.000) 5.195 5.595 ( 5.012 2.894 0.000) 5.787 5.653 ( 3.975 2.295 0.000) 4.590 5.739 ( -0.979 -0.565 0.000) 1.130 5.776 ( -1.604 -0.926 0.000) 1.852 5.840 ( 1.863 1.076 0.000) 2.151 5.930 ( -4.790 -2.765 0.000) 5.531 5.965 ( -0.004 -0.002 0.000) 0.005 5.989 ( 2.669 1.541 0.000) 3.082 6.048 ( 1.328 0.767 0.000) 1.534 6.121 ( -0.349 -0.202 0.000) 0.403 6.128 ( 1.835 1.060 0.000) 2.119 6.135 ( 1.540 0.889 0.000) 1.778 6.169 ( -0.076 -0.044 0.000) 0.088 6.269 ( 2.539 1.466 0.000) 2.932 6.277 ( 3.456 1.995 0.000) 3.991 6.285 ( -4.792 -2.767 0.000) 5.534 6.445 ( 3.746 2.162 0.000) 4.325 6.483 ( 1.141 0.659 0.000) 1.317 6.554 ( 1.873 1.081 0.000) 2.163 6.594 ( -1.138 -0.657 0.000) 1.314 6.632 ( -5.338 -3.082 0.000) 6.164 6.696 ( 10.625 6.134 0.000) 12.268 6.697 ( -3.508 -2.025 0.000) 4.050 6.839 ( 4.086 2.359 0.000) 4.718 6.886 ( 3.844 2.219 0.000) 4.439 6.961 ( -0.519 -0.300 0.000) 0.600 6.992 ( -2.751 -1.588 0.000) 3.176 7.296 ( -0.976 -0.564 0.000) 1.127 7.535 ( -0.024 -0.014 0.000) 0.027 7.567 ( 5.094 2.941 0.000) 5.882 7.667 ( -4.437 -2.562 0.000) 5.124 8.128 ( 0.461 0.266 0.000) 0.533 8.157 ( -10.383 -5.995 0.000) 11.989 8.157 ( 2.397 1.384 0.000) 2.767 8.375 ( -7.644 -4.413 0.000) 8.827 8.435 ( -2.144 -1.238 0.000) 2.476 8.565 ( 2.521 1.456 0.000) 2.911 8.637 ( 0.529 0.306 0.000) 0.611 8.948 ( 1.379 0.796 0.000) 1.593 8.974 ( -0.534 -0.308 0.000) 0.617 9.022 ( 1.614 0.932 0.000) 1.864 9.036 ( 9.533 5.504 0.000) 11.007 9.121 ( 4.375 2.526 0.000) 5.052 9.195 ( -5.570 -3.216 0.000) 6.431 9.226 ( 0.267 0.154 0.000) 0.308 9.272 ( -0.199 -0.115 0.000) 0.230 9.317 ( -0.841 -0.485 0.000) 0.971 9.408 ( 2.502 1.444 0.000) 2.889 9.439 ( 4.086 2.359 0.000) 4.718 9.517 ( 5.124 2.958 0.000) 5.917 9.859 ( -15.881 -9.169 0.000) 18.338 9.908 ( -8.841 -5.104 0.000) 10.208 10.246 ( -4.379 -2.528 0.000) 5.057 10.391 ( -2.332 -1.346 0.000) 2.693 10.578 ( 1.682 0.971 0.000) 1.942 10.662 ( 1.877 1.084 0.000) 2.167 10.705 ( 4.267 2.464 0.000) 4.927 10.879 ( 5.530 3.193 0.000) 6.385 12.295 ( -4.491 -2.593 0.000) 5.186 12.482 ( -0.519 -0.300 0.000) 0.600 12.494 ( -1.302 -0.752 0.000) 1.504 12.531 ( 0.350 0.202 0.000) 0.404 12.656 ( -1.457 -0.841 0.000) 1.683 12.674 ( -0.921 -0.532 0.000) 1.064 12.736 ( 1.126 0.650 0.000) 1.301 12.879 ( 1.772 1.023 0.000) 2.046 13.047 ( 0.144 0.083 0.000) 0.166 13.343 ( -0.244 -0.141 0.000) 0.282 13.378 ( 0.741 0.428 0.000) 0.855 13.436 ( 2.610 1.507 0.000) 3.013 13.995 ( -1.045 -0.604 0.000) 1.207 14.007 ( -5.155 -2.976 0.000) 5.953 14.099 ( 1.434 0.828 0.000) 1.656 14.141 ( -0.216 -0.124 0.000) 0.249 14.160 ( 0.184 0.106 0.000) 0.212 14.238 ( 0.793 0.458 0.000) 0.916 14.298 ( 4.720 2.725 0.000) 5.451 14.389 ( 2.537 1.465 0.000) 2.929 14.476 ( -1.964 -1.134 0.000) 2.267 14.672 ( -1.032 -0.596 0.000) 1.192 14.709 ( -1.001 -0.578 0.000) 1.156 14.924 ( -0.724 -0.418 0.000) 0.836 15.045 ( 0.848 0.490 0.000) 0.979 15.048 ( -0.088 -0.051 0.000) 0.102 15.072 ( -1.311 -0.757 0.000) 1.514 15.186 ( -2.506 -1.447 0.000) 2.893 15.269 ( -0.440 -0.254 0.000) 0.508 15.316 ( 0.699 0.404 0.000) 0.807 15.328 ( 0.660 0.381 0.000) 0.762 15.346 ( -2.062 -1.190 0.000) 2.381 15.473 ( 3.248 1.875 0.000) 3.750 15.485 ( 5.274 3.045 0.000) 6.090 15.608 ( 1.752 1.012 0.000) 2.023 15.651 ( 0.228 0.132 0.000) 0.264 19.594 ( -3.717 -2.146 0.000) 4.292 19.855 ( 2.111 1.219 0.000) 2.437 19.939 ( -0.216 -0.125 0.000) 0.250 19.958 ( -1.321 -0.763 0.000) 1.526 19.998 ( 0.943 0.544 0.000) 1.088 20.107 ( -0.095 -0.055 0.000) 0.109 25.233 ( -2.233 -1.289 0.000) 2.578 25.321 ( -2.566 -1.481 0.000) 2.963 25.490 ( -0.035 -0.020 0.000) 0.040 25.586 ( 5.203 3.004 0.000) 6.008 25.594 ( 1.879 1.085 0.000) 2.169 25.954 ( -8.409 -4.855 0.000) 9.710 27.154 ( 0.662 0.382 0.000) 0.764 27.210 ( -3.199 -1.847 0.000) 3.694 27.270 ( 4.264 2.462 0.000) 4.924 27.296 ( -4.461 -2.575 0.000) 5.151 27.331 ( 3.981 2.298 0.000) 4.597 27.332 ( 1.123 0.649 0.000) 1.297 27.343 ( 0.014 0.008 0.000) 0.016 27.344 ( 2.842 1.641 0.000) 3.281 27.422 ( 0.450 0.260 0.000) 0.520 27.458 ( -3.372 -1.947 0.000) 3.894 27.537 ( -4.842 -2.796 0.000) 5.591 27.599 ( 0.810 0.468 0.000) 0.935 27.640 ( -7.088 -4.093 0.000) 8.185 27.660 ( 2.769 1.599 0.000) 3.197 27.752 ( 0.190 0.110 0.000) 0.219 27.800 ( 2.503 1.445 0.000) 2.891 27.826 ( 8.773 5.065 0.000) 10.130 27.883 ( 2.592 1.497 0.000) 2.993 27.941 ( 3.148 1.818 0.000) 3.636 27.954 ( 1.949 1.125 0.000) 2.250 27.968 ( 5.987 3.457 0.000) 6.913 28.073 ( 3.857 2.227 0.000) 4.453 28.117 ( 3.113 1.797 0.000) 3.594 28.156 ( 1.411 0.814 0.000) 1.629 28.162 ( 2.231 1.288 0.000) 2.576 28.185 ( 1.318 0.761 0.000) 1.522 28.186 ( 0.686 0.396 0.000) 0.792 28.260 ( -1.584 -0.914 0.000) 1.829 28.273 ( 4.879 2.817 0.000) 5.633 28.565 ( -4.486 -2.590 0.000) 5.180 29.869 ( -2.215 -1.279 0.000) 2.558 30.204 ( -5.584 -3.224 0.000) 6.448 30.475 ( -8.457 -4.883 0.000) 9.766 30.551 ( 5.134 2.964 0.000) 5.929 30.842 ( -6.947 -4.011 0.000) 8.022 30.895 ( -4.402 -2.541 0.000) 5.083 ======================= Grid point 3 (4/14) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( 0.000 0.000 0.000) 0.000 1.915 ( -0.000 -0.000 0.000) 0.000 2.066 ( -0.000 -0.000 0.000) 0.000 2.133 ( 0.000 0.000 0.000) 0.000 2.260 ( 0.000 0.000 0.000) 0.000 2.283 ( -0.000 -0.000 0.000) 0.000 2.312 ( 0.000 0.000 0.000) 0.000 2.330 ( 0.000 0.000 0.000) 0.000 2.334 ( 0.000 0.000 0.000) 0.000 2.396 ( 0.000 0.000 0.000) 0.000 2.534 ( 0.000 0.000 0.000) 0.000 2.545 ( 0.000 0.000 0.000) 0.000 2.549 ( 0.000 0.000 0.000) 0.000 2.550 ( 0.000 0.000 0.000) 0.000 2.616 ( 0.000 0.000 0.000) 0.000 2.624 ( 0.000 0.000 0.000) 0.000 2.628 ( 0.000 0.000 0.000) 0.000 2.669 ( 0.000 0.000 0.000) 0.000 2.748 ( 0.000 0.000 0.000) 0.000 2.760 ( 0.000 0.000 0.000) 0.000 2.770 ( 0.000 0.000 0.000) 0.000 2.816 ( 0.000 0.000 0.000) 0.000 2.818 ( 0.000 0.000 0.000) 0.000 2.834 ( 0.000 0.000 0.000) 0.000 2.846 ( 0.000 0.000 0.000) 0.000 2.879 ( 0.000 0.000 0.000) 0.000 2.938 ( 0.000 0.000 0.000) 0.000 3.051 ( 0.000 0.000 0.000) 0.000 3.334 ( 0.000 0.000 0.000) 0.000 3.336 ( 0.000 0.000 0.000) 0.000 3.339 ( 0.000 0.000 0.000) 0.000 3.355 ( 0.000 0.000 0.000) 0.000 3.373 ( -0.000 -0.000 0.000) 0.000 3.387 ( -0.000 -0.000 0.000) 0.000 3.444 ( -0.000 -0.000 0.000) 0.000 3.445 ( 0.000 0.000 0.000) 0.000 3.462 ( 0.000 0.000 0.000) 0.000 3.467 ( -0.000 -0.000 0.000) 0.000 3.530 ( 0.000 0.000 0.000) 0.000 3.541 ( 0.000 0.000 0.000) 0.000 3.568 ( -0.000 -0.000 0.000) 0.000 3.571 ( 0.000 0.000 0.000) 0.000 3.598 ( 0.000 0.000 0.000) 0.000 3.621 ( 0.000 0.000 0.000) 0.000 3.657 ( 0.000 0.000 0.000) 0.000 3.660 ( 0.000 0.000 0.000) 0.000 3.701 ( 0.000 0.000 0.000) 0.000 3.735 ( 0.000 0.000 0.000) 0.000 3.764 ( 0.000 0.000 0.000) 0.000 3.770 ( 0.000 0.000 0.000) 0.000 3.786 ( 0.000 0.000 0.000) 0.000 3.809 ( -0.000 -0.000 0.000) 0.000 3.885 ( 0.000 0.000 0.000) 0.000 3.894 ( 0.000 0.000 0.000) 0.000 3.967 ( 0.000 0.000 0.000) 0.000 3.999 ( 0.000 0.000 0.000) 0.000 4.039 ( 0.000 0.000 0.000) 0.000 4.128 ( 0.000 0.000 0.000) 0.000 4.149 ( 0.000 0.000 0.000) 0.000 4.155 ( -0.000 -0.000 0.000) 0.000 4.212 ( 0.000 0.000 0.000) 0.000 4.235 ( 0.000 0.000 0.000) 0.000 4.250 ( 0.000 0.000 0.000) 0.000 4.282 ( 0.000 0.000 0.000) 0.000 4.311 ( 0.000 0.000 0.000) 0.000 4.315 ( 0.000 0.000 0.000) 0.000 4.407 ( 0.000 0.000 0.000) 0.000 4.417 ( 0.000 0.000 0.000) 0.000 4.464 ( 0.000 0.000 0.000) 0.000 4.504 ( 0.000 0.000 0.000) 0.000 4.535 ( 0.000 0.000 0.000) 0.000 4.543 ( 0.000 0.000 0.000) 0.000 4.623 ( -0.000 -0.000 0.000) 0.000 4.659 ( 0.000 0.000 0.000) 0.000 4.760 ( 0.000 0.000 0.000) 0.000 4.778 ( 0.000 0.000 0.000) 0.000 4.808 ( -0.000 -0.000 0.000) 0.000 4.809 ( 0.000 0.000 0.000) 0.000 4.838 ( 0.000 0.000 0.000) 0.000 4.885 ( -0.000 -0.000 0.000) 0.000 4.907 ( 0.000 0.000 0.000) 0.000 4.968 ( 0.000 0.000 0.000) 0.000 5.067 ( 0.000 0.000 0.000) 0.000 5.079 ( 0.000 0.000 0.000) 0.000 5.156 ( 0.000 0.000 0.000) 0.000 5.162 ( -0.000 -0.000 0.000) 0.000 5.179 ( 0.000 0.000 0.000) 0.000 5.225 ( 0.000 0.000 0.000) 0.000 5.357 ( 0.000 0.000 0.000) 0.000 5.435 ( 0.000 0.000 0.000) 0.000 5.460 ( 0.000 0.000 0.000) 0.000 5.503 ( 0.000 0.000 0.000) 0.000 5.676 ( 0.000 0.000 0.000) 0.000 5.699 ( 0.000 0.000 0.000) 0.000 5.713 ( 0.000 0.000 0.000) 0.000 5.763 ( 0.000 0.000 0.000) 0.000 5.853 ( 0.000 0.000 0.000) 0.000 5.871 ( 0.000 0.000 0.000) 0.000 5.954 ( 0.000 0.000 0.000) 0.000 6.029 ( 0.000 0.000 0.000) 0.000 6.075 ( 0.000 0.000 0.000) 0.000 6.113 ( 0.000 0.000 0.000) 0.000 6.147 ( 0.000 0.000 0.000) 0.000 6.150 ( 0.000 0.000 0.000) 0.000 6.168 ( 0.000 0.000 0.000) 0.000 6.208 ( 0.000 0.000 0.000) 0.000 6.293 ( 0.000 0.000 0.000) 0.000 6.336 ( 0.000 0.000 0.000) 0.000 6.497 ( 0.000 0.000 0.000) 0.000 6.518 ( 0.000 0.000 0.000) 0.000 6.547 ( 0.000 0.000 0.000) 0.000 6.551 ( -0.000 -0.000 0.000) 0.000 6.602 ( 0.000 0.000 0.000) 0.000 6.628 ( 0.000 0.000 0.000) 0.000 6.859 ( 0.000 0.000 0.000) 0.000 6.905 ( 0.000 0.000 0.000) 0.000 6.933 ( -0.000 -0.000 0.000) 0.000 6.933 ( 0.000 0.000 0.000) 0.000 6.939 ( 0.000 0.000 0.000) 0.000 7.296 ( 0.000 0.000 0.000) 0.000 7.549 ( 0.000 0.000 0.000) 0.000 7.606 ( 0.000 0.000 0.000) 0.000 7.665 ( 0.000 0.000 0.000) 0.000 7.994 ( 0.000 0.000 0.000) 0.000 8.184 ( 0.000 0.000 0.000) 0.000 8.206 ( 0.000 0.000 0.000) 0.000 8.215 ( -0.000 -0.000 0.000) 0.000 8.406 ( 0.000 0.000 0.000) 0.000 8.602 ( 0.000 0.000 0.000) 0.000 8.642 ( 0.000 0.000 0.000) 0.000 8.949 ( 0.000 0.000 0.000) 0.000 8.966 ( 0.000 0.000 0.000) 0.000 9.075 ( -0.000 -0.000 0.000) 0.000 9.084 ( 0.000 0.000 0.000) 0.000 9.178 ( 0.000 0.000 0.000) 0.000 9.231 ( 0.000 0.000 0.000) 0.000 9.245 ( 0.000 0.000 0.000) 0.000 9.272 ( 0.000 0.000 0.000) 0.000 9.301 ( 0.000 0.000 0.000) 0.000 9.425 ( 0.000 0.000 0.000) 0.000 9.502 ( 0.000 0.000 0.000) 0.000 9.580 ( 0.000 0.000 0.000) 0.000 9.593 ( 0.000 0.000 0.000) 0.000 9.789 ( 0.000 0.000 0.000) 0.000 10.200 ( 0.000 0.000 0.000) 0.000 10.364 ( 0.000 0.000 0.000) 0.000 10.592 ( 0.000 0.000 0.000) 0.000 10.681 ( 0.000 0.000 0.000) 0.000 10.763 ( 0.000 0.000 0.000) 0.000 10.946 ( 0.000 0.000 0.000) 0.000 12.241 ( 0.000 0.000 0.000) 0.000 12.470 ( 0.000 0.000 0.000) 0.000 12.482 ( 0.000 0.000 0.000) 0.000 12.536 ( 0.000 0.000 0.000) 0.000 12.637 ( 0.000 0.000 0.000) 0.000 12.664 ( 0.000 0.000 0.000) 0.000 12.750 ( 0.000 0.000 0.000) 0.000 12.900 ( 0.000 0.000 0.000) 0.000 13.049 ( 0.000 0.000 0.000) 0.000 13.340 ( 0.000 0.000 0.000) 0.000 13.388 ( 0.000 0.000 0.000) 0.000 13.472 ( 0.000 0.000 0.000) 0.000 13.938 ( 0.000 0.000 0.000) 0.000 13.982 ( 0.000 0.000 0.000) 0.000 14.128 ( 0.000 0.000 0.000) 0.000 14.140 ( 0.000 0.000 0.000) 0.000 14.149 ( -0.000 -0.000 0.000) 0.000 14.242 ( 0.000 0.000 0.000) 0.000 14.398 ( -0.000 -0.000 0.000) 0.000 14.409 ( 0.000 0.000 0.000) 0.000 14.430 ( 0.000 0.000 0.000) 0.000 14.661 ( 0.000 0.000 0.000) 0.000 14.694 ( 0.000 0.000 0.000) 0.000 14.920 ( 0.000 0.000 0.000) 0.000 15.047 ( -0.000 -0.000 0.000) 0.000 15.055 ( 0.000 0.000 0.000) 0.000 15.060 ( 0.000 0.000 0.000) 0.000 15.149 ( 0.000 0.000 0.000) 0.000 15.270 ( 0.000 0.000 0.000) 0.000 15.316 ( 0.000 0.000 0.000) 0.000 15.322 ( 0.000 0.000 0.000) 0.000 15.334 ( 0.000 0.000 0.000) 0.000 15.517 ( 0.000 0.000 0.000) 0.000 15.562 ( 0.000 0.000 0.000) 0.000 15.625 ( 0.000 0.000 0.000) 0.000 15.640 ( 0.000 0.000 0.000) 0.000 19.551 ( 0.000 0.000 0.000) 0.000 19.883 ( 0.000 0.000 0.000) 0.000 19.936 ( 0.000 0.000 0.000) 0.000 19.942 ( 0.000 0.000 0.000) 0.000 20.009 ( 0.000 0.000 0.000) 0.000 20.104 ( 0.000 0.000 0.000) 0.000 25.207 ( 0.000 0.000 0.000) 0.000 25.286 ( 0.000 0.000 0.000) 0.000 25.489 ( 0.000 0.000 0.000) 0.000 25.616 ( 0.000 0.000 0.000) 0.000 25.676 ( 0.000 0.000 0.000) 0.000 25.834 ( 0.000 0.000 0.000) 0.000 27.173 ( 0.000 0.000 0.000) 0.000 27.193 ( -0.000 -0.000 0.000) 0.000 27.208 ( 0.000 0.000 0.000) 0.000 27.326 ( 0.000 0.000 0.000) 0.000 27.344 ( 0.000 0.000 0.000) 0.000 27.379 ( -0.000 -0.000 0.000) 0.000 27.384 ( 0.000 0.000 0.000) 0.000 27.427 ( 0.000 0.000 0.000) 0.000 27.428 ( 0.000 0.000 0.000) 0.000 27.434 ( -0.000 -0.000 0.000) 0.000 27.434 ( 0.000 0.000 0.000) 0.000 27.492 ( 0.000 0.000 0.000) 0.000 27.604 ( 0.000 0.000 0.000) 0.000 27.699 ( 0.000 0.000 0.000) 0.000 27.753 ( 0.000 0.000 0.000) 0.000 27.828 ( 0.000 0.000 0.000) 0.000 27.927 ( -0.000 -0.000 0.000) 0.000 27.953 ( 0.000 0.000 0.000) 0.000 27.960 ( 0.000 0.000 0.000) 0.000 27.981 ( -0.000 -0.000 0.000) 0.000 28.003 ( -0.000 -0.000 0.000) 0.000 28.119 ( 0.000 0.000 0.000) 0.000 28.154 ( 0.000 0.000 0.000) 0.000 28.186 ( 0.000 0.000 0.000) 0.000 28.187 ( -0.000 -0.000 0.000) 0.000 28.206 ( 0.000 0.000 0.000) 0.000 28.219 ( 0.000 0.000 0.000) 0.000 28.235 ( 0.000 0.000 0.000) 0.000 28.333 ( 0.000 0.000 0.000) 0.000 28.502 ( 0.000 0.000 0.000) 0.000 29.841 ( 0.000 0.000 0.000) 0.000 30.152 ( 0.000 0.000 0.000) 0.000 30.351 ( 0.000 0.000 0.000) 0.000 30.666 ( -0.000 -0.000 0.000) 0.000 30.707 ( 0.000 0.000 0.000) 0.000 30.836 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 8 (5/14) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 15.783 27.338 0.000) 31.567 1.333 ( 17.496 30.304 0.000) 34.992 1.927 ( 3.151 5.457 0.000) 6.301 2.014 ( 26.060 45.138 0.000) 52.120 2.171 ( 5.470 9.474 0.000) 10.939 2.176 ( 5.215 9.032 0.000) 10.430 2.232 ( 4.743 8.216 0.000) 9.486 2.303 ( -0.007 -0.012 0.000) 0.014 2.322 ( 1.265 2.190 0.000) 2.529 2.330 ( 8.783 15.212 0.000) 17.565 2.342 ( -0.220 -0.381 0.000) 0.439 2.482 ( 0.198 0.343 0.000) 0.396 2.483 ( 0.293 0.507 0.000) 0.586 2.506 ( -1.017 -1.762 0.000) 2.034 2.592 ( 4.857 8.413 0.000) 9.714 2.639 ( -2.401 -4.158 0.000) 4.801 2.676 ( -2.339 -4.051 0.000) 4.678 2.754 ( 0.001 0.002 0.000) 0.003 2.760 ( -6.099 -10.563 0.000) 12.197 2.802 ( 2.268 3.929 0.000) 4.536 2.805 ( -0.443 -0.767 0.000) 0.886 2.813 ( -3.728 -6.457 0.000) 7.456 2.871 ( -2.146 -3.717 0.000) 4.292 2.910 ( -1.532 -2.654 0.000) 3.064 2.921 ( -3.299 -5.714 0.000) 6.598 2.929 ( -3.985 -6.903 0.000) 7.971 2.962 ( 1.102 1.908 0.000) 2.204 2.995 ( -4.963 -8.596 0.000) 9.925 3.132 ( 4.960 8.592 0.000) 9.921 3.231 ( 1.426 2.470 0.000) 2.853 3.248 ( 1.798 3.114 0.000) 3.595 3.289 ( 5.888 10.199 0.000) 11.776 3.340 ( 2.261 3.916 0.000) 4.522 3.375 ( 1.323 2.291 0.000) 2.646 3.380 ( -1.088 -1.884 0.000) 2.175 3.439 ( -0.346 -0.599 0.000) 0.692 3.441 ( 0.950 1.645 0.000) 1.899 3.463 ( 0.499 0.863 0.000) 0.997 3.479 ( -0.243 -0.420 0.000) 0.485 3.486 ( 0.794 1.376 0.000) 1.589 3.493 ( 2.211 3.829 0.000) 4.421 3.556 ( -0.545 -0.945 0.000) 1.091 3.560 ( 4.011 6.946 0.000) 8.021 3.565 ( 0.811 1.405 0.000) 1.622 3.619 ( -0.833 -1.443 0.000) 1.666 3.663 ( 0.515 0.892 0.000) 1.030 3.675 ( 0.961 1.665 0.000) 1.922 3.753 ( 1.057 1.831 0.000) 2.114 3.753 ( 0.510 0.883 0.000) 1.020 3.759 ( -1.836 -3.180 0.000) 3.672 3.861 ( -1.392 -2.411 0.000) 2.784 3.873 ( 2.536 4.393 0.000) 5.073 3.889 ( 0.490 0.849 0.000) 0.981 3.941 ( 0.434 0.752 0.000) 0.868 3.976 ( -1.710 -2.961 0.000) 3.420 4.053 ( -3.267 -5.659 0.000) 6.534 4.107 ( 1.555 2.693 0.000) 3.110 4.132 ( 4.520 7.828 0.000) 9.039 4.163 ( -5.058 -8.760 0.000) 10.115 4.202 ( 0.313 0.542 0.000) 0.625 4.253 ( -1.762 -3.051 0.000) 3.523 4.268 ( -1.836 -3.179 0.000) 3.671 4.309 ( -0.069 -0.119 0.000) 0.138 4.322 ( -2.282 -3.953 0.000) 4.564 4.338 ( 2.609 4.519 0.000) 5.218 4.350 ( -0.684 -1.185 0.000) 1.368 4.369 ( -0.488 -0.846 0.000) 0.976 4.483 ( -4.828 -8.363 0.000) 9.656 4.486 ( -4.084 -7.073 0.000) 8.168 4.513 ( 2.639 4.571 0.000) 5.278 4.581 ( -2.378 -4.120 0.000) 4.757 4.602 ( 1.461 2.530 0.000) 2.921 4.633 ( -0.595 -1.030 0.000) 1.189 4.703 ( -6.114 -10.589 0.000) 12.227 4.741 ( 2.318 4.015 0.000) 4.637 4.781 ( -5.677 -9.832 0.000) 11.353 4.894 ( 1.669 2.891 0.000) 3.338 4.930 ( -3.108 -5.384 0.000) 6.216 4.939 ( -9.577 -16.588 0.000) 19.154 4.989 ( -0.330 -0.571 0.000) 0.659 5.045 ( 0.033 0.057 0.000) 0.066 5.090 ( -7.125 -12.340 0.000) 14.250 5.153 ( 1.217 2.107 0.000) 2.433 5.163 ( -0.113 -0.196 0.000) 0.226 5.163 ( -5.524 -9.567 0.000) 11.047 5.202 ( -4.410 -7.639 0.000) 8.820 5.242 ( -0.346 -0.599 0.000) 0.692 5.386 ( 1.211 2.097 0.000) 2.421 5.447 ( -0.303 -0.525 0.000) 0.606 5.486 ( -3.638 -6.302 0.000) 7.277 5.502 ( -3.475 -6.018 0.000) 6.949 5.534 ( -5.991 -10.377 0.000) 11.982 5.582 ( 1.239 2.146 0.000) 2.478 5.591 ( 2.396 4.151 0.000) 4.793 5.650 ( -1.896 -3.285 0.000) 3.793 5.768 ( -2.435 -4.217 0.000) 4.870 5.891 ( 2.253 3.902 0.000) 4.506 5.956 ( 1.312 2.273 0.000) 2.625 5.978 ( 1.356 2.349 0.000) 2.713 5.988 ( -2.060 -3.568 0.000) 4.120 6.049 ( 0.645 1.118 0.000) 1.291 6.069 ( 0.864 1.497 0.000) 1.728 6.098 ( 0.025 0.044 0.000) 0.051 6.191 ( 0.818 1.416 0.000) 1.636 6.192 ( 0.748 1.296 0.000) 1.497 6.225 ( 1.473 2.551 0.000) 2.946 6.228 ( 2.348 4.067 0.000) 4.696 6.406 ( -0.278 -0.481 0.000) 0.555 6.409 ( -0.489 -0.847 0.000) 0.979 6.473 ( 2.683 4.647 0.000) 5.366 6.537 ( 3.035 5.257 0.000) 6.070 6.543 ( 0.623 1.079 0.000) 1.246 6.647 ( 1.278 2.214 0.000) 2.556 6.658 ( -2.169 -3.756 0.000) 4.337 6.703 ( -1.967 -3.408 0.000) 3.935 6.839 ( 2.287 3.961 0.000) 4.574 6.846 ( 2.591 4.487 0.000) 5.181 6.962 ( 0.711 1.231 0.000) 1.422 7.016 ( -1.588 -2.750 0.000) 3.176 7.314 ( -0.471 -0.815 0.000) 0.941 7.534 ( 2.402 4.161 0.000) 4.804 7.544 ( -0.850 -1.472 0.000) 1.700 7.715 ( -2.203 -3.816 0.000) 4.407 8.109 ( 0.095 0.165 0.000) 0.190 8.134 ( -0.666 -1.154 0.000) 1.333 8.228 ( -5.516 -9.554 0.000) 11.032 8.456 ( -2.167 -3.753 0.000) 4.333 8.472 ( 0.746 1.292 0.000) 1.492 8.535 ( -1.570 -2.720 0.000) 3.140 8.569 ( -1.575 -2.728 0.000) 3.151 8.941 ( 0.904 1.566 0.000) 1.809 8.975 ( 1.005 1.741 0.000) 2.010 8.976 ( 4.423 7.661 0.000) 8.846 9.046 ( 1.482 2.566 0.000) 2.963 9.061 ( 2.205 3.819 0.000) 4.409 9.228 ( -3.256 -5.639 0.000) 6.512 9.236 ( -0.611 -1.058 0.000) 1.221 9.248 ( -0.379 -0.657 0.000) 0.758 9.392 ( 1.537 2.663 0.000) 3.075 9.398 ( 1.867 3.234 0.000) 3.734 9.417 ( 2.879 4.986 0.000) 5.758 9.453 ( 2.760 4.780 0.000) 5.519 9.949 ( -6.649 -11.516 0.000) 13.297 10.029 ( -3.827 -6.629 0.000) 7.654 10.170 ( -9.213 -15.958 0.000) 18.426 10.353 ( -3.380 -5.855 0.000) 6.761 10.588 ( 4.260 7.379 0.000) 8.521 10.685 ( 1.312 2.273 0.000) 2.624 10.736 ( 4.002 6.932 0.000) 8.005 10.818 ( 3.074 5.325 0.000) 6.148 12.353 ( -2.484 -4.303 0.000) 4.969 12.438 ( -1.154 -1.999 0.000) 2.309 12.505 ( -0.774 -1.341 0.000) 1.549 12.535 ( 0.014 0.024 0.000) 0.028 12.671 ( -0.482 -0.835 0.000) 0.965 12.676 ( -1.006 -1.742 0.000) 2.011 12.728 ( 0.652 1.130 0.000) 1.305 12.878 ( 1.587 2.749 0.000) 3.174 13.047 ( 0.096 0.166 0.000) 0.192 13.346 ( 0.104 0.181 0.000) 0.209 13.391 ( 0.715 1.238 0.000) 1.429 13.400 ( 1.014 1.756 0.000) 2.027 13.977 ( -2.824 -4.891 0.000) 5.647 14.057 ( -0.228 -0.395 0.000) 0.456 14.096 ( -0.615 -1.064 0.000) 1.229 14.151 ( -0.598 -1.035 0.000) 1.196 14.159 ( 1.195 2.069 0.000) 2.390 14.208 ( 2.047 3.546 0.000) 4.094 14.311 ( 2.770 4.798 0.000) 5.541 14.344 ( -0.514 -0.890 0.000) 1.028 14.495 ( -0.057 -0.099 0.000) 0.114 14.678 ( -0.868 -1.504 0.000) 1.737 14.713 ( -0.653 -1.132 0.000) 1.307 14.944 ( -0.184 -0.318 0.000) 0.367 15.019 ( -0.874 -1.513 0.000) 1.748 15.048 ( -0.214 -0.371 0.000) 0.429 15.069 ( -0.840 -1.455 0.000) 1.681 15.259 ( -0.234 -0.405 0.000) 0.467 15.270 ( 0.642 1.112 0.000) 1.284 15.307 ( 1.431 2.479 0.000) 2.862 15.323 ( 0.505 0.874 0.000) 1.010 15.332 ( -2.825 -4.893 0.000) 5.649 15.428 ( 1.836 3.179 0.000) 3.671 15.458 ( 2.344 4.060 0.000) 4.688 15.615 ( 1.953 3.382 0.000) 3.906 15.637 ( 0.093 0.161 0.000) 0.186 19.618 ( -2.715 -4.703 0.000) 5.431 19.840 ( 1.386 2.401 0.000) 2.773 19.956 ( -0.253 -0.438 0.000) 0.505 19.968 ( -0.858 -1.485 0.000) 1.715 19.979 ( 0.919 1.592 0.000) 1.838 20.106 ( -0.059 -0.103 0.000) 0.118 25.218 ( -2.795 -4.842 0.000) 5.591 25.409 ( 1.597 2.766 0.000) 3.193 25.442 ( -1.014 -1.756 0.000) 2.028 25.564 ( 0.967 1.674 0.000) 1.934 25.580 ( 2.319 4.016 0.000) 4.637 26.008 ( -5.601 -9.701 0.000) 11.202 27.177 ( 0.641 1.110 0.000) 1.282 27.202 ( 0.492 0.853 0.000) 0.985 27.234 ( -2.359 -4.085 0.000) 4.717 27.245 ( 0.426 0.738 0.000) 0.852 27.289 ( -1.008 -1.746 0.000) 2.017 27.329 ( -0.846 -1.466 0.000) 1.693 27.346 ( 0.885 1.532 0.000) 1.770 27.372 ( -0.671 -1.162 0.000) 1.342 27.456 ( 1.401 2.427 0.000) 2.803 27.557 ( -0.235 -0.407 0.000) 0.470 27.565 ( 0.330 0.571 0.000) 0.659 27.574 ( -1.812 -3.139 0.000) 3.624 27.603 ( 3.000 5.195 0.000) 5.999 27.702 ( 0.661 1.144 0.000) 1.322 27.739 ( -3.351 -5.804 0.000) 6.702 27.745 ( 2.078 3.600 0.000) 4.157 27.838 ( 4.186 7.251 0.000) 8.372 27.884 ( 2.356 4.080 0.000) 4.711 27.900 ( 5.134 8.892 0.000) 10.267 27.901 ( 0.968 1.677 0.000) 1.936 27.968 ( 3.386 5.864 0.000) 6.771 28.035 ( 1.933 3.348 0.000) 3.866 28.084 ( 2.054 3.557 0.000) 4.108 28.144 ( 0.523 0.906 0.000) 1.046 28.148 ( 0.746 1.292 0.000) 1.492 28.176 ( -0.248 -0.429 0.000) 0.495 28.192 ( 1.057 1.831 0.000) 2.115 28.235 ( 2.280 3.949 0.000) 4.560 28.270 ( -0.737 -1.277 0.000) 1.474 28.592 ( -2.607 -4.515 0.000) 5.214 29.883 ( -1.420 -2.460 0.000) 2.841 30.243 ( -4.143 -7.175 0.000) 8.285 30.521 ( 2.625 4.547 0.000) 5.251 30.524 ( -5.097 -8.828 0.000) 10.193 30.884 ( -3.865 -6.694 0.000) 7.730 30.919 ( -2.893 -5.010 0.000) 5.785 ======================= Grid point 9 (6/14) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( 16.822 21.229 0.000) 27.086 1.862 ( 16.666 11.643 0.000) 20.330 2.086 ( -16.585 -5.256 0.000) 17.398 2.087 ( 10.245 3.623 0.000) 10.867 2.258 ( -3.608 -0.129 0.000) 3.611 2.299 ( 4.773 -3.232 0.000) 5.764 2.303 ( -4.892 -10.194 0.000) 11.307 2.322 ( 1.472 0.306 0.000) 1.503 2.329 ( 2.431 -3.219 0.000) 4.034 2.387 ( -7.713 1.074 0.000) 7.787 2.392 ( 3.915 -4.517 0.000) 5.977 2.475 ( 0.208 -3.745 0.000) 3.750 2.545 ( 3.057 0.886 0.000) 3.183 2.571 ( -0.259 1.686 0.000) 1.706 2.600 ( -1.861 -2.921 0.000) 3.463 2.642 ( -2.447 3.813 0.000) 4.531 2.658 ( 1.205 -0.295 0.000) 1.240 2.710 ( 2.609 -0.984 0.000) 2.788 2.755 ( 0.442 -0.515 0.000) 0.678 2.795 ( 0.095 -1.114 0.000) 1.118 2.799 ( -0.356 -3.997 0.000) 4.013 2.824 ( -3.971 -4.474 0.000) 5.983 2.828 ( 1.889 7.780 0.000) 8.006 2.866 ( 1.864 0.509 0.000) 1.933 2.898 ( -0.669 5.120 0.000) 5.163 2.931 ( 3.081 8.316 0.000) 8.869 2.947 ( -6.782 5.848 0.000) 8.955 3.039 ( 13.568 22.958 0.000) 26.668 3.300 ( -0.620 3.456 0.000) 3.511 3.348 ( -1.385 0.891 0.000) 1.647 3.351 ( 5.356 6.233 0.000) 8.218 3.361 ( -0.223 2.284 0.000) 2.295 3.366 ( 5.809 8.396 0.000) 10.210 3.412 ( 0.021 -0.325 0.000) 0.326 3.444 ( -0.964 5.027 0.000) 5.118 3.448 ( -0.755 -0.043 0.000) 0.756 3.494 ( -1.119 -1.083 0.000) 1.557 3.496 ( 5.864 -0.036 0.000) 5.864 3.499 ( 0.056 0.321 0.000) 0.326 3.528 ( 1.508 -3.100 0.000) 3.447 3.548 ( 5.968 1.695 0.000) 6.204 3.565 ( -1.495 3.650 0.000) 3.944 3.582 ( -1.190 2.575 0.000) 2.837 3.636 ( 3.414 0.390 0.000) 3.437 3.684 ( -0.867 3.274 0.000) 3.387 3.688 ( 0.957 4.033 0.000) 4.145 3.696 ( 5.206 2.702 0.000) 5.866 3.733 ( -0.681 0.093 0.000) 0.687 3.755 ( 2.040 1.758 0.000) 2.693 3.776 ( -0.166 2.279 0.000) 2.285 3.815 ( -1.528 4.692 0.000) 4.934 3.831 ( -8.277 -1.559 0.000) 8.422 3.874 ( -3.480 -8.526 0.000) 9.209 3.918 ( -4.466 -6.936 0.000) 8.250 3.974 ( 3.048 3.227 0.000) 4.439 3.983 ( -9.359 -5.367 0.000) 10.789 4.068 ( 1.126 -5.179 0.000) 5.300 4.077 ( 7.604 -0.987 0.000) 7.668 4.138 ( -5.440 -1.938 0.000) 5.775 4.167 ( 0.394 0.753 0.000) 0.850 4.199 ( -2.526 -1.683 0.000) 3.035 4.202 ( 2.717 -6.224 0.000) 6.792 4.239 ( -2.763 -3.636 0.000) 4.567 4.311 ( -0.898 -1.774 0.000) 1.988 4.325 ( -4.989 1.705 0.000) 5.273 4.391 ( -0.024 2.259 0.000) 2.259 4.403 ( 2.027 4.535 0.000) 4.967 4.414 ( 1.001 -0.333 0.000) 1.054 4.459 ( -7.461 -4.325 0.000) 8.624 4.483 ( -0.484 -2.231 0.000) 2.283 4.515 ( 8.019 1.619 0.000) 8.181 4.568 ( 2.716 -7.891 0.000) 8.345 4.624 ( -2.332 5.796 0.000) 6.247 4.643 ( -3.623 -4.427 0.000) 5.720 4.686 ( -1.442 1.059 0.000) 1.790 4.699 ( 2.311 -7.427 0.000) 7.779 4.785 ( -6.215 -8.510 0.000) 10.538 4.805 ( -2.639 -8.558 0.000) 8.956 4.819 ( 1.097 -5.689 0.000) 5.794 4.926 ( 0.547 3.970 0.000) 4.007 4.998 ( -3.244 6.220 0.000) 7.015 5.004 ( -2.368 3.448 0.000) 4.183 5.096 ( 2.222 -4.759 0.000) 5.252 5.111 ( -0.506 -2.597 0.000) 2.646 5.145 ( -3.865 -0.052 0.000) 3.865 5.163 ( -0.127 0.297 0.000) 0.323 5.215 ( -2.507 -2.639 0.000) 3.639 5.243 ( -3.422 -1.108 0.000) 3.597 5.285 ( -7.887 -8.813 0.000) 11.826 5.376 ( -0.467 -8.063 0.000) 8.077 5.463 ( 5.820 -5.067 0.000) 7.717 5.522 ( -0.729 0.724 0.000) 1.028 5.614 ( 1.377 1.427 0.000) 1.983 5.619 ( 2.377 -5.249 0.000) 5.762 5.693 ( 0.963 -6.464 0.000) 6.535 5.701 ( 3.780 4.693 0.000) 6.026 5.878 ( -5.046 -3.584 0.000) 6.189 5.958 ( -1.158 6.899 0.000) 6.996 5.995 ( -1.432 3.031 0.000) 3.353 6.026 ( 2.104 1.935 0.000) 2.859 6.084 ( -0.374 1.957 0.000) 1.992 6.101 ( 1.200 -1.759 0.000) 2.130 6.104 ( 3.295 0.475 0.000) 3.329 6.177 ( -1.950 -0.185 0.000) 1.959 6.182 ( -2.999 2.488 0.000) 3.896 6.278 ( 1.259 -0.535 0.000) 1.368 6.293 ( -0.755 1.344 0.000) 1.542 6.319 ( -1.396 1.892 0.000) 2.351 6.424 ( 3.457 -5.005 0.000) 6.083 6.498 ( 0.322 -5.700 0.000) 5.709 6.565 ( -0.370 1.555 0.000) 1.599 6.568 ( 1.936 0.178 0.000) 1.944 6.616 ( -3.430 5.318 0.000) 6.328 6.631 ( -1.770 -3.753 0.000) 4.149 6.809 ( 6.852 4.708 0.000) 8.313 6.905 ( 1.315 3.182 0.000) 3.444 6.922 ( 1.799 1.374 0.000) 2.264 6.950 ( -1.335 -0.584 0.000) 1.457 6.953 ( -2.319 -2.452 0.000) 3.375 7.350 ( -0.134 6.211 0.000) 6.213 7.563 ( 0.402 2.309 0.000) 2.344 7.604 ( -1.291 -2.778 0.000) 3.063 7.669 ( 2.510 5.675 0.000) 6.206 8.005 ( -5.478 -8.695 0.000) 10.277 8.124 ( 1.720 -4.314 0.000) 4.644 8.183 ( 3.411 5.777 0.000) 6.709 8.334 ( -9.848 0.093 0.000) 9.848 8.432 ( -2.018 0.763 0.000) 2.157 8.541 ( 3.658 -7.226 0.000) 8.099 8.552 ( 4.032 -4.212 0.000) 5.831 8.964 ( 0.323 0.430 0.000) 0.538 8.965 ( -1.219 -0.508 0.000) 1.320 9.062 ( -0.064 0.999 0.000) 1.001 9.120 ( -1.588 -0.528 0.000) 1.673 9.156 ( 1.811 0.002 0.000) 1.811 9.191 ( 8.019 10.407 0.000) 13.139 9.228 ( -0.236 -2.237 0.000) 2.250 9.251 ( 1.076 1.906 0.000) 2.189 9.415 ( -3.391 6.546 0.000) 7.373 9.454 ( -0.046 2.805 0.000) 2.806 9.525 ( 2.146 6.484 0.000) 6.829 9.547 ( 3.604 0.082 0.000) 3.605 9.678 ( -12.296 -8.775 0.000) 15.106 9.808 ( -7.563 -5.293 0.000) 9.231 10.015 ( 6.584 -16.286 0.000) 17.566 10.275 ( 1.684 -6.947 0.000) 7.149 10.668 ( -2.868 6.319 0.000) 6.940 10.743 ( 2.970 1.305 0.000) 3.244 10.810 ( -3.202 8.065 0.000) 8.677 10.920 ( 3.426 0.998 0.000) 3.568 12.279 ( -3.183 1.018 0.000) 3.342 12.420 ( 2.419 -4.771 0.000) 5.349 12.484 ( -0.982 0.328 0.000) 1.036 12.531 ( 0.316 -0.896 0.000) 0.951 12.646 ( -0.942 -0.150 0.000) 0.954 12.661 ( 0.047 -0.683 0.000) 0.684 12.746 ( 0.478 0.380 0.000) 0.611 12.919 ( 0.045 2.348 0.000) 2.348 13.051 ( 0.042 0.293 0.000) 0.296 13.353 ( -0.330 1.335 0.000) 1.375 13.398 ( -0.588 1.068 0.000) 1.219 13.444 ( 2.263 -0.644 0.000) 2.353 13.877 ( -0.723 -5.898 0.000) 5.942 14.043 ( -1.819 1.978 0.000) 2.687 14.101 ( 1.272 -0.951 0.000) 1.588 14.149 ( 0.295 1.335 0.000) 1.367 14.179 ( -1.222 1.293 0.000) 1.779 14.247 ( -0.125 0.497 0.000) 0.512 14.359 ( 2.528 2.004 0.000) 3.226 14.402 ( 2.176 1.211 0.000) 2.490 14.469 ( -2.320 -0.009 0.000) 2.320 14.660 ( -0.094 -0.502 0.000) 0.510 14.687 ( -0.442 -1.612 0.000) 1.671 14.944 ( -1.419 2.063 0.000) 2.504 15.000 ( 2.163 -2.886 0.000) 3.607 15.044 ( -0.610 -0.659 0.000) 0.898 15.060 ( 0.558 0.141 0.000) 0.575 15.222 ( -4.159 1.980 0.000) 4.607 15.258 ( 0.476 -2.070 0.000) 2.124 15.272 ( 0.008 -1.683 0.000) 1.683 15.334 ( 0.158 0.169 0.000) 0.231 15.367 ( 0.481 2.339 0.000) 2.388 15.496 ( 3.752 0.185 0.000) 3.757 15.534 ( 0.853 3.423 0.000) 3.528 15.621 ( 0.142 -1.968 0.000) 1.973 15.651 ( -0.399 0.759 0.000) 0.858 19.549 ( -1.047 -2.072 0.000) 2.322 19.886 ( 1.029 1.907 0.000) 2.166 19.939 ( -0.614 -0.512 0.000) 0.799 19.942 ( -0.641 -0.756 0.000) 0.991 20.014 ( 0.661 1.649 0.000) 1.777 20.095 ( -0.112 -1.331 0.000) 1.335 25.143 ( 0.176 -4.740 0.000) 4.743 25.385 ( -4.023 4.132 0.000) 5.766 25.481 ( 1.585 0.626 0.000) 1.704 25.591 ( 1.703 -1.069 0.000) 2.011 25.666 ( 2.799 3.947 0.000) 4.839 25.845 ( -3.989 -5.703 0.000) 6.960 27.170 ( -0.983 -2.093 0.000) 2.312 27.189 ( 0.378 1.762 0.000) 1.803 27.236 ( -0.313 -0.937 0.000) 0.988 27.256 ( 2.068 -1.787 0.000) 2.733 27.277 ( 1.494 -2.109 0.000) 2.584 27.306 ( 0.948 -3.417 0.000) 3.546 27.321 ( 0.480 -2.008 0.000) 2.065 27.417 ( 4.883 0.736 0.000) 4.938 27.484 ( -2.096 4.862 0.000) 5.295 27.519 ( -3.566 3.771 0.000) 5.190 27.522 ( -3.434 1.732 0.000) 3.846 27.589 ( -7.160 -2.537 0.000) 7.596 27.590 ( 1.284 -1.151 0.000) 1.724 27.703 ( 1.614 3.492 0.000) 3.847 27.755 ( 1.122 2.296 0.000) 2.556 27.811 ( 2.440 0.407 0.000) 2.473 27.917 ( 0.955 -0.458 0.000) 1.059 27.953 ( 2.139 5.253 0.000) 5.672 27.963 ( 1.812 2.658 0.000) 3.217 28.007 ( 1.200 0.974 0.000) 1.545 28.009 ( -3.094 3.205 0.000) 4.455 28.106 ( 4.119 -1.566 0.000) 4.407 28.142 ( -0.012 3.230 0.000) 3.230 28.168 ( 1.581 0.049 0.000) 1.581 28.175 ( 0.889 0.784 0.000) 1.185 28.202 ( 2.005 0.626 0.000) 2.100 28.220 ( -1.019 0.996 0.000) 1.425 28.239 ( 0.287 0.153 0.000) 0.325 28.313 ( 1.783 0.282 0.000) 1.805 28.510 ( -1.871 -2.332 0.000) 2.989 29.845 ( -0.789 -0.951 0.000) 1.236 30.159 ( -0.673 -0.244 0.000) 0.716 30.348 ( -4.081 -7.447 0.000) 8.492 30.627 ( 4.417 4.454 0.000) 6.273 30.751 ( -4.971 -4.392 0.000) 6.633 30.824 ( -1.539 -4.399 0.000) 4.661 ======================= Grid point 15 (7/14) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 14 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( -0.000 -0.000 0.000) 0.000 1.956 ( -6.831 -11.832 0.000) 13.663 1.956 ( 6.831 11.832 0.000) 13.663 2.141 ( -0.000 -0.000 0.000) 0.000 2.148 ( -1.570 -2.720 0.000) 3.141 2.148 ( 1.570 2.720 0.000) 3.141 2.293 ( -0.000 -0.000 0.000) 0.000 2.329 ( -0.000 -0.000 0.000) 0.000 2.342 ( -0.234 -0.405 0.000) 0.468 2.342 ( 0.234 0.405 0.000) 0.468 2.441 ( -0.000 -0.000 0.000) 0.000 2.456 ( -5.879 -10.182 0.000) 11.758 2.456 ( 5.879 10.182 0.000) 11.758 2.590 ( -0.000 -0.000 0.000) 0.000 2.613 ( -1.647 -2.853 0.000) 3.294 2.613 ( 1.647 2.853 0.000) 3.294 2.702 ( -1.854 -3.212 0.000) 3.708 2.702 ( 1.854 3.212 0.000) 3.708 2.735 ( -2.226 -3.856 0.000) 4.452 2.735 ( 2.226 3.856 0.000) 4.452 2.747 ( -0.000 -0.000 0.000) 0.000 2.780 ( -0.000 -0.000 0.000) 0.000 2.851 ( -0.000 -0.000 0.000) 0.000 2.966 ( -2.009 -3.480 0.000) 4.018 2.966 ( 2.009 3.480 0.000) 4.018 2.992 ( -1.170 -2.026 0.000) 2.339 2.992 ( 1.170 2.026 0.000) 2.339 3.382 ( -0.352 -0.611 0.000) 0.705 3.382 ( 0.352 0.611 0.000) 0.705 3.415 ( -0.838 -1.451 0.000) 1.675 3.415 ( 0.838 1.451 0.000) 1.675 3.424 ( -0.000 -0.000 0.000) 0.000 3.431 ( -2.910 -5.040 0.000) 5.820 3.431 ( 2.910 5.040 0.000) 5.820 3.458 ( -0.000 -0.000 0.000) 0.000 3.473 ( -0.000 -0.000 0.000) 0.000 3.498 ( -0.000 -0.000 0.000) 0.000 3.509 ( -4.060 -7.033 0.000) 8.121 3.509 ( 4.060 7.033 0.000) 8.121 3.530 ( -0.842 -1.459 0.000) 1.684 3.530 ( 0.842 1.459 0.000) 1.684 3.552 ( -0.000 -0.000 0.000) 0.000 3.636 ( -0.000 -0.000 0.000) 0.000 3.663 ( -1.693 -2.932 0.000) 3.386 3.663 ( 1.693 2.932 0.000) 3.386 3.673 ( -0.281 -0.487 0.000) 0.562 3.673 ( 0.281 0.487 0.000) 0.562 3.795 ( -0.000 -0.000 0.000) 0.000 3.821 ( -0.000 -0.000 0.000) 0.000 3.835 ( -5.466 -9.467 0.000) 10.932 3.835 ( 5.466 9.467 0.000) 10.932 3.859 ( -0.000 -0.000 0.000) 0.000 3.886 ( -3.598 -6.232 0.000) 7.197 3.886 ( 3.598 6.232 0.000) 7.197 3.889 ( -0.382 -0.662 0.000) 0.765 3.889 ( 0.382 0.662 0.000) 0.765 3.983 ( -0.000 -0.000 0.000) 0.000 4.050 ( -0.000 -0.000 0.000) 0.000 4.056 ( -0.000 -0.000 0.000) 0.000 4.178 ( -0.854 -1.479 0.000) 1.708 4.178 ( 0.854 1.479 0.000) 1.708 4.233 ( -2.472 -4.281 0.000) 4.943 4.233 ( 2.472 4.281 0.000) 4.943 4.239 ( -3.402 -5.893 0.000) 6.805 4.239 ( 3.402 5.893 0.000) 6.805 4.389 ( -0.747 -1.293 0.000) 1.493 4.389 ( 0.747 1.293 0.000) 1.493 4.466 ( -0.000 -0.000 0.000) 0.000 4.503 ( -2.050 -3.552 0.000) 4.101 4.503 ( 2.050 3.552 0.000) 4.101 4.519 ( -2.055 -3.559 0.000) 4.110 4.519 ( 2.055 3.559 0.000) 4.110 4.551 ( -0.000 -0.000 0.000) 0.000 4.588 ( -0.000 -0.000 0.000) 0.000 4.639 ( -0.000 -0.000 0.000) 0.000 4.683 ( -0.000 -0.000 0.000) 0.000 4.701 ( -1.114 -1.930 0.000) 2.228 4.701 ( 1.114 1.930 0.000) 2.228 4.788 ( -0.000 -0.000 0.000) 0.000 5.014 ( -1.372 -2.377 0.000) 2.744 5.014 ( 1.372 2.377 0.000) 2.744 5.041 ( -0.000 -0.000 0.000) 0.000 5.094 ( -0.000 -0.000 0.000) 0.000 5.107 ( -1.062 -1.840 0.000) 2.125 5.107 ( 1.062 1.840 0.000) 2.125 5.171 ( -0.000 -0.000 0.000) 0.000 5.172 ( -0.000 -0.000 0.000) 0.000 5.197 ( -2.083 -3.608 0.000) 4.166 5.197 ( 2.083 3.608 0.000) 4.166 5.351 ( -1.779 -3.081 0.000) 3.558 5.351 ( 1.779 3.081 0.000) 3.558 5.466 ( -0.000 -0.000 0.000) 0.000 5.595 ( -1.247 -2.161 0.000) 2.495 5.595 ( 1.247 2.161 0.000) 2.495 5.724 ( -2.231 -3.863 0.000) 4.461 5.724 ( 2.231 3.863 0.000) 4.461 5.815 ( 0.000 0.000 0.000) 0.000 6.044 ( 0.000 0.000 0.000) 0.000 6.048 ( -0.000 -0.000 0.000) 0.000 6.055 ( -0.960 -1.663 0.000) 1.921 6.055 ( 0.960 1.663 0.000) 1.921 6.106 ( -0.000 -0.000 0.000) 0.000 6.145 ( -1.321 -2.287 0.000) 2.641 6.145 ( 1.321 2.287 0.000) 2.641 6.243 ( -1.491 -2.582 0.000) 2.982 6.243 ( 1.491 2.582 0.000) 2.982 6.327 ( -1.484 -2.570 0.000) 2.968 6.327 ( 1.484 2.570 0.000) 2.968 6.378 ( -2.426 -4.202 0.000) 4.852 6.378 ( 2.426 4.202 0.000) 4.852 6.577 ( -0.682 -1.182 0.000) 1.365 6.577 ( 0.682 1.182 0.000) 1.365 6.579 ( -0.000 -0.000 0.000) 0.000 6.696 ( -0.000 -0.000 0.000) 0.000 6.894 ( -1.926 -3.336 0.000) 3.853 6.894 ( 1.926 3.336 0.000) 3.853 6.938 ( -0.098 -0.169 0.000) 0.196 6.938 ( 0.098 0.169 0.000) 0.196 6.944 ( -0.000 -0.000 0.000) 0.000 7.497 ( -3.720 -6.443 0.000) 7.440 7.497 ( 3.720 6.443 0.000) 7.440 7.591 ( -0.000 -0.000 0.000) 0.000 7.825 ( -4.632 -8.023 0.000) 9.264 7.825 ( 4.632 8.023 0.000) 9.264 8.066 ( -0.000 -0.000 0.000) 0.000 8.345 ( -2.624 -4.545 0.000) 5.248 8.345 ( 2.624 4.545 0.000) 5.248 8.345 ( 0.000 0.000 0.000) 0.000 8.478 ( -1.726 -2.989 0.000) 3.451 8.478 ( 1.726 2.989 0.000) 3.451 8.958 ( -0.000 -0.000 0.000) 0.000 8.965 ( -0.000 -0.000 0.000) 0.000 9.056 ( -0.000 -0.000 0.000) 0.000 9.151 ( -0.566 -0.981 0.000) 1.133 9.151 ( 0.566 0.981 0.000) 1.133 9.196 ( -0.000 -0.000 0.000) 0.000 9.268 ( -0.000 -0.000 0.000) 0.000 9.418 ( -4.826 -8.358 0.000) 9.651 9.418 ( 4.826 8.358 0.000) 9.651 9.517 ( -1.680 -2.910 0.000) 3.360 9.517 ( 1.680 2.910 0.000) 3.360 9.570 ( -0.000 -0.000 0.000) 0.000 9.689 ( -4.693 -8.129 0.000) 9.387 9.689 ( 4.693 8.129 0.000) 9.387 9.781 ( -0.000 -0.000 0.000) 0.000 10.202 ( -0.000 -0.000 0.000) 0.000 10.745 ( -0.603 -1.045 0.000) 1.206 10.745 ( 0.603 1.045 0.000) 1.206 10.913 ( -1.119 -1.939 0.000) 2.239 10.913 ( 1.119 1.939 0.000) 2.239 12.330 ( -1.961 -3.397 0.000) 3.923 12.330 ( 1.961 3.397 0.000) 3.923 12.504 ( -0.761 -1.319 0.000) 1.523 12.504 ( 0.761 1.319 0.000) 1.523 12.649 ( -0.216 -0.375 0.000) 0.433 12.649 ( 0.216 0.375 0.000) 0.433 12.750 ( -0.000 -0.000 0.000) 0.000 12.946 ( -0.000 -0.000 0.000) 0.000 13.055 ( -0.000 -0.000 0.000) 0.000 13.390 ( -0.965 -1.671 0.000) 1.929 13.390 ( 0.965 1.671 0.000) 1.929 13.434 ( -0.000 -0.000 0.000) 0.000 13.813 ( -0.000 -0.000 0.000) 0.000 14.076 ( -0.736 -1.275 0.000) 1.472 14.076 ( 0.736 1.275 0.000) 1.472 14.180 ( -0.642 -1.112 0.000) 1.284 14.180 ( 0.642 1.112 0.000) 1.284 14.251 ( -0.000 -0.000 0.000) 0.000 14.398 ( -0.968 -1.676 0.000) 1.935 14.398 ( 0.968 1.676 0.000) 1.935 14.474 ( -0.000 -0.000 0.000) 0.000 14.660 ( -0.364 -0.630 0.000) 0.727 14.660 ( 0.364 0.630 0.000) 0.727 14.948 ( -0.000 -0.000 0.000) 0.000 15.026 ( -1.664 -2.882 0.000) 3.328 15.026 ( 1.664 2.882 0.000) 3.328 15.038 ( -0.000 -0.000 0.000) 0.000 15.238 ( -0.398 -0.689 0.000) 0.796 15.238 ( 0.398 0.689 0.000) 0.796 15.248 ( -0.000 -0.000 0.000) 0.000 15.335 ( -0.000 -0.000 0.000) 0.000 15.399 ( -0.000 -0.000 0.000) 0.000 15.532 ( -1.611 -2.790 0.000) 3.221 15.532 ( 1.611 2.790 0.000) 3.221 15.630 ( -1.317 -2.280 0.000) 2.633 15.630 ( 1.317 2.280 0.000) 2.633 19.527 ( -0.000 -0.000 0.000) 0.000 19.920 ( -0.702 -1.215 0.000) 1.403 19.920 ( 0.702 1.215 0.000) 1.403 19.933 ( -0.000 -0.000 0.000) 0.000 20.057 ( -1.177 -2.039 0.000) 2.355 20.057 ( 1.177 2.039 0.000) 2.355 25.093 ( -0.000 -0.000 0.000) 0.000 25.416 ( -0.000 -0.000 0.000) 0.000 25.541 ( -1.961 -3.396 0.000) 3.922 25.541 ( 1.961 3.396 0.000) 3.922 25.745 ( -2.204 -3.817 0.000) 4.408 25.745 ( 2.204 3.817 0.000) 4.408 27.145 ( -0.000 -0.000 0.000) 0.000 27.188 ( -0.000 -0.000 0.000) 0.000 27.256 ( -0.000 -0.000 0.000) 0.000 27.262 ( -1.007 -1.745 0.000) 2.015 27.262 ( 1.007 1.745 0.000) 2.015 27.265 ( -0.389 -0.674 0.000) 0.779 27.265 ( 0.389 0.674 0.000) 0.779 27.467 ( -2.144 -3.713 0.000) 4.288 27.467 ( 2.144 3.713 0.000) 4.288 27.544 ( -0.000 -0.000 0.000) 0.000 27.563 ( -0.671 -1.163 0.000) 1.343 27.563 ( 0.671 1.163 0.000) 1.343 27.579 ( -0.000 -0.000 0.000) 0.000 27.784 ( -1.780 -3.083 0.000) 3.560 27.784 ( 1.780 3.083 0.000) 3.560 27.848 ( -2.713 -4.699 0.000) 5.426 27.848 ( 2.713 4.699 0.000) 5.426 28.006 ( -0.000 -0.000 0.000) 0.000 28.018 ( -0.000 -0.000 0.000) 0.000 28.032 ( -1.289 -2.233 0.000) 2.578 28.032 ( 1.289 2.233 0.000) 2.578 28.071 ( -0.000 -0.000 0.000) 0.000 28.175 ( -0.320 -0.553 0.000) 0.639 28.175 ( 0.320 0.553 0.000) 0.639 28.195 ( -0.768 -1.331 0.000) 1.536 28.195 ( 0.768 1.331 0.000) 1.536 28.213 ( -0.000 -0.000 0.000) 0.000 28.282 ( -1.300 -2.251 0.000) 2.600 28.282 ( 1.300 2.251 0.000) 2.600 28.488 ( -0.000 -0.000 0.000) 0.000 29.835 ( -0.000 -0.000 0.000) 0.000 30.213 ( -2.735 -4.738 0.000) 5.471 30.213 ( 2.735 4.738 0.000) 5.471 30.682 ( 0.000 0.000 0.000) 0.000 30.736 ( -2.016 -3.491 0.000) 4.031 30.736 ( 2.016 3.491 0.000) 4.031 ======================= Grid point 43 (8/14) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 14 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 0.000 -0.000 32.578) 32.578 0.810 ( 0.000 0.000 32.578) 32.578 1.459 ( 0.000 0.000 -22.654) 22.654 1.459 ( 0.000 0.000 -22.654) 22.654 1.538 ( 0.000 -0.000 62.442) 62.442 2.054 ( 0.000 0.000 1.420) 1.420 2.054 ( 0.000 0.000 1.420) 1.420 2.094 ( -0.000 -0.000 -4.895) 4.895 2.094 ( 0.000 -0.000 -4.895) 4.895 2.185 ( -0.000 0.000 18.053) 18.053 2.242 ( -0.000 0.000 4.432) 4.432 2.458 ( 0.000 0.000 1.132) 1.132 2.458 ( 0.000 0.000 1.132) 1.132 2.485 ( 0.000 0.000 -0.357) 0.357 2.485 ( 0.000 -0.000 -0.357) 0.357 2.685 ( 0.000 -0.000 -21.256) 21.256 2.742 ( -0.000 -0.000 1.858) 1.858 2.742 ( 0.000 0.000 1.858) 1.858 2.805 ( 0.000 0.000 -3.254) 3.254 2.805 ( -0.000 0.000 -3.254) 3.254 2.872 ( 0.000 0.000 14.443) 14.443 2.882 ( 0.000 0.000 2.358) 2.358 2.927 ( 0.000 0.000 -6.775) 6.775 3.018 ( 0.000 0.000 4.783) 4.783 3.136 ( 0.000 -0.000 4.516) 4.516 3.139 ( 0.000 -0.000 -13.691) 13.691 3.168 ( -0.000 -0.000 0.195) 0.195 3.168 ( 0.000 0.000 0.195) 0.195 3.183 ( 0.000 -0.000 -1.226) 1.226 3.183 ( -0.000 0.000 -1.226) 1.226 3.219 ( -0.000 0.000 2.345) 2.345 3.219 ( 0.000 0.000 2.345) 2.345 3.236 ( 0.000 0.000 0.059) 0.059 3.236 ( -0.000 0.000 0.059) 0.059 3.361 ( 0.000 0.000 -12.141) 12.141 3.372 ( -0.000 0.000 0.949) 0.949 3.372 ( 0.000 -0.000 0.949) 0.949 3.397 ( 0.000 -0.000 -3.075) 3.075 3.397 ( 0.000 -0.000 -3.075) 3.075 3.422 ( 0.000 0.000 -13.936) 13.936 3.524 ( 0.000 0.000 2.467) 2.467 3.617 ( 0.000 -0.000 4.461) 4.461 3.619 ( 0.000 -0.000 -0.560) 0.560 3.619 ( 0.000 0.000 -0.560) 0.560 3.630 ( -0.000 0.000 -2.269) 2.269 3.630 ( -0.000 0.000 -2.269) 2.269 3.634 ( -0.000 0.000 -9.677) 9.677 3.696 ( 0.000 0.000 4.830) 4.830 3.696 ( 0.000 -0.000 4.830) 4.830 3.745 ( 0.000 0.000 -7.248) 7.248 3.825 ( 0.000 0.000 10.497) 10.497 3.825 ( -0.000 0.000 10.497) 10.497 3.863 ( 0.000 -0.000 6.155) 6.155 3.863 ( 0.000 -0.000 6.155) 6.155 3.940 ( -0.000 -0.000 2.062) 2.062 4.007 ( -0.000 -0.000 -2.865) 2.865 4.055 ( -0.000 0.000 7.736) 7.736 4.055 ( 0.000 0.000 7.736) 7.736 4.127 ( 0.000 0.000 -7.285) 7.285 4.127 ( 0.000 -0.000 -7.285) 7.285 4.257 ( 0.000 0.000 1.745) 1.745 4.324 ( 0.000 0.000 -1.670) 1.670 4.324 ( 0.000 0.000 -1.670) 1.670 4.390 ( 0.000 0.000 -0.313) 0.313 4.390 ( 0.000 -0.000 -0.313) 0.313 4.454 ( 0.000 -0.000 -5.694) 5.694 4.477 ( 0.000 -0.000 -5.703) 5.703 4.568 ( -0.000 0.000 -14.290) 14.290 4.568 ( -0.000 -0.000 -14.290) 14.290 4.620 ( 0.000 -0.000 3.356) 3.356 4.620 ( 0.000 0.000 3.356) 3.356 4.648 ( 0.000 0.000 -9.157) 9.157 4.726 ( 0.000 -0.000 10.241) 10.241 4.769 ( 0.000 0.000 -1.869) 1.869 4.769 ( 0.000 0.000 -1.869) 1.869 4.856 ( -0.000 0.000 -0.579) 0.579 4.961 ( 0.000 0.000 0.582) 0.582 4.984 ( -0.000 0.000 -1.820) 1.820 5.076 ( 0.000 -0.000 -0.555) 0.555 5.079 ( 0.000 0.000 1.130) 1.130 5.169 ( 0.000 0.000 7.344) 7.344 5.294 ( 0.000 0.000 1.489) 1.489 5.294 ( 0.000 -0.000 1.489) 1.489 5.310 ( -0.000 -0.000 -4.572) 4.572 5.341 ( 0.000 -0.000 2.701) 2.701 5.341 ( -0.000 -0.000 2.701) 2.701 5.364 ( 0.000 0.000 -0.453) 0.453 5.364 ( -0.000 -0.000 -0.453) 0.453 5.414 ( 0.000 0.000 -4.665) 4.665 5.414 ( 0.000 0.000 -4.665) 4.665 5.609 ( 0.000 -0.000 0.557) 0.557 5.609 ( 0.000 0.000 0.557) 0.557 5.690 ( -0.000 0.000 -2.271) 2.271 5.690 ( 0.000 -0.000 -2.271) 2.271 5.859 ( 0.000 0.000 5.978) 5.978 5.882 ( 0.000 -0.000 8.480) 8.480 5.915 ( -0.000 -0.000 1.004) 1.004 5.915 ( 0.000 0.000 1.004) 1.004 5.932 ( 0.000 -0.000 -0.628) 0.628 5.937 ( 0.000 0.000 -0.602) 0.602 5.937 ( 0.000 0.000 -0.602) 0.602 6.064 ( 0.000 -0.000 -6.193) 6.193 6.123 ( 0.000 -0.000 2.067) 2.067 6.148 ( 0.000 0.000 5.494) 5.494 6.156 ( 0.000 -0.000 5.516) 5.516 6.156 ( 0.000 -0.000 5.516) 5.516 6.194 ( 0.000 -0.000 -3.351) 3.351 6.214 ( 0.000 -0.000 0.339) 0.339 6.214 ( -0.000 0.000 0.339) 0.339 6.260 ( 0.000 0.000 -3.314) 3.314 6.505 ( 0.000 0.000 4.655) 4.655 6.505 ( 0.000 0.000 4.655) 4.655 6.649 ( 0.000 0.000 -6.259) 6.259 6.649 ( 0.000 0.000 -6.259) 6.259 6.747 ( 0.000 0.000 2.522) 2.522 6.747 ( 0.000 0.000 2.522) 2.522 6.807 ( 0.000 -0.000 -1.389) 1.389 6.807 ( 0.000 0.000 -1.389) 1.389 7.529 ( -0.000 0.000 6.611) 6.611 7.529 ( -0.000 0.000 6.611) 6.611 7.717 ( 0.000 -0.000 -6.977) 6.977 7.717 ( 0.000 0.000 -6.977) 6.977 7.741 ( 0.000 -0.000 1.306) 1.306 7.858 ( -0.000 -0.000 -6.378) 6.378 8.202 ( -0.000 0.000 11.375) 11.375 8.355 ( 0.000 0.000 3.796) 3.796 8.355 ( -0.000 0.000 3.796) 3.796 8.433 ( -0.000 0.000 -7.493) 7.493 8.508 ( 0.000 -0.000 -8.909) 8.909 8.508 ( -0.000 0.000 -8.909) 8.909 8.681 ( 0.000 0.000 14.279) 14.279 8.856 ( -0.000 0.000 0.024) 0.024 8.856 ( 0.000 0.000 0.024) 0.024 8.881 ( 0.000 -0.000 -2.266) 2.266 8.881 ( 0.000 0.000 -2.266) 2.266 9.045 ( 0.000 0.000 -14.580) 14.580 9.118 ( 0.000 0.000 5.900) 5.900 9.292 ( 0.000 -0.000 -7.430) 7.430 9.414 ( 0.000 -0.000 4.981) 4.981 9.414 ( 0.000 0.000 4.981) 4.981 9.426 ( 0.000 0.000 4.287) 4.287 9.426 ( 0.000 0.000 4.287) 4.287 10.317 ( 0.000 0.000 8.791) 8.791 10.394 ( 0.000 -0.000 2.962) 2.962 10.394 ( 0.000 0.000 2.962) 2.962 10.441 ( 0.000 -0.000 6.216) 6.216 10.503 ( -0.000 0.000 -5.514) 5.514 10.503 ( 0.000 0.000 -5.514) 5.514 10.511 ( -0.000 0.000 -6.702) 6.702 10.572 ( 0.000 -0.000 -4.020) 4.020 12.394 ( -0.000 0.000 -2.119) 2.119 12.394 ( 0.000 0.000 -2.119) 2.119 12.436 ( 0.000 0.000 -4.559) 4.559 12.436 ( 0.000 -0.000 -4.559) 4.559 12.837 ( 0.000 -0.000 2.617) 2.617 12.932 ( -0.000 -0.000 -5.390) 5.390 12.962 ( 0.000 0.000 15.294) 15.294 12.962 ( 0.000 0.000 15.294) 15.294 13.230 ( 0.000 0.000 5.033) 5.033 13.264 ( 0.000 0.000 -8.877) 8.877 13.264 ( 0.000 0.000 -8.877) 8.877 13.320 ( 0.000 0.000 -2.573) 2.573 14.112 ( -0.000 -0.000 2.464) 2.464 14.112 ( 0.000 -0.000 2.464) 2.464 14.160 ( 0.000 -0.000 -0.129) 0.129 14.160 ( 0.000 0.000 -0.129) 0.129 14.166 ( 0.000 0.000 6.349) 6.349 14.329 ( -0.000 0.000 -6.368) 6.368 14.396 ( 0.000 -0.000 5.319) 5.319 14.396 ( 0.000 0.000 5.319) 5.319 14.604 ( 0.000 0.000 -9.396) 9.396 14.604 ( 0.000 0.000 -9.396) 9.396 15.052 ( 0.000 0.000 1.648) 1.648 15.052 ( 0.000 -0.000 1.648) 1.648 15.078 ( 0.000 0.000 -0.481) 0.481 15.078 ( -0.000 -0.000 -0.481) 0.481 15.163 ( 0.000 0.000 2.107) 2.107 15.198 ( 0.000 0.000 1.044) 1.044 15.227 ( 0.000 0.000 -1.134) 1.134 15.261 ( 0.000 -0.000 -2.099) 2.099 15.352 ( 0.000 0.000 5.361) 5.361 15.352 ( -0.000 -0.000 5.361) 5.361 15.416 ( 0.000 0.000 3.354) 3.354 15.475 ( -0.000 0.000 -4.219) 4.219 15.475 ( 0.000 0.000 -4.219) 4.219 15.496 ( -0.000 0.000 -2.950) 2.950 19.821 ( 0.000 -0.000 3.040) 3.040 19.821 ( 0.000 -0.000 3.040) 3.040 19.903 ( 0.000 -0.000 -3.323) 3.323 19.903 ( -0.000 0.000 -3.323) 3.323 19.966 ( 0.000 0.000 3.030) 3.030 20.045 ( 0.000 0.000 -3.168) 3.168 25.384 ( 0.000 -0.000 2.704) 2.704 25.384 ( -0.000 0.000 2.704) 2.704 25.454 ( -0.000 0.000 -2.798) 2.798 25.454 ( 0.000 0.000 -2.798) 2.798 26.170 ( -0.000 0.000 4.747) 4.747 26.295 ( 0.000 0.000 -4.995) 4.995 27.170 ( -0.000 0.000 0.307) 0.307 27.170 ( 0.000 0.000 0.307) 0.307 27.185 ( 0.000 0.000 -0.852) 0.852 27.185 ( -0.000 0.000 -0.852) 0.852 27.390 ( 0.000 0.000 1.191) 1.191 27.390 ( 0.000 0.000 1.191) 1.191 27.405 ( -0.000 0.000 0.025) 0.025 27.405 ( -0.000 -0.000 0.025) 0.025 27.413 ( 0.000 0.000 0.352) 0.352 27.413 ( 0.000 -0.000 0.352) 0.352 27.432 ( -0.000 0.000 -1.226) 1.226 27.432 ( -0.000 -0.000 -1.226) 1.226 27.596 ( -0.000 0.000 3.327) 3.327 27.654 ( 0.000 0.000 1.763) 1.763 27.654 ( 0.000 0.000 1.763) 1.763 27.685 ( 0.000 0.000 -3.554) 3.554 27.697 ( 0.000 0.000 -1.621) 1.621 27.697 ( 0.000 0.000 -1.621) 1.621 27.876 ( 0.000 0.000 2.667) 2.667 27.876 ( 0.000 0.000 2.667) 2.667 27.946 ( 0.000 -0.000 5.279) 5.279 27.947 ( 0.000 0.000 -2.926) 2.926 27.947 ( 0.000 0.000 -2.926) 2.926 28.093 ( 0.000 0.000 -6.683) 6.683 28.138 ( 0.000 -0.000 0.891) 0.891 28.138 ( 0.000 -0.000 0.891) 0.891 28.152 ( 0.000 0.000 -0.304) 0.304 28.152 ( 0.000 -0.000 -0.304) 0.304 28.432 ( 0.000 0.000 7.635) 7.635 28.609 ( 0.000 0.000 -6.669) 6.669 29.803 ( 0.000 -0.000 2.409) 2.409 29.882 ( 0.000 0.000 -4.143) 4.143 30.648 ( 0.000 -0.000 12.225) 12.225 30.803 ( 0.000 0.000 6.153) 6.153 30.924 ( 0.000 -0.000 -9.696) 9.696 30.958 ( -0.000 -0.000 -5.979) 5.979 ======================= Grid point 44 (9/14) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 11.771 6.796 30.281) 33.191 1.136 ( 24.200 13.972 23.069) 36.236 1.643 ( 14.778 8.532 -18.171) 24.928 1.669 ( 14.285 8.247 -21.939) 27.449 1.840 ( 25.891 14.948 39.328) 49.401 1.880 ( -8.149 -4.705 1.000) 9.462 2.006 ( -1.540 -0.889 -6.647) 6.880 2.187 ( 9.439 5.449 -1.595) 11.015 2.189 ( 6.692 3.864 -1.951) 7.970 2.395 ( 6.436 3.716 6.006) 9.555 2.401 ( 4.130 2.384 6.468) 8.036 2.465 ( 2.903 1.676 2.139) 3.976 2.473 ( 1.182 0.682 0.885) 1.627 2.492 ( 1.312 0.758 1.227) 1.950 2.516 ( 5.372 3.101 0.710) 6.243 2.693 ( -1.540 -0.889 -2.010) 2.683 2.727 ( 0.944 0.545 -10.519) 10.576 2.744 ( 0.352 0.203 2.191) 2.229 2.768 ( -2.783 -1.607 -1.942) 3.755 2.820 ( 1.756 1.014 -4.004) 4.488 2.865 ( -1.849 -1.068 -2.694) 3.438 2.869 ( 0.553 0.319 -0.467) 0.791 2.901 ( -0.908 -0.524 2.745) 2.938 2.957 ( -4.607 -2.660 5.313) 7.518 3.000 ( -9.278 -5.357 0.996) 10.760 3.050 ( -8.499 -4.907 -2.664) 10.169 3.067 ( -6.836 -3.947 -3.197) 8.516 3.092 ( -1.955 -1.129 2.135) 3.108 3.093 ( -2.962 -1.710 4.146) 5.375 3.152 ( 2.111 1.219 -10.152) 10.441 3.252 ( -4.122 -2.380 -0.353) 4.773 3.273 ( 0.201 0.116 -3.521) 3.529 3.280 ( 1.418 0.819 1.286) 2.082 3.287 ( 1.484 0.857 5.439) 5.702 3.322 ( 1.576 0.910 -2.701) 3.256 3.359 ( 1.648 0.952 -4.782) 5.146 3.384 ( 1.955 1.129 0.048) 2.258 3.409 ( 1.396 0.806 1.184) 2.000 3.421 ( 1.281 0.740 -2.961) 3.309 3.497 ( 2.356 1.360 -4.729) 5.456 3.513 ( -0.745 -0.430 1.764) 1.963 3.539 ( -3.297 -1.903 0.314) 3.820 3.608 ( -0.390 -0.225 0.124) 0.468 3.613 ( -0.898 -0.518 -1.389) 1.733 3.621 ( -0.360 -0.208 -1.329) 1.392 3.636 ( 1.446 0.835 -1.738) 2.411 3.682 ( 1.715 0.990 0.945) 2.195 3.694 ( 0.657 0.379 1.497) 1.679 3.760 ( -1.868 -1.078 -2.437) 3.255 3.784 ( 3.714 2.144 -0.803) 4.363 3.787 ( -2.754 -1.590 -5.784) 6.600 3.870 ( 9.278 5.357 -7.578) 13.123 3.898 ( 1.438 0.830 12.516) 12.626 3.956 ( 6.241 3.603 19.718) 20.994 3.983 ( 4.947 2.856 4.163) 7.068 4.016 ( -0.625 -0.361 1.181) 1.384 4.041 ( 0.737 0.425 2.587) 2.723 4.073 ( 0.327 0.189 6.022) 6.034 4.151 ( -0.087 -0.051 -4.894) 4.895 4.202 ( 2.857 1.650 -7.846) 8.511 4.271 ( 1.219 0.704 1.690) 2.199 4.281 ( -3.552 -2.051 -0.948) 4.209 4.319 ( 1.189 0.686 -1.931) 2.369 4.339 ( -3.769 -2.176 -2.493) 5.015 4.361 ( -1.941 -1.121 -4.628) 5.142 4.372 ( -1.570 -0.907 1.127) 2.135 4.411 ( -3.595 -2.075 1.074) 4.287 4.491 ( -6.150 -3.551 -11.560) 13.568 4.566 ( -3.525 -2.035 3.269) 5.220 4.586 ( -4.902 -2.830 -7.519) 9.411 4.647 ( 1.113 0.642 -4.960) 5.124 4.701 ( -4.613 -2.663 3.519) 6.384 4.716 ( 0.918 0.530 2.107) 2.358 4.722 ( 1.329 0.767 3.415) 3.744 4.785 ( -1.284 -0.741 0.485) 1.560 4.860 ( -3.524 -2.035 -0.163) 4.073 4.877 ( 1.082 0.625 -1.081) 1.653 4.879 ( -9.389 -5.421 1.254) 10.913 4.896 ( -4.315 -2.491 -2.130) 5.419 5.026 ( -6.274 -3.622 -5.894) 9.340 5.088 ( -5.741 -3.314 1.947) 6.909 5.162 ( -5.722 -3.304 -2.581) 7.094 5.206 ( -8.826 -5.096 0.985) 10.239 5.239 ( -3.850 -2.223 2.229) 4.973 5.308 ( -2.097 -1.211 -2.320) 3.354 5.380 ( 2.363 1.364 -4.121) 4.943 5.384 ( 0.886 0.512 4.280) 4.401 5.423 ( -1.843 -1.064 6.235) 6.588 5.443 ( 1.978 1.142 2.981) 3.756 5.485 ( -2.797 -1.615 1.232) 3.456 5.493 ( 4.974 2.872 -3.175) 6.562 5.593 ( -4.669 -2.696 -2.654) 6.009 5.618 ( -5.864 -3.386 1.352) 6.905 5.650 ( 0.474 0.274 -3.887) 3.926 5.782 ( -6.252 -3.609 4.856) 8.700 5.856 ( -4.027 -2.325 -0.410) 4.668 5.881 ( 0.212 0.123 1.934) 1.949 5.919 ( -0.327 -0.189 -1.650) 1.693 5.955 ( 1.657 0.957 -0.808) 2.077 5.987 ( 2.589 1.495 -1.624) 3.402 6.065 ( 5.690 3.285 8.908) 11.069 6.129 ( 0.229 0.132 2.208) 2.223 6.138 ( 0.299 0.172 6.789) 6.797 6.163 ( 1.313 0.758 -0.311) 1.548 6.173 ( 2.108 1.217 1.995) 3.147 6.210 ( 3.574 2.063 4.462) 6.078 6.264 ( 4.151 2.397 -1.745) 5.101 6.281 ( 4.792 2.767 1.477) 5.727 6.314 ( 6.661 3.846 -3.765) 8.563 6.373 ( 8.446 4.876 -8.496) 12.934 6.483 ( -2.078 -1.200 3.697) 4.408 6.486 ( -1.556 -0.899 3.235) 3.701 6.607 ( -2.755 -1.591 -5.017) 5.941 6.624 ( -2.542 -1.468 -6.455) 7.091 6.774 ( 2.533 1.462 1.620) 3.344 6.779 ( 2.455 1.417 2.858) 4.025 6.806 ( 0.995 0.575 0.109) 1.154 6.870 ( 4.471 2.581 -3.301) 6.128 7.265 ( -14.097 -8.139 7.046) 17.737 7.359 ( -7.839 -4.526 -2.420) 9.370 7.537 ( 0.733 0.423 5.271) 5.338 7.671 ( -6.631 -3.828 5.889) 9.660 7.700 ( -3.215 -1.856 -2.722) 4.604 8.041 ( -6.099 -3.521 -19.457) 20.692 8.275 ( -4.558 -2.631 5.981) 7.967 8.278 ( 6.933 4.003 13.477) 15.676 8.459 ( 2.171 1.253 0.780) 2.625 8.467 ( 0.725 0.419 -4.714) 4.788 8.607 ( 4.661 2.691 -5.389) 7.617 8.642 ( 12.251 7.073 -14.722) 20.417 8.722 ( 3.723 2.150 8.933) 9.914 8.849 ( -0.607 -0.350 2.091) 2.205 8.850 ( 0.844 0.487 -0.137) 0.984 8.920 ( 3.592 2.074 -4.321) 5.990 8.942 ( 4.354 2.514 -2.923) 5.815 9.059 ( 0.225 0.130 -14.397) 14.399 9.078 ( -1.848 -1.067 2.099) 2.993 9.196 ( -5.878 -3.394 -6.442) 9.358 9.445 ( 1.672 0.965 5.141) 5.492 9.454 ( 2.459 1.420 6.108) 6.736 9.474 ( 3.122 1.802 3.784) 5.226 9.504 ( 5.536 3.196 3.041) 7.079 10.209 ( -12.999 -7.505 5.506) 15.987 10.212 ( -8.467 -4.888 5.557) 11.245 10.385 ( -7.566 -4.368 -2.465) 9.078 10.398 ( -3.146 -1.816 -4.381) 5.691 10.490 ( 2.180 1.259 -0.477) 2.562 10.500 ( 3.996 2.307 1.058) 4.734 10.585 ( 3.299 1.905 -2.463) 4.536 10.653 ( 7.285 4.206 -5.481) 10.040 12.373 ( -1.836 -1.060 -0.530) 2.186 12.390 ( -0.190 -0.110 -1.463) 1.480 12.436 ( -0.293 -0.169 -4.994) 5.006 12.444 ( 0.587 0.339 -4.823) 4.871 12.757 ( -4.466 -2.579 3.718) 6.358 12.883 ( -3.350 -1.934 -6.667) 7.707 12.954 ( -0.861 -0.497 15.497) 15.529 13.042 ( 4.646 2.682 13.760) 14.768 13.094 ( -7.692 -4.441 11.886) 14.838 13.263 ( -0.933 -0.539 -8.682) 8.749 13.305 ( 0.099 0.057 -5.911) 5.912 13.334 ( 4.100 2.367 -7.845) 9.163 14.096 ( -0.574 -0.331 4.716) 4.762 14.127 ( -0.099 -0.057 2.583) 2.586 14.174 ( 2.195 1.267 0.267) 2.549 14.178 ( 1.186 0.684 1.621) 2.122 14.209 ( 2.890 1.669 1.463) 3.644 14.273 ( -3.417 -1.973 -0.148) 3.948 14.318 ( -5.763 -3.327 6.230) 9.116 14.413 ( 0.604 0.349 -0.234) 0.736 14.546 ( -4.535 -2.618 -10.591) 11.815 14.587 ( -1.446 -0.835 -9.482) 9.627 14.782 ( -12.031 -6.946 21.708) 25.772 15.017 ( -1.467 -0.847 -0.327) 1.725 15.068 ( 1.138 0.657 1.672) 2.127 15.082 ( 0.422 0.243 0.854) 0.983 15.167 ( -1.306 -0.754 4.029) 4.301 15.199 ( 0.390 0.225 -2.308) 2.352 15.238 ( 0.986 0.569 -1.770) 2.104 15.269 ( -0.882 -0.509 -0.838) 1.319 15.329 ( -0.669 -0.386 2.203) 2.334 15.391 ( -3.608 -2.083 -1.985) 4.615 15.423 ( 3.796 2.192 3.938) 5.892 15.449 ( 2.259 1.304 4.273) 5.007 15.515 ( 3.149 1.818 -3.157) 4.816 15.564 ( 2.584 1.492 -4.258) 5.199 19.746 ( -4.822 -2.784 3.587) 6.624 19.839 ( 1.528 0.882 2.686) 3.214 19.866 ( -2.094 -1.209 -6.580) 7.010 19.914 ( 0.877 0.506 -3.005) 3.171 19.986 ( 0.802 0.463 2.527) 2.691 20.058 ( 0.421 0.243 -3.011) 3.050 25.350 ( -2.579 -1.489 3.578) 4.656 25.392 ( -0.806 -0.465 2.123) 2.318 25.456 ( 1.532 0.884 -3.059) 3.534 25.475 ( 1.322 0.763 -2.670) 3.075 25.852 ( -12.601 -7.275 15.248) 21.077 26.103 ( -11.891 -6.865 -7.077) 15.446 27.176 ( 0.450 0.260 1.343) 1.440 27.198 ( 1.876 1.083 -0.055) 2.167 27.225 ( 2.755 1.590 -0.869) 3.297 27.233 ( 2.019 1.166 -2.064) 3.114 27.328 ( -3.897 -2.250 1.306) 4.685 27.356 ( -3.031 -1.750 -0.702) 3.569 27.375 ( -0.236 -0.136 2.420) 2.435 27.408 ( 0.894 0.516 -0.173) 1.047 27.419 ( 0.000 0.000 2.351) 2.351 27.478 ( 3.037 1.754 -1.952) 4.014 27.564 ( 2.653 1.532 -0.764) 3.157 27.574 ( 7.439 4.295 -1.928) 8.803 27.601 ( 1.018 0.588 1.558) 1.951 27.648 ( -2.318 -1.338 -1.121) 2.902 27.717 ( 3.317 1.915 0.519) 3.865 27.727 ( 1.422 0.821 -0.562) 1.736 27.754 ( 7.979 4.606 1.122) 9.281 27.785 ( 6.203 3.581 -0.925) 7.222 27.885 ( -2.795 -1.614 1.991) 3.793 27.889 ( 2.678 1.546 1.017) 3.255 27.910 ( 1.810 1.045 2.536) 3.286 27.970 ( 2.187 1.263 -1.608) 2.994 28.008 ( 3.931 2.270 1.008) 4.650 28.080 ( -0.109 -0.063 -4.086) 4.088 28.152 ( 1.224 0.707 1.076) 1.776 28.162 ( 1.059 0.612 0.266) 1.252 28.175 ( 1.679 0.969 0.260) 1.956 28.183 ( 2.536 1.464 -0.092) 2.930 28.408 ( -2.258 -1.304 6.904) 7.380 28.573 ( -2.992 -1.728 -6.440) 7.308 29.888 ( 1.080 0.624 -0.249) 1.272 30.033 ( 13.365 7.717 -15.462) 21.846 30.563 ( -6.780 -3.914 12.897) 15.087 30.739 ( -5.415 -3.126 6.743) 9.196 30.853 ( -5.703 -3.293 -10.242) 12.177 30.909 ( -4.142 -2.392 -6.540) 8.102 ======================= Grid point 45 (10/14) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 10.790 6.230 15.151) 19.616 1.714 ( 19.699 11.373 10.099) 24.888 1.798 ( 5.460 3.153 -5.227) 8.190 1.906 ( 4.429 2.557 -26.139) 26.635 1.909 ( -0.704 -0.407 -12.371) 12.398 2.085 ( 15.291 8.828 -13.407) 22.170 2.302 ( 4.155 2.399 -2.277) 5.311 2.344 ( -0.077 -0.045 -4.143) 4.144 2.385 ( 0.849 0.490 1.756) 2.011 2.395 ( 1.429 0.825 1.907) 2.522 2.426 ( 1.858 1.073 1.795) 2.797 2.452 ( -3.587 -2.071 -0.873) 4.233 2.562 ( 0.632 0.365 7.190) 7.227 2.602 ( -1.965 -1.134 2.246) 3.192 2.611 ( 19.079 11.015 11.285) 24.752 2.672 ( 3.130 1.807 0.299) 3.626 2.695 ( -3.940 -2.275 -3.261) 5.597 2.730 ( -2.656 -1.533 1.081) 3.252 2.747 ( -2.404 -1.388 3.175) 4.217 2.797 ( -0.415 -0.239 -0.714) 0.860 2.800 ( -5.064 -2.924 -3.304) 6.716 2.817 ( -4.026 -2.324 -0.562) 4.682 2.854 ( -6.258 -3.613 -0.259) 7.230 2.854 ( -3.050 -1.761 -0.384) 3.542 2.901 ( 3.301 1.906 7.382) 8.308 2.964 ( -2.398 -1.384 5.025) 5.737 3.029 ( 2.116 1.222 2.729) 3.663 3.075 ( 3.472 2.005 2.363) 4.654 3.142 ( 3.817 2.204 6.352) 7.731 3.206 ( 2.203 1.272 -4.498) 5.167 3.265 ( 3.739 2.159 5.780) 7.215 3.301 ( 10.708 6.182 -7.767) 14.601 3.316 ( 3.761 2.171 -5.708) 7.172 3.329 ( 4.041 2.333 1.653) 4.950 3.369 ( 0.249 0.144 -3.359) 3.371 3.397 ( 1.239 0.715 -3.426) 3.713 3.424 ( 0.422 0.244 -2.462) 2.510 3.443 ( 0.384 0.221 0.211) 0.491 3.443 ( 2.703 1.560 -2.213) 3.826 3.499 ( -1.694 -0.978 -3.931) 4.391 3.514 ( 1.321 0.763 1.182) 1.930 3.539 ( 4.046 2.336 -0.232) 4.678 3.580 ( -0.375 -0.216 1.662) 1.718 3.614 ( -0.322 -0.186 0.192) 0.418 3.630 ( 1.701 0.982 1.164) 2.283 3.661 ( 0.302 0.174 -1.670) 1.706 3.699 ( -1.004 -0.580 -2.768) 3.001 3.704 ( 1.181 0.682 -1.528) 2.048 3.736 ( 2.017 1.165 0.027) 2.330 3.769 ( 2.001 1.156 -2.553) 3.443 3.914 ( -3.970 -2.292 6.168) 7.685 3.933 ( 4.192 2.420 10.794) 11.829 3.944 ( 4.769 2.753 1.572) 5.727 4.027 ( -3.093 -1.785 0.642) 3.628 4.029 ( -1.033 -0.596 2.131) 2.442 4.050 ( -2.764 -1.596 -2.470) 4.036 4.100 ( 3.272 1.889 -0.983) 3.904 4.113 ( 4.878 2.816 1.720) 5.889 4.156 ( -4.036 -2.330 -2.249) 5.175 4.164 ( 4.673 2.698 -1.302) 5.551 4.211 ( -4.330 -2.500 3.919) 6.352 4.264 ( -5.702 -3.292 0.109) 6.584 4.266 ( -2.355 -1.360 -0.870) 2.855 4.312 ( -1.281 -0.740 -2.336) 2.765 4.343 ( -0.397 -0.229 4.135) 4.160 4.365 ( -0.248 -0.143 -0.368) 0.467 4.385 ( -3.131 -1.808 -2.541) 4.420 4.431 ( 3.918 2.262 -5.316) 6.980 4.450 ( -3.191 -1.842 0.837) 3.778 4.491 ( -0.254 -0.147 1.542) 1.570 4.510 ( -10.235 -5.909 5.361) 12.977 4.611 ( -4.993 -2.883 -3.453) 6.720 4.633 ( -3.108 -1.794 0.934) 3.708 4.713 ( -3.925 -2.266 1.623) 4.813 4.720 ( -3.609 -2.083 -2.254) 4.737 4.774 ( 2.011 1.161 -7.184) 7.550 4.780 ( -1.017 -0.587 1.682) 2.052 4.822 ( -8.725 -5.037 -3.907) 10.806 4.841 ( -5.872 -3.390 -8.422) 10.812 4.885 ( -7.343 -4.239 -5.496) 10.104 4.977 ( 0.550 0.318 4.970) 5.010 5.052 ( -0.694 -0.401 9.736) 9.769 5.113 ( -1.190 -0.687 -3.076) 3.369 5.156 ( -4.579 -2.643 2.221) 5.734 5.279 ( -4.834 -2.791 2.325) 6.047 5.344 ( -3.706 -2.140 -1.312) 4.476 5.349 ( 0.256 0.148 6.947) 6.953 5.396 ( -1.615 -0.932 3.239) 3.738 5.447 ( 0.951 0.549 8.577) 8.647 5.466 ( -4.514 -2.606 -2.608) 5.828 5.506 ( -1.229 -0.710 -1.817) 2.305 5.523 ( -1.943 -1.122 3.807) 4.419 5.581 ( -4.135 -2.387 2.472) 5.377 5.606 ( 3.580 2.067 -5.662) 7.011 5.689 ( 1.419 0.819 -3.172) 3.570 5.772 ( -2.715 -1.567 -3.047) 4.372 5.843 ( -3.492 -2.016 1.663) 4.361 5.879 ( -3.390 -1.957 -3.168) 5.036 6.012 ( 3.214 1.856 0.742) 3.785 6.053 ( 2.673 1.543 -0.983) 3.239 6.105 ( -0.863 -0.498 7.887) 7.949 6.129 ( 0.209 0.120 2.854) 2.864 6.151 ( -1.875 -1.083 -0.751) 2.292 6.192 ( 3.614 2.086 8.082) 9.095 6.228 ( 1.746 1.008 1.499) 2.513 6.283 ( 2.419 1.397 5.667) 6.318 6.296 ( -2.232 -1.289 1.779) 3.132 6.363 ( 0.578 0.333 2.813) 2.891 6.394 ( 1.200 0.693 -2.523) 2.879 6.451 ( -0.515 -0.298 -1.525) 1.637 6.501 ( 4.309 2.488 -8.054) 9.467 6.509 ( 3.561 2.056 -7.031) 8.145 6.547 ( -3.203 -1.850 -3.804) 5.306 6.561 ( -1.722 -0.994 -3.323) 3.872 6.807 ( 1.815 1.048 3.943) 4.466 6.855 ( 3.987 2.302 0.032) 4.604 6.891 ( 3.431 1.981 0.783) 4.038 6.942 ( 1.260 0.728 -2.653) 3.026 7.089 ( -2.933 -1.693 7.386) 8.125 7.293 ( 1.001 0.578 -8.101) 8.183 7.490 ( -6.863 -3.962 9.950) 12.720 7.568 ( 2.053 1.185 1.367) 2.737 7.640 ( -2.189 -1.264 -3.377) 4.219 7.857 ( -8.026 -4.634 -17.912) 20.167 8.234 ( 1.683 0.971 8.301) 8.526 8.419 ( 1.904 1.099 14.162) 14.331 8.428 ( 2.219 1.281 -0.309) 2.580 8.527 ( -7.561 -4.365 7.251) 11.349 8.542 ( 1.982 1.144 0.210) 2.298 8.799 ( 1.982 1.144 -0.670) 2.384 8.824 ( 1.725 0.996 5.512) 5.861 8.876 ( 4.569 2.638 -13.778) 14.754 8.923 ( 4.571 2.639 -1.562) 5.504 8.994 ( -4.596 -2.654 -13.471) 14.479 9.018 ( 3.623 2.092 -5.451) 6.871 9.049 ( 3.895 2.249 -1.065) 4.622 9.078 ( 1.664 0.961 -3.867) 4.318 9.116 ( -0.996 -0.575 -9.548) 9.617 9.405 ( -6.402 -3.696 7.950) 10.856 9.477 ( 1.355 0.782 3.941) 4.241 9.581 ( 4.940 2.852 6.064) 8.325 9.627 ( 4.345 2.509 2.128) 5.450 9.904 ( -15.563 -8.985 2.482) 18.141 9.947 ( -8.219 -4.745 0.438) 9.500 10.282 ( -2.134 -1.232 3.028) 3.904 10.350 ( -1.310 -0.756 -2.511) 2.931 10.531 ( 1.253 0.724 -4.970) 5.176 10.537 ( 0.531 0.307 -3.149) 3.209 10.710 ( 5.361 3.095 1.955) 6.492 10.807 ( 5.520 3.187 -5.112) 8.171 12.320 ( -2.395 -1.383 2.559) 3.768 12.389 ( 0.075 0.043 -0.695) 0.701 12.417 ( -1.141 -0.659 -5.005) 5.175 12.457 ( 0.502 0.290 -4.873) 4.908 12.682 ( -2.024 -1.169 1.166) 2.612 12.817 ( -2.038 -1.177 -9.531) 9.817 12.904 ( -2.950 -1.703 15.246) 15.622 12.997 ( -1.090 -0.629 16.945) 16.991 13.132 ( 3.033 1.751 13.485) 13.932 13.228 ( -1.444 -0.833 -9.655) 9.798 13.336 ( 1.819 1.050 -8.942) 9.186 13.419 ( 2.925 1.689 -5.861) 6.764 14.083 ( -3.032 -1.751 5.988) 6.937 14.093 ( 0.082 0.048 6.734) 6.735 14.184 ( -1.464 -0.845 3.723) 4.089 14.215 ( -0.533 -0.308 2.677) 2.747 14.222 ( -1.150 -0.664 4.825) 5.004 14.265 ( 4.162 2.403 -1.877) 5.160 14.279 ( 2.707 1.563 -4.099) 5.155 14.409 ( -1.166 -0.673 -2.014) 2.422 14.444 ( -3.665 -2.116 -11.715) 12.456 14.544 ( -2.243 -1.295 -1.728) 3.114 14.632 ( -2.816 -1.626 15.525) 15.862 15.022 ( 1.210 0.698 -3.931) 4.171 15.094 ( 0.671 0.388 2.184) 2.317 15.097 ( 0.708 0.409 2.241) 2.385 15.139 ( -1.008 -0.582 4.624) 4.769 15.180 ( -1.252 -0.723 -1.826) 2.329 15.243 ( -0.791 -0.457 -0.393) 0.994 15.251 ( 0.114 0.066 -2.040) 2.044 15.314 ( -0.899 -0.519 -0.979) 1.427 15.334 ( -1.287 -0.743 -1.039) 1.813 15.501 ( 2.086 1.204 2.907) 3.775 15.510 ( 3.563 2.057 2.556) 4.844 15.580 ( 1.959 1.131 -2.448) 3.333 15.599 ( 0.478 0.276 -4.120) 4.157 19.653 ( -2.943 -1.699 5.172) 6.189 19.827 ( -1.252 -0.723 -8.653) 8.773 19.881 ( 1.892 1.092 2.014) 2.972 19.939 ( 1.286 0.742 -1.786) 2.322 19.988 ( -0.530 -0.306 1.399) 1.527 20.057 ( -0.402 -0.232 -3.431) 3.463 25.289 ( -2.297 -1.326 3.859) 4.683 25.337 ( -2.877 -1.661 0.435) 3.350 25.499 ( 0.655 0.378 -0.224) 0.789 25.533 ( 4.197 2.423 -3.431) 5.938 25.705 ( -2.407 -1.390 8.352) 8.802 25.883 ( -7.130 -4.116 -5.847) 10.097 27.186 ( 0.563 0.325 2.119) 2.217 27.216 ( -2.169 -1.252 -0.026) 2.505 27.273 ( 2.173 1.255 -0.086) 2.511 27.276 ( -2.095 -1.210 -0.755) 2.535 27.298 ( 3.005 1.735 -0.719) 3.543 27.313 ( 3.388 1.956 -1.067) 4.055 27.391 ( 1.325 0.765 2.840) 3.226 27.424 ( 0.279 0.161 3.656) 3.671 27.428 ( 0.641 0.370 1.427) 1.607 27.508 ( -0.994 -0.574 1.477) 1.871 27.546 ( -4.396 -2.538 0.541) 5.104 27.560 ( -0.814 -0.470 -2.666) 2.826 27.634 ( -0.824 -0.476 0.925) 1.327 27.703 ( -0.330 -0.191 -3.671) 3.691 27.726 ( 0.357 0.206 1.588) 1.641 27.774 ( 6.232 3.598 -3.485) 7.995 27.850 ( -1.303 -0.752 6.240) 6.419 27.899 ( 3.880 2.240 0.925) 4.575 27.908 ( 4.915 2.837 -0.713) 5.719 27.957 ( 1.433 0.827 1.151) 2.016 27.976 ( 2.246 1.297 -2.028) 3.292 28.025 ( 2.028 1.171 -3.677) 4.359 28.099 ( 4.151 2.397 0.019) 4.793 28.123 ( 3.803 2.196 -1.879) 4.776 28.183 ( 1.088 0.628 0.767) 1.472 28.192 ( 1.217 0.703 0.413) 1.465 28.204 ( 1.202 0.694 1.612) 2.128 28.253 ( 3.207 1.851 -1.813) 4.122 28.341 ( -3.244 -1.873 5.622) 6.755 28.486 ( -4.306 -2.486 -5.911) 7.724 29.957 ( 5.035 2.907 9.152) 10.843 30.293 ( 9.932 5.734 -17.338) 20.788 30.388 ( -7.613 -4.395 13.013) 15.704 30.584 ( -7.258 -4.191 8.360) 11.838 30.694 ( -7.810 -4.509 -11.334) 14.484 30.793 ( -5.261 -3.038 -7.982) 10.031 ======================= Grid point 46 (11/14) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 0.000 0.000 -1.744) 1.744 1.844 ( -2.462 -1.421 -25.395) 25.554 1.844 ( 2.462 1.421 -15.343) 15.604 1.848 ( 0.000 0.000 -7.866) 7.866 2.215 ( -0.000 -0.000 5.370) 5.370 2.271 ( 0.000 0.000 -2.586) 2.586 2.288 ( 0.000 0.000 7.638) 7.638 2.358 ( -0.000 -0.000 -2.288) 2.288 2.372 ( 0.000 0.000 4.220) 4.220 2.374 ( 0.000 0.000 -0.528) 0.528 2.391 ( 0.000 0.000 -2.542) 2.542 2.490 ( 0.000 0.000 -0.717) 0.717 2.527 ( -0.000 -0.000 -4.972) 4.972 2.543 ( 0.000 0.000 -6.790) 6.790 2.632 ( 0.000 0.000 0.493) 0.493 2.633 ( 0.000 0.000 0.879) 0.879 2.680 ( 0.000 0.000 1.545) 1.545 2.714 ( 0.000 0.000 2.043) 2.043 2.721 ( -0.000 -0.000 -1.983) 1.983 2.742 ( 0.000 0.000 -1.104) 1.104 2.755 ( 0.000 0.000 -0.005) 0.005 2.805 ( 0.000 0.000 -1.022) 1.022 2.836 ( 0.000 0.000 -0.715) 0.715 2.866 ( 0.000 0.000 -4.350) 4.350 2.917 ( 0.000 0.000 6.212) 6.212 3.000 ( 0.000 0.000 1.871) 1.871 3.081 ( 0.000 0.000 10.799) 10.799 3.145 ( 0.000 0.000 5.923) 5.923 3.157 ( 0.000 0.000 11.058) 11.058 3.264 ( 0.000 0.000 -5.151) 5.151 3.334 ( 0.000 0.000 -2.229) 2.229 3.361 ( 0.000 0.000 -5.286) 5.286 3.387 ( 0.000 0.000 1.371) 1.371 3.420 ( 0.000 0.000 2.973) 2.973 3.439 ( 0.000 0.000 -1.731) 1.731 3.443 ( 0.000 0.000 1.234) 1.234 3.454 ( 0.000 0.000 1.016) 1.016 3.475 ( 0.000 0.000 -5.101) 5.101 3.480 ( 0.000 0.000 -2.578) 2.578 3.491 ( -0.000 -0.000 -1.541) 1.541 3.539 ( 0.000 0.000 1.402) 1.402 3.603 ( 0.000 0.000 -2.926) 2.926 3.605 ( -0.000 -0.000 2.206) 2.206 3.607 ( 0.000 0.000 6.755) 6.755 3.665 ( 0.000 0.000 3.607) 3.607 3.678 ( 0.000 0.000 -1.795) 1.795 3.701 ( 0.000 0.000 -2.578) 2.578 3.733 ( 0.000 0.000 -2.093) 2.093 3.795 ( 0.000 0.000 -3.601) 3.601 3.864 ( 0.000 0.000 0.551) 0.551 3.867 ( -0.000 -0.000 0.545) 0.545 3.876 ( 0.000 0.000 -1.688) 1.688 3.975 ( -0.000 -0.000 5.466) 5.466 3.981 ( 0.000 0.000 4.782) 4.782 4.034 ( 0.000 0.000 -1.655) 1.655 4.058 ( 0.000 0.000 9.065) 9.065 4.076 ( 0.000 0.000 7.195) 7.195 4.088 ( 0.000 0.000 -0.547) 0.547 4.122 ( 0.000 0.000 -1.302) 1.302 4.157 ( -0.000 -0.000 -2.139) 2.139 4.165 ( -0.000 -0.000 -5.016) 5.016 4.178 ( 0.000 0.000 -2.680) 2.680 4.193 ( 0.000 0.000 -5.039) 5.039 4.230 ( 0.000 0.000 5.824) 5.824 4.344 ( 0.000 0.000 5.512) 5.512 4.347 ( -0.000 -0.000 -0.684) 0.684 4.379 ( 0.000 0.000 -0.793) 0.793 4.401 ( 0.000 0.000 -3.508) 3.508 4.423 ( 0.000 0.000 3.506) 3.506 4.525 ( 0.000 0.000 -9.670) 9.670 4.542 ( 0.000 0.000 0.224) 0.224 4.560 ( 0.000 0.000 7.313) 7.313 4.571 ( -0.000 -0.000 4.002) 4.002 4.665 ( 0.000 0.000 -3.585) 3.585 4.698 ( 0.000 0.000 -5.706) 5.706 4.707 ( -0.000 -0.000 -2.262) 2.262 4.739 ( 0.000 0.000 0.089) 0.089 4.753 ( 0.000 0.000 -5.918) 5.918 4.781 ( -0.000 -0.000 -7.512) 7.512 4.812 ( 0.000 0.000 -8.126) 8.126 5.020 ( -0.000 -0.000 8.522) 8.522 5.035 ( 0.000 0.000 2.833) 2.833 5.035 ( 0.000 0.000 6.372) 6.372 5.174 ( 0.000 0.000 2.829) 2.829 5.193 ( 0.000 0.000 2.088) 2.088 5.200 ( -0.000 -0.000 -0.097) 0.097 5.342 ( 0.000 0.000 4.104) 4.104 5.391 ( -0.000 -0.000 10.290) 10.290 5.410 ( 0.000 0.000 4.973) 4.973 5.452 ( 0.000 0.000 2.040) 2.040 5.481 ( 0.000 0.000 -2.088) 2.088 5.497 ( 0.000 0.000 6.746) 6.746 5.627 ( 0.000 0.000 -4.143) 4.143 5.644 ( 0.000 0.000 -2.600) 2.600 5.714 ( -0.000 -0.000 -8.112) 8.112 5.741 ( 0.000 0.000 -4.062) 4.062 5.787 ( 0.000 0.000 1.990) 1.990 5.816 ( 0.000 0.000 -2.715) 2.715 6.073 ( -0.000 -0.000 1.625) 1.625 6.074 ( 0.000 0.000 3.526) 3.526 6.109 ( 0.000 0.000 -0.684) 0.684 6.110 ( 0.000 0.000 0.941) 0.941 6.119 ( 0.000 0.000 5.799) 5.799 6.203 ( 0.000 0.000 -0.394) 0.394 6.261 ( 0.000 0.000 6.618) 6.618 6.298 ( 0.000 0.000 6.072) 6.072 6.301 ( 0.000 0.000 5.063) 5.063 6.347 ( 0.000 0.000 3.529) 3.529 6.420 ( 0.000 0.000 -7.094) 7.094 6.442 ( 0.000 0.000 -4.416) 4.416 6.518 ( 0.000 0.000 0.214) 0.214 6.528 ( 0.000 0.000 -1.399) 1.399 6.545 ( 0.000 0.000 -6.738) 6.738 6.553 ( 0.000 0.000 -8.791) 8.791 6.845 ( 0.000 0.000 2.636) 2.636 6.915 ( 0.000 0.000 -1.928) 1.928 6.921 ( 0.000 0.000 -0.048) 0.048 6.944 ( 0.000 0.000 -0.113) 0.113 7.073 ( 0.000 0.000 9.019) 9.019 7.320 ( -0.000 -0.000 -11.945) 11.945 7.405 ( 0.000 0.000 10.556) 10.556 7.611 ( 0.000 0.000 -2.258) 2.258 7.614 ( 0.000 0.000 -1.644) 1.644 7.740 ( 0.000 0.000 -16.047) 16.047 8.342 ( 0.000 0.000 7.896) 7.896 8.347 ( -0.000 -0.000 10.446) 10.446 8.409 ( 0.000 0.000 4.850) 4.850 8.493 ( 0.000 0.000 15.845) 15.845 8.566 ( 0.000 0.000 -5.166) 5.166 8.810 ( 0.000 0.000 -3.522) 3.522 8.847 ( 0.000 0.000 12.328) 12.328 8.913 ( 0.000 0.000 -11.394) 11.394 8.946 ( 0.000 0.000 -16.606) 16.606 9.010 ( 0.000 0.000 -3.589) 3.589 9.058 ( 0.000 0.000 -3.723) 3.723 9.087 ( -0.000 -0.000 -4.807) 4.807 9.116 ( 0.000 0.000 -7.651) 7.651 9.119 ( 0.000 0.000 -9.291) 9.291 9.281 ( 0.000 0.000 11.261) 11.261 9.516 ( 0.000 0.000 -6.985) 6.985 9.641 ( 0.000 0.000 12.392) 12.392 9.649 ( 0.000 0.000 7.094) 7.094 9.706 ( -0.000 -0.000 3.303) 3.303 9.854 ( 0.000 0.000 -1.774) 1.774 10.259 ( 0.000 0.000 4.222) 4.222 10.335 ( 0.000 0.000 -1.885) 1.885 10.542 ( 0.000 0.000 -3.421) 3.421 10.545 ( 0.000 0.000 -6.123) 6.123 10.775 ( 0.000 0.000 2.142) 2.142 10.873 ( 0.000 0.000 -5.145) 5.145 12.289 ( 0.000 0.000 3.883) 3.883 12.391 ( 0.000 0.000 -0.360) 0.360 12.401 ( 0.000 0.000 -4.946) 4.946 12.463 ( 0.000 0.000 -4.797) 4.797 12.661 ( 0.000 0.000 -0.305) 0.305 12.795 ( 0.000 0.000 -11.185) 11.185 12.868 ( 0.000 0.000 15.884) 15.884 12.990 ( 0.000 0.000 17.832) 17.832 13.170 ( 0.000 0.000 13.814) 13.814 13.209 ( 0.000 0.000 -11.119) 11.119 13.361 ( 0.000 0.000 -9.490) 9.490 13.454 ( 0.000 0.000 -4.930) 4.930 14.040 ( 0.000 0.000 8.104) 8.104 14.092 ( 0.000 0.000 8.903) 8.903 14.164 ( 0.000 0.000 2.869) 2.869 14.212 ( 0.000 0.000 2.140) 2.140 14.213 ( 0.000 0.000 1.066) 1.066 14.317 ( 0.000 0.000 -4.894) 4.894 14.354 ( -0.000 -0.000 -5.711) 5.711 14.360 ( 0.000 0.000 1.676) 1.676 14.400 ( 0.000 0.000 -12.079) 12.079 14.509 ( 0.000 0.000 6.737) 6.737 14.607 ( 0.000 0.000 7.120) 7.120 15.042 ( 0.000 0.000 -11.344) 11.344 15.093 ( 0.000 0.000 5.683) 5.683 15.107 ( 0.000 0.000 2.416) 2.416 15.125 ( 0.000 0.000 5.606) 5.606 15.173 ( 0.000 0.000 2.955) 2.955 15.231 ( 0.000 0.000 -2.039) 2.039 15.254 ( 0.000 0.000 -1.870) 1.870 15.301 ( 0.000 0.000 -1.444) 1.444 15.320 ( 0.000 0.000 -0.348) 0.348 15.529 ( 0.000 0.000 1.323) 1.323 15.563 ( 0.000 0.000 0.628) 0.628 15.594 ( 0.000 0.000 -3.449) 3.449 15.600 ( 0.000 0.000 -1.910) 1.910 19.620 ( 0.000 0.000 6.027) 6.027 19.812 ( 0.000 0.000 -9.031) 9.031 19.907 ( 0.000 0.000 1.891) 1.891 19.967 ( 0.000 0.000 2.657) 2.657 19.969 ( -0.000 -0.000 -2.883) 2.883 20.050 ( 0.000 0.000 -3.845) 3.845 25.261 ( 0.000 0.000 3.513) 3.513 25.299 ( 0.000 0.000 0.434) 0.434 25.506 ( 0.000 0.000 1.745) 1.745 25.597 ( 0.000 0.000 -5.440) 5.440 25.684 ( 0.000 0.000 4.871) 4.871 25.791 ( 0.000 0.000 -3.590) 3.590 27.186 ( 0.000 0.000 0.885) 0.885 27.203 ( 0.000 0.000 -0.448) 0.448 27.231 ( 0.000 0.000 2.540) 2.540 27.286 ( 0.000 0.000 -2.058) 2.058 27.402 ( 0.000 0.000 0.198) 0.198 27.403 ( 0.000 0.000 1.863) 1.863 27.408 ( -0.000 -0.000 0.738) 0.738 27.413 ( -0.000 -0.000 -0.190) 0.190 27.439 ( 0.000 0.000 3.198) 3.198 27.457 ( 0.000 0.000 2.160) 2.160 27.464 ( 0.000 0.000 1.530) 1.530 27.529 ( 0.000 0.000 1.615) 1.615 27.611 ( 0.000 0.000 -1.507) 1.507 27.690 ( 0.000 0.000 -4.708) 4.708 27.773 ( 0.000 0.000 8.435) 8.435 27.803 ( 0.000 0.000 0.071) 0.071 27.887 ( 0.000 0.000 -5.590) 5.590 27.949 ( 0.000 0.000 1.160) 1.160 27.963 ( 0.000 0.000 -5.109) 5.109 27.969 ( -0.000 -0.000 -0.582) 0.582 27.970 ( 0.000 0.000 2.076) 2.076 28.052 ( 0.000 0.000 -4.536) 4.536 28.164 ( 0.000 0.000 1.056) 1.056 28.186 ( -0.000 -0.000 -0.541) 0.541 28.190 ( -0.000 -0.000 -0.221) 0.221 28.195 ( 0.000 0.000 -1.056) 1.056 28.234 ( 0.000 0.000 2.740) 2.740 28.288 ( 0.000 0.000 4.508) 4.508 28.303 ( 0.000 0.000 -2.493) 2.493 28.419 ( 0.000 0.000 -5.826) 5.826 30.052 ( 0.000 0.000 16.339) 16.339 30.275 ( 0.000 0.000 9.602) 9.602 30.480 ( -0.000 -0.000 -17.225) 17.225 30.482 ( 0.000 0.000 9.869) 9.869 30.529 ( 0.000 0.000 -10.321) 10.321 30.722 ( 0.000 0.000 -8.920) 8.920 ======================= Grid point 51 (12/14) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 7.207 12.483 21.228) 25.659 1.554 ( 14.338 24.834 16.338) 33.004 1.763 ( -1.297 -2.247 -2.749) 3.780 1.874 ( 4.645 8.045 -25.927) 27.541 1.907 ( 7.144 12.374 -13.721) 19.809 2.003 ( 1.750 3.031 -16.611) 16.975 2.247 ( 4.525 7.838 -0.252) 9.054 2.327 ( 3.078 5.331 -1.100) 6.253 2.377 ( 11.030 19.104 9.959) 24.203 2.414 ( -0.105 -0.182 3.541) 3.547 2.423 ( 0.749 1.297 2.747) 3.129 2.440 ( -0.373 -0.647 1.584) 1.751 2.533 ( 4.098 7.098 3.343) 8.851 2.544 ( 0.282 0.488 8.407) 8.426 2.634 ( -1.813 -3.140 2.974) 4.689 2.647 ( 1.517 2.628 0.982) 3.190 2.690 ( -2.249 -3.895 1.529) 4.751 2.719 ( -1.150 -1.992 -3.368) 4.078 2.754 ( -6.395 -11.076 -1.997) 12.944 2.810 ( -2.110 -3.655 3.722) 5.627 2.813 ( 1.734 3.004 -5.460) 6.469 2.829 ( -0.025 -0.043 0.635) 0.637 2.873 ( -0.291 -0.504 0.587) 0.826 2.920 ( -0.126 -0.218 2.681) 2.693 2.964 ( -2.110 -3.655 2.605) 4.960 2.965 ( 3.111 5.388 -2.503) 6.706 3.007 ( -2.247 -3.892 3.066) 5.441 3.071 ( 2.137 3.702 1.244) 4.452 3.107 ( -3.081 -5.336 1.560) 6.356 3.178 ( 1.233 2.136 -3.740) 4.480 3.199 ( 2.246 3.890 -1.732) 4.814 3.230 ( 4.100 7.101 -7.642) 11.209 3.320 ( 0.371 0.643 0.325) 0.810 3.320 ( 2.384 4.130 1.288) 4.940 3.363 ( 0.602 1.042 -3.449) 3.653 3.394 ( 1.070 1.853 -2.333) 3.166 3.431 ( 0.197 0.341 -0.064) 0.399 3.436 ( 1.202 2.081 -0.645) 2.488 3.452 ( 2.603 4.508 0.879) 5.280 3.497 ( -0.573 -0.993 -3.139) 3.342 3.525 ( 0.367 0.635 0.276) 0.784 3.535 ( 0.434 0.752 -0.238) 0.900 3.590 ( -0.217 -0.376 1.153) 1.232 3.600 ( -1.017 -1.761 -0.429) 2.078 3.617 ( 0.723 1.253 0.256) 1.469 3.652 ( 0.275 0.476 0.610) 0.821 3.685 ( 1.069 1.852 -4.105) 4.629 3.700 ( -1.658 -2.871 -1.892) 3.817 3.737 ( 0.032 0.055 -2.166) 2.167 3.800 ( 2.222 3.848 -5.445) 7.028 3.854 ( 2.775 4.807 5.060) 7.511 3.928 ( -0.023 -0.040 10.940) 10.940 3.973 ( 0.952 1.649 7.589) 7.824 4.005 ( -0.180 -0.313 4.729) 4.743 4.035 ( -1.273 -2.204 3.698) 4.489 4.054 ( 5.129 8.884 0.797) 10.289 4.068 ( 1.502 2.602 -0.144) 3.008 4.110 ( 1.767 3.060 2.152) 4.137 4.144 ( -2.147 -3.718 -4.489) 6.212 4.178 ( -1.329 -2.301 -5.036) 5.694 4.233 ( 0.971 1.681 2.932) 3.517 4.272 ( -1.738 -3.010 1.664) 3.853 4.291 ( -0.001 -0.002 -0.610) 0.610 4.327 ( -0.096 -0.167 -5.279) 5.282 4.337 ( -0.355 -0.616 -4.403) 4.460 4.370 ( -0.475 -0.822 -1.784) 2.021 4.380 ( -4.929 -8.537 -4.561) 10.862 4.394 ( -1.759 -3.046 2.074) 4.084 4.492 ( 2.050 3.550 -2.643) 4.878 4.499 ( -3.139 -5.436 9.024) 10.992 4.627 ( -2.190 -3.793 -0.971) 4.486 4.651 ( -5.150 -8.920 -6.209) 12.027 4.654 ( -2.678 -4.639 8.302) 9.880 4.715 ( -2.292 -3.970 3.843) 5.982 4.716 ( -5.045 -8.738 -1.910) 10.269 4.751 ( -1.605 -2.780 -7.561) 8.215 4.795 ( -0.813 -1.408 -9.516) 9.654 4.822 ( 0.754 1.305 5.917) 6.106 4.881 ( -4.720 -8.176 -8.854) 12.943 4.954 ( 0.582 1.009 -1.529) 1.922 5.000 ( -2.820 -4.885 3.138) 6.455 5.114 ( -2.859 -4.952 7.041) 9.071 5.146 ( -0.503 -0.871 -4.811) 4.915 5.192 ( -0.780 -1.352 5.896) 6.099 5.290 ( -2.303 -3.990 1.620) 4.883 5.300 ( -1.995 -3.455 2.341) 4.625 5.329 ( -1.985 -3.439 -2.276) 4.577 5.382 ( -0.599 -1.037 2.676) 2.932 5.444 ( 0.135 0.235 1.703) 1.724 5.450 ( -4.600 -7.968 0.645) 9.223 5.535 ( -1.586 -2.747 0.988) 3.323 5.560 ( 1.038 1.798 -0.758) 2.210 5.576 ( 0.867 1.502 0.218) 1.748 5.634 ( -5.515 -9.551 1.907) 11.193 5.674 ( 1.795 3.109 -2.597) 4.431 5.782 ( -2.560 -4.435 -2.115) 5.540 5.836 ( -2.480 -4.295 3.505) 6.073 5.914 ( -1.445 -2.503 -3.200) 4.312 5.982 ( 1.939 3.359 1.928) 4.331 6.054 ( 2.205 3.820 -2.797) 5.223 6.112 ( 0.583 1.010 10.680) 10.744 6.153 ( 0.517 0.895 3.759) 3.898 6.162 ( 1.315 2.278 4.567) 5.270 6.190 ( 0.767 1.329 0.405) 1.587 6.231 ( 1.780 3.084 4.496) 5.735 6.256 ( 1.400 2.425 4.131) 4.991 6.301 ( 1.171 2.029 0.458) 2.387 6.381 ( 2.123 3.677 -3.325) 5.393 6.399 ( 2.308 3.997 -0.924) 4.707 6.432 ( -1.200 -2.079 -2.574) 3.520 6.445 ( -0.798 -1.382 -2.342) 2.834 6.486 ( 1.536 2.661 -4.425) 5.387 6.552 ( -1.385 -2.399 -5.103) 5.807 6.562 ( -2.358 -4.083 -5.533) 7.270 6.793 ( 0.704 1.219 3.690) 3.950 6.839 ( 2.011 3.484 -0.451) 4.048 6.863 ( 2.701 4.678 1.892) 5.723 6.935 ( 1.572 2.722 -3.113) 4.424 7.121 ( -2.708 -4.691 7.020) 8.866 7.303 ( 0.398 0.689 -6.924) 6.969 7.537 ( -4.512 -7.816 10.059) 13.514 7.554 ( 0.921 1.594 2.672) 3.245 7.655 ( -1.622 -2.809 -4.628) 5.651 7.909 ( -4.856 -8.411 -18.367) 20.777 8.233 ( -0.019 -0.033 7.711) 7.711 8.377 ( 2.609 4.519 17.414) 18.179 8.426 ( -0.490 -0.848 -6.190) 6.267 8.528 ( 1.514 2.622 4.194) 5.173 8.660 ( -0.541 -0.937 -0.772) 1.329 8.695 ( -1.452 -2.515 11.821) 12.172 8.836 ( 2.847 4.932 -4.618) 7.332 8.862 ( 1.535 2.659 -3.297) 4.505 8.863 ( 1.634 2.830 -10.384) 10.886 8.926 ( 1.184 2.051 -6.488) 6.907 9.029 ( 1.418 2.456 -2.999) 4.128 9.065 ( 0.058 0.100 -14.325) 14.326 9.091 ( -2.200 -3.811 -1.736) 4.731 9.122 ( 2.499 4.329 -5.967) 7.784 9.437 ( -1.839 -3.185 7.110) 8.005 9.513 ( 2.387 4.134 8.009) 9.324 9.520 ( 0.398 0.689 1.731) 1.905 9.594 ( 3.784 6.553 2.980) 8.133 10.005 ( -6.804 -11.785 3.942) 14.167 10.102 ( -8.533 -14.779 -4.294) 17.597 10.137 ( -3.375 -5.846 7.054) 9.764 10.290 ( -3.237 -5.607 -5.218) 8.315 10.618 ( 2.459 4.259 -2.727) 5.623 10.621 ( 3.722 6.447 3.349) 8.163 10.646 ( 3.040 5.266 -3.592) 7.062 10.739 ( 3.108 5.383 -5.660) 8.407 12.344 ( -1.084 -1.877 1.291) 2.523 12.380 ( -0.364 -0.630 -0.290) 0.784 12.428 ( -0.388 -0.672 -4.936) 4.997 12.450 ( 0.116 0.201 -5.089) 5.094 12.695 ( -1.675 -2.902 2.050) 3.928 12.833 ( -1.431 -2.478 -9.078) 9.519 12.945 ( -0.448 -0.776 16.497) 16.521 12.965 ( -2.935 -5.083 15.092) 16.193 13.132 ( 2.431 4.211 13.294) 14.156 13.265 ( -0.606 -1.050 -7.241) 7.341 13.281 ( 0.280 0.485 -10.256) 10.271 13.416 ( 2.468 4.276 -6.287) 7.994 14.060 ( -1.727 -2.990 6.684) 7.524 14.140 ( -0.343 -0.595 2.842) 2.924 14.175 ( 0.515 0.892 4.587) 4.701 14.222 ( -0.745 -1.290 2.434) 2.854 14.233 ( -0.427 -0.739 7.386) 7.435 14.250 ( 0.813 1.407 -4.458) 4.745 14.254 ( 1.134 1.965 -1.551) 2.748 14.413 ( -0.303 -0.525 -1.631) 1.740 14.471 ( -2.138 -3.703 -9.908) 10.792 14.563 ( -0.801 -1.388 -9.445) 9.580 14.647 ( -3.106 -5.380 21.768) 22.637 15.010 ( 0.171 0.296 -2.999) 3.018 15.073 ( 0.448 0.777 3.285) 3.405 15.115 ( 0.834 1.444 1.151) 2.026 15.130 ( -0.919 -1.592 3.994) 4.397 15.207 ( 0.244 0.423 -2.953) 2.993 15.257 ( 0.585 1.013 -2.252) 2.538 15.279 ( -1.279 -2.215 2.183) 3.363 15.303 ( 0.792 1.371 -2.591) 3.037 15.324 ( -2.069 -3.583 -1.026) 4.263 15.474 ( 1.373 2.378 4.364) 5.156 15.488 ( 1.452 2.515 3.173) 4.302 15.579 ( 1.827 3.164 -3.292) 4.917 15.588 ( 0.319 0.552 -4.001) 4.052 19.672 ( -2.195 -3.801 4.780) 6.490 19.835 ( -0.874 -1.513 -8.461) 8.639 19.868 ( 1.173 2.032 2.365) 3.331 19.937 ( 0.932 1.615 -3.045) 3.571 19.987 ( -0.276 -0.479 2.404) 2.467 20.059 ( -0.214 -0.371 -3.244) 3.272 25.279 ( -2.447 -4.238 4.715) 6.795 25.397 ( -1.657 -2.871 -4.357) 5.475 25.451 ( 1.814 3.141 3.308) 4.909 25.536 ( 2.179 3.774 -3.351) 5.498 25.721 ( -2.576 -4.462 10.468) 11.667 25.929 ( -5.055 -8.756 -6.525) 12.033 27.190 ( 0.516 0.894 0.967) 1.414 27.215 ( -0.072 -0.125 -1.104) 1.114 27.232 ( 0.968 1.676 2.394) 3.079 27.262 ( -1.541 -2.669 1.154) 3.291 27.289 ( -1.639 -2.840 -0.778) 3.370 27.292 ( 1.026 1.777 -2.367) 3.132 27.404 ( 0.257 0.445 3.198) 3.239 27.420 ( 0.452 0.783 4.360) 4.452 27.453 ( 0.827 1.433 -1.048) 1.959 27.539 ( 2.056 3.561 -4.806) 6.325 27.545 ( -0.781 -1.352 2.406) 2.869 27.605 ( 0.597 1.033 3.018) 3.245 27.622 ( 1.262 2.186 -1.775) 3.086 27.676 ( 0.864 1.497 -2.372) 2.935 27.720 ( -1.389 -2.405 0.814) 2.894 27.772 ( 0.023 0.040 -2.505) 2.506 27.855 ( 3.923 6.795 1.211) 7.939 27.865 ( 0.156 0.271 4.995) 5.005 27.879 ( 2.928 5.072 -0.614) 5.889 27.952 ( 2.125 3.681 -0.748) 4.315 27.978 ( 2.731 4.730 1.131) 5.578 28.030 ( 1.982 3.434 -3.122) 5.047 28.037 ( 1.176 2.038 0.919) 2.526 28.092 ( 0.967 1.675 -3.330) 3.851 28.169 ( 0.688 1.191 1.376) 1.945 28.192 ( 1.025 1.775 -0.401) 2.089 28.193 ( 0.601 1.041 1.863) 2.217 28.232 ( 1.611 2.790 -0.907) 3.347 28.361 ( -1.861 -3.223 5.951) 7.019 28.511 ( -2.490 -4.313 -6.086) 7.864 29.928 ( 2.248 3.894 6.449) 7.862 30.229 ( 5.984 10.365 -17.905) 21.537 30.437 ( -4.452 -7.711 13.383) 16.074 30.626 ( -4.516 -7.822 7.816) 11.945 30.743 ( -4.149 -7.187 -10.992) 13.772 30.823 ( -3.425 -5.932 -7.551) 10.195 ======================= Grid point 52 (13/14) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 4.332 13.013 2.380) 13.920 1.749 ( 4.045 -1.247 -7.380) 8.508 1.907 ( -3.382 1.168 -24.797) 25.054 1.939 ( -3.726 2.160 -17.496) 18.018 2.051 ( 16.081 11.215 7.704) 21.065 2.234 ( 8.547 4.559 -5.447) 11.114 2.272 ( 0.777 -4.013 0.844) 4.174 2.324 ( -0.587 -0.451 -0.724) 1.036 2.384 ( -3.989 -3.559 3.306) 6.285 2.397 ( -2.787 -1.849 1.310) 3.592 2.429 ( 0.116 0.248 0.169) 0.322 2.436 ( -3.159 -1.578 -3.510) 4.979 2.493 ( 0.496 -3.137 -0.395) 3.201 2.552 ( -0.944 -1.068 -4.271) 4.502 2.627 ( 1.980 -0.833 2.792) 3.522 2.643 ( -3.551 -5.470 6.991) 9.561 2.689 ( 0.538 -0.646 -0.097) 0.846 2.701 ( 1.381 -1.151 0.280) 1.819 2.721 ( -0.452 -3.569 0.165) 3.601 2.750 ( -4.091 -5.308 -1.211) 6.811 2.753 ( -0.135 0.929 -1.309) 1.611 2.829 ( -2.064 -2.691 0.371) 3.411 2.840 ( 0.584 -0.132 -0.666) 0.896 2.919 ( -1.338 -2.086 6.013) 6.504 2.950 ( -3.827 4.316 -3.264) 6.627 2.978 ( -4.223 0.053 -1.363) 4.438 3.104 ( 2.323 4.546 6.692) 8.417 3.120 ( 7.811 14.976 3.771) 17.307 3.189 ( 7.503 -0.589 -2.125) 7.821 3.284 ( 1.403 6.705 4.083) 7.974 3.298 ( -2.029 2.914 -4.034) 5.374 3.379 ( 4.351 3.208 -1.856) 5.716 3.392 ( 3.319 4.363 -2.348) 5.964 3.404 ( -0.070 3.561 0.218) 3.569 3.438 ( 3.107 4.114 0.024) 5.156 3.447 ( 0.244 3.050 -0.481) 3.097 3.465 ( 2.075 5.075 -3.508) 6.509 3.486 ( 2.165 4.384 -1.144) 5.022 3.498 ( 2.781 1.724 0.056) 3.272 3.527 ( -1.879 2.089 0.527) 2.859 3.531 ( 2.156 5.087 0.635) 5.562 3.558 ( 2.204 0.981 -0.544) 2.473 3.586 ( -0.189 -0.861 1.633) 1.855 3.615 ( 3.921 2.013 -0.390) 4.425 3.643 ( 1.298 0.359 0.440) 1.417 3.672 ( -0.436 0.923 -0.594) 1.181 3.682 ( 2.270 0.124 -0.678) 2.373 3.716 ( 2.417 0.645 -2.276) 3.382 3.772 ( 0.072 2.682 -0.157) 2.688 3.862 ( -0.659 5.005 -0.500) 5.073 3.893 ( -0.727 0.207 7.693) 7.730 3.944 ( 1.327 -2.890 8.053) 8.658 3.954 ( -1.669 -2.381 2.559) 3.873 3.982 ( 3.094 1.536 1.071) 3.617 4.001 ( -8.285 -3.149 0.972) 8.916 4.029 ( 2.424 0.134 5.401) 5.921 4.088 ( -2.012 -3.563 0.073) 4.093 4.118 ( -0.712 -0.061 0.114) 0.724 4.140 ( -5.825 -1.639 1.641) 6.269 4.156 ( 0.970 -1.181 0.110) 1.532 4.195 ( -3.522 -6.590 0.486) 7.487 4.236 ( -0.763 3.001 -3.129) 4.403 4.248 ( -2.730 -1.497 1.646) 3.522 4.276 ( -2.829 1.373 -4.341) 5.360 4.305 ( 2.040 -0.978 2.644) 3.480 4.325 ( -0.427 -2.492 -3.273) 4.136 4.376 ( -2.136 0.260 -0.913) 2.338 4.430 ( -1.478 0.298 3.273) 3.604 4.443 ( 2.444 -0.451 0.422) 2.521 4.471 ( 0.756 -1.610 -3.677) 4.085 4.494 ( 0.119 -0.860 0.856) 1.220 4.560 ( -2.390 -5.136 2.202) 6.077 4.594 ( -1.352 0.396 1.840) 2.318 4.618 ( 1.839 -7.798 -3.004) 8.557 4.653 ( 1.879 -3.649 -4.471) 6.069 4.672 ( -2.111 -2.888 -7.450) 8.264 4.762 ( -1.726 -1.669 -4.734) 5.308 4.793 ( -2.546 0.964 -3.631) 4.538 4.806 ( -1.978 -0.671 -6.037) 6.388 4.847 ( -4.157 -2.143 -2.540) 5.322 5.017 ( -0.466 1.341 4.786) 4.992 5.035 ( -1.451 -0.187 8.154) 8.285 5.086 ( -1.954 -2.788 6.001) 6.899 5.114 ( -1.568 -0.887 3.327) 3.783 5.219 ( -3.403 -0.944 -0.793) 3.620 5.255 ( -2.001 -4.638 0.078) 5.052 5.270 ( -1.575 -9.898 5.217) 11.299 5.324 ( 2.609 -6.076 4.753) 8.143 5.389 ( 2.459 -2.236 1.221) 3.541 5.411 ( -1.831 -2.030 4.469) 5.239 5.491 ( 3.909 -2.881 -0.782) 4.918 5.539 ( -1.007 3.493 3.360) 4.950 5.570 ( -0.772 -1.953 2.893) 3.575 5.643 ( 3.169 3.435 -4.191) 6.277 5.705 ( -1.850 -3.251 -1.925) 4.206 5.727 ( -0.746 0.331 -3.125) 3.230 5.768 ( 0.020 -1.807 -1.877) 2.606 5.834 ( -2.143 -3.343 -3.058) 5.012 6.061 ( 2.384 3.305 2.610) 4.839 6.113 ( -0.839 2.142 4.461) 5.019 6.124 ( 0.984 3.078 1.961) 3.780 6.146 ( -3.024 2.214 3.319) 5.006 6.179 ( -3.343 1.921 0.749) 3.928 6.216 ( 2.237 1.536 7.017) 7.523 6.266 ( -1.233 0.209 0.580) 1.378 6.286 ( -0.606 -0.381 2.991) 3.075 6.306 ( 0.633 1.432 6.168) 6.364 6.356 ( -2.020 -0.496 4.105) 4.602 6.391 ( 2.507 -4.879 -2.445) 6.006 6.437 ( 1.464 -0.102 -4.086) 4.341 6.483 ( -0.957 -1.275 -4.952) 5.203 6.516 ( 2.217 -0.857 -7.036) 7.427 6.527 ( -0.156 -0.570 -4.218) 4.259 6.546 ( 1.251 0.812 -8.789) 8.915 6.840 ( 1.802 2.540 3.653) 4.801 6.909 ( 1.872 2.718 -1.160) 3.498 6.923 ( 0.777 0.844 0.759) 1.375 6.959 ( -0.534 0.625 -0.772) 1.128 7.074 ( -0.643 -0.476 9.062) 9.097 7.333 ( -0.421 1.632 -12.345) 12.460 7.444 ( -1.879 1.228 9.121) 9.393 7.588 ( 0.684 -1.612 -0.990) 2.011 7.614 ( 0.765 1.132 -3.154) 3.437 7.758 ( -4.017 -4.867 -15.413) 16.655 8.303 ( 4.379 6.471 8.651) 11.658 8.425 ( -0.158 1.074 9.963) 10.022 8.447 ( 1.691 0.099 10.463) 10.599 8.486 ( -10.085 -0.608 7.049) 12.319 8.562 ( -0.370 -0.377 0.281) 0.599 8.709 ( 6.417 -10.152 9.255) 15.163 8.843 ( -0.771 0.696 -1.919) 2.182 8.900 ( -1.915 1.429 -13.646) 13.853 8.949 ( 4.882 -2.014 -11.810) 12.937 8.998 ( 2.779 1.597 -4.471) 5.501 9.026 ( 0.625 3.359 -10.812) 11.339 9.077 ( -0.766 1.720 -0.056) 1.884 9.100 ( 0.864 2.194 -8.415) 8.739 9.205 ( 1.088 4.694 -5.593) 7.382 9.320 ( -5.518 -4.318 6.625) 9.642 9.507 ( -0.509 0.203 -2.974) 3.024 9.604 ( 3.655 1.244 8.866) 9.670 9.706 ( -0.419 3.867 3.408) 5.171 9.747 ( -7.474 -5.563 5.724) 10.935 9.880 ( -4.827 -2.877 -0.675) 5.660 10.085 ( 5.222 -11.625 5.689) 13.956 10.221 ( 2.629 -7.816 -4.542) 9.415 10.638 ( -3.927 7.502 -0.765) 8.503 10.703 ( -3.741 8.719 -5.561) 10.997 10.748 ( 3.762 0.785 1.684) 4.196 10.842 ( 3.712 0.430 -5.282) 6.471 12.309 ( -1.635 0.465 3.105) 3.539 12.372 ( 0.783 -1.615 0.486) 1.859 12.413 ( -0.909 0.355 -4.908) 5.004 12.452 ( 0.553 -0.806 -4.983) 5.078 12.658 ( -0.416 -1.040 0.142) 1.129 12.800 ( -0.656 -0.477 -11.258) 11.287 12.888 ( -2.117 0.101 16.132) 16.270 12.948 ( 1.779 -2.924 17.270) 17.606 13.196 ( 0.490 3.481 10.720) 11.282 13.235 ( -2.282 1.290 -7.986) 8.405 13.311 ( 2.855 -2.454 -9.278) 10.012 13.478 ( 0.336 2.895 -4.946) 5.741 13.997 ( -0.245 -4.260 9.645) 10.547 14.131 ( -1.285 1.470 5.858) 6.175 14.159 ( -0.084 -1.162 4.644) 4.788 14.210 ( 0.118 -0.069 1.750) 1.755 14.224 ( -0.913 0.356 1.114) 1.484 14.279 ( 1.774 -1.200 -9.139) 9.386 14.329 ( 2.656 3.112 -0.748) 4.159 14.390 ( -1.729 -0.924 -0.534) 2.032 14.438 ( -0.773 2.153 -9.108) 9.391 14.523 ( -2.528 -0.870 1.563) 3.097 14.583 ( 0.649 -3.242 10.262) 10.782 15.014 ( 0.711 -1.452 -9.142) 9.284 15.083 ( 0.647 -0.864 4.938) 5.055 15.114 ( -0.769 1.687 6.344) 6.609 15.150 ( 0.861 1.989 3.632) 4.229 15.205 ( -2.091 1.723 -0.872) 2.846 15.237 ( -0.794 -0.465 -0.855) 1.256 15.259 ( -1.108 -0.319 -0.872) 1.446 15.283 ( 0.883 -1.573 -0.403) 1.849 15.327 ( 0.187 0.474 -3.145) 3.186 15.521 ( 2.432 0.125 2.923) 3.804 15.536 ( 0.778 1.854 0.654) 2.114 15.583 ( 0.084 -1.278 -2.809) 3.088 15.611 ( -0.037 0.464 -3.394) 3.426 19.619 ( -0.805 -1.475 6.119) 6.345 19.813 ( -0.400 -0.610 -9.096) 9.126 19.909 ( 0.947 1.710 1.943) 2.757 19.964 ( -0.207 0.632 0.611) 0.904 19.976 ( 0.232 0.084 -1.212) 1.237 20.044 ( -0.298 -1.240 -3.582) 3.803 25.214 ( -0.050 -3.832 5.404) 6.625 25.342 ( -1.860 -0.207 -4.302) 4.691 25.516 ( 0.806 3.119 3.345) 4.644 25.612 ( 1.443 4.445 -3.929) 6.106 25.668 ( -0.103 -2.573 5.452) 6.029 25.792 ( -2.805 -4.808 -4.305) 7.037 27.180 ( -0.683 -2.070 0.705) 2.291 27.193 ( 0.005 -0.678 -0.151) 0.695 27.250 ( -0.802 0.162 0.778) 1.129 27.258 ( 0.933 -0.220 0.232) 0.986 27.301 ( 4.986 -0.420 1.225) 5.151 27.316 ( 2.364 -2.161 0.482) 3.239 27.381 ( -1.632 -3.364 3.484) 5.111 27.449 ( -0.244 2.779 -1.907) 3.380 27.462 ( 1.651 -0.221 3.440) 3.822 27.515 ( -2.878 3.140 2.422) 4.900 27.574 ( -3.191 2.708 0.443) 4.209 27.604 ( -1.509 3.814 -3.404) 5.330 27.617 ( -4.237 -1.161 2.295) 4.956 27.701 ( 1.315 3.235 -2.215) 4.136 27.729 ( 3.088 -0.191 2.833) 4.195 27.812 ( 1.810 -1.279 1.096) 2.473 27.845 ( 1.208 -0.163 -3.013) 3.251 27.959 ( 0.324 2.055 -1.057) 2.334 27.967 ( 0.994 2.431 -1.178) 2.878 27.974 ( 0.809 1.438 -1.494) 2.225 28.012 ( -2.739 3.526 1.072) 4.591 28.079 ( -0.736 3.591 -3.958) 5.395 28.112 ( 4.593 -1.242 0.959) 4.854 28.155 ( 3.771 0.466 -2.364) 4.475 28.187 ( -0.150 0.660 1.311) 1.475 28.216 ( 1.261 0.516 2.069) 2.478 28.220 ( -0.298 1.714 -0.427) 1.792 28.278 ( 1.933 0.054 -1.246) 2.301 28.298 ( -1.671 -2.107 3.475) 4.394 28.427 ( -2.172 -2.890 -5.840) 6.868 30.028 ( 3.520 3.429 14.458) 15.270 30.309 ( -3.609 -2.103 11.392) 12.134 30.417 ( 6.365 5.996 -15.993) 18.227 30.473 ( -3.065 -6.691 9.515) 12.029 30.598 ( -5.883 -3.977 -11.383) 13.416 30.710 ( -1.859 -5.192 -8.997) 10.552 ======================= Grid point 58 (14/14) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 17 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( -3.364 -5.826 -6.165) 9.125 1.688 ( 3.364 5.826 -6.165) 9.125 1.951 ( -1.129 -1.956 -21.685) 21.802 1.951 ( 1.129 1.956 -21.685) 21.802 2.103 ( -0.000 -0.000 8.964) 8.964 2.217 ( -0.000 -0.000 5.586) 5.586 2.232 ( -0.000 -0.000 -3.461) 3.461 2.357 ( 0.000 0.000 -5.675) 5.675 2.376 ( -0.451 -0.781 2.118) 2.302 2.376 ( 0.451 0.781 2.118) 2.302 2.422 ( -2.120 -3.672 -2.314) 4.830 2.422 ( 2.120 3.672 -2.314) 4.830 2.514 ( -0.000 -0.000 16.751) 16.751 2.551 ( -4.167 -7.218 0.996) 8.393 2.551 ( 4.167 7.218 0.996) 8.393 2.636 ( 0.000 0.000 2.459) 2.459 2.639 ( -2.496 -4.323 -5.430) 7.376 2.639 ( 2.496 4.323 -5.430) 7.376 2.688 ( -0.000 -0.000 -2.220) 2.220 2.752 ( -2.032 -3.520 2.231) 4.636 2.752 ( 2.032 3.520 2.231) 4.636 2.801 ( -1.513 -2.621 -2.160) 3.718 2.801 ( 1.513 2.621 -2.160) 3.718 2.894 ( -0.000 -0.000 5.204) 5.204 2.921 ( -0.000 -0.000 3.661) 3.661 3.050 ( -0.000 -0.000 -24.714) 24.714 3.153 ( -0.021 -0.037 5.207) 5.207 3.153 ( 0.021 0.037 5.207) 5.207 3.291 ( -1.538 -2.664 -6.448) 7.144 3.291 ( 1.538 2.664 -6.448) 7.144 3.405 ( -0.000 -0.000 -0.931) 0.931 3.430 ( -0.000 -0.000 -2.549) 2.549 3.433 ( -1.683 -2.914 1.943) 3.886 3.433 ( 1.683 2.914 1.943) 3.886 3.489 ( -2.289 -3.964 -1.554) 4.834 3.489 ( 2.289 3.964 -1.554) 4.834 3.501 ( -1.779 -3.082 2.342) 4.260 3.501 ( 1.779 3.082 2.342) 4.260 3.532 ( -0.000 -0.000 3.612) 3.612 3.561 ( -0.681 -1.179 -2.532) 2.875 3.561 ( 0.681 1.179 -2.532) 2.875 3.614 ( -0.000 -0.000 -2.098) 2.098 3.625 ( -0.000 -0.000 0.664) 0.664 3.670 ( -0.505 -0.875 3.091) 3.252 3.670 ( 0.505 0.875 3.091) 3.252 3.683 ( 0.000 0.000 -3.858) 3.858 3.729 ( -0.252 -0.437 1.154) 1.259 3.729 ( 0.252 0.437 1.154) 1.259 3.868 ( -2.485 -4.303 8.085) 9.490 3.868 ( 2.485 4.303 8.085) 9.490 3.922 ( -3.869 -6.702 7.347) 10.671 3.922 ( 3.869 6.702 7.347) 10.671 3.942 ( 0.000 0.000 3.010) 3.010 3.942 ( -0.000 -0.000 6.778) 6.778 4.006 ( 0.000 0.000 -3.035) 3.035 4.015 ( -1.936 -3.354 1.418) 4.124 4.015 ( 1.936 3.354 1.418) 4.124 4.073 ( -0.000 -0.000 0.223) 0.223 4.134 ( -0.879 -1.522 -2.560) 3.105 4.134 ( 0.879 1.522 -2.560) 3.105 4.156 ( -0.000 -0.000 10.623) 10.623 4.192 ( -1.952 -3.381 -1.581) 4.212 4.192 ( 1.952 3.381 -1.581) 4.212 4.301 ( -2.244 -3.887 -3.268) 5.551 4.301 ( 2.244 3.887 -3.268) 5.551 4.369 ( -0.728 -1.261 -0.994) 1.763 4.369 ( 0.728 1.261 -0.994) 1.763 4.413 ( 0.000 0.000 -6.103) 6.103 4.447 ( 0.000 0.000 -0.718) 0.718 4.460 ( -1.093 -1.894 4.563) 5.060 4.460 ( 1.093 1.894 4.563) 5.060 4.515 ( -0.543 -0.940 -1.963) 2.243 4.515 ( 0.543 0.940 -1.963) 2.243 4.573 ( -0.000 -0.000 -7.103) 7.103 4.595 ( -0.000 -0.000 2.912) 2.912 4.732 ( -1.335 -2.313 -9.503) 9.871 4.732 ( 1.335 2.313 -9.503) 9.871 4.769 ( -0.000 -0.000 -13.859) 13.859 4.776 ( -0.000 -0.000 5.075) 5.075 4.838 ( -0.000 -0.000 0.797) 0.797 5.030 ( -0.000 -0.000 0.147) 0.147 5.076 ( -2.826 -4.895 14.419) 15.487 5.076 ( 2.826 4.895 14.419) 15.487 5.091 ( -0.000 -0.000 -4.612) 4.612 5.168 ( -2.598 -4.501 5.679) 7.698 5.168 ( 2.598 4.501 5.679) 7.698 5.211 ( -0.192 -0.333 -1.841) 1.880 5.211 ( 0.192 0.333 -1.841) 1.880 5.381 ( -1.130 -1.958 -3.197) 3.916 5.381 ( 1.130 1.958 -3.197) 3.916 5.414 ( -0.000 -0.000 12.117) 12.117 5.588 ( 0.000 0.000 8.544) 8.544 5.630 ( -1.689 -2.925 3.896) 5.156 5.630 ( 1.689 2.925 3.896) 5.156 5.689 ( -0.000 -0.000 -9.847) 9.847 5.726 ( -2.109 -3.653 -1.453) 4.461 5.726 ( 2.109 3.653 -1.453) 4.461 5.812 ( -0.000 -0.000 -10.394) 10.394 6.113 ( -0.726 -1.258 4.690) 4.909 6.113 ( 0.726 1.258 4.690) 4.909 6.181 ( -0.787 -1.362 1.745) 2.349 6.181 ( 0.787 1.362 1.745) 2.349 6.213 ( -1.560 -2.702 0.774) 3.214 6.213 ( 1.560 2.702 0.774) 3.214 6.253 ( -0.000 -0.000 13.848) 13.848 6.305 ( -1.338 -2.318 -1.802) 3.226 6.305 ( 1.338 2.318 -1.802) 3.226 6.342 ( -0.000 -0.000 9.856) 9.856 6.363 ( -1.517 -2.628 0.531) 3.080 6.363 ( 1.517 2.628 0.531) 3.080 6.504 ( -0.073 -0.127 -8.109) 8.110 6.504 ( 0.073 0.127 -8.109) 8.110 6.519 ( -0.000 -0.000 -5.117) 5.117 6.559 ( -0.000 -0.000 -10.806) 10.806 6.901 ( -1.486 -2.575 2.206) 3.702 6.901 ( 1.486 2.575 2.206) 3.702 6.952 ( -0.711 -1.231 -0.598) 1.542 6.952 ( 0.711 1.231 -0.598) 1.542 7.066 ( -0.000 -0.000 9.527) 9.527 7.343 ( -0.000 -0.000 -13.581) 13.581 7.516 ( -2.217 -3.840 3.118) 5.421 7.516 ( 2.217 3.840 3.118) 5.421 7.674 ( -1.893 -3.278 -9.254) 9.999 7.674 ( 1.893 3.278 -9.254) 9.999 8.422 ( -0.000 -0.000 21.752) 21.752 8.466 ( -2.835 -4.911 5.893) 8.178 8.466 ( 2.835 4.911 5.893) 8.178 8.507 ( -2.230 -3.862 1.596) 4.737 8.507 ( 2.230 3.862 1.596) 4.737 8.518 ( 0.000 0.000 13.920) 13.920 8.833 ( -0.000 -0.000 -7.131) 7.131 8.917 ( -0.000 -0.000 -18.102) 18.102 8.935 ( -0.000 -0.000 -3.890) 3.890 9.052 ( -1.606 -2.782 -1.393) 3.502 9.052 ( 1.606 2.782 -1.393) 3.502 9.060 ( -0.000 -0.000 -11.481) 11.481 9.213 ( -2.830 -4.902 -13.147) 14.314 9.213 ( 2.830 4.902 -13.147) 14.314 9.259 ( -0.000 -0.000 11.401) 11.401 9.491 ( -0.000 -0.000 -7.009) 7.009 9.648 ( -1.356 -2.348 11.242) 11.564 9.648 ( 1.356 2.348 11.242) 11.564 9.810 ( -2.255 -3.905 0.099) 4.510 9.810 ( 2.255 3.905 0.099) 4.510 9.955 ( -0.000 -0.000 9.871) 9.871 10.139 ( -0.000 -0.000 -5.408) 5.408 10.736 ( -1.162 -2.012 0.696) 2.426 10.736 ( 1.162 2.012 0.696) 2.426 10.820 ( -1.551 -2.686 -5.655) 6.449 10.820 ( 1.551 2.686 -5.655) 6.449 12.335 ( -0.957 -1.658 2.191) 2.909 12.335 ( 0.957 1.658 2.191) 2.909 12.430 ( -0.620 -1.074 -4.952) 5.105 12.430 ( 0.620 1.074 -4.952) 5.105 12.647 ( -0.000 -0.000 -0.114) 0.114 12.796 ( -0.000 -0.000 -11.935) 11.935 12.904 ( -0.746 -1.292 16.829) 16.895 12.904 ( 0.746 1.292 16.829) 16.895 13.245 ( 0.000 0.000 15.464) 15.464 13.261 ( -0.979 -1.695 -11.393) 11.560 13.261 ( 0.979 1.695 -11.393) 11.560 13.508 ( -0.000 -0.000 -4.326) 4.326 13.950 ( -0.000 -0.000 11.000) 11.000 14.146 ( -0.129 -0.224 5.023) 5.029 14.146 ( 0.129 0.224 5.023) 5.029 14.217 ( -0.390 -0.675 1.199) 1.430 14.217 ( 0.390 0.675 1.199) 1.430 14.262 ( -0.000 -0.000 -14.008) 14.008 14.373 ( -0.617 -1.069 0.088) 1.238 14.373 ( 0.617 1.069 0.088) 1.238 14.501 ( -1.440 -2.494 -9.075) 9.521 14.501 ( 1.440 2.494 -9.075) 9.521 14.525 ( -0.000 -0.000 22.209) 22.209 14.994 ( -0.000 -0.000 -10.887) 10.887 15.072 ( -0.000 -0.000 7.111) 7.111 15.162 ( -1.056 -1.829 7.281) 7.581 15.162 ( 1.056 1.829 7.281) 7.581 15.204 ( -0.000 -0.000 -3.828) 3.828 15.246 ( -0.000 -0.000 -0.794) 0.794 15.256 ( -0.031 -0.054 -0.256) 0.264 15.256 ( 0.031 0.054 -0.256) 0.264 15.337 ( -0.000 -0.000 -4.852) 4.852 15.536 ( -0.747 -1.293 1.049) 1.825 15.536 ( 0.747 1.293 1.049) 1.825 15.593 ( -0.974 -1.687 -2.866) 3.465 15.593 ( 0.974 1.687 -2.866) 3.465 19.604 ( -0.000 -0.000 6.614) 6.614 19.806 ( -0.000 -0.000 -9.192) 9.192 19.943 ( -0.794 -1.376 2.007) 2.560 19.943 ( 0.794 1.376 2.007) 2.560 20.010 ( -1.018 -1.764 -3.283) 3.863 20.010 ( 1.018 1.764 -3.283) 3.863 25.173 ( -0.000 -0.000 6.255) 6.255 25.335 ( -0.000 -0.000 -6.345) 6.345 25.599 ( -2.173 -3.765 4.275) 6.097 25.599 ( 2.173 3.765 4.275) 6.097 25.700 ( -2.273 -3.937 -3.626) 5.815 25.700 ( 2.273 3.937 -3.626) 5.815 27.155 ( -0.000 -0.000 0.787) 0.787 27.176 ( -0.000 -0.000 -0.855) 0.855 27.270 ( -0.934 -1.618 1.039) 2.138 27.270 ( 0.934 1.618 1.039) 2.138 27.290 ( -0.925 -1.603 0.125) 1.855 27.290 ( 0.925 1.603 0.125) 1.855 27.328 ( -0.000 -0.000 5.743) 5.743 27.475 ( -0.000 -0.000 -5.606) 5.606 27.494 ( -1.069 -1.851 4.297) 4.799 27.494 ( 1.069 1.851 4.297) 4.799 27.599 ( -0.106 -0.184 -0.734) 0.764 27.599 ( 0.106 0.184 -0.734) 0.764 27.701 ( -0.000 -0.000 9.205) 9.205 27.740 ( -2.233 -3.867 -0.590) 4.505 27.740 ( 2.233 3.867 -0.590) 4.505 27.808 ( -2.241 -3.882 -3.634) 5.770 27.808 ( 2.241 3.882 -3.634) 5.770 27.922 ( -0.000 -0.000 -7.971) 7.971 28.023 ( -0.000 -0.000 1.299) 1.299 28.054 ( -1.219 -2.112 2.385) 3.411 28.054 ( 1.219 2.112 2.385) 3.411 28.055 ( -0.000 -0.000 -1.234) 1.234 28.135 ( -0.981 -1.700 -3.855) 4.326 28.135 ( 0.981 1.700 -3.855) 4.326 28.210 ( -0.544 -0.942 2.318) 2.561 28.210 ( 0.544 0.942 2.318) 2.561 28.263 ( -0.988 -1.711 -1.714) 2.616 28.263 ( 0.988 1.711 -1.714) 2.616 28.263 ( -0.000 -0.000 4.287) 4.287 28.395 ( -0.000 -0.000 -6.251) 6.251 30.060 ( -0.000 -0.000 16.808) 16.808 30.346 ( -2.658 -4.604 10.217) 11.517 30.346 ( 2.658 4.604 10.217) 11.517 30.477 ( 0.000 0.000 -15.931) 15.931 30.606 ( -2.316 -4.012 -10.079) 11.093 30.606 ( 2.316 4.012 -10.079) 11.093 =================== 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 3/25272 10.0 1298.224 1298.224 614.577 -0.000 0.000 0.000 3/25272 20.0 94.469 94.469 85.131 -0.000 0.000 0.000 3/25272 30.0 24.942 24.942 25.304 -0.000 0.000 0.000 3/25272 40.0 11.949 11.949 12.601 -0.000 0.000 0.000 3/25272 50.0 7.462 7.462 8.018 -0.000 0.000 0.000 3/25272 60.0 5.352 5.352 5.824 -0.000 0.000 0.000 3/25272 70.0 4.165 4.165 4.580 -0.000 0.000 0.000 3/25272 80.0 3.414 3.414 3.792 -0.000 0.000 -0.000 3/25272 90.0 2.900 2.900 3.254 -0.000 0.000 -0.000 3/25272 100.0 2.527 2.527 2.864 -0.000 0.000 -0.000 3/25272 110.0 2.243 2.243 2.570 -0.000 0.000 -0.000 3/25272 120.0 2.021 2.021 2.341 -0.000 0.000 -0.000 3/25272 130.0 1.841 1.841 2.156 -0.000 0.000 -0.000 3/25272 140.0 1.692 1.692 2.004 -0.000 0.000 -0.000 3/25272 150.0 1.568 1.568 1.876 -0.000 0.000 -0.000 3/25272 160.0 1.461 1.461 1.767 -0.000 0.000 -0.000 3/25272 170.0 1.369 1.369 1.672 -0.000 0.000 -0.000 3/25272 180.0 1.289 1.289 1.589 -0.000 0.000 -0.000 3/25272 190.0 1.218 1.218 1.514 -0.000 0.000 -0.000 3/25272 200.0 1.155 1.155 1.448 -0.000 0.000 -0.000 3/25272 210.0 1.098 1.098 1.388 -0.000 0.000 -0.000 3/25272 220.0 1.047 1.047 1.333 -0.000 0.000 -0.000 3/25272 230.0 1.001 1.001 1.283 -0.000 0.000 -0.000 3/25272 240.0 0.959 0.959 1.237 -0.000 0.000 -0.000 3/25272 250.0 0.921 0.921 1.194 -0.000 0.000 -0.000 3/25272 260.0 0.885 0.885 1.154 -0.000 0.000 -0.000 3/25272 270.0 0.853 0.853 1.118 -0.000 0.000 -0.000 3/25272 280.0 0.823 0.823 1.083 -0.000 0.000 -0.000 3/25272 290.0 0.795 0.795 1.051 -0.000 0.000 -0.000 3/25272 300.0 0.769 0.769 1.020 -0.000 0.000 -0.000 3/25272 310.0 0.744 0.744 0.992 -0.000 0.000 -0.000 3/25272 320.0 0.721 0.721 0.965 -0.000 0.000 -0.000 3/25272 330.0 0.700 0.700 0.939 -0.000 0.000 -0.000 3/25272 340.0 0.680 0.680 0.915 -0.000 0.000 -0.000 3/25272 350.0 0.661 0.661 0.892 -0.000 0.000 -0.000 3/25272 360.0 0.643 0.643 0.870 -0.000 0.000 -0.000 3/25272 370.0 0.626 0.626 0.849 -0.000 0.000 -0.000 3/25272 380.0 0.610 0.610 0.830 -0.000 0.000 -0.000 3/25272 390.0 0.595 0.595 0.811 -0.000 0.000 -0.000 3/25272 400.0 0.581 0.581 0.793 -0.000 0.000 -0.000 3/25272 410.0 0.567 0.567 0.776 -0.000 0.000 -0.000 3/25272 420.0 0.554 0.554 0.759 -0.000 0.000 -0.000 3/25272 430.0 0.541 0.541 0.743 -0.000 0.000 -0.000 3/25272 440.0 0.529 0.529 0.728 -0.000 0.000 -0.000 3/25272 450.0 0.518 0.518 0.713 -0.000 0.000 -0.000 3/25272 460.0 0.507 0.507 0.699 -0.000 0.000 -0.000 3/25272 470.0 0.497 0.497 0.686 -0.000 0.000 -0.000 3/25272 480.0 0.486 0.486 0.673 -0.000 0.000 -0.000 3/25272 490.0 0.477 0.477 0.660 -0.000 0.000 -0.000 3/25272 500.0 0.468 0.468 0.648 -0.000 0.000 -0.000 3/25272 510.0 0.459 0.459 0.637 -0.000 0.000 -0.000 3/25272 520.0 0.450 0.450 0.626 -0.000 0.000 -0.000 3/25272 530.0 0.442 0.442 0.615 -0.000 0.000 -0.000 3/25272 540.0 0.434 0.434 0.604 -0.000 0.000 -0.000 3/25272 550.0 0.426 0.426 0.594 -0.000 0.000 -0.000 3/25272 560.0 0.419 0.419 0.584 -0.000 0.000 -0.000 3/25272 570.0 0.412 0.412 0.575 -0.000 0.000 -0.000 3/25272 580.0 0.405 0.405 0.566 -0.000 0.000 -0.000 3/25272 590.0 0.398 0.398 0.557 -0.000 0.000 -0.000 3/25272 600.0 0.392 0.392 0.548 -0.000 0.000 -0.000 3/25272 610.0 0.385 0.385 0.540 -0.000 0.000 -0.000 3/25272 620.0 0.379 0.379 0.532 -0.000 0.000 -0.000 3/25272 630.0 0.373 0.373 0.524 -0.000 0.000 -0.000 3/25272 640.0 0.368 0.368 0.516 -0.000 0.000 -0.000 3/25272 650.0 0.362 0.362 0.509 -0.000 0.000 -0.000 3/25272 660.0 0.357 0.357 0.501 -0.000 0.000 -0.000 3/25272 670.0 0.352 0.352 0.494 -0.000 0.000 -0.000 3/25272 680.0 0.347 0.347 0.487 -0.000 0.000 -0.000 3/25272 690.0 0.342 0.342 0.481 -0.000 0.000 -0.000 3/25272 700.0 0.337 0.337 0.474 -0.000 0.000 -0.000 3/25272 710.0 0.332 0.332 0.468 -0.000 0.000 -0.000 3/25272 720.0 0.328 0.328 0.462 -0.000 0.000 -0.000 3/25272 730.0 0.323 0.323 0.456 -0.000 0.000 -0.000 3/25272 740.0 0.319 0.319 0.450 -0.000 0.000 -0.000 3/25272 750.0 0.315 0.315 0.444 -0.000 0.000 -0.000 3/25272 760.0 0.311 0.311 0.439 -0.000 0.000 -0.000 3/25272 770.0 0.307 0.307 0.433 -0.000 0.000 -0.000 3/25272 780.0 0.303 0.303 0.428 -0.000 0.000 -0.000 3/25272 790.0 0.299 0.299 0.423 -0.000 0.000 -0.000 3/25272 800.0 0.296 0.296 0.418 -0.000 0.000 -0.000 3/25272 810.0 0.292 0.292 0.413 -0.000 0.000 -0.000 3/25272 820.0 0.289 0.289 0.408 -0.000 0.000 -0.000 3/25272 830.0 0.285 0.285 0.403 -0.000 0.000 -0.000 3/25272 840.0 0.282 0.282 0.399 -0.000 0.000 -0.000 3/25272 850.0 0.279 0.279 0.394 -0.000 0.000 -0.000 3/25272 860.0 0.275 0.275 0.390 -0.000 0.000 -0.000 3/25272 870.0 0.272 0.272 0.386 -0.000 0.000 -0.000 3/25272 880.0 0.269 0.269 0.381 -0.000 0.000 -0.000 3/25272 890.0 0.266 0.266 0.377 -0.000 0.000 -0.000 3/25272 900.0 0.263 0.263 0.373 -0.000 0.000 -0.000 3/25272 910.0 0.261 0.261 0.369 -0.000 0.000 -0.000 3/25272 920.0 0.258 0.258 0.365 -0.000 0.000 -0.000 3/25272 930.0 0.255 0.255 0.362 -0.000 0.000 -0.000 3/25272 940.0 0.252 0.252 0.358 -0.000 0.000 -0.000 3/25272 950.0 0.250 0.250 0.354 -0.000 0.000 -0.000 3/25272 960.0 0.247 0.247 0.351 -0.000 0.000 -0.000 3/25272 970.0 0.245 0.245 0.347 -0.000 0.000 -0.000 3/25272 980.0 0.242 0.242 0.344 -0.000 0.000 -0.000 3/25272 990.0 0.240 0.240 0.340 -0.000 0.000 -0.000 3/25272 1000.0 0.237 0.237 0.337 -0.000 0.000 -0.000 3/25272 Thermal conductivity related properties were written into "kappa-m663.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:21:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|