----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 16:13:33]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.345466000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.743865290000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.225076280000000 Atomic positions (fractional): *1 Ca 0.72057990062840 0.75000000000000 0.00727097772393 40.078 2 Ca 0.27942009937160 0.25000000000000 0.99272902227607 40.078 3 Ca 0.77942009937160 0.25000000000000 0.50727097772393 40.078 4 Ca 0.22057990062840 0.75000000000000 0.49272902227607 40.078 *5 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 6 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 7 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 8 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 *9 Ge 0.09591849358531 0.25000000000000 0.43075888348477 72.640 10 Ge 0.40408150641469 0.75000000000000 0.93075888348477 72.640 11 Ge 0.90408150641469 0.75000000000000 0.56924111651523 72.640 12 Ge 0.59591849358531 0.25000000000000 0.06924111651523 72.640 *13 O 0.54735565418749 0.75000000000000 0.78598842821946 15.999 *14 O 0.33599232716807 0.54217661480189 0.78196828179341 15.999 15 O 0.83599232716807 0.54217661480189 0.71803171820659 15.999 *16 O 0.59276825035772 0.25000000000000 0.73404771571756 15.999 17 O 0.04735565418750 0.75000000000000 0.71401157178054 15.999 18 O 0.16400767283193 0.45782338519811 0.28196828179341 15.999 19 O 0.66400767283193 0.45782338519811 0.21803171820659 15.999 20 O 0.40723174964228 0.75000000000000 0.26595228428244 15.999 21 O 0.33599232716807 0.95782338519811 0.78196828179341 15.999 22 O 0.90723174964228 0.75000000000000 0.23404771571756 15.999 23 O 0.45264434581251 0.25000000000000 0.21401157178054 15.999 24 O 0.83599232716807 0.95782338519811 0.71803171820659 15.999 25 O 0.66400767283193 0.04217661480189 0.21803171820659 15.999 26 O 0.95264434581251 0.25000000000000 0.28598842821946 15.999 27 O 0.16400767283193 0.04217661480189 0.28196828179341 15.999 28 O 0.09276825035772 0.25000000000000 0.76595228428244 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.345466000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.743865290000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.225076280000000 Atomic positions (fractional): *1 Ca 0.72057990062840 0.75000000000000 0.00727097772393 40.078 > 1 2 Ca 0.27942009937160 0.25000000000000 0.99272902227607 40.078 > 2 3 Ca 0.77942009937160 0.25000000000000 0.50727097772393 40.078 > 3 4 Ca 0.22057990062840 0.75000000000000 0.49272902227607 40.078 > 4 *5 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 5 6 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 6 7 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 7 8 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 8 *9 Ge 0.09591849358531 0.25000000000000 0.43075888348477 72.640 > 9 10 Ge 0.40408150641469 0.75000000000000 0.93075888348477 72.640 > 10 11 Ge 0.90408150641469 0.75000000000000 0.56924111651523 72.640 > 11 12 Ge 0.59591849358531 0.25000000000000 0.06924111651523 72.640 > 12 *13 O 0.54735565418749 0.75000000000000 0.78598842821946 15.999 > 13 *14 O 0.33599232716807 0.54217661480189 0.78196828179341 15.999 > 14 15 O 0.83599232716807 0.54217661480189 0.71803171820659 15.999 > 15 *16 O 0.59276825035772 0.25000000000000 0.73404771571756 15.999 > 16 17 O 0.04735565418750 0.75000000000000 0.71401157178054 15.999 > 17 18 O 0.16400767283193 0.45782338519811 0.28196828179341 15.999 > 18 19 O 0.66400767283193 0.45782338519811 0.21803171820659 15.999 > 19 20 O 0.40723174964228 0.75000000000000 0.26595228428244 15.999 > 20 21 O 0.33599232716807 0.95782338519811 0.78196828179341 15.999 > 21 22 O 0.90723174964228 0.75000000000000 0.23404771571756 15.999 > 22 23 O 0.45264434581251 0.25000000000000 0.21401157178054 15.999 > 23 24 O 0.83599232716807 0.95782338519811 0.71803171820659 15.999 > 24 25 O 0.66400767283193 0.04217661480189 0.21803171820659 15.999 > 25 26 O 0.95264434581251 0.25000000000000 0.28598842821946 15.999 > 26 27 O 0.16400767283193 0.04217661480189 0.28196828179341 15.999 > 27 28 O 0.09276825035772 0.25000000000000 0.76595228428244 15.999 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.345466000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.487730580000003 0.000000000000000 c 0.000000000000000 0.000000000000000 10.450152559999999 Atomic positions (fractional): *1 Ca 0.72057990062840 0.37500000000000 0.00363548886196 40.078 > 1 2 Ca 0.72057990062840 0.87500000000000 0.00363548886196 40.078 > 1 3 Ca 0.72057990062840 0.37500000000000 0.50363548886196 40.078 > 1 4 Ca 0.72057990062840 0.87500000000000 0.50363548886196 40.078 > 1 5 Ca 0.27942009937160 0.12500000000000 0.49636451113804 40.078 > 2 6 Ca 0.27942009937160 0.62500000000000 0.49636451113804 40.078 > 2 7 Ca 0.27942009937160 0.12500000000000 0.99636451113804 40.078 > 2 8 Ca 0.27942009937160 0.62500000000000 0.99636451113804 40.078 > 2 9 Ca 0.77942009937160 0.12500000000000 0.25363548886196 40.078 > 3 10 Ca 0.77942009937160 0.62500000000000 0.25363548886196 40.078 > 3 11 Ca 0.77942009937160 0.12500000000000 0.75363548886196 40.078 > 3 12 Ca 0.77942009937160 0.62500000000000 0.75363548886196 40.078 > 3 13 Ca 0.22057990062840 0.37500000000000 0.24636451113804 40.078 > 4 14 Ca 0.22057990062840 0.87500000000000 0.24636451113804 40.078 > 4 15 Ca 0.22057990062840 0.37500000000000 0.74636451113804 40.078 > 4 16 Ca 0.22057990062840 0.87500000000000 0.74636451113804 40.078 > 4 *17 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 5 18 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 5 19 Ca 0.50000000000000 0.25000000000000 0.75000000000000 40.078 > 5 20 Ca 0.50000000000000 0.75000000000000 0.75000000000000 40.078 > 5 21 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 6 22 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 6 23 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 6 24 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 6 25 Ca 0.00000000000000 0.25000000000000 0.00000000000000 40.078 > 7 26 Ca 0.00000000000000 0.75000000000000 0.00000000000000 40.078 > 7 27 Ca 0.00000000000000 0.25000000000000 0.50000000000000 40.078 > 7 28 Ca 0.00000000000000 0.75000000000000 0.50000000000000 40.078 > 7 29 Ca 0.50000000000000 0.00000000000000 0.25000000000000 40.078 > 8 30 Ca 0.50000000000000 0.50000000000000 0.25000000000000 40.078 > 8 31 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 8 32 Ca 0.50000000000000 0.50000000000000 0.75000000000000 40.078 > 8 *33 Ge 0.09591849358531 0.12500000000000 0.21537944174239 72.640 > 9 34 Ge 0.09591849358531 0.62500000000000 0.21537944174239 72.640 > 9 35 Ge 0.09591849358531 0.12500000000000 0.71537944174239 72.640 > 9 36 Ge 0.09591849358531 0.62500000000000 0.71537944174239 72.640 > 9 37 Ge 0.40408150641469 0.37500000000000 0.46537944174239 72.640 > 10 38 Ge 0.40408150641469 0.87500000000000 0.46537944174239 72.640 > 10 39 Ge 0.40408150641469 0.37500000000000 0.96537944174239 72.640 > 10 40 Ge 0.40408150641469 0.87500000000000 0.96537944174239 72.640 > 10 41 Ge 0.90408150641469 0.37500000000000 0.28462055825761 72.640 > 11 42 Ge 0.90408150641469 0.87500000000000 0.28462055825761 72.640 > 11 43 Ge 0.90408150641469 0.37500000000000 0.78462055825761 72.640 > 11 44 Ge 0.90408150641469 0.87500000000000 0.78462055825761 72.640 > 11 45 Ge 0.59591849358531 0.12500000000000 0.03462055825761 72.640 > 12 46 Ge 0.59591849358531 0.62500000000000 0.03462055825761 72.640 > 12 47 Ge 0.59591849358531 0.12500000000000 0.53462055825761 72.640 > 12 48 Ge 0.59591849358531 0.62500000000000 0.53462055825761 72.640 > 12 *49 O 0.54735565418749 0.37500000000000 0.39299421410973 15.999 > 13 50 O 0.54735565418749 0.87500000000000 0.39299421410973 15.999 > 13 51 O 0.54735565418749 0.37500000000000 0.89299421410973 15.999 > 13 52 O 0.54735565418749 0.87500000000000 0.89299421410973 15.999 > 13 *53 O 0.33599232716807 0.27108830740094 0.39098414089671 15.999 > 14 54 O 0.33599232716807 0.77108830740094 0.39098414089671 15.999 > 14 55 O 0.33599232716807 0.27108830740094 0.89098414089671 15.999 > 14 56 O 0.33599232716807 0.77108830740094 0.89098414089671 15.999 > 14 57 O 0.83599232716807 0.27108830740094 0.35901585910329 15.999 > 15 58 O 0.83599232716807 0.77108830740094 0.35901585910329 15.999 > 15 59 O 0.83599232716807 0.27108830740094 0.85901585910329 15.999 > 15 60 O 0.83599232716807 0.77108830740094 0.85901585910329 15.999 > 15 *61 O 0.59276825035772 0.12500000000000 0.36702385785878 15.999 > 16 62 O 0.59276825035772 0.62500000000000 0.36702385785878 15.999 > 16 63 O 0.59276825035772 0.12500000000000 0.86702385785878 15.999 > 16 64 O 0.59276825035772 0.62500000000000 0.86702385785878 15.999 > 16 65 O 0.04735565418750 0.37500000000000 0.35700578589027 15.999 > 17 66 O 0.04735565418750 0.87500000000000 0.35700578589027 15.999 > 17 67 O 0.04735565418750 0.37500000000000 0.85700578589027 15.999 > 17 68 O 0.04735565418750 0.87500000000000 0.85700578589027 15.999 > 17 69 O 0.16400767283193 0.22891169259906 0.14098414089671 15.999 > 18 70 O 0.16400767283193 0.72891169259906 0.14098414089671 15.999 > 18 71 O 0.16400767283193 0.22891169259906 0.64098414089671 15.999 > 18 72 O 0.16400767283193 0.72891169259906 0.64098414089671 15.999 > 18 73 O 0.66400767283193 0.22891169259906 0.10901585910329 15.999 > 19 74 O 0.66400767283193 0.72891169259906 0.10901585910329 15.999 > 19 75 O 0.66400767283193 0.22891169259906 0.60901585910329 15.999 > 19 76 O 0.66400767283193 0.72891169259906 0.60901585910329 15.999 > 19 77 O 0.40723174964228 0.37500000000000 0.13297614214122 15.999 > 20 78 O 0.40723174964228 0.87500000000000 0.13297614214122 15.999 > 20 79 O 0.40723174964228 0.37500000000000 0.63297614214122 15.999 > 20 80 O 0.40723174964228 0.87500000000000 0.63297614214122 15.999 > 20 81 O 0.33599232716807 0.47891169259906 0.39098414089671 15.999 > 21 82 O 0.33599232716807 0.97891169259906 0.39098414089671 15.999 > 21 83 O 0.33599232716807 0.47891169259906 0.89098414089671 15.999 > 21 84 O 0.33599232716807 0.97891169259906 0.89098414089671 15.999 > 21 85 O 0.90723174964228 0.37500000000000 0.11702385785878 15.999 > 22 86 O 0.90723174964228 0.87500000000000 0.11702385785878 15.999 > 22 87 O 0.90723174964228 0.37500000000000 0.61702385785878 15.999 > 22 88 O 0.90723174964228 0.87500000000000 0.61702385785878 15.999 > 22 89 O 0.45264434581251 0.12500000000000 0.10700578589027 15.999 > 23 90 O 0.45264434581251 0.62500000000000 0.10700578589027 15.999 > 23 91 O 0.45264434581251 0.12500000000000 0.60700578589027 15.999 > 23 92 O 0.45264434581251 0.62500000000000 0.60700578589027 15.999 > 23 93 O 0.83599232716807 0.47891169259906 0.35901585910329 15.999 > 24 94 O 0.83599232716807 0.97891169259906 0.35901585910329 15.999 > 24 95 O 0.83599232716807 0.47891169259906 0.85901585910329 15.999 > 24 96 O 0.83599232716807 0.97891169259906 0.85901585910329 15.999 > 24 97 O 0.66400767283193 0.02108830740094 0.10901585910329 15.999 > 25 98 O 0.66400767283193 0.52108830740094 0.10901585910329 15.999 > 25 99 O 0.66400767283193 0.02108830740094 0.60901585910329 15.999 > 25 100 O 0.66400767283193 0.52108830740094 0.60901585910329 15.999 > 25 101 O 0.95264434581251 0.12500000000000 0.14299421410973 15.999 > 26 102 O 0.95264434581251 0.62500000000000 0.14299421410973 15.999 > 26 103 O 0.95264434581251 0.12500000000000 0.64299421410973 15.999 > 26 104 O 0.95264434581251 0.62500000000000 0.64299421410973 15.999 > 26 105 O 0.16400767283193 0.02108830740094 0.14098414089671 15.999 > 27 106 O 0.16400767283193 0.52108830740094 0.14098414089671 15.999 > 27 107 O 0.16400767283193 0.02108830740094 0.64098414089671 15.999 > 27 108 O 0.16400767283193 0.52108830740094 0.64098414089671 15.999 > 27 109 O 0.09276825035772 0.12500000000000 0.38297614214122 15.999 > 28 110 O 0.09276825035772 0.62500000000000 0.38297614214122 15.999 > 28 111 O 0.09276825035772 0.12500000000000 0.88297614214122 15.999 > 28 112 O 0.09276825035772 0.62500000000000 0.88297614214122 15.999 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1471210 0.0000000 0.0000000 0.0000000 3.2340583 0.0000000 0.0000000 0.0000000 3.3359542 -------------------------- Born effective charges -------------------------- 1 Ca 2.7182671 0.0000000 -0.0623169 -0.0000000 2.4299427 0.0000000 0.0822511 0.0000000 2.1037854 2 Ca 2.7182671 0.0000000 -0.0623169 -0.0000000 2.4299427 0.0000000 0.0822511 0.0000000 2.1037854 3 Ca 2.7182671 0.0000000 0.0623169 -0.0000000 2.4299427 0.0000000 -0.0822511 0.0000000 2.1037854 4 Ca 2.7182671 0.0000000 0.0623169 -0.0000000 2.4299427 0.0000000 -0.0822511 0.0000000 2.1037854 5 Ca 1.9688425 -0.4381602 -0.1426304 -0.4104249 2.4110801 0.3243039 0.0060746 0.0393793 2.6439267 6 Ca 1.9688425 0.4381602 0.1426304 0.4104249 2.4110801 0.3243039 -0.0060746 0.0393793 2.6439267 7 Ca 1.9688425 -0.4381602 0.1426304 -0.4104249 2.4110801 -0.3243039 -0.0060746 -0.0393793 2.6439267 8 Ca 1.9688425 0.4381602 -0.1426304 0.4104249 2.4110801 -0.3243039 0.0060746 -0.0393793 2.6439267 9 Ge 2.6146982 0.0000000 -0.0295220 -0.0000000 2.8691740 0.0000000 0.0296465 0.0000000 3.1961493 10 Ge 2.6146982 0.0000000 0.0295220 -0.0000000 2.8691740 0.0000000 -0.0296465 0.0000000 3.1961493 11 Ge 2.6146982 0.0000000 -0.0295220 -0.0000000 2.8691740 0.0000000 0.0296465 0.0000000 3.1961493 12 Ge 2.6146982 0.0000000 0.0295220 -0.0000000 2.8691740 0.0000000 -0.0296465 0.0000000 3.1961493 13 O -2.2849260 0.0000000 0.0897592 -0.0000000 -1.7105286 0.0000000 -0.0302340 0.0000000 -1.8625022 14 O -1.7312612 -0.2589539 -0.0879785 -0.2292725 -2.1944704 -0.0485489 -0.0047049 0.0255481 -1.7216512 15 O -1.7312612 -0.2589539 0.0879785 -0.2292725 -2.1944704 0.0485489 0.0047049 -0.0255481 -1.7216512 16 O -1.5543595 0.0000000 -0.0484016 -0.0000000 -1.6107273 0.0000000 -0.0932733 0.0000000 -2.6380568 17 O -2.2849260 0.0000000 -0.0897592 -0.0000000 -1.7105286 0.0000000 0.0302340 0.0000000 -1.8625022 18 O -1.7312612 -0.2589539 0.0879785 -0.2292725 -2.1944704 0.0485489 0.0047049 -0.0255481 -1.7216512 19 O -1.7312612 -0.2589539 -0.0879785 -0.2292725 -2.1944704 -0.0485489 -0.0047049 0.0255481 -1.7216512 20 O -1.5543595 0.0000000 -0.0484016 -0.0000000 -1.6107273 0.0000000 -0.0932733 0.0000000 -2.6380568 21 O -1.7312612 0.2589539 -0.0879785 0.2292725 -2.1944704 0.0485489 -0.0047049 -0.0255481 -1.7216512 22 O -1.5543595 0.0000000 0.0484016 -0.0000000 -1.6107273 0.0000000 0.0932733 0.0000000 -2.6380568 23 O -2.2849260 0.0000000 0.0897592 -0.0000000 -1.7105286 0.0000000 -0.0302340 0.0000000 -1.8625022 24 O -1.7312612 0.2589539 0.0879785 0.2292725 -2.1944704 -0.0485489 0.0047049 0.0255481 -1.7216512 25 O -1.7312612 0.2589539 -0.0879785 0.2292725 -2.1944704 0.0485489 -0.0047049 -0.0255481 -1.7216512 26 O -2.2849260 0.0000000 -0.0897592 -0.0000000 -1.7105286 0.0000000 0.0302340 0.0000000 -1.8625022 27 O -1.7312612 0.2589539 0.0879785 0.2292725 -2.1944704 -0.0485489 0.0047049 0.0255481 -1.7216512 28 O -1.5543595 0.0000000 0.0484016 -0.0000000 -1.6107273 0.0000000 0.0932733 0.0000000 -2.6380568 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1910 Number of blocks in projector: 1910 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 458 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 264 Use standard eigh solver. Tree of FC basis block matrices: - (1910, 1872), data: False |-- (264, 258), data: True |-- (264, 258), data: True |-- (264, 258), data: True |-- (330, 326), data: True |-- (330, 326), data: True |-- (458, 446), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 480 - Time: 0.692 Solver_block: 200 / 480 - Time: 0.646 Solver_block: 300 / 480 - Time: 0.637 Solver_block: 400 / 480 - Time: 0.638 Solver_block: 480 / 480 - Time: 0.600 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.267 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1910 Number of blocks in projector: 1910 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 458 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 264 Use standard eigh solver. Tree of FC basis block matrices: - (1910, 1872), data: False |-- (264, 258), data: True |-- (264, 258), data: True |-- (264, 258), data: True |-- (330, 326), data: True |-- (330, 326), data: True |-- (458, 446), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 16:14:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 16:14:01]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.345466000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.743865290000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.225076280000000 Atomic positions (fractional): 1 Ca 0.72057990062840 0.75000000000000 0.00727097772393 40.078 2 Ca 0.27942009937160 0.25000000000000 0.99272902227607 40.078 3 Ca 0.77942009937160 0.25000000000000 0.50727097772393 40.078 4 Ca 0.22057990062840 0.75000000000000 0.49272902227607 40.078 5 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 6 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 7 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 8 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 9 Ge 0.09591849358531 0.25000000000000 0.43075888348477 72.640 10 Ge 0.40408150641469 0.75000000000000 0.93075888348477 72.640 11 Ge 0.90408150641469 0.75000000000000 0.56924111651523 72.640 12 Ge 0.59591849358531 0.25000000000000 0.06924111651523 72.640 13 O 0.54735565418749 0.75000000000000 0.78598842821946 15.999 14 O 0.33599232716807 0.54217661480189 0.78196828179341 15.999 15 O 0.83599232716807 0.54217661480189 0.71803171820659 15.999 16 O 0.59276825035772 0.25000000000000 0.73404771571756 15.999 17 O 0.04735565418750 0.75000000000000 0.71401157178054 15.999 18 O 0.16400767283193 0.45782338519811 0.28196828179341 15.999 19 O 0.66400767283193 0.45782338519811 0.21803171820659 15.999 20 O 0.40723174964228 0.75000000000000 0.26595228428244 15.999 21 O 0.33599232716807 0.95782338519811 0.78196828179341 15.999 22 O 0.90723174964228 0.75000000000000 0.23404771571756 15.999 23 O 0.45264434581251 0.25000000000000 0.21401157178054 15.999 24 O 0.83599232716807 0.95782338519811 0.71803171820659 15.999 25 O 0.66400767283193 0.04217661480189 0.21803171820659 15.999 26 O 0.95264434581251 0.25000000000000 0.28598842821946 15.999 27 O 0.16400767283193 0.04217661480189 0.28196828179341 15.999 28 O 0.09276825035772 0.25000000000000 0.76595228428244 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.345466000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.487730580000003 0.000000000000000 c 0.000000000000000 0.000000000000000 10.450152559999999 Atomic positions (fractional): 1 Ca 0.72057990062840 0.37500000000000 0.00363548886196 40.078 > 1 2 Ca 0.72057990062840 0.87500000000000 0.00363548886196 40.078 > 1 3 Ca 0.72057990062840 0.37500000000000 0.50363548886196 40.078 > 1 4 Ca 0.72057990062840 0.87500000000000 0.50363548886196 40.078 > 1 5 Ca 0.27942009937160 0.12500000000000 0.49636451113804 40.078 > 5 6 Ca 0.27942009937160 0.62500000000000 0.49636451113804 40.078 > 5 7 Ca 0.27942009937160 0.12500000000000 0.99636451113804 40.078 > 5 8 Ca 0.27942009937160 0.62500000000000 0.99636451113804 40.078 > 5 9 Ca 0.77942009937160 0.12500000000000 0.25363548886196 40.078 > 9 10 Ca 0.77942009937160 0.62500000000000 0.25363548886196 40.078 > 9 11 Ca 0.77942009937160 0.12500000000000 0.75363548886196 40.078 > 9 12 Ca 0.77942009937160 0.62500000000000 0.75363548886196 40.078 > 9 13 Ca 0.22057990062840 0.37500000000000 0.24636451113804 40.078 > 13 14 Ca 0.22057990062840 0.87500000000000 0.24636451113804 40.078 > 13 15 Ca 0.22057990062840 0.37500000000000 0.74636451113804 40.078 > 13 16 Ca 0.22057990062840 0.87500000000000 0.74636451113804 40.078 > 13 17 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 17 18 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 17 19 Ca 0.50000000000000 0.25000000000000 0.75000000000000 40.078 > 17 20 Ca 0.50000000000000 0.75000000000000 0.75000000000000 40.078 > 17 21 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 21 22 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 21 23 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 21 24 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 21 25 Ca 0.00000000000000 0.25000000000000 0.00000000000000 40.078 > 25 26 Ca 0.00000000000000 0.75000000000000 0.00000000000000 40.078 > 25 27 Ca 0.00000000000000 0.25000000000000 0.50000000000000 40.078 > 25 28 Ca 0.00000000000000 0.75000000000000 0.50000000000000 40.078 > 25 29 Ca 0.50000000000000 0.00000000000000 0.25000000000000 40.078 > 29 30 Ca 0.50000000000000 0.50000000000000 0.25000000000000 40.078 > 29 31 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 29 32 Ca 0.50000000000000 0.50000000000000 0.75000000000000 40.078 > 29 33 Ge 0.09591849358531 0.12500000000000 0.21537944174239 72.640 > 33 34 Ge 0.09591849358531 0.62500000000000 0.21537944174239 72.640 > 33 35 Ge 0.09591849358531 0.12500000000000 0.71537944174239 72.640 > 33 36 Ge 0.09591849358531 0.62500000000000 0.71537944174239 72.640 > 33 37 Ge 0.40408150641469 0.37500000000000 0.46537944174239 72.640 > 37 38 Ge 0.40408150641469 0.87500000000000 0.46537944174239 72.640 > 37 39 Ge 0.40408150641469 0.37500000000000 0.96537944174239 72.640 > 37 40 Ge 0.40408150641469 0.87500000000000 0.96537944174239 72.640 > 37 41 Ge 0.90408150641469 0.37500000000000 0.28462055825761 72.640 > 41 42 Ge 0.90408150641469 0.87500000000000 0.28462055825761 72.640 > 41 43 Ge 0.90408150641469 0.37500000000000 0.78462055825761 72.640 > 41 44 Ge 0.90408150641469 0.87500000000000 0.78462055825761 72.640 > 41 45 Ge 0.59591849358531 0.12500000000000 0.03462055825761 72.640 > 45 46 Ge 0.59591849358531 0.62500000000000 0.03462055825761 72.640 > 45 47 Ge 0.59591849358531 0.12500000000000 0.53462055825761 72.640 > 45 48 Ge 0.59591849358531 0.62500000000000 0.53462055825761 72.640 > 45 49 O 0.54735565418749 0.37500000000000 0.39299421410973 15.999 > 49 50 O 0.54735565418749 0.87500000000000 0.39299421410973 15.999 > 49 51 O 0.54735565418749 0.37500000000000 0.89299421410973 15.999 > 49 52 O 0.54735565418749 0.87500000000000 0.89299421410973 15.999 > 49 53 O 0.33599232716807 0.27108830740094 0.39098414089671 15.999 > 53 54 O 0.33599232716807 0.77108830740094 0.39098414089671 15.999 > 53 55 O 0.33599232716807 0.27108830740094 0.89098414089671 15.999 > 53 56 O 0.33599232716807 0.77108830740094 0.89098414089671 15.999 > 53 57 O 0.83599232716807 0.27108830740094 0.35901585910329 15.999 > 57 58 O 0.83599232716807 0.77108830740094 0.35901585910329 15.999 > 57 59 O 0.83599232716807 0.27108830740094 0.85901585910329 15.999 > 57 60 O 0.83599232716807 0.77108830740094 0.85901585910329 15.999 > 57 61 O 0.59276825035772 0.12500000000000 0.36702385785878 15.999 > 61 62 O 0.59276825035772 0.62500000000000 0.36702385785878 15.999 > 61 63 O 0.59276825035772 0.12500000000000 0.86702385785878 15.999 > 61 64 O 0.59276825035772 0.62500000000000 0.86702385785878 15.999 > 61 65 O 0.04735565418750 0.37500000000000 0.35700578589027 15.999 > 65 66 O 0.04735565418750 0.87500000000000 0.35700578589027 15.999 > 65 67 O 0.04735565418750 0.37500000000000 0.85700578589027 15.999 > 65 68 O 0.04735565418750 0.87500000000000 0.85700578589027 15.999 > 65 69 O 0.16400767283193 0.22891169259906 0.14098414089671 15.999 > 69 70 O 0.16400767283193 0.72891169259906 0.14098414089671 15.999 > 69 71 O 0.16400767283193 0.22891169259906 0.64098414089671 15.999 > 69 72 O 0.16400767283193 0.72891169259906 0.64098414089671 15.999 > 69 73 O 0.66400767283193 0.22891169259906 0.10901585910329 15.999 > 73 74 O 0.66400767283193 0.72891169259906 0.10901585910329 15.999 > 73 75 O 0.66400767283193 0.22891169259906 0.60901585910329 15.999 > 73 76 O 0.66400767283193 0.72891169259906 0.60901585910329 15.999 > 73 77 O 0.40723174964228 0.37500000000000 0.13297614214122 15.999 > 77 78 O 0.40723174964228 0.87500000000000 0.13297614214122 15.999 > 77 79 O 0.40723174964228 0.37500000000000 0.63297614214122 15.999 > 77 80 O 0.40723174964228 0.87500000000000 0.63297614214122 15.999 > 77 81 O 0.33599232716807 0.47891169259906 0.39098414089671 15.999 > 81 82 O 0.33599232716807 0.97891169259906 0.39098414089671 15.999 > 81 83 O 0.33599232716807 0.47891169259906 0.89098414089671 15.999 > 81 84 O 0.33599232716807 0.97891169259906 0.89098414089671 15.999 > 81 85 O 0.90723174964228 0.37500000000000 0.11702385785878 15.999 > 85 86 O 0.90723174964228 0.87500000000000 0.11702385785878 15.999 > 85 87 O 0.90723174964228 0.37500000000000 0.61702385785878 15.999 > 85 88 O 0.90723174964228 0.87500000000000 0.61702385785878 15.999 > 85 89 O 0.45264434581251 0.12500000000000 0.10700578589027 15.999 > 89 90 O 0.45264434581251 0.62500000000000 0.10700578589027 15.999 > 89 91 O 0.45264434581251 0.12500000000000 0.60700578589027 15.999 > 89 92 O 0.45264434581251 0.62500000000000 0.60700578589027 15.999 > 89 93 O 0.83599232716807 0.47891169259906 0.35901585910329 15.999 > 93 94 O 0.83599232716807 0.97891169259906 0.35901585910329 15.999 > 93 95 O 0.83599232716807 0.47891169259906 0.85901585910329 15.999 > 93 96 O 0.83599232716807 0.97891169259906 0.85901585910329 15.999 > 93 97 O 0.66400767283193 0.02108830740094 0.10901585910329 15.999 > 97 98 O 0.66400767283193 0.52108830740094 0.10901585910329 15.999 > 97 99 O 0.66400767283193 0.02108830740094 0.60901585910329 15.999 > 97 100 O 0.66400767283193 0.52108830740094 0.60901585910329 15.999 > 97 101 O 0.95264434581251 0.12500000000000 0.14299421410973 15.999 > 101 102 O 0.95264434581251 0.62500000000000 0.14299421410973 15.999 > 101 103 O 0.95264434581251 0.12500000000000 0.64299421410973 15.999 > 101 104 O 0.95264434581251 0.62500000000000 0.64299421410973 15.999 > 101 105 O 0.16400767283193 0.02108830740094 0.14098414089671 15.999 > 105 106 O 0.16400767283193 0.52108830740094 0.14098414089671 15.999 > 105 107 O 0.16400767283193 0.02108830740094 0.64098414089671 15.999 > 105 108 O 0.16400767283193 0.52108830740094 0.64098414089671 15.999 > 105 109 O 0.09276825035772 0.12500000000000 0.38297614214122 15.999 > 109 110 O 0.09276825035772 0.62500000000000 0.38297614214122 15.999 > 109 111 O 0.09276825035772 0.12500000000000 0.88297614214122 15.999 > 109 112 O 0.09276825035772 0.62500000000000 0.88297614214122 15.999 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1471210 0.0000000 0.0000000 0.0000000 3.2340583 0.0000000 0.0000000 0.0000000 3.3359542 -------------------------- Born effective charges -------------------------- 1 Ca 2.7182671 0.0000000 -0.0623169 -0.0000000 2.4299427 0.0000000 0.0822511 0.0000000 2.1037854 2 Ca 2.7182671 0.0000000 -0.0623169 -0.0000000 2.4299427 0.0000000 0.0822511 0.0000000 2.1037854 3 Ca 2.7182671 0.0000000 0.0623169 -0.0000000 2.4299427 0.0000000 -0.0822511 0.0000000 2.1037854 4 Ca 2.7182671 0.0000000 0.0623169 -0.0000000 2.4299427 0.0000000 -0.0822511 0.0000000 2.1037854 5 Ca 1.9688425 -0.4381602 -0.1426304 -0.4104249 2.4110801 0.3243039 0.0060746 0.0393793 2.6439267 6 Ca 1.9688425 0.4381602 0.1426304 0.4104249 2.4110801 0.3243039 -0.0060746 0.0393793 2.6439267 7 Ca 1.9688425 -0.4381602 0.1426304 -0.4104249 2.4110801 -0.3243039 -0.0060746 -0.0393793 2.6439267 8 Ca 1.9688425 0.4381602 -0.1426304 0.4104249 2.4110801 -0.3243039 0.0060746 -0.0393793 2.6439267 9 Ge 2.6146982 0.0000000 -0.0295220 -0.0000000 2.8691740 0.0000000 0.0296465 0.0000000 3.1961493 10 Ge 2.6146982 0.0000000 0.0295220 -0.0000000 2.8691740 0.0000000 -0.0296465 0.0000000 3.1961493 11 Ge 2.6146982 0.0000000 -0.0295220 -0.0000000 2.8691740 0.0000000 0.0296465 0.0000000 3.1961493 12 Ge 2.6146982 0.0000000 0.0295220 -0.0000000 2.8691740 0.0000000 -0.0296465 0.0000000 3.1961493 13 O -2.2849260 0.0000000 0.0897592 -0.0000000 -1.7105286 0.0000000 -0.0302340 0.0000000 -1.8625022 14 O -1.7312612 -0.2589539 -0.0879785 -0.2292725 -2.1944704 -0.0485489 -0.0047049 0.0255481 -1.7216512 15 O -1.7312612 -0.2589539 0.0879785 -0.2292725 -2.1944704 0.0485489 0.0047049 -0.0255481 -1.7216512 16 O -1.5543595 0.0000000 -0.0484016 -0.0000000 -1.6107273 0.0000000 -0.0932733 0.0000000 -2.6380568 17 O -2.2849260 0.0000000 -0.0897592 -0.0000000 -1.7105286 0.0000000 0.0302340 0.0000000 -1.8625022 18 O -1.7312612 -0.2589539 0.0879785 -0.2292725 -2.1944704 0.0485489 0.0047049 -0.0255481 -1.7216512 19 O -1.7312612 -0.2589539 -0.0879785 -0.2292725 -2.1944704 -0.0485489 -0.0047049 0.0255481 -1.7216512 20 O -1.5543595 0.0000000 -0.0484016 -0.0000000 -1.6107273 0.0000000 -0.0932733 0.0000000 -2.6380568 21 O -1.7312612 0.2589539 -0.0879785 0.2292725 -2.1944704 0.0485489 -0.0047049 -0.0255481 -1.7216512 22 O -1.5543595 0.0000000 0.0484016 -0.0000000 -1.6107273 0.0000000 0.0932733 0.0000000 -2.6380568 23 O -2.2849260 0.0000000 0.0897592 -0.0000000 -1.7105286 0.0000000 -0.0302340 0.0000000 -1.8625022 24 O -1.7312612 0.2589539 0.0879785 0.2292725 -2.1944704 -0.0485489 0.0047049 0.0255481 -1.7216512 25 O -1.7312612 0.2589539 -0.0879785 0.2292725 -2.1944704 0.0485489 -0.0047049 -0.0255481 -1.7216512 26 O -2.2849260 0.0000000 -0.0897592 -0.0000000 -1.7105286 0.0000000 0.0302340 0.0000000 -1.8625022 27 O -1.7312612 0.2589539 0.0879785 0.2292725 -2.1944704 -0.0485489 0.0047049 0.0255481 -1.7216512 28 O -1.5543595 0.0000000 0.0484016 -0.0000000 -1.6107273 0.0000000 0.0932733 0.0000000 -2.6380568 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 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: 0.00000002 (xzx) 0.00000002 (xzx) 0.00000002 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (zy) 0.00000001 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 16:14:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 16:14:29]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.345466000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.743865290000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.225076280000000 Atomic positions (fractional): 1 Ca 0.72057990062840 0.75000000000000 0.00727097772393 40.078 2 Ca 0.27942009937160 0.25000000000000 0.99272902227607 40.078 3 Ca 0.77942009937160 0.25000000000000 0.50727097772393 40.078 4 Ca 0.22057990062840 0.75000000000000 0.49272902227607 40.078 5 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 6 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 7 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 8 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 9 Ge 0.09591849358531 0.25000000000000 0.43075888348477 72.640 10 Ge 0.40408150641469 0.75000000000000 0.93075888348477 72.640 11 Ge 0.90408150641469 0.75000000000000 0.56924111651523 72.640 12 Ge 0.59591849358531 0.25000000000000 0.06924111651523 72.640 13 O 0.54735565418749 0.75000000000000 0.78598842821946 15.999 14 O 0.33599232716807 0.54217661480189 0.78196828179341 15.999 15 O 0.83599232716807 0.54217661480189 0.71803171820659 15.999 16 O 0.59276825035772 0.25000000000000 0.73404771571756 15.999 17 O 0.04735565418750 0.75000000000000 0.71401157178054 15.999 18 O 0.16400767283193 0.45782338519811 0.28196828179341 15.999 19 O 0.66400767283193 0.45782338519811 0.21803171820659 15.999 20 O 0.40723174964228 0.75000000000000 0.26595228428244 15.999 21 O 0.33599232716807 0.95782338519811 0.78196828179341 15.999 22 O 0.90723174964228 0.75000000000000 0.23404771571756 15.999 23 O 0.45264434581251 0.25000000000000 0.21401157178054 15.999 24 O 0.83599232716807 0.95782338519811 0.71803171820659 15.999 25 O 0.66400767283193 0.04217661480189 0.21803171820659 15.999 26 O 0.95264434581251 0.25000000000000 0.28598842821946 15.999 27 O 0.16400767283193 0.04217661480189 0.28196828179341 15.999 28 O 0.09276825035772 0.25000000000000 0.76595228428244 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.345466000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.487730580000003 0.000000000000000 c 0.000000000000000 0.000000000000000 10.450152559999999 Atomic positions (fractional): 1 Ca 0.72057990062840 0.37500000000000 0.00363548886196 40.078 > 1 2 Ca 0.72057990062840 0.87500000000000 0.00363548886196 40.078 > 1 3 Ca 0.72057990062840 0.37500000000000 0.50363548886196 40.078 > 1 4 Ca 0.72057990062840 0.87500000000000 0.50363548886196 40.078 > 1 5 Ca 0.27942009937160 0.12500000000000 0.49636451113804 40.078 > 5 6 Ca 0.27942009937160 0.62500000000000 0.49636451113804 40.078 > 5 7 Ca 0.27942009937160 0.12500000000000 0.99636451113804 40.078 > 5 8 Ca 0.27942009937160 0.62500000000000 0.99636451113804 40.078 > 5 9 Ca 0.77942009937160 0.12500000000000 0.25363548886196 40.078 > 9 10 Ca 0.77942009937160 0.62500000000000 0.25363548886196 40.078 > 9 11 Ca 0.77942009937160 0.12500000000000 0.75363548886196 40.078 > 9 12 Ca 0.77942009937160 0.62500000000000 0.75363548886196 40.078 > 9 13 Ca 0.22057990062840 0.37500000000000 0.24636451113804 40.078 > 13 14 Ca 0.22057990062840 0.87500000000000 0.24636451113804 40.078 > 13 15 Ca 0.22057990062840 0.37500000000000 0.74636451113804 40.078 > 13 16 Ca 0.22057990062840 0.87500000000000 0.74636451113804 40.078 > 13 17 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 17 18 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 17 19 Ca 0.50000000000000 0.25000000000000 0.75000000000000 40.078 > 17 20 Ca 0.50000000000000 0.75000000000000 0.75000000000000 40.078 > 17 21 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 21 22 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 21 23 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 21 24 Ca 0.00000000000000 0.50000000000000 0.50000000000000 40.078 > 21 25 Ca 0.00000000000000 0.25000000000000 0.00000000000000 40.078 > 25 26 Ca 0.00000000000000 0.75000000000000 0.00000000000000 40.078 > 25 27 Ca 0.00000000000000 0.25000000000000 0.50000000000000 40.078 > 25 28 Ca 0.00000000000000 0.75000000000000 0.50000000000000 40.078 > 25 29 Ca 0.50000000000000 0.00000000000000 0.25000000000000 40.078 > 29 30 Ca 0.50000000000000 0.50000000000000 0.25000000000000 40.078 > 29 31 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 29 32 Ca 0.50000000000000 0.50000000000000 0.75000000000000 40.078 > 29 33 Ge 0.09591849358531 0.12500000000000 0.21537944174239 72.640 > 33 34 Ge 0.09591849358531 0.62500000000000 0.21537944174239 72.640 > 33 35 Ge 0.09591849358531 0.12500000000000 0.71537944174239 72.640 > 33 36 Ge 0.09591849358531 0.62500000000000 0.71537944174239 72.640 > 33 37 Ge 0.40408150641469 0.37500000000000 0.46537944174239 72.640 > 37 38 Ge 0.40408150641469 0.87500000000000 0.46537944174239 72.640 > 37 39 Ge 0.40408150641469 0.37500000000000 0.96537944174239 72.640 > 37 40 Ge 0.40408150641469 0.87500000000000 0.96537944174239 72.640 > 37 41 Ge 0.90408150641469 0.37500000000000 0.28462055825761 72.640 > 41 42 Ge 0.90408150641469 0.87500000000000 0.28462055825761 72.640 > 41 43 Ge 0.90408150641469 0.37500000000000 0.78462055825761 72.640 > 41 44 Ge 0.90408150641469 0.87500000000000 0.78462055825761 72.640 > 41 45 Ge 0.59591849358531 0.12500000000000 0.03462055825761 72.640 > 45 46 Ge 0.59591849358531 0.62500000000000 0.03462055825761 72.640 > 45 47 Ge 0.59591849358531 0.12500000000000 0.53462055825761 72.640 > 45 48 Ge 0.59591849358531 0.62500000000000 0.53462055825761 72.640 > 45 49 O 0.54735565418749 0.37500000000000 0.39299421410973 15.999 > 49 50 O 0.54735565418749 0.87500000000000 0.39299421410973 15.999 > 49 51 O 0.54735565418749 0.37500000000000 0.89299421410973 15.999 > 49 52 O 0.54735565418749 0.87500000000000 0.89299421410973 15.999 > 49 53 O 0.33599232716807 0.27108830740094 0.39098414089671 15.999 > 53 54 O 0.33599232716807 0.77108830740094 0.39098414089671 15.999 > 53 55 O 0.33599232716807 0.27108830740094 0.89098414089671 15.999 > 53 56 O 0.33599232716807 0.77108830740094 0.89098414089671 15.999 > 53 57 O 0.83599232716807 0.27108830740094 0.35901585910329 15.999 > 57 58 O 0.83599232716807 0.77108830740094 0.35901585910329 15.999 > 57 59 O 0.83599232716807 0.27108830740094 0.85901585910329 15.999 > 57 60 O 0.83599232716807 0.77108830740094 0.85901585910329 15.999 > 57 61 O 0.59276825035772 0.12500000000000 0.36702385785878 15.999 > 61 62 O 0.59276825035772 0.62500000000000 0.36702385785878 15.999 > 61 63 O 0.59276825035772 0.12500000000000 0.86702385785878 15.999 > 61 64 O 0.59276825035772 0.62500000000000 0.86702385785878 15.999 > 61 65 O 0.04735565418750 0.37500000000000 0.35700578589027 15.999 > 65 66 O 0.04735565418750 0.87500000000000 0.35700578589027 15.999 > 65 67 O 0.04735565418750 0.37500000000000 0.85700578589027 15.999 > 65 68 O 0.04735565418750 0.87500000000000 0.85700578589027 15.999 > 65 69 O 0.16400767283193 0.22891169259906 0.14098414089671 15.999 > 69 70 O 0.16400767283193 0.72891169259906 0.14098414089671 15.999 > 69 71 O 0.16400767283193 0.22891169259906 0.64098414089671 15.999 > 69 72 O 0.16400767283193 0.72891169259906 0.64098414089671 15.999 > 69 73 O 0.66400767283193 0.22891169259906 0.10901585910329 15.999 > 73 74 O 0.66400767283193 0.72891169259906 0.10901585910329 15.999 > 73 75 O 0.66400767283193 0.22891169259906 0.60901585910329 15.999 > 73 76 O 0.66400767283193 0.72891169259906 0.60901585910329 15.999 > 73 77 O 0.40723174964228 0.37500000000000 0.13297614214122 15.999 > 77 78 O 0.40723174964228 0.87500000000000 0.13297614214122 15.999 > 77 79 O 0.40723174964228 0.37500000000000 0.63297614214122 15.999 > 77 80 O 0.40723174964228 0.87500000000000 0.63297614214122 15.999 > 77 81 O 0.33599232716807 0.47891169259906 0.39098414089671 15.999 > 81 82 O 0.33599232716807 0.97891169259906 0.39098414089671 15.999 > 81 83 O 0.33599232716807 0.47891169259906 0.89098414089671 15.999 > 81 84 O 0.33599232716807 0.97891169259906 0.89098414089671 15.999 > 81 85 O 0.90723174964228 0.37500000000000 0.11702385785878 15.999 > 85 86 O 0.90723174964228 0.87500000000000 0.11702385785878 15.999 > 85 87 O 0.90723174964228 0.37500000000000 0.61702385785878 15.999 > 85 88 O 0.90723174964228 0.87500000000000 0.61702385785878 15.999 > 85 89 O 0.45264434581251 0.12500000000000 0.10700578589027 15.999 > 89 90 O 0.45264434581251 0.62500000000000 0.10700578589027 15.999 > 89 91 O 0.45264434581251 0.12500000000000 0.60700578589027 15.999 > 89 92 O 0.45264434581251 0.62500000000000 0.60700578589027 15.999 > 89 93 O 0.83599232716807 0.47891169259906 0.35901585910329 15.999 > 93 94 O 0.83599232716807 0.97891169259906 0.35901585910329 15.999 > 93 95 O 0.83599232716807 0.47891169259906 0.85901585910329 15.999 > 93 96 O 0.83599232716807 0.97891169259906 0.85901585910329 15.999 > 93 97 O 0.66400767283193 0.02108830740094 0.10901585910329 15.999 > 97 98 O 0.66400767283193 0.52108830740094 0.10901585910329 15.999 > 97 99 O 0.66400767283193 0.02108830740094 0.60901585910329 15.999 > 97 100 O 0.66400767283193 0.52108830740094 0.60901585910329 15.999 > 97 101 O 0.95264434581251 0.12500000000000 0.14299421410973 15.999 > 101 102 O 0.95264434581251 0.62500000000000 0.14299421410973 15.999 > 101 103 O 0.95264434581251 0.12500000000000 0.64299421410973 15.999 > 101 104 O 0.95264434581251 0.62500000000000 0.64299421410973 15.999 > 101 105 O 0.16400767283193 0.02108830740094 0.14098414089671 15.999 > 105 106 O 0.16400767283193 0.52108830740094 0.14098414089671 15.999 > 105 107 O 0.16400767283193 0.02108830740094 0.64098414089671 15.999 > 105 108 O 0.16400767283193 0.52108830740094 0.64098414089671 15.999 > 105 109 O 0.09276825035772 0.12500000000000 0.38297614214122 15.999 > 109 110 O 0.09276825035772 0.62500000000000 0.38297614214122 15.999 > 109 111 O 0.09276825035772 0.12500000000000 0.88297614214122 15.999 > 109 112 O 0.09276825035772 0.62500000000000 0.88297614214122 15.999 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.1471210 0.0000000 0.0000000 0.0000000 3.2340583 0.0000000 0.0000000 0.0000000 3.3359542 -------------------------- Born effective charges -------------------------- 1 Ca 2.7182671 0.0000000 -0.0623169 -0.0000000 2.4299427 0.0000000 0.0822511 0.0000000 2.1037854 2 Ca 2.7182671 0.0000000 -0.0623169 -0.0000000 2.4299427 0.0000000 0.0822511 0.0000000 2.1037854 3 Ca 2.7182671 0.0000000 0.0623169 -0.0000000 2.4299427 0.0000000 -0.0822511 0.0000000 2.1037854 4 Ca 2.7182671 0.0000000 0.0623169 -0.0000000 2.4299427 0.0000000 -0.0822511 0.0000000 2.1037854 5 Ca 1.9688425 -0.4381602 -0.1426304 -0.4104249 2.4110801 0.3243039 0.0060746 0.0393793 2.6439267 6 Ca 1.9688425 0.4381602 0.1426304 0.4104249 2.4110801 0.3243039 -0.0060746 0.0393793 2.6439267 7 Ca 1.9688425 -0.4381602 0.1426304 -0.4104249 2.4110801 -0.3243039 -0.0060746 -0.0393793 2.6439267 8 Ca 1.9688425 0.4381602 -0.1426304 0.4104249 2.4110801 -0.3243039 0.0060746 -0.0393793 2.6439267 9 Ge 2.6146982 0.0000000 -0.0295220 -0.0000000 2.8691740 0.0000000 0.0296465 0.0000000 3.1961493 10 Ge 2.6146982 0.0000000 0.0295220 -0.0000000 2.8691740 0.0000000 -0.0296465 0.0000000 3.1961493 11 Ge 2.6146982 0.0000000 -0.0295220 -0.0000000 2.8691740 0.0000000 0.0296465 0.0000000 3.1961493 12 Ge 2.6146982 0.0000000 0.0295220 -0.0000000 2.8691740 0.0000000 -0.0296465 0.0000000 3.1961493 13 O -2.2849260 0.0000000 0.0897592 -0.0000000 -1.7105286 0.0000000 -0.0302340 0.0000000 -1.8625022 14 O -1.7312612 -0.2589539 -0.0879785 -0.2292725 -2.1944704 -0.0485489 -0.0047049 0.0255481 -1.7216512 15 O -1.7312612 -0.2589539 0.0879785 -0.2292725 -2.1944704 0.0485489 0.0047049 -0.0255481 -1.7216512 16 O -1.5543595 0.0000000 -0.0484016 -0.0000000 -1.6107273 0.0000000 -0.0932733 0.0000000 -2.6380568 17 O -2.2849260 0.0000000 -0.0897592 -0.0000000 -1.7105286 0.0000000 0.0302340 0.0000000 -1.8625022 18 O -1.7312612 -0.2589539 0.0879785 -0.2292725 -2.1944704 0.0485489 0.0047049 -0.0255481 -1.7216512 19 O -1.7312612 -0.2589539 -0.0879785 -0.2292725 -2.1944704 -0.0485489 -0.0047049 0.0255481 -1.7216512 20 O -1.5543595 0.0000000 -0.0484016 -0.0000000 -1.6107273 0.0000000 -0.0932733 0.0000000 -2.6380568 21 O -1.7312612 0.2589539 -0.0879785 0.2292725 -2.1944704 0.0485489 -0.0047049 -0.0255481 -1.7216512 22 O -1.5543595 0.0000000 0.0484016 -0.0000000 -1.6107273 0.0000000 0.0932733 0.0000000 -2.6380568 23 O -2.2849260 0.0000000 0.0897592 -0.0000000 -1.7105286 0.0000000 -0.0302340 0.0000000 -1.8625022 24 O -1.7312612 0.2589539 0.0879785 0.2292725 -2.1944704 -0.0485489 0.0047049 0.0255481 -1.7216512 25 O -1.7312612 0.2589539 -0.0879785 0.2292725 -2.1944704 0.0485489 -0.0047049 -0.0255481 -1.7216512 26 O -2.2849260 0.0000000 -0.0897592 -0.0000000 -1.7105286 0.0000000 0.0302340 0.0000000 -1.8625022 27 O -1.7312612 0.2589539 0.0879785 0.2292725 -2.1944704 -0.0485489 0.0047049 0.0255481 -1.7216512 28 O -1.5543595 0.0000000 0.0484016 -0.0000000 -1.6107273 0.0000000 0.0932733 0.0000000 -2.6380568 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (xzx) 0.00000002 (xzx) 0.00000002 (xxz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 7 10 ] 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: 291, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 72 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 2.003 ( 0.000 0.000 0.000) 0.000 2.835 ( 0.000 0.000 0.000) 0.000 3.124 ( 0.000 0.000 0.000) 0.000 3.252 ( 0.000 0.000 0.000) 0.000 3.719 ( 0.000 0.000 0.000) 0.000 3.792 ( 0.000 0.000 0.000) 0.000 3.935 ( 0.000 0.000 0.000) 0.000 4.065 ( 0.000 0.000 0.000) 0.000 4.069 ( 0.000 0.000 0.000) 0.000 4.172 ( 0.000 0.000 0.000) 0.000 4.834 ( 0.000 0.000 0.000) 0.000 5.131 ( 0.000 0.000 0.000) 0.000 5.304 ( 0.000 0.000 0.000) 0.000 5.377 ( 0.000 0.000 0.000) 0.000 5.461 ( 0.000 0.000 0.000) 0.000 5.704 ( 0.000 0.000 0.000) 0.000 5.850 ( 0.000 0.000 0.000) 0.000 5.854 ( 0.000 0.000 0.000) 0.000 6.030 ( 0.000 0.000 0.000) 0.000 6.278 ( 0.000 0.000 0.000) 0.000 6.371 ( 0.000 0.000 0.000) 0.000 6.531 ( 0.000 0.000 0.000) 0.000 6.598 ( 0.000 0.000 0.000) 0.000 6.720 ( 0.000 0.000 0.000) 0.000 6.846 ( 0.000 0.000 0.000) 0.000 7.092 ( 0.000 0.000 0.000) 0.000 7.110 ( 0.000 0.000 0.000) 0.000 7.296 ( 0.000 0.000 0.000) 0.000 7.608 ( 0.000 0.000 0.000) 0.000 7.626 ( 0.000 0.000 0.000) 0.000 7.785 ( 0.000 0.000 0.000) 0.000 8.141 ( 0.000 0.000 0.000) 0.000 8.225 ( 0.000 0.000 0.000) 0.000 8.336 ( 0.000 0.000 0.000) 0.000 8.484 ( 0.000 0.000 0.000) 0.000 8.551 ( 0.000 0.000 0.000) 0.000 8.589 ( 0.000 0.000 0.000) 0.000 8.611 ( 0.000 0.000 0.000) 0.000 8.876 ( 0.000 0.000 0.000) 0.000 8.956 ( 0.000 0.000 0.000) 0.000 8.962 ( 0.000 0.000 0.000) 0.000 8.999 ( 0.000 0.000 0.000) 0.000 9.213 ( 0.000 0.000 0.000) 0.000 10.111 ( 0.000 0.000 0.000) 0.000 10.153 ( 0.000 0.000 0.000) 0.000 10.250 ( 0.000 0.000 0.000) 0.000 10.377 ( 0.000 0.000 0.000) 0.000 10.402 ( 0.000 0.000 0.000) 0.000 10.418 ( 0.000 0.000 0.000) 0.000 10.680 ( 0.000 0.000 0.000) 0.000 10.732 ( 0.000 0.000 0.000) 0.000 10.806 ( 0.000 0.000 0.000) 0.000 10.957 ( 0.000 0.000 0.000) 0.000 11.000 ( 0.000 0.000 0.000) 0.000 11.269 ( 0.000 0.000 0.000) 0.000 11.906 ( 0.000 0.000 0.000) 0.000 12.124 ( 0.000 0.000 0.000) 0.000 12.143 ( 0.000 0.000 0.000) 0.000 12.299 ( 0.000 0.000 0.000) 0.000 12.501 ( 0.000 0.000 0.000) 0.000 13.179 ( 0.000 0.000 0.000) 0.000 13.333 ( 0.000 0.000 0.000) 0.000 13.376 ( 0.000 0.000 0.000) 0.000 13.606 ( 0.000 0.000 0.000) 0.000 13.859 ( 0.000 0.000 0.000) 0.000 18.894 ( 0.000 0.000 0.000) 0.000 19.055 ( 0.000 0.000 0.000) 0.000 19.377 ( 0.000 0.000 0.000) 0.000 19.398 ( 0.000 0.000 0.000) 0.000 19.456 ( 0.000 0.000 0.000) 0.000 19.746 ( 0.000 0.000 0.000) 0.000 19.863 ( 0.000 0.000 0.000) 0.000 20.984 ( 0.000 0.000 0.000) 0.000 21.142 ( 0.000 0.000 0.000) 0.000 21.171 ( 0.000 0.000 0.000) 0.000 21.242 ( 0.000 0.000 0.000) 0.000 21.332 ( 0.000 0.000 0.000) 0.000 21.458 ( 0.000 0.000 0.000) 0.000 21.487 ( 0.000 0.000 0.000) 0.000 21.597 ( 0.000 0.000 0.000) 0.000 21.734 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 33.173 0.000 0.000) 33.173 0.856 ( 38.385 0.000 0.000) 38.385 1.264 ( 56.230 0.000 0.000) 56.230 1.899 ( -12.562 0.000 0.000) 12.562 2.436 ( -30.319 0.000 0.000) 30.319 2.995 ( 2.405 0.000 0.000) 2.405 3.449 ( -36.956 0.000 0.000) 36.956 3.569 ( -12.363 0.000 0.000) 12.363 3.576 ( 16.769 0.000 0.000) 16.769 3.968 ( 5.665 0.000 0.000) 5.665 4.042 ( -3.143 0.000 0.000) 3.143 4.159 ( -3.419 0.000 0.000) 3.419 4.269 ( 20.173 0.000 0.000) 20.173 4.874 ( 4.010 0.000 0.000) 4.010 5.080 ( -8.045 0.000 0.000) 8.045 5.303 ( -12.262 0.000 0.000) 12.262 5.363 ( 4.799 0.000 0.000) 4.799 5.479 ( -0.075 0.000 0.000) 0.075 5.758 ( 4.563 0.000 0.000) 4.563 5.990 ( -3.662 0.000 0.000) 3.662 6.017 ( 13.749 0.000 0.000) 13.749 6.099 ( -1.510 0.000 0.000) 1.510 6.200 ( -9.100 0.000 0.000) 9.100 6.326 ( 4.280 0.000 0.000) 4.280 6.535 ( -1.048 0.000 0.000) 1.048 6.562 ( -3.516 0.000 0.000) 3.516 6.758 ( 3.170 0.000 0.000) 3.170 6.934 ( 2.537 0.000 0.000) 2.537 6.963 ( -5.599 0.000 0.000) 5.599 7.107 ( -12.698 0.000 0.000) 12.698 7.281 ( 8.805 0.000 0.000) 8.805 7.585 ( -3.753 0.000 0.000) 3.753 7.827 ( 3.314 0.000 0.000) 3.314 7.878 ( 1.633 0.000 0.000) 1.633 8.218 ( 5.728 0.000 0.000) 5.728 8.292 ( 5.580 0.000 0.000) 5.580 8.366 ( 0.668 0.000 0.000) 0.668 8.528 ( 5.101 0.000 0.000) 5.101 8.529 ( -2.364 0.000 0.000) 2.364 8.748 ( 12.462 0.000 0.000) 12.462 8.789 ( -3.588 0.000 0.000) 3.588 8.847 ( -1.491 0.000 0.000) 1.491 8.904 ( -3.150 0.000 0.000) 3.150 8.990 ( 1.684 0.000 0.000) 1.684 9.021 ( 0.715 0.000 0.000) 0.715 9.545 ( -14.965 0.000 0.000) 14.965 10.132 ( 1.738 0.000 0.000) 1.738 10.182 ( -0.471 0.000 0.000) 0.471 10.230 ( -1.770 0.000 0.000) 1.770 10.305 ( -5.080 0.000 0.000) 5.080 10.441 ( 3.381 0.000 0.000) 3.381 10.489 ( 5.452 0.000 0.000) 5.452 10.637 ( -3.632 0.000 0.000) 3.632 10.715 ( -2.349 0.000 0.000) 2.349 10.964 ( 0.618 0.000 0.000) 0.618 10.994 ( -0.470 0.000 0.000) 0.470 11.371 ( 8.879 0.000 0.000) 8.879 11.854 ( -6.853 0.000 0.000) 6.853 12.096 ( 2.175 0.000 0.000) 2.175 12.172 ( 2.394 0.000 0.000) 2.394 12.273 ( -2.202 0.000 0.000) 2.202 12.376 ( -5.340 0.000 0.000) 5.340 13.281 ( 6.650 0.000 0.000) 6.650 13.348 ( 1.111 0.000 0.000) 1.111 13.411 ( 3.024 0.000 0.000) 3.024 13.554 ( 1.538 0.000 0.000) 1.538 13.574 ( -2.780 0.000 0.000) 2.780 13.800 ( -5.158 0.000 0.000) 5.158 18.918 ( 2.037 0.000 0.000) 2.037 19.031 ( -2.028 0.000 0.000) 2.028 19.405 ( 0.632 0.000 0.000) 0.632 19.446 ( -0.868 0.000 0.000) 0.868 19.765 ( 1.601 0.000 0.000) 1.601 19.847 ( -1.354 0.000 0.000) 1.354 20.980 ( 0.018 0.000 0.000) 0.018 20.983 ( -0.087 0.000 0.000) 0.087 21.153 ( 0.853 0.000 0.000) 0.853 21.172 ( 0.087 0.000 0.000) 0.087 21.321 ( 0.392 0.000 0.000) 0.392 21.397 ( -3.010 0.000 0.000) 3.010 21.547 ( 2.834 0.000 0.000) 2.834 21.599 ( 0.064 0.000 0.000) 0.064 21.733 ( -0.003 0.000 0.000) 0.003 21.766 ( -1.052 0.000 0.000) 1.052 ======================= Grid point 2 (3/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( -27.631 0.000 0.000) 27.631 1.433 ( 27.631 0.000 0.000) 27.631 1.679 ( -35.826 0.000 0.000) 35.826 1.679 ( 35.826 0.000 0.000) 35.826 2.463 ( -50.327 0.000 0.000) 50.327 2.463 ( 50.327 0.000 0.000) 50.327 3.238 ( -15.890 0.000 0.000) 15.890 3.238 ( 15.890 0.000 0.000) 15.890 3.891 ( -10.883 0.000 0.000) 10.883 3.891 ( 10.883 0.000 0.000) 10.883 4.063 ( -4.361 0.000 0.000) 4.361 4.063 ( 4.361 0.000 0.000) 4.361 4.752 ( -20.360 0.000 0.000) 20.360 4.752 ( 20.360 0.000 0.000) 20.360 5.031 ( -10.476 0.000 0.000) 10.476 5.031 ( 10.476 0.000 0.000) 10.476 5.453 ( -2.624 0.000 0.000) 2.624 5.453 ( 2.624 0.000 0.000) 2.624 5.880 ( -5.877 0.000 0.000) 5.877 5.880 ( 5.877 0.000 0.000) 5.877 6.086 ( -1.281 0.000 0.000) 1.281 6.086 ( 1.281 0.000 0.000) 1.281 6.368 ( -14.761 0.000 0.000) 14.761 6.368 ( 14.761 0.000 0.000) 14.761 6.449 ( -6.143 0.000 0.000) 6.143 6.449 ( 6.143 0.000 0.000) 6.143 6.848 ( -4.806 0.000 0.000) 4.806 6.848 ( 4.806 0.000 0.000) 4.806 6.940 ( -1.058 0.000 0.000) 1.058 6.940 ( 1.058 0.000 0.000) 1.058 7.463 ( -7.186 0.000 0.000) 7.186 7.463 ( 7.186 0.000 0.000) 7.186 7.884 ( -1.209 0.000 0.000) 1.209 7.884 ( 1.209 0.000 0.000) 1.209 8.330 ( -3.666 0.000 0.000) 3.666 8.330 ( 3.666 0.000 0.000) 3.666 8.433 ( -6.154 0.000 0.000) 6.154 8.433 ( 6.154 0.000 0.000) 6.154 8.674 ( -6.635 0.000 0.000) 6.635 8.674 ( 6.635 0.000 0.000) 6.635 8.846 ( -1.625 0.000 0.000) 1.625 8.846 ( 1.625 0.000 0.000) 1.625 9.019 ( -0.808 0.000 0.000) 0.808 9.019 ( 0.808 0.000 0.000) 0.808 9.132 ( -20.438 0.000 0.000) 20.438 9.132 ( 20.438 0.000 0.000) 20.438 10.180 ( -2.459 0.000 0.000) 2.459 10.180 ( 2.459 0.000 0.000) 2.459 10.208 ( -3.038 0.000 0.000) 3.038 10.208 ( 3.038 0.000 0.000) 3.038 10.538 ( -4.931 0.000 0.000) 4.931 10.538 ( 4.931 0.000 0.000) 4.931 10.620 ( -5.780 0.000 0.000) 5.780 10.620 ( 5.780 0.000 0.000) 5.780 10.980 ( -0.762 0.000 0.000) 0.762 10.980 ( 0.762 0.000 0.000) 0.762 11.620 ( -12.502 0.000 0.000) 12.502 11.620 ( 12.502 0.000 0.000) 12.502 12.178 ( -3.669 0.000 0.000) 3.669 12.178 ( 3.669 0.000 0.000) 3.669 12.269 ( -3.792 0.000 0.000) 3.792 12.269 ( 3.792 0.000 0.000) 3.792 13.364 ( -0.498 0.000 0.000) 0.498 13.364 ( 0.498 0.000 0.000) 0.498 13.494 ( -4.086 0.000 0.000) 4.086 13.494 ( 4.086 0.000 0.000) 4.086 13.654 ( -7.046 0.000 0.000) 7.046 13.654 ( 7.046 0.000 0.000) 7.046 18.975 ( -2.870 0.000 0.000) 2.870 18.975 ( 2.870 0.000 0.000) 2.870 19.424 ( -1.018 0.000 0.000) 1.018 19.424 ( 1.018 0.000 0.000) 1.018 19.808 ( -2.047 0.000 0.000) 2.047 19.808 ( 2.047 0.000 0.000) 2.047 20.981 ( -0.096 0.000 0.000) 0.096 20.981 ( 0.096 0.000 0.000) 0.096 21.169 ( -0.457 0.000 0.000) 0.457 21.169 ( 0.457 0.000 0.000) 0.457 21.343 ( -1.715 0.000 0.000) 1.715 21.343 ( 1.715 0.000 0.000) 1.715 21.591 ( -1.037 0.000 0.000) 1.037 21.591 ( 1.037 0.000 0.000) 1.037 21.742 ( -0.909 0.000 0.000) 0.909 21.742 ( 0.909 0.000 0.000) 0.909 ======================= Grid point 5 (4/72) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 0.000 34.305 0.000) 34.305 0.784 ( 0.000 37.627 0.000) 37.627 1.341 ( 0.000 61.822 0.000) 61.822 2.247 ( 0.000 21.125 0.000) 21.125 2.857 ( 0.000 2.790 0.000) 2.790 3.066 ( 0.000 -4.473 0.000) 4.473 3.179 ( 0.000 -5.216 0.000) 5.216 3.675 ( 0.000 -9.836 0.000) 9.836 3.801 ( 0.000 2.468 0.000) 2.468 4.123 ( 0.000 8.424 0.000) 8.424 4.135 ( 0.000 -4.807 0.000) 4.807 4.213 ( 0.000 23.198 0.000) 23.198 4.214 ( 0.000 12.675 0.000) 12.675 4.892 ( 0.000 -7.016 0.000) 7.016 5.116 ( 0.000 13.010 0.000) 13.010 5.193 ( 0.000 -14.027 0.000) 14.027 5.300 ( 0.000 -7.015 0.000) 7.015 5.426 ( 0.000 -10.243 0.000) 10.243 5.551 ( 0.000 -10.017 0.000) 10.017 5.805 ( 0.000 -4.158 0.000) 4.158 5.843 ( 0.000 2.813 0.000) 2.813 6.271 ( 0.000 2.456 0.000) 2.456 6.359 ( 0.000 5.209 0.000) 5.209 6.435 ( 0.000 10.743 0.000) 10.743 6.455 ( 0.000 -13.017 0.000) 13.017 6.729 ( 0.000 10.736 0.000) 10.736 6.745 ( 0.000 3.100 0.000) 3.100 6.835 ( 0.000 -1.213 0.000) 1.213 7.107 ( 0.000 0.177 0.000) 0.177 7.211 ( 0.000 -2.823 0.000) 2.823 7.325 ( 0.000 3.427 0.000) 3.427 7.401 ( 0.000 -11.643 0.000) 11.643 7.622 ( 0.000 0.581 0.000) 0.581 7.961 ( 0.000 7.147 0.000) 7.147 8.154 ( 0.000 1.789 0.000) 1.789 8.250 ( 0.000 -7.636 0.000) 7.636 8.457 ( 0.000 -0.351 0.000) 0.351 8.499 ( 0.000 9.847 0.000) 9.847 8.499 ( 0.000 -8.578 0.000) 8.578 8.593 ( 0.000 -1.523 0.000) 1.523 8.676 ( 0.000 9.411 0.000) 9.411 8.909 ( 0.000 2.166 0.000) 2.166 8.987 ( 0.000 -0.979 0.000) 0.979 8.989 ( 0.000 2.055 0.000) 2.055 9.064 ( 0.000 0.269 0.000) 0.269 9.158 ( 0.000 -4.879 0.000) 4.879 10.068 ( 0.000 -7.479 0.000) 7.479 10.136 ( 0.000 1.833 0.000) 1.833 10.208 ( 0.000 -6.502 0.000) 6.502 10.302 ( 0.000 -4.214 0.000) 4.214 10.434 ( 0.000 1.127 0.000) 1.127 10.583 ( 0.000 -7.761 0.000) 7.761 10.733 ( 0.000 0.186 0.000) 0.186 10.858 ( 0.000 4.405 0.000) 4.405 10.886 ( 0.000 -0.308 0.000) 0.308 10.953 ( 0.000 0.401 0.000) 0.401 11.203 ( 0.000 -5.604 0.000) 5.604 11.904 ( 0.000 -0.161 0.000) 0.161 12.118 ( 0.000 -1.000 0.000) 1.000 12.135 ( 0.000 -4.551 0.000) 4.551 12.322 ( 0.000 5.672 0.000) 5.672 12.463 ( 0.000 -2.460 0.000) 2.460 13.124 ( 0.000 -4.973 0.000) 4.973 13.333 ( 0.000 -0.699 0.000) 0.699 13.439 ( 0.000 5.383 0.000) 5.383 13.654 ( 0.000 4.039 0.000) 4.039 13.752 ( 0.000 1.975 0.000) 1.975 13.843 ( 0.000 -1.292 0.000) 1.292 18.897 ( 0.000 0.337 0.000) 0.337 19.043 ( 0.000 -0.725 0.000) 0.725 19.270 ( 0.000 -7.614 0.000) 7.614 19.378 ( 0.000 -6.494 0.000) 6.494 19.891 ( 0.000 12.660 0.000) 12.660 20.024 ( 0.000 12.593 0.000) 12.593 21.029 ( 0.000 3.303 0.000) 3.303 21.114 ( 0.000 -2.710 0.000) 2.710 21.169 ( 0.000 -0.004 0.000) 0.004 21.264 ( 0.000 2.072 0.000) 2.072 21.344 ( 0.000 1.114 0.000) 1.114 21.455 ( 0.000 -0.354 0.000) 0.354 21.477 ( 0.000 -0.887 0.000) 0.887 21.580 ( 0.000 -1.491 0.000) 1.491 21.697 ( 0.000 -3.358 0.000) 3.358 21.774 ( 0.000 -2.918 0.000) 2.918 ======================= Grid point 6 (5/72) ======================= q-point: ( 0.25 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 22.114 21.394 0.000) 30.769 1.152 ( 27.598 24.869 0.000) 37.150 1.866 ( 37.362 43.867 0.000) 57.621 2.077 ( -17.136 14.535 0.000) 22.470 2.511 ( -26.939 7.379 0.000) 27.931 2.954 ( 1.394 0.655 0.000) 1.540 3.407 ( 4.231 -6.226 0.000) 7.527 3.595 ( -8.201 -4.399 0.000) 9.306 3.852 ( -17.524 21.046 0.000) 27.387 3.869 ( 0.254 -0.807 0.000) 0.846 4.171 ( -1.474 2.690 0.000) 3.068 4.205 ( 3.682 8.020 0.000) 8.825 4.246 ( 9.937 3.892 0.000) 10.672 4.883 ( -4.758 -12.082 0.000) 12.985 5.059 ( -1.861 5.820 0.000) 6.111 5.240 ( -4.979 -12.135 0.000) 13.117 5.250 ( 4.375 -4.337 0.000) 6.160 5.448 ( -2.030 1.111 0.000) 2.314 5.678 ( 0.592 -1.761 0.000) 1.858 5.679 ( 8.537 -9.616 0.000) 12.858 6.044 ( 4.944 -5.050 0.000) 7.067 6.176 ( -8.148 -1.970 0.000) 8.383 6.362 ( 1.106 13.152 0.000) 13.199 6.416 ( 2.686 5.283 0.000) 5.927 6.420 ( -2.147 -10.486 0.000) 10.704 6.645 ( -3.840 7.415 0.000) 8.350 6.766 ( 2.386 3.071 0.000) 3.889 6.969 ( 5.485 2.109 0.000) 5.877 7.044 ( -4.371 5.896 0.000) 7.339 7.129 ( -10.885 2.491 0.000) 11.166 7.288 ( 5.241 -0.470 0.000) 5.262 7.406 ( 0.964 -11.905 0.000) 11.944 7.765 ( 5.613 -5.515 0.000) 7.869 7.918 ( -3.228 4.658 0.000) 5.667 8.186 ( 3.797 -0.696 0.000) 3.860 8.303 ( 2.667 -5.952 0.000) 6.522 8.442 ( 1.654 8.032 0.000) 8.201 8.479 ( 3.032 -2.550 0.000) 3.962 8.556 ( -2.263 0.837 0.000) 2.413 8.677 ( 1.315 -6.906 0.000) 7.030 8.802 ( 9.552 5.130 0.000) 10.843 8.882 ( -0.922 2.398 0.000) 2.569 8.983 ( -3.851 2.996 0.000) 4.879 9.025 ( 0.539 0.878 0.000) 1.030 9.029 ( 2.679 2.715 0.000) 3.815 9.249 ( 1.572 -15.416 0.000) 15.496 10.058 ( 0.061 -8.308 0.000) 8.309 10.177 ( -2.864 -7.971 0.000) 8.470 10.181 ( 3.143 1.234 0.000) 3.377 10.262 ( -2.457 -1.040 0.000) 2.668 10.431 ( -0.646 1.158 0.000) 1.325 10.545 ( -3.250 -6.881 0.000) 7.610 10.703 ( -4.533 10.673 0.000) 11.596 10.733 ( -0.631 1.478 0.000) 1.607 10.930 ( 0.540 -3.195 0.000) 3.241 10.936 ( -0.766 -1.780 0.000) 1.938 11.325 ( 10.024 -3.855 0.000) 10.740 11.862 ( -7.638 -0.737 0.000) 7.673 12.096 ( 1.396 -1.113 0.000) 1.786 12.159 ( 1.859 -5.556 0.000) 5.859 12.297 ( -1.995 6.427 0.000) 6.729 12.370 ( -5.303 0.159 0.000) 5.306 13.210 ( 5.633 -5.836 0.000) 8.111 13.315 ( -0.946 -1.990 0.000) 2.204 13.494 ( 3.918 5.492 0.000) 6.746 13.581 ( -2.400 4.737 0.000) 5.310 13.715 ( -2.363 5.807 0.000) 6.270 13.793 ( -4.256 -0.457 0.000) 4.280 18.921 ( 2.006 0.347 0.000) 2.036 19.024 ( -1.673 -0.389 0.000) 1.718 19.319 ( 2.521 -7.815 0.000) 8.211 19.373 ( -0.434 -6.311 0.000) 6.326 19.902 ( 0.994 12.357 0.000) 12.397 19.983 ( -2.534 12.948 0.000) 13.193 21.031 ( 0.237 3.484 0.000) 3.492 21.099 ( -2.847 1.608 0.000) 3.270 21.159 ( -2.150 3.681 0.000) 4.263 21.169 ( -0.080 -0.187 0.000) 0.204 21.333 ( -0.049 1.120 0.000) 1.121 21.393 ( -2.841 -0.296 0.000) 2.857 21.540 ( 2.811 -0.772 0.000) 2.915 21.584 ( 0.189 -1.422 0.000) 1.434 21.698 ( 0.274 -3.131 0.000) 3.143 21.754 ( -1.516 -1.900 0.000) 2.431 ======================= Grid point 7 (6/72) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( -25.839 10.440 0.000) 27.869 1.533 ( 25.839 10.440 0.000) 27.869 1.848 ( -29.950 14.543 0.000) 33.295 1.848 ( 29.950 14.543 0.000) 33.295 2.712 ( -33.813 21.532 0.000) 40.087 2.712 ( 33.813 21.532 0.000) 40.087 3.356 ( -9.270 5.265 0.000) 10.661 3.356 ( 9.270 5.265 0.000) 10.661 3.810 ( -4.579 -1.756 0.000) 4.904 3.810 ( 4.579 -1.756 0.000) 4.904 4.174 ( -1.904 8.712 0.000) 8.917 4.174 ( 1.904 8.712 0.000) 8.917 4.620 ( -16.813 -10.793 0.000) 19.978 4.620 ( 16.813 -10.793 0.000) 19.978 5.118 ( -5.408 -1.010 0.000) 5.501 5.118 ( 5.408 -1.010 0.000) 5.501 5.349 ( -4.630 -0.013 0.000) 4.630 5.349 ( 4.630 -0.013 0.000) 4.630 5.761 ( -2.758 -6.576 0.000) 7.131 5.761 ( 2.758 -6.576 0.000) 7.131 6.064 ( -0.200 -2.722 0.000) 2.730 6.064 ( 0.200 -2.722 0.000) 2.730 6.422 ( -0.395 -3.402 0.000) 3.425 6.422 ( 0.395 -3.402 0.000) 3.425 6.511 ( -8.002 8.333 0.000) 11.553 6.511 ( 8.002 8.333 0.000) 11.553 6.860 ( -7.136 5.620 0.000) 9.083 6.860 ( 7.136 5.620 0.000) 9.083 7.028 ( -1.646 4.349 0.000) 4.650 7.028 ( 1.646 4.349 0.000) 4.650 7.399 ( -3.082 -6.026 0.000) 6.768 7.399 ( 3.082 -6.026 0.000) 6.768 7.848 ( -2.939 -1.809 0.000) 3.451 7.848 ( 2.939 -1.809 0.000) 3.451 8.285 ( -3.837 -3.079 0.000) 4.920 8.285 ( 3.837 -3.079 0.000) 4.920 8.497 ( -2.776 4.285 0.000) 5.106 8.497 ( 2.776 4.285 0.000) 5.106 8.604 ( -6.244 -5.762 0.000) 8.497 8.604 ( 6.244 -5.762 0.000) 8.497 8.902 ( -2.720 3.624 0.000) 4.531 8.902 ( 2.720 3.624 0.000) 4.531 8.998 ( -4.546 -0.626 0.000) 4.588 8.998 ( 4.546 -0.626 0.000) 4.588 9.133 ( -8.414 -1.422 0.000) 8.533 9.133 ( 8.414 -1.422 0.000) 8.533 10.099 ( -3.386 -8.836 0.000) 9.462 10.099 ( 3.386 -8.836 0.000) 9.462 10.225 ( -1.111 1.835 0.000) 2.145 10.225 ( 1.111 1.835 0.000) 2.145 10.459 ( -3.637 -3.594 0.000) 5.113 10.459 ( 3.637 -3.594 0.000) 5.113 10.698 ( -2.009 5.336 0.000) 5.701 10.698 ( 2.009 5.336 0.000) 5.701 10.932 ( -0.125 -3.297 0.000) 3.299 10.932 ( 0.125 -3.297 0.000) 3.299 11.598 ( -13.733 -2.149 0.000) 13.900 11.598 ( 13.733 -2.149 0.000) 13.900 12.166 ( -2.675 -4.683 0.000) 5.393 12.166 ( 2.675 -4.683 0.000) 5.393 12.282 ( -2.166 4.781 0.000) 5.249 12.282 ( 2.166 4.781 0.000) 5.249 13.293 ( -1.629 -4.729 0.000) 5.002 13.293 ( 1.629 -4.729 0.000) 5.002 13.569 ( -1.604 4.384 0.000) 4.669 13.569 ( 1.604 4.384 0.000) 4.669 13.695 ( -2.595 3.447 0.000) 4.315 13.695 ( 2.595 3.447 0.000) 4.315 18.975 ( -2.607 0.159 0.000) 2.612 18.975 ( 2.607 0.159 0.000) 2.612 19.357 ( -1.071 -6.389 0.000) 6.478 19.357 ( 1.071 -6.389 0.000) 6.478 19.934 ( -1.870 12.154 0.000) 12.297 19.934 ( 1.870 12.154 0.000) 12.297 21.045 ( -1.289 4.181 0.000) 4.375 21.045 ( 1.289 4.181 0.000) 4.375 21.162 ( -0.598 -0.407 0.000) 0.724 21.162 ( 0.598 -0.407 0.000) 0.724 21.346 ( -1.323 0.342 0.000) 1.367 21.346 ( 1.323 0.342 0.000) 1.367 21.580 ( -0.810 -1.101 0.000) 1.367 21.580 ( 0.810 -1.101 0.000) 1.367 21.717 ( -1.499 -2.356 0.000) 2.792 21.717 ( 1.499 -2.356 0.000) 2.792 ======================= Grid point 10 (7/72) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 0.000 33.419 0.000) 33.419 1.594 ( 0.000 38.584 0.000) 38.584 2.579 ( 0.000 53.383 0.000) 53.383 2.775 ( 0.000 22.457 0.000) 22.457 2.983 ( 0.000 9.439 0.000) 9.439 3.011 ( 0.000 4.357 0.000) 4.357 3.072 ( 0.000 -4.588 0.000) 4.588 3.321 ( 0.000 -21.203 0.000) 21.203 3.839 ( 0.000 -0.465 0.000) 0.465 3.845 ( 0.000 -23.502 0.000) 23.502 4.381 ( 0.000 12.627 0.000) 12.627 4.503 ( 0.000 11.163 0.000) 11.163 4.697 ( 0.000 -9.874 0.000) 9.874 4.793 ( 0.000 2.570 0.000) 2.570 4.793 ( 0.000 6.498 0.000) 6.498 5.096 ( 0.000 -11.713 0.000) 11.713 5.174 ( 0.000 -7.277 0.000) 7.277 5.526 ( 0.000 6.525 0.000) 6.525 5.528 ( 0.000 20.717 0.000) 20.717 5.674 ( 0.000 -8.373 0.000) 8.373 6.036 ( 0.000 9.193 0.000) 9.193 6.108 ( 0.000 -16.857 0.000) 16.857 6.227 ( 0.000 -3.582 0.000) 3.582 6.419 ( 0.000 -0.337 0.000) 0.337 6.599 ( 0.000 2.832 0.000) 2.832 6.783 ( 0.000 -3.757 0.000) 3.757 6.854 ( 0.000 3.831 0.000) 3.831 6.913 ( 0.000 11.807 0.000) 11.807 7.115 ( 0.000 0.052 0.000) 0.052 7.161 ( 0.000 -1.135 0.000) 1.135 7.226 ( 0.000 -4.599 0.000) 4.599 7.478 ( 0.000 9.229 0.000) 9.229 7.609 ( 0.000 -2.097 0.000) 2.097 8.013 ( 0.000 -2.427 0.000) 2.427 8.043 ( 0.000 -11.040 0.000) 11.040 8.230 ( 0.000 -16.344 0.000) 16.344 8.243 ( 0.000 7.123 0.000) 7.123 8.480 ( 0.000 2.078 0.000) 2.078 8.556 ( 0.000 -1.748 0.000) 1.748 8.764 ( 0.000 14.457 0.000) 14.457 8.897 ( 0.000 9.535 0.000) 9.535 8.931 ( 0.000 1.154 0.000) 1.154 8.932 ( 0.000 -6.311 0.000) 6.311 9.028 ( 0.000 1.210 0.000) 1.210 9.054 ( 0.000 -2.538 0.000) 2.538 9.077 ( 0.000 1.102 0.000) 1.102 9.834 ( 0.000 -14.041 0.000) 14.041 9.919 ( 0.000 -18.503 0.000) 18.503 10.197 ( 0.000 3.714 0.000) 3.714 10.281 ( 0.000 0.934 0.000) 0.934 10.439 ( 0.000 -4.491 0.000) 4.491 10.440 ( 0.000 -1.109 0.000) 1.109 10.753 ( 0.000 2.078 0.000) 2.078 10.900 ( 0.000 2.054 0.000) 2.054 10.960 ( 0.000 4.373 0.000) 4.373 11.008 ( 0.000 5.634 0.000) 5.634 11.065 ( 0.000 -6.742 0.000) 6.742 11.899 ( 0.000 -0.298 0.000) 0.298 11.926 ( 0.000 -13.912 0.000) 13.912 12.057 ( 0.000 -4.751 0.000) 4.751 12.461 ( 0.000 3.256 0.000) 3.256 12.539 ( 0.000 13.039 0.000) 13.039 12.981 ( 0.000 -8.257 0.000) 8.257 13.271 ( 0.000 -5.682 0.000) 5.682 13.572 ( 0.000 6.533 0.000) 6.533 13.748 ( 0.000 4.214 0.000) 4.214 13.799 ( 0.000 2.117 0.000) 2.117 13.813 ( 0.000 -1.492 0.000) 1.492 18.910 ( 0.000 0.970 0.000) 0.970 19.038 ( 0.000 0.341 0.000) 0.341 19.116 ( 0.000 -6.372 0.000) 6.372 19.230 ( 0.000 -6.540 0.000) 6.540 20.227 ( 0.000 17.786 0.000) 17.786 20.322 ( 0.000 14.647 0.000) 14.647 21.024 ( 0.000 -5.889 0.000) 5.889 21.050 ( 0.000 -3.076 0.000) 3.076 21.202 ( 0.000 3.828 0.000) 3.828 21.328 ( 0.000 3.881 0.000) 3.881 21.379 ( 0.000 2.170 0.000) 2.170 21.444 ( 0.000 -0.504 0.000) 0.504 21.450 ( 0.000 -1.732 0.000) 1.732 21.537 ( 0.000 -2.469 0.000) 2.469 21.603 ( 0.000 -5.144 0.000) 5.144 21.687 ( 0.000 -5.193 0.000) 5.193 ======================= Grid point 11 (8/72) ======================= q-point: ( 0.25 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 8.683 29.737 0.000) 30.978 1.791 ( 16.425 33.642 0.000) 37.437 2.392 ( -23.571 13.268 0.000) 27.049 2.714 ( -11.522 19.217 0.000) 22.407 2.881 ( 13.052 40.318 0.000) 42.377 3.060 ( 4.405 2.146 0.000) 4.900 3.284 ( -3.413 -20.159 0.000) 20.446 3.301 ( 9.121 4.499 0.000) 10.171 3.867 ( 1.741 -20.001 0.000) 20.076 3.896 ( 3.013 -4.264 0.000) 5.221 4.313 ( -3.215 9.584 0.000) 10.109 4.495 ( -2.197 9.611 0.000) 9.859 4.500 ( -14.269 19.917 0.000) 24.501 4.684 ( -7.941 -11.397 0.000) 13.890 4.851 ( 3.673 -3.528 0.000) 5.093 4.954 ( -3.479 -11.017 0.000) 11.554 5.378 ( 8.993 -4.054 0.000) 9.864 5.504 ( 0.145 12.501 0.000) 12.502 5.652 ( 7.452 9.735 0.000) 12.260 5.705 ( 1.952 -2.850 0.000) 3.454 6.030 ( -0.753 4.582 0.000) 4.643 6.126 ( -7.809 -2.269 0.000) 8.132 6.147 ( 3.807 -12.739 0.000) 13.296 6.407 ( -2.508 -4.098 0.000) 4.804 6.566 ( 0.795 5.451 0.000) 5.509 6.757 ( -5.044 3.900 0.000) 6.376 6.930 ( 3.553 5.905 0.000) 6.891 6.969 ( 9.509 0.339 0.000) 9.515 7.107 ( -0.916 2.528 0.000) 2.689 7.202 ( -1.130 -4.969 0.000) 5.096 7.230 ( 1.810 -5.054 0.000) 5.368 7.287 ( -10.706 8.472 0.000) 13.652 7.696 ( 5.016 -1.080 0.000) 5.131 7.961 ( -4.590 -1.282 0.000) 4.765 8.118 ( 5.507 -10.709 0.000) 12.042 8.191 ( 0.444 -1.130 0.000) 1.214 8.396 ( 6.218 -8.928 0.000) 10.880 8.454 ( -1.364 0.164 0.000) 1.374 8.564 ( 0.475 -0.087 0.000) 0.483 8.707 ( -5.017 6.978 0.000) 8.595 8.898 ( 0.077 1.348 0.000) 1.350 8.957 ( 0.974 -4.825 0.000) 4.922 8.958 ( 3.272 6.974 0.000) 7.703 9.053 ( -0.319 0.821 0.000) 0.881 9.066 ( 2.229 0.779 0.000) 2.361 9.071 ( 0.469 0.624 0.000) 0.780 9.819 ( -0.817 -14.106 0.000) 14.130 9.888 ( -2.577 -17.830 0.000) 18.015 10.218 ( 1.704 2.688 0.000) 3.182 10.274 ( -0.567 1.305 0.000) 1.423 10.435 ( -0.331 -2.775 0.000) 2.794 10.443 ( -0.084 -0.832 0.000) 0.836 10.777 ( 1.842 2.716 0.000) 3.281 10.880 ( -2.447 4.781 0.000) 5.371 10.914 ( -2.220 3.093 0.000) 3.808 10.921 ( -3.024 0.629 0.000) 3.089 11.250 ( 11.794 -1.748 0.000) 11.923 11.828 ( -8.790 -1.799 0.000) 8.972 11.950 ( 1.879 -13.210 0.000) 13.343 12.014 ( -1.400 -6.179 0.000) 6.335 12.438 ( -0.755 6.533 0.000) 6.576 12.514 ( -2.152 12.606 0.000) 12.788 13.054 ( 5.253 -8.782 0.000) 10.233 13.237 ( -2.663 -6.056 0.000) 6.616 13.612 ( 2.949 5.428 0.000) 6.177 13.695 ( -2.620 5.239 0.000) 5.857 13.786 ( -2.030 -0.269 0.000) 2.048 13.797 ( -1.190 2.298 0.000) 2.588 18.935 ( 2.030 1.034 0.000) 2.278 19.025 ( -1.174 0.588 0.000) 1.313 19.154 ( 2.694 -6.888 0.000) 7.396 19.226 ( -0.433 -6.575 0.000) 6.590 20.235 ( 0.771 17.678 0.000) 17.695 20.302 ( -1.635 15.751 0.000) 15.836 21.033 ( 0.716 -5.646 0.000) 5.691 21.050 ( -0.000 -3.378 0.000) 3.378 21.200 ( -0.062 3.909 0.000) 3.910 21.269 ( -3.904 5.105 0.000) 6.426 21.367 ( -0.727 1.947 0.000) 2.078 21.387 ( -2.115 -0.183 0.000) 2.123 21.512 ( 2.526 -1.731 0.000) 3.063 21.542 ( 0.317 -2.357 0.000) 2.378 21.609 ( 0.684 -5.029 0.000) 5.075 21.678 ( -1.050 -4.962 0.000) 5.072 ======================= Grid point 12 (9/72) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( -20.733 19.367 0.000) 28.372 1.862 ( 20.733 19.367 0.000) 28.372 2.260 ( -22.359 23.720 0.000) 32.597 2.260 ( 22.359 23.720 0.000) 32.597 3.177 ( -5.476 -9.595 0.000) 11.048 3.177 ( 5.476 -9.595 0.000) 11.048 3.284 ( -12.878 20.877 0.000) 24.529 3.284 ( 12.878 20.877 0.000) 24.529 3.895 ( -1.493 -6.148 0.000) 6.327 3.895 ( 1.493 -6.148 0.000) 6.327 4.302 ( -2.002 8.393 0.000) 8.628 4.302 ( 2.002 8.393 0.000) 8.628 4.499 ( -5.778 1.148 0.000) 5.891 4.499 ( 5.778 1.148 0.000) 5.891 4.922 ( -1.687 -7.962 0.000) 8.139 4.922 ( 1.687 -7.962 0.000) 8.139 5.499 ( -1.791 4.730 0.000) 5.058 5.499 ( 1.791 4.730 0.000) 5.058 5.749 ( -0.730 6.083 0.000) 6.127 5.749 ( 0.730 6.083 0.000) 6.127 6.000 ( -0.614 -1.679 0.000) 1.788 6.000 ( 0.614 -1.679 0.000) 1.788 6.290 ( -7.544 -7.230 0.000) 10.449 6.290 ( 7.544 -7.230 0.000) 10.449 6.648 ( -5.362 4.337 0.000) 6.896 6.648 ( 5.362 4.337 0.000) 6.896 7.030 ( -6.725 6.491 0.000) 9.347 7.030 ( 6.725 6.491 0.000) 9.347 7.104 ( -2.194 3.111 0.000) 3.807 7.104 ( 2.194 3.111 0.000) 3.807 7.237 ( -3.257 -6.991 0.000) 7.712 7.237 ( 3.257 -6.991 0.000) 7.712 7.827 ( -6.774 -0.559 0.000) 6.797 7.827 ( 6.774 -0.559 0.000) 6.797 8.201 ( -0.862 -6.017 0.000) 6.079 8.201 ( 0.862 -6.017 0.000) 6.079 8.455 ( -0.524 -5.477 0.000) 5.502 8.455 ( 0.524 -5.477 0.000) 5.502 8.593 ( -3.388 2.455 0.000) 4.184 8.593 ( 3.388 2.455 0.000) 4.184 8.929 ( -2.404 -0.723 0.000) 2.510 8.929 ( 2.404 -0.723 0.000) 2.510 9.029 ( -2.325 3.790 0.000) 4.446 9.029 ( 2.325 3.790 0.000) 4.446 9.093 ( -0.164 -0.556 0.000) 0.580 9.093 ( 0.164 -0.556 0.000) 0.580 9.829 ( -1.995 -15.802 0.000) 15.928 9.829 ( 1.995 -15.802 0.000) 15.928 10.255 ( -1.288 1.441 0.000) 1.933 10.255 ( 1.288 1.441 0.000) 1.933 10.434 ( -0.418 -0.273 0.000) 0.499 10.434 ( 0.418 -0.273 0.000) 0.499 10.820 ( -2.147 5.476 0.000) 5.882 10.820 ( 2.147 5.476 0.000) 5.882 10.892 ( -0.125 0.515 0.000) 0.530 10.892 ( 0.125 0.515 0.000) 0.530 11.548 ( -14.483 -1.717 0.000) 14.585 11.548 ( 14.483 -1.717 0.000) 14.585 11.992 ( -1.522 -10.650 0.000) 10.758 11.992 ( 1.522 -10.650 0.000) 10.758 12.458 ( -2.326 10.766 0.000) 11.014 12.458 ( 2.326 10.766 0.000) 11.014 13.163 ( -4.160 -7.902 0.000) 8.930 13.163 ( 4.160 -7.902 0.000) 8.930 13.663 ( -1.079 4.506 0.000) 4.633 13.663 ( 1.079 4.506 0.000) 4.633 13.762 ( -0.807 2.291 0.000) 2.429 13.762 ( 0.807 2.291 0.000) 2.429 18.986 ( -2.290 0.967 0.000) 2.486 18.986 ( 2.290 0.967 0.000) 2.486 19.205 ( -1.625 -6.817 0.000) 7.008 19.205 ( 1.625 -6.817 0.000) 7.008 20.262 ( -1.681 17.150 0.000) 17.232 20.262 ( 1.681 17.150 0.000) 17.232 21.047 ( -0.389 -4.544 0.000) 4.561 21.047 ( 0.389 -4.544 0.000) 4.561 21.209 ( -1.283 4.780 0.000) 4.949 21.209 ( 1.283 4.780 0.000) 4.949 21.360 ( -0.342 0.921 0.000) 0.982 21.360 ( 0.342 0.921 0.000) 0.982 21.544 ( -0.394 -2.162 0.000) 2.197 21.544 ( 0.394 -2.162 0.000) 2.197 21.641 ( -2.029 -4.745 0.000) 5.161 21.641 ( 2.029 -4.745 0.000) 5.161 ======================= Grid point 15 (10/72) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.138 ( 0.000 31.386 0.000) 31.386 2.398 ( 0.000 36.291 0.000) 36.291 2.765 ( 0.000 -27.266 0.000) 27.266 2.880 ( 0.000 -3.137 0.000) 3.137 2.999 ( 0.000 -1.626 0.000) 1.626 3.238 ( 0.000 -29.760 0.000) 29.760 3.247 ( 0.000 14.437 0.000) 14.437 3.447 ( 0.000 8.460 0.000) 8.460 3.509 ( 0.000 30.334 0.000) 30.334 3.894 ( 0.000 21.453 0.000) 21.453 4.141 ( 0.000 -28.873 0.000) 28.873 4.471 ( 0.000 -18.234 0.000) 18.234 4.610 ( 0.000 10.242 0.000) 10.242 4.842 ( 0.000 -11.427 0.000) 11.427 4.910 ( 0.000 6.844 0.000) 6.844 5.005 ( 0.000 0.136 0.000) 0.136 5.215 ( 0.000 9.032 0.000) 9.032 5.448 ( 0.000 -11.891 0.000) 11.891 5.834 ( 0.000 16.844 0.000) 16.844 5.878 ( 0.000 10.422 0.000) 10.422 5.919 ( 0.000 1.399 0.000) 1.399 6.058 ( 0.000 -6.756 0.000) 6.756 6.167 ( 0.000 -0.203 0.000) 0.203 6.324 ( 0.000 -9.121 0.000) 9.121 6.636 ( 0.000 1.826 0.000) 1.826 6.696 ( 0.000 -3.825 0.000) 3.825 7.008 ( 0.000 7.598 0.000) 7.598 7.095 ( 0.000 -2.071 0.000) 2.071 7.133 ( 0.000 7.053 0.000) 7.053 7.187 ( 0.000 -0.046 0.000) 0.046 7.233 ( 0.000 10.795 0.000) 10.795 7.508 ( 0.000 -9.069 0.000) 9.069 7.645 ( 0.000 6.864 0.000) 6.864 7.843 ( 0.000 -5.472 0.000) 5.472 7.861 ( 0.000 -15.740 0.000) 15.740 7.882 ( 0.000 -7.537 0.000) 7.537 8.456 ( 0.000 12.309 0.000) 12.309 8.514 ( 0.000 0.756 0.000) 0.756 8.527 ( 0.000 -0.887 0.000) 0.887 8.723 ( 0.000 -12.031 0.000) 12.031 8.961 ( 0.000 3.853 0.000) 3.853 9.027 ( 0.000 -1.563 0.000) 1.563 9.031 ( 0.000 5.233 0.000) 5.233 9.050 ( 0.000 0.636 0.000) 0.636 9.143 ( 0.000 13.065 0.000) 13.065 9.162 ( 0.000 11.847 0.000) 11.847 9.497 ( 0.000 -19.746 0.000) 19.746 9.499 ( 0.000 -16.913 0.000) 16.913 10.287 ( 0.000 4.590 0.000) 4.590 10.321 ( 0.000 2.495 0.000) 2.495 10.375 ( 0.000 -2.496 0.000) 2.496 10.382 ( 0.000 -4.066 0.000) 4.066 10.824 ( 0.000 4.428 0.000) 4.428 10.932 ( 0.000 -5.718 0.000) 5.718 10.967 ( 0.000 3.567 0.000) 3.567 11.012 ( 0.000 0.057 0.000) 0.057 11.222 ( 0.000 14.586 0.000) 14.586 11.581 ( 0.000 -17.817 0.000) 17.817 11.901 ( 0.000 0.869 0.000) 0.869 11.952 ( 0.000 -4.137 0.000) 4.137 12.592 ( 0.000 8.355 0.000) 8.355 12.788 ( 0.000 -9.609 0.000) 9.609 12.829 ( 0.000 13.613 0.000) 13.613 13.092 ( 0.000 -10.828 0.000) 10.828 13.695 ( 0.000 4.809 0.000) 4.809 13.773 ( 0.000 -2.573 0.000) 2.573 13.816 ( 0.000 1.980 0.000) 1.980 13.830 ( 0.000 0.562 0.000) 0.562 18.942 ( 0.000 2.152 0.000) 2.152 19.006 ( 0.000 -4.025 0.000) 4.025 19.060 ( 0.000 1.799 0.000) 1.799 19.119 ( 0.000 -3.911 0.000) 3.911 20.599 ( 0.000 16.499 0.000) 16.499 20.619 ( 0.000 12.994 0.000) 12.994 20.860 ( 0.000 -9.582 0.000) 9.582 20.897 ( 0.000 -11.025 0.000) 11.025 21.304 ( 0.000 5.133 0.000) 5.133 21.398 ( 0.000 -3.394 0.000) 3.394 21.415 ( 0.000 3.558 0.000) 3.558 21.445 ( 0.000 4.626 0.000) 4.626 21.447 ( 0.000 1.080 0.000) 1.080 21.480 ( 0.000 -2.869 0.000) 2.869 21.499 ( 0.000 -4.032 0.000) 4.032 21.564 ( 0.000 -6.071 0.000) 6.071 ======================= Grid point 16 (11/72) ======================= q-point: ( 0.25 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.155 ( 2.712 29.577 0.000) 29.701 2.518 ( 10.177 32.840 0.000) 34.381 2.640 ( -16.591 10.784 0.000) 19.788 2.754 ( -0.583 -26.527 0.000) 26.533 2.914 ( -6.151 -8.770 0.000) 10.712 3.110 ( -10.449 19.989 0.000) 22.555 3.281 ( 5.152 -31.787 0.000) 32.202 3.493 ( 0.963 -8.415 0.000) 8.470 3.691 ( 10.768 24.541 0.000) 26.800 3.899 ( 0.348 25.972 0.000) 25.974 4.220 ( 5.016 -24.483 0.000) 24.992 4.434 ( -5.071 -16.535 0.000) 17.295 4.564 ( -1.331 12.527 0.000) 12.598 4.796 ( 1.223 -7.769 0.000) 7.865 4.817 ( -7.106 10.195 0.000) 12.427 4.948 ( -4.243 -0.072 0.000) 4.243 5.393 ( 11.153 5.697 0.000) 12.524 5.559 ( 8.512 -8.627 0.000) 12.119 5.769 ( -5.415 14.816 0.000) 15.775 5.908 ( -0.155 5.537 0.000) 5.539 5.974 ( 4.470 0.247 0.000) 4.477 6.073 ( 1.887 -4.496 0.000) 4.876 6.113 ( -4.161 3.152 0.000) 5.220 6.277 ( -3.528 -8.332 0.000) 9.048 6.642 ( 1.766 3.484 0.000) 3.906 6.779 ( 6.422 -9.124 0.000) 11.157 6.899 ( -6.843 9.435 0.000) 11.655 7.087 ( -3.433 -7.863 0.000) 8.580 7.148 ( 1.447 6.728 0.000) 6.882 7.195 ( 0.865 1.587 0.000) 1.808 7.221 ( -1.516 8.130 0.000) 8.270 7.364 ( -7.400 -2.319 0.000) 7.754 7.735 ( 5.286 5.548 0.000) 7.663 7.877 ( -0.086 -4.253 0.000) 4.254 7.907 ( 4.386 -7.368 0.000) 8.575 7.960 ( 5.545 -15.029 0.000) 16.019 8.431 ( -1.380 8.669 0.000) 8.779 8.476 ( -2.413 1.832 0.000) 3.029 8.530 ( -0.296 -2.915 0.000) 2.930 8.640 ( -5.902 -9.727 0.000) 11.378 8.970 ( 1.102 5.430 0.000) 5.541 9.036 ( 0.066 5.150 0.000) 5.150 9.047 ( 1.627 -1.219 0.000) 2.033 9.080 ( 1.285 -0.200 0.000) 1.301 9.154 ( 0.732 10.839 0.000) 10.864 9.156 ( -0.112 11.425 0.000) 11.426 9.482 ( -1.055 -18.911 0.000) 18.941 9.483 ( -1.155 -16.814 0.000) 16.854 10.294 ( 0.638 4.291 0.000) 4.338 10.318 ( -0.228 2.934 0.000) 2.943 10.385 ( 0.588 -2.864 0.000) 2.923 10.387 ( 0.371 -4.043 0.000) 4.060 10.851 ( 2.214 3.962 0.000) 4.538 10.921 ( -0.286 -1.919 0.000) 1.940 10.953 ( -1.303 3.328 0.000) 3.574 10.986 ( -2.192 1.056 0.000) 2.434 11.330 ( 8.862 10.317 0.000) 13.601 11.630 ( 4.253 -16.021 0.000) 16.576 11.812 ( -8.473 0.865 0.000) 8.517 11.880 ( -5.156 -5.437 0.000) 7.493 12.623 ( 2.856 10.194 0.000) 10.586 12.795 ( -2.977 13.284 0.000) 13.614 12.847 ( 4.620 -10.511 0.000) 11.481 13.055 ( -3.253 -10.818 0.000) 11.296 13.713 ( 1.427 3.825 0.000) 4.082 13.770 ( -0.075 -1.563 0.000) 1.565 13.785 ( -1.977 3.004 0.000) 3.596 13.819 ( -1.310 -0.219 0.000) 1.328 18.969 ( 2.140 2.289 0.000) 3.134 19.037 ( 2.342 -4.270 0.000) 4.870 19.051 ( -0.842 1.966 0.000) 2.139 19.113 ( -0.586 -4.022 0.000) 4.065 20.603 ( 0.346 16.232 0.000) 16.236 20.619 ( -0.108 13.701 0.000) 13.701 20.870 ( 0.750 -9.814 0.000) 9.843 20.895 ( -0.170 -10.870 0.000) 10.872 21.301 ( -0.011 4.932 0.000) 4.932 21.372 ( -3.076 4.224 0.000) 5.225 21.377 ( -0.978 -1.518 0.000) 1.806 21.408 ( -2.071 1.299 0.000) 2.445 21.479 ( 1.891 -0.830 0.000) 2.066 21.500 ( 0.737 -0.701 0.000) 1.017 21.507 ( 0.740 -3.707 0.000) 3.780 21.562 ( -0.536 -5.426 0.000) 5.452 ======================= Grid point 17 (12/72) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.309 ( -11.674 22.041 0.000) 24.941 2.309 ( 11.674 22.041 0.000) 24.941 2.751 ( -2.922 -9.213 0.000) 9.665 2.751 ( 2.922 -9.213 0.000) 9.665 2.849 ( -8.182 16.446 0.000) 18.369 2.849 ( 8.182 16.446 0.000) 18.369 3.429 ( -6.336 -26.462 0.000) 27.210 3.429 ( 6.336 -26.462 0.000) 27.210 3.865 ( -4.484 23.815 0.000) 24.234 3.865 ( 4.484 23.815 0.000) 24.234 4.312 ( -4.189 -16.870 0.000) 17.382 4.312 ( 4.189 -16.870 0.000) 17.382 4.641 ( -7.454 15.758 0.000) 17.432 4.641 ( 7.454 15.758 0.000) 17.432 4.866 ( -3.359 -3.933 0.000) 5.173 4.866 ( 3.359 -3.933 0.000) 5.173 5.614 ( -8.537 8.181 0.000) 11.824 5.614 ( 8.537 8.181 0.000) 11.824 5.772 ( -9.973 -4.719 0.000) 11.033 5.772 ( 9.973 -4.719 0.000) 11.033 6.057 ( -2.193 4.809 0.000) 5.286 6.057 ( 2.193 4.809 0.000) 5.286 6.166 ( -5.996 -4.849 0.000) 7.711 6.166 ( 5.996 -4.849 0.000) 7.711 6.745 ( -6.816 6.625 0.000) 9.505 6.745 ( 6.816 6.625 0.000) 9.505 6.941 ( -7.939 -10.618 0.000) 13.258 6.941 ( 7.939 -10.618 0.000) 13.258 7.186 ( -1.507 5.603 0.000) 5.802 7.186 ( 1.507 5.603 0.000) 5.802 7.244 ( -3.907 1.415 0.000) 4.155 7.244 ( 3.907 1.415 0.000) 4.155 7.840 ( -3.489 3.086 0.000) 4.658 7.840 ( 3.489 3.086 0.000) 4.658 8.000 ( -2.306 -11.072 0.000) 11.310 8.000 ( 2.306 -11.072 0.000) 11.310 8.431 ( -1.328 2.899 0.000) 3.189 8.431 ( 1.328 2.899 0.000) 3.189 8.538 ( -2.194 -6.069 0.000) 6.453 8.538 ( 2.194 -6.069 0.000) 6.453 9.010 ( -2.159 6.392 0.000) 6.746 9.010 ( 2.159 6.392 0.000) 6.746 9.081 ( -1.013 -0.720 0.000) 1.242 9.081 ( 1.013 -0.720 0.000) 1.242 9.162 ( -0.173 9.352 0.000) 9.354 9.162 ( 0.173 9.352 0.000) 9.354 9.467 ( -0.006 -17.329 0.000) 17.329 9.467 ( 0.006 -17.329 0.000) 17.329 10.309 ( -0.581 3.628 0.000) 3.674 10.309 ( 0.581 3.628 0.000) 3.674 10.392 ( -0.030 -3.574 0.000) 3.575 10.392 ( 0.030 -3.574 0.000) 3.575 10.909 ( -2.681 3.262 0.000) 4.223 10.909 ( 2.681 3.262 0.000) 4.223 10.936 ( -1.663 1.342 0.000) 2.136 10.936 ( 1.663 1.342 0.000) 2.136 11.571 ( -12.034 4.827 0.000) 12.966 11.571 ( 12.034 4.827 0.000) 12.966 11.751 ( -6.192 -11.127 0.000) 12.734 11.751 ( 6.192 -11.127 0.000) 12.734 12.709 ( -4.439 12.298 0.000) 13.074 12.709 ( 4.439 12.298 0.000) 13.074 12.960 ( -5.103 -11.028 0.000) 12.151 12.960 ( 5.103 -11.028 0.000) 12.151 13.747 ( -1.492 3.018 0.000) 3.367 13.747 ( 1.492 3.018 0.000) 3.367 13.783 ( -1.456 -0.362 0.000) 1.501 13.783 ( 1.456 -0.362 0.000) 1.501 19.019 ( -2.077 2.268 0.000) 3.076 19.019 ( 2.077 2.268 0.000) 3.076 19.087 ( -1.861 -4.286 0.000) 4.673 19.087 ( 1.861 -4.286 0.000) 4.673 20.613 ( -0.426 15.203 0.000) 15.209 20.613 ( 0.426 15.203 0.000) 15.209 20.887 ( -0.647 -10.382 0.000) 10.403 20.887 ( 0.647 -10.382 0.000) 10.403 21.316 ( -1.598 4.721 0.000) 4.984 21.316 ( 1.598 4.721 0.000) 4.984 21.374 ( -0.790 -0.287 0.000) 0.840 21.374 ( 0.790 -0.287 0.000) 0.840 21.504 ( -0.351 -1.022 0.000) 1.081 21.504 ( 0.351 -1.022 0.000) 1.081 21.536 ( -1.626 -4.206 0.000) 4.510 21.536 ( 1.626 -4.206 0.000) 4.510 ======================= Grid point 35 (13/72) ======================= q-point: ( 0.00 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 0.000 0.000 37.991) 37.991 0.756 ( 0.000 0.000 39.137) 39.137 1.379 ( 0.000 0.000 71.221) 71.221 2.030 ( 0.000 0.000 2.669) 2.669 2.925 ( 0.000 0.000 7.915) 7.915 3.169 ( 0.000 0.000 4.128) 4.128 3.231 ( 0.000 0.000 -2.382) 2.382 3.353 ( 0.000 0.000 -25.751) 25.751 3.669 ( 0.000 0.000 -5.135) 5.135 3.901 ( 0.000 0.000 -5.682) 5.682 3.984 ( 0.000 0.000 -7.983) 7.983 4.133 ( 0.000 0.000 -3.451) 3.451 4.515 ( 0.000 0.000 27.256) 27.256 4.758 ( 0.000 0.000 -7.632) 7.632 5.022 ( 0.000 0.000 -8.351) 8.351 5.231 ( 0.000 0.000 -7.494) 7.494 5.258 ( 0.000 0.000 -21.676) 21.676 5.390 ( 0.000 0.000 -0.894) 0.894 5.627 ( 0.000 0.000 2.815) 2.815 5.895 ( 0.000 0.000 4.203) 4.203 5.910 ( 0.000 0.000 5.778) 5.778 6.045 ( 0.000 0.000 -16.145) 16.145 6.256 ( 0.000 0.000 12.831) 12.831 6.437 ( 0.000 0.000 0.871) 0.871 6.466 ( 0.000 0.000 -6.706) 6.706 6.740 ( 0.000 0.000 2.056) 2.056 6.766 ( 0.000 0.000 -7.157) 7.157 6.825 ( 0.000 0.000 15.421) 15.421 7.111 ( 0.000 0.000 2.199) 2.199 7.119 ( 0.000 0.000 0.878) 0.878 7.193 ( 0.000 0.000 -9.924) 9.924 7.616 ( 0.000 0.000 -2.141) 2.141 7.620 ( 0.000 0.000 -0.728) 0.728 7.739 ( 0.000 0.000 -1.830) 1.830 8.151 ( 0.000 0.000 0.922) 0.922 8.200 ( 0.000 0.000 -2.296) 2.296 8.442 ( 0.000 0.000 -3.314) 3.314 8.468 ( 0.000 0.000 -7.982) 7.982 8.623 ( 0.000 0.000 1.644) 1.644 8.643 ( 0.000 0.000 4.362) 4.362 8.860 ( 0.000 0.000 -1.888) 1.888 8.889 ( 0.000 0.000 -3.990) 3.990 8.970 ( 0.000 0.000 -2.666) 2.666 8.995 ( 0.000 0.000 0.252) 0.252 9.255 ( 0.000 0.000 3.457) 3.457 9.409 ( 0.000 0.000 -7.837) 7.837 10.053 ( 0.000 0.000 -8.369) 8.369 10.158 ( 0.000 0.000 4.479) 4.479 10.208 ( 0.000 0.000 -2.130) 2.130 10.232 ( 0.000 0.000 -12.122) 12.122 10.474 ( 0.000 0.000 5.095) 5.095 10.688 ( 0.000 0.000 0.385) 0.385 10.747 ( 0.000 0.000 10.561) 10.561 10.771 ( 0.000 0.000 -2.013) 2.013 10.848 ( 0.000 0.000 8.945) 8.945 11.026 ( 0.000 0.000 7.547) 7.547 11.060 ( 0.000 0.000 6.497) 6.497 11.192 ( 0.000 0.000 -7.800) 7.800 11.888 ( 0.000 0.000 -1.594) 1.594 11.977 ( 0.000 0.000 -14.566) 14.566 12.324 ( 0.000 0.000 2.819) 2.819 12.439 ( 0.000 0.000 -4.722) 4.722 13.260 ( 0.000 0.000 7.558) 7.558 13.333 ( 0.000 0.000 -4.482) 4.482 13.396 ( 0.000 0.000 6.180) 6.180 13.552 ( 0.000 0.000 -5.632) 5.632 13.922 ( 0.000 0.000 5.244) 5.244 14.797 ( 0.000 0.000 -2.527) 2.527 18.906 ( 0.000 0.000 1.254) 1.254 19.073 ( 0.000 0.000 1.860) 1.860 19.370 ( 0.000 0.000 -0.649) 0.649 19.406 ( 0.000 0.000 0.908) 0.908 19.463 ( 0.000 0.000 0.667) 0.667 19.736 ( 0.000 0.000 -1.016) 1.016 19.848 ( 0.000 0.000 -1.502) 1.502 20.956 ( 0.000 0.000 -16.008) 16.008 21.122 ( 0.000 0.000 -1.675) 1.675 21.230 ( 0.000 0.000 0.859) 0.859 21.244 ( 0.000 0.000 -0.264) 0.264 21.267 ( 0.000 0.000 -4.423) 4.423 21.535 ( 0.000 0.000 4.450) 4.450 21.730 ( 0.000 0.000 9.714) 9.714 21.877 ( 0.000 0.000 12.967) 12.967 23.344 ( 0.000 0.000 -2.327) 2.327 ======================= Grid point 36 (14/72) ======================= q-point: ( 0.25 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 25.360 0.000 23.174) 34.354 1.040 ( 23.058 0.000 25.685) 34.517 1.908 ( 38.060 0.000 51.638) 64.148 1.965 ( -9.265 0.000 6.448) 11.288 2.440 ( -30.571 0.000 0.889) 30.584 2.996 ( -0.152 0.000 0.102) 0.183 3.421 ( -2.539 0.000 -9.295) 9.636 3.495 ( -10.713 0.000 1.460) 10.812 3.660 ( 6.134 0.000 2.140) 6.496 3.904 ( 2.352 0.000 -6.558) 6.967 3.964 ( -2.320 0.000 -7.826) 8.162 4.011 ( -5.958 0.000 -4.394) 7.403 4.463 ( 3.882 0.000 10.773) 11.451 4.801 ( 4.462 0.000 -7.212) 8.480 5.017 ( -6.623 0.000 -5.500) 8.608 5.195 ( -7.266 0.000 -13.187) 15.056 5.263 ( 4.320 0.000 -8.918) 9.909 5.431 ( -0.266 0.000 -3.731) 3.741 5.616 ( 1.449 0.000 -4.504) 4.732 5.885 ( 6.137 0.000 -7.243) 9.493 5.900 ( -8.613 0.000 -12.025) 14.791 6.161 ( 9.233 0.000 7.151) 11.679 6.264 ( -8.206 0.000 2.447) 8.563 6.399 ( 8.729 0.000 8.725) 12.342 6.469 ( 0.112 0.000 -5.787) 5.788 6.709 ( -3.381 0.000 5.876) 6.779 6.838 ( 1.533 0.000 10.795) 10.903 6.874 ( 2.907 0.000 -5.101) 5.871 6.997 ( -4.804 0.000 3.712) 6.071 7.017 ( -11.457 0.000 -8.583) 14.315 7.279 ( 8.470 0.000 -0.140) 8.471 7.579 ( -3.717 0.000 -0.676) 3.778 7.719 ( 7.479 0.000 -4.723) 8.845 7.820 ( 4.378 0.000 -3.226) 5.438 8.213 ( 4.776 0.000 -0.607) 4.814 8.255 ( 4.546 0.000 -3.505) 5.740 8.432 ( -3.141 0.000 -1.319) 3.407 8.448 ( -2.048 0.000 -7.711) 7.979 8.567 ( 3.692 0.000 0.642) 3.747 8.783 ( -1.165 0.000 7.320) 7.412 8.833 ( -1.406 0.000 -1.501) 2.057 8.866 ( -1.943 0.000 -3.289) 3.821 8.967 ( 0.650 0.000 9.135) 9.158 8.984 ( 1.114 0.000 -1.659) 1.999 9.006 ( 0.468 0.000 -1.240) 1.325 9.520 ( -6.948 0.000 -5.249) 8.708 10.036 ( -0.591 0.000 -9.206) 9.225 10.107 ( -4.296 0.000 -10.385) 11.238 10.168 ( 0.835 0.000 3.509) 3.607 10.206 ( -0.312 0.000 -1.024) 1.070 10.498 ( 2.238 0.000 4.358) 4.899 10.651 ( -3.104 0.000 0.968) 3.251 10.683 ( 0.401 0.000 10.435) 10.442 10.812 ( -3.026 0.000 7.292) 7.895 11.033 ( 0.523 0.000 7.403) 7.421 11.057 ( -0.326 0.000 6.681) 6.689 11.313 ( 9.982 0.000 -5.170) 11.241 11.435 ( 28.481 0.000 -33.184) 43.731 11.817 ( -7.385 0.000 -5.032) 8.936 11.977 ( -0.364 0.000 -14.227) 14.232 12.284 ( -2.998 0.000 0.873) 3.123 12.363 ( -4.485 0.000 -0.942) 4.582 13.344 ( 5.778 0.000 6.109) 8.409 13.367 ( 2.864 0.000 -4.681) 5.487 13.427 ( 2.521 0.000 7.668) 8.072 13.521 ( -2.659 0.000 -5.489) 6.099 13.876 ( -3.329 0.000 7.554) 8.255 14.202 ( -25.978 0.000 27.576) 37.885 18.930 ( 2.179 0.000 1.325) 2.551 19.053 ( -2.135 0.000 2.161) 3.038 19.413 ( 0.606 0.000 0.876) 1.065 19.453 ( -0.839 0.000 0.706) 1.096 19.755 ( 1.539 0.000 -1.092) 1.887 19.833 ( -1.297 0.000 -1.434) 1.934 20.057 ( 33.522 0.000 -35.575) 48.881 20.845 ( -8.944 0.000 -18.509) 20.556 21.130 ( 0.866 0.000 -1.448) 1.687 21.195 ( -1.798 0.000 -0.363) 1.834 21.269 ( 1.659 0.000 -1.157) 2.023 21.306 ( 1.267 0.000 -3.205) 3.447 21.567 ( 2.823 0.000 4.591) 5.389 21.702 ( -2.249 0.000 7.597) 7.923 21.946 ( 6.199 0.000 17.400) 18.472 22.674 ( -33.258 0.000 33.347) 47.097 ======================= Grid point 37 (15/72) ======================= q-point: (-0.50 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( -23.406 0.000 14.437) 27.500 1.580 ( 23.406 0.000 14.437) 27.500 1.710 ( -33.280 0.000 6.491) 33.907 1.710 ( 33.280 0.000 6.491) 33.907 2.824 ( -40.531 0.000 32.464) 51.930 2.824 ( 40.531 0.000 32.464) 51.930 3.183 ( -13.466 0.000 -5.398) 14.508 3.183 ( 13.466 0.000 -5.398) 14.508 3.858 ( -7.634 0.000 -4.055) 8.644 3.858 ( 7.634 0.000 -4.055) 8.644 3.959 ( -1.414 0.000 -10.101) 10.199 3.959 ( 1.414 0.000 -10.101) 10.199 4.732 ( -16.286 0.000 -2.901) 16.543 4.732 ( 16.286 0.000 -2.901) 16.543 4.970 ( -10.538 0.000 -6.198) 12.225 4.970 ( 10.538 0.000 -6.198) 12.225 5.372 ( -4.428 0.000 -6.391) 7.775 5.372 ( 4.428 0.000 -6.391) 7.775 5.722 ( -7.172 0.000 -11.464) 13.523 5.722 ( 7.172 0.000 -11.464) 13.523 6.068 ( -8.438 0.000 -3.590) 9.170 6.068 ( 8.438 0.000 -3.590) 9.170 6.380 ( -8.610 0.000 2.366) 8.929 6.380 ( 8.610 0.000 2.366) 8.929 6.583 ( -7.524 0.000 8.880) 11.639 6.583 ( 7.524 0.000 8.880) 11.639 6.877 ( -1.041 0.000 -5.523) 5.620 6.877 ( 1.041 0.000 -5.523) 5.620 6.900 ( -3.864 0.000 5.879) 7.036 6.900 ( 3.864 0.000 5.879) 7.036 7.458 ( -7.136 0.000 -0.561) 7.158 7.458 ( 7.136 0.000 -0.561) 7.158 7.848 ( -2.598 0.000 -3.026) 3.988 7.848 ( 2.598 0.000 -3.026) 3.988 8.327 ( -5.412 0.000 -1.168) 5.536 8.327 ( 5.412 0.000 -1.168) 5.536 8.369 ( -4.991 0.000 -6.047) 7.841 8.369 ( 4.991 0.000 -6.047) 7.841 8.677 ( -5.006 0.000 0.395) 5.021 8.677 ( 5.006 0.000 0.395) 5.021 8.827 ( -1.054 0.000 -1.891) 2.165 8.827 ( 1.054 0.000 -1.891) 2.165 9.005 ( -0.560 0.000 -1.685) 1.775 9.005 ( 0.560 0.000 -1.685) 1.775 9.221 ( -16.246 0.000 5.986) 17.314 9.221 ( 16.246 0.000 5.986) 17.314 10.049 ( -1.610 0.000 -11.217) 11.331 10.049 ( 1.610 0.000 -11.217) 11.331 10.190 ( -1.034 0.000 1.351) 1.701 10.190 ( 1.034 0.000 1.351) 1.701 10.569 ( -3.898 0.000 2.546) 4.656 10.569 ( 3.898 0.000 2.546) 4.656 10.732 ( -3.592 0.000 7.666) 8.466 10.732 ( 3.592 0.000 7.666) 8.466 11.046 ( -0.610 0.000 7.061) 7.087 11.046 ( 0.610 0.000 7.061) 7.087 11.574 ( -12.350 0.000 -4.477) 13.137 11.574 ( 12.350 0.000 -4.477) 13.137 11.863 ( -11.093 0.000 -24.809) 27.176 11.863 ( 11.093 0.000 -24.809) 27.176 12.280 ( -2.844 0.000 1.505) 3.218 12.280 ( 2.844 0.000 1.505) 3.218 13.445 ( -2.401 0.000 7.049) 7.447 13.445 ( 2.401 0.000 7.049) 7.447 13.445 ( -3.891 0.000 -5.112) 6.424 13.445 ( 3.891 0.000 -5.112) 6.424 13.878 ( -6.000 0.000 16.476) 17.534 13.878 ( 6.000 0.000 16.476) 17.534 18.992 ( -3.099 0.000 1.769) 3.569 18.992 ( 3.099 0.000 1.769) 3.569 19.431 ( -0.980 0.000 0.795) 1.261 19.431 ( 0.980 0.000 0.795) 1.261 19.796 ( -1.964 0.000 -1.267) 2.337 19.796 ( 1.964 0.000 -1.267) 2.337 20.577 ( -16.137 0.000 -27.507) 31.891 20.577 ( 16.137 0.000 -27.507) 31.891 21.158 ( -1.558 0.000 -1.015) 1.860 21.158 ( 1.558 0.000 -1.015) 1.860 21.303 ( -1.189 0.000 -2.017) 2.341 21.303 ( 1.189 0.000 -2.017) 2.341 21.640 ( -3.286 0.000 5.330) 6.261 21.640 ( 3.286 0.000 5.330) 6.261 22.168 ( -14.842 0.000 26.806) 30.641 22.168 ( 14.842 0.000 26.806) 30.641 ======================= Grid point 40 (16/72) ======================= q-point: ( 0.00 0.14 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 0.000 23.067 27.205) 35.668 1.087 ( 0.000 25.810 26.665) 37.111 1.896 ( 0.000 42.449 48.873) 64.734 2.286 ( 0.000 22.160 3.860) 22.494 2.944 ( 0.000 2.561 7.417) 7.847 3.063 ( 0.000 -5.928 -11.849) 13.249 3.124 ( 0.000 -4.098 6.174) 7.410 3.626 ( 0.000 1.009 -6.918) 6.992 3.719 ( 0.000 9.547 -2.760) 9.938 3.926 ( 0.000 -4.846 -14.609) 15.392 3.931 ( 0.000 9.609 -10.318) 14.100 4.288 ( 0.000 12.391 1.405) 12.470 4.491 ( 0.000 -0.090 14.909) 14.909 4.839 ( 0.000 -5.351 -4.405) 6.931 4.985 ( 0.000 9.303 -11.557) 14.836 5.057 ( 0.000 -11.972 -11.748) 16.773 5.291 ( 0.000 -6.616 -2.570) 7.098 5.326 ( 0.000 3.606 -7.007) 7.880 5.616 ( 0.000 -10.414 3.303) 10.926 5.804 ( 0.000 1.280 3.025) 3.284 5.875 ( 0.000 -3.002 6.376) 7.048 6.149 ( 0.000 5.859 -12.005) 13.358 6.282 ( 0.000 3.233 -1.181) 3.442 6.455 ( 0.000 4.179 0.915) 4.278 6.629 ( 0.000 -11.814 3.859) 12.428 6.681 ( 0.000 6.140 -3.339) 6.989 6.800 ( 0.000 8.601 3.455) 9.269 6.821 ( 0.000 -0.343 3.174) 3.193 7.127 ( 0.000 0.907 1.947) 2.148 7.168 ( 0.000 -1.237 -4.874) 5.029 7.197 ( 0.000 5.981 -5.915) 8.412 7.330 ( 0.000 -12.719 -5.032) 13.679 7.687 ( 0.000 -1.874 3.297) 3.792 7.895 ( 0.000 8.102 -4.924) 9.481 8.148 ( 0.000 2.016 -0.219) 2.028 8.386 ( 0.000 -4.037 -5.165) 6.555 8.402 ( 0.000 9.363 -7.526) 12.012 8.539 ( 0.000 -11.766 11.285) 16.303 8.550 ( 0.000 -1.677 -0.122) 1.681 8.588 ( 0.000 4.727 -5.941) 7.592 8.693 ( 0.000 -6.902 8.917) 11.276 8.867 ( 0.000 -0.212 -3.377) 3.383 8.989 ( 0.000 1.982 -1.018) 2.228 9.014 ( 0.000 1.637 0.172) 1.646 9.116 ( 0.000 -5.791 5.473) 7.968 9.212 ( 0.000 -3.957 4.701) 6.145 9.972 ( 0.000 -7.226 -8.169) 10.906 10.061 ( 0.000 -5.688 -12.030) 13.307 10.181 ( 0.000 2.019 4.403) 4.844 10.237 ( 0.000 2.103 -1.857) 2.806 10.572 ( 0.000 -4.125 9.239) 10.118 10.582 ( 0.000 -7.711 -0.272) 7.716 10.838 ( 0.000 1.398 7.778) 7.903 10.845 ( 0.000 3.513 0.108) 3.514 10.958 ( 0.000 -3.525 4.463) 5.687 11.023 ( 0.000 0.081 7.600) 7.600 11.156 ( 0.000 -0.693 -3.351) 3.422 11.478 ( 0.000 26.536 -31.883) 41.480 11.922 ( 0.000 4.710 -4.284) 6.366 12.014 ( 0.000 2.912 -11.103) 11.479 12.282 ( 0.000 -3.267 2.739) 4.264 12.378 ( 0.000 -4.845 -6.441) 8.060 13.141 ( 0.000 -7.679 0.489) 7.695 13.361 ( 0.000 -3.507 1.881) 3.980 13.450 ( 0.000 7.175 1.655) 7.364 13.610 ( 0.000 4.769 -3.205) 5.746 13.917 ( 0.000 -0.454 5.729) 5.747 14.288 ( 0.000 -22.615 23.741) 32.788 18.907 ( 0.000 0.260 1.051) 1.083 19.064 ( 0.000 -0.581 2.052) 2.132 19.267 ( 0.000 -7.320 -0.193) 7.323 19.388 ( 0.000 -6.079 1.101) 6.178 19.875 ( 0.000 12.140 -1.636) 12.250 20.002 ( 0.000 12.017 -2.247) 12.225 20.167 ( 0.000 37.744 -37.198) 52.993 20.984 ( 0.000 1.631 -15.236) 15.323 21.116 ( 0.000 -0.543 -1.498) 1.594 21.225 ( 0.000 -0.194 -0.124) 0.230 21.260 ( 0.000 1.310 -1.687) 2.135 21.273 ( 0.000 0.652 -3.673) 3.731 21.534 ( 0.000 0.048 5.100) 5.100 21.714 ( 0.000 -1.479 9.593) 9.706 21.841 ( 0.000 -3.240 12.809) 13.212 22.735 ( 0.000 -33.838 30.369) 45.467 ======================= Grid point 41 (17/72) ======================= q-point: ( 0.25 0.14 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( 16.227 17.930 22.715) 33.178 1.347 ( 20.808 21.222 19.292) 35.434 2.152 ( -11.834 17.061 9.913) 23.008 2.301 ( 27.459 31.077 37.253) 55.746 2.505 ( -26.065 7.832 -0.417) 27.220 3.004 ( 1.184 1.909 5.223) 5.685 3.345 ( 6.009 -4.546 -5.074) 9.084 3.601 ( -5.041 -3.551 -1.277) 6.297 3.804 ( -2.380 2.870 -4.355) 5.733 3.859 ( -7.369 12.311 -5.826) 15.486 3.969 ( 7.706 5.537 -10.771) 14.354 4.218 ( -6.209 14.141 0.731) 15.462 4.361 ( -0.493 -6.406 6.676) 9.265 4.801 ( -6.702 -15.568 -7.948) 18.721 4.976 ( 3.059 9.747 -7.500) 12.673 5.157 ( 5.286 -3.789 -6.453) 9.162 5.233 ( -5.519 -5.384 -3.205) 8.350 5.361 ( -0.484 0.471 -8.082) 8.110 5.596 ( 1.652 -1.328 -2.172) 3.035 5.781 ( 0.625 -6.178 2.960) 6.879 5.973 ( 3.432 -0.749 -2.882) 4.544 6.170 ( 3.343 3.701 -7.643) 9.126 6.232 ( -7.640 -0.430 3.257) 8.317 6.388 ( 2.277 2.270 -3.331) 4.630 6.591 ( -2.452 -3.097 4.445) 5.947 6.682 ( -2.866 0.913 4.183) 5.152 6.829 ( 2.694 4.980 4.922) 7.502 6.896 ( 1.615 1.303 -5.930) 6.283 7.061 ( -4.381 1.582 -4.185) 6.262 7.083 ( -4.350 7.979 3.381) 9.696 7.284 ( 6.543 -0.328 -0.303) 6.558 7.369 ( 3.191 -12.589 -2.427) 13.212 7.756 ( 4.335 -2.898 0.099) 5.215 7.870 ( -1.908 5.346 -4.200) 7.061 8.173 ( 3.092 -0.687 -1.623) 3.559 8.365 ( -2.592 -0.325 -3.116) 4.067 8.402 ( 0.978 -0.696 -4.109) 4.280 8.490 ( -0.778 3.079 -1.714) 3.609 8.548 ( 0.229 1.269 1.538) 2.007 8.657 ( -1.009 -8.544 1.206) 8.688 8.821 ( 8.362 -0.418 0.934) 8.424 8.874 ( 2.430 0.697 -0.638) 2.607 8.974 ( -2.962 2.043 -1.043) 3.746 9.017 ( -0.043 1.113 -0.808) 1.376 9.058 ( 0.857 2.560 1.795) 3.242 9.291 ( 0.589 -13.078 2.843) 13.396 9.962 ( -0.153 -6.614 -7.654) 10.117 10.043 ( -1.884 -5.783 -10.669) 12.281 10.214 ( 2.209 1.535 3.001) 4.030 10.237 ( 0.104 2.696 -0.022) 2.698 10.525 ( -3.396 -0.506 6.423) 7.283 10.558 ( -2.380 -6.755 1.289) 7.277 10.733 ( -3.538 5.624 2.070) 6.959 10.782 ( -3.291 -1.453 3.291) 4.876 10.993 ( 1.472 -3.557 7.541) 8.467 11.030 ( 0.170 -0.563 8.734) 8.754 11.294 ( 10.409 -1.977 -2.300) 10.842 11.692 ( 13.349 12.613 -28.365) 33.791 11.829 ( -8.475 2.666 -5.663) 10.535 12.041 ( 1.175 6.200 -12.865) 14.329 12.224 ( -3.653 -5.530 0.443) 6.642 12.328 ( -3.271 -2.151 -2.210) 4.496 13.217 ( 5.244 -7.933 -0.690) 9.535 13.341 ( -0.943 -4.207 1.558) 4.584 13.511 ( 3.891 5.891 1.960) 7.327 13.590 ( -1.437 5.316 -1.225) 5.642 13.875 ( -2.871 -0.103 7.712) 8.230 14.073 ( -12.651 -7.683 22.216) 26.695 18.933 ( 2.189 0.304 1.264) 2.546 19.045 ( -1.743 -0.348 2.178) 2.811 19.321 ( 2.897 -7.886 0.185) 8.403 19.383 ( -0.485 -5.993 1.059) 6.105 19.885 ( 0.863 11.802 -1.789) 11.968 19.952 ( -2.183 12.810 -3.436) 13.441 20.399 ( 14.731 20.796 -33.462) 42.061 20.896 ( -7.196 3.650 -17.548) 19.314 21.127 ( 0.982 -0.352 -1.386) 1.735 21.192 ( -1.743 -0.280 -0.172) 1.773 21.272 ( 0.963 0.357 -2.165) 2.396 21.302 ( 0.786 -0.260 -3.199) 3.304 21.568 ( 2.757 0.098 5.107) 5.805 21.689 ( -1.974 -1.121 7.794) 8.118 21.904 ( 5.630 -3.788 16.574) 17.909 22.441 ( -18.842 -16.947 31.942) 40.774 ======================= Grid point 42 (18/72) ======================= q-point: (-0.50 0.14 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( -23.769 10.495 14.448) 29.729 1.681 ( 23.769 10.495 14.448) 29.729 1.905 ( -25.963 15.324 7.185) 30.992 1.905 ( 25.963 15.324 7.185) 30.992 2.959 ( -21.576 13.386 21.198) 33.077 2.959 ( 21.576 13.386 21.198) 33.077 3.352 ( -9.585 8.975 0.856) 13.158 3.352 ( 9.585 8.975 0.856) 13.158 3.754 ( -2.979 -2.447 -5.512) 6.727 3.754 ( 2.979 -2.447 -5.512) 6.727 4.106 ( -4.837 10.401 -7.456) 13.681 4.106 ( 4.837 10.401 -7.456) 13.681 4.564 ( -13.441 -12.701 -4.066) 18.935 4.564 ( 13.441 -12.701 -4.066) 18.935 5.092 ( -6.469 3.617 -4.025) 8.434 5.092 ( 6.469 3.617 -4.025) 8.434 5.266 ( -5.095 -2.069 -7.081) 8.965 5.266 ( 5.095 -2.069 -7.081) 8.965 5.721 ( -6.714 -1.355 -3.431) 7.660 5.721 ( 6.714 -1.355 -3.431) 7.660 6.070 ( -5.824 -1.250 -0.467) 5.975 6.070 ( 5.824 -1.250 -0.467) 5.975 6.323 ( -8.399 -1.560 -4.868) 9.832 6.323 ( 8.399 -1.560 -4.868) 9.832 6.607 ( -3.267 -0.174 4.629) 5.668 6.607 ( 3.267 -0.174 4.629) 5.668 6.873 ( -2.531 3.138 -1.507) 4.304 6.873 ( 2.531 3.138 -1.507) 4.304 7.023 ( -1.018 6.715 3.291) 7.547 7.023 ( 1.018 6.715 3.291) 7.547 7.399 ( -2.316 -5.539 -0.241) 6.008 7.399 ( 2.316 -5.539 -0.241) 6.008 7.827 ( -2.095 -1.077 -2.116) 3.166 7.827 ( 2.095 -1.077 -2.116) 3.166 8.272 ( -5.092 -3.158 -2.659) 6.555 8.272 ( 5.092 -3.158 -2.659) 6.555 8.442 ( -2.346 3.465 -4.911) 6.452 8.442 ( 2.346 3.465 -4.911) 6.452 8.607 ( -3.398 -4.187 0.378) 5.406 8.607 ( 3.398 -4.187 0.378) 5.406 8.890 ( -2.725 4.080 -1.538) 5.142 8.890 ( 2.725 4.080 -1.538) 5.142 8.997 ( -2.459 -0.684 -0.511) 2.603 8.997 ( 2.459 -0.684 -0.511) 2.603 9.178 ( -8.681 -4.119 3.284) 10.154 9.178 ( 8.681 -4.119 3.284) 10.154 9.989 ( -2.398 -5.996 -8.703) 10.838 9.989 ( 2.398 -5.996 -8.703) 10.838 10.241 ( -0.273 2.998 1.801) 3.508 10.241 ( 0.273 2.998 1.801) 3.508 10.501 ( -1.704 -3.521 3.469) 5.228 10.501 ( 1.704 -3.521 3.469) 5.228 10.725 ( -1.681 0.267 2.081) 2.688 10.725 ( 1.681 0.267 2.081) 2.688 11.019 ( -0.945 -2.001 8.756) 9.032 11.019 ( 0.945 -2.001 8.756) 9.032 11.567 ( -13.285 -1.133 -2.744) 13.612 11.567 ( 13.285 -1.133 -2.744) 13.612 11.950 ( -8.810 6.084 -21.313) 23.851 11.950 ( 8.810 6.084 -21.313) 23.851 12.243 ( -4.054 -2.109 0.446) 4.591 12.243 ( 4.054 -2.109 0.446) 4.591 13.310 ( -2.599 -7.190 -0.298) 7.652 13.310 ( 2.599 -7.190 -0.298) 7.652 13.566 ( -0.981 5.749 1.476) 6.016 13.566 ( 0.981 5.749 1.476) 6.016 13.877 ( -4.628 -0.035 13.512) 14.283 13.877 ( 4.628 -0.035 13.512) 14.283 18.992 ( -2.852 0.162 1.781) 3.366 18.992 ( 2.852 0.162 1.781) 3.366 19.365 ( -1.252 -6.301 0.829) 6.478 19.365 ( 1.252 -6.301 0.829) 6.478 19.912 ( -1.550 11.499 -2.275) 11.824 19.912 ( 1.550 11.499 -2.275) 11.824 20.692 ( -11.267 8.502 -24.772) 28.511 20.692 ( 11.267 8.502 -24.772) 28.511 21.156 ( -1.554 -0.265 -0.876) 1.804 21.156 ( 1.554 -0.265 -0.876) 1.804 21.296 ( -1.002 -0.536 -2.425) 2.679 21.296 ( 1.002 -0.536 -2.425) 2.679 21.635 ( -2.916 -0.443 5.813) 6.518 21.635 ( 2.916 -0.443 5.813) 6.518 22.095 ( -11.967 -6.394 24.306) 27.836 22.095 ( 11.967 -6.394 24.306) 27.836 ======================= Grid point 45 (19/72) ======================= q-point: ( 0.00 0.29 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 0.000 29.227 15.921) 33.282 1.708 ( 0.000 31.903 13.071) 34.477 2.821 ( 0.000 26.411 11.442) 28.783 2.845 ( 0.000 25.178 6.428) 25.986 3.034 ( 0.000 0.196 2.980) 2.986 3.062 ( 0.000 18.776 10.792) 21.657 3.071 ( 0.000 9.001 7.974) 12.026 3.347 ( 0.000 -19.105 2.295) 19.243 3.691 ( 0.000 -18.510 -12.198) 22.168 3.933 ( 0.000 4.490 8.500) 9.613 4.243 ( 0.000 8.194 -11.679) 14.267 4.487 ( 0.000 4.746 -21.722) 22.235 4.578 ( 0.000 12.170 3.095) 12.557 4.724 ( 0.000 -0.823 -5.243) 5.308 4.778 ( 0.000 -14.906 5.553) 15.907 5.024 ( 0.000 -9.728 -7.549) 12.313 5.378 ( 0.000 12.284 -8.743) 15.078 5.392 ( 0.000 -4.891 8.618) 9.909 5.501 ( 0.000 14.310 2.451) 14.519 5.817 ( 0.000 -0.612 8.267) 8.290 5.891 ( 0.000 3.487 -8.564) 9.246 6.101 ( 0.000 -12.661 -0.925) 12.695 6.302 ( 0.000 -1.337 1.518) 2.023 6.422 ( 0.000 -3.906 0.035) 3.906 6.596 ( 0.000 5.683 0.005) 5.683 6.738 ( 0.000 4.220 -5.811) 7.182 6.793 ( 0.000 -2.960 1.170) 3.183 6.994 ( 0.000 8.614 2.238) 8.900 7.103 ( 0.000 -4.439 -5.080) 6.746 7.146 ( 0.000 -0.129 -2.658) 2.661 7.173 ( 0.000 -0.384 0.336) 0.510 7.356 ( 0.000 7.072 -8.868) 11.342 7.593 ( 0.000 -7.290 -3.566) 8.116 7.966 ( 0.000 -1.902 -2.378) 3.045 8.148 ( 0.000 -11.818 3.977) 12.469 8.222 ( 0.000 -12.051 -3.659) 12.594 8.252 ( 0.000 4.851 2.453) 5.436 8.482 ( 0.000 -1.412 1.072) 1.773 8.624 ( 0.000 -0.818 5.051) 5.117 8.723 ( 0.000 11.967 -1.075) 12.015 8.748 ( 0.000 6.111 -10.241) 11.926 8.876 ( 0.000 2.984 -3.836) 4.860 9.037 ( 0.000 2.484 0.080) 2.486 9.053 ( 0.000 1.240 -0.210) 1.258 9.073 ( 0.000 0.795 1.441) 1.646 9.081 ( 0.000 -8.557 6.371) 10.669 9.769 ( 0.000 -11.518 -5.639) 12.824 9.849 ( 0.000 -15.174 -6.658) 16.570 10.240 ( 0.000 3.500 4.319) 5.559 10.285 ( 0.000 2.474 0.988) 2.664 10.451 ( 0.000 -3.490 0.992) 3.628 10.491 ( 0.000 -2.819 4.868) 5.625 10.829 ( 0.000 -0.082 6.383) 6.383 10.902 ( 0.000 -1.062 -0.580) 1.210 10.973 ( 0.000 5.900 1.670) 6.132 11.056 ( 0.000 3.800 5.302) 6.523 11.096 ( 0.000 -3.525 3.709) 5.116 11.670 ( 0.000 -3.162 -14.536) 14.876 12.028 ( 0.000 -2.150 0.536) 2.216 12.039 ( 0.000 -2.460 -2.108) 3.240 12.326 ( 0.000 2.705 -12.148) 12.446 12.340 ( 0.000 13.302 -11.429) 17.537 12.953 ( 0.000 -9.961 -2.829) 10.355 13.235 ( 0.000 -8.464 -3.786) 9.272 13.603 ( 0.000 6.880 2.720) 7.398 13.719 ( 0.000 4.776 -0.724) 4.831 13.906 ( 0.000 -0.468 6.370) 6.387 14.018 ( 0.000 -6.030 15.656) 16.777 18.919 ( 0.000 0.885 0.861) 1.235 19.060 ( 0.000 0.236 2.077) 2.090 19.120 ( 0.000 -5.958 0.602) 5.989 19.250 ( 0.000 -6.176 2.011) 6.495 20.198 ( 0.000 17.099 -2.972) 17.355 20.285 ( 0.000 13.782 -3.749) 14.283 20.681 ( 0.000 12.555 -27.130) 29.894 20.973 ( 0.000 -3.316 -10.439) 10.953 21.108 ( 0.000 0.376 -2.687) 2.713 21.236 ( 0.000 1.446 -3.643) 3.919 21.275 ( 0.000 0.069 -6.169) 6.170 21.303 ( 0.000 1.630 -1.686) 2.345 21.545 ( 0.000 1.229 7.390) 7.492 21.671 ( 0.000 -2.408 9.576) 9.874 21.758 ( 0.000 -3.895 12.666) 13.252 22.192 ( 0.000 -18.926 26.462) 32.534 ======================= Grid point 46 (20/72) ======================= q-point: ( 0.25 0.29 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( 8.099 26.137 15.580) 31.487 1.882 ( 14.625 28.602 10.482) 33.792 2.483 ( -21.855 12.193 8.346) 26.381 2.735 ( -16.156 15.831 1.206) 22.651 3.080 ( 3.958 2.420 3.457) 5.786 3.114 ( 13.860 29.152 18.567) 37.238 3.286 ( 2.337 1.540 4.942) 5.679 3.345 ( 4.736 -5.637 3.557) 8.176 3.707 ( 2.858 -15.173 -10.860) 18.876 4.013 ( 1.041 -0.743 6.190) 6.321 4.216 ( -1.095 0.787 -8.199) 8.309 4.363 ( -4.595 13.538 -16.917) 22.149 4.511 ( -12.368 4.519 -1.872) 13.300 4.591 ( -1.494 8.624 1.308) 8.850 4.890 ( 3.799 -11.351 4.287) 12.715 4.984 ( -3.826 -10.314 -2.166) 11.212 5.401 ( 2.381 13.505 -7.954) 15.853 5.447 ( 2.821 4.546 5.129) 7.411 5.581 ( 7.931 3.899 -4.969) 10.138 5.744 ( -3.628 2.197 -0.892) 4.335 5.943 ( 2.742 -0.287 -1.591) 3.183 6.116 ( 1.020 -9.252 -2.489) 9.635 6.251 ( -5.161 1.060 6.416) 8.302 6.387 ( -2.614 -3.711 -2.965) 5.421 6.559 ( -0.417 3.357 -0.268) 3.393 6.714 ( -1.890 2.056 -2.064) 3.473 6.893 ( 3.641 -0.576 -8.055) 8.859 6.973 ( -2.345 4.064 0.263) 4.700 7.106 ( 0.380 3.613 -1.309) 3.862 7.128 ( 3.580 -7.097 -2.456) 8.319 7.240 ( -2.045 -1.050 -0.159) 2.304 7.269 ( -0.034 3.653 0.309) 3.666 7.679 ( 5.511 -3.363 -2.985) 7.112 7.938 ( -3.058 0.276 -1.635) 3.478 8.147 ( 0.692 -4.864 -1.609) 5.170 8.210 ( 0.107 -10.411 1.402) 10.505 8.342 ( 3.760 -1.497 -3.178) 5.146 8.485 ( -0.763 -4.532 0.934) 4.689 8.569 ( -1.456 0.945 0.024) 1.736 8.692 ( -2.688 8.581 -0.963) 9.043 8.818 ( 4.978 0.031 -4.609) 6.785 8.914 ( 2.797 4.312 -3.365) 6.143 9.011 ( -2.684 -1.417 1.063) 3.216 9.029 ( -1.392 -0.372 -0.460) 1.512 9.087 ( 1.132 0.192 0.588) 1.290 9.102 ( 1.333 -1.495 3.224) 3.796 9.763 ( -0.243 -11.958 -4.822) 12.896 9.823 ( -2.059 -15.053 -6.007) 16.338 10.257 ( 1.298 2.787 3.853) 4.929 10.286 ( 0.057 2.193 1.662) 2.752 10.457 ( 0.494 -1.870 1.951) 2.747 10.487 ( -0.370 -2.182 4.483) 4.999 10.797 ( -1.880 2.879 -0.081) 3.440 10.890 ( -5.325 7.351 -0.562) 9.094 10.924 ( 1.858 -2.277 6.361) 7.007 11.017 ( -1.676 -0.477 7.626) 7.823 11.256 ( 10.970 -0.483 0.800) 11.010 11.729 ( 1.577 -3.800 -9.207) 10.084 11.887 ( -6.262 -2.908 -4.790) 8.403 12.065 ( -2.868 -8.514 1.624) 9.130 12.264 ( 0.534 12.666 -14.618) 19.349 12.379 ( -0.289 9.303 -8.894) 12.873 13.022 ( 5.080 -10.372 -3.180) 11.979 13.205 ( -2.529 -8.732 -3.466) 9.729 13.639 ( 2.653 5.916 2.419) 6.921 13.710 ( -0.677 5.391 1.091) 5.542 13.872 ( -2.169 -0.246 7.304) 7.623 13.962 ( -4.189 -3.157 12.670) 13.713 18.946 ( 2.244 0.960 1.118) 2.685 19.047 ( -1.298 0.619 2.259) 2.678 19.159 ( 2.900 -6.688 0.499) 7.307 19.244 ( -0.626 -6.272 1.793) 6.553 20.204 ( 0.573 16.942 -3.196) 17.251 20.263 ( -1.686 15.068 -4.010) 15.683 20.731 ( 4.090 9.043 -24.121) 26.083 20.935 ( -3.352 -1.282 -12.968) 13.456 21.121 ( 1.133 0.422 -2.369) 2.659 21.200 ( -2.283 1.607 -2.213) 3.562 21.277 ( 0.095 -0.204 -5.009) 5.014 21.301 ( -0.497 0.239 -2.753) 2.808 21.576 ( 2.305 0.824 7.093) 7.504 21.662 ( -1.013 -1.134 8.772) 8.903 21.800 ( 3.944 -5.548 14.773) 16.265 22.098 ( -7.294 -14.465 24.282) 29.190 ======================= Grid point 47 (21/72) ======================= q-point: (-0.50 0.29 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( -19.345 17.901 12.858) 29.326 1.995 ( 19.345 17.901 12.858) 29.326 2.299 ( -20.527 21.681 5.073) 30.285 2.299 ( 20.527 21.681 5.073) 30.285 3.193 ( -5.620 -10.800 1.755) 12.300 3.193 ( 5.620 -10.800 1.755) 12.300 3.399 ( -6.124 16.453 8.959) 19.709 3.399 ( 6.124 16.453 8.959) 19.709 3.856 ( -10.794 -3.227 -3.358) 11.756 3.856 ( 10.794 -3.227 -3.358) 11.756 4.253 ( -7.858 4.945 -6.438) 11.298 4.253 ( 7.858 4.945 -6.438) 11.298 4.468 ( -8.449 9.780 1.137) 12.974 4.468 ( 8.449 9.780 1.137) 12.974 4.933 ( -0.936 -10.090 -0.126) 10.134 4.933 ( 0.936 -10.090 -0.126) 10.134 5.466 ( -2.092 11.898 -4.514) 12.896 5.466 ( 2.092 11.898 -4.514) 12.896 5.700 ( -1.680 0.199 -2.618) 3.117 5.700 ( 1.680 0.199 -2.618) 3.117 6.033 ( -6.432 -0.699 1.404) 6.621 6.033 ( 6.432 -0.699 1.404) 6.621 6.274 ( -6.824 -4.066 -1.599) 8.103 6.274 ( 6.824 -4.066 -1.599) 8.103 6.626 ( -5.317 2.277 -1.804) 6.059 6.626 ( 5.317 2.277 -1.804) 6.059 6.924 ( -1.652 0.667 -8.531) 8.715 6.924 ( 1.652 0.667 -8.531) 8.715 7.152 ( -3.099 3.868 4.142) 6.460 7.152 ( 3.099 3.868 4.142) 6.460 7.254 ( -4.607 -6.047 0.849) 7.649 7.254 ( 4.607 -6.047 0.849) 7.649 7.821 ( -6.898 0.401 -1.116) 6.999 7.821 ( 6.898 0.401 -1.116) 6.999 8.184 ( -2.149 -6.237 -3.007) 7.250 8.184 ( 2.149 -6.237 -3.007) 7.250 8.421 ( -3.842 -3.121 -2.554) 5.570 8.421 ( 3.842 -3.121 -2.554) 5.570 8.611 ( -3.879 2.689 0.765) 4.782 8.611 ( 3.879 2.689 0.765) 4.782 8.931 ( -4.417 -3.588 0.076) 5.691 8.931 ( 4.417 -3.588 0.076) 5.691 8.981 ( -2.829 2.655 -3.362) 5.134 8.981 ( 2.829 2.655 -3.362) 5.134 9.113 ( -0.634 0.188 0.850) 1.077 9.113 ( 0.634 0.188 0.850) 1.077 9.776 ( -1.666 -13.716 -4.710) 14.597 9.776 ( 1.666 -13.716 -4.710) 14.597 10.282 ( -0.672 1.832 2.755) 3.376 10.282 ( 0.672 1.832 2.755) 3.376 10.472 ( -0.859 -0.506 3.774) 3.903 10.472 ( 0.859 -0.506 3.774) 3.903 10.795 ( -2.263 6.120 -1.658) 6.733 10.795 ( 2.263 6.120 -1.658) 6.733 10.975 ( -2.241 -1.785 7.718) 8.233 10.975 ( 2.241 -1.785 7.718) 8.233 11.535 ( -13.478 -1.064 -1.103) 13.565 11.535 ( 13.478 -1.064 -1.103) 13.565 11.945 ( -6.461 -7.395 -5.994) 11.505 11.945 ( 6.461 -7.395 -5.994) 11.505 12.331 ( -3.603 10.907 -9.356) 14.815 12.331 ( 3.603 10.907 -9.356) 14.815 13.130 ( -4.253 -9.926 -3.350) 11.307 13.130 ( 4.253 -9.926 -3.350) 11.307 13.688 ( -1.533 5.572 2.613) 6.343 13.688 ( 1.533 5.572 2.613) 6.343 13.873 ( -2.846 -0.467 8.817) 9.277 13.873 ( 2.846 -0.467 8.817) 9.277 19.003 ( -2.593 0.939 1.740) 3.261 19.003 ( 2.593 0.939 1.740) 3.261 19.217 ( -1.970 -6.631 1.174) 7.016 19.217 ( 1.970 -6.631 1.174) 7.016 20.226 ( -1.440 16.393 -3.732) 16.874 20.226 ( 1.440 16.393 -3.732) 16.874 20.838 ( -5.084 3.352 -18.347) 19.331 20.838 ( 5.084 3.352 -18.347) 19.331 21.154 ( -1.815 0.815 -1.814) 2.693 21.154 ( 1.815 0.815 -1.814) 2.693 21.285 ( -0.695 -0.470 -3.620) 3.716 21.285 ( 0.695 -0.470 -3.620) 3.716 21.627 ( -2.084 -0.039 7.583) 7.864 21.627 ( 2.084 -0.039 7.583) 7.864 21.927 ( -7.295 -8.697 19.293) 22.385 21.927 ( 7.295 -8.697 19.293) 22.385 ======================= Grid point 50 (22/72) ======================= q-point: ( 0.00 0.43 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.234 ( 0.000 29.024 9.845) 30.648 2.401 ( 0.000 32.594 2.539) 32.692 2.797 ( 0.000 -20.394 2.643) 20.565 2.916 ( 0.000 -5.395 4.033) 6.736 2.965 ( 0.000 -5.223 -0.435) 5.241 3.083 ( 0.000 -19.094 -7.300) 20.442 3.386 ( 0.000 9.713 5.030) 10.938 3.564 ( 0.000 28.121 7.118) 29.008 3.642 ( 0.000 -2.880 14.591) 14.872 4.057 ( 0.000 23.449 14.683) 27.667 4.118 ( 0.000 -14.726 -1.069) 14.764 4.559 ( 0.000 1.756 -3.287) 3.726 4.630 ( 0.000 -12.735 12.016) 17.509 4.701 ( 0.000 -7.273 -9.097) 11.647 4.728 ( 0.000 8.929 -18.202) 20.274 4.823 ( 0.000 -3.863 -9.709) 10.449 5.375 ( 0.000 2.310 5.943) 6.376 5.455 ( 0.000 -3.545 -0.151) 3.548 5.822 ( 0.000 4.548 -3.087) 5.497 5.830 ( 0.000 -2.887 -2.883) 4.080 5.958 ( 0.000 6.960 1.243) 7.070 5.978 ( 0.000 10.229 -1.479) 10.335 6.216 ( 0.000 -4.062 0.760) 4.133 6.340 ( 0.000 -7.089 1.772) 7.307 6.654 ( 0.000 1.765 1.975) 2.649 6.711 ( 0.000 -3.734 1.527) 4.034 6.946 ( 0.000 11.861 -6.539) 13.545 7.053 ( 0.000 -0.920 -6.713) 6.776 7.106 ( 0.000 2.870 -2.293) 3.673 7.172 ( 0.000 -0.606 0.518) 0.798 7.224 ( 0.000 4.540 -1.837) 4.898 7.376 ( 0.000 -12.116 -10.132) 15.794 7.489 ( 0.000 9.602 -11.760) 15.183 7.801 ( 0.000 -14.904 -6.310) 16.185 7.959 ( 0.000 -4.489 7.304) 8.573 7.971 ( 0.000 -6.586 5.616) 8.656 8.401 ( 0.000 5.985 -1.826) 6.257 8.464 ( 0.000 -1.114 -2.364) 2.613 8.650 ( 0.000 5.121 7.741) 9.281 8.824 ( 0.000 -5.212 6.003) 7.950 8.895 ( 0.000 -0.685 -4.785) 4.834 8.907 ( 0.000 3.404 -6.120) 7.003 8.986 ( 0.000 4.535 -7.005) 8.345 9.046 ( 0.000 -1.298 -4.236) 4.431 9.124 ( 0.000 6.926 -0.641) 6.955 9.172 ( 0.000 7.282 1.712) 7.481 9.487 ( 0.000 -15.371 -0.873) 15.396 9.505 ( 0.000 -12.270 0.237) 12.272 10.325 ( 0.000 4.342 4.046) 5.935 10.345 ( 0.000 2.922 2.332) 3.738 10.408 ( 0.000 -1.853 2.938) 3.473 10.424 ( 0.000 -3.798 4.394) 5.808 10.849 ( 0.000 1.941 2.436) 3.115 10.890 ( 0.000 -1.203 -1.265) 1.745 11.053 ( 0.000 0.115 5.914) 5.915 11.056 ( 0.000 1.404 4.699) 4.904 11.216 ( 0.000 11.403 -0.552) 11.417 11.489 ( 0.000 -12.482 -7.459) 14.541 11.947 ( 0.000 -2.585 2.989) 3.952 11.954 ( 0.000 -3.206 0.051) 3.206 12.480 ( 0.000 10.008 -10.287) 14.352 12.651 ( 0.000 6.902 -12.475) 14.257 12.753 ( 0.000 -1.986 -6.022) 6.341 13.006 ( 0.000 -12.968 -8.005) 15.240 13.727 ( 0.000 4.518 2.624) 5.225 13.779 ( 0.000 0.140 1.348) 1.356 13.907 ( 0.000 0.907 6.770) 6.830 13.942 ( 0.000 -2.216 9.065) 9.332 18.949 ( 0.000 2.050 0.655) 2.152 19.010 ( 0.000 -3.796 0.339) 3.811 19.087 ( 0.000 1.707 2.809) 3.287 19.144 ( 0.000 -3.760 2.583) 4.562 20.549 ( 0.000 13.843 -5.586) 14.928 20.563 ( 0.000 13.281 -5.217) 14.269 20.741 ( 0.000 -4.985 -12.169) 13.150 20.834 ( 0.000 -10.027 -6.689) 12.053 21.172 ( 0.000 5.034 -6.933) 8.568 21.257 ( 0.000 -2.259 -7.111) 7.461 21.277 ( 0.000 2.070 -5.401) 5.784 21.313 ( 0.000 -0.945 -4.429) 4.528 21.586 ( 0.000 1.966 10.400) 10.584 21.622 ( 0.000 -1.981 10.207) 10.398 21.725 ( 0.000 2.428 13.577) 13.792 21.878 ( 0.000 -11.214 18.233) 21.405 ======================= Grid point 51 (23/72) ======================= q-point: ( 0.25 0.43 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.251 ( 2.726 27.113 9.758) 28.944 2.518 ( 9.938 30.020 1.789) 31.673 2.694 ( -12.759 7.073 4.855) 15.375 2.807 ( -2.153 -20.794 5.478) 21.611 2.925 ( -4.265 -8.483 2.295) 9.769 3.113 ( -3.034 0.435 -1.971) 3.645 3.229 ( -4.128 -10.197 -2.094) 11.199 3.512 ( -3.576 -6.292 2.563) 7.678 3.797 ( 7.683 14.326 7.178) 17.771 4.058 ( -1.869 26.214 14.629) 30.078 4.187 ( 5.211 -13.914 -3.075) 15.172 4.451 ( -8.998 -2.149 -5.571) 10.799 4.565 ( 1.731 0.487 2.893) 3.406 4.725 ( 5.036 -5.453 -1.942) 7.673 4.797 ( -0.828 5.777 -0.836) 5.896 4.861 ( 0.637 -1.800 -5.928) 6.227 5.467 ( 7.577 1.634 3.495) 8.503 5.528 ( 6.418 -2.579 -2.303) 7.290 5.775 ( -3.464 7.382 -1.957) 8.386 5.844 ( -1.750 1.617 -3.713) 4.412 5.981 ( 3.148 6.131 0.992) 6.963 6.024 ( 2.910 6.970 -1.962) 7.804 6.197 ( -1.683 -5.927 2.617) 6.694 6.272 ( -4.750 -7.986 0.326) 9.297 6.634 ( -0.253 3.476 -0.542) 3.527 6.753 ( 2.915 -6.021 -2.088) 7.008 6.852 ( -6.081 6.630 -5.319) 10.452 6.996 ( -5.596 -3.110 -9.736) 11.652 7.120 ( 1.727 3.903 -2.517) 4.955 7.179 ( 0.009 -0.651 -0.616) 0.896 7.210 ( -2.129 3.432 -2.599) 4.803 7.291 ( -1.784 -2.895 -4.162) 5.375 7.666 ( 9.595 4.126 -6.146) 12.119 7.868 ( 4.687 -9.648 -4.805) 11.753 7.960 ( 0.034 -5.602 5.161) 7.617 7.998 ( 1.655 -6.927 3.070) 7.755 8.409 ( 1.197 4.341 -0.718) 4.560 8.446 ( -1.320 -0.341 -2.092) 2.497 8.574 ( -5.081 2.484 4.090) 6.980 8.721 ( -7.707 -7.742 4.664) 11.878 8.897 ( 2.422 6.809 -5.122) 8.858 8.967 ( 1.395 0.884 -4.701) 4.983 9.002 ( 1.093 2.654 -6.157) 6.793 9.037 ( -0.800 -0.836 -4.382) 4.532 9.149 ( 2.072 7.227 0.688) 7.549 9.187 ( 0.955 7.275 1.509) 7.491 9.466 ( -1.462 -15.630 -1.419) 15.762 9.484 ( -1.683 -13.389 -0.212) 13.496 10.332 ( 0.591 4.168 3.700) 5.604 10.349 ( 0.194 3.540 3.136) 4.733 10.422 ( 0.814 -2.662 3.302) 4.319 10.428 ( 0.383 -3.500 4.288) 5.549 10.866 ( 1.286 2.663 0.717) 3.043 10.900 ( 1.604 -0.557 0.722) 1.845 11.004 ( -3.629 2.689 2.414) 5.121 11.020 ( -2.685 0.559 4.862) 5.582 11.332 ( 8.952 8.390 0.111) 12.270 11.565 ( 6.079 -11.376 -5.146) 13.887 11.823 ( -9.312 -0.190 0.116) 9.315 11.896 ( -5.747 -6.531 0.913) 8.747 12.518 ( 3.373 12.025 -9.413) 15.639 12.662 ( -0.698 13.470 -11.149) 17.500 12.788 ( 3.700 -10.361 -5.650) 12.368 12.974 ( -2.763 -12.771 -7.429) 15.031 13.747 ( 1.698 3.951 2.899) 5.187 13.787 ( 0.872 0.932 2.335) 2.661 13.873 ( -2.558 0.967 6.529) 7.079 13.911 ( -2.552 -2.074 7.650) 8.327 18.978 ( 2.380 2.199 0.934) 3.372 19.043 ( 2.562 -3.937 0.634) 4.740 19.076 ( -1.064 1.745 2.493) 3.224 19.136 ( -0.850 -3.893 2.271) 4.587 20.551 ( 0.129 14.021 -5.697) 15.135 20.561 ( -0.178 13.462 -5.484) 14.537 20.755 ( 1.198 -5.666 -11.608) 12.972 20.822 ( -1.078 -9.317 -7.655) 12.106 21.180 ( 0.776 4.513 -6.326) 7.809 21.253 ( -1.779 2.469 -5.489) 6.277 21.256 ( -0.045 -1.873 -6.083) 6.365 21.296 ( -1.348 -1.157 -4.537) 4.873 21.607 ( 1.701 1.957 10.201) 10.525 21.652 ( 2.092 -1.013 11.068) 11.309 21.712 ( -0.664 0.113 13.376) 13.393 21.839 ( -3.268 -9.792 17.149) 20.016 ======================= Grid point 52 (24/72) ======================= q-point: (-0.50 0.43 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.401 ( -11.114 19.891 9.133) 24.548 2.401 ( 11.114 19.891 9.133) 24.548 2.770 ( -7.475 5.526 2.496) 9.625 2.770 ( 7.475 5.526 2.496) 9.625 2.874 ( -6.197 1.110 2.700) 6.850 2.874 ( 6.197 1.110 2.700) 6.850 3.367 ( -8.837 -23.321 -4.938) 25.424 3.367 ( 8.837 -23.321 -4.938) 25.424 3.953 ( -6.587 19.425 6.318) 21.463 3.953 ( 6.587 19.425 6.318) 21.463 4.298 ( -5.013 -9.244 -2.305) 10.765 4.298 ( 5.013 -9.244 -2.305) 10.765 4.694 ( -7.442 9.899 6.488) 13.981 4.694 ( 7.442 9.899 6.488) 13.981 4.826 ( -3.354 -1.692 -2.619) 4.579 4.826 ( 3.354 -1.692 -2.619) 4.579 5.639 ( -6.592 5.546 1.530) 8.750 5.639 ( 6.592 5.546 1.530) 8.750 5.725 ( -7.909 -0.241 -4.198) 8.957 5.725 ( 7.909 -0.241 -4.198) 8.957 6.055 ( -1.006 3.771 -1.055) 4.043 6.055 ( 1.006 3.771 -1.055) 4.043 6.183 ( -2.764 -5.266 1.302) 6.088 6.183 ( 2.764 -5.266 1.302) 6.088 6.699 ( -5.745 5.574 -4.262) 9.069 6.699 ( 5.745 5.574 -4.262) 9.069 6.856 ( -5.369 -7.387 -7.894) 12.071 6.856 ( 5.369 -7.387 -7.894) 12.071 7.161 ( -1.537 2.667 -2.030) 3.687 7.161 ( 1.537 2.667 -2.030) 3.687 7.229 ( -3.314 -1.291 -1.314) 3.791 7.229 ( 3.314 -1.291 -1.314) 3.791 7.855 ( -6.225 3.600 0.436) 7.204 7.855 ( 6.225 3.600 0.436) 7.204 7.999 ( -2.043 -9.535 -1.002) 9.803 7.999 ( 2.043 -9.535 -1.002) 9.803 8.430 ( -0.571 3.965 0.104) 4.007 8.430 ( 0.571 3.965 0.104) 4.007 8.558 ( -5.455 -6.856 1.777) 8.940 8.558 ( 5.455 -6.856 1.777) 8.940 8.955 ( -2.214 5.332 -5.087) 7.695 8.955 ( 2.214 5.332 -5.087) 7.695 9.021 ( -0.601 -0.206 -4.657) 4.700 9.021 ( 0.601 -0.206 -4.657) 4.700 9.190 ( -1.041 7.737 1.547) 7.959 9.190 ( 1.041 7.737 1.547) 7.959 9.452 ( -0.618 -15.513 -1.439) 15.592 9.452 ( 0.618 -15.513 -1.439) 15.592 10.346 ( -0.498 4.086 3.638) 5.494 10.346 ( 0.498 4.086 3.638) 5.494 10.433 ( -0.202 -3.418 3.856) 5.157 10.433 ( 0.202 -3.418 3.856) 5.157 10.917 ( -3.508 4.012 0.299) 5.338 10.917 ( 3.508 4.012 0.299) 5.338 10.957 ( -2.974 -0.374 3.241) 4.415 10.957 ( 2.974 -0.374 3.241) 4.415 11.566 ( -11.262 4.891 -0.544) 12.290 11.566 ( 11.262 4.891 -0.544) 12.290 11.739 ( -7.398 -10.351 -1.386) 12.798 11.739 ( 7.398 -10.351 -1.386) 12.798 12.606 ( -3.892 13.820 -9.071) 16.983 12.606 ( 3.892 13.820 -9.071) 16.983 12.890 ( -4.683 -12.622 -6.417) 14.914 12.890 ( 4.683 -12.622 -6.417) 14.914 13.791 ( -1.791 3.917 3.838) 5.769 13.791 ( 1.791 3.917 3.838) 5.769 13.851 ( -2.043 -1.826 5.659) 6.288 13.851 ( 2.043 -1.826 5.659) 6.288 19.035 ( -2.436 2.222 1.652) 3.688 19.035 ( 2.436 2.222 1.652) 3.688 19.102 ( -2.244 -4.186 1.495) 4.979 19.102 ( 2.244 -4.186 1.495) 4.979 20.555 ( -0.286 13.941 -5.782) 15.095 20.555 ( 0.286 13.941 -5.782) 15.095 20.789 ( -1.704 -7.484 -9.845) 12.483 20.789 ( 1.704 -7.484 -9.845) 12.483 21.209 ( -1.816 3.567 -5.361) 6.691 21.209 ( 1.816 3.567 -5.361) 6.691 21.267 ( -1.016 -1.622 -5.177) 5.519 21.267 ( 1.016 -1.622 -5.177) 5.519 21.650 ( -1.871 2.707 10.852) 11.340 21.650 ( 1.871 2.707 10.852) 11.340 21.754 ( -3.891 -7.027 14.781) 16.822 21.754 ( 3.891 -7.027 14.781) 16.822 ======================= Grid point 70 (25/72) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 0.000 0.000 36.579) 36.579 1.492 ( 0.000 0.000 37.585) 37.585 2.101 ( 0.000 0.000 4.620) 4.620 2.698 ( 0.000 0.000 62.689) 62.689 2.954 ( 0.000 0.000 -11.190) 11.190 3.056 ( 0.000 0.000 4.037) 4.037 3.147 ( 0.000 0.000 -6.767) 6.767 3.218 ( 0.000 0.000 -2.274) 2.274 3.525 ( 0.000 0.000 -9.970) 9.970 3.741 ( 0.000 0.000 -10.750) 10.750 3.827 ( 0.000 0.000 -4.811) 4.811 4.064 ( 0.000 0.000 -3.631) 3.631 4.561 ( 0.000 0.000 -12.468) 12.468 4.821 ( 0.000 0.000 -21.219) 21.219 4.827 ( 0.000 0.000 -5.566) 5.566 4.900 ( 0.000 0.000 -3.934) 3.934 5.165 ( 0.000 0.000 10.407) 10.407 5.302 ( 0.000 0.000 -7.376) 7.376 5.757 ( 0.000 0.000 -13.335) 13.335 5.759 ( 0.000 0.000 9.775) 9.775 6.017 ( 0.000 0.000 6.868) 6.868 6.046 ( 0.000 0.000 7.832) 7.832 6.291 ( 0.000 0.000 -8.901) 8.901 6.379 ( 0.000 0.000 -0.622) 0.622 6.461 ( 0.000 0.000 1.409) 1.409 6.627 ( 0.000 0.000 -6.307) 6.307 6.803 ( 0.000 0.000 4.468) 4.468 6.957 ( 0.000 0.000 -13.832) 13.832 7.065 ( 0.000 0.000 7.054) 7.054 7.155 ( 0.000 0.000 4.416) 4.416 7.187 ( 0.000 0.000 5.785) 5.785 7.489 ( 0.000 0.000 -8.727) 8.727 7.590 ( 0.000 0.000 -2.682) 2.682 7.758 ( 0.000 0.000 1.421) 1.421 8.153 ( 0.000 0.000 -2.251) 2.251 8.168 ( 0.000 0.000 0.698) 0.698 8.283 ( 0.000 0.000 -10.148) 10.148 8.356 ( 0.000 0.000 -6.052) 6.052 8.613 ( 0.000 0.000 -3.222) 3.222 8.721 ( 0.000 0.000 2.646) 2.646 8.796 ( 0.000 0.000 -4.693) 4.693 8.810 ( 0.000 0.000 -4.253) 4.253 8.919 ( 0.000 0.000 -2.170) 2.170 8.966 ( 0.000 0.000 -2.961) 2.961 9.223 ( 0.000 0.000 -10.213) 10.213 9.295 ( 0.000 0.000 -0.221) 0.221 9.898 ( 0.000 0.000 -6.855) 6.855 10.026 ( 0.000 0.000 -8.991) 8.991 10.207 ( 0.000 0.000 2.170) 2.170 10.262 ( 0.000 0.000 5.943) 5.943 10.553 ( 0.000 0.000 2.906) 2.906 10.681 ( 0.000 0.000 -1.227) 1.227 10.721 ( 0.000 0.000 -2.274) 2.274 10.920 ( 0.000 0.000 5.313) 5.313 11.019 ( 0.000 0.000 -7.466) 7.466 11.047 ( 0.000 0.000 10.629) 10.629 11.245 ( 0.000 0.000 14.878) 14.878 11.252 ( 0.000 0.000 13.402) 13.402 11.647 ( 0.000 0.000 -17.208) 17.208 11.860 ( 0.000 0.000 -0.936) 0.936 12.359 ( 0.000 0.000 -3.427) 3.427 12.375 ( 0.000 0.000 2.002) 2.002 13.205 ( 0.000 0.000 -8.863) 8.863 13.392 ( 0.000 0.000 -11.014) 11.014 13.424 ( 0.000 0.000 8.597) 8.597 13.551 ( 0.000 0.000 9.419) 9.419 14.008 ( 0.000 0.000 3.125) 3.125 14.728 ( 0.000 0.000 -4.572) 4.572 18.940 ( 0.000 0.000 2.296) 2.296 19.121 ( 0.000 0.000 2.803) 2.803 19.359 ( 0.000 0.000 -0.154) 0.154 19.432 ( 0.000 0.000 1.806) 1.806 19.481 ( 0.000 0.000 1.222) 1.222 19.709 ( 0.000 0.000 -1.799) 1.799 19.807 ( 0.000 0.000 -2.735) 2.735 20.608 ( 0.000 0.000 -19.092) 19.092 21.093 ( 0.000 0.000 -1.219) 1.219 21.182 ( 0.000 0.000 -3.222) 3.222 21.248 ( 0.000 0.000 -0.325) 0.325 21.251 ( 0.000 0.000 0.930) 0.930 21.645 ( 0.000 0.000 6.723) 6.723 21.897 ( 0.000 0.000 7.215) 7.215 22.167 ( 0.000 0.000 16.186) 16.186 23.280 ( 0.000 0.000 -4.217) 4.217 ======================= Grid point 71 (26/72) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( 10.913 0.000 33.198) 34.945 1.605 ( 13.020 0.000 31.450) 34.038 2.122 ( -1.185 0.000 9.272) 9.347 2.488 ( -24.123 0.000 5.428) 24.726 2.984 ( 22.405 0.000 57.015) 61.259 2.991 ( -5.098 0.000 -1.266) 5.253 3.216 ( -4.985 0.000 -12.162) 13.144 3.373 ( 10.947 0.000 -12.541) 16.647 3.597 ( 5.238 0.000 -10.724) 11.935 3.715 ( -1.548 0.000 -12.881) 12.974 3.799 ( -2.768 0.000 -6.667) 7.219 4.077 ( -1.724 0.000 6.591) 6.813 4.625 ( 6.394 0.000 -10.524) 12.314 4.626 ( -10.371 0.000 6.276) 12.122 4.865 ( 1.838 0.000 -17.887) 17.982 4.951 ( -13.728 0.000 -0.240) 13.730 5.072 ( 8.596 0.000 -9.845) 13.070 5.325 ( -1.459 0.000 -7.645) 7.783 5.630 ( -7.322 0.000 -2.944) 7.892 5.688 ( -6.249 0.000 -1.204) 6.364 5.826 ( -1.375 0.000 1.361) 1.935 6.226 ( -9.350 0.000 -3.713) 10.060 6.332 ( 6.239 0.000 -5.887) 8.578 6.366 ( 6.426 0.000 8.548) 10.694 6.497 ( 8.603 0.000 -0.179) 8.605 6.781 ( -2.250 0.000 3.222) 3.930 6.785 ( 2.436 0.000 -4.759) 5.347 6.827 ( -5.549 0.000 -8.777) 10.385 7.060 ( -0.658 0.000 8.899) 8.924 7.111 ( -2.715 0.000 7.882) 8.337 7.280 ( 6.841 0.000 0.681) 6.874 7.551 ( -3.499 0.000 -2.403) 4.244 7.613 ( 8.948 0.000 -7.623) 11.755 7.787 ( 1.710 0.000 -0.374) 1.750 8.180 ( 2.248 0.000 -3.716) 4.344 8.186 ( 2.165 0.000 -2.522) 3.324 8.274 ( -0.983 0.000 -9.361) 9.413 8.351 ( -1.638 0.000 -6.098) 6.314 8.571 ( 1.183 0.000 -0.932) 1.506 8.786 ( -0.738 0.000 -3.642) 3.716 8.793 ( -1.053 0.000 -3.965) 4.103 8.896 ( -1.214 0.000 4.428) 4.591 8.934 ( 1.041 0.000 -2.796) 2.983 8.964 ( -0.214 0.000 -3.146) 3.154 9.000 ( 0.272 0.000 -6.603) 6.609 9.363 ( -1.052 0.000 -8.413) 8.479 9.878 ( 0.047 0.000 -6.290) 6.290 10.017 ( -3.645 0.000 -1.502) 3.942 10.218 ( 0.870 0.000 2.615) 2.756 10.257 ( -0.501 0.000 5.235) 5.259 10.567 ( 1.282 0.000 2.503) 2.812 10.658 ( -1.935 0.000 -0.482) 1.995 10.798 ( 2.261 0.000 -0.174) 2.268 10.900 ( -3.210 0.000 -1.069) 3.384 11.057 ( 13.102 0.000 -5.685) 14.282 11.247 ( 0.197 0.000 14.659) 14.660 11.253 ( 0.037 0.000 13.637) 13.637 11.255 ( 12.394 0.000 0.534) 12.406 11.578 ( -6.268 0.000 -16.848) 17.976 11.810 ( -6.182 0.000 -2.670) 6.734 12.281 ( -2.522 0.000 -0.982) 2.707 12.373 ( -2.168 0.000 0.884) 2.341 13.233 ( 2.412 0.000 -9.220) 9.530 13.365 ( -2.302 0.000 -10.736) 10.980 13.488 ( 5.097 0.000 8.126) 9.593 13.611 ( 3.774 0.000 10.865) 11.502 13.992 ( 0.003 0.000 3.757) 3.757 14.472 ( -18.075 0.000 4.685) 18.672 18.968 ( 2.548 0.000 2.581) 3.627 19.111 ( -2.093 0.000 3.828) 4.363 19.438 ( 0.517 0.000 1.730) 1.805 19.472 ( -0.731 0.000 1.321) 1.510 19.647 ( 21.914 0.000 -12.217) 25.089 19.725 ( 1.355 0.000 -1.950) 2.374 19.794 ( -1.134 0.000 -2.608) 2.844 20.474 ( -11.519 0.000 -19.167) 22.362 21.103 ( 0.951 0.000 -1.190) 1.523 21.166 ( -1.322 0.000 -2.152) 2.525 21.261 ( 0.784 0.000 -0.120) 0.793 21.267 ( 0.931 0.000 -1.183) 1.505 21.679 ( 2.959 0.000 6.697) 7.322 21.848 ( -3.594 0.000 7.158) 8.010 22.279 ( 9.500 0.000 16.323) 18.886 23.006 ( -20.189 0.000 6.886) 21.331 ======================= Grid point 72 (27/72) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( -14.508 0.000 21.382) 25.839 1.936 ( 14.508 0.000 21.382) 25.839 1.971 ( -21.491 0.000 19.961) 29.331 1.971 ( 21.491 0.000 19.961) 29.331 3.046 ( -8.175 0.000 -8.662) 11.910 3.046 ( 8.175 0.000 -8.662) 11.910 3.437 ( -9.224 0.000 13.279) 16.168 3.437 ( 9.224 0.000 13.279) 16.168 3.711 ( -4.857 0.000 -11.266) 12.268 3.711 ( 4.857 0.000 -11.266) 12.268 3.805 ( -15.407 0.000 9.645) 18.177 3.805 ( 15.407 0.000 9.645) 18.177 4.649 ( -11.453 0.000 -4.075) 12.156 4.649 ( 11.453 0.000 -4.075) 12.156 4.805 ( -7.552 0.000 -10.844) 13.215 4.805 ( 7.552 0.000 -10.844) 13.215 5.238 ( -6.064 0.000 -8.609) 10.530 5.238 ( 6.064 0.000 -8.609) 10.530 5.567 ( -2.655 0.000 -3.306) 4.240 5.567 ( 2.655 0.000 -3.306) 4.240 5.969 ( -11.748 0.000 -4.833) 12.703 5.969 ( 11.748 0.000 -4.833) 12.703 6.427 ( -3.810 0.000 0.330) 3.824 6.427 ( 3.810 0.000 0.330) 3.824 6.682 ( -6.996 0.000 1.330) 7.121 6.682 ( 6.996 0.000 1.330) 7.121 6.783 ( -3.825 0.000 -2.721) 4.694 6.783 ( 3.825 0.000 -2.721) 4.694 7.061 ( -1.290 0.000 9.201) 9.291 7.061 ( 1.290 0.000 9.201) 9.291 7.438 ( -6.616 0.000 -1.470) 6.778 7.438 ( 6.616 0.000 -1.470) 6.778 7.776 ( -3.997 0.000 -4.719) 6.184 7.776 ( 3.997 0.000 -4.719) 6.184 8.236 ( -2.393 0.000 -6.880) 7.284 8.236 ( 2.393 0.000 -6.880) 7.284 8.267 ( -4.885 0.000 -4.977) 6.974 8.267 ( 4.885 0.000 -4.977) 6.974 8.681 ( -8.289 0.000 -0.620) 8.312 8.681 ( 8.289 0.000 -0.620) 8.312 8.778 ( -0.181 0.000 -3.258) 3.263 8.778 ( 0.181 0.000 -3.258) 3.263 8.954 ( -0.679 0.000 -3.253) 3.323 8.954 ( 0.679 0.000 -3.253) 3.323 9.233 ( -10.217 0.000 -5.315) 11.516 9.233 ( 10.217 0.000 -5.315) 11.516 9.917 ( -3.630 0.000 -1.862) 4.079 9.917 ( 3.630 0.000 -1.862) 4.079 10.240 ( -1.008 0.000 3.800) 3.931 10.240 ( 1.008 0.000 3.800) 3.931 10.608 ( -2.275 0.000 1.174) 2.560 10.608 ( 2.275 0.000 1.174) 2.560 10.836 ( -2.348 0.000 2.173) 3.200 10.836 ( 2.348 0.000 2.173) 3.200 11.252 ( -0.143 0.000 14.157) 14.158 11.252 ( 0.143 0.000 14.157) 14.158 11.372 ( -12.356 0.000 -16.412) 20.544 11.372 ( 12.356 0.000 -16.412) 20.544 11.565 ( -14.471 0.000 -2.887) 14.756 11.565 ( 14.471 0.000 -2.887) 14.756 12.302 ( -3.352 0.000 0.411) 3.377 12.302 ( 3.352 0.000 0.411) 3.377 13.300 ( -3.326 0.000 -10.017) 10.555 13.300 ( 3.326 0.000 -10.017) 10.555 13.608 ( -4.424 0.000 9.478) 10.460 13.608 ( 4.424 0.000 9.478) 10.460 14.116 ( -12.107 0.000 7.530) 14.257 14.116 ( 12.107 0.000 7.530) 14.257 19.041 ( -3.712 0.000 3.390) 5.027 19.041 ( 3.712 0.000 3.390) 5.027 19.454 ( -0.844 0.000 1.536) 1.753 19.454 ( 0.844 0.000 1.536) 1.753 19.761 ( -1.721 0.000 -2.290) 2.865 19.761 ( 1.721 0.000 -2.290) 2.865 20.127 ( -19.547 0.000 -19.167) 27.376 20.127 ( 19.547 0.000 -19.167) 27.376 21.133 ( -1.564 0.000 -1.415) 2.109 21.133 ( 1.564 0.000 -1.415) 2.109 21.274 ( -0.281 0.000 -1.140) 1.174 21.274 ( 0.281 0.000 -1.140) 1.174 21.761 ( -4.087 0.000 6.759) 7.899 21.761 ( 4.087 0.000 6.759) 7.899 22.573 ( -17.134 0.000 15.359) 23.010 22.573 ( 17.134 0.000 15.359) 23.010 ======================= Grid point 75 (28/72) ======================= q-point: ( 0.00 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( 0.000 13.038 32.966) 35.451 1.671 ( 0.000 17.667 32.636) 37.111 2.377 ( 0.000 23.290 5.151) 23.853 2.751 ( 0.000 -0.345 4.521) 4.534 3.031 ( 0.000 20.017 42.684) 47.144 3.060 ( 0.000 2.159 3.501) 4.113 3.276 ( 0.000 2.152 6.315) 6.672 3.459 ( 0.000 16.599 -9.219) 18.987 3.651 ( 0.000 10.004 -7.628) 12.580 3.666 ( 0.000 -9.439 -9.228) 13.200 3.704 ( 0.000 0.302 -12.014) 12.018 4.241 ( 0.000 11.578 -6.244) 13.154 4.598 ( 0.000 -15.193 -4.660) 15.892 4.707 ( 0.000 11.187 -12.459) 16.745 4.815 ( 0.000 -6.441 -0.939) 6.509 4.857 ( 0.000 0.722 -11.372) 11.395 5.170 ( 0.000 -6.703 -9.826) 11.895 5.264 ( 0.000 8.108 4.157) 9.112 5.682 ( 0.000 -9.404 4.816) 10.565 5.925 ( 0.000 8.913 -10.116) 13.482 5.979 ( 0.000 -4.981 12.855) 13.786 6.020 ( 0.000 -0.810 6.701) 6.750 6.175 ( 0.000 1.575 -9.398) 9.529 6.460 ( 0.000 3.779 -1.316) 4.002 6.555 ( 0.000 -6.719 -6.346) 9.242 6.591 ( 0.000 4.863 -5.680) 7.477 6.868 ( 0.000 6.050 3.528) 7.003 6.952 ( 0.000 0.651 -12.477) 12.494 6.978 ( 0.000 -6.843 8.084) 10.591 7.173 ( 0.000 -0.621 1.810) 1.914 7.230 ( 0.000 3.003 4.389) 5.318 7.256 ( 0.000 -9.981 -1.335) 10.070 7.650 ( 0.000 -5.284 -6.416) 8.312 7.847 ( 0.000 8.717 -1.333) 8.818 8.132 ( 0.000 0.721 -1.496) 1.661 8.257 ( 0.000 -6.613 -8.352) 10.653 8.274 ( 0.000 4.065 -4.846) 6.325 8.380 ( 0.000 6.017 -10.297) 11.927 8.571 ( 0.000 -3.364 -2.514) 4.200 8.651 ( 0.000 -4.291 1.288) 4.480 8.784 ( 0.000 -1.971 0.992) 2.207 8.791 ( 0.000 -0.497 -4.370) 4.398 8.958 ( 0.000 2.947 -1.557) 3.333 8.993 ( 0.000 2.805 -1.995) 3.442 9.167 ( 0.000 -4.096 -1.285) 4.292 9.274 ( 0.000 -2.267 0.577) 2.339 9.823 ( 0.000 -6.300 -6.289) 8.902 9.878 ( 0.000 -7.098 -6.052) 9.328 10.245 ( 0.000 3.344 2.551) 4.206 10.285 ( 0.000 2.134 6.076) 6.440 10.570 ( 0.000 -6.710 -0.762) 6.754 10.735 ( 0.000 1.176 6.049) 6.162 10.818 ( 0.000 6.502 -1.493) 6.671 10.882 ( 0.000 -6.171 -8.189) 10.253 11.025 ( 0.000 -1.646 10.088) 10.221 11.099 ( 0.000 18.068 -7.560) 19.586 11.240 ( 0.000 -0.646 13.932) 13.947 11.269 ( 0.000 -0.578 10.163) 10.179 11.740 ( 0.000 8.098 -14.658) 16.746 11.859 ( 0.000 0.303 -2.427) 2.446 12.280 ( 0.000 -6.881 -3.640) 7.784 12.335 ( 0.000 -3.466 2.106) 4.056 13.098 ( 0.000 -8.398 -5.466) 10.020 13.320 ( 0.000 -6.523 -7.717) 10.104 13.514 ( 0.000 6.477 4.660) 7.979 13.611 ( 0.000 4.916 4.422) 6.612 14.008 ( 0.000 -0.033 3.283) 3.283 14.516 ( 0.000 -15.036 3.622) 15.466 18.937 ( 0.000 -0.061 1.989) 1.990 19.114 ( 0.000 -0.526 2.728) 2.778 19.270 ( 0.000 -6.260 0.890) 6.323 19.417 ( 0.000 -4.971 1.847) 5.303 19.773 ( 0.000 24.994 -9.667) 26.799 19.831 ( 0.000 10.756 -2.829) 11.122 19.943 ( 0.000 10.635 -3.739) 11.273 20.651 ( 0.000 3.272 -18.413) 18.702 21.090 ( 0.000 -0.346 -1.054) 1.110 21.184 ( 0.000 0.132 -3.285) 3.288 21.240 ( 0.000 -0.981 0.816) 1.277 21.259 ( 0.000 0.939 -0.554) 1.091 21.656 ( 0.000 1.211 7.266) 7.367 21.882 ( 0.000 -1.297 7.491) 7.603 22.124 ( 0.000 -3.845 15.727) 16.190 23.020 ( 0.000 -20.729 5.066) 21.339 ======================= Grid point 76 (29/72) ======================= q-point: ( 0.25 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( 8.952 11.548 30.205) 33.554 1.818 ( 12.281 16.353 28.146) 34.791 2.359 ( -4.711 19.537 10.969) 22.895 2.502 ( -18.957 2.905 2.897) 19.395 3.072 ( 2.557 9.701 15.203) 18.214 3.190 ( 7.694 7.728 14.259) 17.951 3.265 ( 5.939 9.436 15.649) 19.215 3.489 ( -1.009 7.847 -11.280) 13.778 3.643 ( -2.005 -5.403 -9.672) 11.259 3.677 ( -1.593 -1.178 -13.163) 13.312 3.764 ( 8.304 10.048 -8.073) 15.333 4.246 ( 0.472 10.740 -0.810) 10.781 4.524 ( -10.035 -6.687 10.320) 15.872 4.655 ( -3.136 -11.460 -5.642) 13.152 4.774 ( 5.490 11.090 -12.593) 17.655 5.023 ( 4.628 -2.674 -9.601) 10.988 5.146 ( -9.120 8.195 -1.938) 12.413 5.188 ( 0.595 -3.337 -10.002) 10.561 5.608 ( -1.755 -4.755 3.261) 6.027 5.802 ( -5.996 3.898 -2.499) 7.576 5.870 ( -2.545 3.701 -3.324) 5.588 6.151 ( 5.648 -7.369 -0.379) 9.292 6.268 ( -10.970 2.773 -1.381) 11.399 6.313 ( 7.847 -2.061 0.044) 8.113 6.574 ( -0.220 -0.818 -5.008) 5.079 6.731 ( -1.867 -3.057 -4.170) 5.498 6.777 ( 1.341 -2.148 1.362) 2.875 6.847 ( -3.581 3.430 -5.086) 7.103 7.104 ( 4.661 2.385 7.748) 9.351 7.182 ( -0.197 5.372 5.260) 7.521 7.282 ( 4.943 -0.160 0.461) 4.967 7.330 ( 4.980 -11.252 -1.562) 12.403 7.693 ( 3.121 -3.903 -6.908) 8.526 7.825 ( -1.930 6.027 -1.283) 6.457 8.114 ( 0.338 -2.103 -4.253) 4.757 8.231 ( -2.067 -2.090 -8.685) 9.169 8.313 ( 1.753 0.395 -4.596) 4.935 8.363 ( -1.354 4.755 -8.266) 9.631 8.554 ( 1.114 -0.724 -1.724) 2.176 8.690 ( -3.031 -6.574 -1.416) 7.376 8.806 ( 1.039 1.413 -2.288) 2.883 8.864 ( 8.442 -3.960 -1.232) 9.405 8.956 ( -3.238 2.874 -0.204) 4.334 8.987 ( -0.478 2.482 -2.629) 3.646 9.046 ( -1.399 1.755 -2.769) 3.565 9.298 ( -1.625 -5.419 -2.820) 6.321 9.832 ( 0.993 -4.578 -5.231) 7.022 9.896 ( 0.057 -7.927 -3.712) 8.753 10.261 ( 1.384 3.489 3.156) 4.904 10.302 ( 0.913 2.377 4.960) 5.575 10.558 ( -0.864 -5.349 -0.015) 5.418 10.631 ( -5.840 4.407 2.212) 7.643 10.789 ( -1.121 -4.475 4.326) 6.324 10.820 ( -3.601 -2.501 0.327) 4.396 11.175 ( 7.026 -3.188 7.193) 10.549 11.225 ( 2.944 2.794 2.990) 5.041 11.285 ( 8.688 11.557 -3.362) 14.844 11.304 ( 6.112 1.105 6.098) 8.704 11.676 ( -5.671 7.476 -12.481) 15.615 11.816 ( -5.877 1.523 -5.526) 8.210 12.214 ( -1.697 -5.954 -1.201) 6.307 12.331 ( -2.001 -3.413 0.947) 4.068 13.147 ( 3.728 -7.479 -6.687) 10.703 13.294 ( -2.087 -6.349 -7.672) 10.175 13.562 ( 3.646 5.540 4.310) 7.909 13.653 ( 2.826 3.833 7.211) 8.642 13.990 ( -0.408 -0.256 3.702) 3.733 14.346 ( -12.682 -9.464 6.909) 17.266 18.968 ( 2.696 0.105 2.371) 3.592 19.104 ( -1.698 -0.306 3.796) 4.170 19.326 ( 3.739 -7.857 0.303) 8.707 19.411 ( -0.598 -5.161 1.780) 5.492 19.831 ( 1.870 13.155 -5.877) 14.529 19.843 ( 1.566 12.370 -5.250) 13.529 20.005 ( 8.003 15.614 -10.052) 20.221 20.542 ( -9.281 5.331 -18.421) 21.305 21.101 ( 1.019 -0.246 -1.100) 1.519 21.166 ( -1.396 -0.061 -2.157) 2.570 21.250 ( 0.691 -1.015 -0.201) 1.244 21.267 ( 0.323 0.085 -1.164) 1.210 21.690 ( 2.813 1.086 7.163) 7.772 21.841 ( -3.078 -0.577 7.501) 8.128 22.223 ( 8.411 -5.010 15.808) 18.594 22.822 ( -15.143 -15.265 10.534) 23.943 ======================= Grid point 77 (30/72) ======================= q-point: (-0.50 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.034 ( -18.519 8.300 20.978) 29.188 2.034 ( 18.519 8.300 20.978) 29.188 2.147 ( -15.429 15.093 17.731) 27.933 2.147 ( 15.429 15.093 17.731) 27.933 3.167 ( -7.703 9.606 -1.670) 12.426 3.167 ( 7.703 9.606 -1.670) 12.426 3.477 ( -5.288 0.522 0.790) 5.372 3.477 ( 5.288 0.522 0.790) 5.372 3.618 ( -2.750 -0.817 -8.489) 8.961 3.618 ( 2.750 -0.817 -8.489) 8.961 4.030 ( -17.121 15.376 11.681) 25.807 4.030 ( 17.121 15.376 11.681) 25.807 4.515 ( -8.957 -8.416 -1.121) 12.341 4.515 ( 8.957 -8.416 -1.121) 12.341 4.932 ( -7.153 7.285 -11.137) 15.109 4.932 ( 7.153 7.285 -11.137) 15.109 5.135 ( -3.895 -3.696 -6.868) 8.718 5.135 ( 3.895 -3.696 -6.868) 8.718 5.665 ( -5.849 4.531 -2.673) 7.867 5.665 ( 5.849 4.531 -2.673) 7.867 5.998 ( -11.889 1.715 -5.186) 13.084 5.998 ( 11.889 1.715 -5.186) 13.084 6.294 ( -7.034 -7.305 0.075) 10.142 6.294 ( 7.034 -7.305 0.075) 10.142 6.650 ( -5.893 -3.009 0.085) 6.618 6.650 ( 5.893 -3.009 0.085) 6.618 6.801 ( -0.432 0.529 -3.662) 3.725 6.801 ( 0.432 0.529 -3.662) 3.725 7.161 ( -1.374 6.740 8.280) 10.764 7.161 ( 1.374 6.740 8.280) 10.764 7.383 ( -2.051 -5.179 -1.429) 5.751 7.383 ( 2.051 -5.179 -1.429) 5.751 7.765 ( -3.348 -0.534 -4.460) 5.602 7.765 ( 3.348 -0.534 -4.460) 5.602 8.165 ( -3.482 -3.925 -7.464) 9.124 8.165 ( 3.482 -3.925 -7.464) 9.124 8.338 ( -0.821 3.248 -5.613) 6.537 8.338 ( 0.821 3.248 -5.613) 6.537 8.607 ( -3.368 -3.704 -1.337) 5.182 8.607 ( 3.368 -3.704 -1.337) 5.182 8.850 ( -3.521 4.058 -2.367) 5.871 8.850 ( 3.521 4.058 -2.367) 5.871 8.966 ( -1.726 0.678 -2.555) 3.157 8.966 ( 1.726 0.678 -2.555) 3.157 9.183 ( -8.238 -4.429 -3.447) 9.967 9.183 ( 8.238 -4.429 -3.447) 9.967 9.867 ( -2.000 -5.081 -3.113) 6.285 9.867 ( 2.000 -5.081 -3.113) 6.285 10.297 ( -1.410 3.737 3.892) 5.577 10.297 ( 1.410 3.737 3.892) 5.577 10.554 ( -1.123 -1.864 1.594) 2.698 10.554 ( 1.123 -1.864 1.594) 2.698 10.776 ( -0.377 -3.867 3.184) 5.023 10.776 ( 0.377 -3.867 3.184) 5.023 11.232 ( -0.679 -2.162 11.689) 11.907 11.232 ( 0.679 -2.162 11.689) 11.907 11.500 ( -9.825 6.323 -7.060) 13.651 11.500 ( 9.825 6.323 -7.060) 13.651 11.584 ( -13.541 4.622 -9.772) 17.327 11.584 ( 13.541 4.622 -9.772) 17.327 12.255 ( -4.018 -3.776 0.171) 5.516 12.255 ( 4.018 -3.776 0.171) 5.516 13.231 ( -3.508 -6.466 -7.853) 10.761 13.231 ( 3.508 -6.466 -7.853) 10.761 13.651 ( -3.383 3.849 6.839) 8.546 13.651 ( 3.383 3.849 6.839) 8.546 14.081 ( -9.361 -2.855 6.722) 11.873 14.081 ( 9.361 -2.855 6.722) 11.873 19.042 ( -3.537 0.113 3.328) 4.858 19.042 ( 3.537 0.113 3.328) 4.858 19.387 ( -1.745 -6.168 1.384) 6.557 19.387 ( 1.745 -6.168 1.384) 6.557 19.851 ( -0.627 9.895 -3.894) 10.652 19.851 ( 0.627 9.895 -3.894) 10.652 20.277 ( -13.843 11.015 -17.956) 25.206 20.277 ( 13.843 11.015 -17.956) 25.206 21.131 ( -1.582 -0.159 -1.399) 2.118 21.131 ( 1.582 -0.159 -1.399) 2.118 21.264 ( -0.511 -0.844 -1.083) 1.465 21.264 ( 0.511 -0.844 -1.083) 1.465 21.765 ( -3.645 0.443 7.191) 8.074 21.765 ( 3.645 0.443 7.191) 8.074 22.478 ( -14.390 -8.393 15.278) 22.604 22.478 ( 14.390 -8.393 15.278) 22.604 ======================= Grid point 80 (31/72) ======================= q-point: ( 0.00 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.011 ( 0.000 21.642 24.795) 32.912 2.091 ( 0.000 21.298 25.632) 33.326 2.779 ( 0.000 3.404 -3.674) 5.008 2.925 ( 0.000 23.188 -0.054) 23.188 3.174 ( 0.000 3.875 11.338) 11.982 3.242 ( 0.000 0.549 9.742) 9.757 3.391 ( 0.000 -13.076 2.328) 13.281 3.494 ( 0.000 -6.243 -6.673) 9.138 3.652 ( 0.000 30.672 31.791) 44.175 3.866 ( 0.000 7.592 -16.393) 18.065 4.053 ( 0.000 22.354 -11.187) 24.997 4.277 ( 0.000 -10.947 10.024) 14.843 4.451 ( 0.000 6.103 -16.241) 17.350 4.672 ( 0.000 -4.047 0.892) 4.144 4.833 ( 0.000 -6.115 -2.353) 6.552 4.911 ( 0.000 3.766 -3.179) 4.929 5.200 ( 0.000 10.973 -11.226) 15.698 5.359 ( 0.000 -4.246 -2.118) 4.745 5.621 ( 0.000 13.199 -0.135) 13.199 5.867 ( 0.000 -4.363 7.662) 8.817 5.924 ( 0.000 -2.801 2.035) 3.462 6.060 ( 0.000 -5.367 -3.637) 6.483 6.216 ( 0.000 -1.181 -9.376) 9.450 6.405 ( 0.000 -3.523 -1.765) 3.940 6.588 ( 0.000 7.926 -3.008) 8.477 6.653 ( 0.000 2.899 -3.353) 4.432 6.834 ( 0.000 -6.212 3.342) 7.054 6.984 ( 0.000 5.157 -7.247) 8.895 6.997 ( 0.000 -8.562 -3.303) 9.177 7.002 ( 0.000 3.210 -4.725) 5.712 7.235 ( 0.000 0.687 4.317) 4.372 7.273 ( 0.000 0.207 -0.437) 0.483 7.467 ( 0.000 -11.325 -8.271) 14.023 7.909 ( 0.000 -6.480 -5.853) 8.732 8.093 ( 0.000 -5.720 -8.146) 9.953 8.132 ( 0.000 -3.232 -2.817) 4.287 8.290 ( 0.000 2.126 -0.004) 2.126 8.493 ( 0.000 -3.363 -1.276) 3.597 8.538 ( 0.000 8.112 -10.663) 13.398 8.661 ( 0.000 3.970 -1.442) 4.224 8.749 ( 0.000 -0.545 0.675) 0.868 8.796 ( 0.000 1.298 -4.070) 4.272 9.022 ( 0.000 3.249 -0.631) 3.310 9.077 ( 0.000 -0.406 3.790) 3.812 9.090 ( 0.000 2.179 -0.360) 2.209 9.173 ( 0.000 -7.480 1.867) 7.710 9.669 ( 0.000 -7.892 -4.059) 8.875 9.713 ( 0.000 -10.535 -6.106) 12.176 10.330 ( 0.000 3.932 3.451) 5.232 10.351 ( 0.000 4.043 6.911) 8.007 10.472 ( 0.000 -1.734 1.370) 2.210 10.611 ( 0.000 -5.195 7.104) 8.801 10.869 ( 0.000 1.403 -1.753) 2.246 10.937 ( 0.000 1.330 3.683) 3.916 11.023 ( 0.000 4.412 4.467) 6.278 11.216 ( 0.000 -3.451 8.374) 9.057 11.222 ( 0.000 -0.623 10.880) 10.898 11.412 ( 0.000 5.700 -11.289) 12.647 11.920 ( 0.000 5.863 -8.247) 10.119 11.950 ( 0.000 9.568 -7.774) 12.328 12.117 ( 0.000 -5.757 -6.599) 8.757 12.268 ( 0.000 -0.605 0.671) 0.903 12.880 ( 0.000 -11.782 -4.696) 12.684 13.122 ( 0.000 -11.955 -8.074) 14.426 13.655 ( 0.000 6.297 2.277) 6.696 13.727 ( 0.000 5.223 1.216) 5.362 14.007 ( 0.000 0.065 3.798) 3.798 14.245 ( 0.000 -9.635 7.332) 12.107 18.942 ( 0.000 0.615 1.543) 1.661 19.090 ( 0.000 -2.584 0.459) 2.624 19.164 ( 0.000 -2.349 4.451) 5.033 19.303 ( 0.000 -5.140 3.420) 6.174 20.119 ( 0.000 15.175 -5.124) 16.017 20.190 ( 0.000 11.720 -5.817) 13.084 20.257 ( 0.000 17.833 -16.427) 24.246 20.705 ( 0.000 0.868 -15.919) 15.942 21.080 ( 0.000 -0.281 -0.665) 0.722 21.185 ( 0.000 -0.237 -3.277) 3.286 21.219 ( 0.000 -0.711 0.198) 0.738 21.276 ( 0.000 0.219 -1.252) 1.271 21.705 ( 0.000 3.626 8.854) 9.568 21.849 ( 0.000 -1.645 8.483) 8.641 22.024 ( 0.000 -4.844 14.380) 15.174 22.558 ( 0.000 -20.810 12.402) 24.225 ======================= Grid point 81 (32/72) ======================= q-point: ( 0.25 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.057 ( 5.458 19.553 22.443) 30.262 2.207 ( 10.058 19.772 22.777) 31.794 2.619 ( -13.456 8.415 4.778) 16.574 2.810 ( -11.028 18.645 6.367) 22.579 3.161 ( 0.382 -6.560 6.567) 9.290 3.284 ( 3.947 6.975 4.306) 9.098 3.375 ( -1.202 -11.115 1.137) 11.237 3.519 ( 2.282 -3.216 -4.939) 6.320 3.665 ( -1.877 15.082 5.866) 16.291 3.891 ( -1.949 13.548 -14.233) 19.747 4.052 ( 4.169 12.829 4.887) 14.347 4.285 ( 4.728 0.825 5.985) 7.672 4.496 ( -5.548 -1.400 -0.436) 5.739 4.562 ( 2.899 6.205 -3.050) 7.497 4.909 ( 1.245 -0.943 -2.834) 3.236 4.979 ( 1.173 -1.953 2.148) 3.130 5.220 ( 2.704 11.580 -11.160) 16.308 5.485 ( -4.965 18.432 -2.617) 19.268 5.496 ( 5.718 -1.788 -1.865) 6.275 5.730 ( -4.638 -6.350 1.164) 7.949 5.923 ( -1.795 0.690 -3.748) 4.213 6.066 ( 0.569 -5.462 -2.446) 6.011 6.261 ( 3.625 -3.966 -6.836) 8.695 6.342 ( -8.430 2.469 -0.228) 8.787 6.557 ( -3.335 2.155 -0.955) 4.084 6.689 ( -3.329 -0.119 -8.607) 9.229 6.721 ( 2.837 -2.256 0.996) 3.759 6.879 ( -5.823 -1.704 -6.365) 8.793 7.095 ( 6.474 -6.705 -1.585) 9.454 7.155 ( 7.022 0.768 4.005) 8.120 7.250 ( -0.279 -3.041 0.577) 3.108 7.285 ( 1.905 1.113 1.006) 2.425 7.573 ( 7.693 -5.510 -6.958) 11.745 7.887 ( -2.277 -2.226 -5.272) 6.159 8.061 ( -1.379 -3.813 -7.222) 8.282 8.132 ( -1.467 -5.495 -5.664) 8.026 8.314 ( 2.021 1.585 -1.461) 2.955 8.456 ( -4.460 0.460 -4.259) 6.184 8.528 ( 1.828 1.596 -3.726) 4.447 8.669 ( -2.643 4.258 -3.434) 6.075 8.765 ( 5.763 -3.783 -0.980) 6.962 8.848 ( 2.821 2.010 -3.628) 5.016 9.007 ( -3.355 1.100 -0.254) 3.540 9.045 ( -3.874 0.342 0.146) 3.892 9.067 ( 1.517 1.372 -0.256) 2.061 9.165 ( -1.173 -4.510 1.408) 4.868 9.676 ( 0.458 -9.470 -3.689) 10.174 9.705 ( -0.602 -11.410 -5.135) 12.527 10.340 ( 0.703 3.042 3.662) 4.813 10.355 ( 0.179 3.594 5.948) 6.952 10.495 ( 2.068 -0.157 2.138) 2.978 10.609 ( -0.403 -4.032 7.800) 8.789 10.781 ( -4.009 4.336 -1.129) 6.012 10.889 ( -4.412 6.190 1.607) 7.770 11.097 ( 3.728 -3.590 9.343) 10.680 11.192 ( -1.457 -2.860 9.747) 10.262 11.293 ( 7.462 -0.313 3.535) 8.263 11.532 ( 8.255 3.949 -9.600) 13.262 11.782 ( -8.632 3.191 -5.299) 10.620 11.953 ( -7.932 6.345 -11.899) 15.645 12.089 ( 4.872 -0.527 -2.871) 5.680 12.283 ( -0.816 1.297 -1.453) 2.112 12.938 ( 4.369 -11.880 -5.522) 13.810 13.099 ( -2.024 -11.800 -7.609) 14.186 13.688 ( 2.687 5.861 2.448) 6.897 13.754 ( 1.991 5.031 3.209) 6.290 13.981 ( -1.504 -0.507 3.737) 4.060 14.162 ( -6.518 -7.040 7.050) 11.906 18.976 ( 2.849 0.717 2.007) 3.558 19.104 ( -0.666 0.037 3.112) 3.182 19.177 ( 2.407 -5.501 1.786) 6.264 19.291 ( -1.159 -5.420 3.024) 6.314 20.119 ( 0.130 14.948 -5.374) 15.885 20.156 ( -1.685 13.883 -6.837) 15.567 20.339 ( 5.978 13.420 -15.725) 21.520 20.643 ( -5.326 2.962 -16.145) 17.257 21.094 ( 1.152 -0.218 -0.811) 1.426 21.165 ( -1.543 0.155 -2.074) 2.590 21.224 ( 0.519 -1.285 -0.658) 1.534 21.265 ( -0.903 -0.482 -1.339) 1.685 21.732 ( 2.172 3.054 8.641) 9.419 21.833 ( -1.484 0.134 8.523) 8.652 22.087 ( 5.600 -7.204 14.485) 17.120 22.459 ( -8.072 -17.370 13.416) 23.385 ======================= Grid point 82 (33/72) ======================= q-point: (-0.50 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.283 ( -14.423 14.574 15.536) 25.726 2.283 ( 14.423 14.574 15.536) 25.726 2.499 ( -15.141 17.141 16.003) 27.914 2.499 ( 15.141 17.141 16.003) 27.914 3.230 ( -5.093 -9.796 1.510) 11.144 3.230 ( 5.093 -9.796 1.510) 11.144 3.478 ( -6.895 4.271 -2.165) 8.394 3.478 ( 6.895 4.271 -2.165) 8.394 3.720 ( -8.574 5.998 -11.238) 15.355 3.720 ( 8.574 5.998 -11.238) 15.355 4.260 ( -9.559 3.141 8.660) 13.275 4.260 ( 9.559 3.141 8.660) 13.275 4.539 ( -8.976 14.558 6.132) 18.169 4.539 ( 8.976 14.558 6.132) 18.169 4.912 ( -2.379 -4.499 -0.858) 5.161 4.912 ( 2.379 -4.499 -0.858) 5.161 5.326 ( -6.177 17.228 -9.252) 20.508 5.326 ( 6.177 17.228 -9.252) 20.508 5.677 ( -4.043 -3.454 -0.909) 5.394 5.677 ( 4.043 -3.454 -0.909) 5.394 5.979 ( -8.490 -1.933 -7.343) 11.391 5.979 ( 8.490 -1.933 -7.343) 11.391 6.246 ( -4.022 0.162 -1.104) 4.174 6.246 ( 4.022 0.162 -1.104) 4.174 6.590 ( -6.159 -1.490 -2.382) 6.770 6.590 ( 6.159 -1.490 -2.382) 6.770 6.783 ( -2.537 -2.186 -4.641) 5.723 6.783 ( 2.537 -2.186 -4.641) 5.723 7.215 ( -2.320 -5.671 0.429) 6.142 7.215 ( 2.320 -5.671 0.429) 6.142 7.272 ( -4.470 -1.452 2.108) 5.151 7.272 ( 4.470 -1.452 2.108) 5.151 7.770 ( -8.696 1.167 -4.329) 9.783 7.770 ( 8.696 1.167 -4.329) 9.783 8.071 ( -2.518 -5.335 -7.546) 9.579 8.071 ( 2.518 -5.335 -7.546) 9.579 8.370 ( -3.026 0.684 -2.920) 4.261 8.370 ( 3.026 0.684 -2.920) 4.261 8.596 ( -3.712 2.387 -2.843) 5.250 8.596 ( 3.712 2.387 -2.843) 5.250 8.915 ( -4.872 -2.775 -3.384) 6.549 8.915 ( 4.872 -2.775 -3.384) 6.549 8.923 ( -4.467 -1.163 -1.475) 4.846 8.923 ( 4.467 -1.163 -1.475) 4.846 9.121 ( -2.604 1.035 0.280) 2.816 9.121 ( 2.604 1.035 0.280) 2.816 9.689 ( -0.759 -11.524 -3.754) 12.144 9.689 ( 0.759 -11.524 -3.754) 12.144 10.353 ( -0.376 2.554 4.302) 5.017 10.353 ( 0.376 2.554 4.302) 5.017 10.560 ( -3.511 -0.031 4.836) 5.976 10.560 ( 3.511 -0.031 4.836) 5.976 10.785 ( -3.860 5.948 1.247) 7.200 10.785 ( 3.860 5.948 1.247) 7.200 11.157 ( -1.954 -4.476 10.300) 11.399 11.157 ( 1.954 -4.476 10.300) 11.399 11.518 ( -11.284 -0.499 -0.383) 11.301 11.518 ( 11.284 -0.499 -0.383) 11.301 11.757 ( -8.663 4.394 -11.322) 14.918 11.757 ( 8.663 4.394 -11.322) 14.918 12.213 ( -5.086 3.058 -3.152) 6.719 12.213 ( 5.086 3.058 -3.152) 6.719 13.034 ( -3.841 -11.782 -6.717) 14.096 13.034 ( 3.841 -11.782 -6.717) 14.096 13.754 ( -2.524 5.398 4.052) 7.206 13.754 ( 2.524 5.398 4.052) 7.206 14.015 ( -5.329 -3.109 5.043) 7.968 14.015 ( 5.329 -3.109 5.043) 7.968 19.050 ( -3.430 0.814 3.141) 4.722 19.050 ( 3.430 0.814 3.141) 4.722 19.247 ( -2.886 -6.114 1.908) 7.024 19.247 ( 2.886 -6.114 1.908) 7.024 20.129 ( -0.798 14.472 -6.056) 15.709 20.129 ( 0.798 14.472 -6.056) 15.709 20.494 ( -7.541 7.871 -16.374) 19.671 20.494 ( 7.541 7.871 -16.374) 19.671 21.127 ( -1.753 -0.002 -1.217) 2.133 21.127 ( 1.753 -0.002 -1.217) 2.133 21.242 ( -1.059 -1.278 -1.189) 2.042 21.242 ( 1.059 -1.278 -1.189) 2.042 21.787 ( -2.510 1.899 8.519) 9.082 21.787 ( 2.510 1.899 8.519) 9.082 22.256 ( -9.231 -11.565 14.428) 20.667 22.256 ( 9.231 -11.565 14.428) 20.667 ======================= Grid point 85 (34/72) ======================= q-point: ( 0.00 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.498 ( 0.000 23.189 17.130) 28.830 2.563 ( 0.000 22.822 14.858) 27.233 2.850 ( 0.000 -0.794 3.988) 4.066 3.013 ( 0.000 -16.357 3.943) 16.826 3.049 ( 0.000 -14.362 8.511) 16.695 3.055 ( 0.000 -7.220 7.412) 10.348 3.386 ( 0.000 13.788 -4.019) 14.362 3.713 ( 0.000 -15.045 -10.958) 18.612 3.761 ( 0.000 23.554 10.364) 25.733 4.047 ( 0.000 0.848 -4.919) 4.992 4.423 ( 0.000 14.879 4.320) 15.494 4.462 ( 0.000 -2.675 -16.935) 17.145 4.537 ( 0.000 6.602 9.282) 11.391 4.579 ( 0.000 5.424 13.531) 14.577 4.605 ( 0.000 -4.055 -2.142) 4.586 4.941 ( 0.000 -4.805 11.699) 12.647 5.372 ( 0.000 4.432 -4.783) 6.521 5.404 ( 0.000 4.108 -5.855) 7.153 5.705 ( 0.000 -3.261 -7.101) 7.814 5.781 ( 0.000 -12.278 -2.166) 12.467 5.932 ( 0.000 3.200 -3.995) 5.119 6.024 ( 0.000 3.954 0.362) 3.971 6.174 ( 0.000 8.019 -2.587) 8.426 6.387 ( 0.000 -3.054 2.561) 3.985 6.708 ( 0.000 2.313 3.097) 3.866 6.742 ( 0.000 -1.813 -0.342) 1.845 6.747 ( 0.000 4.965 -14.375) 15.208 6.845 ( 0.000 -6.583 -10.666) 12.534 7.039 ( 0.000 2.686 -3.726) 4.593 7.154 ( 0.000 7.073 -7.040) 9.980 7.192 ( 0.000 -9.687 -2.262) 9.948 7.233 ( 0.000 -3.985 -1.446) 4.239 7.299 ( 0.000 7.392 -4.940) 8.891 7.614 ( 0.000 -17.588 -12.148) 21.375 8.028 ( 0.000 -1.364 -0.405) 1.423 8.045 ( 0.000 -3.001 1.291) 3.267 8.381 ( 0.000 3.962 -1.133) 4.121 8.437 ( 0.000 -2.047 -1.595) 2.595 8.728 ( 0.000 8.630 -9.988) 13.200 8.745 ( 0.000 4.404 1.237) 4.574 8.788 ( 0.000 3.299 -7.819) 8.487 8.822 ( 0.000 0.378 -5.317) 5.331 8.985 ( 0.000 -5.532 0.780) 5.587 8.986 ( 0.000 -8.064 4.723) 9.345 9.116 ( 0.000 5.308 -0.258) 5.314 9.193 ( 0.000 1.952 0.306) 1.976 9.469 ( 0.000 -8.014 -0.920) 8.066 9.501 ( 0.000 -7.176 -0.647) 7.205 10.399 ( 0.000 2.727 3.293) 4.276 10.429 ( 0.000 1.097 5.691) 5.796 10.483 ( 0.000 3.092 5.898) 6.660 10.553 ( 0.000 -2.266 9.017) 9.297 10.900 ( 0.000 1.082 2.196) 2.448 10.918 ( 0.000 -1.097 4.813) 4.936 11.167 ( 0.000 6.519 3.747) 7.519 11.174 ( 0.000 0.344 6.312) 6.321 11.218 ( 0.000 0.677 3.101) 3.174 11.359 ( 0.000 -7.502 -5.101) 9.072 11.946 ( 0.000 -2.413 -1.137) 2.668 11.959 ( 0.000 -2.152 -2.764) 3.503 12.270 ( 0.000 13.213 -9.978) 16.557 12.417 ( 0.000 9.452 -10.046) 13.794 12.633 ( 0.000 -7.905 -5.995) 9.921 12.827 ( 0.000 -15.306 -9.913) 18.236 13.766 ( 0.000 3.825 0.947) 3.940 13.800 ( 0.000 1.015 0.310) 1.061 14.024 ( 0.000 1.926 4.843) 5.212 14.096 ( 0.000 -4.933 6.104) 7.848 18.966 ( 0.000 1.719 1.098) 2.040 19.018 ( 0.000 -3.207 0.455) 3.240 19.164 ( 0.000 1.435 5.153) 5.350 19.214 ( 0.000 -3.237 4.554) 5.587 20.396 ( 0.000 8.274 -9.292) 12.442 20.439 ( 0.000 12.846 -7.716) 14.985 20.471 ( 0.000 2.302 -13.969) 14.158 20.652 ( 0.000 -6.398 -11.572) 13.223 21.105 ( 0.000 2.925 -1.157) 3.145 21.166 ( 0.000 -1.858 -2.635) 3.224 21.220 ( 0.000 0.971 -1.308) 1.629 21.256 ( 0.000 -1.933 -1.923) 2.726 21.796 ( 0.000 3.362 11.100) 11.598 21.823 ( 0.000 -0.678 10.267) 10.289 21.975 ( 0.000 2.662 12.186) 12.474 22.177 ( 0.000 -14.719 12.596) 19.373 ======================= Grid point 86 (35/72) ======================= q-point: ( 0.25 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.501 ( 1.530 21.286 14.907) 26.032 2.649 ( 7.538 21.366 12.588) 25.919 2.798 ( -5.509 6.071 6.177) 10.265 2.951 ( -3.979 -12.758 7.385) 15.269 3.026 ( -3.401 -8.958 7.938) 12.443 3.084 ( 3.535 -13.499 2.645) 14.202 3.222 ( -11.143 7.643 0.795) 13.536 3.534 ( -11.102 -13.567 -3.755) 17.928 3.850 ( 4.988 18.837 1.270) 19.527 4.092 ( 0.918 4.002 -9.581) 10.424 4.293 ( -6.740 1.462 2.229) 7.248 4.316 ( -5.385 -4.457 -3.634) 7.878 4.659 ( 8.974 10.188 1.059) 13.618 4.673 ( 8.124 12.989 11.951) 19.430 4.842 ( 7.750 -3.031 5.205) 9.815 4.952 ( 0.059 -3.842 10.509) 11.189 5.422 ( 6.940 4.895 -6.194) 10.512 5.489 ( 5.666 -1.536 -4.041) 7.127 5.661 ( -1.485 3.822 -7.296) 8.369 5.824 ( -1.301 -6.161 -0.611) 6.327 5.945 ( 2.279 7.256 -6.268) 9.855 6.022 ( -5.113 14.342 0.623) 15.239 6.120 ( 2.587 -8.305 -8.289) 12.015 6.311 ( -7.953 -6.953 0.601) 10.581 6.634 ( -4.412 2.311 0.013) 4.981 6.695 ( -2.401 1.906 -9.857) 10.323 6.730 ( -0.943 -1.187 -0.591) 1.627 6.772 ( -5.337 -3.838 -9.385) 11.458 7.062 ( 2.036 2.554 -3.080) 4.489 7.147 ( 1.021 -1.046 -3.822) 4.092 7.161 ( -1.340 -3.353 -1.671) 3.979 7.242 ( -0.473 -4.696 -1.995) 5.124 7.537 ( 14.247 3.745 -6.094) 15.942 7.718 ( 8.733 -11.258 -9.404) 17.072 8.001 ( -2.944 -0.906 -1.716) 3.526 8.029 ( -2.069 -3.356 -0.374) 3.960 8.397 ( 1.753 3.423 -0.943) 3.959 8.428 ( -0.156 -0.787 -0.942) 1.238 8.617 ( -6.602 4.927 -1.074) 8.307 8.723 ( -4.324 -1.022 -3.928) 5.930 8.798 ( 1.938 5.766 -6.262) 8.730 8.868 ( 2.189 -0.429 -5.516) 5.950 8.935 ( -3.462 -3.980 0.648) 5.315 8.970 ( -1.437 -4.173 -1.426) 4.638 9.146 ( 2.744 5.701 -0.124) 6.328 9.212 ( 1.326 3.531 0.636) 3.825 9.438 ( -2.197 -9.852 -1.290) 10.176 9.472 ( -2.391 -8.962 -0.981) 9.327 10.405 ( 0.808 3.530 3.656) 5.146 10.443 ( 0.816 2.579 6.235) 6.797 10.496 ( 0.486 0.444 4.602) 4.649 10.552 ( -0.148 -2.579 8.542) 8.924 10.885 ( 0.237 4.622 2.073) 5.072 10.956 ( 2.684 -1.429 4.470) 5.406 11.075 ( -4.290 2.445 4.788) 6.877 11.137 ( -3.619 -2.520 6.905) 8.193 11.335 ( 8.599 5.053 0.338) 9.979 11.478 ( 8.151 -6.582 -3.332) 10.994 11.804 ( -9.660 0.781 -2.120) 9.921 11.881 ( -7.486 -5.758 -2.870) 9.871 12.329 ( 4.686 14.703 -9.087) 17.908 12.457 ( 1.233 12.481 -8.887) 15.371 12.665 ( 3.096 -12.434 -6.526) 14.380 12.809 ( -1.746 -15.091 -9.218) 17.770 13.795 ( 2.523 3.835 1.590) 4.858 13.830 ( 2.640 1.146 1.498) 3.245 13.983 ( -3.296 1.363 4.462) 5.712 14.046 ( -4.143 -4.235 5.475) 8.067 19.003 ( 3.049 1.897 1.593) 3.929 19.059 ( 3.296 -3.396 0.980) 4.833 19.144 ( -1.866 1.471 4.498) 5.087 19.196 ( -1.610 -3.453 3.956) 5.493 20.397 ( 0.190 9.202 -9.338) 13.112 20.429 ( -0.831 12.425 -8.152) 14.884 20.496 ( 2.138 0.792 -13.575) 13.765 20.625 ( -2.386 -5.232 -12.023) 13.328 21.117 ( 1.085 2.701 -1.185) 3.143 21.170 ( 0.202 -0.825 -2.506) 2.646 21.204 ( -1.172 0.210 -1.060) 1.594 21.238 ( -1.439 -2.031 -1.856) 3.105 21.813 ( 1.675 3.792 10.748) 11.520 21.863 ( 2.345 1.608 10.420) 10.801 21.964 ( -0.171 -1.362 12.531) 12.606 22.129 ( -4.041 -13.139 12.667) 18.693 ======================= Grid point 87 (36/72) ======================= q-point: (-0.50 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.613 ( -8.563 15.946 11.298) 21.337 2.613 ( 8.563 15.946 11.298) 21.337 2.882 ( -12.857 18.848 8.021) 24.184 2.882 ( 12.857 18.848 8.021) 24.184 2.946 ( -3.191 -14.709 6.247) 16.296 2.946 ( 3.191 -14.709 6.247) 16.296 3.291 ( -10.106 -17.692 -2.134) 20.486 3.291 ( 10.106 -17.692 -2.134) 20.486 3.991 ( -7.496 15.652 -2.342) 17.512 3.991 ( 7.496 15.652 -2.342) 17.512 4.250 ( -1.892 -6.743 -2.234) 7.351 4.250 ( 1.892 -6.743 -2.234) 7.351 4.803 ( -1.295 8.544 3.892) 9.477 4.803 ( 1.295 8.544 3.892) 9.477 4.910 ( -3.164 1.124 11.484) 11.964 4.910 ( 3.164 1.124 11.484) 11.964 5.612 ( -4.108 2.604 -4.979) 6.961 5.612 ( 4.108 2.604 -4.979) 6.961 5.655 ( -10.941 5.791 -2.491) 12.628 5.655 ( 10.941 5.791 -2.491) 12.628 5.976 ( -0.946 4.737 -8.167) 9.489 5.976 ( 0.946 4.737 -8.167) 9.489 6.173 ( -2.167 -8.016 -3.623) 9.060 6.173 ( 2.167 -8.016 -3.623) 9.060 6.617 ( -3.643 3.755 -3.275) 6.172 6.617 ( 3.643 3.755 -3.275) 6.172 6.713 ( -0.716 -4.359 -4.757) 6.492 6.713 ( 0.716 -4.359 -4.757) 6.492 7.116 ( -2.444 -0.483 -2.895) 3.819 7.116 ( 2.444 -0.483 -2.895) 3.819 7.197 ( -2.805 -5.774 -2.146) 6.768 7.197 ( 2.805 -5.774 -2.146) 6.768 7.823 ( -8.589 4.048 -3.718) 10.197 7.823 ( 8.589 4.048 -3.718) 10.197 7.939 ( -4.536 -6.510 -4.781) 9.264 7.939 ( 4.536 -6.510 -4.781) 9.264 8.434 ( -1.708 5.746 -0.104) 5.995 8.434 ( 1.708 5.746 -0.104) 5.995 8.581 ( -5.812 -6.122 -0.345) 8.449 8.581 ( 5.812 -6.122 -0.345) 8.449 8.853 ( -2.684 2.890 -4.902) 6.292 8.853 ( 2.684 2.890 -4.902) 6.292 8.928 ( -2.095 -1.969 -4.610) 5.433 8.928 ( 2.095 -1.969 -4.610) 5.433 9.211 ( -2.118 6.987 0.811) 7.346 9.211 ( 2.118 6.987 0.811) 7.346 9.420 ( -1.371 -12.412 -1.652) 12.596 9.420 ( 1.371 -12.412 -1.652) 12.596 10.434 ( -1.446 4.768 5.113) 7.139 10.434 ( 1.446 4.768 5.113) 7.139 10.525 ( -2.031 -3.226 5.589) 6.766 10.525 ( 2.031 -3.226 5.589) 6.766 10.941 ( -4.075 6.898 2.766) 8.476 10.941 ( 4.075 6.898 2.766) 8.476 11.060 ( -3.221 -4.678 7.073) 9.071 11.060 ( 3.221 -4.678 7.073) 9.071 11.550 ( -9.762 4.452 -1.036) 10.779 11.550 ( 9.762 4.452 -1.036) 10.779 11.693 ( -8.087 -7.477 -3.355) 11.513 11.693 ( 8.087 -7.477 -3.355) 11.513 12.428 ( -3.483 14.530 -8.359) 17.121 12.428 ( 3.483 14.530 -8.359) 17.121 12.748 ( -3.649 -14.827 -7.818) 17.154 12.748 ( 3.649 -14.827 -7.818) 17.154 13.863 ( -2.516 4.628 3.228) 6.178 13.863 ( 2.516 4.628 3.228) 6.178 13.948 ( -3.235 -3.443 3.698) 5.999 13.948 ( 3.235 -3.443 3.698) 5.999 19.080 ( -3.391 2.048 2.886) 4.901 19.080 ( 3.391 2.048 2.886) 4.901 19.141 ( -3.248 -3.872 2.520) 5.647 19.141 ( 3.248 -3.872 2.520) 5.647 20.409 ( -0.825 11.004 -8.925) 14.192 20.409 ( 0.825 11.004 -8.925) 14.192 20.558 ( -3.266 -2.332 -12.885) 13.495 20.558 ( 3.266 -2.332 -12.885) 13.495 21.150 ( -1.714 2.320 -1.478) 3.241 21.150 ( 1.714 2.320 -1.478) 3.241 21.205 ( -1.258 -2.328 -1.633) 3.109 21.205 ( 1.258 -2.328 -1.633) 3.109 21.860 ( -2.111 5.391 10.577) 12.058 21.860 ( 2.111 5.391 10.577) 12.058 22.023 ( -4.861 -9.808 12.719) 16.781 22.023 ( 4.861 -9.808 12.719) 16.781 ======================= Grid point 105 (37/72) ======================= q-point: ( 0.00 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.125 ( 0.000 0.000 33.872) 33.872 2.190 ( 0.000 0.000 35.290) 35.290 2.207 ( 0.000 0.000 6.644) 6.644 2.789 ( 0.000 0.000 1.037) 1.037 2.968 ( 0.000 0.000 -11.606) 11.606 3.016 ( 0.000 0.000 -16.084) 16.084 3.072 ( 0.000 0.000 -1.423) 1.423 3.284 ( 0.000 0.000 -14.951) 14.951 3.492 ( 0.000 0.000 -12.438) 12.438 3.875 ( 0.000 0.000 6.401) 6.401 3.938 ( 0.000 0.000 56.219) 56.219 3.990 ( 0.000 0.000 -4.572) 4.572 4.301 ( 0.000 0.000 -13.241) 13.241 4.502 ( 0.000 0.000 -21.686) 21.686 4.507 ( 0.000 0.000 -10.936) 10.936 4.757 ( 0.000 0.000 -13.465) 13.465 5.253 ( 0.000 0.000 5.151) 5.151 5.355 ( 0.000 0.000 0.667) 0.667 5.550 ( 0.000 0.000 -7.930) 7.930 5.957 ( 0.000 0.000 8.095) 8.095 6.032 ( 0.000 0.000 0.713) 0.713 6.191 ( 0.000 0.000 6.931) 6.931 6.281 ( 0.000 0.000 1.276) 1.276 6.281 ( 0.000 0.000 -5.862) 5.862 6.539 ( 0.000 0.000 -3.137) 3.137 6.542 ( 0.000 0.000 10.434) 10.434 6.710 ( 0.000 0.000 -10.068) 10.068 6.894 ( 0.000 0.000 4.716) 4.716 7.099 ( 0.000 0.000 -1.018) 1.018 7.231 ( 0.000 0.000 -0.932) 0.932 7.315 ( 0.000 0.000 6.906) 6.906 7.317 ( 0.000 0.000 -9.537) 9.537 7.528 ( 0.000 0.000 -2.379) 2.379 7.744 ( 0.000 0.000 -3.553) 3.553 8.118 ( 0.000 0.000 -1.527) 1.527 8.122 ( 0.000 0.000 -5.949) 5.949 8.173 ( 0.000 0.000 -0.250) 0.250 8.209 ( 0.000 0.000 -8.761) 8.761 8.490 ( 0.000 0.000 -9.330) 9.330 8.688 ( 0.000 0.000 -7.249) 7.249 8.699 ( 0.000 0.000 -4.843) 4.843 8.725 ( 0.000 0.000 -4.498) 4.498 8.889 ( 0.000 0.000 -1.136) 1.136 8.905 ( 0.000 0.000 -2.778) 2.778 9.082 ( 0.000 0.000 -3.192) 3.192 9.248 ( 0.000 0.000 -3.792) 3.792 9.801 ( 0.000 0.000 -3.343) 3.343 9.892 ( 0.000 0.000 -5.145) 5.145 10.279 ( 0.000 0.000 4.933) 4.933 10.373 ( 0.000 0.000 5.430) 5.430 10.585 ( 0.000 0.000 0.558) 0.558 10.642 ( 0.000 0.000 -2.785) 2.785 10.699 ( 0.000 0.000 -0.136) 0.136 10.811 ( 0.000 0.000 -7.965) 7.965 11.063 ( 0.000 0.000 3.731) 3.731 11.178 ( 0.000 0.000 -1.135) 1.135 11.446 ( 0.000 0.000 1.110) 1.110 11.561 ( 0.000 0.000 18.488) 18.488 11.574 ( 0.000 0.000 18.887) 18.887 11.857 ( 0.000 0.000 0.471) 0.471 12.313 ( 0.000 0.000 -1.344) 1.344 12.390 ( 0.000 0.000 -0.448) 0.448 12.996 ( 0.000 0.000 -12.857) 12.857 13.135 ( 0.000 0.000 -15.687) 15.687 13.563 ( 0.000 0.000 5.667) 5.667 13.719 ( 0.000 0.000 6.652) 6.652 14.055 ( 0.000 0.000 2.937) 2.937 14.625 ( 0.000 0.000 -6.126) 6.126 18.991 ( 0.000 0.000 2.935) 2.935 19.161 ( 0.000 0.000 0.883) 0.883 19.385 ( 0.000 0.000 3.482) 3.482 19.475 ( 0.000 0.000 2.629) 2.629 19.509 ( 0.000 0.000 1.649) 1.649 19.670 ( 0.000 0.000 -2.230) 2.230 19.746 ( 0.000 0.000 -3.530) 3.530 20.252 ( 0.000 0.000 -17.727) 17.727 21.079 ( 0.000 0.000 -0.178) 0.178 21.141 ( 0.000 0.000 -1.242) 1.242 21.235 ( 0.000 0.000 -1.032) 1.032 21.257 ( 0.000 0.000 -0.336) 0.336 21.780 ( 0.000 0.000 7.061) 7.061 22.000 ( 0.000 0.000 3.537) 3.537 22.468 ( 0.000 0.000 14.784) 14.784 23.186 ( 0.000 0.000 -5.590) 5.590 ======================= Grid point 106 (38/72) ======================= q-point: ( 0.25 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.193 ( 6.320 0.000 27.124) 27.850 2.242 ( 5.089 0.000 32.903) 33.294 2.307 ( 6.370 0.000 11.726) 13.344 2.663 ( -10.033 0.000 12.485) 16.017 2.908 ( -4.796 0.000 -8.203) 9.503 2.957 ( -4.815 0.000 -14.624) 15.396 3.114 ( 3.355 0.000 -11.866) 12.331 3.320 ( 4.160 0.000 -15.270) 15.826 3.378 ( -7.823 0.000 -16.199) 17.990 3.724 ( -11.059 0.000 -1.241) 11.129 4.070 ( 11.035 0.000 43.869) 45.236 4.137 ( 10.557 0.000 4.395) 11.436 4.395 ( 7.462 0.000 -14.006) 15.870 4.526 ( 2.428 0.000 -17.121) 17.292 4.588 ( 3.746 0.000 -10.476) 11.126 4.869 ( 7.583 0.000 -10.541) 12.985 5.143 ( -16.508 0.000 15.396) 22.573 5.198 ( -6.110 0.000 -2.513) 6.607 5.506 ( -0.935 0.000 -3.335) 3.464 5.843 ( -9.792 0.000 10.270) 14.190 5.914 ( -5.577 0.000 6.139) 8.294 6.100 ( -5.379 0.000 -5.221) 7.496 6.231 ( -3.549 0.000 -4.896) 6.047 6.407 ( 10.003 0.000 -7.829) 12.703 6.540 ( -0.369 0.000 4.600) 4.615 6.618 ( 3.282 0.000 -5.487) 6.393 6.806 ( 6.625 0.000 3.317) 7.409 6.826 ( -5.796 0.000 0.786) 5.849 7.150 ( 2.708 0.000 1.037) 2.900 7.211 ( -1.300 0.000 0.587) 1.427 7.339 ( 2.589 0.000 5.258) 5.861 7.448 ( 9.793 0.000 -9.339) 13.532 7.502 ( -2.419 0.000 -1.540) 2.867 7.755 ( -0.617 0.000 -4.171) 4.216 8.107 ( -1.305 0.000 -5.686) 5.834 8.121 ( 0.428 0.000 -3.182) 3.210 8.130 ( 0.400 0.000 -4.337) 4.355 8.229 ( -1.395 0.000 -5.748) 5.915 8.493 ( 2.176 0.000 -7.386) 7.700 8.700 ( 0.101 0.000 -4.512) 4.513 8.718 ( -0.568 0.000 -4.139) 4.178 8.780 ( 0.057 0.000 -14.099) 14.099 8.891 ( 0.221 0.000 -1.677) 1.692 8.903 ( -0.177 0.000 -2.674) 2.679 8.969 ( -1.384 0.000 3.516) 3.778 9.226 ( -2.924 0.000 -5.854) 6.543 9.813 ( 2.994 0.000 -1.147) 3.207 9.974 ( 1.814 0.000 -3.282) 3.750 10.293 ( 1.206 0.000 4.929) 5.074 10.360 ( -1.147 0.000 5.272) 5.395 10.592 ( 0.612 0.000 0.195) 0.642 10.632 ( -0.831 0.000 -2.159) 2.313 10.726 ( 3.223 0.000 -3.790) 4.975 10.806 ( -0.191 0.000 -6.103) 6.106 11.073 ( 1.307 0.000 1.968) 2.362 11.224 ( 1.333 0.000 -8.626) 8.729 11.444 ( 2.062 0.000 7.103) 7.397 11.565 ( 0.271 0.000 18.520) 18.522 11.574 ( -0.052 0.000 18.807) 18.807 11.804 ( -5.870 0.000 1.789) 6.137 12.256 ( -1.817 0.000 -1.535) 2.379 12.372 ( -2.718 0.000 -1.235) 2.985 13.017 ( 1.752 0.000 -13.302) 13.416 13.115 ( -1.741 0.000 -15.300) 15.399 13.631 ( 5.869 0.000 6.428) 8.704 13.816 ( 6.062 0.000 9.419) 11.201 14.022 ( -1.028 0.000 0.388) 1.099 14.478 ( -11.913 0.000 -2.772) 12.231 19.027 ( 3.238 0.000 3.509) 4.774 19.190 ( -0.739 0.000 3.952) 4.021 19.479 ( 0.349 0.000 2.504) 2.528 19.493 ( 11.559 0.000 -4.589) 12.437 19.502 ( -0.518 0.000 1.820) 1.892 19.682 ( 1.059 0.000 -2.447) 2.667 19.736 ( -0.883 0.000 -3.358) 3.473 20.130 ( -10.497 0.000 -16.516) 19.569 21.089 ( 0.858 0.000 -0.216) 0.885 21.134 ( -0.646 0.000 -0.978) 1.172 21.241 ( 0.511 0.000 -1.380) 1.472 21.256 ( -0.110 0.000 -0.701) 0.710 21.810 ( 2.605 0.000 6.657) 7.149 21.962 ( -3.079 0.000 4.472) 5.429 22.557 ( 7.630 0.000 12.623) 14.750 23.052 ( -10.848 0.000 -0.709) 10.871 ======================= Grid point 107 (39/72) ======================= q-point: (-0.50 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.345 ( -4.654 0.000 19.818) 20.357 2.345 ( 4.654 0.000 19.818) 20.357 2.420 ( -10.576 0.000 24.970) 27.117 2.420 ( 10.576 0.000 24.970) 27.117 2.858 ( -2.350 0.000 -10.885) 11.136 2.858 ( 2.350 0.000 -10.885) 11.136 3.217 ( -6.156 0.000 -17.750) 18.788 3.217 ( 6.156 0.000 -17.750) 18.788 3.479 ( -9.914 0.000 -10.493) 14.436 3.479 ( 9.914 0.000 -10.493) 14.436 4.282 ( -3.106 0.000 12.754) 13.127 4.282 ( 3.106 0.000 12.754) 13.127 4.562 ( -5.926 0.000 -14.269) 15.450 4.562 ( 5.926 0.000 -14.269) 15.450 4.689 ( -16.540 0.000 12.339) 20.635 4.689 ( 16.540 0.000 12.339) 20.635 5.059 ( -6.891 0.000 -4.711) 8.348 5.059 ( 6.891 0.000 -4.711) 8.348 5.605 ( -9.541 0.000 6.629) 11.618 5.605 ( 9.541 0.000 6.629) 11.618 5.920 ( -6.405 0.000 -0.221) 6.409 5.920 ( 6.405 0.000 -0.221) 6.409 6.345 ( -9.957 0.000 -8.125) 12.851 6.345 ( 9.957 0.000 -8.125) 12.851 6.645 ( -10.303 0.000 -5.196) 11.539 6.645 ( 10.303 0.000 -5.196) 11.539 6.808 ( -6.065 0.000 4.684) 7.663 6.808 ( 6.065 0.000 4.684) 7.663 7.186 ( -1.073 0.000 2.874) 3.068 7.186 ( 1.073 0.000 2.874) 3.068 7.425 ( -4.344 0.000 0.958) 4.448 7.425 ( 4.344 0.000 0.958) 4.448 7.659 ( -7.909 0.000 -7.712) 11.047 7.659 ( 7.909 0.000 -7.712) 11.047 8.132 ( -0.320 0.000 -3.782) 3.796 8.132 ( 0.320 0.000 -3.782) 3.796 8.154 ( -4.276 0.000 -6.436) 7.727 8.154 ( 4.276 0.000 -6.436) 7.727 8.613 ( -8.417 0.000 -7.084) 11.001 8.613 ( 8.417 0.000 -7.084) 11.001 8.706 ( -0.440 0.000 -3.996) 4.021 8.706 ( 0.440 0.000 -3.996) 4.021 8.898 ( -0.308 0.000 -2.376) 2.396 8.898 ( 0.308 0.000 -2.376) 2.396 9.111 ( -7.500 0.000 -4.925) 8.972 9.111 ( 7.500 0.000 -4.925) 8.972 9.917 ( -5.299 0.000 0.269) 5.306 9.917 ( 5.299 0.000 0.269) 5.306 10.327 ( -1.681 0.000 5.017) 5.292 10.327 ( 1.681 0.000 5.017) 5.292 10.611 ( -0.988 0.000 -0.850) 1.303 10.611 ( 0.988 0.000 -0.850) 1.303 10.795 ( -1.631 0.000 -5.294) 5.540 10.795 ( 1.631 0.000 -5.294) 5.540 11.154 ( -5.645 0.000 -6.528) 8.630 11.154 ( 5.645 0.000 -6.528) 8.630 11.571 ( -0.219 0.000 18.640) 18.642 11.571 ( 0.219 0.000 18.640) 18.642 11.604 ( -10.470 0.000 5.965) 12.050 11.604 ( 10.470 0.000 5.965) 12.050 12.288 ( -3.839 0.000 -1.925) 4.294 12.288 ( 3.839 0.000 -1.925) 4.294 13.066 ( -2.469 0.000 -14.330) 14.541 13.066 ( 2.469 0.000 -14.330) 14.541 13.786 ( -6.885 0.000 8.599) 11.016 13.786 ( 6.885 0.000 8.599) 11.016 14.181 ( -13.255 0.000 0.051) 13.255 14.181 ( 13.255 0.000 0.051) 13.255 19.119 ( -4.541 0.000 4.652) 6.501 19.119 ( 4.541 0.000 4.652) 6.501 19.489 ( -0.583 0.000 2.183) 2.259 19.489 ( 0.583 0.000 2.183) 2.259 19.711 ( -1.342 0.000 -2.925) 3.218 19.711 ( 1.342 0.000 -2.925) 3.218 19.826 ( -16.089 0.000 -12.894) 20.618 19.826 ( 16.089 0.000 -12.894) 20.618 21.113 ( -1.170 0.000 -0.481) 1.265 21.113 ( 1.170 0.000 -0.481) 1.265 21.252 ( -0.352 0.000 -1.345) 1.390 21.252 ( 0.352 0.000 -1.345) 1.390 21.883 ( -3.732 0.000 5.704) 6.817 21.883 ( 3.732 0.000 5.704) 6.817 22.782 ( -12.219 0.000 7.269) 14.217 22.782 ( 12.219 0.000 7.269) 14.217 ======================= Grid point 110 (40/72) ======================= q-point: ( 0.00 0.14 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.262 ( 0.000 8.431 32.120) 33.208 2.299 ( 0.000 14.251 32.276) 35.282 2.472 ( 0.000 19.957 4.955) 20.563 2.741 ( 0.000 -0.431 4.741) 4.760 3.073 ( 0.000 6.841 -2.556) 7.303 3.189 ( 0.000 15.295 -13.914) 20.677 3.208 ( 0.000 10.942 -8.785) 14.032 3.344 ( 0.000 4.846 -18.635) 19.255 3.549 ( 0.000 3.989 -7.689) 8.662 3.711 ( 0.000 -10.280 9.063) 13.705 4.094 ( 0.000 3.799 -7.122) 8.071 4.101 ( 0.000 15.419 51.138) 53.412 4.447 ( 0.000 13.422 -14.052) 19.432 4.483 ( 0.000 -1.047 -7.106) 7.182 4.542 ( 0.000 3.401 -16.767) 17.108 4.777 ( 0.000 2.021 -9.577) 9.788 5.032 ( 0.000 -12.761 1.412) 12.839 5.360 ( 0.000 1.261 -0.790) 1.488 5.747 ( 0.000 10.687 -7.134) 12.849 5.793 ( 0.000 -12.541 5.427) 13.665 6.020 ( 0.000 -1.060 -2.274) 2.508 6.139 ( 0.000 -4.604 4.908) 6.730 6.177 ( 0.000 -7.317 1.763) 7.526 6.369 ( 0.000 4.010 -6.860) 7.946 6.460 ( 0.000 -6.177 -3.358) 7.031 6.545 ( 0.000 1.131 5.180) 5.302 6.758 ( 0.000 4.393 -5.382) 6.947 6.945 ( 0.000 3.598 4.053) 5.420 7.061 ( 0.000 -4.347 0.487) 4.374 7.138 ( 0.000 -6.687 -4.077) 7.832 7.308 ( 0.000 -0.044 2.947) 2.947 7.324 ( 0.000 -0.147 4.860) 4.863 7.501 ( 0.000 -6.293 -8.430) 10.519 7.768 ( 0.000 3.484 -7.207) 8.005 8.086 ( 0.000 -8.814 -8.686) 12.375 8.108 ( 0.000 -0.373 -0.545) 0.660 8.210 ( 0.000 2.412 -2.435) 3.427 8.219 ( 0.000 6.373 -5.953) 8.721 8.461 ( 0.000 -2.272 -8.475) 8.774 8.573 ( 0.000 -5.044 -8.472) 9.860 8.709 ( 0.000 0.694 -4.098) 4.156 8.771 ( 0.000 0.870 -2.850) 2.980 8.939 ( 0.000 3.744 -0.439) 3.769 8.966 ( 0.000 4.438 -0.046) 4.438 9.113 ( 0.000 2.125 -2.934) 3.623 9.234 ( 0.000 -1.734 -3.854) 4.226 9.741 ( 0.000 -5.140 -2.538) 5.733 9.808 ( 0.000 -6.430 -2.276) 6.821 10.320 ( 0.000 3.554 4.770) 5.948 10.401 ( 0.000 2.632 5.829) 6.395 10.562 ( 0.000 -4.382 -0.116) 4.384 10.698 ( 0.000 5.669 -4.606) 7.305 10.789 ( 0.000 6.676 -1.532) 6.850 10.836 ( 0.000 1.558 -2.314) 2.790 11.038 ( 0.000 2.527 1.441) 2.909 11.196 ( 0.000 0.183 4.732) 4.735 11.417 ( 0.000 -1.620 1.296) 2.075 11.530 ( 0.000 -3.650 15.758) 16.175 11.655 ( 0.000 6.899 11.913) 13.766 11.833 ( 0.000 -2.094 -0.467) 2.146 12.233 ( 0.000 -6.982 -1.365) 7.114 12.354 ( 0.000 -3.097 -0.043) 3.097 12.940 ( 0.000 -5.393 -10.704) 11.986 13.097 ( 0.000 -4.269 -14.571) 15.184 13.600 ( 0.000 3.228 3.831) 5.010 13.720 ( 0.000 0.512 5.006) 5.032 14.054 ( 0.000 -0.003 2.517) 2.517 14.511 ( 0.000 -9.184 -3.086) 9.688 18.981 ( 0.000 -0.580 2.569) 2.634 19.143 ( 0.000 -1.805 0.038) 1.806 19.324 ( 0.000 -3.695 5.067) 6.271 19.458 ( 0.000 -3.543 2.354) 4.254 19.678 ( 0.000 15.921 -1.737) 16.016 19.771 ( 0.000 8.973 -3.307) 9.563 19.866 ( 0.000 9.306 -4.085) 10.164 20.305 ( 0.000 4.317 -17.312) 17.842 21.079 ( 0.000 -0.030 0.003) 0.030 21.142 ( 0.000 0.125 -1.244) 1.250 21.243 ( 0.000 0.645 -1.159) 1.327 21.246 ( 0.000 -1.003 -0.241) 1.032 21.799 ( 0.000 1.901 7.282) 7.526 21.994 ( 0.000 -0.508 4.079) 4.111 22.416 ( 0.000 -4.692 14.322) 15.071 23.038 ( 0.000 -12.910 -1.969) 13.059 ======================= Grid point 111 (41/72) ======================= q-point: ( 0.25 0.14 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.299 ( 3.808 6.228 29.464) 30.355 2.371 ( 6.236 14.195 27.916) 31.933 2.512 ( 2.146 14.917 7.522) 16.844 2.670 ( -6.488 3.453 11.434) 13.593 3.068 ( -0.121 7.914 -7.819) 11.126 3.112 ( -3.938 15.260 -5.852) 16.812 3.219 ( -0.541 11.833 -13.481) 17.946 3.329 ( -1.845 3.638 -16.060) 16.570 3.445 ( -5.138 2.757 -11.515) 12.907 3.629 ( -7.774 -7.718 4.228) 11.742 4.181 ( 8.070 3.660 -0.489) 8.874 4.229 ( 10.928 12.785 38.536) 42.047 4.500 ( 3.380 8.141 -14.222) 16.732 4.537 ( 0.321 0.947 -13.790) 13.826 4.597 ( 7.058 3.280 -2.213) 8.092 4.883 ( 5.789 1.192 -6.181) 8.552 5.013 ( -0.466 -9.780 -2.890) 10.209 5.206 ( -14.186 6.150 6.569) 16.799 5.649 ( -4.791 5.055 -3.119) 7.631 5.719 ( -5.836 -6.712 3.446) 9.539 5.944 ( -5.669 0.695 5.078) 7.643 6.064 ( 2.826 -6.889 -4.050) 8.476 6.196 ( -11.267 0.653 -5.596) 12.597 6.363 ( 11.169 -5.179 -2.464) 12.555 6.468 ( -3.901 -2.827 -0.236) 4.824 6.650 ( 3.376 0.888 -4.525) 5.715 6.756 ( 1.844 -2.650 0.179) 3.233 6.839 ( -5.345 0.637 1.611) 5.619 7.189 ( 6.447 1.238 0.714) 6.604 7.219 ( 5.139 -2.496 -2.345) 6.176 7.319 ( 0.567 -1.276 3.000) 3.309 7.350 ( 1.768 -2.970 3.521) 4.934 7.537 ( 3.581 -2.437 -9.107) 10.085 7.752 ( -2.026 0.779 -6.629) 6.975 8.023 ( -2.173 -5.007 -5.471) 7.728 8.104 ( -1.584 -2.393 -3.040) 4.181 8.225 ( 0.636 3.464 -4.902) 6.036 8.231 ( 0.611 3.892 -4.842) 6.242 8.463 ( 1.218 -1.883 -7.565) 7.891 8.587 ( -1.038 -6.237 -8.723) 10.773 8.747 ( 2.372 2.087 -3.693) 4.860 8.797 ( 3.154 -0.404 -5.020) 5.942 8.935 ( -1.124 3.567 -1.667) 4.094 8.975 ( -3.661 1.132 1.756) 4.215 9.002 ( -0.772 5.884 -1.706) 6.175 9.206 ( -3.341 -2.031 -5.443) 6.702 9.773 ( 2.761 -4.350 -1.500) 5.366 9.852 ( 1.709 -9.158 -1.940) 9.516 10.340 ( 1.634 3.803 4.709) 6.269 10.399 ( -0.273 2.535 5.069) 5.675 10.560 ( -0.034 -3.331 0.243) 3.340 10.635 ( -3.870 4.737 -0.522) 6.139 10.790 ( 0.148 0.198 -2.582) 2.593 10.854 ( -0.081 3.435 0.209) 3.442 11.075 ( 4.636 4.896 -3.288) 7.502 11.266 ( 3.033 2.260 -3.380) 5.073 11.417 ( 2.071 -1.600 5.124) 5.754 11.546 ( 1.367 -2.464 15.769) 16.019 11.630 ( -2.008 4.968 13.249) 14.292 11.786 ( -5.659 -1.425 1.256) 5.970 12.186 ( -0.922 -6.072 -1.542) 6.332 12.333 ( -2.802 -3.176 -0.844) 4.319 12.970 ( 2.352 -4.743 -11.601) 12.752 13.077 ( -1.727 -4.165 -14.150) 14.851 13.658 ( 5.089 2.515 4.858) 7.471 13.805 ( 5.594 -0.451 7.434) 9.315 14.022 ( -1.432 -0.061 0.548) 1.534 14.390 ( -9.903 -7.157 -1.147) 12.273 19.022 ( 3.491 -0.325 3.131) 4.700 19.177 ( 0.251 -1.046 3.049) 3.233 19.339 ( 2.608 -6.368 1.623) 7.070 19.450 ( -0.808 -4.130 2.199) 4.748 19.715 ( 3.197 14.125 -3.789) 14.970 19.775 ( 0.242 8.607 -3.467) 9.282 19.878 ( 1.681 10.724 -5.058) 11.976 20.210 ( -8.076 6.306 -16.039) 19.032 21.089 ( 0.837 -0.046 -0.112) 0.845 21.134 ( -0.742 -0.032 -0.993) 1.240 21.244 ( 0.062 -0.144 -1.088) 1.100 21.246 ( -0.014 -0.633 -0.743) 0.977 21.827 ( 2.435 1.727 6.879) 7.499 21.962 ( -2.588 0.117 4.894) 5.537 22.494 ( 6.782 -5.603 12.422) 15.222 22.926 ( -9.152 -11.107 1.619) 14.483 ======================= Grid point 112 (42/72) ======================= q-point: (-0.50 0.14 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.437 ( -7.683 3.779 19.891) 21.656 2.437 ( 7.683 3.779 19.891) 21.656 2.531 ( -6.086 13.628 19.910) 24.883 2.531 ( 6.086 13.628 19.910) 24.883 3.060 ( -1.478 14.737 -8.848) 17.253 3.060 ( 1.478 14.737 -8.848) 17.253 3.250 ( -3.878 6.115 -14.203) 15.942 3.250 ( 3.878 6.115 -14.203) 15.942 3.456 ( -5.687 -2.963 -5.948) 8.746 3.456 ( 5.687 -2.963 -5.948) 8.746 4.369 ( -5.544 6.009 3.635) 8.947 4.369 ( 5.544 6.009 3.635) 8.947 4.540 ( -3.628 -0.403 -0.348) 3.667 4.540 ( 3.628 -0.403 -0.348) 3.667 4.790 ( -13.955 9.146 4.839) 17.372 4.790 ( 13.955 9.146 4.839) 17.372 5.015 ( -3.399 -1.857 -1.569) 4.179 5.015 ( 3.399 -1.857 -1.569) 4.179 5.617 ( -2.451 0.449 -0.852) 2.634 5.617 ( 2.451 0.449 -0.852) 2.634 5.950 ( -7.622 0.311 0.212) 7.631 5.950 ( 7.622 0.311 0.212) 7.631 6.253 ( -11.513 -5.224 -4.669) 13.477 6.253 ( 11.513 -5.224 -4.669) 13.477 6.620 ( -10.748 -3.517 -3.439) 11.820 6.620 ( 10.748 -3.517 -3.439) 11.820 6.771 ( -4.448 -1.384 0.988) 4.762 6.771 ( 4.448 -1.384 0.988) 4.762 7.267 ( -1.051 4.694 1.338) 4.992 7.267 ( 1.051 4.694 1.338) 4.992 7.358 ( -1.782 -6.177 -0.185) 6.431 7.358 ( 1.782 -6.177 -0.185) 6.431 7.653 ( -6.205 -0.361 -7.203) 9.514 7.653 ( 6.205 -0.361 -7.203) 9.514 8.044 ( -3.150 -4.209 -4.148) 6.697 8.044 ( 3.150 -4.209 -4.148) 6.697 8.234 ( -0.212 4.013 -5.133) 6.519 8.234 ( 0.212 4.013 -5.133) 6.519 8.523 ( -3.726 -4.380 -7.304) 9.296 8.523 ( 3.726 -4.380 -7.304) 9.296 8.801 ( -3.140 4.867 -2.987) 6.517 8.801 ( 3.140 4.867 -2.987) 6.517 8.914 ( -1.818 0.657 -2.343) 3.037 8.914 ( 1.818 0.657 -2.343) 3.037 9.098 ( -5.824 -0.617 -3.759) 6.959 9.098 ( 5.824 -0.617 -3.759) 6.959 9.839 ( -2.506 -7.123 -0.913) 7.606 9.839 ( 2.506 -7.123 -0.913) 7.606 10.380 ( -1.621 3.449 4.493) 5.892 10.380 ( 1.621 3.449 4.493) 5.892 10.572 ( -1.526 0.160 0.706) 1.689 10.572 ( 1.526 0.160 0.706) 1.689 10.818 ( -2.213 -0.154 0.531) 2.281 10.818 ( 2.213 -0.154 0.531) 2.281 11.214 ( -6.116 5.717 -8.859) 12.189 11.214 ( 6.116 5.717 -8.859) 12.189 11.567 ( -6.014 -0.663 10.436) 12.063 11.567 ( 6.014 -0.663 10.436) 12.063 11.600 ( -6.188 -0.133 10.184) 11.917 11.600 ( 6.188 -0.133 10.184) 11.917 12.241 ( -4.632 -3.891 -1.700) 6.284 12.241 ( 4.632 -3.891 -1.700) 6.284 13.027 ( -2.616 -4.121 -13.076) 13.957 13.027 ( 2.616 -4.121 -13.076) 13.957 13.794 ( -5.898 0.954 7.385) 9.499 13.794 ( 5.898 0.954 7.385) 9.499 14.140 ( -11.116 -3.390 0.033) 11.622 14.140 ( 11.116 -3.390 0.033) 11.622 19.116 ( -4.466 -0.141 4.361) 6.244 19.116 ( 4.466 -0.141 4.361) 6.244 19.414 ( -2.702 -6.265 1.262) 6.939 19.414 ( 2.702 -6.265 1.262) 6.939 19.771 ( -1.032 8.601 -4.159) 9.609 19.771 ( 1.032 8.601 -4.159) 9.609 19.998 ( -9.357 11.289 -11.524) 18.649 19.998 ( 9.357 11.289 -11.524) 18.649 21.112 ( -1.127 -0.100 -0.485) 1.231 21.112 ( 1.127 -0.100 -0.485) 1.231 21.245 ( -0.060 -0.593 -1.101) 1.252 21.245 ( 0.060 -0.593 -1.101) 1.252 21.894 ( -3.315 1.107 5.998) 6.942 21.894 ( 3.315 1.107 5.998) 6.942 22.694 ( -10.686 -7.912 7.869) 15.450 22.694 ( 10.686 -7.912 7.869) 15.450 ======================= Grid point 115 (43/72) ======================= q-point: ( 0.00 0.29 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.518 ( 0.000 14.986 27.241) 31.091 2.630 ( 0.000 15.670 29.310) 33.236 2.814 ( 0.000 6.862 7.875) 10.445 2.869 ( 0.000 14.661 -4.539) 15.348 3.311 ( 0.000 8.416 3.074) 8.960 3.340 ( 0.000 -1.028 -11.467) 11.513 3.472 ( 0.000 16.392 3.949) 16.861 3.503 ( 0.000 -7.734 14.700) 16.611 3.571 ( 0.000 11.615 -19.244) 22.478 3.585 ( 0.000 -0.419 -4.407) 4.427 4.109 ( 0.000 -0.840 -15.047) 15.071 4.473 ( 0.000 6.184 9.582) 11.404 4.561 ( 0.000 19.736 32.500) 38.024 4.657 ( 0.000 6.909 -9.662) 11.879 4.717 ( 0.000 1.512 -0.414) 1.567 4.848 ( 0.000 8.294 -2.974) 8.811 4.936 ( 0.000 9.524 -14.438) 17.296 5.367 ( 0.000 -5.957 -1.017) 6.043 5.584 ( 0.000 -0.975 -1.273) 1.604 5.867 ( 0.000 0.117 -7.068) 7.069 5.978 ( 0.000 -1.698 0.466) 1.761 5.987 ( 0.000 -10.503 -3.228) 10.988 6.023 ( 0.000 -6.113 -7.820) 9.925 6.377 ( 0.000 0.127 -1.003) 1.011 6.419 ( 0.000 1.847 -13.445) 13.572 6.624 ( 0.000 5.692 2.720) 6.308 6.869 ( 0.000 5.852 -1.041) 5.944 6.911 ( 0.000 -11.134 3.686) 11.728 6.980 ( 0.000 -6.338 0.431) 6.353 7.002 ( 0.000 0.864 1.895) 2.082 7.283 ( 0.000 -2.634 1.072) 2.844 7.295 ( 0.000 -7.174 -4.605) 8.525 7.317 ( 0.000 -4.421 -1.711) 4.741 7.718 ( 0.000 -12.115 -12.886) 17.687 7.945 ( 0.000 -0.760 -6.387) 6.432 8.090 ( 0.000 -1.950 -1.164) 2.271 8.266 ( 0.000 3.376 -2.187) 4.023 8.377 ( 0.000 7.743 -5.845) 9.701 8.411 ( 0.000 -1.901 -6.984) 7.238 8.549 ( 0.000 2.527 -8.723) 9.081 8.726 ( 0.000 0.789 -3.477) 3.566 8.749 ( 0.000 -2.238 -1.226) 2.552 9.022 ( 0.000 4.171 0.690) 4.228 9.065 ( 0.000 2.671 -1.684) 3.158 9.141 ( 0.000 1.602 1.731) 2.358 9.159 ( 0.000 -5.207 -2.487) 5.770 9.612 ( 0.000 -6.617 -2.183) 6.968 9.640 ( 0.000 -9.643 -1.911) 9.830 10.405 ( 0.000 3.786 4.208) 5.660 10.482 ( 0.000 4.650 4.718) 6.624 10.523 ( 0.000 1.366 5.759) 5.919 10.713 ( 0.000 0.299 2.878) 2.893 10.904 ( 0.000 4.288 5.983) 7.361 10.954 ( 0.000 7.860 -0.950) 7.918 11.163 ( 0.000 -2.472 8.719) 9.063 11.231 ( 0.000 10.405 -7.906) 13.068 11.379 ( 0.000 -2.274 3.199) 3.925 11.398 ( 0.000 -8.044 10.061) 12.881 11.793 ( 0.000 -0.599 -4.759) 4.797 11.860 ( 0.000 12.169 2.049) 12.340 12.053 ( 0.000 -9.008 -1.586) 9.147 12.286 ( 0.000 -2.393 0.970) 2.582 12.769 ( 0.000 -10.489 -7.122) 12.679 12.929 ( 0.000 -11.501 -11.854) 16.517 13.683 ( 0.000 4.168 0.748) 4.234 13.751 ( 0.000 2.185 0.889) 2.359 14.058 ( 0.000 0.581 2.141) 2.218 14.312 ( 0.000 -8.472 0.320) 8.478 18.975 ( 0.000 0.121 1.886) 1.890 19.087 ( 0.000 -3.170 -0.570) 3.221 19.276 ( 0.000 -0.853 6.820) 6.873 19.376 ( 0.000 -3.668 4.100) 5.501 20.012 ( 0.000 12.559 -5.714) 13.798 20.033 ( 0.000 15.058 -7.683) 16.905 20.078 ( 0.000 9.788 -5.549) 11.251 20.397 ( 0.000 3.525 -15.702) 16.093 21.079 ( 0.000 0.203 0.516) 0.554 21.145 ( 0.000 0.065 -1.106) 1.108 21.221 ( 0.000 -1.128 -0.083) 1.131 21.252 ( 0.000 -0.132 -1.346) 1.353 21.868 ( 0.000 4.837 7.821) 9.196 21.986 ( 0.000 -0.003 5.683) 5.683 22.288 ( 0.000 -6.659 12.849) 14.472 22.703 ( 0.000 -17.178 3.644) 17.560 ======================= Grid point 116 (44/72) ======================= q-point: ( 0.25 0.29 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.495 ( -0.186 11.736 21.757) 24.721 2.686 ( 4.612 13.973 24.211) 28.332 2.742 ( -6.524 8.663 9.150) 14.190 2.843 ( -1.321 8.939 -2.614) 9.407 3.294 ( -2.596 5.251 -2.897) 6.535 3.309 ( -2.144 2.547 -1.213) 3.543 3.430 ( -4.859 -6.183 1.289) 7.969 3.460 ( -7.255 0.286 -0.254) 7.265 3.514 ( 2.653 18.750 4.835) 19.544 3.613 ( 1.497 14.634 -10.431) 18.033 4.184 ( 6.346 -2.002 -8.133) 10.509 4.499 ( -4.760 -0.554 3.890) 6.172 4.569 ( 4.911 4.044 5.977) 8.729 4.634 ( 3.202 15.670 15.707) 22.417 4.826 ( 6.744 9.358 -0.909) 11.570 4.964 ( 5.519 6.057 -3.957) 9.100 4.980 ( 4.676 12.424 -10.822) 17.127 5.404 ( -2.602 8.928 -6.213) 11.184 5.521 ( -0.827 -4.533 3.625) 5.863 5.717 ( -8.223 -3.762 -4.696) 10.189 5.826 ( -7.619 -5.439 -2.922) 9.807 5.989 ( 1.211 -4.676 -6.239) 7.890 6.157 ( 2.951 -5.241 -2.690) 6.589 6.245 ( -4.499 -2.498 -8.129) 9.621 6.512 ( -2.116 4.996 -2.675) 6.049 6.613 ( 3.224 -1.997 0.894) 3.896 6.740 ( -4.558 -0.863 -0.706) 4.692 6.834 ( -4.912 -1.193 1.944) 5.415 7.067 ( 5.930 -7.218 -1.022) 9.398 7.189 ( 8.030 -4.165 -0.403) 9.055 7.246 ( -1.753 -5.965 -1.233) 6.339 7.296 ( -0.041 -3.866 -1.745) 4.242 7.463 ( 9.959 -2.100 -3.401) 10.731 7.721 ( -0.125 -5.480 -10.991) 12.282 7.923 ( -0.886 -2.294 -5.072) 5.637 8.068 ( -2.603 -2.077 -1.201) 3.540 8.277 ( 1.087 3.767 -2.345) 4.568 8.357 ( -2.171 4.315 -4.888) 6.872 8.428 ( 1.987 0.253 -7.213) 7.486 8.540 ( -1.208 2.059 -9.033) 9.343 8.743 ( 2.929 -2.740 -2.002) 4.483 8.785 ( 2.696 0.122 -2.901) 3.962 8.984 ( -6.185 -0.345 -1.934) 6.489 9.029 ( -1.977 2.880 0.217) 3.500 9.100 ( -1.601 1.766 0.992) 2.582 9.148 ( -0.720 -0.472 -2.152) 2.317 9.620 ( 0.590 -8.980 -2.350) 9.301 9.640 ( -0.082 -10.991 -2.050) 11.181 10.415 ( 0.749 2.602 4.010) 4.838 10.472 ( -1.316 5.387 5.774) 8.005 10.546 ( 2.652 1.281 3.363) 4.470 10.750 ( 3.279 1.331 5.009) 6.133 10.784 ( -7.014 5.587 2.654) 9.352 10.944 ( -2.944 6.089 3.828) 7.771 11.225 ( 4.773 1.852 0.695) 5.167 11.283 ( 2.207 0.924 0.156) 2.398 11.386 ( 2.541 -1.998 3.768) 4.965 11.470 ( 5.798 -2.508 5.816) 8.587 11.720 ( -5.552 0.619 -0.326) 5.596 11.817 ( -7.233 5.717 -0.754) 9.250 12.050 ( 3.620 -3.841 -0.983) 5.368 12.273 ( -2.329 -1.232 -0.149) 2.639 12.806 ( 2.915 -10.559 -8.344) 13.770 12.915 ( -1.273 -11.061 -11.405) 15.939 13.729 ( 4.013 3.842 1.779) 5.833 13.816 ( 4.810 1.364 2.697) 5.681 14.021 ( -2.606 0.151 1.138) 2.848 14.232 ( -6.687 -6.913 0.685) 9.642 19.020 ( 3.746 0.251 2.477) 4.498 19.139 ( 3.497 -2.725 0.550) 4.467 19.247 ( -1.902 -1.952 5.268) 5.932 19.355 ( -2.026 -4.237 3.497) 5.856 20.010 ( -0.094 12.317 -5.691) 13.569 20.022 ( -0.656 13.240 -6.255) 14.658 20.118 ( 3.468 10.789 -8.252) 14.019 20.343 ( -4.545 5.232 -14.741) 16.289 21.088 ( 0.812 0.195 0.266) 0.877 21.136 ( -0.825 0.281 -0.888) 1.244 21.220 ( -0.004 -1.337 -0.211) 1.354 21.243 ( -0.712 -0.600 -1.153) 1.482 21.890 ( 1.821 4.341 7.524) 8.875 21.975 ( -1.118 1.373 6.076) 6.329 22.339 ( 4.558 -8.375 11.681) 15.078 22.632 ( -5.933 -15.379 5.342) 17.327 ======================= Grid point 117 (45/72) ======================= q-point: (-0.50 0.29 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.571 ( -6.966 8.568 13.522) 17.458 2.571 ( 6.966 8.568 13.522) 17.458 2.798 ( -3.970 9.441 9.368) 13.880 2.798 ( 3.970 9.441 9.368) 13.880 3.252 ( -1.501 2.795 3.075) 4.418 3.252 ( 1.501 2.795 3.075) 4.418 3.368 ( -0.975 -2.268 -4.379) 5.027 3.368 ( 0.975 -2.268 -4.379) 5.027 3.592 ( -3.151 20.280 -0.512) 20.530 3.592 ( 3.151 20.280 -0.512) 20.530 4.348 ( -7.613 -4.883 -0.123) 9.046 4.348 ( 7.613 -4.883 -0.123) 9.046 4.678 ( -2.040 8.464 1.385) 8.816 4.678 ( 2.040 8.464 1.385) 8.816 4.959 ( -5.557 6.893 3.539) 9.535 4.959 ( 5.557 6.893 3.539) 9.535 5.174 ( -11.847 17.999 -1.256) 21.584 5.174 ( 11.847 17.999 -1.256) 21.584 5.605 ( -3.539 -2.366 -7.160) 8.329 5.605 ( 3.539 -2.366 -7.160) 8.329 5.834 ( -9.867 -8.349 -5.514) 14.052 5.834 ( 9.867 -8.349 -5.514) 14.052 6.222 ( -8.195 -1.564 -0.909) 8.393 6.222 ( 8.195 -1.564 -0.909) 8.393 6.535 ( -9.511 -1.697 -2.758) 10.047 6.535 ( 9.511 -1.697 -2.758) 10.047 6.752 ( -3.855 -1.239 0.546) 4.086 6.752 ( 3.855 -1.239 0.546) 4.086 7.184 ( -3.906 -9.036 -2.513) 10.160 7.184 ( 3.906 -9.036 -2.513) 10.160 7.288 ( -1.267 -3.659 -1.761) 4.254 7.288 ( 1.267 -3.659 -1.761) 4.254 7.662 ( -6.313 1.698 -6.596) 9.286 7.662 ( 6.313 1.698 -6.596) 9.286 7.968 ( -5.065 -3.639 -1.831) 6.500 7.968 ( 5.065 -3.639 -1.831) 6.500 8.309 ( -1.765 3.269 -3.416) 5.047 8.309 ( 1.765 3.269 -3.416) 5.047 8.490 ( -3.060 1.659 -7.943) 8.672 8.490 ( 3.060 1.659 -7.943) 8.672 8.849 ( -5.556 -2.877 -3.038) 6.955 8.849 ( 5.556 -2.877 -3.038) 6.955 8.889 ( -7.257 -0.796 -1.924) 7.550 8.889 ( 7.257 -0.796 -1.924) 7.550 9.124 ( -1.679 3.349 -0.097) 3.748 9.124 ( 1.679 3.349 -0.097) 3.748 9.633 ( -0.527 -11.574 -2.354) 11.822 9.633 ( 0.527 -11.574 -2.354) 11.822 10.438 ( -1.392 3.109 4.517) 5.658 10.438 ( 1.392 3.109 4.517) 5.658 10.638 ( -5.592 3.010 3.087) 7.061 10.638 ( 5.592 3.010 3.087) 7.061 10.850 ( -4.969 5.443 5.080) 8.950 10.850 ( 4.969 5.443 5.080) 8.950 11.291 ( -1.158 -0.777 0.671) 1.547 11.291 ( 1.158 -0.777 0.671) 1.547 11.536 ( -9.016 -1.805 2.699) 9.583 11.536 ( 9.016 -1.805 2.699) 9.583 11.634 ( -7.217 2.995 1.331) 7.927 11.634 ( 7.217 2.995 1.331) 7.927 12.174 ( -6.034 -0.322 -1.251) 6.171 12.174 ( 6.034 -0.322 -1.251) 6.171 12.872 ( -2.636 -10.561 -10.191) 14.911 12.872 ( 2.636 -10.561 -10.191) 14.911 13.835 ( -4.296 2.928 4.190) 6.678 13.835 ( 4.296 2.928 4.190) 6.678 14.061 ( -7.251 -3.712 0.025) 8.146 14.061 ( 7.251 -3.712 0.025) 8.146 19.119 ( -4.494 0.490 3.855) 5.941 19.119 ( 4.494 0.490 3.855) 5.941 19.285 ( -4.100 -5.353 1.869) 6.997 19.285 ( 4.100 -5.353 1.869) 6.997 20.011 ( -0.296 12.309 -5.699) 13.567 20.011 ( 0.296 12.309 -5.699) 13.567 20.223 ( -5.681 8.800 -11.947) 15.888 20.223 ( 5.681 8.800 -11.947) 15.888 21.112 ( -1.198 0.285 -0.312) 1.270 21.112 ( 1.198 0.285 -0.312) 1.270 21.226 ( -0.618 -1.236 -0.671) 1.537 21.226 ( 0.618 -1.236 -0.671) 1.537 21.937 ( -2.165 3.187 6.863) 7.870 21.937 ( 2.165 3.187 6.863) 7.870 22.476 ( -7.360 -11.745 8.753) 16.393 22.476 ( 7.360 -11.745 8.753) 16.393 ======================= Grid point 120 (46/72) ======================= q-point: ( 0.00 0.43 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.855 ( 0.000 15.258 18.984) 24.355 2.937 ( 0.000 11.803 21.113) 24.188 2.991 ( 0.000 8.840 11.264) 14.319 3.098 ( 0.000 6.345 -5.037) 8.101 3.215 ( 0.000 -10.200 14.934) 18.085 3.219 ( 0.000 -9.290 5.419) 10.755 3.408 ( 0.000 -3.024 11.307) 11.704 3.472 ( 0.000 -6.962 -5.731) 9.018 3.771 ( 0.000 6.079 -18.575) 19.544 3.816 ( 0.000 5.734 -8.253) 10.049 4.210 ( 0.000 15.558 -3.835) 16.024 4.588 ( 0.000 -11.499 -0.412) 11.507 4.604 ( 0.000 4.551 11.526) 12.391 4.689 ( 0.000 -1.865 8.310) 8.517 5.013 ( 0.000 13.154 16.780) 21.321 5.022 ( 0.000 7.752 -4.325) 8.877 5.227 ( 0.000 9.632 -12.068) 15.440 5.262 ( 0.000 1.029 -4.998) 5.103 5.583 ( 0.000 -0.711 -5.459) 5.505 5.723 ( 0.000 -12.346 -4.964) 13.307 5.828 ( 0.000 -1.481 -6.497) 6.664 5.887 ( 0.000 -6.201 -10.347) 12.062 6.162 ( 0.000 18.252 -1.406) 18.306 6.404 ( 0.000 0.006 -1.478) 1.478 6.447 ( 0.000 0.699 -13.364) 13.382 6.615 ( 0.000 -16.471 -3.667) 16.875 6.770 ( 0.000 6.031 2.599) 6.568 6.848 ( 0.000 -5.080 4.095) 6.524 6.992 ( 0.000 2.418 -3.721) 4.438 7.003 ( 0.000 6.625 -2.914) 7.237 7.120 ( 0.000 -6.503 -3.521) 7.395 7.207 ( 0.000 -10.049 -5.952) 11.679 7.289 ( 0.000 3.397 1.570) 3.742 7.424 ( 0.000 -10.893 -4.562) 11.810 7.969 ( 0.000 2.191 -4.427) 4.940 8.030 ( 0.000 -3.254 -1.786) 3.711 8.336 ( 0.000 2.503 -3.631) 4.410 8.372 ( 0.000 -1.371 -5.077) 5.258 8.547 ( 0.000 7.019 -8.389) 10.938 8.617 ( 0.000 1.267 -8.873) 8.963 8.721 ( 0.000 0.673 -3.370) 3.437 8.735 ( 0.000 0.074 -4.303) 4.304 9.026 ( 0.000 -3.419 1.587) 3.769 9.041 ( 0.000 -4.869 1.126) 4.998 9.120 ( 0.000 4.906 0.628) 4.946 9.193 ( 0.000 -0.037 -0.126) 0.131 9.457 ( 0.000 -4.495 -0.209) 4.500 9.483 ( 0.000 -4.855 -1.128) 4.984 10.474 ( 0.000 2.845 4.383) 5.226 10.515 ( 0.000 -0.654 3.909) 3.964 10.658 ( 0.000 8.505 11.471) 14.280 10.757 ( 0.000 0.891 11.605) 11.639 10.974 ( 0.000 1.806 5.868) 6.140 11.022 ( 0.000 -2.262 5.108) 5.586 11.177 ( 0.000 4.103 0.709) 4.164 11.241 ( 0.000 -4.068 -0.376) 4.085 11.329 ( 0.000 -1.682 4.932) 5.211 11.338 ( 0.000 -0.712 3.107) 3.187 11.828 ( 0.000 2.656 -10.159) 10.500 11.895 ( 0.000 -4.981 -4.727) 6.867 12.145 ( 0.000 13.732 -2.334) 13.929 12.303 ( 0.000 3.066 -2.145) 3.742 12.531 ( 0.000 -9.070 -4.855) 10.287 12.644 ( 0.000 -13.878 -8.866) 16.468 13.760 ( 0.000 2.707 -1.316) 3.009 13.785 ( 0.000 0.426 -1.640) 1.694 14.088 ( 0.000 2.433 2.068) 3.193 14.168 ( 0.000 -5.183 1.548) 5.409 18.988 ( 0.000 1.136 1.175) 1.634 19.025 ( 0.000 -2.398 0.300) 2.417 19.278 ( 0.000 0.918 6.513) 6.577 19.312 ( 0.000 -2.309 5.558) 6.018 20.225 ( 0.000 5.554 -8.101) 9.822 20.244 ( 0.000 4.229 -9.496) 10.395 20.280 ( 0.000 9.582 -8.393) 12.738 20.417 ( 0.000 -2.536 -12.442) 12.698 21.103 ( 0.000 2.122 0.611) 2.208 21.140 ( 0.000 -0.793 -0.431) 0.902 21.207 ( 0.000 -0.006 -0.400) 0.400 21.229 ( 0.000 -1.754 -1.104) 2.072 21.992 ( 0.000 4.980 8.848) 10.153 22.002 ( 0.000 1.447 8.125) 8.253 22.185 ( 0.000 -0.477 9.657) 9.668 22.360 ( 0.000 -14.207 6.681) 15.700 ======================= Grid point 121 (47/72) ======================= q-point: ( 0.25 0.43 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.758 ( -4.504 11.589 10.025) 15.971 2.878 ( -4.268 2.498 2.402) 5.498 2.952 ( -5.522 9.311 7.026) 12.905 3.015 ( -3.901 6.894 3.725) 8.754 3.186 ( -1.549 -6.090 11.570) 13.166 3.252 ( 1.790 -7.193 13.669) 15.549 3.360 ( -3.747 -0.749 10.587) 11.255 3.432 ( -3.764 -4.787 3.148) 6.855 3.862 ( 6.739 8.751 -10.487) 15.230 3.918 ( 6.148 10.654 2.730) 12.600 4.158 ( -1.184 3.983 -4.183) 5.896 4.384 ( -9.089 -9.607 4.378) 13.931 4.737 ( 8.013 11.423 5.972) 15.178 4.882 ( 4.605 2.960 0.800) 5.532 5.023 ( 3.378 7.991 10.612) 13.707 5.047 ( 1.918 1.670 -3.501) 4.327 5.307 ( 8.484 6.700 -4.330) 11.646 5.359 ( 6.848 -2.308 -8.368) 11.057 5.537 ( -1.623 4.209 -4.836) 6.614 5.755 ( -4.698 -2.040 -8.611) 10.019 5.782 ( 1.146 -0.872 -10.139) 10.241 5.892 ( -3.348 0.038 -8.757) 9.376 6.036 ( -3.382 2.157 -2.179) 4.565 6.211 ( -12.651 -4.316 -9.317) 16.293 6.578 ( 7.560 0.345 -1.722) 7.762 6.599 ( -1.845 -1.262 0.318) 2.258 6.717 ( -4.916 1.037 2.250) 5.505 6.775 ( -4.404 -3.829 3.120) 6.618 7.012 ( 1.286 2.325 -2.133) 3.407 7.052 ( 3.327 -3.408 -5.390) 7.192 7.119 ( -1.533 -6.181 -2.805) 6.959 7.173 ( -0.579 -7.210 -5.160) 8.885 7.471 ( 13.107 3.091 -0.832) 13.492 7.577 ( 11.226 -6.424 -4.212) 13.603 7.926 ( -3.892 2.021 -4.534) 6.307 7.995 ( -3.671 -4.037 -2.121) 5.854 8.361 ( 1.925 2.480 -3.020) 4.356 8.378 ( 1.548 0.450 -4.243) 4.539 8.528 ( -2.101 5.751 -6.761) 9.122 8.599 ( -2.003 0.778 -8.302) 8.575 8.718 ( 0.863 1.812 -2.960) 3.577 8.767 ( 2.262 -1.609 -4.904) 5.635 8.937 ( -6.608 -2.291 -0.189) 6.997 8.977 ( -5.802 -5.212 0.446) 7.812 9.155 ( 3.135 4.724 0.820) 5.728 9.214 ( 1.777 1.718 -0.283) 2.488 9.422 ( -2.626 -6.331 -0.315) 6.862 9.450 ( -2.669 -6.416 -1.176) 7.047 10.481 ( 1.207 3.760 4.313) 5.847 10.548 ( 2.733 -1.796 4.273) 5.381 10.618 ( -3.427 7.541 8.044) 11.546 10.741 ( -3.042 -2.912 10.540) 11.350 10.946 ( 1.204 8.182 4.115) 9.237 11.062 ( 1.444 1.934 6.224) 6.676 11.172 ( -0.348 -2.461 5.237) 5.797 11.238 ( -1.114 -4.548 2.494) 5.305 11.364 ( 5.717 2.334 3.155) 6.934 11.443 ( 6.752 -2.937 -0.618) 7.389 11.740 ( -7.104 1.441 -4.583) 8.576 11.798 ( -7.567 -4.260 -5.091) 10.066 12.199 ( 4.592 13.916 -3.930) 15.172 12.341 ( 1.059 7.291 -3.496) 8.155 12.544 ( 1.668 -12.610 -6.244) 14.169 12.637 ( -0.861 -13.963 -8.474) 16.355 13.804 ( 3.865 2.894 -0.394) 4.844 13.838 ( 4.444 -0.042 -0.586) 4.483 14.040 ( -4.000 2.022 1.793) 4.827 14.111 ( -4.838 -4.521 1.433) 6.775 19.036 ( 4.006 1.324 1.762) 4.572 19.078 ( 4.303 -2.623 0.862) 5.113 19.242 ( -3.197 0.996 5.534) 6.468 19.281 ( -2.834 -2.676 4.686) 6.095 20.224 ( 0.228 6.609 -8.177) 10.516 20.261 ( -0.023 7.585 -9.027) 11.791 20.275 ( 0.932 4.514 -9.062) 10.167 20.390 ( -2.304 -1.662 -11.970) 12.302 21.112 ( 0.837 2.123 0.387) 2.315 21.144 ( 0.260 0.036 -0.503) 0.567 21.194 ( -0.949 -0.696 -0.232) 1.200 21.214 ( -1.194 -1.926 -0.910) 2.442 22.001 ( 1.408 5.060 8.631) 10.103 22.038 ( 1.886 4.409 7.696) 9.068 22.181 ( 0.265 -4.345 9.886) 10.802 22.319 ( -3.414 -13.180 7.319) 15.458 ======================= Grid point 122 (48/72) ======================= q-point: (-0.50 0.43 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.768 ( -5.580 9.044 3.186) 11.094 2.768 ( 5.580 9.044 3.186) 11.094 2.898 ( -4.655 -1.270 -4.094) 6.328 2.898 ( 4.655 -1.270 -4.094) 6.328 3.239 ( -4.646 1.813 19.886) 20.501 3.239 ( 4.646 1.813 19.886) 20.501 3.337 ( -3.694 -4.306 9.176) 10.788 3.337 ( 3.694 -4.306 9.176) 10.788 3.970 ( -1.776 14.836 2.081) 15.086 3.970 ( 1.776 14.836 2.081) 15.086 4.220 ( -5.850 -8.539 0.153) 10.352 4.220 ( 5.850 -8.539 0.153) 10.352 4.868 ( -3.911 11.873 0.460) 12.509 4.868 ( 3.911 11.873 0.460) 12.509 5.082 ( -2.066 -2.323 3.297) 4.531 5.082 ( 2.066 -2.323 3.297) 4.531 5.502 ( -4.432 4.716 -6.693) 9.310 5.502 ( 4.432 4.716 -6.693) 9.310 5.577 ( -11.931 3.945 -6.818) 14.296 5.577 ( 11.931 3.945 -6.818) 14.296 5.764 ( -2.382 6.864 -10.615) 12.863 5.764 ( 2.382 6.864 -10.615) 12.863 6.057 ( -2.208 -13.135 -6.401) 14.777 6.057 ( 2.208 -13.135 -6.401) 14.777 6.596 ( -3.279 5.477 1.021) 6.465 6.596 ( 3.279 5.477 1.021) 6.465 6.702 ( -3.541 -3.784 2.612) 5.804 6.702 ( 3.541 -3.784 2.612) 5.804 7.049 ( -2.026 -1.401 -3.780) 4.512 7.049 ( 2.026 -1.401 -3.780) 4.512 7.144 ( -2.321 -8.126 -3.254) 9.056 7.144 ( 2.321 -8.126 -3.254) 9.056 7.736 ( -6.441 5.166 -4.609) 9.456 7.736 ( 6.441 5.166 -4.609) 9.456 7.863 ( -5.775 -6.148 -2.090) 8.690 7.863 ( 5.775 -6.148 -2.090) 8.690 8.408 ( -2.112 6.179 -2.756) 7.088 8.408 ( 2.112 6.179 -2.756) 7.088 8.520 ( -4.067 -2.020 -5.905) 7.449 8.520 ( 4.067 -2.020 -5.905) 7.449 8.779 ( -4.464 0.447 -2.697) 5.234 8.779 ( 4.464 0.447 -2.697) 5.234 8.853 ( -3.962 -3.751 -3.373) 6.415 8.853 ( 3.962 -3.751 -3.373) 6.415 9.226 ( -1.983 6.113 0.685) 6.463 9.226 ( 1.983 6.113 0.685) 6.463 9.393 ( -1.263 -9.980 -1.111) 10.120 9.393 ( 1.263 -9.980 -1.111) 10.120 10.534 ( -3.472 5.570 5.342) 8.463 10.534 ( 3.472 5.570 5.342) 8.463 10.636 ( -5.074 -3.038 5.545) 8.107 10.636 ( 5.074 -3.038 5.545) 8.107 11.025 ( -4.086 9.200 5.653) 11.545 11.025 ( 4.086 9.200 5.653) 11.545 11.199 ( -2.153 -6.804 6.486) 9.643 11.199 ( 2.153 -6.804 6.486) 9.643 11.535 ( -7.866 2.550 -0.221) 8.272 11.535 ( 7.866 2.550 -0.221) 8.272 11.625 ( -6.729 -4.161 -3.240) 8.550 11.625 ( 6.729 -4.161 -3.240) 8.550 12.303 ( -4.006 11.910 -4.622) 13.389 12.303 ( 4.006 11.910 -4.622) 13.389 12.599 ( -2.547 -14.454 -7.767) 16.605 12.599 ( 2.547 -14.454 -7.767) 16.605 13.908 ( -3.836 3.702 1.550) 5.552 13.908 ( 3.836 3.702 1.550) 5.552 13.985 ( -4.732 -3.540 0.363) 5.921 13.985 ( 4.732 -3.540 0.363) 5.921 19.141 ( -4.536 1.678 3.341) 5.878 19.141 ( 4.536 1.678 3.341) 5.878 19.193 ( -4.455 -3.331 2.728) 6.196 19.193 ( 4.455 -3.331 2.728) 6.196 20.239 ( -1.085 8.236 -8.218) 11.685 20.239 ( 1.085 8.236 -8.218) 11.685 20.328 ( -2.972 0.396 -10.792) 11.201 20.328 ( 2.972 0.396 -10.792) 11.201 21.136 ( -1.094 2.116 -0.185) 2.389 21.136 ( 1.094 2.116 -0.185) 2.389 21.189 ( -0.765 -2.362 -0.419) 2.518 21.189 ( 0.765 -2.362 -0.419) 2.518 22.041 ( -1.559 6.867 8.037) 10.685 22.041 ( 1.559 6.867 8.037) 10.685 22.230 ( -3.981 -10.795 8.843) 14.511 22.230 ( 3.981 -10.795 8.843) 14.511 ======================= Grid point 140 (49/72) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.357 ( 0.000 0.000 8.851) 8.851 2.654 ( 0.000 0.000 4.724) 4.724 2.737 ( 0.000 0.000 -10.379) 10.379 2.797 ( 0.000 0.000 7.309) 7.309 2.834 ( 0.000 0.000 31.065) 31.065 2.969 ( 0.000 0.000 16.920) 16.920 3.002 ( 0.000 0.000 -9.126) 9.126 3.053 ( 0.000 0.000 1.451) 1.451 3.251 ( 0.000 0.000 -11.309) 11.309 3.787 ( 0.000 0.000 -17.888) 17.888 3.815 ( 0.000 0.000 -16.478) 16.478 4.001 ( 0.000 0.000 -26.842) 26.842 4.231 ( 0.000 0.000 6.135) 6.135 4.386 ( 0.000 0.000 -2.934) 2.934 4.546 ( 0.000 0.000 -2.821) 2.821 4.804 ( 0.000 0.000 16.670) 16.670 5.281 ( 0.000 0.000 6.710) 6.710 5.410 ( 0.000 0.000 8.546) 8.546 5.477 ( 0.000 0.000 1.086) 1.086 5.870 ( 0.000 0.000 -13.858) 13.858 6.181 ( 0.000 0.000 9.675) 9.675 6.224 ( 0.000 0.000 0.086) 0.086 6.297 ( 0.000 0.000 3.760) 3.760 6.390 ( 0.000 0.000 14.787) 14.787 6.484 ( 0.000 0.000 -3.245) 3.245 6.569 ( 0.000 0.000 -3.371) 3.371 6.887 ( 0.000 0.000 20.757) 20.757 6.980 ( 0.000 0.000 4.229) 4.229 7.005 ( 0.000 0.000 -11.512) 11.512 7.067 ( 0.000 0.000 -18.552) 18.552 7.128 ( 0.000 0.000 -5.115) 5.115 7.432 ( 0.000 0.000 5.102) 5.102 7.521 ( 0.000 0.000 0.259) 0.259 7.599 ( 0.000 0.000 -12.206) 12.206 8.059 ( 0.000 0.000 -1.060) 1.060 8.084 ( 0.000 0.000 -1.813) 1.813 8.089 ( 0.000 0.000 -1.503) 1.503 8.164 ( 0.000 0.000 -0.450) 0.450 8.307 ( 0.000 0.000 -7.957) 7.957 8.471 ( 0.000 0.000 -13.698) 13.698 8.626 ( 0.000 0.000 -2.536) 2.536 8.647 ( 0.000 0.000 -3.360) 3.360 8.870 ( 0.000 0.000 -0.904) 0.904 8.872 ( 0.000 0.000 -0.621) 0.621 9.080 ( 0.000 0.000 1.710) 1.710 9.178 ( 0.000 0.000 -3.290) 3.290 9.767 ( 0.000 0.000 -0.425) 0.425 9.819 ( 0.000 0.000 -2.796) 2.796 10.382 ( 0.000 0.000 5.555) 5.555 10.466 ( 0.000 0.000 4.213) 4.213 10.576 ( 0.000 0.000 -4.015) 4.015 10.578 ( 0.000 0.000 -1.283) 1.283 10.701 ( 0.000 0.000 -0.235) 0.235 10.703 ( 0.000 0.000 -3.088) 3.088 11.088 ( 0.000 0.000 -3.819) 3.819 11.092 ( 0.000 0.000 -0.480) 0.480 11.606 ( 0.000 0.000 10.672) 10.672 11.857 ( 0.000 0.000 -1.283) 1.283 11.939 ( 0.000 0.000 20.269) 20.269 11.945 ( 0.000 0.000 19.247) 19.247 12.306 ( 0.000 0.000 0.578) 0.578 12.365 ( 0.000 0.000 -1.888) 1.888 12.721 ( 0.000 0.000 -15.501) 15.501 12.802 ( 0.000 0.000 -18.605) 18.605 13.647 ( 0.000 0.000 3.450) 3.450 13.764 ( 0.000 0.000 -1.425) 1.425 14.164 ( 0.000 0.000 8.270) 8.270 14.494 ( 0.000 0.000 -7.586) 7.586 19.050 ( 0.000 0.000 3.082) 3.082 19.151 ( 0.000 0.000 -1.718) 1.718 19.498 ( 0.000 0.000 8.095) 8.095 19.531 ( 0.000 0.000 3.159) 3.159 19.544 ( 0.000 0.000 2.117) 2.117 19.626 ( 0.000 0.000 -2.335) 2.335 19.675 ( 0.000 0.000 -3.845) 3.845 19.939 ( 0.000 0.000 -14.813) 14.813 21.087 ( 0.000 0.000 0.943) 0.943 21.127 ( 0.000 0.000 -0.514) 0.514 21.215 ( 0.000 0.000 -0.727) 0.727 21.241 ( 0.000 0.000 -1.283) 1.283 21.905 ( 0.000 0.000 5.841) 5.841 22.032 ( 0.000 0.000 -0.190) 0.190 22.722 ( 0.000 0.000 11.712) 11.712 23.067 ( 0.000 0.000 -6.895) 6.895 ======================= Grid point 141 (50/72) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.433 ( 6.345 0.000 7.127) 9.542 2.644 ( -0.005 0.000 -2.042) 2.042 2.721 ( -1.748 0.000 -8.430) 8.609 2.756 ( -4.608 0.000 5.117) 6.886 2.786 ( -7.144 0.000 11.370) 13.428 2.805 ( -6.245 0.000 3.256) 7.043 3.087 ( -0.314 0.000 9.277) 9.283 3.109 ( 10.102 0.000 -0.404) 10.110 3.180 ( -1.122 0.000 8.939) 9.009 3.703 ( -9.658 0.000 -5.731) 11.231 4.006 ( 10.744 0.000 -14.929) 18.393 4.091 ( 5.806 0.000 -25.954) 26.595 4.159 ( 0.623 0.000 -6.099) 6.130 4.412 ( -2.469 0.000 -9.344) 9.665 4.577 ( 4.928 0.000 3.392) 5.983 4.872 ( 1.921 0.000 1.768) 2.611 5.257 ( 0.367 0.000 19.608) 19.611 5.437 ( 0.601 0.000 10.574) 10.591 5.542 ( 7.363 0.000 6.932) 10.112 5.946 ( 1.359 0.000 -4.307) 4.516 6.010 ( -7.593 0.000 5.424) 9.331 6.090 ( -8.920 0.000 1.018) 8.977 6.193 ( -7.127 0.000 3.172) 7.800 6.327 ( -0.864 0.000 4.868) 4.944 6.402 ( -9.600 0.000 -9.523) 13.522 6.717 ( 11.676 0.000 6.101) 13.173 6.770 ( -11.800 0.000 -7.786) 14.137 6.953 ( 2.934 0.000 12.131) 12.480 7.137 ( 4.756 0.000 -1.409) 4.961 7.166 ( 2.404 0.000 -2.631) 3.564 7.228 ( 11.477 0.000 -14.320) 18.352 7.437 ( 0.615 0.000 4.417) 4.460 7.505 ( -1.383 0.000 0.682) 1.542 7.595 ( -1.728 0.000 -12.757) 12.873 8.012 ( -2.711 0.000 -2.382) 3.608 8.069 ( 0.816 0.000 -1.071) 1.346 8.091 ( 0.067 0.000 -1.425) 1.426 8.138 ( -4.130 0.000 -4.499) 6.107 8.344 ( 4.139 0.000 -5.699) 7.044 8.513 ( 0.881 0.000 -12.761) 12.791 8.630 ( 0.313 0.000 -2.530) 2.549 8.645 ( -0.183 0.000 -3.118) 3.123 8.867 ( -0.170 0.000 -0.841) 0.858 8.871 ( -0.189 0.000 -0.876) 0.897 9.032 ( -1.676 0.000 3.029) 3.462 9.141 ( -2.997 0.000 -3.321) 4.473 9.813 ( 4.365 0.000 0.864) 4.449 9.903 ( 3.967 0.000 -3.646) 5.388 10.394 ( 1.021 0.000 5.343) 5.440 10.453 ( -1.093 0.000 4.378) 4.512 10.575 ( 0.029 0.000 -2.963) 2.963 10.579 ( 0.010 0.000 -2.211) 2.211 10.683 ( 0.153 0.000 -1.176) 1.186 10.714 ( 0.123 0.000 -3.033) 3.036 11.073 ( -0.824 0.000 -2.010) 2.172 11.095 ( -0.554 0.000 -3.265) 3.311 11.639 ( 3.300 0.000 10.743) 11.239 11.849 ( -1.743 0.000 1.411) 2.242 11.941 ( 0.136 0.000 20.072) 20.073 11.945 ( -0.018 0.000 19.356) 19.356 12.233 ( -3.721 0.000 -0.384) 3.740 12.326 ( -3.870 0.000 -3.301) 5.086 12.732 ( 1.008 0.000 -15.958) 15.989 12.790 ( -1.042 0.000 -18.153) 18.183 13.733 ( 7.319 0.000 4.538) 8.611 13.887 ( 9.928 0.000 -2.174) 10.163 14.099 ( -5.725 0.000 8.072) 9.896 14.393 ( -8.682 0.000 -5.874) 10.483 19.099 ( 4.331 0.000 3.980) 5.882 19.227 ( 4.518 0.000 -0.897) 4.606 19.483 ( 0.421 0.000 3.983) 4.005 19.533 ( 0.117 0.000 3.027) 3.030 19.542 ( -0.212 0.000 2.315) 2.325 19.634 ( 0.675 0.000 -2.595) 2.682 19.668 ( -0.575 0.000 -3.651) 3.696 19.845 ( -8.119 0.000 -13.303) 15.585 21.096 ( 0.740 0.000 0.861) 1.135 21.126 ( -0.194 0.000 -0.155) 0.248 21.215 ( 0.124 0.000 -1.082) 1.089 21.235 ( -0.466 0.000 -1.401) 1.476 21.925 ( 1.652 0.000 5.100) 5.361 22.014 ( -1.556 0.000 0.929) 1.812 22.764 ( 3.671 0.000 9.117) 9.829 23.006 ( -5.065 0.000 -3.828) 6.349 ======================= Grid point 142 (51/72) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.600 ( -7.703 0.000 0.058) 7.703 2.600 ( 7.703 0.000 0.058) 7.703 2.676 ( -1.655 0.000 -1.373) 2.150 2.676 ( 1.655 0.000 -1.373) 2.150 2.700 ( -1.186 0.000 -3.876) 4.054 2.700 ( 1.186 0.000 -3.876) 4.054 3.136 ( -3.270 0.000 18.734) 19.017 3.136 ( 3.270 0.000 18.734) 19.017 3.403 ( -15.172 0.000 3.405) 15.549 3.403 ( 15.172 0.000 3.405) 15.549 4.148 ( -1.660 0.000 -19.667) 19.737 4.148 ( 1.660 0.000 -19.667) 19.737 4.278 ( -7.796 0.000 -14.423) 16.395 4.278 ( 7.796 0.000 -14.423) 16.395 4.767 ( -9.709 0.000 -0.934) 9.754 4.767 ( 9.709 0.000 -0.934) 9.754 5.360 ( -6.758 0.000 23.132) 24.099 5.360 ( 6.758 0.000 23.132) 24.099 5.783 ( -12.461 0.000 10.654) 16.395 5.783 ( 12.461 0.000 10.654) 16.395 5.955 ( -2.084 0.000 3.191) 3.812 5.955 ( 2.084 0.000 3.191) 3.812 6.179 ( -7.430 0.000 -7.015) 10.218 6.179 ( 7.430 0.000 -7.015) 10.218 6.492 ( -12.463 0.000 -9.860) 15.892 6.492 ( 12.463 0.000 -9.860) 15.892 6.927 ( -5.890 0.000 7.330) 9.403 6.927 ( 5.890 0.000 7.330) 9.403 7.194 ( -0.413 0.000 -0.640) 0.762 7.194 ( 0.413 0.000 -0.640) 0.762 7.466 ( -1.862 0.000 2.304) 2.962 7.466 ( 1.862 0.000 2.304) 2.962 7.471 ( -9.303 0.000 -11.984) 15.171 7.471 ( 9.303 0.000 -11.984) 15.171 8.032 ( -4.052 0.000 -5.760) 7.042 8.032 ( 4.052 0.000 -5.760) 7.042 8.087 ( -0.571 0.000 -1.210) 1.338 8.087 ( 0.571 0.000 -1.210) 1.338 8.455 ( -5.054 0.000 -7.247) 8.836 8.455 ( 5.054 0.000 -7.247) 8.836 8.638 ( -0.386 0.000 -2.691) 2.719 8.638 ( 0.386 0.000 -2.691) 2.719 8.866 ( -0.127 0.000 -0.963) 0.971 8.866 ( 0.127 0.000 -0.963) 0.971 9.063 ( -3.513 0.000 -0.760) 3.595 9.063 ( 3.513 0.000 -0.760) 3.595 9.910 ( -3.158 0.000 -0.738) 3.244 9.910 ( 3.158 0.000 -0.738) 3.244 10.423 ( -1.496 0.000 4.839) 5.065 10.423 ( 1.496 0.000 4.839) 5.065 10.578 ( -0.118 0.000 -2.527) 2.530 10.578 ( 0.118 0.000 -2.527) 2.530 10.707 ( -1.041 0.000 -2.998) 3.174 10.707 ( 1.041 0.000 -2.998) 3.174 11.070 ( -0.925 0.000 -2.902) 3.046 11.070 ( 0.925 0.000 -2.902) 3.046 11.752 ( -6.139 0.000 8.024) 10.104 11.752 ( 6.139 0.000 8.024) 10.104 11.944 ( -0.108 0.000 19.671) 19.671 11.944 ( 0.108 0.000 19.671) 19.671 12.231 ( -3.418 0.000 -3.664) 5.011 12.231 ( 3.418 0.000 -3.664) 5.011 12.761 ( -1.450 0.000 -17.057) 17.119 12.761 ( 1.450 0.000 -17.057) 17.119 13.926 ( -9.060 0.000 5.827) 10.772 13.926 ( 9.060 0.000 5.827) 10.772 14.149 ( -12.425 0.000 -2.695) 12.714 14.149 ( 12.425 0.000 -2.695) 12.714 19.213 ( -4.877 0.000 4.892) 6.908 19.213 ( 4.877 0.000 4.892) 6.908 19.536 ( -0.222 0.000 2.702) 2.711 19.536 ( 0.222 0.000 2.702) 2.711 19.621 ( -10.667 0.000 -8.441) 13.603 19.621 ( 10.667 0.000 -8.441) 13.603 19.652 ( -0.867 0.000 -3.154) 3.271 19.652 ( 0.867 0.000 -3.154) 3.271 21.115 ( -0.809 0.000 0.530) 0.967 21.115 ( 0.809 0.000 0.530) 0.967 21.223 ( -0.539 0.000 -1.503) 1.597 21.223 ( 0.539 0.000 -1.503) 1.597 21.970 ( -2.242 0.000 3.190) 3.899 21.970 ( 2.242 0.000 3.190) 3.899 22.875 ( -6.069 0.000 2.880) 6.717 22.875 ( 6.069 0.000 2.880) 6.717 ======================= Grid point 145 (52/72) ======================= q-point: ( 0.00 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.548 ( 0.000 14.071 5.447) 15.089 2.818 ( 0.000 6.473 11.975) 13.613 2.838 ( 0.000 15.126 10.519) 18.425 2.950 ( 0.000 2.325 9.112) 9.404 2.969 ( 0.000 9.949 0.808) 9.981 2.991 ( 0.000 14.444 9.910) 17.517 3.029 ( 0.000 4.689 -1.745) 5.004 3.158 ( 0.000 11.830 2.207) 12.034 3.406 ( 0.000 11.246 -6.384) 12.932 3.732 ( 0.000 -3.330 -10.530) 11.044 3.941 ( 0.000 6.843 -15.252) 16.716 4.041 ( 0.000 4.393 -26.130) 26.497 4.275 ( 0.000 6.747 1.937) 7.019 4.458 ( 0.000 6.600 -1.414) 6.750 4.599 ( 0.000 4.290 -2.794) 5.119 4.881 ( 0.000 6.879 11.196) 13.141 5.143 ( 0.000 -13.898 7.547) 15.815 5.263 ( 0.000 -1.609 4.281) 4.573 5.678 ( 0.000 7.658 -0.179) 7.661 5.796 ( 0.000 -6.680 -6.351) 9.217 6.123 ( 0.000 -6.001 8.614) 10.498 6.159 ( 0.000 -7.495 4.430) 8.706 6.201 ( 0.000 -9.213 1.603) 9.351 6.239 ( 0.000 -4.373 -1.749) 4.710 6.404 ( 0.000 -5.262 -3.545) 6.345 6.737 ( 0.000 9.116 3.660) 9.823 6.830 ( 0.000 -3.714 18.394) 18.765 6.950 ( 0.000 -2.503 -13.669) 13.896 7.026 ( 0.000 3.135 4.435) 5.431 7.046 ( 0.000 -2.147 -6.884) 7.211 7.225 ( 0.000 4.135 -9.818) 10.654 7.404 ( 0.000 -7.574 -2.486) 7.972 7.405 ( 0.000 -3.406 3.539) 4.912 7.583 ( 0.000 -3.927 -11.485) 12.138 7.993 ( 0.000 -5.684 0.667) 5.723 8.106 ( 0.000 0.747 -0.140) 0.760 8.140 ( 0.000 5.937 -2.978) 6.642 8.171 ( 0.000 0.835 -1.765) 1.953 8.300 ( 0.000 -0.397 -6.526) 6.538 8.375 ( 0.000 -4.049 -10.969) 11.693 8.643 ( 0.000 1.176 -2.373) 2.649 8.691 ( 0.000 2.066 -4.420) 4.879 8.941 ( 0.000 5.148 0.547) 5.177 8.973 ( 0.000 6.358 -0.134) 6.360 9.082 ( 0.000 0.847 -0.018) 0.847 9.160 ( 0.000 -1.690 -3.442) 3.835 9.719 ( 0.000 -4.595 0.064) 4.596 9.770 ( 0.000 -4.817 -1.917) 5.185 10.413 ( 0.000 2.690 4.693) 5.409 10.496 ( 0.000 1.464 3.103) 3.431 10.566 ( 0.000 1.586 1.183) 1.978 10.652 ( 0.000 5.177 -0.497) 5.201 10.758 ( 0.000 5.364 -1.876) 5.683 10.759 ( 0.000 6.659 -4.434) 8.000 11.077 ( 0.000 -0.324 1.375) 1.412 11.151 ( 0.000 5.048 -4.722) 6.913 11.551 ( 0.000 -4.584 10.424) 11.387 11.809 ( 0.000 -4.576 0.872) 4.659 11.860 ( 0.000 -7.272 14.035) 15.807 11.962 ( 0.000 0.866 16.096) 16.119 12.225 ( 0.000 -6.859 0.683) 6.893 12.349 ( 0.000 -1.393 0.090) 1.396 12.702 ( 0.000 -2.181 -13.553) 13.727 12.789 ( 0.000 -1.956 -16.822) 16.935 13.659 ( 0.000 1.150 2.598) 2.841 13.756 ( 0.000 -0.639 -1.127) 1.296 14.142 ( 0.000 -1.680 6.777) 6.982 14.420 ( 0.000 -6.153 -6.062) 8.638 19.032 ( 0.000 -1.199 2.716) 2.969 19.124 ( 0.000 -2.254 -1.767) 2.864 19.448 ( 0.000 -2.693 7.026) 7.524 19.505 ( 0.000 -2.440 2.471) 3.473 19.675 ( 0.000 11.362 1.003) 11.406 19.714 ( 0.000 7.792 -2.264) 8.114 19.795 ( 0.000 8.749 -3.127) 9.291 20.001 ( 0.000 5.123 -14.125) 15.025 21.090 ( 0.000 0.248 1.055) 1.084 21.129 ( 0.000 0.153 -0.454) 0.479 21.220 ( 0.000 0.404 -0.979) 1.059 21.233 ( 0.000 -0.692 -1.022) 1.234 21.925 ( 0.000 1.963 5.712) 6.040 22.037 ( 0.000 0.526 0.386) 0.653 22.661 ( 0.000 -5.580 11.160) 12.477 22.967 ( 0.000 -8.950 -5.146) 10.324 ======================= Grid point 146 (53/72) ======================= q-point: ( 0.25 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.600 ( 4.636 10.531 3.964) 12.170 2.737 ( -6.012 -1.052 6.837) 9.164 2.798 ( -6.602 6.707 6.563) 11.473 2.835 ( -3.407 9.948 2.031) 10.709 2.890 ( -2.017 12.943 -10.241) 16.627 2.969 ( -3.244 16.008 4.518) 16.947 3.157 ( 5.941 10.836 10.011) 15.904 3.263 ( -1.909 7.228 2.120) 7.770 3.268 ( 5.179 12.007 9.933) 16.421 3.735 ( -9.279 1.371 1.529) 9.503 4.049 ( 10.921 3.270 -13.623) 17.764 4.135 ( 6.215 5.685 -24.077) 25.508 4.249 ( 0.865 8.192 -8.820) 12.068 4.444 ( -2.314 3.859 -6.122) 7.598 4.656 ( 3.995 6.624 -2.094) 8.014 4.911 ( -0.519 3.106 -0.163) 3.154 5.167 ( 5.133 -9.117 17.551) 20.433 5.294 ( 2.485 -2.992 7.702) 8.629 5.705 ( -0.109 5.691 8.164) 9.952 5.809 ( -3.289 -10.138 3.147) 11.113 5.943 ( -3.682 -5.700 -1.540) 6.959 6.043 ( -6.712 -7.613 -1.173) 10.217 6.138 ( -6.455 -4.778 -0.078) 8.032 6.246 ( 3.213 1.428 -3.745) 5.137 6.557 ( -11.259 1.609 4.334) 12.171 6.597 ( 8.527 -2.140 1.039) 8.852 6.784 ( -6.298 -1.845 -1.009) 6.640 6.899 ( 0.068 -1.567 8.320) 8.466 7.108 ( 8.049 -3.924 -9.895) 13.345 7.185 ( 4.639 2.298 -0.862) 5.248 7.318 ( 6.088 4.510 -6.253) 9.824 7.389 ( -1.086 -7.481 -1.487) 7.704 7.402 ( 0.270 -4.480 0.825) 4.563 7.578 ( -1.199 -3.391 -10.733) 11.320 7.965 ( -0.940 -2.918 0.450) 3.098 8.083 ( -2.750 -0.546 -0.634) 2.874 8.139 ( 0.107 4.408 -3.753) 5.790 8.157 ( -0.764 3.285 -3.432) 4.812 8.319 ( 2.235 -1.309 -5.485) 6.066 8.401 ( 0.601 -5.425 -9.073) 10.588 8.680 ( 3.266 2.529 -2.639) 4.902 8.708 ( 1.682 2.760 -3.873) 5.045 8.923 ( -1.865 4.209 0.156) 4.606 8.964 ( -3.685 6.801 -1.695) 7.918 9.020 ( -0.714 -0.291 2.269) 2.396 9.120 ( -3.095 -1.789 -3.519) 5.016 9.760 ( 3.081 -5.461 0.089) 6.271 9.812 ( 2.190 -7.777 -2.136) 8.357 10.429 ( 1.325 2.880 4.415) 5.436 10.487 ( -0.793 1.960 3.632) 4.202 10.563 ( 0.049 0.883 0.251) 0.919 10.630 ( -2.263 5.368 -0.357) 5.837 10.745 ( 1.758 3.873 -1.501) 4.510 10.810 ( 1.873 9.196 -3.266) 9.937 11.061 ( -0.688 -0.260 0.174) 0.756 11.145 ( -1.299 4.785 -5.689) 7.547 11.591 ( 3.882 -4.033 10.436) 11.842 11.805 ( -1.248 -3.922 2.568) 4.851 11.869 ( 0.813 -6.717 14.591) 16.084 11.944 ( -1.950 -1.187 14.956) 15.129 12.171 ( -2.106 -4.793 1.259) 5.385 12.308 ( -3.851 -1.404 -1.076) 4.238 12.717 ( 1.181 -1.986 -14.261) 14.447 12.776 ( -1.067 -1.930 -16.555) 16.701 13.739 ( 6.779 0.583 3.752) 7.770 13.868 ( 9.141 -1.601 -1.393) 9.384 14.080 ( -5.446 -1.339 6.327) 8.454 14.329 ( -7.834 -5.290 -4.821) 10.612 19.085 ( 4.509 -1.021 3.418) 5.750 19.193 ( 4.827 -2.580 -1.244) 5.613 19.408 ( -2.671 -3.684 5.208) 6.916 19.491 ( -1.553 -3.626 1.845) 4.354 19.684 ( 0.849 11.115 0.172) 11.149 19.716 ( 0.116 7.802 -2.225) 8.114 19.793 ( 0.130 9.182 -3.655) 9.884 19.936 ( -5.229 7.069 -12.236) 15.068 21.097 ( 0.598 0.100 0.880) 1.069 21.125 ( -0.365 -0.064 -0.172) 0.408 21.219 ( -0.005 0.278 -1.104) 1.139 21.229 ( -0.312 -0.558 -1.097) 1.270 21.943 ( 1.556 1.871 5.042) 5.599 22.022 ( -1.258 0.885 1.349) 2.046 22.698 ( 3.277 -5.998 8.848) 11.180 22.913 ( -4.477 -8.326 -2.534) 9.787 ======================= Grid point 147 (54/72) ======================= q-point: (-0.50 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.670 ( -1.610 -1.069 -2.565) 3.211 2.670 ( 1.610 -1.069 -2.565) 3.211 2.750 ( -6.777 7.678 5.632) 11.687 2.750 ( 6.777 7.678 5.632) 11.687 2.876 ( -1.209 18.658 -7.619) 20.190 2.876 ( 1.209 18.658 -7.619) 20.190 3.255 ( -2.730 12.346 17.701) 21.754 3.255 ( 2.730 12.346 17.701) 21.754 3.464 ( -12.493 4.745 6.775) 14.983 3.464 ( 12.493 4.745 6.775) 14.983 4.208 ( -1.889 5.534 -18.352) 19.261 4.208 ( 1.890 5.534 -18.352) 19.261 4.332 ( -6.376 5.009 -12.714) 15.080 4.332 ( 6.376 5.009 -12.714) 15.080 4.802 ( -7.929 3.260 -2.118) 8.831 4.802 ( 7.929 3.260 -2.118) 8.831 5.312 ( -3.780 -3.263 18.145) 18.819 5.312 ( 3.780 -3.263 18.145) 18.819 5.676 ( -3.424 -7.640 6.902) 10.850 5.676 ( 3.424 -7.640 6.902) 10.850 5.967 ( -0.315 -5.730 -1.018) 5.829 5.967 ( 0.315 -5.730 -1.018) 5.829 6.172 ( -11.825 4.426 -0.304) 12.630 6.172 ( 11.825 4.426 -0.304) 12.630 6.511 ( -10.176 -0.128 -7.160) 12.443 6.511 ( 10.176 -0.128 -7.160) 12.443 6.849 ( -5.754 -4.479 7.116) 10.189 6.849 ( 5.754 -4.479 7.116) 10.189 7.225 ( -1.556 0.012 -4.864) 5.107 7.225 ( 1.556 0.012 -4.864) 5.107 7.368 ( -0.472 -6.312 0.319) 6.338 7.368 ( 0.472 -6.312 0.319) 6.338 7.496 ( -5.960 0.325 -8.453) 10.348 7.496 ( 5.960 0.325 -8.453) 10.348 7.999 ( -3.727 -1.039 -1.606) 4.190 7.999 ( 3.727 -1.039 -1.606) 4.190 8.146 ( -0.398 4.230 -3.468) 5.484 8.146 ( 0.398 4.230 -3.468) 5.484 8.377 ( -2.401 -4.283 -6.234) 7.935 8.377 ( 2.401 -4.283 -6.234) 7.935 8.742 ( -0.845 6.025 -2.640) 6.632 8.742 ( 0.845 6.025 -2.640) 6.632 8.883 ( -1.109 0.466 -1.003) 1.566 8.883 ( 1.109 0.466 -1.003) 1.566 9.056 ( -2.454 0.350 -0.976) 2.664 9.056 ( 2.454 0.350 -0.976) 2.664 9.819 ( -1.601 -8.181 -0.990) 8.395 9.819 ( 1.601 -8.181 -0.990) 8.395 10.462 ( -1.438 2.578 3.940) 4.924 10.462 ( 1.438 2.578 3.940) 4.924 10.581 ( -1.660 2.454 -0.097) 2.964 10.581 ( 1.660 2.454 -0.097) 2.964 10.805 ( -2.491 6.696 -1.073) 7.225 10.805 ( 2.491 6.696 -1.073) 7.225 11.087 ( -3.042 2.972 -4.379) 6.104 11.087 ( 3.042 2.972 -4.379) 6.104 11.714 ( -6.355 -3.258 7.677) 10.485 11.714 ( 6.355 -3.258 7.677) 10.485 11.896 ( -1.679 -5.127 14.482) 15.454 11.896 ( 1.679 -5.127 14.482) 15.454 12.205 ( -4.401 -1.814 -0.706) 4.812 12.205 ( 4.401 -1.814 -0.706) 4.812 12.747 ( -1.443 -1.844 -15.577) 15.752 12.747 ( 1.443 -1.844 -15.577) 15.752 13.919 ( -8.554 -0.563 5.529) 10.201 13.919 ( 8.554 -0.563 5.529) 10.201 14.107 ( -11.423 -3.377 -2.826) 12.243 14.107 ( 11.423 -3.377 -2.826) 12.243 19.201 ( -4.709 -0.823 4.171) 6.344 19.201 ( 4.709 -0.823 4.171) 6.344 19.426 ( -4.036 -6.308 -0.267) 7.493 19.426 ( 4.036 -6.308 -0.267) 7.493 19.709 ( -0.987 8.917 -1.805) 9.151 19.709 ( 0.987 8.917 -1.805) 9.151 19.825 ( -3.483 10.251 -6.777) 12.772 19.825 ( 3.483 10.251 -6.777) 12.772 21.113 ( -0.703 -0.152 0.420) 0.833 21.113 ( 0.703 -0.152 0.420) 0.833 21.222 ( -0.244 -0.142 -1.207) 1.239 21.222 ( 0.244 -0.142 -1.207) 1.239 21.985 ( -1.984 1.506 3.337) 4.164 21.985 ( 1.984 1.506 3.337) 4.164 22.797 ( -5.419 -7.058 3.304) 9.492 22.797 ( 5.419 -7.058 3.304) 9.492 ======================= Grid point 150 (55/72) ======================= q-point: ( 0.00 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.802 ( 0.000 9.528 -1.167) 9.599 2.986 ( 0.000 8.849 17.070) 19.227 3.021 ( 0.000 5.618 -3.089) 6.412 3.051 ( 0.000 3.068 9.337) 9.828 3.210 ( 0.000 15.235 9.584) 17.999 3.285 ( 0.000 12.719 2.781) 13.019 3.337 ( 0.000 14.711 2.445) 14.912 3.576 ( 0.000 22.976 6.056) 23.761 3.603 ( 0.000 5.098 3.292) 6.068 3.652 ( 0.000 -3.233 0.182) 3.239 4.007 ( 0.000 1.152 -0.531) 1.268 4.228 ( 0.000 13.282 -22.575) 26.193 4.566 ( 0.000 17.622 -8.836) 19.713 4.643 ( 0.000 9.537 3.164) 10.048 4.685 ( 0.000 2.792 -4.415) 5.224 4.922 ( 0.000 -4.108 4.474) 6.074 5.035 ( 0.000 4.798 -2.903) 5.608 5.223 ( 0.000 -1.745 -6.892) 7.110 5.624 ( 0.000 -8.447 4.947) 9.789 5.744 ( 0.000 -1.402 -4.303) 4.526 5.916 ( 0.000 -9.732 -2.098) 9.956 5.930 ( 0.000 -14.826 -2.801) 15.089 6.074 ( 0.000 0.210 14.225) 14.227 6.207 ( 0.000 0.607 -5.005) 5.042 6.342 ( 0.000 -0.584 -3.320) 3.371 6.769 ( 0.000 -0.664 9.537) 9.560 6.894 ( 0.000 -7.469 -10.070) 12.538 6.904 ( 0.000 5.942 4.819) 7.651 6.962 ( 0.000 -1.808 -2.057) 2.739 7.061 ( 0.000 -1.762 4.042) 4.409 7.155 ( 0.000 -8.517 -5.284) 10.023 7.304 ( 0.000 -3.337 0.868) 3.448 7.305 ( 0.000 -6.473 -2.252) 6.854 7.451 ( 0.000 -4.453 -14.092) 14.779 7.915 ( 0.000 -1.688 3.600) 3.976 8.082 ( 0.000 -2.821 -0.222) 2.830 8.207 ( 0.000 2.399 -4.162) 4.804 8.250 ( 0.000 2.592 -7.608) 8.037 8.317 ( 0.000 3.300 -1.565) 3.652 8.389 ( 0.000 4.271 -6.598) 7.860 8.660 ( 0.000 0.208 -3.055) 3.062 8.691 ( 0.000 -2.189 -4.120) 4.665 9.048 ( 0.000 4.621 1.835) 4.972 9.048 ( 0.000 1.061 0.052) 1.062 9.108 ( 0.000 -3.013 -2.322) 3.804 9.141 ( 0.000 3.579 -1.412) 3.847 9.585 ( 0.000 -7.100 -0.515) 7.119 9.614 ( 0.000 -9.178 -1.248) 9.262 10.482 ( 0.000 3.543 3.553) 5.018 10.528 ( 0.000 2.715 1.274) 3.000 10.682 ( 0.000 8.120 9.233) 12.296 10.766 ( 0.000 6.987 3.438) 7.787 10.917 ( 0.000 8.977 -2.803) 9.404 10.994 ( 0.000 12.778 -1.352) 12.849 11.118 ( 0.000 4.663 -0.944) 4.757 11.250 ( 0.000 2.981 -2.107) 3.651 11.439 ( 0.000 -5.284 7.522) 9.192 11.606 ( 0.000 -13.608 11.537) 17.840 11.717 ( 0.000 -5.981 -4.134) 7.271 11.935 ( 0.000 -5.499 -1.123) 5.612 12.097 ( 0.000 -1.660 9.479) 9.623 12.316 ( 0.000 -1.277 2.459) 2.771 12.608 ( 0.000 -6.934 -9.360) 11.649 12.689 ( 0.000 -7.662 -12.401) 14.577 13.693 ( 0.000 1.875 0.552) 1.955 13.747 ( 0.000 -0.075 -1.358) 1.360 14.112 ( 0.000 -0.822 3.765) 3.854 14.278 ( 0.000 -6.392 -3.378) 7.229 19.012 ( 0.000 -0.609 1.861) 1.959 19.071 ( 0.000 -2.449 -1.105) 2.687 19.409 ( 0.000 -1.049 6.471) 6.556 19.452 ( 0.000 -2.275 3.515) 4.187 19.919 ( 0.000 10.493 -3.215) 10.975 19.940 ( 0.000 11.714 -2.511) 11.980 19.987 ( 0.000 8.596 -3.719) 9.366 20.121 ( 0.000 5.496 -12.574) 13.722 21.098 ( 0.000 0.567 1.300) 1.418 21.133 ( 0.000 0.286 -0.340) 0.444 21.215 ( 0.000 -0.854 -0.454) 0.967 21.225 ( 0.000 -0.101 -1.258) 1.262 21.995 ( 0.000 4.790 5.240) 7.099 22.061 ( 0.000 1.955 2.045) 2.830 22.504 ( 0.000 -8.549 9.550) 12.817 22.720 ( 0.000 -13.471 -1.562) 13.561 ======================= Grid point 151 (56/72) ======================= q-point: ( 0.25 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.732 ( -3.842 3.858 -4.484) 7.054 2.751 ( -9.186 2.559 1.404) 9.638 2.905 ( -9.224 3.943 4.993) 11.205 3.011 ( -7.559 4.118 1.730) 8.780 3.246 ( 3.086 16.606 3.809) 17.315 3.346 ( 1.774 14.995 7.620) 16.913 3.422 ( -0.289 10.408 13.449) 17.009 3.507 ( 8.615 15.967 2.734) 18.348 3.659 ( 4.225 22.755 9.610) 25.060 3.751 ( -4.366 1.507 11.811) 12.682 4.093 ( 9.664 0.181 -3.348) 10.229 4.297 ( 4.258 8.493 -18.777) 21.044 4.502 ( -1.475 13.156 -10.226) 16.728 4.597 ( -2.813 9.596 -6.927) 12.165 4.821 ( 4.799 8.002 -5.309) 10.735 4.908 ( 0.863 -1.109 4.225) 4.453 5.111 ( 7.204 3.978 -2.882) 8.720 5.262 ( 3.098 -0.978 -1.828) 3.728 5.588 ( -5.115 -9.536 3.617) 11.409 5.700 ( -10.363 -5.123 4.073) 12.257 5.762 ( -3.504 -10.301 -3.769) 11.515 5.865 ( -2.769 -6.695 -5.969) 9.387 6.109 ( -2.111 0.529 0.434) 2.219 6.192 ( 8.229 -8.102 1.541) 11.651 6.505 ( 4.663 2.907 3.352) 6.436 6.688 ( -4.161 -1.014 5.692) 7.124 6.723 ( -9.535 1.671 -1.013) 9.733 6.896 ( -3.030 -0.418 4.730) 5.633 7.019 ( 7.036 -4.136 -7.057) 10.789 7.163 ( 1.711 -10.803 -3.250) 11.411 7.188 ( 2.065 -2.885 -2.711) 4.465 7.233 ( -2.302 -9.771 -2.233) 10.284 7.423 ( 7.332 1.965 -2.001) 7.850 7.506 ( 3.428 -0.154 -10.079) 10.647 7.917 ( 1.025 -1.997 3.850) 4.456 8.064 ( -1.955 -2.365 -0.200) 3.075 8.211 ( 0.638 3.872 -4.461) 5.941 8.275 ( 1.756 3.451 -6.961) 7.966 8.293 ( -1.670 1.269 -2.072) 2.948 8.377 ( -1.174 3.189 -6.524) 7.356 8.696 ( 3.433 -1.343 -2.319) 4.355 8.724 ( 3.188 -1.225 -3.419) 4.832 8.969 ( -6.680 -0.605 0.543) 6.730 9.029 ( -6.003 -0.044 -0.869) 6.066 9.086 ( 1.064 2.403 -0.799) 2.747 9.122 ( -0.034 4.988 -1.062) 5.100 9.588 ( 0.244 -9.334 -0.895) 9.380 9.609 ( -0.473 -10.681 -1.448) 10.789 10.489 ( 0.795 2.780 3.626) 4.638 10.544 ( 0.646 4.245 1.593) 4.580 10.637 ( -1.611 5.148 5.882) 7.981 10.797 ( -4.511 9.124 -0.098) 10.178 10.851 ( 2.907 6.633 4.263) 8.404 11.028 ( -0.831 8.883 3.507) 9.586 11.128 ( 2.579 7.483 -5.352) 9.555 11.257 ( -0.528 4.490 -4.781) 6.579 11.489 ( 4.647 -5.097 8.170) 10.692 11.639 ( 2.572 -11.529 9.540) 15.183 11.728 ( 0.167 -5.529 -0.757) 5.583 11.853 ( -6.457 -7.147 0.586) 9.650 12.106 ( 1.605 0.155 8.238) 8.395 12.281 ( -3.371 -0.653 1.455) 3.729 12.623 ( 1.285 -7.215 -10.343) 12.676 12.680 ( -0.780 -7.352 -12.436) 14.468 13.760 ( 5.715 1.364 1.626) 6.096 13.834 ( 7.143 -1.268 -1.001) 7.323 14.058 ( -4.657 -0.498 3.255) 5.704 14.207 ( -6.146 -5.493 -2.854) 8.723 19.067 ( 4.735 -0.509 2.423) 5.343 19.135 ( 5.232 -2.626 -0.852) 5.916 19.355 ( -4.405 -1.416 5.416) 7.123 19.416 ( -3.434 -3.112 2.487) 5.259 19.921 ( 0.229 10.447 -2.892) 10.842 19.939 ( -0.228 11.237 -2.328) 11.477 19.996 ( 0.997 9.008 -4.823) 10.267 20.092 ( -2.377 6.780 -11.069) 13.196 21.102 ( 0.358 0.466 0.981) 1.143 21.127 ( -0.537 0.370 -0.205) 0.683 21.213 ( -0.145 -0.914 -0.452) 1.030 21.221 ( -0.362 -0.404 -1.043) 1.176 22.010 ( 1.249 4.580 4.842) 6.781 22.058 ( -0.364 2.727 2.536) 3.742 22.528 ( 2.194 -9.369 7.984) 12.503 22.682 ( -3.209 -12.731 0.123) 13.130 ======================= Grid point 152 (57/72) ======================= q-point: (-0.50 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.667 ( -1.786 1.340 -4.422) 4.954 2.667 ( 1.786 1.340 -4.422) 4.954 2.839 ( -4.841 0.735 0.322) 4.907 2.839 ( 4.841 0.735 0.322) 4.907 3.313 ( -2.767 18.530 4.274) 19.217 3.313 ( 2.767 18.530 4.274) 19.217 3.543 ( -8.172 7.951 16.191) 19.802 3.543 ( 8.172 7.951 16.191) 19.802 3.684 ( -2.338 20.252 10.894) 23.115 3.684 ( 2.338 20.252 10.894) 23.115 4.289 ( -5.929 1.006 -7.551) 9.653 4.289 ( 5.929 1.006 -7.551) 9.653 4.529 ( -3.032 12.095 -13.125) 18.104 4.529 ( 3.032 12.095 -13.125) 18.104 4.902 ( -2.531 6.532 -3.904) 8.019 4.902 ( 2.531 6.532 -3.904) 8.019 5.292 ( -4.815 2.449 3.816) 6.614 5.292 ( 4.815 2.449 3.816) 6.614 5.498 ( -3.785 -9.021 -1.875) 9.961 5.498 ( 3.785 -9.021 -1.875) 9.961 5.756 ( -4.050 -10.635 -3.269) 11.841 5.756 ( 4.050 -10.635 -3.269) 11.841 6.257 ( -10.396 -3.821 4.876) 12.102 6.257 ( 10.396 -3.821 4.876) 12.102 6.486 ( -10.114 2.877 -2.512) 10.812 6.486 ( 10.114 2.877 -2.512) 10.812 6.803 ( -6.386 -0.330 5.623) 8.515 6.803 ( 6.386 -0.330 5.623) 8.515 7.130 ( -3.147 -8.429 -4.007) 9.849 7.130 ( 3.147 -8.429 -4.007) 9.849 7.218 ( -1.121 -6.764 -4.203) 8.043 7.218 ( 1.121 -6.764 -4.203) 8.043 7.537 ( -1.652 3.988 -5.787) 7.220 7.537 ( 1.652 3.988 -5.787) 7.220 7.986 ( -4.611 -1.969 2.074) 5.426 7.986 ( 4.611 -1.969 2.074) 5.426 8.241 ( -2.021 4.166 -3.234) 5.648 8.241 ( 2.021 4.166 -3.234) 5.648 8.335 ( -2.593 1.291 -6.837) 7.425 8.335 ( 2.593 1.291 -6.837) 7.425 8.809 ( -6.300 -1.489 -1.057) 6.559 8.809 ( 6.300 -1.489 -1.057) 6.559 8.851 ( -7.755 -1.817 -2.006) 8.214 8.851 ( 7.755 -1.817 -2.006) 8.214 9.118 ( -0.883 4.905 -0.469) 5.006 9.118 ( 0.883 4.905 -0.469) 5.006 9.596 ( -0.519 -11.687 -1.411) 11.783 9.596 ( 0.519 -11.687 -1.411) 11.783 10.521 ( -1.920 3.749 3.827) 5.691 10.521 ( 1.920 3.749 3.827) 5.691 10.676 ( -4.504 4.807 0.857) 6.643 10.676 ( 4.504 4.807 0.857) 6.643 10.956 ( -4.737 7.976 5.660) 10.867 10.956 ( 4.737 7.976 5.660) 10.867 11.210 ( -3.537 6.838 -6.393) 10.008 11.210 ( 3.537 6.838 -6.393) 10.008 11.624 ( -6.213 -5.022 5.950) 9.961 11.624 ( 6.213 -5.022 5.950) 9.961 11.737 ( -2.965 -8.529 4.927) 10.286 11.737 ( 2.965 -8.529 4.927) 10.286 12.182 ( -4.816 0.288 3.015) 5.689 12.182 ( 4.816 0.288 3.015) 5.689 12.655 ( -1.429 -7.194 -11.838) 13.926 12.655 ( 1.429 -7.194 -11.838) 13.926 13.911 ( -6.786 0.071 3.690) 7.725 13.911 ( 6.786 0.071 3.690) 7.725 14.033 ( -8.574 -3.219 -2.503) 9.494 14.033 ( 8.574 -3.219 -2.503) 9.494 19.190 ( -4.641 -0.111 3.259) 5.673 19.190 ( 4.641 -0.111 3.259) 5.673 19.312 ( -4.541 -4.391 0.811) 6.369 19.312 ( 4.541 -4.391 0.811) 6.369 19.930 ( -0.479 10.591 -2.387) 10.867 19.930 ( 0.479 10.591 -2.387) 10.867 20.035 ( -2.449 8.762 -7.680) 11.905 20.035 ( 2.449 8.762 -7.680) 11.905 21.113 ( -0.644 0.382 0.310) 0.810 21.113 ( 0.644 0.382 0.310) 0.810 21.213 ( -0.235 -0.808 -0.656) 1.066 21.213 ( 0.235 -0.808 -0.656) 1.066 22.040 ( -1.251 3.920 3.762) 5.575 22.040 ( 1.251 3.920 3.762) 5.575 22.598 ( -3.885 -11.082 4.087) 12.434 22.598 ( 3.885 -11.082 4.087) 12.434 ======================= Grid point 155 (58/72) ======================= q-point: ( 0.00 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.974 ( 0.000 6.632 -4.001) 7.745 3.065 ( 0.000 -1.584 -3.687) 4.013 3.153 ( 0.000 5.288 8.006) 9.594 3.154 ( 0.000 4.676 -1.168) 4.819 3.450 ( 0.000 7.036 20.579) 21.748 3.506 ( 0.000 1.198 -5.198) 5.334 3.517 ( 0.000 7.209 -2.286) 7.563 3.577 ( 0.000 -2.003 18.945) 19.051 3.644 ( 0.000 2.982 17.583) 17.834 3.800 ( 0.000 -5.666 16.258) 17.217 4.214 ( 0.000 18.086 -0.850) 18.106 4.448 ( 0.000 0.782 -12.509) 12.534 4.790 ( 0.000 9.026 -7.831) 11.950 4.799 ( 0.000 5.917 6.687) 8.929 4.852 ( 0.000 6.573 -2.844) 7.162 5.000 ( 0.000 8.550 -8.189) 11.838 5.016 ( 0.000 -5.878 -12.447) 13.765 5.157 ( 0.000 -6.312 -11.317) 12.958 5.497 ( 0.000 -0.914 -1.052) 1.394 5.606 ( 0.000 -10.388 -5.779) 11.888 5.709 ( 0.000 -3.299 -4.543) 5.614 5.745 ( 0.000 -6.264 -4.786) 7.884 6.223 ( 0.000 9.526 1.472) 9.639 6.295 ( 0.000 10.743 5.837) 12.227 6.330 ( 0.000 -1.985 -6.024) 6.342 6.627 ( 0.000 -15.736 1.300) 15.789 6.822 ( 0.000 5.662 3.350) 6.579 6.919 ( 0.000 -4.330 2.709) 5.108 6.952 ( 0.000 -4.004 0.036) 4.004 7.003 ( 0.000 3.047 0.911) 3.180 7.023 ( 0.000 -4.249 -7.060) 8.240 7.083 ( 0.000 -9.313 -3.802) 10.059 7.329 ( 0.000 3.819 2.510) 4.570 7.404 ( 0.000 -2.524 -0.200) 2.532 7.918 ( 0.000 2.399 0.145) 2.403 8.002 ( 0.000 -4.514 -1.154) 4.659 8.256 ( 0.000 1.824 -4.092) 4.480 8.271 ( 0.000 0.300 -4.766) 4.775 8.405 ( 0.000 3.936 -5.841) 7.043 8.461 ( 0.000 0.212 -7.267) 7.270 8.641 ( 0.000 -0.746 -3.957) 4.027 8.654 ( 0.000 -0.696 -3.899) 3.960 9.037 ( 0.000 -1.237 0.078) 1.239 9.046 ( 0.000 -2.261 -0.256) 2.275 9.135 ( 0.000 3.508 0.975) 3.641 9.183 ( 0.000 -0.313 -1.001) 1.049 9.458 ( 0.000 -3.662 0.086) 3.663 9.465 ( 0.000 -3.517 -0.627) 3.573 10.555 ( 0.000 2.883 3.635) 4.640 10.580 ( 0.000 0.945 2.482) 2.656 10.900 ( 0.000 12.180 13.305) 18.038 10.945 ( 0.000 8.498 7.002) 11.011 11.067 ( 0.000 2.205 -0.099) 2.207 11.142 ( 0.000 -0.531 10.786) 10.799 11.228 ( 0.000 -2.982 -0.521) 3.027 11.241 ( 0.000 -2.417 4.826) 5.397 11.375 ( 0.000 0.108 0.695) 0.704 11.383 ( 0.000 0.107 1.150) 1.155 11.615 ( 0.000 -1.031 -10.975) 11.024 11.750 ( 0.000 -9.976 -10.504) 14.486 12.181 ( 0.000 7.738 5.234) 9.342 12.311 ( 0.000 -0.227 2.415) 2.426 12.434 ( 0.000 -6.864 -5.469) 8.777 12.497 ( 0.000 -8.873 -6.490) 10.994 13.731 ( 0.000 1.475 -1.302) 1.968 13.748 ( 0.000 -0.157 -1.962) 1.968 14.115 ( 0.000 1.245 1.183) 1.717 14.169 ( 0.000 -3.828 -1.054) 3.970 19.009 ( 0.000 0.351 0.930) 0.994 19.028 ( 0.000 -1.484 -0.057) 1.485 19.400 ( 0.000 0.140 5.611) 5.612 19.414 ( 0.000 -1.253 4.640) 4.807 20.101 ( 0.000 4.990 -4.511) 6.726 20.111 ( 0.000 3.857 -4.392) 5.845 20.139 ( 0.000 5.762 -5.788) 8.167 20.199 ( 0.000 0.822 -9.709) 9.743 21.120 ( 0.000 1.483 1.041) 1.812 21.139 ( 0.000 -0.004 0.097) 0.097 21.200 ( 0.000 -0.371 -0.280) 0.464 21.210 ( 0.000 -1.128 -0.856) 1.416 22.123 ( 0.000 6.061 4.670) 7.652 22.124 ( 0.000 3.748 4.469) 5.832 22.340 ( 0.000 -4.933 6.499) 8.159 22.439 ( 0.000 -11.863 1.706) 11.985 ======================= Grid point 156 (59/72) ======================= q-point: ( 0.25 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.806 ( -8.415 2.785 -4.741) 10.052 2.816 ( -10.645 2.295 -2.241) 11.118 2.961 ( -11.965 2.176 -2.942) 12.512 3.020 ( -12.562 -2.421 -4.280) 13.490 3.524 ( 4.578 8.966 17.183) 19.915 3.561 ( 2.787 8.631 17.042) 19.305 3.597 ( 1.450 2.258 19.242) 19.428 3.706 ( 3.000 -2.249 12.557) 13.105 3.805 ( 13.882 9.042 7.285) 18.098 3.971 ( 14.308 -4.097 6.912) 16.409 4.195 ( -2.125 15.626 3.316) 16.115 4.407 ( -4.069 -1.853 -4.466) 6.319 4.751 ( -0.984 12.841 -6.645) 14.492 4.792 ( -0.222 10.152 -8.650) 13.339 4.929 ( 4.533 0.449 -3.156) 5.542 5.017 ( 1.242 -0.336 -7.492) 7.602 5.115 ( 7.661 -1.378 -13.483) 15.569 5.206 ( 4.753 -4.932 -11.915) 13.744 5.491 ( -2.608 2.831 -0.779) 3.927 5.589 ( -8.473 -3.614 -5.122) 10.540 5.629 ( 0.761 -0.483 -4.657) 4.743 5.749 ( -0.298 -6.752 -6.571) 9.427 6.033 ( -8.231 -2.067 0.158) 8.488 6.089 ( -7.811 -3.541 -1.937) 8.792 6.604 ( 10.598 4.844 4.961) 12.665 6.664 ( -0.152 -0.549 4.301) 4.339 6.761 ( -6.790 1.912 2.009) 7.335 6.845 ( -3.577 -5.018 3.744) 7.211 6.962 ( 4.127 -2.969 -4.416) 6.734 6.976 ( -0.271 -3.138 -2.110) 3.791 7.057 ( -1.058 -4.382 -2.112) 4.978 7.097 ( 1.341 -4.296 -2.630) 5.213 7.478 ( 10.695 3.911 1.082) 11.439 7.536 ( 9.888 0.050 -1.197) 9.960 7.885 ( -2.735 0.564 0.925) 2.942 7.970 ( -3.201 -5.806 -0.764) 6.674 8.287 ( 1.559 1.621 -4.169) 4.737 8.290 ( 3.009 1.930 -4.350) 5.630 8.395 ( -1.061 4.267 -5.968) 7.413 8.446 ( -1.618 0.963 -7.176) 7.419 8.658 ( 1.892 -0.758 -2.789) 3.455 8.679 ( 2.654 -2.069 -3.921) 5.167 8.940 ( -7.875 -1.052 0.470) 7.959 8.970 ( -7.214 -3.560 -0.873) 8.092 9.169 ( 3.128 3.784 0.637) 4.951 9.203 ( 2.060 1.526 -0.871) 2.708 9.421 ( -2.889 -4.784 0.027) 5.589 9.432 ( -2.752 -4.861 -0.699) 5.630 10.563 ( 1.438 3.734 3.920) 5.601 10.609 ( 2.613 0.348 1.977) 3.295 10.778 ( -6.696 8.053 8.034) 13.200 10.901 ( -9.181 -0.980 4.218) 10.151 11.050 ( 4.711 10.821 7.154) 13.801 11.172 ( -0.046 5.152 5.132) 7.272 11.248 ( 1.358 -1.601 -0.641) 2.195 11.273 ( 1.285 -3.714 3.649) 5.363 11.419 ( 3.980 -0.516 2.192) 4.573 11.451 ( 5.594 -2.519 2.506) 6.627 11.628 ( 0.092 -2.099 -7.032) 7.339 11.697 ( -4.623 -6.576 -5.747) 9.881 12.194 ( 1.548 7.807 3.177) 8.569 12.309 ( -0.991 3.136 -0.123) 3.291 12.427 ( 0.127 -9.559 -5.755) 11.159 12.488 ( -0.926 -9.476 -7.045) 11.844 13.792 ( 5.204 1.478 -0.534) 5.437 13.816 ( 5.682 -0.759 -1.435) 5.910 14.064 ( -4.447 1.180 1.042) 4.717 14.112 ( -4.903 -3.367 -0.926) 6.019 19.067 ( 4.960 0.482 1.391) 5.174 19.089 ( 5.183 -1.647 0.276) 5.446 19.343 ( -4.814 0.254 4.619) 6.677 19.364 ( -4.439 -1.722 3.589) 5.963 20.102 ( 0.263 5.327 -4.229) 6.807 20.121 ( 0.422 4.877 -5.017) 7.009 20.136 ( 0.092 4.314 -5.411) 6.921 20.186 ( -1.041 1.249 -8.720) 8.871 21.125 ( 0.418 1.661 0.788) 1.886 21.141 ( 0.123 0.628 -0.018) 0.641 21.190 ( -0.743 -0.961 -0.152) 1.224 21.199 ( -0.855 -1.457 -0.652) 1.811 22.132 ( 1.210 5.979 4.863) 7.802 22.150 ( 1.418 6.059 3.889) 7.338 22.336 ( -0.042 -7.214 6.233) 9.534 22.412 ( -2.214 -11.640 2.464) 12.102 ======================= Grid point 157 (60/72) ======================= q-point: (-0.50 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.724 ( -1.842 3.727 -5.312) 6.746 2.724 ( 1.842 3.727 -5.312) 6.746 2.805 ( -3.297 -3.303 -4.388) 6.406 2.805 ( 3.297 -3.303 -4.388) 6.406 3.587 ( -0.783 8.049 17.499) 19.278 3.587 ( 0.783 8.049 17.499) 19.278 3.661 ( -4.164 1.740 18.999) 19.528 3.661 ( 4.164 1.740 18.999) 19.528 4.075 ( -8.167 13.782 7.905) 17.865 4.075 ( 8.167 13.782 7.905) 17.865 4.261 ( -9.259 -4.296 2.753) 10.572 4.261 ( 9.259 -4.296 2.753) 10.572 4.768 ( -1.745 12.394 -10.156) 16.119 4.768 ( 1.745 12.394 -10.156) 16.119 5.011 ( -2.239 -3.765 -8.496) 9.559 5.011 ( 2.239 -3.765 -8.496) 9.559 5.330 ( -8.190 -1.044 -9.955) 12.933 5.330 ( 8.190 -1.044 -9.955) 12.933 5.374 ( -5.457 -0.037 -10.910) 12.198 5.374 ( 5.457 -0.037 -10.910) 12.198 5.677 ( -3.942 7.609 -1.210) 8.654 5.677 ( 3.942 7.609 -1.210) 8.654 5.994 ( -2.639 -17.067 -0.469) 17.277 5.994 ( 2.639 -17.067 -0.469) 17.277 6.638 ( -1.832 8.081 2.532) 8.664 6.638 ( 1.832 8.081 2.532) 8.664 6.780 ( -3.527 -4.018 4.994) 7.316 6.780 ( 3.527 -4.018 4.994) 7.316 6.992 ( -1.909 -0.809 -1.674) 2.665 6.992 ( 1.909 -0.809 -1.674) 2.665 7.081 ( -2.689 -6.392 -3.226) 7.648 7.081 ( 2.689 -6.392 -3.226) 7.648 7.670 ( -3.034 8.472 -2.045) 9.229 7.670 ( 3.034 8.472 -2.045) 9.229 7.866 ( -4.229 -8.774 1.806) 9.906 7.866 ( 4.229 -8.774 1.806) 9.906 8.337 ( -1.983 4.780 -4.092) 6.598 8.337 ( 1.983 4.780 -4.092) 6.598 8.388 ( -3.013 1.092 -6.632) 7.365 8.388 ( 3.013 1.092 -6.632) 7.365 8.748 ( -5.319 -1.111 -0.750) 5.485 8.748 ( 5.319 -1.111 -0.750) 5.485 8.795 ( -5.548 -4.017 -2.535) 7.303 8.795 ( 5.548 -4.017 -2.535) 7.303 9.234 ( -1.097 5.850 0.115) 5.953 9.234 ( 1.097 5.850 0.115) 5.953 9.377 ( -0.626 -8.313 -0.593) 8.358 9.377 ( 0.626 -8.313 -0.593) 8.358 10.631 ( -4.244 6.000 4.319) 8.524 10.631 ( 4.244 6.000 4.319) 8.524 10.722 ( -5.899 -1.342 3.134) 6.814 10.722 ( 5.899 -1.342 3.134) 6.814 11.138 ( -2.937 8.554 5.649) 10.663 11.138 ( 2.937 8.554 5.649) 10.663 11.274 ( -0.852 -2.529 0.860) 2.804 11.274 ( 0.852 -2.529 0.860) 2.804 11.542 ( -3.608 -0.912 0.523) 3.758 11.542 ( 3.608 -0.912 0.523) 3.758 11.591 ( -1.165 -4.801 0.016) 4.940 11.591 ( 1.165 -4.801 0.016) 4.940 12.253 ( -3.374 6.965 -0.603) 7.762 12.253 ( 3.374 6.965 -0.603) 7.762 12.455 ( -1.897 -10.779 -6.962) 12.971 12.455 ( 1.897 -10.779 -6.962) 12.971 13.929 ( -5.471 1.630 0.872) 5.775 13.929 ( 5.471 1.630 0.872) 5.775 13.974 ( -6.059 -2.454 -1.187) 6.644 13.974 ( 6.059 -2.454 -1.187) 6.644 19.200 ( -4.652 1.095 2.538) 5.411 19.200 ( 4.652 1.095 2.538) 5.411 19.238 ( -4.646 -2.602 1.785) 5.616 19.238 ( 4.646 -2.602 1.785) 5.616 20.113 ( -0.677 5.966 -4.484) 7.494 20.113 ( 0.677 5.966 -4.484) 7.494 20.158 ( -1.416 2.081 -6.698) 7.156 20.158 ( 1.416 2.081 -6.698) 7.156 21.137 ( -0.540 1.913 0.167) 1.995 21.137 ( 0.540 1.913 0.167) 1.995 21.183 ( -0.338 -2.031 -0.206) 2.069 21.183 ( 0.338 -2.031 -0.206) 2.069 22.160 ( -0.761 7.545 4.289) 8.712 22.160 ( 0.761 7.545 4.289) 8.712 22.358 ( -2.137 -10.868 4.491) 11.952 22.358 ( 2.137 -10.868 4.491) 11.952 ======================= Grid point 175 (61/72) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.520 ( 0.000 0.000 -7.605) 7.605 2.520 ( 0.000 0.000 7.605) 7.605 2.702 ( 0.000 0.000 -7.367) 7.367 2.702 ( 0.000 0.000 7.367) 7.367 3.081 ( 0.000 0.000 -5.861) 5.861 3.081 ( 0.000 0.000 5.861) 5.861 3.350 ( 0.000 0.000 -25.890) 25.890 3.350 ( 0.000 0.000 25.890) 25.890 3.381 ( 0.000 0.000 -19.229) 19.229 3.381 ( 0.000 0.000 19.229) 19.229 3.463 ( 0.000 0.000 -24.343) 24.343 3.463 ( 0.000 0.000 24.343) 24.343 4.338 ( 0.000 0.000 -3.532) 3.532 4.338 ( 0.000 0.000 3.532) 3.532 4.673 ( 0.000 0.000 -13.020) 13.020 4.673 ( 0.000 0.000 13.020) 13.020 5.504 ( 0.000 0.000 -1.853) 1.853 5.504 ( 0.000 0.000 1.853) 1.853 5.604 ( 0.000 0.000 -11.674) 11.674 5.604 ( 0.000 0.000 11.674) 11.674 6.283 ( 0.000 0.000 -6.606) 6.606 6.283 ( 0.000 0.000 6.606) 6.606 6.416 ( 0.000 0.000 -5.063) 5.063 6.416 ( 0.000 0.000 5.063) 5.063 6.646 ( 0.000 0.000 -18.496) 18.496 6.646 ( 0.000 0.000 18.496) 18.496 6.708 ( 0.000 0.000 -17.254) 17.254 6.708 ( 0.000 0.000 17.254) 17.254 7.055 ( 0.000 0.000 -3.590) 3.590 7.055 ( 0.000 0.000 3.590) 3.590 7.285 ( 0.000 0.000 -19.637) 19.637 7.285 ( 0.000 0.000 19.637) 19.637 7.504 ( 0.000 0.000 -2.275) 2.275 7.504 ( 0.000 0.000 2.275) 2.275 8.063 ( 0.000 0.000 -1.081) 1.081 8.063 ( 0.000 0.000 1.081) 1.081 8.147 ( 0.000 0.000 -3.578) 3.578 8.147 ( 0.000 0.000 3.578) 3.578 8.248 ( 0.000 0.000 -5.142) 5.142 8.248 ( 0.000 0.000 5.142) 5.142 8.607 ( 0.000 0.000 -0.588) 0.588 8.607 ( 0.000 0.000 0.588) 0.588 8.865 ( 0.000 0.000 -0.159) 0.159 8.865 ( 0.000 0.000 0.159) 0.159 9.123 ( 0.000 0.000 -2.537) 2.537 9.123 ( 0.000 0.000 2.537) 2.537 9.778 ( 0.000 0.000 -1.460) 1.460 9.778 ( 0.000 0.000 1.460) 1.460 10.484 ( 0.000 0.000 -4.762) 4.762 10.484 ( 0.000 0.000 4.762) 4.762 10.539 ( 0.000 0.000 -2.559) 2.559 10.539 ( 0.000 0.000 2.559) 2.559 10.686 ( 0.000 0.000 -0.726) 0.726 10.686 ( 0.000 0.000 0.726) 0.726 11.069 ( 0.000 0.000 -1.091) 1.091 11.069 ( 0.000 0.000 1.091) 1.091 11.782 ( 0.000 0.000 -6.864) 6.864 11.782 ( 0.000 0.000 6.864) 6.864 12.227 ( 0.000 0.000 -1.130) 1.130 12.227 ( 0.000 0.000 1.130) 1.130 12.329 ( 0.000 0.000 -1.661) 1.661 12.329 ( 0.000 0.000 1.661) 1.661 12.503 ( 0.000 0.000 -3.528) 3.528 12.503 ( 0.000 0.000 3.528) 3.528 13.710 ( 0.000 0.000 -3.361) 3.361 13.710 ( 0.000 0.000 3.361) 3.361 14.335 ( 0.000 0.000 -8.925) 8.925 14.335 ( 0.000 0.000 8.925) 8.925 19.106 ( 0.000 0.000 -2.745) 2.745 19.106 ( 0.000 0.000 2.745) 2.745 19.582 ( 0.000 0.000 -2.266) 2.266 19.582 ( 0.000 0.000 2.266) 2.266 19.602 ( 0.000 0.000 -3.689) 3.689 19.602 ( 0.000 0.000 3.689) 3.689 19.687 ( 0.000 0.000 -11.552) 11.552 19.687 ( 0.000 0.000 11.552) 11.552 21.110 ( 0.000 0.000 -1.249) 1.249 21.110 ( 0.000 0.000 1.249) 1.249 21.217 ( 0.000 0.000 -0.918) 0.918 21.217 ( 0.000 0.000 0.918) 0.918 21.996 ( 0.000 0.000 -3.462) 3.462 21.996 ( 0.000 0.000 3.462) 3.462 22.918 ( 0.000 0.000 -8.844) 8.844 22.918 ( 0.000 0.000 8.844) 8.844 ======================= Grid point 177 (62/72) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.525 ( 0.221 0.000 -3.947) 3.954 2.525 ( 0.221 0.000 3.947) 3.954 2.705 ( 0.382 0.000 -6.299) 6.310 2.705 ( 0.382 0.000 6.299) 6.310 2.788 ( -14.652 0.000 -3.232) 15.004 2.788 ( -14.652 0.000 3.232) 15.004 3.411 ( 4.835 0.000 -21.319) 21.860 3.411 ( 4.835 0.000 21.319) 21.860 3.491 ( 3.834 0.000 -12.364) 12.945 3.491 ( 3.834 0.000 12.364) 12.945 3.645 ( 10.510 0.000 -8.127) 13.286 3.645 ( 10.510 0.000 8.127) 13.286 4.225 ( -8.208 0.000 -9.205) 12.333 4.225 ( -8.208 0.000 9.205) 12.333 4.719 ( 3.315 0.000 -10.785) 11.283 4.719 ( 3.315 0.000 10.785) 11.283 5.531 ( 2.974 0.000 -2.532) 3.906 5.531 ( 2.974 0.000 2.532) 3.906 5.742 ( 10.628 0.000 -12.759) 16.606 5.742 ( 10.628 0.000 12.759) 16.606 6.139 ( -11.473 0.000 -2.366) 11.714 6.139 ( -11.473 0.000 2.366) 11.714 6.240 ( -7.266 0.000 -4.039) 8.313 6.240 ( -7.266 0.000 4.039) 8.313 6.545 ( -11.485 0.000 -13.898) 18.029 6.545 ( -11.485 0.000 13.898) 18.029 6.883 ( 12.427 0.000 -13.802) 18.572 6.883 ( 12.427 0.000 13.802) 18.572 7.133 ( 4.387 0.000 -0.996) 4.499 7.133 ( 4.387 0.000 0.996) 4.499 7.292 ( 0.193 0.000 -17.472) 17.473 7.292 ( 0.193 0.000 17.472) 17.473 7.497 ( -0.498 0.000 -1.738) 1.807 7.497 ( -0.498 0.000 1.738) 1.807 8.042 ( -5.608 0.000 -4.658) 7.290 8.042 ( -5.608 0.000 4.658) 7.290 8.070 ( 0.471 0.000 -0.777) 0.909 8.070 ( 0.471 0.000 0.777) 0.909 8.335 ( 4.144 0.000 -4.881) 6.403 8.335 ( 4.144 0.000 4.881) 6.403 8.610 ( 0.151 0.000 -0.432) 0.458 8.610 ( 0.151 0.000 0.432) 0.458 8.861 ( -0.251 0.000 -0.148) 0.292 8.861 ( -0.251 0.000 0.148) 0.292 9.086 ( -2.254 0.000 -2.668) 3.493 9.086 ( -2.254 0.000 2.668) 3.493 9.844 ( 4.344 0.000 -2.412) 4.969 9.844 ( 4.344 0.000 2.412) 4.969 10.489 ( 0.380 0.000 -3.940) 3.958 10.489 ( 0.380 0.000 3.940) 3.958 10.534 ( -0.368 0.000 -2.398) 2.426 10.534 ( -0.368 0.000 2.398) 2.426 10.679 ( -0.214 0.000 -0.848) 0.875 10.679 ( -0.214 0.000 0.848) 0.875 11.058 ( -0.966 0.000 -0.986) 1.380 11.058 ( -0.966 0.000 0.986) 1.380 11.808 ( 2.203 0.000 -6.010) 6.401 11.808 ( 2.203 0.000 6.010) 6.401 12.227 ( 0.037 0.000 -0.802) 0.803 12.227 ( 0.037 0.000 0.802) 0.803 12.260 ( -5.131 0.000 -3.083) 5.986 12.260 ( -5.131 0.000 3.083) 5.986 12.503 ( -0.029 0.000 -2.497) 2.497 12.503 ( -0.029 0.000 2.497) 2.497 13.816 ( 8.552 0.000 -4.255) 9.552 13.816 ( 8.552 0.000 4.255) 9.552 14.259 ( -6.532 0.000 -7.937) 10.280 14.259 ( -6.532 0.000 7.937) 10.280 19.175 ( 5.585 0.000 -3.733) 6.718 19.175 ( 5.585 0.000 3.733) 6.718 19.585 ( 0.251 0.000 -2.495) 2.507 19.585 ( 0.251 0.000 2.495) 2.507 19.599 ( -0.249 0.000 -3.487) 3.496 19.599 ( -0.249 0.000 3.487) 3.496 19.623 ( -5.276 0.000 -9.810) 11.139 19.623 ( -5.276 0.000 9.810) 11.139 21.116 ( 0.453 0.000 -0.989) 1.088 21.116 ( 0.453 0.000 0.989) 1.088 21.211 ( -0.411 0.000 -0.756) 0.860 21.211 ( -0.411 0.000 0.756) 0.860 21.998 ( 0.181 0.000 -2.459) 2.466 21.998 ( 0.181 0.000 2.459) 2.466 22.910 ( -0.579 0.000 -6.249) 6.275 22.910 ( -0.579 0.000 6.249) 6.275 ======================= Grid point 179 (63/72) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.526 ( 0.000 0.000 0.000) 0.000 2.526 ( 0.000 0.000 0.000) 0.000 2.611 ( 0.000 0.000 0.000) 0.000 2.611 ( 0.000 0.000 0.000) 0.000 2.712 ( 0.000 0.000 0.000) 0.000 2.712 ( 0.000 0.000 0.000) 0.000 3.489 ( 0.000 0.000 0.000) 0.000 3.489 ( 0.000 0.000 0.000) 0.000 3.545 ( 0.000 0.000 0.000) 0.000 3.545 ( 0.000 0.000 0.000) 0.000 3.760 ( 0.000 0.000 -0.000) 0.000 3.760 ( 0.000 0.000 0.000) 0.000 4.103 ( 0.000 0.000 0.000) 0.000 4.103 ( 0.000 0.000 0.000) 0.000 4.765 ( -0.000 0.000 0.000) 0.000 4.765 ( 0.000 0.000 0.000) 0.000 5.601 ( -0.000 0.000 0.000) 0.000 5.601 ( 0.000 0.000 0.000) 0.000 5.922 ( 0.000 0.000 -0.000) 0.000 5.922 ( 0.000 0.000 0.000) 0.000 5.965 ( -0.000 0.000 0.000) 0.000 5.965 ( 0.000 0.000 0.000) 0.000 6.148 ( -0.000 0.000 0.000) 0.000 6.148 ( 0.000 0.000 0.000) 0.000 6.359 ( 0.000 0.000 0.000) 0.000 6.359 ( 0.000 0.000 0.000) 0.000 7.047 ( -0.000 0.000 0.000) 0.000 7.047 ( 0.000 0.000 0.000) 0.000 7.187 ( 0.000 0.000 0.000) 0.000 7.187 ( 0.000 0.000 0.000) 0.000 7.286 ( -0.000 0.000 -0.000) 0.000 7.286 ( 0.000 0.000 0.000) 0.000 7.490 ( 0.000 0.000 0.000) 0.000 7.490 ( 0.000 0.000 0.000) 0.000 7.970 ( -0.000 0.000 0.000) 0.000 7.970 ( 0.000 0.000 0.000) 0.000 8.076 ( 0.000 0.000 0.000) 0.000 8.076 ( 0.000 0.000 0.000) 0.000 8.384 ( 0.000 0.000 0.000) 0.000 8.384 ( 0.000 0.000 0.000) 0.000 8.612 ( 0.000 0.000 0.000) 0.000 8.612 ( 0.000 0.000 0.000) 0.000 8.858 ( 0.000 0.000 0.000) 0.000 8.858 ( 0.000 0.000 0.000) 0.000 9.059 ( 0.000 0.000 0.000) 0.000 9.059 ( 0.000 0.000 0.000) 0.000 9.901 ( 0.000 0.000 0.000) 0.000 9.901 ( 0.000 0.000 0.000) 0.000 10.495 ( -0.000 0.000 -0.000) 0.000 10.495 ( 0.000 0.000 -0.000) 0.000 10.528 ( 0.000 0.000 0.000) 0.000 10.528 ( 0.000 0.000 0.000) 0.000 10.680 ( 0.000 0.000 0.000) 0.000 10.680 ( 0.000 0.000 0.000) 0.000 11.041 ( 0.000 0.000 0.000) 0.000 11.041 ( 0.000 0.000 0.000) 0.000 11.846 ( -0.000 0.000 0.000) 0.000 11.846 ( 0.000 0.000 0.000) 0.000 12.183 ( -0.000 0.000 0.000) 0.000 12.183 ( 0.000 0.000 0.000) 0.000 12.228 ( 0.000 0.000 0.000) 0.000 12.228 ( 0.000 0.000 0.000) 0.000 12.503 ( 0.000 0.000 0.000) 0.000 12.503 ( 0.000 0.000 0.000) 0.000 13.991 ( -0.000 0.000 0.000) 0.000 13.991 ( 0.000 0.000 0.000) 0.000 14.111 ( 0.000 0.000 -0.000) 0.000 14.111 ( 0.000 0.000 0.000) 0.000 19.274 ( 0.000 0.000 -0.000) 0.000 19.274 ( 0.000 0.000 0.000) 0.000 19.528 ( 0.000 0.000 0.000) 0.000 19.528 ( 0.000 0.000 0.000) 0.000 19.590 ( 0.000 0.000 0.000) 0.000 19.590 ( -0.000 0.000 0.000) 0.000 19.593 ( 0.000 0.000 -0.000) 0.000 19.593 ( 0.000 0.000 0.000) 0.000 21.123 ( 0.000 0.000 0.000) 0.000 21.123 ( 0.000 0.000 0.000) 0.000 21.205 ( 0.000 0.000 0.000) 0.000 21.205 ( 0.000 0.000 0.000) 0.000 22.001 ( 0.000 0.000 0.000) 0.000 22.001 ( 0.000 0.000 0.000) 0.000 22.902 ( -0.000 0.000 0.000) 0.000 22.902 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 185 (64/72) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.691 ( 0.000 11.425 -9.725) 15.004 2.691 ( 0.000 11.425 9.725) 15.004 2.812 ( 0.000 9.931 -2.069) 10.144 2.812 ( 0.000 9.931 2.069) 10.144 3.215 ( 0.000 14.084 -2.400) 14.287 3.215 ( 0.000 14.084 2.400) 14.287 3.380 ( 0.000 1.407 -22.540) 22.584 3.380 ( 0.000 1.407 22.540) 22.584 3.459 ( 0.000 7.671 -7.868) 10.989 3.459 ( 0.000 7.671 7.868) 10.989 3.573 ( 0.000 10.078 -1.965) 10.268 3.573 ( 0.000 10.078 1.965) 10.268 4.399 ( 0.000 5.974 -5.913) 8.405 4.399 ( 0.000 5.974 5.913) 8.405 4.707 ( 0.000 3.117 -12.351) 12.738 4.707 ( 0.000 3.117 12.351) 12.738 5.308 ( 0.000 -12.426 -7.991) 14.774 5.308 ( 0.000 -12.426 7.992) 14.774 5.711 ( 0.000 3.763 -2.512) 4.525 5.711 ( 0.000 3.763 2.512) 4.525 6.200 ( 0.000 -11.691 -1.723) 11.818 6.200 ( 0.000 -11.691 1.723) 11.818 6.294 ( 0.000 -4.445 -8.019) 9.168 6.294 ( 0.000 -4.445 8.019) 9.168 6.537 ( 0.000 -3.314 -25.679) 25.892 6.537 ( 0.000 -3.314 25.679) 25.892 6.862 ( 0.000 5.640 -9.493) 11.042 6.862 ( 0.000 5.640 9.493) 11.042 7.093 ( 0.000 2.055 -5.399) 5.777 7.093 ( 0.000 2.055 5.399) 5.777 7.209 ( 0.000 -4.278 -16.766) 17.303 7.209 ( 0.000 -4.278 16.766) 17.303 7.458 ( 0.000 -5.850 -2.310) 6.289 7.458 ( 0.000 -5.850 2.310) 6.289 8.091 ( 0.000 -2.639 -6.941) 7.426 8.091 ( 0.000 -2.639 6.941) 7.426 8.105 ( 0.000 1.659 -0.050) 1.660 8.105 ( 0.000 1.659 0.050) 1.660 8.243 ( 0.000 1.493 -0.871) 1.728 8.243 ( 0.000 1.493 0.871) 1.728 8.631 ( 0.000 1.372 -1.362) 1.934 8.631 ( 0.000 1.372 1.362) 1.934 8.957 ( 0.000 6.770 -1.095) 6.858 8.957 ( 0.000 6.770 1.095) 6.858 9.106 ( 0.000 -1.297 -2.207) 2.560 9.106 ( 0.000 -1.297 2.207) 2.560 9.736 ( 0.000 -4.444 -1.508) 4.693 9.736 ( 0.000 -4.444 1.508) 4.693 10.488 ( 0.000 0.706 -2.830) 2.917 10.488 ( 0.000 0.706 2.830) 2.917 10.626 ( 0.000 7.914 -3.516) 8.659 10.626 ( 0.000 7.914 3.516) 8.659 10.720 ( 0.000 3.702 -1.283) 3.918 10.720 ( 0.000 3.702 1.283) 3.918 11.095 ( 0.000 2.625 -1.243) 2.904 11.095 ( 0.000 2.625 1.243) 2.904 11.729 ( 0.000 -4.581 -7.285) 8.606 11.729 ( 0.000 -4.581 7.285) 8.606 12.096 ( 0.000 -10.699 -5.287) 11.934 12.096 ( 0.000 -10.699 5.287) 11.934 12.329 ( 0.000 -0.533 -7.717) 7.736 12.329 ( 0.000 -0.533 7.717) 7.736 12.531 ( 0.000 1.146 -4.414) 4.560 12.531 ( 0.000 1.146 4.414) 4.560 13.710 ( 0.000 0.031 -2.849) 2.849 13.710 ( 0.000 0.031 2.849) 2.849 14.287 ( 0.000 -4.013 -7.658) 8.646 14.287 ( 0.000 -4.013 7.658) 8.646 19.082 ( 0.000 -1.820 -2.461) 3.061 19.082 ( 0.000 -1.820 2.461) 3.061 19.535 ( 0.000 -2.860 -0.582) 2.919 19.535 ( 0.000 -2.860 0.582) 2.919 19.699 ( 0.000 8.863 -0.688) 8.890 19.699 ( 0.000 8.863 0.688) 8.890 19.792 ( 0.000 7.346 -5.859) 9.397 19.792 ( 0.000 7.346 5.859) 9.397 21.114 ( 0.000 0.295 -1.184) 1.220 21.114 ( 0.000 0.295 1.184) 1.220 21.215 ( 0.000 -0.141 -0.533) 0.551 21.215 ( 0.000 -0.141 0.533) 0.551 22.010 ( 0.000 1.444 -3.042) 3.367 22.010 ( 0.000 1.444 3.042) 3.367 22.843 ( 0.000 -6.814 -7.922) 10.449 22.843 ( 0.000 -6.814 7.922) 10.449 ======================= Grid point 187 (65/72) ======================= q-point: ( 0.25 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.667 ( -3.176 3.119 -5.179) 6.829 2.667 ( -3.176 3.119 5.179) 6.829 2.779 ( -1.997 12.737 -0.453) 12.901 2.779 ( -1.997 12.737 0.453) 12.901 2.935 ( -10.525 13.740 -7.830) 18.997 2.935 ( -10.525 13.740 7.830) 18.997 3.499 ( 4.639 7.570 -11.798) 14.765 3.499 ( 4.639 7.570 11.798) 14.765 3.579 ( 4.506 9.144 -16.329) 19.250 3.579 ( 4.506 9.144 16.329) 19.250 3.724 ( 10.611 7.242 -7.948) 15.106 3.724 ( 10.611 7.242 7.948) 15.106 4.288 ( -7.818 5.931 -8.860) 13.222 4.288 ( -7.818 5.931 8.860) 13.222 4.747 ( 2.996 2.729 -10.393) 11.155 4.747 ( 2.996 2.729 10.393) 11.155 5.374 ( 5.186 -10.864 -6.141) 13.514 5.374 ( 5.186 -10.864 6.141) 13.514 5.801 ( 6.801 0.596 -2.766) 7.366 5.801 ( 6.801 0.596 2.766) 7.366 6.013 ( -13.823 -11.661 -4.415) 18.616 6.013 ( -13.823 -11.661 4.415) 18.616 6.189 ( -1.803 -0.428 -5.351) 5.663 6.189 ( -1.803 -0.428 5.351) 5.663 6.620 ( -9.193 3.453 -3.151) 10.313 6.620 ( -9.193 3.453 3.151) 10.313 6.835 ( 9.512 -2.772 -12.332) 15.819 6.835 ( 9.512 -2.772 12.332) 15.819 7.118 ( -0.023 -2.752 -8.810) 9.230 7.118 ( -0.023 -2.752 8.810) 9.230 7.289 ( 5.246 0.717 -5.792) 7.847 7.289 ( 5.246 0.717 5.792) 7.847 7.443 ( -1.451 -5.690 -2.890) 6.544 7.443 ( -1.451 -5.690 2.890) 6.544 8.024 ( -3.911 -0.793 -4.803) 6.244 8.024 ( -3.911 -0.793 4.803) 6.244 8.112 ( 0.438 3.450 -0.729) 3.553 8.112 ( 0.438 3.450 0.729) 3.553 8.289 ( 2.422 -2.133 -2.206) 3.909 8.289 ( 2.422 -2.133 2.206) 3.909 8.661 ( 2.674 2.768 -0.795) 3.930 8.661 ( 2.674 2.768 0.795) 3.930 8.936 ( -2.664 5.806 -1.135) 6.489 8.936 ( -2.664 5.806 1.135) 6.489 9.065 ( -2.052 -1.480 -2.451) 3.522 9.065 ( -2.052 -1.480 2.451) 3.522 9.776 ( 2.565 -6.537 -1.470) 7.174 9.776 ( 2.565 -6.537 1.470) 7.174 10.498 ( 0.780 1.046 -2.354) 2.691 10.498 ( 0.780 1.046 2.354) 2.691 10.598 ( -1.925 5.421 -2.866) 6.427 10.598 ( -1.925 5.421 2.866) 6.427 10.754 ( 2.572 7.106 -2.289) 7.897 10.754 ( 2.572 7.106 2.289) 7.897 11.075 ( -1.737 2.096 -1.815) 3.271 11.075 ( -1.737 2.096 1.815) 3.271 11.762 ( 2.647 -4.110 -6.378) 8.036 11.762 ( 2.647 -4.110 6.378) 8.036 12.067 ( -2.458 -10.978 -2.936) 11.626 12.067 ( -2.458 -10.978 2.936) 11.626 12.299 ( -2.076 0.337 -5.732) 6.106 12.299 ( -2.076 0.337 5.732) 6.106 12.525 ( -0.354 0.964 -2.889) 3.066 12.525 ( -0.354 0.964 2.889) 3.066 13.810 ( 8.096 -0.557 -3.702) 8.920 13.810 ( 8.096 -0.557 3.702) 8.920 14.215 ( -6.223 -3.637 -6.884) 9.967 14.215 ( -6.223 -3.637 6.884) 9.967 19.148 ( 5.428 -1.966 -3.053) 6.531 19.148 ( 5.428 -1.966 3.053) 6.531 19.494 ( -3.715 -4.038 -2.421) 5.998 19.494 ( -3.715 -4.038 2.421) 5.998 19.701 ( 0.174 9.104 -0.674) 9.131 19.701 ( 0.174 9.104 0.674) 9.131 19.769 ( -1.602 8.402 -3.618) 9.287 19.769 ( -1.602 8.402 3.618) 9.287 21.116 ( 0.191 0.019 -0.861) 0.883 21.116 ( 0.191 0.019 0.861) 0.883 21.212 ( -0.259 -0.005 -0.409) 0.484 21.212 ( -0.259 -0.005 0.409) 0.484 22.014 ( 0.254 1.541 -2.167) 2.672 22.014 ( 0.254 1.541 2.167) 2.672 22.835 ( -0.528 -6.759 -5.605) 8.796 22.835 ( -0.528 -6.759 5.605) 8.796 ======================= Grid point 189 (66/72) ======================= q-point: (-0.50 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.596 ( 0.000 -0.866 0.000) 0.866 2.596 ( 0.000 -0.866 0.000) 0.866 2.759 ( 0.000 13.170 0.000) 13.170 2.759 ( 0.000 13.170 0.000) 13.170 2.839 ( 0.000 15.366 -0.000) 15.366 2.839 ( 0.000 15.366 0.000) 15.366 3.562 ( 0.000 6.282 0.000) 6.282 3.562 ( 0.000 6.282 0.000) 6.282 3.642 ( 0.000 10.683 -0.000) 10.683 3.642 ( 0.000 10.683 0.000) 10.683 3.847 ( 0.000 7.573 -0.000) 7.573 3.847 ( 0.000 7.573 0.000) 7.573 4.177 ( 0.000 6.509 0.000) 6.509 4.177 ( 0.000 6.509 0.000) 6.509 4.790 ( 0.000 2.428 0.000) 2.428 4.790 ( 0.000 2.428 0.000) 2.428 5.477 ( -0.000 -8.816 0.000) 8.816 5.477 ( 0.000 -8.816 0.000) 8.816 5.802 ( 0.000 -12.817 -0.000) 12.817 5.802 ( -0.000 -12.817 0.000) 12.817 5.895 ( 0.000 -5.619 0.000) 5.619 5.895 ( 0.000 -5.619 0.000) 5.619 6.230 ( -0.000 8.685 0.000) 8.685 6.230 ( 0.000 8.685 0.000) 8.685 6.414 ( -0.000 1.765 0.000) 1.765 6.414 ( 0.000 1.765 0.000) 1.765 7.008 ( -0.000 -2.927 0.000) 2.927 7.008 ( 0.000 -2.927 0.000) 2.927 7.089 ( -0.000 -5.612 -0.000) 5.612 7.089 ( 0.000 -5.612 -0.000) 5.612 7.369 ( -0.000 4.689 -0.000) 4.689 7.369 ( 0.000 4.689 0.000) 4.689 7.403 ( 0.000 -8.272 0.000) 8.272 7.403 ( 0.000 -8.272 0.000) 8.272 7.975 ( 0.000 1.158 0.000) 1.158 7.975 ( 0.000 1.158 0.000) 1.158 8.118 ( -0.000 3.776 0.000) 3.776 8.118 ( 0.000 3.776 0.000) 3.776 8.317 ( 0.000 -3.946 0.000) 3.946 8.317 ( 0.000 -3.946 0.000) 3.946 8.715 ( -0.000 6.447 0.000) 6.447 8.715 ( 0.000 6.447 0.000) 6.447 8.874 ( 0.000 0.329 0.000) 0.329 8.874 ( 0.000 0.329 0.000) 0.329 9.048 ( 0.000 0.207 0.000) 0.207 9.048 ( 0.000 0.207 0.000) 0.207 9.808 ( 0.000 -8.345 0.000) 8.345 9.808 ( 0.000 -8.345 0.000) 8.345 10.512 ( -0.000 1.403 -0.000) 1.403 10.512 ( 0.000 1.403 -0.000) 1.403 10.570 ( 0.000 4.017 0.000) 4.017 10.570 ( 0.000 4.017 0.000) 4.017 10.795 ( 0.000 9.823 0.000) 9.823 10.795 ( 0.000 9.823 0.000) 9.823 11.044 ( 0.000 1.084 0.000) 1.084 11.044 ( -0.000 1.084 0.000) 1.084 11.807 ( -0.000 -3.387 -0.000) 3.387 11.807 ( 0.000 -3.387 -0.000) 3.387 12.023 ( -0.000 -11.021 0.000) 11.021 12.023 ( 0.000 -11.021 0.000) 11.021 12.272 ( -0.000 0.605 0.000) 0.605 12.272 ( 0.000 0.605 0.000) 0.605 12.521 ( 0.000 0.826 0.000) 0.826 12.521 ( 0.000 0.826 0.000) 0.826 13.987 ( -0.000 -0.399 0.000) 0.399 13.987 ( 0.000 -0.399 0.000) 0.399 14.063 ( 0.000 -3.956 -0.000) 3.956 14.063 ( 0.000 -3.956 0.000) 3.956 19.250 ( 0.000 -1.557 0.000) 1.557 19.250 ( 0.000 -1.557 0.000) 1.557 19.415 ( -0.000 -5.507 0.000) 5.507 19.415 ( 0.000 -5.507 0.000) 5.507 19.705 ( -0.000 9.441 0.000) 9.441 19.705 ( 0.000 9.441 0.000) 9.441 19.747 ( 0.000 9.099 -0.000) 9.099 19.747 ( -0.000 9.099 0.000) 9.099 21.119 ( 0.000 -0.286 -0.000) 0.286 21.119 ( 0.000 -0.286 -0.000) 0.286 21.208 ( 0.000 0.163 0.000) 0.163 21.208 ( 0.000 0.163 0.000) 0.163 22.017 ( 0.000 1.638 0.000) 1.638 22.017 ( 0.000 1.638 0.000) 1.638 22.828 ( -0.000 -6.705 0.000) 6.705 22.828 ( 0.000 -6.705 0.000) 6.705 ======================= Grid point 195 (67/72) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.858 ( 0.000 6.425 -7.071) 9.554 2.858 ( 0.000 6.425 7.071) 9.554 3.062 ( 0.000 8.211 -0.516) 8.227 3.062 ( 0.000 8.211 0.516) 8.227 3.438 ( 0.000 5.037 -7.707) 9.207 3.438 ( 0.000 5.037 7.707) 9.207 3.538 ( 0.000 12.297 -6.839) 14.071 3.538 ( 0.000 12.297 6.839) 14.071 3.773 ( 0.000 19.420 -2.372) 19.564 3.773 ( 0.000 19.420 2.372) 19.564 3.815 ( 0.000 13.669 -0.374) 13.674 3.815 ( 0.000 13.669 0.374) 13.674 4.596 ( 0.000 12.047 -7.866) 14.388 4.596 ( 0.000 12.047 7.866) 14.388 4.784 ( 0.000 2.679 -12.113) 12.405 4.784 ( 0.000 2.679 12.113) 12.405 5.043 ( 0.000 -10.624 -9.836) 14.478 5.043 ( 0.000 -10.624 9.836) 14.478 5.703 ( 0.000 -5.053 -1.642) 5.313 5.703 ( 0.000 -5.053 1.642) 5.313 5.889 ( 0.000 -14.256 -0.529) 14.266 5.889 ( 0.000 -14.256 0.529) 14.266 6.247 ( 0.000 -1.638 -5.927) 6.150 6.247 ( 0.000 -1.638 5.927) 6.150 6.520 ( 0.000 1.507 -25.906) 25.950 6.520 ( 0.000 1.507 25.906) 25.950 6.897 ( 0.000 -1.291 -4.603) 4.780 6.897 ( 0.000 -1.291 4.603) 4.780 7.056 ( 0.000 -2.939 -7.611) 8.159 7.056 ( 0.000 -2.939 7.611) 8.159 7.173 ( 0.000 -6.654 -9.145) 11.309 7.173 ( 0.000 -6.654 9.145) 11.309 7.315 ( 0.000 -0.796 -0.717) 1.071 7.315 ( 0.000 -0.796 0.717) 1.071 8.028 ( 0.000 -2.642 -6.300) 6.832 8.028 ( 0.000 -2.642 6.300) 6.832 8.158 ( 0.000 2.418 -1.350) 2.770 8.158 ( 0.000 2.418 1.350) 2.770 8.318 ( 0.000 4.336 -1.504) 4.589 8.318 ( 0.000 4.336 1.504) 4.589 8.634 ( 0.000 -1.371 -0.925) 1.654 8.634 ( 0.000 -1.371 0.925) 1.654 9.061 ( 0.000 0.300 -1.020) 1.064 9.061 ( 0.000 0.300 1.020) 1.064 9.102 ( 0.000 3.092 -2.124) 3.751 9.102 ( 0.000 3.092 2.124) 3.752 9.591 ( 0.000 -8.160 -0.954) 8.216 9.591 ( 0.000 -8.160 0.954) 8.216 10.530 ( 0.000 3.224 -1.228) 3.450 10.530 ( 0.000 3.224 1.228) 3.450 10.835 ( 0.000 10.191 -0.352) 10.197 10.835 ( 0.000 10.191 0.352) 10.197 10.872 ( 0.000 11.301 -5.099) 12.398 10.872 ( 0.000 11.302 5.099) 12.398 11.175 ( 0.000 4.573 -4.203) 6.211 11.175 ( 0.000 4.573 4.203) 6.211 11.602 ( 0.000 -7.236 -7.770) 10.617 11.602 ( 0.000 -7.236 7.770) 10.617 11.820 ( 0.000 -14.480 -9.540) 17.340 11.820 ( 0.000 -14.480 9.540) 17.340 12.306 ( 0.000 -1.249 -8.176) 8.271 12.306 ( 0.000 -1.249 8.176) 8.271 12.506 ( 0.000 -3.817 -3.992) 5.523 12.506 ( 0.000 -3.817 3.992) 5.523 13.713 ( 0.000 0.308 -1.664) 1.693 13.713 ( 0.000 0.308 1.664) 1.693 14.197 ( 0.000 -3.800 -4.721) 6.060 14.197 ( 0.000 -3.800 4.721) 6.060 19.045 ( 0.000 -1.511 -1.559) 2.171 19.045 ( 0.000 -1.511 1.559) 2.171 19.487 ( 0.000 -1.673 -0.840) 1.872 19.487 ( 0.000 -1.673 0.840) 1.872 19.915 ( 0.000 10.114 -1.612) 10.241 19.915 ( 0.000 10.114 1.612) 10.241 19.955 ( 0.000 7.358 -2.568) 7.793 19.955 ( 0.000 7.358 2.568) 7.793 21.122 ( 0.000 0.504 -1.013) 1.132 21.122 ( 0.000 0.504 1.013) 1.132 21.211 ( 0.000 -0.346 -0.175) 0.387 21.211 ( 0.000 -0.346 0.175) 0.387 22.063 ( 0.000 3.704 -1.791) 4.115 22.063 ( 0.000 3.704 1.791) 4.115 22.650 ( 0.000 -10.671 -5.660) 12.079 22.650 ( 0.000 -10.671 5.660) 12.079 ======================= Grid point 197 (68/72) ======================= q-point: ( 0.25 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.704 ( -8.645 2.564 -1.956) 9.227 2.704 ( -8.645 2.564 1.956) 9.227 2.951 ( -8.840 1.851 -3.117) 9.555 2.951 ( -8.840 1.851 3.117) 9.555 3.372 ( -0.348 23.309 -5.890) 24.045 3.372 ( -0.348 23.309 5.890) 24.045 3.680 ( 4.775 8.377 -9.537) 13.562 3.680 ( 4.775 8.377 9.537) 13.562 3.884 ( 6.136 13.948 -14.397) 20.964 3.884 ( 6.136 13.948 14.397) 20.964 3.922 ( 9.144 13.608 -9.678) 19.038 3.922 ( 9.144 13.608 9.678) 19.038 4.470 ( -7.676 10.511 -6.673) 14.626 4.470 ( -7.676 10.511 6.673) 14.626 4.831 ( 2.926 4.791 -8.750) 10.396 4.831 ( 2.926 4.791 8.750) 10.396 5.144 ( 7.542 -9.707 -10.158) 15.947 5.144 ( 7.542 -9.707 10.158) 15.947 5.683 ( -5.358 -11.272 -5.696) 13.719 5.683 ( -5.358 -11.272 5.696) 13.719 5.771 ( -7.051 -8.462 -3.787) 11.647 5.771 ( -7.051 -8.462 3.787) 11.647 6.188 ( 2.568 -2.534 -3.329) 4.909 6.188 ( 2.568 -2.534 3.329) 4.909 6.661 ( -4.668 2.024 -8.458) 9.870 6.661 ( -4.668 2.024 8.458) 9.870 6.802 ( 4.734 -0.541 -9.352) 10.496 6.802 ( 4.734 -0.541 9.352) 10.496 7.040 ( -1.283 -4.055 -8.825) 9.796 7.040 ( -1.283 -4.055 8.825) 9.796 7.198 ( -0.294 -9.855 -1.771) 10.017 7.198 ( -0.294 -9.855 1.771) 10.017 7.399 ( 5.836 3.773 -0.883) 7.005 7.399 ( 5.836 3.773 0.883) 7.005 8.014 ( -0.889 -1.353 -5.015) 5.270 8.014 ( -0.889 -1.353 5.015) 5.270 8.177 ( 1.764 2.390 -2.168) 3.677 8.177 ( 1.764 2.390 2.168) 3.677 8.299 ( -1.730 3.047 -2.227) 4.151 8.299 ( -1.730 3.047 2.227) 4.151 8.677 ( 4.045 -1.458 -0.843) 4.381 8.677 ( 4.045 -1.458 0.843) 4.381 8.996 ( -7.001 -1.291 -1.951) 7.382 8.996 ( -7.001 -1.291 1.951) 7.382 9.097 ( 0.950 4.944 -1.342) 5.210 9.097 ( 0.950 4.944 1.342) 5.210 9.587 ( -0.306 -9.976 -0.673) 10.004 9.587 ( -0.306 -9.976 0.673) 10.004 10.542 ( 1.090 3.269 -1.629) 3.811 10.542 ( 1.090 3.269 1.629) 3.811 10.743 ( -4.622 7.900 -4.684) 10.282 10.743 ( -4.622 7.900 4.684) 10.282 10.963 ( 4.896 11.507 -6.645) 14.161 10.963 ( 4.896 11.507 6.645) 14.161 11.157 ( -1.863 5.345 -4.993) 7.548 11.157 ( -1.863 5.345 4.993) 7.548 11.645 ( 3.468 -6.853 -6.983) 10.380 11.645 ( 3.468 -6.853 6.983) 10.380 11.802 ( -1.714 -13.091 -5.870) 14.449 11.802 ( -1.714 -13.091 5.870) 14.449 12.284 ( -1.696 -1.124 -5.840) 6.185 12.284 ( -1.696 -1.124 5.840) 6.185 12.499 ( -0.424 -3.853 -2.695) 4.722 12.499 ( -0.424 -3.853 2.695) 4.722 13.797 ( 6.909 -0.469 -2.250) 7.281 13.797 ( 6.909 -0.469 2.250) 7.281 14.136 ( -5.385 -3.298 -4.283) 7.630 14.136 ( -5.385 -3.298 4.283) 7.630 19.109 ( 5.415 -1.556 -1.840) 5.927 19.109 ( 5.415 -1.556 1.840) 5.927 19.429 ( -4.998 -2.217 -1.671) 5.717 19.429 ( -4.998 -2.217 1.671) 5.717 19.919 ( 0.367 10.069 -1.781) 10.231 19.919 ( 0.367 10.069 1.781) 10.231 19.948 ( -0.530 7.981 -2.424) 8.358 19.948 ( -0.530 7.981 2.424) 8.358 21.120 ( -0.162 0.414 -0.715) 0.842 21.120 ( -0.162 0.414 0.715) 0.842 21.208 ( -0.169 -0.444 -0.168) 0.504 21.208 ( -0.169 -0.444 0.168) 0.504 22.070 ( 0.487 3.929 -1.313) 4.171 22.070 ( 0.487 3.929 1.313) 4.171 22.643 ( -0.486 -10.705 -4.035) 11.450 22.643 ( -0.486 -10.705 4.035) 11.450 ======================= Grid point 199 (69/72) ======================= q-point: (-0.50 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.600 ( 0.000 1.605 0.000) 1.605 2.600 ( 0.000 1.605 0.000) 1.605 2.830 ( 0.000 -1.639 0.000) 1.639 2.830 ( 0.000 -1.639 0.000) 1.639 3.375 ( 0.000 26.981 -0.000) 26.981 3.375 ( 0.000 26.981 -0.000) 26.981 3.727 ( -0.000 8.592 0.000) 8.592 3.727 ( 0.000 8.592 0.000) 8.592 3.978 ( 0.000 17.264 -0.000) 17.264 3.978 ( 0.000 17.264 0.000) 17.264 4.037 ( 0.000 9.256 -0.000) 9.256 4.037 ( 0.000 9.256 0.000) 9.256 4.369 ( -0.000 11.729 0.000) 11.729 4.369 ( 0.000 11.729 0.000) 11.729 4.869 ( -0.000 4.657 0.000) 4.657 4.869 ( 0.000 4.657 0.000) 4.657 5.308 ( -0.000 -5.714 0.000) 5.714 5.308 ( 0.000 -5.714 0.000) 5.714 5.487 ( -0.000 -16.057 0.000) 16.057 5.487 ( 0.000 -16.057 0.000) 16.057 5.722 ( 0.000 -8.533 0.000) 8.533 5.722 ( 0.000 -8.533 0.000) 8.533 6.328 ( -0.000 -10.727 0.000) 10.727 6.328 ( 0.000 -10.727 0.000) 10.727 6.455 ( -0.000 11.011 0.000) 11.011 6.455 ( 0.000 11.011 0.000) 11.011 6.955 ( 0.000 -2.319 0.000) 2.319 6.955 ( 0.000 -2.319 0.000) 2.319 6.998 ( -0.000 -2.495 -0.000) 2.495 6.998 ( 0.000 -2.495 0.000) 2.495 7.180 ( 0.000 -10.787 0.000) 10.787 7.180 ( 0.000 -10.787 0.000) 10.787 7.474 ( 0.000 5.987 0.000) 5.987 7.474 ( 0.000 5.987 0.000) 5.987 8.004 ( 0.000 -0.251 0.000) 0.251 8.004 ( 0.000 -0.251 0.000) 0.251 8.220 ( -0.000 5.314 0.000) 5.314 8.220 ( 0.000 5.314 0.000) 5.314 8.256 ( 0.000 -0.989 -0.000) 0.989 8.256 ( 0.000 -0.989 -0.000) 0.989 8.804 ( -0.000 1.098 0.000) 1.098 8.804 ( 0.000 1.098 -0.000) 1.098 8.825 ( -0.000 -4.315 0.000) 4.315 8.825 ( 0.000 -4.315 0.000) 4.315 9.112 ( 0.000 5.240 0.000) 5.240 9.112 ( 0.000 5.240 0.000) 5.240 9.582 ( 0.000 -11.654 0.000) 11.654 9.582 ( 0.000 -11.654 0.000) 11.654 10.563 ( -0.000 3.972 -0.000) 3.972 10.563 ( 0.000 3.972 -0.000) 3.972 10.680 ( 0.000 5.440 0.000) 5.440 10.680 ( 0.000 5.440 0.000) 5.440 11.047 ( 0.000 12.622 0.000) 12.622 11.047 ( 0.000 12.622 0.000) 12.622 11.109 ( -0.000 4.764 -0.000) 4.764 11.109 ( 0.000 4.764 0.000) 4.764 11.714 ( -0.000 -5.185 -0.000) 5.185 11.714 ( 0.000 -5.185 -0.000) 5.185 11.758 ( -0.000 -12.959 0.000) 12.959 11.758 ( 0.000 -12.959 0.000) 12.959 12.259 ( 0.000 -1.112 0.000) 1.112 12.259 ( 0.000 -1.112 0.000) 1.112 12.494 ( -0.000 -3.913 0.000) 3.913 12.494 ( 0.000 -3.913 0.000) 3.913 13.974 ( -0.000 -0.861 0.000) 0.861 13.974 ( 0.000 -0.861 0.000) 0.861 13.979 ( -0.000 -3.132 -0.000) 3.132 13.979 ( 0.000 -3.132 -0.000) 3.132 19.226 ( -0.000 -0.601 0.000) 0.601 19.226 ( 0.000 -0.601 0.000) 0.601 19.317 ( -0.000 -3.718 0.000) 3.718 19.317 ( 0.000 -3.718 0.000) 3.718 19.927 ( -0.000 10.174 -0.000) 10.174 19.927 ( 0.000 10.174 0.000) 10.174 19.938 ( 0.000 8.409 0.000) 8.409 19.938 ( -0.000 8.409 0.000) 8.409 21.117 ( 0.000 0.311 -0.000) 0.311 21.117 ( 0.000 0.311 0.000) 0.311 21.206 ( 0.000 -0.525 0.000) 0.525 21.206 ( 0.000 -0.525 0.000) 0.525 22.077 ( 0.000 4.158 0.000) 4.158 22.077 ( 0.000 4.158 0.000) 4.158 22.637 ( -0.000 -10.748 0.000) 10.748 22.637 ( 0.000 -10.748 0.000) 10.748 ======================= Grid point 205 (70/72) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.988 ( 0.000 5.105 -4.819) 7.020 2.988 ( 0.000 5.105 4.819) 7.020 3.115 ( 0.000 -1.267 -3.907) 4.107 3.115 ( 0.000 -1.267 3.907) 4.107 3.533 ( 0.000 2.769 -1.558) 3.177 3.533 ( 0.000 2.769 1.558) 3.177 3.746 ( 0.000 5.562 -5.245) 7.645 3.746 ( 0.000 5.562 5.245) 7.645 4.006 ( 0.000 8.446 -13.761) 16.146 4.006 ( 0.000 8.446 13.761) 16.146 4.175 ( 0.000 8.642 -12.900) 15.527 4.175 ( 0.000 8.642 12.900) 15.527 4.742 ( 0.000 -0.693 -8.005) 8.035 4.742 ( 0.000 -0.693 8.005) 8.035 4.818 ( 0.000 3.944 -5.149) 6.486 4.818 ( 0.000 3.944 5.149) 6.486 4.981 ( 0.000 2.121 -1.654) 2.690 4.981 ( 0.000 2.121 1.654) 2.690 5.536 ( 0.000 -6.151 -2.654) 6.699 5.536 ( 0.000 -6.151 2.654) 6.699 5.678 ( 0.000 -6.073 -1.630) 6.288 5.678 ( 0.000 -6.073 1.630) 6.288 6.216 ( 0.000 -0.975 -3.845) 3.967 6.216 ( 0.000 -0.975 3.845) 3.967 6.549 ( 0.000 0.354 -10.673) 10.679 6.549 ( 0.000 0.354 10.673) 10.679 6.897 ( 0.000 1.795 -4.383) 4.736 6.897 ( 0.000 1.795 4.383) 4.736 6.958 ( 0.000 -5.933 -0.107) 5.934 6.958 ( 0.000 -5.933 0.107) 5.934 7.031 ( 0.000 -2.468 -1.982) 3.165 7.031 ( 0.000 -2.468 1.982) 3.165 7.379 ( 0.000 3.072 -2.361) 3.875 7.379 ( 0.000 3.072 2.361) 3.875 7.964 ( 0.000 -2.775 -3.195) 4.232 7.964 ( 0.000 -2.775 3.195) 4.232 8.213 ( 0.000 2.368 -0.484) 2.417 8.213 ( 0.000 2.368 0.484) 2.417 8.364 ( 0.000 -0.390 -1.937) 1.976 8.364 ( 0.000 -0.390 1.937) 1.976 8.605 ( 0.000 -0.394 -0.577) 0.699 8.605 ( 0.000 -0.394 0.577) 0.699 9.040 ( 0.000 -1.112 -0.242) 1.138 9.040 ( 0.000 -1.112 0.242) 1.138 9.158 ( 0.000 1.285 -1.419) 1.914 9.158 ( 0.000 1.285 1.419) 1.914 9.459 ( 0.000 -3.247 -0.093) 3.248 9.459 ( 0.000 -3.247 0.093) 3.248 10.598 ( 0.000 2.279 -0.698) 2.384 10.598 ( 0.000 2.279 0.698) 2.384 11.033 ( 0.000 7.031 -2.486) 7.457 11.033 ( 0.000 7.031 2.486) 7.457 11.144 ( 0.000 12.809 -9.555) 15.980 11.144 ( 0.000 12.809 9.555) 15.980 11.269 ( 0.000 3.504 -2.046) 4.058 11.269 ( 0.000 3.504 2.046) 4.058 11.434 ( 0.000 -7.783 -4.966) 9.232 11.434 ( 0.000 -7.783 4.966) 9.232 11.520 ( 0.000 -12.464 -10.996) 16.621 11.520 ( 0.000 -12.464 10.996) 16.621 12.303 ( 0.000 1.584 -6.429) 6.621 12.303 ( 0.000 1.584 6.429) 6.621 12.393 ( 0.000 -5.673 -4.227) 7.075 12.393 ( 0.000 -5.673 4.227) 7.075 13.722 ( 0.000 0.336 -0.521) 0.620 13.722 ( 0.000 0.336 0.521) 0.620 14.141 ( 0.000 -1.355 -1.533) 2.046 14.141 ( 0.000 -1.355 1.533) 2.046 19.023 ( 0.000 -0.546 -0.509) 0.747 19.023 ( 0.000 -0.546 0.509) 0.747 19.463 ( 0.000 -0.561 -0.307) 0.639 19.463 ( 0.000 -0.561 0.307) 0.639 20.074 ( 0.000 3.360 -1.489) 3.676 20.074 ( 0.000 3.360 1.489) 3.676 20.076 ( 0.000 4.097 -0.344) 4.112 20.076 ( 0.000 4.097 0.344) 4.112 21.136 ( 0.000 0.703 -0.488) 0.856 21.136 ( 0.000 0.703 0.488) 0.856 21.199 ( 0.000 -0.603 -0.247) 0.652 21.199 ( 0.000 -0.603 0.247) 0.652 22.167 ( 0.000 5.536 -0.008) 5.536 22.167 ( 0.000 5.536 0.008) 5.536 22.429 ( 0.000 -8.775 -2.652) 9.167 22.429 ( 0.000 -8.775 2.652) 9.167 ======================= Grid point 207 (71/72) ======================= q-point: ( 0.25 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.772 ( -10.820 2.933 -1.176) 11.273 2.772 ( -10.820 2.933 1.176) 11.273 2.935 ( -12.152 -1.856 -2.209) 12.489 2.935 ( -12.152 -1.856 2.209) 12.489 3.751 ( 7.633 10.172 -3.727) 13.252 3.751 ( 7.633 10.172 3.727) 13.252 3.814 ( 5.620 3.167 -4.214) 7.705 3.814 ( 5.620 3.167 4.214) 7.705 4.061 ( 6.490 5.919 -10.709) 13.850 4.061 ( 6.490 5.919 10.709) 13.850 4.231 ( 3.326 8.240 -9.059) 12.690 4.231 ( 3.326 8.240 9.059) 12.690 4.667 ( -3.632 8.601 -4.030) 10.169 4.667 ( -3.632 8.601 4.030) 10.169 4.881 ( 1.845 -4.343 -1.649) 4.998 4.881 ( 1.845 -4.343 1.649) 4.998 5.018 ( 5.347 -1.171 -4.777) 7.265 5.018 ( 5.347 -1.171 4.777) 7.265 5.514 ( -8.068 -1.214 -3.182) 8.757 5.514 ( -8.068 -1.214 3.182) 8.757 5.637 ( 0.971 -4.217 -4.684) 6.377 5.637 ( 0.971 -4.217 4.684) 6.377 6.054 ( -6.766 -7.417 -2.513) 10.349 6.054 ( -6.766 -7.417 2.513) 10.349 6.703 ( 2.637 1.395 -1.646) 3.407 6.703 ( 2.637 1.395 1.646) 3.407 6.831 ( -0.314 1.818 -6.217) 6.485 6.831 ( -0.314 1.818 6.217) 6.485 6.928 ( -0.256 -4.580 -2.591) 5.268 6.928 ( -0.256 -4.580 2.591) 5.268 7.059 ( 0.322 -2.659 -1.457) 3.049 7.059 ( 0.322 -2.659 1.457) 3.049 7.508 ( 9.390 4.967 -1.807) 10.776 7.508 ( 9.390 4.967 1.807) 10.776 7.938 ( -2.286 -4.485 -3.064) 5.893 7.938 ( -2.286 -4.485 3.064) 5.893 8.238 ( 2.202 2.888 -0.063) 3.632 8.238 ( 2.202 2.888 0.063) 3.632 8.351 ( -1.269 0.550 -1.847) 2.307 8.351 ( -1.269 0.550 1.847) 2.307 8.633 ( 2.906 -1.377 -0.564) 3.265 8.633 ( 2.906 -1.377 0.564) 3.265 8.953 ( -7.808 -1.918 -0.837) 8.084 8.953 ( -7.808 -1.918 0.837) 8.084 9.184 ( 2.619 2.529 -0.974) 3.768 9.184 ( 2.619 2.529 0.974) 3.768 9.423 ( -2.903 -4.323 -0.247) 5.213 9.423 ( -2.903 -4.323 0.247) 5.213 10.616 ( 1.974 2.616 -1.313) 3.530 10.616 ( 1.974 2.616 1.313) 3.530 10.897 ( -8.785 5.239 -3.787) 10.907 10.897 ( -8.785 5.239 3.787) 10.907 11.183 ( 2.219 8.068 -5.431) 9.975 11.183 ( 2.219 8.068 5.431) 9.975 11.266 ( -0.427 2.913 -3.322) 4.439 11.266 ( -0.427 2.913 3.322) 4.439 11.492 ( 3.809 -4.912 -6.118) 8.722 11.492 ( 3.809 -4.912 6.118) 8.722 11.566 ( 2.957 -8.371 -7.715) 11.762 11.566 ( 2.957 -8.371 7.715) 11.762 12.285 ( -1.442 1.973 -4.729) 5.323 12.285 ( -1.442 1.973 4.729) 5.323 12.380 ( -0.842 -6.222 -3.165) 7.031 12.380 ( -0.842 -6.222 3.165) 7.031 13.793 ( 5.924 0.017 -0.708) 5.966 13.793 ( 5.924 0.017 0.708) 5.966 14.088 ( -4.696 -1.156 -1.389) 5.032 14.088 ( -4.696 -1.156 1.389) 5.032 19.086 ( 5.459 -0.557 -0.602) 5.521 19.086 ( 5.459 -0.557 0.602) 5.521 19.398 ( -5.580 -0.722 -0.572) 5.655 19.398 ( -5.580 -0.722 0.572) 5.655 20.075 ( 0.107 3.925 -1.132) 4.086 20.075 ( 0.107 3.925 1.132) 4.086 20.080 ( 0.252 3.696 -1.127) 3.872 20.080 ( 0.252 3.696 1.127) 3.872 21.137 ( 0.100 1.113 -0.430) 1.197 21.137 ( 0.100 1.113 0.430) 1.197 21.190 ( -0.646 -1.091 -0.218) 1.287 21.190 ( -0.646 -1.091 0.218) 1.287 22.184 ( 1.202 6.435 -0.456) 6.562 22.184 ( 1.202 6.435 0.456) 6.562 22.416 ( -0.980 -9.589 -2.026) 9.849 22.416 ( -0.980 -9.589 2.026) 9.849 ======================= Grid point 209 (72/72) ======================= q-point: (-0.50 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.662 ( 0.000 4.021 0.000) 4.021 2.662 ( 0.000 4.021 0.000) 4.021 2.756 ( -0.000 -4.474 0.000) 4.474 2.756 ( 0.000 -4.474 0.000) 4.474 3.812 ( 0.000 11.573 -0.000) 11.573 3.812 ( 0.000 11.573 0.000) 11.573 3.875 ( -0.000 3.722 0.000) 3.722 3.875 ( 0.000 3.722 0.000) 3.722 4.215 ( 0.000 6.988 -0.000) 6.988 4.215 ( -0.000 6.988 0.000) 6.988 4.246 ( 0.000 6.561 -0.000) 6.561 4.246 ( 0.000 6.561 0.000) 6.561 4.624 ( -0.000 11.811 0.000) 11.811 4.624 ( 0.000 11.811 0.000) 11.811 4.890 ( -0.000 -7.852 0.000) 7.852 4.890 ( 0.000 -7.852 0.000) 7.852 5.220 ( -0.000 -3.890 0.000) 3.890 5.220 ( 0.000 -3.890 0.000) 3.890 5.256 ( -0.000 -1.724 0.000) 1.724 5.256 ( 0.000 -1.724 0.000) 1.724 5.664 ( 0.000 7.361 0.000) 7.361 5.664 ( 0.000 7.361 0.000) 7.361 5.995 ( -0.000 -18.868 0.000) 18.868 5.995 ( 0.000 -18.868 0.000) 18.868 6.665 ( 0.000 8.801 0.000) 8.801 6.665 ( 0.000 8.801 0.000) 8.801 6.844 ( 0.000 -8.121 0.000) 8.121 6.844 ( 0.000 -8.121 0.000) 8.121 6.988 ( -0.000 1.259 -0.000) 1.259 6.988 ( 0.000 1.259 -0.000) 1.259 7.033 ( -0.000 -3.153 0.000) 3.153 7.033 ( 0.000 -3.153 0.000) 3.153 7.653 ( 0.000 10.926 0.000) 10.926 7.653 ( 0.000 10.926 0.000) 10.926 7.892 ( 0.000 -9.891 0.000) 9.891 7.892 ( 0.000 -9.891 0.000) 9.891 8.293 ( -0.000 3.058 0.000) 3.058 8.293 ( 0.000 3.058 0.000) 3.058 8.311 ( -0.000 2.230 -0.000) 2.230 8.311 ( 0.000 2.230 -0.000) 2.230 8.744 ( -0.000 -2.034 -0.000) 2.034 8.744 ( 0.000 -2.034 0.000) 2.034 8.767 ( -0.000 -3.245 0.000) 3.245 8.767 ( 0.000 -3.245 0.000) 3.245 9.234 ( 0.000 5.891 0.000) 5.891 9.234 ( 0.000 5.891 0.000) 5.891 9.371 ( 0.000 -7.765 0.000) 7.765 9.371 ( 0.000 -7.765 0.000) 7.765 10.677 ( -0.000 5.897 -0.000) 5.897 10.677 ( 0.000 5.897 0.000) 5.897 10.751 ( 0.000 0.137 0.000) 0.137 10.751 ( 0.000 0.137 0.000) 0.137 11.217 ( -0.000 4.746 0.000) 4.746 11.217 ( 0.000 4.746 0.000) 4.746 11.253 ( -0.000 4.237 -0.000) 4.237 11.253 ( 0.000 4.237 0.000) 4.237 11.549 ( -0.000 -3.948 -0.000) 3.948 11.549 ( 0.000 -3.948 -0.000) 3.948 11.598 ( 0.000 -5.335 0.000) 5.335 11.598 ( 0.000 -5.335 0.000) 5.335 12.263 ( 0.000 2.396 0.000) 2.396 12.263 ( 0.000 2.396 0.000) 2.396 12.369 ( -0.000 -6.785 0.000) 6.785 12.369 ( 0.000 -6.785 0.000) 6.785 13.944 ( -0.000 -0.315 0.000) 0.315 13.944 ( 0.000 -0.315 0.000) 0.315 13.954 ( -0.000 -0.930 -0.000) 0.930 13.954 ( 0.000 -0.930 -0.000) 0.930 19.226 ( -0.000 0.676 0.000) 0.676 19.226 ( 0.000 0.676 0.000) 0.676 19.256 ( -0.000 -2.118 -0.000) 2.118 19.256 ( 0.000 -2.118 0.000) 2.118 20.077 ( 0.000 4.039 -0.000) 4.039 20.077 ( 0.000 4.039 0.000) 4.039 20.084 ( -0.000 3.736 0.000) 3.736 20.084 ( 0.000 3.736 0.000) 3.736 21.139 ( 0.000 1.751 -0.000) 1.751 21.139 ( 0.000 1.751 -0.000) 1.751 21.181 ( 0.000 -1.807 0.000) 1.807 21.181 ( 0.000 -1.807 0.000) 1.807 22.201 ( 0.000 7.736 0.000) 7.736 22.201 ( 0.000 7.736 0.000) 7.736 22.401 ( -0.000 -10.806 0.000) 10.806 22.401 ( 0.000 -10.806 0.000) 10.806 =================== 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 3/23520 10.0 799.141 1286.387 1389.826 0.000 0.000 0.000 3/23520 20.0 734.535 766.970 1029.462 0.000 0.000 0.000 3/23520 30.0 315.991 356.255 455.064 0.000 0.000 0.000 3/23520 40.0 158.747 195.996 239.489 0.000 0.000 0.000 3/23520 50.0 90.914 119.629 141.943 0.000 0.000 0.000 3/23520 60.0 57.978 79.705 92.757 0.000 0.000 0.000 3/23520 70.0 40.278 57.023 65.541 0.000 0.000 0.000 3/23520 80.0 29.895 43.163 49.215 0.000 0.000 0.000 3/23520 90.0 23.341 34.157 38.739 0.000 0.000 0.000 3/23520 100.0 18.950 27.996 31.634 0.000 0.000 0.000 3/23520 110.0 15.860 23.594 26.588 0.000 0.000 0.000 3/23520 120.0 13.595 20.332 22.867 0.000 0.000 0.000 3/23520 130.0 11.878 17.839 20.033 0.000 0.000 0.000 3/23520 140.0 10.540 15.883 17.815 0.000 0.000 0.000 3/23520 150.0 9.472 14.315 16.040 0.000 0.000 0.000 3/23520 160.0 8.602 13.032 14.591 0.000 0.000 0.000 3/23520 170.0 7.880 11.965 13.388 0.000 0.000 0.000 3/23520 180.0 7.273 11.065 12.374 0.000 0.000 0.000 3/23520 190.0 6.756 10.295 11.509 0.000 0.000 0.000 3/23520 200.0 6.309 9.631 10.762 0.000 0.000 0.000 3/23520 210.0 5.921 9.051 10.111 0.000 0.000 0.000 3/23520 220.0 5.579 8.540 9.538 0.000 0.000 0.000 3/23520 230.0 5.276 8.087 9.030 0.000 0.000 0.000 3/23520 240.0 5.006 7.682 8.577 0.000 0.000 0.000 3/23520 250.0 4.764 7.318 8.169 0.000 0.000 0.000 3/23520 260.0 4.545 6.989 7.801 0.000 0.000 0.000 3/23520 270.0 4.346 6.690 7.467 0.000 0.000 0.000 3/23520 280.0 4.165 6.417 7.161 0.000 0.000 0.000 3/23520 290.0 3.999 6.166 6.882 0.000 0.000 0.000 3/23520 300.0 3.846 5.936 6.624 0.000 0.000 0.000 3/23520 310.0 3.705 5.723 6.386 0.000 0.000 0.000 3/23520 320.0 3.575 5.525 6.165 0.000 0.000 0.000 3/23520 330.0 3.453 5.341 5.960 0.000 0.000 0.000 3/23520 340.0 3.340 5.170 5.769 0.000 0.000 0.000 3/23520 350.0 3.235 5.010 5.591 0.000 0.000 0.000 3/23520 360.0 3.136 4.860 5.423 0.000 0.000 0.000 3/23520 370.0 3.043 4.719 5.266 0.000 0.000 0.000 3/23520 380.0 2.956 4.586 5.118 0.000 0.000 0.000 3/23520 390.0 2.874 4.461 4.978 0.000 0.000 0.000 3/23520 400.0 2.797 4.343 4.846 0.000 0.000 0.000 3/23520 410.0 2.723 4.231 4.722 0.000 0.000 0.000 3/23520 420.0 2.654 4.125 4.603 0.000 0.000 0.000 3/23520 430.0 2.588 4.024 4.491 0.000 0.000 0.000 3/23520 440.0 2.525 3.928 4.384 0.000 0.000 0.000 3/23520 450.0 2.466 3.837 4.283 0.000 0.000 0.000 3/23520 460.0 2.409 3.750 4.186 0.000 0.000 0.000 3/23520 470.0 2.355 3.667 4.093 0.000 0.000 0.000 3/23520 480.0 2.303 3.588 4.005 0.000 0.000 0.000 3/23520 490.0 2.254 3.512 3.920 0.000 0.000 0.000 3/23520 500.0 2.207 3.440 3.839 0.000 0.000 0.000 3/23520 510.0 2.162 3.370 3.762 0.000 0.000 0.000 3/23520 520.0 2.118 3.303 3.687 0.000 0.000 0.000 3/23520 530.0 2.076 3.239 3.616 0.000 0.000 0.000 3/23520 540.0 2.036 3.177 3.547 0.000 0.000 0.000 3/23520 550.0 1.998 3.118 3.481 0.000 0.000 0.000 3/23520 560.0 1.961 3.061 3.417 0.000 0.000 0.000 3/23520 570.0 1.925 3.006 3.356 0.000 0.000 0.000 3/23520 580.0 1.891 2.953 3.297 0.000 0.000 0.000 3/23520 590.0 1.858 2.902 3.240 0.000 0.000 0.000 3/23520 600.0 1.826 2.853 3.185 0.000 0.000 0.000 3/23520 610.0 1.795 2.805 3.132 0.000 0.000 0.000 3/23520 620.0 1.765 2.759 3.080 0.000 0.000 0.000 3/23520 630.0 1.736 2.714 3.031 0.000 0.000 0.000 3/23520 640.0 1.709 2.671 2.982 0.000 0.000 0.000 3/23520 650.0 1.682 2.629 2.936 0.000 0.000 0.000 3/23520 660.0 1.655 2.589 2.891 0.000 0.000 0.000 3/23520 670.0 1.630 2.550 2.847 0.000 0.000 0.000 3/23520 680.0 1.606 2.512 2.804 0.000 0.000 0.000 3/23520 690.0 1.582 2.475 2.763 0.000 0.000 0.000 3/23520 700.0 1.559 2.439 2.723 0.000 0.000 0.000 3/23520 710.0 1.536 2.404 2.685 0.000 0.000 0.000 3/23520 720.0 1.515 2.370 2.647 0.000 0.000 0.000 3/23520 730.0 1.493 2.337 2.610 0.000 0.000 0.000 3/23520 740.0 1.473 2.306 2.575 0.000 0.000 0.000 3/23520 750.0 1.453 2.274 2.540 0.000 0.000 0.000 3/23520 760.0 1.433 2.244 2.506 0.000 0.000 0.000 3/23520 770.0 1.414 2.215 2.473 0.000 0.000 0.000 3/23520 780.0 1.396 2.186 2.441 0.000 0.000 0.000 3/23520 790.0 1.378 2.158 2.410 0.000 0.000 0.000 3/23520 800.0 1.360 2.131 2.380 0.000 0.000 0.000 3/23520 810.0 1.343 2.104 2.350 0.000 0.000 0.000 3/23520 820.0 1.327 2.079 2.321 0.000 0.000 0.000 3/23520 830.0 1.310 2.053 2.293 0.000 0.000 0.000 3/23520 840.0 1.295 2.029 2.266 0.000 0.000 0.000 3/23520 850.0 1.279 2.005 2.239 0.000 0.000 0.000 3/23520 860.0 1.264 1.981 2.213 0.000 0.000 0.000 3/23520 870.0 1.249 1.958 2.187 0.000 0.000 0.000 3/23520 880.0 1.235 1.936 2.162 0.000 0.000 0.000 3/23520 890.0 1.221 1.914 2.137 0.000 0.000 0.000 3/23520 900.0 1.207 1.893 2.114 0.000 0.000 0.000 3/23520 910.0 1.194 1.872 2.090 0.000 0.000 0.000 3/23520 920.0 1.181 1.851 2.067 0.000 0.000 0.000 3/23520 930.0 1.168 1.831 2.045 0.000 0.000 0.000 3/23520 940.0 1.155 1.812 2.023 0.000 0.000 0.000 3/23520 950.0 1.143 1.792 2.002 0.000 0.000 0.000 3/23520 960.0 1.131 1.774 1.981 0.000 0.000 0.000 3/23520 970.0 1.119 1.755 1.960 0.000 0.000 0.000 3/23520 980.0 1.108 1.737 1.940 0.000 0.000 0.000 3/23520 990.0 1.096 1.720 1.921 0.000 0.000 0.000 3/23520 1000.0 1.085 1.702 1.901 0.000 0.000 0.000 3/23520 Thermal conductivity related properties were written into "kappa-m4710.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 16:21:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|