----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:24:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 16.700612889999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.079181130000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.017386890000001 Atomic positions (fractional): *1 S 0.92914114857425 0.25000000000000 0.41683485552010 32.065 2 S 0.07085885142575 0.75000000000000 0.58316514447990 32.065 3 S 0.42914114857425 0.25000000000000 0.08316514447990 32.065 4 S 0.57085885142575 0.75000000000000 0.91683485552010 32.065 *5 S 0.05747969919193 0.75000000000000 0.91152127608665 32.065 6 S 0.44252030080807 0.25000000000000 0.41152127608665 32.065 7 S 0.55747969919193 0.75000000000000 0.58847872391335 32.065 *8 S 0.68656499066937 0.25000000000000 0.73520032991250 32.065 9 S 0.31343500933063 0.75000000000000 0.26479967008750 32.065 10 S 0.18656499066937 0.25000000000000 0.76479967008750 32.065 11 S 0.81343500933063 0.75000000000000 0.23520032991250 32.065 *12 S 0.95425796847269 0.25000000000000 0.74572041048277 32.065 13 S 0.04574203152731 0.75000000000000 0.25427958951723 32.065 14 S 0.45425796847269 0.25000000000000 0.75427958951723 32.065 15 S 0.54574203152731 0.75000000000000 0.24572041048277 32.065 *16 S 0.83392082851444 0.75000000000000 0.59976178955931 32.065 17 S 0.16607917148556 0.25000000000000 0.40023821044069 32.065 18 S 0.94252030080807 0.25000000000000 0.08847872391335 32.065 19 S 0.66607917148556 0.25000000000000 0.09976178955931 32.065 20 S 0.33392082851444 0.75000000000000 0.90023821044069 32.065 *21 Tl 0.69888677984988 0.25000000000000 0.92093896078359 204.383 22 Tl 0.19888677984988 0.25000000000000 0.57906103921641 204.383 23 Tl 0.30111322015012 0.75000000000000 0.07906103921641 204.383 *24 Tl 0.93278646681900 0.25000000000000 0.91745907301857 204.383 25 Tl 0.06721353318100 0.75000000000000 0.08254092698143 204.383 26 Tl 0.43278646681900 0.25000000000000 0.58254092698143 204.383 27 Tl 0.56721353318100 0.75000000000000 0.41745907301857 204.383 *28 Tl 0.68028787407517 0.25000000000000 0.27101105837301 204.383 29 Tl 0.31971212592483 0.75000000000000 0.72898894162699 204.383 30 Tl 0.18028787407517 0.25000000000000 0.22898894162699 204.383 31 Tl 0.81971212592483 0.75000000000000 0.77101105837301 204.383 *32 Tl 0.68708045577909 0.25000000000000 0.56547049296097 204.383 33 Tl 0.31291954422091 0.75000000000000 0.43452950703903 204.383 34 Tl 0.18708045577909 0.25000000000000 0.93452950703903 204.383 35 Tl 0.81291954422091 0.75000000000000 0.06547049296097 204.383 36 Tl 0.80111322015012 0.75000000000000 0.42093896078359 204.383 *37 Bi 0.07452114217712 0.75000000000000 0.75494917762372 208.980 38 Bi 0.92547885782288 0.25000000000000 0.24505082237628 208.980 39 Bi 0.42547885782288 0.25000000000000 0.25494917762372 208.980 40 Bi 0.57452114217712 0.75000000000000 0.74505082237628 208.980 *41 Bi 0.94217951320691 0.25000000000000 0.58770744425730 208.980 42 Bi 0.05782048679309 0.75000000000000 0.41229255574270 208.980 43 Bi 0.44217951320691 0.25000000000000 0.91229255574270 208.980 44 Bi 0.55782048679309 0.75000000000000 0.08770744425730 208.980 -------------------------------- unit cell --------------------------------- Lattice vectors: a 16.700612889999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.079181130000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.017386890000001 Atomic positions (fractional): *1 S 0.92914114857425 0.25000000000000 0.41683485552010 32.065 > 1 2 S 0.07085885142575 0.75000000000000 0.58316514447990 32.065 > 2 3 S 0.42914114857425 0.25000000000000 0.08316514447990 32.065 > 3 4 S 0.57085885142575 0.75000000000000 0.91683485552010 32.065 > 4 *5 S 0.05747969919193 0.75000000000000 0.91152127608665 32.065 > 5 6 S 0.44252030080807 0.25000000000000 0.41152127608665 32.065 > 6 7 S 0.55747969919193 0.75000000000000 0.58847872391335 32.065 > 7 *8 S 0.68656499066937 0.25000000000000 0.73520032991250 32.065 > 8 9 S 0.31343500933063 0.75000000000000 0.26479967008750 32.065 > 9 10 S 0.18656499066937 0.25000000000000 0.76479967008750 32.065 > 10 11 S 0.81343500933063 0.75000000000000 0.23520032991250 32.065 > 11 *12 S 0.95425796847269 0.25000000000000 0.74572041048277 32.065 > 12 13 S 0.04574203152731 0.75000000000000 0.25427958951723 32.065 > 13 14 S 0.45425796847269 0.25000000000000 0.75427958951723 32.065 > 14 15 S 0.54574203152731 0.75000000000000 0.24572041048277 32.065 > 15 *16 S 0.83392082851444 0.75000000000000 0.59976178955931 32.065 > 16 17 S 0.16607917148556 0.25000000000000 0.40023821044069 32.065 > 17 18 S 0.94252030080807 0.25000000000000 0.08847872391335 32.065 > 18 19 S 0.66607917148556 0.25000000000000 0.09976178955931 32.065 > 19 20 S 0.33392082851444 0.75000000000000 0.90023821044069 32.065 > 20 *21 Tl 0.69888677984988 0.25000000000000 0.92093896078359 204.383 > 21 22 Tl 0.19888677984988 0.25000000000000 0.57906103921641 204.383 > 22 23 Tl 0.30111322015012 0.75000000000000 0.07906103921641 204.383 > 23 *24 Tl 0.93278646681900 0.25000000000000 0.91745907301857 204.383 > 24 25 Tl 0.06721353318100 0.75000000000000 0.08254092698143 204.383 > 25 26 Tl 0.43278646681900 0.25000000000000 0.58254092698143 204.383 > 26 27 Tl 0.56721353318100 0.75000000000000 0.41745907301857 204.383 > 27 *28 Tl 0.68028787407517 0.25000000000000 0.27101105837301 204.383 > 28 29 Tl 0.31971212592483 0.75000000000000 0.72898894162699 204.383 > 29 30 Tl 0.18028787407517 0.25000000000000 0.22898894162699 204.383 > 30 31 Tl 0.81971212592483 0.75000000000000 0.77101105837301 204.383 > 31 *32 Tl 0.68708045577909 0.25000000000000 0.56547049296097 204.383 > 32 33 Tl 0.31291954422091 0.75000000000000 0.43452950703903 204.383 > 33 34 Tl 0.18708045577909 0.25000000000000 0.93452950703903 204.383 > 34 35 Tl 0.81291954422091 0.75000000000000 0.06547049296097 204.383 > 35 36 Tl 0.80111322015012 0.75000000000000 0.42093896078359 204.383 > 36 *37 Bi 0.07452114217712 0.75000000000000 0.75494917762372 208.980 > 37 38 Bi 0.92547885782288 0.25000000000000 0.24505082237628 208.980 > 38 39 Bi 0.42547885782288 0.25000000000000 0.25494917762372 208.980 > 39 40 Bi 0.57452114217712 0.75000000000000 0.74505082237628 208.980 > 40 *41 Bi 0.94217951320691 0.25000000000000 0.58770744425730 208.980 > 41 42 Bi 0.05782048679309 0.75000000000000 0.41229255574270 208.980 > 42 43 Bi 0.44217951320691 0.25000000000000 0.91229255574270 208.980 > 43 44 Bi 0.55782048679309 0.75000000000000 0.08770744425730 208.980 > 44 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.700612889999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.237543390000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.017386890000001 Atomic positions (fractional): *1 S 0.92914114857425 0.08333333333333 0.41683485552010 32.065 > 1 2 S 0.92914114857425 0.41666666666667 0.41683485552010 32.065 > 1 3 S 0.92914114857425 0.75000000000000 0.41683485552010 32.065 > 1 4 S 0.07085885142575 0.25000000000000 0.58316514447990 32.065 > 2 5 S 0.07085885142575 0.58333333333333 0.58316514447990 32.065 > 2 6 S 0.07085885142575 0.91666666666667 0.58316514447990 32.065 > 2 7 S 0.42914114857425 0.08333333333333 0.08316514447990 32.065 > 3 8 S 0.42914114857425 0.41666666666667 0.08316514447990 32.065 > 3 9 S 0.42914114857425 0.75000000000000 0.08316514447990 32.065 > 3 10 S 0.57085885142575 0.25000000000000 0.91683485552010 32.065 > 4 11 S 0.57085885142575 0.58333333333333 0.91683485552010 32.065 > 4 12 S 0.57085885142575 0.91666666666667 0.91683485552010 32.065 > 4 *13 S 0.05747969919193 0.25000000000000 0.91152127608665 32.065 > 5 14 S 0.05747969919193 0.58333333333333 0.91152127608665 32.065 > 5 15 S 0.05747969919193 0.91666666666667 0.91152127608665 32.065 > 5 16 S 0.44252030080807 0.08333333333333 0.41152127608665 32.065 > 6 17 S 0.44252030080807 0.41666666666667 0.41152127608665 32.065 > 6 18 S 0.44252030080807 0.75000000000000 0.41152127608665 32.065 > 6 19 S 0.55747969919193 0.25000000000000 0.58847872391335 32.065 > 7 20 S 0.55747969919193 0.58333333333333 0.58847872391335 32.065 > 7 21 S 0.55747969919193 0.91666666666667 0.58847872391335 32.065 > 7 *22 S 0.68656499066937 0.08333333333333 0.73520032991250 32.065 > 8 23 S 0.68656499066937 0.41666666666667 0.73520032991250 32.065 > 8 24 S 0.68656499066937 0.75000000000000 0.73520032991250 32.065 > 8 25 S 0.31343500933063 0.25000000000000 0.26479967008750 32.065 > 9 26 S 0.31343500933063 0.58333333333333 0.26479967008750 32.065 > 9 27 S 0.31343500933063 0.91666666666667 0.26479967008750 32.065 > 9 28 S 0.18656499066937 0.08333333333333 0.76479967008750 32.065 > 10 29 S 0.18656499066937 0.41666666666667 0.76479967008750 32.065 > 10 30 S 0.18656499066937 0.75000000000000 0.76479967008750 32.065 > 10 31 S 0.81343500933063 0.25000000000000 0.23520032991250 32.065 > 11 32 S 0.81343500933063 0.58333333333333 0.23520032991250 32.065 > 11 33 S 0.81343500933063 0.91666666666667 0.23520032991250 32.065 > 11 *34 S 0.95425796847269 0.08333333333333 0.74572041048277 32.065 > 12 35 S 0.95425796847269 0.41666666666667 0.74572041048277 32.065 > 12 36 S 0.95425796847269 0.75000000000000 0.74572041048277 32.065 > 12 37 S 0.04574203152731 0.25000000000000 0.25427958951723 32.065 > 13 38 S 0.04574203152731 0.58333333333333 0.25427958951723 32.065 > 13 39 S 0.04574203152731 0.91666666666667 0.25427958951723 32.065 > 13 40 S 0.45425796847269 0.08333333333333 0.75427958951723 32.065 > 14 41 S 0.45425796847269 0.41666666666667 0.75427958951723 32.065 > 14 42 S 0.45425796847269 0.75000000000000 0.75427958951723 32.065 > 14 43 S 0.54574203152731 0.25000000000000 0.24572041048277 32.065 > 15 44 S 0.54574203152731 0.58333333333333 0.24572041048277 32.065 > 15 45 S 0.54574203152731 0.91666666666667 0.24572041048277 32.065 > 15 *46 S 0.83392082851444 0.25000000000000 0.59976178955931 32.065 > 16 47 S 0.83392082851444 0.58333333333333 0.59976178955931 32.065 > 16 48 S 0.83392082851444 0.91666666666667 0.59976178955931 32.065 > 16 49 S 0.16607917148556 0.08333333333333 0.40023821044069 32.065 > 17 50 S 0.16607917148556 0.41666666666667 0.40023821044069 32.065 > 17 51 S 0.16607917148556 0.75000000000000 0.40023821044069 32.065 > 17 52 S 0.94252030080807 0.08333333333333 0.08847872391335 32.065 > 18 53 S 0.94252030080807 0.41666666666667 0.08847872391335 32.065 > 18 54 S 0.94252030080807 0.75000000000000 0.08847872391335 32.065 > 18 55 S 0.66607917148556 0.08333333333333 0.09976178955931 32.065 > 19 56 S 0.66607917148556 0.41666666666667 0.09976178955931 32.065 > 19 57 S 0.66607917148556 0.75000000000000 0.09976178955931 32.065 > 19 58 S 0.33392082851444 0.25000000000000 0.90023821044069 32.065 > 20 59 S 0.33392082851444 0.58333333333333 0.90023821044069 32.065 > 20 60 S 0.33392082851444 0.91666666666667 0.90023821044069 32.065 > 20 *61 Tl 0.69888677984988 0.08333333333333 0.92093896078359 204.383 > 21 62 Tl 0.69888677984988 0.41666666666667 0.92093896078359 204.383 > 21 63 Tl 0.69888677984988 0.75000000000000 0.92093896078359 204.383 > 21 64 Tl 0.19888677984988 0.08333333333333 0.57906103921641 204.383 > 22 65 Tl 0.19888677984988 0.41666666666667 0.57906103921641 204.383 > 22 66 Tl 0.19888677984988 0.75000000000000 0.57906103921641 204.383 > 22 67 Tl 0.30111322015012 0.25000000000000 0.07906103921641 204.383 > 23 68 Tl 0.30111322015012 0.58333333333333 0.07906103921641 204.383 > 23 69 Tl 0.30111322015012 0.91666666666667 0.07906103921641 204.383 > 23 *70 Tl 0.93278646681900 0.08333333333333 0.91745907301857 204.383 > 24 71 Tl 0.93278646681900 0.41666666666667 0.91745907301857 204.383 > 24 72 Tl 0.93278646681900 0.75000000000000 0.91745907301857 204.383 > 24 73 Tl 0.06721353318100 0.25000000000000 0.08254092698143 204.383 > 25 74 Tl 0.06721353318100 0.58333333333333 0.08254092698143 204.383 > 25 75 Tl 0.06721353318100 0.91666666666667 0.08254092698143 204.383 > 25 76 Tl 0.43278646681900 0.08333333333333 0.58254092698143 204.383 > 26 77 Tl 0.43278646681900 0.41666666666667 0.58254092698143 204.383 > 26 78 Tl 0.43278646681900 0.75000000000000 0.58254092698143 204.383 > 26 79 Tl 0.56721353318100 0.25000000000000 0.41745907301857 204.383 > 27 80 Tl 0.56721353318100 0.58333333333333 0.41745907301857 204.383 > 27 81 Tl 0.56721353318100 0.91666666666667 0.41745907301857 204.383 > 27 *82 Tl 0.68028787407517 0.08333333333333 0.27101105837301 204.383 > 28 83 Tl 0.68028787407517 0.41666666666667 0.27101105837301 204.383 > 28 84 Tl 0.68028787407517 0.75000000000000 0.27101105837301 204.383 > 28 85 Tl 0.31971212592483 0.25000000000000 0.72898894162699 204.383 > 29 86 Tl 0.31971212592483 0.58333333333333 0.72898894162699 204.383 > 29 87 Tl 0.31971212592483 0.91666666666667 0.72898894162699 204.383 > 29 88 Tl 0.18028787407517 0.08333333333333 0.22898894162699 204.383 > 30 89 Tl 0.18028787407517 0.41666666666667 0.22898894162699 204.383 > 30 90 Tl 0.18028787407517 0.75000000000000 0.22898894162699 204.383 > 30 91 Tl 0.81971212592483 0.25000000000000 0.77101105837301 204.383 > 31 92 Tl 0.81971212592483 0.58333333333333 0.77101105837301 204.383 > 31 93 Tl 0.81971212592483 0.91666666666667 0.77101105837301 204.383 > 31 *94 Tl 0.68708045577909 0.08333333333333 0.56547049296097 204.383 > 32 95 Tl 0.68708045577909 0.41666666666667 0.56547049296097 204.383 > 32 96 Tl 0.68708045577909 0.75000000000000 0.56547049296097 204.383 > 32 97 Tl 0.31291954422091 0.25000000000000 0.43452950703903 204.383 > 33 98 Tl 0.31291954422091 0.58333333333333 0.43452950703903 204.383 > 33 99 Tl 0.31291954422091 0.91666666666667 0.43452950703903 204.383 > 33 100 Tl 0.18708045577909 0.08333333333333 0.93452950703903 204.383 > 34 101 Tl 0.18708045577909 0.41666666666667 0.93452950703903 204.383 > 34 102 Tl 0.18708045577909 0.75000000000000 0.93452950703903 204.383 > 34 103 Tl 0.81291954422091 0.25000000000000 0.06547049296097 204.383 > 35 104 Tl 0.81291954422091 0.58333333333333 0.06547049296097 204.383 > 35 105 Tl 0.81291954422091 0.91666666666667 0.06547049296097 204.383 > 35 106 Tl 0.80111322015012 0.25000000000000 0.42093896078359 204.383 > 36 107 Tl 0.80111322015012 0.58333333333333 0.42093896078359 204.383 > 36 108 Tl 0.80111322015012 0.91666666666667 0.42093896078359 204.383 > 36 *109 Bi 0.07452114217712 0.25000000000000 0.75494917762372 208.980 > 37 110 Bi 0.07452114217712 0.58333333333333 0.75494917762372 208.980 > 37 111 Bi 0.07452114217712 0.91666666666667 0.75494917762372 208.980 > 37 112 Bi 0.92547885782288 0.08333333333333 0.24505082237628 208.980 > 38 113 Bi 0.92547885782288 0.41666666666667 0.24505082237628 208.980 > 38 114 Bi 0.92547885782288 0.75000000000000 0.24505082237628 208.980 > 38 115 Bi 0.42547885782288 0.08333333333333 0.25494917762372 208.980 > 39 116 Bi 0.42547885782288 0.41666666666667 0.25494917762372 208.980 > 39 117 Bi 0.42547885782288 0.75000000000000 0.25494917762372 208.980 > 39 118 Bi 0.57452114217712 0.25000000000000 0.74505082237628 208.980 > 40 119 Bi 0.57452114217712 0.58333333333333 0.74505082237628 208.980 > 40 120 Bi 0.57452114217712 0.91666666666667 0.74505082237628 208.980 > 40 *121 Bi 0.94217951320691 0.08333333333333 0.58770744425730 208.980 > 41 122 Bi 0.94217951320691 0.41666666666667 0.58770744425730 208.980 > 41 123 Bi 0.94217951320691 0.75000000000000 0.58770744425730 208.980 > 41 124 Bi 0.05782048679309 0.25000000000000 0.41229255574270 208.980 > 42 125 Bi 0.05782048679309 0.58333333333333 0.41229255574270 208.980 > 42 126 Bi 0.05782048679309 0.91666666666667 0.41229255574270 208.980 > 42 127 Bi 0.44217951320691 0.08333333333333 0.91229255574270 208.980 > 43 128 Bi 0.44217951320691 0.41666666666667 0.91229255574270 208.980 > 43 129 Bi 0.44217951320691 0.75000000000000 0.91229255574270 208.980 > 43 130 Bi 0.55782048679309 0.25000000000000 0.08770744425730 208.980 > 44 131 Bi 0.55782048679309 0.58333333333333 0.08770744425730 208.980 > 44 132 Bi 0.55782048679309 0.91666666666667 0.08770744425730 208.980 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 17.3945165 0.0000000 0.0000000 0.0000000 15.2144479 0.0000000 0.0000000 0.0000000 8.8859118 -------------------------- Born effective charges -------------------------- 1 S -3.3537772 0.0000000 -0.2624556 0.0000000 -4.0381224 0.0000000 0.3110064 0.0000000 -2.9025561 2 S -3.3537772 0.0000000 -0.2624556 0.0000000 -4.0381224 0.0000000 0.3110064 0.0000000 -2.9025561 3 S -3.3537772 0.0000000 0.2624556 0.0000000 -4.0381224 0.0000000 -0.3110064 0.0000000 -2.9025561 4 S -3.3537772 0.0000000 0.2624556 0.0000000 -4.0381224 0.0000000 -0.3110064 0.0000000 -2.9025561 5 S -3.5242985 0.0000000 -0.1316630 0.0000000 -3.3170613 0.0000000 0.4326325 0.0000000 -3.3441160 6 S -3.5242985 0.0000000 0.1316630 0.0000000 -3.3170613 0.0000000 -0.4326325 0.0000000 -3.3441160 7 S -3.5242985 0.0000000 0.1316630 0.0000000 -3.3170613 0.0000000 -0.4326325 0.0000000 -3.3441160 8 S -3.7429256 0.0000000 0.0154344 0.0000000 -5.2962012 0.0000000 0.1880294 0.0000000 -3.8910514 9 S -3.7429256 0.0000000 0.0154344 0.0000000 -5.2962012 0.0000000 0.1880294 0.0000000 -3.8910514 10 S -3.7429256 0.0000000 -0.0154344 0.0000000 -5.2962012 0.0000000 -0.1880294 0.0000000 -3.8910514 11 S -3.7429256 0.0000000 -0.0154344 0.0000000 -5.2962012 0.0000000 -0.1880294 0.0000000 -3.8910514 12 S -3.7754983 0.0000000 -0.0193316 0.0000000 -4.6395627 0.0000000 -0.6791488 0.0000000 -3.0909138 13 S -3.7754983 0.0000000 -0.0193316 0.0000000 -4.6395627 0.0000000 -0.6791488 0.0000000 -3.0909138 14 S -3.7754983 0.0000000 0.0193316 0.0000000 -4.6395627 0.0000000 0.6791488 0.0000000 -3.0909138 15 S -3.7754983 0.0000000 0.0193316 0.0000000 -4.6395627 0.0000000 0.6791488 0.0000000 -3.0909138 16 S -2.7017271 0.0000000 0.0171102 0.0000000 -4.5127550 0.0000000 -0.0735071 0.0000000 -3.6660323 17 S -2.7017271 0.0000000 0.0171102 0.0000000 -4.5127550 0.0000000 -0.0735071 0.0000000 -3.6660323 18 S -3.5242985 0.0000000 -0.1316630 0.0000000 -3.3170613 0.0000000 0.4326325 0.0000000 -3.3441160 19 S -2.7017271 0.0000000 -0.0171102 0.0000000 -4.5127550 0.0000000 0.0735071 0.0000000 -3.6660323 20 S -2.7017271 0.0000000 -0.0171102 0.0000000 -4.5127550 0.0000000 0.0735071 0.0000000 -3.6660323 21 Tl 2.2469114 0.0000000 -0.1128000 0.0000000 1.8087981 0.0000000 -0.0287893 0.0000000 1.9259389 22 Tl 2.2469114 0.0000000 0.1128000 0.0000000 1.8087981 0.0000000 0.0287893 0.0000000 1.9259389 23 Tl 2.2469114 0.0000000 -0.1128000 0.0000000 1.8087981 0.0000000 -0.0287893 0.0000000 1.9259389 24 Tl 1.9560490 0.0000000 -0.5210243 0.0000000 1.9430725 0.0000000 -0.4287868 0.0000000 2.7917811 25 Tl 1.9560490 0.0000000 -0.5210243 0.0000000 1.9430725 0.0000000 -0.4287868 0.0000000 2.7917811 26 Tl 1.9560490 0.0000000 0.5210243 0.0000000 1.9430725 0.0000000 0.4287868 0.0000000 2.7917811 27 Tl 1.9560490 0.0000000 0.5210243 0.0000000 1.9430725 0.0000000 0.4287868 0.0000000 2.7917811 28 Tl 2.9345680 0.0000000 0.2581183 0.0000000 2.3961797 0.0000000 0.0564005 0.0000000 1.1326474 29 Tl 2.9345680 0.0000000 0.2581183 0.0000000 2.3961797 0.0000000 0.0564005 0.0000000 1.1326474 30 Tl 2.9345680 0.0000000 -0.2581183 0.0000000 2.3961797 0.0000000 -0.0564005 0.0000000 1.1326474 31 Tl 2.9345680 0.0000000 -0.2581183 0.0000000 2.3961797 0.0000000 -0.0564005 0.0000000 1.1326474 32 Tl 2.8001359 0.0000000 -0.3848824 0.0000000 2.0007398 0.0000000 -0.1566002 0.0000000 1.3286410 33 Tl 2.8001359 0.0000000 -0.3848824 0.0000000 2.0007398 0.0000000 -0.1566002 0.0000000 1.3286410 34 Tl 2.8001359 0.0000000 0.3848824 0.0000000 2.0007398 0.0000000 0.1566002 0.0000000 1.3286410 35 Tl 2.8001359 0.0000000 0.3848824 0.0000000 2.0007398 0.0000000 0.1566002 0.0000000 1.3286410 36 Tl 2.2469114 0.0000000 0.1128000 0.0000000 1.8087981 0.0000000 0.0287893 0.0000000 1.9259389 37 Bi 3.8668007 0.0000000 0.9689582 0.0000000 7.1701768 0.0000000 0.4119811 0.0000000 4.7366550 38 Bi 3.8668007 0.0000000 0.9689582 0.0000000 7.1701768 0.0000000 0.4119811 0.0000000 4.7366550 39 Bi 3.8668007 0.0000000 -0.9689582 0.0000000 7.1701768 0.0000000 -0.4119811 0.0000000 4.7366550 40 Bi 3.8668007 0.0000000 -0.9689582 0.0000000 7.1701768 0.0000000 -0.4119811 0.0000000 4.7366550 41 Bi 3.2937617 0.0000000 0.2571731 0.0000000 6.4847355 0.0000000 0.1667263 0.0000000 4.9790061 42 Bi 3.2937617 0.0000000 0.2571731 0.0000000 6.4847355 0.0000000 0.1667263 0.0000000 4.9790061 43 Bi 3.2937617 0.0000000 -0.2571731 0.0000000 6.4847355 0.0000000 -0.1667263 0.0000000 4.9790061 44 Bi 3.2937617 0.0000000 -0.2571731 0.0000000 6.4847355 0.0000000 -0.1667263 0.0000000 4.9790061 ---------------------------------------------------------------------------- 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: 396/396 Permutation basis: 26466/26466 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3520 Number of blocks in projector: 3520 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: 968 Use submatrix version of eigh solver. (1) Block: 500 / 968 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 968 / 968 (1) 447 eigenvectors found. (1) Complementary block size: 43 (1) Compute compressed projector. (1) Use standard solver. (1) 21 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 528 Use submatrix version of eigh solver. (1) Block: 528 / 528 (2) Block: 250 / 528 (2) 239 eigenvectors found. (2) Block: 528 / 528 (2) 267 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 517 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 528 Use submatrix version of eigh solver. (1) Block: 528 / 528 (2) Block: 250 / 528 (2) 239 eigenvectors found. (2) Block: 528 / 528 (2) 267 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 517 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 528 Use submatrix version of eigh solver. (1) Block: 528 / 528 (2) Block: 250 / 528 (2) 239 eigenvectors found. (2) Block: 528 / 528 (2) 267 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 517 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 484 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 484 Use standard eigh solver. Tree of FC basis block matrices: - (3520, 3465), data: False |-- (484, 484), data: True |-- (484, 484), data: True |-- (528, 517), data: False |-- (528, 517), data: False |-- (528, 11), data: (528, 22) @ (22, 11) |-- (278, 267), data: True |-- (250, 239), data: True |-- (528, 517), data: False |-- (528, 517), data: False |-- (528, 11), data: (528, 22) @ (22, 11) |-- (278, 267), data: True |-- (250, 239), data: True |-- (528, 517), data: False |-- (528, 517), data: False |-- (528, 11), data: (528, 22) @ (22, 11) |-- (278, 267), data: True |-- (250, 239), data: True |-- (968, 946), data: False |-- (968, 21), data: (968, 43) @ (43, 21) |-- (468, 447), data: True |-- (500, 478), data: False |-- (500, 22), data: (500, 44) @ (44, 22) |-- (250, 228), data: True |-- (250, 228), data: True ----- Solver_atoms: 1 -- 132 / 132 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 720 - Time: 1.026 Solver_block: 200 / 720 - Time: 0.944 Solver_block: 300 / 720 - Time: 0.932 Solver_block: 400 / 720 - Time: 0.941 Solver_block: 500 / 720 - Time: 0.937 Solver_block: 600 / 720 - Time: 0.943 Solver_block: 700 / 720 - Time: 0.944 Solver_block: 720 / 720 - Time: 0.339 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 7.170 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 396/396 Permutation basis: 26466/26466 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3520 Number of blocks in projector: 3520 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: 968 Use submatrix version of eigh solver. (1) Block: 500 / 968 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 968 / 968 (1) 447 eigenvectors found. (1) Complementary block size: 43 (1) Compute compressed projector. (1) Use standard solver. (1) 21 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 528 Use submatrix version of eigh solver. (1) Block: 528 / 528 (2) Block: 250 / 528 (2) 239 eigenvectors found. (2) Block: 528 / 528 (2) 267 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 517 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 528 Use submatrix version of eigh solver. (1) Block: 528 / 528 (2) Block: 250 / 528 (2) 239 eigenvectors found. (2) Block: 528 / 528 (2) 267 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 517 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 528 Use submatrix version of eigh solver. (1) Block: 528 / 528 (2) Block: 250 / 528 (2) 239 eigenvectors found. (2) Block: 528 / 528 (2) 267 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 517 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 484 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 484 Use standard eigh solver. Tree of FC basis block matrices: - (3520, 3465), data: False |-- (484, 484), data: True |-- (484, 484), data: True |-- (528, 517), data: False |-- (528, 517), data: False |-- (528, 11), data: (528, 22) @ (22, 11) |-- (278, 267), data: True |-- (250, 239), data: True |-- (528, 517), data: False |-- (528, 517), data: False |-- (528, 11), data: (528, 22) @ (22, 11) |-- (278, 267), data: True |-- (250, 239), data: True |-- (528, 517), data: False |-- (528, 517), data: False |-- (528, 11), data: (528, 22) @ (22, 11) |-- (278, 267), data: True |-- (250, 239), data: True |-- (968, 946), data: False |-- (968, 21), data: (968, 43) @ (43, 21) |-- (468, 447), data: True |-- (500, 478), data: False |-- (500, 22), data: (500, 44) @ (44, 22) |-- (250, 228), data: True |-- (250, 228), 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 05:25:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:25:32]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 16.700612889999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.079181130000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.017386890000001 Atomic positions (fractional): 1 S 0.92914114857425 0.25000000000000 0.41683485552010 32.065 2 S 0.07085885142575 0.75000000000000 0.58316514447990 32.065 3 S 0.42914114857425 0.25000000000000 0.08316514447990 32.065 4 S 0.57085885142575 0.75000000000000 0.91683485552010 32.065 5 S 0.05747969919193 0.75000000000000 0.91152127608665 32.065 6 S 0.44252030080807 0.25000000000000 0.41152127608665 32.065 7 S 0.55747969919193 0.75000000000000 0.58847872391335 32.065 8 S 0.68656499066937 0.25000000000000 0.73520032991250 32.065 9 S 0.31343500933063 0.75000000000000 0.26479967008750 32.065 10 S 0.18656499066937 0.25000000000000 0.76479967008750 32.065 11 S 0.81343500933063 0.75000000000000 0.23520032991250 32.065 12 S 0.95425796847269 0.25000000000000 0.74572041048277 32.065 13 S 0.04574203152731 0.75000000000000 0.25427958951723 32.065 14 S 0.45425796847269 0.25000000000000 0.75427958951723 32.065 15 S 0.54574203152731 0.75000000000000 0.24572041048277 32.065 16 S 0.83392082851444 0.75000000000000 0.59976178955931 32.065 17 S 0.16607917148556 0.25000000000000 0.40023821044069 32.065 18 S 0.94252030080807 0.25000000000000 0.08847872391335 32.065 19 S 0.66607917148556 0.25000000000000 0.09976178955931 32.065 20 S 0.33392082851444 0.75000000000000 0.90023821044069 32.065 21 Tl 0.69888677984988 0.25000000000000 0.92093896078359 204.383 22 Tl 0.19888677984988 0.25000000000000 0.57906103921641 204.383 23 Tl 0.30111322015012 0.75000000000000 0.07906103921641 204.383 24 Tl 0.93278646681900 0.25000000000000 0.91745907301857 204.383 25 Tl 0.06721353318100 0.75000000000000 0.08254092698143 204.383 26 Tl 0.43278646681900 0.25000000000000 0.58254092698143 204.383 27 Tl 0.56721353318100 0.75000000000000 0.41745907301857 204.383 28 Tl 0.68028787407517 0.25000000000000 0.27101105837301 204.383 29 Tl 0.31971212592483 0.75000000000000 0.72898894162699 204.383 30 Tl 0.18028787407517 0.25000000000000 0.22898894162699 204.383 31 Tl 0.81971212592483 0.75000000000000 0.77101105837301 204.383 32 Tl 0.68708045577909 0.25000000000000 0.56547049296097 204.383 33 Tl 0.31291954422091 0.75000000000000 0.43452950703903 204.383 34 Tl 0.18708045577909 0.25000000000000 0.93452950703903 204.383 35 Tl 0.81291954422091 0.75000000000000 0.06547049296097 204.383 36 Tl 0.80111322015012 0.75000000000000 0.42093896078359 204.383 37 Bi 0.07452114217712 0.75000000000000 0.75494917762372 208.980 38 Bi 0.92547885782288 0.25000000000000 0.24505082237628 208.980 39 Bi 0.42547885782288 0.25000000000000 0.25494917762372 208.980 40 Bi 0.57452114217712 0.75000000000000 0.74505082237628 208.980 41 Bi 0.94217951320691 0.25000000000000 0.58770744425730 208.980 42 Bi 0.05782048679309 0.75000000000000 0.41229255574270 208.980 43 Bi 0.44217951320691 0.25000000000000 0.91229255574270 208.980 44 Bi 0.55782048679309 0.75000000000000 0.08770744425730 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.700612889999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.237543390000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.017386890000001 Atomic positions (fractional): 1 S 0.92914114857425 0.08333333333333 0.41683485552010 32.065 > 1 2 S 0.92914114857425 0.41666666666667 0.41683485552010 32.065 > 1 3 S 0.92914114857425 0.75000000000000 0.41683485552010 32.065 > 1 4 S 0.07085885142575 0.25000000000000 0.58316514447990 32.065 > 4 5 S 0.07085885142575 0.58333333333333 0.58316514447990 32.065 > 4 6 S 0.07085885142575 0.91666666666667 0.58316514447990 32.065 > 4 7 S 0.42914114857425 0.08333333333333 0.08316514447990 32.065 > 7 8 S 0.42914114857425 0.41666666666667 0.08316514447990 32.065 > 7 9 S 0.42914114857425 0.75000000000000 0.08316514447990 32.065 > 7 10 S 0.57085885142575 0.25000000000000 0.91683485552010 32.065 > 10 11 S 0.57085885142575 0.58333333333333 0.91683485552010 32.065 > 10 12 S 0.57085885142575 0.91666666666667 0.91683485552010 32.065 > 10 13 S 0.05747969919193 0.25000000000000 0.91152127608665 32.065 > 13 14 S 0.05747969919193 0.58333333333333 0.91152127608665 32.065 > 13 15 S 0.05747969919193 0.91666666666667 0.91152127608665 32.065 > 13 16 S 0.44252030080807 0.08333333333333 0.41152127608665 32.065 > 16 17 S 0.44252030080807 0.41666666666667 0.41152127608665 32.065 > 16 18 S 0.44252030080807 0.75000000000000 0.41152127608665 32.065 > 16 19 S 0.55747969919193 0.25000000000000 0.58847872391335 32.065 > 19 20 S 0.55747969919193 0.58333333333333 0.58847872391335 32.065 > 19 21 S 0.55747969919193 0.91666666666667 0.58847872391335 32.065 > 19 22 S 0.68656499066937 0.08333333333333 0.73520032991250 32.065 > 22 23 S 0.68656499066937 0.41666666666667 0.73520032991250 32.065 > 22 24 S 0.68656499066937 0.75000000000000 0.73520032991250 32.065 > 22 25 S 0.31343500933063 0.25000000000000 0.26479967008750 32.065 > 25 26 S 0.31343500933063 0.58333333333333 0.26479967008750 32.065 > 25 27 S 0.31343500933063 0.91666666666667 0.26479967008750 32.065 > 25 28 S 0.18656499066937 0.08333333333333 0.76479967008750 32.065 > 28 29 S 0.18656499066937 0.41666666666667 0.76479967008750 32.065 > 28 30 S 0.18656499066937 0.75000000000000 0.76479967008750 32.065 > 28 31 S 0.81343500933063 0.25000000000000 0.23520032991250 32.065 > 31 32 S 0.81343500933063 0.58333333333333 0.23520032991250 32.065 > 31 33 S 0.81343500933063 0.91666666666667 0.23520032991250 32.065 > 31 34 S 0.95425796847269 0.08333333333333 0.74572041048277 32.065 > 34 35 S 0.95425796847269 0.41666666666667 0.74572041048277 32.065 > 34 36 S 0.95425796847269 0.75000000000000 0.74572041048277 32.065 > 34 37 S 0.04574203152731 0.25000000000000 0.25427958951723 32.065 > 37 38 S 0.04574203152731 0.58333333333333 0.25427958951723 32.065 > 37 39 S 0.04574203152731 0.91666666666667 0.25427958951723 32.065 > 37 40 S 0.45425796847269 0.08333333333333 0.75427958951723 32.065 > 40 41 S 0.45425796847269 0.41666666666667 0.75427958951723 32.065 > 40 42 S 0.45425796847269 0.75000000000000 0.75427958951723 32.065 > 40 43 S 0.54574203152731 0.25000000000000 0.24572041048277 32.065 > 43 44 S 0.54574203152731 0.58333333333333 0.24572041048277 32.065 > 43 45 S 0.54574203152731 0.91666666666667 0.24572041048277 32.065 > 43 46 S 0.83392082851444 0.25000000000000 0.59976178955931 32.065 > 46 47 S 0.83392082851444 0.58333333333333 0.59976178955931 32.065 > 46 48 S 0.83392082851444 0.91666666666667 0.59976178955931 32.065 > 46 49 S 0.16607917148556 0.08333333333333 0.40023821044069 32.065 > 49 50 S 0.16607917148556 0.41666666666667 0.40023821044069 32.065 > 49 51 S 0.16607917148556 0.75000000000000 0.40023821044069 32.065 > 49 52 S 0.94252030080807 0.08333333333333 0.08847872391335 32.065 > 52 53 S 0.94252030080807 0.41666666666667 0.08847872391335 32.065 > 52 54 S 0.94252030080807 0.75000000000000 0.08847872391335 32.065 > 52 55 S 0.66607917148556 0.08333333333333 0.09976178955931 32.065 > 55 56 S 0.66607917148556 0.41666666666667 0.09976178955931 32.065 > 55 57 S 0.66607917148556 0.75000000000000 0.09976178955931 32.065 > 55 58 S 0.33392082851444 0.25000000000000 0.90023821044069 32.065 > 58 59 S 0.33392082851444 0.58333333333333 0.90023821044069 32.065 > 58 60 S 0.33392082851444 0.91666666666667 0.90023821044069 32.065 > 58 61 Tl 0.69888677984988 0.08333333333333 0.92093896078359 204.383 > 61 62 Tl 0.69888677984988 0.41666666666667 0.92093896078359 204.383 > 61 63 Tl 0.69888677984988 0.75000000000000 0.92093896078359 204.383 > 61 64 Tl 0.19888677984988 0.08333333333333 0.57906103921641 204.383 > 64 65 Tl 0.19888677984988 0.41666666666667 0.57906103921641 204.383 > 64 66 Tl 0.19888677984988 0.75000000000000 0.57906103921641 204.383 > 64 67 Tl 0.30111322015012 0.25000000000000 0.07906103921641 204.383 > 67 68 Tl 0.30111322015012 0.58333333333333 0.07906103921641 204.383 > 67 69 Tl 0.30111322015012 0.91666666666667 0.07906103921641 204.383 > 67 70 Tl 0.93278646681900 0.08333333333333 0.91745907301857 204.383 > 70 71 Tl 0.93278646681900 0.41666666666667 0.91745907301857 204.383 > 70 72 Tl 0.93278646681900 0.75000000000000 0.91745907301857 204.383 > 70 73 Tl 0.06721353318100 0.25000000000000 0.08254092698143 204.383 > 73 74 Tl 0.06721353318100 0.58333333333333 0.08254092698143 204.383 > 73 75 Tl 0.06721353318100 0.91666666666667 0.08254092698143 204.383 > 73 76 Tl 0.43278646681900 0.08333333333333 0.58254092698143 204.383 > 76 77 Tl 0.43278646681900 0.41666666666667 0.58254092698143 204.383 > 76 78 Tl 0.43278646681900 0.75000000000000 0.58254092698143 204.383 > 76 79 Tl 0.56721353318100 0.25000000000000 0.41745907301857 204.383 > 79 80 Tl 0.56721353318100 0.58333333333333 0.41745907301857 204.383 > 79 81 Tl 0.56721353318100 0.91666666666667 0.41745907301857 204.383 > 79 82 Tl 0.68028787407517 0.08333333333333 0.27101105837301 204.383 > 82 83 Tl 0.68028787407517 0.41666666666667 0.27101105837301 204.383 > 82 84 Tl 0.68028787407517 0.75000000000000 0.27101105837301 204.383 > 82 85 Tl 0.31971212592483 0.25000000000000 0.72898894162699 204.383 > 85 86 Tl 0.31971212592483 0.58333333333333 0.72898894162699 204.383 > 85 87 Tl 0.31971212592483 0.91666666666667 0.72898894162699 204.383 > 85 88 Tl 0.18028787407517 0.08333333333333 0.22898894162699 204.383 > 88 89 Tl 0.18028787407517 0.41666666666667 0.22898894162699 204.383 > 88 90 Tl 0.18028787407517 0.75000000000000 0.22898894162699 204.383 > 88 91 Tl 0.81971212592483 0.25000000000000 0.77101105837301 204.383 > 91 92 Tl 0.81971212592483 0.58333333333333 0.77101105837301 204.383 > 91 93 Tl 0.81971212592483 0.91666666666667 0.77101105837301 204.383 > 91 94 Tl 0.68708045577909 0.08333333333333 0.56547049296097 204.383 > 94 95 Tl 0.68708045577909 0.41666666666667 0.56547049296097 204.383 > 94 96 Tl 0.68708045577909 0.75000000000000 0.56547049296097 204.383 > 94 97 Tl 0.31291954422091 0.25000000000000 0.43452950703903 204.383 > 97 98 Tl 0.31291954422091 0.58333333333333 0.43452950703903 204.383 > 97 99 Tl 0.31291954422091 0.91666666666667 0.43452950703903 204.383 > 97 100 Tl 0.18708045577909 0.08333333333333 0.93452950703903 204.383 > 100 101 Tl 0.18708045577909 0.41666666666667 0.93452950703903 204.383 > 100 102 Tl 0.18708045577909 0.75000000000000 0.93452950703903 204.383 > 100 103 Tl 0.81291954422091 0.25000000000000 0.06547049296097 204.383 > 103 104 Tl 0.81291954422091 0.58333333333333 0.06547049296097 204.383 > 103 105 Tl 0.81291954422091 0.91666666666667 0.06547049296097 204.383 > 103 106 Tl 0.80111322015012 0.25000000000000 0.42093896078359 204.383 > 106 107 Tl 0.80111322015012 0.58333333333333 0.42093896078359 204.383 > 106 108 Tl 0.80111322015012 0.91666666666667 0.42093896078359 204.383 > 106 109 Bi 0.07452114217712 0.25000000000000 0.75494917762372 208.980 > 109 110 Bi 0.07452114217712 0.58333333333333 0.75494917762372 208.980 > 109 111 Bi 0.07452114217712 0.91666666666667 0.75494917762372 208.980 > 109 112 Bi 0.92547885782288 0.08333333333333 0.24505082237628 208.980 > 112 113 Bi 0.92547885782288 0.41666666666667 0.24505082237628 208.980 > 112 114 Bi 0.92547885782288 0.75000000000000 0.24505082237628 208.980 > 112 115 Bi 0.42547885782288 0.08333333333333 0.25494917762372 208.980 > 115 116 Bi 0.42547885782288 0.41666666666667 0.25494917762372 208.980 > 115 117 Bi 0.42547885782288 0.75000000000000 0.25494917762372 208.980 > 115 118 Bi 0.57452114217712 0.25000000000000 0.74505082237628 208.980 > 118 119 Bi 0.57452114217712 0.58333333333333 0.74505082237628 208.980 > 118 120 Bi 0.57452114217712 0.91666666666667 0.74505082237628 208.980 > 118 121 Bi 0.94217951320691 0.08333333333333 0.58770744425730 208.980 > 121 122 Bi 0.94217951320691 0.41666666666667 0.58770744425730 208.980 > 121 123 Bi 0.94217951320691 0.75000000000000 0.58770744425730 208.980 > 121 124 Bi 0.05782048679309 0.25000000000000 0.41229255574270 208.980 > 124 125 Bi 0.05782048679309 0.58333333333333 0.41229255574270 208.980 > 124 126 Bi 0.05782048679309 0.91666666666667 0.41229255574270 208.980 > 124 127 Bi 0.44217951320691 0.08333333333333 0.91229255574270 208.980 > 127 128 Bi 0.44217951320691 0.41666666666667 0.91229255574270 208.980 > 127 129 Bi 0.44217951320691 0.75000000000000 0.91229255574270 208.980 > 127 130 Bi 0.55782048679309 0.25000000000000 0.08770744425730 208.980 > 130 131 Bi 0.55782048679309 0.58333333333333 0.08770744425730 208.980 > 130 132 Bi 0.55782048679309 0.91666666666667 0.08770744425730 208.980 > 130 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 17.3945165 0.0000000 0.0000000 0.0000000 15.2144479 0.0000000 0.0000000 0.0000000 8.8859118 -------------------------- Born effective charges -------------------------- 1 S -3.3537772 0.0000000 -0.2624556 0.0000000 -4.0381224 0.0000000 0.3110064 0.0000000 -2.9025561 2 S -3.3537772 0.0000000 -0.2624556 0.0000000 -4.0381224 0.0000000 0.3110064 0.0000000 -2.9025561 3 S -3.3537772 0.0000000 0.2624556 0.0000000 -4.0381224 0.0000000 -0.3110064 0.0000000 -2.9025561 4 S -3.3537772 0.0000000 0.2624556 0.0000000 -4.0381224 0.0000000 -0.3110064 0.0000000 -2.9025561 5 S -3.5242985 0.0000000 -0.1316630 0.0000000 -3.3170613 0.0000000 0.4326325 0.0000000 -3.3441160 6 S -3.5242985 0.0000000 0.1316630 0.0000000 -3.3170613 0.0000000 -0.4326325 0.0000000 -3.3441160 7 S -3.5242985 0.0000000 0.1316630 0.0000000 -3.3170613 0.0000000 -0.4326325 0.0000000 -3.3441160 8 S -3.7429256 0.0000000 0.0154344 0.0000000 -5.2962012 0.0000000 0.1880294 0.0000000 -3.8910514 9 S -3.7429256 0.0000000 0.0154344 0.0000000 -5.2962012 0.0000000 0.1880294 0.0000000 -3.8910514 10 S -3.7429256 0.0000000 -0.0154344 0.0000000 -5.2962012 0.0000000 -0.1880294 0.0000000 -3.8910514 11 S -3.7429256 0.0000000 -0.0154344 0.0000000 -5.2962012 0.0000000 -0.1880294 0.0000000 -3.8910514 12 S -3.7754983 0.0000000 -0.0193316 0.0000000 -4.6395627 0.0000000 -0.6791488 0.0000000 -3.0909138 13 S -3.7754983 0.0000000 -0.0193316 0.0000000 -4.6395627 0.0000000 -0.6791488 0.0000000 -3.0909138 14 S -3.7754983 0.0000000 0.0193316 0.0000000 -4.6395627 0.0000000 0.6791488 0.0000000 -3.0909138 15 S -3.7754983 0.0000000 0.0193316 0.0000000 -4.6395627 0.0000000 0.6791488 0.0000000 -3.0909138 16 S -2.7017271 0.0000000 0.0171102 0.0000000 -4.5127550 0.0000000 -0.0735071 0.0000000 -3.6660323 17 S -2.7017271 0.0000000 0.0171102 0.0000000 -4.5127550 0.0000000 -0.0735071 0.0000000 -3.6660323 18 S -3.5242985 0.0000000 -0.1316630 0.0000000 -3.3170613 0.0000000 0.4326325 0.0000000 -3.3441160 19 S -2.7017271 0.0000000 -0.0171102 0.0000000 -4.5127550 0.0000000 0.0735071 0.0000000 -3.6660323 20 S -2.7017271 0.0000000 -0.0171102 0.0000000 -4.5127550 0.0000000 0.0735071 0.0000000 -3.6660323 21 Tl 2.2469114 0.0000000 -0.1128000 0.0000000 1.8087981 0.0000000 -0.0287893 0.0000000 1.9259389 22 Tl 2.2469114 0.0000000 0.1128000 0.0000000 1.8087981 0.0000000 0.0287893 0.0000000 1.9259389 23 Tl 2.2469114 0.0000000 -0.1128000 0.0000000 1.8087981 0.0000000 -0.0287893 0.0000000 1.9259389 24 Tl 1.9560490 0.0000000 -0.5210243 0.0000000 1.9430725 0.0000000 -0.4287868 0.0000000 2.7917811 25 Tl 1.9560490 0.0000000 -0.5210243 0.0000000 1.9430725 0.0000000 -0.4287868 0.0000000 2.7917811 26 Tl 1.9560490 0.0000000 0.5210243 0.0000000 1.9430725 0.0000000 0.4287868 0.0000000 2.7917811 27 Tl 1.9560490 0.0000000 0.5210243 0.0000000 1.9430725 0.0000000 0.4287868 0.0000000 2.7917811 28 Tl 2.9345680 0.0000000 0.2581183 0.0000000 2.3961797 0.0000000 0.0564005 0.0000000 1.1326474 29 Tl 2.9345680 0.0000000 0.2581183 0.0000000 2.3961797 0.0000000 0.0564005 0.0000000 1.1326474 30 Tl 2.9345680 0.0000000 -0.2581183 0.0000000 2.3961797 0.0000000 -0.0564005 0.0000000 1.1326474 31 Tl 2.9345680 0.0000000 -0.2581183 0.0000000 2.3961797 0.0000000 -0.0564005 0.0000000 1.1326474 32 Tl 2.8001359 0.0000000 -0.3848824 0.0000000 2.0007398 0.0000000 -0.1566002 0.0000000 1.3286410 33 Tl 2.8001359 0.0000000 -0.3848824 0.0000000 2.0007398 0.0000000 -0.1566002 0.0000000 1.3286410 34 Tl 2.8001359 0.0000000 0.3848824 0.0000000 2.0007398 0.0000000 0.1566002 0.0000000 1.3286410 35 Tl 2.8001359 0.0000000 0.3848824 0.0000000 2.0007398 0.0000000 0.1566002 0.0000000 1.3286410 36 Tl 2.2469114 0.0000000 0.1128000 0.0000000 1.8087981 0.0000000 0.0287893 0.0000000 1.9259389 37 Bi 3.8668007 0.0000000 0.9689582 0.0000000 7.1701768 0.0000000 0.4119811 0.0000000 4.7366550 38 Bi 3.8668007 0.0000000 0.9689582 0.0000000 7.1701768 0.0000000 0.4119811 0.0000000 4.7366550 39 Bi 3.8668007 0.0000000 -0.9689582 0.0000000 7.1701768 0.0000000 -0.4119811 0.0000000 4.7366550 40 Bi 3.8668007 0.0000000 -0.9689582 0.0000000 7.1701768 0.0000000 -0.4119811 0.0000000 4.7366550 41 Bi 3.2937617 0.0000000 0.2571731 0.0000000 6.4847355 0.0000000 0.1667263 0.0000000 4.9790061 42 Bi 3.2937617 0.0000000 0.2571731 0.0000000 6.4847355 0.0000000 0.1667263 0.0000000 4.9790061 43 Bi 3.2937617 0.0000000 -0.2571731 0.0000000 6.4847355 0.0000000 -0.1667263 0.0000000 4.9790061 44 Bi 3.2937617 0.0000000 -0.2571731 0.0000000 6.4847355 0.0000000 -0.1667263 0.0000000 4.9790061 ---------------------------------------------------------------------------- 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[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 22, 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[ 34, 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[ 46, 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] Computing fc3[ 70, 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[ 82, 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[ 94, 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[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 121, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:26:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:26:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 16.700612889999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.079181130000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.017386890000001 Atomic positions (fractional): 1 S 0.92914114857425 0.25000000000000 0.41683485552010 32.065 2 S 0.07085885142575 0.75000000000000 0.58316514447990 32.065 3 S 0.42914114857425 0.25000000000000 0.08316514447990 32.065 4 S 0.57085885142575 0.75000000000000 0.91683485552010 32.065 5 S 0.05747969919193 0.75000000000000 0.91152127608665 32.065 6 S 0.44252030080807 0.25000000000000 0.41152127608665 32.065 7 S 0.55747969919193 0.75000000000000 0.58847872391335 32.065 8 S 0.68656499066937 0.25000000000000 0.73520032991250 32.065 9 S 0.31343500933063 0.75000000000000 0.26479967008750 32.065 10 S 0.18656499066937 0.25000000000000 0.76479967008750 32.065 11 S 0.81343500933063 0.75000000000000 0.23520032991250 32.065 12 S 0.95425796847269 0.25000000000000 0.74572041048277 32.065 13 S 0.04574203152731 0.75000000000000 0.25427958951723 32.065 14 S 0.45425796847269 0.25000000000000 0.75427958951723 32.065 15 S 0.54574203152731 0.75000000000000 0.24572041048277 32.065 16 S 0.83392082851444 0.75000000000000 0.59976178955931 32.065 17 S 0.16607917148556 0.25000000000000 0.40023821044069 32.065 18 S 0.94252030080807 0.25000000000000 0.08847872391335 32.065 19 S 0.66607917148556 0.25000000000000 0.09976178955931 32.065 20 S 0.33392082851444 0.75000000000000 0.90023821044069 32.065 21 Tl 0.69888677984988 0.25000000000000 0.92093896078359 204.383 22 Tl 0.19888677984988 0.25000000000000 0.57906103921641 204.383 23 Tl 0.30111322015012 0.75000000000000 0.07906103921641 204.383 24 Tl 0.93278646681900 0.25000000000000 0.91745907301857 204.383 25 Tl 0.06721353318100 0.75000000000000 0.08254092698143 204.383 26 Tl 0.43278646681900 0.25000000000000 0.58254092698143 204.383 27 Tl 0.56721353318100 0.75000000000000 0.41745907301857 204.383 28 Tl 0.68028787407517 0.25000000000000 0.27101105837301 204.383 29 Tl 0.31971212592483 0.75000000000000 0.72898894162699 204.383 30 Tl 0.18028787407517 0.25000000000000 0.22898894162699 204.383 31 Tl 0.81971212592483 0.75000000000000 0.77101105837301 204.383 32 Tl 0.68708045577909 0.25000000000000 0.56547049296097 204.383 33 Tl 0.31291954422091 0.75000000000000 0.43452950703903 204.383 34 Tl 0.18708045577909 0.25000000000000 0.93452950703903 204.383 35 Tl 0.81291954422091 0.75000000000000 0.06547049296097 204.383 36 Tl 0.80111322015012 0.75000000000000 0.42093896078359 204.383 37 Bi 0.07452114217712 0.75000000000000 0.75494917762372 208.980 38 Bi 0.92547885782288 0.25000000000000 0.24505082237628 208.980 39 Bi 0.42547885782288 0.25000000000000 0.25494917762372 208.980 40 Bi 0.57452114217712 0.75000000000000 0.74505082237628 208.980 41 Bi 0.94217951320691 0.25000000000000 0.58770744425730 208.980 42 Bi 0.05782048679309 0.75000000000000 0.41229255574270 208.980 43 Bi 0.44217951320691 0.25000000000000 0.91229255574270 208.980 44 Bi 0.55782048679309 0.75000000000000 0.08770744425730 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.700612889999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.237543390000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.017386890000001 Atomic positions (fractional): 1 S 0.92914114857425 0.08333333333333 0.41683485552010 32.065 > 1 2 S 0.92914114857425 0.41666666666667 0.41683485552010 32.065 > 1 3 S 0.92914114857425 0.75000000000000 0.41683485552010 32.065 > 1 4 S 0.07085885142575 0.25000000000000 0.58316514447990 32.065 > 4 5 S 0.07085885142575 0.58333333333333 0.58316514447990 32.065 > 4 6 S 0.07085885142575 0.91666666666667 0.58316514447990 32.065 > 4 7 S 0.42914114857425 0.08333333333333 0.08316514447990 32.065 > 7 8 S 0.42914114857425 0.41666666666667 0.08316514447990 32.065 > 7 9 S 0.42914114857425 0.75000000000000 0.08316514447990 32.065 > 7 10 S 0.57085885142575 0.25000000000000 0.91683485552010 32.065 > 10 11 S 0.57085885142575 0.58333333333333 0.91683485552010 32.065 > 10 12 S 0.57085885142575 0.91666666666667 0.91683485552010 32.065 > 10 13 S 0.05747969919193 0.25000000000000 0.91152127608665 32.065 > 13 14 S 0.05747969919193 0.58333333333333 0.91152127608665 32.065 > 13 15 S 0.05747969919193 0.91666666666667 0.91152127608665 32.065 > 13 16 S 0.44252030080807 0.08333333333333 0.41152127608665 32.065 > 16 17 S 0.44252030080807 0.41666666666667 0.41152127608665 32.065 > 16 18 S 0.44252030080807 0.75000000000000 0.41152127608665 32.065 > 16 19 S 0.55747969919193 0.25000000000000 0.58847872391335 32.065 > 19 20 S 0.55747969919193 0.58333333333333 0.58847872391335 32.065 > 19 21 S 0.55747969919193 0.91666666666667 0.58847872391335 32.065 > 19 22 S 0.68656499066937 0.08333333333333 0.73520032991250 32.065 > 22 23 S 0.68656499066937 0.41666666666667 0.73520032991250 32.065 > 22 24 S 0.68656499066937 0.75000000000000 0.73520032991250 32.065 > 22 25 S 0.31343500933063 0.25000000000000 0.26479967008750 32.065 > 25 26 S 0.31343500933063 0.58333333333333 0.26479967008750 32.065 > 25 27 S 0.31343500933063 0.91666666666667 0.26479967008750 32.065 > 25 28 S 0.18656499066937 0.08333333333333 0.76479967008750 32.065 > 28 29 S 0.18656499066937 0.41666666666667 0.76479967008750 32.065 > 28 30 S 0.18656499066937 0.75000000000000 0.76479967008750 32.065 > 28 31 S 0.81343500933063 0.25000000000000 0.23520032991250 32.065 > 31 32 S 0.81343500933063 0.58333333333333 0.23520032991250 32.065 > 31 33 S 0.81343500933063 0.91666666666667 0.23520032991250 32.065 > 31 34 S 0.95425796847269 0.08333333333333 0.74572041048277 32.065 > 34 35 S 0.95425796847269 0.41666666666667 0.74572041048277 32.065 > 34 36 S 0.95425796847269 0.75000000000000 0.74572041048277 32.065 > 34 37 S 0.04574203152731 0.25000000000000 0.25427958951723 32.065 > 37 38 S 0.04574203152731 0.58333333333333 0.25427958951723 32.065 > 37 39 S 0.04574203152731 0.91666666666667 0.25427958951723 32.065 > 37 40 S 0.45425796847269 0.08333333333333 0.75427958951723 32.065 > 40 41 S 0.45425796847269 0.41666666666667 0.75427958951723 32.065 > 40 42 S 0.45425796847269 0.75000000000000 0.75427958951723 32.065 > 40 43 S 0.54574203152731 0.25000000000000 0.24572041048277 32.065 > 43 44 S 0.54574203152731 0.58333333333333 0.24572041048277 32.065 > 43 45 S 0.54574203152731 0.91666666666667 0.24572041048277 32.065 > 43 46 S 0.83392082851444 0.25000000000000 0.59976178955931 32.065 > 46 47 S 0.83392082851444 0.58333333333333 0.59976178955931 32.065 > 46 48 S 0.83392082851444 0.91666666666667 0.59976178955931 32.065 > 46 49 S 0.16607917148556 0.08333333333333 0.40023821044069 32.065 > 49 50 S 0.16607917148556 0.41666666666667 0.40023821044069 32.065 > 49 51 S 0.16607917148556 0.75000000000000 0.40023821044069 32.065 > 49 52 S 0.94252030080807 0.08333333333333 0.08847872391335 32.065 > 52 53 S 0.94252030080807 0.41666666666667 0.08847872391335 32.065 > 52 54 S 0.94252030080807 0.75000000000000 0.08847872391335 32.065 > 52 55 S 0.66607917148556 0.08333333333333 0.09976178955931 32.065 > 55 56 S 0.66607917148556 0.41666666666667 0.09976178955931 32.065 > 55 57 S 0.66607917148556 0.75000000000000 0.09976178955931 32.065 > 55 58 S 0.33392082851444 0.25000000000000 0.90023821044069 32.065 > 58 59 S 0.33392082851444 0.58333333333333 0.90023821044069 32.065 > 58 60 S 0.33392082851444 0.91666666666667 0.90023821044069 32.065 > 58 61 Tl 0.69888677984988 0.08333333333333 0.92093896078359 204.383 > 61 62 Tl 0.69888677984988 0.41666666666667 0.92093896078359 204.383 > 61 63 Tl 0.69888677984988 0.75000000000000 0.92093896078359 204.383 > 61 64 Tl 0.19888677984988 0.08333333333333 0.57906103921641 204.383 > 64 65 Tl 0.19888677984988 0.41666666666667 0.57906103921641 204.383 > 64 66 Tl 0.19888677984988 0.75000000000000 0.57906103921641 204.383 > 64 67 Tl 0.30111322015012 0.25000000000000 0.07906103921641 204.383 > 67 68 Tl 0.30111322015012 0.58333333333333 0.07906103921641 204.383 > 67 69 Tl 0.30111322015012 0.91666666666667 0.07906103921641 204.383 > 67 70 Tl 0.93278646681900 0.08333333333333 0.91745907301857 204.383 > 70 71 Tl 0.93278646681900 0.41666666666667 0.91745907301857 204.383 > 70 72 Tl 0.93278646681900 0.75000000000000 0.91745907301857 204.383 > 70 73 Tl 0.06721353318100 0.25000000000000 0.08254092698143 204.383 > 73 74 Tl 0.06721353318100 0.58333333333333 0.08254092698143 204.383 > 73 75 Tl 0.06721353318100 0.91666666666667 0.08254092698143 204.383 > 73 76 Tl 0.43278646681900 0.08333333333333 0.58254092698143 204.383 > 76 77 Tl 0.43278646681900 0.41666666666667 0.58254092698143 204.383 > 76 78 Tl 0.43278646681900 0.75000000000000 0.58254092698143 204.383 > 76 79 Tl 0.56721353318100 0.25000000000000 0.41745907301857 204.383 > 79 80 Tl 0.56721353318100 0.58333333333333 0.41745907301857 204.383 > 79 81 Tl 0.56721353318100 0.91666666666667 0.41745907301857 204.383 > 79 82 Tl 0.68028787407517 0.08333333333333 0.27101105837301 204.383 > 82 83 Tl 0.68028787407517 0.41666666666667 0.27101105837301 204.383 > 82 84 Tl 0.68028787407517 0.75000000000000 0.27101105837301 204.383 > 82 85 Tl 0.31971212592483 0.25000000000000 0.72898894162699 204.383 > 85 86 Tl 0.31971212592483 0.58333333333333 0.72898894162699 204.383 > 85 87 Tl 0.31971212592483 0.91666666666667 0.72898894162699 204.383 > 85 88 Tl 0.18028787407517 0.08333333333333 0.22898894162699 204.383 > 88 89 Tl 0.18028787407517 0.41666666666667 0.22898894162699 204.383 > 88 90 Tl 0.18028787407517 0.75000000000000 0.22898894162699 204.383 > 88 91 Tl 0.81971212592483 0.25000000000000 0.77101105837301 204.383 > 91 92 Tl 0.81971212592483 0.58333333333333 0.77101105837301 204.383 > 91 93 Tl 0.81971212592483 0.91666666666667 0.77101105837301 204.383 > 91 94 Tl 0.68708045577909 0.08333333333333 0.56547049296097 204.383 > 94 95 Tl 0.68708045577909 0.41666666666667 0.56547049296097 204.383 > 94 96 Tl 0.68708045577909 0.75000000000000 0.56547049296097 204.383 > 94 97 Tl 0.31291954422091 0.25000000000000 0.43452950703903 204.383 > 97 98 Tl 0.31291954422091 0.58333333333333 0.43452950703903 204.383 > 97 99 Tl 0.31291954422091 0.91666666666667 0.43452950703903 204.383 > 97 100 Tl 0.18708045577909 0.08333333333333 0.93452950703903 204.383 > 100 101 Tl 0.18708045577909 0.41666666666667 0.93452950703903 204.383 > 100 102 Tl 0.18708045577909 0.75000000000000 0.93452950703903 204.383 > 100 103 Tl 0.81291954422091 0.25000000000000 0.06547049296097 204.383 > 103 104 Tl 0.81291954422091 0.58333333333333 0.06547049296097 204.383 > 103 105 Tl 0.81291954422091 0.91666666666667 0.06547049296097 204.383 > 103 106 Tl 0.80111322015012 0.25000000000000 0.42093896078359 204.383 > 106 107 Tl 0.80111322015012 0.58333333333333 0.42093896078359 204.383 > 106 108 Tl 0.80111322015012 0.91666666666667 0.42093896078359 204.383 > 106 109 Bi 0.07452114217712 0.25000000000000 0.75494917762372 208.980 > 109 110 Bi 0.07452114217712 0.58333333333333 0.75494917762372 208.980 > 109 111 Bi 0.07452114217712 0.91666666666667 0.75494917762372 208.980 > 109 112 Bi 0.92547885782288 0.08333333333333 0.24505082237628 208.980 > 112 113 Bi 0.92547885782288 0.41666666666667 0.24505082237628 208.980 > 112 114 Bi 0.92547885782288 0.75000000000000 0.24505082237628 208.980 > 112 115 Bi 0.42547885782288 0.08333333333333 0.25494917762372 208.980 > 115 116 Bi 0.42547885782288 0.41666666666667 0.25494917762372 208.980 > 115 117 Bi 0.42547885782288 0.75000000000000 0.25494917762372 208.980 > 115 118 Bi 0.57452114217712 0.25000000000000 0.74505082237628 208.980 > 118 119 Bi 0.57452114217712 0.58333333333333 0.74505082237628 208.980 > 118 120 Bi 0.57452114217712 0.91666666666667 0.74505082237628 208.980 > 118 121 Bi 0.94217951320691 0.08333333333333 0.58770744425730 208.980 > 121 122 Bi 0.94217951320691 0.41666666666667 0.58770744425730 208.980 > 121 123 Bi 0.94217951320691 0.75000000000000 0.58770744425730 208.980 > 121 124 Bi 0.05782048679309 0.25000000000000 0.41229255574270 208.980 > 124 125 Bi 0.05782048679309 0.58333333333333 0.41229255574270 208.980 > 124 126 Bi 0.05782048679309 0.91666666666667 0.41229255574270 208.980 > 124 127 Bi 0.44217951320691 0.08333333333333 0.91229255574270 208.980 > 127 128 Bi 0.44217951320691 0.41666666666667 0.91229255574270 208.980 > 127 129 Bi 0.44217951320691 0.75000000000000 0.91229255574270 208.980 > 127 130 Bi 0.55782048679309 0.25000000000000 0.08770744425730 208.980 > 130 131 Bi 0.55782048679309 0.58333333333333 0.08770744425730 208.980 > 130 132 Bi 0.55782048679309 0.91666666666667 0.08770744425730 208.980 > 130 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 17.3945165 0.0000000 0.0000000 0.0000000 15.2144479 0.0000000 0.0000000 0.0000000 8.8859118 -------------------------- Born effective charges -------------------------- 1 S -3.3537772 0.0000000 -0.2624556 0.0000000 -4.0381224 0.0000000 0.3110064 0.0000000 -2.9025561 2 S -3.3537772 0.0000000 -0.2624556 0.0000000 -4.0381224 0.0000000 0.3110064 0.0000000 -2.9025561 3 S -3.3537772 0.0000000 0.2624556 0.0000000 -4.0381224 0.0000000 -0.3110064 0.0000000 -2.9025561 4 S -3.3537772 0.0000000 0.2624556 0.0000000 -4.0381224 0.0000000 -0.3110064 0.0000000 -2.9025561 5 S -3.5242985 0.0000000 -0.1316630 0.0000000 -3.3170613 0.0000000 0.4326325 0.0000000 -3.3441160 6 S -3.5242985 0.0000000 0.1316630 0.0000000 -3.3170613 0.0000000 -0.4326325 0.0000000 -3.3441160 7 S -3.5242985 0.0000000 0.1316630 0.0000000 -3.3170613 0.0000000 -0.4326325 0.0000000 -3.3441160 8 S -3.7429256 0.0000000 0.0154344 0.0000000 -5.2962012 0.0000000 0.1880294 0.0000000 -3.8910514 9 S -3.7429256 0.0000000 0.0154344 0.0000000 -5.2962012 0.0000000 0.1880294 0.0000000 -3.8910514 10 S -3.7429256 0.0000000 -0.0154344 0.0000000 -5.2962012 0.0000000 -0.1880294 0.0000000 -3.8910514 11 S -3.7429256 0.0000000 -0.0154344 0.0000000 -5.2962012 0.0000000 -0.1880294 0.0000000 -3.8910514 12 S -3.7754983 0.0000000 -0.0193316 0.0000000 -4.6395627 0.0000000 -0.6791488 0.0000000 -3.0909138 13 S -3.7754983 0.0000000 -0.0193316 0.0000000 -4.6395627 0.0000000 -0.6791488 0.0000000 -3.0909138 14 S -3.7754983 0.0000000 0.0193316 0.0000000 -4.6395627 0.0000000 0.6791488 0.0000000 -3.0909138 15 S -3.7754983 0.0000000 0.0193316 0.0000000 -4.6395627 0.0000000 0.6791488 0.0000000 -3.0909138 16 S -2.7017271 0.0000000 0.0171102 0.0000000 -4.5127550 0.0000000 -0.0735071 0.0000000 -3.6660323 17 S -2.7017271 0.0000000 0.0171102 0.0000000 -4.5127550 0.0000000 -0.0735071 0.0000000 -3.6660323 18 S -3.5242985 0.0000000 -0.1316630 0.0000000 -3.3170613 0.0000000 0.4326325 0.0000000 -3.3441160 19 S -2.7017271 0.0000000 -0.0171102 0.0000000 -4.5127550 0.0000000 0.0735071 0.0000000 -3.6660323 20 S -2.7017271 0.0000000 -0.0171102 0.0000000 -4.5127550 0.0000000 0.0735071 0.0000000 -3.6660323 21 Tl 2.2469114 0.0000000 -0.1128000 0.0000000 1.8087981 0.0000000 -0.0287893 0.0000000 1.9259389 22 Tl 2.2469114 0.0000000 0.1128000 0.0000000 1.8087981 0.0000000 0.0287893 0.0000000 1.9259389 23 Tl 2.2469114 0.0000000 -0.1128000 0.0000000 1.8087981 0.0000000 -0.0287893 0.0000000 1.9259389 24 Tl 1.9560490 0.0000000 -0.5210243 0.0000000 1.9430725 0.0000000 -0.4287868 0.0000000 2.7917811 25 Tl 1.9560490 0.0000000 -0.5210243 0.0000000 1.9430725 0.0000000 -0.4287868 0.0000000 2.7917811 26 Tl 1.9560490 0.0000000 0.5210243 0.0000000 1.9430725 0.0000000 0.4287868 0.0000000 2.7917811 27 Tl 1.9560490 0.0000000 0.5210243 0.0000000 1.9430725 0.0000000 0.4287868 0.0000000 2.7917811 28 Tl 2.9345680 0.0000000 0.2581183 0.0000000 2.3961797 0.0000000 0.0564005 0.0000000 1.1326474 29 Tl 2.9345680 0.0000000 0.2581183 0.0000000 2.3961797 0.0000000 0.0564005 0.0000000 1.1326474 30 Tl 2.9345680 0.0000000 -0.2581183 0.0000000 2.3961797 0.0000000 -0.0564005 0.0000000 1.1326474 31 Tl 2.9345680 0.0000000 -0.2581183 0.0000000 2.3961797 0.0000000 -0.0564005 0.0000000 1.1326474 32 Tl 2.8001359 0.0000000 -0.3848824 0.0000000 2.0007398 0.0000000 -0.1566002 0.0000000 1.3286410 33 Tl 2.8001359 0.0000000 -0.3848824 0.0000000 2.0007398 0.0000000 -0.1566002 0.0000000 1.3286410 34 Tl 2.8001359 0.0000000 0.3848824 0.0000000 2.0007398 0.0000000 0.1566002 0.0000000 1.3286410 35 Tl 2.8001359 0.0000000 0.3848824 0.0000000 2.0007398 0.0000000 0.1566002 0.0000000 1.3286410 36 Tl 2.2469114 0.0000000 0.1128000 0.0000000 1.8087981 0.0000000 0.0287893 0.0000000 1.9259389 37 Bi 3.8668007 0.0000000 0.9689582 0.0000000 7.1701768 0.0000000 0.4119811 0.0000000 4.7366550 38 Bi 3.8668007 0.0000000 0.9689582 0.0000000 7.1701768 0.0000000 0.4119811 0.0000000 4.7366550 39 Bi 3.8668007 0.0000000 -0.9689582 0.0000000 7.1701768 0.0000000 -0.4119811 0.0000000 4.7366550 40 Bi 3.8668007 0.0000000 -0.9689582 0.0000000 7.1701768 0.0000000 -0.4119811 0.0000000 4.7366550 41 Bi 3.2937617 0.0000000 0.2571731 0.0000000 6.4847355 0.0000000 0.1667263 0.0000000 4.9790061 42 Bi 3.2937617 0.0000000 0.2571731 0.0000000 6.4847355 0.0000000 0.1667263 0.0000000 4.9790061 43 Bi 3.2937617 0.0000000 -0.2571731 0.0000000 6.4847355 0.0000000 -0.1667263 0.0000000 4.9790061 44 Bi 3.2937617 0.0000000 -0.2571731 0.0000000 6.4847355 0.0000000 -0.1667263 0.0000000 4.9790061 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (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 ... [ 3 12 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.40, Number of G-points: 315, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/28) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.415 ( 0.000 0.000 0.000) 0.000 0.529 ( 0.000 0.000 0.000) 0.000 0.615 ( 0.000 0.000 0.000) 0.000 0.711 ( 0.000 0.000 0.000) 0.000 0.715 ( 0.000 0.000 0.000) 0.000 0.819 ( 0.000 0.000 0.000) 0.000 0.861 ( 0.000 0.000 0.000) 0.000 0.911 ( 0.000 0.000 0.000) 0.000 0.915 ( 0.000 0.000 0.000) 0.000 0.924 ( 0.000 0.000 0.000) 0.000 0.987 ( 0.000 0.000 0.000) 0.000 1.000 ( 0.000 0.000 0.000) 0.000 1.008 ( 0.000 0.000 0.000) 0.000 1.025 ( 0.000 0.000 0.000) 0.000 1.037 ( 0.000 0.000 0.000) 0.000 1.055 ( 0.000 0.000 0.000) 0.000 1.076 ( 0.000 0.000 0.000) 0.000 1.099 ( 0.000 0.000 0.000) 0.000 1.155 ( 0.000 0.000 0.000) 0.000 1.162 ( 0.000 0.000 0.000) 0.000 1.168 ( 0.000 0.000 0.000) 0.000 1.181 ( 0.000 0.000 0.000) 0.000 1.193 ( 0.000 0.000 0.000) 0.000 1.196 ( 0.000 0.000 0.000) 0.000 1.227 ( 0.000 0.000 0.000) 0.000 1.253 ( 0.000 0.000 0.000) 0.000 1.258 ( 0.000 0.000 0.000) 0.000 1.261 ( 0.000 0.000 0.000) 0.000 1.275 ( 0.000 0.000 0.000) 0.000 1.283 ( 0.000 0.000 0.000) 0.000 1.307 ( 0.000 0.000 0.000) 0.000 1.325 ( 0.000 0.000 0.000) 0.000 1.347 ( 0.000 0.000 0.000) 0.000 1.349 ( 0.000 0.000 0.000) 0.000 1.372 ( 0.000 0.000 0.000) 0.000 1.381 ( 0.000 0.000 0.000) 0.000 1.415 ( 0.000 0.000 0.000) 0.000 1.440 ( 0.000 0.000 0.000) 0.000 1.468 ( 0.000 0.000 0.000) 0.000 1.469 ( 0.000 0.000 0.000) 0.000 1.489 ( 0.000 0.000 0.000) 0.000 1.496 ( 0.000 0.000 0.000) 0.000 1.520 ( 0.000 0.000 0.000) 0.000 1.538 ( 0.000 0.000 0.000) 0.000 1.539 ( 0.000 0.000 0.000) 0.000 1.542 ( 0.000 0.000 0.000) 0.000 1.552 ( 0.000 0.000 0.000) 0.000 1.642 ( 0.000 0.000 0.000) 0.000 1.735 ( 0.000 0.000 0.000) 0.000 1.772 ( 0.000 0.000 0.000) 0.000 1.817 ( 0.000 0.000 0.000) 0.000 1.832 ( 0.000 0.000 0.000) 0.000 1.839 ( 0.000 0.000 0.000) 0.000 2.071 ( 0.000 0.000 0.000) 0.000 2.076 ( 0.000 0.000 0.000) 0.000 2.099 ( 0.000 0.000 0.000) 0.000 2.129 ( 0.000 0.000 0.000) 0.000 2.152 ( 0.000 0.000 0.000) 0.000 2.217 ( 0.000 0.000 0.000) 0.000 2.235 ( 0.000 0.000 0.000) 0.000 2.372 ( 0.000 0.000 0.000) 0.000 2.540 ( 0.000 0.000 0.000) 0.000 2.620 ( 0.000 0.000 0.000) 0.000 2.638 ( 0.000 0.000 0.000) 0.000 2.704 ( 0.000 0.000 0.000) 0.000 2.752 ( 0.000 0.000 0.000) 0.000 2.799 ( 0.000 0.000 0.000) 0.000 2.875 ( 0.000 0.000 0.000) 0.000 2.942 ( 0.000 0.000 0.000) 0.000 3.285 ( 0.000 0.000 0.000) 0.000 3.539 ( 0.000 0.000 0.000) 0.000 4.018 ( 0.000 0.000 0.000) 0.000 4.087 ( 0.000 0.000 0.000) 0.000 4.171 ( 0.000 0.000 0.000) 0.000 4.270 ( 0.000 0.000 0.000) 0.000 4.302 ( 0.000 0.000 0.000) 0.000 4.339 ( 0.000 0.000 0.000) 0.000 4.352 ( 0.000 0.000 0.000) 0.000 4.400 ( 0.000 0.000 0.000) 0.000 4.598 ( 0.000 0.000 0.000) 0.000 4.603 ( 0.000 0.000 0.000) 0.000 4.611 ( 0.000 0.000 0.000) 0.000 4.660 ( 0.000 0.000 0.000) 0.000 4.758 ( 0.000 0.000 0.000) 0.000 4.788 ( 0.000 0.000 0.000) 0.000 4.791 ( 0.000 0.000 0.000) 0.000 4.858 ( 0.000 0.000 0.000) 0.000 4.875 ( 0.000 0.000 0.000) 0.000 4.881 ( 0.000 0.000 0.000) 0.000 4.963 ( 0.000 0.000 0.000) 0.000 4.985 ( 0.000 0.000 0.000) 0.000 4.991 ( 0.000 0.000 0.000) 0.000 5.008 ( 0.000 0.000 0.000) 0.000 5.141 ( 0.000 0.000 0.000) 0.000 5.169 ( 0.000 0.000 0.000) 0.000 5.408 ( 0.000 0.000 0.000) 0.000 5.500 ( 0.000 0.000 0.000) 0.000 5.529 ( 0.000 0.000 0.000) 0.000 5.540 ( 0.000 0.000 0.000) 0.000 5.742 ( 0.000 0.000 0.000) 0.000 5.843 ( 0.000 0.000 0.000) 0.000 6.068 ( 0.000 0.000 0.000) 0.000 6.192 ( 0.000 0.000 0.000) 0.000 6.227 ( 0.000 0.000 0.000) 0.000 6.237 ( 0.000 0.000 0.000) 0.000 6.237 ( 0.000 0.000 0.000) 0.000 6.326 ( 0.000 0.000 0.000) 0.000 6.366 ( 0.000 0.000 0.000) 0.000 6.396 ( 0.000 0.000 0.000) 0.000 6.479 ( 0.000 0.000 0.000) 0.000 6.489 ( 0.000 0.000 0.000) 0.000 6.601 ( 0.000 0.000 0.000) 0.000 6.614 ( 0.000 0.000 0.000) 0.000 6.807 ( 0.000 0.000 0.000) 0.000 6.823 ( 0.000 0.000 0.000) 0.000 6.837 ( 0.000 0.000 0.000) 0.000 6.903 ( 0.000 0.000 0.000) 0.000 6.952 ( 0.000 0.000 0.000) 0.000 6.985 ( 0.000 0.000 0.000) 0.000 7.058 ( 0.000 0.000 0.000) 0.000 7.179 ( 0.000 0.000 0.000) 0.000 7.466 ( 0.000 0.000 0.000) 0.000 7.487 ( 0.000 0.000 0.000) 0.000 7.685 ( 0.000 0.000 0.000) 0.000 7.688 ( 0.000 0.000 0.000) 0.000 7.740 ( 0.000 0.000 0.000) 0.000 7.748 ( 0.000 0.000 0.000) 0.000 7.798 ( 0.000 0.000 0.000) 0.000 7.816 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/28) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.130 ( 7.805 0.000 0.000) 7.805 0.304 ( -8.478 0.000 0.000) 8.478 0.375 ( 16.592 0.000 0.000) 16.592 0.490 ( 22.747 0.000 0.000) 22.747 0.651 ( -10.825 0.000 0.000) 10.825 0.700 ( 11.388 0.000 0.000) 11.388 0.703 ( 5.825 0.000 0.000) 5.825 0.739 ( 0.259 0.000 0.000) 0.259 0.763 ( 4.491 0.000 0.000) 4.491 0.848 ( -2.700 0.000 0.000) 2.700 0.870 ( -1.148 0.000 0.000) 1.148 0.871 ( -13.793 0.000 0.000) 13.793 0.897 ( -8.715 0.000 0.000) 8.715 0.927 ( -3.478 0.000 0.000) 3.478 0.942 ( 2.333 0.000 0.000) 2.333 1.001 ( -1.503 0.000 0.000) 1.503 1.026 ( 1.637 0.000 0.000) 1.637 1.043 ( 0.107 0.000 0.000) 0.107 1.073 ( -0.515 0.000 0.000) 0.515 1.093 ( -3.618 0.000 0.000) 3.618 1.100 ( 3.165 0.000 0.000) 3.165 1.120 ( 1.714 0.000 0.000) 1.714 1.131 ( 1.121 0.000 0.000) 1.121 1.169 ( -3.432 0.000 0.000) 3.432 1.173 ( -2.092 0.000 0.000) 2.092 1.183 ( -1.310 0.000 0.000) 1.310 1.235 ( 1.123 0.000 0.000) 1.123 1.243 ( -0.162 0.000 0.000) 0.162 1.247 ( 3.080 0.000 0.000) 3.080 1.250 ( 0.315 0.000 0.000) 0.315 1.250 ( 2.393 0.000 0.000) 2.393 1.267 ( -1.473 0.000 0.000) 1.473 1.294 ( 2.408 0.000 0.000) 2.408 1.318 ( 2.413 0.000 0.000) 2.413 1.330 ( -0.295 0.000 0.000) 0.295 1.353 ( -3.574 0.000 0.000) 3.574 1.358 ( 0.889 0.000 0.000) 0.889 1.375 ( -0.423 0.000 0.000) 0.423 1.381 ( -4.141 0.000 0.000) 4.141 1.384 ( -2.335 0.000 0.000) 2.335 1.388 ( 0.851 0.000 0.000) 0.851 1.407 ( -0.794 0.000 0.000) 0.794 1.476 ( -1.782 0.000 0.000) 1.782 1.494 ( -2.564 0.000 0.000) 2.564 1.494 ( 2.051 0.000 0.000) 2.051 1.507 ( 1.044 0.000 0.000) 1.044 1.527 ( -1.129 0.000 0.000) 1.129 1.536 ( -1.474 0.000 0.000) 1.474 1.581 ( 2.032 0.000 0.000) 2.032 1.588 ( 1.222 0.000 0.000) 1.222 1.626 ( -0.034 0.000 0.000) 0.034 1.663 ( -3.977 0.000 0.000) 3.977 1.792 ( 0.799 0.000 0.000) 0.799 1.808 ( -1.021 0.000 0.000) 1.021 1.837 ( 0.187 0.000 0.000) 0.187 1.839 ( 0.331 0.000 0.000) 0.331 2.054 ( -0.980 0.000 0.000) 0.980 2.058 ( -0.819 0.000 0.000) 0.819 2.159 ( 0.288 0.000 0.000) 0.288 2.165 ( 1.073 0.000 0.000) 1.073 2.228 ( 1.586 0.000 0.000) 1.586 2.269 ( 3.922 0.000 0.000) 3.922 2.301 ( -3.759 0.000 0.000) 3.759 2.342 ( -2.857 0.000 0.000) 2.857 2.590 ( 4.240 0.000 0.000) 4.240 2.667 ( -2.325 0.000 0.000) 2.325 2.693 ( 3.110 0.000 0.000) 3.110 2.714 ( 0.750 0.000 0.000) 0.750 2.747 ( -0.218 0.000 0.000) 0.218 2.772 ( -2.133 0.000 0.000) 2.133 2.900 ( 1.754 0.000 0.000) 1.754 2.931 ( -1.256 0.000 0.000) 1.256 3.509 ( 19.540 0.000 0.000) 19.540 3.746 ( 17.809 0.000 0.000) 17.809 3.889 ( -14.177 0.000 0.000) 14.177 4.065 ( -10.616 0.000 0.000) 10.616 4.124 ( 3.420 0.000 0.000) 3.420 4.205 ( -4.989 0.000 0.000) 4.989 4.326 ( 2.060 0.000 0.000) 2.060 4.356 ( -0.383 0.000 0.000) 0.383 4.364 ( 3.041 0.000 0.000) 3.041 4.411 ( 2.081 0.000 0.000) 2.081 4.449 ( -9.473 0.000 0.000) 9.473 4.492 ( -9.050 0.000 0.000) 9.050 4.502 ( -13.416 0.000 0.000) 13.416 4.521 ( -7.334 0.000 0.000) 7.334 4.620 ( 1.813 0.000 0.000) 1.813 4.730 ( -9.024 0.000 0.000) 9.024 4.854 ( 2.079 0.000 0.000) 2.079 4.877 ( -0.579 0.000 0.000) 0.579 4.891 ( 1.432 0.000 0.000) 1.432 4.940 ( -3.970 0.000 0.000) 3.970 4.975 ( 2.876 0.000 0.000) 2.876 5.001 ( 0.587 0.000 0.000) 0.587 5.026 ( 3.120 0.000 0.000) 3.120 5.060 ( 1.354 0.000 0.000) 1.354 5.306 ( 8.166 0.000 0.000) 8.166 5.467 ( -2.453 0.000 0.000) 2.453 5.491 ( 9.565 0.000 0.000) 9.565 5.533 ( -3.046 0.000 0.000) 3.046 5.634 ( -4.591 0.000 0.000) 4.591 5.751 ( -10.787 0.000 0.000) 10.787 5.820 ( 21.045 0.000 0.000) 21.045 6.100 ( 4.179 0.000 0.000) 4.179 6.219 ( 1.463 0.000 0.000) 1.463 6.233 ( -0.230 0.000 0.000) 0.230 6.242 ( 0.504 0.000 0.000) 0.504 6.242 ( 0.270 0.000 0.000) 0.270 6.243 ( -3.732 0.000 0.000) 3.732 6.290 ( -18.862 0.000 0.000) 18.862 6.376 ( 4.338 0.000 0.000) 4.338 6.401 ( 3.287 0.000 0.000) 3.287 6.453 ( -2.704 0.000 0.000) 2.704 6.465 ( -2.419 0.000 0.000) 2.419 6.562 ( 5.176 0.000 0.000) 5.176 6.679 ( -3.153 0.000 0.000) 3.153 6.806 ( -0.034 0.000 0.000) 0.034 6.806 ( -0.145 0.000 0.000) 0.145 6.907 ( 2.803 0.000 0.000) 2.803 6.919 ( 0.830 0.000 0.000) 0.830 6.931 ( -0.347 0.000 0.000) 0.347 6.963 ( -4.605 0.000 0.000) 4.605 7.090 ( 5.885 0.000 0.000) 5.885 7.181 ( -2.297 0.000 0.000) 2.297 7.470 ( 0.503 0.000 0.000) 0.503 7.483 ( -0.636 0.000 0.000) 0.636 7.691 ( 0.245 0.000 0.000) 0.245 7.691 ( 0.322 0.000 0.000) 0.322 7.732 ( -0.526 0.000 0.000) 0.526 7.733 ( -0.766 0.000 0.000) 0.766 7.803 ( 0.611 0.000 0.000) 0.611 7.815 ( -0.360 0.000 0.000) 0.360 ======================= Grid point 3 (3/28) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.236 ( 0.000 11.592 0.000) 11.592 0.392 ( 0.000 17.407 0.000) 17.407 0.485 ( 0.000 6.510 0.000) 6.510 0.510 ( 0.000 24.059 0.000) 24.059 0.629 ( 0.000 7.627 0.000) 7.627 0.714 ( 0.000 1.022 0.000) 1.022 0.716 ( 0.000 -3.185 0.000) 3.185 0.729 ( 0.000 8.697 0.000) 8.697 0.784 ( 0.000 -9.040 0.000) 9.040 0.807 ( 0.000 4.786 0.000) 4.786 0.864 ( 0.000 0.487 0.000) 0.487 0.877 ( 0.000 -2.044 0.000) 2.044 0.919 ( 0.000 -4.538 0.000) 4.538 0.940 ( 0.000 3.148 0.000) 3.148 0.989 ( 0.000 1.168 0.000) 1.168 1.039 ( 0.000 3.189 0.000) 3.189 1.065 ( 0.000 3.068 0.000) 3.068 1.097 ( 0.000 3.006 0.000) 3.006 1.104 ( 0.000 2.195 0.000) 2.195 1.107 ( 0.000 1.058 0.000) 1.058 1.107 ( 0.000 2.340 0.000) 2.340 1.107 ( 0.000 -2.419 0.000) 2.419 1.164 ( 0.000 0.788 0.000) 0.788 1.197 ( 0.000 0.130 0.000) 0.130 1.203 ( 0.000 1.037 0.000) 1.037 1.219 ( 0.000 -2.635 0.000) 2.635 1.227 ( 0.000 -0.156 0.000) 0.156 1.233 ( 0.000 0.569 0.000) 0.569 1.263 ( 0.000 1.219 0.000) 1.219 1.283 ( 0.000 2.184 0.000) 2.184 1.285 ( 0.000 4.944 0.000) 4.944 1.290 ( 0.000 -0.530 0.000) 0.530 1.307 ( 0.000 2.836 0.000) 2.836 1.314 ( 0.000 -0.419 0.000) 0.419 1.322 ( 0.000 4.373 0.000) 4.373 1.324 ( 0.000 1.725 0.000) 1.725 1.335 ( 0.000 -1.768 0.000) 1.768 1.359 ( 0.000 1.053 0.000) 1.053 1.364 ( 0.000 -2.490 0.000) 2.490 1.416 ( 0.000 1.124 0.000) 1.124 1.450 ( 0.000 4.183 0.000) 4.183 1.488 ( 0.000 1.660 0.000) 1.660 1.494 ( 0.000 2.705 0.000) 2.705 1.528 ( 0.000 1.167 0.000) 1.167 1.544 ( 0.000 3.102 0.000) 3.102 1.568 ( 0.000 2.989 0.000) 2.989 1.574 ( 0.000 2.611 0.000) 2.611 1.594 ( 0.000 4.071 0.000) 4.071 1.603 ( 0.000 2.728 0.000) 2.728 1.622 ( 0.000 7.214 0.000) 7.214 1.642 ( 0.000 1.817 0.000) 1.817 1.796 ( 0.000 6.106 0.000) 6.106 1.825 ( 0.000 -0.453 0.000) 0.453 1.825 ( 0.000 -0.782 0.000) 0.782 1.831 ( 0.000 4.655 0.000) 4.655 1.903 ( 0.000 7.889 0.000) 7.889 2.082 ( 0.000 1.569 0.000) 1.569 2.142 ( 0.000 4.569 0.000) 4.569 2.144 ( 0.000 6.246 0.000) 6.246 2.189 ( 0.000 4.777 0.000) 4.777 2.194 ( 0.000 3.968 0.000) 3.968 2.236 ( 0.000 1.845 0.000) 1.845 2.244 ( 0.000 1.517 0.000) 1.517 2.357 ( 0.000 -1.469 0.000) 1.469 2.544 ( 0.000 0.343 0.000) 0.343 2.591 ( 0.000 -1.106 0.000) 1.106 2.652 ( 0.000 1.460 0.000) 1.460 2.709 ( 0.000 0.529 0.000) 0.529 2.740 ( 0.000 -1.121 0.000) 1.121 2.777 ( 0.000 -2.013 0.000) 2.013 2.871 ( 0.000 -0.129 0.000) 0.129 2.922 ( 0.000 -1.245 0.000) 1.245 3.754 ( 0.000 16.031 0.000) 16.031 3.873 ( 0.000 -10.639 0.000) 10.639 4.040 ( 0.000 -1.700 0.000) 1.700 4.145 ( 0.000 -3.669 0.000) 3.669 4.359 ( 0.000 13.444 0.000) 13.444 4.363 ( 0.000 0.970 0.000) 0.970 4.425 ( 0.000 14.286 0.000) 14.286 4.476 ( 0.000 4.434 0.000) 4.434 4.554 ( 0.000 14.992 0.000) 14.992 4.587 ( 0.000 -2.530 0.000) 2.530 4.615 ( 0.000 3.991 0.000) 3.991 4.699 ( 0.000 9.920 0.000) 9.920 4.799 ( 0.000 10.701 0.000) 10.701 4.846 ( 0.000 -0.107 0.000) 0.107 4.848 ( 0.000 8.688 0.000) 8.688 4.871 ( 0.000 0.756 0.000) 0.756 4.890 ( 0.000 5.533 0.000) 5.533 4.935 ( 0.000 -1.973 0.000) 1.973 4.975 ( 0.000 -1.657 0.000) 1.657 4.991 ( 0.000 9.310 0.000) 9.310 5.000 ( 0.000 2.183 0.000) 2.183 5.005 ( 0.000 7.779 0.000) 7.779 5.064 ( 0.000 4.831 0.000) 4.831 5.170 ( 0.000 0.090 0.000) 0.090 5.252 ( 0.000 6.526 0.000) 6.526 5.455 ( 0.000 -6.593 0.000) 6.593 5.463 ( 0.000 8.588 0.000) 8.588 5.470 ( 0.000 -3.543 0.000) 3.543 5.521 ( 0.000 -1.024 0.000) 1.024 5.608 ( 0.000 -7.930 0.000) 7.930 5.755 ( 0.000 -33.362 0.000) 33.362 5.764 ( 0.000 -26.886 0.000) 26.886 5.782 ( 0.000 -19.765 0.000) 19.765 5.828 ( 0.000 -23.407 0.000) 23.407 5.907 ( 0.000 -1.721 0.000) 1.721 6.202 ( 0.000 2.877 0.000) 2.877 6.358 ( 0.000 5.460 0.000) 5.460 6.369 ( 0.000 -9.378 0.000) 9.378 6.379 ( 0.000 -7.153 0.000) 7.153 6.514 ( 0.000 7.532 0.000) 7.532 6.618 ( 0.000 0.075 0.000) 0.075 6.626 ( 0.000 7.059 0.000) 7.059 6.669 ( 0.000 -0.985 0.000) 0.985 6.745 ( 0.000 -5.956 0.000) 5.956 6.791 ( 0.000 -4.441 0.000) 4.441 6.851 ( 0.000 -7.119 0.000) 7.119 6.884 ( 0.000 -4.321 0.000) 4.321 6.914 ( 0.000 -6.037 0.000) 6.037 6.936 ( 0.000 2.414 0.000) 2.414 6.942 ( 0.000 0.174 0.000) 0.174 7.136 ( 0.000 -1.678 0.000) 1.678 7.195 ( 0.000 6.613 0.000) 6.613 7.442 ( 0.000 -2.037 0.000) 2.037 7.480 ( 0.000 -0.742 0.000) 0.742 7.659 ( 0.000 -2.329 0.000) 2.329 7.676 ( 0.000 -1.104 0.000) 1.104 7.721 ( 0.000 -1.787 0.000) 1.787 7.723 ( 0.000 -2.102 0.000) 2.102 7.753 ( 0.000 -3.336 0.000) 3.336 7.791 ( 0.000 -2.219 0.000) 2.219 ======================= Grid point 4 (4/28) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.196 ( 5.039 7.955 0.000) 9.417 0.262 ( 3.225 10.079 0.000) 10.582 0.375 ( -7.148 7.035 0.000) 10.030 0.487 ( -15.797 -8.205 0.000) 17.801 0.622 ( 2.890 1.484 0.000) 3.248 0.719 ( 0.894 0.169 0.000) 0.910 0.760 ( -8.657 -3.326 0.000) 9.274 0.764 ( -1.970 0.116 0.000) 1.973 0.811 ( 13.305 15.137 0.000) 20.153 0.844 ( 2.081 3.319 0.000) 3.918 0.857 ( 1.629 3.441 0.000) 3.807 0.906 ( 3.897 -1.132 0.000) 4.058 0.915 ( 3.943 1.089 0.000) 4.090 0.981 ( 1.531 3.481 0.000) 3.802 0.995 ( -2.194 2.866 0.000) 3.609 1.025 ( -3.206 2.239 0.000) 3.910 1.065 ( 0.483 0.776 0.000) 0.914 1.077 ( -2.166 0.103 0.000) 2.169 1.079 ( 0.967 1.832 0.000) 2.072 1.102 ( 1.303 3.343 0.000) 3.588 1.125 ( -1.913 1.944 0.000) 2.727 1.137 ( -2.519 0.897 0.000) 2.674 1.150 ( 0.814 1.562 0.000) 1.762 1.160 ( -0.852 0.734 0.000) 1.125 1.169 ( -1.187 -1.170 0.000) 1.667 1.205 ( -3.891 1.986 0.000) 4.368 1.216 ( 0.888 0.482 0.000) 1.010 1.246 ( -1.906 -0.731 0.000) 2.041 1.246 ( 0.765 0.069 0.000) 0.768 1.259 ( -0.719 3.216 0.000) 3.295 1.288 ( 1.926 2.677 0.000) 3.298 1.289 ( 2.134 2.766 0.000) 3.494 1.319 ( 0.616 1.237 0.000) 1.382 1.325 ( 2.186 -0.175 0.000) 2.193 1.347 ( 0.644 0.369 0.000) 0.743 1.347 ( 0.752 -0.454 0.000) 0.879 1.364 ( -1.680 1.733 0.000) 2.414 1.365 ( -0.137 2.226 0.000) 2.230 1.372 ( 1.879 1.245 0.000) 2.255 1.391 ( -1.778 1.652 0.000) 2.427 1.444 ( 0.356 3.674 0.000) 3.691 1.465 ( -1.147 2.582 0.000) 2.825 1.491 ( 0.323 2.784 0.000) 2.802 1.516 ( -1.523 2.063 0.000) 2.565 1.549 ( 0.015 3.744 0.000) 3.744 1.554 ( -0.612 2.909 0.000) 2.972 1.587 ( 0.654 2.909 0.000) 2.981 1.593 ( 0.169 4.142 0.000) 4.146 1.614 ( 0.630 1.209 0.000) 1.364 1.628 ( -0.902 1.477 0.000) 1.731 1.652 ( 2.622 7.795 0.000) 8.224 1.728 ( -4.862 7.600 0.000) 9.022 1.818 ( -0.256 0.049 0.000) 0.260 1.823 ( -0.462 -0.490 0.000) 0.673 1.843 ( 1.322 3.775 0.000) 4.000 1.878 ( -1.959 5.808 0.000) 6.130 2.095 ( 1.293 4.221 0.000) 4.415 2.128 ( -1.619 6.470 0.000) 6.670 2.183 ( 2.210 1.651 0.000) 2.758 2.212 ( 1.202 3.615 0.000) 3.810 2.213 ( 1.599 1.747 0.000) 2.368 2.220 ( -1.360 0.812 0.000) 1.584 2.276 ( 2.999 0.502 0.000) 3.041 2.333 ( -2.325 -0.967 0.000) 2.518 2.566 ( 1.666 -1.242 0.000) 2.078 2.588 ( -0.396 -2.153 0.000) 2.189 2.679 ( 2.418 0.029 0.000) 2.419 2.712 ( -0.123 -0.205 0.000) 0.239 2.738 ( -0.150 -0.909 0.000) 0.921 2.752 ( -1.814 -1.530 0.000) 2.373 2.890 ( 1.344 -0.693 0.000) 1.512 2.913 ( -0.861 -1.175 0.000) 1.456 3.900 ( 12.410 10.677 0.000) 16.371 3.939 ( 6.354 -3.051 0.000) 7.048 4.099 ( 4.437 -5.212 0.000) 6.845 4.135 ( -3.101 -0.795 0.000) 3.202 4.252 ( -8.138 13.435 0.000) 15.707 4.266 ( -7.638 -0.887 0.000) 7.690 4.329 ( -8.602 17.168 0.000) 19.202 4.371 ( -11.112 14.510 0.000) 18.276 4.463 ( -5.594 0.312 0.000) 5.603 4.463 ( -13.159 20.221 0.000) 24.126 4.557 ( 0.659 15.037 0.000) 15.051 4.607 ( -3.503 9.999 0.000) 10.595 4.685 ( -0.443 12.491 0.000) 12.499 4.744 ( -4.984 12.429 0.000) 13.391 4.799 ( -1.261 10.149 0.000) 10.227 4.828 ( -2.457 1.448 0.000) 2.852 4.856 ( -0.775 -0.215 0.000) 0.804 4.888 ( -5.487 6.214 0.000) 8.290 4.962 ( -0.646 3.780 0.000) 3.835 4.975 ( -2.100 1.547 0.000) 2.608 5.001 ( 0.577 3.763 0.000) 3.807 5.005 ( -0.067 2.038 0.000) 2.039 5.060 ( 2.741 2.924 0.000) 4.008 5.095 ( -1.010 3.309 0.000) 3.460 5.315 ( 5.659 1.221 0.000) 5.789 5.409 ( -2.675 -3.773 0.000) 4.625 5.491 ( 5.889 -1.888 0.000) 6.184 5.527 ( -1.030 -1.180 0.000) 1.566 5.578 ( 1.428 -2.637 0.000) 2.999 5.716 ( -7.059 -7.940 0.000) 10.624 5.719 ( 6.883 -16.028 0.000) 17.443 5.766 ( 0.139 -23.242 0.000) 23.242 5.861 ( 5.907 -25.017 0.000) 25.705 5.870 ( 5.538 -9.905 0.000) 11.349 5.972 ( 5.394 -12.264 0.000) 13.398 6.060 ( -5.835 -11.946 0.000) 13.295 6.326 ( -0.648 3.727 0.000) 3.783 6.336 ( -1.376 3.651 0.000) 3.902 6.347 ( -1.657 -7.759 0.000) 7.934 6.450 ( -10.352 2.522 0.000) 10.655 6.519 ( 0.280 7.067 0.000) 7.073 6.558 ( -3.390 6.337 0.000) 7.187 6.725 ( 1.716 -2.189 0.000) 2.781 6.743 ( -0.629 -4.250 0.000) 4.296 6.790 ( 0.351 -3.512 0.000) 3.529 6.810 ( -2.079 -0.577 0.000) 2.158 6.917 ( 3.660 -1.198 0.000) 3.852 6.945 ( 0.018 0.513 0.000) 0.514 6.969 ( 3.353 1.955 0.000) 3.881 7.018 ( 7.581 -3.753 0.000) 8.459 7.071 ( -5.203 2.410 0.000) 5.734 7.153 ( -4.869 1.078 0.000) 4.987 7.450 ( 0.881 -1.571 0.000) 1.801 7.470 ( -0.915 -1.055 0.000) 1.397 7.665 ( 0.735 -2.309 0.000) 2.423 7.676 ( -0.157 -1.461 0.000) 1.470 7.712 ( -0.584 -1.729 0.000) 1.824 7.712 ( -0.563 -1.730 0.000) 1.820 7.762 ( 0.786 -3.263 0.000) 3.357 7.781 ( -0.850 -2.763 0.000) 2.891 ======================= Grid point 6 (5/28) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( 0.000 11.869 0.000) 11.869 0.628 ( 0.000 -4.131 0.000) 4.131 0.639 ( 0.000 8.529 0.000) 8.529 0.697 ( 0.000 2.115 0.000) 2.115 0.700 ( 0.000 11.721 0.000) 11.721 0.766 ( 0.000 5.433 0.000) 5.433 0.806 ( 0.000 7.073 0.000) 7.073 0.885 ( 0.000 5.190 0.000) 5.190 0.886 ( 0.000 1.868 0.000) 1.868 0.890 ( 0.000 2.648 0.000) 2.648 0.922 ( 0.000 7.632 0.000) 7.632 0.945 ( 0.000 6.758 0.000) 6.758 0.949 ( 0.000 16.405 0.000) 16.405 1.027 ( 0.000 2.617 0.000) 2.617 1.051 ( 0.000 8.264 0.000) 8.264 1.087 ( 0.000 0.791 0.000) 0.791 1.102 ( 0.000 1.107 0.000) 1.107 1.114 ( 0.000 2.192 0.000) 2.192 1.142 ( 0.000 3.011 0.000) 3.011 1.142 ( 0.000 2.408 0.000) 2.408 1.147 ( 0.000 2.009 0.000) 2.009 1.161 ( 0.000 3.535 0.000) 3.535 1.174 ( 0.000 -1.344 0.000) 1.344 1.193 ( 0.000 1.962 0.000) 1.962 1.199 ( 0.000 -1.649 0.000) 1.649 1.202 ( 0.000 0.250 0.000) 0.250 1.227 ( 0.000 -0.622 0.000) 0.622 1.267 ( 0.000 3.716 0.000) 3.716 1.306 ( 0.000 2.570 0.000) 2.570 1.312 ( 0.000 1.392 0.000) 1.392 1.326 ( 0.000 2.306 0.000) 2.306 1.327 ( 0.000 1.790 0.000) 1.790 1.330 ( 0.000 1.954 0.000) 1.954 1.336 ( 0.000 2.119 0.000) 2.119 1.348 ( 0.000 1.033 0.000) 1.033 1.364 ( 0.000 2.355 0.000) 2.355 1.386 ( 0.000 3.692 0.000) 3.692 1.413 ( 0.000 3.590 0.000) 3.590 1.415 ( 0.000 2.133 0.000) 2.133 1.442 ( 0.000 0.827 0.000) 0.827 1.523 ( 0.000 1.665 0.000) 1.665 1.530 ( 0.000 3.718 0.000) 3.718 1.572 ( 0.000 1.300 0.000) 1.300 1.572 ( 0.000 0.536 0.000) 0.536 1.589 ( 0.000 1.797 0.000) 1.797 1.592 ( 0.000 4.619 0.000) 4.619 1.657 ( 0.000 5.139 0.000) 5.139 1.669 ( 0.000 5.158 0.000) 5.158 1.678 ( 0.000 3.957 0.000) 3.957 1.681 ( 0.000 3.430 0.000) 3.430 1.789 ( 0.000 -2.303 0.000) 2.303 1.800 ( 0.000 -1.589 0.000) 1.589 1.869 ( 0.000 13.227 0.000) 13.227 1.942 ( 0.000 6.570 0.000) 6.570 1.987 ( 0.000 9.892 0.000) 9.892 2.089 ( 0.000 9.236 0.000) 9.236 2.183 ( 0.000 7.763 0.000) 7.763 2.224 ( 0.000 0.504 0.000) 0.504 2.243 ( 0.000 4.733 0.000) 4.733 2.255 ( 0.000 3.249 0.000) 3.249 2.299 ( 0.000 -0.258 0.000) 0.258 2.311 ( 0.000 2.795 0.000) 2.795 2.332 ( 0.000 7.046 0.000) 7.046 2.342 ( 0.000 6.148 0.000) 6.148 2.555 ( 0.000 0.934 0.000) 0.934 2.577 ( 0.000 -0.818 0.000) 0.818 2.697 ( 0.000 2.879 0.000) 2.879 2.705 ( 0.000 -2.252 0.000) 2.252 2.725 ( 0.000 1.080 0.000) 1.080 2.728 ( 0.000 -2.436 0.000) 2.436 2.873 ( 0.000 0.255 0.000) 0.255 2.892 ( 0.000 -1.666 0.000) 1.666 3.855 ( 0.000 9.512 0.000) 9.512 4.058 ( 0.000 3.645 0.000) 3.645 4.099 ( 0.000 16.207 0.000) 16.207 4.106 ( 0.000 -0.769 0.000) 0.769 4.403 ( 0.000 4.416 0.000) 4.416 4.505 ( 0.000 -2.665 0.000) 2.665 4.509 ( 0.000 0.640 0.000) 0.640 4.512 ( 0.000 2.743 0.000) 2.743 4.738 ( 0.000 -7.055 0.000) 7.055 4.762 ( 0.000 -9.222 0.000) 9.222 4.781 ( 0.000 -11.622 0.000) 11.622 4.790 ( 0.000 -2.900 0.000) 2.900 4.801 ( 0.000 9.906 0.000) 9.906 4.864 ( 0.000 3.283 0.000) 3.283 4.874 ( 0.000 2.673 0.000) 2.673 4.887 ( 0.000 0.285 0.000) 0.285 5.001 ( 0.000 -7.452 0.000) 7.452 5.001 ( 0.000 3.754 0.000) 3.754 5.018 ( 0.000 5.103 0.000) 5.103 5.078 ( 0.000 -12.526 0.000) 12.526 5.105 ( 0.000 -21.644 0.000) 21.644 5.136 ( 0.000 -0.182 0.000) 0.182 5.140 ( 0.000 7.348 0.000) 7.348 5.177 ( 0.000 5.468 0.000) 5.468 5.177 ( 0.000 6.579 0.000) 6.579 5.189 ( 0.000 -1.880 0.000) 1.880 5.190 ( 0.000 1.948 0.000) 1.948 5.378 ( 0.000 -0.051 0.000) 0.051 5.379 ( 0.000 -2.122 0.000) 2.122 5.412 ( 0.000 -0.466 0.000) 0.466 5.421 ( 0.000 -11.804 0.000) 11.804 5.568 ( 0.000 3.704 0.000) 3.704 5.588 ( 0.000 6.354 0.000) 6.354 5.912 ( 0.000 20.067 0.000) 20.067 6.001 ( 0.000 5.694 0.000) 5.694 6.142 ( 0.000 -10.412 0.000) 10.412 6.166 ( 0.000 -6.780 0.000) 6.780 6.245 ( 0.000 -4.052 0.000) 4.052 6.457 ( 0.000 3.604 0.000) 3.604 6.567 ( 0.000 -0.816 0.000) 0.816 6.573 ( 0.000 -10.339 0.000) 10.339 6.598 ( 0.000 -5.657 0.000) 5.657 6.599 ( 0.000 -12.529 0.000) 12.529 6.629 ( 0.000 -2.707 0.000) 2.707 6.656 ( 0.000 -6.014 0.000) 6.014 6.668 ( 0.000 -6.212 0.000) 6.212 6.722 ( 0.000 -11.938 0.000) 11.938 6.779 ( 0.000 -6.520 0.000) 6.520 6.835 ( 0.000 -8.022 0.000) 8.022 6.953 ( 0.000 0.343 0.000) 0.343 7.090 ( 0.000 -6.431 0.000) 6.431 7.172 ( 0.000 -9.275 0.000) 9.275 7.410 ( 0.000 -0.638 0.000) 0.638 7.460 ( 0.000 -1.013 0.000) 1.013 7.607 ( 0.000 -2.303 0.000) 2.303 7.647 ( 0.000 -1.415 0.000) 1.415 7.678 ( 0.000 -2.133 0.000) 2.133 7.681 ( 0.000 -1.608 0.000) 1.608 7.700 ( 0.000 -1.679 0.000) 1.679 7.741 ( 0.000 -2.317 0.000) 2.317 ======================= Grid point 7 (6/28) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( -5.389 7.815 0.000) 9.493 0.494 ( 2.129 11.964 0.000) 12.152 0.526 ( -9.093 16.777 0.000) 19.083 0.574 ( -5.592 11.306 0.000) 12.613 0.733 ( -2.297 6.923 0.000) 7.294 0.739 ( -2.392 2.232 0.000) 3.272 0.795 ( -2.230 5.443 0.000) 5.882 0.807 ( -3.276 4.873 0.000) 5.872 0.877 ( 5.413 3.072 0.000) 6.224 0.938 ( 0.533 3.970 0.000) 4.006 0.940 ( 3.768 2.391 0.000) 4.463 0.976 ( 1.427 5.712 0.000) 5.888 1.042 ( 0.655 6.379 0.000) 6.413 1.043 ( -0.053 2.689 0.000) 2.690 1.058 ( -0.140 4.314 0.000) 4.316 1.063 ( -2.639 1.380 0.000) 2.978 1.090 ( -0.699 3.175 0.000) 3.251 1.109 ( -0.120 2.021 0.000) 2.024 1.131 ( -0.410 1.060 0.000) 1.136 1.147 ( 0.232 4.065 0.000) 4.072 1.153 ( 1.386 0.421 0.000) 1.448 1.163 ( -0.421 0.866 0.000) 0.963 1.181 ( -0.334 2.252 0.000) 2.276 1.185 ( 0.490 1.924 0.000) 1.986 1.186 ( -0.291 2.227 0.000) 2.246 1.227 ( -1.159 0.639 0.000) 1.323 1.246 ( 1.209 2.146 0.000) 2.463 1.256 ( -2.457 2.000 0.000) 3.168 1.282 ( 3.343 3.967 0.000) 5.187 1.312 ( 0.812 1.891 0.000) 2.058 1.328 ( 0.624 1.414 0.000) 1.546 1.342 ( 1.103 1.558 0.000) 1.909 1.345 ( 0.718 0.844 0.000) 1.108 1.349 ( 0.533 1.349 0.000) 1.451 1.352 ( 1.132 1.585 0.000) 1.948 1.367 ( 0.810 4.233 0.000) 4.309 1.416 ( 1.122 2.548 0.000) 2.784 1.423 ( 0.341 2.922 0.000) 2.942 1.440 ( 0.946 1.921 0.000) 2.142 1.442 ( -0.137 1.919 0.000) 1.924 1.507 ( -0.715 2.514 0.000) 2.614 1.523 ( -1.139 4.860 0.000) 4.992 1.573 ( 0.115 1.934 0.000) 1.938 1.575 ( -0.007 0.967 0.000) 0.967 1.592 ( -0.027 3.243 0.000) 3.243 1.592 ( 0.115 1.358 0.000) 1.363 1.654 ( -0.098 4.776 0.000) 4.777 1.658 ( -0.547 4.374 0.000) 4.408 1.679 ( 0.058 4.281 0.000) 4.281 1.682 ( -0.095 3.825 0.000) 3.826 1.790 ( 0.157 -2.022 0.000) 2.028 1.796 ( -0.356 -1.741 0.000) 1.777 1.881 ( 1.158 11.859 0.000) 11.915 1.915 ( -2.091 8.599 0.000) 8.850 1.995 ( 1.335 10.172 0.000) 10.260 2.048 ( -3.361 9.897 0.000) 10.452 2.218 ( 2.531 6.447 0.000) 6.926 2.225 ( 0.502 0.643 0.000) 0.816 2.244 ( 0.615 4.601 0.000) 4.642 2.274 ( 0.770 2.812 0.000) 2.915 2.293 ( -0.555 -1.615 0.000) 1.708 2.301 ( -2.612 6.204 0.000) 6.731 2.318 ( 0.715 5.640 0.000) 5.685 2.335 ( -0.767 6.196 0.000) 6.243 2.554 ( 0.130 0.114 0.000) 0.173 2.565 ( -0.880 -0.606 0.000) 1.069 2.702 ( 0.467 2.159 0.000) 2.209 2.708 ( 0.372 -1.867 0.000) 1.903 2.715 ( -0.805 0.950 0.000) 1.245 2.719 ( -0.641 -1.637 0.000) 1.758 2.878 ( 0.401 -0.428 0.000) 0.586 2.887 ( -0.439 -1.353 0.000) 1.422 3.970 ( 10.664 7.564 0.000) 13.074 4.071 ( 0.769 2.290 0.000) 2.416 4.076 ( -0.242 4.597 0.000) 4.603 4.195 ( 1.700 1.641 0.000) 2.362 4.241 ( -7.451 9.479 0.000) 12.057 4.382 ( -9.181 3.192 0.000) 9.720 4.490 ( -1.094 0.459 0.000) 1.187 4.506 ( -1.595 2.035 0.000) 2.586 4.628 ( -2.910 -1.770 0.000) 3.406 4.666 ( -5.457 -4.632 0.000) 7.158 4.751 ( -0.254 -5.533 0.000) 5.538 4.786 ( -2.731 -4.137 0.000) 4.957 4.858 ( -0.301 2.102 0.000) 2.124 4.859 ( -0.517 6.364 0.000) 6.385 4.870 ( -0.494 11.182 0.000) 11.193 4.893 ( -1.753 4.512 0.000) 4.840 4.961 ( -1.083 0.861 0.000) 1.383 4.963 ( -2.610 4.351 0.000) 5.074 5.028 ( -0.232 3.508 0.000) 3.515 5.067 ( -2.807 2.509 0.000) 3.765 5.077 ( 0.592 0.592 0.000) 0.838 5.113 ( -2.815 3.317 0.000) 4.350 5.114 ( 4.246 0.270 0.000) 4.255 5.150 ( -0.791 2.151 0.000) 2.292 5.193 ( 3.500 -17.089 0.000) 17.444 5.245 ( -0.977 -9.448 0.000) 9.498 5.355 ( 7.878 -5.043 0.000) 9.354 5.366 ( 2.106 3.875 0.000) 4.410 5.431 ( 4.467 -5.382 0.000) 6.995 5.497 ( 6.705 -7.404 0.000) 9.989 5.503 ( 3.959 -2.397 0.000) 4.629 5.611 ( 5.360 1.863 0.000) 5.675 5.625 ( -2.083 3.132 0.000) 3.762 5.807 ( -10.266 -2.078 0.000) 10.474 5.847 ( -8.379 -4.839 0.000) 9.676 5.928 ( -6.712 2.633 0.000) 7.210 6.267 ( 8.683 2.221 0.000) 8.963 6.371 ( 4.546 0.809 0.000) 4.617 6.410 ( -4.430 3.485 0.000) 5.637 6.486 ( -6.792 1.222 0.000) 6.901 6.588 ( 0.530 -9.691 0.000) 9.706 6.597 ( -0.759 -2.373 0.000) 2.492 6.612 ( -0.756 -5.162 0.000) 5.217 6.619 ( -1.566 -1.225 0.000) 1.988 6.667 ( 1.398 -7.763 0.000) 7.888 6.694 ( 0.103 -8.710 0.000) 8.710 6.781 ( 4.783 -12.956 0.000) 13.811 6.821 ( 8.634 -8.373 0.000) 12.027 6.840 ( -0.656 -8.617 0.000) 8.642 7.010 ( -7.687 -7.550 0.000) 10.775 7.023 ( 5.095 -2.200 0.000) 5.550 7.123 ( -4.415 -7.168 0.000) 8.418 7.424 ( 1.231 -0.667 0.000) 1.400 7.449 ( -1.012 -0.843 0.000) 1.317 7.615 ( 0.889 -2.095 0.000) 2.275 7.637 ( -1.018 -1.847 0.000) 2.109 7.677 ( -0.015 -1.460 0.000) 1.460 7.679 ( -0.157 -1.225 0.000) 1.235 7.705 ( 0.689 -1.838 0.000) 1.963 7.726 ( -1.195 -2.190 0.000) 2.495 ======================= Grid point 9 (7/28) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 0.000 4.471 0.000) 4.471 0.719 ( 0.000 11.735 0.000) 11.735 0.768 ( 0.000 4.007 0.000) 4.007 0.801 ( 0.000 6.798 0.000) 6.798 0.857 ( 0.000 3.884 0.000) 3.884 0.884 ( 0.000 7.160 0.000) 7.160 0.933 ( 0.000 2.368 0.000) 2.368 0.985 ( 0.000 9.416 0.000) 9.416 0.987 ( 0.000 5.697 0.000) 5.697 1.016 ( 0.000 6.471 0.000) 6.471 1.064 ( 0.000 5.060 0.000) 5.060 1.070 ( 0.000 5.915 0.000) 5.915 1.094 ( 0.000 3.633 0.000) 3.633 1.106 ( 0.000 2.760 0.000) 2.760 1.107 ( 0.000 0.203 0.000) 0.203 1.137 ( 0.000 1.759 0.000) 1.759 1.149 ( 0.000 -0.524 0.000) 0.524 1.155 ( 0.000 4.273 0.000) 4.273 1.178 ( 0.000 0.053 0.000) 0.053 1.190 ( 0.000 2.507 0.000) 2.507 1.198 ( 0.000 2.124 0.000) 2.124 1.210 ( 0.000 1.469 0.000) 1.469 1.213 ( 0.000 0.336 0.000) 0.336 1.235 ( 0.000 1.955 0.000) 1.955 1.238 ( 0.000 4.314 0.000) 4.314 1.248 ( 0.000 5.917 0.000) 5.917 1.304 ( 0.000 9.295 0.000) 9.295 1.333 ( 0.000 2.920 0.000) 2.920 1.340 ( 0.000 -0.092 0.000) 0.092 1.341 ( 0.000 2.424 0.000) 2.424 1.364 ( 0.000 3.005 0.000) 3.005 1.370 ( 0.000 1.815 0.000) 1.815 1.374 ( 0.000 0.969 0.000) 0.969 1.391 ( 0.000 2.649 0.000) 2.649 1.396 ( 0.000 3.100 0.000) 3.100 1.431 ( 0.000 0.415 0.000) 0.415 1.449 ( 0.000 0.075 0.000) 0.075 1.450 ( 0.000 2.352 0.000) 2.352 1.453 ( 0.000 5.907 0.000) 5.907 1.484 ( 0.000 3.217 0.000) 3.217 1.548 ( 0.000 -0.595 0.000) 0.595 1.551 ( 0.000 0.961 0.000) 0.961 1.552 ( 0.000 -1.160 0.000) 1.160 1.579 ( 0.000 -0.034 0.000) 0.034 1.674 ( 0.000 3.660 0.000) 3.660 1.702 ( 0.000 4.223 0.000) 4.223 1.726 ( 0.000 -0.693 0.000) 0.693 1.731 ( 0.000 -2.888 0.000) 2.888 1.751 ( 0.000 3.097 0.000) 3.097 1.756 ( 0.000 3.590 0.000) 3.590 1.773 ( 0.000 3.945 0.000) 3.945 1.783 ( 0.000 0.957 0.000) 0.957 2.021 ( 0.000 1.329 0.000) 1.329 2.060 ( 0.000 2.715 0.000) 2.715 2.176 ( 0.000 -3.171 0.000) 3.171 2.178 ( 0.000 -7.117 0.000) 7.117 2.232 ( 0.000 12.230 0.000) 12.230 2.278 ( 0.000 6.934 0.000) 6.934 2.322 ( 0.000 4.535 0.000) 4.535 2.355 ( 0.000 5.508 0.000) 5.508 2.371 ( 0.000 6.474 0.000) 6.474 2.415 ( 0.000 2.090 0.000) 2.090 2.434 ( 0.000 2.532 0.000) 2.532 2.443 ( 0.000 3.180 0.000) 3.180 2.582 ( 0.000 4.720 0.000) 4.720 2.609 ( 0.000 5.035 0.000) 5.035 2.676 ( 0.000 0.715 0.000) 0.715 2.693 ( 0.000 -0.511 0.000) 0.511 2.769 ( 0.000 3.929 0.000) 3.929 2.781 ( 0.000 6.065 0.000) 6.065 2.870 ( 0.000 0.218 0.000) 0.218 2.881 ( 0.000 0.795 0.000) 0.795 4.096 ( 0.000 -0.166 0.000) 0.166 4.118 ( 0.000 9.372 0.000) 9.372 4.156 ( 0.000 -12.107 0.000) 12.107 4.188 ( 0.000 -9.747 0.000) 9.747 4.323 ( 0.000 6.171 0.000) 6.171 4.330 ( 0.000 -17.958 0.000) 17.958 4.470 ( 0.000 -6.616 0.000) 6.616 4.512 ( 0.000 -19.377 0.000) 19.377 4.548 ( 0.000 1.344 0.000) 1.344 4.574 ( 0.000 3.611 0.000) 3.611 4.606 ( 0.000 -1.795 0.000) 1.795 4.608 ( 0.000 13.453 0.000) 13.453 4.652 ( 0.000 -7.815 0.000) 7.815 4.704 ( 0.000 -10.043 0.000) 10.043 4.791 ( 0.000 -10.188 0.000) 10.188 4.873 ( 0.000 -4.234 0.000) 4.234 4.954 ( 0.000 -1.984 0.000) 1.984 4.977 ( 0.000 2.058 0.000) 2.058 5.010 ( 0.000 -3.133 0.000) 3.133 5.070 ( 0.000 -7.883 0.000) 7.883 5.101 ( 0.000 5.039 0.000) 5.039 5.127 ( 0.000 -0.667 0.000) 0.667 5.134 ( 0.000 -0.864 0.000) 0.864 5.231 ( 0.000 -1.464 0.000) 1.464 5.233 ( 0.000 1.769 0.000) 1.769 5.325 ( 0.000 7.599 0.000) 7.599 5.378 ( 0.000 6.209 0.000) 6.209 5.380 ( 0.000 3.943 0.000) 3.943 5.427 ( 0.000 5.345 0.000) 5.345 5.443 ( 0.000 3.040 0.000) 3.040 5.557 ( 0.000 10.746 0.000) 10.746 5.692 ( 0.000 6.597 0.000) 6.597 5.781 ( 0.000 6.476 0.000) 6.476 6.016 ( 0.000 0.904 0.000) 0.904 6.060 ( 0.000 -1.544 0.000) 1.544 6.087 ( 0.000 -12.022 0.000) 12.022 6.112 ( 0.000 0.851 0.000) 0.851 6.268 ( 0.000 -14.416 0.000) 14.416 6.310 ( 0.000 12.854 0.000) 12.854 6.422 ( 0.000 0.162 0.000) 0.162 6.429 ( 0.000 -10.554 0.000) 10.554 6.443 ( 0.000 -10.451 0.000) 10.451 6.464 ( 0.000 -12.053 0.000) 12.053 6.508 ( 0.000 -9.659 0.000) 9.659 6.521 ( 0.000 3.590 0.000) 3.590 6.541 ( 0.000 -1.330 0.000) 1.330 6.612 ( 0.000 -1.686 0.000) 1.686 6.652 ( 0.000 -3.454 0.000) 3.454 6.710 ( 0.000 -3.744 0.000) 3.744 6.844 ( 0.000 -16.767 0.000) 16.767 6.863 ( 0.000 -19.326 0.000) 19.326 6.956 ( 0.000 0.088 0.000) 0.088 7.420 ( 0.000 1.819 0.000) 1.819 7.451 ( 0.000 0.477 0.000) 0.477 7.583 ( 0.000 0.225 0.000) 0.225 7.618 ( 0.000 -1.609 0.000) 1.609 7.639 ( 0.000 -1.632 0.000) 1.632 7.669 ( 0.000 0.572 0.000) 0.572 7.693 ( 0.000 1.100 0.000) 1.100 7.703 ( 0.000 -1.352 0.000) 1.352 ======================= Grid point 10 (8/28) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 4.907 9.117 0.000) 10.354 0.736 ( 1.829 11.226 0.000) 11.374 0.775 ( -2.586 9.064 0.000) 9.426 0.800 ( 2.711 3.889 0.000) 4.741 0.803 ( -4.629 7.922 0.000) 9.175 0.857 ( -2.575 5.582 0.000) 6.147 0.933 ( -2.548 6.474 0.000) 6.958 0.935 ( -2.571 7.639 0.000) 8.060 0.988 ( 2.324 3.111 0.000) 3.883 0.998 ( 1.434 7.048 0.000) 7.192 1.048 ( -1.474 5.401 0.000) 5.598 1.060 ( -2.742 1.962 0.000) 3.372 1.107 ( 1.420 3.859 0.000) 4.112 1.116 ( 0.710 2.834 0.000) 2.921 1.129 ( -0.682 1.721 0.000) 1.851 1.140 ( -2.475 3.907 0.000) 4.625 1.142 ( 0.525 2.512 0.000) 2.567 1.143 ( 0.139 2.222 0.000) 2.227 1.165 ( 1.442 2.588 0.000) 2.962 1.186 ( 0.686 1.391 0.000) 1.551 1.186 ( -0.657 3.310 0.000) 3.375 1.205 ( -0.848 2.061 0.000) 2.229 1.228 ( 1.557 0.618 0.000) 1.675 1.236 ( 0.281 2.984 0.000) 2.997 1.243 ( 0.952 2.705 0.000) 2.867 1.261 ( -0.403 4.115 0.000) 4.135 1.308 ( -0.435 3.720 0.000) 3.746 1.315 ( -1.471 3.261 0.000) 3.577 1.351 ( 0.923 0.097 0.000) 0.928 1.362 ( -0.441 2.915 0.000) 2.948 1.369 ( 1.358 3.095 0.000) 3.380 1.370 ( -0.044 1.880 0.000) 1.880 1.375 ( -0.538 1.743 0.000) 1.824 1.381 ( -0.098 2.550 0.000) 2.552 1.423 ( 2.768 4.152 0.000) 4.990 1.435 ( 0.508 0.290 0.000) 0.584 1.447 ( -0.308 -0.283 0.000) 0.418 1.451 ( -0.116 3.544 0.000) 3.546 1.473 ( 1.231 1.701 0.000) 2.100 1.484 ( -0.031 2.271 0.000) 2.271 1.551 ( 0.850 0.897 0.000) 1.236 1.559 ( 0.442 -0.085 0.000) 0.450 1.565 ( 0.656 -0.174 0.000) 0.679 1.582 ( -0.199 0.055 0.000) 0.206 1.664 ( -0.435 3.270 0.000) 3.299 1.680 ( -1.873 3.765 0.000) 4.205 1.728 ( 0.242 -0.768 0.000) 0.805 1.734 ( -0.121 -1.624 0.000) 1.628 1.754 ( 0.385 3.131 0.000) 3.155 1.760 ( 0.412 2.741 0.000) 2.771 1.763 ( -0.603 4.097 0.000) 4.141 1.774 ( -0.779 1.114 0.000) 1.360 2.030 ( 0.815 2.008 0.000) 2.168 2.049 ( -0.942 2.590 0.000) 2.756 2.178 ( 0.200 -4.359 0.000) 4.363 2.180 ( 0.069 -6.779 0.000) 6.780 2.237 ( 0.682 12.459 0.000) 12.477 2.261 ( -1.447 9.425 0.000) 9.536 2.335 ( 0.997 4.686 0.000) 4.791 2.351 ( -0.462 5.025 0.000) 5.046 2.387 ( 1.470 5.005 0.000) 5.217 2.419 ( -1.401 3.075 0.000) 3.380 2.421 ( 0.550 2.209 0.000) 2.276 2.435 ( -0.723 2.717 0.000) 2.812 2.586 ( 0.319 5.214 0.000) 5.224 2.597 ( -0.791 5.335 0.000) 5.394 2.682 ( 0.588 0.405 0.000) 0.714 2.694 ( -0.275 -0.244 0.000) 0.368 2.772 ( 0.359 5.075 0.000) 5.088 2.779 ( -0.201 5.931 0.000) 5.935 2.871 ( 0.178 0.485 0.000) 0.516 2.877 ( -0.368 0.756 0.000) 0.841 4.098 ( 0.213 -0.426 0.000) 0.476 4.107 ( -0.618 3.178 0.000) 3.238 4.216 ( 3.363 10.254 0.000) 10.792 4.274 ( 8.941 -21.297 0.000) 23.097 4.283 ( -3.222 5.944 0.000) 6.761 4.374 ( 5.015 -12.266 0.000) 13.251 4.434 ( -4.734 -7.367 0.000) 8.757 4.472 ( -1.764 -6.411 0.000) 6.649 4.511 ( -1.705 6.950 0.000) 7.156 4.529 ( -5.271 7.553 0.000) 9.211 4.607 ( 1.112 -3.506 0.000) 3.678 4.643 ( -2.207 -5.708 0.000) 6.119 4.710 ( 5.102 -9.659 0.000) 10.924 4.746 ( 3.553 -10.899 0.000) 11.463 4.819 ( 1.962 -8.944 0.000) 9.157 4.853 ( -2.100 -9.502 0.000) 9.731 4.951 ( -0.470 -2.116 0.000) 2.168 4.968 ( -3.030 -1.544 0.000) 3.401 5.013 ( 1.878 0.503 0.000) 1.944 5.036 ( -1.027 -1.438 0.000) 1.767 5.117 ( -0.293 -1.978 0.000) 1.999 5.126 ( -1.175 -2.806 0.000) 3.042 5.148 ( -1.347 2.696 0.000) 3.014 5.171 ( -4.039 2.851 0.000) 4.944 5.193 ( 7.201 6.864 0.000) 9.948 5.358 ( -4.063 7.643 0.000) 8.656 5.394 ( 3.994 4.517 0.000) 6.030 5.449 ( -1.308 2.173 0.000) 2.536 5.457 ( 6.648 3.351 0.000) 7.444 5.486 ( 5.507 4.643 0.000) 7.203 5.528 ( -0.164 4.150 0.000) 4.153 5.686 ( 0.193 3.421 0.000) 3.427 5.689 ( -14.350 5.415 0.000) 15.337 5.748 ( -6.452 -0.827 0.000) 6.505 5.912 ( -7.741 3.216 0.000) 8.382 5.944 ( -8.320 -2.521 0.000) 8.693 6.315 ( 8.703 -11.409 0.000) 14.349 6.353 ( 6.758 -3.384 0.000) 7.558 6.396 ( -1.447 -10.597 0.000) 10.695 6.449 ( 2.757 2.199 0.000) 3.526 6.479 ( -4.497 0.806 0.000) 4.568 6.489 ( 4.129 -10.313 0.000) 11.109 6.492 ( 1.325 -7.224 0.000) 7.345 6.505 ( 4.402 -7.863 0.000) 9.011 6.513 ( -2.230 0.968 0.000) 2.432 6.522 ( 5.210 -5.326 0.000) 7.450 6.599 ( -2.356 -1.674 0.000) 2.890 6.622 ( -5.697 -12.645 0.000) 13.869 6.671 ( 2.457 -3.518 0.000) 4.292 6.776 ( -6.076 -12.988 0.000) 14.339 6.928 ( 3.796 -8.745 0.000) 9.533 6.966 ( 0.026 -2.269 0.000) 2.269 7.429 ( 0.816 1.392 0.000) 1.613 7.445 ( -0.619 0.718 0.000) 0.947 7.594 ( 0.927 0.166 0.000) 0.941 7.612 ( -0.677 -0.702 0.000) 0.975 7.647 ( 0.752 -1.416 0.000) 1.603 7.663 ( -0.668 -0.456 0.000) 0.809 7.697 ( 0.349 0.896 0.000) 0.962 7.702 ( -0.107 -0.078 0.000) 0.133 ======================= Grid point 12 (9/28) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 0.000 8.829 0.000) 8.829 0.851 ( 0.000 4.118 0.000) 4.118 0.896 ( 0.000 2.281 0.000) 2.281 0.929 ( 0.000 2.737 0.000) 2.737 0.939 ( 0.000 9.180 0.000) 9.180 0.969 ( 0.000 1.184 0.000) 1.184 1.020 ( 0.000 5.847 0.000) 5.847 1.080 ( 0.000 1.860 0.000) 1.860 1.101 ( 0.000 2.516 0.000) 2.516 1.108 ( 0.000 1.565 0.000) 1.565 1.129 ( 0.000 1.950 0.000) 1.950 1.130 ( 0.000 0.339 0.000) 0.339 1.145 ( 0.000 1.592 0.000) 1.592 1.150 ( 0.000 2.262 0.000) 2.262 1.156 ( 0.000 3.568 0.000) 3.568 1.184 ( 0.000 5.409 0.000) 5.409 1.198 ( 0.000 4.029 0.000) 4.029 1.206 ( 0.000 2.855 0.000) 2.855 1.212 ( 0.000 0.802 0.000) 0.802 1.224 ( 0.000 1.040 0.000) 1.040 1.251 ( 0.000 4.213 0.000) 4.213 1.263 ( 0.000 4.082 0.000) 4.082 1.269 ( 0.000 2.362 0.000) 2.362 1.291 ( 0.000 3.437 0.000) 3.437 1.307 ( 0.000 1.960 0.000) 1.960 1.321 ( 0.000 -0.852 0.000) 0.852 1.368 ( 0.000 5.514 0.000) 5.514 1.376 ( 0.000 1.374 0.000) 1.374 1.378 ( 0.000 -0.213 0.000) 0.213 1.393 ( 0.000 -1.046 0.000) 1.046 1.404 ( 0.000 1.630 0.000) 1.630 1.410 ( 0.000 1.886 0.000) 1.886 1.412 ( 0.000 3.627 0.000) 3.627 1.416 ( 0.000 1.352 0.000) 1.352 1.448 ( 0.000 -0.250 0.000) 0.250 1.449 ( 0.000 -0.259 0.000) 0.259 1.483 ( 0.000 1.254 0.000) 1.254 1.488 ( 0.000 4.832 0.000) 4.832 1.529 ( 0.000 0.465 0.000) 0.465 1.544 ( 0.000 0.788 0.000) 0.788 1.553 ( 0.000 1.901 0.000) 1.901 1.561 ( 0.000 -1.594 0.000) 1.594 1.570 ( 0.000 1.410 0.000) 1.410 1.577 ( 0.000 5.659 0.000) 5.659 1.659 ( 0.000 -3.897 0.000) 3.897 1.680 ( 0.000 -2.920 0.000) 2.920 1.714 ( 0.000 0.302 0.000) 0.302 1.715 ( 0.000 -2.637 0.000) 2.637 1.782 ( 0.000 -0.392 0.000) 0.392 1.792 ( 0.000 -1.083 0.000) 1.083 1.803 ( 0.000 0.367 0.000) 0.367 1.815 ( 0.000 0.255 0.000) 0.255 1.988 ( 0.000 -10.040 0.000) 10.040 1.996 ( 0.000 -7.081 0.000) 7.081 2.008 ( 0.000 -3.143 0.000) 3.143 2.059 ( 0.000 -7.849 0.000) 7.849 2.298 ( 0.000 -3.160 0.000) 3.160 2.389 ( 0.000 -2.562 0.000) 2.562 2.390 ( 0.000 3.667 0.000) 3.667 2.416 ( 0.000 -0.091 0.000) 0.091 2.462 ( 0.000 7.860 0.000) 7.860 2.474 ( 0.000 0.307 0.000) 0.307 2.481 ( 0.000 2.756 0.000) 2.756 2.509 ( 0.000 5.717 0.000) 5.717 2.730 ( 0.000 4.716 0.000) 4.716 2.755 ( 0.000 6.736 0.000) 6.736 2.757 ( 0.000 8.820 0.000) 8.820 2.778 ( 0.000 9.926 0.000) 9.926 2.895 ( 0.000 7.624 0.000) 7.624 2.924 ( 0.000 3.648 0.000) 3.648 2.938 ( 0.000 7.107 0.000) 7.107 2.948 ( 0.000 9.277 0.000) 9.277 3.799 ( 0.000 -6.010 0.000) 6.010 3.976 ( 0.000 -7.598 0.000) 7.598 4.110 ( 0.000 1.706 0.000) 1.706 4.206 ( 0.000 -8.951 0.000) 8.951 4.276 ( 0.000 2.413 0.000) 2.413 4.281 ( 0.000 2.108 0.000) 2.108 4.344 ( 0.000 -3.927 0.000) 3.927 4.422 ( 0.000 -1.618 0.000) 1.618 4.445 ( 0.000 -7.816 0.000) 7.816 4.485 ( 0.000 -2.095 0.000) 2.095 4.575 ( 0.000 -8.413 0.000) 8.413 4.656 ( 0.000 0.795 0.000) 0.795 4.683 ( 0.000 4.524 0.000) 4.524 4.695 ( 0.000 -3.805 0.000) 3.805 4.801 ( 0.000 11.838 0.000) 11.838 4.855 ( 0.000 7.520 0.000) 7.520 4.902 ( 0.000 -3.132 0.000) 3.132 4.933 ( 0.000 -4.433 0.000) 4.433 4.975 ( 0.000 -1.062 0.000) 1.062 4.989 ( 0.000 -1.901 0.000) 1.901 5.051 ( 0.000 -5.733 0.000) 5.733 5.064 ( 0.000 -2.846 0.000) 2.846 5.148 ( 0.000 -3.358 0.000) 3.358 5.185 ( 0.000 -5.494 0.000) 5.494 5.200 ( 0.000 1.774 0.000) 1.774 5.384 ( 0.000 -4.407 0.000) 4.407 5.413 ( 0.000 -4.332 0.000) 4.332 5.444 ( 0.000 3.443 0.000) 3.443 5.514 ( 0.000 1.759 0.000) 1.759 5.526 ( 0.000 2.453 0.000) 2.453 5.689 ( 0.000 2.614 0.000) 2.614 5.700 ( 0.000 -13.826 0.000) 13.826 5.779 ( 0.000 2.401 0.000) 2.401 5.823 ( 0.000 -8.405 0.000) 8.405 5.895 ( 0.000 -16.683 0.000) 16.683 5.928 ( 0.000 -9.870 0.000) 9.870 6.134 ( 0.000 7.817 0.000) 7.817 6.177 ( 0.000 4.582 0.000) 4.582 6.204 ( 0.000 -10.890 0.000) 10.890 6.224 ( 0.000 -11.252 0.000) 11.252 6.255 ( 0.000 -7.002 0.000) 7.002 6.289 ( 0.000 -9.980 0.000) 9.980 6.374 ( 0.000 -21.578 0.000) 21.578 6.412 ( 0.000 -21.582 0.000) 21.582 6.545 ( 0.000 -1.086 0.000) 1.086 6.599 ( 0.000 12.000 0.000) 12.000 6.600 ( 0.000 12.321 0.000) 12.321 6.608 ( 0.000 1.601 0.000) 1.601 6.671 ( 0.000 4.839 0.000) 4.839 6.707 ( 0.000 3.133 0.000) 3.133 6.708 ( 0.000 7.368 0.000) 7.368 6.963 ( 0.000 0.564 0.000) 0.564 7.484 ( 0.000 2.674 0.000) 2.674 7.491 ( 0.000 5.021 0.000) 5.021 7.589 ( 0.000 -1.056 0.000) 1.056 7.611 ( 0.000 -1.119 0.000) 1.119 7.616 ( 0.000 2.767 0.000) 2.767 7.684 ( 0.000 -0.638 0.000) 0.638 7.699 ( 0.000 2.068 0.000) 2.068 7.730 ( 0.000 2.001 0.000) 2.001 ======================= Grid point 13 (10/28) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 3.182 4.786 0.000) 5.748 0.878 ( -2.299 1.561 0.000) 2.779 0.889 ( 2.908 4.335 0.000) 5.220 0.925 ( -0.404 3.568 0.000) 3.591 0.941 ( 0.173 8.107 0.000) 8.109 0.952 ( -1.063 4.424 0.000) 4.550 1.036 ( 1.166 3.938 0.000) 4.107 1.060 ( -1.583 2.784 0.000) 3.202 1.083 ( -1.511 4.869 0.000) 5.098 1.095 ( -2.156 3.686 0.000) 4.270 1.114 ( 0.542 2.532 0.000) 2.589 1.115 ( 0.297 1.964 0.000) 1.986 1.150 ( 0.336 2.411 0.000) 2.434 1.161 ( -0.163 1.213 0.000) 1.224 1.168 ( 1.438 1.386 0.000) 1.997 1.191 ( -0.708 1.801 0.000) 1.935 1.218 ( 1.187 4.321 0.000) 4.481 1.219 ( 0.626 2.887 0.000) 2.954 1.223 ( 1.638 2.334 0.000) 2.851 1.233 ( -0.007 2.953 0.000) 2.953 1.245 ( -1.310 3.724 0.000) 3.948 1.259 ( 1.779 3.081 0.000) 3.558 1.260 ( -1.473 2.456 0.000) 2.864 1.288 ( -0.892 1.110 0.000) 1.424 1.300 ( 0.951 2.430 0.000) 2.610 1.332 ( -1.512 2.557 0.000) 2.970 1.352 ( 1.103 1.152 0.000) 1.595 1.370 ( -0.961 1.166 0.000) 1.511 1.372 ( 0.172 1.809 0.000) 1.817 1.395 ( 0.475 0.324 0.000) 0.574 1.398 ( -0.447 0.116 0.000) 0.462 1.414 ( 0.221 1.289 0.000) 1.307 1.417 ( -0.158 2.187 0.000) 2.193 1.422 ( -0.498 1.531 0.000) 1.610 1.437 ( -0.266 0.024 0.000) 0.267 1.443 ( -0.370 1.690 0.000) 1.730 1.492 ( 0.907 0.447 0.000) 1.011 1.498 ( 0.497 2.185 0.000) 2.241 1.523 ( -0.304 1.676 0.000) 1.704 1.531 ( -1.182 3.259 0.000) 3.466 1.563 ( 0.164 -1.241 0.000) 1.252 1.564 ( 0.360 0.682 0.000) 0.771 1.572 ( 1.262 1.676 0.000) 2.098 1.589 ( 0.174 3.264 0.000) 3.268 1.666 ( 0.546 -3.611 0.000) 3.652 1.675 ( -0.363 -3.287 0.000) 3.307 1.710 ( -0.227 0.507 0.000) 0.556 1.712 ( -0.331 -0.839 0.000) 0.902 1.780 ( -0.028 -0.681 0.000) 0.682 1.786 ( -0.512 -0.990 0.000) 1.115 1.808 ( 0.342 0.577 0.000) 0.671 1.813 ( -0.191 0.502 0.000) 0.537 1.993 ( -0.035 -6.670 0.000) 6.670 1.997 ( -0.620 -4.849 0.000) 4.888 2.010 ( 1.746 -9.111 0.000) 9.277 2.046 ( -1.397 -7.860 0.000) 7.983 2.329 ( 2.764 -2.652 0.000) 3.831 2.383 ( -1.837 -0.244 0.000) 1.853 2.404 ( 1.271 -2.310 0.000) 2.637 2.411 ( 0.435 2.026 0.000) 2.072 2.449 ( -0.983 7.061 0.000) 7.129 2.455 ( -1.521 1.043 0.000) 1.845 2.484 ( 0.470 3.714 0.000) 3.744 2.499 ( -0.829 5.135 0.000) 5.201 2.739 ( 0.796 5.088 0.000) 5.150 2.752 ( -0.374 6.373 0.000) 6.384 2.764 ( 0.478 9.665 0.000) 9.676 2.773 ( -0.410 9.873 0.000) 9.882 2.908 ( 1.129 6.549 0.000) 6.646 2.929 ( -0.851 6.886 0.000) 6.938 2.936 ( 0.915 5.827 0.000) 5.898 2.948 ( -0.192 8.105 0.000) 8.107 3.941 ( 12.723 -7.416 0.000) 14.727 4.084 ( -0.406 -0.558 0.000) 0.690 4.104 ( 8.426 -8.917 0.000) 12.268 4.177 ( 0.287 2.088 0.000) 2.108 4.238 ( -9.014 -6.950 0.000) 11.383 4.355 ( -1.760 -2.429 0.000) 2.999 4.366 ( 0.937 -5.696 0.000) 5.772 4.372 ( 1.541 3.994 0.000) 4.281 4.440 ( 0.955 -4.744 0.000) 4.840 4.500 ( 1.644 -4.987 0.000) 5.251 4.528 ( -2.556 -9.866 0.000) 10.192 4.597 ( -7.532 -0.521 0.000) 7.550 4.689 ( 2.183 4.160 0.000) 4.698 4.710 ( 2.544 5.092 0.000) 5.692 4.785 ( -1.643 5.580 0.000) 5.817 4.813 ( -3.269 5.027 0.000) 5.996 4.907 ( 0.835 -1.841 0.000) 2.021 4.922 ( -0.655 -3.938 0.000) 3.993 5.004 ( 0.690 -2.263 0.000) 2.366 5.023 ( 1.176 -1.298 0.000) 1.751 5.033 ( 1.628 -2.719 0.000) 3.169 5.052 ( -0.842 -0.925 0.000) 1.250 5.139 ( -1.203 -4.088 0.000) 4.261 5.151 ( -2.426 -4.608 0.000) 5.208 5.292 ( 8.980 2.455 0.000) 9.310 5.398 ( -0.614 -6.807 0.000) 6.835 5.411 ( 2.195 -7.178 0.000) 7.506 5.500 ( -4.727 1.071 0.000) 4.847 5.502 ( 4.163 5.424 0.000) 6.837 5.596 ( 7.368 2.662 0.000) 7.834 5.598 ( -7.171 5.003 0.000) 8.744 5.690 ( 0.653 -4.751 0.000) 4.796 5.728 ( -1.919 1.642 0.000) 2.526 5.765 ( -6.584 -2.969 0.000) 7.223 5.843 ( -4.311 -5.350 0.000) 6.871 5.900 ( -4.141 -7.970 0.000) 8.982 6.077 ( -0.296 -4.365 0.000) 4.375 6.123 ( 0.871 -5.890 0.000) 5.954 6.154 ( -4.254 -14.478 0.000) 15.090 6.247 ( -7.616 -18.235 0.000) 19.762 6.265 ( 1.340 -8.566 0.000) 8.670 6.301 ( -3.291 -13.377 0.000) 13.776 6.326 ( 1.618 -10.129 0.000) 10.257 6.332 ( 1.957 -9.531 0.000) 9.730 6.606 ( 1.400 4.038 0.000) 4.274 6.611 ( 0.597 9.115 0.000) 9.134 6.629 ( 1.409 8.372 0.000) 8.490 6.631 ( 1.440 2.954 0.000) 3.286 6.686 ( 2.195 4.287 0.000) 4.816 6.714 ( -0.056 5.848 0.000) 5.848 6.825 ( 7.715 -1.911 0.000) 7.949 6.938 ( -3.115 -0.762 0.000) 3.207 7.484 ( 0.042 3.057 0.000) 3.058 7.487 ( -0.248 4.185 0.000) 4.193 7.604 ( 1.177 -0.032 0.000) 1.178 7.619 ( -0.094 2.040 0.000) 2.042 7.628 ( 1.535 -0.378 0.000) 1.581 7.662 ( -1.577 0.389 0.000) 1.625 7.711 ( 0.649 0.545 0.000) 0.847 7.724 ( -0.545 1.228 0.000) 1.343 ======================= Grid point 15 (11/28) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 0.000 -2.146 0.000) 2.146 0.918 ( 0.000 -3.307 0.000) 3.307 0.933 ( 0.000 3.780 0.000) 3.780 0.950 ( 0.000 6.784 0.000) 6.784 1.015 ( 0.000 2.981 0.000) 2.981 1.057 ( 0.000 2.060 0.000) 2.060 1.079 ( 0.000 -0.475 0.000) 0.475 1.088 ( 0.000 0.752 0.000) 0.752 1.130 ( 0.000 0.271 0.000) 0.271 1.144 ( 0.000 1.314 0.000) 1.314 1.157 ( 0.000 3.115 0.000) 3.115 1.169 ( 0.000 3.146 0.000) 3.146 1.183 ( 0.000 1.344 0.000) 1.344 1.203 ( 0.000 2.209 0.000) 2.209 1.205 ( 0.000 1.238 0.000) 1.238 1.218 ( 0.000 -0.467 0.000) 0.467 1.268 ( 0.000 2.522 0.000) 2.522 1.270 ( 0.000 1.411 0.000) 1.411 1.274 ( 0.000 3.309 0.000) 3.309 1.278 ( 0.000 -0.278 0.000) 0.278 1.291 ( 0.000 -0.899 0.000) 0.899 1.295 ( 0.000 5.060 0.000) 5.060 1.306 ( 0.000 0.978 0.000) 0.978 1.332 ( 0.000 -1.068 0.000) 1.068 1.335 ( 0.000 2.081 0.000) 2.081 1.335 ( 0.000 1.303 0.000) 1.303 1.371 ( 0.000 -1.168 0.000) 1.168 1.378 ( 0.000 1.467 0.000) 1.467 1.399 ( 0.000 -1.730 0.000) 1.730 1.407 ( 0.000 1.291 0.000) 1.291 1.418 ( 0.000 -0.484 0.000) 0.484 1.428 ( 0.000 -0.943 0.000) 0.943 1.435 ( 0.000 2.125 0.000) 2.125 1.456 ( 0.000 3.539 0.000) 3.539 1.465 ( 0.000 1.910 0.000) 1.910 1.497 ( 0.000 -0.784 0.000) 0.784 1.506 ( 0.000 4.131 0.000) 4.131 1.510 ( 0.000 -1.556 0.000) 1.556 1.532 ( 0.000 -0.390 0.000) 0.390 1.557 ( 0.000 -0.481 0.000) 0.481 1.577 ( 0.000 0.536 0.000) 0.536 1.583 ( 0.000 2.456 0.000) 2.456 1.610 ( 0.000 -2.898 0.000) 2.898 1.612 ( 0.000 3.288 0.000) 3.288 1.621 ( 0.000 1.803 0.000) 1.803 1.637 ( 0.000 -4.012 0.000) 4.012 1.689 ( 0.000 4.299 0.000) 4.299 1.695 ( 0.000 -1.856 0.000) 1.856 1.744 ( 0.000 -2.747 0.000) 2.747 1.747 ( 0.000 -2.338 0.000) 2.338 1.773 ( 0.000 -2.410 0.000) 2.410 1.783 ( 0.000 -3.254 0.000) 3.254 1.808 ( 0.000 -6.741 0.000) 6.741 1.836 ( 0.000 -7.266 0.000) 7.266 1.875 ( 0.000 -9.284 0.000) 9.284 1.897 ( 0.000 -6.494 0.000) 6.494 2.284 ( 0.000 1.546 0.000) 1.546 2.350 ( 0.000 -1.143 0.000) 1.143 2.399 ( 0.000 -0.551 0.000) 0.551 2.423 ( 0.000 -0.471 0.000) 0.471 2.492 ( 0.000 2.034 0.000) 2.034 2.525 ( 0.000 1.283 0.000) 1.283 2.557 ( 0.000 2.357 0.000) 2.357 2.578 ( 0.000 1.460 0.000) 1.460 2.860 ( 0.000 6.694 0.000) 6.694 2.904 ( 0.000 6.219 0.000) 6.219 2.918 ( 0.000 5.540 0.000) 5.540 2.928 ( 0.000 4.946 0.000) 4.946 3.017 ( 0.000 4.576 0.000) 4.576 3.035 ( 0.000 5.037 0.000) 5.037 3.104 ( 0.000 6.849 0.000) 6.849 3.114 ( 0.000 6.111 0.000) 6.111 3.917 ( 0.000 14.869 0.000) 14.869 3.984 ( 0.000 7.140 0.000) 7.140 4.119 ( 0.000 -3.872 0.000) 3.872 4.124 ( 0.000 -3.001 0.000) 3.001 4.220 ( 0.000 -2.055 0.000) 2.055 4.300 ( 0.000 1.564 0.000) 1.564 4.322 ( 0.000 2.750 0.000) 2.750 4.329 ( 0.000 3.705 0.000) 3.705 4.379 ( 0.000 -4.853 0.000) 4.853 4.503 ( 0.000 2.744 0.000) 2.744 4.522 ( 0.000 3.321 0.000) 3.321 4.689 ( 0.000 -5.193 0.000) 5.193 4.751 ( 0.000 5.307 0.000) 5.307 4.755 ( 0.000 4.291 0.000) 4.291 4.809 ( 0.000 -6.440 0.000) 6.440 4.827 ( 0.000 -3.935 0.000) 3.935 4.879 ( 0.000 -2.343 0.000) 2.343 4.904 ( 0.000 -6.776 0.000) 6.776 4.934 ( 0.000 1.183 0.000) 1.183 4.970 ( 0.000 -7.084 0.000) 7.084 4.997 ( 0.000 3.333 0.000) 3.333 5.021 ( 0.000 -0.989 0.000) 0.989 5.071 ( 0.000 -5.825 0.000) 5.825 5.077 ( 0.000 -1.321 0.000) 1.321 5.240 ( 0.000 -5.581 0.000) 5.581 5.281 ( 0.000 -3.550 0.000) 3.550 5.286 ( 0.000 5.411 0.000) 5.411 5.310 ( 0.000 -11.917 0.000) 11.917 5.429 ( 0.000 -9.334 0.000) 9.334 5.497 ( 0.000 1.711 0.000) 1.711 5.502 ( 0.000 -13.081 0.000) 13.081 5.620 ( 0.000 -8.856 0.000) 8.856 5.706 ( 0.000 4.392 0.000) 4.392 5.763 ( 0.000 -6.352 0.000) 6.352 5.812 ( 0.000 -2.814 0.000) 2.814 5.822 ( 0.000 2.602 0.000) 2.602 5.858 ( 0.000 -18.928 0.000) 18.928 5.925 ( 0.000 -15.433 0.000) 15.433 6.074 ( 0.000 -7.356 0.000) 7.356 6.078 ( 0.000 -7.818 0.000) 7.818 6.099 ( 0.000 -6.077 0.000) 6.077 6.120 ( 0.000 -4.376 0.000) 4.376 6.306 ( 0.000 6.143 0.000) 6.143 6.316 ( 0.000 5.426 0.000) 5.426 6.551 ( 0.000 1.027 0.000) 1.027 6.605 ( 0.000 -1.072 0.000) 1.072 6.792 ( 0.000 5.202 0.000) 5.202 6.803 ( 0.000 7.178 0.000) 7.178 6.806 ( 0.000 4.428 0.000) 4.428 6.810 ( 0.000 7.645 0.000) 7.645 6.853 ( 0.000 5.660 0.000) 5.660 6.970 ( 0.000 -0.140 0.000) 0.140 7.552 ( 0.000 3.633 0.000) 3.633 7.576 ( 0.000 -0.204 0.000) 0.204 7.592 ( 0.000 -0.658 0.000) 0.658 7.610 ( 0.000 5.962 0.000) 5.962 7.656 ( 0.000 -0.614 0.000) 0.614 7.693 ( 0.000 2.655 0.000) 2.655 7.738 ( 0.000 1.284 0.000) 1.284 7.754 ( 0.000 -0.071 0.000) 0.071 ======================= Grid point 16 (12/28) ======================= q-point: ( 0.33 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 0.141 -0.079 0.000) 0.162 0.905 ( -1.705 4.055 0.000) 4.399 0.947 ( 1.569 -1.067 0.000) 1.897 0.960 ( 0.245 2.516 0.000) 2.528 1.024 ( 0.831 2.558 0.000) 2.689 1.044 ( -1.029 2.033 0.000) 2.278 1.081 ( 0.133 -0.078 0.000) 0.154 1.086 ( -0.237 0.177 0.000) 0.296 1.128 ( 0.419 0.461 0.000) 0.623 1.144 ( 0.517 0.429 0.000) 0.671 1.151 ( -1.414 1.715 0.000) 2.223 1.167 ( -1.047 1.983 0.000) 2.242 1.181 ( 1.014 1.849 0.000) 2.109 1.199 ( -0.464 1.933 0.000) 1.988 1.204 ( 0.715 1.927 0.000) 2.055 1.215 ( -0.345 0.176 0.000) 0.387 1.266 ( -1.379 -1.392 0.000) 1.959 1.268 ( -1.186 -0.391 0.000) 1.249 1.271 ( 0.899 2.396 0.000) 2.559 1.279 ( 0.389 2.555 0.000) 2.584 1.298 ( 0.459 2.435 0.000) 2.478 1.302 ( 0.087 1.700 0.000) 1.702 1.316 ( 0.629 5.173 0.000) 5.211 1.324 ( -0.622 3.138 0.000) 3.199 1.343 ( 1.712 -0.518 0.000) 1.788 1.346 ( 0.722 -0.743 0.000) 1.036 1.374 ( 0.195 -0.358 0.000) 0.408 1.380 ( 0.813 -0.320 0.000) 0.874 1.388 ( -0.649 0.520 0.000) 0.831 1.402 ( -0.800 0.982 0.000) 1.266 1.414 ( -1.123 -0.675 0.000) 1.310 1.415 ( -1.511 2.264 0.000) 2.722 1.426 ( 0.680 0.182 0.000) 0.704 1.444 ( -1.188 2.946 0.000) 3.176 1.470 ( 0.751 1.295 0.000) 1.497 1.488 ( -0.850 0.346 0.000) 0.918 1.517 ( 0.590 2.188 0.000) 2.266 1.519 ( 0.305 -0.581 0.000) 0.656 1.540 ( 0.745 0.214 0.000) 0.775 1.547 ( -0.085 1.560 0.000) 1.563 1.579 ( 0.822 -2.337 0.000) 2.478 1.597 ( -0.895 -2.038 0.000) 2.226 1.604 ( -0.210 1.372 0.000) 1.388 1.605 ( -0.543 1.878 0.000) 1.955 1.631 ( 1.845 2.847 0.000) 3.393 1.656 ( 1.276 -2.478 0.000) 2.787 1.672 ( -1.473 2.333 0.000) 2.759 1.687 ( -1.121 -2.636 0.000) 2.864 1.741 ( -0.128 -2.583 0.000) 2.586 1.743 ( -0.304 -2.221 0.000) 2.242 1.780 ( 0.458 -2.684 0.000) 2.723 1.785 ( 0.030 -2.941 0.000) 2.941 1.830 ( 2.621 -7.125 0.000) 7.592 1.850 ( 0.738 -6.315 0.000) 6.358 1.862 ( -0.690 -7.275 0.000) 7.307 1.883 ( -1.834 -7.189 0.000) 7.419 2.310 ( 2.467 0.847 0.000) 2.608 2.366 ( 1.529 -1.274 0.000) 1.991 2.367 ( -2.748 -0.183 0.000) 2.754 2.403 ( -1.825 -1.193 0.000) 2.180 2.505 ( 1.380 2.543 0.000) 2.893 2.537 ( 1.105 1.404 0.000) 1.786 2.539 ( -1.628 2.498 0.000) 2.982 2.563 ( -1.277 1.452 0.000) 1.933 2.871 ( 1.040 6.770 0.000) 6.849 2.894 ( -0.972 6.315 0.000) 6.389 2.935 ( 0.494 5.364 0.000) 5.387 2.935 ( 0.789 5.734 0.000) 5.788 3.023 ( 1.552 5.070 0.000) 5.302 3.063 ( 1.983 4.513 0.000) 4.929 3.073 ( -2.605 6.177 0.000) 6.704 3.100 ( -1.456 5.376 0.000) 5.570 3.966 ( 5.254 7.497 0.000) 9.154 4.045 ( 4.942 3.029 0.000) 5.797 4.089 ( -3.078 -4.428 0.000) 5.393 4.120 ( -4.124 0.529 0.000) 4.158 4.233 ( 1.975 -3.796 0.000) 4.279 4.237 ( -2.269 4.191 0.000) 4.766 4.329 ( -0.611 0.712 0.000) 0.939 4.364 ( 3.478 0.721 0.000) 3.552 4.375 ( 0.757 -3.077 0.000) 3.169 4.457 ( -4.577 1.166 0.000) 4.724 4.527 ( 0.467 2.275 0.000) 2.322 4.589 ( -6.880 -2.480 0.000) 7.313 4.765 ( 0.509 -1.724 0.000) 1.798 4.781 ( 1.585 3.069 0.000) 3.454 4.798 ( 0.491 -2.103 0.000) 2.159 4.802 ( -2.088 -5.033 0.000) 5.449 4.880 ( 2.261 2.197 0.000) 3.153 4.947 ( -2.501 2.385 0.000) 3.456 4.955 ( 2.336 -4.621 0.000) 5.178 4.974 ( 1.814 -0.191 0.000) 1.824 5.004 ( 0.216 -3.447 0.000) 3.454 5.042 ( 3.551 0.299 0.000) 3.564 5.050 ( -2.092 -4.581 0.000) 5.036 5.090 ( -0.105 -0.501 0.000) 0.512 5.209 ( -0.913 -6.118 0.000) 6.186 5.238 ( -3.211 -3.750 0.000) 4.937 5.312 ( 2.340 -4.140 0.000) 4.756 5.327 ( 1.021 -11.722 0.000) 11.766 5.522 ( 4.647 -8.638 0.000) 9.809 5.542 ( 3.166 -13.672 0.000) 14.033 5.576 ( 3.235 -0.162 0.000) 3.239 5.585 ( -2.457 -8.816 0.000) 9.152 5.729 ( 2.133 5.711 0.000) 6.097 5.754 ( 0.291 -0.409 0.000) 0.501 5.775 ( -3.667 -4.250 0.000) 5.613 5.790 ( -2.977 4.237 0.000) 5.178 5.883 ( 8.698 -5.003 0.000) 10.034 5.947 ( 4.197 -6.486 0.000) 7.726 6.085 ( -3.442 -4.021 0.000) 5.293 6.096 ( 2.229 -7.745 0.000) 8.060 6.131 ( -2.264 -4.514 0.000) 5.051 6.131 ( 2.732 -8.765 0.000) 9.181 6.164 ( -10.489 2.684 0.000) 10.827 6.181 ( -8.994 0.642 0.000) 9.017 6.652 ( 7.798 1.704 0.000) 7.982 6.690 ( 6.150 0.951 0.000) 6.223 6.769 ( -3.302 5.878 0.000) 6.742 6.788 ( -2.940 6.406 0.000) 7.049 6.795 ( 0.516 4.679 0.000) 4.708 6.822 ( -2.433 3.661 0.000) 4.396 6.830 ( 3.154 1.790 0.000) 3.626 6.923 ( -4.529 -0.955 0.000) 4.629 7.562 ( 1.001 4.212 0.000) 4.330 7.584 ( -0.588 4.183 0.000) 4.224 7.614 ( 1.737 1.570 0.000) 2.341 7.624 ( 2.929 -0.138 0.000) 2.933 7.665 ( -1.918 2.127 0.000) 2.864 7.669 ( -0.355 -0.076 0.000) 0.363 7.713 ( -1.385 -0.447 0.000) 1.455 7.732 ( -1.863 -0.670 0.000) 1.980 ======================= Grid point 18 (13/28) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 0.000 -0.639 0.000) 0.639 0.862 ( 0.000 0.639 0.000) 0.639 0.998 ( 0.000 -1.977 0.000) 1.977 0.998 ( 0.000 1.977 0.000) 1.977 1.068 ( 0.000 -0.572 0.000) 0.572 1.068 ( 0.000 0.572 0.000) 0.572 1.071 ( 0.000 -2.193 0.000) 2.193 1.071 ( 0.000 2.193 0.000) 2.193 1.178 ( 0.000 -1.604 0.000) 1.604 1.178 ( 0.000 1.604 0.000) 1.604 1.181 ( 0.000 -3.116 0.000) 3.116 1.181 ( 0.000 3.116 0.000) 3.116 1.198 ( 0.000 -1.330 0.000) 1.330 1.198 ( 0.000 1.330 0.000) 1.330 1.237 ( 0.000 -0.437 0.000) 0.437 1.237 ( 0.000 0.437 0.000) 0.437 1.255 ( 0.000 -0.921 0.000) 0.921 1.255 ( 0.000 0.921 0.000) 0.921 1.284 ( 0.000 -0.367 0.000) 0.367 1.284 ( 0.000 0.367 0.000) 0.367 1.315 ( 0.000 -2.222 0.000) 2.222 1.315 ( 0.000 2.222 0.000) 2.222 1.317 ( 0.000 -0.780 0.000) 0.780 1.317 ( 0.000 0.780 0.000) 0.780 1.349 ( 0.000 -0.991 0.000) 0.991 1.349 ( 0.000 0.991 0.000) 0.991 1.393 ( 0.000 -1.040 0.000) 1.040 1.393 ( 0.000 1.040 0.000) 1.040 1.432 ( 0.000 -4.526 0.000) 4.526 1.432 ( 0.000 4.526 0.000) 4.526 1.436 ( 0.000 -3.223 0.000) 3.223 1.436 ( 0.000 3.223 0.000) 3.223 1.450 ( 0.000 -2.691 0.000) 2.691 1.450 ( 0.000 2.691 0.000) 2.691 1.458 ( 0.000 -3.808 0.000) 3.808 1.458 ( 0.000 3.808 0.000) 3.808 1.526 ( 0.000 -2.251 0.000) 2.251 1.526 ( 0.000 2.251 0.000) 2.251 1.550 ( 0.000 -3.070 0.000) 3.070 1.550 ( 0.000 3.070 0.000) 3.070 1.576 ( 0.000 -1.214 0.000) 1.214 1.576 ( 0.000 1.214 0.000) 1.214 1.621 ( 0.000 -0.142 0.000) 0.142 1.621 ( 0.000 0.142 0.000) 0.142 1.653 ( 0.000 -1.397 0.000) 1.397 1.653 ( 0.000 1.396 0.000) 1.396 1.690 ( 0.000 -2.618 0.000) 2.618 1.690 ( 0.000 2.618 0.000) 2.618 1.727 ( 0.000 -2.490 0.000) 2.490 1.727 ( 0.000 2.490 0.000) 2.490 1.731 ( 0.000 -1.913 0.000) 1.913 1.731 ( 0.000 1.913 0.000) 1.913 1.743 ( 0.000 -0.027 0.000) 0.027 1.743 ( 0.000 0.027 0.000) 0.027 1.786 ( 0.000 -4.390 0.000) 4.390 1.786 ( 0.000 4.390 0.000) 4.390 2.325 ( 0.000 -1.758 0.000) 1.758 2.325 ( 0.000 1.758 0.000) 1.758 2.404 ( 0.000 -0.862 0.000) 0.862 2.404 ( 0.000 0.862 0.000) 0.862 2.528 ( 0.000 -1.008 0.000) 1.008 2.528 ( 0.000 1.008 0.000) 1.008 2.585 ( 0.000 -0.556 0.000) 0.556 2.585 ( 0.000 0.556 0.000) 0.556 2.956 ( 0.000 -1.844 0.000) 1.844 2.956 ( 0.000 1.844 0.000) 1.844 2.975 ( 0.000 -0.527 0.000) 0.527 2.975 ( 0.000 0.527 0.000) 0.527 3.078 ( 0.000 -0.826 0.000) 0.826 3.078 ( 0.000 0.826 0.000) 0.826 3.177 ( 0.000 -0.168 0.000) 0.168 3.177 ( 0.000 0.168 0.000) 0.168 4.055 ( 0.000 -0.575 0.000) 0.575 4.055 ( 0.000 0.575 0.000) 0.575 4.124 ( 0.000 -1.245 0.000) 1.245 4.124 ( 0.000 1.245 0.000) 1.245 4.303 ( 0.000 -4.901 0.000) 4.901 4.303 ( 0.000 4.901 0.000) 4.901 4.410 ( 0.000 -0.608 0.000) 0.608 4.410 ( 0.000 0.608 0.000) 0.608 4.486 ( 0.000 -7.946 0.000) 7.946 4.486 ( 0.000 7.946 0.000) 7.946 4.504 ( 0.000 -0.245 0.000) 0.245 4.504 ( 0.000 0.245 0.000) 0.245 4.745 ( 0.000 -2.937 0.000) 2.937 4.745 ( 0.000 2.938 0.000) 2.938 4.766 ( 0.000 -2.434 0.000) 2.434 4.766 ( 0.000 2.434 0.000) 2.434 4.883 ( 0.000 -0.779 0.000) 0.779 4.883 ( 0.000 0.779 0.000) 0.779 4.912 ( 0.000 -6.713 0.000) 6.713 4.912 ( 0.000 6.713 0.000) 6.713 4.964 ( 0.000 -3.334 0.000) 3.334 4.964 ( 0.000 3.334 0.000) 3.334 5.012 ( 0.000 -0.820 0.000) 0.820 5.012 ( 0.000 0.820 0.000) 0.820 5.235 ( 0.000 -2.355 0.000) 2.355 5.235 ( 0.000 2.355 0.000) 2.355 5.295 ( 0.000 -6.242 0.000) 6.242 5.295 ( 0.000 6.242 0.000) 6.242 5.442 ( 0.000 -6.484 0.000) 6.484 5.442 ( 0.000 6.484 0.000) 6.484 5.444 ( 0.000 -13.014 0.000) 13.014 5.444 ( 0.000 13.014 0.000) 13.014 5.557 ( 0.000 -6.166 0.000) 6.166 5.557 ( 0.000 6.166 0.000) 6.166 5.807 ( 0.000 -4.039 0.000) 4.039 5.807 ( 0.000 4.039 0.000) 4.039 5.829 ( 0.000 -0.361 0.000) 0.361 5.829 ( 0.000 0.361 0.000) 0.361 6.000 ( 0.000 -0.239 0.000) 0.239 6.000 ( 0.000 0.239 0.000) 0.239 6.056 ( 0.000 -1.525 0.000) 1.525 6.056 ( 0.000 1.525 0.000) 1.525 6.375 ( 0.000 -0.189 0.000) 0.189 6.375 ( 0.000 0.189 0.000) 0.189 6.578 ( 0.000 -1.453 0.000) 1.453 6.578 ( 0.000 1.453 0.000) 1.453 6.851 ( 0.000 -0.327 0.000) 0.327 6.851 ( 0.000 0.327 0.000) 0.327 6.882 ( 0.000 -0.529 0.000) 0.529 6.882 ( 0.000 0.529 0.000) 0.529 6.942 ( 0.000 -2.952 0.000) 2.952 6.942 ( 0.000 2.952 0.000) 2.952 7.579 ( 0.000 -0.428 0.000) 0.428 7.579 ( 0.000 0.428 0.000) 0.428 7.619 ( 0.000 -2.703 0.000) 2.703 7.619 ( 0.000 2.703 0.000) 2.703 7.715 ( 0.000 -3.755 0.000) 3.755 7.715 ( 0.000 3.755 0.000) 3.755 7.740 ( 0.000 -1.228 0.000) 1.228 7.740 ( 0.000 1.228 0.000) 1.228 ======================= Grid point 20 (14/28) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 3.558 -2.128 0.000) 4.146 0.903 ( 3.558 2.128 0.000) 4.146 0.972 ( -2.649 -1.848 0.000) 3.230 0.972 ( -2.649 1.848 0.000) 3.230 1.065 ( -0.261 -1.024 0.000) 1.057 1.065 ( -0.261 1.024 0.000) 1.057 1.065 ( -0.356 -1.641 0.000) 1.680 1.065 ( -0.356 1.641 0.000) 1.680 1.153 ( -1.086 -0.743 0.000) 1.316 1.153 ( -1.086 0.743 0.000) 1.316 1.155 ( -1.353 -2.165 0.000) 2.554 1.155 ( -1.353 2.165 0.000) 2.554 1.209 ( 0.635 -0.752 0.000) 0.984 1.209 ( 0.635 0.752 0.000) 0.984 1.224 ( -0.811 -0.421 0.000) 0.914 1.224 ( -0.811 0.421 0.000) 0.914 1.275 ( 1.024 -2.972 0.000) 3.143 1.275 ( 1.024 2.972 0.000) 3.143 1.292 ( -0.522 -2.180 0.000) 2.242 1.292 ( -0.522 2.180 0.000) 2.242 1.317 ( 1.002 -1.389 0.000) 1.712 1.317 ( 1.002 1.389 0.000) 1.712 1.323 ( 0.572 -2.289 0.000) 2.360 1.323 ( 0.572 2.289 0.000) 2.360 1.362 ( 0.809 -1.872 0.000) 2.039 1.362 ( 0.809 1.872 0.000) 2.039 1.380 ( -1.068 -0.401 0.000) 1.141 1.380 ( -1.068 0.401 0.000) 1.141 1.427 ( -0.044 -2.635 0.000) 2.636 1.427 ( -0.044 2.636 0.000) 2.636 1.429 ( -0.419 -2.894 0.000) 2.925 1.429 ( -0.419 2.894 0.000) 2.925 1.463 ( 0.518 -3.142 0.000) 3.185 1.463 ( 0.518 3.142 0.000) 3.185 1.466 ( 0.618 -1.615 0.000) 1.729 1.466 ( 0.618 1.615 0.000) 1.729 1.523 ( -0.125 -2.521 0.000) 2.524 1.523 ( -0.125 2.521 0.000) 2.524 1.534 ( -1.099 -3.228 0.000) 3.410 1.534 ( -1.099 3.228 0.000) 3.410 1.588 ( 0.847 -2.587 0.000) 2.722 1.588 ( 0.847 2.587 0.000) 2.722 1.606 ( -1.010 -2.980 0.000) 3.146 1.606 ( -1.010 2.980 0.000) 3.146 1.662 ( 0.760 -1.379 0.000) 1.575 1.662 ( 0.760 1.379 0.000) 1.575 1.679 ( -0.831 -2.765 0.000) 2.888 1.679 ( -0.831 2.765 0.000) 2.888 1.722 ( 0.186 -1.663 0.000) 1.673 1.722 ( 0.187 1.663 0.000) 1.673 1.731 ( -0.412 -1.813 0.000) 1.859 1.731 ( -0.412 1.813 0.000) 1.859 1.769 ( 1.306 -1.428 0.000) 1.935 1.769 ( 1.306 1.428 0.000) 1.935 1.781 ( -0.204 -2.492 0.000) 2.501 1.781 ( -0.204 2.492 0.000) 2.501 2.340 ( 1.508 -1.519 0.000) 2.140 2.340 ( 1.508 1.519 0.000) 2.140 2.379 ( -2.074 -1.094 0.000) 2.345 2.379 ( -2.074 1.094 0.000) 2.345 2.542 ( 1.242 -0.887 0.000) 1.526 2.542 ( 1.242 0.887 0.000) 1.526 2.570 ( -1.304 -0.659 0.000) 1.461 2.570 ( -1.304 0.659 0.000) 1.461 2.972 ( 0.872 -2.139 0.000) 2.310 2.972 ( 0.872 2.139 0.000) 2.310 2.977 ( 0.128 -1.289 0.000) 1.296 2.977 ( 0.128 1.289 0.000) 1.296 3.095 ( 1.968 -1.349 0.000) 2.386 3.095 ( 1.968 1.349 0.000) 2.386 3.148 ( -2.651 -0.787 0.000) 2.766 3.148 ( -2.651 0.788 0.000) 2.766 4.059 ( 0.744 -2.338 0.000) 2.453 4.059 ( 0.744 2.338 0.000) 2.454 4.093 ( -2.424 -2.971 0.000) 3.834 4.093 ( -2.424 2.971 0.000) 3.834 4.315 ( 1.503 -3.866 0.000) 4.148 4.315 ( 1.503 3.866 0.000) 4.148 4.365 ( -3.238 -0.980 0.000) 3.383 4.365 ( -3.238 0.980 0.000) 3.383 4.452 ( -1.908 -7.830 0.000) 8.059 4.452 ( -1.908 7.830 0.000) 8.059 4.456 ( -2.477 -7.524 0.000) 7.921 4.456 ( -2.477 7.524 0.000) 7.921 4.751 ( 1.053 -5.005 0.000) 5.114 4.751 ( 1.053 5.005 0.000) 5.114 4.773 ( -0.540 -5.123 0.000) 5.152 4.773 ( -0.540 5.123 0.000) 5.152 4.930 ( 1.947 -3.786 0.000) 4.258 4.930 ( 1.947 3.786 0.000) 4.258 4.943 ( 0.843 -4.217 0.000) 4.300 4.943 ( 0.843 4.217 0.000) 4.300 4.998 ( 3.153 -5.950 0.000) 6.734 4.998 ( 3.153 5.950 0.000) 6.734 5.021 ( 0.960 -0.981 0.000) 1.372 5.021 ( 0.960 0.981 0.000) 1.372 5.220 ( -1.046 -2.108 0.000) 2.353 5.220 ( -1.046 2.108 0.000) 2.353 5.223 ( -2.126 -5.875 0.000) 6.248 5.223 ( -2.126 5.875 0.000) 6.248 5.428 ( -0.714 -4.751 0.000) 4.804 5.428 ( -0.714 4.751 0.000) 4.804 5.446 ( -2.582 -6.959 0.000) 7.422 5.446 ( -2.582 6.959 0.000) 7.422 5.742 ( 13.386 -1.170 0.000) 13.437 5.742 ( 13.386 1.170 0.000) 13.437 5.837 ( 1.283 -2.837 0.000) 3.114 5.837 ( 1.283 2.837 0.000) 3.114 5.917 ( 9.551 -2.095 0.000) 9.779 5.917 ( 9.551 2.095 0.000) 9.779 6.001 ( 0.229 -1.710 0.000) 1.726 6.001 ( 0.229 1.710 0.000) 1.726 6.027 ( -2.262 -2.186 0.000) 3.146 6.027 ( -2.262 2.186 0.000) 3.146 6.215 ( -14.793 -0.340 0.000) 14.797 6.215 ( -14.793 0.340 0.000) 14.797 6.682 ( 8.801 -1.153 0.000) 8.876 6.682 ( 8.801 1.153 0.000) 8.876 6.843 ( -5.031 -1.215 0.000) 5.175 6.843 ( -5.031 1.215 0.000) 5.175 6.851 ( 0.413 -0.608 0.000) 0.735 6.851 ( 0.413 0.608 0.000) 0.735 6.886 ( -3.697 -2.943 0.000) 4.725 6.886 ( -3.697 2.943 0.000) 4.725 7.616 ( 3.398 -0.610 0.000) 3.453 7.616 ( 3.398 0.610 0.000) 3.453 7.639 ( 1.879 -2.942 0.000) 3.490 7.639 ( 1.879 2.942 0.000) 3.490 7.689 ( -2.269 -3.517 0.000) 4.185 7.689 ( -2.269 3.517 0.000) 4.185 7.698 ( -3.660 -1.057 0.000) 3.810 7.698 ( -3.660 1.057 0.000) 3.810 ======================= Grid point 39 (15/28) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.224 ( 0.000 0.000 10.701) 10.701 0.255 ( 0.000 0.000 12.454) 12.454 0.414 ( 0.000 0.000 -8.484) 8.484 0.478 ( 0.000 0.000 -10.113) 10.113 0.585 ( 0.000 0.000 23.526) 23.526 0.702 ( 0.000 0.000 14.498) 14.498 0.782 ( 0.000 0.000 3.582) 3.582 0.816 ( 0.000 0.000 7.364) 7.364 0.840 ( 0.000 0.000 0.266) 0.266 0.850 ( 0.000 0.000 -3.497) 3.497 0.861 ( 0.000 0.000 -3.778) 3.778 0.871 ( 0.000 0.000 4.591) 4.591 0.949 ( 0.000 0.000 -0.246) 0.246 0.970 ( 0.000 0.000 -3.145) 3.145 0.975 ( 0.000 0.000 -2.453) 2.453 0.989 ( 0.000 0.000 -1.091) 1.091 1.017 ( 0.000 0.000 2.356) 2.356 1.058 ( 0.000 0.000 -2.515) 2.515 1.084 ( 0.000 0.000 3.511) 3.511 1.105 ( 0.000 0.000 2.595) 2.595 1.107 ( 0.000 0.000 2.099) 2.099 1.131 ( 0.000 0.000 -5.885) 5.885 1.142 ( 0.000 0.000 -3.239) 3.239 1.148 ( 0.000 0.000 -1.723) 1.723 1.167 ( 0.000 0.000 -4.850) 4.850 1.172 ( 0.000 0.000 1.389) 1.389 1.185 ( 0.000 0.000 -2.684) 2.684 1.193 ( 0.000 0.000 -0.472) 0.472 1.226 ( 0.000 0.000 0.206) 0.206 1.238 ( 0.000 0.000 -0.871) 0.871 1.273 ( 0.000 0.000 0.603) 0.603 1.281 ( 0.000 0.000 -0.237) 0.237 1.296 ( 0.000 0.000 -0.197) 0.197 1.313 ( 0.000 0.000 -1.357) 1.357 1.326 ( 0.000 0.000 4.038) 4.038 1.357 ( 0.000 0.000 0.734) 0.734 1.369 ( 0.000 0.000 1.632) 1.632 1.373 ( 0.000 0.000 -0.719) 0.719 1.380 ( 0.000 0.000 0.816) 0.816 1.388 ( 0.000 0.000 -3.311) 3.311 1.401 ( 0.000 0.000 -1.125) 1.125 1.456 ( 0.000 0.000 -0.475) 0.475 1.463 ( 0.000 0.000 -3.247) 3.247 1.467 ( 0.000 0.000 -4.184) 4.184 1.478 ( 0.000 0.000 0.740) 0.740 1.491 ( 0.000 0.000 -0.494) 0.494 1.542 ( 0.000 0.000 0.298) 0.298 1.549 ( 0.000 0.000 -0.295) 0.295 1.569 ( 0.000 0.000 1.776) 1.776 1.592 ( 0.000 0.000 0.731) 0.731 1.671 ( 0.000 0.000 1.467) 1.467 1.678 ( 0.000 0.000 -2.148) 2.148 1.757 ( 0.000 0.000 -1.365) 1.365 1.758 ( 0.000 0.000 -2.803) 2.803 1.883 ( 0.000 0.000 4.106) 4.106 1.918 ( 0.000 0.000 2.855) 2.855 2.069 ( 0.000 0.000 -2.048) 2.048 2.069 ( 0.000 0.000 0.188) 0.188 2.118 ( 0.000 0.000 2.818) 2.818 2.152 ( 0.000 0.000 5.011) 5.011 2.175 ( 0.000 0.000 -0.971) 0.971 2.222 ( 0.000 0.000 0.732) 0.732 2.237 ( 0.000 0.000 -0.594) 0.594 2.309 ( 0.000 0.000 -12.188) 12.188 2.352 ( 0.000 0.000 -1.837) 1.837 2.427 ( 0.000 0.000 -9.990) 9.990 2.581 ( 0.000 0.000 -4.957) 4.957 2.606 ( 0.000 0.000 -6.421) 6.421 2.870 ( 0.000 0.000 7.049) 7.049 2.900 ( 0.000 0.000 4.049) 4.049 3.032 ( 0.000 0.000 4.827) 4.827 3.037 ( 0.000 0.000 4.148) 4.148 3.344 ( 0.000 0.000 5.497) 5.497 3.469 ( 0.000 0.000 -6.171) 6.171 4.063 ( 0.000 0.000 3.757) 3.757 4.135 ( 0.000 0.000 -3.166) 3.166 4.313 ( 0.000 0.000 0.646) 0.646 4.321 ( 0.000 0.000 -0.447) 0.447 4.334 ( 0.000 0.000 6.848) 6.848 4.400 ( 0.000 0.000 3.437) 3.437 4.487 ( 0.000 0.000 -5.519) 5.519 4.492 ( 0.000 0.000 3.993) 3.993 4.534 ( 0.000 0.000 -9.040) 9.040 4.537 ( 0.000 0.000 2.243) 2.243 4.621 ( 0.000 0.000 1.627) 1.627 4.716 ( 0.000 0.000 5.105) 5.105 4.720 ( 0.000 0.000 -5.051) 5.051 4.803 ( 0.000 0.000 -3.777) 3.777 4.894 ( 0.000 0.000 2.399) 2.399 4.906 ( 0.000 0.000 1.536) 1.536 4.925 ( 0.000 0.000 3.087) 3.087 4.967 ( 0.000 0.000 4.096) 4.096 4.981 ( 0.000 0.000 1.507) 1.507 4.982 ( 0.000 0.000 -2.441) 2.441 5.089 ( 0.000 0.000 10.933) 10.933 5.218 ( 0.000 0.000 4.603) 4.603 5.327 ( 0.000 0.000 -10.503) 10.503 5.343 ( 0.000 0.000 -4.286) 4.286 5.371 ( 0.000 0.000 15.612) 15.612 5.584 ( 0.000 0.000 -2.932) 2.932 5.653 ( 0.000 0.000 10.348) 10.348 5.677 ( 0.000 0.000 0.090) 0.090 5.818 ( 0.000 0.000 0.252) 0.252 6.015 ( 0.000 0.000 -1.757) 1.757 6.199 ( 0.000 0.000 0.654) 0.654 6.215 ( 0.000 0.000 -0.901) 0.901 6.238 ( 0.000 0.000 0.144) 0.144 6.240 ( 0.000 0.000 0.061) 0.061 6.322 ( 0.000 0.000 -6.091) 6.091 6.335 ( 0.000 0.000 0.822) 0.822 6.339 ( 0.000 0.000 -14.825) 14.825 6.354 ( 0.000 0.000 -0.992) 0.992 6.484 ( 0.000 0.000 0.380) 0.380 6.489 ( 0.000 0.000 -0.060) 0.060 6.571 ( 0.000 0.000 -1.680) 1.680 6.605 ( 0.000 0.000 -5.274) 5.274 6.810 ( 0.000 0.000 0.460) 0.460 6.824 ( 0.000 0.000 -0.745) 0.745 6.948 ( 0.000 0.000 1.696) 1.696 6.951 ( 0.000 0.000 -0.669) 0.669 6.985 ( 0.000 0.000 3.051) 3.051 7.045 ( 0.000 0.000 -2.116) 2.116 7.141 ( 0.000 0.000 -1.554) 1.554 7.184 ( 0.000 0.000 -4.474) 4.474 7.382 ( 0.000 0.000 -0.574) 0.574 7.483 ( 0.000 0.000 -10.012) 10.012 7.685 ( 0.000 0.000 0.349) 0.349 7.745 ( 0.000 0.000 -3.118) 3.118 7.857 ( 0.000 0.000 3.879) 3.879 7.868 ( 0.000 0.000 3.907) 3.907 7.937 ( 0.000 0.000 10.371) 10.371 8.032 ( 0.000 0.000 1.450) 1.450 ======================= Grid point 40 (16/28) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( 13.110 0.000 6.282) 14.537 0.483 ( 14.467 0.000 7.029) 16.084 0.576 ( 9.739 0.000 -0.154) 9.740 0.586 ( 8.073 0.000 -7.482) 11.007 0.632 ( 5.921 0.000 17.367) 18.348 0.666 ( -1.256 0.000 14.019) 14.075 0.682 ( -9.384 0.000 2.852) 9.808 0.745 ( -6.600 0.000 -2.757) 7.153 0.804 ( -6.376 0.000 -3.286) 7.173 0.816 ( -3.897 0.000 -1.688) 4.246 0.857 ( 2.513 0.000 4.029) 4.748 0.899 ( 2.883 0.000 3.808) 4.777 0.935 ( -6.921 0.000 1.716) 7.130 0.962 ( -0.663 0.000 0.647) 0.927 0.981 ( -2.716 0.000 0.528) 2.767 0.988 ( 0.260 0.000 -1.797) 1.816 0.990 ( 0.814 0.000 -1.435) 1.649 1.022 ( -0.207 0.000 -1.808) 1.819 1.023 ( -2.126 0.000 -1.750) 2.754 1.060 ( -5.132 0.000 -0.641) 5.172 1.118 ( 1.671 0.000 1.177) 2.043 1.126 ( 2.314 0.000 -0.050) 2.314 1.136 ( 0.239 0.000 -0.311) 0.393 1.169 ( -0.260 0.000 0.464) 0.532 1.181 ( -1.231 0.000 -0.300) 1.267 1.183 ( -0.898 0.000 -0.425) 0.994 1.201 ( 3.744 0.000 -3.295) 4.988 1.224 ( 3.840 0.000 -3.107) 4.939 1.237 ( 0.806 0.000 0.178) 0.826 1.241 ( 0.238 0.000 -0.168) 0.292 1.255 ( -1.055 0.000 0.445) 1.146 1.264 ( -1.407 0.000 -0.339) 1.448 1.287 ( -1.302 0.000 -0.790) 1.522 1.302 ( 1.957 0.000 0.828) 2.125 1.325 ( 0.168 0.000 -0.871) 0.887 1.355 ( -1.919 0.000 -0.458) 1.973 1.360 ( 0.393 0.000 0.248) 0.465 1.363 ( -2.521 0.000 -1.046) 2.729 1.368 ( -0.335 0.000 -0.543) 0.638 1.372 ( -3.277 0.000 -0.773) 3.367 1.394 ( 0.704 0.000 0.486) 0.855 1.403 ( -0.138 0.000 -0.372) 0.397 1.455 ( -0.996 0.000 -1.053) 1.449 1.480 ( -4.207 0.000 0.546) 4.242 1.498 ( 1.681 0.000 0.283) 1.704 1.504 ( 1.194 0.000 -0.276) 1.225 1.505 ( 0.278 0.000 -6.114) 6.120 1.529 ( -1.208 0.000 0.215) 1.227 1.534 ( -1.386 0.000 -0.223) 1.404 1.538 ( -4.006 0.000 -5.750) 7.008 1.661 ( 0.005 0.000 2.182) 2.182 1.668 ( -0.627 0.000 1.474) 1.602 1.794 ( 2.091 0.000 0.091) 2.093 1.800 ( 1.571 0.000 -0.321) 1.603 1.899 ( 0.986 0.000 4.787) 4.887 1.912 ( -0.440 0.000 4.267) 4.290 2.054 ( -0.719 0.000 -0.195) 0.745 2.065 ( -2.129 0.000 0.612) 2.216 2.104 ( 2.122 0.000 -2.507) 3.284 2.161 ( -2.639 0.000 -3.197) 4.145 2.219 ( 2.233 0.000 0.664) 2.329 2.239 ( 0.588 0.000 -0.752) 0.955 2.264 ( 2.939 0.000 -0.308) 2.955 2.323 ( -2.511 0.000 -1.889) 3.142 2.366 ( 4.377 0.000 -9.505) 10.465 2.425 ( -0.950 0.000 -10.981) 11.022 2.604 ( 1.698 0.000 -4.535) 4.843 2.623 ( 0.232 0.000 -5.901) 5.906 2.887 ( 1.566 0.000 6.768) 6.947 2.908 ( 0.041 0.000 4.623) 4.623 3.024 ( -0.263 0.000 4.956) 4.963 3.029 ( -0.676 0.000 4.224) 4.278 3.561 ( 18.728 0.000 4.867) 19.350 3.673 ( 16.953 0.000 -5.794) 17.916 3.947 ( -12.152 0.000 4.514) 12.963 4.030 ( -11.240 0.000 -3.375) 11.736 4.253 ( -5.266 0.000 5.706) 7.765 4.273 ( -7.643 0.000 6.073) 9.762 4.327 ( 1.374 0.000 0.072) 1.375 4.335 ( 0.982 0.000 -0.781) 1.255 4.396 ( -6.193 0.000 -1.634) 6.405 4.397 ( -1.518 0.000 1.015) 1.826 4.440 ( -10.812 0.000 -3.829) 11.470 4.443 ( -3.955 0.000 -3.054) 4.997 4.562 ( 0.544 0.000 9.004) 9.021 4.665 ( -7.367 0.000 6.830) 10.046 4.677 ( -2.103 0.000 3.780) 4.325 4.727 ( -6.559 0.000 -0.966) 6.630 4.805 ( 3.835 0.000 -1.573) 4.145 4.889 ( -4.007 0.000 -1.701) 4.353 4.892 ( -0.349 0.000 0.600) 0.694 4.920 ( -3.253 0.000 -1.762) 3.699 4.997 ( 3.814 0.000 2.041) 4.326 5.027 ( 2.027 0.000 -1.010) 2.265 5.091 ( 2.961 0.000 6.714) 7.338 5.158 ( -3.444 0.000 3.142) 4.662 5.327 ( 6.000 0.000 2.590) 6.535 5.361 ( 3.302 0.000 -2.040) 3.881 5.561 ( -5.073 0.000 2.980) 5.883 5.581 ( -7.106 0.000 -1.140) 7.197 5.644 ( 10.445 0.000 7.689) 12.970 5.788 ( 8.697 0.000 -3.686) 9.446 5.866 ( 7.884 0.000 10.203) 12.894 6.067 ( 2.125 0.000 -3.453) 4.055 6.203 ( -8.255 0.000 -4.379) 9.344 6.223 ( 1.176 0.000 0.338) 1.223 6.230 ( 0.374 0.000 -0.335) 0.502 6.242 ( 0.337 0.000 0.095) 0.350 6.244 ( 0.226 0.000 0.002) 0.226 6.245 ( -11.531 0.000 -5.559) 12.801 6.378 ( 3.701 0.000 0.281) 3.712 6.389 ( 3.021 0.000 -0.830) 3.133 6.461 ( -2.158 0.000 0.542) 2.225 6.466 ( -2.168 0.000 0.012) 2.169 6.502 ( -0.505 0.000 -5.717) 5.739 6.576 ( -4.595 0.000 -9.375) 10.440 6.789 ( -1.329 0.000 -0.391) 1.385 6.797 ( -1.837 0.000 -0.984) 2.084 6.935 ( 0.389 0.000 2.224) 2.258 6.970 ( -2.446 0.000 2.672) 3.623 6.988 ( -2.014 0.000 3.693) 4.206 7.001 ( -2.537 0.000 1.895) 3.167 7.038 ( 1.459 0.000 -1.054) 1.800 7.104 ( -3.357 0.000 -5.383) 6.344 7.394 ( 0.598 0.000 -0.733) 0.946 7.420 ( -3.483 0.000 0.028) 3.483 7.527 ( 0.371 0.000 -6.967) 6.977 7.577 ( -5.228 0.000 -7.479) 9.125 7.851 ( 1.309 0.000 7.855) 7.963 7.877 ( -0.471 0.000 7.279) 7.294 7.929 ( 1.042 0.000 5.537) 5.635 7.970 ( -2.238 0.000 3.849) 4.452 ======================= Grid point 42 (17/28) ======================= q-point: ( 0.00 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 0.000 14.689 4.623) 15.399 0.498 ( 0.000 13.158 7.823) 15.308 0.551 ( 0.000 10.338 -4.710) 11.361 0.619 ( 0.000 9.780 -3.558) 10.407 0.657 ( 0.000 8.691 13.119) 15.737 0.709 ( 0.000 0.040 2.666) 2.667 0.759 ( 0.000 -0.531 4.785) 4.814 0.779 ( 0.000 -5.820 0.429) 5.836 0.782 ( 0.000 2.109 8.962) 9.207 0.797 ( 0.000 -2.578 -1.510) 2.987 0.896 ( 0.000 2.025 2.998) 3.618 0.907 ( 0.000 -0.730 4.627) 4.684 0.932 ( 0.000 3.516 -0.715) 3.588 0.953 ( 0.000 -2.305 1.748) 2.893 0.996 ( 0.000 1.924 -1.838) 2.661 0.996 ( 0.000 1.246 -0.904) 1.539 1.017 ( 0.000 2.061 -4.405) 4.864 1.051 ( 0.000 2.361 -2.243) 3.257 1.070 ( 0.000 2.111 0.519) 2.174 1.087 ( 0.000 1.476 -1.602) 2.179 1.115 ( 0.000 0.021 0.736) 0.737 1.151 ( 0.000 1.117 -2.829) 3.042 1.162 ( 0.000 0.735 0.566) 0.927 1.163 ( 0.000 1.262 -6.744) 6.861 1.184 ( 0.000 0.931 0.247) 0.963 1.208 ( 0.000 1.754 -0.323) 1.784 1.225 ( 0.000 0.187 -0.496) 0.530 1.227 ( 0.000 -1.011 0.253) 1.043 1.237 ( 0.000 2.031 0.692) 2.146 1.261 ( 0.000 3.704 -1.656) 4.057 1.284 ( 0.000 0.837 0.294) 0.887 1.295 ( 0.000 0.892 -0.763) 1.174 1.302 ( 0.000 0.236 1.511) 1.529 1.318 ( 0.000 1.886 0.229) 1.900 1.321 ( 0.000 1.823 -0.075) 1.824 1.331 ( 0.000 -1.690 -0.264) 1.710 1.347 ( 0.000 -1.141 -1.848) 2.172 1.347 ( 0.000 2.159 0.289) 2.179 1.362 ( 0.000 0.975 1.463) 1.758 1.406 ( 0.000 1.352 -1.166) 1.785 1.443 ( 0.000 1.822 -1.152) 2.156 1.468 ( 0.000 0.302 -3.911) 3.923 1.485 ( 0.000 4.878 1.150) 5.012 1.516 ( 0.000 2.498 0.894) 2.653 1.530 ( 0.000 3.327 -1.982) 3.873 1.542 ( 0.000 5.179 -2.855) 5.914 1.577 ( 0.000 3.377 0.758) 3.461 1.596 ( 0.000 4.618 -1.196) 4.771 1.631 ( 0.000 0.743 2.232) 2.353 1.633 ( 0.000 2.953 2.440) 3.830 1.671 ( 0.000 1.290 1.788) 2.204 1.713 ( 0.000 4.352 -3.340) 5.486 1.813 ( 0.000 6.102 -0.828) 6.157 1.836 ( 0.000 7.454 -3.442) 8.210 1.892 ( 0.000 1.399 4.814) 5.013 1.930 ( 0.000 1.754 3.394) 3.821 2.122 ( 0.000 2.583 2.480) 3.581 2.133 ( 0.000 6.075 -1.605) 6.283 2.142 ( 0.000 4.803 0.590) 4.839 2.192 ( 0.000 3.839 4.074) 5.597 2.195 ( 0.000 1.773 -1.619) 2.401 2.243 ( 0.000 2.086 0.944) 2.289 2.252 ( 0.000 1.837 -0.187) 1.847 2.318 ( 0.000 1.069 -9.888) 9.945 2.339 ( 0.000 -0.845 -2.288) 2.439 2.410 ( 0.000 -0.833 -10.020) 10.054 2.581 ( 0.000 0.018 -5.250) 5.250 2.603 ( 0.000 -0.498 -6.498) 6.517 2.841 ( 0.000 -0.468 6.772) 6.788 2.869 ( 0.000 -1.568 3.812) 4.122 2.999 ( 0.000 -0.498 4.886) 4.911 3.008 ( 0.000 -0.753 3.638) 3.715 3.734 ( 0.000 11.334 0.421) 11.342 3.853 ( 0.000 8.965 -12.004) 14.982 3.972 ( 0.000 -0.325 7.731) 7.738 4.111 ( 0.000 3.198 -5.705) 6.540 4.379 ( 0.000 3.238 2.208) 3.919 4.392 ( 0.000 8.124 3.866) 8.997 4.446 ( 0.000 6.106 -2.348) 6.542 4.484 ( 0.000 11.716 -2.010) 11.887 4.522 ( 0.000 5.600 4.952) 7.476 4.626 ( 0.000 5.654 -1.230) 5.786 4.634 ( 0.000 4.472 2.279) 5.019 4.670 ( 0.000 8.918 -4.626) 10.047 4.718 ( 0.000 13.589 1.950) 13.728 4.787 ( 0.000 12.410 -4.834) 13.318 4.864 ( 0.000 8.533 -0.059) 8.534 4.884 ( 0.000 5.337 -0.654) 5.377 4.924 ( 0.000 -2.663 2.284) 3.508 4.939 ( 0.000 -3.675 1.426) 3.942 4.998 ( 0.000 7.618 1.524) 7.769 5.001 ( 0.000 6.582 2.595) 7.075 5.040 ( 0.000 4.376 -1.699) 4.694 5.040 ( 0.000 7.974 0.774) 8.011 5.091 ( 0.000 0.297 8.987) 8.992 5.215 ( 0.000 -1.486 2.375) 2.801 5.296 ( 0.000 -3.616 0.924) 3.732 5.323 ( 0.000 0.057 -8.314) 8.314 5.473 ( 0.000 4.452 1.665) 4.753 5.537 ( 0.000 -7.128 -4.381) 8.367 5.601 ( 0.000 -2.081 13.668) 13.826 5.626 ( 0.000 -0.744 5.659) 5.708 5.757 ( 0.000 -33.024 0.255) 33.025 5.758 ( 0.000 -19.678 -1.194) 19.714 5.773 ( 0.000 -25.028 -2.851) 25.190 5.773 ( 0.000 -17.634 -0.259) 17.636 5.951 ( 0.000 -4.686 6.251) 7.812 6.267 ( 0.000 -1.133 -4.166) 4.317 6.336 ( 0.000 1.370 -9.120) 9.222 6.344 ( 0.000 4.180 -1.534) 4.452 6.373 ( 0.000 -8.557 0.534) 8.573 6.413 ( 0.000 -3.463 -9.294) 9.918 6.551 ( 0.000 8.891 2.319) 9.188 6.584 ( 0.000 5.634 -2.564) 6.190 6.630 ( 0.000 -0.081 -4.227) 4.227 6.653 ( 0.000 2.639 -2.866) 3.896 6.759 ( 0.000 -5.395 0.923) 5.473 6.803 ( 0.000 -4.581 -4.094) 6.144 6.880 ( 0.000 -6.012 1.943) 6.318 6.901 ( 0.000 -5.875 -0.643) 5.910 6.982 ( 0.000 -6.246 2.144) 6.604 7.018 ( 0.000 -11.403 -0.410) 11.410 7.136 ( 0.000 3.225 0.717) 3.303 7.172 ( 0.000 6.461 -2.164) 6.814 7.352 ( 0.000 -2.502 -2.275) 3.382 7.424 ( 0.000 -5.373 -5.827) 7.926 7.530 ( 0.000 -8.762 0.034) 8.762 7.595 ( 0.000 -7.065 -4.763) 8.521 7.814 ( 0.000 -1.502 7.160) 7.316 7.841 ( 0.000 -1.572 4.659) 4.917 7.925 ( 0.000 -0.801 9.033) 9.068 7.976 ( 0.000 -1.598 4.951) 5.202 ======================= Grid point 43 (18/28) ======================= q-point: ( 0.33 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.301 ( 3.372 4.496 8.355) 10.069 0.462 ( 1.648 1.969 -6.429) 6.922 0.530 ( -13.161 -6.905 4.124) 15.425 0.582 ( -2.736 -0.509 10.646) 11.004 0.664 ( -4.199 -0.227 0.801) 4.280 0.693 ( -2.416 3.133 12.882) 13.475 0.785 ( 5.664 7.861 -1.732) 9.843 0.801 ( 1.893 -0.624 4.148) 4.602 0.817 ( 5.077 8.048 1.935) 9.710 0.861 ( -0.549 1.156 0.338) 1.324 0.873 ( 2.524 4.858 2.572) 6.048 0.905 ( 1.006 1.688 1.395) 2.410 0.938 ( 0.080 -0.115 0.914) 0.924 0.951 ( 0.537 1.776 -0.336) 1.886 0.975 ( -0.948 1.065 -4.002) 4.248 1.000 ( -0.849 1.588 -6.139) 6.397 1.052 ( 0.776 0.898 0.462) 1.273 1.063 ( 2.534 3.363 0.220) 4.216 1.072 ( -2.463 1.407 1.580) 3.247 1.100 ( 1.674 2.825 -0.372) 3.305 1.113 ( 0.995 2.589 0.235) 2.783 1.131 ( -2.239 -0.879 -1.334) 2.750 1.153 ( -0.382 1.135 -1.028) 1.578 1.164 ( -2.057 0.217 0.341) 2.096 1.177 ( -0.185 2.403 -0.585) 2.480 1.194 ( -2.994 1.723 1.487) 3.761 1.218 ( 0.974 1.361 -2.079) 2.669 1.231 ( -0.782 0.224 -0.853) 1.179 1.245 ( 0.526 0.295 0.031) 0.604 1.249 ( 1.933 0.400 -0.330) 2.001 1.280 ( 0.983 2.995 0.548) 3.200 1.290 ( 0.924 2.786 0.435) 2.967 1.322 ( 0.548 1.085 0.672) 1.388 1.327 ( 0.653 1.218 -0.758) 1.576 1.334 ( -0.698 0.774 -1.200) 1.589 1.338 ( 0.762 0.895 -0.379) 1.235 1.352 ( 0.576 0.955 0.184) 1.130 1.360 ( 0.639 0.983 -0.786) 1.412 1.368 ( -0.037 1.346 -0.954) 1.651 1.381 ( -2.123 2.103 -1.333) 3.272 1.442 ( 0.460 2.114 -0.360) 2.194 1.453 ( -0.576 1.936 -1.541) 2.541 1.484 ( -0.043 3.833 0.232) 3.840 1.500 ( -1.317 2.533 0.151) 2.859 1.524 ( -0.006 2.622 -2.410) 3.562 1.536 ( -0.726 3.390 -3.514) 4.937 1.573 ( -0.571 4.369 -0.824) 4.482 1.577 ( -1.009 4.299 -0.670) 4.466 1.619 ( 0.543 7.510 -0.176) 7.531 1.642 ( -0.674 4.917 -1.096) 5.083 1.669 ( -0.467 0.539 2.407) 2.511 1.675 ( -1.766 2.469 0.377) 3.059 1.831 ( 1.315 4.730 -0.251) 4.915 1.846 ( 0.082 5.450 -1.517) 5.658 1.905 ( 0.949 1.134 5.259) 5.463 1.921 ( -0.656 1.421 4.794) 5.043 2.105 ( -1.002 3.315 0.834) 3.563 2.112 ( -1.468 5.341 -0.016) 5.539 2.145 ( 1.683 4.464 -3.371) 5.841 2.191 ( -1.873 3.008 -3.469) 4.959 2.221 ( 1.740 1.527 2.520) 3.422 2.238 ( -0.262 0.876 1.530) 1.782 2.274 ( 2.390 1.053 -0.058) 2.612 2.317 ( -1.817 -0.240 -1.404) 2.309 2.359 ( 2.935 -0.223 -9.149) 9.611 2.401 ( -1.094 -1.186 -9.567) 9.702 2.593 ( 1.013 -0.722 -5.145) 5.293 2.606 ( -0.092 -1.077 -5.915) 6.013 2.852 ( 0.905 -1.384 6.181) 6.398 2.866 ( -0.347 -1.919 4.675) 5.066 3.004 ( 0.397 -0.805 4.632) 4.718 3.009 ( -0.046 -0.930 4.001) 4.108 3.868 ( 12.176 7.414 -0.158) 14.256 3.940 ( 8.077 8.949 -7.154) 14.018 4.032 ( 4.208 2.661 4.014) 6.396 4.115 ( -1.218 2.314 -3.191) 4.125 4.228 ( -8.156 5.959 0.818) 10.134 4.267 ( -11.407 1.731 -2.155) 11.737 4.341 ( -9.998 11.760 1.069) 15.473 4.350 ( -10.648 11.136 0.115) 15.408 4.514 ( 0.924 8.268 5.161) 9.791 4.558 ( -0.204 13.446 0.541) 13.459 4.593 ( -3.779 8.607 3.752) 10.121 4.630 ( -5.094 9.158 0.650) 10.499 4.718 ( -0.629 11.815 2.347) 12.062 4.756 ( -4.519 9.597 -0.293) 10.612 4.797 ( -0.158 8.527 1.389) 8.641 4.857 ( -2.417 3.555 -0.105) 4.300 4.878 ( -1.549 2.251 1.462) 3.099 4.890 ( -3.659 7.862 1.497) 8.800 4.947 ( -2.194 2.526 -1.016) 3.497 4.983 ( -3.536 5.828 -0.151) 6.819 5.028 ( 1.601 4.034 0.855) 4.424 5.041 ( 1.321 1.668 -0.682) 2.234 5.098 ( 2.265 1.105 6.898) 7.344 5.171 ( -4.857 1.016 2.916) 5.755 5.310 ( 3.923 -0.850 -0.215) 4.019 5.323 ( 2.738 -2.124 -3.500) 4.925 5.521 ( -1.315 -3.477 1.516) 4.015 5.523 ( -1.725 -4.319 1.315) 4.833 5.658 ( 6.050 -0.472 6.511) 8.900 5.716 ( 4.316 -19.510 1.312) 20.025 5.753 ( -0.160 -22.318 0.114) 22.319 5.762 ( -0.422 -7.101 0.137) 7.115 5.869 ( 7.178 -21.164 0.941) 22.368 5.892 ( 8.470 -15.023 0.644) 17.258 5.965 ( 1.003 -7.923 2.470) 8.360 6.095 ( -9.893 -10.988 -1.314) 14.843 6.297 ( -1.111 -0.054 -1.715) 2.044 6.322 ( -1.790 1.124 -1.699) 2.712 6.359 ( -0.630 -1.478 0.819) 1.803 6.411 ( -3.984 0.794 -4.418) 6.002 6.497 ( -3.051 4.738 -2.298) 6.086 6.503 ( -4.477 3.641 -3.910) 6.971 6.648 ( 2.569 3.698 -5.339) 6.984 6.674 ( 0.174 2.512 -5.886) 6.402 6.749 ( -0.315 -4.765 0.324) 4.787 6.771 ( -2.189 -4.090 -2.329) 5.190 6.939 ( 3.009 -3.211 1.171) 4.553 6.962 ( 0.777 -6.223 -1.005) 6.351 6.982 ( 3.241 -3.418 1.387) 4.910 7.011 ( 2.618 0.334 -0.165) 2.644 7.088 ( -4.075 2.889 1.599) 5.245 7.122 ( -4.638 4.116 -1.915) 6.490 7.359 ( 0.373 -3.121 -1.878) 3.662 7.380 ( -2.544 -3.207 -0.049) 4.093 7.481 ( 0.106 -3.850 -8.603) 9.426 7.525 ( -4.144 -4.382 -8.517) 10.436 7.834 ( 1.676 -1.297 7.966) 8.244 7.857 ( 0.228 -1.547 6.954) 7.127 7.919 ( 0.502 -0.781 6.297) 6.366 7.954 ( -1.987 -1.300 4.444) 5.039 ======================= Grid point 45 (19/28) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 0.000 4.808 8.239) 9.539 0.664 ( 0.000 -1.744 4.209) 4.557 0.684 ( 0.000 2.885 1.281) 3.157 0.715 ( 0.000 8.187 1.232) 8.279 0.756 ( 0.000 8.674 -1.318) 8.774 0.775 ( 0.000 3.616 -5.244) 6.370 0.793 ( 0.000 6.238 1.199) 6.352 0.828 ( 0.000 7.274 4.948) 8.798 0.907 ( 0.000 2.675 1.744) 3.193 0.918 ( 0.000 8.301 3.932) 9.185 0.942 ( 0.000 3.198 -0.377) 3.220 0.991 ( 0.000 12.038 4.577) 12.879 1.001 ( 0.000 4.982 3.532) 6.107 1.017 ( 0.000 4.891 0.067) 4.891 1.031 ( 0.000 2.167 -0.095) 2.169 1.046 ( 0.000 4.604 -4.581) 6.494 1.102 ( 0.000 0.772 1.244) 1.464 1.108 ( 0.000 3.668 -0.299) 3.680 1.115 ( 0.000 4.580 -0.207) 4.584 1.124 ( 0.000 3.771 -1.346) 4.004 1.140 ( 0.000 2.466 -0.618) 2.542 1.153 ( 0.000 -0.345 -1.578) 1.616 1.186 ( 0.000 1.079 -0.657) 1.264 1.201 ( 0.000 1.009 1.023) 1.437 1.203 ( 0.000 2.404 -3.743) 4.448 1.214 ( 0.000 -1.015 0.249) 1.045 1.230 ( 0.000 1.605 2.313) 2.815 1.250 ( 0.000 1.011 0.556) 1.153 1.283 ( 0.000 3.657 -0.619) 3.709 1.304 ( 0.000 1.728 -1.402) 2.225 1.316 ( 0.000 2.762 0.120) 2.765 1.324 ( 0.000 2.321 -0.401) 2.356 1.332 ( 0.000 2.428 -0.337) 2.452 1.335 ( 0.000 2.137 0.436) 2.181 1.355 ( 0.000 1.421 -0.207) 1.436 1.360 ( 0.000 2.331 -0.449) 2.374 1.386 ( 0.000 1.943 0.129) 1.948 1.399 ( 0.000 3.725 0.945) 3.843 1.434 ( 0.000 3.487 -0.085) 3.488 1.453 ( 0.000 2.574 0.701) 2.668 1.484 ( 0.000 1.732 -5.720) 5.976 1.491 ( 0.000 3.250 -2.491) 4.095 1.570 ( 0.000 4.041 1.647) 4.364 1.579 ( 0.000 1.124 -0.204) 1.142 1.596 ( 0.000 1.458 1.616) 2.177 1.619 ( 0.000 2.255 1.047) 2.486 1.640 ( 0.000 2.954 -1.626) 3.372 1.652 ( 0.000 1.902 -2.591) 3.214 1.676 ( 0.000 5.218 1.681) 5.482 1.692 ( 0.000 4.056 0.700) 4.116 1.762 ( 0.000 3.657 -1.000) 3.791 1.777 ( 0.000 1.447 -1.412) 2.022 1.967 ( 0.000 7.560 6.034) 9.673 1.988 ( 0.000 10.311 0.567) 10.326 2.011 ( 0.000 5.433 4.088) 6.800 2.035 ( 0.000 10.572 -3.070) 11.008 2.188 ( 0.000 3.255 0.678) 3.325 2.241 ( 0.000 2.995 -1.516) 3.357 2.242 ( 0.000 4.327 1.793) 4.684 2.266 ( 0.000 2.961 2.079) 3.618 2.267 ( 0.000 2.948 -1.572) 3.341 2.293 ( 0.000 2.748 -0.946) 2.906 2.339 ( 0.000 1.117 -6.023) 6.125 2.339 ( 0.000 6.475 0.535) 6.497 2.354 ( 0.000 4.452 -4.329) 6.210 2.390 ( 0.000 -0.932 -11.091) 11.130 2.566 ( 0.000 -1.794 -5.638) 5.917 2.577 ( 0.000 -2.173 -6.837) 7.174 2.848 ( 0.000 1.024 5.469) 5.564 2.852 ( 0.000 -0.158 4.811) 4.814 2.994 ( 0.000 0.040 5.037) 5.037 3.001 ( 0.000 -0.164 4.360) 4.364 3.870 ( 0.000 9.804 2.237) 10.056 3.950 ( 0.000 6.195 -5.598) 8.350 4.200 ( 0.000 15.452 6.670) 16.830 4.216 ( 0.000 4.788 4.719) 6.722 4.393 ( 0.000 0.250 -0.084) 0.263 4.449 ( 0.000 1.925 -4.495) 4.890 4.506 ( 0.000 -1.678 0.248) 1.696 4.516 ( 0.000 0.151 -0.546) 0.566 4.759 ( 0.000 -6.805 1.560) 6.982 4.760 ( 0.000 -9.756 0.632) 9.777 4.810 ( 0.000 2.746 1.795) 3.281 4.822 ( 0.000 -13.381 2.393) 13.593 4.852 ( 0.000 -4.772 2.844) 5.555 4.871 ( 0.000 7.878 -0.719) 7.911 4.882 ( 0.000 6.170 0.351) 6.180 4.883 ( 0.000 -0.155 0.263) 0.306 4.993 ( 0.000 -19.220 -0.374) 19.224 5.015 ( 0.000 6.251 0.545) 6.275 5.029 ( 0.000 10.093 -0.534) 10.107 5.039 ( 0.000 -6.531 -3.160) 7.255 5.115 ( 0.000 -0.243 2.937) 2.947 5.126 ( 0.000 3.062 -1.601) 3.455 5.135 ( 0.000 -0.639 0.627) 0.895 5.190 ( 0.000 1.372 -0.415) 1.433 5.215 ( 0.000 -2.313 2.078) 3.110 5.229 ( 0.000 -0.845 1.607) 1.815 5.301 ( 0.000 1.190 7.762) 7.852 5.359 ( 0.000 0.643 0.830) 1.050 5.408 ( 0.000 0.011 0.562) 0.562 5.415 ( 0.000 -4.182 0.515) 4.214 5.428 ( 0.000 -3.481 2.906) 4.535 5.461 ( 0.000 0.241 -4.388) 4.394 5.721 ( 0.000 6.683 6.924) 9.623 5.847 ( 0.000 11.341 -5.318) 12.525 6.042 ( 0.000 8.088 6.824) 10.582 6.166 ( 0.000 -7.266 -0.922) 7.324 6.169 ( 0.000 -8.247 2.659) 8.665 6.282 ( 0.000 -3.197 2.652) 4.154 6.395 ( 0.000 -0.234 -5.427) 5.432 6.409 ( 0.000 0.063 -16.678) 16.678 6.567 ( 0.000 -9.225 -2.428) 9.539 6.580 ( 0.000 -3.405 -1.426) 3.692 6.608 ( 0.000 -5.590 -0.636) 5.626 6.612 ( 0.000 -12.514 -1.959) 12.666 6.641 ( 0.000 -0.735 1.353) 1.539 6.652 ( 0.000 -4.679 0.603) 4.718 6.733 ( 0.000 -10.394 0.896) 10.433 6.758 ( 0.000 -6.968 -1.628) 7.155 6.808 ( 0.000 -7.792 -1.075) 7.866 6.846 ( 0.000 -4.843 -5.600) 7.403 7.111 ( 0.000 -7.422 1.958) 7.676 7.152 ( 0.000 -8.773 -1.818) 8.959 7.294 ( 0.000 -3.038 -4.524) 5.449 7.318 ( 0.000 -4.215 -2.515) 4.909 7.415 ( 0.000 -3.852 -8.255) 9.109 7.465 ( 0.000 -4.847 -8.891) 10.126 7.796 ( 0.000 0.029 8.401) 8.401 7.827 ( 0.000 0.376 5.738) 5.750 7.909 ( 0.000 -0.681 8.576) 8.603 7.949 ( 0.000 -1.168 5.516) 5.639 ======================= Grid point 46 (20/28) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( -5.102 6.853 4.272) 9.552 0.559 ( -7.753 14.962 3.478) 17.207 0.614 ( -3.448 5.495 -2.025) 6.796 0.634 ( -5.584 11.096 -2.680) 12.707 0.739 ( 1.208 5.525 7.516) 9.406 0.784 ( -1.812 5.041 4.706) 7.130 0.828 ( 1.505 3.641 3.640) 5.364 0.861 ( 0.274 1.273 6.396) 6.527 0.898 ( 1.566 3.908 -2.986) 5.161 0.909 ( -0.290 4.965 3.114) 5.868 0.966 ( 1.090 3.332 1.433) 3.787 0.986 ( -1.937 2.949 -0.897) 3.641 0.998 ( 1.617 5.403 -0.994) 5.727 1.031 ( -0.104 4.202 -1.847) 4.591 1.046 ( -1.143 2.920 -3.828) 4.948 1.047 ( 0.442 5.584 -1.482) 5.794 1.083 ( 1.564 2.640 1.898) 3.608 1.112 ( -0.137 2.838 0.960) 2.999 1.136 ( -0.293 3.570 -1.318) 3.816 1.138 ( 0.126 1.727 0.058) 1.732 1.144 ( -0.128 1.221 -1.553) 1.980 1.164 ( -0.082 1.676 -0.525) 1.758 1.165 ( -1.081 1.258 0.520) 1.738 1.179 ( -0.914 1.441 0.090) 1.709 1.215 ( -0.148 1.974 2.269) 3.012 1.239 ( -1.267 1.287 1.092) 2.111 1.244 ( 0.964 2.085 -0.349) 2.323 1.257 ( -0.866 1.840 -0.458) 2.085 1.274 ( 4.100 3.351 0.521) 5.321 1.303 ( 1.985 2.953 -1.096) 3.723 1.323 ( -0.069 1.562 -0.007) 1.563 1.335 ( 0.537 1.098 -0.698) 1.408 1.340 ( 1.003 1.756 0.310) 2.046 1.356 ( 0.064 1.728 0.606) 1.832 1.361 ( 1.555 2.891 0.609) 3.339 1.366 ( 1.064 3.039 0.028) 3.219 1.402 ( 1.334 2.208 -1.772) 3.130 1.417 ( 0.346 3.200 -0.566) 3.268 1.441 ( 0.309 3.647 0.018) 3.660 1.453 ( -0.260 3.065 0.779) 3.174 1.484 ( -0.020 2.547 -2.927) 3.880 1.491 ( -0.144 3.454 -2.920) 4.525 1.555 ( -0.343 2.678 0.515) 2.749 1.574 ( -1.556 3.030 -0.410) 3.431 1.592 ( 0.562 3.199 0.058) 3.249 1.612 ( -1.044 3.108 -0.153) 3.282 1.642 ( 0.319 1.387 -1.062) 1.775 1.649 ( -0.302 1.234 -1.562) 2.013 1.680 ( 0.440 4.610 1.719) 4.940 1.689 ( -0.322 3.968 1.211) 4.162 1.764 ( 0.239 3.684 -1.102) 3.853 1.772 ( -0.447 2.550 -1.281) 2.889 1.978 ( 0.840 6.837 5.866) 9.048 1.992 ( 0.637 10.354 0.443) 10.383 1.996 ( -0.922 5.984 4.563) 7.582 2.023 ( -1.512 10.167 -1.509) 10.389 2.183 ( 0.769 3.717 -0.206) 3.801 2.221 ( -2.285 3.279 -0.532) 4.032 2.250 ( 1.069 3.771 -2.638) 4.724 2.267 ( 0.290 3.276 -0.343) 3.307 2.278 ( 0.219 2.728 1.217) 2.996 2.296 ( -0.276 5.771 -0.375) 5.789 2.319 ( -0.180 4.702 -1.698) 5.003 2.335 ( -0.941 3.267 -0.348) 3.418 2.363 ( 0.768 1.021 -7.714) 7.819 2.380 ( -0.837 -1.006 -9.680) 9.768 2.568 ( 0.224 -1.989 -5.845) 6.178 2.574 ( -0.301 -2.251 -6.430) 6.819 2.847 ( 0.014 0.833 5.422) 5.486 2.850 ( -0.180 0.364 5.114) 5.130 2.994 ( -0.006 -0.255 4.750) 4.757 2.997 ( -0.280 -0.348 4.429) 4.452 3.969 ( 8.558 7.002 0.896) 11.093 4.012 ( 4.947 3.732 -3.247) 6.996 4.144 ( -3.321 5.901 4.519) 8.141 4.216 ( -6.999 7.429 -2.519) 10.513 4.291 ( -0.821 5.036 6.358) 8.152 4.374 ( -6.566 6.034 -1.661) 9.071 4.467 ( -2.477 -0.601 -1.541) 2.979 4.469 ( -2.533 0.279 -1.803) 3.122 4.696 ( -0.933 -1.049 5.807) 5.974 4.729 ( -2.406 -5.109 4.277) 7.084 4.770 ( -0.569 -6.000 1.093) 6.125 4.810 ( -5.086 -0.027 1.166) 5.218 4.830 ( 0.502 -0.907 -3.242) 3.404 4.861 ( -1.278 1.996 -0.566) 2.437 4.880 ( -0.476 10.358 0.922) 10.410 4.896 ( -1.873 5.792 -0.644) 6.122 4.971 ( -0.019 1.026 1.627) 1.924 4.996 ( 0.021 0.164 1.211) 1.222 5.021 ( -1.702 2.492 0.424) 3.048 5.048 ( -1.703 0.412 -1.519) 2.319 5.102 ( 1.381 2.879 1.372) 3.475 5.118 ( 0.902 2.952 -0.980) 3.238 5.154 ( -1.285 -1.225 2.263) 2.877 5.184 ( -1.723 -3.495 -0.262) 3.905 5.240 ( 4.348 -5.219 5.661) 8.843 5.292 ( 7.164 -6.304 1.897) 9.730 5.320 ( -1.792 0.565 1.465) 2.383 5.385 ( 0.299 2.323 -1.389) 2.723 5.449 ( 4.202 -5.246 1.985) 7.008 5.469 ( 5.116 -4.010 0.808) 6.550 5.510 ( 5.919 -3.287 0.907) 6.831 5.533 ( 5.396 -1.677 -2.395) 6.137 5.742 ( -2.575 -0.270 5.742) 6.299 5.798 ( -7.978 -3.102 -0.628) 8.583 5.899 ( -7.004 -2.799 3.267) 8.220 5.931 ( -5.722 1.160 0.004) 5.839 6.250 ( 5.661 1.267 0.067) 5.802 6.339 ( -2.163 0.732 -3.370) 4.070 6.413 ( 2.129 1.906 -1.481) 3.219 6.427 ( 1.380 1.276 -6.071) 6.356 6.533 ( -3.793 -1.464 -5.220) 6.617 6.535 ( -4.083 -0.558 -4.802) 6.328 6.600 ( 0.149 -8.609 0.753) 8.643 6.610 ( -0.777 -8.336 -0.142) 8.373 6.651 ( 0.855 -4.258 -0.805) 4.417 6.665 ( 0.036 -5.264 -2.050) 5.649 6.772 ( 3.074 -11.249 -0.120) 11.662 6.794 ( 1.881 -9.858 -2.313) 10.299 6.861 ( 7.148 -8.045 2.913) 11.149 6.942 ( 6.676 -6.552 -5.450) 10.826 7.039 ( -6.424 -7.908 2.198) 10.422 7.092 ( -5.693 -8.274 -2.887) 10.450 7.294 ( 0.408 -2.659 -2.923) 3.973 7.313 ( -0.934 -3.242 -1.555) 3.715 7.408 ( 0.362 -2.646 -10.437) 10.773 7.438 ( -2.109 -3.410 -10.062) 10.831 7.816 ( 1.601 -0.153 8.685) 8.833 7.836 ( 0.150 -0.167 7.459) 7.463 7.904 ( 0.180 -0.473 6.853) 6.872 7.929 ( -1.680 -0.899 5.411) 5.737 ======================= Grid point 48 (21/28) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( 0.000 3.700 3.427) 5.043 0.733 ( 0.000 3.318 -2.230) 3.998 0.782 ( 0.000 5.710 2.775) 6.349 0.827 ( 0.000 4.425 -2.084) 4.891 0.903 ( 0.000 5.405 3.454) 6.414 0.931 ( 0.000 4.772 1.649) 5.049 0.938 ( 0.000 7.508 -1.353) 7.629 0.964 ( 0.000 5.574 3.072) 6.364 0.988 ( 0.000 7.230 0.318) 7.237 1.006 ( 0.000 2.852 -1.930) 3.444 1.050 ( 0.000 5.480 2.471) 6.011 1.092 ( 0.000 3.574 0.278) 3.585 1.095 ( 0.000 3.920 0.893) 4.020 1.110 ( 0.000 3.061 -0.748) 3.151 1.113 ( 0.000 5.019 3.047) 5.871 1.144 ( 0.000 3.707 0.096) 3.708 1.145 ( 0.000 0.818 -0.431) 0.924 1.171 ( 0.000 3.300 -1.721) 3.722 1.174 ( 0.000 1.974 1.204) 2.312 1.181 ( 0.000 2.313 -1.221) 2.616 1.187 ( 0.000 -1.052 0.168) 1.066 1.208 ( 0.000 2.812 -0.579) 2.871 1.222 ( 0.000 2.380 0.169) 2.386 1.229 ( 0.000 4.193 -0.854) 4.279 1.241 ( 0.000 1.569 2.131) 2.646 1.274 ( 0.000 4.724 -0.217) 4.729 1.297 ( 0.000 5.238 0.335) 5.248 1.297 ( 0.000 3.875 -1.028) 4.009 1.332 ( 0.000 1.097 0.346) 1.150 1.351 ( 0.000 2.840 -1.044) 3.025 1.369 ( 0.000 1.657 -0.075) 1.659 1.370 ( 0.000 2.725 -0.004) 2.725 1.390 ( 0.000 2.550 1.830) 3.139 1.403 ( 0.000 2.763 0.989) 2.935 1.406 ( 0.000 3.468 0.562) 3.513 1.416 ( 0.000 3.178 -1.185) 3.392 1.432 ( 0.000 3.218 1.294) 3.469 1.462 ( 0.000 2.514 1.177) 2.776 1.489 ( 0.000 2.121 -0.142) 2.126 1.498 ( 0.000 2.275 2.074) 3.078 1.532 ( 0.000 2.311 -4.804) 5.331 1.533 ( 0.000 0.621 -1.337) 1.474 1.566 ( 0.000 -1.283 1.612) 2.061 1.575 ( 0.000 -1.183 1.725) 2.091 1.667 ( 0.000 3.397 -1.802) 3.846 1.678 ( 0.000 1.895 0.339) 1.925 1.692 ( 0.000 1.742 -2.814) 3.310 1.701 ( 0.000 1.340 -1.932) 2.351 1.765 ( 0.000 2.889 1.233) 3.141 1.766 ( 0.000 2.969 1.568) 3.357 1.801 ( 0.000 1.370 0.200) 1.384 1.801 ( 0.000 1.938 0.083) 1.940 2.071 ( 0.000 0.167 4.115) 4.118 2.087 ( 0.000 1.310 1.721) 2.163 2.173 ( 0.000 -6.525 0.610) 6.553 2.179 ( 0.000 -2.674 1.268) 2.959 2.222 ( 0.000 10.006 -0.601) 10.024 2.243 ( 0.000 3.702 -1.689) 4.069 2.312 ( 0.000 0.301 -7.301) 7.307 2.318 ( 0.000 -2.029 -7.221) 7.501 2.343 ( 0.000 3.383 0.160) 3.387 2.352 ( 0.000 5.541 -0.333) 5.551 2.408 ( 0.000 10.372 0.138) 10.373 2.443 ( 0.000 6.752 -1.484) 6.913 2.490 ( 0.000 6.381 -3.515) 7.285 2.494 ( 0.000 5.802 -0.935) 5.877 2.526 ( 0.000 1.832 -6.617) 6.866 2.534 ( 0.000 0.620 -9.055) 9.077 2.872 ( 0.000 2.929 5.553) 6.278 2.889 ( 0.000 3.570 3.953) 5.326 3.006 ( 0.000 1.239 5.313) 5.456 3.008 ( 0.000 1.160 5.144) 5.273 4.104 ( 0.000 4.289 1.353) 4.497 4.118 ( 0.000 8.969 0.123) 8.970 4.191 ( 0.000 -21.048 3.302) 21.306 4.275 ( 0.000 -21.646 -4.505) 22.110 4.299 ( 0.000 -1.074 8.454) 8.522 4.410 ( 0.000 -0.058 1.976) 1.977 4.462 ( 0.000 -5.093 -0.274) 5.100 4.463 ( 0.000 -0.873 -1.804) 2.004 4.518 ( 0.000 -2.134 0.976) 2.346 4.562 ( 0.000 -0.455 -0.765) 0.890 4.585 ( 0.000 6.555 -2.753) 7.110 4.588 ( 0.000 3.549 -2.482) 4.331 4.716 ( 0.000 -12.227 4.171) 12.918 4.778 ( 0.000 -11.332 -1.797) 11.474 4.791 ( 0.000 -8.415 5.895) 10.275 4.862 ( 0.000 -7.275 -1.530) 7.434 4.940 ( 0.000 1.107 0.510) 1.219 4.969 ( 0.000 -0.744 -0.855) 1.134 5.116 ( 0.000 0.135 3.149) 3.152 5.127 ( 0.000 -2.529 3.545) 4.355 5.135 ( 0.000 0.383 2.731) 2.757 5.139 ( 0.000 -0.782 0.493) 0.925 5.177 ( 0.000 3.757 4.207) 5.640 5.270 ( 0.000 6.486 -1.996) 6.786 5.294 ( 0.000 -4.898 5.432) 7.314 5.300 ( 0.000 -2.895 2.287) 3.689 5.340 ( 0.000 7.330 -0.634) 7.357 5.357 ( 0.000 7.188 -1.749) 7.398 5.447 ( 0.000 6.081 2.627) 6.625 5.464 ( 0.000 3.748 1.145) 3.919 5.587 ( 0.000 9.814 2.135) 10.044 5.630 ( 0.000 8.714 -3.258) 9.303 5.857 ( 0.000 3.866 4.928) 6.264 5.944 ( 0.000 1.351 -4.375) 4.579 6.104 ( 0.000 -0.652 1.786) 1.902 6.114 ( 0.000 -0.985 0.143) 0.995 6.146 ( 0.000 -10.037 4.895) 11.167 6.236 ( 0.000 -15.387 -3.291) 15.734 6.272 ( 0.000 11.007 -0.799) 11.036 6.381 ( 0.000 -4.071 -7.174) 8.248 6.392 ( 0.000 -2.307 -1.540) 2.774 6.443 ( 0.000 -5.889 -3.425) 6.812 6.461 ( 0.000 -6.565 -0.434) 6.580 6.491 ( 0.000 -6.328 0.243) 6.333 6.510 ( 0.000 -8.204 -0.727) 8.236 6.528 ( 0.000 -3.105 0.229) 3.114 6.587 ( 0.000 -6.175 -3.796) 7.248 6.592 ( 0.000 -1.991 -2.223) 2.984 6.716 ( 0.000 -1.704 1.004) 1.977 6.799 ( 0.000 -0.741 -9.604) 9.632 6.846 ( 0.000 -17.599 0.343) 17.603 6.858 ( 0.000 -18.242 -0.823) 18.261 7.239 ( 0.000 -2.009 -6.405) 6.713 7.257 ( 0.000 -1.526 -5.306) 5.521 7.362 ( 0.000 -1.413 -8.291) 8.411 7.407 ( 0.000 -0.944 -10.128) 10.172 7.821 ( 0.000 2.377 9.887) 10.169 7.853 ( 0.000 1.692 7.826) 8.007 7.905 ( 0.000 0.692 7.335) 7.367 7.929 ( 0.000 -0.683 6.282) 6.319 ======================= Grid point 49 (22/28) ======================= q-point: ( 0.33 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 3.959 8.452 2.389) 9.634 0.753 ( 2.141 6.549 -1.580) 7.069 0.791 ( -0.355 5.531 1.569) 5.760 0.804 ( -2.965 5.912 -0.042) 6.613 0.876 ( -2.028 7.261 2.090) 7.823 0.888 ( -2.690 5.880 0.068) 6.467 0.928 ( -0.456 4.509 1.489) 4.770 0.940 ( -1.951 5.576 0.691) 5.948 0.989 ( 1.371 5.461 2.387) 6.116 1.009 ( -0.215 3.872 -0.021) 3.878 1.035 ( 0.372 5.361 2.319) 5.852 1.081 ( -2.435 4.468 0.625) 5.126 1.096 ( 0.247 3.277 -0.787) 3.379 1.109 ( 0.446 4.617 0.692) 4.690 1.118 ( -0.319 3.793 -1.350) 4.038 1.128 ( -1.518 3.463 -0.657) 3.838 1.147 ( 0.467 2.631 -0.127) 2.675 1.159 ( 0.988 1.901 -0.731) 2.264 1.176 ( -0.268 1.321 1.441) 1.973 1.182 ( 0.144 2.031 0.412) 2.078 1.199 ( 0.107 3.101 0.945) 3.244 1.212 ( -0.842 3.265 -0.168) 3.376 1.217 ( 1.607 3.541 -0.615) 3.937 1.227 ( 0.002 3.983 -0.771) 4.056 1.250 ( 1.010 0.745 2.206) 2.538 1.282 ( -1.175 3.008 1.685) 3.643 1.302 ( 0.494 3.025 -0.543) 3.113 1.309 ( -0.313 3.183 -1.145) 3.398 1.340 ( 0.589 2.643 -0.588) 2.770 1.347 ( 0.877 1.197 -0.526) 1.574 1.357 ( -1.103 2.358 -0.597) 2.670 1.364 ( -0.453 2.391 -0.691) 2.530 1.394 ( 0.181 2.485 1.113) 2.729 1.398 ( -0.229 2.397 1.407) 2.789 1.418 ( 0.478 1.809 -0.848) 2.054 1.422 ( 0.465 2.127 -0.892) 2.353 1.458 ( 2.370 3.702 1.562) 4.664 1.475 ( 0.555 2.323 0.438) 2.428 1.494 ( 0.463 1.621 1.172) 2.054 1.499 ( -0.044 2.062 2.173) 2.996 1.534 ( 0.541 1.484 -1.575) 2.230 1.547 ( 0.685 1.692 -3.065) 3.568 1.569 ( 0.186 -0.673 1.040) 1.252 1.579 ( -0.088 -0.912 1.005) 1.360 1.662 ( -0.534 3.224 -0.675) 3.337 1.666 ( -0.792 2.346 0.079) 2.477 1.690 ( -0.232 1.609 -2.566) 3.038 1.691 ( -0.403 1.571 -2.671) 3.125 1.764 ( 0.011 2.795 1.348) 3.103 1.766 ( -0.139 2.765 1.324) 3.069 1.800 ( 0.094 1.312 0.415) 1.380 1.803 ( -0.059 1.488 0.386) 1.539 2.073 ( 0.256 0.686 3.465) 3.541 2.081 ( -0.449 1.189 2.277) 2.608 2.175 ( 0.178 -5.595 0.636) 5.634 2.178 ( -0.102 -4.150 0.963) 4.261 2.223 ( 0.183 9.749 -0.843) 9.787 2.233 ( -0.767 6.773 -1.464) 6.972 2.313 ( 0.118 -1.245 -7.506) 7.610 2.316 ( -0.153 -1.975 -7.365) 7.627 2.346 ( 0.302 4.209 0.087) 4.221 2.351 ( -0.154 5.058 -0.290) 5.069 2.422 ( 1.286 8.912 0.375) 9.012 2.443 ( -0.324 6.246 -0.242) 6.259 2.482 ( -0.457 8.543 -3.161) 9.121 2.486 ( -0.610 6.913 -1.966) 7.214 2.525 ( 0.065 0.930 -7.452) 7.510 2.530 ( -0.312 0.580 -8.573) 8.598 2.883 ( 0.828 3.421 5.285) 6.350 2.892 ( 0.062 3.738 4.490) 5.843 3.001 ( -0.254 1.340 5.143) 5.321 3.003 ( -0.381 1.311 5.016) 5.198 4.107 ( 0.292 3.985 1.128) 4.152 4.114 ( -0.254 3.690 0.401) 3.720 4.266 ( 3.961 0.059 2.811) 4.857 4.293 ( 0.812 -4.948 2.330) 5.529 4.335 ( 4.500 -8.373 0.977) 9.555 4.377 ( 0.954 -4.746 -0.369) 4.855 4.422 ( -2.926 -1.765 0.015) 3.417 4.453 ( -1.390 -6.223 -1.490) 6.548 4.546 ( 1.349 5.680 4.904) 7.624 4.569 ( 0.113 -2.479 2.676) 3.650 4.603 ( 0.763 -3.848 -0.898) 4.025 4.652 ( -1.842 -2.733 0.043) 3.296 4.690 ( 0.723 -7.138 -0.937) 7.235 4.773 ( -3.278 -6.941 -3.025) 8.251 4.793 ( 3.266 -13.663 1.606) 14.140 4.834 ( -0.587 -11.342 -1.169) 11.417 4.970 ( 2.077 0.128 0.787) 2.225 4.977 ( 0.650 -0.057 0.624) 0.903 5.055 ( -3.365 0.010 2.282) 4.066 5.073 ( -3.879 -0.314 1.347) 4.118 5.125 ( -0.537 -1.770 1.417) 2.330 5.133 ( -0.626 -0.549 1.408) 1.636 5.204 ( -0.809 4.049 2.996) 5.102 5.220 ( -3.134 1.668 3.023) 4.663 5.268 ( 5.054 3.108 4.536) 7.469 5.324 ( 4.029 5.204 -4.348) 7.888 5.428 ( -1.700 5.650 4.147) 7.212 5.443 ( 0.341 3.049 0.104) 3.069 5.458 ( 5.461 2.416 0.859) 6.033 5.470 ( 3.319 2.681 2.477) 4.933 5.577 ( 0.395 5.913 2.694) 6.510 5.622 ( -2.052 5.493 -2.583) 6.408 5.750 ( -8.819 3.751 2.014) 9.793 5.762 ( -8.141 0.990 0.653) 8.227 5.928 ( -7.137 0.153 1.218) 7.241 5.942 ( -7.361 -2.523 -0.230) 7.785 6.303 ( 3.765 -1.837 -3.110) 5.217 6.341 ( 6.436 -9.254 -0.306) 11.277 6.361 ( -0.509 -4.419 -4.138) 6.076 6.393 ( 1.453 -6.749 -1.051) 6.983 6.432 ( 2.440 -4.422 -3.426) 6.103 6.453 ( 0.060 -6.627 -4.891) 8.236 6.490 ( 2.528 -2.525 0.347) 3.590 6.502 ( 4.405 -0.941 -0.677) 4.555 6.529 ( -0.499 -2.166 1.702) 2.800 6.535 ( 2.418 -8.960 1.252) 9.364 6.569 ( -0.992 -4.675 -1.935) 5.156 6.591 ( -1.332 -5.392 -3.256) 6.438 6.683 ( -1.496 -8.758 1.859) 9.077 6.749 ( -5.517 -13.549 -3.708) 15.092 6.863 ( 1.832 -5.079 -4.668) 7.137 6.874 ( 0.806 -8.836 -4.040) 9.749 7.250 ( 0.911 -1.511 -5.004) 5.306 7.262 ( -0.024 -1.333 -4.375) 4.574 7.374 ( 1.127 -0.916 -9.466) 9.577 7.398 ( -0.955 -0.682 -10.156) 10.224 7.833 ( 1.018 1.840 9.818) 10.041 7.850 ( -0.469 1.280 8.988) 9.091 7.908 ( 0.435 1.011 6.421) 6.515 7.921 ( -0.719 0.104 6.101) 6.144 ======================= Grid point 51 (23/28) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 0.000 7.002 0.974) 7.069 0.819 ( 0.000 4.656 -2.016) 5.074 0.877 ( 0.000 3.103 -1.079) 3.285 0.891 ( 0.000 1.543 -1.537) 2.178 0.961 ( 0.000 1.985 0.682) 2.098 1.010 ( 0.000 1.852 -4.178) 4.570 1.028 ( 0.000 3.504 3.098) 4.677 1.051 ( 0.000 3.076 0.509) 3.118 1.097 ( 0.000 3.539 1.294) 3.768 1.108 ( 0.000 2.775 -0.436) 2.809 1.142 ( 0.000 2.558 -0.036) 2.558 1.151 ( 0.000 1.133 -0.117) 1.139 1.163 ( 0.000 1.640 1.661) 2.334 1.164 ( 0.000 2.076 1.195) 2.395 1.166 ( 0.000 2.401 1.391) 2.775 1.176 ( 0.000 3.834 -0.239) 3.841 1.210 ( 0.000 3.659 0.463) 3.688 1.217 ( 0.000 1.436 0.097) 1.439 1.222 ( 0.000 3.127 3.024) 4.350 1.227 ( 0.000 3.396 -0.005) 3.396 1.242 ( 0.000 4.261 -0.843) 4.344 1.271 ( 0.000 3.366 -0.168) 3.370 1.277 ( 0.000 2.970 0.980) 3.127 1.296 ( 0.000 3.512 0.346) 3.529 1.307 ( 0.000 2.319 -0.546) 2.382 1.308 ( 0.000 0.115 -1.777) 1.781 1.364 ( 0.000 2.007 0.692) 2.123 1.376 ( 0.000 2.477 0.842) 2.616 1.392 ( 0.000 3.000 -0.733) 3.088 1.394 ( 0.000 1.554 0.255) 1.575 1.411 ( 0.000 2.582 0.446) 2.620 1.421 ( 0.000 2.298 1.044) 2.524 1.425 ( 0.000 1.486 1.204) 1.913 1.429 ( 0.000 0.004 1.229) 1.229 1.446 ( 0.000 -0.115 -0.106) 0.156 1.448 ( 0.000 0.267 -0.254) 0.369 1.503 ( 0.000 0.975 1.621) 1.892 1.510 ( 0.000 2.848 2.542) 3.817 1.531 ( 0.000 1.523 0.161) 1.532 1.537 ( 0.000 0.898 -0.505) 1.030 1.542 ( 0.000 2.129 -0.358) 2.159 1.559 ( 0.000 0.416 -0.312) 0.520 1.565 ( 0.000 0.415 -0.048) 0.418 1.589 ( 0.000 4.297 0.531) 4.330 1.667 ( 0.000 -1.473 -0.946) 1.751 1.668 ( 0.000 -1.843 0.089) 1.845 1.710 ( 0.000 -1.037 -0.091) 1.041 1.719 ( 0.000 -0.095 -0.377) 0.389 1.790 ( 0.000 -0.801 0.898) 1.203 1.795 ( 0.000 -0.754 0.784) 1.088 1.821 ( 0.000 0.334 0.724) 0.797 1.835 ( 0.000 0.509 0.316) 0.599 1.991 ( 0.000 -9.888 0.842) 9.924 2.024 ( 0.000 -6.484 1.803) 6.730 2.030 ( 0.000 -4.217 2.787) 5.055 2.052 ( 0.000 -8.773 -0.954) 8.825 2.160 ( 0.000 -5.041 -5.879) 7.744 2.236 ( 0.000 -4.367 -10.204) 11.100 2.313 ( 0.000 -2.548 -7.044) 7.490 2.341 ( 0.000 -2.139 -9.401) 9.642 2.428 ( 0.000 3.971 1.907) 4.405 2.456 ( 0.000 4.405 -0.920) 4.500 2.515 ( 0.000 4.150 1.414) 4.384 2.528 ( 0.000 4.326 0.119) 4.327 2.643 ( 0.000 9.383 -3.146) 9.896 2.645 ( 0.000 10.227 -3.187) 10.712 2.716 ( 0.000 11.674 -1.695) 11.797 2.725 ( 0.000 11.152 -2.501) 11.429 2.990 ( 0.000 7.783 4.667) 9.075 3.004 ( 0.000 6.598 3.385) 7.415 3.055 ( 0.000 4.314 4.891) 6.521 3.058 ( 0.000 4.014 4.838) 6.286 3.815 ( 0.000 -6.996 2.593) 7.461 3.903 ( 0.000 -7.989 -5.582) 9.746 4.199 ( 0.000 -3.410 1.035) 3.564 4.224 ( 0.000 2.552 2.145) 3.334 4.275 ( 0.000 -2.296 6.771) 7.149 4.365 ( 0.000 0.328 3.449) 3.464 4.411 ( 0.000 1.107 3.964) 4.116 4.441 ( 0.000 -3.475 0.886) 3.586 4.476 ( 0.000 -3.949 2.056) 4.452 4.524 ( 0.000 -8.363 -3.125) 8.928 4.528 ( 0.000 -6.828 2.573) 7.297 4.609 ( 0.000 -4.046 -4.459) 6.021 4.701 ( 0.000 3.362 0.106) 3.363 4.729 ( 0.000 9.977 -3.642) 10.621 4.753 ( 0.000 5.204 5.506) 7.576 4.855 ( 0.000 9.978 -3.293) 10.507 4.927 ( 0.000 -2.146 0.683) 2.252 4.945 ( 0.000 -1.975 0.064) 1.976 5.049 ( 0.000 -5.145 1.051) 5.251 5.051 ( 0.000 -5.165 2.259) 5.637 5.088 ( 0.000 -2.902 6.321) 6.956 5.113 ( 0.000 -1.437 5.880) 6.053 5.177 ( 0.000 -6.165 3.086) 6.894 5.201 ( 0.000 -5.902 1.000) 5.986 5.245 ( 0.000 1.999 5.193) 5.565 5.358 ( 0.000 -2.978 -3.841) 4.860 5.386 ( 0.000 -4.488 -1.340) 4.683 5.388 ( 0.000 0.944 -2.225) 2.417 5.552 ( 0.000 2.393 2.519) 3.475 5.554 ( 0.000 3.227 2.369) 4.003 5.698 ( 0.000 -0.362 0.449) 0.576 5.701 ( 0.000 -6.276 -1.018) 6.358 5.766 ( 0.000 -7.977 2.605) 8.391 5.829 ( 0.000 -12.685 -3.558) 13.175 5.915 ( 0.000 -5.622 5.339) 7.753 5.965 ( 0.000 -8.488 0.562) 8.507 6.139 ( 0.000 4.122 0.815) 4.202 6.163 ( 0.000 2.009 -1.250) 2.366 6.212 ( 0.000 -9.236 0.494) 9.249 6.217 ( 0.000 -8.036 -0.284) 8.041 6.269 ( 0.000 -8.088 0.519) 8.105 6.280 ( 0.000 -9.220 -0.826) 9.257 6.379 ( 0.000 -18.457 -0.217) 18.458 6.396 ( 0.000 -19.108 -2.097) 19.223 6.475 ( 0.000 -2.281 -4.205) 4.783 6.509 ( 0.000 5.470 -7.357) 9.167 6.550 ( 0.000 -0.259 -5.104) 5.111 6.570 ( 0.000 6.926 -4.679) 8.358 6.646 ( 0.000 8.287 0.417) 8.297 6.654 ( 0.000 6.365 -0.778) 6.412 6.766 ( 0.000 6.200 1.786) 6.452 6.840 ( 0.000 3.629 -7.673) 8.488 7.220 ( 0.000 0.194 -7.688) 7.691 7.258 ( 0.000 1.338 -9.715) 9.807 7.352 ( 0.000 0.417 -5.510) 5.526 7.413 ( 0.000 1.165 -10.396) 10.461 7.875 ( 0.000 0.697 10.251) 10.274 7.886 ( 0.000 3.439 10.096) 10.666 7.924 ( 0.000 0.480 7.657) 7.672 7.952 ( 0.000 3.412 5.774) 6.707 ======================= Grid point 52 (24/28) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 2.678 3.590 0.560) 4.514 0.847 ( 1.608 2.893 -2.164) 3.955 0.872 ( -0.268 2.740 -0.257) 2.765 0.886 ( -0.690 2.060 -1.452) 2.613 0.967 ( 0.643 2.877 0.460) 2.984 0.986 ( -1.273 3.608 -0.462) 3.853 1.018 ( -0.826 3.754 -1.273) 4.049 1.028 ( -1.760 3.819 -1.290) 4.398 1.107 ( 0.528 4.508 2.490) 5.177 1.115 ( 1.161 4.705 1.751) 5.153 1.131 ( -0.836 3.554 1.852) 4.094 1.150 ( -0.808 2.148 0.842) 2.445 1.163 ( 0.317 2.766 1.154) 3.014 1.169 ( 0.827 1.394 0.469) 1.688 1.173 ( -0.014 1.533 0.298) 1.562 1.183 ( 0.050 1.390 -0.676) 1.546 1.210 ( 0.334 2.958 0.231) 2.985 1.212 ( 0.136 4.091 0.187) 4.097 1.225 ( 0.058 3.526 -1.006) 3.667 1.232 ( -0.665 3.581 -0.804) 3.730 1.249 ( 1.178 1.162 2.049) 2.634 1.269 ( -0.478 2.813 1.474) 3.212 1.289 ( 0.924 2.489 -0.677) 2.739 1.290 ( 0.252 2.207 0.305) 2.242 1.295 ( -0.057 2.447 1.142) 2.701 1.333 ( -0.860 1.435 0.569) 1.767 1.335 ( -0.072 1.956 -1.200) 2.296 1.369 ( -1.346 1.526 -1.236) 2.380 1.385 ( 0.388 2.455 0.302) 2.504 1.391 ( 0.353 1.778 -0.094) 1.815 1.409 ( -0.499 1.766 0.093) 1.837 1.415 ( -0.595 2.122 0.243) 2.217 1.430 ( 0.216 1.335 1.518) 2.033 1.440 ( -0.577 1.510 1.349) 2.106 1.444 ( 0.416 0.995 0.497) 1.187 1.446 ( 0.126 1.622 0.132) 1.632 1.503 ( 0.400 0.453 1.125) 1.277 1.510 ( -0.003 0.348 1.100) 1.154 1.530 ( -0.053 1.950 0.684) 2.067 1.535 ( -0.499 1.194 0.108) 1.298 1.559 ( 0.937 1.514 -0.360) 1.817 1.563 ( 0.291 0.310 -0.479) 0.641 1.572 ( 0.960 0.945 1.007) 1.682 1.590 ( -0.319 3.177 0.626) 3.254 1.672 ( 0.445 -1.278 -0.451) 1.426 1.675 ( 0.371 -1.556 -0.148) 1.606 1.704 ( -0.330 -0.256 -0.252) 0.488 1.710 ( -0.750 0.045 -0.351) 0.829 1.786 ( -0.189 -0.855 0.840) 1.214 1.789 ( -0.447 -0.809 0.745) 1.188 1.823 ( 0.274 0.511 0.353) 0.678 1.831 ( -0.390 0.631 0.182) 0.764 2.012 ( 1.511 -9.043 0.792) 9.203 2.020 ( -0.220 -6.432 2.277) 6.827 2.025 ( -0.006 -5.682 2.882) 6.371 2.047 ( -0.922 -7.726 0.215) 7.783 2.178 ( 1.802 -5.023 -7.811) 9.460 2.219 ( -1.754 -4.471 -9.800) 10.914 2.312 ( 0.331 -2.874 -7.459) 8.001 2.329 ( -1.022 -2.561 -8.760) 9.184 2.444 ( 1.354 4.581 1.464) 4.996 2.461 ( 0.078 5.177 -0.161) 5.180 2.506 ( -0.403 3.357 1.067) 3.545 2.516 ( -1.009 3.836 0.180) 3.971 2.650 ( 0.484 10.098 -3.157) 10.591 2.652 ( 0.376 10.494 -3.315) 11.011 2.717 ( 0.110 11.209 -1.869) 11.364 2.722 ( -0.311 10.941 -2.332) 11.191 2.997 ( 0.493 7.144 4.392) 8.400 3.004 ( -0.128 6.581 3.776) 7.588 3.060 ( 0.292 4.522 4.830) 6.623 3.061 ( 0.185 4.317 4.829) 6.480 3.958 ( 12.800 -7.598 2.718) 15.131 4.038 ( 11.427 -7.674 -4.436) 14.462 4.186 ( -2.653 -0.939 4.873) 5.628 4.212 ( 0.652 1.489 1.996) 2.574 4.292 ( -9.269 -5.701 5.577) 12.227 4.353 ( 0.372 -2.110 0.912) 2.329 4.379 ( -3.831 -4.747 -1.921) 6.395 4.409 ( -0.642 -7.644 1.477) 7.812 4.432 ( -1.765 0.882 1.582) 2.529 4.471 ( -2.847 -2.191 -2.807) 4.559 4.548 ( 2.774 -7.579 1.620) 8.232 4.592 ( -0.764 -3.744 -2.575) 4.608 4.697 ( 0.667 5.545 2.321) 6.048 4.730 ( -1.401 5.868 -1.357) 6.184 4.791 ( 3.409 7.390 3.825) 8.992 4.844 ( -1.477 9.046 0.029) 9.166 4.951 ( 2.168 -2.465 1.201) 3.496 4.959 ( 1.652 -1.220 1.269) 2.415 5.011 ( -2.568 -3.789 0.701) 4.631 5.026 ( -2.571 -3.412 -0.155) 4.276 5.086 ( 0.237 -1.352 4.476) 4.682 5.103 ( -0.944 -1.181 3.505) 3.817 5.170 ( -0.538 -5.383 3.251) 6.312 5.181 ( -1.468 -5.049 2.284) 5.733 5.325 ( 7.315 0.423 3.624) 8.175 5.389 ( 2.484 -7.418 -1.698) 8.005 5.396 ( 1.422 -5.158 -0.109) 5.351 5.434 ( 2.231 1.231 -3.971) 4.718 5.548 ( -1.553 4.028 4.187) 6.014 5.585 ( -1.883 5.664 0.893) 6.035 5.648 ( 0.965 0.245 2.304) 2.510 5.687 ( -0.149 0.037 -1.761) 1.767 5.734 ( -1.813 -4.125 3.067) 5.451 5.796 ( -2.748 -7.151 -3.149) 8.283 5.842 ( -6.008 -1.666 4.499) 7.688 5.899 ( -6.362 -4.214 -1.192) 7.724 6.092 ( 0.176 -6.136 1.156) 6.246 6.112 ( 0.524 -6.697 -0.924) 6.781 6.174 ( -4.175 -13.141 1.583) 13.878 6.214 ( -4.582 -14.368 -2.230) 15.245 6.277 ( -1.920 -10.051 -0.119) 10.234 6.288 ( -2.103 -10.353 -1.391) 10.655 6.333 ( 2.029 -9.891 0.772) 10.126 6.338 ( 1.481 -10.265 0.405) 10.379 6.528 ( 1.598 0.597 -5.070) 5.349 6.533 ( 0.829 4.698 -5.646) 7.392 6.581 ( 1.366 1.199 -6.575) 6.822 6.587 ( 0.640 3.730 -6.198) 7.262 6.672 ( 1.813 6.698 0.427) 6.952 6.680 ( 1.283 6.503 -0.498) 6.647 6.812 ( 3.273 2.375 -0.503) 4.075 6.848 ( -0.059 1.999 -5.238) 5.607 7.240 ( 1.671 0.567 -6.782) 7.008 7.264 ( -0.152 1.379 -7.551) 7.677 7.362 ( 1.271 -0.333 -7.892) 8.000 7.397 ( -1.606 0.335 -10.061) 10.194 7.880 ( 0.398 1.558 10.360) 10.484 7.886 ( -0.143 3.106 10.310) 10.769 7.931 ( 0.689 0.805 6.944) 7.025 7.946 ( -0.606 2.440 6.072) 6.572 ======================= Grid point 54 (25/28) ======================= q-point: ( 0.00 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 0.000 -1.744 -1.355) 2.209 0.883 ( 0.000 -1.511 -2.220) 2.685 0.903 ( 0.000 2.432 -1.481) 2.848 0.909 ( 0.000 2.829 -2.238) 3.607 1.029 ( 0.000 4.300 0.800) 4.374 1.051 ( 0.000 1.116 -1.733) 2.061 1.063 ( 0.000 0.959 1.166) 1.509 1.088 ( 0.000 1.830 -0.829) 2.009 1.141 ( 0.000 1.138 -0.114) 1.143 1.150 ( 0.000 1.790 -0.706) 1.924 1.162 ( 0.000 0.600 1.700) 1.803 1.166 ( 0.000 1.456 0.172) 1.466 1.195 ( 0.000 1.438 -0.111) 1.442 1.200 ( 0.000 1.290 -1.002) 1.633 1.219 ( 0.000 1.344 2.261) 2.630 1.224 ( 0.000 0.866 1.797) 1.994 1.250 ( 0.000 1.240 -1.004) 1.595 1.264 ( 0.000 1.234 -0.874) 1.512 1.268 ( 0.000 0.531 -0.652) 0.841 1.279 ( 0.000 0.765 -0.541) 0.937 1.301 ( 0.000 1.548 1.553) 2.193 1.319 ( 0.000 0.995 0.410) 1.076 1.321 ( 0.000 -0.081 0.687) 0.692 1.332 ( 0.000 1.254 -0.807) 1.491 1.355 ( 0.000 2.765 1.773) 3.285 1.360 ( 0.000 -0.375 1.339) 1.391 1.373 ( 0.000 -0.919 0.166) 0.933 1.379 ( 0.000 2.386 0.403) 2.420 1.406 ( 0.000 -0.124 0.103) 0.161 1.406 ( 0.000 1.275 -0.120) 1.281 1.425 ( 0.000 -0.161 1.007) 1.020 1.431 ( 0.000 -0.180 0.291) 0.342 1.466 ( 0.000 3.753 1.250) 3.956 1.478 ( 0.000 2.153 0.511) 2.213 1.481 ( 0.000 2.548 1.981) 3.227 1.490 ( 0.000 2.590 0.131) 2.593 1.500 ( 0.000 -0.451 1.014) 1.110 1.521 ( 0.000 -0.106 -0.351) 0.367 1.547 ( 0.000 0.147 0.323) 0.355 1.567 ( 0.000 2.575 0.183) 2.581 1.573 ( 0.000 -0.015 -0.021) 0.026 1.575 ( 0.000 0.645 1.243) 1.400 1.621 ( 0.000 2.956 0.956) 3.107 1.641 ( 0.000 -0.675 0.546) 0.868 1.643 ( 0.000 0.227 3.033) 3.042 1.663 ( 0.000 -2.338 2.391) 3.344 1.675 ( 0.000 0.986 -0.513) 1.111 1.704 ( 0.000 1.538 -0.202) 1.551 1.745 ( 0.000 -2.934 0.174) 2.939 1.745 ( 0.000 -2.561 -0.008) 2.561 1.793 ( 0.000 -5.550 1.116) 5.661 1.793 ( 0.000 -2.988 2.019) 3.606 1.820 ( 0.000 -5.133 0.445) 5.152 1.852 ( 0.000 -9.116 -2.271) 9.395 1.881 ( 0.000 -7.267 3.796) 8.199 1.912 ( 0.000 -6.474 1.843) 6.732 2.114 ( 0.000 0.616 -8.853) 8.875 2.177 ( 0.000 -0.877 -12.416) 12.447 2.240 ( 0.000 -3.378 -9.445) 10.031 2.274 ( 0.000 -3.313 -11.566) 12.031 2.509 ( 0.000 3.585 1.856) 4.037 2.530 ( 0.000 2.748 -0.233) 2.757 2.586 ( 0.000 2.477 1.222) 2.762 2.596 ( 0.000 2.102 0.289) 2.122 2.826 ( 0.000 7.518 -0.957) 7.578 2.837 ( 0.000 7.386 -2.047) 7.664 2.910 ( 0.000 6.625 -0.736) 6.666 2.916 ( 0.000 6.592 -1.309) 6.721 3.099 ( 0.000 3.383 4.446) 5.587 3.110 ( 0.000 3.512 3.405) 4.891 3.178 ( 0.000 6.009 3.818) 7.120 3.183 ( 0.000 5.775 3.282) 6.643 3.892 ( 0.000 12.271 -0.030) 12.271 3.933 ( 0.000 9.257 -3.534) 9.908 4.139 ( 0.000 -4.345 1.430) 4.574 4.163 ( 0.000 -6.364 -0.397) 6.376 4.259 ( 0.000 -2.185 3.178) 3.856 4.307 ( 0.000 0.285 0.013) 0.285 4.403 ( 0.000 3.563 5.708) 6.729 4.405 ( 0.000 2.024 7.239) 7.516 4.431 ( 0.000 1.736 5.589) 5.853 4.470 ( 0.000 -0.775 -0.998) 1.264 4.566 ( 0.000 6.828 -1.109) 6.918 4.598 ( 0.000 0.469 -7.458) 7.473 4.772 ( 0.000 -3.744 4.949) 6.206 4.833 ( 0.000 4.809 2.756) 5.543 4.846 ( 0.000 -4.924 0.344) 4.936 4.864 ( 0.000 1.553 -1.021) 1.859 4.905 ( 0.000 -4.303 3.641) 5.637 4.941 ( 0.000 -6.198 -0.692) 6.236 4.960 ( 0.000 -3.296 2.663) 4.237 4.998 ( 0.000 -1.062 -2.001) 2.265 5.041 ( 0.000 -3.243 4.826) 5.815 5.054 ( 0.000 3.883 7.454) 8.405 5.084 ( 0.000 -6.337 0.698) 6.376 5.121 ( 0.000 1.213 2.658) 2.922 5.222 ( 0.000 -5.271 -0.987) 5.363 5.232 ( 0.000 -3.676 -2.356) 4.366 5.279 ( 0.000 -1.241 0.348) 1.289 5.303 ( 0.000 -9.592 -0.955) 9.639 5.458 ( 0.000 -9.526 3.024) 9.994 5.494 ( 0.000 -8.357 0.864) 8.402 5.499 ( 0.000 -0.389 0.445) 0.592 5.548 ( 0.000 -8.608 -4.905) 9.908 5.744 ( 0.000 -0.037 3.718) 3.718 5.798 ( 0.000 -5.430 -0.083) 5.431 5.837 ( 0.000 -2.197 2.491) 3.321 5.859 ( 0.000 -9.986 0.376) 9.993 5.879 ( 0.000 -8.590 3.791) 9.390 5.922 ( 0.000 -11.321 -0.661) 11.340 6.071 ( 0.000 -7.172 -0.223) 7.175 6.073 ( 0.000 -7.458 -0.067) 7.458 6.102 ( 0.000 -6.499 0.237) 6.503 6.118 ( 0.000 -5.285 -0.684) 5.329 6.311 ( 0.000 5.699 0.350) 5.710 6.316 ( 0.000 5.350 -0.123) 5.352 6.487 ( 0.000 1.278 -4.835) 5.002 6.527 ( 0.000 -0.480 -7.478) 7.493 6.648 ( 0.000 4.765 -8.089) 9.388 6.672 ( 0.000 3.355 -8.825) 9.441 6.802 ( 0.000 5.558 -0.811) 5.616 6.803 ( 0.000 5.606 -0.996) 5.693 6.899 ( 0.000 5.380 1.260) 5.526 6.921 ( 0.000 3.573 -2.277) 4.237 7.243 ( 0.000 1.775 -8.098) 8.290 7.285 ( 0.000 0.648 -11.531) 11.549 7.384 ( 0.000 2.619 -4.736) 5.412 7.438 ( 0.000 0.822 -9.902) 9.936 7.891 ( 0.000 0.858 9.911) 9.948 7.912 ( 0.000 0.013 7.800) 7.800 7.979 ( 0.000 3.501 10.442) 11.013 8.015 ( 0.000 2.188 7.012) 7.345 ======================= Grid point 55 (26/28) ======================= q-point: ( 0.33 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 0.161 -0.054 -0.868) 0.885 0.885 ( -0.457 1.907 -1.873) 2.712 0.903 ( 0.216 0.323 -1.973) 2.011 0.906 ( -0.145 1.618 -2.454) 2.943 1.030 ( 0.362 2.751 0.038) 2.775 1.043 ( -0.756 1.622 -1.335) 2.233 1.070 ( 0.603 1.202 0.463) 1.422 1.082 ( -0.512 1.347 -0.568) 1.549 1.140 ( 0.331 -0.403 0.566) 0.769 1.150 ( -0.170 -0.894 0.093) 0.914 1.168 ( 0.485 1.136 1.318) 1.806 1.176 ( 0.360 0.510 0.485) 0.790 1.196 ( 0.247 1.335 0.310) 1.393 1.205 ( 0.173 0.617 -0.473) 0.797 1.210 ( -0.205 1.923 1.449) 2.417 1.217 ( -0.678 1.561 1.167) 2.064 1.251 ( 0.172 0.963 -0.495) 1.096 1.255 ( -0.680 -0.740 -0.611) 1.176 1.272 ( 0.400 1.669 -0.498) 1.787 1.283 ( -0.763 1.734 -0.612) 1.990 1.300 ( 0.011 1.772 0.788) 1.939 1.306 ( -0.237 2.080 0.014) 2.093 1.321 ( 0.196 2.006 0.606) 2.105 1.336 ( 0.234 1.341 0.194) 1.375 1.351 ( -0.865 0.198 -0.480) 1.009 1.356 ( 1.147 0.847 -0.590) 1.543 1.369 ( -0.676 2.363 1.988) 3.161 1.387 ( -0.966 0.776 0.694) 1.421 1.397 ( 0.732 0.361 0.205) 0.841 1.410 ( 0.819 -0.010 0.109) 0.827 1.422 ( -0.833 0.214 0.796) 1.172 1.426 ( -0.465 0.067 0.249) 0.532 1.464 ( -0.016 2.193 1.632) 2.734 1.471 ( -0.566 1.358 1.325) 1.980 1.488 ( 0.839 2.247 2.066) 3.166 1.499 ( 0.064 1.558 1.284) 2.020 1.512 ( 1.024 1.674 0.259) 1.980 1.526 ( -0.185 0.875 0.143) 0.905 1.537 ( -0.014 0.551 0.518) 0.757 1.557 ( -0.888 0.659 1.315) 1.718 1.575 ( 0.458 1.087 -1.083) 1.601 1.585 ( -0.113 0.679 -0.186) 0.713 1.627 ( 0.914 2.045 0.852) 2.396 1.641 ( -0.242 -0.202 2.360) 2.381 1.643 ( 0.266 -1.068 1.028) 1.506 1.659 ( -1.209 0.570 -0.293) 1.369 1.676 ( 0.947 -1.044 1.722) 2.226 1.697 ( -0.901 0.760 0.647) 1.345 1.743 ( 0.075 -2.479 0.343) 2.504 1.746 ( -0.064 -2.182 0.340) 2.209 1.797 ( 0.419 -3.263 1.445) 3.593 1.802 ( 0.100 -3.756 1.364) 3.998 1.835 ( 1.745 -7.232 -0.224) 7.443 1.854 ( 0.075 -7.939 -1.164) 8.024 1.881 ( 0.153 -6.852 3.677) 7.778 1.899 ( -1.296 -6.794 2.253) 7.274 2.129 ( 1.513 0.378 -10.372) 10.488 2.164 ( -1.476 -0.305 -12.434) 12.525 2.237 ( 0.326 -3.555 -9.356) 10.014 2.258 ( -1.371 -3.416 -10.774) 11.386 2.527 ( 1.645 3.362 1.566) 4.057 2.544 ( 1.104 2.817 -0.093) 3.027 2.569 ( -1.380 2.436 1.355) 3.111 2.580 ( -1.409 2.119 0.261) 2.559 2.839 ( 1.090 7.731 -1.013) 7.872 2.848 ( 0.545 7.719 -1.908) 7.970 2.902 ( -0.444 6.284 -0.865) 6.359 2.908 ( -0.738 6.403 -1.506) 6.619 3.116 ( 1.581 4.146 4.478) 6.304 3.129 ( 1.419 4.316 3.094) 5.497 3.159 ( -1.502 4.732 4.208) 6.508 3.168 ( -1.397 4.796 3.197) 5.931 3.958 ( 6.328 5.835 0.958) 8.661 4.004 ( 6.245 3.007 -2.803) 7.477 4.123 ( -5.572 -5.085 1.901) 7.780 4.165 ( -4.515 -6.871 -0.558) 8.241 4.228 ( 2.430 2.087 1.677) 3.615 4.255 ( -0.341 2.253 -0.128) 2.282 4.363 ( -2.393 0.723 3.679) 4.448 4.397 ( -3.195 0.043 0.741) 3.280 4.423 ( -0.100 1.427 6.866) 7.013 4.459 ( -1.337 1.652 3.093) 3.752 4.559 ( 0.454 4.751 -1.748) 5.083 4.587 ( -1.190 2.643 -4.678) 5.504 4.768 ( 1.032 -2.259 4.150) 4.836 4.802 ( -1.656 -2.548 1.557) 3.414 4.856 ( 0.642 -3.399 2.397) 4.208 4.889 ( -0.110 1.013 5.571) 5.664 4.918 ( 0.776 -3.492 -0.877) 3.683 4.960 ( -1.821 0.895 0.695) 2.144 4.970 ( 3.142 0.084 -0.698) 3.220 4.999 ( 1.889 -2.836 -0.254) 3.417 5.040 ( -0.019 -3.852 4.408) 5.854 5.058 ( -0.911 -2.082 2.806) 3.611 5.087 ( 0.985 -0.690 3.363) 3.571 5.110 ( -1.012 1.506 1.584) 2.409 5.210 ( -0.712 -5.054 0.284) 5.112 5.211 ( -0.958 -5.686 -0.240) 5.771 5.313 ( 2.218 -6.137 0.527) 6.547 5.323 ( 1.140 -10.074 -0.280) 10.142 5.518 ( 2.461 -10.450 0.398) 10.743 5.533 ( 2.826 -8.510 0.903) 9.012 5.550 ( 2.112 -6.964 -1.641) 7.460 5.573 ( 1.432 -6.055 -1.319) 6.360 5.742 ( 1.300 2.551 1.592) 3.276 5.767 ( -1.618 0.184 -0.276) 1.651 5.804 ( -1.178 -0.411 2.941) 3.195 5.820 ( -3.196 1.598 1.672) 3.945 5.913 ( 6.511 -3.823 2.070) 7.829 5.941 ( 4.320 -4.682 -0.738) 6.413 6.086 ( -1.463 -5.365 0.438) 5.578 6.097 ( 0.586 -6.467 -0.088) 6.494 6.134 ( 1.016 -7.231 0.146) 7.303 6.135 ( -0.429 -6.117 0.214) 6.136 6.174 ( -9.195 1.235 0.758) 9.308 6.182 ( -9.021 0.780 -0.031) 9.055 6.559 ( 5.036 1.699 -6.938) 8.739 6.593 ( 4.465 0.247 -9.263) 10.286 6.631 ( -1.806 3.672 -7.739) 8.754 6.657 ( -1.677 2.384 -9.021) 9.480 6.808 ( 0.584 5.403 0.557) 5.463 6.811 ( 0.630 5.253 0.359) 5.303 6.886 ( -0.714 3.210 1.277) 3.528 6.902 ( -1.733 2.269 -1.040) 3.039 7.268 ( 2.398 1.940 -7.974) 8.549 7.303 ( 0.743 1.768 -10.775) 10.944 7.360 ( -1.011 0.324 -6.300) 6.389 7.401 ( -3.194 -0.152 -9.973) 10.473 7.912 ( 1.930 1.507 10.108) 10.400 7.936 ( 1.851 0.871 7.877) 8.138 7.959 ( -1.550 2.342 10.036) 10.422 7.990 ( -2.247 1.483 7.187) 7.675 ======================= Grid point 57 (27/28) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 0.000 -0.230 -1.176) 1.199 0.847 ( 0.000 0.230 -1.176) 1.199 0.934 ( 0.000 -0.305 -2.972) 2.988 0.934 ( 0.000 0.305 -2.972) 2.988 1.053 ( 0.000 -0.144 -0.581) 0.599 1.053 ( 0.000 0.144 -0.581) 0.599 1.109 ( 0.000 -0.775 0.423) 0.883 1.109 ( 0.000 0.775 0.423) 0.883 1.170 ( 0.000 -0.397 0.600) 0.719 1.170 ( 0.000 0.397 0.600) 0.719 1.183 ( 0.000 -2.304 0.188) 2.312 1.183 ( 0.000 2.304 0.188) 2.312 1.205 ( 0.000 -0.157 0.174) 0.235 1.205 ( 0.000 0.157 0.174) 0.235 1.242 ( 0.000 -0.522 0.270) 0.588 1.242 ( 0.000 0.522 0.270) 0.588 1.258 ( 0.000 -2.787 0.609) 2.853 1.258 ( 0.000 2.787 0.609) 2.853 1.278 ( 0.000 -1.925 -0.849) 2.104 1.278 ( 0.000 1.925 -0.849) 2.104 1.289 ( 0.000 -0.512 -0.732) 0.894 1.289 ( 0.000 0.512 -0.732) 0.894 1.337 ( 0.000 -1.308 0.781) 1.523 1.337 ( 0.000 1.308 0.781) 1.523 1.349 ( 0.000 -0.229 -0.379) 0.443 1.349 ( 0.000 0.229 -0.379) 0.443 1.393 ( 0.000 -0.718 0.147) 0.733 1.393 ( 0.000 0.718 0.147) 0.733 1.431 ( 0.000 -0.245 0.047) 0.249 1.431 ( 0.000 0.245 0.047) 0.249 1.439 ( 0.000 -1.092 0.931) 1.435 1.439 ( 0.000 1.092 0.931) 1.435 1.495 ( 0.000 -0.103 1.596) 1.600 1.495 ( 0.000 0.103 1.596) 1.600 1.520 ( 0.000 -1.300 3.184) 3.439 1.520 ( 0.000 1.300 3.184) 3.439 1.530 ( 0.000 -1.360 0.562) 1.471 1.530 ( 0.000 1.360 0.562) 1.471 1.561 ( 0.000 -1.261 -0.769) 1.476 1.561 ( 0.000 1.260 -0.769) 1.476 1.582 ( 0.000 -2.342 3.163) 3.936 1.582 ( 0.000 2.342 3.163) 3.936 1.616 ( 0.000 -1.707 -0.700) 1.845 1.616 ( 0.000 1.707 -0.700) 1.845 1.667 ( 0.000 -0.135 1.242) 1.249 1.667 ( 0.000 0.135 1.242) 1.249 1.684 ( 0.000 -3.328 -0.615) 3.384 1.684 ( 0.000 3.328 -0.615) 3.384 1.733 ( 0.000 -0.538 0.205) 0.576 1.733 ( 0.000 0.538 0.205) 0.576 1.744 ( 0.000 -0.167 0.167) 0.236 1.744 ( 0.000 0.167 0.167) 0.236 1.757 ( 0.000 -3.634 3.172) 4.824 1.757 ( 0.000 3.634 3.172) 4.824 1.796 ( 0.000 -4.764 1.015) 4.871 1.796 ( 0.000 4.764 1.015) 4.871 2.154 ( 0.000 -2.423 -9.885) 10.178 2.154 ( 0.000 2.423 -9.885) 10.178 2.219 ( 0.000 -1.802 -12.525) 12.654 2.219 ( 0.000 1.802 -12.525) 12.654 2.555 ( 0.000 -0.550 1.246) 1.362 2.555 ( 0.000 0.550 1.245) 1.361 2.614 ( 0.000 -0.254 0.906) 0.941 2.614 ( 0.000 0.254 0.906) 0.941 2.914 ( 0.000 -0.388 -1.162) 1.225 2.914 ( 0.000 0.388 -1.162) 1.225 2.979 ( 0.000 -0.223 -0.631) 0.669 2.979 ( 0.000 0.223 -0.631) 0.669 3.142 ( 0.000 -0.414 3.460) 3.485 3.142 ( 0.000 0.414 3.460) 3.485 3.244 ( 0.000 -0.100 3.383) 3.384 3.244 ( 0.000 0.100 3.383) 3.384 4.053 ( 0.000 -0.204 -0.069) 0.215 4.053 ( 0.000 0.204 -0.069) 0.215 4.128 ( 0.000 -0.077 0.126) 0.148 4.128 ( 0.000 0.078 0.126) 0.148 4.302 ( 0.000 -2.082 0.057) 2.082 4.302 ( 0.000 2.082 0.057) 2.083 4.397 ( 0.000 -0.193 -0.210) 0.285 4.397 ( 0.000 0.192 -0.210) 0.285 4.517 ( 0.000 -4.881 2.560) 5.512 4.517 ( 0.000 4.881 2.561) 5.512 4.631 ( 0.000 -8.609 8.040) 11.779 4.631 ( 0.000 8.609 8.040) 11.780 4.774 ( 0.000 -1.259 -0.359) 1.309 4.774 ( 0.000 1.259 -0.359) 1.309 4.811 ( 0.000 -2.845 2.212) 3.604 4.811 ( 0.000 2.845 2.212) 3.604 4.839 ( 0.000 -0.453 -0.370) 0.585 4.839 ( 0.000 0.453 -0.370) 0.585 4.889 ( 0.000 -4.989 -4.289) 6.579 4.889 ( 0.000 4.989 -4.289) 6.579 5.044 ( 0.000 -3.718 6.224) 7.250 5.044 ( 0.000 3.718 6.224) 7.250 5.073 ( 0.000 -0.587 4.477) 4.515 5.073 ( 0.000 0.587 4.477) 4.515 5.242 ( 0.000 -0.212 0.365) 0.422 5.242 ( 0.000 0.212 0.365) 0.422 5.290 ( 0.000 -3.720 -0.992) 3.850 5.290 ( 0.000 3.720 -0.992) 3.850 5.389 ( 0.000 -1.766 -1.654) 2.419 5.389 ( 0.000 1.766 -1.654) 2.419 5.460 ( 0.000 -10.750 0.756) 10.776 5.460 ( 0.000 10.750 0.756) 10.776 5.543 ( 0.000 -5.431 -0.401) 5.446 5.543 ( 0.000 5.431 -0.401) 5.446 5.839 ( 0.000 -2.741 2.365) 3.620 5.839 ( 0.000 2.741 2.365) 3.620 5.871 ( 0.000 -0.750 2.773) 2.872 5.871 ( 0.000 0.751 2.773) 2.872 5.999 ( 0.000 -0.274 0.087) 0.287 5.999 ( 0.000 0.274 0.087) 0.287 6.046 ( 0.000 -1.261 -1.226) 1.759 6.046 ( 0.000 1.261 -1.226) 1.759 6.374 ( 0.000 -0.076 -0.118) 0.141 6.374 ( 0.000 0.076 -0.118) 0.141 6.513 ( 0.000 -1.024 -5.456) 5.552 6.513 ( 0.000 1.024 -5.456) 5.552 6.703 ( 0.000 -0.537 -9.493) 9.508 6.703 ( 0.000 0.537 -9.493) 9.508 6.859 ( 0.000 -0.088 -2.129) 2.130 6.859 ( 0.000 0.088 -2.129) 2.130 6.959 ( 0.000 -0.367 0.676) 0.769 6.959 ( 0.000 0.367 0.676) 0.769 7.278 ( 0.000 -1.256 -9.087) 9.174 7.278 ( 0.000 1.256 -9.087) 9.174 7.433 ( 0.000 -1.509 -7.886) 8.029 7.433 ( 0.000 1.509 -7.886) 8.029 7.906 ( 0.000 -0.574 8.883) 8.901 7.906 ( 0.000 0.574 8.883) 8.901 8.028 ( 0.000 -0.970 8.908) 8.961 8.028 ( 0.000 0.970 8.908) 8.961 ======================= Grid point 59 (28/28) ======================= q-point: ( 0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 2.743 -0.757 -1.615) 3.272 0.880 ( 2.743 0.757 -1.615) 3.272 0.924 ( -1.250 -0.358 -2.593) 2.901 0.924 ( -1.250 0.358 -2.593) 2.901 1.057 ( 0.545 -0.146 -0.155) 0.585 1.057 ( 0.545 0.146 -0.155) 0.585 1.084 ( -2.068 -1.023 0.595) 2.383 1.084 ( -2.068 1.023 0.595) 2.383 1.149 ( -0.697 -1.214 -0.082) 1.402 1.149 ( -0.697 1.214 -0.082) 1.402 1.158 ( -1.427 -1.952 -0.281) 2.435 1.158 ( -1.427 1.953 -0.281) 2.435 1.209 ( 0.701 -0.215 0.336) 0.806 1.209 ( 0.701 0.215 0.336) 0.806 1.230 ( -1.237 -0.035 0.382) 1.295 1.230 ( -1.237 0.035 0.382) 1.295 1.273 ( 0.864 -1.785 0.224) 1.995 1.273 ( 0.864 1.785 0.224) 1.995 1.287 ( -0.321 -1.250 -0.751) 1.494 1.287 ( -0.321 1.250 -0.752) 1.494 1.319 ( 2.045 -0.388 0.530) 2.148 1.319 ( 2.045 0.388 0.530) 2.148 1.335 ( -0.146 -1.090 0.498) 1.207 1.335 ( -0.147 1.090 0.498) 1.207 1.351 ( 1.226 -0.612 -0.658) 1.520 1.351 ( 1.226 0.612 -0.658) 1.520 1.397 ( -1.198 -0.665 1.059) 1.732 1.397 ( -1.198 0.665 1.059) 1.731 1.413 ( 0.059 -0.364 -0.563) 0.673 1.413 ( 0.059 0.364 -0.563) 0.673 1.434 ( -0.873 -1.175 0.405) 1.519 1.434 ( -0.873 1.175 0.405) 1.519 1.497 ( 0.367 -1.296 1.205) 1.807 1.497 ( 0.367 1.296 1.205) 1.807 1.510 ( -0.794 -1.783 1.123) 2.252 1.510 ( -0.794 1.783 1.123) 2.252 1.537 ( 0.767 -0.789 2.053) 2.329 1.537 ( 0.767 0.789 2.053) 2.329 1.554 ( -0.698 -0.982 1.219) 1.714 1.554 ( -0.698 0.982 1.219) 1.714 1.593 ( 0.826 -2.193 1.385) 2.722 1.593 ( 0.826 2.193 1.385) 2.722 1.609 ( -0.687 -2.116 -0.021) 2.224 1.609 ( -0.687 2.116 -0.021) 2.224 1.674 ( 0.680 -1.620 1.284) 2.176 1.674 ( 0.680 1.620 1.284) 2.176 1.685 ( -0.138 -3.186 0.366) 3.210 1.685 ( -0.138 3.186 0.366) 3.210 1.737 ( 0.070 -0.912 1.195) 1.505 1.737 ( 0.070 0.913 1.195) 1.505 1.740 ( 0.077 -0.740 0.683) 1.010 1.740 ( 0.077 0.739 0.684) 1.010 1.773 ( 0.852 -3.182 1.145) 3.488 1.773 ( 0.852 3.183 1.145) 3.488 1.787 ( -0.635 -3.998 0.956) 4.160 1.787 ( -0.635 3.998 0.956) 4.160 2.167 ( 1.210 -2.345 -10.590) 10.914 2.167 ( 1.210 2.345 -10.590) 10.914 2.198 ( -1.692 -2.043 -11.871) 12.163 2.198 ( -1.692 2.043 -11.871) 12.163 2.569 ( 1.301 -0.467 1.116) 1.776 2.569 ( 1.301 0.467 1.116) 1.776 2.598 ( -1.396 -0.321 0.959) 1.724 2.598 ( -1.396 0.321 0.959) 1.724 2.934 ( 1.648 -0.437 -1.152) 2.058 2.934 ( 1.648 0.437 -1.152) 2.058 2.966 ( -1.283 -0.389 -0.873) 1.600 2.966 ( -1.283 0.389 -0.873) 1.600 3.166 ( 2.248 -0.495 3.540) 4.223 3.166 ( 2.248 0.495 3.540) 4.223 3.217 ( -2.402 -0.327 3.455) 4.221 3.217 ( -2.402 0.327 3.455) 4.221 4.048 ( 0.239 -0.968 -0.534) 1.131 4.048 ( 0.239 0.969 -0.534) 1.132 4.084 ( -3.130 -1.171 -0.573) 3.391 4.084 ( -3.130 1.171 -0.573) 3.391 4.310 ( 1.121 -1.132 -0.165) 1.602 4.310 ( 1.121 1.133 -0.165) 1.602 4.355 ( -3.103 -0.596 -0.272) 3.171 4.355 ( -3.102 0.596 -0.272) 3.171 4.535 ( 2.034 -5.330 7.002) 9.032 4.535 ( 2.034 5.331 7.002) 9.032 4.594 ( -3.320 -9.213 9.469) 13.622 4.594 ( -3.320 9.213 9.469) 13.622 4.733 ( 0.692 -1.339 -3.178) 3.518 4.733 ( 0.692 1.339 -3.178) 3.518 4.782 ( -3.259 -4.236 -3.428) 6.349 4.782 ( -3.259 4.236 -3.428) 6.349 4.922 ( 4.305 -1.158 0.146) 4.461 4.922 ( 4.305 1.158 0.146) 4.461 4.940 ( 2.090 -1.420 -0.243) 2.538 4.940 ( 2.090 1.420 -0.243) 2.538 5.065 ( 1.503 -4.497 5.326) 7.130 5.065 ( 1.503 4.497 5.326) 7.130 5.078 ( 0.113 -2.804 4.600) 5.388 5.078 ( 0.113 2.804 4.600) 5.388 5.215 ( -1.841 -3.345 -0.521) 3.854 5.215 ( -1.841 3.345 -0.522) 3.854 5.222 ( -1.754 -0.935 -0.212) 1.999 5.222 ( -1.754 0.935 -0.212) 1.998 5.408 ( 0.211 -2.681 -0.649) 2.766 5.408 ( 0.211 2.681 -0.649) 2.766 5.430 ( -2.298 -4.653 -0.273) 5.197 5.430 ( -2.298 4.653 -0.273) 5.197 5.759 ( 14.963 -0.542 1.151) 15.017 5.759 ( 14.963 0.542 1.151) 15.017 5.869 ( 1.348 -2.076 2.225) 3.328 5.869 ( 1.348 2.076 2.225) 3.328 5.941 ( 7.317 -1.029 1.750) 7.593 5.941 ( 7.317 1.029 1.750) 7.593 5.996 ( -0.069 -1.102 -0.224) 1.127 5.996 ( -0.069 1.102 -0.224) 1.127 6.020 ( -1.916 -1.958 -0.822) 2.860 6.020 ( -1.916 1.958 -0.822) 2.860 6.217 ( -14.565 -0.168 0.089) 14.566 6.217 ( -14.565 0.168 0.089) 14.566 6.586 ( 5.731 -0.864 -7.458) 9.445 6.586 ( 5.731 0.864 -7.458) 9.445 6.676 ( -2.767 -0.625 -9.531) 9.944 6.676 ( -2.767 0.625 -9.531) 9.944 6.869 ( 1.339 -0.105 -0.097) 1.346 6.869 ( 1.339 0.105 -0.097) 1.346 6.920 ( -3.246 -0.378 1.249) 3.498 6.920 ( -3.246 0.379 1.249) 3.498 7.305 ( 2.925 -1.348 -9.333) 9.873 7.305 ( 2.925 1.348 -9.333) 9.873 7.385 ( -4.165 -1.478 -8.608) 9.677 7.385 ( -4.165 1.478 -8.608) 9.677 7.936 ( 2.703 -0.700 8.931) 9.358 7.936 ( 2.703 0.700 8.931) 9.358 7.997 ( -2.840 -0.888 8.941) 9.423 7.997 ( -2.840 0.888 8.941) 9.423 =================== 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 3/14256 10.0 29.528 57.779 31.009 0.000 0.000 0.000 3/14256 20.0 7.957 18.823 8.553 0.000 0.000 -0.000 3/14256 30.0 4.229 10.928 4.722 0.000 0.000 -0.000 3/14256 40.0 2.826 7.607 3.279 0.000 0.000 -0.000 3/14256 50.0 2.098 5.750 2.503 0.000 0.000 -0.000 3/14256 60.0 1.658 4.581 2.014 0.000 0.000 -0.000 3/14256 70.0 1.367 3.793 1.681 0.000 0.000 -0.000 3/14256 80.0 1.162 3.233 1.441 0.000 0.000 -0.000 3/14256 90.0 1.010 2.817 1.262 0.000 0.000 -0.000 3/14256 100.0 0.894 2.497 1.122 0.000 0.000 -0.000 3/14256 110.0 0.803 2.243 1.011 0.000 0.000 0.000 3/14256 120.0 0.728 2.038 0.920 0.000 0.000 0.000 3/14256 130.0 0.667 1.867 0.845 0.000 0.000 0.000 3/14256 140.0 0.615 1.724 0.781 0.000 0.000 0.000 3/14256 150.0 0.571 1.601 0.726 0.000 0.000 0.000 3/14256 160.0 0.533 1.495 0.679 0.000 0.000 0.000 3/14256 170.0 0.500 1.403 0.638 0.000 0.000 0.000 3/14256 180.0 0.471 1.321 0.601 0.000 0.000 0.000 3/14256 190.0 0.445 1.249 0.569 0.000 0.000 0.000 3/14256 200.0 0.422 1.184 0.539 0.000 0.000 0.000 3/14256 210.0 0.401 1.126 0.513 0.000 0.000 0.000 3/14256 220.0 0.382 1.073 0.489 0.000 0.000 0.000 3/14256 230.0 0.365 1.025 0.468 0.000 0.000 0.000 3/14256 240.0 0.349 0.981 0.448 0.000 0.000 0.000 3/14256 250.0 0.335 0.941 0.430 0.000 0.000 0.000 3/14256 260.0 0.322 0.904 0.413 0.000 0.000 0.000 3/14256 270.0 0.309 0.870 0.397 0.000 0.000 0.000 3/14256 280.0 0.298 0.838 0.383 0.000 0.000 0.000 3/14256 290.0 0.288 0.809 0.370 0.000 0.000 0.000 3/14256 300.0 0.278 0.781 0.357 0.000 0.000 0.000 3/14256 310.0 0.269 0.756 0.346 0.000 0.000 0.000 3/14256 320.0 0.260 0.732 0.335 0.000 0.000 0.000 3/14256 330.0 0.252 0.709 0.324 0.000 0.000 0.000 3/14256 340.0 0.245 0.688 0.315 0.000 0.000 0.000 3/14256 350.0 0.238 0.668 0.306 0.000 0.000 0.000 3/14256 360.0 0.231 0.650 0.297 0.000 0.000 0.000 3/14256 370.0 0.225 0.632 0.289 0.000 0.000 0.000 3/14256 380.0 0.219 0.615 0.282 0.000 0.000 0.000 3/14256 390.0 0.213 0.599 0.274 0.000 0.000 0.000 3/14256 400.0 0.208 0.584 0.267 0.000 0.000 0.000 3/14256 410.0 0.202 0.570 0.261 0.000 0.000 0.000 3/14256 420.0 0.198 0.556 0.255 0.000 0.000 0.000 3/14256 430.0 0.193 0.543 0.249 0.000 0.000 0.000 3/14256 440.0 0.189 0.530 0.243 0.000 0.000 0.000 3/14256 450.0 0.184 0.519 0.238 0.000 0.000 0.000 3/14256 460.0 0.180 0.507 0.232 0.000 0.000 0.000 3/14256 470.0 0.176 0.496 0.227 0.000 0.000 0.000 3/14256 480.0 0.173 0.486 0.223 0.000 0.000 0.000 3/14256 490.0 0.169 0.476 0.218 0.000 0.000 0.000 3/14256 500.0 0.166 0.466 0.214 0.000 0.000 0.000 3/14256 510.0 0.162 0.457 0.209 0.000 0.000 0.000 3/14256 520.0 0.159 0.448 0.205 0.000 0.000 0.000 3/14256 530.0 0.156 0.440 0.202 0.000 0.000 0.000 3/14256 540.0 0.153 0.432 0.198 0.000 0.000 0.000 3/14256 550.0 0.151 0.424 0.194 0.000 0.000 0.000 3/14256 560.0 0.148 0.416 0.191 0.000 0.000 0.000 3/14256 570.0 0.145 0.409 0.187 0.000 0.000 0.000 3/14256 580.0 0.143 0.402 0.184 0.000 0.000 0.000 3/14256 590.0 0.140 0.395 0.181 0.000 0.000 0.000 3/14256 600.0 0.138 0.388 0.178 0.000 0.000 0.000 3/14256 610.0 0.136 0.382 0.175 0.000 0.000 0.000 3/14256 620.0 0.134 0.376 0.172 0.000 0.000 0.000 3/14256 630.0 0.131 0.370 0.170 0.000 0.000 0.000 3/14256 640.0 0.129 0.364 0.167 0.000 0.000 0.000 3/14256 650.0 0.127 0.358 0.164 0.000 0.000 0.000 3/14256 660.0 0.125 0.353 0.162 0.000 0.000 0.000 3/14256 670.0 0.124 0.348 0.159 0.000 0.000 0.000 3/14256 680.0 0.122 0.343 0.157 0.000 0.000 0.000 3/14256 690.0 0.120 0.338 0.155 0.000 0.000 0.000 3/14256 700.0 0.118 0.333 0.153 0.000 0.000 0.000 3/14256 710.0 0.117 0.328 0.150 0.000 0.000 0.000 3/14256 720.0 0.115 0.323 0.148 0.000 0.000 0.000 3/14256 730.0 0.113 0.319 0.146 0.000 0.000 0.000 3/14256 740.0 0.112 0.315 0.144 0.000 0.000 0.000 3/14256 750.0 0.110 0.311 0.142 0.000 0.000 0.000 3/14256 760.0 0.109 0.306 0.140 0.000 0.000 0.000 3/14256 770.0 0.107 0.302 0.139 0.000 0.000 0.000 3/14256 780.0 0.106 0.299 0.137 0.000 0.000 0.000 3/14256 790.0 0.105 0.295 0.135 0.000 0.000 0.000 3/14256 800.0 0.103 0.291 0.133 0.000 0.000 0.000 3/14256 810.0 0.102 0.287 0.132 0.000 0.000 0.000 3/14256 820.0 0.101 0.284 0.130 0.000 0.000 0.000 3/14256 830.0 0.100 0.281 0.129 0.000 0.000 0.000 3/14256 840.0 0.098 0.277 0.127 0.000 0.000 0.000 3/14256 850.0 0.097 0.274 0.126 0.000 0.000 0.000 3/14256 860.0 0.096 0.271 0.124 0.000 0.000 0.000 3/14256 870.0 0.095 0.268 0.123 0.000 0.000 0.000 3/14256 880.0 0.094 0.265 0.121 0.000 0.000 0.000 3/14256 890.0 0.093 0.262 0.120 0.000 0.000 0.000 3/14256 900.0 0.092 0.259 0.119 0.000 0.000 0.000 3/14256 910.0 0.091 0.256 0.117 0.000 0.000 0.000 3/14256 920.0 0.090 0.253 0.116 0.000 0.000 0.000 3/14256 930.0 0.089 0.250 0.115 0.000 0.000 0.000 3/14256 940.0 0.088 0.248 0.114 0.000 0.000 0.000 3/14256 950.0 0.087 0.245 0.112 0.000 0.000 0.000 3/14256 960.0 0.086 0.242 0.111 0.000 0.000 0.000 3/14256 970.0 0.085 0.240 0.110 0.000 0.000 0.000 3/14256 980.0 0.084 0.238 0.109 0.000 0.000 0.000 3/14256 990.0 0.084 0.235 0.108 0.000 0.000 0.000 3/14256 1000.0 0.083 0.233 0.107 0.000 0.000 0.000 3/14256 Thermal conductivity related properties were written into "kappa-m3123.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:32:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|