----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 00:46:34]------------------------- 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: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3cm (185) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.271164952106253 0.000000000000000 0.000000000000000 b -3.135582476053127 5.430988159846637 0.000000000000000 c 0.000000000000000 0.000000000000000 12.216595970000000 Atomic positions (fractional): *1 Dy 0.66666666666667 0.33333333333333 0.77033732470649 162.500 *2 Dy 0.00000000000000 0.00000000000000 0.73336923466036 162.500 3 Dy 0.00000000000000 0.00000000000000 0.23336923466036 162.500 4 Dy 0.66666666666667 0.33333333333333 0.27033732470649 162.500 5 Dy 0.33333333333333 0.66666666666667 0.27033732470649 162.500 6 Dy 0.33333333333333 0.66666666666667 0.77033732470649 162.500 *7 In 0.33349326008230 0.33349326008230 0.50413491387985 114.818 8 In 0.66650673991770 0.66650673991770 0.00413491387985 114.818 9 In 0.00000000000000 0.66650673991770 0.50413491387985 114.818 10 In 0.00000000000000 0.33349326008230 0.00413491387985 114.818 11 In 0.33349326008230 0.00000000000000 0.00413491387985 114.818 12 In 0.66650673991770 0.00000000000000 0.50413491387985 114.818 *13 O 0.30471673014960 0.30471673014960 0.33196473894704 15.999 *14 O 0.36363561099517 0.36363561099517 0.67424073255404 15.999 15 O 0.63636438900483 0.63636438900483 0.17424073255403 15.999 16 O 0.69528326985040 0.69528326985040 0.83196473894704 15.999 *17 O 0.66666666666667 0.33333333333333 0.97277273130912 15.999 *18 O 0.00000000000000 0.00000000000000 0.53810480716567 15.999 19 O 0.66666666666667 0.33333333333333 0.47277273130912 15.999 20 O 0.00000000000000 0.00000000000000 0.03810480716567 15.999 21 O 0.00000000000000 0.69528326985040 0.33196473894704 15.999 22 O 0.00000000000000 0.63636438900483 0.67424073255404 15.999 23 O 0.30471673014960 0.00000000000000 0.83196473894704 15.999 24 O 0.00000000000000 0.36363561099517 0.17424073255403 15.999 25 O 0.00000000000000 0.30471673014960 0.83196473894704 15.999 26 O 0.36363561099517 0.00000000000000 0.17424073255403 15.999 27 O 0.33333333333333 0.66666666666667 0.47277273130912 15.999 28 O 0.33333333333333 0.66666666666667 0.97277273130912 15.999 29 O 0.63636438900483 0.00000000000000 0.67424073255404 15.999 30 O 0.69528326985040 0.00000000000000 0.33196473894704 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.271164952106253 0.000000000000000 0.000000000000000 b -3.135582476053127 5.430988159846637 0.000000000000000 c 0.000000000000000 0.000000000000000 12.216595970000000 Atomic positions (fractional): *1 Dy 0.66666666666667 0.33333333333333 0.77033732470649 162.500 > 1 *2 Dy 0.00000000000000 0.00000000000000 0.73336923466036 162.500 > 2 3 Dy 0.00000000000000 0.00000000000000 0.23336923466036 162.500 > 3 4 Dy 0.66666666666667 0.33333333333333 0.27033732470649 162.500 > 4 5 Dy 0.33333333333333 0.66666666666667 0.27033732470649 162.500 > 5 6 Dy 0.33333333333333 0.66666666666667 0.77033732470649 162.500 > 6 *7 In 0.33349326008230 0.33349326008230 0.50413491387985 114.818 > 7 8 In 0.66650673991770 0.66650673991770 0.00413491387985 114.818 > 8 9 In 0.00000000000000 0.66650673991770 0.50413491387985 114.818 > 9 10 In 0.00000000000000 0.33349326008230 0.00413491387985 114.818 > 10 11 In 0.33349326008230 0.00000000000000 0.00413491387985 114.818 > 11 12 In 0.66650673991770 0.00000000000000 0.50413491387985 114.818 > 12 *13 O 0.30471673014960 0.30471673014960 0.33196473894704 15.999 > 13 *14 O 0.36363561099517 0.36363561099517 0.67424073255404 15.999 > 14 15 O 0.63636438900483 0.63636438900483 0.17424073255403 15.999 > 15 16 O 0.69528326985040 0.69528326985040 0.83196473894704 15.999 > 16 *17 O 0.66666666666667 0.33333333333333 0.97277273130912 15.999 > 17 *18 O 0.00000000000000 0.00000000000000 0.53810480716567 15.999 > 18 19 O 0.66666666666667 0.33333333333333 0.47277273130912 15.999 > 19 20 O 0.00000000000000 0.00000000000000 0.03810480716567 15.999 > 20 21 O 0.00000000000000 0.69528326985040 0.33196473894704 15.999 > 21 22 O 0.00000000000000 0.63636438900483 0.67424073255404 15.999 > 22 23 O 0.30471673014960 0.00000000000000 0.83196473894704 15.999 > 23 24 O 0.00000000000000 0.36363561099517 0.17424073255403 15.999 > 24 25 O 0.00000000000000 0.30471673014960 0.83196473894704 15.999 > 25 26 O 0.36363561099517 0.00000000000000 0.17424073255403 15.999 > 26 27 O 0.33333333333333 0.66666666666667 0.47277273130912 15.999 > 27 28 O 0.33333333333333 0.66666666666667 0.97277273130912 15.999 > 28 29 O 0.63636438900483 0.00000000000000 0.67424073255404 15.999 > 29 30 O 0.69528326985040 0.00000000000000 0.33196473894704 15.999 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.542329904212506 0.000000000000000 0.000000000000000 b -6.271164952106254 10.861976319693275 0.000000000000000 c 0.000000000000000 0.000000000000000 12.216595970000000 Atomic positions (fractional): *1 Dy 0.33333333333333 0.16666666666667 0.77033732470649 162.500 > 1 2 Dy 0.83333333333333 0.16666666666667 0.77033732470649 162.500 > 1 3 Dy 0.33333333333333 0.66666666666667 0.77033732470649 162.500 > 1 4 Dy 0.83333333333333 0.66666666666667 0.77033732470649 162.500 > 1 *5 Dy 0.00000000000000 0.00000000000000 0.73336923466036 162.500 > 2 6 Dy 0.50000000000000 0.00000000000000 0.73336923466036 162.500 > 2 7 Dy 0.00000000000000 0.50000000000000 0.73336923466036 162.500 > 2 8 Dy 0.50000000000000 0.50000000000000 0.73336923466036 162.500 > 2 9 Dy 0.00000000000000 0.00000000000000 0.23336923466036 162.500 > 3 10 Dy 0.50000000000000 0.00000000000000 0.23336923466036 162.500 > 3 11 Dy 0.00000000000000 0.50000000000000 0.23336923466036 162.500 > 3 12 Dy 0.50000000000000 0.50000000000000 0.23336923466036 162.500 > 3 13 Dy 0.33333333333333 0.16666666666667 0.27033732470649 162.500 > 4 14 Dy 0.83333333333333 0.16666666666667 0.27033732470649 162.500 > 4 15 Dy 0.33333333333333 0.66666666666667 0.27033732470649 162.500 > 4 16 Dy 0.83333333333333 0.66666666666667 0.27033732470649 162.500 > 4 17 Dy 0.16666666666667 0.33333333333333 0.27033732470649 162.500 > 5 18 Dy 0.66666666666667 0.33333333333333 0.27033732470649 162.500 > 5 19 Dy 0.16666666666667 0.83333333333333 0.27033732470649 162.500 > 5 20 Dy 0.66666666666667 0.83333333333333 0.27033732470649 162.500 > 5 21 Dy 0.16666666666667 0.33333333333333 0.77033732470649 162.500 > 6 22 Dy 0.66666666666667 0.33333333333333 0.77033732470649 162.500 > 6 23 Dy 0.16666666666667 0.83333333333333 0.77033732470649 162.500 > 6 24 Dy 0.66666666666667 0.83333333333333 0.77033732470649 162.500 > 6 *25 In 0.16674663004115 0.16674663004115 0.50413491387985 114.818 > 7 26 In 0.66674663004115 0.16674663004115 0.50413491387985 114.818 > 7 27 In 0.16674663004115 0.66674663004115 0.50413491387985 114.818 > 7 28 In 0.66674663004115 0.66674663004115 0.50413491387985 114.818 > 7 29 In 0.33325336995885 0.33325336995885 0.00413491387985 114.818 > 8 30 In 0.83325336995885 0.33325336995885 0.00413491387985 114.818 > 8 31 In 0.33325336995885 0.83325336995885 0.00413491387985 114.818 > 8 32 In 0.83325336995885 0.83325336995885 0.00413491387985 114.818 > 8 33 In 0.00000000000000 0.33325336995885 0.50413491387985 114.818 > 9 34 In 0.50000000000000 0.33325336995885 0.50413491387985 114.818 > 9 35 In 0.00000000000000 0.83325336995885 0.50413491387985 114.818 > 9 36 In 0.50000000000000 0.83325336995885 0.50413491387985 114.818 > 9 37 In 0.00000000000000 0.16674663004115 0.00413491387985 114.818 > 10 38 In 0.50000000000000 0.16674663004115 0.00413491387985 114.818 > 10 39 In 0.00000000000000 0.66674663004115 0.00413491387985 114.818 > 10 40 In 0.50000000000000 0.66674663004115 0.00413491387985 114.818 > 10 41 In 0.16674663004115 0.00000000000000 0.00413491387985 114.818 > 11 42 In 0.66674663004115 0.00000000000000 0.00413491387985 114.818 > 11 43 In 0.16674663004115 0.50000000000000 0.00413491387985 114.818 > 11 44 In 0.66674663004115 0.50000000000000 0.00413491387985 114.818 > 11 45 In 0.33325336995885 0.00000000000000 0.50413491387985 114.818 > 12 46 In 0.83325336995885 0.00000000000000 0.50413491387985 114.818 > 12 47 In 0.33325336995885 0.50000000000000 0.50413491387985 114.818 > 12 48 In 0.83325336995885 0.50000000000000 0.50413491387985 114.818 > 12 *49 O 0.15235836507480 0.15235836507480 0.33196473894704 15.999 > 13 50 O 0.65235836507480 0.15235836507480 0.33196473894704 15.999 > 13 51 O 0.15235836507480 0.65235836507480 0.33196473894704 15.999 > 13 52 O 0.65235836507480 0.65235836507480 0.33196473894704 15.999 > 13 *53 O 0.18181780549758 0.18181780549758 0.67424073255404 15.999 > 14 54 O 0.68181780549758 0.18181780549758 0.67424073255404 15.999 > 14 55 O 0.18181780549758 0.68181780549758 0.67424073255404 15.999 > 14 56 O 0.68181780549758 0.68181780549758 0.67424073255404 15.999 > 14 57 O 0.31818219450242 0.31818219450242 0.17424073255403 15.999 > 15 58 O 0.81818219450242 0.31818219450242 0.17424073255403 15.999 > 15 59 O 0.31818219450242 0.81818219450242 0.17424073255403 15.999 > 15 60 O 0.81818219450242 0.81818219450242 0.17424073255403 15.999 > 15 61 O 0.34764163492520 0.34764163492520 0.83196473894704 15.999 > 16 62 O 0.84764163492520 0.34764163492520 0.83196473894704 15.999 > 16 63 O 0.34764163492520 0.84764163492520 0.83196473894704 15.999 > 16 64 O 0.84764163492520 0.84764163492520 0.83196473894704 15.999 > 16 *65 O 0.33333333333333 0.16666666666667 0.97277273130912 15.999 > 17 66 O 0.83333333333333 0.16666666666667 0.97277273130912 15.999 > 17 67 O 0.33333333333333 0.66666666666667 0.97277273130912 15.999 > 17 68 O 0.83333333333333 0.66666666666667 0.97277273130912 15.999 > 17 *69 O 0.00000000000000 0.00000000000000 0.53810480716567 15.999 > 18 70 O 0.50000000000000 0.00000000000000 0.53810480716567 15.999 > 18 71 O 0.00000000000000 0.50000000000000 0.53810480716567 15.999 > 18 72 O 0.50000000000000 0.50000000000000 0.53810480716567 15.999 > 18 73 O 0.33333333333333 0.16666666666667 0.47277273130912 15.999 > 19 74 O 0.83333333333333 0.16666666666667 0.47277273130912 15.999 > 19 75 O 0.33333333333333 0.66666666666667 0.47277273130912 15.999 > 19 76 O 0.83333333333333 0.66666666666667 0.47277273130912 15.999 > 19 77 O 0.00000000000000 0.00000000000000 0.03810480716567 15.999 > 20 78 O 0.50000000000000 0.00000000000000 0.03810480716567 15.999 > 20 79 O 0.00000000000000 0.50000000000000 0.03810480716567 15.999 > 20 80 O 0.50000000000000 0.50000000000000 0.03810480716567 15.999 > 20 81 O 0.00000000000000 0.34764163492520 0.33196473894704 15.999 > 21 82 O 0.50000000000000 0.34764163492520 0.33196473894704 15.999 > 21 83 O 0.00000000000000 0.84764163492520 0.33196473894704 15.999 > 21 84 O 0.50000000000000 0.84764163492520 0.33196473894704 15.999 > 21 85 O 0.00000000000000 0.31818219450242 0.67424073255404 15.999 > 22 86 O 0.50000000000000 0.31818219450242 0.67424073255404 15.999 > 22 87 O 0.00000000000000 0.81818219450242 0.67424073255404 15.999 > 22 88 O 0.50000000000000 0.81818219450242 0.67424073255404 15.999 > 22 89 O 0.15235836507480 0.00000000000000 0.83196473894704 15.999 > 23 90 O 0.65235836507480 0.00000000000000 0.83196473894704 15.999 > 23 91 O 0.15235836507480 0.50000000000000 0.83196473894704 15.999 > 23 92 O 0.65235836507480 0.50000000000000 0.83196473894704 15.999 > 23 93 O 0.00000000000000 0.18181780549758 0.17424073255403 15.999 > 24 94 O 0.50000000000000 0.18181780549758 0.17424073255403 15.999 > 24 95 O 0.00000000000000 0.68181780549758 0.17424073255403 15.999 > 24 96 O 0.50000000000000 0.68181780549758 0.17424073255403 15.999 > 24 97 O 0.00000000000000 0.15235836507480 0.83196473894704 15.999 > 25 98 O 0.50000000000000 0.15235836507480 0.83196473894704 15.999 > 25 99 O 0.00000000000000 0.65235836507480 0.83196473894704 15.999 > 25 100 O 0.50000000000000 0.65235836507480 0.83196473894704 15.999 > 25 101 O 0.18181780549758 0.00000000000000 0.17424073255403 15.999 > 26 102 O 0.68181780549758 0.00000000000000 0.17424073255403 15.999 > 26 103 O 0.18181780549758 0.50000000000000 0.17424073255403 15.999 > 26 104 O 0.68181780549758 0.50000000000000 0.17424073255403 15.999 > 26 105 O 0.16666666666667 0.33333333333333 0.47277273130912 15.999 > 27 106 O 0.66666666666667 0.33333333333333 0.47277273130912 15.999 > 27 107 O 0.16666666666667 0.83333333333333 0.47277273130912 15.999 > 27 108 O 0.66666666666667 0.83333333333333 0.47277273130912 15.999 > 27 109 O 0.16666666666667 0.33333333333333 0.97277273130912 15.999 > 28 110 O 0.66666666666667 0.33333333333333 0.97277273130912 15.999 > 28 111 O 0.16666666666667 0.83333333333333 0.97277273130912 15.999 > 28 112 O 0.66666666666667 0.83333333333333 0.97277273130912 15.999 > 28 113 O 0.31818219450242 0.00000000000000 0.67424073255404 15.999 > 29 114 O 0.81818219450242 0.00000000000000 0.67424073255404 15.999 > 29 115 O 0.31818219450242 0.50000000000000 0.67424073255404 15.999 > 29 116 O 0.81818219450242 0.50000000000000 0.67424073255404 15.999 > 29 117 O 0.34764163492520 0.00000000000000 0.33196473894704 15.999 > 30 118 O 0.84764163492520 0.00000000000000 0.33196473894704 15.999 > 30 119 O 0.34764163492520 0.50000000000000 0.33196473894704 15.999 > 30 120 O 0.84764163492520 0.50000000000000 0.33196473894704 15.999 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4701463 0.0000000 0.0000000 0.0000000 4.4701463 0.0000000 0.0000000 0.0000000 4.5994104 -------------------------- Born effective charges -------------------------- 1 Dy 3.9899355 -0.0865362 -0.0000000 0.0865361 3.9899355 0.0000000 0.0000000 -0.0000000 3.4129503 2 Dy 3.9311585 -0.0000000 -0.0000000 0.0000000 3.9311585 0.0000000 0.0000000 -0.0000000 3.5117489 3 Dy 3.9311585 -0.0000000 -0.0000000 0.0000000 3.9311585 0.0000000 0.0000000 -0.0000000 3.5117489 4 Dy 3.9899355 0.0865362 -0.0000000 -0.0865361 3.9899355 0.0000000 0.0000000 -0.0000000 3.4129503 5 Dy 3.9899355 -0.0865362 -0.0000000 0.0865361 3.9899355 0.0000000 0.0000000 -0.0000000 3.4129503 6 Dy 3.9899355 0.0865362 -0.0000000 -0.0865361 3.9899355 0.0000000 0.0000000 -0.0000000 3.4129503 7 In 2.8669551 -0.0023550 -0.1002685 -0.0023550 2.8642359 -0.1736701 -0.0071170 -0.0123270 3.4221830 8 In 2.8669551 -0.0023550 0.1002685 -0.0023550 2.8642359 0.1736701 0.0071170 0.0123270 3.4221830 9 In 2.8669551 0.0023550 -0.1002685 0.0023550 2.8642359 0.1736701 -0.0071170 0.0123270 3.4221830 10 In 2.8669551 0.0023550 0.1002685 0.0023550 2.8642359 -0.1736701 0.0071170 -0.0123270 3.4221830 11 In 2.8628762 0.0000000 -0.2005369 0.0000000 2.8683148 0.0000000 -0.0142340 0.0000000 3.4221830 12 In 2.8628762 0.0000000 0.2005369 0.0000000 2.8683148 0.0000000 0.0142340 -0.0000000 3.4221830 13 O -2.3724422 -0.0170363 -0.1282178 -0.0170363 -2.3921141 -0.2220798 -0.0877085 -0.1519156 -2.3518428 14 O -2.2758238 0.0350933 -0.1085871 0.0350933 -2.2353015 -0.1880783 -0.0669832 -0.1160182 -2.4644812 15 O -2.2758238 0.0350933 0.1085871 0.0350933 -2.2353015 0.1880783 0.0669832 0.1160182 -2.4644812 16 O -2.3724422 -0.0170363 0.1282178 -0.0170363 -2.3921141 0.2220798 0.0877085 0.1519156 -2.3518428 17 O -2.1992810 0.0084373 -0.0000000 -0.0084373 -2.1992810 0.0000000 0.0000000 -0.0000000 -2.0213028 18 O -2.1957316 -0.0000000 -0.0000000 0.0000000 -2.1957316 0.0000000 0.0000000 -0.0000000 -2.1126208 19 O -2.1992810 -0.0084373 -0.0000000 0.0084373 -2.1992810 0.0000000 0.0000000 -0.0000000 -2.0213028 20 O -2.1957316 -0.0000000 -0.0000000 0.0000000 -2.1957316 0.0000000 0.0000000 -0.0000000 -2.1126208 21 O -2.3724422 0.0170363 -0.1282178 0.0170363 -2.3921141 0.2220798 -0.0877085 0.1519156 -2.3518428 22 O -2.2758238 -0.0350933 -0.1085871 -0.0350933 -2.2353015 0.1880783 -0.0669832 0.1160182 -2.4644812 23 O -2.4019500 0.0000000 -0.2564357 0.0000000 -2.3626063 0.0000000 -0.1754170 0.0000000 -2.3518428 24 O -2.2758238 -0.0350933 0.1085871 -0.0350933 -2.2353015 -0.1880783 0.0669832 -0.1160182 -2.4644812 25 O -2.3724422 0.0170363 0.1282178 0.0170363 -2.3921141 -0.2220798 0.0877085 -0.1519156 -2.3518428 26 O -2.2150403 -0.0000000 -0.2171741 0.0000000 -2.2960849 0.0000000 -0.1339663 0.0000000 -2.4644812 27 O -2.1992810 0.0084373 -0.0000000 -0.0084373 -2.1992810 0.0000000 0.0000000 -0.0000000 -2.0213028 28 O -2.1992810 -0.0084373 -0.0000000 0.0084373 -2.1992810 0.0000000 0.0000000 -0.0000000 -2.0213028 29 O -2.2150403 -0.0000000 0.2171741 0.0000000 -2.2960849 0.0000000 0.1339663 -0.0000000 -2.4644812 30 O -2.4019500 0.0000000 0.2564357 0.0000000 -2.3626063 0.0000000 0.1754170 -0.0000000 -2.3518428 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1450 Number of blocks in projector: 802 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: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 660 / 660 (1) 153 eigenvectors found. (1) Complementary block size: 19 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 214 Use standard eigh solver. Tree of FC basis block matrices: - (1450, 1425), data: False |-- (214, 207), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 10), data: (576, 16) @ (16, 10) |-- (76, 72), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (660, 648), data: False |-- (660, 7), data: (660, 19) @ (19, 7) |-- (160, 153), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.016 Solver_block: 100 / 320 - Time: 1.983 Solver_block: 200 / 320 - Time: 2.005 Solver_block: 300 / 320 - Time: 2.000 Solver_block: 320 / 320 - Time: 0.474 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.508 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yx) 0.00000000 (yx) Permutation basis: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1450 Number of blocks in projector: 802 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: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 660 / 660 (1) 153 eigenvectors found. (1) Complementary block size: 19 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 214 Use standard eigh solver. Tree of FC basis block matrices: - (1450, 1425), data: False |-- (214, 207), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 10), data: (576, 16) @ (16, 10) |-- (76, 72), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (660, 648), data: False |-- (660, 7), data: (660, 19) @ (19, 7) |-- (160, 153), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yx) 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 2026-01-09 00:46:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:46:56]------------------------- 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): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3cm (185) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.271164952106253 0.000000000000000 0.000000000000000 b -3.135582476053127 5.430988159846637 0.000000000000000 c 0.000000000000000 0.000000000000000 12.216595970000000 Atomic positions (fractional): 1 Dy 0.66666666666667 0.33333333333333 0.77033732470649 162.500 2 Dy 0.00000000000000 0.00000000000000 0.73336923466036 162.500 3 Dy 0.00000000000000 0.00000000000000 0.23336923466036 162.500 4 Dy 0.66666666666667 0.33333333333333 0.27033732470649 162.500 5 Dy 0.33333333333333 0.66666666666667 0.27033732470649 162.500 6 Dy 0.33333333333333 0.66666666666667 0.77033732470649 162.500 7 In 0.33349326008230 0.33349326008230 0.50413491387985 114.818 8 In 0.66650673991770 0.66650673991770 0.00413491387985 114.818 9 In 0.00000000000000 0.66650673991770 0.50413491387985 114.818 10 In 0.00000000000000 0.33349326008230 0.00413491387985 114.818 11 In 0.33349326008230 0.00000000000000 0.00413491387985 114.818 12 In 0.66650673991770 0.00000000000000 0.50413491387985 114.818 13 O 0.30471673014960 0.30471673014960 0.33196473894704 15.999 14 O 0.36363561099517 0.36363561099517 0.67424073255404 15.999 15 O 0.63636438900483 0.63636438900483 0.17424073255403 15.999 16 O 0.69528326985040 0.69528326985040 0.83196473894704 15.999 17 O 0.66666666666667 0.33333333333333 0.97277273130912 15.999 18 O 0.00000000000000 0.00000000000000 0.53810480716567 15.999 19 O 0.66666666666667 0.33333333333333 0.47277273130912 15.999 20 O 0.00000000000000 0.00000000000000 0.03810480716567 15.999 21 O 0.00000000000000 0.69528326985040 0.33196473894704 15.999 22 O 0.00000000000000 0.63636438900483 0.67424073255404 15.999 23 O 0.30471673014960 0.00000000000000 0.83196473894704 15.999 24 O 0.00000000000000 0.36363561099517 0.17424073255403 15.999 25 O 0.00000000000000 0.30471673014960 0.83196473894704 15.999 26 O 0.36363561099517 0.00000000000000 0.17424073255403 15.999 27 O 0.33333333333333 0.66666666666667 0.47277273130912 15.999 28 O 0.33333333333333 0.66666666666667 0.97277273130912 15.999 29 O 0.63636438900483 0.00000000000000 0.67424073255404 15.999 30 O 0.69528326985040 0.00000000000000 0.33196473894704 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.542329904212506 0.000000000000000 0.000000000000000 b -6.271164952106254 10.861976319693275 0.000000000000000 c 0.000000000000000 0.000000000000000 12.216595970000000 Atomic positions (fractional): 1 Dy 0.33333333333333 0.16666666666667 0.77033732470649 162.500 > 1 2 Dy 0.83333333333333 0.16666666666667 0.77033732470649 162.500 > 1 3 Dy 0.33333333333333 0.66666666666667 0.77033732470649 162.500 > 1 4 Dy 0.83333333333333 0.66666666666667 0.77033732470649 162.500 > 1 5 Dy 0.00000000000000 0.00000000000000 0.73336923466036 162.500 > 5 6 Dy 0.50000000000000 0.00000000000000 0.73336923466036 162.500 > 5 7 Dy 0.00000000000000 0.50000000000000 0.73336923466036 162.500 > 5 8 Dy 0.50000000000000 0.50000000000000 0.73336923466036 162.500 > 5 9 Dy 0.00000000000000 0.00000000000000 0.23336923466036 162.500 > 9 10 Dy 0.50000000000000 0.00000000000000 0.23336923466036 162.500 > 9 11 Dy 0.00000000000000 0.50000000000000 0.23336923466036 162.500 > 9 12 Dy 0.50000000000000 0.50000000000000 0.23336923466036 162.500 > 9 13 Dy 0.33333333333333 0.16666666666667 0.27033732470649 162.500 > 13 14 Dy 0.83333333333333 0.16666666666667 0.27033732470649 162.500 > 13 15 Dy 0.33333333333333 0.66666666666667 0.27033732470649 162.500 > 13 16 Dy 0.83333333333333 0.66666666666667 0.27033732470649 162.500 > 13 17 Dy 0.16666666666667 0.33333333333333 0.27033732470649 162.500 > 17 18 Dy 0.66666666666667 0.33333333333333 0.27033732470649 162.500 > 17 19 Dy 0.16666666666667 0.83333333333333 0.27033732470649 162.500 > 17 20 Dy 0.66666666666667 0.83333333333333 0.27033732470649 162.500 > 17 21 Dy 0.16666666666667 0.33333333333333 0.77033732470649 162.500 > 21 22 Dy 0.66666666666667 0.33333333333333 0.77033732470649 162.500 > 21 23 Dy 0.16666666666667 0.83333333333333 0.77033732470649 162.500 > 21 24 Dy 0.66666666666667 0.83333333333333 0.77033732470649 162.500 > 21 25 In 0.16674663004115 0.16674663004115 0.50413491387985 114.818 > 25 26 In 0.66674663004115 0.16674663004115 0.50413491387985 114.818 > 25 27 In 0.16674663004115 0.66674663004115 0.50413491387985 114.818 > 25 28 In 0.66674663004115 0.66674663004115 0.50413491387985 114.818 > 25 29 In 0.33325336995885 0.33325336995885 0.00413491387985 114.818 > 29 30 In 0.83325336995885 0.33325336995885 0.00413491387985 114.818 > 29 31 In 0.33325336995885 0.83325336995885 0.00413491387985 114.818 > 29 32 In 0.83325336995885 0.83325336995885 0.00413491387985 114.818 > 29 33 In 0.00000000000000 0.33325336995885 0.50413491387985 114.818 > 33 34 In 0.50000000000000 0.33325336995885 0.50413491387985 114.818 > 33 35 In 0.00000000000000 0.83325336995885 0.50413491387985 114.818 > 33 36 In 0.50000000000000 0.83325336995885 0.50413491387985 114.818 > 33 37 In 0.00000000000000 0.16674663004115 0.00413491387985 114.818 > 37 38 In 0.50000000000000 0.16674663004115 0.00413491387985 114.818 > 37 39 In 0.00000000000000 0.66674663004115 0.00413491387985 114.818 > 37 40 In 0.50000000000000 0.66674663004115 0.00413491387985 114.818 > 37 41 In 0.16674663004115 0.00000000000000 0.00413491387985 114.818 > 41 42 In 0.66674663004115 0.00000000000000 0.00413491387985 114.818 > 41 43 In 0.16674663004115 0.50000000000000 0.00413491387985 114.818 > 41 44 In 0.66674663004115 0.50000000000000 0.00413491387985 114.818 > 41 45 In 0.33325336995885 0.00000000000000 0.50413491387985 114.818 > 45 46 In 0.83325336995885 0.00000000000000 0.50413491387985 114.818 > 45 47 In 0.33325336995885 0.50000000000000 0.50413491387985 114.818 > 45 48 In 0.83325336995885 0.50000000000000 0.50413491387985 114.818 > 45 49 O 0.15235836507480 0.15235836507480 0.33196473894704 15.999 > 49 50 O 0.65235836507480 0.15235836507480 0.33196473894704 15.999 > 49 51 O 0.15235836507480 0.65235836507480 0.33196473894704 15.999 > 49 52 O 0.65235836507480 0.65235836507480 0.33196473894704 15.999 > 49 53 O 0.18181780549758 0.18181780549758 0.67424073255404 15.999 > 53 54 O 0.68181780549758 0.18181780549758 0.67424073255404 15.999 > 53 55 O 0.18181780549758 0.68181780549758 0.67424073255404 15.999 > 53 56 O 0.68181780549758 0.68181780549758 0.67424073255404 15.999 > 53 57 O 0.31818219450242 0.31818219450242 0.17424073255403 15.999 > 57 58 O 0.81818219450242 0.31818219450242 0.17424073255403 15.999 > 57 59 O 0.31818219450242 0.81818219450242 0.17424073255403 15.999 > 57 60 O 0.81818219450242 0.81818219450242 0.17424073255403 15.999 > 57 61 O 0.34764163492520 0.34764163492520 0.83196473894704 15.999 > 61 62 O 0.84764163492520 0.34764163492520 0.83196473894704 15.999 > 61 63 O 0.34764163492520 0.84764163492520 0.83196473894704 15.999 > 61 64 O 0.84764163492520 0.84764163492520 0.83196473894704 15.999 > 61 65 O 0.33333333333333 0.16666666666667 0.97277273130912 15.999 > 65 66 O 0.83333333333333 0.16666666666667 0.97277273130912 15.999 > 65 67 O 0.33333333333333 0.66666666666667 0.97277273130912 15.999 > 65 68 O 0.83333333333333 0.66666666666667 0.97277273130912 15.999 > 65 69 O 0.00000000000000 0.00000000000000 0.53810480716567 15.999 > 69 70 O 0.50000000000000 0.00000000000000 0.53810480716567 15.999 > 69 71 O 0.00000000000000 0.50000000000000 0.53810480716567 15.999 > 69 72 O 0.50000000000000 0.50000000000000 0.53810480716567 15.999 > 69 73 O 0.33333333333333 0.16666666666667 0.47277273130912 15.999 > 73 74 O 0.83333333333333 0.16666666666667 0.47277273130912 15.999 > 73 75 O 0.33333333333333 0.66666666666667 0.47277273130912 15.999 > 73 76 O 0.83333333333333 0.66666666666667 0.47277273130912 15.999 > 73 77 O 0.00000000000000 0.00000000000000 0.03810480716567 15.999 > 77 78 O 0.50000000000000 0.00000000000000 0.03810480716567 15.999 > 77 79 O 0.00000000000000 0.50000000000000 0.03810480716567 15.999 > 77 80 O 0.50000000000000 0.50000000000000 0.03810480716567 15.999 > 77 81 O 0.00000000000000 0.34764163492520 0.33196473894704 15.999 > 81 82 O 0.50000000000000 0.34764163492520 0.33196473894704 15.999 > 81 83 O 0.00000000000000 0.84764163492520 0.33196473894704 15.999 > 81 84 O 0.50000000000000 0.84764163492520 0.33196473894704 15.999 > 81 85 O 0.00000000000000 0.31818219450242 0.67424073255404 15.999 > 85 86 O 0.50000000000000 0.31818219450242 0.67424073255404 15.999 > 85 87 O 0.00000000000000 0.81818219450242 0.67424073255404 15.999 > 85 88 O 0.50000000000000 0.81818219450242 0.67424073255404 15.999 > 85 89 O 0.15235836507480 0.00000000000000 0.83196473894704 15.999 > 89 90 O 0.65235836507480 0.00000000000000 0.83196473894704 15.999 > 89 91 O 0.15235836507480 0.50000000000000 0.83196473894704 15.999 > 89 92 O 0.65235836507480 0.50000000000000 0.83196473894704 15.999 > 89 93 O 0.00000000000000 0.18181780549758 0.17424073255403 15.999 > 93 94 O 0.50000000000000 0.18181780549758 0.17424073255403 15.999 > 93 95 O 0.00000000000000 0.68181780549758 0.17424073255403 15.999 > 93 96 O 0.50000000000000 0.68181780549758 0.17424073255403 15.999 > 93 97 O 0.00000000000000 0.15235836507480 0.83196473894704 15.999 > 97 98 O 0.50000000000000 0.15235836507480 0.83196473894704 15.999 > 97 99 O 0.00000000000000 0.65235836507480 0.83196473894704 15.999 > 97 100 O 0.50000000000000 0.65235836507480 0.83196473894704 15.999 > 97 101 O 0.18181780549758 0.00000000000000 0.17424073255403 15.999 > 101 102 O 0.68181780549758 0.00000000000000 0.17424073255403 15.999 > 101 103 O 0.18181780549758 0.50000000000000 0.17424073255403 15.999 > 101 104 O 0.68181780549758 0.50000000000000 0.17424073255403 15.999 > 101 105 O 0.16666666666667 0.33333333333333 0.47277273130912 15.999 > 105 106 O 0.66666666666667 0.33333333333333 0.47277273130912 15.999 > 105 107 O 0.16666666666667 0.83333333333333 0.47277273130912 15.999 > 105 108 O 0.66666666666667 0.83333333333333 0.47277273130912 15.999 > 105 109 O 0.16666666666667 0.33333333333333 0.97277273130912 15.999 > 109 110 O 0.66666666666667 0.33333333333333 0.97277273130912 15.999 > 109 111 O 0.16666666666667 0.83333333333333 0.97277273130912 15.999 > 109 112 O 0.66666666666667 0.83333333333333 0.97277273130912 15.999 > 109 113 O 0.31818219450242 0.00000000000000 0.67424073255404 15.999 > 113 114 O 0.81818219450242 0.00000000000000 0.67424073255404 15.999 > 113 115 O 0.31818219450242 0.50000000000000 0.67424073255404 15.999 > 113 116 O 0.81818219450242 0.50000000000000 0.67424073255404 15.999 > 113 117 O 0.34764163492520 0.00000000000000 0.33196473894704 15.999 > 117 118 O 0.84764163492520 0.00000000000000 0.33196473894704 15.999 > 117 119 O 0.34764163492520 0.50000000000000 0.33196473894704 15.999 > 117 120 O 0.84764163492520 0.50000000000000 0.33196473894704 15.999 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4701463 0.0000000 0.0000000 0.0000000 4.4701463 0.0000000 0.0000000 0.0000000 4.5994104 -------------------------- Born effective charges -------------------------- 1 Dy 3.9899355 -0.0865362 -0.0000000 0.0865361 3.9899355 0.0000000 0.0000000 -0.0000000 3.4129503 2 Dy 3.9311585 -0.0000000 -0.0000000 0.0000000 3.9311585 0.0000000 0.0000000 -0.0000000 3.5117489 3 Dy 3.9311585 -0.0000000 -0.0000000 0.0000000 3.9311585 0.0000000 0.0000000 -0.0000000 3.5117489 4 Dy 3.9899355 0.0865362 -0.0000000 -0.0865361 3.9899355 0.0000000 0.0000000 -0.0000000 3.4129503 5 Dy 3.9899355 -0.0865362 -0.0000000 0.0865361 3.9899355 0.0000000 0.0000000 -0.0000000 3.4129503 6 Dy 3.9899355 0.0865362 -0.0000000 -0.0865361 3.9899355 0.0000000 0.0000000 -0.0000000 3.4129503 7 In 2.8669551 -0.0023550 -0.1002685 -0.0023550 2.8642359 -0.1736701 -0.0071170 -0.0123270 3.4221830 8 In 2.8669551 -0.0023550 0.1002685 -0.0023550 2.8642359 0.1736701 0.0071170 0.0123270 3.4221830 9 In 2.8669551 0.0023550 -0.1002685 0.0023550 2.8642359 0.1736701 -0.0071170 0.0123270 3.4221830 10 In 2.8669551 0.0023550 0.1002685 0.0023550 2.8642359 -0.1736701 0.0071170 -0.0123270 3.4221830 11 In 2.8628762 0.0000000 -0.2005369 0.0000000 2.8683148 0.0000000 -0.0142340 0.0000000 3.4221830 12 In 2.8628762 0.0000000 0.2005369 0.0000000 2.8683148 0.0000000 0.0142340 -0.0000000 3.4221830 13 O -2.3724422 -0.0170363 -0.1282178 -0.0170363 -2.3921141 -0.2220798 -0.0877085 -0.1519156 -2.3518428 14 O -2.2758238 0.0350933 -0.1085871 0.0350933 -2.2353015 -0.1880783 -0.0669832 -0.1160182 -2.4644812 15 O -2.2758238 0.0350933 0.1085871 0.0350933 -2.2353015 0.1880783 0.0669832 0.1160182 -2.4644812 16 O -2.3724422 -0.0170363 0.1282178 -0.0170363 -2.3921141 0.2220798 0.0877085 0.1519156 -2.3518428 17 O -2.1992810 0.0084373 -0.0000000 -0.0084373 -2.1992810 0.0000000 0.0000000 -0.0000000 -2.0213028 18 O -2.1957316 -0.0000000 -0.0000000 0.0000000 -2.1957316 0.0000000 0.0000000 -0.0000000 -2.1126208 19 O -2.1992810 -0.0084373 -0.0000000 0.0084373 -2.1992810 0.0000000 0.0000000 -0.0000000 -2.0213028 20 O -2.1957316 -0.0000000 -0.0000000 0.0000000 -2.1957316 0.0000000 0.0000000 -0.0000000 -2.1126208 21 O -2.3724422 0.0170363 -0.1282178 0.0170363 -2.3921141 0.2220798 -0.0877085 0.1519156 -2.3518428 22 O -2.2758238 -0.0350933 -0.1085871 -0.0350933 -2.2353015 0.1880783 -0.0669832 0.1160182 -2.4644812 23 O -2.4019500 0.0000000 -0.2564357 0.0000000 -2.3626063 0.0000000 -0.1754170 0.0000000 -2.3518428 24 O -2.2758238 -0.0350933 0.1085871 -0.0350933 -2.2353015 -0.1880783 0.0669832 -0.1160182 -2.4644812 25 O -2.3724422 0.0170363 0.1282178 0.0170363 -2.3921141 -0.2220798 0.0877085 -0.1519156 -2.3518428 26 O -2.2150403 -0.0000000 -0.2171741 0.0000000 -2.2960849 0.0000000 -0.1339663 0.0000000 -2.4644812 27 O -2.1992810 0.0084373 -0.0000000 -0.0084373 -2.1992810 0.0000000 0.0000000 -0.0000000 -2.0213028 28 O -2.1992810 -0.0084373 -0.0000000 0.0084373 -2.1992810 0.0000000 0.0000000 -0.0000000 -2.0213028 29 O -2.2150403 -0.0000000 0.2171741 0.0000000 -2.2960849 0.0000000 0.1339663 -0.0000000 -2.4644812 30 O -2.4019500 0.0000000 0.2564357 0.0000000 -2.3626063 0.0000000 0.1754170 -0.0000000 -2.3518428 ---------------------------------------------------------------------------- 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[ 5, 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: -0.00000003 (xxx) -0.00000003 (xxx) -0.00000003 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000005 (xy) -0.00000005 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 00:47:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:47:16]------------------------- 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): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3cm (185) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.271164952106253 0.000000000000000 0.000000000000000 b -3.135582476053127 5.430988159846637 0.000000000000000 c 0.000000000000000 0.000000000000000 12.216595970000000 Atomic positions (fractional): 1 Dy 0.66666666666667 0.33333333333333 0.77033732470649 162.500 2 Dy 0.00000000000000 0.00000000000000 0.73336923466036 162.500 3 Dy 0.00000000000000 0.00000000000000 0.23336923466036 162.500 4 Dy 0.66666666666667 0.33333333333333 0.27033732470649 162.500 5 Dy 0.33333333333333 0.66666666666667 0.27033732470649 162.500 6 Dy 0.33333333333333 0.66666666666667 0.77033732470649 162.500 7 In 0.33349326008230 0.33349326008230 0.50413491387985 114.818 8 In 0.66650673991770 0.66650673991770 0.00413491387985 114.818 9 In 0.00000000000000 0.66650673991770 0.50413491387985 114.818 10 In 0.00000000000000 0.33349326008230 0.00413491387985 114.818 11 In 0.33349326008230 0.00000000000000 0.00413491387985 114.818 12 In 0.66650673991770 0.00000000000000 0.50413491387985 114.818 13 O 0.30471673014960 0.30471673014960 0.33196473894704 15.999 14 O 0.36363561099517 0.36363561099517 0.67424073255404 15.999 15 O 0.63636438900483 0.63636438900483 0.17424073255403 15.999 16 O 0.69528326985040 0.69528326985040 0.83196473894704 15.999 17 O 0.66666666666667 0.33333333333333 0.97277273130912 15.999 18 O 0.00000000000000 0.00000000000000 0.53810480716567 15.999 19 O 0.66666666666667 0.33333333333333 0.47277273130912 15.999 20 O 0.00000000000000 0.00000000000000 0.03810480716567 15.999 21 O 0.00000000000000 0.69528326985040 0.33196473894704 15.999 22 O 0.00000000000000 0.63636438900483 0.67424073255404 15.999 23 O 0.30471673014960 0.00000000000000 0.83196473894704 15.999 24 O 0.00000000000000 0.36363561099517 0.17424073255403 15.999 25 O 0.00000000000000 0.30471673014960 0.83196473894704 15.999 26 O 0.36363561099517 0.00000000000000 0.17424073255403 15.999 27 O 0.33333333333333 0.66666666666667 0.47277273130912 15.999 28 O 0.33333333333333 0.66666666666667 0.97277273130912 15.999 29 O 0.63636438900483 0.00000000000000 0.67424073255404 15.999 30 O 0.69528326985040 0.00000000000000 0.33196473894704 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.542329904212506 0.000000000000000 0.000000000000000 b -6.271164952106254 10.861976319693275 0.000000000000000 c 0.000000000000000 0.000000000000000 12.216595970000000 Atomic positions (fractional): 1 Dy 0.33333333333333 0.16666666666667 0.77033732470649 162.500 > 1 2 Dy 0.83333333333333 0.16666666666667 0.77033732470649 162.500 > 1 3 Dy 0.33333333333333 0.66666666666667 0.77033732470649 162.500 > 1 4 Dy 0.83333333333333 0.66666666666667 0.77033732470649 162.500 > 1 5 Dy 0.00000000000000 0.00000000000000 0.73336923466036 162.500 > 5 6 Dy 0.50000000000000 0.00000000000000 0.73336923466036 162.500 > 5 7 Dy 0.00000000000000 0.50000000000000 0.73336923466036 162.500 > 5 8 Dy 0.50000000000000 0.50000000000000 0.73336923466036 162.500 > 5 9 Dy 0.00000000000000 0.00000000000000 0.23336923466036 162.500 > 9 10 Dy 0.50000000000000 0.00000000000000 0.23336923466036 162.500 > 9 11 Dy 0.00000000000000 0.50000000000000 0.23336923466036 162.500 > 9 12 Dy 0.50000000000000 0.50000000000000 0.23336923466036 162.500 > 9 13 Dy 0.33333333333333 0.16666666666667 0.27033732470649 162.500 > 13 14 Dy 0.83333333333333 0.16666666666667 0.27033732470649 162.500 > 13 15 Dy 0.33333333333333 0.66666666666667 0.27033732470649 162.500 > 13 16 Dy 0.83333333333333 0.66666666666667 0.27033732470649 162.500 > 13 17 Dy 0.16666666666667 0.33333333333333 0.27033732470649 162.500 > 17 18 Dy 0.66666666666667 0.33333333333333 0.27033732470649 162.500 > 17 19 Dy 0.16666666666667 0.83333333333333 0.27033732470649 162.500 > 17 20 Dy 0.66666666666667 0.83333333333333 0.27033732470649 162.500 > 17 21 Dy 0.16666666666667 0.33333333333333 0.77033732470649 162.500 > 21 22 Dy 0.66666666666667 0.33333333333333 0.77033732470649 162.500 > 21 23 Dy 0.16666666666667 0.83333333333333 0.77033732470649 162.500 > 21 24 Dy 0.66666666666667 0.83333333333333 0.77033732470649 162.500 > 21 25 In 0.16674663004115 0.16674663004115 0.50413491387985 114.818 > 25 26 In 0.66674663004115 0.16674663004115 0.50413491387985 114.818 > 25 27 In 0.16674663004115 0.66674663004115 0.50413491387985 114.818 > 25 28 In 0.66674663004115 0.66674663004115 0.50413491387985 114.818 > 25 29 In 0.33325336995885 0.33325336995885 0.00413491387985 114.818 > 29 30 In 0.83325336995885 0.33325336995885 0.00413491387985 114.818 > 29 31 In 0.33325336995885 0.83325336995885 0.00413491387985 114.818 > 29 32 In 0.83325336995885 0.83325336995885 0.00413491387985 114.818 > 29 33 In 0.00000000000000 0.33325336995885 0.50413491387985 114.818 > 33 34 In 0.50000000000000 0.33325336995885 0.50413491387985 114.818 > 33 35 In 0.00000000000000 0.83325336995885 0.50413491387985 114.818 > 33 36 In 0.50000000000000 0.83325336995885 0.50413491387985 114.818 > 33 37 In 0.00000000000000 0.16674663004115 0.00413491387985 114.818 > 37 38 In 0.50000000000000 0.16674663004115 0.00413491387985 114.818 > 37 39 In 0.00000000000000 0.66674663004115 0.00413491387985 114.818 > 37 40 In 0.50000000000000 0.66674663004115 0.00413491387985 114.818 > 37 41 In 0.16674663004115 0.00000000000000 0.00413491387985 114.818 > 41 42 In 0.66674663004115 0.00000000000000 0.00413491387985 114.818 > 41 43 In 0.16674663004115 0.50000000000000 0.00413491387985 114.818 > 41 44 In 0.66674663004115 0.50000000000000 0.00413491387985 114.818 > 41 45 In 0.33325336995885 0.00000000000000 0.50413491387985 114.818 > 45 46 In 0.83325336995885 0.00000000000000 0.50413491387985 114.818 > 45 47 In 0.33325336995885 0.50000000000000 0.50413491387985 114.818 > 45 48 In 0.83325336995885 0.50000000000000 0.50413491387985 114.818 > 45 49 O 0.15235836507480 0.15235836507480 0.33196473894704 15.999 > 49 50 O 0.65235836507480 0.15235836507480 0.33196473894704 15.999 > 49 51 O 0.15235836507480 0.65235836507480 0.33196473894704 15.999 > 49 52 O 0.65235836507480 0.65235836507480 0.33196473894704 15.999 > 49 53 O 0.18181780549758 0.18181780549758 0.67424073255404 15.999 > 53 54 O 0.68181780549758 0.18181780549758 0.67424073255404 15.999 > 53 55 O 0.18181780549758 0.68181780549758 0.67424073255404 15.999 > 53 56 O 0.68181780549758 0.68181780549758 0.67424073255404 15.999 > 53 57 O 0.31818219450242 0.31818219450242 0.17424073255403 15.999 > 57 58 O 0.81818219450242 0.31818219450242 0.17424073255403 15.999 > 57 59 O 0.31818219450242 0.81818219450242 0.17424073255403 15.999 > 57 60 O 0.81818219450242 0.81818219450242 0.17424073255403 15.999 > 57 61 O 0.34764163492520 0.34764163492520 0.83196473894704 15.999 > 61 62 O 0.84764163492520 0.34764163492520 0.83196473894704 15.999 > 61 63 O 0.34764163492520 0.84764163492520 0.83196473894704 15.999 > 61 64 O 0.84764163492520 0.84764163492520 0.83196473894704 15.999 > 61 65 O 0.33333333333333 0.16666666666667 0.97277273130912 15.999 > 65 66 O 0.83333333333333 0.16666666666667 0.97277273130912 15.999 > 65 67 O 0.33333333333333 0.66666666666667 0.97277273130912 15.999 > 65 68 O 0.83333333333333 0.66666666666667 0.97277273130912 15.999 > 65 69 O 0.00000000000000 0.00000000000000 0.53810480716567 15.999 > 69 70 O 0.50000000000000 0.00000000000000 0.53810480716567 15.999 > 69 71 O 0.00000000000000 0.50000000000000 0.53810480716567 15.999 > 69 72 O 0.50000000000000 0.50000000000000 0.53810480716567 15.999 > 69 73 O 0.33333333333333 0.16666666666667 0.47277273130912 15.999 > 73 74 O 0.83333333333333 0.16666666666667 0.47277273130912 15.999 > 73 75 O 0.33333333333333 0.66666666666667 0.47277273130912 15.999 > 73 76 O 0.83333333333333 0.66666666666667 0.47277273130912 15.999 > 73 77 O 0.00000000000000 0.00000000000000 0.03810480716567 15.999 > 77 78 O 0.50000000000000 0.00000000000000 0.03810480716567 15.999 > 77 79 O 0.00000000000000 0.50000000000000 0.03810480716567 15.999 > 77 80 O 0.50000000000000 0.50000000000000 0.03810480716567 15.999 > 77 81 O 0.00000000000000 0.34764163492520 0.33196473894704 15.999 > 81 82 O 0.50000000000000 0.34764163492520 0.33196473894704 15.999 > 81 83 O 0.00000000000000 0.84764163492520 0.33196473894704 15.999 > 81 84 O 0.50000000000000 0.84764163492520 0.33196473894704 15.999 > 81 85 O 0.00000000000000 0.31818219450242 0.67424073255404 15.999 > 85 86 O 0.50000000000000 0.31818219450242 0.67424073255404 15.999 > 85 87 O 0.00000000000000 0.81818219450242 0.67424073255404 15.999 > 85 88 O 0.50000000000000 0.81818219450242 0.67424073255404 15.999 > 85 89 O 0.15235836507480 0.00000000000000 0.83196473894704 15.999 > 89 90 O 0.65235836507480 0.00000000000000 0.83196473894704 15.999 > 89 91 O 0.15235836507480 0.50000000000000 0.83196473894704 15.999 > 89 92 O 0.65235836507480 0.50000000000000 0.83196473894704 15.999 > 89 93 O 0.00000000000000 0.18181780549758 0.17424073255403 15.999 > 93 94 O 0.50000000000000 0.18181780549758 0.17424073255403 15.999 > 93 95 O 0.00000000000000 0.68181780549758 0.17424073255403 15.999 > 93 96 O 0.50000000000000 0.68181780549758 0.17424073255403 15.999 > 93 97 O 0.00000000000000 0.15235836507480 0.83196473894704 15.999 > 97 98 O 0.50000000000000 0.15235836507480 0.83196473894704 15.999 > 97 99 O 0.00000000000000 0.65235836507480 0.83196473894704 15.999 > 97 100 O 0.50000000000000 0.65235836507480 0.83196473894704 15.999 > 97 101 O 0.18181780549758 0.00000000000000 0.17424073255403 15.999 > 101 102 O 0.68181780549758 0.00000000000000 0.17424073255403 15.999 > 101 103 O 0.18181780549758 0.50000000000000 0.17424073255403 15.999 > 101 104 O 0.68181780549758 0.50000000000000 0.17424073255403 15.999 > 101 105 O 0.16666666666667 0.33333333333333 0.47277273130912 15.999 > 105 106 O 0.66666666666667 0.33333333333333 0.47277273130912 15.999 > 105 107 O 0.16666666666667 0.83333333333333 0.47277273130912 15.999 > 105 108 O 0.66666666666667 0.83333333333333 0.47277273130912 15.999 > 105 109 O 0.16666666666667 0.33333333333333 0.97277273130912 15.999 > 109 110 O 0.66666666666667 0.33333333333333 0.97277273130912 15.999 > 109 111 O 0.16666666666667 0.83333333333333 0.97277273130912 15.999 > 109 112 O 0.66666666666667 0.83333333333333 0.97277273130912 15.999 > 109 113 O 0.31818219450242 0.00000000000000 0.67424073255404 15.999 > 113 114 O 0.81818219450242 0.00000000000000 0.67424073255404 15.999 > 113 115 O 0.31818219450242 0.50000000000000 0.67424073255404 15.999 > 113 116 O 0.81818219450242 0.50000000000000 0.67424073255404 15.999 > 113 117 O 0.34764163492520 0.00000000000000 0.33196473894704 15.999 > 117 118 O 0.84764163492520 0.00000000000000 0.33196473894704 15.999 > 117 119 O 0.34764163492520 0.50000000000000 0.33196473894704 15.999 > 117 120 O 0.84764163492520 0.50000000000000 0.33196473894704 15.999 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4701463 0.0000000 0.0000000 0.0000000 4.4701463 0.0000000 0.0000000 0.0000000 4.5994104 -------------------------- Born effective charges -------------------------- 1 Dy 3.9899355 -0.0865362 -0.0000000 0.0865361 3.9899355 0.0000000 0.0000000 -0.0000000 3.4129503 2 Dy 3.9311585 -0.0000000 -0.0000000 0.0000000 3.9311585 0.0000000 0.0000000 -0.0000000 3.5117489 3 Dy 3.9311585 -0.0000000 -0.0000000 0.0000000 3.9311585 0.0000000 0.0000000 -0.0000000 3.5117489 4 Dy 3.9899355 0.0865362 -0.0000000 -0.0865361 3.9899355 0.0000000 0.0000000 -0.0000000 3.4129503 5 Dy 3.9899355 -0.0865362 -0.0000000 0.0865361 3.9899355 0.0000000 0.0000000 -0.0000000 3.4129503 6 Dy 3.9899355 0.0865362 -0.0000000 -0.0865361 3.9899355 0.0000000 0.0000000 -0.0000000 3.4129503 7 In 2.8669551 -0.0023550 -0.1002685 -0.0023550 2.8642359 -0.1736701 -0.0071170 -0.0123270 3.4221830 8 In 2.8669551 -0.0023550 0.1002685 -0.0023550 2.8642359 0.1736701 0.0071170 0.0123270 3.4221830 9 In 2.8669551 0.0023550 -0.1002685 0.0023550 2.8642359 0.1736701 -0.0071170 0.0123270 3.4221830 10 In 2.8669551 0.0023550 0.1002685 0.0023550 2.8642359 -0.1736701 0.0071170 -0.0123270 3.4221830 11 In 2.8628762 0.0000000 -0.2005369 0.0000000 2.8683148 0.0000000 -0.0142340 0.0000000 3.4221830 12 In 2.8628762 0.0000000 0.2005369 0.0000000 2.8683148 0.0000000 0.0142340 -0.0000000 3.4221830 13 O -2.3724422 -0.0170363 -0.1282178 -0.0170363 -2.3921141 -0.2220798 -0.0877085 -0.1519156 -2.3518428 14 O -2.2758238 0.0350933 -0.1085871 0.0350933 -2.2353015 -0.1880783 -0.0669832 -0.1160182 -2.4644812 15 O -2.2758238 0.0350933 0.1085871 0.0350933 -2.2353015 0.1880783 0.0669832 0.1160182 -2.4644812 16 O -2.3724422 -0.0170363 0.1282178 -0.0170363 -2.3921141 0.2220798 0.0877085 0.1519156 -2.3518428 17 O -2.1992810 0.0084373 -0.0000000 -0.0084373 -2.1992810 0.0000000 0.0000000 -0.0000000 -2.0213028 18 O -2.1957316 -0.0000000 -0.0000000 0.0000000 -2.1957316 0.0000000 0.0000000 -0.0000000 -2.1126208 19 O -2.1992810 -0.0084373 -0.0000000 0.0084373 -2.1992810 0.0000000 0.0000000 -0.0000000 -2.0213028 20 O -2.1957316 -0.0000000 -0.0000000 0.0000000 -2.1957316 0.0000000 0.0000000 -0.0000000 -2.1126208 21 O -2.3724422 0.0170363 -0.1282178 0.0170363 -2.3921141 0.2220798 -0.0877085 0.1519156 -2.3518428 22 O -2.2758238 -0.0350933 -0.1085871 -0.0350933 -2.2353015 0.1880783 -0.0669832 0.1160182 -2.4644812 23 O -2.4019500 0.0000000 -0.2564357 0.0000000 -2.3626063 0.0000000 -0.1754170 0.0000000 -2.3518428 24 O -2.2758238 -0.0350933 0.1085871 -0.0350933 -2.2353015 -0.1880783 0.0669832 -0.1160182 -2.4644812 25 O -2.3724422 0.0170363 0.1282178 0.0170363 -2.3921141 -0.2220798 0.0877085 -0.1519156 -2.3518428 26 O -2.2150403 -0.0000000 -0.2171741 0.0000000 -2.2960849 0.0000000 -0.1339663 0.0000000 -2.4644812 27 O -2.1992810 0.0084373 -0.0000000 -0.0084373 -2.1992810 0.0000000 0.0000000 -0.0000000 -2.0213028 28 O -2.1992810 -0.0084373 -0.0000000 0.0084373 -2.1992810 0.0000000 0.0000000 -0.0000000 -2.0213028 29 O -2.2150403 -0.0000000 0.2171741 0.0000000 -2.2960849 0.0000000 0.1339663 -0.0000000 -2.4644812 30 O -2.4019500 0.0000000 0.2564357 0.0000000 -2.3626063 0.0000000 0.1754170 -0.0000000 -2.3518428 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (xxx) -0.00000003 (xxx) -0.00000003 (xxx) Max drift of fc2: 0.00000000 (yx) 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 ... [ 9 9 4 ] 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: 0.56, Number of G-points: 313, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -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 1.831 ( 0.000 0.000 0.000) 0.000 1.831 ( -0.000 0.000 -0.000) 0.000 2.370 ( -0.000 0.000 0.000) 0.000 2.370 ( -0.000 0.000 0.000) 0.000 2.824 ( 0.000 0.000 0.000) 0.000 2.824 ( -0.000 -0.000 0.000) 0.000 2.875 ( 0.000 0.000 0.000) 0.000 3.118 ( 0.000 -0.000 0.000) 0.000 3.228 ( 0.000 0.000 0.000) 0.000 3.632 ( 0.000 -0.000 0.000) 0.000 3.879 ( 0.000 0.000 0.000) 0.000 3.879 ( 0.000 0.000 -0.000) 0.000 4.000 ( 0.000 0.000 0.000) 0.000 4.000 ( -0.000 0.000 0.000) 0.000 4.090 ( -0.000 0.000 0.000) 0.000 4.090 ( 0.000 -0.000 0.000) 0.000 4.132 ( -0.000 0.000 0.000) 0.000 4.132 ( 0.000 0.000 0.000) 0.000 4.255 ( 0.000 -0.000 0.000) 0.000 4.714 ( 0.000 0.000 -0.000) 0.000 4.768 ( 0.000 0.000 0.000) 0.000 4.768 ( 0.000 0.000 -0.000) 0.000 4.856 ( -0.000 -0.000 -0.000) 0.000 4.856 ( 0.000 0.000 0.000) 0.000 5.697 ( 0.000 -0.000 0.000) 0.000 5.697 ( -0.000 0.000 -0.000) 0.000 5.745 ( 0.000 0.000 0.000) 0.000 5.769 ( -0.000 0.000 0.000) 0.000 5.769 ( -0.000 0.000 0.000) 0.000 5.957 ( 0.000 -0.000 -0.000) 0.000 6.146 ( 0.000 0.000 -0.000) 0.000 6.197 ( 0.000 0.000 -0.000) 0.000 6.327 ( 0.000 -0.000 0.000) 0.000 7.072 ( 0.000 0.000 -0.000) 0.000 7.255 ( 0.000 0.000 -0.000) 0.000 8.103 ( -0.000 0.000 0.000) 0.000 8.103 ( -0.000 0.000 0.000) 0.000 8.138 ( 0.000 0.000 0.000) 0.000 8.138 ( 0.000 0.000 0.000) 0.000 8.232 ( 0.000 0.000 0.000) 0.000 8.480 ( 0.000 -0.000 0.000) 0.000 9.385 ( 0.000 0.000 -0.000) 0.000 9.438 ( 0.000 0.000 0.000) 0.000 9.488 ( 0.000 0.000 -0.000) 0.000 9.488 ( -0.000 -0.000 0.000) 0.000 9.676 ( 0.000 0.000 0.000) 0.000 9.676 ( 0.000 0.000 -0.000) 0.000 9.714 ( 0.000 -0.000 -0.000) 0.000 10.690 ( 0.000 0.000 -0.000) 0.000 10.700 ( 0.000 0.000 0.000) 0.000 10.700 ( -0.000 0.000 -0.000) 0.000 10.786 ( 0.000 0.000 0.000) 0.000 10.786 ( 0.000 -0.000 0.000) 0.000 11.204 ( 0.000 0.000 0.000) 0.000 11.232 ( 0.000 0.000 -0.000) 0.000 11.232 ( -0.000 0.000 -0.000) 0.000 11.283 ( 0.000 0.000 -0.000) 0.000 11.283 ( -0.000 0.000 0.000) 0.000 12.197 ( 0.000 0.000 0.000) 0.000 12.406 ( 0.000 0.000 -0.000) 0.000 12.406 ( -0.000 0.000 0.000) 0.000 12.514 ( -0.000 0.000 0.000) 0.000 12.514 ( 0.000 0.000 0.000) 0.000 13.063 ( 0.000 0.000 -0.000) 0.000 14.126 ( 0.000 0.000 -0.000) 0.000 14.155 ( 0.000 -0.000 0.000) 0.000 14.280 ( 0.000 -0.000 0.000) 0.000 14.280 ( 0.000 -0.000 0.000) 0.000 14.293 ( 0.000 0.000 0.000) 0.000 14.371 ( -0.000 0.000 -0.000) 0.000 14.371 ( -0.000 0.000 0.000) 0.000 15.314 ( 0.000 0.000 0.000) 0.000 15.314 ( -0.000 0.000 0.000) 0.000 15.345 ( -0.000 0.000 0.000) 0.000 15.345 ( 0.000 0.000 0.000) 0.000 16.272 ( 0.000 0.000 0.000) 0.000 16.312 ( 0.000 0.000 0.000) 0.000 16.312 ( -0.000 -0.000 0.000) 0.000 16.370 ( -0.000 0.000 0.000) 0.000 16.370 ( -0.000 0.000 0.000) 0.000 17.429 ( 0.000 0.000 -0.000) 0.000 17.429 ( 0.000 0.000 0.000) 0.000 17.468 ( -0.000 0.000 -0.000) 0.000 17.468 ( 0.000 -0.000 -0.000) 0.000 17.759 ( 0.000 0.000 -0.000) 0.000 17.883 ( 0.000 0.000 0.000) 0.000 18.770 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 23.585 13.617 0.000) 27.234 0.595 ( 25.020 14.445 0.000) 28.890 1.094 ( 45.497 26.267 0.000) 52.535 1.913 ( 6.699 3.868 0.000) 7.736 1.986 ( 11.976 6.915 0.000) 13.829 2.413 ( 3.618 2.089 0.000) 4.178 2.502 ( 10.240 5.912 0.000) 11.824 2.855 ( 2.496 1.441 0.000) 2.882 2.888 ( 1.294 0.747 0.000) 1.494 2.984 ( 12.538 7.239 0.000) 14.477 3.140 ( 2.002 1.156 0.000) 2.312 3.193 ( -2.838 -1.638 0.000) 3.277 3.559 ( -5.451 -3.147 0.000) 6.294 3.788 ( -7.546 -4.356 0.000) 8.713 3.827 ( -9.525 -5.499 0.000) 10.998 3.877 ( -8.626 -4.980 0.000) 9.960 3.881 ( -12.367 -7.140 0.000) 14.280 3.976 ( -2.425 -1.400 0.000) 2.800 4.057 ( 3.194 1.844 0.000) 3.688 4.075 ( -7.721 -4.458 0.000) 8.916 4.103 ( -4.841 -2.795 0.000) 5.590 4.327 ( 5.722 3.303 0.000) 6.607 4.571 ( -12.037 -6.949 0.000) 13.899 4.608 ( -9.089 -5.247 0.000) 10.495 4.764 ( 3.795 2.191 0.000) 4.382 4.945 ( 2.695 1.556 0.000) 3.112 4.999 ( 6.660 3.845 0.000) 7.690 5.480 ( -9.255 -5.344 0.000) 10.687 5.494 ( -7.372 -4.256 0.000) 8.512 5.796 ( 2.934 1.694 0.000) 3.388 5.933 ( 5.561 3.211 0.000) 6.422 5.956 ( 2.749 1.587 0.000) 3.174 6.001 ( 6.142 3.546 0.000) 7.092 6.157 ( 0.734 0.424 0.000) 0.848 6.249 ( 4.230 2.442 0.000) 4.885 6.329 ( 0.108 0.063 0.000) 0.125 7.148 ( 6.627 3.826 0.000) 7.652 7.351 ( 8.109 4.682 0.000) 9.363 8.029 ( -5.286 -3.052 0.000) 6.103 8.145 ( 3.519 2.032 0.000) 4.063 8.153 ( 0.569 0.328 0.000) 0.657 8.233 ( 0.631 0.364 0.000) 0.729 8.429 ( -4.069 -2.349 0.000) 4.699 9.294 ( -7.045 -4.067 0.000) 8.135 9.376 ( -1.511 -0.873 0.000) 1.745 9.464 ( -2.079 -1.200 0.000) 2.400 9.566 ( 1.636 0.945 0.000) 1.889 9.615 ( -4.534 -2.618 0.000) 5.236 9.664 ( -1.082 -0.625 0.000) 1.250 9.708 ( -0.529 -0.305 0.000) 0.610 10.553 ( -5.429 -3.134 0.000) 6.269 10.619 ( -5.636 -3.254 0.000) 6.508 10.639 ( -5.196 -3.000 0.000) 6.000 10.661 ( -2.543 -1.468 0.000) 2.937 10.783 ( -0.358 -0.207 0.000) 0.414 10.940 ( -3.711 -2.143 0.000) 4.285 11.130 ( -7.850 -4.532 0.000) 9.064 11.197 ( -1.482 -0.856 0.000) 1.712 11.222 ( -0.205 -0.118 0.000) 0.237 11.275 ( -0.611 -0.353 0.000) 0.706 12.176 ( -3.834 -2.214 0.000) 4.428 12.180 ( 0.832 0.480 0.000) 0.961 12.362 ( -2.722 -1.571 0.000) 3.143 12.507 ( 8.141 4.700 0.000) 9.401 12.522 ( -6.067 -3.503 0.000) 7.005 12.741 ( 15.712 9.071 0.000) 18.143 13.315 ( 15.588 9.000 0.000) 17.999 13.787 ( -17.589 -10.155 0.000) 20.310 14.148 ( -6.206 -3.583 0.000) 7.166 14.181 ( 2.147 1.240 0.000) 2.479 14.385 ( 3.245 1.873 0.000) 3.747 14.410 ( 3.011 1.739 0.000) 3.477 14.620 ( 10.004 5.776 0.000) 11.552 15.187 ( -3.695 -2.133 0.000) 4.267 15.221 ( -7.099 -4.099 0.000) 8.197 15.297 ( -1.398 -0.807 0.000) 1.615 15.331 ( -1.531 -0.884 0.000) 1.768 16.226 ( -3.374 -1.948 0.000) 3.896 16.300 ( -0.371 -0.214 0.000) 0.428 16.309 ( -0.448 -0.259 0.000) 0.518 16.407 ( 2.267 1.309 0.000) 2.618 16.411 ( 4.654 2.687 0.000) 5.374 17.050 ( -8.240 -4.758 0.000) 9.515 17.413 ( -0.804 -0.464 0.000) 0.928 17.441 ( 1.100 0.635 0.000) 1.270 17.487 ( 1.410 0.814 0.000) 1.628 17.502 ( 2.615 1.510 0.000) 3.019 17.818 ( 3.839 2.217 0.000) 4.433 17.971 ( 5.978 3.452 0.000) 6.903 18.694 ( -6.228 -3.596 0.000) 7.191 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 22.862 13.199 0.000) 26.398 1.169 ( 23.395 13.507 0.000) 27.015 2.104 ( 23.497 13.566 0.000) 27.132 2.155 ( 29.302 16.918 0.000) 33.835 2.321 ( 14.928 8.619 0.000) 17.237 2.534 ( 6.312 3.644 0.000) 7.288 2.785 ( 12.143 7.011 0.000) 14.022 2.906 ( 1.518 0.877 0.000) 1.753 2.964 ( 5.040 2.910 0.000) 5.820 3.096 ( -5.141 -2.968 0.000) 5.937 3.217 ( 4.010 2.315 0.000) 4.631 3.333 ( 8.720 5.035 0.000) 10.070 3.397 ( -12.021 -6.940 0.000) 13.881 3.463 ( -5.671 -3.274 0.000) 6.548 3.491 ( -15.589 -9.000 0.000) 18.000 3.617 ( -11.009 -6.356 0.000) 12.712 3.730 ( -8.101 -4.677 0.000) 9.354 3.821 ( -11.826 -6.827 0.000) 13.655 3.885 ( -5.049 -2.915 0.000) 5.830 3.945 ( -6.611 -3.817 0.000) 7.634 4.132 ( 0.850 0.491 0.000) 0.982 4.264 ( -11.042 -6.375 0.000) 12.751 4.358 ( -11.748 -6.783 0.000) 13.566 4.518 ( 10.182 5.878 0.000) 11.757 4.889 ( 6.454 3.726 0.000) 7.452 4.953 ( -1.816 -1.049 0.000) 2.097 5.042 ( -3.339 -1.928 0.000) 3.855 5.393 ( -1.530 -0.884 0.000) 1.767 5.402 ( 3.472 2.005 0.000) 4.009 5.829 ( -1.832 -1.057 0.000) 2.115 5.982 ( -1.598 -0.922 0.000) 1.845 6.001 ( 2.623 1.514 0.000) 3.029 6.083 ( -0.035 -0.020 0.000) 0.041 6.145 ( -2.703 -1.561 0.000) 3.122 6.348 ( 2.052 1.185 0.000) 2.370 6.373 ( 5.393 3.114 0.000) 6.227 7.394 ( 13.981 8.072 0.000) 16.144 7.627 ( 14.726 8.502 0.000) 17.004 7.901 ( -4.708 -2.718 0.000) 5.436 8.141 ( -1.394 -0.805 0.000) 1.609 8.250 ( -2.633 -1.520 0.000) 3.040 8.267 ( 6.633 3.830 0.000) 7.659 8.347 ( 0.855 0.494 0.000) 0.987 9.151 ( -4.778 -2.759 0.000) 5.518 9.281 ( -6.589 -3.804 0.000) 7.609 9.366 ( -6.583 -3.801 0.000) 7.601 9.478 ( -5.821 -3.361 0.000) 6.721 9.564 ( -2.254 -1.301 0.000) 2.603 9.616 ( -3.215 -1.856 0.000) 3.713 9.684 ( -1.767 -1.020 0.000) 2.040 10.381 ( -7.933 -4.580 0.000) 9.160 10.463 ( -8.944 -5.164 0.000) 10.328 10.485 ( -5.238 -3.024 0.000) 6.048 10.580 ( -4.083 -2.357 0.000) 4.714 10.752 ( -3.353 -1.936 0.000) 3.872 10.818 ( -6.300 -3.637 0.000) 7.274 10.921 ( -7.923 -4.575 0.000) 9.149 11.138 ( -3.007 -1.736 0.000) 3.472 11.207 ( -1.513 -0.874 0.000) 1.747 11.258 ( -0.752 -0.434 0.000) 0.868 12.104 ( -1.264 -0.730 0.000) 1.459 12.259 ( 5.310 3.066 0.000) 6.131 12.297 ( -2.859 -1.651 0.000) 3.301 12.429 ( -1.691 -0.976 0.000) 1.952 12.749 ( 11.079 6.396 0.000) 12.793 13.123 ( 12.178 7.031 0.000) 14.062 13.451 ( -6.937 -4.005 0.000) 8.011 13.662 ( 12.435 7.179 0.000) 14.358 14.012 ( -4.910 -2.835 0.000) 5.670 14.255 ( 4.051 2.339 0.000) 4.678 14.446 ( 2.118 1.223 0.000) 2.445 14.492 ( 3.565 2.058 0.000) 4.117 14.709 ( -3.461 -1.998 0.000) 3.996 15.043 ( -6.300 -3.637 0.000) 7.275 15.073 ( -5.501 -3.176 0.000) 6.352 15.259 ( -1.417 -0.818 0.000) 1.636 15.266 ( -3.880 -2.240 0.000) 4.480 16.116 ( -6.308 -3.642 0.000) 7.284 16.284 ( -1.017 -0.587 0.000) 1.174 16.329 ( 2.404 1.388 0.000) 2.776 16.453 ( 1.324 0.765 0.000) 1.529 16.582 ( 9.402 5.428 0.000) 10.856 16.847 ( -7.715 -4.454 0.000) 8.908 17.400 ( -0.494 -0.285 0.000) 0.570 17.481 ( 2.175 1.256 0.000) 2.512 17.529 ( 2.107 1.217 0.000) 2.434 17.582 ( 4.006 2.313 0.000) 4.626 17.896 ( 2.230 1.287 0.000) 2.575 18.095 ( 3.691 2.131 0.000) 4.262 18.495 ( -10.100 -5.831 0.000) 11.663 ======================= Grid point 3 (4/36) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( 21.762 12.564 0.000) 25.128 1.692 ( 20.608 11.898 0.000) 23.797 2.400 ( 11.941 6.894 0.000) 13.788 2.644 ( 11.867 6.851 0.000) 13.703 2.671 ( 2.718 1.569 0.000) 3.138 2.901 ( -2.047 -1.182 0.000) 2.363 2.925 ( -1.410 -0.814 0.000) 1.628 2.988 ( -5.872 -3.390 0.000) 6.780 2.999 ( 3.489 2.015 0.000) 4.029 3.080 ( -13.297 -7.677 0.000) 15.354 3.084 ( 16.914 9.765 0.000) 19.531 3.124 ( 8.440 4.873 0.000) 9.746 3.287 ( -6.053 -3.495 0.000) 6.990 3.317 ( 3.608 2.083 0.000) 4.166 3.397 ( -1.660 -0.958 0.000) 1.916 3.440 ( -10.329 -5.964 0.000) 11.927 3.583 ( -7.833 -4.522 0.000) 9.045 3.595 ( -6.986 -4.033 0.000) 8.067 3.761 ( -4.657 -2.689 0.000) 5.378 3.890 ( -8.967 -5.177 0.000) 10.354 3.960 ( 4.654 2.687 0.000) 5.374 4.059 ( -13.260 -7.656 0.000) 15.311 4.349 ( 13.299 7.678 0.000) 15.356 4.756 ( 5.215 3.011 0.000) 6.022 4.834 ( -9.302 -5.371 0.000) 10.741 4.963 ( 5.529 3.192 0.000) 6.384 5.124 ( 10.416 6.014 0.000) 12.028 5.414 ( 3.245 1.873 0.000) 3.747 5.521 ( 4.813 2.779 0.000) 5.558 5.671 ( -11.480 -6.628 0.000) 13.256 5.862 ( -8.226 -4.749 0.000) 9.498 6.019 ( -7.796 -4.501 0.000) 9.002 6.028 ( -3.857 -2.227 0.000) 4.453 6.077 ( 3.129 1.807 0.000) 3.613 6.418 ( 3.287 1.897 0.000) 3.795 6.480 ( 3.490 2.015 0.000) 4.030 7.779 ( 17.693 10.215 0.000) 20.430 7.828 ( -1.254 -0.724 0.000) 1.448 8.005 ( 16.153 9.326 0.000) 18.652 8.073 ( -5.245 -3.028 0.000) 6.057 8.157 ( -2.032 -1.173 0.000) 2.347 8.443 ( 7.710 4.452 0.000) 8.903 8.452 ( 5.807 3.353 0.000) 6.706 9.060 ( -4.469 -2.580 0.000) 5.160 9.116 ( -4.725 -2.728 0.000) 5.456 9.149 ( -11.683 -6.745 0.000) 13.490 9.331 ( -6.546 -3.779 0.000) 7.558 9.488 ( -3.636 -2.099 0.000) 4.198 9.507 ( -5.799 -3.348 0.000) 6.696 9.615 ( -4.007 -2.314 0.000) 4.627 10.236 ( -3.505 -2.024 0.000) 4.048 10.267 ( -6.684 -3.859 0.000) 7.718 10.383 ( -3.144 -1.815 0.000) 3.630 10.483 ( -3.832 -2.212 0.000) 4.425 10.588 ( -8.563 -4.944 0.000) 9.888 10.658 ( -6.893 -3.980 0.000) 7.960 10.826 ( -1.365 -0.788 0.000) 1.576 11.074 ( -2.066 -1.193 0.000) 2.385 11.153 ( -2.800 -1.616 0.000) 3.233 11.240 ( -0.732 -0.423 0.000) 0.845 12.117 ( 1.721 0.994 0.000) 1.987 12.238 ( -1.843 -1.064 0.000) 2.128 12.398 ( 5.886 3.398 0.000) 6.796 12.428 ( 1.174 0.678 0.000) 1.356 12.930 ( 0.526 0.303 0.000) 0.607 13.149 ( 1.164 0.672 0.000) 1.344 13.640 ( 13.695 7.907 0.000) 15.813 13.871 ( 5.340 3.083 0.000) 6.166 13.939 ( -0.723 -0.417 0.000) 0.835 14.356 ( 3.737 2.158 0.000) 4.315 14.489 ( 1.492 0.862 0.000) 1.723 14.513 ( -10.627 -6.136 0.000) 12.271 14.566 ( 2.228 1.286 0.000) 2.573 14.927 ( -4.436 -2.561 0.000) 5.122 14.954 ( -3.894 -2.248 0.000) 4.497 15.161 ( -4.619 -2.667 0.000) 5.333 15.255 ( 1.748 1.009 0.000) 2.018 15.920 ( -10.071 -5.814 0.000) 11.629 16.255 ( -1.308 -0.755 0.000) 1.510 16.404 ( 3.308 1.910 0.000) 3.820 16.463 ( -0.324 -0.187 0.000) 0.374 16.723 ( -2.783 -1.607 0.000) 3.213 16.832 ( 11.251 6.496 0.000) 12.992 17.375 ( -2.028 -1.171 0.000) 2.342 17.535 ( 2.184 1.261 0.000) 2.521 17.590 ( 3.064 1.769 0.000) 3.538 17.683 ( 4.391 2.535 0.000) 5.071 17.915 ( -0.536 -0.310 0.000) 0.619 18.136 ( 0.074 0.043 0.000) 0.086 18.244 ( -10.409 -6.010 0.000) 12.019 ======================= Grid point 4 (5/36) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.125 ( 15.197 8.774 0.000) 17.548 2.137 ( 20.466 11.816 0.000) 23.632 2.503 ( -10.019 -5.784 0.000) 11.568 2.606 ( -18.870 -10.894 0.000) 21.789 2.635 ( 1.838 1.061 0.000) 2.122 2.794 ( 2.094 1.209 0.000) 2.418 2.870 ( 6.546 3.779 0.000) 7.558 2.944 ( -1.942 -1.121 0.000) 2.243 2.995 ( 4.283 2.473 0.000) 4.945 3.045 ( -1.977 -1.141 0.000) 2.283 3.115 ( -7.196 -4.155 0.000) 8.310 3.115 ( -0.669 -0.387 0.000) 0.773 3.257 ( -1.373 -0.793 0.000) 1.586 3.363 ( -0.738 -0.426 0.000) 0.852 3.374 ( -9.144 -5.279 0.000) 10.558 3.421 ( 7.933 4.580 0.000) 9.160 3.476 ( 0.538 0.310 0.000) 0.621 3.692 ( -1.809 -1.044 0.000) 2.088 3.693 ( -4.689 -2.707 0.000) 5.415 3.747 ( -12.155 -7.017 0.000) 14.035 3.886 ( 25.274 14.592 0.000) 29.183 4.075 ( 4.591 2.650 0.000) 5.301 4.493 ( -19.313 -11.150 0.000) 22.300 4.752 ( -1.217 -0.702 0.000) 1.405 4.801 ( 22.049 12.730 0.000) 25.460 5.264 ( 14.898 8.601 0.000) 17.203 5.301 ( -19.122 -11.040 0.000) 22.080 5.399 ( 11.318 6.535 0.000) 13.069 5.512 ( 3.417 1.973 0.000) 3.946 5.579 ( -4.720 -2.725 0.000) 5.450 5.631 ( -6.468 -3.734 0.000) 7.468 5.797 ( -9.580 -5.531 0.000) 11.062 5.933 ( -3.148 -1.818 0.000) 3.635 6.132 ( 1.247 0.720 0.000) 1.440 6.479 ( 1.491 0.861 0.000) 1.721 6.536 ( 1.205 0.696 0.000) 1.391 7.844 ( 2.490 1.437 0.000) 2.875 7.938 ( -5.243 -3.027 0.000) 6.054 8.140 ( -0.134 -0.077 0.000) 0.154 8.156 ( 11.280 6.513 0.000) 13.025 8.343 ( 11.613 6.705 0.000) 13.409 8.577 ( 3.850 2.223 0.000) 4.445 8.590 ( 3.696 2.134 0.000) 4.267 8.841 ( -12.573 -7.259 0.000) 14.518 8.930 ( -4.112 -2.374 0.000) 4.748 9.099 ( 1.549 0.894 0.000) 1.788 9.188 ( -4.909 -2.834 0.000) 5.669 9.381 ( -3.561 -2.056 0.000) 4.112 9.417 ( -1.875 -1.082 0.000) 2.165 9.519 ( -3.061 -1.767 0.000) 3.534 10.169 ( -1.756 -1.014 0.000) 2.027 10.213 ( 0.569 0.329 0.000) 0.657 10.348 ( 0.494 0.285 0.000) 0.570 10.402 ( -3.146 -1.816 0.000) 3.633 10.427 ( -4.080 -2.356 0.000) 4.711 10.519 ( -3.864 -2.231 0.000) 4.462 10.809 ( -0.322 -0.186 0.000) 0.372 11.052 ( 0.184 0.106 0.000) 0.213 11.090 ( -2.124 -1.227 0.000) 2.453 11.227 ( -0.307 -0.177 0.000) 0.354 12.155 ( 1.094 0.631 0.000) 1.263 12.210 ( -0.637 -0.368 0.000) 0.736 12.462 ( 1.129 0.652 0.000) 1.303 12.512 ( 3.077 1.776 0.000) 3.553 12.851 ( -3.236 -1.869 0.000) 3.737 13.238 ( 2.823 1.630 0.000) 3.260 13.887 ( 6.175 3.565 0.000) 7.130 13.941 ( 1.215 0.702 0.000) 1.403 13.981 ( 2.961 1.709 0.000) 3.419 14.284 ( -7.096 -4.097 0.000) 8.194 14.411 ( 1.000 0.577 0.000) 1.155 14.517 ( 0.681 0.393 0.000) 0.787 14.583 ( -0.321 -0.185 0.000) 0.370 14.833 ( -2.744 -1.584 0.000) 3.169 14.906 ( -0.518 -0.299 0.000) 0.598 15.074 ( -2.160 -1.247 0.000) 2.494 15.355 ( 5.869 3.388 0.000) 6.777 15.675 ( -9.092 -5.249 0.000) 10.499 16.230 ( -0.607 -0.351 0.000) 0.701 16.453 ( -0.339 -0.196 0.000) 0.391 16.463 ( 1.356 0.783 0.000) 1.566 16.692 ( -0.380 -0.219 0.000) 0.439 17.087 ( 9.588 5.536 0.000) 11.071 17.287 ( -5.549 -3.204 0.000) 6.407 17.574 ( 0.917 0.530 0.000) 1.059 17.664 ( 2.595 1.498 0.000) 2.997 17.781 ( 3.594 2.075 0.000) 4.150 17.877 ( -2.347 -1.355 0.000) 2.710 18.039 ( -5.608 -3.238 0.000) 6.475 18.125 ( -0.624 -0.360 0.000) 0.721 ======================= Grid point 10 (6/36) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 12.489 21.631 0.000) 24.977 1.020 ( 13.823 23.941 0.000) 27.645 1.874 ( 25.338 43.887 0.000) 50.677 2.052 ( 5.375 9.310 0.000) 10.750 2.232 ( 8.902 15.418 0.000) 17.803 2.477 ( 2.742 4.749 0.000) 5.483 2.719 ( 7.478 12.953 0.000) 14.956 2.895 ( 1.110 1.922 0.000) 2.219 2.930 ( 2.150 3.724 0.000) 4.300 3.132 ( -2.266 -3.926 0.000) 4.533 3.190 ( 2.389 4.137 0.000) 4.777 3.249 ( 9.121 15.798 0.000) 18.242 3.444 ( -4.494 -7.785 0.000) 8.989 3.561 ( -9.175 -15.891 0.000) 18.350 3.584 ( -9.981 -17.288 0.000) 19.962 3.697 ( -4.725 -8.184 0.000) 9.450 3.739 ( -5.284 -9.152 0.000) 10.567 3.902 ( -5.984 -10.364 0.000) 11.968 3.939 ( -4.100 -7.102 0.000) 8.201 4.006 ( -1.963 -3.400 0.000) 3.926 4.087 ( 0.559 0.968 0.000) 1.117 4.371 ( -7.385 -12.791 0.000) 14.769 4.389 ( -7.553 -13.082 0.000) 15.106 4.461 ( 5.574 9.655 0.000) 11.149 4.850 ( 3.549 6.147 0.000) 7.098 5.014 ( 0.518 0.897 0.000) 1.036 5.044 ( 0.942 1.631 0.000) 1.883 5.370 ( -2.147 -3.719 0.000) 4.295 5.405 ( -1.363 -2.361 0.000) 2.726 5.841 ( 1.471 2.549 0.000) 2.943 5.927 ( -0.742 -1.286 0.000) 1.485 6.035 ( 1.105 1.914 0.000) 2.210 6.098 ( 1.803 3.122 0.000) 3.605 6.185 ( 1.209 2.093 0.000) 2.417 6.306 ( 0.548 0.949 0.000) 1.096 6.329 ( 0.940 1.628 0.000) 1.880 7.311 ( 7.021 12.160 0.000) 14.041 7.537 ( 7.577 13.124 0.000) 15.154 7.937 ( -2.984 -5.168 0.000) 5.968 8.147 ( -0.450 -0.779 0.000) 0.900 8.217 ( 2.741 4.748 0.000) 5.483 8.283 ( 2.757 4.776 0.000) 5.515 8.337 ( -3.483 -6.033 0.000) 6.966 9.191 ( -2.968 -5.141 0.000) 5.936 9.295 ( -3.745 -6.486 0.000) 7.489 9.427 ( -2.425 -4.201 0.000) 4.850 9.505 ( -3.441 -5.960 0.000) 6.882 9.556 ( -1.405 -2.433 0.000) 2.809 9.661 ( -0.583 -1.010 0.000) 1.166 9.688 ( -1.115 -1.931 0.000) 2.230 10.434 ( -4.853 -8.406 0.000) 9.706 10.493 ( -4.561 -7.900 0.000) 9.122 10.522 ( -4.431 -7.675 0.000) 8.862 10.606 ( -2.162 -3.745 0.000) 4.324 10.735 ( -1.738 -3.011 0.000) 3.477 10.913 ( -1.369 -2.372 0.000) 2.739 10.982 ( -4.652 -8.058 0.000) 9.305 11.173 ( -1.674 -2.899 0.000) 3.348 11.200 ( -0.570 -0.988 0.000) 1.140 11.256 ( -0.899 -1.557 0.000) 1.798 12.109 ( -0.799 -1.384 0.000) 1.598 12.277 ( -0.142 -0.246 0.000) 0.284 12.295 ( 0.148 0.257 0.000) 0.297 12.387 ( 0.564 0.976 0.000) 1.127 12.780 ( 3.939 6.822 0.000) 7.878 12.932 ( 8.441 14.621 0.000) 16.882 13.517 ( -7.370 -12.765 0.000) 14.739 13.615 ( 10.047 17.402 0.000) 20.094 14.042 ( -3.140 -5.439 0.000) 6.281 14.202 ( 0.492 0.853 0.000) 0.985 14.434 ( 2.496 4.322 0.000) 4.991 14.498 ( 2.223 3.850 0.000) 4.446 14.714 ( 0.330 0.572 0.000) 0.660 15.058 ( -4.378 -7.582 0.000) 8.755 15.161 ( -2.486 -4.305 0.000) 4.971 15.222 ( -2.305 -3.993 0.000) 4.611 15.305 ( -1.460 -2.529 0.000) 2.920 16.148 ( -3.242 -5.616 0.000) 6.485 16.286 ( -0.105 -0.182 0.000) 0.210 16.343 ( 0.729 1.262 0.000) 1.457 16.418 ( 1.751 3.034 0.000) 3.503 16.540 ( 4.477 7.754 0.000) 8.954 16.882 ( -5.770 -9.994 0.000) 11.540 17.404 ( -0.245 -0.424 0.000) 0.489 17.465 ( 1.168 2.023 0.000) 2.335 17.530 ( 1.481 2.566 0.000) 2.963 17.547 ( 1.809 3.133 0.000) 3.618 17.879 ( 1.665 2.884 0.000) 3.330 18.075 ( 2.976 5.155 0.000) 5.953 18.556 ( -5.408 -9.367 0.000) 10.816 ======================= Grid point 11 (7/36) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( 17.713 15.123 0.000) 23.291 1.515 ( 16.434 18.998 0.000) 25.119 2.273 ( 9.184 7.765 0.000) 12.027 2.548 ( 9.731 12.289 0.000) 15.676 2.602 ( 5.892 3.603 0.000) 6.906 2.761 ( 26.177 32.867 0.000) 42.018 2.925 ( 0.177 0.238 0.000) 0.296 2.964 ( 5.684 8.297 0.000) 10.058 3.007 ( 0.778 -0.642 0.000) 1.009 3.060 ( -1.617 1.003 0.000) 1.903 3.130 ( -10.375 -12.908 0.000) 16.560 3.194 ( -11.921 -14.595 0.000) 18.844 3.291 ( 0.393 -1.780 0.000) 1.823 3.308 ( -1.972 -4.359 0.000) 4.784 3.456 ( -6.052 -5.663 0.000) 8.288 3.501 ( -6.288 -8.461 0.000) 10.542 3.590 ( -1.908 -5.303 0.000) 5.636 3.709 ( -8.440 -5.282 0.000) 9.956 3.799 ( 1.260 0.399 0.000) 1.321 3.934 ( -3.316 1.167 0.000) 3.515 4.020 ( -9.605 -9.538 0.000) 13.536 4.114 ( -6.764 -13.794 0.000) 15.363 4.219 ( 6.072 1.730 0.000) 6.314 4.716 ( 9.034 13.503 0.000) 16.247 4.976 ( -4.420 1.900 0.000) 4.811 4.987 ( -1.375 4.707 0.000) 4.903 5.054 ( 2.770 5.252 0.000) 5.937 5.354 ( 2.887 -2.476 0.000) 3.803 5.426 ( 4.843 -0.277 0.000) 4.850 5.811 ( -7.831 -0.780 0.000) 7.870 5.914 ( 0.993 -3.393 0.000) 3.536 6.041 ( -1.026 0.174 0.000) 1.040 6.077 ( -4.742 -0.490 0.000) 4.767 6.167 ( -6.641 2.020 0.000) 6.941 6.319 ( 4.894 -3.888 0.000) 6.250 6.400 ( 4.969 -0.948 0.000) 5.058 7.628 ( 12.694 14.163 0.000) 19.019 7.840 ( 1.731 1.559 0.000) 2.330 7.871 ( 8.536 10.136 0.000) 13.252 8.114 ( -1.822 -1.627 0.000) 2.443 8.197 ( -4.817 -3.837 0.000) 6.159 8.357 ( 6.288 5.404 0.000) 8.291 8.420 ( 5.108 7.004 0.000) 8.669 9.101 ( -3.784 -2.730 0.000) 4.666 9.136 ( -3.720 -7.776 0.000) 8.620 9.273 ( -7.953 -6.565 0.000) 10.313 9.380 ( -5.083 -5.327 0.000) 7.363 9.481 ( -1.546 -6.114 0.000) 6.306 9.585 ( -5.909 -3.204 0.000) 6.722 9.632 ( -1.702 -4.253 0.000) 4.581 10.255 ( -4.283 -7.450 0.000) 8.593 10.326 ( -5.954 -5.575 0.000) 8.157 10.384 ( -1.805 -6.179 0.000) 6.438 10.519 ( -3.180 -3.221 0.000) 4.526 10.659 ( -3.890 -3.188 0.000) 5.030 10.790 ( -7.075 -2.598 0.000) 7.537 10.883 ( -3.837 0.846 0.000) 3.929 11.094 ( -2.901 -3.445 0.000) 4.504 11.160 ( -1.958 -2.829 0.000) 3.440 11.222 ( 0.324 -3.574 0.000) 3.589 12.103 ( 0.820 0.769 0.000) 1.124 12.258 ( -1.509 -0.807 0.000) 1.711 12.323 ( 4.002 1.742 0.000) 4.365 12.471 ( 0.643 6.135 0.000) 6.169 12.894 ( 3.813 3.970 0.000) 5.504 13.099 ( 0.421 -6.725 0.000) 6.738 13.466 ( 9.087 6.360 0.000) 11.091 13.935 ( 4.099 16.162 0.000) 16.674 13.951 ( -1.553 -1.887 0.000) 2.444 14.248 ( 5.489 -1.267 0.000) 5.634 14.527 ( 1.267 5.625 0.000) 5.766 14.562 ( 1.005 3.740 0.000) 3.872 14.601 ( -7.063 -8.167 0.000) 10.797 14.926 ( -2.678 -6.114 0.000) 6.675 15.045 ( -6.390 -1.123 0.000) 6.488 15.160 ( 0.370 -5.894 0.000) 5.905 15.238 ( -1.892 -2.925 0.000) 3.484 15.987 ( -6.632 -8.925 0.000) 11.120 16.277 ( -1.207 -0.080 0.000) 1.210 16.373 ( 1.621 1.378 0.000) 2.128 16.496 ( 0.519 4.356 0.000) 4.387 16.702 ( -0.334 -3.659 0.000) 3.674 16.738 ( 6.219 4.401 0.000) 7.619 17.391 ( -0.916 -0.786 0.000) 1.207 17.523 ( 2.066 3.077 0.000) 3.706 17.580 ( 1.036 3.297 0.000) 3.456 17.630 ( 4.039 2.330 0.000) 4.663 17.915 ( 0.332 0.297 0.000) 0.445 18.144 ( 0.498 1.902 0.000) 1.966 18.334 ( -8.149 -9.357 0.000) 12.408 ======================= Grid point 12 (8/36) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( 20.112 10.109 0.000) 22.509 1.969 ( 14.962 14.356 0.000) 20.736 2.507 ( 8.984 2.836 0.000) 9.421 2.641 ( -6.618 -4.309 0.000) 7.897 2.751 ( -9.459 -11.444 0.000) 14.847 2.772 ( -4.563 -7.309 0.000) 8.616 2.828 ( 3.516 4.474 0.000) 5.690 2.910 ( 1.020 -1.929 0.000) 2.182 2.991 ( -1.633 0.316 0.000) 1.663 3.061 ( -0.215 1.497 0.000) 1.513 3.124 ( 0.057 -5.717 0.000) 5.717 3.160 ( -5.283 -3.983 0.000) 6.616 3.257 ( 2.800 -2.608 0.000) 3.827 3.272 ( 1.343 -1.980 0.000) 2.393 3.438 ( -2.633 0.949 0.000) 2.799 3.450 ( -3.435 -4.493 0.000) 5.656 3.494 ( -6.128 -6.161 0.000) 8.690 3.655 ( 23.212 26.424 0.000) 35.171 3.747 ( -6.379 -5.783 0.000) 8.610 3.754 ( -5.502 -0.223 0.000) 5.507 3.832 ( -8.832 -12.745 0.000) 15.505 4.003 ( 4.594 -1.466 0.000) 4.822 4.554 ( 16.741 13.196 0.000) 21.316 4.781 ( -17.728 0.023 0.000) 17.728 4.883 ( -3.972 9.246 0.000) 10.063 5.139 ( 12.048 13.143 0.000) 17.830 5.276 ( 9.768 7.709 0.000) 12.444 5.429 ( 6.919 -0.705 0.000) 6.954 5.510 ( 4.948 -2.941 0.000) 5.756 5.566 ( -16.308 -2.981 0.000) 16.578 5.796 ( -11.055 -1.752 0.000) 11.193 5.925 ( -8.733 -3.210 0.000) 9.304 6.011 ( -7.188 -0.825 0.000) 7.236 6.081 ( 2.170 -2.301 0.000) 3.163 6.379 ( 6.240 -5.408 0.000) 8.258 6.465 ( 4.801 -3.728 0.000) 6.079 7.827 ( 0.774 0.748 0.000) 1.076 7.987 ( 2.887 2.092 0.000) 3.565 8.025 ( 5.244 5.318 0.000) 7.468 8.121 ( 1.737 -0.954 0.000) 1.982 8.246 ( 10.024 12.179 0.000) 15.774 8.527 ( 5.568 5.985 0.000) 8.174 8.590 ( 4.047 8.414 0.000) 9.336 8.940 ( -5.994 -7.590 0.000) 9.671 9.027 ( -11.131 -5.738 0.000) 12.523 9.088 ( -0.082 -0.173 0.000) 0.192 9.226 ( -4.662 -6.007 0.000) 7.604 9.393 ( -0.438 -6.850 0.000) 6.864 9.422 ( -5.636 -5.665 0.000) 7.991 9.534 ( -3.003 -5.833 0.000) 6.561 10.145 ( -0.993 -5.635 0.000) 5.722 10.223 ( -1.933 0.105 0.000) 1.936 10.339 ( 1.118 -1.246 0.000) 1.674 10.444 ( -2.547 -0.790 0.000) 2.667 10.536 ( -7.064 -0.084 0.000) 7.064 10.648 ( -8.962 2.126 0.000) 9.210 10.836 ( -2.422 1.032 0.000) 2.633 11.027 ( 0.213 -3.794 0.000) 3.800 11.086 ( -1.604 -4.486 0.000) 4.765 11.198 ( 1.336 -4.059 0.000) 4.273 12.144 ( 1.595 1.729 0.000) 2.352 12.235 ( -1.463 1.198 0.000) 1.890 12.417 ( 4.115 0.915 0.000) 4.216 12.527 ( -0.611 5.405 0.000) 5.439 12.892 ( -3.694 -2.959 0.000) 4.733 13.089 ( 7.782 -7.175 0.000) 10.585 13.730 ( 10.665 4.776 0.000) 11.685 13.919 ( 0.152 -0.750 0.000) 0.765 14.115 ( -1.242 13.833 0.000) 13.889 14.341 ( 0.053 -3.414 0.000) 3.414 14.381 ( -2.696 -3.511 0.000) 4.426 14.567 ( -3.112 4.790 0.000) 5.712 14.614 ( -0.251 3.408 0.000) 3.417 14.841 ( -0.914 -4.214 0.000) 4.312 14.936 ( -3.943 -0.580 0.000) 3.986 15.091 ( -2.092 -3.628 0.000) 4.188 15.241 ( 6.316 -2.566 0.000) 6.817 15.743 ( -8.349 -11.228 0.000) 13.991 16.249 ( -1.568 0.068 0.000) 1.570 16.414 ( 2.138 -0.688 0.000) 2.247 16.494 ( -1.907 0.496 0.000) 1.971 16.685 ( 0.957 0.944 0.000) 1.344 16.969 ( 10.142 6.177 0.000) 11.875 17.337 ( -3.607 -2.848 0.000) 4.595 17.584 ( 0.508 3.452 0.000) 3.489 17.645 ( 2.418 3.460 0.000) 4.221 17.728 ( 4.411 1.798 0.000) 4.763 17.896 ( -1.512 -1.609 0.000) 2.208 18.105 ( -7.156 -6.926 0.000) 9.959 18.143 ( -1.266 0.152 0.000) 1.275 ======================= Grid point 13 (9/36) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.259 ( -0.410 0.710 0.000) 0.820 2.307 ( 2.288 -3.963 0.000) 4.577 2.336 ( 2.141 -3.708 0.000) 4.282 2.450 ( -1.438 2.491 0.000) 2.876 2.605 ( 1.625 -2.815 0.000) 3.250 2.742 ( 3.795 -6.573 0.000) 7.589 2.943 ( -0.252 0.436 0.000) 0.503 2.944 ( -0.834 1.445 0.000) 1.668 2.972 ( 1.338 -2.317 0.000) 2.676 3.017 ( 1.788 -3.097 0.000) 3.576 3.031 ( -0.396 0.686 0.000) 0.792 3.166 ( -1.244 2.155 0.000) 2.488 3.221 ( 2.484 -4.302 0.000) 4.968 3.271 ( 1.118 -1.936 0.000) 2.235 3.346 ( 0.414 -0.717 0.000) 0.828 3.473 ( -0.644 1.115 0.000) 1.288 3.521 ( 1.015 -1.758 0.000) 2.030 3.580 ( 1.699 -2.942 0.000) 3.398 3.639 ( 1.456 -2.522 0.000) 2.913 3.710 ( -0.876 1.517 0.000) 1.752 4.007 ( 1.967 -3.407 0.000) 3.934 4.319 ( -4.124 7.143 0.000) 8.248 4.331 ( -5.108 8.847 0.000) 10.216 4.790 ( -2.752 4.767 0.000) 5.505 5.128 ( -3.489 6.044 0.000) 6.979 5.136 ( -3.356 5.813 0.000) 6.712 5.431 ( -0.027 0.047 0.000) 0.054 5.506 ( -3.188 5.521 0.000) 6.375 5.509 ( 0.054 -0.094 0.000) 0.108 5.532 ( 2.088 -3.617 0.000) 4.177 5.602 ( -2.854 4.943 0.000) 5.707 5.743 ( -0.942 1.632 0.000) 1.885 5.928 ( -0.619 1.071 0.000) 1.237 6.096 ( 2.465 -4.269 0.000) 4.930 6.409 ( 4.110 -7.119 0.000) 8.220 6.489 ( 3.100 -5.369 0.000) 6.200 7.882 ( 0.162 -0.281 0.000) 0.325 7.889 ( -0.530 0.918 0.000) 1.060 8.109 ( 1.547 -2.680 0.000) 3.095 8.246 ( -1.049 1.817 0.000) 2.098 8.462 ( -1.522 2.636 0.000) 3.044 8.653 ( -2.776 4.808 0.000) 5.552 8.655 ( -2.354 4.077 0.000) 4.708 8.757 ( -0.635 1.099 0.000) 1.269 8.894 ( 0.520 -0.900 0.000) 1.039 9.098 ( 1.038 -1.798 0.000) 2.076 9.137 ( 0.717 -1.242 0.000) 1.434 9.331 ( 1.567 -2.714 0.000) 3.134 9.349 ( 2.993 -5.184 0.000) 5.986 9.461 ( 2.260 -3.915 0.000) 4.520 10.107 ( 2.038 -3.530 0.000) 4.076 10.218 ( -0.360 0.623 0.000) 0.719 10.388 ( -0.068 0.118 0.000) 0.137 10.395 ( -1.352 2.342 0.000) 2.704 10.459 ( -2.840 4.920 0.000) 5.681 10.557 ( -3.653 6.327 0.000) 7.305 10.821 ( -0.699 1.211 0.000) 1.399 11.027 ( 2.624 -4.546 0.000) 5.249 11.030 ( 1.401 -2.427 0.000) 2.802 11.188 ( 2.184 -3.783 0.000) 4.368 12.171 ( -0.480 0.831 0.000) 0.960 12.228 ( -1.311 2.272 0.000) 2.623 12.461 ( 0.411 -0.713 0.000) 0.823 12.555 ( -1.298 2.248 0.000) 2.596 12.831 ( -0.007 0.013 0.000) 0.015 13.127 ( 6.121 -10.601 0.000) 12.241 13.877 ( 1.066 -1.847 0.000) 2.132 13.919 ( 0.395 -0.684 0.000) 0.790 14.167 ( -4.488 7.774 0.000) 8.976 14.230 ( -0.091 0.158 0.000) 0.182 14.426 ( -0.390 0.676 0.000) 0.780 14.546 ( -2.401 4.158 0.000) 4.801 14.628 ( -2.140 3.707 0.000) 4.281 14.799 ( 0.859 -1.488 0.000) 1.718 14.908 ( -0.217 0.376 0.000) 0.434 15.049 ( 0.632 -1.095 0.000) 1.265 15.347 ( 3.003 -5.201 0.000) 6.006 15.549 ( 3.245 -5.620 0.000) 6.489 16.234 ( -0.397 0.687 0.000) 0.793 16.428 ( 1.026 -1.776 0.000) 2.051 16.479 ( 0.303 -0.524 0.000) 0.605 16.703 ( -1.497 2.594 0.000) 2.995 17.179 ( -0.377 0.652 0.000) 0.753 17.207 ( 1.219 -2.111 0.000) 2.438 17.606 ( -1.417 2.455 0.000) 2.835 17.700 ( -1.034 1.790 0.000) 2.067 17.800 ( 0.485 -0.840 0.000) 0.970 17.852 ( 0.276 -0.477 0.000) 0.551 17.987 ( 0.996 -1.725 0.000) 1.992 18.130 ( -0.373 0.646 0.000) 0.746 ======================= Grid point 21 (10/36) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( 9.345 16.186 0.000) 18.690 1.907 ( 10.757 18.632 0.000) 21.514 2.426 ( 3.966 6.869 0.000) 7.932 2.667 ( 0.011 0.019 0.000) 0.022 2.758 ( -1.820 -3.152 0.000) 3.640 2.787 ( -8.004 -13.863 0.000) 16.008 2.822 ( -1.082 -1.874 0.000) 2.164 2.912 ( -2.810 -4.868 0.000) 5.621 3.022 ( 1.108 1.920 0.000) 2.217 3.061 ( -2.895 -5.015 0.000) 5.791 3.082 ( -0.164 -0.283 0.000) 0.327 3.177 ( 2.922 5.061 0.000) 5.844 3.197 ( -3.375 -5.846 0.000) 6.750 3.271 ( -5.342 -9.253 0.000) 10.684 3.451 ( -1.597 -2.766 0.000) 3.194 3.466 ( -0.149 -0.258 0.000) 0.298 3.522 ( -5.673 -9.826 0.000) 11.347 3.587 ( 18.726 32.435 0.000) 37.452 3.781 ( -5.924 -10.261 0.000) 11.848 3.820 ( -7.389 -12.798 0.000) 14.778 3.885 ( -0.074 -0.128 0.000) 0.148 3.890 ( -2.576 -4.462 0.000) 5.152 4.471 ( 11.708 20.280 0.000) 23.417 4.996 ( -0.288 -0.499 0.000) 0.576 5.013 ( 3.928 6.803 0.000) 7.856 5.101 ( 7.016 12.153 0.000) 14.033 5.223 ( 5.375 9.309 0.000) 10.749 5.285 ( -1.648 -2.854 0.000) 3.295 5.441 ( 1.953 3.383 0.000) 3.906 5.751 ( -3.800 -6.582 0.000) 7.601 5.856 ( -1.319 -2.284 0.000) 2.638 6.006 ( -1.826 -3.163 0.000) 3.653 6.045 ( -2.486 -4.306 0.000) 4.972 6.174 ( -2.073 -3.591 0.000) 4.147 6.210 ( -2.350 -4.070 0.000) 4.700 6.357 ( -1.089 -1.887 0.000) 2.179 7.826 ( 0.151 0.261 0.000) 0.302 7.933 ( 8.079 13.993 0.000) 16.158 8.047 ( -1.390 -2.407 0.000) 2.780 8.089 ( -0.182 -0.315 0.000) 0.363 8.224 ( 7.424 12.858 0.000) 14.847 8.508 ( 5.098 8.830 0.000) 10.196 8.598 ( 5.744 9.949 0.000) 11.488 8.950 ( -4.539 -7.862 0.000) 9.078 9.092 ( -0.181 -0.313 0.000) 0.361 9.105 ( -5.309 -9.195 0.000) 10.618 9.256 ( -4.319 -7.481 0.000) 8.638 9.331 ( -4.343 -7.523 0.000) 8.686 9.452 ( -4.935 -8.547 0.000) 9.869 9.522 ( -3.899 -6.752 0.000) 7.797 10.122 ( -2.833 -4.907 0.000) 5.667 10.280 ( 0.053 0.093 0.000) 0.107 10.282 ( -1.173 -2.032 0.000) 2.347 10.465 ( -0.967 -1.675 0.000) 1.934 10.615 ( -0.971 -1.682 0.000) 1.942 10.750 ( -0.663 -1.148 0.000) 1.325 10.891 ( -0.320 -0.555 0.000) 0.641 10.992 ( -3.274 -5.671 0.000) 6.549 11.107 ( -1.973 -3.418 0.000) 3.947 11.113 ( -3.251 -5.631 0.000) 6.502 12.137 ( 1.416 2.453 0.000) 2.832 12.265 ( 0.695 1.204 0.000) 1.390 12.373 ( 1.827 3.165 0.000) 3.654 12.588 ( 2.230 3.862 0.000) 4.460 12.903 ( -1.114 -1.929 0.000) 2.227 12.953 ( -3.411 -5.908 0.000) 6.822 13.658 ( 6.029 10.443 0.000) 12.059 13.913 ( -0.617 -1.069 0.000) 1.235 14.249 ( 1.403 2.430 0.000) 2.806 14.251 ( 6.282 10.881 0.000) 12.564 14.408 ( -5.260 -9.111 0.000) 10.520 14.630 ( 1.608 2.785 0.000) 3.216 14.656 ( 3.754 6.502 0.000) 7.508 14.806 ( -2.818 -4.881 0.000) 5.636 15.023 ( -1.245 -2.156 0.000) 2.490 15.041 ( -2.256 -3.908 0.000) 4.513 15.159 ( -2.315 -4.010 0.000) 4.631 15.757 ( -7.622 -13.201 0.000) 15.243 16.270 ( -0.396 -0.686 0.000) 0.792 16.388 ( 0.306 0.530 0.000) 0.612 16.508 ( -2.484 -4.303 0.000) 4.968 16.695 ( 3.527 6.110 0.000) 7.055 16.892 ( 4.657 8.067 0.000) 9.315 17.355 ( -1.825 -3.161 0.000) 3.650 17.604 ( 2.584 4.475 0.000) 5.167 17.649 ( 1.896 3.284 0.000) 3.792 17.683 ( 1.791 3.103 0.000) 3.583 17.901 ( -0.981 -1.699 0.000) 1.962 18.135 ( -5.479 -9.489 0.000) 10.957 18.159 ( -0.223 -0.387 0.000) 0.446 ======================= Grid point 22 (11/36) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.062 ( 13.786 8.685 0.000) 16.293 2.235 ( 7.406 9.749 0.000) 12.243 2.415 ( -10.171 -12.615 0.000) 16.205 2.525 ( -3.397 -4.186 0.000) 5.391 2.544 ( 1.720 -2.335 0.000) 2.900 2.644 ( -3.181 -5.812 0.000) 6.626 2.909 ( 3.145 1.046 0.000) 3.314 2.919 ( -2.025 -6.090 0.000) 6.418 2.965 ( 1.012 2.435 0.000) 2.637 3.011 ( -1.416 0.924 0.000) 1.691 3.091 ( -4.322 -1.832 0.000) 4.694 3.098 ( 3.903 -1.418 0.000) 4.153 3.165 ( 2.404 -0.709 0.000) 2.506 3.280 ( -1.843 -1.934 0.000) 2.672 3.329 ( -2.244 -5.472 0.000) 5.914 3.398 ( 3.557 -0.576 0.000) 3.604 3.531 ( -1.709 1.971 0.000) 2.609 3.596 ( -2.758 -7.589 0.000) 8.074 3.600 ( -3.309 -5.121 0.000) 6.097 3.764 ( -4.768 -0.807 0.000) 4.836 3.901 ( 3.636 -4.684 0.000) 5.930 4.258 ( 17.725 27.845 0.000) 33.008 4.753 ( -17.339 2.153 0.000) 17.472 4.887 ( -0.368 9.978 0.000) 9.985 5.089 ( 7.418 9.231 0.000) 11.843 5.296 ( 6.528 -8.803 0.000) 10.959 5.331 ( -0.329 -1.201 0.000) 1.245 5.473 ( 8.402 12.273 0.000) 14.874 5.520 ( -5.212 6.510 0.000) 8.339 5.636 ( 2.011 10.628 0.000) 10.817 5.764 ( -7.900 -1.955 0.000) 8.138 5.876 ( -9.826 -2.855 0.000) 10.233 5.968 ( 0.689 -5.128 0.000) 5.174 5.988 ( -6.986 -4.525 0.000) 8.323 6.213 ( 7.113 -10.605 0.000) 12.769 6.343 ( 3.891 -6.705 0.000) 7.752 7.858 ( 1.868 2.010 0.000) 2.744 7.950 ( -4.516 -1.257 0.000) 4.688 8.041 ( 1.993 -3.571 0.000) 4.090 8.249 ( 6.213 9.516 0.000) 11.364 8.464 ( 4.159 5.940 0.000) 7.251 8.692 ( 4.115 9.722 0.000) 10.558 8.784 ( 0.953 9.922 0.000) 9.968 8.826 ( -3.225 -1.298 0.000) 3.476 8.920 ( -6.431 -3.939 0.000) 7.542 9.076 ( -2.731 -3.025 0.000) 4.076 9.105 ( -0.294 -4.715 0.000) 4.724 9.221 ( 2.328 -8.360 0.000) 8.678 9.298 ( -3.249 -5.893 0.000) 6.730 9.375 ( -1.196 -9.232 0.000) 9.309 10.056 ( -0.185 -2.911 0.000) 2.917 10.256 ( -1.752 2.695 0.000) 3.215 10.342 ( 3.768 0.334 0.000) 3.782 10.453 ( -1.038 1.777 0.000) 2.058 10.586 ( -3.706 5.073 0.000) 6.283 10.726 ( -5.184 5.070 0.000) 7.251 10.854 ( -1.955 0.626 0.000) 2.053 10.915 ( 1.701 -6.468 0.000) 6.688 10.985 ( -1.730 -5.195 0.000) 5.475 11.074 ( 3.316 -7.600 0.000) 8.292 12.184 ( 0.664 1.893 0.000) 2.006 12.294 ( -1.228 4.428 0.000) 4.595 12.429 ( 2.142 -0.276 0.000) 2.159 12.619 ( -2.271 3.815 0.000) 4.440 12.835 ( -1.200 -3.071 0.000) 3.297 12.906 ( 4.535 -8.448 0.000) 9.588 13.839 ( 4.212 4.669 0.000) 6.288 13.901 ( 0.388 -0.836 0.000) 0.921 14.212 ( -3.780 -5.860 0.000) 6.974 14.302 ( -0.086 5.150 0.000) 5.151 14.420 ( 1.684 1.706 0.000) 2.398 14.666 ( -1.715 3.837 0.000) 4.203 14.731 ( -1.287 7.244 0.000) 7.358 14.785 ( -1.084 1.565 0.000) 1.904 14.935 ( -3.629 0.571 0.000) 3.674 15.030 ( 0.084 -1.808 0.000) 1.810 15.154 ( 9.547 -5.678 0.000) 11.108 15.480 ( -6.139 -13.621 0.000) 14.941 16.256 ( -0.928 0.612 0.000) 1.111 16.396 ( 0.646 -0.801 0.000) 1.029 16.438 ( 0.274 -4.030 0.000) 4.040 16.800 ( -1.382 8.064 0.000) 8.182 17.070 ( 8.473 3.654 0.000) 9.227 17.249 ( -4.985 -5.695 0.000) 7.568 17.665 ( -0.998 4.084 0.000) 4.204 17.730 ( 1.772 4.907 0.000) 5.217 17.755 ( 3.504 0.620 0.000) 3.559 17.853 ( -1.447 -2.311 0.000) 2.726 17.968 ( -3.304 -6.341 0.000) 7.150 18.144 ( -0.660 -0.147 0.000) 0.676 ======================= Grid point 31 (12/36) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.191 ( 0.000 0.000 0.000) 0.000 2.277 ( -1.288 -2.230 0.000) 2.576 2.277 ( 1.288 2.230 0.000) 2.576 2.521 ( -1.413 -2.448 0.000) 2.827 2.521 ( 1.413 2.448 0.000) 2.827 2.567 ( -0.000 -0.000 0.000) 0.000 2.840 ( -0.000 -0.000 0.000) 0.000 2.933 ( -0.649 -1.125 0.000) 1.299 2.933 ( 0.649 1.125 0.000) 1.299 3.048 ( -0.512 -0.888 0.000) 1.025 3.048 ( 0.512 0.888 0.000) 1.025 3.154 ( -0.000 -0.000 0.000) 0.000 3.194 ( -2.033 -3.521 0.000) 4.066 3.194 ( 2.033 3.521 0.000) 4.066 3.260 ( -0.000 -0.000 0.000) 0.000 3.446 ( 0.000 0.000 0.000) 0.000 3.472 ( -1.295 -2.242 0.000) 2.589 3.472 ( 1.295 2.242 0.000) 2.589 3.685 ( -2.991 -5.180 0.000) 5.982 3.685 ( 2.991 5.180 0.000) 5.982 3.854 ( -0.000 -0.000 0.000) 0.000 4.725 ( 0.000 0.000 0.000) 0.000 4.792 ( -6.002 -10.396 0.000) 12.004 4.792 ( 6.002 10.396 0.000) 12.004 5.236 ( -0.510 -0.883 0.000) 1.019 5.236 ( 0.510 0.883 0.000) 1.019 5.254 ( 0.000 0.000 0.000) 0.000 5.634 ( -4.774 -8.268 0.000) 9.547 5.634 ( 4.774 8.268 0.000) 9.547 5.805 ( -3.752 -6.499 0.000) 7.505 5.805 ( 3.752 6.499 0.000) 7.505 5.809 ( -0.000 -0.000 0.000) 0.000 5.906 ( -5.146 -8.913 0.000) 10.292 5.906 ( 5.146 8.913 0.000) 10.292 5.998 ( -0.000 -0.000 0.000) 0.000 6.266 ( -0.000 -0.000 0.000) 0.000 7.884 ( 0.000 0.000 0.000) 0.000 7.967 ( -1.464 -2.536 0.000) 2.928 7.967 ( 1.464 2.536 0.000) 2.928 8.425 ( -3.565 -6.175 0.000) 7.131 8.425 ( 3.565 6.175 0.000) 7.131 8.856 ( -1.170 -2.026 0.000) 2.339 8.856 ( 1.170 2.026 0.000) 2.339 8.934 ( -0.036 -0.063 0.000) 0.073 8.934 ( 0.036 0.063 0.000) 0.073 8.943 ( 0.000 0.000 0.000) 0.000 9.009 ( -0.000 -0.000 0.000) 0.000 9.157 ( 0.000 0.000 0.000) 0.000 9.227 ( -0.590 -1.022 0.000) 1.180 9.227 ( 0.590 1.022 0.000) 1.180 10.026 ( -0.000 -0.000 0.000) 0.000 10.315 ( -1.317 -2.282 0.000) 2.635 10.315 ( 1.317 2.282 0.000) 2.635 10.490 ( -0.000 -0.000 0.000) 0.000 10.686 ( -0.000 -0.000 0.000) 0.000 10.806 ( -0.041 -0.071 0.000) 0.082 10.806 ( 0.041 0.071 0.000) 0.082 10.873 ( -0.000 -0.000 0.000) 0.000 10.934 ( -1.849 -3.202 0.000) 3.697 10.934 ( 1.849 3.202 0.000) 3.697 12.206 ( -0.000 -0.000 0.000) 0.000 12.388 ( -1.910 -3.309 0.000) 3.821 12.388 ( 1.910 3.309 0.000) 3.821 12.712 ( -3.022 -5.235 0.000) 6.045 12.712 ( 3.022 5.235 0.000) 6.045 12.844 ( -0.000 -0.000 0.000) 0.000 13.891 ( -0.077 -0.133 0.000) 0.154 13.891 ( 0.077 0.133 0.000) 0.154 14.145 ( -0.000 -0.000 0.000) 0.000 14.390 ( -1.773 -3.072 0.000) 3.547 14.390 ( 1.773 3.072 0.000) 3.547 14.726 ( -1.064 -1.842 0.000) 2.127 14.726 ( 1.064 1.842 0.000) 2.127 14.938 ( -0.000 -0.000 0.000) 0.000 15.002 ( -4.193 -7.262 0.000) 8.386 15.002 ( 4.193 7.262 0.000) 8.386 15.032 ( -0.000 -0.000 0.000) 0.000 15.285 ( -0.000 -0.000 0.000) 0.000 16.267 ( -0.000 -0.000 0.000) 0.000 16.387 ( -0.023 -0.040 0.000) 0.046 16.387 ( 0.023 0.040 0.000) 0.046 16.915 ( -0.000 -0.000 0.000) 0.000 17.135 ( -2.004 -3.470 0.000) 4.007 17.135 ( 2.004 3.470 0.000) 4.007 17.737 ( -1.269 -2.198 0.000) 2.538 17.737 ( 1.269 2.198 0.000) 2.538 17.824 ( -0.000 -0.000 0.000) 0.000 17.843 ( -2.914 -5.046 0.000) 5.827 17.843 ( 2.914 5.046 0.000) 5.827 18.141 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 91 (13/36) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 0.000 0.000 28.312) 28.312 0.594 ( -0.000 0.000 28.312) 28.312 1.203 ( 0.000 -0.000 58.150) 58.150 1.602 ( -0.000 0.000 -18.775) 18.775 1.602 ( -0.000 0.000 -18.775) 18.775 2.500 ( 0.000 0.000 9.247) 9.247 2.500 ( 0.000 0.000 9.247) 9.247 2.786 ( 0.000 -0.000 -3.695) 3.695 2.786 ( 0.000 -0.000 -3.695) 3.695 2.917 ( -0.000 0.000 4.068) 4.068 3.159 ( 0.000 -0.000 -0.774) 0.774 3.165 ( -0.000 -0.000 -5.613) 5.613 3.511 ( 0.000 0.000 -42.299) 42.299 3.578 ( 0.000 0.000 -7.132) 7.132 3.883 ( -0.000 -0.000 0.534) 0.534 3.883 ( 0.000 0.000 0.534) 0.534 3.951 ( 0.000 0.000 -2.848) 2.848 3.951 ( 0.000 0.000 -2.848) 2.848 4.161 ( 0.000 0.000 4.431) 4.431 4.161 ( 0.000 0.000 4.431) 4.431 4.168 ( 0.000 0.000 2.967) 2.967 4.168 ( 0.000 -0.000 2.967) 2.967 4.741 ( 0.000 0.000 -1.939) 1.939 4.741 ( 0.000 -0.000 -1.939) 1.939 4.807 ( 0.000 0.000 -4.155) 4.155 4.807 ( -0.000 -0.000 -4.155) 4.155 5.299 ( 0.000 0.000 30.713) 30.713 5.718 ( -0.000 -0.000 1.781) 1.781 5.718 ( 0.000 0.000 1.781) 1.781 5.768 ( 0.000 0.000 -0.226) 0.226 5.768 ( 0.000 0.000 -0.226) 0.226 5.829 ( -0.000 0.000 7.300) 7.300 5.941 ( 0.000 -0.000 -4.644) 4.644 6.107 ( 0.000 0.000 -3.798) 3.798 6.355 ( 0.000 0.000 3.354) 3.354 6.699 ( 0.000 -0.000 -7.058) 7.058 7.175 ( 0.000 0.000 10.135) 10.135 7.375 ( 0.000 -0.000 11.037) 11.037 7.943 ( 0.000 -0.000 -22.382) 22.382 8.109 ( -0.000 0.000 0.517) 0.517 8.109 ( -0.000 0.000 0.517) 0.517 8.134 ( 0.000 -0.000 -0.441) 0.441 8.134 ( 0.000 -0.000 -0.441) 0.441 8.174 ( 0.000 -0.000 -22.650) 22.650 9.545 ( 0.000 0.000 5.000) 5.000 9.545 ( 0.000 0.000 5.000) 5.000 9.685 ( -0.000 0.000 0.234) 0.234 9.685 ( 0.000 -0.000 0.234) 0.234 9.721 ( 0.000 0.000 25.360) 25.360 9.727 ( 0.000 0.000 22.570) 22.570 10.558 ( 0.000 -0.000 -12.599) 12.599 10.653 ( 0.000 0.000 -3.317) 3.317 10.653 ( 0.000 -0.000 -3.317) 3.317 10.683 ( 0.000 0.000 -15.874) 15.874 10.720 ( 0.000 -0.000 -5.338) 5.338 10.720 ( 0.000 -0.000 -5.338) 5.338 11.238 ( -0.000 0.000 0.686) 0.686 11.238 ( -0.000 0.000 0.686) 0.686 11.277 ( 0.000 0.000 -0.625) 0.625 11.277 ( 0.000 0.000 -0.625) 0.625 12.018 ( 0.000 -0.000 4.004) 4.004 12.173 ( -0.000 0.000 -2.312) 2.312 12.449 ( 0.000 0.000 3.450) 3.450 12.449 ( 0.000 -0.000 3.450) 3.450 12.524 ( -0.000 0.000 0.466) 0.466 12.524 ( 0.000 -0.000 0.466) 0.466 14.036 ( 0.000 0.000 1.448) 1.448 14.111 ( -0.000 0.000 -1.424) 1.424 14.178 ( -0.000 0.000 2.064) 2.064 14.275 ( 0.000 -0.000 -1.693) 1.693 14.291 ( 0.000 -0.000 1.065) 1.065 14.291 ( -0.000 0.000 1.065) 1.065 14.356 ( -0.000 0.000 -1.397) 1.397 14.356 ( -0.000 0.000 -1.397) 1.397 15.311 ( 0.000 0.000 -0.157) 0.157 15.311 ( -0.000 0.000 -0.157) 0.157 15.332 ( 0.000 0.000 -0.995) 0.995 15.332 ( -0.000 0.000 -0.995) 0.995 16.327 ( 0.000 -0.000 1.330) 1.330 16.327 ( 0.000 -0.000 1.330) 1.330 16.368 ( -0.000 0.000 -0.256) 0.256 16.368 ( 0.000 0.000 -0.256) 0.256 17.434 ( 0.000 -0.000 0.421) 0.421 17.434 ( 0.000 -0.000 0.421) 0.421 17.461 ( -0.000 -0.000 -0.615) 0.615 17.461 ( 0.000 0.000 -0.615) 0.615 17.739 ( 0.000 0.000 2.549) 2.549 17.860 ( -0.000 0.000 -2.098) 2.098 18.771 ( 0.000 0.000 0.152) 0.152 18.785 ( -0.000 0.000 -0.355) 0.355 ======================= Grid point 92 (14/36) ======================= q-point: ( 0.11 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 16.005 9.240 20.373) 27.507 0.815 ( 16.104 9.298 20.473) 27.657 1.631 ( 30.127 17.394 40.901) 53.694 1.695 ( 7.834 4.523 -17.114) 19.358 1.745 ( 10.961 6.328 -19.435) 23.193 2.538 ( 3.171 1.831 8.797) 9.529 2.634 ( 10.269 5.929 8.794) 14.762 2.811 ( 1.968 1.136 -3.742) 4.378 2.935 ( 1.579 0.911 3.813) 4.226 2.949 ( 12.884 7.439 -3.359) 15.252 3.144 ( -1.734 -1.001 -4.428) 4.860 3.189 ( 2.234 1.290 3.224) 4.129 3.501 ( -5.162 -2.980 -5.412) 8.051 3.578 ( 5.228 3.018 -37.544) 38.027 3.825 ( -7.461 -4.307 -0.078) 8.615 3.832 ( -5.208 -3.007 -2.760) 6.617 3.862 ( -7.412 -4.280 -2.668) 8.965 3.873 ( -7.696 -4.443 -0.914) 8.934 4.044 ( -4.887 -2.822 4.608) 7.286 4.079 ( -1.046 -0.604 2.577) 2.846 4.110 ( -6.757 -3.901 2.034) 8.063 4.130 ( -4.814 -2.779 1.634) 5.794 4.579 ( -10.394 -6.001 1.273) 12.069 4.612 ( -8.038 -4.641 0.352) 9.288 4.827 ( -0.836 -0.482 -9.075) 9.126 4.856 ( 0.647 0.373 -10.614) 10.640 5.299 ( -0.039 -0.022 28.359) 28.359 5.593 ( -4.105 -2.370 7.803) 9.130 5.606 ( -3.103 -1.792 9.329) 9.993 5.831 ( 1.425 0.822 1.342) 2.123 5.887 ( 3.899 2.251 -4.312) 6.234 5.928 ( 0.090 0.052 -3.717) 3.719 5.987 ( 8.004 4.621 -0.279) 9.246 6.128 ( 1.591 0.919 -2.830) 3.374 6.347 ( -0.498 -0.288 1.946) 2.030 6.374 ( -6.878 -3.971 6.554) 10.297 7.240 ( 5.684 3.282 9.099) 11.219 7.440 ( 6.031 3.482 8.230) 10.781 7.931 ( -0.820 -0.473 -20.219) 20.242 7.975 ( -5.735 -3.311 -9.189) 11.326 8.151 ( 3.536 2.041 0.535) 4.118 8.173 ( 2.988 1.725 -0.919) 3.571 8.274 ( 3.282 1.895 -5.465) 6.651 8.883 ( 24.968 14.415 -40.447) 49.670 9.500 ( -3.515 -2.030 10.502) 11.260 9.528 ( -1.499 -0.865 3.305) 3.731 9.586 ( -6.549 -3.781 5.286) 9.226 9.677 ( -0.745 -0.430 0.041) 0.861 9.706 ( -2.311 -1.334 17.158) 17.365 9.732 ( -0.471 -0.272 19.700) 19.708 10.516 ( -3.848 -2.222 -12.387) 13.160 10.533 ( -6.718 -3.879 -7.864) 11.046 10.597 ( -4.074 -2.352 -2.177) 5.184 10.615 ( -3.631 -2.097 -1.607) 4.491 10.714 ( -0.381 -0.220 -5.728) 5.745 10.819 ( 1.511 0.872 -11.374) 11.507 11.139 ( -7.606 -4.391 0.917) 8.831 11.191 ( -4.944 -2.854 -0.655) 5.746 11.225 ( -1.141 -0.659 0.692) 1.488 11.266 ( -0.838 -0.484 -0.779) 1.242 12.085 ( 2.486 1.435 -0.635) 2.940 12.173 ( 1.409 0.814 -1.059) 1.942 12.400 ( -1.657 -0.957 5.937) 6.238 12.532 ( 6.150 3.551 1.891) 7.349 12.646 ( 2.558 1.477 2.861) 4.112 12.710 ( 13.512 7.801 -2.861) 15.863 13.506 ( -7.946 -4.588 11.150) 14.439 13.760 ( -17.271 -9.971 -2.628) 20.115 14.156 ( -5.349 -3.088 0.656) 6.211 14.180 ( 0.474 0.273 -0.180) 0.576 14.387 ( 3.580 2.067 0.190) 4.138 14.404 ( 3.448 1.991 -0.536) 4.017 14.635 ( 11.507 6.643 1.661) 13.390 15.000 ( 17.996 10.390 -20.925) 29.491 15.222 ( -6.864 -3.963 0.287) 7.931 15.286 ( -1.614 -0.932 -0.897) 2.068 15.316 ( -1.660 -0.958 -1.265) 2.296 15.340 ( 2.713 1.566 -13.073) 13.443 16.290 ( -1.737 -1.003 2.369) 3.104 16.327 ( -0.433 -0.250 1.341) 1.431 16.403 ( 4.244 2.450 -0.745) 4.957 16.403 ( 2.497 1.442 -0.356) 2.906 17.422 ( -0.537 -0.310 0.831) 1.037 17.441 ( 0.190 0.110 0.577) 0.617 17.472 ( 1.005 0.580 -0.619) 1.315 17.479 ( 1.353 0.781 -0.735) 1.727 17.785 ( 2.293 1.324 4.991) 5.650 17.943 ( 5.521 3.188 -2.667) 6.911 18.272 ( -26.001 -15.012 31.185) 43.289 18.680 ( -7.331 -4.233 -1.540) 8.605 ======================= Grid point 93 (15/36) ======================= q-point: ( 0.22 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( 20.522 11.848 9.855) 25.664 1.254 ( 19.937 11.510 12.895) 26.386 1.936 ( 12.368 7.141 -15.048) 20.746 2.051 ( 13.862 8.003 -20.947) 26.362 2.431 ( 34.448 19.889 24.879) 46.917 2.641 ( 5.203 3.004 7.314) 9.465 2.860 ( 2.420 1.397 -3.174) 4.229 2.895 ( 8.083 4.667 6.089) 11.143 3.002 ( 4.444 2.566 2.578) 5.743 3.080 ( -3.496 -2.019 -1.417) 4.279 3.273 ( 6.057 3.497 4.532) 8.334 3.279 ( 3.908 2.256 -3.788) 5.891 3.401 ( 2.135 1.233 -0.164) 2.471 3.501 ( -11.759 -6.789 2.742) 13.853 3.502 ( -13.968 -8.064 0.475) 16.136 3.592 ( -11.928 -6.887 -2.174) 13.944 3.690 ( -9.250 -5.340 -3.469) 11.230 3.863 ( -9.868 -5.697 3.590) 11.946 3.876 ( 3.554 2.052 -11.410) 12.125 3.975 ( -6.267 -3.618 2.142) 7.547 4.056 ( 7.435 4.293 -15.062) 17.337 4.074 ( -3.369 -1.945 -4.210) 5.732 4.334 ( -7.321 -4.227 6.282) 10.533 4.397 ( -9.230 -5.329 2.608) 10.973 4.785 ( -1.915 -1.105 -12.701) 12.892 4.812 ( -3.509 -2.026 -14.828) 15.371 5.305 ( 0.947 0.547 21.961) 21.988 5.524 ( -2.519 -1.454 9.478) 9.914 5.606 ( 2.310 1.334 13.296) 13.561 5.814 ( -2.868 -1.656 -2.750) 4.304 5.906 ( -2.452 -1.416 -6.289) 6.897 5.974 ( 3.122 1.803 -2.500) 4.387 6.088 ( -0.104 -0.060 0.343) 0.364 6.148 ( -1.163 -0.671 -0.565) 1.457 6.355 ( 1.808 1.044 0.646) 2.185 6.368 ( 3.653 2.109 -0.202) 4.222 7.448 ( 11.781 6.802 5.464) 14.660 7.651 ( 11.568 6.679 2.486) 13.587 7.869 ( -2.491 -1.438 -5.624) 6.317 7.934 ( 0.755 0.436 -15.153) 15.178 8.229 ( -0.095 -0.055 1.680) 1.683 8.271 ( 6.386 3.687 0.287) 7.379 8.336 ( 3.951 2.281 2.291) 5.105 9.132 ( 0.043 0.025 -27.356) 27.356 9.359 ( -9.016 -5.205 7.218) 12.668 9.446 ( -3.754 -2.167 14.568) 15.199 9.474 ( -3.046 -1.759 -3.552) 4.999 9.605 ( -6.100 -3.522 11.810) 13.751 9.645 ( -2.029 -1.172 -0.962) 2.533 9.690 ( -3.095 -1.787 16.861) 17.236 10.335 ( -8.596 -4.963 -6.625) 11.933 10.430 ( -3.986 -2.301 -11.669) 12.544 10.483 ( -6.806 -3.930 1.999) 8.110 10.496 ( -4.103 -2.369 -0.796) 4.804 10.695 ( -1.949 -1.125 -4.933) 5.422 10.776 ( -4.432 -2.559 -6.203) 8.042 10.933 ( -8.428 -4.866 1.460) 9.841 11.085 ( -3.960 -2.286 -5.226) 6.944 11.186 ( -2.148 -1.240 0.167) 2.486 11.242 ( -1.110 -0.641 -1.402) 1.900 12.129 ( 1.962 1.132 2.727) 3.545 12.251 ( 4.694 2.710 -1.118) 5.535 12.375 ( -0.782 -0.451 8.513) 8.561 12.573 ( -4.898 -2.828 10.329) 11.775 12.719 ( 8.947 5.166 -3.345) 10.859 13.001 ( 6.300 3.637 -10.072) 12.424 13.481 ( -2.347 -1.355 2.181) 3.478 13.617 ( 10.568 6.102 -3.887) 12.807 14.045 ( -3.746 -2.163 2.982) 5.254 14.209 ( 2.022 1.167 -3.890) 4.537 14.455 ( 2.287 1.320 0.749) 2.745 14.488 ( 3.285 1.897 -0.474) 3.823 14.763 ( -1.709 -0.987 5.554) 5.895 15.045 ( -6.399 -3.695 0.294) 7.395 15.064 ( -4.441 -2.564 -0.962) 5.218 15.234 ( -2.632 -1.519 -1.864) 3.565 15.251 ( -3.754 -2.167 -1.285) 4.521 15.458 ( 2.214 1.278 -33.277) 33.375 16.291 ( 2.109 1.218 4.982) 5.545 16.351 ( 2.763 1.595 1.767) 3.647 16.478 ( 3.541 2.045 0.291) 4.099 16.558 ( 8.555 4.939 -2.342) 10.152 17.378 ( -7.823 -4.516 10.494) 13.846 17.412 ( -0.557 -0.322 1.062) 1.242 17.508 ( 1.947 1.124 1.163) 2.531 17.521 ( 2.199 1.270 -0.664) 2.625 17.731 ( -4.688 -2.707 19.911) 20.634 17.959 ( -1.589 -0.917 8.429) 8.626 18.056 ( 3.287 1.897 -3.625) 5.248 18.454 ( -11.116 -6.418 -4.493) 13.599 ======================= Grid point 94 (16/36) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( 19.538 11.281 4.760) 23.058 1.730 ( 20.036 11.568 8.365) 24.602 2.252 ( 13.924 8.039 -11.586) 19.818 2.373 ( 13.121 7.575 -20.395) 25.406 2.724 ( -1.263 -0.729 3.202) 3.519 2.871 ( -2.327 -1.343 -3.599) 4.491 2.915 ( -5.387 -3.110 0.920) 6.289 2.960 ( -1.572 -0.907 -2.263) 2.901 3.028 ( -4.111 -2.374 3.738) 6.042 3.114 ( -9.523 -5.498 2.012) 11.178 3.153 ( 0.689 0.398 2.560) 2.681 3.185 ( 4.093 2.363 5.272) 7.081 3.290 ( -10.956 -6.326 -3.012) 13.005 3.355 ( -3.896 -2.249 -1.560) 4.761 3.406 ( 8.900 5.138 5.509) 11.660 3.505 ( 9.182 5.301 8.496) 13.587 3.634 ( -7.324 -4.228 4.469) 9.565 3.652 ( -4.010 -2.315 4.347) 6.351 3.836 ( -4.697 -2.712 4.143) 6.825 3.846 ( -8.154 -4.708 -3.367) 9.999 4.010 ( 7.357 4.247 3.537) 9.202 4.131 ( -7.430 -4.290 7.294) 11.261 4.347 ( 8.582 4.955 1.005) 9.960 4.486 ( 17.094 9.869 -18.681) 27.177 4.728 ( -3.937 -2.273 -9.864) 10.861 4.749 ( 0.414 0.239 -13.427) 13.435 5.365 ( 4.427 2.556 13.388) 14.331 5.451 ( -4.194 -2.421 4.228) 6.429 5.662 ( 1.017 0.587 8.765) 8.844 5.693 ( -7.185 -4.148 0.020) 8.296 5.779 ( -7.520 -4.342 -4.539) 9.798 6.006 ( -3.616 -2.088 -1.925) 4.597 6.051 ( -6.599 -3.810 1.341) 7.737 6.058 ( 1.733 1.001 -1.798) 2.690 6.426 ( 3.510 2.027 0.752) 4.122 6.462 ( 3.528 2.037 -1.255) 4.263 7.774 ( 15.088 8.711 -0.055) 17.422 7.851 ( 0.868 0.501 0.124) 1.009 7.958 ( 13.532 7.813 -3.845) 16.092 7.973 ( 2.180 1.258 -8.453) 8.820 8.166 ( -4.158 -2.401 6.793) 8.318 8.433 ( 6.624 3.824 -1.191) 7.741 8.472 ( 6.624 3.825 2.696) 8.110 9.004 ( -9.223 -5.325 -15.243) 18.595 9.134 ( -9.069 -5.236 4.744) 11.497 9.378 ( -4.949 -2.857 -8.722) 10.427 9.381 ( -2.796 -1.614 18.708) 18.985 9.448 ( -5.703 -3.293 9.685) 11.711 9.579 ( -3.650 -2.107 -2.449) 4.874 9.594 ( -4.675 -2.699 13.655) 14.683 10.161 ( -5.324 -3.074 -8.377) 10.391 10.338 ( -4.727 -2.729 6.328) 8.357 10.350 ( -2.510 -1.449 -11.982) 12.327 10.412 ( -2.839 -1.639 1.733) 3.707 10.581 ( -7.193 -4.153 -0.872) 8.352 10.643 ( -6.234 -3.599 -2.195) 7.526 10.807 ( -2.306 -1.332 -1.116) 2.887 11.004 ( -2.844 -1.642 -7.956) 8.608 11.131 ( -2.244 -1.296 0.282) 2.607 11.217 ( -0.955 -0.551 -2.095) 2.368 12.185 ( 2.561 1.479 5.193) 5.976 12.340 ( -2.196 -1.268 10.981) 11.271 12.371 ( 5.040 2.910 -2.668) 6.402 12.522 ( 0.687 0.397 8.118) 8.157 12.868 ( -0.879 -0.507 -5.942) 6.028 12.999 ( 2.244 1.296 -13.408) 13.656 13.664 ( 12.108 6.991 2.535) 14.209 13.834 ( 6.628 3.826 -3.505) 8.417 13.989 ( -0.900 -0.520 4.371) 4.493 14.272 ( 2.939 1.697 -7.403) 8.144 14.499 ( 1.447 0.836 0.979) 1.937 14.551 ( 1.915 1.106 -1.179) 2.506 14.602 ( -9.104 -5.256 8.523) 13.533 14.934 ( -4.145 -2.393 0.740) 4.843 14.948 ( -4.203 -2.426 -0.800) 4.918 15.151 ( -4.252 -2.455 -0.703) 4.960 15.179 ( -1.608 -0.929 -5.682) 5.978 15.414 ( -4.812 -2.778 -28.552) 29.088 16.378 ( 4.750 2.743 9.504) 10.974 16.435 ( 3.603 2.080 2.556) 4.883 16.560 ( 3.384 1.954 2.312) 4.540 16.791 ( 10.821 6.248 -4.110) 13.154 17.110 ( -12.284 -7.092 22.535) 26.627 17.378 ( -2.765 -1.597 0.061) 3.194 17.556 ( 1.930 1.114 1.692) 2.799 17.584 ( 3.077 1.777 -0.442) 3.581 17.725 ( 2.516 1.453 5.886) 6.564 17.945 ( -1.060 -0.612 2.966) 3.209 18.089 ( -0.390 -0.225 -4.410) 4.433 18.192 ( -10.125 -5.846 -5.420) 12.886 ======================= Grid point 95 (17/36) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.148 ( 15.299 8.833 2.918) 17.905 2.195 ( 19.260 11.120 5.182) 22.835 2.510 ( -6.513 -3.760 0.346) 7.529 2.581 ( 5.669 3.273 -5.147) 8.328 2.634 ( -13.461 -7.772 -0.049) 15.543 2.653 ( 5.261 3.037 -15.192) 16.361 2.765 ( -2.507 -1.448 -0.181) 2.901 2.825 ( -3.963 -2.288 -6.867) 8.252 2.953 ( -9.400 -5.427 -5.135) 12.008 2.957 ( -3.209 -1.853 -6.284) 7.296 3.084 ( -4.223 -2.438 -0.859) 4.952 3.095 ( -0.721 -0.416 -0.226) 0.863 3.281 ( 3.278 1.893 2.179) 4.368 3.316 ( 5.119 2.956 0.899) 5.979 3.444 ( -8.913 -5.146 4.599) 11.272 3.481 ( -0.911 -0.526 1.724) 2.020 3.619 ( -5.787 -3.341 0.718) 6.721 3.664 ( -3.950 -2.281 -2.395) 5.152 3.796 ( 4.275 2.468 15.859) 16.609 3.982 ( 19.395 11.198 7.211) 23.528 3.985 ( -4.320 -2.494 16.352) 17.096 4.149 ( 5.339 3.083 7.125) 9.422 4.481 ( -11.582 -6.687 -2.363) 13.581 4.633 ( -0.133 -0.077 -10.151) 10.152 4.785 ( 18.955 10.944 -1.153) 21.918 5.054 ( 19.265 11.123 -13.743) 26.148 5.233 ( -15.756 -9.097 -2.785) 18.405 5.462 ( -11.189 -6.460 -7.400) 14.889 5.521 ( 3.369 1.945 3.805) 5.442 5.571 ( -1.574 -0.909 3.163) 3.648 5.707 ( -1.621 -0.936 7.191) 7.430 5.882 ( -5.697 -3.289 5.628) 8.657 5.913 ( -2.702 -1.560 -2.060) 3.739 6.100 ( 1.028 0.593 -3.283) 3.491 6.491 ( 1.543 0.891 0.935) 2.013 6.520 ( 1.262 0.728 -1.058) 1.801 7.904 ( 3.358 1.939 4.837) 6.199 7.990 ( -2.178 -1.257 3.700) 4.474 8.088 ( -1.046 -0.604 0.500) 1.308 8.099 ( 9.722 5.613 -4.857) 12.232 8.249 ( 10.434 6.024 -8.353) 14.661 8.522 ( -1.179 -0.681 -7.417) 7.541 8.614 ( 4.368 2.522 3.068) 5.904 8.776 ( -7.126 -4.114 -5.069) 9.664 8.962 ( -4.721 -2.726 4.479) 7.055 9.276 ( -2.643 -1.526 -8.541) 9.070 9.278 ( -3.542 -2.045 9.069) 9.948 9.407 ( 0.621 0.359 20.362) 20.374 9.487 ( -3.097 -1.788 -2.925) 4.620 9.493 ( -3.175 -1.833 10.402) 11.029 10.095 ( -0.756 -0.436 -11.395) 11.428 10.275 ( -0.756 -0.436 9.472) 9.512 10.308 ( -1.152 -0.665 -11.514) 11.590 10.382 ( 0.435 0.251 1.913) 1.978 10.430 ( -4.212 -2.432 0.376) 4.878 10.507 ( -4.432 -2.559 0.846) 5.187 10.780 ( -0.457 -0.264 -2.441) 2.497 10.957 ( -1.032 -0.596 -9.406) 9.482 11.092 ( -0.920 -0.531 1.221) 1.618 11.201 ( -0.371 -0.214 -2.439) 2.477 12.240 ( 1.945 1.123 5.771) 6.192 12.289 ( -1.909 -1.102 9.648) 9.897 12.469 ( 2.713 1.566 -3.996) 5.078 12.559 ( 1.411 0.815 8.960) 9.107 12.774 ( -3.274 -1.890 -7.422) 8.329 13.098 ( 2.834 1.636 -12.432) 12.855 13.906 ( 7.150 4.128 0.371) 8.265 13.927 ( 1.681 0.970 -1.223) 2.294 13.987 ( -0.214 -0.124 2.988) 2.998 14.324 ( 1.156 0.667 -8.176) 8.285 14.408 ( -5.257 -3.035 10.890) 12.467 14.536 ( 0.843 0.487 1.891) 2.127 14.573 ( 0.140 0.081 -0.833) 0.848 14.844 ( -2.701 -1.560 1.055) 3.293 14.896 ( -0.467 -0.270 -1.291) 1.399 15.073 ( -1.898 -1.096 0.091) 2.194 15.180 ( 2.053 1.185 -14.469) 14.662 15.279 ( -5.698 -3.290 -21.795) 22.766 16.478 ( 2.713 1.566 11.492) 11.911 16.498 ( 1.439 0.831 2.918) 3.357 16.653 ( 5.078 2.932 10.305) 11.857 16.849 ( -9.256 -5.344 17.299) 20.334 17.048 ( 10.310 5.952 -4.191) 12.621 17.265 ( -6.942 -4.008 -2.492) 8.394 17.590 ( 0.803 0.464 1.522) 1.783 17.654 ( 2.239 1.292 -0.969) 2.761 17.798 ( 2.999 1.731 1.993) 3.995 17.901 ( -2.280 -1.316 2.470) 3.610 17.992 ( -4.743 -2.738 -4.432) 7.045 18.082 ( -0.840 -0.485 -4.080) 4.194 ======================= Grid point 101 (18/36) ======================= q-point: ( 0.11 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( 10.508 18.200 14.792) 25.700 1.125 ( 11.849 20.522 12.407) 26.749 1.848 ( 5.987 10.369 -16.173) 20.123 1.970 ( 8.154 14.123 -20.449) 26.155 2.217 ( 20.442 35.407 28.523) 49.851 2.596 ( 2.348 4.067 8.163) 9.418 2.839 ( 6.584 11.405 7.420) 15.116 2.844 ( 1.136 1.968 -3.709) 4.349 2.975 ( 1.744 3.021 2.997) 4.599 3.106 ( -1.423 -2.465 -2.433) 3.745 3.211 ( 8.035 13.918 -2.489) 16.262 3.245 ( 3.110 5.387 3.546) 7.160 3.405 ( -2.646 -4.584 -2.881) 6.026 3.572 ( -6.508 -11.271 -2.352) 13.226 3.605 ( -9.310 -16.125 1.787) 18.705 3.681 ( -4.198 -7.271 -3.593) 9.132 3.707 ( -6.035 -10.453 -2.594) 12.345 3.869 ( 3.564 6.174 -22.006) 23.132 3.949 ( -3.509 -6.078 -0.790) 7.062 3.978 ( -4.131 -7.155 3.109) 8.828 4.026 ( -2.346 -4.063 1.450) 4.911 4.099 ( 0.234 0.406 -3.926) 3.954 4.415 ( -6.549 -11.344 3.153) 13.473 4.419 ( -5.318 -9.211 4.002) 11.364 4.811 ( -1.272 -2.203 -13.971) 14.201 4.841 ( -0.563 -0.975 -13.904) 13.949 5.301 ( 0.208 0.360 23.985) 23.988 5.545 ( -0.828 -1.433 11.433) 11.552 5.585 ( -0.191 -0.330 12.156) 12.162 5.843 ( 0.489 0.847 -1.010) 1.406 5.874 ( -1.124 -1.947 -5.064) 5.541 5.996 ( 1.212 2.099 -4.432) 5.052 6.079 ( 2.067 3.581 -0.529) 4.168 6.169 ( 1.470 2.546 -1.810) 3.453 6.321 ( -0.573 -0.992 1.698) 2.048 6.346 ( 0.332 0.575 1.093) 1.278 7.378 ( 5.915 10.246 6.689) 13.591 7.580 ( 5.838 10.111 4.259) 12.428 7.894 ( -1.875 -3.247 -6.295) 7.327 7.925 ( 0.040 0.069 -17.399) 17.400 8.221 ( 3.126 5.415 0.841) 6.309 8.264 ( 3.376 5.848 -0.873) 6.808 8.290 ( -0.341 -0.591 2.066) 2.176 9.114 ( 2.411 4.177 -31.368) 31.736 9.429 ( -4.769 -8.259 4.410) 10.507 9.445 ( -1.917 -3.320 15.133) 15.611 9.500 ( -2.326 -4.029 -0.755) 4.713 9.644 ( -2.137 -3.701 8.691) 9.685 9.665 ( -1.528 -2.647 3.086) 4.343 9.699 ( -1.532 -2.654 18.351) 18.605 10.402 ( -4.671 -8.091 -6.392) 11.319 10.446 ( -2.743 -4.750 -10.550) 11.891 10.507 ( -3.155 -5.465 -2.755) 6.885 10.540 ( -3.382 -5.857 2.034) 7.063 10.663 ( -1.756 -3.041 -5.931) 6.892 10.834 ( -0.526 -0.911 -8.667) 8.731 11.002 ( -4.334 -7.507 1.441) 8.788 11.127 ( -1.831 -3.172 -4.813) 6.048 11.187 ( -1.566 -2.712 1.248) 3.371 11.245 ( -1.001 -1.734 -1.018) 2.247 12.103 ( 0.706 1.222 1.782) 2.273 12.255 ( 2.958 5.124 -2.407) 6.388 12.366 ( 0.184 0.319 7.887) 7.895 12.565 ( -2.066 -3.578 11.623) 12.335 12.718 ( 3.105 5.377 -5.882) 8.553 12.914 ( 5.902 10.223 -2.903) 12.157 13.502 ( -3.906 -6.766 -0.491) 7.828 13.585 ( 4.987 8.638 -2.590) 10.305 14.063 ( -2.668 -4.622 2.003) 5.700 14.177 ( -0.165 -0.286 -2.307) 2.331 14.445 ( 2.440 4.227 1.031) 4.988 14.490 ( 2.276 3.942 -0.727) 4.610 14.758 ( 1.346 2.331 4.438) 5.190 15.061 ( -3.387 -5.867 -0.054) 6.775 15.126 ( -2.387 -4.135 -3.176) 5.734 15.225 ( -2.191 -3.796 0.471) 4.408 15.284 ( -1.606 -2.782 -1.775) 3.670 15.434 ( 2.701 4.678 -33.129) 33.566 16.267 ( 0.275 0.476 3.658) 3.699 16.385 ( 1.481 2.566 3.635) 4.689 16.405 ( 2.123 3.677 -1.731) 4.585 16.523 ( 4.072 7.053 -1.778) 8.336 17.398 ( -1.737 -3.008 3.642) 5.032 17.444 ( -1.593 -2.759 2.848) 4.273 17.473 ( 1.204 2.085 0.756) 2.523 17.519 ( 1.428 2.473 -0.983) 3.020 17.760 ( -3.466 -6.004 19.919) 21.091 17.967 ( -2.277 -3.945 11.010) 11.915 18.051 ( 1.656 2.868 0.814) 3.411 18.523 ( -6.063 -10.501 -3.761) 12.695 ======================= Grid point 102 (19/36) ======================= q-point: ( 0.22 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( 15.670 14.096 10.052) 23.351 1.573 ( 15.251 18.076 7.238) 24.733 2.100 ( 10.775 8.763 -13.564) 19.413 2.273 ( 9.989 12.481 -21.030) 26.416 2.691 ( 3.753 2.058 5.777) 7.190 2.875 ( 0.466 -0.040 -3.592) 3.622 2.911 ( 13.568 18.025 9.467) 24.467 2.973 ( -0.166 1.345 0.602) 1.483 3.026 ( 0.126 -1.115 1.928) 2.231 3.083 ( 2.713 3.291 1.342) 4.471 3.177 ( -5.548 -7.024 5.897) 10.719 3.238 ( -11.643 -15.617 3.553) 19.800 3.320 ( -1.081 -2.803 2.143) 3.690 3.393 ( -3.339 -2.213 2.000) 4.478 3.436 ( -0.550 -0.148 0.809) 0.989 3.452 ( -4.603 -6.872 -2.776) 8.725 3.622 ( 1.067 -0.934 2.704) 3.054 3.758 ( -8.232 -4.602 3.918) 10.213 3.846 ( 1.408 -0.991 3.205) 3.638 3.923 ( -5.675 -4.410 -1.790) 7.407 3.996 ( -2.371 -1.985 -2.490) 3.970 4.167 ( -1.729 -1.590 0.039) 2.349 4.233 ( 4.844 -1.982 0.918) 5.314 4.395 ( 8.400 12.892 -10.765) 18.779 4.763 ( -2.314 -0.520 -15.362) 15.544 4.820 ( -2.363 2.451 -14.059) 14.465 5.331 ( 2.242 2.226 16.571) 16.870 5.501 ( -3.246 -0.937 10.038) 10.591 5.606 ( 3.200 -1.597 11.919) 12.444 5.787 ( -5.954 -1.094 -3.066) 6.786 5.856 ( -1.861 -2.331 -5.064) 5.877 6.003 ( 0.241 -0.650 -3.756) 3.820 6.082 ( -4.249 -0.031 1.049) 4.377 6.166 ( -5.326 1.519 -0.742) 5.588 6.330 ( 4.592 -3.264 1.137) 5.747 6.388 ( 4.298 -1.037 -1.036) 4.541 7.647 ( 10.788 12.102 2.118) 16.350 7.821 ( 6.321 5.889 -1.131) 8.713 7.877 ( 3.403 6.049 -1.913) 7.199 7.947 ( 1.885 1.115 -11.695) 11.898 8.228 ( -4.267 -1.213 7.215) 8.470 8.370 ( 6.233 5.784 1.386) 8.615 8.415 ( 5.665 6.727 -0.162) 8.796 9.063 ( -4.891 -6.700 -17.044) 18.955 9.233 ( -7.878 -6.849 2.170) 10.663 9.383 ( -2.448 -4.374 8.571) 9.929 9.397 ( -2.410 -5.132 4.431) 7.196 9.517 ( -5.694 -5.619 8.166) 11.432 9.598 ( -2.915 -3.600 0.351) 4.646 9.627 ( -2.671 -4.177 12.142) 13.115 10.226 ( -5.937 -5.186 -6.401) 10.154 10.351 ( -2.238 -4.825 -4.564) 7.008 10.392 ( -4.277 -4.192 -1.555) 6.188 10.417 ( -2.053 -5.092 1.121) 5.604 10.598 ( -2.167 -3.909 -5.029) 6.728 10.765 ( -5.419 -1.398 -3.752) 6.737 10.881 ( -4.690 -0.045 -0.090) 4.691 11.050 ( -4.196 -1.462 -6.775) 8.102 11.125 ( -1.023 -4.575 0.566) 4.722 11.202 ( -0.359 -3.703 -1.705) 4.093 12.150 ( 2.711 1.759 4.712) 5.713 12.337 ( 0.752 2.584 2.530) 3.694 12.393 ( 0.289 3.503 7.585) 8.360 12.510 ( 0.053 -1.125 6.285) 6.385 12.825 ( 4.698 2.774 -6.712) 8.650 12.975 ( -2.009 -5.180 -10.633) 11.997 13.532 ( 8.416 7.109 5.560) 12.340 13.845 ( 5.618 14.328 -7.557) 17.146 13.989 ( -0.918 -2.552 3.398) 4.347 14.195 ( 3.599 -1.400 -4.770) 6.137 14.527 ( 0.843 4.956 0.227) 5.032 14.556 ( 0.862 3.829 -0.601) 3.971 14.676 ( -6.174 -7.365 7.348) 12.098 14.935 ( -2.837 -5.964 0.836) 6.657 15.023 ( -4.917 -2.322 -2.080) 5.822 15.149 ( -1.125 -5.174 -0.413) 5.311 15.208 ( -3.095 -3.141 -2.382) 5.012 15.439 ( -2.329 -3.647 -30.857) 31.159 16.320 ( 3.538 2.384 6.232) 7.552 16.435 ( 1.208 4.461 5.149) 6.918 16.525 ( 4.494 4.350 -0.742) 6.299 16.695 ( 7.127 7.420 -3.377) 10.828 17.199 ( -9.046 -12.075 22.162) 26.810 17.401 ( -1.559 -1.340 0.726) 2.180 17.533 ( 2.495 2.548 0.896) 3.677 17.573 ( 1.448 3.033 -0.721) 3.438 17.698 ( 1.108 0.063 9.612) 9.676 17.949 ( -0.186 -0.502 3.260) 3.303 18.101 ( 0.044 1.505 -3.781) 4.070 18.283 ( -8.392 -9.475 -5.338) 13.737 ======================= Grid point 103 (20/36) ======================= q-point: ( 0.33 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( 18.058 9.943 6.307) 21.558 2.008 ( 14.705 14.226 4.781) 21.011 2.387 ( 12.738 5.202 -9.953) 16.982 2.562 ( 9.140 9.619 -18.671) 22.905 2.656 ( -8.626 -5.223 1.522) 10.198 2.774 ( -10.394 -11.314 0.973) 15.395 2.799 ( -5.876 -7.235 0.552) 9.337 2.878 ( -5.082 -5.026 -2.374) 7.532 2.954 ( -3.011 -6.201 -4.222) 8.084 2.997 ( 0.046 -0.785 1.180) 1.418 3.085 ( -4.139 -7.703 -2.303) 9.043 3.174 ( -5.689 -3.869 -2.808) 7.431 3.230 ( 0.304 -3.014 -1.667) 3.458 3.254 ( 3.871 1.527 -0.352) 4.176 3.467 ( -3.710 -7.214 5.325) 9.704 3.544 ( -7.156 -6.300 3.701) 10.227 3.640 ( 0.671 0.233 2.490) 2.590 3.712 ( -4.078 -2.624 -1.322) 5.026 3.773 ( 2.619 2.563 9.634) 10.307 3.805 ( 14.200 16.050 9.245) 23.339 4.032 ( -3.666 -2.894 15.113) 15.819 4.103 ( 3.330 1.771 9.634) 10.346 4.500 ( 12.862 10.875 -4.410) 17.411 4.671 ( -6.052 2.676 -11.673) 13.418 4.770 ( 0.395 9.869 -8.617) 13.107 4.896 ( 13.115 15.015 -14.793) 24.826 5.389 ( -5.188 -2.148 2.560) 6.171 5.451 ( 3.024 4.375 7.199) 8.950 5.614 ( -5.983 -3.668 3.230) 7.726 5.641 ( -2.371 -1.448 4.560) 5.340 5.718 ( -8.991 -1.994 -2.515) 9.546 5.966 ( -6.302 -2.085 2.331) 7.035 5.978 ( -4.473 -2.572 -3.311) 6.131 6.069 ( -1.278 -1.431 -1.214) 2.271 6.391 ( 6.157 -5.185 1.145) 8.130 6.449 ( 4.817 -3.740 -1.304) 6.237 7.877 ( 2.162 2.330 3.574) 4.783 7.962 ( 8.516 5.891 -2.499) 10.653 8.007 ( 4.835 5.061 -4.146) 8.136 8.115 ( -1.341 -0.180 5.907) 6.060 8.165 ( 6.723 9.144 -5.280) 12.518 8.536 ( 3.783 6.390 -0.462) 7.440 8.583 ( 4.257 7.251 -0.033) 8.409 8.864 ( -7.900 -7.351 -9.976) 14.697 9.028 ( -7.339 -5.246 2.619) 9.394 9.248 ( -1.985 -8.251 -4.381) 9.551 9.324 ( -4.344 -4.601 10.734) 12.461 9.391 ( -0.254 -3.401 10.216) 10.770 9.488 ( -3.541 -5.377 5.455) 8.438 9.530 ( -2.821 -4.339 6.825) 8.565 10.121 ( -2.499 -0.492 -9.440) 9.778 10.270 ( -1.617 -3.402 7.423) 8.324 10.307 ( -0.971 -3.334 -8.603) 9.277 10.377 ( 0.396 0.139 0.777) 0.883 10.507 ( -4.902 -0.282 -2.398) 5.464 10.643 ( -8.190 1.938 -0.755) 8.450 10.819 ( -3.322 1.561 -1.487) 3.960 10.966 ( -2.346 -2.376 -7.766) 8.454 11.065 ( 0.192 -5.091 0.668) 5.139 11.168 ( 1.363 -4.430 -2.523) 5.278 12.221 ( 2.440 2.334 6.409) 7.244 12.320 ( -2.246 -0.042 8.655) 8.942 12.466 ( 1.632 4.796 -0.413) 5.083 12.532 ( 1.595 0.727 5.339) 5.620 12.817 ( -4.067 -3.289 -7.408) 9.068 12.973 ( 7.330 -4.687 -10.312) 13.492 13.777 ( 8.943 5.600 4.204) 11.359 13.955 ( 0.335 0.508 3.080) 3.140 14.038 ( -0.198 9.699 -5.488) 11.146 14.277 ( 5.267 0.538 -7.451) 9.141 14.465 ( -6.701 -6.849 8.552) 12.844 14.566 ( -2.280 4.200 0.213) 4.784 14.607 ( -0.135 3.660 -0.158) 3.666 14.848 ( -0.671 -4.286 0.467) 4.363 14.921 ( -3.564 -1.393 -1.669) 4.175 15.080 ( -1.239 -3.874 -0.847) 4.154 15.142 ( 0.277 -2.996 -6.817) 7.451 15.314 ( -4.505 -6.910 -25.436) 26.740 16.413 ( 3.762 1.386 9.445) 10.261 16.515 ( 2.962 4.086 8.428) 9.824 16.626 ( 1.283 5.025 1.314) 5.350 16.905 ( 1.256 -2.361 8.777) 9.175 16.940 ( 0.837 -2.046 8.433) 8.718 17.325 ( -4.531 -3.887 -1.473) 6.149 17.596 ( 0.775 3.011 1.137) 3.310 17.637 ( 2.190 3.219 -0.676) 3.951 17.754 ( 3.469 1.359 3.235) 4.934 17.920 ( -1.577 -1.825 2.222) 3.280 18.049 ( -5.875 -5.436 -5.104) 9.494 18.104 ( -2.213 -0.792 -3.827) 4.491 ======================= Grid point 104 (21/36) ======================= q-point: ( 0.44 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.280 ( -0.138 0.240 2.840) 2.853 2.363 ( 1.609 -2.786 4.754) 5.740 2.384 ( 1.622 -2.809 4.339) 5.417 2.473 ( -1.468 2.543 2.646) 3.952 2.589 ( 1.987 -3.441 -3.791) 5.492 2.704 ( 1.621 -2.808 -4.676) 5.690 2.740 ( 1.078 -1.867 -8.702) 8.965 2.781 ( 1.125 -1.949 -11.639) 11.855 2.849 ( -0.406 0.703 -10.083) 10.116 2.950 ( -0.605 1.048 -8.064) 8.154 3.039 ( 1.782 -3.086 -0.131) 3.566 3.080 ( 0.485 -0.840 -2.396) 2.584 3.293 ( 1.578 -2.733 3.866) 4.990 3.317 ( 1.962 -3.399 6.231) 7.364 3.348 ( 0.292 -0.505 1.984) 2.068 3.487 ( 0.494 -0.856 -1.977) 2.210 3.523 ( 2.058 -3.564 0.473) 4.143 3.608 ( 1.601 -2.773 -2.264) 3.922 3.851 ( -1.112 1.926 19.455) 19.582 3.963 ( -0.451 0.781 16.373) 16.398 4.103 ( -0.040 0.069 9.347) 9.347 4.339 ( -4.094 7.091 -1.025) 8.252 4.375 ( -2.527 4.378 3.306) 6.040 4.676 ( -2.401 4.159 -9.867) 10.973 5.080 ( -2.770 4.799 -3.082) 6.340 5.085 ( -3.378 5.852 -1.892) 7.017 5.318 ( -3.322 5.754 -8.998) 11.185 5.352 ( -2.817 4.880 -11.511) 12.816 5.553 ( -0.798 1.382 3.760) 4.085 5.629 ( 3.091 -5.354 7.882) 10.018 5.633 ( -2.559 4.433 1.111) 5.238 5.848 ( -0.206 0.356 6.179) 6.192 5.911 ( -0.478 0.828 -1.778) 2.019 6.067 ( 2.174 -3.765 -2.768) 5.154 6.422 ( 4.071 -7.052 1.070) 8.213 6.474 ( 3.167 -5.485 -1.233) 6.452 7.953 ( -0.790 1.369 6.357) 6.551 7.960 ( -0.049 0.085 6.209) 6.209 8.074 ( 0.492 -0.851 0.220) 1.007 8.179 ( -1.069 1.852 -5.655) 6.046 8.363 ( -1.548 2.681 -9.139) 9.649 8.540 ( -2.430 4.209 -10.989) 12.016 8.678 ( -2.036 3.526 2.086) 4.575 8.749 ( -0.973 1.685 -0.838) 2.119 8.917 ( 0.806 -1.395 3.746) 4.078 9.192 ( 3.386 -5.865 -5.117) 8.488 9.235 ( 1.311 -2.271 6.942) 7.420 9.386 ( 3.307 -5.728 1.110) 6.706 9.414 ( 0.231 -0.401 19.454) 19.460 9.472 ( 1.017 -1.762 5.736) 6.086 10.104 ( -0.711 1.231 -11.592) 11.678 10.236 ( 1.367 -2.368 11.265) 11.592 10.284 ( 0.963 -1.668 -11.861) 12.017 10.400 ( -1.131 1.960 1.023) 2.484 10.458 ( -2.487 4.308 -0.509) 5.000 10.556 ( -3.662 6.342 0.856) 7.373 10.797 ( -1.021 1.769 -2.112) 2.938 10.933 ( 0.987 -1.709 -8.966) 9.180 11.039 ( 2.605 -4.513 1.490) 5.420 11.158 ( 2.328 -4.031 -2.747) 5.405 12.275 ( -0.104 0.180 9.992) 9.995 12.280 ( -1.409 2.441 4.826) 5.589 12.512 ( -1.437 2.489 -4.018) 4.940 12.554 ( 0.803 -1.391 8.444) 8.595 12.754 ( 0.028 -0.048 -7.554) 7.554 13.019 ( 4.767 -8.257 -9.811) 13.681 13.894 ( 0.304 -0.526 1.845) 1.942 13.972 ( 0.275 -0.476 5.247) 5.276 14.081 ( -4.147 7.184 -6.274) 10.400 14.339 ( -0.378 0.654 -8.245) 8.279 14.351 ( 1.273 -2.205 10.231) 10.544 14.557 ( -1.791 3.102 0.751) 3.659 14.627 ( -2.116 3.664 0.206) 4.236 14.811 ( 0.839 -1.454 1.148) 2.033 14.895 ( -0.071 0.122 -1.508) 1.515 15.046 ( 0.840 -1.456 -0.087) 1.683 15.175 ( 2.007 -3.476 -25.104) 25.423 15.181 ( 2.375 -4.113 -10.012) 11.081 16.454 ( 0.520 -0.901 9.445) 9.502 16.596 ( -2.955 5.119 6.924) 9.104 16.679 ( 1.240 -2.149 18.306) 18.474 16.746 ( 1.087 -1.882 8.420) 8.696 17.148 ( -0.017 0.029 -3.491) 3.491 17.164 ( 1.261 -2.185 -4.443) 5.110 17.618 ( -1.278 2.214 1.207) 2.827 17.686 ( -0.968 1.676 -1.324) 2.345 17.812 ( 0.464 -0.803 1.353) 1.640 17.881 ( 0.148 -0.256 2.971) 2.986 17.947 ( 0.866 -1.500 -3.572) 3.970 18.083 ( -0.297 0.515 -4.317) 4.357 ======================= Grid point 112 (22/36) ======================= q-point: ( 0.22 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( 8.699 15.067 8.295) 19.274 1.951 ( 10.459 18.116 5.147) 21.542 2.289 ( 5.455 9.449 -11.096) 15.561 2.529 ( 6.916 11.979 -19.778) 24.135 2.702 ( -1.989 -3.444 2.352) 4.621 2.804 ( -5.314 -9.204 0.687) 10.651 2.812 ( -8.002 -13.860 1.733) 16.097 2.911 ( -4.943 -8.562 -0.883) 9.925 2.936 ( -2.579 -4.467 -5.003) 7.185 2.997 ( -0.909 -1.575 -0.075) 1.820 3.073 ( -3.965 -6.867 0.846) 7.974 3.188 ( 0.812 1.406 -0.818) 1.818 3.227 ( -2.028 -3.513 -2.134) 4.584 3.228 ( -4.629 -8.018 -4.555) 10.318 3.462 ( -4.002 -6.932 5.567) 9.750 3.578 ( -5.727 -9.920 4.421) 12.278 3.630 ( 2.373 4.110 2.132) 5.202 3.724 ( 13.966 24.190 11.884) 30.355 3.756 ( -6.018 -10.423 -3.653) 12.578 3.790 ( 0.392 0.679 6.455) 6.502 4.061 ( 1.754 3.038 13.423) 13.874 4.069 ( -2.366 -4.099 13.866) 14.651 4.432 ( 10.537 18.251 -3.129) 21.305 4.765 ( 0.008 0.015 -16.519) 16.519 4.789 ( 11.392 19.732 -15.620) 27.624 4.896 ( 3.897 6.750 -13.493) 15.582 5.403 ( 2.533 4.388 10.073) 11.275 5.459 ( -2.138 -3.703 11.172) 11.963 5.573 ( -0.053 -0.092 8.659) 8.659 5.743 ( -2.286 -3.959 -1.094) 4.701 5.813 ( -1.516 -2.625 -4.618) 5.524 5.946 ( -2.318 -4.015 -5.079) 6.877 6.057 ( -2.363 -4.093 1.744) 5.037 6.162 ( -2.120 -3.673 -1.426) 4.474 6.241 ( -2.007 -3.476 2.526) 4.743 6.342 ( -1.205 -2.088 -1.487) 2.833 7.872 ( 1.465 2.538 3.478) 4.548 7.907 ( 6.590 11.415 -1.822) 13.306 7.990 ( 2.494 4.320 -6.480) 8.177 8.110 ( 5.377 9.314 -0.946) 10.796 8.180 ( -0.053 -0.092 5.276) 5.278 8.524 ( 5.183 8.977 1.526) 10.477 8.593 ( 5.739 9.941 -0.905) 11.515 8.892 ( -5.288 -9.160 -11.070) 15.311 9.080 ( -4.558 -7.894 -0.441) 9.126 9.222 ( -5.285 -9.153 -4.573) 11.516 9.326 ( -2.694 -4.666 10.574) 11.867 9.376 ( -3.725 -6.453 11.098) 13.367 9.501 ( -3.415 -5.915 0.161) 6.832 9.521 ( -3.130 -5.421 12.312) 13.812 10.150 ( -1.094 -1.895 -6.984) 7.319 10.271 ( -1.665 -2.884 -7.802) 8.483 10.286 ( -2.828 -4.899 8.663) 10.347 10.374 ( 0.668 1.157 -2.539) 2.869 10.558 ( -0.329 -0.570 -4.758) 4.803 10.738 ( -0.554 -0.960 -2.369) 2.615 10.877 ( -0.554 -0.959 -1.345) 1.742 11.007 ( -3.438 -5.956 1.530) 7.045 11.019 ( -1.453 -2.517 -7.210) 7.774 11.095 ( -3.304 -5.723 -1.651) 6.811 12.208 ( 2.032 3.520 6.731) 7.863 12.352 ( 0.008 0.015 7.511) 7.511 12.460 ( 1.487 2.575 7.889) 8.431 12.550 ( 1.805 3.126 -3.261) 4.865 12.836 ( -0.502 -0.870 -6.390) 6.468 12.852 ( -3.187 -5.521 -9.146) 11.148 13.725 ( 5.857 10.145 6.250) 13.277 13.949 ( -0.559 -0.968 3.597) 3.767 14.131 ( 6.502 11.262 -10.263) 16.566 14.190 ( 0.986 1.708 -5.503) 5.846 14.496 ( -5.293 -9.167 8.150) 13.359 14.624 ( 1.862 3.224 -0.466) 3.752 14.637 ( 2.764 4.787 -1.267) 5.671 14.814 ( -2.930 -5.075 0.336) 5.869 14.963 ( -2.135 -3.697 -4.241) 6.018 15.050 ( -2.272 -3.935 0.902) 4.632 15.128 ( -2.398 -4.154 -2.404) 5.366 15.315 ( -4.581 -7.934 -26.872) 28.391 16.385 ( 2.126 3.682 9.190) 10.126 16.502 ( 1.502 2.602 9.572) 10.032 16.661 ( 4.266 7.389 -2.371) 8.856 16.847 ( 4.370 7.569 -4.481) 9.821 16.938 ( -7.131 -12.351 24.010) 27.926 17.346 ( -2.554 -4.424 -1.259) 5.261 17.608 ( 2.441 4.228 0.344) 4.894 17.639 ( 1.942 3.364 -0.864) 3.979 17.723 ( 1.175 2.034 4.528) 5.101 17.924 ( -1.157 -2.004 1.958) 3.031 18.074 ( -3.905 -6.764 -5.104) 9.330 18.124 ( -1.532 -2.654 -3.670) 4.781 ======================= Grid point 113 (23/36) ======================= q-point: ( 0.33 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.126 ( 12.461 8.162 5.989) 16.054 2.273 ( 7.547 9.896 4.118) 13.109 2.450 ( -2.744 -5.628 0.228) 6.266 2.484 ( -0.441 -3.518 -2.853) 4.551 2.571 ( -4.762 -5.215 3.687) 7.967 2.651 ( -4.423 -6.454 1.650) 7.996 2.721 ( 2.684 3.582 -15.509) 16.142 2.784 ( -3.848 -4.653 -7.691) 9.778 2.866 ( 0.414 0.810 -8.196) 8.247 2.955 ( 0.023 -5.674 -1.730) 5.932 2.973 ( -0.821 -1.368 -8.965) 9.106 3.088 ( -3.472 -4.221 -7.056) 8.925 3.193 ( 4.349 0.952 5.081) 6.755 3.311 ( -1.835 -3.366 4.617) 6.001 3.321 ( 1.062 -1.145 2.644) 3.071 3.419 ( -0.252 -4.189 2.075) 4.682 3.533 ( -5.143 -6.827 -3.063) 9.080 3.565 ( -2.511 -6.940 -2.627) 7.834 3.870 ( 2.582 5.084 19.206) 20.034 3.994 ( -2.474 -1.510 16.972) 17.218 4.079 ( 1.452 -0.209 15.276) 15.346 4.299 ( 14.212 21.990 2.012) 26.260 4.653 ( -10.500 2.331 -9.523) 14.366 4.749 ( 0.305 3.778 -12.470) 13.033 5.033 ( 9.371 15.215 -2.877) 18.099 5.253 ( 7.431 13.542 -6.556) 16.780 5.353 ( -3.971 1.057 0.308) 4.121 5.481 ( 3.961 -4.419 7.853) 9.843 5.570 ( -7.175 3.625 2.283) 8.357 5.686 ( -5.884 2.928 -1.740) 6.799 5.704 ( -2.096 4.122 -0.507) 4.652 5.881 ( -0.447 -7.282 -3.808) 8.229 5.928 ( -4.217 -3.298 0.867) 5.423 6.009 ( -5.936 -3.682 0.522) 7.005 6.231 ( 6.346 -9.950 1.673) 11.919 6.325 ( 3.881 -6.835 -1.689) 8.040 7.939 ( 2.435 3.380 7.001) 8.146 7.997 ( -0.260 0.866 1.669) 1.898 8.068 ( -2.193 -2.737 8.104) 8.830 8.186 ( 5.532 8.593 -5.486) 11.599 8.363 ( 4.463 6.420 -9.235) 12.100 8.676 ( -4.740 4.506 -7.263) 9.774 8.735 ( 2.013 5.642 -2.612) 6.535 8.795 ( 2.078 6.557 -1.163) 6.976 8.928 ( -5.046 -4.134 1.150) 6.623 9.069 ( 0.460 -8.797 -3.827) 9.605 9.182 ( -1.893 -8.867 3.587) 9.751 9.278 ( -0.800 -8.044 2.732) 8.533 9.404 ( -0.919 -2.340 14.117) 14.339 9.434 ( -0.728 -4.005 12.184) 12.846 10.139 ( -0.774 1.915 -10.224) 10.430 10.208 ( -1.160 -2.260 10.177) 10.489 10.242 ( 0.922 -2.795 -10.838) 11.230 10.441 ( 1.443 5.293 1.200) 5.616 10.563 ( -2.136 5.168 -2.241) 6.024 10.709 ( -5.015 4.304 -2.133) 6.945 10.844 ( -2.087 0.319 -1.676) 2.696 10.901 ( -0.582 -4.323 -3.115) 5.360 10.937 ( -1.073 -6.151 -1.567) 6.438 11.038 ( 3.875 -7.740 -2.950) 9.144 12.271 ( 1.245 1.838 8.385) 8.674 12.354 ( -1.977 3.682 5.630) 7.012 12.504 ( 2.370 -1.169 6.767) 7.264 12.582 ( -2.110 4.016 -3.580) 5.779 12.762 ( -1.751 -1.806 -7.727) 8.126 12.832 ( 4.621 -7.957 -6.190) 11.089 13.891 ( 2.387 4.625 4.946) 7.181 13.948 ( 1.466 -0.286 4.812) 5.039 14.208 ( -2.400 5.815 -6.728) 9.210 14.300 ( 2.860 -1.116 -0.484) 3.108 14.349 ( -1.692 -2.369 0.149) 2.915 14.660 ( -2.582 4.349 -0.714) 5.108 14.704 ( -1.237 6.554 -2.047) 6.977 14.779 ( 1.179 -2.048 0.194) 2.371 14.899 ( -0.474 -0.475 -4.691) 4.739 15.005 ( 1.654 -3.399 -1.527) 4.077 15.064 ( 0.947 -4.006 -5.032) 6.501 15.141 ( -3.765 -9.589 -21.631) 23.958 16.452 ( 0.924 2.643 12.273) 12.589 16.567 ( 4.664 1.270 13.855) 14.674 16.709 ( -5.819 -7.271 19.337) 21.463 16.778 ( -1.090 6.559 -1.782) 6.883 17.021 ( 8.774 3.424 -5.064) 10.694 17.213 ( -5.621 -6.851 -3.899) 9.681 17.671 ( -0.565 3.953 0.620) 4.041 17.716 ( 1.434 4.575 -1.183) 4.939 17.773 ( 2.677 0.124 1.932) 3.303 17.878 ( -0.762 -1.957 2.029) 2.920 17.934 ( -3.153 -5.408 -2.532) 6.752 18.096 ( -0.758 -0.390 -4.468) 4.549 ======================= Grid point 122 (24/36) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.240 ( 0.000 0.000 4.575) 4.575 2.333 ( -0.832 -1.442 5.317) 5.572 2.333 ( 0.832 1.442 5.317) 5.572 2.502 ( -0.000 -0.000 -5.749) 5.749 2.555 ( -0.734 -1.272 2.784) 3.148 2.555 ( 0.734 1.272 2.784) 3.148 2.749 ( -0.441 -0.764 -10.352) 10.390 2.749 ( 0.441 0.764 -10.352) 10.390 2.826 ( -0.000 -0.000 -0.509) 0.509 2.960 ( -0.182 -0.315 -12.438) 12.443 2.960 ( 0.182 0.315 -12.438) 12.443 3.015 ( 0.000 0.000 -9.563) 9.563 3.234 ( -0.894 -1.548 7.744) 7.947 3.234 ( 0.894 1.548 7.744) 7.947 3.298 ( -0.000 -0.000 3.218) 3.218 3.426 ( 0.000 0.000 -1.943) 1.943 3.457 ( -0.929 -1.609 -2.472) 3.093 3.457 ( 0.929 1.609 -2.472) 3.093 3.949 ( -1.425 -2.468 19.729) 19.934 3.949 ( 1.425 2.468 19.729) 19.934 4.074 ( -0.000 -0.000 17.049) 17.049 4.666 ( 0.000 0.000 -6.939) 6.939 4.674 ( -3.534 -6.121 -11.296) 13.325 4.674 ( 3.534 6.121 -11.296) 13.325 5.292 ( -2.087 -3.614 5.825) 7.166 5.292 ( 2.087 3.614 5.825) 7.166 5.299 ( -0.000 -0.000 5.450) 5.450 5.613 ( -4.107 -7.114 -4.267) 9.257 5.613 ( 4.107 7.114 -4.267) 9.257 5.697 ( -0.000 -0.000 -9.064) 9.064 5.789 ( -4.568 -7.911 0.859) 9.176 5.789 ( 4.568 7.911 0.859) 9.176 5.899 ( -4.628 -8.016 -1.263) 9.342 5.899 ( 4.628 8.016 -1.263) 9.342 6.077 ( -0.000 -0.000 5.511) 5.511 6.247 ( -0.000 -0.000 -1.963) 1.963 8.004 ( -0.000 -0.000 11.607) 11.607 8.009 ( -0.253 -0.439 4.558) 4.586 8.009 ( 0.253 0.439 4.558) 4.586 8.344 ( -3.132 -5.424 -7.521) 9.787 8.344 ( 3.132 5.424 -7.521) 9.787 8.741 ( -0.000 -0.000 -17.504) 17.504 8.871 ( -0.748 -1.296 1.405) 2.052 8.871 ( 0.748 1.296 1.405) 2.052 8.946 ( -0.248 -0.429 -0.352) 0.608 8.946 ( 0.248 0.429 -0.352) 0.608 9.030 ( 0.000 0.000 1.894) 1.894 9.134 ( -0.000 -0.000 -2.116) 2.116 9.387 ( -0.310 -0.537 16.036) 16.048 9.387 ( 0.310 0.537 16.036) 16.048 10.184 ( 0.000 0.000 14.065) 14.065 10.187 ( -1.219 -2.111 -12.975) 13.202 10.187 ( 1.219 2.111 -12.975) 13.202 10.521 ( -0.000 -0.000 2.812) 2.812 10.659 ( -0.000 -0.000 -2.528) 2.528 10.797 ( 0.000 0.000 -8.391) 8.391 10.805 ( -0.410 -0.709 0.741) 1.105 10.805 ( 0.410 0.709 0.741) 1.105 10.908 ( -1.479 -2.561 -2.395) 3.805 10.908 ( 1.479 2.561 -2.395) 3.805 12.288 ( -0.000 -0.000 8.193) 8.193 12.446 ( -2.137 -3.702 5.306) 6.814 12.446 ( 2.137 3.702 5.306) 6.814 12.679 ( -2.939 -5.091 -3.302) 6.743 12.679 ( 2.939 5.091 -3.302) 6.743 12.750 ( -0.000 -0.000 -8.779) 8.779 13.944 ( -0.310 -0.537 5.227) 5.263 13.944 ( 0.310 0.537 5.227) 5.263 14.250 ( -0.000 -0.000 10.093) 10.093 14.311 ( -1.585 -2.745 -7.870) 8.485 14.311 ( 1.585 2.745 -7.870) 8.485 14.730 ( -1.245 -2.157 0.570) 2.555 14.730 ( 1.245 2.157 0.570) 2.555 14.876 ( -2.982 -5.166 -8.349) 10.261 14.876 ( 2.982 5.166 -8.349) 10.261 14.951 ( -0.000 -0.000 1.271) 1.271 14.984 ( -0.000 -0.000 -22.328) 22.328 15.018 ( -0.000 -0.000 -1.280) 1.280 16.504 ( -0.000 -0.000 16.335) 16.335 16.587 ( -1.102 -1.908 15.776) 15.929 16.587 ( 1.102 1.908 15.776) 15.929 16.891 ( -0.000 -0.000 -2.747) 2.747 17.083 ( -2.112 -3.659 -5.418) 6.870 17.083 ( 2.112 3.659 -5.418) 6.870 17.744 ( -1.423 -2.464 0.837) 2.966 17.744 ( 1.423 2.464 0.837) 2.966 17.820 ( -2.612 -4.524 -2.048) 5.611 17.820 ( 2.612 4.524 -2.048) 5.611 17.861 ( 0.000 0.000 3.711) 3.711 18.091 ( -0.000 -0.000 -4.708) 4.708 ======================= Grid point 182 (25/36) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( 0.000 -0.000 -25.125) 25.125 1.144 ( -0.000 -0.000 -25.125) 25.125 1.144 ( 0.000 -0.000 25.125) 25.125 1.144 ( 0.000 -0.000 25.125) 25.125 2.364 ( 0.000 -0.000 -54.663) 54.663 2.364 ( 0.000 0.000 54.663) 54.663 2.674 ( 0.000 -0.000 -7.177) 7.177 2.674 ( 0.000 0.000 -7.177) 7.177 2.674 ( 0.000 0.000 7.177) 7.177 2.674 ( 0.000 -0.000 7.177) 7.177 3.031 ( 0.000 0.000 -6.651) 6.651 3.031 ( 0.000 0.000 6.651) 6.651 3.400 ( 0.000 0.000 -9.003) 9.003 3.400 ( -0.000 0.000 9.003) 9.003 3.905 ( 0.000 0.000 -1.615) 1.615 3.905 ( 0.000 0.000 -1.615) 1.615 3.905 ( 0.000 0.000 1.615) 1.615 3.905 ( 0.000 0.000 1.615) 1.615 4.212 ( -0.000 0.000 -0.193) 0.193 4.212 ( 0.000 0.000 -0.193) 0.193 4.212 ( 0.000 -0.000 0.193) 0.193 4.212 ( 0.000 0.000 0.193) 0.193 4.732 ( 0.000 0.000 -1.906) 1.906 4.732 ( 0.000 0.000 -1.906) 1.906 4.732 ( 0.000 -0.000 1.906) 1.906 4.732 ( 0.000 0.000 1.906) 1.906 5.753 ( 0.000 0.000 -1.315) 1.315 5.753 ( 0.000 0.000 -1.315) 1.315 5.753 ( 0.000 -0.000 1.315) 1.315 5.753 ( -0.000 0.000 1.315) 1.315 5.766 ( 0.000 0.000 -14.331) 14.331 5.766 ( 0.000 -0.000 14.331) 14.331 5.991 ( -0.000 0.000 -7.403) 7.403 5.991 ( 0.000 0.000 7.403) 7.403 6.496 ( -0.000 0.000 -10.360) 10.360 6.496 ( -0.000 -0.000 10.360) 10.360 7.487 ( 0.000 -0.000 -19.967) 19.967 7.487 ( 0.000 0.000 19.967) 19.967 7.713 ( 0.000 0.000 -20.791) 20.791 7.713 ( 0.000 -0.000 20.791) 20.791 8.122 ( 0.000 -0.000 -0.668) 0.668 8.122 ( 0.000 0.000 -0.668) 0.668 8.122 ( 0.000 -0.000 0.668) 0.668 8.122 ( 0.000 -0.000 0.668) 0.668 9.650 ( 0.000 -0.000 -4.029) 4.029 9.650 ( 0.000 0.000 -4.029) 4.029 9.650 ( 0.000 -0.000 4.029) 4.029 9.650 ( 0.000 0.000 4.029) 4.029 10.199 ( 0.000 -0.000 -21.569) 21.569 10.199 ( 0.000 0.000 21.569) 21.569 10.254 ( 0.000 -0.000 -24.853) 24.853 10.254 ( 0.000 0.000 24.853) 24.853 10.630 ( 0.000 0.000 -2.052) 2.052 10.630 ( 0.000 -0.000 -2.052) 2.052 10.630 ( 0.000 -0.000 2.052) 2.052 10.630 ( 0.000 -0.000 2.052) 2.052 11.258 ( 0.000 -0.000 -1.104) 1.104 11.258 ( 0.000 0.000 -1.104) 1.104 11.258 ( 0.000 0.000 1.104) 1.104 11.258 ( 0.000 0.000 1.104) 1.104 12.106 ( 0.000 0.000 -4.062) 4.062 12.106 ( 0.000 0.000 4.062) 4.062 12.511 ( 0.000 0.000 -2.005) 2.005 12.511 ( 0.000 0.000 -2.005) 2.005 12.511 ( 0.000 0.000 2.005) 2.005 12.511 ( 0.000 -0.000 2.005) 2.005 14.073 ( 0.000 0.000 -2.033) 2.033 14.073 ( 0.000 -0.000 2.033) 2.033 14.229 ( 0.000 0.000 -2.632) 2.632 14.229 ( 0.000 -0.000 2.632) 2.632 14.321 ( -0.000 0.000 -1.766) 1.766 14.321 ( -0.000 -0.000 -1.766) 1.766 14.321 ( 0.000 0.000 1.766) 1.766 14.321 ( -0.000 0.000 1.766) 1.766 15.314 ( -0.000 -0.000 -0.566) 0.566 15.314 ( -0.000 0.000 -0.566) 0.566 15.314 ( 0.000 0.000 0.566) 0.566 15.314 ( 0.000 0.000 0.566) 0.566 16.355 ( -0.000 0.000 -1.105) 1.105 16.355 ( 0.000 0.000 -1.105) 1.105 16.355 ( 0.000 -0.000 1.105) 1.105 16.355 ( -0.000 -0.000 1.105) 1.105 17.446 ( 0.000 0.000 -0.743) 0.743 17.446 ( 0.000 -0.000 -0.743) 0.743 17.446 ( 0.000 -0.000 0.743) 0.743 17.446 ( 0.000 0.000 0.743) 0.743 17.803 ( 0.000 0.000 -3.290) 3.290 17.803 ( 0.000 0.000 3.290) 3.290 18.777 ( 0.000 0.000 -0.372) 0.372 18.777 ( 0.000 0.000 0.372) 0.372 ======================= Grid point 184 (26/36) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( 9.394 5.424 -11.428) 15.757 1.266 ( 9.394 5.424 11.428) 15.757 1.288 ( 11.328 6.540 -13.516) 18.809 1.288 ( 11.328 6.540 13.516) 18.809 2.539 ( 13.987 8.076 -40.434) 43.540 2.539 ( 13.987 8.076 40.434) 43.540 2.702 ( 2.336 1.349 -6.777) 7.294 2.702 ( 2.336 1.349 6.777) 7.294 2.869 ( 15.560 8.983 -0.305) 17.969 2.869 ( 15.560 8.983 0.305) 17.969 3.035 ( 0.324 0.187 -5.590) 5.603 3.035 ( 0.324 0.187 5.590) 5.603 3.364 ( -2.487 -1.436 -7.010) 7.575 3.364 ( -2.487 -1.436 7.010) 7.575 3.829 ( -7.153 -4.130 -0.377) 8.268 3.829 ( -7.153 -4.130 0.377) 8.268 3.845 ( -6.155 -3.553 -1.167) 7.202 3.845 ( -6.155 -3.553 1.167) 7.202 4.121 ( -6.163 -3.558 -0.825) 7.164 4.121 ( -6.163 -3.558 0.825) 7.164 4.136 ( -5.112 -2.952 -0.613) 5.935 4.136 ( -5.112 -2.952 0.613) 5.935 4.657 ( -5.844 -3.374 -3.557) 7.628 4.657 ( -5.844 -3.374 3.557) 7.628 4.665 ( -4.931 -2.847 -1.862) 5.991 4.665 ( -4.931 -2.847 1.862) 5.991 5.724 ( -2.628 -1.517 -9.283) 9.767 5.724 ( -2.628 -1.517 9.283) 9.767 5.756 ( 0.031 0.018 -1.145) 1.146 5.756 ( 0.031 0.018 1.145) 1.146 5.804 ( 2.779 1.604 -5.391) 6.273 5.804 ( 2.779 1.604 5.391) 6.273 6.046 ( 3.914 2.260 -4.786) 6.583 6.046 ( 3.914 2.260 4.786) 6.583 6.404 ( -4.524 -2.612 -2.592) 5.832 6.404 ( -4.524 -2.612 2.592) 5.832 7.519 ( 2.811 1.623 -17.865) 18.157 7.519 ( 2.811 1.623 17.865) 18.157 7.682 ( 0.095 0.055 -15.051) 15.051 7.682 ( 0.095 0.055 15.051) 15.051 8.163 ( 3.393 1.959 -0.540) 3.955 8.163 ( 3.393 1.959 0.540) 3.955 8.363 ( 13.099 7.563 -13.289) 20.134 8.363 ( 13.099 7.563 13.289) 20.134 9.594 ( -4.716 -2.723 -1.979) 5.794 9.594 ( -4.716 -2.723 1.979) 5.794 9.640 ( -0.975 -0.563 -4.046) 4.200 9.640 ( -0.975 -0.563 4.046) 4.200 10.151 ( -3.932 -2.270 -21.832) 22.299 10.151 ( -3.932 -2.270 21.832) 22.299 10.216 ( -3.201 -1.848 -22.435) 22.737 10.216 ( -3.201 -1.848 22.435) 22.737 10.600 ( -2.448 -1.413 -2.284) 3.634 10.600 ( -2.448 -1.413 2.284) 3.634 10.636 ( 0.189 0.109 -3.365) 3.372 10.636 ( 0.189 0.109 3.365) 3.372 11.166 ( -6.762 -3.904 -1.548) 7.960 11.166 ( -6.762 -3.904 1.548) 7.960 11.246 ( -1.071 -0.619 -1.141) 1.683 11.246 ( -1.071 -0.619 1.141) 1.683 12.128 ( 2.116 1.222 -3.058) 3.914 12.128 ( 2.116 1.222 3.058) 3.914 12.524 ( 1.329 0.767 -4.271) 4.538 12.524 ( 1.329 0.767 4.271) 4.538 12.664 ( 9.781 5.647 -0.481) 11.304 12.664 ( 9.781 5.647 0.481) 11.304 13.676 ( -15.867 -9.161 -5.807) 19.219 13.676 ( -15.867 -9.161 5.807) 19.219 14.171 ( -2.855 -1.648 -0.715) 3.373 14.171 ( -2.855 -1.648 0.715) 3.373 14.393 ( 3.921 2.264 -0.441) 4.549 14.393 ( 3.921 2.264 0.441) 4.549 14.713 ( 16.252 9.383 -7.119) 20.071 14.713 ( 16.252 9.383 7.119) 20.071 15.240 ( -5.935 -3.427 -1.684) 7.057 15.240 ( -5.935 -3.427 1.684) 7.057 15.292 ( -1.891 -1.092 -0.730) 2.302 15.292 ( -1.891 -1.092 0.730) 2.302 16.335 ( -0.605 -0.349 -1.248) 1.430 16.335 ( -0.605 -0.349 1.248) 1.430 16.393 ( 3.179 1.835 -0.311) 3.684 16.393 ( 3.179 1.835 0.311) 3.684 17.443 ( -0.156 -0.090 -0.902) 0.920 17.443 ( -0.156 -0.090 0.902) 0.920 17.463 ( 1.406 0.812 -0.559) 1.717 17.463 ( 1.406 0.812 0.559) 1.717 17.871 ( 4.530 2.615 -4.025) 6.600 17.871 ( 4.530 2.615 4.025) 6.600 18.606 ( -12.701 -7.333 -7.020) 16.260 18.606 ( -12.701 -7.333 7.020) 16.260 ======================= Grid point 186 (27/36) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( 13.496 7.792 -0.690) 15.599 1.543 ( 13.496 7.792 0.690) 15.599 1.632 ( 16.810 9.705 -3.242) 19.680 1.632 ( 16.810 9.705 3.242) 19.680 2.773 ( 3.086 1.782 -5.379) 6.452 2.773 ( 3.086 1.782 5.379) 6.452 2.914 ( 12.525 7.232 -11.665) 18.581 2.914 ( 12.525 7.232 11.665) 18.581 3.046 ( 1.402 0.810 -1.629) 2.297 3.046 ( 1.402 0.810 1.629) 2.297 3.285 ( 9.620 5.554 -9.425) 14.568 3.285 ( 9.620 5.554 9.425) 14.568 3.384 ( 12.137 7.007 -0.411) 14.020 3.384 ( 12.137 7.007 0.411) 14.020 3.561 ( -13.351 -7.708 -3.304) 15.767 3.561 ( -13.351 -7.708 3.304) 15.767 3.614 ( -9.936 -5.736 -2.403) 11.722 3.614 ( -9.936 -5.736 2.403) 11.722 3.958 ( -8.157 -4.710 -4.454) 10.419 3.958 ( -8.157 -4.710 4.454) 10.419 4.028 ( -4.098 -2.366 -0.301) 4.741 4.028 ( -4.098 -2.366 0.301) 4.741 4.506 ( -5.910 -3.412 -2.576) 7.295 4.506 ( -5.910 -3.412 2.576) 7.295 4.550 ( -3.595 -2.076 -0.871) 4.242 4.550 ( -3.595 -2.076 0.871) 4.242 5.646 ( -3.526 -2.036 -8.775) 9.674 5.646 ( -3.526 -2.036 8.775) 9.674 5.733 ( -2.509 -1.448 -4.371) 5.244 5.733 ( -2.509 -1.448 4.371) 5.244 5.869 ( 2.405 1.389 -7.698) 8.184 5.869 ( 2.405 1.389 7.698) 8.184 6.114 ( 0.301 0.174 -2.192) 2.220 6.114 ( 0.301 0.174 2.192) 2.220 6.366 ( 1.575 0.909 -0.260) 1.837 6.366 ( 1.575 0.909 0.260) 1.837 7.625 ( 6.168 3.561 -11.943) 13.905 7.625 ( 6.168 3.561 11.943) 13.905 7.741 ( 4.722 2.727 -6.431) 8.431 7.741 ( 4.722 2.727 6.431) 8.431 8.270 ( 5.247 3.029 -0.603) 6.088 8.270 ( 5.247 3.029 0.603) 6.088 8.577 ( 4.727 2.729 -21.791) 22.464 8.577 ( 4.727 2.729 21.791) 22.464 9.437 ( -8.140 -4.700 -2.080) 9.627 9.437 ( -8.140 -4.700 2.080) 9.627 9.599 ( -2.595 -1.498 -3.744) 4.795 9.599 ( -2.595 -1.498 3.744) 4.795 10.025 ( -6.477 -3.740 -22.365) 23.583 10.025 ( -6.477 -3.740 22.365) 23.583 10.107 ( -5.570 -3.216 -19.197) 20.246 10.107 ( -5.570 -3.216 19.197) 20.246 10.527 ( -3.384 -1.954 -0.625) 3.957 10.527 ( -3.384 -1.954 0.625) 3.957 10.626 ( -1.200 -0.693 -2.894) 3.208 10.626 ( -1.200 -0.693 2.894) 3.208 10.988 ( -7.551 -4.360 -3.853) 9.533 10.988 ( -7.551 -4.360 3.853) 9.533 11.209 ( -1.871 -1.080 -1.632) 2.708 11.209 ( -1.871 -1.080 1.632) 2.708 12.202 ( 3.809 2.199 -3.550) 5.652 12.202 ( 3.809 2.199 3.550) 5.652 12.585 ( 3.835 2.214 -9.865) 10.813 12.585 ( 3.835 2.214 9.865) 10.813 12.783 ( -1.698 -0.980 -10.237) 10.423 12.783 ( -1.698 -0.980 10.237) 10.423 13.536 ( 4.597 2.654 -3.416) 6.313 13.536 ( 4.597 2.654 3.416) 6.313 14.122 ( -1.292 -0.746 -4.281) 4.533 14.122 ( -1.292 -0.746 4.281) 4.533 14.473 ( 2.736 1.580 -0.926) 3.292 14.473 ( 2.736 1.580 0.926) 3.292 14.954 ( 3.670 2.119 -13.161) 13.826 14.954 ( 3.670 2.119 13.161) 13.826 15.064 ( -7.899 -4.561 -2.481) 9.453 15.064 ( -7.899 -4.561 2.481) 9.453 15.229 ( -3.277 -1.892 -0.398) 3.805 15.229 ( -3.277 -1.892 0.398) 3.805 16.370 ( 3.682 2.126 -1.171) 4.410 16.370 ( 3.682 2.126 1.171) 4.410 16.499 ( 5.693 3.287 -2.501) 7.033 16.499 ( 5.693 3.287 2.501) 7.033 17.431 ( -1.309 -0.756 -0.277) 1.537 17.431 ( -1.309 -0.756 0.277) 1.537 17.510 ( 2.548 1.471 -0.127) 2.945 17.510 ( 2.548 1.471 0.127) 2.945 17.959 ( 2.152 1.242 -5.729) 6.245 17.959 ( 2.152 1.242 5.729) 6.245 18.274 ( -13.593 -7.848 -14.055) 21.069 18.274 ( -13.593 -7.848 14.055) 21.069 ======================= Grid point 188 (28/36) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( 15.526 8.964 -3.062) 18.187 1.889 ( 15.526 8.964 3.062) 18.187 2.043 ( 17.291 9.983 -0.278) 19.968 2.043 ( 17.291 9.983 0.278) 19.968 2.790 ( -3.665 -2.116 -3.660) 5.595 2.790 ( -3.665 -2.116 3.660) 5.595 2.934 ( -4.851 -2.800 -0.880) 5.670 2.934 ( -4.851 -2.800 0.880) 5.670 3.108 ( -0.448 -0.258 -3.125) 3.167 3.108 ( -0.448 -0.258 3.125) 3.167 3.208 ( -12.287 -7.094 -1.657) 14.284 3.208 ( -12.287 -7.094 1.657) 14.284 3.273 ( -7.927 -4.576 -2.943) 9.614 3.273 ( -7.927 -4.576 2.943) 9.614 3.577 ( 11.195 6.464 -2.769) 13.220 3.577 ( 11.195 6.464 2.769) 13.220 3.732 ( -6.637 -3.832 -2.745) 8.141 3.732 ( -6.637 -3.832 2.745) 8.141 3.824 ( 1.149 0.663 -5.875) 6.023 3.824 ( 1.149 0.663 5.875) 6.023 4.093 ( 17.560 10.138 -7.353) 21.568 4.093 ( 17.560 10.138 7.353) 21.568 4.402 ( -2.660 -1.536 -3.549) 4.694 4.402 ( -2.660 -1.536 3.549) 4.694 4.530 ( 2.414 1.394 -0.603) 2.852 4.530 ( 2.414 1.394 0.603) 2.852 5.557 ( -5.606 -3.236 -0.856) 6.529 5.557 ( -5.606 -3.236 0.856) 6.529 5.630 ( -4.808 -2.776 -1.590) 5.774 5.630 ( -4.808 -2.776 1.590) 5.774 5.905 ( -0.009 -0.005 -8.431) 8.431 5.905 ( -0.009 -0.005 8.431) 8.431 6.050 ( -4.236 -2.446 -0.947) 4.982 6.050 ( -4.236 -2.446 0.947) 4.982 6.442 ( 3.642 2.103 -0.743) 4.270 6.442 ( 3.642 2.103 0.743) 4.270 7.802 ( 8.556 4.940 -3.270) 10.407 7.802 ( 8.556 4.940 3.270) 10.407 7.893 ( 7.613 4.395 -1.292) 8.885 7.893 ( 7.613 4.395 1.292) 8.885 8.366 ( 1.180 0.681 -7.072) 7.202 8.366 ( 1.180 0.681 7.072) 7.202 8.629 ( 1.427 0.824 -15.652) 15.738 8.629 ( 1.427 0.824 15.652) 15.738 9.239 ( -7.965 -4.599 -5.543) 10.739 9.239 ( -7.965 -4.599 5.543) 10.739 9.515 ( -4.443 -2.565 -3.681) 6.314 9.515 ( -4.443 -2.565 3.681) 6.314 9.866 ( -6.100 -3.522 -20.103) 21.301 9.866 ( -6.100 -3.522 20.103) 21.301 9.990 ( -3.823 -2.207 -21.161) 21.617 9.990 ( -3.823 -2.207 21.161) 21.617 10.453 ( -2.677 -1.546 -1.219) 3.323 10.453 ( -2.677 -1.546 1.219) 3.323 10.572 ( -3.321 -1.917 -2.367) 4.506 10.572 ( -3.321 -1.917 2.367) 4.506 10.838 ( -4.688 -2.707 -5.469) 7.695 10.838 ( -4.688 -2.707 5.469) 7.695 11.166 ( -1.604 -0.926 -2.532) 3.136 11.166 ( -1.604 -0.926 2.532) 3.136 12.292 ( 3.548 2.049 -4.864) 6.359 12.292 ( 3.548 2.049 4.864) 6.359 12.652 ( -3.503 -2.023 -17.004) 17.478 12.652 ( -3.503 -2.023 17.004) 17.478 12.715 ( 3.015 1.741 -10.229) 10.806 12.715 ( 3.015 1.741 10.229) 10.806 13.742 ( 9.578 5.530 -4.770) 12.044 13.742 ( 9.578 5.530 4.770) 12.044 14.109 ( 0.192 0.111 -7.341) 7.344 14.109 ( 0.192 0.111 7.341) 7.344 14.524 ( 1.673 0.966 -1.339) 2.350 14.524 ( 1.673 0.966 1.339) 2.350 14.850 ( -7.148 -4.127 -13.520) 15.841 14.850 ( -7.148 -4.127 13.520) 15.841 14.972 ( -3.265 -1.885 -5.215) 6.435 14.972 ( -3.265 -1.885 5.215) 6.435 15.150 ( -3.122 -1.802 -1.417) 3.873 15.150 ( -3.122 -1.802 1.417) 3.873 16.478 ( 4.436 2.561 -0.522) 5.149 16.478 ( 4.436 2.561 0.522) 5.149 16.665 ( 8.503 4.909 -7.681) 12.466 16.665 ( 8.503 4.909 7.681) 12.466 17.353 ( -5.901 -3.407 -3.794) 7.798 17.353 ( -5.901 -3.407 3.794) 7.798 17.576 ( 2.769 1.599 -0.362) 3.218 17.576 ( 2.769 1.599 0.362) 3.218 17.944 ( -3.714 -2.144 -11.123) 11.921 17.944 ( -3.714 -2.144 11.123) 11.921 18.042 ( -4.732 -2.732 -6.910) 8.810 18.042 ( -4.732 -2.732 6.910) 8.810 ======================= Grid point 190 (29/36) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.257 ( 14.832 8.564 -4.940) 17.825 2.257 ( 14.832 8.564 4.940) 17.825 2.425 ( 14.343 8.281 -2.108) 16.696 2.425 ( 14.343 8.281 2.108) 16.696 2.600 ( -10.323 -5.960 -5.111) 12.969 2.600 ( -10.323 -5.960 5.111) 12.969 2.776 ( -10.000 -5.774 -1.349) 11.626 2.776 ( -10.000 -5.774 1.349) 11.626 2.869 ( -8.908 -5.143 -0.584) 10.303 2.869 ( -8.908 -5.143 0.584) 10.303 3.092 ( -1.210 -0.699 -0.617) 1.527 3.092 ( -1.210 -0.699 0.617) 1.527 3.317 ( 6.287 3.630 -0.985) 7.327 3.317 ( 6.287 3.630 0.985) 7.327 3.507 ( -6.943 -4.008 -0.703) 8.048 3.507 ( -6.943 -4.008 0.703) 8.048 3.618 ( -4.448 -2.568 -1.188) 5.272 3.618 ( -4.448 -2.568 1.188) 5.272 4.046 ( 12.290 7.095 -4.713) 14.953 4.046 ( 12.290 7.095 4.713) 14.953 4.257 ( -4.738 -2.735 -4.940) 7.371 4.257 ( -4.738 -2.735 4.940) 7.371 4.431 ( 1.687 0.974 -4.743) 5.127 4.431 ( 1.687 0.974 4.743) 5.127 4.815 ( 20.969 12.107 -6.915) 25.182 4.815 ( 20.969 12.107 6.915) 25.182 5.283 ( -16.703 -9.643 -7.295) 20.620 5.283 ( -16.703 -9.643 7.295) 20.620 5.591 ( 0.226 0.131 -1.467) 1.490 5.591 ( 0.226 0.131 1.467) 1.490 5.842 ( -3.526 -2.036 -5.132) 6.551 5.842 ( -3.526 -2.036 5.132) 6.551 6.000 ( -0.244 -0.141 -5.864) 5.871 6.000 ( -0.244 -0.141 5.864) 5.871 6.506 ( 1.440 0.832 -0.481) 1.731 6.506 ( 1.440 0.832 0.481) 1.731 8.004 ( 6.722 3.881 -3.642) 8.574 8.004 ( 6.722 3.881 3.642) 8.574 8.061 ( 6.195 3.577 -8.154) 10.847 8.061 ( 6.195 3.577 8.154) 10.847 8.287 ( -6.420 -3.706 -13.705) 15.581 8.287 ( -6.420 -3.706 13.705) 15.581 8.685 ( 2.147 1.239 -3.770) 4.512 8.685 ( 2.147 1.239 3.770) 4.512 9.097 ( -3.311 -1.912 -8.177) 9.027 9.097 ( -3.311 -1.912 8.177) 9.027 9.409 ( -3.409 -1.968 -4.564) 6.027 9.409 ( -3.409 -1.968 4.564) 6.027 9.774 ( -1.596 -0.921 -18.296) 18.389 9.774 ( -1.596 -0.921 18.296) 18.389 9.929 ( -1.386 -0.800 -23.528) 23.582 9.929 ( -1.386 -0.800 23.528) 23.582 10.408 ( -0.950 -0.548 -0.135) 1.105 10.408 ( -0.950 -0.548 0.135) 1.105 10.496 ( -2.193 -1.266 -5.149) 5.738 10.496 ( -2.193 -1.266 5.149) 5.738 10.769 ( -1.397 -0.806 -4.557) 4.834 10.769 ( -1.397 -0.806 4.557) 4.834 11.140 ( -0.580 -0.335 -3.114) 3.185 11.140 ( -0.580 -0.335 3.114) 3.185 12.361 ( 1.991 1.149 -6.084) 6.504 12.361 ( 1.991 1.149 6.084) 6.504 12.555 ( -2.797 -1.615 -13.473) 13.855 12.555 ( -2.797 -1.615 13.473) 13.855 12.804 ( 2.436 1.407 -14.389) 14.662 12.804 ( 2.436 1.407 14.389) 14.662 13.906 ( 3.553 2.051 -0.476) 4.130 13.906 ( 3.553 2.051 0.476) 4.130 14.125 ( 0.842 0.486 -9.521) 9.570 14.125 ( 0.842 0.486 9.521) 9.570 14.549 ( 0.307 0.177 -1.714) 1.750 14.549 ( 0.307 0.177 1.714) 1.750 14.739 ( -1.792 -1.034 -18.053) 18.172 14.739 ( -1.792 -1.034 18.053) 18.172 14.880 ( -3.281 -1.894 -3.142) 4.922 14.880 ( -3.281 -1.894 3.142) 4.922 15.094 ( -1.317 -0.760 -2.781) 3.169 15.094 ( -1.317 -0.760 2.781) 3.169 16.550 ( 1.524 0.880 -1.280) 2.176 16.550 ( 1.524 0.880 1.280) 2.176 16.897 ( 10.744 6.203 -10.798) 16.447 16.897 ( 10.744 6.203 10.798) 16.447 17.153 ( -10.329 -5.964 -9.677) 15.359 17.153 ( -10.329 -5.964 9.677) 15.359 17.626 ( 1.201 0.693 -1.700) 2.194 17.626 ( 1.201 0.693 1.700) 2.194 17.879 ( -0.925 -0.534 -5.680) 5.780 17.879 ( -0.925 -0.534 5.680) 5.780 17.980 ( -1.531 -0.884 -5.018) 5.321 17.980 ( -1.531 -0.884 5.018) 5.321 ======================= Grid point 202 (30/36) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( 7.729 13.388 -19.146) 24.608 1.475 ( 7.729 13.388 19.146) 24.608 1.508 ( 8.403 14.554 -22.761) 28.293 1.508 ( 8.403 14.554 22.761) 28.293 2.745 ( 1.565 2.711 -6.093) 6.851 2.745 ( 1.565 2.711 6.093) 6.851 2.822 ( 9.649 16.713 -20.235) 27.962 2.822 ( 9.649 16.713 20.235) 27.962 3.043 ( 0.382 0.661 -3.471) 3.554 3.043 ( 0.382 0.661 3.471) 3.554 3.194 ( 10.845 18.784 -9.187) 23.555 3.194 ( 10.845 18.784 9.187) 23.555 3.338 ( 1.285 2.226 -3.552) 4.385 3.338 ( 1.285 2.226 3.552) 4.385 3.651 ( -7.693 -13.325 -2.642) 15.611 3.651 ( -7.693 -13.325 2.642) 15.611 3.680 ( -6.658 -11.531 -3.349) 13.730 3.680 ( -6.658 -11.531 3.349) 13.730 4.027 ( -3.141 -5.440 -4.237) 7.577 4.027 ( -3.141 -5.440 4.237) 7.577 4.032 ( -3.687 -6.386 -1.413) 7.509 4.032 ( -3.687 -6.386 1.413) 7.509 4.550 ( -3.676 -6.367 -10.286) 12.644 4.550 ( -3.676 -6.367 10.286) 12.644 4.574 ( -2.547 -4.411 -11.032) 12.152 4.574 ( -2.547 -4.411 11.032) 12.152 5.672 ( -1.930 -3.342 -11.394) 12.030 5.672 ( -1.930 -3.342 11.394) 12.030 5.750 ( -0.328 -0.567 -7.946) 7.973 5.750 ( -0.328 -0.567 7.946) 7.973 5.849 ( 1.121 1.942 -8.809) 9.090 5.849 ( 1.121 1.942 8.809) 9.090 6.113 ( 1.946 3.371 -3.178) 5.025 6.113 ( 1.946 3.371 3.178) 5.025 6.353 ( -0.834 -1.444 -0.769) 1.836 6.353 ( -0.834 -1.444 0.769) 1.836 7.589 ( 3.077 5.329 -13.915) 15.214 7.589 ( 3.077 5.329 13.915) 15.214 7.714 ( 2.015 3.491 -8.720) 9.606 7.714 ( 2.015 3.491 8.720) 9.606 8.243 ( 3.301 5.717 -1.125) 6.697 8.243 ( 3.301 5.717 1.125) 6.697 8.535 ( 3.725 6.452 -21.263) 22.530 8.535 ( 3.725 6.452 21.263) 22.530 9.488 ( -4.288 -7.427 -1.509) 8.708 9.488 ( -4.288 -7.427 1.509) 8.708 9.610 ( -1.427 -2.472 -4.316) 5.174 9.610 ( -1.427 -2.472 4.316) 5.174 10.073 ( -2.923 -5.063 -22.646) 23.389 10.073 ( -2.923 -5.063 22.646) 23.389 10.134 ( -3.498 -6.059 -19.578) 20.790 10.134 ( -3.498 -6.059 19.578) 20.790 10.543 ( -2.147 -3.718 -4.641) 6.322 10.543 ( -2.147 -3.718 4.641) 6.322 10.632 ( -0.455 -0.789 -7.870) 7.923 10.632 ( -0.455 -0.789 7.870) 7.923 11.047 ( -3.781 -6.549 -3.097) 8.171 11.047 ( -3.781 -6.549 3.097) 8.171 11.218 ( -1.279 -2.215 -1.577) 3.005 11.218 ( -1.279 -2.215 1.577) 3.005 12.181 ( 2.213 3.833 -4.596) 6.381 12.181 ( 2.213 3.833 4.596) 6.381 12.555 ( 1.400 2.424 -9.463) 9.868 12.555 ( 1.400 2.424 9.463) 9.868 12.786 ( 1.322 2.289 -9.251) 9.621 12.786 ( 1.322 2.289 9.251) 9.621 13.526 ( -0.243 -0.421 -2.639) 2.683 13.526 ( -0.243 -0.421 2.639) 2.683 14.118 ( -1.505 -2.607 -3.122) 4.337 14.118 ( -1.505 -2.607 3.122) 4.337 14.470 ( 2.353 4.075 -1.195) 4.855 14.470 ( 2.353 4.075 1.195) 4.855 14.915 ( 4.013 6.951 -11.388) 13.932 14.915 ( 4.013 6.951 11.388) 13.932 15.116 ( -4.563 -7.904 -3.477) 9.767 15.116 ( -4.563 -7.904 3.477) 9.767 15.247 ( -1.902 -3.294 -1.615) 4.133 15.247 ( -1.902 -3.294 1.615) 4.133 16.349 ( 1.408 2.439 -3.709) 4.658 16.349 ( 1.408 2.439 3.709) 4.658 16.466 ( 2.940 5.092 -3.684) 6.938 16.466 ( 2.940 5.092 3.684) 6.938 17.438 ( -0.399 -0.690 -1.552) 1.745 17.438 ( -0.399 -0.690 1.552) 1.745 17.495 ( 1.307 2.263 -1.248) 2.897 17.495 ( 1.307 2.263 1.248) 2.897 17.941 ( 1.726 2.989 -5.073) 6.136 17.941 ( 1.726 2.989 5.073) 6.136 18.365 ( -8.143 -14.104 -13.014) 20.847 18.365 ( -8.143 -14.104 13.014) 20.847 ======================= Grid point 204 (31/36) ======================= q-point: ( 0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( 10.228 13.217 -8.966) 18.965 1.771 ( 10.228 13.217 8.966) 18.965 1.862 ( 14.518 12.628 -11.801) 22.572 1.862 ( 14.518 12.628 11.801) 22.572 2.794 ( 1.080 0.075 -4.294) 4.428 2.794 ( 1.080 0.075 4.294) 4.428 2.985 ( -3.479 -1.559 -0.463) 3.840 2.985 ( -3.479 -1.559 0.463) 3.840 3.074 ( 2.524 0.105 -1.939) 3.185 3.074 ( 2.524 0.105 1.939) 3.185 3.317 ( -10.304 -10.764 -2.302) 15.078 3.317 ( -10.304 -10.764 2.302) 15.078 3.345 ( -8.177 -12.107 -3.077) 14.931 3.345 ( -8.177 -12.107 3.077) 14.931 3.467 ( 9.961 11.642 -5.677) 16.340 3.467 ( 9.961 11.642 5.677) 16.340 3.743 ( 7.730 9.412 -12.173) 17.219 3.743 ( 7.730 9.412 12.173) 17.219 3.853 ( -7.100 -5.371 -4.208) 9.847 3.853 ( -7.100 -5.371 4.208) 9.847 3.975 ( 6.226 4.813 -3.803) 8.740 3.975 ( 6.226 4.813 3.803) 8.740 4.439 ( -3.087 -2.632 -12.559) 13.198 4.439 ( -3.087 -2.632 12.559) 13.198 4.529 ( 0.048 0.907 -11.449) 11.485 4.529 ( 0.048 0.907 11.449) 11.485 5.605 ( -2.516 -1.685 -8.801) 9.307 5.605 ( -2.516 -1.685 8.801) 9.307 5.707 ( -4.372 -1.065 -6.418) 7.838 5.707 ( -4.372 -1.065 6.418) 7.838 5.873 ( 1.372 -1.461 -8.608) 8.838 5.873 ( 1.372 -1.461 8.608) 8.838 6.127 ( -4.067 0.890 -2.755) 4.992 6.127 ( -4.067 0.890 2.755) 4.992 6.361 ( 3.895 -1.988 -1.589) 4.652 6.361 ( 3.895 -1.988 1.589) 4.652 7.735 ( 5.942 7.070 -6.988) 11.581 7.735 ( 5.942 7.070 6.988) 11.581 7.828 ( 5.349 5.779 -2.028) 8.132 7.828 ( 5.349 5.779 2.028) 8.132 8.377 ( 2.889 7.297 -2.004) 8.100 8.377 ( 2.889 7.297 2.004) 8.100 8.596 ( 1.254 -1.442 -21.719) 21.803 8.596 ( 1.254 -1.442 21.719) 21.803 9.307 ( -6.716 -7.817 -3.901) 11.019 9.307 ( -6.716 -7.817 3.901) 11.019 9.536 ( -2.783 -4.771 -3.813) 6.712 9.536 ( -2.783 -4.771 3.813) 6.712 9.945 ( -6.414 -3.828 -21.562) 22.819 9.945 ( -6.414 -3.828 21.562) 22.819 10.004 ( -2.505 -6.378 -19.623) 20.785 10.004 ( -2.505 -6.378 19.623) 20.785 10.470 ( -1.896 -2.776 -5.043) 6.061 10.470 ( -1.896 -2.776 5.043) 6.061 10.598 ( -1.703 -1.885 -10.178) 10.490 10.598 ( -1.703 -1.885 10.178) 10.490 10.922 ( -5.444 -1.772 -4.421) 7.233 10.922 ( -5.444 -1.772 4.421) 7.233 11.160 ( -1.226 -3.991 -2.185) 4.712 11.160 ( -1.226 -3.991 2.185) 4.712 12.272 ( 2.778 4.465 -6.027) 7.999 12.272 ( 2.778 4.465 6.027) 7.999 12.626 ( 3.705 1.712 -11.896) 12.577 12.626 ( 3.705 1.712 11.896) 12.577 12.724 ( -3.990 -4.501 -12.402) 13.784 12.724 ( -3.990 -4.501 12.402) 13.784 13.674 ( 7.457 10.251 -8.159) 15.075 13.674 ( 7.457 10.251 8.159) 15.075 14.083 ( 0.540 -2.206 -5.476) 5.928 14.083 ( 0.540 -2.206 5.476) 5.928 14.539 ( 0.683 4.118 -0.893) 4.269 14.539 ( 0.683 4.118 0.893) 4.269 14.895 ( -5.020 -7.691 -11.393) 14.634 14.895 ( -5.020 -7.691 11.393) 14.634 15.006 ( -2.144 -1.308 -5.231) 5.803 15.006 ( -2.144 -1.308 5.231) 5.803 15.167 ( -2.460 -3.985 -1.613) 4.953 15.167 ( -2.460 -3.985 1.613) 4.953 16.441 ( 4.026 4.935 -4.544) 7.824 16.441 ( 4.026 4.935 4.544) 7.824 16.592 ( 5.238 5.407 -6.281) 9.804 16.592 ( 5.238 5.407 6.281) 9.804 17.393 ( -3.025 -3.535 -2.384) 5.228 17.393 ( -3.025 -3.535 2.384) 5.228 17.553 ( 2.265 2.698 -1.063) 3.680 17.553 ( 2.265 2.698 1.063) 3.680 17.954 ( -1.228 -2.682 -8.157) 8.674 17.954 ( -1.228 -2.682 8.157) 8.674 18.112 ( -6.489 -6.075 -9.466) 12.985 18.112 ( -6.489 -6.075 9.466) 12.985 ======================= Grid point 206 (32/36) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.103 ( 13.078 10.783 -6.012) 17.985 2.103 ( 13.078 10.783 6.012) 17.985 2.242 ( 14.745 9.567 -7.508) 19.113 2.242 ( 14.745 9.567 7.508) 19.113 2.715 ( -8.042 -4.767 -4.270) 10.277 2.715 ( -8.042 -4.767 4.270) 10.277 2.840 ( -5.632 -6.968 -2.899) 9.417 2.840 ( -5.632 -6.968 2.899) 9.417 2.956 ( -8.813 -11.505 -4.091) 15.058 2.956 ( -8.813 -11.505 4.091) 15.059 3.098 ( -3.605 -4.640 -3.104) 6.645 3.098 ( -3.605 -4.640 3.104) 6.645 3.238 ( 4.738 1.050 -1.276) 5.018 3.238 ( 4.738 1.050 1.276) 5.018 3.565 ( -4.980 -5.874 -3.321) 8.386 3.565 ( -4.980 -5.874 3.321) 8.386 3.654 ( -5.455 -6.702 -2.869) 9.106 3.654 ( -5.455 -6.702 2.869) 9.106 3.938 ( 10.902 12.061 -0.983) 16.288 3.938 ( 10.902 12.061 0.983) 16.288 4.310 ( 1.342 5.859 -4.535) 7.530 4.310 ( 1.342 5.859 4.535) 7.530 4.410 ( 2.690 2.902 -6.163) 7.324 4.410 ( 2.690 2.902 6.163) 7.324 4.663 ( 12.022 14.425 -4.510) 19.312 4.663 ( 12.022 14.425 4.510) 19.312 5.495 ( -12.231 -2.251 -6.535) 14.049 5.495 ( -12.231 -2.251 6.535) 14.049 5.611 ( -2.030 0.772 -4.217) 4.743 5.611 ( -2.030 0.772 4.217) 4.743 5.857 ( -0.748 -4.265 -8.099) 9.184 5.857 ( -0.748 -4.265 8.099) 9.184 6.025 ( -4.775 -0.913 -2.878) 5.649 6.025 ( -4.775 -0.913 2.878) 5.649 6.420 ( 5.468 -4.453 -1.495) 7.208 6.420 ( 5.468 -4.453 1.495) 7.208 7.928 ( 7.138 6.835 -1.480) 9.993 7.928 ( 7.138 6.835 1.480) 9.993 8.000 ( 6.268 6.121 -6.430) 10.868 8.000 ( 6.268 6.121 6.430) 10.868 8.393 ( -6.912 0.816 -13.928) 15.570 8.393 ( -6.912 0.816 13.928) 15.570 8.647 ( 4.950 2.205 -6.714) 8.628 8.647 ( 4.950 2.205 6.714) 8.628 9.121 ( -4.762 -6.771 -5.817) 10.118 9.121 ( -4.762 -6.771 5.817) 10.118 9.419 ( -3.155 -6.772 -3.468) 8.237 9.419 ( -3.155 -6.772 3.468) 8.237 9.813 ( -4.083 -1.579 -19.063) 19.559 9.813 ( -4.083 -1.579 19.063) 19.559 9.924 ( -0.771 -3.870 -22.786) 23.126 9.924 ( -0.771 -3.870 22.786) 23.126 10.431 ( -1.076 0.604 -3.725) 3.924 10.431 ( -1.076 0.604 3.725) 3.924 10.539 ( -2.875 -1.053 -10.435) 10.875 10.539 ( -2.875 -1.053 10.435) 10.875 10.820 ( -4.935 0.298 -3.500) 6.058 10.820 ( -4.935 0.298 3.500) 6.058 11.109 ( 0.808 -4.872 -2.949) 5.752 11.109 ( 0.808 -4.872 2.949) 5.752 12.357 ( 1.635 4.228 -6.156) 7.645 12.357 ( 1.635 4.228 6.156) 7.645 12.592 ( -3.867 -2.998 -13.443) 14.306 12.592 ( -3.867 -2.998 13.443) 14.306 12.732 ( 5.057 -0.932 -11.673) 12.755 12.732 ( 5.057 -0.932 11.673) 12.755 13.888 ( 4.163 7.957 -6.296) 10.968 13.888 ( 4.163 7.957 6.296) 10.968 14.097 ( 2.625 -0.499 -8.369) 8.785 14.097 ( 2.625 -0.499 8.369) 8.785 14.570 ( -1.655 2.453 -0.759) 3.055 14.570 ( -1.655 2.453 0.759) 3.055 14.748 ( -2.012 -4.937 -13.560) 14.570 14.748 ( -2.012 -4.937 13.560) 14.570 14.922 ( -4.156 -3.144 -4.925) 7.170 14.922 ( -4.156 -3.144 4.925) 7.170 15.092 ( -1.211 -3.595 -1.865) 4.227 15.092 ( -1.211 -3.595 1.865) 4.227 16.550 ( 1.808 4.572 -4.290) 6.525 16.550 ( 1.808 4.572 4.290) 6.525 16.771 ( 9.113 4.927 -9.957) 14.369 16.771 ( 9.113 4.927 9.957) 14.369 17.241 ( -7.435 -7.585 -8.328) 13.497 17.241 ( -7.435 -7.585 8.328) 13.497 17.620 ( 1.662 2.759 -0.990) 3.369 17.620 ( 1.662 2.759 0.990) 3.369 17.882 ( -1.268 -2.751 -8.059) 8.610 17.882 ( -1.268 -2.751 8.059) 8.610 18.011 ( -2.831 -1.178 -4.191) 5.193 18.011 ( -2.831 -1.178 4.191) 5.193 ======================= Grid point 208 (33/36) ======================= q-point: ( 0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.391 ( 0.069 -0.120 -6.907) 6.908 2.391 ( 0.069 -0.120 6.907) 6.908 2.495 ( -0.228 0.395 -5.062) 5.082 2.495 ( -0.228 0.395 5.062) 5.082 2.525 ( 1.435 -2.486 -5.788) 6.461 2.525 ( 1.435 -2.486 5.788) 6.461 2.658 ( 0.357 -0.618 -5.220) 5.268 2.658 ( 0.357 -0.618 5.220) 5.268 2.796 ( 1.186 -2.053 -6.299) 6.731 2.796 ( 1.186 -2.053 6.299) 6.731 3.050 ( 1.900 -3.290 -1.268) 4.005 3.050 ( 1.900 -3.290 1.268) 4.005 3.358 ( 0.747 -1.295 -1.653) 2.229 3.358 ( 0.747 -1.295 1.653) 2.229 3.426 ( 1.128 -1.954 -4.159) 4.732 3.426 ( 1.128 -1.954 4.159) 4.732 3.552 ( 1.914 -3.315 -2.624) 4.641 3.552 ( 1.914 -3.315 2.624) 4.641 4.202 ( -2.137 3.701 -12.970) 13.656 4.202 ( -2.137 3.701 12.970) 13.656 4.223 ( -1.891 3.276 -6.440) 7.469 4.223 ( -1.891 3.276 6.440) 7.469 4.451 ( -0.517 0.896 -9.901) 9.955 4.451 ( -0.517 0.896 9.901) 9.955 5.127 ( -3.315 5.743 -8.426) 10.722 5.127 ( -3.315 5.743 8.426) 10.722 5.136 ( -3.871 6.704 -7.068) 10.483 5.136 ( -3.871 6.704 7.068) 10.483 5.621 ( -1.546 2.677 -2.257) 3.827 5.621 ( -1.546 2.677 2.257) 3.827 5.796 ( 1.429 -2.476 -7.395) 7.928 5.796 ( 1.429 -2.476 7.395) 7.928 5.985 ( 0.691 -1.197 -5.192) 5.373 5.985 ( 0.691 -1.197 5.192) 5.373 6.447 ( 3.677 -6.368 -1.332) 7.473 6.447 ( 3.677 -6.368 1.332) 7.473 8.050 ( -0.449 0.778 -4.777) 4.861 8.050 ( -0.449 0.778 4.777) 4.861 8.140 ( -1.256 2.175 -11.157) 11.436 8.140 ( -1.256 2.175 11.157) 11.436 8.262 ( -1.517 2.628 -14.017) 14.341 8.262 ( -1.517 2.628 14.017) 14.341 8.721 ( -1.374 2.380 -1.854) 3.315 8.721 ( -1.374 2.380 1.854) 3.315 9.039 ( 2.001 -3.466 -7.561) 8.555 9.039 ( 2.001 -3.466 7.561) 8.555 9.339 ( 2.668 -4.621 -3.782) 6.540 9.339 ( 2.668 -4.621 3.782) 6.540 9.773 ( -0.365 0.633 -18.761) 18.776 9.773 ( -0.365 0.633 18.761) 18.776 9.896 ( 1.229 -2.129 -23.670) 23.797 9.896 ( 1.229 -2.129 23.670) 23.797 10.433 ( -1.682 2.913 -1.767) 3.799 10.433 ( -1.682 2.913 1.767) 3.799 10.499 ( -0.750 1.299 -10.127) 10.238 10.499 ( -0.750 1.299 10.127) 10.238 10.773 ( -0.725 1.256 -2.417) 2.819 10.773 ( -0.725 1.256 2.417) 2.819 11.091 ( 2.523 -4.370 -3.342) 6.053 11.091 ( 2.523 -4.370 3.342) 6.053 12.402 ( -1.546 2.678 -6.329) 7.044 12.402 ( -1.546 2.678 6.329) 7.044 12.532 ( 0.257 -0.445 -13.255) 13.265 12.532 ( 0.257 -0.445 13.255) 13.265 12.777 ( 2.213 -3.834 -12.462) 13.225 12.777 ( 2.213 -3.834 12.462) 13.225 13.961 ( -1.796 3.111 -4.762) 5.965 13.961 ( -1.796 3.111 4.762) 5.965 14.133 ( -0.066 0.115 -10.161) 10.162 14.133 ( -0.066 0.115 10.161) 10.162 14.549 ( 0.004 -0.007 -3.574) 3.574 14.549 ( 0.004 -0.007 3.574) 3.574 14.730 ( 0.055 -0.096 -15.322) 15.322 14.730 ( 0.055 -0.096 15.322) 15.322 14.848 ( 0.610 -1.056 -2.443) 2.730 14.848 ( 0.610 -1.056 2.443) 2.730 15.062 ( 1.290 -2.234 -2.283) 3.445 15.062 ( 1.290 -2.234 2.283) 3.445 16.589 ( -1.700 2.944 -4.351) 5.522 16.589 ( -1.700 2.944 4.351) 5.522 17.002 ( 0.826 -1.431 -11.575) 11.692 17.002 ( 0.826 -1.431 11.575) 11.692 17.008 ( 1.445 -2.502 -11.268) 11.632 17.008 ( 1.445 -2.502 11.268) 11.632 17.651 ( -1.008 1.746 -1.849) 2.735 17.651 ( -1.008 1.746 1.849) 2.735 17.864 ( 0.571 -0.989 -3.767) 3.937 17.864 ( 0.571 -0.989 3.767) 3.937 17.973 ( -0.107 0.186 -5.666) 5.670 17.973 ( -0.107 0.186 5.666) 5.670 ======================= Grid point 224 (34/36) ======================= q-point: ( 0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.037 ( 7.225 12.514 -12.493) 19.102 2.037 ( 7.225 12.514 12.493) 19.102 2.153 ( 8.808 15.256 -14.874) 23.056 2.153 ( 8.808 15.256 14.874) 23.056 2.761 ( -2.565 -4.443 -3.428) 6.170 2.761 ( -2.565 -4.443 3.428) 6.170 2.861 ( -5.319 -9.212 -2.831) 11.008 2.861 ( -5.319 -9.212 2.831) 11.008 2.957 ( -6.438 -11.151 -3.974) 13.476 2.957 ( -6.438 -11.151 3.974) 13.476 3.124 ( -5.317 -9.209 -4.277) 11.461 3.124 ( -5.317 -9.209 4.277) 11.461 3.191 ( 1.070 1.854 -1.735) 2.756 3.191 ( 1.070 1.854 1.735) 2.756 3.574 ( -3.006 -5.206 -4.871) 7.737 3.574 ( -3.006 -5.206 4.871) 7.737 3.673 ( -5.793 -10.034 -4.485) 12.424 3.673 ( -5.793 -10.034 4.485) 12.424 3.903 ( 8.574 14.850 -1.262) 17.194 3.903 ( 8.574 14.850 1.262) 17.194 4.322 ( 8.639 14.964 -10.141) 20.035 4.322 ( 8.639 14.964 10.141) 20.035 4.404 ( -0.560 -0.971 -17.912) 17.947 4.404 ( -0.560 -0.971 17.912) 17.947 4.639 ( 7.744 13.413 -7.108) 17.041 4.639 ( 7.744 13.413 7.108) 17.041 5.588 ( 0.048 0.084 -7.126) 7.127 5.588 ( 0.048 0.084 7.126) 7.127 5.670 ( -2.067 -3.580 -8.988) 9.893 5.670 ( -2.067 -3.580 8.988) 9.893 5.814 ( -2.107 -3.650 -7.550) 8.647 5.814 ( -2.107 -3.650 7.550) 8.647 6.113 ( -2.206 -3.820 -3.071) 5.375 6.113 ( -2.206 -3.820 3.071) 5.375 6.298 ( -1.571 -2.721 -2.703) 4.145 6.298 ( -1.571 -2.721 2.703) 4.145 7.900 ( 4.919 8.519 -1.878) 10.015 7.900 ( 4.919 8.519 1.878) 10.015 7.974 ( 4.730 8.193 -6.833) 11.670 7.974 ( 4.730 8.193 6.833) 11.670 8.513 ( -3.142 -5.442 -20.993) 21.913 8.513 ( -3.142 -5.442 20.993) 21.913 8.562 ( 5.457 9.452 -1.927) 11.083 8.562 ( 5.457 9.452 1.927) 11.083 9.130 ( -5.093 -8.822 -4.010) 10.947 9.130 ( -5.093 -8.822 4.010) 10.947 9.407 ( -4.437 -7.685 -3.437) 9.516 9.407 ( -4.437 -7.685 3.437) 9.516 9.866 ( -2.630 -4.556 -17.926) 18.682 9.866 ( -2.630 -4.556 17.926) 18.682 9.888 ( -1.892 -3.277 -24.286) 24.579 9.888 ( -1.892 -3.277 24.286) 24.579 10.447 ( 0.545 0.944 -5.605) 5.709 10.447 ( 0.545 0.944 5.605) 5.709 10.557 ( -1.117 -1.934 -14.154) 14.329 10.557 ( -1.117 -1.934 14.154) 14.329 10.898 ( -0.810 -1.403 -3.857) 4.183 10.898 ( -0.810 -1.403 3.857) 4.183 11.051 ( -3.443 -5.963 -2.454) 7.310 11.051 ( -3.443 -5.963 2.454) 7.310 12.372 ( 2.798 4.846 -7.401) 9.278 12.372 ( 2.798 4.846 7.401) 9.278 12.624 ( -2.602 -4.506 -11.494) 12.617 12.624 ( -2.602 -4.506 11.494) 12.617 12.658 ( 0.640 1.109 -10.289) 10.368 12.658 ( 0.640 1.109 10.289) 10.368 13.901 ( 6.106 10.577 -10.673) 16.219 13.901 ( 6.106 10.577 10.673) 16.219 14.056 ( -0.035 -0.061 -6.555) 6.555 14.056 ( -0.035 -0.061 6.555) 6.555 14.620 ( 2.020 3.498 -0.309) 4.051 14.620 ( 2.020 3.498 0.309) 4.051 14.723 ( -4.684 -8.112 -11.824) 15.085 14.723 ( -4.684 -8.112 11.824) 15.085 14.947 ( -2.542 -4.403 -6.088) 7.932 14.947 ( -2.542 -4.403 6.088) 7.932 15.080 ( -2.325 -4.028 -2.044) 5.080 15.080 ( -2.325 -4.028 2.044) 5.080 16.564 ( 3.752 6.499 -7.121) 10.345 16.564 ( 3.752 6.499 7.121) 10.345 16.706 ( 3.323 5.755 -9.131) 11.293 16.706 ( 3.323 5.755 9.131) 11.293 17.267 ( -5.064 -8.771 -8.082) 12.957 17.267 ( -5.064 -8.771 8.082) 12.957 17.620 ( 2.143 3.711 -0.859) 4.371 17.620 ( 2.143 3.711 0.859) 4.371 17.876 ( -1.870 -3.238 -8.640) 9.415 17.876 ( -1.870 -3.238 8.640) 9.415 18.034 ( -1.611 -2.790 -3.701) 4.907 18.034 ( -1.611 -2.790 3.701) 4.907 ======================= Grid point 226 (35/36) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.287 ( 9.327 6.747 -8.926) 14.567 2.287 ( 9.327 6.747 8.926) 14.567 2.432 ( 6.981 7.557 -10.774) 14.897 2.432 ( 6.981 7.557 10.774) 14.897 2.579 ( -7.583 -8.455 -6.508) 13.090 2.579 ( -7.583 -8.455 6.508) 13.090 2.698 ( -3.294 -2.967 -6.988) 8.276 2.698 ( -3.294 -2.967 6.988) 8.276 2.789 ( -4.377 -4.923 -7.218) 9.773 2.789 ( -4.377 -4.923 7.218) 9.773 2.977 ( -0.611 -6.981 -3.307) 7.748 2.977 ( -0.611 -6.981 3.307) 7.748 3.286 ( 5.250 3.341 -3.524) 7.152 3.286 ( 5.250 3.341 3.524) 7.152 3.438 ( -4.622 -5.603 -4.594) 8.594 3.438 ( -4.622 -5.603 4.594) 8.594 3.498 ( -2.100 -7.260 -3.271) 8.235 3.498 ( -2.100 -7.260 3.271) 8.235 4.196 ( 6.951 11.408 -10.647) 17.083 4.196 ( 6.951 11.408 10.647) 17.083 4.358 ( -5.339 1.034 -15.565) 16.488 4.358 ( -5.339 1.034 15.565) 16.488 4.452 ( 1.390 0.171 -14.355) 14.423 4.452 ( 1.390 0.171 14.355) 14.423 5.069 ( 14.102 21.823 -7.583) 27.067 5.069 ( 14.102 21.823 7.583) 27.067 5.468 ( -16.275 -0.591 -8.403) 18.326 5.468 ( -16.275 -0.591 8.403) 18.326 5.654 ( 4.002 1.184 -5.699) 7.064 5.654 ( 4.002 1.184 5.699) 7.064 5.746 ( -1.624 -4.382 -6.256) 7.809 5.746 ( -1.624 -4.382 6.256) 7.809 5.986 ( -4.332 -3.640 -2.731) 6.283 5.986 ( -4.332 -3.640 2.731) 6.283 6.278 ( 4.655 -8.004 -2.689) 9.642 6.278 ( 4.655 -8.004 2.689) 9.642 8.057 ( 3.061 5.636 -5.321) 8.334 8.057 ( 3.061 5.636 5.321) 8.334 8.134 ( 4.441 5.700 -11.020) 13.178 8.134 ( 4.441 5.700 11.020) 13.178 8.365 ( -6.815 -2.800 -17.379) 18.876 8.365 ( -6.815 -2.800 17.379) 18.876 8.760 ( 4.020 8.468 -2.111) 9.609 8.760 ( 4.020 8.468 2.111) 9.609 8.982 ( -1.954 -6.002 -3.831) 7.384 8.982 ( -1.954 -6.002 3.831) 7.384 9.245 ( -1.753 -9.908 -3.001) 10.499 9.245 ( -1.753 -9.908 3.001) 10.499 9.797 ( -1.863 -0.121 -20.210) 20.296 9.797 ( -1.863 -0.121 20.210) 20.296 9.851 ( 0.711 -2.937 -23.219) 23.415 9.851 ( 0.711 -2.937 23.219) 23.415 10.498 ( 0.249 5.493 -3.406) 6.469 10.498 ( 0.249 5.493 3.406) 6.469 10.527 ( -0.923 -0.184 -14.631) 14.661 10.527 ( -0.923 -0.183 14.631) 14.661 10.833 ( -5.053 0.694 -2.040) 5.493 10.833 ( -5.053 0.694 2.040) 5.493 10.972 ( 3.086 -7.932 -3.148) 9.075 10.972 ( 3.086 -7.932 3.148) 9.075 12.457 ( 0.768 5.257 -6.275) 8.222 12.457 ( 0.768 5.257 6.275) 8.222 12.543 ( -2.737 -1.607 -10.737) 11.196 12.543 ( -2.737 -1.607 10.737) 11.196 12.677 ( 3.042 -4.158 -8.646) 10.064 12.677 ( 3.042 -4.158 8.646) 10.064 14.032 ( -1.301 5.418 -8.514) 10.175 14.032 ( -1.301 5.418 8.514) 10.175 14.107 ( 4.047 1.190 -10.271) 11.103 14.107 ( 4.047 1.190 10.271) 11.103 14.574 ( -3.690 -2.061 -11.965) 12.689 14.574 ( -3.690 -2.061 11.965) 12.689 14.706 ( 3.149 1.337 -4.410) 5.581 14.706 ( 3.149 1.337 4.410) 5.581 14.845 ( -2.943 -4.237 -3.848) 6.436 14.845 ( -2.943 -4.237 3.848) 6.436 15.019 ( -0.136 -3.087 -1.611) 3.484 15.019 ( -0.136 -3.087 1.611) 3.484 16.666 ( -0.814 6.600 -7.898) 10.325 16.666 ( -0.814 6.600 7.898) 10.325 16.851 ( 8.637 2.716 -11.556) 14.681 16.851 ( 8.637 2.716 11.556) 14.681 17.059 ( -6.929 -9.464 -11.997) 16.779 17.059 ( -6.929 -9.464 11.997) 16.779 17.690 ( 0.526 4.009 -1.182) 4.212 17.690 ( 0.526 4.009 1.182) 4.212 17.837 ( 0.217 -2.221 -4.047) 4.621 17.837 ( 0.217 -2.221 4.047) 4.621 17.983 ( -1.297 -1.268 -5.620) 5.905 17.983 ( -1.297 -1.268 5.620) 5.905 ======================= Grid point 244 (36/36) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 31 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.363 ( -0.000 -0.000 -7.037) 7.037 2.363 ( -0.000 -0.000 7.037) 7.037 2.483 ( -0.276 -0.478 -8.731) 8.748 2.483 ( 0.276 0.478 -8.731) 8.748 2.483 ( -0.276 -0.478 8.731) 8.748 2.483 ( 0.276 0.478 8.731) 8.748 2.734 ( -0.907 -1.570 -8.381) 8.575 2.734 ( 0.907 1.570 -8.381) 8.575 2.734 ( -0.907 -1.570 8.381) 8.575 2.734 ( 0.907 1.570 8.381) 8.575 2.861 ( -0.000 -0.000 -4.653) 4.653 2.861 ( -0.000 -0.000 4.653) 4.653 3.370 ( 0.000 0.000 -3.392) 3.392 3.370 ( 0.000 0.000 3.392) 3.392 3.374 ( -0.800 -1.385 -5.573) 5.798 3.374 ( 0.800 1.385 -5.573) 5.798 3.374 ( -0.800 -1.385 5.573) 5.798 3.374 ( 0.800 1.385 5.573) 5.798 4.357 ( -1.415 -2.451 -18.750) 18.962 4.357 ( 1.415 2.451 -18.750) 18.962 4.357 ( -1.415 -2.451 18.750) 18.962 4.357 ( 1.415 2.451 18.750) 18.962 4.426 ( -0.000 -0.000 -15.694) 15.694 4.426 ( -0.000 -0.000 15.694) 15.694 5.457 ( -3.943 -6.830 -9.253) 12.158 5.457 ( 3.943 6.830 -9.253) 12.158 5.457 ( -3.943 -6.830 9.253) 12.158 5.457 ( 3.943 6.830 9.253) 12.158 5.480 ( -0.000 -0.000 -11.067) 11.067 5.480 ( -0.000 -0.000 11.067) 11.067 5.848 ( -4.449 -7.705 -3.487) 9.556 5.848 ( -4.449 -7.705 3.487) 9.556 5.848 ( 4.449 7.705 -3.487) 9.556 5.848 ( 4.449 7.705 3.487) 9.556 6.182 ( -0.000 -0.000 -4.374) 4.374 6.182 ( -0.000 -0.000 4.374) 4.374 8.157 ( -1.725 -2.987 -9.350) 9.966 8.157 ( 1.725 2.987 -9.350) 9.966 8.157 ( -1.725 -2.987 9.350) 9.966 8.157 ( 1.725 2.987 9.350) 9.966 8.336 ( -0.000 -0.000 -19.725) 19.725 8.336 ( -0.000 -0.000 19.725) 19.725 8.912 ( -0.168 -0.291 -2.361) 2.385 8.912 ( 0.168 0.291 -2.361) 2.385 8.912 ( -0.168 -0.291 2.361) 2.385 8.912 ( 0.168 0.291 2.361) 2.385 9.080 ( 0.000 0.000 -2.814) 2.814 9.080 ( -0.000 -0.000 2.814) 2.814 9.808 ( -0.639 -1.106 -22.179) 22.215 9.808 ( 0.639 1.106 -22.179) 22.215 9.808 ( -0.639 -1.106 22.179) 22.215 9.808 ( 0.639 1.106 22.179) 22.215 10.524 ( -0.000 -0.000 -16.991) 16.991 10.524 ( -0.000 -0.000 16.991) 16.991 10.592 ( -0.000 -0.000 -3.754) 3.754 10.592 ( -0.000 -0.000 3.754) 3.754 10.848 ( -0.937 -1.623 -3.023) 3.557 10.848 ( 0.937 1.623 -3.023) 3.557 10.848 ( -0.937 -1.623 3.023) 3.557 10.848 ( 0.937 1.623 3.023) 3.557 12.517 ( -0.000 -0.000 -12.748) 12.748 12.517 ( -0.000 -0.000 12.748) 12.748 12.576 ( -2.609 -4.520 -6.445) 8.293 12.576 ( 2.609 4.520 -6.445) 8.293 12.576 ( -2.609 -4.520 6.445) 8.293 12.576 ( 2.609 4.520 6.445) 8.293 14.106 ( -0.940 -1.628 -10.260) 10.431 14.106 ( 0.940 1.628 -10.260) 10.431 14.106 ( -0.940 -1.628 10.260) 10.431 14.106 ( 0.940 1.628 10.260) 10.431 14.547 ( -0.000 -0.000 -18.662) 18.662 14.547 ( -0.000 -0.000 18.662) 18.662 14.761 ( -1.807 -3.129 -2.912) 4.641 14.761 ( 1.807 3.129 -2.912) 4.641 14.761 ( -1.807 -3.129 2.912) 4.641 14.761 ( 1.807 3.129 2.912) 4.641 14.984 ( -0.000 -0.000 -1.804) 1.804 14.984 ( -0.000 -0.000 1.804) 1.804 16.776 ( -0.000 -0.000 -9.220) 9.220 16.776 ( -0.000 -0.000 9.220) 9.220 16.898 ( -2.058 -3.565 -12.758) 13.406 16.898 ( 2.058 3.565 -12.758) 13.406 16.898 ( -2.058 -3.565 12.758) 13.406 16.898 ( 2.058 3.565 12.758) 13.406 17.774 ( -1.935 -3.352 -2.056) 4.383 17.774 ( -1.935 -3.352 2.056) 4.383 17.774 ( 1.935 3.352 -2.056) 4.383 17.774 ( 1.935 3.352 2.056) 4.383 17.970 ( -0.000 -0.000 -6.389) 6.389 17.970 ( -0.000 -0.000 6.389) 6.389 =================== 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 3/29160 10.0 9084.102 9084.102 5642.614 -0.000 -0.000 0.000 3/29160 20.0 1910.426 1910.426 1711.386 -0.000 -0.000 0.000 3/29160 30.0 626.517 626.517 603.028 0.000 -0.000 0.000 3/29160 40.0 307.471 307.471 304.381 0.000 -0.000 0.000 3/29160 50.0 186.232 186.232 186.585 0.000 -0.000 0.000 3/29160 60.0 127.165 127.165 128.050 0.000 -0.000 0.000 3/29160 70.0 93.636 93.636 94.448 0.000 -0.000 0.000 3/29160 80.0 72.632 72.632 73.257 0.000 -0.000 0.000 3/29160 90.0 58.539 58.539 58.985 0.000 -0.000 0.000 3/29160 100.0 48.588 48.588 48.886 0.000 -0.000 0.000 3/29160 110.0 41.275 41.275 41.462 0.000 -0.000 0.000 3/29160 120.0 35.726 35.726 35.830 0.000 -0.000 0.000 3/29160 130.0 31.403 31.403 31.446 0.000 -0.000 0.000 3/29160 140.0 27.960 27.960 27.959 0.000 -0.000 0.000 3/29160 150.0 25.166 25.166 25.132 0.000 -0.000 0.000 3/29160 160.0 22.860 22.860 22.804 0.000 -0.000 0.000 3/29160 170.0 20.930 20.930 20.859 0.000 -0.000 0.000 3/29160 180.0 19.295 19.295 19.213 0.000 -0.000 0.000 3/29160 190.0 17.894 17.894 17.805 0.000 -0.000 0.000 3/29160 200.0 16.682 16.682 16.588 0.000 -0.000 0.000 3/29160 210.0 15.623 15.623 15.528 0.000 -0.000 0.000 3/29160 220.0 14.692 14.692 14.595 0.000 -0.000 0.000 3/29160 230.0 13.867 13.867 13.770 0.000 -0.000 0.000 3/29160 240.0 13.131 13.131 13.035 0.000 -0.000 0.000 3/29160 250.0 12.470 12.470 12.376 0.000 -0.000 0.000 3/29160 260.0 11.874 11.874 11.782 0.000 -0.000 0.000 3/29160 270.0 11.334 11.334 11.243 0.000 -0.000 0.000 3/29160 280.0 10.842 10.842 10.753 0.000 -0.000 0.000 3/29160 290.0 10.392 10.392 10.306 0.000 -0.000 0.000 3/29160 300.0 9.979 9.979 9.895 0.000 -0.000 0.000 3/29160 310.0 9.598 9.598 9.517 0.000 -0.000 0.000 3/29160 320.0 9.247 9.247 9.167 0.000 -0.000 0.000 3/29160 330.0 8.920 8.920 8.843 0.000 -0.000 0.000 3/29160 340.0 8.617 8.617 8.542 0.000 -0.000 0.000 3/29160 350.0 8.335 8.335 8.262 0.000 -0.000 0.000 3/29160 360.0 8.071 8.071 7.999 0.000 -0.000 0.000 3/29160 370.0 7.823 7.823 7.754 0.000 -0.000 0.000 3/29160 380.0 7.591 7.591 7.524 0.000 -0.000 0.000 3/29160 390.0 7.373 7.373 7.307 0.000 -0.000 0.000 3/29160 400.0 7.167 7.167 7.103 0.000 -0.000 0.000 3/29160 410.0 6.972 6.972 6.910 0.000 -0.000 0.000 3/29160 420.0 6.789 6.789 6.728 0.000 -0.000 0.000 3/29160 430.0 6.615 6.615 6.556 0.000 -0.000 0.000 3/29160 440.0 6.450 6.450 6.392 0.000 -0.000 0.000 3/29160 450.0 6.293 6.293 6.237 0.000 -0.000 0.000 3/29160 460.0 6.144 6.144 6.089 0.000 -0.000 0.000 3/29160 470.0 6.002 6.002 5.948 0.000 -0.000 0.000 3/29160 480.0 5.866 5.866 5.814 0.000 -0.000 0.000 3/29160 490.0 5.737 5.737 5.686 0.000 -0.000 0.000 3/29160 500.0 5.613 5.613 5.563 0.000 -0.000 0.000 3/29160 510.0 5.495 5.495 5.446 0.000 -0.000 0.000 3/29160 520.0 5.382 5.382 5.334 0.000 -0.000 0.000 3/29160 530.0 5.273 5.273 5.226 0.000 -0.000 0.000 3/29160 540.0 5.169 5.169 5.123 0.000 -0.000 0.000 3/29160 550.0 5.069 5.069 5.024 0.000 -0.000 0.000 3/29160 560.0 4.973 4.973 4.929 0.000 -0.000 0.000 3/29160 570.0 4.880 4.880 4.837 0.000 -0.000 0.000 3/29160 580.0 4.791 4.791 4.749 0.000 -0.000 0.000 3/29160 590.0 4.706 4.706 4.664 0.000 -0.000 0.000 3/29160 600.0 4.623 4.623 4.582 0.000 -0.000 0.000 3/29160 610.0 4.543 4.543 4.503 0.000 -0.000 0.000 3/29160 620.0 4.466 4.466 4.426 0.000 -0.000 0.000 3/29160 630.0 4.392 4.392 4.353 0.000 -0.000 0.000 3/29160 640.0 4.320 4.320 4.281 0.000 -0.000 0.000 3/29160 650.0 4.250 4.250 4.213 0.000 -0.000 0.000 3/29160 660.0 4.183 4.183 4.146 0.000 -0.000 0.000 3/29160 670.0 4.118 4.118 4.081 0.000 -0.000 0.000 3/29160 680.0 4.055 4.055 4.019 0.000 -0.000 0.000 3/29160 690.0 3.993 3.993 3.958 0.000 -0.000 0.000 3/29160 700.0 3.934 3.934 3.899 0.000 -0.000 0.000 3/29160 710.0 3.877 3.877 3.842 0.000 -0.000 0.000 3/29160 720.0 3.821 3.821 3.787 0.000 -0.000 0.000 3/29160 730.0 3.766 3.766 3.733 0.000 -0.000 0.000 3/29160 740.0 3.714 3.714 3.681 0.000 -0.000 0.000 3/29160 750.0 3.662 3.662 3.630 0.000 -0.000 0.000 3/29160 760.0 3.613 3.613 3.581 0.000 -0.000 0.000 3/29160 770.0 3.564 3.564 3.533 0.000 -0.000 0.000 3/29160 780.0 3.517 3.517 3.486 0.000 -0.000 0.000 3/29160 790.0 3.471 3.471 3.440 0.000 -0.000 0.000 3/29160 800.0 3.426 3.426 3.396 0.000 -0.000 0.000 3/29160 810.0 3.383 3.383 3.353 0.000 -0.000 0.000 3/29160 820.0 3.340 3.340 3.311 0.000 -0.000 0.000 3/29160 830.0 3.299 3.299 3.270 0.000 -0.000 0.000 3/29160 840.0 3.258 3.258 3.230 0.000 -0.000 0.000 3/29160 850.0 3.219 3.219 3.191 0.000 -0.000 0.000 3/29160 860.0 3.181 3.181 3.153 0.000 -0.000 0.000 3/29160 870.0 3.143 3.143 3.115 0.000 -0.000 0.000 3/29160 880.0 3.106 3.106 3.079 0.000 -0.000 0.000 3/29160 890.0 3.071 3.071 3.044 0.000 -0.000 0.000 3/29160 900.0 3.036 3.036 3.009 0.000 -0.000 0.000 3/29160 910.0 3.001 3.001 2.975 0.000 -0.000 0.000 3/29160 920.0 2.968 2.968 2.942 0.000 -0.000 0.000 3/29160 930.0 2.935 2.935 2.910 0.000 -0.000 0.000 3/29160 940.0 2.904 2.904 2.878 0.000 -0.000 0.000 3/29160 950.0 2.872 2.872 2.847 0.000 -0.000 0.000 3/29160 960.0 2.842 2.842 2.817 0.000 -0.000 0.000 3/29160 970.0 2.812 2.812 2.787 0.000 -0.000 0.000 3/29160 980.0 2.783 2.783 2.758 0.000 -0.000 0.000 3/29160 990.0 2.754 2.754 2.730 0.000 -0.000 0.000 3/29160 1000.0 2.726 2.726 2.702 0.000 -0.000 0.000 3/29160 Thermal conductivity related properties were written into "kappa-m994.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 00:51:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|