----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:07:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pna2_1 (33) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.455103009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.807686539999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.171259749999999 Atomic positions (fractional): *1 Li 0.95537756786379 0.97135709358732 0.76488788944993 6.941 *2 Li 0.88462750830587 0.66759759549701 0.32653997206615 6.941 *3 Li 0.76728216658086 0.64315038068538 0.61958433801471 6.941 4 Li 0.73271783341914 0.14315038068538 0.11958433801471 6.941 5 Li 0.61537249169413 0.16759759549701 0.82653997206615 6.941 6 Li 0.54462243213621 0.47135709358732 0.26488788944993 6.941 7 Li 0.45537756786379 0.52864290641268 0.76488788944993 6.941 8 Li 0.38462750830587 0.83240240450299 0.32653997206615 6.941 9 Li 0.26728216658086 0.85684961931462 0.61958433801471 6.941 10 Li 0.23271783341914 0.35684961931462 0.11958433801471 6.941 11 Li 0.11537249169413 0.33240240450299 0.82653997206615 6.941 12 Li 0.04462243213621 0.02864290641268 0.26488788944993 6.941 *13 Bi 0.70121630485045 0.11986176431204 0.49962815442197 208.980 14 Bi 0.79878369514955 0.61986176431204 0.99962815442197 208.980 15 Bi 0.20121630485045 0.38013823568796 0.49962815442197 208.980 16 Bi 0.29878369514955 0.88013823568796 0.99962815442197 208.980 *17 S 0.96892445435719 0.87013406275107 0.50556518497991 32.065 *18 S 0.84597129250030 0.32018497803071 0.31298782712326 32.065 *19 S 0.83934883438517 0.31863166896706 0.69163062394408 32.065 20 S 0.66065116561483 0.81863166896706 0.19163062394408 32.065 21 S 0.65402870749970 0.82018497803071 0.81298782712326 32.065 22 S 0.53107554564281 0.37013406275107 0.00556518497991 32.065 23 S 0.46892445435719 0.62986593724893 0.50556518497991 32.065 24 S 0.34597129250030 0.17981502196929 0.31298782712326 32.065 25 S 0.33934883438517 0.18136833103294 0.69163062394408 32.065 26 S 0.16065116561483 0.68136833103294 0.19163062394408 32.065 27 S 0.15402870749970 0.67981502196929 0.81298782712326 32.065 28 S 0.03107554564281 0.12986593724893 0.00556518497991 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.455103009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.807686539999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.171259749999999 Atomic positions (fractional): *1 Li 0.95537756786379 0.97135709358732 0.76488788944993 6.941 > 1 *2 Li 0.88462750830587 0.66759759549701 0.32653997206615 6.941 > 2 *3 Li 0.76728216658086 0.64315038068538 0.61958433801471 6.941 > 3 4 Li 0.73271783341914 0.14315038068538 0.11958433801471 6.941 > 4 5 Li 0.61537249169413 0.16759759549701 0.82653997206615 6.941 > 5 6 Li 0.54462243213621 0.47135709358732 0.26488788944993 6.941 > 6 7 Li 0.45537756786379 0.52864290641268 0.76488788944993 6.941 > 7 8 Li 0.38462750830587 0.83240240450299 0.32653997206615 6.941 > 8 9 Li 0.26728216658086 0.85684961931462 0.61958433801471 6.941 > 9 10 Li 0.23271783341914 0.35684961931462 0.11958433801471 6.941 > 10 11 Li 0.11537249169413 0.33240240450299 0.82653997206615 6.941 > 11 12 Li 0.04462243213621 0.02864290641268 0.26488788944993 6.941 > 12 *13 Bi 0.70121630485045 0.11986176431204 0.49962815442197 208.980 > 13 14 Bi 0.79878369514955 0.61986176431204 0.99962815442197 208.980 > 14 15 Bi 0.20121630485045 0.38013823568796 0.49962815442197 208.980 > 15 16 Bi 0.29878369514955 0.88013823568796 0.99962815442197 208.980 > 16 *17 S 0.96892445435719 0.87013406275107 0.50556518497991 32.065 > 17 *18 S 0.84597129250030 0.32018497803071 0.31298782712326 32.065 > 18 *19 S 0.83934883438517 0.31863166896706 0.69163062394408 32.065 > 19 20 S 0.66065116561483 0.81863166896706 0.19163062394408 32.065 > 20 21 S 0.65402870749970 0.82018497803071 0.81298782712326 32.065 > 21 22 S 0.53107554564281 0.37013406275107 0.00556518497991 32.065 > 22 23 S 0.46892445435719 0.62986593724893 0.50556518497991 32.065 > 23 24 S 0.34597129250030 0.17981502196929 0.31298782712326 32.065 > 24 25 S 0.33934883438517 0.18136833103294 0.69163062394408 32.065 > 25 26 S 0.16065116561483 0.68136833103294 0.19163062394408 32.065 > 26 27 S 0.15402870749970 0.67981502196929 0.81298782712326 32.065 > 27 28 S 0.03107554564281 0.12986593724893 0.00556518497991 32.065 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.910206019999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.615373079999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.171259749999999 Atomic positions (fractional): *1 Li 0.47768878393189 0.48567854679366 0.76488788944993 6.941 > 1 2 Li 0.97768878393189 0.48567854679366 0.76488788944993 6.941 > 1 3 Li 0.47768878393189 0.98567854679366 0.76488788944993 6.941 > 1 4 Li 0.97768878393189 0.98567854679366 0.76488788944993 6.941 > 1 *5 Li 0.44231375415294 0.33379879774850 0.32653997206615 6.941 > 2 6 Li 0.94231375415294 0.33379879774850 0.32653997206615 6.941 > 2 7 Li 0.44231375415294 0.83379879774850 0.32653997206615 6.941 > 2 8 Li 0.94231375415294 0.83379879774850 0.32653997206615 6.941 > 2 *9 Li 0.38364108329043 0.32157519034269 0.61958433801471 6.941 > 3 10 Li 0.88364108329043 0.32157519034269 0.61958433801471 6.941 > 3 11 Li 0.38364108329043 0.82157519034269 0.61958433801471 6.941 > 3 12 Li 0.88364108329043 0.82157519034269 0.61958433801471 6.941 > 3 13 Li 0.36635891670957 0.07157519034269 0.11958433801471 6.941 > 4 14 Li 0.86635891670957 0.07157519034269 0.11958433801471 6.941 > 4 15 Li 0.36635891670957 0.57157519034269 0.11958433801471 6.941 > 4 16 Li 0.86635891670957 0.57157519034269 0.11958433801471 6.941 > 4 17 Li 0.30768624584706 0.08379879774850 0.82653997206615 6.941 > 5 18 Li 0.80768624584706 0.08379879774850 0.82653997206615 6.941 > 5 19 Li 0.30768624584706 0.58379879774850 0.82653997206615 6.941 > 5 20 Li 0.80768624584706 0.58379879774850 0.82653997206615 6.941 > 5 21 Li 0.27231121606811 0.23567854679366 0.26488788944993 6.941 > 6 22 Li 0.77231121606811 0.23567854679366 0.26488788944993 6.941 > 6 23 Li 0.27231121606811 0.73567854679366 0.26488788944993 6.941 > 6 24 Li 0.77231121606811 0.73567854679366 0.26488788944993 6.941 > 6 25 Li 0.22768878393189 0.26432145320634 0.76488788944993 6.941 > 7 26 Li 0.72768878393189 0.26432145320634 0.76488788944993 6.941 > 7 27 Li 0.22768878393189 0.76432145320634 0.76488788944993 6.941 > 7 28 Li 0.72768878393189 0.76432145320634 0.76488788944993 6.941 > 7 29 Li 0.19231375415294 0.41620120225150 0.32653997206615 6.941 > 8 30 Li 0.69231375415294 0.41620120225150 0.32653997206615 6.941 > 8 31 Li 0.19231375415294 0.91620120225150 0.32653997206615 6.941 > 8 32 Li 0.69231375415294 0.91620120225150 0.32653997206615 6.941 > 8 33 Li 0.13364108329043 0.42842480965731 0.61958433801471 6.941 > 9 34 Li 0.63364108329043 0.42842480965731 0.61958433801471 6.941 > 9 35 Li 0.13364108329043 0.92842480965731 0.61958433801471 6.941 > 9 36 Li 0.63364108329043 0.92842480965731 0.61958433801471 6.941 > 9 37 Li 0.11635891670957 0.17842480965731 0.11958433801471 6.941 > 10 38 Li 0.61635891670957 0.17842480965731 0.11958433801471 6.941 > 10 39 Li 0.11635891670957 0.67842480965731 0.11958433801471 6.941 > 10 40 Li 0.61635891670957 0.67842480965731 0.11958433801471 6.941 > 10 41 Li 0.05768624584706 0.16620120225150 0.82653997206615 6.941 > 11 42 Li 0.55768624584706 0.16620120225150 0.82653997206615 6.941 > 11 43 Li 0.05768624584706 0.66620120225150 0.82653997206615 6.941 > 11 44 Li 0.55768624584706 0.66620120225150 0.82653997206615 6.941 > 11 45 Li 0.02231121606811 0.01432145320634 0.26488788944993 6.941 > 12 46 Li 0.52231121606811 0.01432145320634 0.26488788944993 6.941 > 12 47 Li 0.02231121606811 0.51432145320634 0.26488788944993 6.941 > 12 48 Li 0.52231121606811 0.51432145320634 0.26488788944993 6.941 > 12 *49 Bi 0.35060815242523 0.05993088215602 0.49962815442197 208.980 > 13 50 Bi 0.85060815242523 0.05993088215602 0.49962815442197 208.980 > 13 51 Bi 0.35060815242523 0.55993088215602 0.49962815442197 208.980 > 13 52 Bi 0.85060815242523 0.55993088215602 0.49962815442197 208.980 > 13 53 Bi 0.39939184757477 0.30993088215602 0.99962815442197 208.980 > 14 54 Bi 0.89939184757477 0.30993088215602 0.99962815442197 208.980 > 14 55 Bi 0.39939184757477 0.80993088215602 0.99962815442197 208.980 > 14 56 Bi 0.89939184757477 0.80993088215602 0.99962815442197 208.980 > 14 57 Bi 0.10060815242523 0.19006911784398 0.49962815442197 208.980 > 15 58 Bi 0.60060815242523 0.19006911784398 0.49962815442197 208.980 > 15 59 Bi 0.10060815242523 0.69006911784398 0.49962815442197 208.980 > 15 60 Bi 0.60060815242523 0.69006911784398 0.49962815442197 208.980 > 15 61 Bi 0.14939184757477 0.44006911784398 0.99962815442197 208.980 > 16 62 Bi 0.64939184757477 0.44006911784398 0.99962815442197 208.980 > 16 63 Bi 0.14939184757477 0.94006911784398 0.99962815442197 208.980 > 16 64 Bi 0.64939184757477 0.94006911784398 0.99962815442197 208.980 > 16 *65 S 0.48446222717859 0.43506703137553 0.50556518497991 32.065 > 17 66 S 0.98446222717859 0.43506703137553 0.50556518497991 32.065 > 17 67 S 0.48446222717859 0.93506703137553 0.50556518497991 32.065 > 17 68 S 0.98446222717859 0.93506703137553 0.50556518497991 32.065 > 17 *69 S 0.42298564625015 0.16009248901536 0.31298782712326 32.065 > 18 70 S 0.92298564625015 0.16009248901536 0.31298782712326 32.065 > 18 71 S 0.42298564625015 0.66009248901536 0.31298782712326 32.065 > 18 72 S 0.92298564625015 0.66009248901536 0.31298782712326 32.065 > 18 *73 S 0.41967441719259 0.15931583448353 0.69163062394408 32.065 > 19 74 S 0.91967441719259 0.15931583448353 0.69163062394408 32.065 > 19 75 S 0.41967441719259 0.65931583448353 0.69163062394408 32.065 > 19 76 S 0.91967441719259 0.65931583448353 0.69163062394408 32.065 > 19 77 S 0.33032558280741 0.40931583448353 0.19163062394408 32.065 > 20 78 S 0.83032558280741 0.40931583448353 0.19163062394408 32.065 > 20 79 S 0.33032558280741 0.90931583448353 0.19163062394408 32.065 > 20 80 S 0.83032558280741 0.90931583448353 0.19163062394408 32.065 > 20 81 S 0.32701435374985 0.41009248901536 0.81298782712326 32.065 > 21 82 S 0.82701435374985 0.41009248901536 0.81298782712326 32.065 > 21 83 S 0.32701435374985 0.91009248901536 0.81298782712326 32.065 > 21 84 S 0.82701435374985 0.91009248901536 0.81298782712326 32.065 > 21 85 S 0.26553777282141 0.18506703137553 0.00556518497991 32.065 > 22 86 S 0.76553777282141 0.18506703137553 0.00556518497991 32.065 > 22 87 S 0.26553777282141 0.68506703137553 0.00556518497991 32.065 > 22 88 S 0.76553777282141 0.68506703137553 0.00556518497991 32.065 > 22 89 S 0.23446222717859 0.31493296862447 0.50556518497991 32.065 > 23 90 S 0.73446222717859 0.31493296862447 0.50556518497991 32.065 > 23 91 S 0.23446222717859 0.81493296862447 0.50556518497991 32.065 > 23 92 S 0.73446222717859 0.81493296862447 0.50556518497991 32.065 > 23 93 S 0.17298564625015 0.08990751098464 0.31298782712326 32.065 > 24 94 S 0.67298564625015 0.08990751098464 0.31298782712326 32.065 > 24 95 S 0.17298564625015 0.58990751098464 0.31298782712326 32.065 > 24 96 S 0.67298564625015 0.58990751098464 0.31298782712326 32.065 > 24 97 S 0.16967441719259 0.09068416551647 0.69163062394408 32.065 > 25 98 S 0.66967441719259 0.09068416551647 0.69163062394408 32.065 > 25 99 S 0.16967441719259 0.59068416551647 0.69163062394408 32.065 > 25 100 S 0.66967441719259 0.59068416551647 0.69163062394408 32.065 > 25 101 S 0.08032558280741 0.34068416551647 0.19163062394408 32.065 > 26 102 S 0.58032558280741 0.34068416551647 0.19163062394408 32.065 > 26 103 S 0.08032558280741 0.84068416551647 0.19163062394408 32.065 > 26 104 S 0.58032558280741 0.84068416551647 0.19163062394408 32.065 > 26 105 S 0.07701435374985 0.33990751098464 0.81298782712326 32.065 > 27 106 S 0.57701435374985 0.33990751098464 0.81298782712326 32.065 > 27 107 S 0.07701435374985 0.83990751098464 0.81298782712326 32.065 > 27 108 S 0.57701435374985 0.83990751098464 0.81298782712326 32.065 > 27 109 S 0.01553777282141 0.06493296862447 0.00556518497991 32.065 > 28 110 S 0.51553777282141 0.06493296862447 0.00556518497991 32.065 > 28 111 S 0.01553777282141 0.56493296862447 0.00556518497991 32.065 > 28 112 S 0.51553777282141 0.56493296862447 0.00556518497991 32.065 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.2337209 0.0000000 0.0000000 0.0000000 6.5867833 0.0000000 0.0000000 0.0000000 7.2334038 -------------------------- Born effective charges -------------------------- 1 Li 1.1597820 0.1799554 0.1487160 0.1252621 0.9891994 -0.2085813 -0.0452594 -0.3402876 1.3133923 2 Li 1.0727079 -0.1477926 -0.0066071 0.2629311 1.1084287 0.0996758 -0.1099419 -0.2266747 1.1067937 3 Li 1.0705626 -0.1174714 0.0644728 0.2898438 1.1350575 -0.0268135 0.0038936 0.2197087 1.0853026 4 Li 1.0705626 0.1174714 -0.0644728 -0.2898438 1.1350575 -0.0268135 -0.0038936 0.2197087 1.0853026 5 Li 1.0727079 0.1477926 0.0066071 -0.2629311 1.1084287 0.0996758 0.1099419 -0.2266747 1.1067937 6 Li 1.1597820 -0.1799554 -0.1487160 -0.1252621 0.9891994 -0.2085813 0.0452594 -0.3402876 1.3133923 7 Li 1.1597820 -0.1799554 0.1487160 -0.1252621 0.9891994 0.2085813 -0.0452594 0.3402876 1.3133923 8 Li 1.0727079 0.1477926 -0.0066071 -0.2629311 1.1084287 -0.0996758 -0.1099419 0.2266747 1.1067937 9 Li 1.0705626 0.1174714 0.0644728 -0.2898438 1.1350575 0.0268135 0.0038936 -0.2197087 1.0853026 10 Li 1.0705626 -0.1174714 -0.0644728 0.2898438 1.1350575 0.0268135 -0.0038936 -0.2197087 1.0853026 11 Li 1.0727079 -0.1477926 0.0066071 0.2629311 1.1084287 -0.0996758 0.1099419 0.2266747 1.1067937 12 Li 1.1597820 0.1799554 -0.1487160 0.1252621 0.9891994 0.2085813 0.0452594 0.3402876 1.3133923 13 Bi 3.8464262 -0.0371379 0.0999681 -0.3740197 3.0007641 -0.0334749 0.1482551 -0.0021739 3.6046085 14 Bi 3.8464262 0.0371379 -0.0999681 0.3740197 3.0007641 -0.0334749 -0.1482551 -0.0021739 3.6046085 15 Bi 3.8464262 0.0371379 0.0999681 0.3740197 3.0007641 0.0334749 0.1482551 0.0021739 3.6046085 16 Bi 3.8464262 -0.0371379 -0.0999681 -0.3740197 3.0007641 0.0334749 -0.1482551 0.0021739 3.6046085 17 S -2.5738494 0.6995193 -0.0740432 0.8342054 -2.4687399 0.0304246 -0.0380379 0.0314632 -1.8574065 18 S -2.2182751 -0.3333488 -0.0753879 -0.2634140 -1.9154671 0.5811334 0.0772632 0.6928486 -2.5475971 19 S -2.3573542 -0.3555877 -0.1067324 -0.4022223 -1.8492426 -0.5927274 -0.3941552 -0.5993238 -2.7050935 20 S -2.3573542 0.3555877 0.1067324 0.4022223 -1.8492426 -0.5927274 0.3941552 -0.5993238 -2.7050935 21 S -2.2182751 0.3333488 0.0753879 0.2634140 -1.9154671 0.5811334 -0.0772632 0.6928486 -2.5475971 22 S -2.5738494 -0.6995193 0.0740432 -0.8342054 -2.4687399 0.0304246 0.0380379 0.0314632 -1.8574065 23 S -2.5738494 -0.6995193 -0.0740432 -0.8342054 -2.4687399 -0.0304246 -0.0380379 -0.0314632 -1.8574065 24 S -2.2182751 0.3333488 -0.0753879 0.2634140 -1.9154671 -0.5811334 0.0772632 -0.6928486 -2.5475971 25 S -2.3573542 0.3555877 -0.1067324 0.4022223 -1.8492426 0.5927274 -0.3941552 0.5993238 -2.7050935 26 S -2.3573542 -0.3555877 0.1067324 -0.4022223 -1.8492426 0.5927274 0.3941552 0.5993238 -2.7050935 27 S -2.2182751 -0.3333488 0.0753879 -0.2634140 -1.9154671 -0.5811334 -0.0772632 -0.6928486 -2.5475971 28 S -2.5738494 0.6995193 0.0740432 0.8342054 -2.4687399 -0.0304246 0.0380379 -0.0314632 -1.8574065 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3612 Number of blocks in projector: 3612 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: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 784 / 784 (1) 270 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 784 / 784 (1) 270 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 784 / 784 (1) 274 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 420 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 420 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 420 Use standard eigh solver. Tree of FC basis block matrices: - (3612, 3549), data: False |-- (420, 413), data: True |-- (420, 413), data: True |-- (420, 413), data: True |-- (784, 770), data: False |-- (784, 10), data: (784, 24) @ (24, 10) |-- (284, 274), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True |-- (784, 770), data: False |-- (784, 14), data: (784, 28) @ (28, 14) |-- (284, 270), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (784, 770), data: False |-- (784, 14), data: (784, 28) @ (28, 14) |-- (284, 270), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 880 - Time: 0.961 Solver_block: 200 / 880 - Time: 0.915 Solver_block: 300 / 880 - Time: 0.883 Solver_block: 400 / 880 - Time: 0.907 Solver_block: 500 / 880 - Time: 0.897 Solver_block: 600 / 880 - Time: 0.902 Solver_block: 700 / 880 - Time: 0.900 Solver_block: 800 / 880 - Time: 0.893 Solver_block: 880 / 880 - Time: 0.742 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 8.172 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3612 Number of blocks in projector: 3612 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: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 784 / 784 (1) 270 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 784 / 784 (1) 270 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 784 / 784 (1) 274 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 420 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 420 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 420 Use standard eigh solver. Tree of FC basis block matrices: - (3612, 3549), data: False |-- (420, 413), data: True |-- (420, 413), data: True |-- (420, 413), data: True |-- (784, 770), data: False |-- (784, 10), data: (784, 24) @ (24, 10) |-- (284, 274), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True |-- (784, 770), data: False |-- (784, 14), data: (784, 28) @ (28, 14) |-- (284, 270), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (784, 770), data: False |-- (784, 14), data: (784, 28) @ (28, 14) |-- (284, 270), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) 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 23:08:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:08:05]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pna2_1 (33) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.455103009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.807686539999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.171259749999999 Atomic positions (fractional): 1 Li 0.95537756786379 0.97135709358732 0.76488788944993 6.941 2 Li 0.88462750830587 0.66759759549701 0.32653997206615 6.941 3 Li 0.76728216658086 0.64315038068538 0.61958433801471 6.941 4 Li 0.73271783341914 0.14315038068538 0.11958433801471 6.941 5 Li 0.61537249169413 0.16759759549701 0.82653997206615 6.941 6 Li 0.54462243213621 0.47135709358732 0.26488788944993 6.941 7 Li 0.45537756786379 0.52864290641268 0.76488788944993 6.941 8 Li 0.38462750830587 0.83240240450299 0.32653997206615 6.941 9 Li 0.26728216658086 0.85684961931462 0.61958433801471 6.941 10 Li 0.23271783341914 0.35684961931462 0.11958433801471 6.941 11 Li 0.11537249169413 0.33240240450299 0.82653997206615 6.941 12 Li 0.04462243213621 0.02864290641268 0.26488788944993 6.941 13 Bi 0.70121630485045 0.11986176431204 0.49962815442197 208.980 14 Bi 0.79878369514955 0.61986176431204 0.99962815442197 208.980 15 Bi 0.20121630485045 0.38013823568796 0.49962815442197 208.980 16 Bi 0.29878369514955 0.88013823568796 0.99962815442197 208.980 17 S 0.96892445435719 0.87013406275107 0.50556518497991 32.065 18 S 0.84597129250030 0.32018497803071 0.31298782712326 32.065 19 S 0.83934883438517 0.31863166896706 0.69163062394408 32.065 20 S 0.66065116561483 0.81863166896706 0.19163062394408 32.065 21 S 0.65402870749970 0.82018497803071 0.81298782712326 32.065 22 S 0.53107554564281 0.37013406275107 0.00556518497991 32.065 23 S 0.46892445435719 0.62986593724893 0.50556518497991 32.065 24 S 0.34597129250030 0.17981502196929 0.31298782712326 32.065 25 S 0.33934883438517 0.18136833103294 0.69163062394408 32.065 26 S 0.16065116561483 0.68136833103294 0.19163062394408 32.065 27 S 0.15402870749970 0.67981502196929 0.81298782712326 32.065 28 S 0.03107554564281 0.12986593724893 0.00556518497991 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.910206019999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.615373079999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.171259749999999 Atomic positions (fractional): 1 Li 0.47768878393189 0.48567854679366 0.76488788944993 6.941 > 1 2 Li 0.97768878393189 0.48567854679366 0.76488788944993 6.941 > 1 3 Li 0.47768878393189 0.98567854679366 0.76488788944993 6.941 > 1 4 Li 0.97768878393189 0.98567854679366 0.76488788944993 6.941 > 1 5 Li 0.44231375415294 0.33379879774850 0.32653997206615 6.941 > 5 6 Li 0.94231375415294 0.33379879774850 0.32653997206615 6.941 > 5 7 Li 0.44231375415294 0.83379879774850 0.32653997206615 6.941 > 5 8 Li 0.94231375415294 0.83379879774850 0.32653997206615 6.941 > 5 9 Li 0.38364108329043 0.32157519034269 0.61958433801471 6.941 > 9 10 Li 0.88364108329043 0.32157519034269 0.61958433801471 6.941 > 9 11 Li 0.38364108329043 0.82157519034269 0.61958433801471 6.941 > 9 12 Li 0.88364108329043 0.82157519034269 0.61958433801471 6.941 > 9 13 Li 0.36635891670957 0.07157519034269 0.11958433801471 6.941 > 13 14 Li 0.86635891670957 0.07157519034269 0.11958433801471 6.941 > 13 15 Li 0.36635891670957 0.57157519034269 0.11958433801471 6.941 > 13 16 Li 0.86635891670957 0.57157519034269 0.11958433801471 6.941 > 13 17 Li 0.30768624584706 0.08379879774850 0.82653997206615 6.941 > 17 18 Li 0.80768624584706 0.08379879774850 0.82653997206615 6.941 > 17 19 Li 0.30768624584706 0.58379879774850 0.82653997206615 6.941 > 17 20 Li 0.80768624584706 0.58379879774850 0.82653997206615 6.941 > 17 21 Li 0.27231121606811 0.23567854679366 0.26488788944993 6.941 > 21 22 Li 0.77231121606811 0.23567854679366 0.26488788944993 6.941 > 21 23 Li 0.27231121606811 0.73567854679366 0.26488788944993 6.941 > 21 24 Li 0.77231121606811 0.73567854679366 0.26488788944993 6.941 > 21 25 Li 0.22768878393189 0.26432145320634 0.76488788944993 6.941 > 25 26 Li 0.72768878393189 0.26432145320634 0.76488788944993 6.941 > 25 27 Li 0.22768878393189 0.76432145320634 0.76488788944993 6.941 > 25 28 Li 0.72768878393189 0.76432145320634 0.76488788944993 6.941 > 25 29 Li 0.19231375415294 0.41620120225150 0.32653997206615 6.941 > 29 30 Li 0.69231375415294 0.41620120225150 0.32653997206615 6.941 > 29 31 Li 0.19231375415294 0.91620120225150 0.32653997206615 6.941 > 29 32 Li 0.69231375415294 0.91620120225150 0.32653997206615 6.941 > 29 33 Li 0.13364108329043 0.42842480965731 0.61958433801471 6.941 > 33 34 Li 0.63364108329043 0.42842480965731 0.61958433801471 6.941 > 33 35 Li 0.13364108329043 0.92842480965731 0.61958433801471 6.941 > 33 36 Li 0.63364108329043 0.92842480965731 0.61958433801471 6.941 > 33 37 Li 0.11635891670957 0.17842480965731 0.11958433801471 6.941 > 37 38 Li 0.61635891670957 0.17842480965731 0.11958433801471 6.941 > 37 39 Li 0.11635891670957 0.67842480965731 0.11958433801471 6.941 > 37 40 Li 0.61635891670957 0.67842480965731 0.11958433801471 6.941 > 37 41 Li 0.05768624584706 0.16620120225150 0.82653997206615 6.941 > 41 42 Li 0.55768624584706 0.16620120225150 0.82653997206615 6.941 > 41 43 Li 0.05768624584706 0.66620120225150 0.82653997206615 6.941 > 41 44 Li 0.55768624584706 0.66620120225150 0.82653997206615 6.941 > 41 45 Li 0.02231121606811 0.01432145320634 0.26488788944993 6.941 > 45 46 Li 0.52231121606811 0.01432145320634 0.26488788944993 6.941 > 45 47 Li 0.02231121606811 0.51432145320634 0.26488788944993 6.941 > 45 48 Li 0.52231121606811 0.51432145320634 0.26488788944993 6.941 > 45 49 Bi 0.35060815242523 0.05993088215602 0.49962815442197 208.980 > 49 50 Bi 0.85060815242523 0.05993088215602 0.49962815442197 208.980 > 49 51 Bi 0.35060815242523 0.55993088215602 0.49962815442197 208.980 > 49 52 Bi 0.85060815242523 0.55993088215602 0.49962815442197 208.980 > 49 53 Bi 0.39939184757477 0.30993088215602 0.99962815442197 208.980 > 53 54 Bi 0.89939184757477 0.30993088215602 0.99962815442197 208.980 > 53 55 Bi 0.39939184757477 0.80993088215602 0.99962815442197 208.980 > 53 56 Bi 0.89939184757477 0.80993088215602 0.99962815442197 208.980 > 53 57 Bi 0.10060815242523 0.19006911784398 0.49962815442197 208.980 > 57 58 Bi 0.60060815242523 0.19006911784398 0.49962815442197 208.980 > 57 59 Bi 0.10060815242523 0.69006911784398 0.49962815442197 208.980 > 57 60 Bi 0.60060815242523 0.69006911784398 0.49962815442197 208.980 > 57 61 Bi 0.14939184757477 0.44006911784398 0.99962815442197 208.980 > 61 62 Bi 0.64939184757477 0.44006911784398 0.99962815442197 208.980 > 61 63 Bi 0.14939184757477 0.94006911784398 0.99962815442197 208.980 > 61 64 Bi 0.64939184757477 0.94006911784398 0.99962815442197 208.980 > 61 65 S 0.48446222717859 0.43506703137553 0.50556518497991 32.065 > 65 66 S 0.98446222717859 0.43506703137553 0.50556518497991 32.065 > 65 67 S 0.48446222717859 0.93506703137553 0.50556518497991 32.065 > 65 68 S 0.98446222717859 0.93506703137553 0.50556518497991 32.065 > 65 69 S 0.42298564625015 0.16009248901536 0.31298782712326 32.065 > 69 70 S 0.92298564625015 0.16009248901536 0.31298782712326 32.065 > 69 71 S 0.42298564625015 0.66009248901536 0.31298782712326 32.065 > 69 72 S 0.92298564625015 0.66009248901536 0.31298782712326 32.065 > 69 73 S 0.41967441719259 0.15931583448353 0.69163062394408 32.065 > 73 74 S 0.91967441719259 0.15931583448353 0.69163062394408 32.065 > 73 75 S 0.41967441719259 0.65931583448353 0.69163062394408 32.065 > 73 76 S 0.91967441719259 0.65931583448353 0.69163062394408 32.065 > 73 77 S 0.33032558280741 0.40931583448353 0.19163062394408 32.065 > 77 78 S 0.83032558280741 0.40931583448353 0.19163062394408 32.065 > 77 79 S 0.33032558280741 0.90931583448353 0.19163062394408 32.065 > 77 80 S 0.83032558280741 0.90931583448353 0.19163062394408 32.065 > 77 81 S 0.32701435374985 0.41009248901536 0.81298782712326 32.065 > 81 82 S 0.82701435374985 0.41009248901536 0.81298782712326 32.065 > 81 83 S 0.32701435374985 0.91009248901536 0.81298782712326 32.065 > 81 84 S 0.82701435374985 0.91009248901536 0.81298782712326 32.065 > 81 85 S 0.26553777282141 0.18506703137553 0.00556518497991 32.065 > 85 86 S 0.76553777282141 0.18506703137553 0.00556518497991 32.065 > 85 87 S 0.26553777282141 0.68506703137553 0.00556518497991 32.065 > 85 88 S 0.76553777282141 0.68506703137553 0.00556518497991 32.065 > 85 89 S 0.23446222717859 0.31493296862447 0.50556518497991 32.065 > 89 90 S 0.73446222717859 0.31493296862447 0.50556518497991 32.065 > 89 91 S 0.23446222717859 0.81493296862447 0.50556518497991 32.065 > 89 92 S 0.73446222717859 0.81493296862447 0.50556518497991 32.065 > 89 93 S 0.17298564625015 0.08990751098464 0.31298782712326 32.065 > 93 94 S 0.67298564625015 0.08990751098464 0.31298782712326 32.065 > 93 95 S 0.17298564625015 0.58990751098464 0.31298782712326 32.065 > 93 96 S 0.67298564625015 0.58990751098464 0.31298782712326 32.065 > 93 97 S 0.16967441719259 0.09068416551647 0.69163062394408 32.065 > 97 98 S 0.66967441719259 0.09068416551647 0.69163062394408 32.065 > 97 99 S 0.16967441719259 0.59068416551647 0.69163062394408 32.065 > 97 100 S 0.66967441719259 0.59068416551647 0.69163062394408 32.065 > 97 101 S 0.08032558280741 0.34068416551647 0.19163062394408 32.065 > 101 102 S 0.58032558280741 0.34068416551647 0.19163062394408 32.065 > 101 103 S 0.08032558280741 0.84068416551647 0.19163062394408 32.065 > 101 104 S 0.58032558280741 0.84068416551647 0.19163062394408 32.065 > 101 105 S 0.07701435374985 0.33990751098464 0.81298782712326 32.065 > 105 106 S 0.57701435374985 0.33990751098464 0.81298782712326 32.065 > 105 107 S 0.07701435374985 0.83990751098464 0.81298782712326 32.065 > 105 108 S 0.57701435374985 0.83990751098464 0.81298782712326 32.065 > 105 109 S 0.01553777282141 0.06493296862447 0.00556518497991 32.065 > 109 110 S 0.51553777282141 0.06493296862447 0.00556518497991 32.065 > 109 111 S 0.01553777282141 0.56493296862447 0.00556518497991 32.065 > 109 112 S 0.51553777282141 0.56493296862447 0.00556518497991 32.065 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.2337209 0.0000000 0.0000000 0.0000000 6.5867833 0.0000000 0.0000000 0.0000000 7.2334038 -------------------------- Born effective charges -------------------------- 1 Li 1.1597820 0.1799554 0.1487160 0.1252621 0.9891994 -0.2085813 -0.0452594 -0.3402876 1.3133923 2 Li 1.0727079 -0.1477926 -0.0066071 0.2629311 1.1084287 0.0996758 -0.1099419 -0.2266747 1.1067937 3 Li 1.0705626 -0.1174714 0.0644728 0.2898438 1.1350575 -0.0268135 0.0038936 0.2197087 1.0853026 4 Li 1.0705626 0.1174714 -0.0644728 -0.2898438 1.1350575 -0.0268135 -0.0038936 0.2197087 1.0853026 5 Li 1.0727079 0.1477926 0.0066071 -0.2629311 1.1084287 0.0996758 0.1099419 -0.2266747 1.1067937 6 Li 1.1597820 -0.1799554 -0.1487160 -0.1252621 0.9891994 -0.2085813 0.0452594 -0.3402876 1.3133923 7 Li 1.1597820 -0.1799554 0.1487160 -0.1252621 0.9891994 0.2085813 -0.0452594 0.3402876 1.3133923 8 Li 1.0727079 0.1477926 -0.0066071 -0.2629311 1.1084287 -0.0996758 -0.1099419 0.2266747 1.1067937 9 Li 1.0705626 0.1174714 0.0644728 -0.2898438 1.1350575 0.0268135 0.0038936 -0.2197087 1.0853026 10 Li 1.0705626 -0.1174714 -0.0644728 0.2898438 1.1350575 0.0268135 -0.0038936 -0.2197087 1.0853026 11 Li 1.0727079 -0.1477926 0.0066071 0.2629311 1.1084287 -0.0996758 0.1099419 0.2266747 1.1067937 12 Li 1.1597820 0.1799554 -0.1487160 0.1252621 0.9891994 0.2085813 0.0452594 0.3402876 1.3133923 13 Bi 3.8464262 -0.0371379 0.0999681 -0.3740197 3.0007641 -0.0334749 0.1482551 -0.0021739 3.6046085 14 Bi 3.8464262 0.0371379 -0.0999681 0.3740197 3.0007641 -0.0334749 -0.1482551 -0.0021739 3.6046085 15 Bi 3.8464262 0.0371379 0.0999681 0.3740197 3.0007641 0.0334749 0.1482551 0.0021739 3.6046085 16 Bi 3.8464262 -0.0371379 -0.0999681 -0.3740197 3.0007641 0.0334749 -0.1482551 0.0021739 3.6046085 17 S -2.5738494 0.6995193 -0.0740432 0.8342054 -2.4687399 0.0304246 -0.0380379 0.0314632 -1.8574065 18 S -2.2182751 -0.3333488 -0.0753879 -0.2634140 -1.9154671 0.5811334 0.0772632 0.6928486 -2.5475971 19 S -2.3573542 -0.3555877 -0.1067324 -0.4022223 -1.8492426 -0.5927274 -0.3941552 -0.5993238 -2.7050935 20 S -2.3573542 0.3555877 0.1067324 0.4022223 -1.8492426 -0.5927274 0.3941552 -0.5993238 -2.7050935 21 S -2.2182751 0.3333488 0.0753879 0.2634140 -1.9154671 0.5811334 -0.0772632 0.6928486 -2.5475971 22 S -2.5738494 -0.6995193 0.0740432 -0.8342054 -2.4687399 0.0304246 0.0380379 0.0314632 -1.8574065 23 S -2.5738494 -0.6995193 -0.0740432 -0.8342054 -2.4687399 -0.0304246 -0.0380379 -0.0314632 -1.8574065 24 S -2.2182751 0.3333488 -0.0753879 0.2634140 -1.9154671 -0.5811334 0.0772632 -0.6928486 -2.5475971 25 S -2.3573542 0.3555877 -0.1067324 0.4022223 -1.8492426 0.5927274 -0.3941552 0.5993238 -2.7050935 26 S -2.3573542 -0.3555877 0.1067324 -0.4022223 -1.8492426 0.5927274 0.3941552 0.5993238 -2.7050935 27 S -2.2182751 -0.3333488 0.0753879 -0.2634140 -1.9154671 -0.5811334 -0.0772632 -0.6928486 -2.5475971 28 S -2.5738494 0.6995193 0.0740432 0.8342054 -2.4687399 -0.0304246 0.0380379 -0.0314632 -1.8574065 ---------------------------------------------------------------------------- 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[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:08:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:08:37]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pna2_1 (33) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.455103009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.807686539999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.171259749999999 Atomic positions (fractional): 1 Li 0.95537756786379 0.97135709358732 0.76488788944993 6.941 2 Li 0.88462750830587 0.66759759549701 0.32653997206615 6.941 3 Li 0.76728216658086 0.64315038068538 0.61958433801471 6.941 4 Li 0.73271783341914 0.14315038068538 0.11958433801471 6.941 5 Li 0.61537249169413 0.16759759549701 0.82653997206615 6.941 6 Li 0.54462243213621 0.47135709358732 0.26488788944993 6.941 7 Li 0.45537756786379 0.52864290641268 0.76488788944993 6.941 8 Li 0.38462750830587 0.83240240450299 0.32653997206615 6.941 9 Li 0.26728216658086 0.85684961931462 0.61958433801471 6.941 10 Li 0.23271783341914 0.35684961931462 0.11958433801471 6.941 11 Li 0.11537249169413 0.33240240450299 0.82653997206615 6.941 12 Li 0.04462243213621 0.02864290641268 0.26488788944993 6.941 13 Bi 0.70121630485045 0.11986176431204 0.49962815442197 208.980 14 Bi 0.79878369514955 0.61986176431204 0.99962815442197 208.980 15 Bi 0.20121630485045 0.38013823568796 0.49962815442197 208.980 16 Bi 0.29878369514955 0.88013823568796 0.99962815442197 208.980 17 S 0.96892445435719 0.87013406275107 0.50556518497991 32.065 18 S 0.84597129250030 0.32018497803071 0.31298782712326 32.065 19 S 0.83934883438517 0.31863166896706 0.69163062394408 32.065 20 S 0.66065116561483 0.81863166896706 0.19163062394408 32.065 21 S 0.65402870749970 0.82018497803071 0.81298782712326 32.065 22 S 0.53107554564281 0.37013406275107 0.00556518497991 32.065 23 S 0.46892445435719 0.62986593724893 0.50556518497991 32.065 24 S 0.34597129250030 0.17981502196929 0.31298782712326 32.065 25 S 0.33934883438517 0.18136833103294 0.69163062394408 32.065 26 S 0.16065116561483 0.68136833103294 0.19163062394408 32.065 27 S 0.15402870749970 0.67981502196929 0.81298782712326 32.065 28 S 0.03107554564281 0.12986593724893 0.00556518497991 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.910206019999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.615373079999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.171259749999999 Atomic positions (fractional): 1 Li 0.47768878393189 0.48567854679366 0.76488788944993 6.941 > 1 2 Li 0.97768878393189 0.48567854679366 0.76488788944993 6.941 > 1 3 Li 0.47768878393189 0.98567854679366 0.76488788944993 6.941 > 1 4 Li 0.97768878393189 0.98567854679366 0.76488788944993 6.941 > 1 5 Li 0.44231375415294 0.33379879774850 0.32653997206615 6.941 > 5 6 Li 0.94231375415294 0.33379879774850 0.32653997206615 6.941 > 5 7 Li 0.44231375415294 0.83379879774850 0.32653997206615 6.941 > 5 8 Li 0.94231375415294 0.83379879774850 0.32653997206615 6.941 > 5 9 Li 0.38364108329043 0.32157519034269 0.61958433801471 6.941 > 9 10 Li 0.88364108329043 0.32157519034269 0.61958433801471 6.941 > 9 11 Li 0.38364108329043 0.82157519034269 0.61958433801471 6.941 > 9 12 Li 0.88364108329043 0.82157519034269 0.61958433801471 6.941 > 9 13 Li 0.36635891670957 0.07157519034269 0.11958433801471 6.941 > 13 14 Li 0.86635891670957 0.07157519034269 0.11958433801471 6.941 > 13 15 Li 0.36635891670957 0.57157519034269 0.11958433801471 6.941 > 13 16 Li 0.86635891670957 0.57157519034269 0.11958433801471 6.941 > 13 17 Li 0.30768624584706 0.08379879774850 0.82653997206615 6.941 > 17 18 Li 0.80768624584706 0.08379879774850 0.82653997206615 6.941 > 17 19 Li 0.30768624584706 0.58379879774850 0.82653997206615 6.941 > 17 20 Li 0.80768624584706 0.58379879774850 0.82653997206615 6.941 > 17 21 Li 0.27231121606811 0.23567854679366 0.26488788944993 6.941 > 21 22 Li 0.77231121606811 0.23567854679366 0.26488788944993 6.941 > 21 23 Li 0.27231121606811 0.73567854679366 0.26488788944993 6.941 > 21 24 Li 0.77231121606811 0.73567854679366 0.26488788944993 6.941 > 21 25 Li 0.22768878393189 0.26432145320634 0.76488788944993 6.941 > 25 26 Li 0.72768878393189 0.26432145320634 0.76488788944993 6.941 > 25 27 Li 0.22768878393189 0.76432145320634 0.76488788944993 6.941 > 25 28 Li 0.72768878393189 0.76432145320634 0.76488788944993 6.941 > 25 29 Li 0.19231375415294 0.41620120225150 0.32653997206615 6.941 > 29 30 Li 0.69231375415294 0.41620120225150 0.32653997206615 6.941 > 29 31 Li 0.19231375415294 0.91620120225150 0.32653997206615 6.941 > 29 32 Li 0.69231375415294 0.91620120225150 0.32653997206615 6.941 > 29 33 Li 0.13364108329043 0.42842480965731 0.61958433801471 6.941 > 33 34 Li 0.63364108329043 0.42842480965731 0.61958433801471 6.941 > 33 35 Li 0.13364108329043 0.92842480965731 0.61958433801471 6.941 > 33 36 Li 0.63364108329043 0.92842480965731 0.61958433801471 6.941 > 33 37 Li 0.11635891670957 0.17842480965731 0.11958433801471 6.941 > 37 38 Li 0.61635891670957 0.17842480965731 0.11958433801471 6.941 > 37 39 Li 0.11635891670957 0.67842480965731 0.11958433801471 6.941 > 37 40 Li 0.61635891670957 0.67842480965731 0.11958433801471 6.941 > 37 41 Li 0.05768624584706 0.16620120225150 0.82653997206615 6.941 > 41 42 Li 0.55768624584706 0.16620120225150 0.82653997206615 6.941 > 41 43 Li 0.05768624584706 0.66620120225150 0.82653997206615 6.941 > 41 44 Li 0.55768624584706 0.66620120225150 0.82653997206615 6.941 > 41 45 Li 0.02231121606811 0.01432145320634 0.26488788944993 6.941 > 45 46 Li 0.52231121606811 0.01432145320634 0.26488788944993 6.941 > 45 47 Li 0.02231121606811 0.51432145320634 0.26488788944993 6.941 > 45 48 Li 0.52231121606811 0.51432145320634 0.26488788944993 6.941 > 45 49 Bi 0.35060815242523 0.05993088215602 0.49962815442197 208.980 > 49 50 Bi 0.85060815242523 0.05993088215602 0.49962815442197 208.980 > 49 51 Bi 0.35060815242523 0.55993088215602 0.49962815442197 208.980 > 49 52 Bi 0.85060815242523 0.55993088215602 0.49962815442197 208.980 > 49 53 Bi 0.39939184757477 0.30993088215602 0.99962815442197 208.980 > 53 54 Bi 0.89939184757477 0.30993088215602 0.99962815442197 208.980 > 53 55 Bi 0.39939184757477 0.80993088215602 0.99962815442197 208.980 > 53 56 Bi 0.89939184757477 0.80993088215602 0.99962815442197 208.980 > 53 57 Bi 0.10060815242523 0.19006911784398 0.49962815442197 208.980 > 57 58 Bi 0.60060815242523 0.19006911784398 0.49962815442197 208.980 > 57 59 Bi 0.10060815242523 0.69006911784398 0.49962815442197 208.980 > 57 60 Bi 0.60060815242523 0.69006911784398 0.49962815442197 208.980 > 57 61 Bi 0.14939184757477 0.44006911784398 0.99962815442197 208.980 > 61 62 Bi 0.64939184757477 0.44006911784398 0.99962815442197 208.980 > 61 63 Bi 0.14939184757477 0.94006911784398 0.99962815442197 208.980 > 61 64 Bi 0.64939184757477 0.94006911784398 0.99962815442197 208.980 > 61 65 S 0.48446222717859 0.43506703137553 0.50556518497991 32.065 > 65 66 S 0.98446222717859 0.43506703137553 0.50556518497991 32.065 > 65 67 S 0.48446222717859 0.93506703137553 0.50556518497991 32.065 > 65 68 S 0.98446222717859 0.93506703137553 0.50556518497991 32.065 > 65 69 S 0.42298564625015 0.16009248901536 0.31298782712326 32.065 > 69 70 S 0.92298564625015 0.16009248901536 0.31298782712326 32.065 > 69 71 S 0.42298564625015 0.66009248901536 0.31298782712326 32.065 > 69 72 S 0.92298564625015 0.66009248901536 0.31298782712326 32.065 > 69 73 S 0.41967441719259 0.15931583448353 0.69163062394408 32.065 > 73 74 S 0.91967441719259 0.15931583448353 0.69163062394408 32.065 > 73 75 S 0.41967441719259 0.65931583448353 0.69163062394408 32.065 > 73 76 S 0.91967441719259 0.65931583448353 0.69163062394408 32.065 > 73 77 S 0.33032558280741 0.40931583448353 0.19163062394408 32.065 > 77 78 S 0.83032558280741 0.40931583448353 0.19163062394408 32.065 > 77 79 S 0.33032558280741 0.90931583448353 0.19163062394408 32.065 > 77 80 S 0.83032558280741 0.90931583448353 0.19163062394408 32.065 > 77 81 S 0.32701435374985 0.41009248901536 0.81298782712326 32.065 > 81 82 S 0.82701435374985 0.41009248901536 0.81298782712326 32.065 > 81 83 S 0.32701435374985 0.91009248901536 0.81298782712326 32.065 > 81 84 S 0.82701435374985 0.91009248901536 0.81298782712326 32.065 > 81 85 S 0.26553777282141 0.18506703137553 0.00556518497991 32.065 > 85 86 S 0.76553777282141 0.18506703137553 0.00556518497991 32.065 > 85 87 S 0.26553777282141 0.68506703137553 0.00556518497991 32.065 > 85 88 S 0.76553777282141 0.68506703137553 0.00556518497991 32.065 > 85 89 S 0.23446222717859 0.31493296862447 0.50556518497991 32.065 > 89 90 S 0.73446222717859 0.31493296862447 0.50556518497991 32.065 > 89 91 S 0.23446222717859 0.81493296862447 0.50556518497991 32.065 > 89 92 S 0.73446222717859 0.81493296862447 0.50556518497991 32.065 > 89 93 S 0.17298564625015 0.08990751098464 0.31298782712326 32.065 > 93 94 S 0.67298564625015 0.08990751098464 0.31298782712326 32.065 > 93 95 S 0.17298564625015 0.58990751098464 0.31298782712326 32.065 > 93 96 S 0.67298564625015 0.58990751098464 0.31298782712326 32.065 > 93 97 S 0.16967441719259 0.09068416551647 0.69163062394408 32.065 > 97 98 S 0.66967441719259 0.09068416551647 0.69163062394408 32.065 > 97 99 S 0.16967441719259 0.59068416551647 0.69163062394408 32.065 > 97 100 S 0.66967441719259 0.59068416551647 0.69163062394408 32.065 > 97 101 S 0.08032558280741 0.34068416551647 0.19163062394408 32.065 > 101 102 S 0.58032558280741 0.34068416551647 0.19163062394408 32.065 > 101 103 S 0.08032558280741 0.84068416551647 0.19163062394408 32.065 > 101 104 S 0.58032558280741 0.84068416551647 0.19163062394408 32.065 > 101 105 S 0.07701435374985 0.33990751098464 0.81298782712326 32.065 > 105 106 S 0.57701435374985 0.33990751098464 0.81298782712326 32.065 > 105 107 S 0.07701435374985 0.83990751098464 0.81298782712326 32.065 > 105 108 S 0.57701435374985 0.83990751098464 0.81298782712326 32.065 > 105 109 S 0.01553777282141 0.06493296862447 0.00556518497991 32.065 > 109 110 S 0.51553777282141 0.06493296862447 0.00556518497991 32.065 > 109 111 S 0.01553777282141 0.56493296862447 0.00556518497991 32.065 > 109 112 S 0.51553777282141 0.56493296862447 0.00556518497991 32.065 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.2337209 0.0000000 0.0000000 0.0000000 6.5867833 0.0000000 0.0000000 0.0000000 7.2334038 -------------------------- Born effective charges -------------------------- 1 Li 1.1597820 0.1799554 0.1487160 0.1252621 0.9891994 -0.2085813 -0.0452594 -0.3402876 1.3133923 2 Li 1.0727079 -0.1477926 -0.0066071 0.2629311 1.1084287 0.0996758 -0.1099419 -0.2266747 1.1067937 3 Li 1.0705626 -0.1174714 0.0644728 0.2898438 1.1350575 -0.0268135 0.0038936 0.2197087 1.0853026 4 Li 1.0705626 0.1174714 -0.0644728 -0.2898438 1.1350575 -0.0268135 -0.0038936 0.2197087 1.0853026 5 Li 1.0727079 0.1477926 0.0066071 -0.2629311 1.1084287 0.0996758 0.1099419 -0.2266747 1.1067937 6 Li 1.1597820 -0.1799554 -0.1487160 -0.1252621 0.9891994 -0.2085813 0.0452594 -0.3402876 1.3133923 7 Li 1.1597820 -0.1799554 0.1487160 -0.1252621 0.9891994 0.2085813 -0.0452594 0.3402876 1.3133923 8 Li 1.0727079 0.1477926 -0.0066071 -0.2629311 1.1084287 -0.0996758 -0.1099419 0.2266747 1.1067937 9 Li 1.0705626 0.1174714 0.0644728 -0.2898438 1.1350575 0.0268135 0.0038936 -0.2197087 1.0853026 10 Li 1.0705626 -0.1174714 -0.0644728 0.2898438 1.1350575 0.0268135 -0.0038936 -0.2197087 1.0853026 11 Li 1.0727079 -0.1477926 0.0066071 0.2629311 1.1084287 -0.0996758 0.1099419 0.2266747 1.1067937 12 Li 1.1597820 0.1799554 -0.1487160 0.1252621 0.9891994 0.2085813 0.0452594 0.3402876 1.3133923 13 Bi 3.8464262 -0.0371379 0.0999681 -0.3740197 3.0007641 -0.0334749 0.1482551 -0.0021739 3.6046085 14 Bi 3.8464262 0.0371379 -0.0999681 0.3740197 3.0007641 -0.0334749 -0.1482551 -0.0021739 3.6046085 15 Bi 3.8464262 0.0371379 0.0999681 0.3740197 3.0007641 0.0334749 0.1482551 0.0021739 3.6046085 16 Bi 3.8464262 -0.0371379 -0.0999681 -0.3740197 3.0007641 0.0334749 -0.1482551 0.0021739 3.6046085 17 S -2.5738494 0.6995193 -0.0740432 0.8342054 -2.4687399 0.0304246 -0.0380379 0.0314632 -1.8574065 18 S -2.2182751 -0.3333488 -0.0753879 -0.2634140 -1.9154671 0.5811334 0.0772632 0.6928486 -2.5475971 19 S -2.3573542 -0.3555877 -0.1067324 -0.4022223 -1.8492426 -0.5927274 -0.3941552 -0.5993238 -2.7050935 20 S -2.3573542 0.3555877 0.1067324 0.4022223 -1.8492426 -0.5927274 0.3941552 -0.5993238 -2.7050935 21 S -2.2182751 0.3333488 0.0753879 0.2634140 -1.9154671 0.5811334 -0.0772632 0.6928486 -2.5475971 22 S -2.5738494 -0.6995193 0.0740432 -0.8342054 -2.4687399 0.0304246 0.0380379 0.0314632 -1.8574065 23 S -2.5738494 -0.6995193 -0.0740432 -0.8342054 -2.4687399 -0.0304246 -0.0380379 -0.0314632 -1.8574065 24 S -2.2182751 0.3333488 -0.0753879 0.2634140 -1.9154671 -0.5811334 0.0772632 -0.6928486 -2.5475971 25 S -2.3573542 0.3555877 -0.1067324 0.4022223 -1.8492426 0.5927274 -0.3941552 0.5993238 -2.7050935 26 S -2.3573542 -0.3555877 0.1067324 -0.4022223 -1.8492426 0.5927274 0.3941552 0.5993238 -2.7050935 27 S -2.2182751 -0.3333488 0.0753879 -0.2634140 -1.9154671 -0.5811334 -0.0772632 -0.6928486 -2.5475971 28 S -2.5738494 0.6995193 0.0740432 0.8342054 -2.4687399 -0.0304246 0.0380379 -0.0314632 -1.8574065 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- 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 ... [ 7 7 5 ] 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: 0.52, Number of G-points: 307, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/48) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.197 ( 0.000 0.000 0.000) 0.000 1.204 ( 0.000 0.000 -0.000) 0.000 1.347 ( 0.000 0.000 0.000) 0.000 1.527 ( 0.000 0.000 0.000) 0.000 1.573 ( 0.000 0.000 0.000) 0.000 1.603 ( 0.000 0.000 0.000) 0.000 1.916 ( 0.000 0.000 0.000) 0.000 2.032 ( 0.000 0.000 0.000) 0.000 2.342 ( 0.000 0.000 0.000) 0.000 2.594 ( 0.000 0.000 -0.000) 0.000 2.774 ( 0.000 0.000 0.000) 0.000 2.791 ( 0.000 0.000 0.000) 0.000 2.832 ( 0.000 0.000 0.000) 0.000 3.099 ( 0.000 0.000 0.000) 0.000 3.182 ( 0.000 0.000 0.000) 0.000 3.329 ( 0.000 0.000 0.000) 0.000 3.627 ( 0.000 0.000 0.000) 0.000 3.723 ( 0.000 0.000 0.000) 0.000 3.786 ( 0.000 0.000 -0.000) 0.000 3.988 ( 0.000 0.000 0.000) 0.000 4.309 ( 0.000 0.000 -0.000) 0.000 4.452 ( 0.000 0.000 -0.000) 0.000 4.482 ( 0.000 0.000 0.000) 0.000 4.701 ( 0.000 0.000 0.000) 0.000 4.738 ( 0.000 0.000 -0.000) 0.000 4.974 ( 0.000 0.000 0.000) 0.000 5.041 ( 0.000 0.000 -0.000) 0.000 5.215 ( 0.000 0.000 -0.000) 0.000 5.262 ( 0.000 0.000 0.000) 0.000 5.539 ( 0.000 0.000 0.000) 0.000 5.575 ( 0.000 0.000 0.000) 0.000 5.577 ( 0.000 0.000 -0.000) 0.000 5.992 ( 0.000 0.000 -0.000) 0.000 5.999 ( 0.000 0.000 0.000) 0.000 6.167 ( 0.000 0.000 0.000) 0.000 6.216 ( 0.000 0.000 0.000) 0.000 6.366 ( 0.000 0.000 -0.000) 0.000 6.573 ( 0.000 0.000 0.000) 0.000 6.929 ( 0.000 0.000 0.000) 0.000 7.086 ( 0.000 0.000 -0.000) 0.000 7.283 ( 0.000 0.000 0.000) 0.000 7.370 ( 0.000 0.000 0.000) 0.000 7.548 ( 0.000 0.000 -0.000) 0.000 7.834 ( 0.000 0.000 0.000) 0.000 7.930 ( 0.000 0.000 0.000) 0.000 7.953 ( 0.000 0.000 -0.000) 0.000 7.963 ( 0.000 0.000 0.000) 0.000 8.131 ( 0.000 0.000 -0.000) 0.000 8.215 ( 0.000 0.000 -0.000) 0.000 8.348 ( 0.000 0.000 0.000) 0.000 8.505 ( 0.000 0.000 0.000) 0.000 8.566 ( 0.000 0.000 0.000) 0.000 8.598 ( 0.000 0.000 -0.000) 0.000 8.608 ( 0.000 0.000 0.000) 0.000 8.811 ( 0.000 0.000 -0.000) 0.000 8.872 ( 0.000 0.000 -0.000) 0.000 8.874 ( 0.000 0.000 -0.000) 0.000 8.980 ( 0.000 0.000 0.000) 0.000 9.298 ( 0.000 0.000 0.000) 0.000 9.321 ( 0.000 0.000 0.000) 0.000 9.356 ( 0.000 0.000 0.000) 0.000 9.494 ( 0.000 0.000 0.000) 0.000 9.532 ( 0.000 0.000 -0.000) 0.000 9.943 ( 0.000 0.000 0.000) 0.000 10.014 ( 0.000 0.000 -0.000) 0.000 10.376 ( 0.000 0.000 0.000) 0.000 10.485 ( 0.000 0.000 0.000) 0.000 10.716 ( 0.000 0.000 0.000) 0.000 11.134 ( 0.000 0.000 0.000) 0.000 11.529 ( 0.000 0.000 0.000) 0.000 11.613 ( 0.000 0.000 0.000) 0.000 11.634 ( 0.000 0.000 0.000) 0.000 12.116 ( 0.000 0.000 0.000) 0.000 12.249 ( 0.000 0.000 -0.000) 0.000 12.291 ( 0.000 0.000 0.000) 0.000 12.317 ( 0.000 0.000 -0.000) 0.000 12.521 ( 0.000 0.000 0.000) 0.000 13.248 ( 0.000 0.000 0.000) 0.000 13.264 ( 0.000 0.000 0.000) 0.000 13.361 ( 0.000 0.000 0.000) 0.000 13.488 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/48) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.229 ( 12.060 0.000 0.000) 12.060 0.465 ( 24.378 0.000 0.000) 24.378 0.565 ( 26.262 0.000 0.000) 26.262 1.163 ( -2.228 0.000 0.000) 2.228 1.228 ( 0.932 0.000 0.000) 0.932 1.327 ( -2.206 0.000 0.000) 2.206 1.509 ( -1.545 0.000 0.000) 1.545 1.564 ( -0.697 0.000 0.000) 0.697 1.677 ( 7.168 0.000 0.000) 7.168 1.889 ( -2.766 0.000 0.000) 2.766 2.006 ( -2.796 0.000 0.000) 2.796 2.298 ( -4.107 0.000 0.000) 4.107 2.605 ( 2.315 0.000 0.000) 2.315 2.835 ( 2.887 0.000 0.000) 2.887 2.868 ( 4.225 0.000 0.000) 4.225 2.893 ( -2.874 0.000 0.000) 2.874 3.236 ( 4.960 0.000 0.000) 4.960 3.319 ( -0.350 0.000 0.000) 0.350 3.432 ( 8.169 0.000 0.000) 8.169 3.609 ( -3.781 0.000 0.000) 3.781 3.738 ( 3.113 0.000 0.000) 3.113 3.747 ( -4.145 0.000 0.000) 4.145 4.015 ( 1.775 0.000 0.000) 1.775 4.316 ( -1.652 0.000 0.000) 1.652 4.406 ( -4.480 0.000 0.000) 4.480 4.555 ( 4.683 0.000 0.000) 4.683 4.667 ( -2.867 0.000 0.000) 2.867 4.893 ( 13.357 0.000 0.000) 13.357 4.951 ( -8.913 0.000 0.000) 8.913 4.998 ( 2.323 0.000 0.000) 2.323 5.195 ( -1.357 0.000 0.000) 1.357 5.229 ( -2.907 0.000 0.000) 2.907 5.526 ( 0.131 0.000 0.000) 0.131 5.559 ( 0.462 0.000 0.000) 0.462 5.689 ( 7.805 0.000 0.000) 7.805 5.969 ( -2.994 0.000 0.000) 2.994 6.001 ( 0.535 0.000 0.000) 0.535 6.142 ( -2.823 0.000 0.000) 2.823 6.272 ( 3.889 0.000 0.000) 3.889 6.314 ( -5.297 0.000 0.000) 5.297 6.584 ( 1.633 0.000 0.000) 1.633 7.018 ( -4.321 0.000 0.000) 4.321 7.300 ( -2.095 0.000 0.000) 2.095 7.318 ( 1.936 0.000 0.000) 1.936 7.380 ( 0.971 0.000 0.000) 0.971 7.590 ( 2.069 0.000 0.000) 2.069 7.826 ( -2.378 0.000 0.000) 2.378 7.879 ( -5.906 0.000 0.000) 5.906 7.945 ( 1.210 0.000 0.000) 1.210 8.078 ( -3.964 0.000 0.000) 3.964 8.083 ( 3.385 0.000 0.000) 3.385 8.213 ( -0.879 0.000 0.000) 0.879 8.354 ( 0.106 0.000 0.000) 0.106 8.469 ( -7.509 0.000 0.000) 7.509 8.535 ( 2.891 0.000 0.000) 2.891 8.613 ( 0.065 0.000 0.000) 0.065 8.618 ( 0.847 0.000 0.000) 0.847 8.773 ( -3.189 0.000 0.000) 3.189 8.847 ( -2.041 0.000 0.000) 2.041 9.013 ( 2.656 0.000 0.000) 2.656 9.133 ( -10.434 0.000 0.000) 10.434 9.356 ( 5.023 0.000 0.000) 5.023 9.441 ( -3.074 0.000 0.000) 3.074 9.443 ( 3.164 0.000 0.000) 3.164 9.627 ( 6.307 0.000 0.000) 6.307 9.741 ( 0.212 0.000 0.000) 0.212 10.085 ( 7.485 0.000 0.000) 7.485 10.337 ( -2.589 0.000 0.000) 2.589 10.470 ( -1.544 0.000 0.000) 1.544 10.544 ( 4.876 0.000 0.000) 4.876 11.125 ( -1.296 0.000 0.000) 1.296 11.231 ( -5.569 0.000 0.000) 5.569 11.549 ( 2.595 0.000 0.000) 2.595 11.611 ( -0.267 0.000 0.000) 0.267 11.622 ( -1.165 0.000 0.000) 1.165 12.121 ( 0.583 0.000 0.000) 0.583 12.237 ( -1.213 0.000 0.000) 1.213 12.324 ( 0.318 0.000 0.000) 0.318 12.333 ( 1.392 0.000 0.000) 1.392 12.609 ( -8.042 0.000 0.000) 8.042 13.248 ( 0.012 0.000 0.000) 0.012 13.263 ( -0.116 0.000 0.000) 0.116 13.384 ( -0.106 0.000 0.000) 0.106 13.476 ( -1.240 0.000 0.000) 1.240 ======================= Grid point 2 (3/48) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 12.053 0.000 0.000) 12.053 0.893 ( 15.736 0.000 0.000) 15.736 0.919 ( 10.079 0.000 0.000) 10.079 1.174 ( 4.093 0.000 0.000) 4.093 1.266 ( -3.702 0.000 0.000) 3.702 1.267 ( 6.667 0.000 0.000) 6.667 1.475 ( -2.067 0.000 0.000) 2.067 1.557 ( 0.338 0.000 0.000) 0.338 1.809 ( -5.518 0.000 0.000) 5.518 1.849 ( 9.785 0.000 0.000) 9.785 1.922 ( -6.061 0.000 0.000) 6.061 2.206 ( -5.036 0.000 0.000) 5.036 2.709 ( 7.846 0.000 0.000) 7.846 2.806 ( -4.599 0.000 0.000) 4.599 2.830 ( -2.993 0.000 0.000) 2.993 3.007 ( 8.752 0.000 0.000) 8.752 3.323 ( -0.660 0.000 0.000) 0.660 3.343 ( 5.762 0.000 0.000) 5.762 3.509 ( -4.176 0.000 0.000) 4.176 3.577 ( -2.238 0.000 0.000) 2.238 3.677 ( 5.475 0.000 0.000) 5.475 3.804 ( 1.877 0.000 0.000) 1.877 4.026 ( -0.643 0.000 0.000) 0.643 4.321 ( -2.736 0.000 0.000) 2.736 4.374 ( 5.960 0.000 0.000) 5.960 4.607 ( -4.493 0.000 0.000) 4.493 4.625 ( 2.359 0.000 0.000) 2.359 4.740 ( -10.781 0.000 0.000) 10.781 5.012 ( -1.809 0.000 0.000) 1.809 5.163 ( -2.646 0.000 0.000) 2.646 5.193 ( 17.285 0.000 0.000) 17.285 5.240 ( 6.423 0.000 0.000) 6.423 5.576 ( 1.421 0.000 0.000) 1.421 5.579 ( 4.740 0.000 0.000) 4.740 5.834 ( 5.524 0.000 0.000) 5.524 5.871 ( -6.437 0.000 0.000) 6.437 6.021 ( 1.171 0.000 0.000) 1.171 6.068 ( -4.516 0.000 0.000) 4.516 6.173 ( -8.633 0.000 0.000) 8.633 6.311 ( -0.692 0.000 0.000) 0.692 6.664 ( 7.147 0.000 0.000) 7.147 6.982 ( 0.720 0.000 0.000) 0.720 7.247 ( -3.244 0.000 0.000) 3.244 7.309 ( -3.679 0.000 0.000) 3.679 7.403 ( 1.362 0.000 0.000) 1.362 7.572 ( -3.713 0.000 0.000) 3.713 7.735 ( -5.337 0.000 0.000) 5.337 7.766 ( -5.444 0.000 0.000) 5.444 7.975 ( -0.043 0.000 0.000) 0.043 8.074 ( 4.374 0.000 0.000) 4.374 8.110 ( -1.254 0.000 0.000) 1.254 8.215 ( 1.744 0.000 0.000) 1.744 8.323 ( -6.934 0.000 0.000) 6.934 8.346 ( -0.893 0.000 0.000) 0.893 8.576 ( -0.543 0.000 0.000) 0.543 8.599 ( -1.357 0.000 0.000) 1.357 8.661 ( 6.084 0.000 0.000) 6.084 8.720 ( -1.733 0.000 0.000) 1.733 8.825 ( -0.879 0.000 0.000) 0.879 8.986 ( -3.608 0.000 0.000) 3.608 9.058 ( 1.711 0.000 0.000) 1.711 9.296 ( -7.343 0.000 0.000) 7.343 9.488 ( 1.459 0.000 0.000) 1.459 9.529 ( 6.966 0.000 0.000) 6.966 9.690 ( -5.240 0.000 0.000) 5.240 9.708 ( 2.116 0.000 0.000) 2.116 10.278 ( 11.070 0.000 0.000) 11.070 10.308 ( -0.200 0.000 0.000) 0.200 10.436 ( -1.120 0.000 0.000) 1.120 10.648 ( 5.486 0.000 0.000) 5.486 11.071 ( -4.369 0.000 0.000) 4.369 11.085 ( -9.081 0.000 0.000) 9.081 11.596 ( -1.314 0.000 0.000) 1.314 11.599 ( -0.627 0.000 0.000) 0.627 11.653 ( 8.154 0.000 0.000) 8.154 12.138 ( 1.182 0.000 0.000) 1.182 12.204 ( -2.349 0.000 0.000) 2.349 12.330 ( -0.450 0.000 0.000) 0.450 12.360 ( 1.235 0.000 0.000) 1.235 12.411 ( -10.852 0.000 0.000) 10.852 13.249 ( 0.049 0.000 0.000) 0.049 13.260 ( -0.225 0.000 0.000) 0.225 13.384 ( 0.128 0.000 0.000) 0.128 13.445 ( -1.803 0.000 0.000) 1.803 ======================= Grid point 3 (4/48) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 10.652 0.000 0.000) 10.652 0.856 ( -7.124 0.000 0.000) 7.124 1.193 ( 0.085 0.000 0.000) 0.085 1.207 ( -1.967 0.000 0.000) 1.967 1.235 ( 13.312 0.000 0.000) 13.312 1.412 ( -5.388 0.000 0.000) 5.388 1.515 ( 13.276 0.000 0.000) 13.276 1.598 ( 4.836 0.000 0.000) 4.836 1.685 ( -7.106 0.000 0.000) 7.106 1.770 ( -9.765 0.000 0.000) 9.765 2.013 ( 6.792 0.000 0.000) 6.792 2.115 ( -4.528 0.000 0.000) 4.528 2.718 ( -1.168 0.000 0.000) 1.168 2.752 ( -4.025 0.000 0.000) 4.025 2.924 ( 11.257 0.000 0.000) 11.257 3.103 ( -3.869 0.000 0.000) 3.869 3.294 ( 3.399 0.000 0.000) 3.399 3.425 ( -5.061 0.000 0.000) 5.061 3.460 ( 1.599 0.000 0.000) 1.599 3.500 ( 0.519 0.000 0.000) 0.519 3.795 ( -1.043 0.000 0.000) 1.043 3.802 ( 0.887 0.000 0.000) 0.887 4.077 ( 9.489 0.000 0.000) 9.489 4.291 ( -6.104 0.000 0.000) 6.104 4.447 ( -4.862 0.000 0.000) 4.862 4.451 ( 0.597 0.000 0.000) 0.597 4.651 ( 0.369 0.000 0.000) 0.369 4.653 ( -0.566 0.000 0.000) 0.566 4.996 ( 1.945 0.000 0.000) 1.945 5.080 ( -5.501 0.000 0.000) 5.501 5.435 ( 12.318 0.000 0.000) 12.318 5.533 ( 16.176 0.000 0.000) 16.176 5.608 ( 0.112 0.000 0.000) 0.112 5.666 ( 4.421 0.000 0.000) 4.421 5.689 ( -9.736 0.000 0.000) 9.736 5.881 ( -10.986 0.000 0.000) 10.986 5.939 ( -0.315 0.000 0.000) 0.315 5.986 ( -3.617 0.000 0.000) 3.617 6.143 ( 5.225 0.000 0.000) 5.225 6.251 ( -5.002 0.000 0.000) 5.002 6.847 ( 11.081 0.000 0.000) 11.081 7.000 ( -1.692 0.000 0.000) 1.692 7.184 ( -2.972 0.000 0.000) 2.972 7.190 ( -5.851 0.000 0.000) 5.851 7.433 ( 1.894 0.000 0.000) 1.894 7.488 ( -4.035 0.000 0.000) 4.035 7.669 ( -1.160 0.000 0.000) 1.160 7.686 ( -2.671 0.000 0.000) 2.671 7.991 ( 2.081 0.000 0.000) 2.081 8.052 ( -3.865 0.000 0.000) 3.865 8.154 ( 3.303 0.000 0.000) 3.303 8.213 ( -3.378 0.000 0.000) 3.378 8.272 ( 2.532 0.000 0.000) 2.532 8.319 ( -1.990 0.000 0.000) 1.990 8.556 ( -0.378 0.000 0.000) 0.378 8.569 ( -1.495 0.000 0.000) 1.495 8.718 ( 1.483 0.000 0.000) 1.483 8.768 ( -3.133 0.000 0.000) 3.133 8.858 ( 12.494 0.000 0.000) 12.494 9.006 ( 3.684 0.000 0.000) 3.684 9.063 ( -1.695 0.000 0.000) 1.695 9.112 ( -12.001 0.000 0.000) 12.001 9.507 ( 1.038 0.000 0.000) 1.038 9.554 ( -4.071 0.000 0.000) 4.071 9.667 ( 3.768 0.000 0.000) 3.768 9.717 ( -1.087 0.000 0.000) 1.087 10.323 ( 1.499 0.000 0.000) 1.499 10.357 ( -1.584 0.000 0.000) 1.584 10.554 ( 11.514 0.000 0.000) 11.514 10.713 ( -1.596 0.000 0.000) 1.596 10.930 ( -3.998 0.000 0.000) 3.998 10.972 ( -5.257 0.000 0.000) 5.257 11.580 ( -0.253 0.000 0.000) 0.253 11.585 ( -0.662 0.000 0.000) 0.662 11.855 ( 12.286 0.000 0.000) 12.286 12.095 ( -11.266 0.000 0.000) 11.266 12.166 ( 1.706 0.000 0.000) 1.706 12.213 ( -4.247 0.000 0.000) 4.247 12.363 ( 0.812 0.000 0.000) 0.812 12.373 ( -0.006 0.000 0.000) 0.006 13.251 ( 0.160 0.000 0.000) 0.160 13.255 ( -0.256 0.000 0.000) 0.256 13.391 ( 0.715 0.000 0.000) 0.715 13.412 ( -1.469 0.000 0.000) 1.469 ======================= Grid point 7 (5/48) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.301 ( 0.000 14.664 0.000) 14.664 0.362 ( 0.000 16.799 0.000) 16.799 0.803 ( 0.000 32.926 0.000) 32.926 1.253 ( 0.000 3.950 0.000) 3.950 1.254 ( 0.000 4.083 0.000) 4.083 1.351 ( 0.000 0.949 0.000) 0.949 1.494 ( 0.000 -2.631 0.000) 2.631 1.584 ( 0.000 1.150 0.000) 1.150 1.612 ( 0.000 0.842 0.000) 0.842 1.899 ( 0.000 -1.579 0.000) 1.579 2.017 ( 0.000 -1.816 0.000) 1.816 2.313 ( 0.000 -2.736 0.000) 2.736 2.600 ( 0.000 0.710 0.000) 0.710 2.702 ( 0.000 -2.777 0.000) 2.777 2.859 ( 0.000 3.549 0.000) 3.549 2.952 ( 0.000 7.557 0.000) 7.557 3.097 ( 0.000 -1.511 0.000) 1.511 3.199 ( 0.000 1.875 0.000) 1.875 3.463 ( 0.000 1.036 0.000) 1.036 3.569 ( 0.000 -0.895 0.000) 0.895 3.690 ( 0.000 1.773 0.000) 1.773 3.947 ( 0.000 -3.720 0.000) 3.720 4.014 ( 0.000 12.542 0.000) 12.542 4.218 ( 0.000 -7.273 0.000) 7.273 4.416 ( 0.000 -1.677 0.000) 1.677 4.594 ( 0.000 4.602 0.000) 4.602 4.694 ( 0.000 0.376 0.000) 0.376 4.743 ( 0.000 -1.304 0.000) 1.304 4.768 ( 0.000 -10.450 0.000) 10.450 5.073 ( 0.000 -1.115 0.000) 1.115 5.124 ( 0.000 -10.631 0.000) 10.631 5.391 ( 0.000 10.280 0.000) 10.280 5.549 ( 0.000 2.663 0.000) 2.663 5.679 ( 0.000 7.966 0.000) 7.966 5.699 ( 0.000 3.583 0.000) 3.583 5.894 ( 0.000 -7.112 0.000) 7.112 5.981 ( 0.000 -1.703 0.000) 1.703 6.186 ( 0.000 -2.368 0.000) 2.368 6.243 ( 0.000 -8.297 0.000) 8.297 6.313 ( 0.000 8.309 0.000) 8.309 6.614 ( 0.000 1.390 0.000) 1.390 6.914 ( 0.000 -1.280 0.000) 1.280 7.102 ( 0.000 1.208 0.000) 1.208 7.314 ( 0.000 1.436 0.000) 1.436 7.394 ( 0.000 2.019 0.000) 2.019 7.500 ( 0.000 -3.842 0.000) 3.842 7.857 ( 0.000 -3.138 0.000) 3.138 7.865 ( 0.000 -7.297 0.000) 7.297 7.985 ( 0.000 0.904 0.000) 0.904 7.995 ( 0.000 -4.213 0.000) 4.213 8.240 ( 0.000 -2.843 0.000) 2.843 8.280 ( 0.000 0.668 0.000) 0.668 8.417 ( 0.000 -4.851 0.000) 4.851 8.470 ( 0.000 -5.706 0.000) 5.706 8.609 ( 0.000 0.834 0.000) 0.834 8.667 ( 0.000 -3.465 0.000) 3.465 8.749 ( 0.000 8.893 0.000) 8.893 8.851 ( 0.000 2.227 0.000) 2.227 8.880 ( 0.000 1.050 0.000) 1.050 9.007 ( 0.000 2.880 0.000) 2.880 9.129 ( 0.000 1.507 0.000) 1.507 9.183 ( 0.000 -7.247 0.000) 7.247 9.319 ( 0.000 -2.687 0.000) 2.687 9.399 ( 0.000 -0.211 0.000) 0.211 9.460 ( 0.000 -3.034 0.000) 3.034 9.529 ( 0.000 0.871 0.000) 0.871 9.935 ( 0.000 -0.919 0.000) 0.919 10.063 ( 0.000 -1.962 0.000) 1.962 10.400 ( 0.000 1.741 0.000) 1.741 10.697 ( 0.000 4.920 0.000) 4.920 10.701 ( 0.000 -1.459 0.000) 1.459 11.152 ( 0.000 1.397 0.000) 1.397 11.537 ( 0.000 0.882 0.000) 0.882 11.653 ( 0.000 1.688 0.000) 1.688 11.896 ( 0.000 0.061 0.000) 0.061 12.206 ( 0.000 -7.863 0.000) 7.863 12.267 ( 0.000 1.345 0.000) 1.345 12.300 ( 0.000 0.415 0.000) 0.415 12.324 ( 0.000 -0.019 0.000) 0.019 12.573 ( 0.000 2.426 0.000) 2.426 13.289 ( 0.000 3.773 0.000) 3.773 13.319 ( 0.000 5.289 0.000) 5.289 13.395 ( 0.000 3.065 0.000) 3.065 14.119 ( 0.000 -2.045 0.000) 2.045 ======================= Grid point 8 (6/48) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 19.125 7.266 0.000) 20.459 0.584 ( 17.846 7.732 0.000) 19.449 0.834 ( 3.630 28.627 0.000) 28.856 1.225 ( -1.467 4.829 0.000) 5.047 1.268 ( 0.170 3.155 0.000) 3.160 1.347 ( -0.657 2.120 0.000) 2.220 1.485 ( -1.140 -1.942 0.000) 2.252 1.579 ( -0.305 1.367 0.000) 1.401 1.685 ( 6.836 0.557 0.000) 6.858 1.872 ( -2.867 -1.623 0.000) 3.295 1.987 ( -2.644 -1.956 0.000) 3.289 2.274 ( -3.884 -2.276 0.000) 4.502 2.617 ( 3.123 1.351 0.000) 3.402 2.779 ( 2.762 -2.934 0.000) 4.030 2.905 ( 4.598 3.666 0.000) 5.881 2.964 ( 2.440 5.487 0.000) 6.005 3.188 ( 2.291 -3.705 0.000) 4.356 3.272 ( 5.841 -0.991 0.000) 5.924 3.393 ( 1.108 0.295 0.000) 1.147 3.573 ( -2.103 -1.145 0.000) 2.394 3.738 ( 1.416 -0.723 0.000) 1.590 3.931 ( -6.561 8.161 0.000) 10.471 3.999 ( 3.993 1.955 0.000) 4.446 4.236 ( 1.924 -5.166 0.000) 5.512 4.464 ( 4.328 1.943 0.000) 4.744 4.577 ( -1.262 2.907 0.000) 3.169 4.639 ( -5.408 -2.026 0.000) 5.775 4.785 ( 2.457 -9.495 0.000) 9.807 4.789 ( 3.408 -4.640 0.000) 5.757 5.013 ( -0.698 -0.466 0.000) 0.839 5.211 ( 3.823 -3.773 0.000) 5.371 5.398 ( 1.398 10.768 0.000) 10.859 5.499 ( -4.242 1.625 0.000) 4.543 5.627 ( -1.392 6.472 0.000) 6.620 5.787 ( 6.225 4.069 0.000) 7.437 5.861 ( -1.935 -7.000 0.000) 7.262 5.991 ( -0.517 -1.162 0.000) 1.272 6.148 ( -3.470 -2.492 0.000) 4.272 6.218 ( -2.729 -6.000 0.000) 6.592 6.354 ( 2.880 7.100 0.000) 7.661 6.602 ( 0.013 0.571 0.000) 0.571 7.019 ( 1.513 -4.318 0.000) 4.576 7.077 ( 1.648 -2.923 0.000) 3.355 7.334 ( 0.545 -0.634 0.000) 0.836 7.383 ( -0.112 0.420 0.000) 0.435 7.546 ( 2.100 -3.747 0.000) 4.295 7.824 ( -2.569 -3.290 0.000) 4.175 7.898 ( 2.929 -1.417 0.000) 3.254 7.954 ( -3.160 -5.314 0.000) 6.182 8.010 ( -0.354 1.227 0.000) 1.277 8.111 ( -7.644 0.724 0.000) 7.678 8.248 ( -3.128 -0.794 0.000) 3.227 8.355 ( -2.154 -2.031 0.000) 2.960 8.414 ( -4.237 -0.850 0.000) 4.322 8.550 ( -0.377 0.115 0.000) 0.394 8.664 ( 1.850 3.019 0.000) 3.541 8.702 ( -3.467 7.656 0.000) 8.404 8.775 ( -3.051 0.233 0.000) 3.059 8.882 ( -3.427 2.484 0.000) 4.233 9.048 ( 1.251 2.073 0.000) 2.421 9.093 ( -8.367 -3.516 0.000) 9.076 9.284 ( 4.204 -9.253 0.000) 10.163 9.291 ( 4.555 -3.603 0.000) 5.808 9.473 ( 2.963 -1.719 0.000) 3.426 9.593 ( 4.856 -2.953 0.000) 5.683 9.710 ( 7.522 -2.644 0.000) 7.973 9.950 ( 7.792 -10.902 0.000) 13.400 10.199 ( 8.943 -6.492 0.000) 11.051 10.389 ( -0.808 1.580 0.000) 1.775 10.602 ( -2.133 2.673 0.000) 3.420 10.861 ( 7.147 -5.589 0.000) 9.073 11.135 ( -1.991 0.720 0.000) 2.117 11.559 ( 2.638 1.073 0.000) 2.848 11.644 ( -0.915 1.964 0.000) 2.167 11.838 ( -5.001 3.377 0.000) 6.034 12.213 ( -0.114 -5.789 0.000) 5.791 12.237 ( -3.006 3.674 0.000) 4.747 12.270 ( -0.996 1.091 0.000) 1.477 12.330 ( 1.165 -0.097 0.000) 1.169 12.563 ( -2.576 -0.135 0.000) 2.579 13.292 ( 0.311 4.029 0.000) 4.041 13.319 ( 0.011 5.124 0.000) 5.124 13.399 ( 0.435 2.992 0.000) 3.023 13.839 ( -17.450 12.836 0.000) 21.662 ======================= Grid point 9 (7/48) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 7.078 19.136 0.000) 20.403 0.931 ( 16.261 3.731 0.000) 16.684 0.959 ( 8.623 6.539 0.000) 10.822 1.212 ( 0.087 2.721 0.000) 2.723 1.254 ( -1.572 2.187 0.000) 2.693 1.362 ( 4.191 5.584 0.000) 6.982 1.463 ( -0.973 -0.643 0.000) 1.167 1.577 ( 0.316 1.651 0.000) 1.681 1.791 ( -5.387 -1.747 0.000) 5.664 1.840 ( 7.116 -0.439 0.000) 7.129 1.923 ( -2.987 -0.627 0.000) 3.052 2.180 ( -5.336 -2.173 0.000) 5.762 2.716 ( 5.767 1.209 0.000) 5.892 2.785 ( -1.217 0.892 0.000) 1.509 2.957 ( -2.392 8.429 0.000) 8.762 3.040 ( 8.637 1.893 0.000) 8.842 3.219 ( 1.975 -5.126 0.000) 5.493 3.349 ( 3.741 0.566 0.000) 3.784 3.488 ( 0.152 -0.533 0.000) 0.554 3.553 ( 5.613 -5.155 0.000) 7.621 3.676 ( -8.575 -2.227 0.000) 8.860 3.796 ( -5.009 1.412 0.000) 5.204 4.110 ( 6.071 9.510 0.000) 11.283 4.299 ( 2.718 -2.916 0.000) 3.986 4.429 ( -4.558 2.043 0.000) 4.995 4.564 ( -0.745 -3.977 0.000) 4.046 4.655 ( 3.294 2.696 0.000) 4.256 4.732 ( -4.883 2.356 0.000) 5.422 4.859 ( 5.475 -10.173 0.000) 11.552 5.162 ( 9.757 0.307 0.000) 9.762 5.222 ( 1.571 2.322 0.000) 2.804 5.422 ( -0.359 8.570 0.000) 8.578 5.495 ( 5.082 -1.417 0.000) 5.276 5.614 ( 0.154 2.195 0.000) 2.201 5.791 ( -5.417 -5.780 0.000) 7.922 5.918 ( 6.002 3.927 0.000) 7.173 5.974 ( -1.267 -4.114 0.000) 4.304 6.064 ( -4.819 -0.757 0.000) 4.878 6.142 ( -4.650 -2.618 0.000) 5.336 6.354 ( -3.455 3.997 0.000) 5.284 6.670 ( 7.530 0.808 0.000) 7.573 7.010 ( 0.589 2.266 0.000) 2.341 7.125 ( 1.337 -7.313 0.000) 7.435 7.292 ( -5.071 -2.463 0.000) 5.638 7.394 ( 0.952 -1.007 0.000) 1.386 7.536 ( -2.740 -3.193 0.000) 4.207 7.766 ( -3.484 1.272 0.000) 3.709 7.846 ( -7.273 5.020 0.000) 8.837 7.916 ( -2.219 -3.566 0.000) 4.200 7.991 ( 2.675 -3.804 0.000) 4.651 8.107 ( 2.611 -3.497 0.000) 4.364 8.219 ( 0.630 -0.070 0.000) 0.634 8.327 ( -4.079 0.358 0.000) 4.095 8.331 ( -1.445 -2.263 0.000) 2.685 8.549 ( -0.263 -1.068 0.000) 1.100 8.627 ( -2.099 3.147 0.000) 3.783 8.675 ( -2.257 1.341 0.000) 2.625 8.753 ( 1.336 1.803 0.000) 2.244 8.840 ( -1.832 1.273 0.000) 2.231 8.947 ( -2.939 -2.642 0.000) 3.952 9.091 ( 0.910 1.200 0.000) 1.506 9.265 ( -3.782 -2.288 0.000) 4.420 9.392 ( 4.285 -5.270 0.000) 6.793 9.560 ( 4.445 -1.503 0.000) 4.692 9.633 ( -2.657 -5.090 0.000) 5.741 9.696 ( -1.416 0.200 0.000) 1.430 10.167 ( 10.550 -12.258 0.000) 16.173 10.313 ( 3.400 -3.508 0.000) 4.885 10.381 ( 0.706 0.767 0.000) 1.042 10.614 ( 2.484 -1.075 0.000) 2.707 10.926 ( -0.115 -5.569 0.000) 5.570 11.070 ( -4.667 -0.106 0.000) 4.668 11.607 ( -0.289 1.063 0.000) 1.101 11.646 ( 1.924 1.485 0.000) 2.430 11.763 ( -0.190 6.155 0.000) 6.158 12.172 ( -3.754 -3.772 0.000) 5.321 12.203 ( -0.601 4.108 0.000) 4.151 12.268 ( -0.359 -1.170 0.000) 1.223 12.355 ( 1.279 0.710 0.000) 1.463 12.475 ( -5.380 2.223 0.000) 5.821 13.301 ( 0.582 4.762 0.000) 4.797 13.320 ( 0.064 5.154 0.000) 5.155 13.410 ( 0.744 3.088 0.000) 3.177 13.599 ( -8.380 10.249 0.000) 13.238 ======================= Grid point 10 (8/48) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 4.141 17.518 0.000) 18.000 0.989 ( -1.785 10.397 0.000) 10.549 1.208 ( 2.638 0.441 0.000) 2.674 1.209 ( 0.133 1.413 0.000) 1.419 1.251 ( 8.390 2.146 0.000) 8.660 1.403 ( -4.311 -0.633 0.000) 4.357 1.541 ( 8.923 2.033 0.000) 9.151 1.615 ( 4.948 1.346 0.000) 5.127 1.674 ( -5.991 -0.838 0.000) 6.049 1.780 ( -8.267 0.774 0.000) 8.303 2.005 ( 5.684 -0.929 0.000) 5.760 2.090 ( -3.971 -2.120 0.000) 4.501 2.743 ( -0.990 1.105 0.000) 1.484 2.754 ( -2.147 2.782 0.000) 3.515 3.021 ( 8.669 6.596 0.000) 10.894 3.176 ( -4.865 -1.164 0.000) 5.002 3.227 ( 8.579 4.379 0.000) 9.632 3.394 ( -3.654 -2.706 0.000) 4.547 3.475 ( -0.661 0.908 0.000) 1.123 3.508 ( -3.327 0.557 0.000) 3.373 3.670 ( 4.255 -9.299 0.000) 10.226 3.733 ( -2.332 -4.921 0.000) 5.446 4.188 ( 3.270 7.122 0.000) 7.837 4.285 ( -4.702 -1.583 0.000) 4.962 4.413 ( 3.425 -0.009 0.000) 3.425 4.508 ( -5.286 1.591 0.000) 5.520 4.666 ( 3.429 2.663 0.000) 4.342 4.728 ( -1.210 6.688 0.000) 6.797 4.988 ( 7.167 -3.140 0.000) 7.825 5.113 ( -5.589 2.868 0.000) 6.282 5.447 ( 4.054 2.205 0.000) 4.615 5.474 ( 10.688 -3.365 0.000) 11.205 5.576 ( 2.737 -3.833 0.000) 4.710 5.640 ( 2.400 0.875 0.000) 2.554 5.689 ( -2.747 -1.774 0.000) 3.270 5.838 ( -11.424 -2.952 0.000) 11.799 5.988 ( 0.204 2.637 0.000) 2.645 6.009 ( -1.969 -0.015 0.000) 1.969 6.130 ( 5.112 -0.419 0.000) 5.129 6.252 ( -6.444 0.818 0.000) 6.496 6.859 ( 11.100 1.060 0.000) 11.151 7.019 ( -2.499 1.600 0.000) 2.967 7.130 ( -0.273 -4.173 0.000) 4.182 7.169 ( -5.435 -2.057 0.000) 5.811 7.418 ( 1.718 -1.618 0.000) 2.360 7.469 ( -3.576 -1.769 0.000) 3.990 7.708 ( -1.771 2.257 0.000) 2.869 7.725 ( -3.916 4.421 0.000) 5.906 7.928 ( 2.434 -4.152 0.000) 4.812 7.984 ( -2.714 -4.000 0.000) 4.834 8.169 ( 3.589 -1.224 0.000) 3.792 8.233 ( -2.201 0.486 0.000) 2.254 8.272 ( 1.040 -0.260 0.000) 1.072 8.309 ( -1.627 -0.965 0.000) 1.892 8.548 ( 0.753 -0.247 0.000) 0.792 8.583 ( -2.672 0.831 0.000) 2.798 8.671 ( 2.469 -2.217 0.000) 3.318 8.745 ( -4.497 -1.576 0.000) 4.765 8.858 ( 6.987 -0.753 0.000) 7.028 8.957 ( -0.341 -2.744 0.000) 2.765 9.091 ( 0.352 1.601 0.000) 1.639 9.163 ( -6.141 3.363 0.000) 7.002 9.452 ( 2.459 -4.913 0.000) 5.493 9.515 ( -4.810 -4.451 0.000) 6.553 9.653 ( 3.055 -1.506 0.000) 3.406 9.690 ( -0.798 -1.784 0.000) 1.954 10.285 ( 2.750 -6.489 0.000) 7.048 10.322 ( -1.418 -4.414 0.000) 4.636 10.498 ( 9.430 -1.466 0.000) 9.543 10.631 ( -2.744 -4.207 0.000) 5.023 10.909 ( 0.492 -0.858 0.000) 0.990 10.971 ( -5.046 -0.153 0.000) 5.049 11.599 ( 0.296 1.692 0.000) 1.718 11.624 ( -2.195 1.878 0.000) 2.889 11.881 ( 9.459 2.155 0.000) 9.701 12.060 ( -8.203 -2.430 0.000) 8.555 12.208 ( 1.028 3.525 0.000) 3.672 12.239 ( -2.094 2.410 0.000) 3.192 12.378 ( 1.157 1.011 0.000) 1.536 12.404 ( -1.950 1.830 0.000) 2.674 13.313 ( 0.561 5.537 0.000) 5.565 13.320 ( -0.157 5.552 0.000) 5.554 13.432 ( 1.720 3.763 0.000) 4.138 13.485 ( -4.041 5.950 0.000) 7.193 ======================= Grid point 14 (9/48) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 0.000 16.135 0.000) 16.135 0.691 ( 0.000 14.326 0.000) 14.326 1.254 ( 0.000 -3.123 0.000) 3.123 1.270 ( 0.000 9.663 0.000) 9.663 1.341 ( 0.000 3.309 0.000) 3.309 1.384 ( 0.000 -2.176 0.000) 2.176 1.502 ( 0.000 6.596 0.000) 6.596 1.626 ( 0.000 2.755 0.000) 2.755 1.636 ( 0.000 1.512 0.000) 1.512 1.856 ( 0.000 -2.542 0.000) 2.542 1.974 ( 0.000 -0.926 0.000) 0.926 2.232 ( 0.000 -4.806 0.000) 4.806 2.627 ( 0.000 1.761 0.000) 1.761 2.672 ( 0.000 -0.425 0.000) 0.425 2.967 ( 0.000 7.112 0.000) 7.112 3.043 ( 0.000 -1.976 0.000) 1.976 3.130 ( 0.000 6.032 0.000) 6.032 3.277 ( 0.000 4.757 0.000) 4.757 3.484 ( 0.000 1.931 0.000) 1.931 3.621 ( 0.000 4.116 0.000) 4.116 3.787 ( 0.000 7.327 0.000) 7.327 3.893 ( 0.000 0.645 0.000) 0.645 4.031 ( 0.000 -7.392 0.000) 7.392 4.262 ( 0.000 7.196 0.000) 7.196 4.329 ( 0.000 -6.464 0.000) 6.464 4.575 ( 0.000 -8.738 0.000) 8.738 4.623 ( 0.000 -1.557 0.000) 1.557 4.693 ( 0.000 0.302 0.000) 0.302 4.840 ( 0.000 5.913 0.000) 5.913 4.931 ( 0.000 -1.084 0.000) 1.084 4.997 ( 0.000 -6.244 0.000) 6.244 5.534 ( 0.000 3.910 0.000) 3.910 5.603 ( 0.000 0.115 0.000) 0.115 5.738 ( 0.000 -0.367 0.000) 0.367 5.775 ( 0.000 -3.754 0.000) 3.754 5.875 ( 0.000 8.724 0.000) 8.724 5.924 ( 0.000 -3.764 0.000) 3.764 6.084 ( 0.000 -5.513 0.000) 5.513 6.167 ( 0.000 2.401 0.000) 2.401 6.477 ( 0.000 6.370 0.000) 6.370 6.597 ( 0.000 -2.496 0.000) 2.496 6.865 ( 0.000 -4.063 0.000) 4.063 7.130 ( 0.000 1.353 0.000) 1.353 7.248 ( 0.000 -5.991 0.000) 5.991 7.416 ( 0.000 -1.288 0.000) 1.288 7.445 ( 0.000 -3.075 0.000) 3.075 7.752 ( 0.000 -0.317 0.000) 0.317 7.822 ( 0.000 1.040 0.000) 1.040 7.966 ( 0.000 0.302 0.000) 0.302 7.973 ( 0.000 -2.223 0.000) 2.223 8.182 ( 0.000 -2.153 0.000) 2.153 8.224 ( 0.000 -5.372 0.000) 5.372 8.327 ( 0.000 -3.325 0.000) 3.325 8.387 ( 0.000 -2.535 0.000) 2.535 8.571 ( 0.000 -4.092 0.000) 4.092 8.651 ( 0.000 2.641 0.000) 2.641 8.853 ( 0.000 0.834 0.000) 0.834 8.857 ( 0.000 -1.471 0.000) 1.471 8.936 ( 0.000 0.604 0.000) 0.604 9.068 ( 0.000 0.205 0.000) 0.205 9.075 ( 0.000 1.240 0.000) 1.240 9.115 ( 0.000 -1.356 0.000) 1.356 9.322 ( 0.000 2.029 0.000) 2.029 9.333 ( 0.000 -4.745 0.000) 4.745 9.395 ( 0.000 -1.171 0.000) 1.171 9.576 ( 0.000 2.726 0.000) 2.726 9.896 ( 0.000 -2.842 0.000) 2.842 10.001 ( 0.000 -4.081 0.000) 4.081 10.439 ( 0.000 2.092 0.000) 2.092 10.651 ( 0.000 -3.295 0.000) 3.295 10.841 ( 0.000 8.169 0.000) 8.169 11.171 ( 0.000 -0.056 0.000) 0.056 11.575 ( 0.000 2.855 0.000) 2.855 11.692 ( 0.000 1.574 0.000) 1.574 11.896 ( 0.000 -0.098 0.000) 0.098 12.045 ( 0.000 -6.755 0.000) 6.755 12.279 ( 0.000 -0.461 0.000) 0.461 12.300 ( 0.000 -0.583 0.000) 0.583 12.348 ( 0.000 2.637 0.000) 2.637 12.581 ( 0.000 -1.674 0.000) 1.674 13.391 ( 0.000 5.367 0.000) 5.367 13.455 ( 0.000 4.787 0.000) 4.787 13.497 ( 0.000 8.519 0.000) 8.519 14.048 ( 0.000 -4.918 0.000) 4.918 ======================= Grid point 15 (10/48) ======================= q-point: ( 0.14 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 10.729 10.751 0.000) 15.189 0.793 ( 9.804 10.628 0.000) 14.459 1.252 ( -0.266 -1.309 0.000) 1.335 1.265 ( -0.684 8.507 0.000) 8.535 1.351 ( 0.796 4.154 0.000) 4.230 1.399 ( 1.316 -0.401 0.000) 1.376 1.506 ( 0.320 6.102 0.000) 6.110 1.622 ( -0.293 2.605 0.000) 2.621 1.687 ( 4.913 -0.331 0.000) 4.924 1.832 ( -2.276 -1.979 0.000) 3.016 1.940 ( -2.742 -1.022 0.000) 2.927 2.206 ( -2.846 -4.199 0.000) 5.073 2.670 ( 5.129 3.584 0.000) 6.257 2.763 ( 6.257 0.801 0.000) 6.308 2.976 ( -1.332 0.316 0.000) 1.369 3.037 ( 5.968 4.241 0.000) 7.322 3.244 ( 4.755 5.931 0.000) 7.601 3.254 ( -0.200 -0.257 0.000) 0.326 3.418 ( -5.070 1.014 0.000) 5.170 3.594 ( -2.429 4.268 0.000) 4.911 3.733 ( -2.236 2.636 0.000) 3.457 3.969 ( -6.416 -5.312 0.000) 8.330 4.086 ( 12.977 4.443 0.000) 13.717 4.226 ( 0.631 4.958 0.000) 4.998 4.405 ( 4.349 -6.708 0.000) 7.994 4.500 ( -5.956 -9.519 0.000) 11.229 4.605 ( -0.322 1.016 0.000) 1.066 4.765 ( 5.355 1.928 0.000) 5.692 4.829 ( -1.538 9.853 0.000) 9.973 4.956 ( 4.271 -3.478 0.000) 5.508 5.082 ( 6.694 -6.752 0.000) 9.508 5.536 ( -1.544 0.495 0.000) 1.621 5.568 ( -1.098 4.071 0.000) 4.216 5.728 ( -2.839 -3.053 0.000) 4.169 5.787 ( 1.880 1.124 0.000) 2.190 5.843 ( -1.582 5.385 0.000) 5.613 5.919 ( -1.423 -5.589 0.000) 5.767 6.048 ( -1.796 -4.573 0.000) 4.914 6.185 ( -0.121 2.920 0.000) 2.922 6.513 ( 0.523 7.034 0.000) 7.054 6.582 ( 1.636 -2.290 0.000) 2.814 6.913 ( 3.942 -4.336 0.000) 5.859 7.115 ( -1.219 2.621 0.000) 2.891 7.249 ( -0.639 -6.134 0.000) 6.167 7.380 ( -2.344 -1.701 0.000) 2.896 7.463 ( 0.564 -4.504 0.000) 4.539 7.760 ( 0.868 -1.071 0.000) 1.379 7.850 ( 2.085 -0.025 0.000) 2.085 7.930 ( -3.109 0.588 0.000) 3.164 7.982 ( 0.957 -2.838 0.000) 2.995 8.116 ( -5.440 0.375 0.000) 5.453 8.196 ( -2.140 -3.106 0.000) 3.771 8.287 ( -2.099 -3.826 0.000) 4.364 8.374 ( -2.891 -2.832 0.000) 4.047 8.549 ( -0.546 -0.545 0.000) 0.771 8.726 ( 5.458 2.178 0.000) 5.877 8.788 ( -3.507 -0.177 0.000) 3.511 8.824 ( -3.460 2.744 0.000) 4.416 8.928 ( -6.779 3.487 0.000) 7.624 8.994 ( -3.704 -4.698 0.000) 5.983 9.061 ( -0.067 -1.056 0.000) 1.058 9.158 ( 2.793 -2.350 0.000) 3.650 9.301 ( 1.835 3.807 0.000) 4.226 9.403 ( 3.411 -3.686 0.000) 5.022 9.453 ( 4.232 -8.491 0.000) 9.487 9.694 ( 9.995 -0.711 0.000) 10.021 9.802 ( -6.268 -3.096 0.000) 6.991 10.103 ( 6.710 -4.913 0.000) 8.316 10.437 ( 0.030 2.864 0.000) 2.864 10.634 ( -1.011 -0.581 0.000) 1.166 10.868 ( 1.935 4.624 0.000) 5.013 11.143 ( -2.893 -0.324 0.000) 2.911 11.596 ( 2.062 2.444 0.000) 3.198 11.685 ( -0.643 1.482 0.000) 1.615 11.869 ( -2.046 0.848 0.000) 2.215 12.067 ( 1.403 -6.199 0.000) 6.356 12.267 ( -0.291 0.435 0.000) 0.524 12.311 ( -0.369 -0.076 0.000) 0.377 12.344 ( 0.480 2.554 0.000) 2.599 12.556 ( -2.505 -1.464 0.000) 2.902 13.399 ( 0.828 5.557 0.000) 5.618 13.457 ( 0.183 5.626 0.000) 5.629 13.495 ( -0.126 7.375 0.000) 7.376 13.943 ( -9.352 -0.628 0.000) 9.373 ======================= Grid point 16 (11/48) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 13.512 5.458 0.000) 14.573 1.018 ( 12.295 4.660 0.000) 13.148 1.247 ( -0.205 7.598 0.000) 7.601 1.250 ( -0.561 1.773 0.000) 1.859 1.356 ( -0.381 6.538 0.000) 6.549 1.421 ( 0.456 0.759 0.000) 0.885 1.526 ( 2.348 5.721 0.000) 6.184 1.615 ( -0.217 1.860 0.000) 1.873 1.740 ( -3.154 -2.635 0.000) 4.110 1.839 ( 5.771 -0.404 0.000) 5.785 1.890 ( -2.378 -1.178 0.000) 2.654 2.125 ( -5.170 -3.198 0.000) 6.079 2.771 ( 2.668 3.729 0.000) 4.585 2.858 ( 4.820 5.869 0.000) 7.595 2.971 ( -0.619 -3.652 0.000) 3.705 3.196 ( 5.393 7.688 0.000) 9.391 3.219 ( 4.796 5.777 0.000) 7.508 3.340 ( -2.048 -8.176 0.000) 8.429 3.361 ( 5.120 -2.725 0.000) 5.800 3.546 ( -2.561 5.163 0.000) 5.764 3.691 ( -2.818 3.596 0.000) 4.568 3.790 ( -10.733 -4.213 0.000) 11.530 4.217 ( 0.714 -3.025 0.000) 3.108 4.358 ( 8.554 7.578 0.000) 11.428 4.369 ( -6.083 -3.665 0.000) 7.102 4.487 ( 5.538 -2.063 0.000) 5.910 4.682 ( 7.986 -3.104 0.000) 8.568 4.761 ( -4.235 7.052 0.000) 8.226 4.862 ( 4.275 6.176 0.000) 7.511 5.123 ( 10.060 -4.868 0.000) 11.176 5.194 ( 5.245 -2.537 0.000) 5.826 5.473 ( -1.789 -0.312 0.000) 1.816 5.604 ( 2.679 3.738 0.000) 4.599 5.673 ( -3.903 -3.623 0.000) 5.326 5.711 ( -5.012 6.431 0.000) 8.153 5.868 ( -2.161 -4.734 0.000) 5.204 5.916 ( 3.919 -3.033 0.000) 4.955 6.018 ( -1.983 -3.882 0.000) 4.359 6.156 ( -1.978 4.460 0.000) 4.880 6.431 ( -6.852 2.108 0.000) 7.169 6.706 ( 8.776 2.857 0.000) 9.229 6.987 ( 3.578 -3.731 0.000) 5.169 7.096 ( -0.801 3.402 0.000) 3.495 7.200 ( -4.337 -5.548 0.000) 7.042 7.347 ( -0.713 -3.374 0.000) 3.448 7.459 ( -0.873 -3.821 0.000) 3.919 7.786 ( 1.680 -1.846 0.000) 2.496 7.818 ( -4.372 -0.072 0.000) 4.372 7.919 ( 0.802 -0.341 0.000) 0.872 8.002 ( -4.896 3.495 0.000) 6.016 8.023 ( 2.599 -1.772 0.000) 3.146 8.184 ( 1.326 -3.272 0.000) 3.530 8.261 ( -0.850 -4.337 0.000) 4.419 8.302 ( -3.901 -2.326 0.000) 4.542 8.546 ( 0.067 0.603 0.000) 0.607 8.718 ( -4.661 3.601 0.000) 5.890 8.732 ( -5.497 4.798 0.000) 7.296 8.778 ( -0.354 0.277 0.000) 0.449 8.860 ( -7.184 -0.914 0.000) 7.242 8.880 ( 3.040 -1.639 0.000) 3.453 9.080 ( 0.638 -1.743 0.000) 1.857 9.210 ( 2.264 -3.080 0.000) 3.823 9.330 ( 0.285 -0.455 0.000) 0.537 9.438 ( -1.854 -8.354 0.000) 8.557 9.525 ( 4.188 -4.744 0.000) 6.328 9.700 ( -3.711 -2.912 0.000) 4.717 9.897 ( 10.552 -7.422 0.000) 12.901 10.197 ( 2.127 -6.634 0.000) 6.967 10.459 ( 2.877 4.747 0.000) 5.551 10.630 ( 0.494 1.387 0.000) 1.472 10.890 ( 0.258 1.081 0.000) 1.111 11.065 ( -5.084 -0.640 0.000) 5.124 11.630 ( 0.658 1.220 0.000) 1.386 11.672 ( -0.731 0.697 0.000) 1.010 11.853 ( 1.385 3.291 0.000) 3.570 12.070 ( -1.420 -4.507 0.000) 4.726 12.277 ( 1.184 1.452 0.000) 1.873 12.292 ( -0.765 2.923 0.000) 3.022 12.366 ( 1.302 0.469 0.000) 1.384 12.492 ( -3.788 -0.442 0.000) 3.814 13.422 ( 1.480 6.030 0.000) 6.209 13.461 ( 0.249 7.308 0.000) 7.312 13.497 ( 0.561 5.067 0.000) 5.098 13.755 ( -9.108 3.801 0.000) 9.870 ======================= Grid point 17 (12/48) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 5.205 6.813 0.000) 8.574 1.208 ( 5.683 4.373 0.000) 7.170 1.238 ( 0.835 3.604 0.000) 3.699 1.276 ( 3.229 6.158 0.000) 6.953 1.338 ( -0.588 5.834 0.000) 5.863 1.400 ( -3.036 0.847 0.000) 3.152 1.586 ( 2.528 2.239 0.000) 3.377 1.637 ( -0.255 0.674 0.000) 0.721 1.673 ( 1.748 1.150 0.000) 2.092 1.800 ( -6.528 1.385 0.000) 6.674 1.963 ( 4.933 -3.199 0.000) 5.879 2.037 ( -3.588 -2.951 0.000) 4.646 2.786 ( 0.834 2.934 0.000) 3.050 2.839 ( -4.562 3.572 0.000) 5.794 3.057 ( 8.080 0.172 0.000) 8.082 3.185 ( -4.349 1.306 0.000) 4.540 3.359 ( 6.097 3.265 0.000) 6.916 3.415 ( 7.165 -2.560 0.000) 7.609 3.461 ( 4.410 3.044 0.000) 5.359 3.485 ( -2.239 0.641 0.000) 2.329 3.595 ( -7.957 -3.043 0.000) 8.519 3.610 ( -6.384 0.262 0.000) 6.390 4.211 ( 0.290 -3.289 0.000) 3.302 4.257 ( -4.362 -3.517 0.000) 5.603 4.485 ( 5.102 6.000 0.000) 7.876 4.562 ( -1.603 6.048 0.000) 6.257 4.745 ( 4.602 3.646 0.000) 5.871 4.808 ( 1.258 -1.988 0.000) 2.353 4.960 ( 7.599 3.423 0.000) 8.334 5.114 ( -6.561 -2.307 0.000) 6.955 5.423 ( 13.213 -3.626 0.000) 13.701 5.493 ( 3.166 1.327 0.000) 3.433 5.566 ( -5.286 1.023 0.000) 5.384 5.608 ( -4.410 -1.162 0.000) 4.561 5.697 ( 3.398 3.285 0.000) 4.726 5.794 ( -5.635 -0.689 0.000) 5.677 5.956 ( 0.350 -3.891 0.000) 3.906 5.979 ( -1.758 -3.100 0.000) 3.564 6.165 ( 3.963 2.970 0.000) 4.952 6.286 ( -7.695 1.511 0.000) 7.842 6.885 ( 9.261 1.199 0.000) 9.339 7.029 ( -3.223 -3.029 0.000) 4.423 7.067 ( 0.568 0.441 0.000) 0.720 7.117 ( -3.249 -2.242 0.000) 3.947 7.365 ( 2.671 -2.714 0.000) 3.808 7.426 ( -2.764 -2.004 0.000) 3.414 7.762 ( -0.691 1.682 0.000) 1.819 7.791 ( -2.207 0.175 0.000) 2.213 7.903 ( 0.297 3.220 0.000) 3.234 7.939 ( -2.189 0.910 0.000) 2.371 8.109 ( 5.336 -3.380 0.000) 6.317 8.207 ( -4.322 -3.377 0.000) 5.485 8.229 ( 2.258 -3.118 0.000) 3.849 8.264 ( -0.877 -3.675 0.000) 3.778 8.559 ( 1.623 1.659 0.000) 2.321 8.616 ( -4.464 2.935 0.000) 5.343 8.669 ( -0.189 1.449 0.000) 1.462 8.729 ( -5.506 -0.166 0.000) 5.509 8.825 ( 3.882 -2.432 0.000) 4.581 8.899 ( -2.349 -2.616 0.000) 3.516 9.117 ( 4.075 0.394 0.000) 4.094 9.210 ( -3.738 0.835 0.000) 3.830 9.325 ( 1.054 -6.629 0.000) 6.712 9.372 ( -3.288 -7.651 0.000) 8.328 9.602 ( 3.421 -2.818 0.000) 4.432 9.653 ( -2.052 -2.690 0.000) 3.383 10.075 ( 7.534 -9.135 0.000) 11.841 10.180 ( -3.408 -7.643 0.000) 8.369 10.546 ( 5.402 4.286 0.000) 6.896 10.625 ( -2.008 2.423 0.000) 3.147 10.897 ( 1.484 -0.384 0.000) 1.532 10.963 ( -4.989 -0.769 0.000) 5.048 11.632 ( 0.203 1.298 0.000) 1.313 11.648 ( -1.444 0.665 0.000) 1.589 11.924 ( 5.024 1.734 0.000) 5.315 12.015 ( -4.058 -1.764 0.000) 4.425 12.291 ( 0.616 3.952 0.000) 4.000 12.297 ( 0.375 2.693 0.000) 2.719 12.389 ( 1.219 -0.045 0.000) 1.219 12.425 ( -2.833 0.205 0.000) 2.840 13.449 ( 1.149 6.614 0.000) 6.713 13.463 ( -0.243 7.440 0.000) 7.444 13.526 ( 2.810 4.499 0.000) 5.305 13.610 ( -5.961 4.870 0.000) 7.698 ======================= Grid point 21 (13/48) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 0.000 10.889 0.000) 10.889 0.967 ( 0.000 16.072 0.000) 16.072 1.147 ( 0.000 -7.179 0.000) 7.179 1.263 ( 0.000 -10.634 0.000) 10.634 1.341 ( 0.000 0.389 0.000) 0.389 1.344 ( 0.000 -0.610 0.000) 0.610 1.634 ( 0.000 4.159 0.000) 4.159 1.668 ( 0.000 0.586 0.000) 0.586 1.698 ( 0.000 4.139 0.000) 4.139 1.786 ( 0.000 -3.960 0.000) 3.960 2.018 ( 0.000 4.358 0.000) 4.358 2.123 ( 0.000 -5.326 0.000) 5.326 2.663 ( 0.000 1.262 0.000) 1.262 2.673 ( 0.000 0.165 0.000) 0.165 3.051 ( 0.000 3.319 0.000) 3.319 3.134 ( 0.000 7.192 0.000) 7.192 3.149 ( 0.000 -3.746 0.000) 3.746 3.250 ( 0.000 -4.625 0.000) 4.625 3.637 ( 0.000 8.834 0.000) 8.834 3.707 ( 0.000 2.852 0.000) 2.852 3.905 ( 0.000 -2.882 0.000) 2.882 3.921 ( 0.000 -1.667 0.000) 1.667 3.982 ( 0.000 10.364 0.000) 10.364 4.219 ( 0.000 -6.748 0.000) 6.748 4.320 ( 0.000 0.435 0.000) 0.435 4.341 ( 0.000 -6.763 0.000) 6.763 4.669 ( 0.000 1.074 0.000) 1.074 4.717 ( 0.000 7.338 0.000) 7.338 4.816 ( 0.000 -10.126 0.000) 10.126 4.830 ( 0.000 -2.365 0.000) 2.365 5.186 ( 0.000 15.756 0.000) 15.756 5.477 ( 0.000 -10.405 0.000) 10.405 5.612 ( 0.000 2.368 0.000) 2.368 5.673 ( 0.000 -3.673 0.000) 3.673 5.765 ( 0.000 1.505 0.000) 1.505 5.830 ( 0.000 -4.425 0.000) 4.425 5.990 ( 0.000 2.593 0.000) 2.593 6.021 ( 0.000 -1.263 0.000) 1.263 6.304 ( 0.000 8.681 0.000) 8.681 6.468 ( 0.000 -6.229 0.000) 6.229 6.628 ( 0.000 4.904 0.000) 4.904 6.743 ( 0.000 -6.322 0.000) 6.322 7.166 ( 0.000 2.078 0.000) 2.078 7.185 ( 0.000 -0.104 0.000) 0.104 7.341 ( 0.000 -4.094 0.000) 4.094 7.342 ( 0.000 -4.618 0.000) 4.618 7.819 ( 0.000 4.296 0.000) 4.296 7.885 ( 0.000 0.248 0.000) 0.248 7.928 ( 0.000 2.037 0.000) 2.037 7.994 ( 0.000 0.979 0.000) 0.979 8.107 ( 0.000 -3.563 0.000) 3.563 8.138 ( 0.000 -2.763 0.000) 2.763 8.281 ( 0.000 -0.885 0.000) 0.885 8.312 ( 0.000 -3.992 0.000) 3.992 8.580 ( 0.000 4.974 0.000) 4.974 8.685 ( 0.000 -1.353 0.000) 1.353 8.793 ( 0.000 -3.490 0.000) 3.490 8.808 ( 0.000 -2.617 0.000) 2.617 8.940 ( 0.000 2.483 0.000) 2.483 9.012 ( 0.000 -3.978 0.000) 3.978 9.154 ( 0.000 2.463 0.000) 2.463 9.164 ( 0.000 4.299 0.000) 4.299 9.242 ( 0.000 -2.724 0.000) 2.724 9.282 ( 0.000 -3.606 0.000) 3.606 9.495 ( 0.000 7.132 0.000) 7.132 9.602 ( 0.000 -1.646 0.000) 1.646 9.844 ( 0.000 -0.512 0.000) 0.512 9.901 ( 0.000 -4.805 0.000) 4.805 10.494 ( 0.000 3.216 0.000) 3.216 10.571 ( 0.000 -3.990 0.000) 3.990 11.011 ( 0.000 7.440 0.000) 7.440 11.132 ( 0.000 -3.857 0.000) 3.857 11.647 ( 0.000 3.548 0.000) 3.548 11.701 ( 0.000 -1.097 0.000) 1.097 11.898 ( 0.000 0.635 0.000) 0.635 11.938 ( 0.000 -3.392 0.000) 3.392 12.269 ( 0.000 -0.075 0.000) 0.075 12.280 ( 0.000 -1.000 0.000) 1.000 12.424 ( 0.000 4.265 0.000) 4.265 12.515 ( 0.000 -4.139 0.000) 4.139 13.487 ( 0.000 3.206 0.000) 3.206 13.512 ( 0.000 0.889 0.000) 0.889 13.710 ( 0.000 10.449 0.000) 10.449 13.910 ( 0.000 -8.235 0.000) 8.235 ======================= Grid point 22 (14/48) ======================= q-point: ( 0.14 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 3.607 10.420 0.000) 11.026 1.018 ( 5.151 12.308 0.000) 13.343 1.160 ( 1.464 -6.426 0.000) 6.591 1.275 ( 1.357 -8.845 0.000) 8.948 1.359 ( 2.501 1.116 0.000) 2.739 1.391 ( 3.357 -0.928 0.000) 3.483 1.636 ( 0.270 4.772 0.000) 4.780 1.685 ( 0.082 1.749 0.000) 1.751 1.689 ( 0.476 1.657 0.000) 1.724 1.772 ( -1.212 -3.727 0.000) 3.919 1.989 ( -2.541 4.769 0.000) 5.404 2.102 ( -2.215 -5.499 0.000) 5.929 2.745 ( 7.806 2.892 0.000) 8.324 2.776 ( 8.960 -0.130 0.000) 8.960 2.998 ( -3.410 3.515 0.000) 4.897 3.114 ( -1.651 -5.412 0.000) 5.659 3.195 ( 3.833 4.936 0.000) 6.250 3.287 ( 3.287 -2.164 0.000) 3.936 3.570 ( -6.987 9.581 0.000) 11.858 3.685 ( -2.626 1.490 0.000) 3.020 3.800 ( -4.827 0.014 0.000) 4.827 3.833 ( -6.932 -3.491 0.000) 7.762 4.155 ( 8.150 2.304 0.000) 8.469 4.287 ( 6.840 -2.556 0.000) 7.302 4.298 ( -3.385 -3.934 0.000) 5.190 4.350 ( 3.930 -0.258 0.000) 3.938 4.661 ( 1.549 5.416 0.000) 5.633 4.821 ( 2.845 -5.339 0.000) 6.050 4.836 ( 8.695 3.124 0.000) 9.239 4.943 ( 8.435 -4.887 0.000) 9.748 5.141 ( -3.554 13.891 0.000) 14.339 5.409 ( -5.539 -10.675 0.000) 12.027 5.645 ( 2.804 3.583 0.000) 4.550 5.710 ( 1.024 -0.459 0.000) 1.122 5.753 ( 0.452 -2.144 0.000) 2.191 5.794 ( -3.333 -4.834 0.000) 5.872 5.938 ( -3.555 3.201 0.000) 4.784 5.995 ( -2.480 -1.881 0.000) 3.113 6.317 ( 0.150 8.345 0.000) 8.346 6.478 ( -0.707 -6.372 0.000) 6.411 6.667 ( 4.756 6.450 0.000) 8.014 6.800 ( 5.090 -6.282 0.000) 8.085 7.168 ( -0.107 2.172 0.000) 2.174 7.177 ( -1.113 -0.163 0.000) 1.125 7.313 ( -2.044 -2.905 0.000) 3.552 7.348 ( 0.423 -5.427 0.000) 5.444 7.793 ( -1.980 3.071 0.000) 3.654 7.853 ( -2.978 -2.054 0.000) 3.618 7.942 ( 0.664 2.702 0.000) 2.782 7.987 ( -0.135 1.294 0.000) 1.301 8.094 ( -0.556 -1.009 0.000) 1.152 8.148 ( 0.347 -2.844 0.000) 2.865 8.228 ( -4.050 0.181 0.000) 4.054 8.293 ( -2.403 -4.585 0.000) 5.176 8.578 ( -0.134 3.827 0.000) 3.829 8.682 ( -0.823 -5.254 0.000) 5.318 8.803 ( 3.409 2.580 0.000) 4.275 8.863 ( 1.932 -1.522 0.000) 2.460 8.919 ( -2.212 0.599 0.000) 2.292 8.971 ( -5.118 -1.861 0.000) 5.446 9.083 ( -3.273 4.328 0.000) 5.426 9.152 ( -1.704 -0.218 0.000) 1.718 9.283 ( 3.017 -4.291 0.000) 5.246 9.297 ( 1.496 -3.290 0.000) 3.614 9.463 ( -2.419 6.346 0.000) 6.792 9.602 ( -1.967 -6.437 0.000) 6.731 9.842 ( 2.431 5.174 0.000) 5.717 9.975 ( 5.009 -6.877 0.000) 8.508 10.508 ( 1.558 3.767 0.000) 4.076 10.586 ( 1.485 -3.376 0.000) 3.688 10.997 ( -1.544 6.428 0.000) 6.611 11.105 ( -2.791 -3.550 0.000) 4.516 11.652 ( 0.402 2.584 0.000) 2.615 11.692 ( -0.824 -0.916 0.000) 1.233 11.898 ( 0.412 2.142 0.000) 2.181 11.962 ( 1.827 -3.950 0.000) 4.352 12.274 ( 0.774 0.529 0.000) 0.938 12.293 ( 1.131 -1.143 0.000) 1.608 12.415 ( -0.754 3.966 0.000) 4.037 12.499 ( -1.601 -3.677 0.000) 4.010 13.498 ( 1.067 3.243 0.000) 3.414 13.521 ( 0.946 1.037 0.000) 1.403 13.689 ( -1.958 9.508 0.000) 9.707 13.862 ( -4.528 -6.481 0.000) 7.906 ======================= Grid point 23 (15/48) ======================= q-point: ( 0.29 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 7.744 5.099 0.000) 9.272 1.154 ( 8.405 7.634 0.000) 11.354 1.207 ( 3.359 -3.206 0.000) 4.643 1.314 ( 2.510 -3.144 0.000) 4.023 1.415 ( 2.558 1.093 0.000) 2.781 1.443 ( 1.497 0.030 0.000) 1.497 1.643 ( -0.161 3.807 0.000) 3.810 1.670 ( 0.471 5.009 0.000) 5.031 1.696 ( -1.664 -1.989 0.000) 2.593 1.780 ( 3.175 -4.307 0.000) 5.351 1.938 ( -2.721 4.515 0.000) 5.271 2.041 ( -3.960 -4.765 0.000) 6.196 2.854 ( 1.103 3.850 0.000) 4.005 2.916 ( 1.150 -1.914 0.000) 2.233 2.996 ( 6.009 5.991 0.000) 8.486 3.121 ( 3.627 -7.515 0.000) 8.344 3.304 ( 6.875 4.374 0.000) 8.148 3.352 ( 3.864 -0.203 0.000) 3.869 3.409 ( -7.718 7.530 0.000) 10.783 3.591 ( -7.246 -7.951 0.000) 10.757 3.692 ( -5.014 3.156 0.000) 5.925 3.757 ( -1.912 0.213 0.000) 1.924 4.168 ( -3.269 -0.967 0.000) 3.409 4.222 ( -4.000 -5.352 0.000) 6.681 4.462 ( 9.039 3.485 0.000) 9.688 4.529 ( 11.774 -0.300 0.000) 11.778 4.718 ( 3.893 6.484 0.000) 7.563 4.862 ( 0.454 -5.043 0.000) 5.063 4.982 ( 0.509 9.760 0.000) 9.774 5.062 ( 6.520 0.972 0.000) 6.592 5.176 ( 8.002 1.047 0.000) 8.070 5.329 ( -0.462 -10.817 0.000) 10.827 5.657 ( -2.487 1.665 0.000) 2.993 5.689 ( -2.434 1.803 0.000) 3.029 5.746 ( 0.777 -0.813 0.000) 1.124 5.807 ( 3.074 -3.574 0.000) 4.714 5.885 ( -1.926 2.269 0.000) 2.976 5.947 ( -2.475 -2.985 0.000) 3.878 6.283 ( -3.413 7.029 0.000) 7.814 6.410 ( -5.926 -4.116 0.000) 7.215 6.792 ( 7.169 5.078 0.000) 8.785 6.903 ( 4.809 -4.954 0.000) 6.904 7.128 ( -3.458 -0.225 0.000) 3.465 7.149 ( -2.521 0.158 0.000) 2.526 7.295 ( 0.998 0.373 0.000) 1.065 7.368 ( 1.499 -4.860 0.000) 5.086 7.763 ( -0.833 0.746 0.000) 1.118 7.800 ( -2.035 -2.075 0.000) 2.907 7.954 ( 1.322 2.769 0.000) 3.068 7.999 ( 1.173 -0.082 0.000) 1.175 8.092 ( -0.170 1.331 0.000) 1.342 8.136 ( -2.068 1.874 0.000) 2.791 8.164 ( -1.291 -3.841 0.000) 4.052 8.234 ( -3.435 -4.326 0.000) 5.524 8.584 ( 0.941 3.194 0.000) 3.330 8.678 ( 0.782 -5.510 0.000) 5.566 8.803 ( -4.971 3.570 0.000) 6.120 8.839 ( -5.959 0.706 0.000) 6.001 8.857 ( -6.492 2.521 0.000) 6.964 8.882 ( 0.677 -0.061 0.000) 0.680 9.063 ( 1.404 1.390 0.000) 1.975 9.141 ( 1.110 -4.083 0.000) 4.231 9.286 ( -3.127 -3.613 0.000) 4.778 9.306 ( -1.589 -2.877 0.000) 3.287 9.477 ( 4.283 1.145 0.000) 4.434 9.560 ( -0.502 -6.473 0.000) 6.493 9.914 ( 4.024 5.164 0.000) 6.546 10.048 ( 1.994 -7.128 0.000) 7.402 10.557 ( 3.518 4.274 0.000) 5.536 10.626 ( 2.578 -1.997 0.000) 3.261 10.951 ( -3.034 4.117 0.000) 5.114 11.030 ( -4.860 -2.849 0.000) 5.634 11.656 ( -0.115 1.125 0.000) 1.131 11.673 ( -0.999 -0.475 0.000) 1.107 11.919 ( 1.700 3.125 0.000) 3.558 11.988 ( 0.583 -3.473 0.000) 3.522 12.302 ( 1.998 1.066 0.000) 2.264 12.320 ( 1.734 -0.388 0.000) 1.777 12.399 ( -0.840 2.875 0.000) 2.995 12.460 ( -2.283 -2.475 0.000) 3.368 13.526 ( 1.824 3.312 0.000) 3.781 13.547 ( 1.739 1.365 0.000) 2.210 13.645 ( -2.427 7.290 0.000) 7.683 13.759 ( -5.628 -3.073 0.000) 6.412 ======================= Grid point 24 (16/48) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 4.815 1.399 0.000) 5.014 1.259 ( 1.787 -0.689 0.000) 1.916 1.318 ( 7.304 4.277 0.000) 8.464 1.367 ( 2.924 0.695 0.000) 3.006 1.427 ( -1.902 1.788 0.000) 2.611 1.433 ( -2.387 1.510 0.000) 2.824 1.630 ( -0.268 1.398 0.000) 1.423 1.648 ( -2.091 -0.171 0.000) 2.098 1.739 ( 5.882 5.786 0.000) 8.251 1.851 ( -1.589 0.705 0.000) 1.739 1.881 ( 1.258 -1.801 0.000) 2.197 1.961 ( -4.171 -4.269 0.000) 5.968 2.846 ( -0.255 2.497 0.000) 2.510 2.874 ( -2.996 0.159 0.000) 3.001 3.111 ( 4.179 2.971 0.000) 5.127 3.163 ( -1.137 -2.648 0.000) 2.882 3.334 ( 2.128 0.697 0.000) 2.239 3.407 ( 1.461 -0.868 0.000) 1.700 3.448 ( -2.499 -3.955 0.000) 4.678 3.464 ( 1.509 -1.564 0.000) 2.173 3.646 ( 1.223 7.851 0.000) 7.946 3.714 ( -3.357 2.719 0.000) 4.320 4.122 ( -0.587 -3.427 0.000) 3.476 4.151 ( -3.066 -5.042 0.000) 5.901 4.608 ( 6.105 5.432 0.000) 8.172 4.676 ( 1.184 -0.215 0.000) 1.203 4.794 ( 3.364 3.760 0.000) 5.045 4.833 ( -1.463 3.527 0.000) 3.819 4.996 ( 2.915 1.099 0.000) 3.115 5.077 ( -4.069 -2.680 0.000) 4.872 5.358 ( 8.843 -1.173 0.000) 8.921 5.406 ( 4.143 -5.526 0.000) 6.906 5.617 ( -1.220 1.752 0.000) 2.135 5.630 ( -2.607 1.252 0.000) 2.892 5.772 ( 1.302 3.449 0.000) 3.686 5.828 ( -3.663 2.646 0.000) 4.519 5.868 ( 2.504 -3.447 0.000) 4.260 5.910 ( -1.292 -3.226 0.000) 3.475 6.229 ( -0.675 3.155 0.000) 3.227 6.286 ( -5.927 -1.694 0.000) 6.164 6.911 ( 4.850 1.593 0.000) 5.105 6.960 ( 0.495 -2.993 0.000) 3.034 7.070 ( -1.484 0.285 0.000) 1.511 7.091 ( -2.821 -1.119 0.000) 3.035 7.345 ( 3.426 1.185 0.000) 3.625 7.386 ( -0.284 -1.986 0.000) 2.006 7.761 ( 0.522 -0.184 0.000) 0.553 7.776 ( -0.833 -1.243 0.000) 1.497 7.986 ( 1.823 4.308 0.000) 4.678 8.028 ( -1.006 3.456 0.000) 3.600 8.065 ( 1.693 0.740 0.000) 1.848 8.130 ( -1.266 -2.527 0.000) 2.827 8.149 ( 0.030 -3.927 0.000) 3.927 8.175 ( -1.936 -4.421 0.000) 4.826 8.617 ( 2.601 3.555 0.000) 4.405 8.680 ( -2.335 -0.944 0.000) 2.519 8.714 ( -4.229 3.907 0.000) 5.758 8.728 ( -4.467 1.297 0.000) 4.651 8.766 ( 1.340 -2.000 0.000) 2.407 8.837 ( -4.449 -4.030 0.000) 6.003 9.122 ( 4.026 1.072 0.000) 4.167 9.184 ( 1.362 -5.286 0.000) 5.459 9.211 ( -2.277 0.300 0.000) 2.297 9.258 ( -3.141 -3.823 0.000) 4.948 9.555 ( 2.890 -1.081 0.000) 3.085 9.576 ( 0.699 -3.214 0.000) 3.289 9.987 ( 3.647 0.254 0.000) 3.656 10.046 ( -2.030 -4.826 0.000) 5.235 10.633 ( 3.849 3.437 0.000) 5.160 10.668 ( 0.854 0.535 0.000) 1.008 10.900 ( -1.238 0.978 0.000) 1.578 10.935 ( -4.348 -1.838 0.000) 4.720 11.652 ( -0.088 0.621 0.000) 0.627 11.657 ( -0.613 0.134 0.000) 0.627 11.955 ( 1.787 1.293 0.000) 2.206 11.983 ( -1.006 -1.414 0.000) 1.735 12.342 ( 1.991 1.607 0.000) 2.559 12.357 ( 1.553 1.371 0.000) 2.071 12.384 ( -0.378 0.513 0.000) 0.637 12.415 ( -2.415 -1.195 0.000) 2.694 13.563 ( 1.959 3.698 0.000) 4.185 13.591 ( 2.903 1.250 0.000) 3.161 13.601 ( -2.084 5.028 0.000) 5.442 13.661 ( -4.454 -0.276 0.000) 4.463 ======================= Grid point 49 (17/48) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.332 ( 0.000 0.000 16.723) 16.723 0.460 ( 0.000 0.000 22.742) 22.742 0.682 ( 0.000 0.000 31.905) 31.905 1.197 ( 0.000 0.000 0.001) 0.001 1.209 ( 0.000 0.000 0.551) 0.551 1.235 ( 0.000 0.000 -10.980) 10.980 1.493 ( 0.000 0.000 -1.875) 1.875 1.527 ( 0.000 0.000 -8.352) 8.352 1.622 ( 0.000 0.000 3.274) 3.274 1.772 ( 0.000 0.000 -9.605) 9.605 2.138 ( 0.000 0.000 6.072) 6.072 2.326 ( 0.000 0.000 -1.226) 1.226 2.788 ( 0.000 0.000 1.333) 1.333 2.821 ( 0.000 0.000 -0.427) 0.427 2.865 ( 0.000 0.000 -0.445) 0.445 2.869 ( 0.000 0.000 4.793) 4.793 3.100 ( 0.000 0.000 0.442) 0.442 3.253 ( 0.000 0.000 -1.530) 1.530 3.442 ( 0.000 0.000 10.109) 10.109 3.527 ( 0.000 0.000 -1.878) 1.878 3.823 ( 0.000 0.000 3.825) 3.825 3.925 ( 0.000 0.000 12.622) 12.622 4.048 ( 0.000 0.000 0.989) 0.989 4.305 ( 0.000 0.000 -1.002) 1.002 4.330 ( 0.000 0.000 -9.894) 9.894 4.447 ( 0.000 0.000 -9.293) 9.293 4.716 ( 0.000 0.000 -0.387) 0.387 4.806 ( 0.000 0.000 -2.447) 2.447 4.856 ( 0.000 0.000 -8.626) 8.626 4.860 ( 0.000 0.000 -14.055) 14.055 5.262 ( 0.000 0.000 3.543) 3.543 5.542 ( 0.000 0.000 -3.431) 3.431 5.642 ( 0.000 0.000 7.930) 7.930 5.652 ( 0.000 0.000 5.905) 5.905 5.664 ( 0.000 0.000 6.851) 6.851 5.969 ( 0.000 0.000 -2.366) 2.366 6.058 ( 0.000 0.000 5.538) 5.538 6.139 ( 0.000 0.000 -2.814) 2.814 6.178 ( 0.000 0.000 -3.656) 3.656 6.366 ( 0.000 0.000 -0.706) 0.706 6.745 ( 0.000 0.000 1.548) 1.548 6.908 ( 0.000 0.000 -2.000) 2.000 7.078 ( 0.000 0.000 -0.049) 0.049 7.266 ( 0.000 0.000 -1.897) 1.897 7.461 ( 0.000 0.000 5.775) 5.775 7.574 ( 0.000 0.000 2.530) 2.530 7.793 ( 0.000 0.000 -3.225) 3.225 7.886 ( 0.000 0.000 -4.339) 4.339 7.994 ( 0.000 0.000 3.224) 3.224 8.130 ( 0.000 0.000 -0.200) 0.200 8.260 ( 0.000 0.000 4.182) 4.182 8.351 ( 0.000 0.000 0.100) 0.100 8.434 ( 0.000 0.000 -4.561) 4.561 8.447 ( 0.000 0.000 -2.355) 2.355 8.587 ( 0.000 0.000 -0.898) 0.898 8.595 ( 0.000 0.000 1.580) 1.580 8.694 ( 0.000 0.000 6.399) 6.399 8.870 ( 0.000 0.000 -0.202) 0.202 8.913 ( 0.000 0.000 3.543) 3.543 8.950 ( 0.000 0.000 -2.735) 2.735 9.264 ( 0.000 0.000 -5.020) 5.020 9.285 ( 0.000 0.000 1.286) 1.286 9.303 ( 0.000 0.000 0.464) 0.464 9.354 ( 0.000 0.000 -1.311) 1.311 9.541 ( 0.000 0.000 1.980) 1.980 9.937 ( 0.000 0.000 -6.628) 6.628 9.970 ( 0.000 0.000 2.497) 2.497 10.123 ( 0.000 0.000 -1.347) 1.347 10.587 ( 0.000 0.000 8.849) 8.849 10.639 ( 0.000 0.000 0.791) 0.791 10.707 ( 0.000 0.000 -0.853) 0.853 11.090 ( 0.000 0.000 -4.372) 4.372 11.538 ( 0.000 0.000 0.821) 0.821 11.605 ( 0.000 0.000 -0.764) 0.764 12.132 ( 0.000 0.000 1.613) 1.613 12.183 ( 0.000 0.000 2.864) 2.864 12.259 ( 0.000 0.000 0.702) 0.702 12.287 ( 0.000 0.000 -0.457) 0.457 12.294 ( 0.000 0.000 -2.215) 2.215 12.485 ( 0.000 0.000 -3.571) 3.571 13.286 ( 0.000 0.000 2.174) 2.174 13.339 ( 0.000 0.000 0.187) 0.187 13.358 ( 0.000 0.000 -0.263) 0.263 13.467 ( 0.000 0.000 -2.069) 2.069 ======================= Grid point 50 (18/48) ======================= q-point: ( 0.14 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( 5.548 0.000 12.803) 13.954 0.404 ( 6.279 0.000 13.907) 15.259 0.965 ( 16.480 0.000 20.774) 26.517 1.135 ( -2.769 0.000 -0.550) 2.823 1.214 ( 0.776 0.000 -0.211) 0.804 1.220 ( -1.670 0.000 -10.349) 10.482 1.486 ( -0.652 0.000 -1.384) 1.530 1.554 ( 2.203 0.000 -5.806) 6.210 1.657 ( 4.642 0.000 1.899) 5.015 1.746 ( -2.768 0.000 -9.404) 9.803 2.112 ( -2.743 0.000 5.961) 6.562 2.286 ( -3.733 0.000 -0.954) 3.853 2.712 ( -2.046 0.000 6.217) 6.545 2.835 ( 0.940 0.000 -0.308) 0.989 2.884 ( -0.453 0.000 -0.835) 0.950 2.907 ( 3.771 0.000 2.585) 4.572 3.185 ( 6.176 0.000 -2.036) 6.503 3.368 ( 8.995 0.000 -4.041) 9.861 3.405 ( -2.173 0.000 7.358) 7.673 3.556 ( 0.748 0.000 1.209) 1.422 3.771 ( -4.230 0.000 2.628) 4.980 3.896 ( -2.076 0.000 9.432) 9.658 4.085 ( 2.170 0.000 3.462) 4.086 4.257 ( -0.459 0.000 -3.618) 3.647 4.282 ( -4.883 0.000 -9.554) 10.730 4.563 ( 7.797 0.000 -2.940) 8.333 4.671 ( -2.776 0.000 -2.044) 3.447 4.831 ( 2.863 0.000 -5.827) 6.492 4.861 ( -1.571 0.000 -7.048) 7.221 4.923 ( 7.561 0.000 -5.190) 9.171 5.223 ( -3.088 0.000 3.054) 4.343 5.459 ( -9.860 0.000 14.313) 17.380 5.563 ( 0.844 0.000 -2.293) 2.443 5.624 ( -1.278 0.000 7.490) 7.598 5.682 ( 2.408 0.000 1.616) 2.900 5.966 ( -0.424 0.000 -2.256) 2.296 6.035 ( -2.423 0.000 4.984) 5.542 6.109 ( -2.777 0.000 -2.998) 4.087 6.222 ( 2.554 0.000 -4.425) 5.109 6.315 ( -5.049 0.000 -0.602) 5.084 6.675 ( -0.614 0.000 6.454) 6.484 7.044 ( -1.477 0.000 3.089) 3.424 7.073 ( 6.883 0.000 -11.383) 13.302 7.316 ( 3.147 0.000 -0.785) 3.244 7.447 ( -0.578 0.000 5.533) 5.564 7.591 ( 0.582 0.000 0.549) 0.800 7.785 ( -1.249 0.000 -3.393) 3.616 7.879 ( -1.859 0.000 -4.183) 4.577 7.995 ( 0.686 0.000 4.087) 4.144 8.088 ( -3.564 0.000 0.900) 3.676 8.212 ( -5.212 0.000 5.199) 7.362 8.309 ( -6.593 0.000 9.413) 11.493 8.336 ( -0.880 0.000 -1.321) 1.587 8.429 ( -7.486 0.000 -2.989) 8.061 8.480 ( 4.085 0.000 -4.456) 6.045 8.596 ( -0.543 0.000 -1.230) 1.345 8.681 ( -1.368 0.000 5.092) 5.272 8.835 ( -2.075 0.000 3.889) 4.408 8.894 ( -1.566 0.000 3.774) 4.086 8.997 ( 3.270 0.000 -1.408) 3.560 9.110 ( -8.822 0.000 -1.443) 8.939 9.352 ( 3.987 0.000 -0.318) 4.000 9.413 ( 3.151 0.000 -2.137) 3.807 9.452 ( 4.280 0.000 -1.127) 4.426 9.601 ( 4.891 0.000 -0.518) 4.918 9.811 ( -5.264 0.000 5.926) 7.926 9.993 ( 5.517 0.000 -7.532) 9.337 10.229 ( 1.098 0.000 -7.351) 7.433 10.584 ( -0.111 0.000 9.470) 9.471 10.616 ( 2.707 0.000 4.524) 5.273 10.925 ( 9.552 0.000 -12.444) 15.687 11.084 ( -0.908 0.000 -4.138) 4.236 11.552 ( 1.962 0.000 0.377) 1.998 11.603 ( -0.219 0.000 -0.738) 0.770 11.934 ( -14.378 0.000 14.161) 20.181 12.139 ( 0.745 0.000 1.784) 1.933 12.243 ( -1.114 0.000 0.557) 1.245 12.310 ( 1.432 0.000 -2.204) 2.628 12.313 ( 0.593 0.000 -0.960) 1.129 12.489 ( -4.284 0.000 -8.234) 9.282 13.283 ( -0.296 0.000 2.003) 2.025 13.288 ( -2.198 0.000 2.242) 3.139 13.370 ( 0.057 0.000 -1.115) 1.116 13.455 ( -1.190 0.000 -2.015) 2.340 ======================= Grid point 51 (19/48) ======================= q-point: ( 0.29 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 8.372 0.000 6.269) 10.460 0.664 ( 15.415 0.000 -6.885) 16.882 1.041 ( -1.354 0.000 2.344) 2.707 1.152 ( 0.056 0.000 -4.207) 4.207 1.172 ( -3.013 0.000 -8.968) 9.461 1.354 ( 10.483 0.000 6.483) 12.326 1.467 ( -1.640 0.000 -0.725) 1.793 1.604 ( 4.428 0.000 3.977) 5.952 1.663 ( -5.856 0.000 -9.061) 10.789 1.809 ( 9.908 0.000 -2.109) 10.130 2.035 ( -5.268 0.000 6.119) 8.074 2.201 ( -4.834 0.000 -0.536) 4.864 2.744 ( 3.064 0.000 3.222) 4.446 2.826 ( -2.389 0.000 0.175) 2.395 2.840 ( -1.300 0.000 2.084) 2.456 3.004 ( 5.939 0.000 -1.549) 6.137 3.311 ( 6.076 0.000 -2.207) 6.464 3.367 ( -3.031 0.000 4.373) 5.320 3.498 ( 2.084 0.000 -6.251) 6.589 3.534 ( -1.154 0.000 4.540) 4.685 3.706 ( -0.399 0.000 3.457) 3.480 3.855 ( -3.635 0.000 1.277) 3.853 4.110 ( 0.974 0.000 4.741) 4.840 4.189 ( -2.594 0.000 -8.210) 8.610 4.322 ( 5.627 0.000 -2.883) 6.323 4.642 ( -1.238 0.000 -0.344) 1.285 4.688 ( 5.107 0.000 3.374) 6.121 4.772 ( -6.437 0.000 3.486) 7.320 4.896 ( 3.313 0.000 -7.146) 7.876 5.146 ( 14.959 0.000 -4.723) 15.687 5.170 ( -2.852 0.000 1.680) 3.310 5.378 ( 1.703 0.000 10.909) 11.041 5.555 ( -0.999 0.000 -3.422) 3.565 5.639 ( 2.603 0.000 4.915) 5.562 5.754 ( 4.125 0.000 -4.429) 6.052 5.917 ( -5.787 0.000 2.993) 6.515 5.996 ( -0.577 0.000 -1.709) 1.803 6.034 ( -4.771 0.000 -3.241) 5.768 6.181 ( -8.517 0.000 -0.347) 8.524 6.231 ( -1.992 0.000 -6.934) 7.214 6.734 ( 6.509 0.000 6.104) 8.923 7.056 ( 2.243 0.000 6.800) 7.161 7.147 ( 2.104 0.000 -7.352) 7.647 7.328 ( -2.745 0.000 1.296) 3.035 7.452 ( 0.777 0.000 4.595) 4.660 7.564 ( -3.253 0.000 -0.335) 3.270 7.732 ( -3.931 0.000 -1.011) 4.059 7.802 ( -5.364 0.000 -0.470) 5.385 7.990 ( -1.174 0.000 1.693) 2.060 8.080 ( 2.965 0.000 0.430) 2.996 8.135 ( -3.629 0.000 3.224) 4.854 8.219 ( -3.618 0.000 0.312) 3.631 8.323 ( -0.468 0.000 -1.006) 1.110 8.329 ( -2.636 0.000 1.400) 2.985 8.570 ( 4.247 0.000 -3.298) 5.377 8.586 ( -0.331 0.000 -1.854) 1.884 8.664 ( 1.192 0.000 2.303) 2.593 8.788 ( -2.565 0.000 6.249) 6.755 8.853 ( -2.802 0.000 0.812) 2.917 9.011 ( -0.608 0.000 4.397) 4.439 9.050 ( 1.465 0.000 -0.782) 1.661 9.320 ( -6.150 0.000 1.800) 6.408 9.486 ( 4.207 0.000 -3.596) 5.535 9.506 ( 1.611 0.000 0.022) 1.611 9.677 ( 2.632 0.000 -1.325) 2.947 9.740 ( -3.532 0.000 4.746) 5.916 10.119 ( 6.454 0.000 -10.435) 12.270 10.222 ( -0.343 0.000 -7.540) 7.548 10.598 ( 2.222 0.000 10.650) 10.879 10.697 ( 4.870 0.000 3.977) 6.288 10.989 ( -1.819 0.000 -7.043) 7.274 11.044 ( -3.421 0.000 -2.843) 4.448 11.595 ( -0.214 0.000 -0.354) 0.414 11.637 ( 6.802 0.000 -1.459) 6.957 11.725 ( -7.740 0.000 10.240) 12.836 12.159 ( 1.296 0.000 2.067) 2.439 12.207 ( -3.430 0.000 -0.229) 3.437 12.310 ( -3.978 0.000 -2.724) 4.821 12.339 ( 1.367 0.000 -2.082) 2.491 12.351 ( -4.828 0.000 -4.175) 6.383 13.265 ( -0.504 0.000 1.465) 1.550 13.276 ( -0.458 0.000 1.609) 1.673 13.369 ( 0.035 0.000 -1.379) 1.379 13.426 ( -1.728 0.000 -1.879) 2.553 ======================= Grid point 52 (20/48) ======================= q-point: ( 0.43 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 7.948 0.000 0.756) 7.984 0.801 ( -2.288 0.000 -5.268) 5.743 1.090 ( 3.034 0.000 -7.612) 8.194 1.121 ( -1.945 0.000 -8.346) 8.569 1.195 ( 8.660 0.000 -2.052) 8.900 1.391 ( -7.717 0.000 -2.047) 7.984 1.476 ( 3.515 0.000 -2.708) 4.437 1.546 ( -4.968 0.000 -6.855) 8.466 1.747 ( 9.150 0.000 9.608) 13.268 1.911 ( -7.584 0.000 7.447) 10.629 1.987 ( 7.843 0.000 -1.914) 8.073 2.107 ( -5.130 0.000 -0.751) 5.185 2.731 ( -0.972 0.000 1.987) 2.212 2.759 ( -3.499 0.000 1.409) 3.772 2.947 ( 9.010 0.000 0.870) 9.052 3.078 ( -1.439 0.000 -3.679) 3.951 3.296 ( -0.761 0.000 1.538) 1.717 3.354 ( -3.117 0.000 -3.539) 4.716 3.513 ( 3.637 0.000 0.840) 3.733 3.557 ( 1.497 0.000 5.662) 5.857 3.724 ( -0.397 0.000 -3.202) 3.227 3.746 ( -5.283 0.000 -5.907) 7.925 4.154 ( 3.851 0.000 4.209) 5.705 4.193 ( 0.747 0.000 -4.314) 4.378 4.418 ( 4.241 0.000 -1.483) 4.493 4.533 ( -8.322 0.000 3.258) 8.937 4.732 ( 1.491 0.000 6.863) 7.023 4.750 ( 0.793 0.000 6.396) 6.445 4.967 ( 5.033 0.000 -0.848) 5.104 5.085 ( -6.119 0.000 1.807) 6.381 5.425 ( 11.353 0.000 -3.550) 11.895 5.530 ( 13.229 0.000 2.387) 13.443 5.542 ( -1.299 0.000 -6.337) 6.469 5.701 ( 4.044 0.000 3.092) 5.090 5.739 ( -8.073 0.000 3.774) 8.911 5.828 ( -3.314 0.000 -2.968) 4.448 5.927 ( -6.002 0.000 -1.811) 6.269 5.944 ( -4.037 0.000 -3.978) 5.668 6.089 ( 1.734 0.000 -4.804) 5.108 6.162 ( -4.472 0.000 -7.633) 8.847 6.907 ( 10.644 0.000 5.264) 11.874 7.072 ( -3.449 0.000 5.924) 6.855 7.180 ( 1.511 0.000 -1.042) 1.836 7.227 ( -5.105 0.000 2.946) 5.894 7.467 ( 0.899 0.000 3.769) 3.875 7.498 ( -2.714 0.000 1.454) 3.079 7.676 ( -0.892 0.000 0.271) 0.932 7.707 ( -3.801 0.000 0.801) 3.885 7.991 ( 1.314 0.000 0.342) 1.358 8.045 ( -4.394 0.000 0.249) 4.401 8.140 ( 2.869 0.000 -2.158) 3.590 8.183 ( -1.462 0.000 -2.773) 3.135 8.306 ( -0.201 0.000 3.234) 3.240 8.313 ( -0.663 0.000 1.221) 1.389 8.593 ( 1.054 0.000 -0.721) 1.277 8.607 ( 0.243 0.000 1.603) 1.621 8.718 ( 1.199 0.000 -1.891) 2.239 8.743 ( -2.004 0.000 4.558) 4.979 8.871 ( 7.240 0.000 -0.086) 7.240 9.022 ( -5.186 0.000 -2.161) 5.618 9.059 ( 4.548 0.000 5.760) 7.339 9.176 ( -7.793 0.000 4.501) 8.999 9.520 ( 0.121 0.000 -0.299) 0.322 9.523 ( -0.054 0.000 -3.425) 3.425 9.700 ( -0.118 0.000 3.884) 3.886 9.704 ( 0.290 0.000 0.240) 0.376 10.205 ( 2.353 0.000 -10.904) 11.155 10.223 ( -0.005 0.000 -8.773) 8.773 10.683 ( 6.188 0.000 8.527) 10.536 10.767 ( 0.381 0.000 4.133) 4.150 10.921 ( -2.329 0.000 -0.994) 2.533 10.962 ( -4.510 0.000 -1.083) 4.638 11.594 ( 0.474 0.000 1.094) 1.192 11.625 ( -3.043 0.000 4.467) 5.405 11.814 ( 11.171 0.000 -3.867) 11.821 12.044 ( -12.120 0.000 -5.213) 13.193 12.187 ( 1.563 0.000 2.067) 2.592 12.221 ( -2.305 0.000 1.192) 2.595 12.349 ( 0.708 0.000 -1.411) 1.579 12.355 ( 0.201 0.000 -1.775) 1.786 13.262 ( 0.098 0.000 1.137) 1.141 13.267 ( -0.396 0.000 1.249) 1.310 13.375 ( 0.643 0.000 -1.584) 1.709 13.394 ( -1.402 0.000 -1.727) 2.225 ======================= Grid point 56 (21/48) ======================= q-point: ( 0.00 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 0.000 6.557 17.734) 18.907 0.647 ( 0.000 13.828 15.827) 21.017 0.917 ( 0.000 21.094 12.980) 24.768 1.222 ( 0.000 2.287 -0.256) 2.301 1.230 ( 0.000 1.444 -3.816) 4.080 1.283 ( 0.000 5.616 -5.094) 7.582 1.490 ( 0.000 -0.263 0.183) 0.320 1.534 ( 0.000 1.387 -7.615) 7.740 1.619 ( 0.000 -0.100 2.734) 2.736 1.789 ( 0.000 1.232 -8.033) 8.127 2.102 ( 0.000 -3.761 5.502) 6.665 2.291 ( 0.000 -3.182 -1.743) 3.628 2.742 ( 0.000 -4.587 5.943) 7.508 2.750 ( 0.000 -2.267 3.078) 3.823 2.871 ( 0.000 0.866 0.850) 1.214 2.902 ( 0.000 5.685 -2.461) 6.195 3.134 ( 0.000 0.995 4.128) 4.246 3.229 ( 0.000 0.960 1.562) 1.834 3.501 ( 0.000 -0.282 -1.643) 1.667 3.524 ( 0.000 2.363 5.151) 5.667 3.848 ( 0.000 3.770 9.864) 10.559 4.039 ( 0.000 -0.666 5.503) 5.543 4.057 ( 0.000 8.719 4.149) 9.656 4.210 ( 0.000 -6.728 -0.461) 6.744 4.329 ( 0.000 -1.344 -8.355) 8.463 4.485 ( 0.000 3.498 -8.365) 9.067 4.626 ( 0.000 -3.196 -4.981) 5.919 4.717 ( 0.000 -6.649 -4.414) 7.981 4.855 ( 0.000 1.239 2.886) 3.141 4.983 ( 0.000 4.103 -10.088) 10.890 5.249 ( 0.000 -16.832 7.701) 18.510 5.258 ( 0.000 -0.574 -4.296) 4.334 5.596 ( 0.000 2.587 2.171) 3.377 5.676 ( 0.000 0.741 -0.778) 1.074 5.826 ( 0.000 7.153 10.097) 12.374 5.879 ( 0.000 -5.778 -0.640) 5.814 6.033 ( 0.000 -2.239 3.857) 4.460 6.166 ( 0.000 -0.378 -1.108) 1.171 6.236 ( 0.000 -0.423 -2.244) 2.283 6.322 ( 0.000 1.169 0.408) 1.238 6.661 ( 0.000 -2.846 3.460) 4.480 6.886 ( 0.000 -1.839 -2.708) 3.273 7.096 ( 0.000 1.308 0.033) 1.309 7.283 ( 0.000 -0.030 -2.988) 2.989 7.467 ( 0.000 0.989 6.264) 6.341 7.539 ( 0.000 -2.386 3.665) 4.373 7.820 ( 0.000 0.380 -4.206) 4.223 7.859 ( 0.000 -3.924 -1.559) 4.222 7.904 ( 0.000 -3.819 -0.811) 3.904 7.970 ( 0.000 -7.198 -1.663) 7.388 8.287 ( 0.000 -3.736 0.213) 3.742 8.328 ( 0.000 1.766 3.445) 3.872 8.364 ( 0.000 -4.494 -3.118) 5.470 8.510 ( 0.000 -1.145 0.044) 1.146 8.545 ( 0.000 -1.597 0.405) 1.648 8.647 ( 0.000 0.855 1.790) 1.984 8.745 ( 0.000 6.540 0.975) 6.612 8.887 ( 0.000 1.683 0.814) 1.869 8.936 ( 0.000 0.793 1.586) 1.773 9.022 ( 0.000 5.903 -1.033) 5.993 9.187 ( 0.000 -4.160 -0.431) 4.183 9.206 ( 0.000 -6.316 1.600) 6.515 9.290 ( 0.000 -0.912 -1.410) 1.679 9.369 ( 0.000 -1.036 -2.917) 3.096 9.550 ( 0.000 1.042 2.514) 2.722 9.718 ( 0.000 -15.278 14.047) 20.755 9.961 ( 0.000 -1.110 2.285) 2.541 10.019 ( 0.000 -3.359 -2.790) 4.367 10.451 ( 0.000 -0.654 4.925) 4.968 10.686 ( 0.000 -1.869 -1.484) 2.387 10.757 ( 0.000 5.154 5.263) 7.367 11.117 ( 0.000 2.165 -3.545) 4.154 11.547 ( 0.000 0.961 1.024) 1.404 11.651 ( 0.000 2.639 -0.825) 2.765 11.940 ( 0.000 -4.512 4.127) 6.114 12.184 ( 0.000 -7.699 -2.210) 8.010 12.268 ( 0.000 1.272 0.371) 1.325 12.298 ( 0.000 0.541 -0.151) 0.562 12.316 ( 0.000 2.127 -0.078) 2.128 12.534 ( 0.000 2.396 -3.800) 4.492 13.310 ( 0.000 2.721 1.689) 3.203 13.342 ( 0.000 5.234 2.068) 5.628 13.394 ( 0.000 3.146 0.157) 3.150 13.832 ( 0.000 12.155 -17.471) 21.284 ======================= Grid point 57 (22/48) ======================= q-point: ( 0.14 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( 5.321 8.471 8.774) 13.306 0.799 ( 5.812 21.624 6.114) 23.211 1.011 ( 8.806 6.168 14.896) 18.371 1.188 ( -1.467 3.779 -3.750) 5.523 1.215 ( -0.818 2.191 -3.217) 3.978 1.307 ( 1.710 6.393 -1.914) 6.889 1.488 ( -0.148 0.233 0.326) 0.428 1.575 ( 1.938 1.578 -4.527) 5.171 1.646 ( 4.611 -0.406 0.074) 4.629 1.763 ( -2.558 1.134 -7.435) 7.944 2.075 ( -2.561 -3.566 5.484) 7.025 2.254 ( -3.492 -2.830 -1.572) 4.762 2.688 ( -0.130 -0.803 4.618) 4.689 2.785 ( -0.143 -2.007 -0.437) 2.059 2.929 ( 4.461 2.137 1.184) 5.086 2.975 ( 4.985 5.698 1.410) 7.700 3.193 ( 4.108 -1.068 1.874) 4.640 3.271 ( 4.192 -2.350 -0.412) 4.824 3.426 ( -2.077 0.454 4.233) 4.737 3.584 ( 1.394 1.559 2.664) 3.387 3.819 ( -2.093 1.062 4.255) 4.860 3.952 ( -7.784 5.268 3.105) 9.899 4.079 ( 0.757 0.601 2.931) 3.086 4.205 ( 2.407 -1.400 -0.090) 2.785 4.372 ( 0.171 3.098 -8.132) 8.704 4.519 ( 4.615 -2.452 -3.391) 6.229 4.651 ( -0.101 -0.321 -2.895) 2.914 4.709 ( 1.060 -4.254 -5.634) 7.138 4.840 ( 1.345 -6.541 2.007) 6.973 4.987 ( 0.234 4.153 -3.632) 5.521 5.236 ( 0.583 -1.727 -1.892) 2.627 5.295 ( 2.322 -7.322 1.289) 7.789 5.589 ( -0.804 3.684 2.727) 4.654 5.655 ( -1.993 2.891 1.496) 3.817 5.810 ( 0.131 3.546 3.218) 4.790 5.885 ( 0.093 -2.925 2.225) 3.677 6.009 ( -2.369 -2.439 1.534) 3.730 6.141 ( -2.789 0.400 -0.030) 2.817 6.223 ( -2.534 -4.650 -0.917) 5.375 6.325 ( 0.542 5.917 -2.326) 6.381 6.654 ( 0.703 -1.430 4.491) 4.766 6.975 ( 5.951 -5.525 -5.001) 9.537 7.071 ( -0.958 1.825 1.869) 2.782 7.326 ( 2.581 -0.854 -1.410) 3.063 7.447 ( -1.297 0.074 5.824) 5.968 7.555 ( 0.466 -2.786 1.381) 3.145 7.789 ( -2.635 -0.035 -3.143) 4.102 7.856 ( -0.960 -1.951 -3.932) 4.493 7.934 ( 2.375 -4.652 -0.909) 5.302 7.950 ( -1.108 -6.457 -0.676) 6.586 8.235 ( -5.024 -1.521 4.819) 7.126 8.288 ( -3.657 -1.108 2.213) 4.415 8.340 ( -2.348 -3.423 -2.061) 4.634 8.424 ( -5.132 2.041 3.619) 6.603 8.530 ( 1.586 0.876 -1.647) 2.449 8.652 ( -0.945 4.501 -1.171) 4.746 8.731 ( -1.334 4.581 2.812) 5.539 8.825 ( -3.434 0.568 3.652) 5.045 8.916 ( -2.612 1.103 2.206) 3.592 9.037 ( -1.306 2.251 -1.743) 3.132 9.090 ( -5.052 -1.120 0.270) 5.181 9.275 ( 3.012 -5.990 0.238) 6.709 9.310 ( 5.151 -5.291 0.368) 7.394 9.468 ( 3.696 -2.404 -4.238) 6.116 9.589 ( 3.376 -0.739 2.552) 4.296 9.755 ( 0.223 -5.401 4.687) 7.154 9.938 ( 4.249 -5.054 -2.391) 7.023 10.147 ( 5.692 -5.917 -4.319) 9.277 10.462 ( 1.541 -2.553 6.714) 7.346 10.655 ( -0.477 0.563 3.525) 3.601 10.855 ( 6.141 -0.940 0.205) 6.216 11.104 ( -1.490 1.599 -3.111) 3.802 11.563 ( 2.002 1.081 0.446) 2.319 11.645 ( -0.562 2.737 -0.625) 2.863 11.883 ( -5.358 -1.896 4.590) 7.305 12.188 ( -0.262 -7.268 -2.668) 7.747 12.242 ( -2.115 3.180 0.968) 3.940 12.279 ( -1.315 2.647 0.940) 3.102 12.320 ( 1.072 0.362 -0.829) 1.403 12.514 ( -2.739 1.543 -4.504) 5.492 13.309 ( -0.067 3.395 1.423) 3.682 13.340 ( -0.192 5.050 1.959) 5.420 13.395 ( 0.149 3.109 -0.257) 3.123 13.709 ( -9.407 12.634 -9.755) 18.527 ======================= Grid point 58 (23/48) ======================= q-point: ( 0.29 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 14.330 4.848 -5.038) 15.945 0.873 ( 3.266 22.514 1.218) 22.783 1.095 ( 0.222 3.352 1.763) 3.794 1.166 ( -0.961 3.061 -6.031) 6.831 1.225 ( 0.240 3.982 -0.938) 4.098 1.390 ( 5.997 3.180 2.894) 7.379 1.484 ( -0.067 1.541 1.491) 2.145 1.609 ( 3.269 0.533 2.651) 4.243 1.673 ( -4.920 1.063 -7.475) 9.012 1.809 ( 8.966 -0.152 -2.393) 9.281 2.009 ( -4.249 -2.379 5.471) 7.324 2.172 ( -4.641 -2.477 -0.735) 5.312 2.726 ( 1.606 -0.166 0.775) 1.791 2.777 ( 0.870 -0.547 -0.726) 1.258 2.973 ( -1.239 5.346 1.100) 5.597 3.053 ( 4.742 5.687 0.846) 7.453 3.253 ( 2.715 -5.115 3.257) 6.643 3.358 ( 3.149 0.923 -2.792) 4.308 3.437 ( 2.072 -2.987 3.395) 4.974 3.586 ( -0.346 1.364 2.898) 3.222 3.764 ( -5.528 3.370 2.298) 6.870 3.810 ( -3.678 -2.918 2.499) 5.318 4.070 ( -1.990 1.634 -3.995) 4.753 4.291 ( 2.111 3.829 -4.545) 6.307 4.338 ( 1.891 1.398 -1.395) 2.734 4.589 ( 1.124 -5.047 -0.928) 5.253 4.684 ( 3.730 -0.613 3.140) 4.914 4.739 ( -0.745 0.506 -1.097) 1.419 4.860 ( 3.134 -4.409 1.596) 5.640 5.097 ( 10.151 0.691 -4.427) 11.096 5.258 ( 1.217 2.153 -0.902) 2.633 5.349 ( 3.929 -3.819 -0.550) 5.507 5.570 ( -0.488 3.379 1.997) 3.955 5.630 ( 0.055 2.079 2.661) 3.378 5.811 ( -2.250 -2.965 0.924) 3.835 5.886 ( 0.499 2.492 -0.594) 2.610 5.963 ( -1.853 -3.171 -1.375) 3.921 6.062 ( -4.908 1.854 -0.009) 5.246 6.144 ( -5.287 -2.932 -0.851) 6.105 6.294 ( -4.031 5.225 -4.975) 8.264 6.730 ( 7.420 -0.111 5.407) 9.182 7.055 ( 2.789 -1.839 1.376) 3.613 7.094 ( 2.779 -1.827 0.178) 3.330 7.322 ( -3.595 -1.943 1.661) 4.411 7.435 ( 0.139 -1.355 4.579) 4.777 7.532 ( -2.638 -2.668 -0.122) 3.754 7.727 ( -3.772 0.817 -2.165) 4.426 7.808 ( -3.707 -0.449 -4.617) 5.938 7.918 ( -1.223 -5.764 0.067) 5.893 8.004 ( 3.052 -3.328 -0.327) 4.527 8.150 ( -2.710 -1.126 3.464) 4.540 8.218 ( -2.886 -1.009 0.985) 3.212 8.314 ( 0.045 -0.441 -0.485) 0.657 8.367 ( -2.270 1.804 3.541) 4.577 8.550 ( -0.378 0.884 -1.395) 1.694 8.639 ( 1.151 2.260 0.024) 2.537 8.697 ( -1.256 2.476 0.720) 2.868 8.774 ( -2.541 -0.018 4.091) 4.816 8.866 ( -2.671 0.249 1.665) 3.157 8.966 ( -0.735 -2.246 2.805) 3.668 9.091 ( 0.217 1.788 0.120) 1.805 9.269 ( -2.945 -3.976 1.011) 5.050 9.402 ( 3.349 -4.717 -0.422) 5.800 9.509 ( 0.861 -3.544 -5.701) 6.768 9.649 ( 2.449 -1.509 2.817) 4.026 9.721 ( -2.357 -1.937 2.759) 4.113 10.050 ( 4.705 -6.524 -8.082) 11.402 10.222 ( 3.852 -1.804 -8.344) 9.365 10.496 ( 1.512 -5.538 9.053) 10.720 10.688 ( 3.554 -0.613 4.680) 5.909 10.927 ( 0.899 -2.569 0.311) 2.740 11.053 ( -3.744 0.772 -1.723) 4.193 11.606 ( 0.247 0.678 -0.347) 0.801 11.657 ( 3.504 2.198 0.151) 4.139 11.775 ( -4.236 2.728 2.572) 5.657 12.144 ( -4.538 -5.565 -3.388) 7.939 12.217 ( -0.451 3.722 1.431) 4.013 12.270 ( -0.278 0.893 0.643) 1.135 12.342 ( 1.054 0.974 -1.219) 1.884 12.438 ( -4.018 2.978 -3.289) 5.987 13.311 ( 0.327 4.473 0.985) 4.591 13.336 ( -0.240 5.035 1.532) 5.269 13.400 ( 0.473 3.266 -0.907) 3.423 13.554 ( -6.333 9.069 -3.995) 11.760 ======================= Grid point 59 (24/48) ======================= q-point: ( 0.43 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 3.185 11.858 -4.807) 13.186 0.948 ( 2.993 13.200 -2.503) 13.765 1.099 ( 0.892 1.449 -5.146) 5.420 1.158 ( -0.242 4.736 -5.241) 7.068 1.259 ( 5.823 4.861 -0.797) 7.627 1.400 ( -5.313 0.862 -0.451) 5.401 1.505 ( 1.707 2.626 -3.357) 4.591 1.567 ( -4.192 1.698 -5.516) 7.133 1.736 ( 8.146 -0.861 8.363) 11.707 1.890 ( -5.537 -1.349 6.430) 8.592 1.982 ( 5.425 -0.844 -1.580) 5.713 2.090 ( -3.881 -1.714 -0.331) 4.256 2.698 ( -2.129 -0.016 -0.807) 2.277 2.805 ( -0.039 1.835 2.407) 3.027 3.004 ( 5.786 2.306 -2.818) 6.836 3.104 ( -1.551 2.224 -5.048) 5.730 3.288 ( 2.364 2.459 4.124) 5.352 3.359 ( -3.405 0.573 -1.806) 3.896 3.496 ( 3.545 -2.924 5.504) 7.170 3.564 ( -0.692 1.846 3.411) 3.939 3.698 ( -0.650 -0.965 1.349) 1.782 3.757 ( -3.456 -2.537 -1.770) 4.638 4.034 ( -0.275 -0.481 -4.650) 4.683 4.274 ( -1.279 -1.542 -7.923) 8.173 4.449 ( 6.176 4.227 5.076) 9.043 4.578 ( -5.069 1.383 2.569) 5.849 4.654 ( 0.792 -3.126 -0.502) 3.263 4.770 ( 0.710 0.628 5.279) 5.363 4.993 ( 8.092 2.599 -0.024) 8.499 5.160 ( -3.958 4.519 5.075) 7.864 5.310 ( 2.996 -6.703 -8.988) 11.606 5.521 ( 12.590 -2.010 1.231) 12.809 5.595 ( 3.189 3.076 -1.558) 4.697 5.644 ( 1.061 -1.800 3.196) 3.819 5.726 ( -4.913 -2.222 3.002) 6.172 5.823 ( -9.006 -1.334 -1.031) 9.162 5.948 ( 0.092 -0.494 -3.884) 3.916 5.984 ( -2.766 2.875 -1.548) 4.279 6.066 ( -1.108 1.753 -5.450) 5.831 6.211 ( -3.291 2.915 -4.109) 6.018 6.914 ( 10.734 0.515 4.991) 11.848 7.074 ( -3.152 0.108 4.646) 5.615 7.146 ( 2.608 -2.617 0.991) 3.825 7.215 ( -5.431 -1.840 3.457) 6.696 7.443 ( 0.611 -2.137 3.003) 3.736 7.479 ( -2.275 -1.668 1.257) 3.088 7.665 ( -1.975 0.852 -1.875) 2.854 7.736 ( -2.712 1.030 -1.858) 3.445 7.909 ( 0.087 -5.495 -0.799) 5.554 8.016 ( -1.016 -1.234 2.527) 2.990 8.142 ( 1.036 -1.600 -4.731) 5.101 8.191 ( -0.298 -0.600 -0.817) 1.057 8.316 ( -0.505 -0.219 2.877) 2.929 8.334 ( -0.639 2.780 3.736) 4.700 8.545 ( 0.264 -1.110 -1.917) 2.231 8.643 ( -0.066 0.637 3.769) 3.823 8.715 ( 0.244 -0.965 3.666) 3.799 8.728 ( -1.629 -0.170 0.580) 1.738 8.874 ( 5.555 -0.694 0.530) 5.623 8.981 ( -1.015 -3.476 2.562) 4.436 9.055 ( -2.822 0.739 -1.334) 3.207 9.198 ( -3.185 1.449 2.854) 4.515 9.423 ( -0.328 -6.003 -2.597) 6.549 9.515 ( 0.275 -3.754 -2.497) 4.517 9.679 ( 0.728 -2.093 2.168) 3.100 9.697 ( -0.226 -0.525 3.360) 3.409 10.096 ( 0.779 -6.183 -10.607) 12.303 10.296 ( 2.561 1.248 -11.053) 11.415 10.524 ( 1.305 -9.015 8.741) 12.625 10.768 ( 4.094 -0.947 6.784) 7.980 10.897 ( -3.233 -1.687 -0.391) 3.668 10.986 ( -2.284 1.335 0.977) 2.820 11.596 ( -0.434 0.971 0.457) 1.157 11.659 ( -1.843 1.640 3.183) 4.027 11.838 ( 8.580 2.084 -4.131) 9.748 12.014 ( -8.575 -2.000 -4.592) 9.931 12.220 ( 0.536 2.810 1.279) 3.134 12.255 ( -0.999 2.711 1.646) 3.325 12.358 ( 0.557 1.052 -1.819) 2.174 12.391 ( -0.966 1.969 -1.316) 2.558 13.319 ( 0.415 5.316 0.762) 5.387 13.331 ( -0.228 5.316 1.096) 5.433 13.417 ( 1.444 3.878 -1.410) 4.372 13.462 ( -3.414 5.665 -2.112) 6.943 ======================= Grid point 63 (25/48) ======================= q-point: ( 0.00 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 0.000 11.931 9.531) 15.271 0.892 ( 0.000 10.522 15.005) 18.326 1.234 ( 0.000 5.903 -3.294) 6.760 1.240 ( 0.000 -0.185 -1.835) 1.844 1.326 ( 0.000 5.789 1.055) 5.884 1.420 ( 0.000 2.553 1.503) 2.962 1.483 ( 0.000 2.414 0.672) 2.506 1.582 ( 0.000 2.525 -5.614) 6.156 1.642 ( 0.000 2.724 0.884) 2.864 1.816 ( 0.000 1.455 -4.297) 4.537 1.999 ( 0.000 -4.774 3.188) 5.740 2.200 ( 0.000 -5.269 -2.758) 5.947 2.699 ( 0.000 -0.143 5.004) 5.006 2.721 ( 0.000 -0.658 3.715) 3.773 2.920 ( 0.000 3.642 -1.847) 4.083 3.065 ( 0.000 7.200 -4.208) 8.339 3.142 ( 0.000 1.659 7.768) 7.943 3.296 ( 0.000 5.018 1.921) 5.373 3.511 ( 0.000 -1.760 1.015) 2.031 3.544 ( 0.000 4.055 -3.400) 5.291 3.973 ( 0.000 5.921 11.255) 12.718 3.998 ( 0.000 -7.364 -1.018) 7.434 4.044 ( 0.000 0.421 12.341) 12.349 4.223 ( 0.000 -6.046 -8.319) 10.284 4.297 ( 0.000 8.132 3.235) 8.752 4.552 ( 0.000 -3.942 -5.491) 6.759 4.616 ( 0.000 -1.084 -0.817) 1.357 4.619 ( 0.000 1.903 -4.681) 5.053 4.851 ( 0.000 2.794 2.533) 3.772 4.969 ( 0.000 -5.288 -2.755) 5.963 5.041 ( 0.000 -1.974 6.812) 7.093 5.291 ( 0.000 3.886 -13.539) 14.086 5.660 ( 0.000 -2.649 -5.071) 5.721 5.681 ( 0.000 1.974 -1.827) 2.690 5.783 ( 0.000 -2.824 0.095) 2.825 5.891 ( 0.000 0.133 5.552) 5.554 5.964 ( 0.000 -4.395 -0.172) 4.398 6.095 ( 0.000 -7.058 0.602) 7.084 6.222 ( 0.000 5.995 5.316) 8.012 6.453 ( 0.000 6.246 -2.062) 6.578 6.618 ( 0.000 -2.086 1.867) 2.799 6.828 ( 0.000 -4.176 -3.492) 5.443 7.115 ( 0.000 0.323 -0.981) 1.033 7.209 ( 0.000 -5.391 -3.210) 6.275 7.474 ( 0.000 -1.381 5.471) 5.642 7.498 ( 0.000 -3.081 4.716) 5.634 7.765 ( 0.000 -1.122 1.024) 1.519 7.806 ( 0.000 0.336 -0.923) 0.983 7.874 ( 0.000 -0.398 -6.838) 6.849 7.916 ( 0.000 -0.171 -4.306) 4.309 8.219 ( 0.000 -2.585 1.594) 3.037 8.255 ( 0.000 -5.213 -0.053) 5.213 8.329 ( 0.000 -1.318 2.692) 2.998 8.428 ( 0.000 -3.916 3.033) 4.953 8.539 ( 0.000 0.058 -0.513) 0.516 8.672 ( 0.000 1.974 1.516) 2.489 8.846 ( 0.000 2.023 -0.929) 2.226 8.920 ( 0.000 -2.307 1.778) 2.913 8.932 ( 0.000 0.308 1.055) 1.099 9.085 ( 0.000 -3.589 -0.699) 3.656 9.106 ( 0.000 -0.713 2.409) 2.512 9.153 ( 0.000 3.217 2.830) 4.284 9.307 ( 0.000 3.682 -2.306) 4.344 9.317 ( 0.000 -3.142 -1.363) 3.424 9.474 ( 0.000 -8.231 9.687) 12.712 9.578 ( 0.000 1.292 0.571) 1.412 9.912 ( 0.000 -3.609 1.102) 3.774 9.949 ( 0.000 -3.794 -4.438) 5.838 10.474 ( 0.000 1.819 2.971) 3.483 10.634 ( 0.000 -2.946 -1.653) 3.378 10.889 ( 0.000 7.209 4.591) 8.546 11.157 ( 0.000 1.081 -1.595) 1.926 11.583 ( 0.000 2.589 0.966) 2.764 11.697 ( 0.000 1.512 0.006) 1.512 11.891 ( 0.000 -1.101 -0.060) 1.102 12.027 ( 0.000 -6.526 -1.797) 6.768 12.282 ( 0.000 -0.135 0.510) 0.527 12.301 ( 0.000 -0.456 0.120) 0.472 12.357 ( 0.000 2.577 0.878) 2.722 12.549 ( 0.000 -0.956 -3.119) 3.262 13.402 ( 0.000 5.130 0.974) 5.222 13.470 ( 0.000 3.607 0.683) 3.671 13.494 ( 0.000 8.790 0.817) 8.828 13.929 ( 0.000 -0.684 -10.248) 10.271 ======================= Grid point 64 (26/48) ======================= q-point: ( 0.14 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 2.622 12.551 5.485) 13.946 1.024 ( 9.291 5.625 12.046) 16.220 1.213 ( -0.598 4.957 -3.420) 6.052 1.270 ( 0.649 3.467 -0.535) 3.567 1.308 ( -0.084 6.400 -0.759) 6.446 1.432 ( 0.786 1.235 2.810) 3.168 1.501 ( 1.622 3.401 0.523) 3.804 1.616 ( 1.783 2.412 -3.804) 4.844 1.661 ( 3.782 1.646 -0.527) 4.158 1.786 ( -3.008 1.400 -4.033) 5.223 1.981 ( -1.543 -4.270 3.805) 5.924 2.175 ( -2.555 -4.647 -2.574) 5.895 2.710 ( 2.629 2.760 2.987) 4.843 2.777 ( 2.410 0.930 0.516) 2.634 2.962 ( 3.300 -0.001 -0.529) 3.342 3.059 ( 2.740 2.490 0.991) 3.833 3.214 ( 3.428 2.080 1.166) 4.175 3.297 ( 1.050 5.858 2.986) 6.658 3.424 ( -3.542 -0.799 1.080) 3.788 3.625 ( 2.808 2.792 0.757) 4.032 3.845 ( -7.450 3.784 9.971) 13.009 3.969 ( -3.864 -7.250 -0.252) 8.219 4.114 ( 0.213 4.201 -1.184) 4.370 4.248 ( 6.745 2.730 3.369) 8.018 4.331 ( 2.206 -3.732 -3.292) 5.444 4.501 ( -4.426 -1.526 -1.751) 4.999 4.650 ( 2.951 -5.326 1.127) 6.192 4.713 ( 7.185 4.637 -3.525) 9.250 4.754 ( -3.858 5.237 -3.217) 7.257 5.023 ( 2.079 0.542 2.133) 3.027 5.078 ( 4.350 -6.770 0.754) 8.082 5.326 ( 2.747 3.862 -10.639) 11.647 5.637 ( -1.299 -1.995 -3.098) 3.907 5.695 ( -0.343 0.519 0.386) 0.732 5.787 ( 0.959 -0.633 -0.711) 1.351 5.886 ( -0.374 -0.875 4.512) 4.611 5.921 ( -3.573 -4.947 -0.531) 6.126 6.078 ( -1.206 -5.849 1.659) 6.198 6.219 ( -1.175 5.935 3.874) 7.184 6.470 ( -0.124 6.097 -3.210) 6.892 6.624 ( 2.362 -1.249 3.166) 4.143 6.881 ( 4.709 -4.239 -3.200) 7.098 7.102 ( -0.664 0.814 -0.304) 1.094 7.237 ( 1.611 -6.006 -1.742) 6.457 7.442 ( -2.514 -1.215 5.700) 6.347 7.495 ( -0.750 -3.605 3.424) 5.029 7.760 ( -0.241 -1.250 -0.169) 1.284 7.813 ( -0.694 -3.034 -2.741) 4.148 7.867 ( -0.118 2.453 -6.297) 6.759 7.912 ( 0.181 -0.275 -3.235) 3.251 8.173 ( -3.833 -3.403 2.665) 5.778 8.227 ( -2.596 -4.016 3.281) 5.799 8.305 ( -1.530 -0.537 1.210) 2.023 8.411 ( -1.678 -1.945 2.559) 3.626 8.537 ( 0.429 0.100 -0.249) 0.506 8.719 ( 3.369 2.373 -0.148) 4.124 8.822 ( -2.546 2.428 0.253) 3.527 8.859 ( -3.730 -0.429 3.915) 5.424 8.923 ( -4.882 1.302 -0.307) 5.062 9.011 ( -5.280 -2.687 1.202) 6.045 9.089 ( 0.286 -1.359 2.015) 2.447 9.178 ( 0.802 -1.424 2.065) 2.633 9.289 ( 1.938 3.429 -1.107) 4.091 9.370 ( 2.021 -5.571 -4.533) 7.461 9.508 ( 3.624 -6.748 6.940) 10.336 9.668 ( 5.191 -2.057 -0.990) 5.671 9.836 ( -2.318 -3.612 1.566) 4.569 10.046 ( 5.297 -4.773 -4.952) 8.681 10.473 ( 0.220 2.117 3.281) 3.911 10.641 ( 0.896 -1.745 0.134) 1.966 10.905 ( 1.238 4.844 3.811) 6.287 11.134 ( -2.422 0.736 -1.117) 2.767 11.599 ( 1.532 2.276 0.437) 2.778 11.696 ( -0.017 1.777 0.491) 1.843 11.861 ( -2.488 -0.246 -0.210) 2.509 12.041 ( 0.824 -5.986 -2.524) 6.548 12.274 ( -0.187 0.637 0.817) 1.053 12.312 ( 0.171 -0.306 0.068) 0.357 12.350 ( -0.103 2.753 0.687) 2.839 12.525 ( -2.357 -0.727 -2.972) 3.862 13.408 ( 0.688 5.351 0.837) 5.459 13.473 ( 0.249 3.928 0.999) 4.061 13.488 ( -0.515 8.312 0.165) 8.329 13.851 ( -7.044 1.645 -8.041) 10.816 ======================= Grid point 65 (27/48) ======================= q-point: ( 0.29 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 10.584 8.439 -2.164) 13.709 1.139 ( 1.568 2.940 -0.942) 3.463 1.237 ( 3.510 7.843 1.906) 8.802 1.266 ( -0.171 5.238 -0.670) 5.283 1.331 ( 1.402 5.883 1.151) 6.157 1.443 ( 0.311 1.111 2.013) 2.321 1.546 ( 2.900 4.344 1.528) 5.441 1.630 ( 0.955 1.713 0.406) 2.002 1.708 ( -4.221 2.000 -3.233) 5.680 1.795 ( 7.986 -1.116 -2.424) 8.420 1.949 ( -1.901 -2.670 4.491) 5.560 2.106 ( -4.287 -3.730 -1.416) 5.857 2.760 ( -0.217 2.819 -1.437) 3.171 2.812 ( 3.940 4.205 -2.990) 6.492 2.977 ( -2.477 -3.561 -0.419) 4.358 3.146 ( 3.070 -0.797 -3.431) 4.673 3.261 ( 4.272 1.903 2.890) 5.498 3.340 ( 1.688 5.222 2.722) 6.126 3.424 ( 4.363 -0.955 5.836) 7.349 3.624 ( -2.202 3.397 5.049) 6.472 3.750 ( -2.766 1.937 4.550) 5.667 3.834 ( -8.787 -2.742 3.642) 9.899 4.116 ( -0.496 2.407 -8.045) 8.412 4.306 ( -4.361 -3.106 -4.098) 6.742 4.389 ( 4.483 3.255 1.005) 5.630 4.482 ( 4.513 -4.201 -3.855) 7.272 4.683 ( 2.043 -1.138 -0.695) 2.440 4.735 ( 1.550 4.357 1.810) 4.966 4.892 ( 8.119 5.798 1.187) 10.047 5.124 ( 9.233 0.029 -0.318) 9.239 5.147 ( 3.033 -6.520 -3.335) 7.927 5.375 ( 2.418 2.611 -6.330) 7.262 5.603 ( -2.378 -1.807 -1.189) 3.215 5.674 ( -1.254 -0.755 2.667) 3.042 5.776 ( -2.538 2.362 1.526) 3.788 5.854 ( -3.053 -5.272 -1.689) 6.322 5.910 ( 1.987 -0.818 1.204) 2.463 6.057 ( -0.863 -3.915 1.837) 4.410 6.169 ( -3.490 6.497 2.009) 7.644 6.402 ( -6.273 3.988 -2.686) 7.904 6.738 ( 8.534 0.953 3.122) 9.137 6.980 ( 5.252 -3.754 -1.367) 6.599 7.099 ( 0.059 0.417 1.356) 1.420 7.231 ( -2.471 -5.379 1.354) 6.073 7.400 ( -1.568 -1.883 5.321) 5.858 7.473 ( -1.391 -2.887 1.705) 3.629 7.747 ( -1.779 -0.457 -4.158) 4.546 7.786 ( -0.915 -2.279 -1.503) 2.879 7.840 ( -2.378 1.169 -6.047) 6.602 7.958 ( 3.830 -1.011 -2.968) 4.950 8.103 ( -3.222 -2.815 3.267) 5.383 8.178 ( -1.804 -2.139 3.165) 4.224 8.297 ( 0.717 -1.134 2.141) 2.527 8.379 ( -1.526 -0.482 4.758) 5.020 8.556 ( 1.156 -0.400 0.227) 1.244 8.710 ( -4.657 3.842 -1.489) 6.218 8.747 ( -4.589 2.864 1.996) 5.766 8.804 ( -2.180 1.841 2.138) 3.565 8.845 ( -2.506 -2.284 0.667) 3.456 8.919 ( -1.619 -2.026 3.061) 4.012 9.101 ( -0.389 -1.084 1.249) 1.699 9.195 ( 0.790 -2.328 -0.811) 2.589 9.324 ( 0.062 -2.522 -1.510) 2.940 9.385 ( 0.494 -6.475 -3.846) 7.548 9.584 ( 3.161 -4.711 4.750) 7.400 9.683 ( -1.444 -2.677 -0.565) 3.093 9.884 ( 5.334 -6.030 -1.740) 8.237 10.127 ( 3.134 -5.967 -6.478) 9.348 10.487 ( 1.075 3.010 3.643) 4.846 10.676 ( 2.914 -0.701 2.352) 3.810 10.914 ( -0.811 1.196 2.814) 3.163 11.069 ( -4.002 0.412 0.210) 4.029 11.624 ( 0.502 1.098 -0.187) 1.222 11.699 ( 0.073 1.261 2.224) 2.557 11.827 ( 0.186 2.679 -2.134) 3.431 12.036 ( -1.638 -4.281 -3.376) 5.693 12.280 ( 0.596 2.058 0.592) 2.222 12.305 ( -0.174 1.722 1.032) 2.015 12.362 ( 0.917 0.989 -0.346) 1.392 12.468 ( -3.291 0.040 -2.337) 4.036 13.428 ( 1.345 5.876 0.555) 6.054 13.472 ( -0.366 7.060 1.184) 7.168 13.488 ( 0.666 4.839 -0.832) 4.955 13.705 ( -7.350 4.303 -4.580) 9.670 ======================= Grid point 66 (28/48) ======================= q-point: ( 0.43 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 4.738 2.493 -8.756) 10.263 1.174 ( 4.018 7.738 -2.253) 9.005 1.242 ( -1.688 8.899 -0.182) 9.060 1.294 ( 0.372 6.496 -0.628) 6.537 1.362 ( 2.717 4.342 1.610) 5.369 1.431 ( -2.053 2.402 1.596) 3.540 1.575 ( 0.440 3.479 -2.157) 4.117 1.608 ( -3.173 2.290 -3.135) 5.013 1.728 ( 6.156 0.524 6.141) 8.711 1.870 ( -3.829 -0.483 5.235) 6.504 1.945 ( 3.892 -2.630 -1.427) 4.909 2.035 ( -2.590 -3.279 -0.131) 4.181 2.738 ( -0.939 3.235 -3.227) 4.665 2.832 ( -2.433 0.304 -0.432) 2.490 2.982 ( 4.231 -1.562 -7.078) 8.393 3.131 ( -3.079 -2.114 -6.520) 7.514 3.352 ( 2.942 1.258 2.379) 3.987 3.414 ( 5.980 3.781 4.425) 8.345 3.509 ( 1.313 5.020 5.014) 7.216 3.590 ( 0.097 1.332 6.583) 6.717 3.679 ( -4.721 -1.671 5.432) 7.388 3.696 ( -4.256 0.145 5.513) 6.966 4.101 ( -0.019 3.609 -9.458) 10.123 4.215 ( -3.671 -3.161 -3.374) 5.904 4.465 ( 3.005 -3.446 -0.353) 4.586 4.578 ( 3.085 2.289 -3.402) 5.132 4.661 ( -1.610 2.774 -6.404) 7.163 4.807 ( 2.587 0.867 3.580) 4.501 5.022 ( 5.189 0.647 2.655) 5.865 5.173 ( 0.806 -1.230 4.440) 4.677 5.298 ( 3.007 3.220 -8.585) 9.649 5.454 ( 7.523 -2.851 -0.348) 8.053 5.562 ( -2.080 -5.274 -0.106) 5.671 5.651 ( -0.529 -0.787 -0.268) 0.986 5.736 ( -0.756 3.839 2.396) 4.588 5.787 ( -4.301 -1.712 -0.538) 4.660 5.901 ( -2.140 -0.815 -1.095) 2.538 6.049 ( -0.583 1.387 3.372) 3.692 6.140 ( 1.672 4.272 -2.315) 5.139 6.271 ( -6.011 2.551 -1.624) 6.729 6.916 ( 9.168 -0.503 3.271) 9.747 7.063 ( -1.703 -2.270 2.932) 4.081 7.082 ( 1.827 -2.517 1.498) 3.452 7.163 ( -3.786 -2.255 3.094) 5.384 7.392 ( 0.940 -2.108 2.917) 3.720 7.443 ( -1.770 -1.373 1.973) 2.985 7.714 ( -0.638 2.103 -3.935) 4.507 7.749 ( -2.815 1.066 -4.884) 5.737 7.822 ( 0.418 -1.826 -2.936) 3.483 8.009 ( 0.475 0.055 2.139) 2.192 8.071 ( 0.341 -4.334 -5.351) 6.894 8.162 ( -0.108 -1.409 2.219) 2.631 8.300 ( -0.770 -1.117 5.912) 6.065 8.372 ( 0.796 -0.311 5.785) 5.848 8.558 ( -0.764 1.660 -0.997) 2.081 8.629 ( -2.323 -0.001 1.517) 2.775 8.706 ( 0.390 0.682 3.496) 3.583 8.749 ( -3.186 1.165 1.781) 3.831 8.829 ( 1.838 -2.897 0.988) 3.570 8.906 ( -2.152 -3.734 0.853) 4.393 9.073 ( -1.250 0.035 -3.582) 3.794 9.217 ( 1.262 -0.348 0.833) 1.552 9.286 ( -2.249 -5.815 -2.794) 6.832 9.408 ( 0.991 -5.245 0.942) 5.421 9.605 ( -0.246 -4.124 0.734) 4.196 9.680 ( 0.647 -1.770 3.619) 4.080 9.968 ( 2.556 -5.223 -7.882) 9.795 10.166 ( 1.004 -9.511 -5.118) 10.848 10.507 ( 0.756 4.403 2.367) 5.056 10.751 ( 4.500 -0.441 5.274) 6.947 10.865 ( -4.019 -1.048 -0.333) 4.167 11.005 ( -1.961 0.365 2.486) 3.187 11.622 ( -0.285 1.287 0.217) 1.336 11.685 ( -0.889 0.964 2.989) 3.264 11.884 ( 4.589 1.978 -4.021) 6.414 11.980 ( -3.967 -1.284 -3.598) 5.508 12.290 ( 0.472 3.514 0.349) 3.562 12.311 ( 0.354 2.312 1.134) 2.600 12.377 ( 0.578 0.527 -1.137) 1.380 12.414 ( -1.941 0.165 -1.153) 2.264 13.453 ( 1.035 6.400 0.384) 6.494 13.466 ( -0.354 7.029 0.429) 7.051 13.515 ( 2.377 4.662 -1.113) 5.350 13.586 ( -4.996 5.018 -2.290) 7.442 ======================= Grid point 70 (29/48) ======================= q-point: ( 0.00 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( 0.000 12.765 3.144) 13.146 1.079 ( 0.000 6.413 7.747) 10.057 1.220 ( 0.000 -1.879 4.230) 4.628 1.281 ( 0.000 -6.028 2.816) 6.653 1.316 ( 0.000 0.618 -0.270) 0.674 1.368 ( 0.000 -3.364 4.545) 5.655 1.589 ( 0.000 3.872 -3.327) 5.105 1.620 ( 0.000 0.666 -4.512) 4.561 1.722 ( 0.000 4.471 1.071) 4.597 1.811 ( 0.000 -3.159 1.214) 3.384 1.975 ( 0.000 3.314 -3.082) 4.526 2.081 ( 0.000 -5.793 -3.716) 6.882 2.709 ( 0.000 0.614 3.690) 3.741 2.715 ( 0.000 -0.034 3.473) 3.474 3.008 ( 0.000 4.768 -1.696) 5.061 3.105 ( 0.000 -3.001 -2.670) 4.017 3.226 ( 0.000 4.945 6.869) 8.464 3.311 ( 0.000 -3.305 4.595) 5.660 3.619 ( 0.000 10.066 -1.621) 10.196 3.672 ( 0.000 7.215 -2.172) 7.535 3.850 ( 0.000 -5.073 -4.413) 6.724 3.926 ( 0.000 -9.251 -0.911) 9.296 4.080 ( 0.000 3.598 6.649) 7.560 4.191 ( 0.000 -3.986 -2.667) 4.796 4.385 ( 0.000 1.504 5.416) 5.621 4.387 ( 0.000 -2.319 4.848) 5.374 4.658 ( 0.000 1.829 -0.031) 1.830 4.699 ( 0.000 3.729 -0.853) 3.825 4.837 ( 0.000 -3.158 1.993) 3.734 4.904 ( 0.000 -2.578 5.364) 5.952 5.182 ( 0.000 13.703 -0.318) 13.707 5.363 ( 0.000 0.431 -8.570) 8.581 5.582 ( 0.000 -3.710 -7.048) 7.965 5.599 ( 0.000 -6.904 -3.065) 7.554 5.763 ( 0.000 0.990 -1.074) 1.461 5.834 ( 0.000 -5.284 -0.344) 5.295 5.945 ( 0.000 2.414 -2.496) 3.472 5.993 ( 0.000 -2.768 -2.054) 3.446 6.367 ( 0.000 6.875 4.845) 8.411 6.487 ( 0.000 -3.811 1.395) 4.058 6.625 ( 0.000 3.628 -0.222) 3.635 6.718 ( 0.000 -5.265 -2.263) 5.730 7.118 ( 0.000 0.376 -3.210) 3.232 7.137 ( 0.000 -1.557 -3.443) 3.779 7.413 ( 0.000 -3.074 5.532) 6.329 7.415 ( 0.000 -2.841 5.860) 6.513 7.794 ( 0.000 1.795 -2.063) 2.734 7.817 ( 0.000 -0.455 -4.757) 4.779 7.901 ( 0.000 2.912 -2.720) 3.985 7.930 ( 0.000 0.693 -4.004) 4.064 8.164 ( 0.000 -2.544 2.885) 3.847 8.169 ( 0.000 -2.132 2.988) 3.671 8.312 ( 0.000 0.316 2.825) 2.842 8.353 ( 0.000 -3.241 2.206) 3.921 8.590 ( 0.000 5.088 1.157) 5.218 8.694 ( 0.000 -1.932 0.611) 2.027 8.823 ( 0.000 -1.925 2.218) 2.936 8.854 ( 0.000 -3.318 2.626) 4.231 8.932 ( 0.000 2.271 -0.150) 2.275 9.000 ( 0.000 -3.838 -0.719) 3.905 9.172 ( 0.000 3.906 1.148) 4.071 9.196 ( 0.000 0.958 3.728) 3.850 9.266 ( 0.000 -0.983 2.029) 2.255 9.312 ( 0.000 -4.453 3.242) 5.508 9.465 ( 0.000 6.900 -2.475) 7.331 9.578 ( 0.000 -2.368 -2.023) 3.115 9.838 ( 0.000 -1.915 -0.962) 2.143 9.865 ( 0.000 -3.654 -3.328) 4.943 10.517 ( 0.000 2.317 2.026) 3.078 10.571 ( 0.000 -2.844 0.057) 2.844 11.039 ( 0.000 6.488 2.620) 6.997 11.141 ( 0.000 -2.896 0.586) 2.955 11.649 ( 0.000 3.291 0.275) 3.302 11.701 ( 0.000 -1.271 -0.036) 1.271 11.884 ( 0.000 0.627 -1.159) 1.318 11.924 ( 0.000 -3.290 -1.353) 3.557 12.275 ( 0.000 -0.120 0.598) 0.610 12.284 ( 0.000 -0.874 0.360) 0.945 12.426 ( 0.000 3.729 0.247) 3.738 12.502 ( 0.000 -3.237 -1.332) 3.500 13.495 ( 0.000 3.197 0.802) 3.296 13.521 ( 0.000 0.787 0.877) 1.178 13.687 ( 0.000 9.010 -1.913) 9.211 13.851 ( 0.000 -6.182 -5.342) 8.170 ======================= Grid point 71 (30/48) ======================= q-point: ( 0.14 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 0.888 12.993 3.549) 13.498 1.128 ( 3.740 3.530 4.800) 7.035 1.235 ( 1.293 -2.906 4.708) 5.682 1.294 ( 0.984 -4.587 2.113) 5.145 1.337 ( 3.092 1.904 0.007) 3.631 1.396 ( 2.226 -2.501 2.964) 4.472 1.599 ( 1.218 3.978 -2.536) 4.872 1.649 ( 2.882 0.145 -3.804) 4.774 1.720 ( -0.179 3.866 1.639) 4.203 1.795 ( -1.637 -2.095 1.078) 2.869 1.959 ( -1.377 3.089 -1.777) 3.820 2.063 ( -1.792 -5.710 -3.245) 6.808 2.772 ( 6.005 2.311 2.041) 6.750 2.795 ( 6.148 0.217 1.243) 6.276 2.965 ( -3.647 1.116 -1.315) 4.034 3.084 ( -1.599 -1.800 -3.458) 4.214 3.243 ( 2.115 3.365 5.930) 7.138 3.339 ( 2.414 -1.758 3.861) 4.881 3.541 ( -4.237 8.184 -0.866) 9.256 3.702 ( -0.266 2.924 -2.362) 3.768 3.803 ( -4.342 -5.254 2.550) 7.278 3.907 ( -2.639 -0.994 4.046) 4.932 4.145 ( 5.706 1.172 -1.225) 5.952 4.235 ( 2.682 -2.032 -1.803) 3.817 4.312 ( -2.920 -0.535 1.723) 3.432 4.434 ( 0.368 -3.140 3.531) 4.740 4.598 ( 2.273 1.128 -1.135) 2.780 4.830 ( 7.708 4.530 0.557) 8.958 4.863 ( 1.872 2.479 -1.758) 3.569 4.973 ( 5.285 -4.384 3.569) 7.739 5.130 ( -2.071 10.158 0.005) 10.367 5.361 ( -1.562 -2.553 -3.785) 4.825 5.577 ( 0.629 -1.085 -7.087) 7.197 5.636 ( 1.268 -4.755 -3.494) 6.035 5.758 ( 0.297 -1.504 -0.755) 1.708 5.818 ( -1.101 -3.112 0.112) 3.303 5.912 ( -2.078 1.506 -0.790) 2.686 5.989 ( -0.569 -2.323 -0.699) 2.492 6.370 ( -0.611 7.343 4.406) 8.585 6.498 ( -0.784 -3.802 1.356) 4.112 6.656 ( 4.194 4.352 -0.721) 6.087 6.775 ( 5.382 -5.312 -2.290) 7.901 7.111 ( -0.290 0.355 -2.815) 2.852 7.156 ( 1.125 -1.490 -2.518) 3.135 7.395 ( -1.481 -2.109 5.786) 6.334 7.408 ( -0.527 -3.366 5.562) 6.523 7.757 ( -2.593 -0.062 -3.792) 4.594 7.798 ( -1.928 0.815 -2.310) 3.117 7.893 ( -0.534 0.996 -4.875) 5.004 7.953 ( 1.359 1.635 -3.537) 4.127 8.109 ( -3.834 -1.579 1.868) 4.548 8.168 ( -0.865 -1.562 4.109) 4.480 8.291 ( -1.131 -0.641 4.366) 4.555 8.365 ( 0.066 -1.949 2.765) 3.384 8.582 ( -0.545 4.752 1.102) 4.908 8.706 ( 0.097 -5.298 1.792) 5.594 8.804 ( 0.561 -0.114 0.630) 0.851 8.871 ( -1.339 1.264 -0.424) 1.889 8.935 ( 0.116 -0.396 0.987) 1.070 8.966 ( -3.935 -2.224 0.290) 4.529 9.098 ( -3.891 2.662 1.158) 4.854 9.183 ( -1.620 -0.053 2.774) 3.213 9.272 ( 0.071 -1.556 -0.022) 1.557 9.329 ( 0.177 -3.277 1.716) 3.703 9.455 ( 0.593 4.177 0.464) 4.244 9.594 ( -0.229 -4.996 -0.663) 5.045 9.828 ( 1.578 2.930 -1.523) 3.660 9.930 ( 4.195 -5.877 -4.258) 8.383 10.526 ( 1.037 2.521 1.663) 3.193 10.594 ( 2.162 -2.367 0.607) 3.262 11.020 ( -1.976 5.151 2.319) 5.985 11.119 ( -2.251 -2.280 0.958) 3.345 11.646 ( -0.136 1.750 -0.041) 1.756 11.711 ( 0.586 -0.143 1.330) 1.460 11.876 ( -0.230 1.640 -1.906) 2.525 11.942 ( 1.352 -3.494 -1.885) 4.194 12.281 ( 0.785 0.306 0.676) 1.080 12.297 ( 1.117 -0.871 0.309) 1.450 12.416 ( -0.889 3.410 0.108) 3.525 12.486 ( -1.598 -2.821 -1.312) 3.497 13.504 ( 0.912 3.210 0.649) 3.400 13.528 ( 0.743 0.946 0.690) 1.387 13.669 ( -1.706 8.267 -1.697) 8.610 13.812 ( -3.767 -4.830 -4.619) 7.672 ======================= Grid point 72 (31/48) ======================= q-point: ( 0.29 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 2.694 7.653 -0.549) 8.131 1.192 ( 3.572 1.367 0.799) 3.907 1.287 ( 4.236 -1.036 4.154) 6.023 1.336 ( 3.516 1.442 1.063) 3.946 1.401 ( 2.193 1.264 0.038) 2.532 1.440 ( 2.485 -1.548 1.825) 3.450 1.634 ( 1.612 3.294 -0.948) 3.788 1.690 ( 0.144 3.285 -0.318) 3.303 1.730 ( -0.144 -0.095 1.830) 1.839 1.775 ( 2.797 -1.231 0.082) 3.056 1.933 ( -1.437 1.937 0.766) 2.531 2.016 ( -2.944 -4.689 -1.761) 5.809 2.827 ( -1.462 3.431 -2.756) 4.637 2.900 ( -0.950 -3.157 -2.713) 4.270 2.917 ( 3.382 3.770 -3.901) 6.393 3.062 ( -0.542 -3.895 -6.202) 7.343 3.321 ( 4.731 4.146 4.979) 8.022 3.389 ( 3.266 -1.302 3.857) 5.219 3.504 ( 1.052 5.177 5.416) 7.566 3.668 ( -2.886 -4.363 2.957) 6.009 3.716 ( -3.213 0.487 5.036) 5.993 3.834 ( -4.253 2.384 6.152) 7.850 4.163 ( -3.585 1.136 -1.218) 3.953 4.226 ( -3.872 -3.317 -0.682) 5.144 4.342 ( 5.596 -1.768 -4.590) 7.451 4.504 ( 7.170 1.126 -7.105) 10.157 4.689 ( 4.224 1.401 -1.245) 4.621 4.845 ( -1.909 1.185 -4.468) 5.002 5.012 ( 7.078 6.086 3.259) 9.888 5.062 ( 6.394 0.873 1.848) 6.713 5.171 ( 4.971 3.599 -0.518) 6.159 5.329 ( -0.128 -7.744 -0.145) 7.747 5.567 ( -1.778 0.514 -5.801) 6.089 5.632 ( -1.428 -3.275 -3.436) 4.956 5.776 ( 1.058 -0.160 -0.464) 1.166 5.813 ( -0.384 -0.344 -0.188) 0.549 5.897 ( 0.881 -0.873 2.610) 2.890 5.989 ( 1.342 -1.578 2.288) 3.087 6.319 ( -4.554 6.992 3.321) 8.981 6.426 ( -6.226 -2.170 1.105) 6.685 6.774 ( 7.062 2.286 -0.997) 7.489 6.893 ( 6.043 -4.048 -1.310) 7.390 7.104 ( -0.731 0.546 -0.700) 1.150 7.159 ( -0.959 -1.561 -0.079) 1.834 7.369 ( -0.930 -0.605 5.505) 5.616 7.410 ( 0.824 -2.707 4.690) 5.478 7.721 ( -0.870 -0.866 -5.147) 5.292 7.764 ( -1.295 -0.080 -0.658) 1.455 7.884 ( -0.293 1.597 -7.252) 7.432 7.962 ( -0.360 0.244 -5.649) 5.666 8.048 ( -2.281 -1.615 2.619) 3.830 8.152 ( -0.402 -0.275 5.015) 5.038 8.282 ( 0.283 0.151 5.536) 5.545 8.347 ( -1.665 -2.101 5.944) 6.521 8.584 ( 0.907 3.545 0.206) 3.665 8.689 ( -1.094 -5.440 1.087) 5.654 8.804 ( -4.483 2.050 -0.091) 4.931 8.831 ( -0.843 0.850 -1.408) 1.848 8.851 ( -6.032 1.808 1.086) 6.390 8.899 ( -3.878 0.438 1.428) 4.156 9.051 ( -1.508 -2.839 -1.021) 3.373 9.175 ( -0.206 -0.220 1.338) 1.372 9.261 ( -1.190 -1.497 -1.599) 2.493 9.298 ( -0.343 -3.103 -0.071) 3.123 9.517 ( 3.396 -0.135 3.589) 4.943 9.578 ( 0.530 -5.248 2.245) 5.732 9.878 ( 2.526 3.731 -3.562) 5.743 9.996 ( 2.282 -6.174 -5.087) 8.319 10.557 ( 2.119 2.832 0.897) 3.649 10.651 ( 3.765 -1.520 1.138) 4.217 10.960 ( -4.317 2.325 1.675) 5.182 11.061 ( -3.486 -1.005 2.031) 4.158 11.645 ( -0.066 0.634 0.160) 0.657 11.712 ( -0.507 0.165 2.812) 2.862 11.887 ( 1.294 2.759 -3.184) 4.407 11.961 ( 0.420 -2.964 -2.613) 3.974 12.307 ( 1.825 0.831 0.553) 2.080 12.323 ( 1.559 -0.208 0.191) 1.585 12.398 ( -0.941 2.421 -0.138) 2.601 12.447 ( -2.215 -1.835 -1.218) 3.123 13.529 ( 1.609 3.179 0.287) 3.574 13.549 ( 1.343 1.357 0.160) 1.916 13.631 ( -2.047 6.481 -1.159) 6.895 13.726 ( -4.700 -2.109 -3.060) 5.992 ======================= Grid point 73 (32/48) ======================= q-point: ( 0.43 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 0.041 0.844 -7.107) 7.157 1.291 ( 5.530 2.625 -0.717) 6.163 1.359 ( 1.738 3.064 1.798) 3.955 1.386 ( -0.147 1.550 -0.629) 1.679 1.433 ( 2.933 2.729 2.913) 4.953 1.477 ( 0.622 0.880 2.444) 2.671 1.622 ( -1.752 0.776 -0.783) 2.070 1.658 ( -2.120 1.681 -1.908) 3.311 1.774 ( 4.113 3.781 3.725) 6.715 1.859 ( 3.046 -2.513 0.770) 4.023 1.899 ( -1.474 0.669 2.121) 2.668 1.960 ( -2.541 -3.626 0.320) 4.439 2.792 ( -0.923 1.037 -3.630) 3.886 2.831 ( -3.466 0.460 -3.762) 5.136 2.977 ( 1.311 0.430 -9.924) 10.019 3.052 ( -0.331 -3.451 -8.699) 9.364 3.380 ( 2.148 2.454 5.466) 6.365 3.453 ( 1.224 -1.529 6.096) 6.403 3.557 ( 2.453 0.866 7.501) 7.939 3.617 ( -1.738 -1.960 8.842) 9.222 3.696 ( 1.773 5.817 4.069) 7.317 3.772 ( -2.697 3.454 6.098) 7.509 4.108 ( -0.869 -1.735 -1.934) 2.740 4.142 ( -3.837 -3.703 -1.996) 5.694 4.422 ( 2.044 0.285 -7.845) 8.112 4.645 ( 6.421 2.218 -9.779) 11.907 4.724 ( -0.887 0.975 -7.365) 7.482 4.810 ( -1.222 1.812 -1.963) 2.937 5.055 ( 0.015 2.243 6.483) 6.860 5.166 ( 2.220 -0.473 6.584) 6.965 5.321 ( 8.248 0.004 -3.999) 9.167 5.376 ( 4.392 -5.051 -1.846) 6.944 5.500 ( -5.691 0.284 -3.246) 6.558 5.619 ( 0.737 -1.650 -3.203) 3.678 5.761 ( -2.212 0.811 -3.749) 4.428 5.794 ( -1.100 0.008 -1.663) 1.994 5.927 ( 1.651 2.017 7.214) 7.670 6.051 ( 3.852 -0.652 7.272) 8.255 6.229 ( -3.453 3.880 0.387) 5.209 6.295 ( -5.840 -0.635 0.608) 5.906 6.896 ( 4.767 -0.960 -0.090) 4.864 6.990 ( 4.060 -2.379 1.301) 4.882 7.068 ( -3.034 0.180 1.220) 3.275 7.126 ( -2.071 -1.394 1.979) 3.186 7.372 ( 1.126 0.004 2.533) 2.772 7.428 ( 0.564 -0.216 4.262) 4.305 7.725 ( 0.976 0.077 -5.673) 5.756 7.745 ( -0.838 -0.994 -0.947) 1.608 7.873 ( -0.854 4.545 -7.919) 9.170 7.965 ( 0.822 -4.110 -8.057) 9.081 8.017 ( -1.019 -0.723 2.763) 3.032 8.156 ( 0.594 0.636 4.619) 4.701 8.282 ( -0.869 -0.058 8.325) 8.370 8.326 ( 0.176 -2.775 7.883) 8.359 8.606 ( 0.559 2.893 -1.242) 3.197 8.664 ( -1.412 0.476 -2.059) 2.542 8.730 ( -1.883 2.093 2.042) 3.478 8.756 ( -3.600 0.131 1.953) 4.097 8.777 ( -0.772 -1.599 1.879) 2.585 8.828 ( -4.198 -3.717 -0.516) 5.631 9.045 ( 0.448 -1.654 -4.449) 4.767 9.158 ( -0.351 -2.531 -3.589) 4.406 9.255 ( -0.332 1.081 2.713) 2.939 9.318 ( 1.362 -3.276 4.648) 5.848 9.537 ( 0.059 -1.795 0.713) 1.932 9.627 ( 2.220 -2.237 3.438) 4.664 9.911 ( 0.977 -0.259 -6.486) 6.564 10.015 ( 0.094 -4.347 -4.006) 5.912 10.595 ( 1.319 2.904 -0.240) 3.198 10.741 ( 5.617 -0.622 1.580) 5.868 10.858 ( -6.118 0.176 0.892) 6.185 11.003 ( -1.947 -0.323 3.153) 3.720 11.643 ( -0.070 0.596 0.692) 0.916 11.700 ( -0.426 0.403 3.144) 3.198 11.915 ( 1.248 0.933 -3.911) 4.210 11.958 ( -0.516 -0.737 -2.593) 2.745 12.343 ( 1.709 1.397 0.122) 2.211 12.354 ( 1.328 1.153 -0.177) 1.767 12.382 ( -0.460 0.563 -0.269) 0.775 12.405 ( -2.098 -0.896 -0.865) 2.440 13.561 ( 1.511 3.378 -0.212) 3.707 13.582 ( 2.224 1.482 -0.746) 2.775 13.596 ( -1.485 4.514 -0.423) 4.771 13.644 ( -3.645 0.261 -1.537) 3.965 ======================= Grid point 98 (33/48) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 0.000 0.000 16.127) 16.127 0.878 ( 0.000 0.000 19.140) 19.140 0.965 ( 0.000 0.000 -15.295) 15.295 1.102 ( 0.000 0.000 3.117) 3.117 1.199 ( 0.000 0.000 0.382) 0.382 1.257 ( 0.000 0.000 -2.494) 2.494 1.377 ( 0.000 0.000 6.773) 6.773 1.494 ( 0.000 0.000 2.445) 2.445 1.595 ( 0.000 0.000 -7.633) 7.633 1.607 ( 0.000 0.000 -6.782) 6.782 2.236 ( 0.000 0.000 3.927) 3.927 2.295 ( 0.000 0.000 -2.117) 2.117 2.821 ( 0.000 0.000 1.756) 1.756 2.837 ( 0.000 0.000 2.124) 2.124 2.849 ( 0.000 0.000 -1.112) 1.112 2.890 ( 0.000 0.000 -2.235) 2.235 3.133 ( 0.000 0.000 3.054) 3.054 3.204 ( 0.000 0.000 -3.458) 3.458 3.600 ( 0.000 0.000 7.003) 7.003 3.638 ( 0.000 0.000 6.247) 6.247 3.942 ( 0.000 0.000 8.164) 8.164 4.068 ( 0.000 0.000 -0.804) 0.804 4.115 ( 0.000 0.000 4.192) 4.192 4.154 ( 0.000 0.000 -5.438) 5.438 4.244 ( 0.000 0.000 -7.855) 7.855 4.249 ( 0.000 0.000 -4.251) 4.251 4.627 ( 0.000 0.000 -5.791) 5.791 4.657 ( 0.000 0.000 -4.908) 4.908 4.742 ( 0.000 0.000 -2.013) 2.013 4.755 ( 0.000 0.000 -2.308) 2.308 5.347 ( 0.000 0.000 5.016) 5.016 5.452 ( 0.000 0.000 -5.375) 5.375 5.769 ( 0.000 0.000 4.601) 4.601 5.775 ( 0.000 0.000 4.273) 4.273 5.796 ( 0.000 0.000 6.179) 6.179 5.901 ( 0.000 0.000 -4.458) 4.458 6.081 ( 0.000 0.000 -2.157) 2.157 6.096 ( 0.000 0.000 -3.644) 3.644 6.189 ( 0.000 0.000 7.075) 7.075 6.312 ( 0.000 0.000 -4.886) 4.886 6.792 ( 0.000 0.000 3.008) 3.008 6.855 ( 0.000 0.000 -3.207) 3.207 7.114 ( 0.000 0.000 3.814) 3.814 7.203 ( 0.000 0.000 -4.354) 4.354 7.606 ( 0.000 0.000 8.313) 8.313 7.641 ( 0.000 0.000 4.008) 4.008 7.721 ( 0.000 0.000 -3.995) 3.995 7.766 ( 0.000 0.000 -7.542) 7.542 8.060 ( 0.000 0.000 3.301) 3.301 8.113 ( 0.000 0.000 -1.802) 1.802 8.349 ( 0.000 0.000 -0.043) 0.043 8.350 ( 0.000 0.000 4.081) 4.081 8.365 ( 0.000 0.000 -2.060) 2.060 8.406 ( 0.000 0.000 -1.968) 1.968 8.579 ( 0.000 0.000 0.545) 0.545 8.602 ( 0.000 0.000 -0.947) 0.947 8.835 ( 0.000 0.000 7.581) 7.581 8.869 ( 0.000 0.000 0.383) 0.383 8.895 ( 0.000 0.000 -2.295) 2.295 8.952 ( 0.000 0.000 -2.238) 2.238 9.195 ( 0.000 0.000 0.711) 0.711 9.280 ( 0.000 0.000 -5.549) 5.549 9.308 ( 0.000 0.000 0.754) 0.754 9.312 ( 0.000 0.000 0.263) 0.263 9.633 ( 0.000 0.000 6.928) 6.928 9.787 ( 0.000 0.000 -8.163) 8.163 10.029 ( 0.000 0.000 3.187) 3.187 10.086 ( 0.000 0.000 -2.463) 2.463 10.660 ( 0.000 0.000 1.214) 1.214 10.685 ( 0.000 0.000 -1.278) 1.278 10.782 ( 0.000 0.000 10.204) 10.204 10.966 ( 0.000 0.000 -8.086) 8.086 11.559 ( 0.000 0.000 1.281) 1.281 11.585 ( 0.000 0.000 -1.250) 1.250 12.177 ( 0.000 0.000 2.858) 2.858 12.238 ( 0.000 0.000 -3.225) 3.225 12.247 ( 0.000 0.000 2.437) 2.437 12.274 ( 0.000 0.000 -0.872) 0.872 12.292 ( 0.000 0.000 3.635) 3.635 12.392 ( 0.000 0.000 -5.483) 5.483 13.343 ( 0.000 0.000 3.409) 3.409 13.344 ( 0.000 0.000 0.335) 0.335 13.351 ( 0.000 0.000 -0.381) 0.381 13.412 ( 0.000 0.000 -3.352) 3.352 ======================= Grid point 99 (34/48) ======================= q-point: ( 0.14 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 1.122 0.000 14.915) 14.957 0.784 ( -5.737 0.000 19.743) 20.559 0.962 ( -0.422 0.000 -14.822) 14.829 1.069 ( -4.929 0.000 -7.436) 8.921 1.173 ( -2.072 0.000 3.500) 4.067 1.281 ( 2.039 0.000 -4.629) 5.059 1.488 ( -0.640 0.000 2.128) 2.222 1.491 ( 11.106 0.000 9.440) 14.576 1.579 ( -1.859 0.000 -6.961) 7.205 1.664 ( 5.570 0.000 -4.013) 6.865 2.206 ( -3.028 0.000 3.683) 4.768 2.260 ( -3.356 0.000 -1.900) 3.856 2.806 ( -0.824 0.000 3.546) 3.640 2.849 ( 0.938 0.000 1.957) 2.170 2.858 ( 0.338 0.000 -1.899) 1.929 2.902 ( 1.270 0.000 -2.645) 2.934 3.197 ( 5.438 0.000 3.072) 6.246 3.282 ( 6.665 0.000 -4.783) 8.203 3.569 ( -2.479 0.000 8.991) 9.326 3.660 ( 0.784 0.000 3.463) 3.551 3.868 ( -4.048 0.000 7.499) 8.522 3.992 ( -9.083 0.000 2.238) 9.355 4.041 ( -2.452 0.000 -8.304) 8.658 4.119 ( -5.080 0.000 -7.520) 9.075 4.270 ( 6.926 0.000 6.180) 9.282 4.433 ( 10.411 0.000 -9.096) 13.825 4.623 ( 1.899 0.000 1.329) 2.318 4.729 ( 4.271 0.000 -6.834) 8.058 4.771 ( 3.798 0.000 0.748) 3.871 4.829 ( 7.168 0.000 -4.288) 8.353 5.314 ( -2.999 0.000 5.994) 6.702 5.450 ( -0.795 0.000 -7.374) 7.417 5.677 ( -6.458 0.000 7.763) 10.098 5.738 ( -3.100 0.000 2.310) 3.866 5.775 ( -1.550 0.000 6.207) 6.398 5.890 ( -0.960 0.000 -5.129) 5.218 6.059 ( -2.277 0.000 -0.530) 2.337 6.118 ( 0.233 0.000 -5.405) 5.410 6.156 ( -3.576 0.000 6.409) 7.339 6.266 ( -4.607 0.000 -4.390) 6.363 6.794 ( 1.517 0.000 5.691) 5.889 6.909 ( 4.421 0.000 -6.398) 7.777 7.142 ( 3.022 0.000 6.368) 7.049 7.262 ( 4.617 0.000 -4.894) 6.729 7.588 ( -1.280 0.000 8.338) 8.435 7.629 ( -1.350 0.000 3.294) 3.560 7.707 ( -1.340 0.000 -4.282) 4.487 7.753 ( -1.369 0.000 -7.891) 8.009 8.073 ( 0.775 0.000 3.160) 3.253 8.103 ( -1.781 0.000 0.108) 1.784 8.291 ( -5.496 0.000 3.649) 6.597 8.327 ( -0.778 0.000 1.017) 1.280 8.360 ( -5.260 0.000 -3.356) 6.240 8.386 ( 2.179 0.000 -4.535) 5.031 8.472 ( -6.360 0.000 6.068) 8.790 8.559 ( -2.635 0.000 -2.890) 3.911 8.794 ( -3.640 0.000 6.123) 7.123 8.900 ( 2.356 0.000 3.041) 3.847 8.904 ( -4.662 0.000 -3.925) 6.094 8.958 ( 4.168 0.000 -2.620) 4.923 9.161 ( -0.741 0.000 7.527) 7.563 9.338 ( 3.743 0.000 -8.924) 9.678 9.352 ( 3.009 0.000 0.542) 3.057 9.375 ( 3.711 0.000 -1.628) 4.052 9.676 ( 3.667 0.000 6.895) 7.810 9.832 ( 4.112 0.000 -8.426) 9.376 9.944 ( -5.163 0.000 7.244) 8.896 10.087 ( -1.644 0.000 -7.207) 7.392 10.694 ( 3.937 0.000 3.644) 5.365 10.773 ( 6.319 0.000 -4.857) 7.970 10.784 ( 0.298 0.000 10.173) 10.177 10.965 ( -0.184 0.000 -7.852) 7.855 11.564 ( 0.810 0.000 0.883) 1.198 11.585 ( 0.056 0.000 -1.083) 1.084 12.147 ( -9.970 0.000 8.753) 13.267 12.188 ( 1.108 0.000 3.074) 3.268 12.253 ( 0.486 0.000 -2.460) 2.508 12.253 ( -0.884 0.000 -1.139) 1.442 12.293 ( 0.220 0.000 -0.870) 0.898 12.335 ( -5.461 0.000 -6.899) 8.799 13.322 ( -1.544 0.000 1.371) 2.065 13.336 ( -0.679 0.000 3.209) 3.280 13.347 ( -0.591 0.000 -1.186) 1.325 13.402 ( -1.011 0.000 -3.220) 3.375 ======================= Grid point 100 (35/48) ======================= q-point: ( 0.29 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 2.133 0.000 11.072) 11.275 0.728 ( -0.025 0.000 11.283) 11.283 0.945 ( -1.363 0.000 -13.165) 13.235 0.967 ( -4.737 0.000 -10.431) 11.456 1.157 ( 1.198 0.000 6.302) 6.414 1.320 ( 2.333 0.000 -8.382) 8.700 1.463 ( -2.282 0.000 0.869) 2.442 1.519 ( -4.368 0.000 -5.080) 6.700 1.723 ( 11.329 0.000 6.790) 13.208 1.800 ( 8.185 0.000 -0.790) 8.223 2.129 ( -4.818 0.000 3.585) 6.006 2.180 ( -4.685 0.000 -1.719) 4.991 2.814 ( 0.672 0.000 3.179) 3.249 2.854 ( 0.670 0.000 -0.765) 1.017 2.856 ( -0.590 0.000 2.983) 3.041 2.936 ( 2.042 0.000 -4.600) 5.033 3.298 ( 4.229 0.000 1.586) 4.517 3.375 ( 2.123 0.000 -5.682) 6.066 3.493 ( -5.917 0.000 8.178) 10.094 3.634 ( -3.746 0.000 -1.531) 4.047 3.833 ( 0.046 0.000 9.404) 9.404 3.835 ( -6.020 0.000 4.683) 7.627 4.034 ( -1.752 0.000 -10.044) 10.196 4.041 ( 1.901 0.000 -10.066) 10.244 4.401 ( 6.186 0.000 9.402) 11.254 4.604 ( 7.120 0.000 -10.113) 12.368 4.676 ( 2.197 0.000 5.344) 5.778 4.784 ( 1.160 0.000 -3.322) 3.519 4.900 ( 9.542 0.000 5.983) 11.262 5.031 ( 13.662 0.000 -6.647) 15.193 5.251 ( -3.030 0.000 6.494) 7.166 5.411 ( -2.765 0.000 -9.228) 9.633 5.590 ( -1.847 0.000 9.529) 9.707 5.704 ( -0.128 0.000 -0.593) 0.607 5.764 ( 0.780 0.000 4.435) 4.503 5.873 ( -0.896 0.000 -5.576) 5.647 5.985 ( -5.109 0.000 0.561) 5.140 6.049 ( -7.483 0.000 5.067) 9.037 6.081 ( -3.789 0.000 -7.484) 8.388 6.139 ( -8.563 0.000 -3.728) 9.339 6.869 ( 6.318 0.000 7.147) 9.539 7.007 ( 5.750 0.000 -6.918) 8.996 7.208 ( 2.608 0.000 7.556) 7.993 7.319 ( 0.049 0.000 -3.104) 3.104 7.573 ( -0.291 0.000 7.309) 7.315 7.589 ( -2.390 0.000 3.406) 4.161 7.676 ( -1.765 0.000 -4.418) 4.758 7.718 ( -2.175 0.000 -6.771) 7.112 8.038 ( -2.897 0.000 2.696) 3.957 8.077 ( -1.056 0.000 -1.053) 1.491 8.186 ( -5.088 0.000 1.787) 5.392 8.217 ( -7.632 0.000 -1.051) 7.704 8.349 ( 2.705 0.000 3.943) 4.781 8.410 ( -1.367 0.000 6.129) 6.279 8.461 ( 4.960 0.000 -6.575) 8.236 8.521 ( -1.226 0.000 -4.638) 4.798 8.735 ( -1.329 0.000 4.189) 4.394 8.816 ( -3.029 0.000 -3.693) 4.776 8.924 ( -0.274 0.000 6.563) 6.569 9.019 ( 1.252 0.000 -2.875) 3.135 9.180 ( 2.128 0.000 11.242) 11.442 9.355 ( -3.053 0.000 2.041) 3.672 9.399 ( 2.453 0.000 -9.886) 10.186 9.411 ( 0.674 0.000 -3.634) 3.696 9.744 ( 3.076 0.000 7.318) 7.939 9.870 ( -2.796 0.000 8.231) 8.693 9.918 ( 4.298 0.000 -9.781) 10.684 10.049 ( -1.620 0.000 -9.487) 9.624 10.778 ( 4.181 0.000 4.146) 5.888 10.799 ( 1.278 0.000 9.326) 9.413 10.867 ( 2.909 0.000 -5.151) 5.916 10.954 ( -1.063 0.000 -6.300) 6.390 11.592 ( 1.181 0.000 0.211) 1.199 11.607 ( 3.762 0.000 -1.310) 3.983 11.933 ( -11.155 0.000 10.417) 15.262 12.124 ( -10.837 0.000 -8.480) 13.760 12.215 ( 1.511 0.000 3.386) 3.708 12.273 ( -0.866 0.000 0.766) 1.156 12.284 ( 1.554 0.000 -3.394) 3.733 12.302 ( 0.454 0.000 -1.814) 1.870 13.299 ( -0.757 0.000 1.850) 1.999 13.320 ( -0.979 0.000 2.727) 2.897 13.336 ( -0.384 0.000 -1.854) 1.893 13.377 ( -1.460 0.000 -2.893) 3.240 ======================= Grid point 101 (36/48) ======================= q-point: ( 0.43 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 1.721 0.000 5.465) 5.729 0.748 ( 0.850 0.000 2.862) 2.986 0.906 ( -1.326 0.000 -10.721) 10.803 0.914 ( -1.561 0.000 -11.340) 11.447 1.232 ( 6.421 0.000 5.717) 8.597 1.373 ( -7.166 0.000 1.343) 7.290 1.374 ( 3.223 0.000 -7.367) 8.041 1.439 ( -3.491 0.000 -4.612) 5.784 1.900 ( 7.517 0.000 5.338) 9.219 1.959 ( 7.720 0.000 -1.325) 7.833 2.026 ( -5.872 0.000 4.280) 7.266 2.084 ( -5.493 0.000 -1.787) 5.776 2.808 ( -0.028 0.000 5.481) 5.481 2.828 ( -1.832 0.000 5.578) 5.871 2.914 ( 4.062 0.000 -4.292) 5.910 2.961 ( -0.185 0.000 -7.226) 7.228 3.332 ( 0.036 0.000 1.804) 1.804 3.373 ( -4.989 0.000 6.083) 7.867 3.422 ( 4.207 0.000 -6.744) 7.948 3.527 ( -6.387 0.000 -8.914) 10.966 3.794 ( 1.072 0.000 12.146) 12.193 3.827 ( -1.379 0.000 11.258) 11.343 4.048 ( 1.931 0.000 -11.620) 11.779 4.069 ( 0.271 0.000 -11.301) 11.305 4.521 ( 6.785 0.000 10.329) 12.358 4.648 ( -5.343 0.000 8.488) 10.030 4.719 ( 5.066 0.000 -8.219) 9.654 4.784 ( -1.308 0.000 -3.109) 3.373 5.086 ( 8.106 0.000 10.754) 13.466 5.193 ( -3.724 0.000 8.587) 9.360 5.291 ( 10.431 0.000 -9.184) 13.898 5.377 ( -0.874 0.000 -9.557) 9.597 5.628 ( 6.526 0.000 6.446) 9.172 5.737 ( 4.170 0.000 -2.334) 4.778 5.786 ( -2.464 0.000 1.455) 2.862 5.821 ( -3.790 0.000 -0.282) 3.801 5.888 ( -4.353 0.000 1.632) 4.649 5.897 ( -7.723 0.000 1.331) 7.837 5.982 ( -3.967 0.000 -5.578) 6.845 6.002 ( -3.639 0.000 -7.897) 8.695 7.024 ( 9.295 0.000 6.086) 11.110 7.128 ( 6.749 0.000 -4.182) 7.940 7.186 ( -5.838 0.000 5.061) 7.726 7.253 ( -5.845 0.000 -1.233) 5.973 7.564 ( 0.046 0.000 5.001) 5.001 7.571 ( -0.180 0.000 6.030) 6.033 7.653 ( -0.093 0.000 -3.094) 3.095 7.676 ( -2.022 0.000 -3.997) 4.479 8.016 ( 0.801 0.000 2.276) 2.413 8.074 ( -5.198 0.000 2.242) 5.661 8.076 ( 1.462 0.000 -3.573) 3.861 8.124 ( -3.219 0.000 -2.855) 4.303 8.388 ( 0.892 0.000 5.924) 5.991 8.395 ( -0.331 0.000 5.758) 5.767 8.515 ( 0.533 0.000 -5.844) 5.869 8.523 ( 0.724 0.000 -7.111) 7.147 8.770 ( 4.722 0.000 4.215) 6.330 8.841 ( 5.828 0.000 -2.795) 6.463 8.875 ( -4.841 0.000 6.762) 8.317 8.974 ( -5.936 0.000 -3.351) 6.817 9.227 ( 2.606 0.000 10.507) 10.825 9.283 ( -3.489 0.000 6.522) 7.396 9.420 ( 0.625 0.000 -6.703) 6.732 9.427 ( 0.344 0.000 -8.646) 8.653 9.791 ( 1.944 0.000 8.111) 8.341 9.826 ( -1.908 0.000 8.694) 8.901 9.985 ( 2.692 0.000 -10.997) 11.321 10.023 ( -1.424 0.000 -10.741) 10.835 10.831 ( 1.824 0.000 6.209) 6.471 10.841 ( 1.791 0.000 3.157) 3.630 10.891 ( 0.594 0.000 -2.020) 2.105 10.923 ( -2.105 0.000 -3.171) 3.806 11.636 ( 3.810 0.000 3.295) 5.037 11.721 ( 8.043 0.000 -5.020) 9.481 11.747 ( -7.864 0.000 7.614) 10.946 11.907 ( -11.007 0.000 -8.138) 13.689 12.241 ( 1.203 0.000 3.269) 3.483 12.260 ( -0.731 0.000 2.491) 2.596 12.306 ( 0.692 0.000 -3.078) 3.155 12.310 ( 0.208 0.000 -2.420) 2.429 13.293 ( 0.132 0.000 1.955) 1.959 13.302 ( -0.757 0.000 2.236) 2.361 13.336 ( 0.389 0.000 -2.222) 2.256 13.351 ( -1.156 0.000 -2.528) 2.780 ======================= Grid point 105 (37/48) ======================= q-point: ( 0.00 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 0.000 14.588 8.801) 17.037 0.877 ( 0.000 0.933 15.129) 15.157 1.073 ( 0.000 7.745 -8.480) 11.485 1.107 ( 0.000 0.570 -0.836) 1.012 1.241 ( 0.000 4.537 -0.466) 4.561 1.282 ( 0.000 3.687 -1.725) 4.070 1.418 ( 0.000 3.146 6.231) 6.980 1.516 ( 0.000 2.091 2.088) 2.955 1.620 ( 0.000 0.790 -3.787) 3.868 1.640 ( 0.000 3.710 -6.370) 7.372 2.193 ( 0.000 -4.254 3.737) 5.662 2.252 ( 0.000 -4.014 -2.377) 4.665 2.790 ( 0.000 -1.810 1.054) 2.095 2.795 ( 0.000 -2.212 0.590) 2.289 2.885 ( 0.000 0.690 0.645) 0.945 2.888 ( 0.000 3.405 0.331) 3.421 3.215 ( 0.000 5.304 2.536) 5.880 3.239 ( 0.000 3.334 -0.377) 3.356 3.549 ( 0.000 -3.739 5.562) 6.702 3.609 ( 0.000 -3.630 1.511) 3.932 4.021 ( 0.000 7.532 8.483) 11.344 4.086 ( 0.000 -3.495 -1.604) 3.846 4.096 ( 0.000 2.689 -2.359) 3.577 4.185 ( 0.000 2.525 -5.214) 5.793 4.268 ( 0.000 2.182 5.568) 5.980 4.318 ( 0.000 5.874 -4.091) 7.158 4.545 ( 0.000 -5.812 -2.117) 6.186 4.616 ( 0.000 -0.905 -7.117) 7.174 4.791 ( 0.000 4.286 -3.656) 5.634 4.832 ( 0.000 3.525 -3.938) 5.285 5.262 ( 0.000 -7.696 2.702) 8.156 5.310 ( 0.000 -11.562 -0.987) 11.604 5.641 ( 0.000 -2.478 2.278) 3.366 5.673 ( 0.000 -4.219 -0.596) 4.261 5.901 ( 0.000 -2.784 3.209) 4.248 5.959 ( 0.000 2.993 0.660) 3.065 6.069 ( 0.000 -1.597 2.649) 3.093 6.161 ( 0.000 2.920 -4.880) 5.687 6.213 ( 0.000 3.149 5.082) 5.978 6.299 ( 0.000 0.889 -2.958) 3.089 6.735 ( 0.000 -3.848 4.087) 5.613 6.817 ( 0.000 -2.965 -4.085) 5.047 7.125 ( 0.000 0.366 3.123) 3.144 7.206 ( 0.000 -0.892 -4.508) 4.595 7.613 ( 0.000 0.671 8.062) 8.090 7.628 ( 0.000 -0.497 4.985) 5.009 7.731 ( 0.000 0.950 -4.632) 4.729 7.772 ( 0.000 0.260 -6.777) 6.782 7.927 ( 0.000 -8.997 1.929) 9.202 7.954 ( 0.000 -10.310 -0.595) 10.327 8.270 ( 0.000 -2.983 -0.794) 3.087 8.283 ( 0.000 -2.663 -2.424) 3.601 8.435 ( 0.000 0.686 4.489) 4.541 8.489 ( 0.000 1.295 -1.146) 1.729 8.597 ( 0.000 -0.771 2.028) 2.170 8.633 ( 0.000 2.764 -1.972) 3.396 8.830 ( 0.000 1.229 6.627) 6.740 8.913 ( 0.000 3.341 1.753) 3.773 8.937 ( 0.000 0.245 -1.856) 1.872 8.970 ( 0.000 5.271 -4.620) 7.010 9.152 ( 0.000 -3.399 0.652) 3.461 9.206 ( 0.000 -5.158 -2.442) 5.707 9.291 ( 0.000 -1.145 0.666) 1.325 9.311 ( 0.000 -0.836 -1.932) 2.106 9.637 ( 0.000 -0.110 6.110) 6.111 9.763 ( 0.000 -2.834 -5.457) 6.149 10.007 ( 0.000 -2.473 1.911) 3.125 10.018 ( 0.000 -6.147 0.971) 6.223 10.561 ( 0.000 -3.929 5.245) 6.554 10.642 ( 0.000 -3.067 -3.078) 4.345 10.880 ( 0.000 5.699 6.975) 9.007 11.017 ( 0.000 4.002 -6.397) 7.545 11.576 ( 0.000 1.548 1.942) 2.484 11.618 ( 0.000 2.644 -2.159) 3.413 12.035 ( 0.000 -7.425 4.978) 8.940 12.123 ( 0.000 -7.554 -3.853) 8.480 12.284 ( 0.000 1.205 0.800) 1.446 12.294 ( 0.000 0.928 -0.323) 0.983 12.344 ( 0.000 2.656 3.338) 4.266 12.437 ( 0.000 2.367 -5.479) 5.968 13.342 ( 0.000 2.357 1.375) 2.729 13.362 ( 0.000 3.083 -0.486) 3.121 13.440 ( 0.000 6.056 4.978) 7.839 13.577 ( 0.000 9.668 -9.241) 13.374 ======================= Grid point 106 (38/48) ======================= q-point: ( 0.14 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( -3.867 4.999 13.856) 15.230 0.929 ( 0.347 11.461 4.937) 12.484 1.015 ( -2.726 6.046 -4.921) 8.259 1.139 ( 0.122 6.013 -5.363) 8.058 1.226 ( -0.726 4.625 2.536) 5.324 1.317 ( 2.218 3.687 -4.696) 6.369 1.499 ( 6.835 1.299 5.179) 8.674 1.521 ( 1.021 2.478 3.161) 4.144 1.621 ( -1.208 3.102 -4.605) 5.683 1.659 ( 4.045 -0.179 -3.238) 5.185 2.165 ( -2.693 -3.863 3.564) 5.906 2.219 ( -3.059 -3.629 -2.092) 5.186 2.749 ( -1.576 -2.117 1.656) 3.116 2.771 ( -1.571 -1.876 -0.793) 2.572 2.954 ( 4.962 2.877 1.945) 6.057 2.986 ( 6.116 5.197 -0.741) 8.060 3.243 ( 2.772 3.330 2.172) 4.846 3.271 ( 2.740 -0.092 -0.297) 2.758 3.547 ( 0.247 -2.049 7.292) 7.578 3.634 ( 1.650 -2.460 0.375) 2.986 3.915 ( -6.713 4.501 4.157) 9.089 3.971 ( -9.050 0.892 -1.598) 9.234 4.042 ( -3.617 0.062 0.045) 3.618 4.191 ( -3.110 3.428 -8.940) 10.067 4.315 ( 4.281 3.643 5.895) 8.145 4.431 ( 6.941 -0.700 -4.838) 8.490 4.589 ( 5.725 -1.861 -0.497) 6.040 4.638 ( 3.817 -2.954 -2.712) 5.536 4.815 ( 3.555 0.313 -0.445) 3.596 4.892 ( 4.084 5.185 -5.715) 8.731 5.239 ( -1.443 -6.436 3.225) 7.342 5.311 ( -0.198 -10.437 -2.515) 10.738 5.638 ( -0.082 -0.425 2.975) 3.007 5.674 ( 0.108 -1.656 0.005) 1.659 5.864 ( -2.794 -0.948 2.571) 3.913 5.921 ( -3.366 1.969 -1.360) 4.130 6.044 ( -2.558 -1.362 4.226) 5.124 6.153 ( -1.879 0.304 -5.187) 5.526 6.192 ( -2.760 3.363 4.223) 6.063 6.273 ( -2.492 3.314 -3.340) 5.324 6.755 ( 2.723 -2.844 5.531) 6.790 6.866 ( 4.611 -3.204 -5.685) 7.991 7.149 ( 2.529 -0.066 5.454) 6.013 7.260 ( 4.177 -1.449 -5.131) 6.773 7.584 ( -2.137 -0.432 7.256) 7.576 7.617 ( -1.588 -0.378 4.799) 5.069 7.708 ( -1.976 0.454 -4.752) 5.166 7.753 ( -2.156 -0.488 -6.662) 7.020 7.935 ( 0.340 -8.223 1.140) 8.309 7.952 ( 0.133 -9.524 -0.137) 9.526 8.272 ( 0.011 -2.677 0.187) 2.684 8.290 ( -0.436 -2.156 -1.816) 2.852 8.364 ( -5.012 1.024 4.858) 7.055 8.449 ( -3.451 0.101 -3.027) 4.592 8.549 ( -2.508 3.982 3.886) 6.103 8.615 ( -1.959 4.327 -2.570) 5.401 8.806 ( -3.176 1.674 4.649) 5.874 8.880 ( -3.341 -0.376 -0.391) 3.385 8.936 ( 0.125 1.653 0.949) 1.910 8.984 ( 1.273 2.813 -2.765) 4.145 9.140 ( 0.084 -1.840 5.302) 5.613 9.257 ( 3.905 -5.212 -3.856) 7.568 9.315 ( 2.041 -3.537 0.488) 4.112 9.349 ( 2.350 -2.409 -4.606) 5.704 9.679 ( 3.439 -0.161 5.942) 6.867 9.797 ( 1.835 -3.624 -4.397) 5.986 9.925 ( -2.893 -2.204 4.979) 6.166 10.046 ( -0.455 -4.011 -5.978) 7.213 10.599 ( 3.413 -5.143 6.009) 8.614 10.677 ( 2.779 -3.595 -1.708) 4.854 10.905 ( 2.360 5.076 4.881) 7.427 11.016 ( -0.152 3.808 -5.614) 6.785 11.580 ( 0.653 1.497 1.408) 2.157 11.615 ( -0.193 2.608 -1.971) 3.274 11.998 ( -4.053 -6.725 6.330) 10.086 12.112 ( -1.705 -7.643 -4.988) 9.284 12.274 ( -0.917 1.519 1.673) 2.439 12.299 ( -0.001 1.603 -0.791) 1.787 12.318 ( -1.328 3.273 2.994) 4.630 12.409 ( -2.565 3.225 -5.563) 6.923 13.338 ( -0.253 2.877 1.452) 3.233 13.361 ( -0.031 3.232 -0.609) 3.289 13.425 ( -1.382 5.779 4.116) 7.228 13.538 ( -3.521 8.834 -7.237) 11.951 ======================= Grid point 107 (39/48) ======================= q-point: ( 0.29 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 3.459 5.816 7.661) 10.222 0.912 ( -0.993 8.561 -2.257) 8.909 0.991 ( -0.480 10.984 -1.235) 11.063 1.110 ( -2.763 9.022 -5.762) 11.056 1.225 ( 1.137 5.975 3.954) 7.254 1.352 ( 1.712 3.019 -7.180) 7.975 1.495 ( -2.284 2.606 1.115) 3.640 1.549 ( -3.539 2.612 -4.089) 6.005 1.712 ( 9.794 -0.717 5.781) 11.395 1.784 ( 8.253 -1.305 -1.251) 8.448 2.099 ( -4.081 -2.672 3.507) 6.008 2.149 ( -3.975 -2.725 -1.758) 5.131 2.739 ( -0.478 -2.519 0.730) 2.666 2.760 ( 1.537 -2.495 -1.150) 3.148 3.003 ( -1.087 3.637 2.352) 4.466 3.050 ( 0.172 7.102 -1.632) 7.289 3.300 ( 2.775 -0.539 1.867) 3.388 3.338 ( 4.458 -0.022 -0.324) 4.470 3.541 ( -1.600 3.204 5.701) 6.733 3.646 ( -0.526 -0.043 0.113) 0.540 3.785 ( -7.128 0.776 1.116) 7.256 3.858 ( -1.401 -1.261 4.332) 4.724 3.978 ( -3.275 0.180 -3.274) 4.634 4.123 ( -2.335 3.286 -10.878) 11.601 4.392 ( 4.256 -1.237 5.328) 6.930 4.520 ( 3.716 -5.929 -6.082) 9.271 4.742 ( 6.308 4.328 4.147) 8.702 4.780 ( 9.630 -0.626 3.603) 10.301 4.880 ( 1.518 -1.922 0.893) 2.607 4.986 ( 7.454 -1.539 -7.005) 10.344 5.249 ( 2.744 -0.886 1.810) 3.404 5.317 ( 2.392 -6.673 -3.950) 8.115 5.633 ( -0.534 2.249 4.829) 5.354 5.680 ( 0.590 1.002 1.194) 1.666 5.821 ( -1.734 -1.606 -0.109) 2.366 5.858 ( -2.853 0.409 -3.029) 4.181 5.972 ( -4.714 -0.559 3.843) 6.107 6.074 ( -5.997 -0.136 -4.099) 7.265 6.106 ( -5.916 3.826 2.691) 7.542 6.193 ( -5.636 5.774 -4.959) 9.471 6.854 ( 7.539 -1.188 6.674) 10.139 6.978 ( 6.810 -2.305 -5.682) 9.163 7.203 ( 2.189 -1.051 6.689) 7.116 7.310 ( -0.042 -2.029 -3.429) 3.985 7.552 ( -1.078 -1.651 5.877) 6.199 7.571 ( -2.783 -1.120 4.998) 5.829 7.666 ( -2.408 -0.141 -4.700) 5.283 7.697 ( -3.094 -1.904 -5.975) 6.993 7.929 ( -0.585 -6.972 1.349) 7.125 7.968 ( 1.399 -6.275 -2.360) 6.849 8.204 ( -5.761 -1.014 1.784) 6.115 8.229 ( -4.971 0.159 -0.741) 5.029 8.355 ( 2.968 0.535 4.799) 5.668 8.433 ( 0.676 0.291 0.050) 0.737 8.512 ( -1.460 4.700 0.353) 4.934 8.583 ( -0.433 3.822 -4.428) 5.866 8.744 ( -1.857 1.237 3.445) 4.104 8.806 ( -2.679 -0.392 -2.151) 3.458 8.936 ( -1.135 0.681 5.604) 5.758 9.014 ( 1.065 -0.441 -1.141) 1.622 9.150 ( 0.269 -2.446 7.791) 8.171 9.300 ( -0.213 -5.102 0.299) 5.115 9.342 ( -0.024 -3.956 -5.847) 7.059 9.376 ( 1.660 -2.945 -4.533) 5.655 9.731 ( 1.311 -1.512 5.054) 5.435 9.803 ( 0.669 -4.926 2.295) 5.475 9.920 ( 0.152 -1.120 -1.723) 2.061 10.043 ( 0.996 -1.340 -9.289) 9.438 10.658 ( 2.219 -6.395 6.591) 9.448 10.733 ( 3.101 -3.669 -0.697) 4.854 10.949 ( 1.547 3.270 2.152) 4.209 11.004 ( -1.108 3.184 -3.007) 4.518 11.604 ( 1.185 1.114 0.513) 1.705 11.630 ( 2.959 2.517 -1.996) 4.367 11.885 ( -7.086 -3.015 7.574) 10.801 12.036 ( -6.267 -5.394 -7.159) 10.937 12.258 ( -0.383 2.407 2.509) 3.498 12.294 ( 0.097 1.916 0.602) 2.010 12.315 ( 0.093 2.231 -0.323) 2.257 12.365 ( -1.463 3.520 -3.696) 5.310 13.336 ( 0.120 3.853 1.489) 4.132 13.362 ( 0.142 3.790 -0.448) 3.819 13.396 ( -1.404 5.174 2.123) 5.767 13.467 ( -3.451 6.912 -4.385) 8.883 ======================= Grid point 108 (40/48) ======================= q-point: ( 0.43 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 2.854 7.526 1.908) 8.273 0.922 ( 2.428 10.306 -1.501) 10.694 0.978 ( -0.871 9.722 -4.797) 10.876 1.041 ( -3.678 9.952 -6.697) 12.547 1.287 ( 5.261 4.993 4.093) 8.329 1.389 ( 1.539 2.078 -5.067) 5.689 1.412 ( -5.787 3.249 1.065) 6.721 1.484 ( -2.424 3.429 -4.407) 6.087 1.878 ( 7.209 -1.769 5.336) 9.142 1.941 ( 7.069 -1.529 -1.339) 7.356 2.010 ( -5.067 -1.468 3.951) 6.591 2.069 ( -4.537 -1.511 -1.937) 5.160 2.733 ( 0.024 -2.566 4.276) 4.987 2.828 ( 5.148 -1.986 -2.608) 6.103 2.931 ( -5.013 -0.009 -0.292) 5.021 3.005 ( -3.427 2.076 -5.287) 6.634 3.352 ( 2.486 3.330 4.846) 6.383 3.420 ( 2.033 4.710 3.934) 6.465 3.509 ( 0.829 6.223 -3.849) 7.364 3.593 ( -5.230 5.058 -8.082) 10.875 3.719 ( 0.413 -4.070 11.861) 12.547 3.839 ( -1.821 -0.243 10.474) 10.634 3.953 ( 1.305 -4.938 -8.017) 9.506 4.084 ( -2.144 -0.225 -11.776) 11.972 4.485 ( 4.362 -1.857 3.525) 5.908 4.590 ( 2.938 -6.886 -4.794) 8.890 4.732 ( -3.938 2.905 10.248) 11.357 4.918 ( 1.968 4.207 -0.243) 4.651 4.940 ( 4.277 -2.699 2.410) 5.603 5.116 ( 4.229 -8.948 -9.437) 13.675 5.311 ( 2.877 4.306 8.344) 9.820 5.459 ( 9.553 1.548 -6.252) 11.521 5.643 ( 2.717 0.491 5.037) 5.744 5.694 ( 1.302 -1.708 1.198) 2.459 5.761 ( -5.023 -3.740 0.035) 6.263 5.816 ( -2.957 -2.316 -1.934) 4.225 5.866 ( -5.618 1.011 -0.509) 5.731 5.948 ( -5.077 3.826 -5.728) 8.558 6.002 ( -3.148 6.042 3.625) 7.717 6.106 ( -2.447 5.364 -5.976) 8.395 7.026 ( 9.660 -0.028 5.718) 11.226 7.115 ( 6.902 -1.100 -2.629) 7.467 7.186 ( -4.811 -0.643 4.317) 6.496 7.248 ( -5.624 -1.182 -1.029) 5.839 7.530 ( -0.376 -2.533 5.347) 5.929 7.544 ( -0.605 -2.217 5.221) 5.704 7.623 ( -1.401 -1.423 -3.091) 3.680 7.654 ( -1.254 -2.098 -5.643) 6.150 7.923 ( 0.004 -5.887 2.547) 6.414 8.005 ( 2.139 -4.085 -4.930) 6.750 8.101 ( -4.178 0.444 2.551) 4.915 8.158 ( -1.973 1.155 -2.703) 3.540 8.391 ( 0.288 0.764 4.364) 4.440 8.444 ( 0.806 2.383 5.819) 6.340 8.483 ( -1.241 0.999 -2.692) 3.128 8.595 ( 0.435 2.729 -6.592) 7.148 8.767 ( 4.083 -0.052 4.052) 5.752 8.829 ( 4.593 -0.836 -0.470) 4.692 8.880 ( -3.902 0.028 4.560) 6.002 8.973 ( -5.717 -0.567 -3.267) 6.609 9.151 ( 0.229 -5.875 9.329) 11.027 9.281 ( -0.976 -0.393 5.745) 5.841 9.329 ( -0.314 -6.684 -7.364) 9.950 9.412 ( 1.199 -2.022 -6.878) 7.269 9.738 ( 0.027 -3.641 5.359) 6.479 9.839 ( 2.113 -1.303 6.666) 7.113 9.903 ( -1.438 -3.609 -6.198) 7.315 10.068 ( 0.902 0.306 -11.546) 11.586 10.684 ( 0.653 -6.627 6.998) 9.660 10.790 ( 2.299 -4.035 -3.445) 5.782 10.944 ( -1.516 1.759 3.718) 4.384 10.990 ( -0.148 2.844 -0.896) 2.985 11.634 ( 2.146 0.500 3.649) 4.263 11.725 ( 5.189 0.915 -3.096) 6.112 11.762 ( -3.806 0.977 3.553) 5.298 11.892 ( -7.794 -0.856 -7.205) 10.649 12.258 ( 0.220 1.860 2.527) 3.146 12.299 ( 0.146 2.382 2.194) 3.242 12.313 ( -0.083 1.564 -2.173) 2.679 12.353 ( -0.142 2.308 -2.467) 3.381 13.343 ( 0.541 4.740 1.644) 5.046 13.361 ( -0.500 4.916 1.759) 5.245 13.383 ( 0.507 4.333 -1.681) 4.675 13.412 ( -2.192 5.204 -2.705) 6.261 ======================= Grid point 112 (41/48) ======================= q-point: ( 0.00 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 0.000 5.099 10.271) 11.467 1.060 ( 0.000 3.342 -0.270) 3.353 1.199 ( 0.000 8.563 -0.164) 8.564 1.204 ( 0.000 4.617 -1.129) 4.753 1.392 ( 0.000 7.870 -1.393) 7.992 1.403 ( 0.000 5.203 1.904) 5.540 1.475 ( 0.000 2.358 0.834) 2.501 1.553 ( 0.000 0.385 1.254) 1.312 1.642 ( 0.000 2.266 0.737) 2.383 1.721 ( 0.000 3.525 -5.068) 6.173 2.070 ( 0.000 -6.710 3.581) 7.606 2.138 ( 0.000 -6.415 -3.374) 7.248 2.768 ( 0.000 -0.398 1.726) 1.771 2.772 ( 0.000 -0.149 1.189) 1.199 2.933 ( 0.000 3.692 2.881) 4.683 2.998 ( 0.000 5.827 -3.098) 6.599 3.311 ( 0.000 4.088 7.682) 8.702 3.349 ( 0.000 7.718 2.887) 8.240 3.498 ( 0.000 0.261 -1.901) 1.919 3.502 ( 0.000 -5.309 -1.822) 5.613 3.941 ( 0.000 -8.384 -0.832) 8.425 4.016 ( 0.000 -8.241 -8.152) 11.592 4.218 ( 0.000 5.812 10.263) 11.794 4.314 ( 0.000 2.600 7.167) 7.624 4.371 ( 0.000 7.653 3.791) 8.541 4.436 ( 0.000 1.289 -3.936) 4.142 4.511 ( 0.000 7.798 -3.252) 8.449 4.591 ( 0.000 0.341 -2.975) 2.994 4.868 ( 0.000 0.960 -1.645) 1.905 4.875 ( 0.000 1.660 -5.219) 5.477 5.123 ( 0.000 -3.256 0.983) 3.402 5.127 ( 0.000 -1.663 -1.987) 2.591 5.606 ( 0.000 -3.430 -0.051) 3.431 5.631 ( 0.000 -0.725 -2.142) 2.261 5.806 ( 0.000 -4.914 2.894) 5.703 5.890 ( 0.000 -6.012 -4.609) 7.575 6.023 ( 0.000 -4.134 4.892) 6.405 6.088 ( 0.000 -6.985 -1.660) 7.179 6.331 ( 0.000 6.694 4.847) 8.264 6.405 ( 0.000 6.311 -2.888) 6.941 6.667 ( 0.000 -2.590 3.266) 4.168 6.745 ( 0.000 -3.832 -4.453) 5.875 7.110 ( 0.000 -1.742 0.762) 1.902 7.146 ( 0.000 -3.894 -2.780) 4.785 7.605 ( 0.000 -3.561 5.563) 6.605 7.606 ( 0.000 -2.677 6.877) 7.379 7.747 ( 0.000 -0.908 -5.367) 5.443 7.757 ( 0.000 -1.157 -3.403) 3.594 7.807 ( 0.000 0.399 0.579) 0.703 7.831 ( 0.000 0.084 -2.683) 2.684 8.227 ( 0.000 -1.152 -0.355) 1.205 8.228 ( 0.000 -2.264 -0.986) 2.469 8.407 ( 0.000 -2.599 3.426) 4.300 8.449 ( 0.000 -3.898 -0.840) 3.988 8.592 ( 0.000 0.774 4.677) 4.740 8.670 ( 0.000 1.612 -2.406) 2.896 8.855 ( 0.000 0.318 2.575) 2.594 8.911 ( 0.000 -2.011 -2.120) 2.922 8.983 ( 0.000 0.674 3.623) 3.685 9.051 ( 0.000 -2.660 -2.674) 3.772 9.129 ( 0.000 0.552 0.237) 0.600 9.149 ( 0.000 6.921 -2.069) 7.224 9.280 ( 0.000 0.450 0.153) 0.475 9.293 ( 0.000 -0.397 -0.921) 1.003 9.615 ( 0.000 -2.051 3.167) 3.773 9.645 ( 0.000 -8.202 3.326) 8.851 9.883 ( 0.000 -5.517 -0.348) 5.528 9.915 ( 0.000 -5.996 -1.286) 6.132 10.535 ( 0.000 0.612 3.060) 3.121 10.591 ( 0.000 -1.525 -2.573) 2.991 10.999 ( 0.000 5.480 5.906) 8.057 11.101 ( 0.000 3.447 -4.183) 5.420 11.618 ( 0.000 2.222 2.509) 3.352 11.672 ( 0.000 2.028 -2.501) 3.220 11.916 ( 0.000 -3.880 2.689) 4.721 11.978 ( 0.000 -5.735 -3.089) 6.514 12.297 ( 0.000 -0.093 0.715) 0.721 12.303 ( 0.000 -0.198 0.026) 0.200 12.391 ( 0.000 2.195 2.870) 3.613 12.469 ( 0.000 0.689 -4.588) 4.639 13.426 ( 0.000 4.912 1.421) 5.113 13.455 ( 0.000 5.081 -1.407) 5.272 13.566 ( 0.000 5.442 5.864) 8.000 13.721 ( 0.000 3.566 -9.734) 10.367 ======================= Grid point 113 (42/48) ======================= q-point: ( 0.14 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( -1.588 8.330 10.198) 13.264 1.053 ( -0.968 4.107 -5.617) 7.025 1.223 ( 2.565 7.283 2.220) 8.034 1.260 ( 2.306 5.139 -0.249) 5.638 1.351 ( -0.703 6.334 2.722) 6.929 1.432 ( 1.036 5.728 -5.129) 7.759 1.533 ( 4.840 1.556 2.222) 5.548 1.561 ( 0.808 0.294 3.208) 3.321 1.659 ( 2.446 2.424 -0.545) 3.486 1.703 ( -1.590 3.403 -4.182) 5.621 2.058 ( -1.075 -5.681 3.593) 6.807 2.120 ( -1.728 -5.543 -2.891) 6.486 2.752 ( -0.777 2.009 1.317) 2.525 2.773 ( -1.141 1.646 -0.788) 2.152 2.984 ( 3.722 0.100 2.821) 4.671 3.043 ( 3.631 0.024 -2.418) 4.362 3.301 ( 0.490 3.603 5.638) 6.709 3.354 ( 0.354 7.819 1.104) 7.905 3.482 ( 2.286 -3.598 4.886) 6.484 3.584 ( 3.965 -1.279 -4.405) 6.063 3.937 ( -1.124 -5.379 -0.355) 5.506 3.991 ( -4.139 -2.485 -4.450) 6.565 4.102 ( -6.857 7.897 8.867) 13.711 4.243 ( -4.091 1.894 -3.261) 5.564 4.367 ( -1.005 -1.116 3.179) 3.516 4.445 ( -3.809 2.902 -4.158) 6.342 4.608 ( 8.595 4.333 -1.489) 9.740 4.639 ( 6.806 2.764 -3.068) 7.960 4.803 ( 0.420 -0.506 6.765) 6.797 4.970 ( 3.195 1.013 -7.316) 8.047 5.116 ( 1.184 -3.182 2.473) 4.200 5.180 ( 3.642 1.124 -4.167) 5.647 5.620 ( 1.187 -3.182 1.555) 3.735 5.664 ( 2.390 -0.680 -2.296) 3.383 5.797 ( -0.616 -3.801 1.833) 4.264 5.860 ( -2.575 -5.442 -3.926) 7.188 6.001 ( -2.008 -3.396 5.101) 6.449 6.074 ( -1.472 -5.882 -2.116) 6.423 6.317 ( -1.899 7.306 5.048) 9.081 6.402 ( -1.084 6.691 -3.715) 7.730 6.699 ( 3.827 -2.387 4.475) 6.354 6.796 ( 4.932 -3.575 -5.050) 7.913 7.123 ( 1.412 -2.190 2.318) 3.487 7.183 ( 2.782 -4.782 -3.385) 6.486 7.562 ( -2.963 -2.686 5.794) 7.040 7.597 ( -1.659 -2.678 5.643) 6.463 7.708 ( -3.071 -1.358 -4.612) 5.705 7.746 ( -1.434 0.685 -3.920) 4.230 7.815 ( 0.143 -1.743 0.155) 1.756 7.842 ( 1.104 -0.347 -2.720) 2.956 8.212 ( -1.048 -2.592 1.878) 3.368 8.249 ( 0.787 -1.684 -1.399) 2.327 8.360 ( -3.340 -0.811 3.918) 5.212 8.419 ( -1.572 -2.379 -1.762) 3.352 8.589 ( -0.605 1.183 5.087) 5.258 8.686 ( 0.417 2.538 -3.710) 4.515 8.836 ( -1.939 0.269 1.351) 2.379 8.869 ( -3.938 -1.281 -1.675) 4.467 8.981 ( -0.805 1.288 4.608) 4.852 9.027 ( -2.096 -0.802 0.179) 2.251 9.111 ( -0.147 -0.332 1.219) 1.272 9.185 ( 0.958 0.344 -4.229) 4.350 9.262 ( -0.148 -0.712 0.837) 1.109 9.298 ( 0.374 -1.257 -2.050) 2.434 9.647 ( 2.702 -4.020 4.707) 6.754 9.680 ( 1.350 -6.115 1.363) 6.409 9.850 ( -0.758 -4.167 1.655) 4.547 9.938 ( 1.394 -5.620 -5.715) 8.136 10.551 ( 1.582 -0.019 4.173) 4.463 10.619 ( 2.424 -1.794 -2.453) 3.887 11.002 ( 0.162 4.262 5.275) 6.784 11.091 ( -1.144 2.815 -3.450) 4.598 11.623 ( 0.613 2.351 2.139) 3.237 11.675 ( 0.439 2.654 -2.555) 3.710 11.893 ( -2.243 -3.327 3.515) 5.334 11.974 ( -0.637 -5.182 -4.111) 6.645 12.296 ( 0.097 0.484 1.126) 1.229 12.311 ( 0.501 -0.105 -0.331) 0.609 12.379 ( -0.954 2.396 2.579) 3.647 12.450 ( -1.758 0.886 -4.222) 4.659 13.430 ( 0.408 5.105 1.298) 5.284 13.457 ( 0.244 5.173 -1.393) 5.363 13.550 ( -1.515 5.545 5.093) 7.680 13.682 ( -3.617 4.182 -8.175) 9.870 ======================= Grid point 114 (43/48) ======================= q-point: ( 0.29 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 3.364 8.989 6.743) 11.730 1.049 ( 0.711 6.527 -5.928) 8.846 1.237 ( 0.004 7.587 1.424) 7.719 1.289 ( 0.406 7.228 -0.642) 7.268 1.364 ( 1.092 5.791 1.930) 6.201 1.444 ( 0.547 5.201 -4.975) 7.218 1.543 ( -1.752 1.174 2.012) 2.915 1.607 ( -1.448 2.169 -2.621) 3.698 1.715 ( 5.982 1.751 3.276) 7.042 1.763 ( 7.394 -0.200 -1.303) 7.510 2.031 ( -1.943 -3.391 3.320) 5.127 2.077 ( -2.627 -3.924 -1.666) 5.008 2.732 ( -1.664 1.472 -0.362) 2.251 2.757 ( 0.874 2.116 -2.541) 3.420 2.987 ( -4.072 -4.110 2.202) 6.191 3.058 ( -2.639 -4.900 -4.612) 7.228 3.370 ( 6.084 4.639 6.355) 9.946 3.415 ( 5.570 7.859 2.692) 10.002 3.550 ( 4.409 -1.985 5.955) 7.671 3.639 ( 1.705 -0.217 -3.225) 3.655 3.844 ( -7.203 2.856 2.234) 8.064 3.883 ( -5.121 1.291 -0.405) 5.297 4.010 ( -4.493 4.190 2.770) 6.739 4.185 ( -3.976 2.827 -9.427) 10.615 4.366 ( 2.881 -0.365 -0.489) 2.945 4.406 ( 1.351 -4.213 -3.312) 5.527 4.697 ( 0.572 -5.349 4.362) 6.925 4.789 ( 5.314 -2.933 -1.457) 6.242 4.916 ( 9.529 7.598 3.341) 12.637 5.017 ( 3.424 3.285 -5.890) 7.563 5.188 ( 6.983 -2.537 3.412) 8.176 5.266 ( 5.863 1.473 -4.715) 7.666 5.626 ( -0.960 -3.979 2.942) 5.041 5.680 ( -1.148 -3.512 -1.820) 4.119 5.785 ( -1.368 -0.499 0.483) 1.534 5.813 ( -2.464 -2.331 -2.298) 4.097 5.965 ( -1.117 -0.408 3.995) 4.168 6.040 ( -1.450 -2.334 -3.016) 4.080 6.246 ( -5.375 7.842 4.830) 10.664 6.335 ( -5.813 6.569 -4.046) 9.660 6.823 ( 8.684 -1.902 5.159) 10.278 6.922 ( 7.807 -3.207 -4.402) 9.519 7.153 ( 1.293 -3.088 3.641) 4.947 7.219 ( 0.550 -5.225 -2.474) 5.807 7.513 ( -2.082 -2.289 5.367) 6.195 7.556 ( -2.399 -0.715 5.891) 6.400 7.647 ( -2.978 -1.722 -5.252) 6.279 7.699 ( -3.344 2.251 -5.495) 6.815 7.814 ( 0.118 -3.463 1.574) 3.806 7.873 ( 2.090 -2.547 -4.339) 5.448 8.168 ( -3.373 -1.738 3.456) 5.133 8.220 ( -3.215 -0.541 -0.965) 3.400 8.358 ( 3.108 -0.174 4.504) 5.475 8.425 ( 1.707 -1.094 -1.051) 2.284 8.572 ( -0.877 1.335 2.810) 3.232 8.653 ( -3.518 3.001 -4.255) 6.284 8.782 ( -2.931 1.651 1.686) 3.763 8.810 ( -1.542 0.326 -0.921) 1.826 8.939 ( -3.654 -0.802 6.143) 7.192 8.989 ( -1.459 -2.429 2.585) 3.836 9.101 ( -2.448 -2.116 0.054) 3.236 9.171 ( -1.249 -5.400 -3.995) 6.832 9.277 ( 0.727 -1.918 0.175) 2.058 9.324 ( 2.700 -1.520 -2.971) 4.292 9.667 ( -0.710 -4.546 3.467) 5.761 9.710 ( 3.052 -2.981 1.122) 4.412 9.855 ( 0.119 -4.421 1.528) 4.679 9.975 ( 2.205 -4.785 -8.219) 9.762 10.586 ( 1.748 -0.667 5.457) 5.769 10.672 ( 2.954 -1.994 -2.740) 4.496 10.993 ( -1.398 1.455 4.362) 4.806 11.057 ( -2.165 1.624 -1.831) 3.268 11.640 ( 1.063 2.173 2.102) 3.205 11.700 ( 2.440 3.455 -3.005) 5.189 11.838 ( -3.325 -1.377 4.275) 5.588 11.944 ( -2.547 -3.287 -5.617) 6.989 12.301 ( 0.394 1.648 1.350) 2.167 12.320 ( 0.558 0.648 -0.079) 0.858 12.364 ( -0.506 1.961 1.230) 2.369 12.412 ( -1.988 1.056 -3.041) 3.784 13.443 ( 0.979 5.539 0.953) 5.705 13.465 ( 0.621 5.332 -1.214) 5.503 13.518 ( -1.661 5.717 3.321) 6.817 13.603 ( -4.153 5.048 -5.177) 8.339 ======================= Grid point 115 (44/48) ======================= q-point: ( 0.43 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 1.055 4.812 3.246) 5.900 1.092 ( 3.280 7.145 -6.481) 10.189 1.230 ( -1.301 10.739 0.522) 10.830 1.276 ( -0.790 10.260 -2.976) 10.712 1.401 ( 3.066 4.682 3.712) 6.716 1.461 ( 0.004 4.038 -0.050) 4.038 1.493 ( -2.222 4.120 -1.575) 4.939 1.555 ( -2.499 2.906 -3.881) 5.454 1.846 ( 6.048 -0.848 4.746) 7.734 1.904 ( 6.084 -1.865 -1.513) 6.541 1.974 ( -3.754 -1.631 3.566) 5.428 2.023 ( -3.012 -2.612 -1.386) 4.221 2.715 ( -0.015 0.561 1.669) 1.761 2.802 ( 3.279 -0.403 -5.597) 6.499 2.882 ( -5.152 -4.107 1.643) 6.790 2.982 ( -3.724 -3.794 -7.195) 8.947 3.466 ( 2.894 4.797 7.420) 9.298 3.526 ( 5.185 5.300 4.960) 8.921 3.615 ( 0.566 2.867 1.059) 3.108 3.662 ( 0.642 1.647 -1.461) 2.293 3.717 ( -3.471 3.250 4.636) 6.641 3.847 ( -0.856 2.168 7.739) 8.082 3.923 ( -2.030 2.337 -5.966) 6.721 4.094 ( -4.315 1.677 -9.812) 10.850 4.449 ( 2.610 -5.015 -1.321) 5.806 4.461 ( 3.890 -1.390 -4.074) 5.802 4.665 ( -2.551 -5.379 6.766) 9.012 4.830 ( 0.162 -7.813 -5.796) 9.730 5.036 ( 2.901 6.196 2.523) 7.292 5.124 ( 4.961 6.682 -4.828) 9.622 5.336 ( 5.735 -1.381 6.617) 8.865 5.434 ( 9.957 -2.540 -2.713) 10.628 5.594 ( -1.359 -5.449 3.179) 6.453 5.642 ( -1.589 -3.129 -0.399) 3.532 5.715 ( -5.425 -2.138 -1.767) 6.093 5.750 ( -3.745 -0.764 -3.415) 5.125 5.953 ( -0.507 5.533 4.908) 7.414 6.048 ( 2.161 4.495 -4.101) 6.457 6.141 ( -4.357 6.692 3.506) 8.721 6.218 ( -4.750 5.079 -3.674) 7.865 7.002 ( 8.951 -2.825 4.750) 10.520 7.073 ( 7.287 -3.530 -1.946) 8.328 7.144 ( -3.139 -2.640 3.707) 5.528 7.192 ( -3.557 -3.140 -0.640) 4.788 7.477 ( -1.138 -2.202 5.593) 6.117 7.519 ( -1.223 0.386 5.536) 5.682 7.606 ( -0.968 -1.895 -6.785) 7.111 7.636 ( -2.503 2.488 -5.747) 6.744 7.821 ( 0.426 -3.637 2.551) 4.463 7.912 ( 1.506 -4.351 -6.366) 7.857 8.107 ( -2.273 0.282 4.125) 4.718 8.172 ( -1.378 0.637 -1.884) 2.420 8.410 ( 0.879 0.793 4.906) 5.046 8.466 ( 3.143 0.384 1.375) 3.452 8.536 ( -3.538 2.151 1.252) 4.325 8.613 ( 0.038 -0.668 -3.739) 3.798 8.771 ( 2.097 0.190 3.264) 3.884 8.813 ( 1.801 -0.332 1.182) 2.180 8.859 ( -3.556 -2.292 3.133) 5.264 8.927 ( -5.835 -4.023 -0.991) 7.156 9.042 ( -1.456 -3.574 3.275) 5.061 9.167 ( 0.235 -7.180 -6.563) 9.730 9.288 ( 0.475 0.810 3.740) 3.856 9.375 ( 1.747 -1.061 -3.968) 4.463 9.656 ( -0.339 -3.655 5.038) 6.234 9.776 ( 3.491 -3.146 -1.945) 5.086 9.836 ( -2.113 -3.853 2.376) 4.995 10.005 ( 0.756 -5.623 -9.679) 11.219 10.611 ( 0.751 -0.412 6.422) 6.479 10.726 ( 2.165 -1.995 -4.856) 5.679 10.950 ( -2.197 -0.364 5.570) 5.999 11.022 ( -1.138 0.400 -1.331) 1.796 11.663 ( 1.108 1.835 4.150) 4.671 11.756 ( 1.605 1.506 0.752) 2.326 11.787 ( -0.304 1.453 -1.883) 2.398 11.883 ( -3.352 -0.128 -5.840) 6.735 12.309 ( 0.344 2.620 1.491) 3.034 12.335 ( 0.954 1.250 0.258) 1.593 12.354 ( -0.800 1.611 -0.158) 1.806 12.383 ( -0.810 0.520 -1.846) 2.082 13.465 ( 1.136 5.859 0.813) 6.023 13.482 ( 0.558 5.760 0.210) 5.791 13.493 ( -0.164 5.516 0.141) 5.520 13.533 ( -3.026 5.428 -2.726) 6.786 ======================= Grid point 119 (45/48) ======================= q-point: ( 0.00 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 0.000 5.200 2.454) 5.750 1.105 ( 0.000 0.935 -2.135) 2.331 1.282 ( 0.000 3.126 3.737) 4.873 1.331 ( 0.000 1.045 0.505) 1.160 1.432 ( 0.000 1.533 6.729) 6.901 1.475 ( 0.000 -0.208 0.851) 0.876 1.532 ( 0.000 1.417 -1.674) 2.193 1.547 ( 0.000 -0.504 0.791) 0.938 1.729 ( 0.000 5.378 0.609) 5.412 1.787 ( 0.000 1.869 -3.684) 4.131 1.950 ( 0.000 -3.142 1.018) 3.303 2.002 ( 0.000 -6.018 -3.797) 7.116 2.768 ( 0.000 0.179 1.768) 1.777 2.771 ( 0.000 -0.056 1.555) 1.556 3.015 ( 0.000 3.560 2.106) 4.137 3.062 ( 0.000 -0.159 -2.103) 2.109 3.363 ( 0.000 0.853 5.778) 5.841 3.394 ( 0.000 -2.740 2.650) 3.812 3.597 ( 0.000 12.098 0.150) 12.099 3.629 ( 0.000 11.283 -2.380) 11.531 3.787 ( 0.000 -5.832 -0.743) 5.879 3.848 ( 0.000 -7.280 -5.849) 9.339 4.155 ( 0.000 -7.857 0.953) 7.915 4.159 ( 0.000 -10.149 -0.349) 10.155 4.477 ( 0.000 2.079 2.625) 3.349 4.479 ( 0.000 1.852 2.627) 3.215 4.687 ( 0.000 4.453 2.950) 5.342 4.709 ( 0.000 4.189 1.367) 4.407 4.894 ( 0.000 4.352 3.367) 5.503 4.954 ( 0.000 3.334 -1.516) 3.662 5.178 ( 0.000 8.636 0.031) 8.636 5.212 ( 0.000 6.929 -5.079) 8.591 5.485 ( 0.000 -7.507 -1.142) 7.593 5.523 ( 0.000 -9.708 -3.648) 10.370 5.740 ( 0.000 -0.856 -0.127) 0.866 5.781 ( 0.000 -4.186 -3.803) 5.656 5.937 ( 0.000 -2.030 0.853) 2.202 5.959 ( 0.000 -3.964 -1.372) 4.195 6.453 ( 0.000 4.558 3.511) 5.753 6.497 ( 0.000 1.361 -0.802) 1.579 6.631 ( 0.000 -0.159 1.135) 1.147 6.668 ( 0.000 -3.086 -2.474) 3.955 7.074 ( 0.000 -1.053 -0.989) 1.444 7.082 ( 0.000 -1.850 -1.759) 2.553 7.515 ( 0.000 -2.854 3.934) 4.860 7.522 ( 0.000 -3.319 3.705) 4.974 7.741 ( 0.000 0.462 -2.146) 2.196 7.751 ( 0.000 -0.260 -2.180) 2.196 7.860 ( 0.000 2.270 -1.014) 2.486 7.868 ( 0.000 1.539 -1.954) 2.488 8.202 ( 0.000 -0.158 1.262) 1.271 8.212 ( 0.000 -0.665 0.679) 0.951 8.362 ( 0.000 -1.020 1.747) 2.023 8.376 ( 0.000 -2.321 0.278) 2.338 8.631 ( 0.000 2.954 2.999) 4.210 8.688 ( 0.000 -1.021 -1.842) 2.106 8.845 ( 0.000 -0.520 0.619) 0.809 8.865 ( 0.000 -2.056 -0.980) 2.278 8.957 ( 0.000 -0.321 1.982) 2.008 8.986 ( 0.000 -2.663 -0.980) 2.837 9.222 ( 0.000 5.311 3.870) 6.571 9.257 ( 0.000 1.452 1.702) 2.237 9.300 ( 0.000 1.393 0.968) 1.697 9.336 ( 0.000 3.498 -2.956) 4.580 9.478 ( 0.000 -4.774 4.661) 6.673 9.541 ( 0.000 -5.257 -1.754) 5.542 9.798 ( 0.000 -2.405 -2.364) 3.372 9.802 ( 0.000 -3.275 -2.143) 3.913 10.556 ( 0.000 0.980 1.533) 1.819 10.572 ( 0.000 -0.612 -0.184) 0.639 11.099 ( 0.000 3.711 3.003) 4.774 11.140 ( 0.000 -0.024 -0.985) 0.985 11.664 ( 0.000 2.000 1.268) 2.368 11.691 ( 0.000 -0.326 -1.152) 1.197 11.870 ( 0.000 -0.534 0.156) 0.557 11.891 ( 0.000 -2.514 -1.683) 3.025 12.288 ( 0.000 -0.371 0.555) 0.667 12.291 ( 0.000 -0.609 0.243) 0.655 12.437 ( 0.000 2.021 1.031) 2.269 12.468 ( 0.000 -0.797 -1.930) 2.088 13.518 ( 0.000 3.165 1.384) 3.455 13.536 ( 0.000 1.761 0.039) 1.762 13.666 ( 0.000 4.211 0.812) 4.288 13.735 ( 0.000 -1.822 -5.578) 5.868 ======================= Grid point 120 (46/48) ======================= q-point: ( 0.14 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 1.744 7.452 3.393) 8.372 1.129 ( 2.135 2.268 -2.332) 3.891 1.290 ( 0.541 0.985 3.760) 3.924 1.342 ( 1.265 0.214 1.004) 1.629 1.428 ( -0.050 2.375 4.599) 5.176 1.480 ( 0.526 -1.343 2.166) 2.602 1.537 ( 0.854 0.720 -2.491) 2.730 1.577 ( 2.570 -0.071 -2.171) 3.365 1.740 ( 1.093 4.519 1.181) 4.797 1.781 ( -0.383 2.925 -2.220) 3.692 1.957 ( 0.734 -2.798 1.432) 3.227 2.000 ( -0.129 -5.304 -2.821) 6.009 2.798 ( 1.797 1.553 0.729) 2.485 2.808 ( 1.960 0.957 -0.049) 2.182 2.978 ( -3.248 0.019 2.123) 3.880 3.024 ( -3.299 -1.131 -2.475) 4.277 3.374 ( 1.826 2.330 5.990) 6.682 3.413 ( 2.207 -1.988 2.597) 3.946 3.548 ( -1.304 6.541 1.523) 6.842 3.620 ( -0.519 4.381 -5.098) 6.741 3.840 ( 2.644 -1.633 1.740) 3.562 3.900 ( 2.800 -3.870 -3.740) 6.067 4.159 ( 0.173 -4.205 1.130) 4.358 4.187 ( 2.723 -4.846 -2.256) 5.999 4.384 ( -5.788 3.890 5.582) 8.932 4.460 ( -4.137 -0.762 -0.429) 4.229 4.652 ( -1.294 -0.535 3.736) 3.989 4.744 ( -1.275 3.401 -6.347) 7.313 4.893 ( 5.795 7.689 4.326) 10.556 4.986 ( 3.070 0.347 -3.185) 4.437 5.177 ( 1.590 8.498 4.510) 9.751 5.281 ( 2.756 5.261 -4.844) 7.663 5.493 ( 0.948 -7.203 0.307) 7.271 5.555 ( 1.450 -8.689 -4.300) 9.803 5.746 ( 1.447 -1.146 0.073) 1.847 5.776 ( 0.312 -2.468 -2.795) 3.742 5.934 ( -0.026 -1.946 1.906) 2.725 5.967 ( 0.660 -2.951 -1.461) 3.359 6.454 ( -0.994 5.082 3.627) 6.322 6.504 ( -0.912 1.887 -1.204) 2.417 6.663 ( 4.121 -0.528 1.835) 4.542 6.718 ( 5.141 -3.212 -3.271) 6.888 7.083 ( 1.111 -0.988 0.010) 1.486 7.107 ( 1.935 -2.055 -2.146) 3.546 7.490 ( -1.623 -2.582 4.071) 5.087 7.518 ( -0.445 -3.012 2.854) 4.174 7.699 ( -3.046 0.112 -0.224) 3.056 7.754 ( -0.716 0.264 -3.490) 3.572 7.831 ( -2.158 1.234 -0.140) 2.490 7.873 ( -0.507 1.516 -3.704) 4.034 8.173 ( -1.696 -0.984 3.852) 4.322 8.223 ( 0.170 -0.649 -0.083) 0.676 8.351 ( -0.655 -0.034 1.812) 1.927 8.374 ( 0.144 -1.416 -0.719) 1.594 8.638 ( 0.046 3.700 4.206) 5.602 8.712 ( 1.481 -1.388 -2.075) 2.903 8.817 ( -1.997 -1.016 0.739) 2.359 8.843 ( -2.154 -0.771 -1.848) 2.941 8.956 ( -1.063 -1.175 1.583) 2.240 8.978 ( -1.068 -2.554 -0.125) 2.771 9.133 ( -5.013 1.162 2.946) 5.930 9.199 ( -3.990 -0.390 -2.505) 4.727 9.293 ( -1.738 3.804 2.723) 4.991 9.338 ( -3.241 2.237 -1.061) 4.079 9.523 ( 4.980 -3.831 5.109) 8.098 9.582 ( 3.417 -4.580 -0.848) 5.777 9.792 ( 0.385 -0.658 -1.066) 1.311 9.832 ( 1.925 -3.876 -4.770) 6.441 10.566 ( 1.150 0.852 2.102) 2.543 10.596 ( 2.088 -0.661 -0.727) 2.308 11.078 ( -2.131 2.638 3.091) 4.588 11.122 ( -1.850 0.138 -1.029) 2.121 11.666 ( 0.456 1.396 2.167) 2.618 11.714 ( 1.942 0.907 -1.678) 2.722 11.855 ( -1.313 -0.441 0.676) 1.542 11.895 ( 0.130 -2.326 -2.671) 3.544 12.296 ( 0.886 -0.124 0.691) 1.130 12.302 ( 1.005 -0.489 0.117) 1.124 12.424 ( -1.188 1.830 0.881) 2.353 12.453 ( -1.460 -0.616 -1.833) 2.423 13.523 ( 0.545 3.134 1.194) 3.398 13.540 ( 0.381 1.839 -0.056) 1.879 13.650 ( -1.455 4.067 0.722) 4.379 13.710 ( -2.292 -1.187 -4.861) 5.504 ======================= Grid point 121 (47/48) ======================= q-point: ( 0.29 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( -1.680 5.953 4.483) 7.639 1.169 ( 2.281 4.260 -2.815) 5.592 1.324 ( 3.619 1.006 2.390) 4.452 1.376 ( 2.177 1.216 0.651) 2.578 1.440 ( 1.258 2.545 3.151) 4.241 1.498 ( 1.222 -1.342 3.326) 3.789 1.559 ( 1.142 2.230 -5.546) 6.086 1.615 ( 0.361 -1.651 -5.175) 5.444 1.777 ( 3.047 2.891 2.281) 4.779 1.794 ( 2.406 2.301 0.615) 3.386 1.971 ( 0.260 -1.661 2.092) 2.684 1.995 ( -0.526 -3.446 -0.551) 3.529 2.778 ( -3.016 2.328 -0.984) 3.935 2.808 ( -1.586 1.047 -3.790) 4.240 2.908 ( -4.382 -1.810 0.920) 4.829 2.955 ( -3.743 -3.541 -4.007) 6.527 3.446 ( 4.826 1.856 6.898) 8.621 3.495 ( 6.522 0.300 4.604) 7.989 3.581 ( 3.758 1.722 2.191) 4.679 3.650 ( 3.515 2.585 -3.806) 5.790 3.823 ( -3.752 -1.589 4.496) 6.068 3.905 ( -1.435 0.174 -2.059) 2.516 4.127 ( -4.959 4.230 2.444) 6.962 4.212 ( -2.371 -0.519 -3.080) 3.922 4.336 ( 1.010 -1.413 1.992) 2.643 4.385 ( 0.416 0.290 -2.366) 2.420 4.625 ( -1.413 -0.836 -1.964) 2.559 4.711 ( -1.403 -2.992 -8.007) 8.662 5.080 ( 11.339 5.731 3.248) 13.114 5.115 ( 8.208 4.519 0.297) 9.374 5.198 ( 1.683 3.881 5.144) 6.660 5.303 ( 0.796 -0.287 -3.560) 3.659 5.502 ( -0.136 -4.508 0.004) 4.510 5.554 ( -0.990 -6.727 -4.126) 7.953 5.771 ( -0.831 0.000 0.428) 0.934 5.791 ( -0.389 -1.312 -1.375) 1.940 5.959 ( 3.525 -0.255 2.971) 4.617 6.001 ( 3.880 -0.852 -1.035) 4.105 6.389 ( -5.625 5.067 3.210) 8.223 6.432 ( -6.231 1.856 -0.892) 6.563 6.784 ( 7.658 -1.231 2.242) 8.074 6.846 ( 7.393 -3.062 -3.322) 8.664 7.111 ( 1.562 -0.528 1.232) 2.058 7.141 ( 1.432 -2.027 -1.508) 2.904 7.466 ( -1.074 -1.585 4.859) 5.223 7.524 ( 1.113 -1.535 2.894) 3.459 7.633 ( -3.617 0.011 -0.670) 3.678 7.731 ( -1.378 0.561 -6.447) 6.617 7.785 ( -2.154 0.041 1.391) 2.565 7.850 ( -1.393 -0.205 -4.808) 5.010 8.143 ( -1.582 -0.596 5.420) 5.677 8.212 ( -1.186 -0.242 -0.402) 1.275 8.362 ( 2.235 0.684 2.759) 3.616 8.396 ( 2.144 -1.341 -0.450) 2.569 8.618 ( -1.919 3.541 3.557) 5.373 8.688 ( -3.974 -0.925 -2.223) 4.647 8.796 ( -1.646 -0.175 0.101) 1.658 8.811 ( 0.042 0.165 -0.987) 1.002 8.894 ( -4.537 -1.448 2.865) 5.558 8.930 ( -4.199 -3.121 0.328) 5.242 9.044 ( -4.524 -1.616 1.917) 5.173 9.128 ( -4.610 -0.362 -4.919) 6.751 9.270 ( 1.325 1.033 1.877) 2.519 9.300 ( 1.395 -1.283 -0.632) 1.998 9.605 ( 1.872 -0.307 5.114) 5.455 9.650 ( 4.111 -3.244 3.189) 6.131 9.797 ( -0.499 0.214 -2.639) 2.694 9.868 ( 1.696 -4.716 -7.114) 8.702 10.597 ( 1.892 0.874 2.687) 3.400 10.644 ( 2.914 -0.751 -1.716) 3.465 11.020 ( -3.839 0.899 3.679) 5.393 11.074 ( -3.011 0.151 -1.184) 3.239 11.680 ( 0.856 1.230 3.495) 3.802 11.753 ( 1.842 1.221 -1.284) 2.556 11.828 ( -1.272 0.392 0.189) 1.344 11.892 ( -0.411 -1.665 -4.099) 4.443 12.320 ( 1.496 0.351 0.633) 1.662 12.326 ( 1.414 -0.042 0.055) 1.416 12.399 ( -1.292 1.354 0.461) 1.928 12.419 ( -1.845 -0.263 -1.458) 2.367 13.538 ( 1.044 2.958 0.675) 3.208 13.550 ( 0.684 2.034 -0.257) 2.162 13.618 ( -1.631 3.680 0.512) 4.058 13.659 ( -2.804 0.191 -3.228) 4.280 ======================= Grid point 122 (48/48) ======================= q-point: ( 0.43 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( -2.088 1.969 5.263) 5.995 1.200 ( 0.631 2.762 -8.087) 8.569 1.395 ( 2.482 4.376 1.605) 5.281 1.421 ( 1.952 3.354 0.897) 3.983 1.468 ( 1.387 2.129 3.686) 4.477 1.521 ( 0.967 1.040 2.021) 2.471 1.566 ( -0.077 2.421 -4.142) 4.798 1.591 ( -2.152 0.314 -3.834) 4.408 1.847 ( 3.541 0.629 2.589) 4.431 1.869 ( 4.243 -1.256 0.026) 4.425 1.952 ( -1.924 -0.266 2.349) 3.048 1.972 ( -2.075 -1.899 0.252) 2.824 2.740 ( -0.460 1.488 -0.870) 1.784 2.783 ( -0.449 -2.454 -2.932) 3.849 2.820 ( -3.812 -0.188 -1.950) 4.286 2.894 ( -2.006 -3.224 -6.639) 7.648 3.532 ( 3.470 2.208 9.106) 9.992 3.596 ( 1.286 0.502 7.202) 7.333 3.656 ( 4.345 0.866 -0.033) 4.431 3.694 ( -0.574 1.208 -1.710) 2.171 3.780 ( 0.734 2.906 5.430) 6.202 3.905 ( 2.250 1.046 -1.572) 2.937 3.996 ( -7.119 3.568 1.972) 8.204 4.125 ( -3.966 0.292 -3.422) 5.246 4.366 ( 1.455 -1.854 1.438) 2.760 4.461 ( 3.974 0.439 -7.631) 8.615 4.597 ( -1.536 -1.122 -1.532) 2.442 4.693 ( -0.415 -3.864 -8.080) 8.966 5.163 ( 0.444 4.737 3.716) 6.037 5.237 ( 3.076 3.189 -3.968) 5.947 5.295 ( 3.860 -1.175 6.188) 7.388 5.376 ( 5.470 -3.387 -0.583) 6.460 5.485 ( -1.188 -3.020 2.604) 4.161 5.571 ( 4.739 -2.495 -3.138) 6.207 5.697 ( -6.184 0.089 -1.046) 6.272 5.737 ( -3.914 -0.727 -3.530) 5.320 6.053 ( 4.806 3.172 4.960) 7.600 6.114 ( 6.914 1.404 -0.813) 7.102 6.261 ( -6.960 4.157 2.511) 8.487 6.296 ( -6.406 1.657 -0.784) 6.663 6.926 ( 5.945 -2.906 2.847) 7.204 6.981 ( 6.072 -3.366 -2.049) 7.238 7.115 ( -1.874 -0.329 2.585) 3.210 7.145 ( -1.228 -1.362 -0.254) 1.852 7.447 ( -0.451 -0.660 5.249) 5.310 7.542 ( 0.234 0.988 5.971) 6.057 7.582 ( -1.130 -0.411 -6.464) 6.575 7.699 ( -1.594 2.513 -7.760) 8.311 7.769 ( 0.211 -1.249 1.472) 1.942 7.835 ( -0.126 -2.634 -4.932) 5.593 8.113 ( -1.170 0.258 5.459) 5.589 8.190 ( -0.805 0.757 -1.519) 1.879 8.423 ( 2.697 0.607 5.446) 6.108 8.449 ( 3.468 -1.703 3.681) 5.336 8.571 ( -3.945 1.689 -1.491) 4.543 8.601 ( -2.718 -0.453 -3.689) 4.605 8.772 ( -0.705 0.055 1.998) 2.119 8.794 ( -1.029 -2.484 0.600) 2.755 8.818 ( -3.115 -0.375 1.905) 3.671 8.846 ( -2.971 -2.003 1.291) 3.809 8.987 ( -1.107 -1.716 0.259) 2.058 9.066 ( -1.390 -2.252 -5.482) 6.087 9.313 ( 2.005 1.141 3.313) 4.037 9.364 ( 3.065 -0.308 -0.770) 3.175 9.604 ( -0.871 -1.060 6.053) 6.207 9.720 ( 2.725 -2.403 3.469) 5.023 9.769 ( -2.061 -1.209 -4.661) 5.238 9.891 ( 0.652 -3.791 -7.914) 8.800 10.629 ( 1.128 1.104 3.158) 3.530 10.700 ( 2.267 -0.671 -3.663) 4.359 10.946 ( -2.967 -0.034 5.419) 6.178 11.021 ( -1.853 -0.188 -1.639) 2.481 11.694 ( 0.495 0.891 4.573) 4.685 11.777 ( 0.504 0.476 3.505) 3.573 11.814 ( -0.123 0.797 -4.900) 4.966 11.882 ( -0.465 0.024 -4.852) 4.874 12.349 ( 1.364 0.804 0.422) 1.639 12.354 ( 1.361 0.479 0.040) 1.444 12.376 ( -1.025 0.761 -0.062) 1.278 12.386 ( -1.536 -0.018 -0.929) 1.795 13.559 ( 0.787 2.674 0.112) 2.790 13.567 ( 1.128 1.986 -0.691) 2.386 13.593 ( -0.935 3.250 0.300) 3.395 13.611 ( -1.935 1.606 -1.510) 2.933 =================== 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 3/20580 10.0 48.667 78.419 76.001 0.000 0.000 0.000 3/20580 20.0 13.620 31.701 23.997 0.000 0.000 0.000 3/20580 30.0 7.218 15.847 11.725 0.000 0.000 0.000 3/20580 40.0 4.580 9.371 6.935 0.000 0.000 0.000 3/20580 50.0 3.244 6.275 4.688 0.000 0.000 0.000 3/20580 60.0 2.474 4.580 3.467 0.000 0.000 0.000 3/20580 70.0 1.986 3.549 2.724 0.000 0.000 0.000 3/20580 80.0 1.653 2.872 2.233 0.000 0.000 0.000 3/20580 90.0 1.414 2.400 1.888 0.000 0.000 0.000 3/20580 100.0 1.234 2.056 1.635 0.000 0.000 0.000 3/20580 110.0 1.095 1.796 1.442 0.000 0.000 0.000 3/20580 120.0 0.984 1.593 1.290 0.000 0.000 0.000 3/20580 130.0 0.894 1.432 1.167 0.000 0.000 0.000 3/20580 140.0 0.820 1.300 1.066 0.000 0.000 0.000 3/20580 150.0 0.757 1.191 0.982 0.000 0.000 0.000 3/20580 160.0 0.703 1.100 0.911 0.000 0.000 0.000 3/20580 170.0 0.657 1.021 0.850 0.000 0.000 0.000 3/20580 180.0 0.617 0.954 0.796 0.000 0.000 0.000 3/20580 190.0 0.581 0.895 0.749 0.000 0.000 0.000 3/20580 200.0 0.549 0.843 0.708 0.000 0.000 0.000 3/20580 210.0 0.521 0.797 0.671 0.000 0.000 0.000 3/20580 220.0 0.496 0.756 0.638 0.000 0.000 0.000 3/20580 230.0 0.473 0.720 0.608 0.000 0.000 0.000 3/20580 240.0 0.452 0.686 0.581 0.000 0.000 0.000 3/20580 250.0 0.433 0.656 0.556 0.000 0.000 0.000 3/20580 260.0 0.416 0.628 0.534 0.000 0.000 0.000 3/20580 270.0 0.400 0.603 0.513 0.000 0.000 0.000 3/20580 280.0 0.385 0.580 0.494 0.000 0.000 0.000 3/20580 290.0 0.371 0.558 0.476 0.000 0.000 0.000 3/20580 300.0 0.358 0.539 0.459 0.000 0.000 0.000 3/20580 310.0 0.346 0.520 0.444 0.000 0.000 0.000 3/20580 320.0 0.335 0.503 0.430 0.000 0.000 0.000 3/20580 330.0 0.325 0.487 0.416 0.000 0.000 0.000 3/20580 340.0 0.315 0.472 0.404 0.000 0.000 0.000 3/20580 350.0 0.306 0.458 0.392 0.000 0.000 0.000 3/20580 360.0 0.297 0.444 0.381 0.000 0.000 0.000 3/20580 370.0 0.289 0.432 0.370 0.000 0.000 0.000 3/20580 380.0 0.281 0.420 0.360 0.000 0.000 0.000 3/20580 390.0 0.274 0.409 0.351 0.000 0.000 0.000 3/20580 400.0 0.267 0.398 0.342 0.000 0.000 0.000 3/20580 410.0 0.260 0.388 0.333 0.000 0.000 0.000 3/20580 420.0 0.254 0.379 0.325 0.000 0.000 0.000 3/20580 430.0 0.248 0.370 0.317 0.000 0.000 0.000 3/20580 440.0 0.242 0.361 0.310 0.000 0.000 0.000 3/20580 450.0 0.237 0.353 0.303 0.000 0.000 0.000 3/20580 460.0 0.232 0.345 0.296 0.000 0.000 0.000 3/20580 470.0 0.227 0.337 0.290 0.000 0.000 0.000 3/20580 480.0 0.222 0.330 0.284 0.000 0.000 0.000 3/20580 490.0 0.217 0.323 0.278 0.000 0.000 0.000 3/20580 500.0 0.213 0.317 0.272 0.000 0.000 0.000 3/20580 510.0 0.209 0.310 0.267 0.000 0.000 0.000 3/20580 520.0 0.205 0.304 0.262 0.000 0.000 0.000 3/20580 530.0 0.201 0.298 0.257 0.000 0.000 0.000 3/20580 540.0 0.197 0.293 0.252 0.000 0.000 0.000 3/20580 550.0 0.193 0.287 0.247 0.000 0.000 0.000 3/20580 560.0 0.190 0.282 0.243 0.000 0.000 0.000 3/20580 570.0 0.187 0.277 0.239 0.000 0.000 0.000 3/20580 580.0 0.183 0.272 0.235 0.000 0.000 0.000 3/20580 590.0 0.180 0.268 0.231 0.000 0.000 0.000 3/20580 600.0 0.177 0.263 0.227 0.000 0.000 0.000 3/20580 610.0 0.174 0.259 0.223 0.000 0.000 0.000 3/20580 620.0 0.172 0.255 0.219 0.000 0.000 0.000 3/20580 630.0 0.169 0.250 0.216 0.000 0.000 0.000 3/20580 640.0 0.166 0.246 0.212 0.000 0.000 0.000 3/20580 650.0 0.164 0.243 0.209 0.000 0.000 0.000 3/20580 660.0 0.161 0.239 0.206 0.000 0.000 0.000 3/20580 670.0 0.159 0.235 0.203 0.000 0.000 0.000 3/20580 680.0 0.156 0.232 0.200 0.000 0.000 0.000 3/20580 690.0 0.154 0.228 0.197 0.000 0.000 0.000 3/20580 700.0 0.152 0.225 0.194 0.000 0.000 0.000 3/20580 710.0 0.150 0.222 0.191 0.000 0.000 0.000 3/20580 720.0 0.148 0.219 0.189 0.000 0.000 0.000 3/20580 730.0 0.146 0.216 0.186 0.000 0.000 0.000 3/20580 740.0 0.144 0.213 0.184 0.000 0.000 0.000 3/20580 750.0 0.142 0.210 0.181 0.000 0.000 0.000 3/20580 760.0 0.140 0.207 0.179 0.000 0.000 0.000 3/20580 770.0 0.138 0.205 0.177 0.000 0.000 0.000 3/20580 780.0 0.136 0.202 0.174 0.000 0.000 0.000 3/20580 790.0 0.135 0.199 0.172 0.000 0.000 0.000 3/20580 800.0 0.133 0.197 0.170 0.000 0.000 0.000 3/20580 810.0 0.131 0.194 0.168 0.000 0.000 0.000 3/20580 820.0 0.130 0.192 0.166 0.000 0.000 0.000 3/20580 830.0 0.128 0.190 0.164 0.000 0.000 0.000 3/20580 840.0 0.127 0.187 0.162 0.000 0.000 0.000 3/20580 850.0 0.125 0.185 0.160 0.000 0.000 0.000 3/20580 860.0 0.124 0.183 0.158 0.000 0.000 0.000 3/20580 870.0 0.122 0.181 0.156 0.000 0.000 0.000 3/20580 880.0 0.121 0.179 0.154 0.000 0.000 0.000 3/20580 890.0 0.119 0.177 0.153 0.000 0.000 0.000 3/20580 900.0 0.118 0.175 0.151 0.000 0.000 0.000 3/20580 910.0 0.117 0.173 0.149 0.000 0.000 0.000 3/20580 920.0 0.116 0.171 0.148 0.000 0.000 0.000 3/20580 930.0 0.114 0.169 0.146 0.000 0.000 0.000 3/20580 940.0 0.113 0.167 0.145 0.000 0.000 0.000 3/20580 950.0 0.112 0.166 0.143 0.000 0.000 0.000 3/20580 960.0 0.111 0.164 0.142 0.000 0.000 0.000 3/20580 970.0 0.110 0.162 0.140 0.000 0.000 0.000 3/20580 980.0 0.109 0.161 0.139 0.000 0.000 0.000 3/20580 990.0 0.107 0.159 0.137 0.000 0.000 0.000 3/20580 1000.0 0.106 0.157 0.136 0.000 0.000 0.000 3/20580 Thermal conductivity related properties were written into "kappa-m775.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:12:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|