----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 12:12:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 1 1] Primitive matrix: [ 1. 0. -0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 12 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.144898020004445 0.000000000000000 0.000000000000000 b 0.000000000000000 14.679636049999999 0.000000000000000 c -0.780080030552564 0.000000000000000 16.354628407628560 Atomic positions (fractional): *1 Ba 0.25406352032905 0.71306666556095 0.66883543895248 137.327 2 Ba 0.74593647967095 0.21306666556095 0.83116456104752 137.327 3 Ba 0.74593647967095 0.28693333443905 0.33116456104752 137.327 4 Ba 0.25406352032905 0.78693333443905 0.16883543895248 137.327 *5 La 0.29098653285416 0.87279150904655 0.90689195676748 138.905 6 La 0.70901346714584 0.37279150904655 0.59310804323252 138.905 7 La 0.29098653285416 0.62720849095345 0.40689195676748 138.905 8 La 0.70901346714584 0.12720849095345 0.09310804323252 138.905 *9 Bi 0.77188293051707 0.51878580530173 0.20214773014111 208.980 10 Bi 0.22811706948293 0.48121419469827 0.79785226985889 208.980 *11 Bi 0.74641114812255 0.87600221411120 0.47006508377118 208.980 12 Bi 0.77188293051707 0.98121419469827 0.70214773014111 208.980 13 Bi 0.22811706948293 0.01878580530173 0.29785226985889 208.980 14 Bi 0.74641114812255 0.62399778588880 0.97006508377118 208.980 15 Bi 0.25358885187745 0.12399778588880 0.52993491622882 208.980 16 Bi 0.25358885187745 0.37600221411120 0.02993491622882 208.980 *17 S 0.31568803570972 0.03875560538171 0.80064953990855 32.065 *18 S 0.23333043926432 0.29275723553673 0.48044784196188 32.065 19 S 0.76666956073568 0.79275723553672 0.01955215803812 32.065 *20 S 0.28387166874252 0.92080000162537 0.58923685138494 32.065 *21 S 0.83733454760231 0.01206400447693 0.94940698573566 32.065 22 S 0.71612833125748 0.07919999837463 0.41076314861506 32.065 *23 S 0.22744705811851 0.17441210556847 0.21749167840241 32.065 24 S 0.16266545239769 0.51206400447693 0.55059301426434 32.065 25 S 0.22744705811851 0.32558789443153 0.71749167840241 32.065 26 S 0.16266545239769 0.98793599552307 0.05059301426434 32.065 27 S 0.77255294188149 0.82558789443153 0.78250832159759 32.065 28 S 0.71612833125748 0.42080000162537 0.91076314861506 32.065 29 S 0.28387166874252 0.57919999837463 0.08923685138494 32.065 30 S 0.83733454760231 0.48793599552307 0.44940698573566 32.065 *31 S 0.24370460373187 0.83194544180856 0.36794894489793 32.065 32 S 0.68431196429028 0.96124439461829 0.19935046009145 32.065 33 S 0.76666956073568 0.70724276446328 0.51955215803812 32.065 34 S 0.68431196429028 0.53875560538171 0.69935046009145 32.065 35 S 0.24370460373187 0.66805455819144 0.86794894489793 32.065 36 S 0.23333043926432 0.20724276446327 0.98044784196188 32.065 37 S 0.75629539626813 0.33194544180856 0.13205105510207 32.065 38 S 0.77255294188149 0.67441210556847 0.28250832159759 32.065 39 S 0.75629539626813 0.16805455819144 0.63205105510207 32.065 40 S 0.31568803570972 0.46124439461829 0.30064953990855 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.144898020004445 0.000000000000000 0.000000000000000 b 0.000000000000000 14.679636049999999 0.000000000000000 c -0.780080030552564 0.000000000000000 16.354628407628560 Atomic positions (fractional): *1 Ba 0.25406352032905 0.71306666556095 0.66883543895248 137.327 > 1 2 Ba 0.74593647967095 0.21306666556095 0.83116456104752 137.327 > 2 3 Ba 0.74593647967095 0.28693333443905 0.33116456104752 137.327 > 3 4 Ba 0.25406352032905 0.78693333443905 0.16883543895248 137.327 > 4 *5 La 0.29098653285416 0.87279150904655 0.90689195676748 138.905 > 5 6 La 0.70901346714584 0.37279150904655 0.59310804323252 138.905 > 6 7 La 0.29098653285416 0.62720849095345 0.40689195676748 138.905 > 7 8 La 0.70901346714584 0.12720849095345 0.09310804323252 138.905 > 8 *9 Bi 0.77188293051707 0.51878580530173 0.20214773014111 208.980 > 9 10 Bi 0.22811706948293 0.48121419469827 0.79785226985889 208.980 > 10 *11 Bi 0.74641114812255 0.87600221411120 0.47006508377118 208.980 > 11 12 Bi 0.77188293051707 0.98121419469827 0.70214773014111 208.980 > 12 13 Bi 0.22811706948293 0.01878580530173 0.29785226985889 208.980 > 13 14 Bi 0.74641114812255 0.62399778588880 0.97006508377118 208.980 > 14 15 Bi 0.25358885187745 0.12399778588880 0.52993491622882 208.980 > 15 16 Bi 0.25358885187745 0.37600221411120 0.02993491622882 208.980 > 16 *17 S 0.31568803570972 0.03875560538171 0.80064953990855 32.065 > 17 *18 S 0.23333043926432 0.29275723553673 0.48044784196188 32.065 > 18 19 S 0.76666956073568 0.79275723553672 0.01955215803812 32.065 > 19 *20 S 0.28387166874252 0.92080000162537 0.58923685138494 32.065 > 20 *21 S 0.83733454760231 0.01206400447693 0.94940698573566 32.065 > 21 22 S 0.71612833125748 0.07919999837463 0.41076314861506 32.065 > 22 *23 S 0.22744705811851 0.17441210556847 0.21749167840241 32.065 > 23 24 S 0.16266545239769 0.51206400447693 0.55059301426434 32.065 > 24 25 S 0.22744705811851 0.32558789443153 0.71749167840241 32.065 > 25 26 S 0.16266545239769 0.98793599552307 0.05059301426434 32.065 > 26 27 S 0.77255294188149 0.82558789443153 0.78250832159759 32.065 > 27 28 S 0.71612833125748 0.42080000162537 0.91076314861506 32.065 > 28 29 S 0.28387166874252 0.57919999837463 0.08923685138494 32.065 > 29 30 S 0.83733454760231 0.48793599552307 0.44940698573566 32.065 > 30 *31 S 0.24370460373187 0.83194544180856 0.36794894489793 32.065 > 31 32 S 0.68431196429028 0.96124439461829 0.19935046009145 32.065 > 32 33 S 0.76666956073568 0.70724276446328 0.51955215803812 32.065 > 33 34 S 0.68431196429028 0.53875560538171 0.69935046009145 32.065 > 34 35 S 0.24370460373187 0.66805455819144 0.86794894489793 32.065 > 35 36 S 0.23333043926432 0.20724276446327 0.98044784196188 32.065 > 36 37 S 0.75629539626813 0.33194544180856 0.13205105510207 32.065 > 37 38 S 0.77255294188149 0.67441210556847 0.28250832159759 32.065 > 38 39 S 0.75629539626813 0.16805455819144 0.63205105510207 32.065 > 39 40 S 0.31568803570972 0.46124439461829 0.30064953990855 32.065 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.434694060013335 0.000000000000000 0.000000000000000 b 0.000000000000000 14.679636049999999 0.000000000000000 c -0.780080030552564 0.000000000000000 16.354628407628560 Atomic positions (fractional): *1 Ba 0.08468784010968 0.71306666556095 0.66883543895248 137.327 > 1 2 Ba 0.41802117344302 0.71306666556095 0.66883543895248 137.327 > 1 3 Ba 0.75135450677635 0.71306666556095 0.66883543895248 137.327 > 1 4 Ba 0.24864549322365 0.21306666556095 0.83116456104752 137.327 > 2 5 Ba 0.58197882655698 0.21306666556095 0.83116456104752 137.327 > 2 6 Ba 0.91531215989032 0.21306666556095 0.83116456104752 137.327 > 2 7 Ba 0.24864549322365 0.28693333443905 0.33116456104752 137.327 > 3 8 Ba 0.58197882655698 0.28693333443905 0.33116456104752 137.327 > 3 9 Ba 0.91531215989032 0.28693333443905 0.33116456104752 137.327 > 3 10 Ba 0.08468784010968 0.78693333443905 0.16883543895248 137.327 > 4 11 Ba 0.41802117344302 0.78693333443905 0.16883543895248 137.327 > 4 12 Ba 0.75135450677635 0.78693333443905 0.16883543895248 137.327 > 4 *13 La 0.09699551095139 0.87279150904655 0.90689195676748 138.905 > 5 14 La 0.43032884428472 0.87279150904655 0.90689195676748 138.905 > 5 15 La 0.76366217761805 0.87279150904655 0.90689195676748 138.905 > 5 16 La 0.23633782238195 0.37279150904655 0.59310804323252 138.905 > 6 17 La 0.56967115571528 0.37279150904655 0.59310804323252 138.905 > 6 18 La 0.90300448904861 0.37279150904655 0.59310804323252 138.905 > 6 19 La 0.09699551095139 0.62720849095345 0.40689195676748 138.905 > 7 20 La 0.43032884428472 0.62720849095345 0.40689195676748 138.905 > 7 21 La 0.76366217761805 0.62720849095345 0.40689195676748 138.905 > 7 22 La 0.23633782238195 0.12720849095345 0.09310804323252 138.905 > 8 23 La 0.56967115571528 0.12720849095345 0.09310804323252 138.905 > 8 24 La 0.90300448904861 0.12720849095345 0.09310804323252 138.905 > 8 *25 Bi 0.25729431017236 0.51878580530173 0.20214773014111 208.980 > 9 26 Bi 0.59062764350569 0.51878580530173 0.20214773014111 208.980 > 9 27 Bi 0.92396097683902 0.51878580530173 0.20214773014111 208.980 > 9 28 Bi 0.07603902316098 0.48121419469827 0.79785226985889 208.980 > 10 29 Bi 0.40937235649431 0.48121419469827 0.79785226985889 208.980 > 10 30 Bi 0.74270568982764 0.48121419469827 0.79785226985889 208.980 > 10 *31 Bi 0.24880371604085 0.87600221411120 0.47006508377118 208.980 > 11 32 Bi 0.58213704937418 0.87600221411120 0.47006508377118 208.980 > 11 33 Bi 0.91547038270752 0.87600221411120 0.47006508377118 208.980 > 11 34 Bi 0.25729431017236 0.98121419469827 0.70214773014111 208.980 > 12 35 Bi 0.59062764350569 0.98121419469827 0.70214773014111 208.980 > 12 36 Bi 0.92396097683902 0.98121419469827 0.70214773014111 208.980 > 12 37 Bi 0.07603902316098 0.01878580530173 0.29785226985889 208.980 > 13 38 Bi 0.40937235649431 0.01878580530173 0.29785226985889 208.980 > 13 39 Bi 0.74270568982764 0.01878580530173 0.29785226985889 208.980 > 13 40 Bi 0.24880371604085 0.62399778588880 0.97006508377118 208.980 > 14 41 Bi 0.58213704937418 0.62399778588880 0.97006508377118 208.980 > 14 42 Bi 0.91547038270752 0.62399778588880 0.97006508377118 208.980 > 14 43 Bi 0.08452961729248 0.12399778588880 0.52993491622882 208.980 > 15 44 Bi 0.41786295062582 0.12399778588880 0.52993491622882 208.980 > 15 45 Bi 0.75119628395915 0.12399778588880 0.52993491622882 208.980 > 15 46 Bi 0.08452961729248 0.37600221411120 0.02993491622882 208.980 > 16 47 Bi 0.41786295062582 0.37600221411120 0.02993491622882 208.980 > 16 48 Bi 0.75119628395915 0.37600221411120 0.02993491622882 208.980 > 16 *49 S 0.10522934523657 0.03875560538171 0.80064953990855 32.065 > 17 50 S 0.43856267856991 0.03875560538171 0.80064953990855 32.065 > 17 51 S 0.77189601190324 0.03875560538171 0.80064953990855 32.065 > 17 *52 S 0.07777681308811 0.29275723553673 0.48044784196188 32.065 > 18 53 S 0.41111014642144 0.29275723553673 0.48044784196188 32.065 > 18 54 S 0.74444347975477 0.29275723553673 0.48044784196188 32.065 > 18 55 S 0.25555652024523 0.79275723553672 0.01955215803812 32.065 > 19 56 S 0.58888985357856 0.79275723553672 0.01955215803812 32.065 > 19 57 S 0.92222318691189 0.79275723553672 0.01955215803812 32.065 > 19 *58 S 0.09462388958084 0.92080000162537 0.58923685138494 32.065 > 20 59 S 0.42795722291417 0.92080000162537 0.58923685138494 32.065 > 20 60 S 0.76129055624751 0.92080000162537 0.58923685138494 32.065 > 20 *61 S 0.27911151586744 0.01206400447693 0.94940698573566 32.065 > 21 62 S 0.61244484920077 0.01206400447693 0.94940698573566 32.065 > 21 63 S 0.94577818253410 0.01206400447693 0.94940698573566 32.065 > 21 64 S 0.23870944375249 0.07919999837463 0.41076314861506 32.065 > 22 65 S 0.57204277708583 0.07919999837463 0.41076314861506 32.065 > 22 66 S 0.90537611041916 0.07919999837463 0.41076314861506 32.065 > 22 *67 S 0.07581568603950 0.17441210556847 0.21749167840241 32.065 > 23 68 S 0.40914901937284 0.17441210556847 0.21749167840241 32.065 > 23 69 S 0.74248235270617 0.17441210556847 0.21749167840241 32.065 > 23 70 S 0.05422181746590 0.51206400447693 0.55059301426434 32.065 > 24 71 S 0.38755515079923 0.51206400447693 0.55059301426434 32.065 > 24 72 S 0.72088848413256 0.51206400447693 0.55059301426434 32.065 > 24 73 S 0.07581568603950 0.32558789443153 0.71749167840241 32.065 > 25 74 S 0.40914901937284 0.32558789443153 0.71749167840241 32.065 > 25 75 S 0.74248235270617 0.32558789443153 0.71749167840241 32.065 > 25 76 S 0.05422181746590 0.98793599552307 0.05059301426434 32.065 > 26 77 S 0.38755515079923 0.98793599552307 0.05059301426434 32.065 > 26 78 S 0.72088848413256 0.98793599552307 0.05059301426434 32.065 > 26 79 S 0.25751764729383 0.82558789443153 0.78250832159759 32.065 > 27 80 S 0.59085098062716 0.82558789443153 0.78250832159759 32.065 > 27 81 S 0.92418431396050 0.82558789443153 0.78250832159759 32.065 > 27 82 S 0.23870944375249 0.42080000162537 0.91076314861506 32.065 > 28 83 S 0.57204277708583 0.42080000162537 0.91076314861506 32.065 > 28 84 S 0.90537611041916 0.42080000162537 0.91076314861506 32.065 > 28 85 S 0.09462388958084 0.57919999837463 0.08923685138494 32.065 > 29 86 S 0.42795722291417 0.57919999837463 0.08923685138494 32.065 > 29 87 S 0.76129055624751 0.57919999837463 0.08923685138494 32.065 > 29 88 S 0.27911151586744 0.48793599552307 0.44940698573566 32.065 > 30 89 S 0.61244484920077 0.48793599552307 0.44940698573566 32.065 > 30 90 S 0.94577818253410 0.48793599552307 0.44940698573566 32.065 > 30 *91 S 0.08123486791062 0.83194544180856 0.36794894489793 32.065 > 31 92 S 0.41456820124396 0.83194544180856 0.36794894489793 32.065 > 31 93 S 0.74790153457729 0.83194544180856 0.36794894489793 32.065 > 31 94 S 0.22810398809676 0.96124439461829 0.19935046009145 32.065 > 32 95 S 0.56143732143009 0.96124439461829 0.19935046009145 32.065 > 32 96 S 0.89477065476343 0.96124439461829 0.19935046009145 32.065 > 32 97 S 0.25555652024523 0.70724276446328 0.51955215803812 32.065 > 33 98 S 0.58888985357856 0.70724276446328 0.51955215803812 32.065 > 33 99 S 0.92222318691189 0.70724276446328 0.51955215803812 32.065 > 33 100 S 0.22810398809676 0.53875560538171 0.69935046009145 32.065 > 34 101 S 0.56143732143009 0.53875560538171 0.69935046009145 32.065 > 34 102 S 0.89477065476343 0.53875560538171 0.69935046009145 32.065 > 34 103 S 0.08123486791062 0.66805455819144 0.86794894489793 32.065 > 35 104 S 0.41456820124396 0.66805455819144 0.86794894489793 32.065 > 35 105 S 0.74790153457729 0.66805455819144 0.86794894489793 32.065 > 35 106 S 0.07777681308811 0.20724276446327 0.98044784196188 32.065 > 36 107 S 0.41111014642144 0.20724276446327 0.98044784196188 32.065 > 36 108 S 0.74444347975477 0.20724276446327 0.98044784196188 32.065 > 36 109 S 0.25209846542271 0.33194544180856 0.13205105510207 32.065 > 37 110 S 0.58543179875604 0.33194544180856 0.13205105510207 32.065 > 37 111 S 0.91876513208938 0.33194544180856 0.13205105510207 32.065 > 37 112 S 0.25751764729383 0.67441210556847 0.28250832159759 32.065 > 38 113 S 0.59085098062716 0.67441210556847 0.28250832159759 32.065 > 38 114 S 0.92418431396050 0.67441210556847 0.28250832159759 32.065 > 38 115 S 0.25209846542271 0.16805455819144 0.63205105510207 32.065 > 39 116 S 0.58543179875604 0.16805455819144 0.63205105510207 32.065 > 39 117 S 0.91876513208938 0.16805455819144 0.63205105510207 32.065 > 39 118 S 0.10522934523657 0.46124439461829 0.30064953990855 32.065 > 40 119 S 0.43856267856991 0.46124439461829 0.30064953990855 32.065 > 40 120 S 0.77189601190324 0.46124439461829 0.30064953990855 32.065 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.9539119 0.0000000 -0.1100007 0.0000000 8.9274026 0.0000000 -0.1099848 0.0000000 10.6333644 -------------------------- Born effective charges -------------------------- 1 Ba 2.2338357 0.1901903 0.0415843 -0.0422342 3.2566429 -0.2442215 0.0755493 -0.2605939 3.3611469 2 Ba 2.2338357 -0.1901903 0.0415843 0.0422342 3.2566429 0.2442215 0.0755493 0.2605939 3.3611469 3 Ba 2.2338357 0.1901903 0.0415843 -0.0422342 3.2566429 -0.2442215 0.0755493 -0.2605939 3.3611469 4 Ba 2.2338357 -0.1901903 0.0415843 0.0422342 3.2566429 0.2442215 0.0755493 0.2605939 3.3611469 5 La 3.9663997 -0.0403896 -0.2860114 -0.4541180 4.4906716 -0.1821234 -0.1649289 -0.0992027 3.9122668 6 La 3.9663997 0.0403896 -0.2860114 0.4541180 4.4906716 0.1821234 -0.1649289 0.0992027 3.9122668 7 La 3.9663997 0.0403896 -0.2860114 0.4541180 4.4906716 0.1821234 -0.1649289 0.0992027 3.9122668 8 La 3.9663997 -0.0403896 -0.2860114 -0.4541180 4.4906716 -0.1821234 -0.1649289 -0.0992027 3.9122668 9 Bi 6.2251287 -0.1363891 0.4628961 -0.0405517 3.8124354 0.7054525 0.2918168 1.2681003 4.6978192 10 Bi 6.2251287 -0.1363891 0.4628961 -0.0405517 3.8124354 0.7054525 0.2918168 1.2681003 4.6978192 11 Bi 6.4920717 -0.1086554 0.0210323 -0.2440156 3.9133255 -0.2469720 -0.2189285 0.1725303 3.8557074 12 Bi 6.2251287 0.1363891 0.4628961 0.0405517 3.8124354 -0.7054525 0.2918168 -1.2681003 4.6978192 13 Bi 6.2251287 0.1363891 0.4628961 0.0405517 3.8124354 -0.7054525 0.2918168 -1.2681003 4.6978192 14 Bi 6.4920717 0.1086554 0.0210323 0.2440156 3.9133255 0.2469720 -0.2189285 -0.1725303 3.8557074 15 Bi 6.4920717 -0.1086554 0.0210323 -0.2440156 3.9133255 -0.2469720 -0.2189285 0.1725303 3.8557074 16 Bi 6.4920717 0.1086554 0.0210323 0.2440156 3.9133255 0.2469720 -0.2189285 -0.1725303 3.8557074 17 S -4.0988787 0.0906245 -0.4942720 -0.1125976 -2.2694752 -0.3061832 -0.5188501 -0.1992195 -2.3198518 18 S -2.1958141 -0.1492473 -0.2182038 -0.1897348 -2.6973608 0.0657453 -0.2103852 -0.0106970 -2.3509043 19 S -2.1958141 0.1492473 -0.2182038 0.1897348 -2.6973608 -0.0657453 -0.2103852 0.0106970 -2.3509043 20 S -4.8839671 -0.2108886 -0.1484896 0.0856564 -2.5250030 -0.3203079 -0.0548819 -0.4467190 -3.7314333 21 S -1.5893379 0.0169037 0.8738044 0.3930836 -2.0269511 -0.7729527 0.7679715 -0.6557653 -1.3755868 22 S -4.8839671 -0.2108886 -0.1484896 0.0856564 -2.5250030 -0.3203079 -0.0548819 -0.4467190 -3.7314333 23 S -2.4136468 -0.0056725 -0.1892324 -0.0431530 -2.7576962 0.5899957 -0.0342056 0.9617250 -3.0815915 24 S -1.5893379 -0.0169037 0.8738044 -0.3930836 -2.0269511 0.7729527 0.7679715 0.6557653 -1.3755868 25 S -2.4136468 0.0056725 -0.1892324 0.0431530 -2.7576962 -0.5899957 -0.0342056 -0.9617250 -3.0815915 26 S -1.5893379 0.0169037 0.8738044 0.3930836 -2.0269511 -0.7729527 0.7679715 -0.6557653 -1.3755868 27 S -2.4136468 -0.0056725 -0.1892324 -0.0431530 -2.7576962 0.5899957 -0.0342056 0.9617250 -3.0815915 28 S -4.8839671 0.2108886 -0.1484896 -0.0856564 -2.5250030 0.3203079 -0.0548819 0.4467190 -3.7314333 29 S -4.8839671 0.2108886 -0.1484896 -0.0856564 -2.5250030 0.3203079 -0.0548819 0.4467190 -3.7314333 30 S -1.5893379 -0.0169037 0.8738044 -0.3930836 -2.0269511 0.7729527 0.7679715 0.6557653 -1.3755868 31 S -3.7357911 0.1371316 -0.0631079 0.1934883 -3.1965892 0.2800534 0.0668428 0.4063947 -2.9675727 32 S -4.0988787 0.0906245 -0.4942720 -0.1125976 -2.2694752 -0.3061832 -0.5188501 -0.1992195 -2.3198518 33 S -2.1958141 -0.1492473 -0.2182038 -0.1897348 -2.6973608 0.0657453 -0.2103852 -0.0106970 -2.3509043 34 S -4.0988787 -0.0906245 -0.4942720 0.1125976 -2.2694752 0.3061832 -0.5188501 0.1992195 -2.3198518 35 S -3.7357911 -0.1371316 -0.0631079 -0.1934883 -3.1965892 -0.2800534 0.0668428 -0.4063947 -2.9675727 36 S -2.1958141 0.1492473 -0.2182038 0.1897348 -2.6973608 -0.0657453 -0.2103852 0.0106970 -2.3509043 37 S -3.7357911 -0.1371316 -0.0631079 -0.1934883 -3.1965892 -0.2800534 0.0668428 -0.4063947 -2.9675727 38 S -2.4136468 0.0056725 -0.1892324 0.0431530 -2.7576962 -0.5899957 -0.0342056 -0.9617250 -3.0815915 39 S -3.7357911 0.1371316 -0.0631079 0.1934883 -3.1965892 0.2800534 0.0668428 0.4063947 -2.9675727 40 S -4.0988787 -0.0906245 -0.4942720 0.1125976 -2.2694752 0.3061832 -0.5188501 0.1992195 -2.3198518 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 360/360 Permutation basis: 21900/21900 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5520 Number of blocks in projector: 5520 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: 1200 Use submatrix version of eigh solver. (1) Block: 500 / 1200 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 1000 / 1200 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 37 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 1200 / 1200 (1) 184 eigenvectors found. (1) Complementary block size: 56 (1) Compute compressed projector. (1) Use standard solver. (1) 36 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1200 Use submatrix version of eigh solver. (1) Block: 500 / 1200 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 1000 / 1200 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 37 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 1200 / 1200 (1) 184 eigenvectors found. (1) Complementary block size: 56 (1) Compute compressed projector. (1) Use standard solver. (1) 36 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1200 Use submatrix version of eigh solver. (1) Block: 500 / 1200 (2) Block: 250 / 500 (2) 231 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 481 eigenvectors found. (1) Block: 1000 / 1200 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1200 / 1200 (1) 191 eigenvectors found. (1) Complementary block size: 43 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 640 / 640 (1) 130 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 640 / 640 (1) 130 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 640 / 640 (1) 130 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. Tree of FC basis block matrices: - (5520, 5431), data: False |-- (640, 630), data: False |-- (640, 10), data: (640, 20) @ (20, 10) |-- (140, 130), data: True |-- (500, 490), data: False |-- (500, 8), data: (500, 18) @ (18, 8) |-- (250, 242), data: True |-- (250, 240), data: True |-- (640, 630), data: False |-- (640, 10), data: (640, 20) @ (20, 10) |-- (140, 130), data: True |-- (500, 490), data: False |-- (500, 8), data: (500, 18) @ (18, 8) |-- (250, 242), data: True |-- (250, 240), data: True |-- (640, 630), data: False |-- (640, 10), data: (640, 20) @ (20, 10) |-- (140, 130), data: True |-- (500, 490), data: False |-- (500, 8), data: (500, 18) @ (18, 8) |-- (250, 242), data: True |-- (250, 240), data: True |-- (1200, 1181), data: False |-- (1200, 24), data: (1200, 43) @ (43, 24) |-- (200, 191), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True |-- (500, 481), data: False |-- (500, 17), data: (500, 36) @ (36, 17) |-- (250, 233), data: True |-- (250, 231), data: True |-- (1200, 1180), data: False |-- (1200, 36), data: (1200, 56) @ (56, 36) |-- (200, 184), data: True |-- (500, 480), data: False |-- (500, 17), data: (500, 37) @ (37, 17) |-- (250, 231), data: True |-- (250, 232), data: True |-- (500, 480), data: False |-- (500, 14), data: (500, 34) @ (34, 14) |-- (250, 236), data: True |-- (250, 230), data: True |-- (1200, 1180), data: False |-- (1200, 36), data: (1200, 56) @ (56, 36) |-- (200, 184), data: True |-- (500, 480), data: False |-- (500, 17), data: (500, 37) @ (37, 17) |-- (250, 231), data: True |-- (250, 232), data: True |-- (500, 480), data: False |-- (500, 14), data: (500, 34) @ (34, 14) |-- (250, 236), data: True |-- (250, 230), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 1200 - Time: 1.545 Solver_block: 200 / 1200 - Time: 1.359 Solver_block: 300 / 1200 - Time: 1.354 Solver_block: 400 / 1200 - Time: 1.369 Solver_block: 500 / 1200 - Time: 1.355 Solver_block: 600 / 1200 - Time: 1.356 Solver_block: 700 / 1200 - Time: 1.369 Solver_block: 800 / 1200 - Time: 1.359 Solver_block: 900 / 1200 - Time: 1.368 Solver_block: 1000 / 1200 - Time: 1.351 Solver_block: 1100 / 1200 - Time: 1.352 Solver_block: 1200 / 1200 - Time: 1.351 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 16.934 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 360/360 Permutation basis: 21900/21900 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5520 Number of blocks in projector: 5520 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: 1200 Use submatrix version of eigh solver. (1) Block: 500 / 1200 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 1000 / 1200 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 37 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 1200 / 1200 (1) 184 eigenvectors found. (1) Complementary block size: 56 (1) Compute compressed projector. (1) Use standard solver. (1) 36 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1200 Use submatrix version of eigh solver. (1) Block: 500 / 1200 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 1000 / 1200 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 37 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 1200 / 1200 (1) 184 eigenvectors found. (1) Complementary block size: 56 (1) Compute compressed projector. (1) Use standard solver. (1) 36 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1200 Use submatrix version of eigh solver. (1) Block: 500 / 1200 (2) Block: 250 / 500 (2) 231 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 481 eigenvectors found. (1) Block: 1000 / 1200 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1200 / 1200 (1) 191 eigenvectors found. (1) Complementary block size: 43 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 640 / 640 (1) 130 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 640 / 640 (1) 130 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 640 / 640 (1) 130 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. Tree of FC basis block matrices: - (5520, 5431), data: False |-- (640, 630), data: False |-- (640, 10), data: (640, 20) @ (20, 10) |-- (140, 130), data: True |-- (500, 490), data: False |-- (500, 8), data: (500, 18) @ (18, 8) |-- (250, 242), data: True |-- (250, 240), data: True |-- (640, 630), data: False |-- (640, 10), data: (640, 20) @ (20, 10) |-- (140, 130), data: True |-- (500, 490), data: False |-- (500, 8), data: (500, 18) @ (18, 8) |-- (250, 242), data: True |-- (250, 240), data: True |-- (640, 630), data: False |-- (640, 10), data: (640, 20) @ (20, 10) |-- (140, 130), data: True |-- (500, 490), data: False |-- (500, 8), data: (500, 18) @ (18, 8) |-- (250, 242), data: True |-- (250, 240), data: True |-- (1200, 1181), data: False |-- (1200, 24), data: (1200, 43) @ (43, 24) |-- (200, 191), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True |-- (500, 481), data: False |-- (500, 17), data: (500, 36) @ (36, 17) |-- (250, 233), data: True |-- (250, 231), data: True |-- (1200, 1180), data: False |-- (1200, 36), data: (1200, 56) @ (56, 36) |-- (200, 184), data: True |-- (500, 480), data: False |-- (500, 17), data: (500, 37) @ (37, 17) |-- (250, 231), data: True |-- (250, 232), data: True |-- (500, 480), data: False |-- (500, 14), data: (500, 34) @ (34, 14) |-- (250, 236), data: True |-- (250, 230), data: True |-- (1200, 1180), data: False |-- (1200, 36), data: (1200, 56) @ (56, 36) |-- (200, 184), data: True |-- (500, 480), data: False |-- (500, 17), data: (500, 37) @ (37, 17) |-- (250, 231), data: True |-- (250, 232), data: True |-- (500, 480), data: False |-- (500, 14), data: (500, 34) @ (34, 14) |-- (250, 236), data: True |-- (250, 230), 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 12:14:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:14:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 1 1] Primitive matrix: [ 1. 0. -0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.144898020004445 0.000000000000000 0.000000000000000 b 0.000000000000000 14.679636049999999 0.000000000000000 c -0.780080030552564 0.000000000000000 16.354628407628560 Atomic positions (fractional): 1 Ba 0.25406352032905 0.71306666556095 0.66883543895248 137.327 2 Ba 0.74593647967095 0.21306666556095 0.83116456104752 137.327 3 Ba 0.74593647967095 0.28693333443905 0.33116456104752 137.327 4 Ba 0.25406352032905 0.78693333443905 0.16883543895248 137.327 5 La 0.29098653285416 0.87279150904655 0.90689195676748 138.905 6 La 0.70901346714584 0.37279150904655 0.59310804323252 138.905 7 La 0.29098653285416 0.62720849095345 0.40689195676748 138.905 8 La 0.70901346714584 0.12720849095345 0.09310804323252 138.905 9 Bi 0.77188293051707 0.51878580530173 0.20214773014111 208.980 10 Bi 0.22811706948293 0.48121419469827 0.79785226985889 208.980 11 Bi 0.74641114812255 0.87600221411120 0.47006508377118 208.980 12 Bi 0.77188293051707 0.98121419469827 0.70214773014111 208.980 13 Bi 0.22811706948293 0.01878580530173 0.29785226985889 208.980 14 Bi 0.74641114812255 0.62399778588880 0.97006508377118 208.980 15 Bi 0.25358885187745 0.12399778588880 0.52993491622882 208.980 16 Bi 0.25358885187745 0.37600221411120 0.02993491622882 208.980 17 S 0.31568803570972 0.03875560538171 0.80064953990855 32.065 18 S 0.23333043926432 0.29275723553673 0.48044784196188 32.065 19 S 0.76666956073568 0.79275723553672 0.01955215803812 32.065 20 S 0.28387166874252 0.92080000162537 0.58923685138494 32.065 21 S 0.83733454760231 0.01206400447693 0.94940698573566 32.065 22 S 0.71612833125748 0.07919999837463 0.41076314861506 32.065 23 S 0.22744705811851 0.17441210556847 0.21749167840241 32.065 24 S 0.16266545239769 0.51206400447693 0.55059301426434 32.065 25 S 0.22744705811851 0.32558789443153 0.71749167840241 32.065 26 S 0.16266545239769 0.98793599552307 0.05059301426434 32.065 27 S 0.77255294188149 0.82558789443153 0.78250832159759 32.065 28 S 0.71612833125748 0.42080000162537 0.91076314861506 32.065 29 S 0.28387166874252 0.57919999837463 0.08923685138494 32.065 30 S 0.83733454760231 0.48793599552307 0.44940698573566 32.065 31 S 0.24370460373187 0.83194544180856 0.36794894489793 32.065 32 S 0.68431196429028 0.96124439461829 0.19935046009145 32.065 33 S 0.76666956073568 0.70724276446328 0.51955215803812 32.065 34 S 0.68431196429028 0.53875560538171 0.69935046009145 32.065 35 S 0.24370460373187 0.66805455819144 0.86794894489793 32.065 36 S 0.23333043926432 0.20724276446327 0.98044784196188 32.065 37 S 0.75629539626813 0.33194544180856 0.13205105510207 32.065 38 S 0.77255294188149 0.67441210556847 0.28250832159759 32.065 39 S 0.75629539626813 0.16805455819144 0.63205105510207 32.065 40 S 0.31568803570972 0.46124439461829 0.30064953990855 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.434694060013335 0.000000000000000 0.000000000000000 b 0.000000000000000 14.679636049999999 0.000000000000000 c -0.780080030552564 0.000000000000000 16.354628407628560 Atomic positions (fractional): 1 Ba 0.08468784010968 0.71306666556095 0.66883543895248 137.327 > 1 2 Ba 0.41802117344302 0.71306666556095 0.66883543895248 137.327 > 1 3 Ba 0.75135450677635 0.71306666556095 0.66883543895248 137.327 > 1 4 Ba 0.24864549322365 0.21306666556095 0.83116456104752 137.327 > 4 5 Ba 0.58197882655698 0.21306666556095 0.83116456104752 137.327 > 4 6 Ba 0.91531215989032 0.21306666556095 0.83116456104752 137.327 > 4 7 Ba 0.24864549322365 0.28693333443905 0.33116456104752 137.327 > 7 8 Ba 0.58197882655698 0.28693333443905 0.33116456104752 137.327 > 7 9 Ba 0.91531215989032 0.28693333443905 0.33116456104752 137.327 > 7 10 Ba 0.08468784010968 0.78693333443905 0.16883543895248 137.327 > 10 11 Ba 0.41802117344302 0.78693333443905 0.16883543895248 137.327 > 10 12 Ba 0.75135450677635 0.78693333443905 0.16883543895248 137.327 > 10 13 La 0.09699551095139 0.87279150904655 0.90689195676748 138.905 > 13 14 La 0.43032884428472 0.87279150904655 0.90689195676748 138.905 > 13 15 La 0.76366217761805 0.87279150904655 0.90689195676748 138.905 > 13 16 La 0.23633782238195 0.37279150904655 0.59310804323252 138.905 > 16 17 La 0.56967115571528 0.37279150904655 0.59310804323252 138.905 > 16 18 La 0.90300448904861 0.37279150904655 0.59310804323252 138.905 > 16 19 La 0.09699551095139 0.62720849095345 0.40689195676748 138.905 > 19 20 La 0.43032884428472 0.62720849095345 0.40689195676748 138.905 > 19 21 La 0.76366217761805 0.62720849095345 0.40689195676748 138.905 > 19 22 La 0.23633782238195 0.12720849095345 0.09310804323252 138.905 > 22 23 La 0.56967115571528 0.12720849095345 0.09310804323252 138.905 > 22 24 La 0.90300448904861 0.12720849095345 0.09310804323252 138.905 > 22 25 Bi 0.25729431017236 0.51878580530173 0.20214773014111 208.980 > 25 26 Bi 0.59062764350569 0.51878580530173 0.20214773014111 208.980 > 25 27 Bi 0.92396097683902 0.51878580530173 0.20214773014111 208.980 > 25 28 Bi 0.07603902316098 0.48121419469827 0.79785226985889 208.980 > 28 29 Bi 0.40937235649431 0.48121419469827 0.79785226985889 208.980 > 28 30 Bi 0.74270568982764 0.48121419469827 0.79785226985889 208.980 > 28 31 Bi 0.24880371604085 0.87600221411120 0.47006508377118 208.980 > 31 32 Bi 0.58213704937418 0.87600221411120 0.47006508377118 208.980 > 31 33 Bi 0.91547038270752 0.87600221411120 0.47006508377118 208.980 > 31 34 Bi 0.25729431017236 0.98121419469827 0.70214773014111 208.980 > 34 35 Bi 0.59062764350569 0.98121419469827 0.70214773014111 208.980 > 34 36 Bi 0.92396097683902 0.98121419469827 0.70214773014111 208.980 > 34 37 Bi 0.07603902316098 0.01878580530173 0.29785226985889 208.980 > 37 38 Bi 0.40937235649431 0.01878580530173 0.29785226985889 208.980 > 37 39 Bi 0.74270568982764 0.01878580530173 0.29785226985889 208.980 > 37 40 Bi 0.24880371604085 0.62399778588880 0.97006508377118 208.980 > 40 41 Bi 0.58213704937418 0.62399778588880 0.97006508377118 208.980 > 40 42 Bi 0.91547038270752 0.62399778588880 0.97006508377118 208.980 > 40 43 Bi 0.08452961729248 0.12399778588880 0.52993491622882 208.980 > 43 44 Bi 0.41786295062582 0.12399778588880 0.52993491622882 208.980 > 43 45 Bi 0.75119628395915 0.12399778588880 0.52993491622882 208.980 > 43 46 Bi 0.08452961729248 0.37600221411120 0.02993491622882 208.980 > 46 47 Bi 0.41786295062582 0.37600221411120 0.02993491622882 208.980 > 46 48 Bi 0.75119628395915 0.37600221411120 0.02993491622882 208.980 > 46 49 S 0.10522934523657 0.03875560538171 0.80064953990855 32.065 > 49 50 S 0.43856267856991 0.03875560538171 0.80064953990855 32.065 > 49 51 S 0.77189601190324 0.03875560538171 0.80064953990855 32.065 > 49 52 S 0.07777681308811 0.29275723553673 0.48044784196188 32.065 > 52 53 S 0.41111014642144 0.29275723553673 0.48044784196188 32.065 > 52 54 S 0.74444347975477 0.29275723553673 0.48044784196188 32.065 > 52 55 S 0.25555652024523 0.79275723553672 0.01955215803812 32.065 > 55 56 S 0.58888985357856 0.79275723553672 0.01955215803812 32.065 > 55 57 S 0.92222318691189 0.79275723553672 0.01955215803812 32.065 > 55 58 S 0.09462388958084 0.92080000162537 0.58923685138494 32.065 > 58 59 S 0.42795722291417 0.92080000162537 0.58923685138494 32.065 > 58 60 S 0.76129055624751 0.92080000162537 0.58923685138494 32.065 > 58 61 S 0.27911151586744 0.01206400447693 0.94940698573566 32.065 > 61 62 S 0.61244484920077 0.01206400447693 0.94940698573566 32.065 > 61 63 S 0.94577818253410 0.01206400447693 0.94940698573566 32.065 > 61 64 S 0.23870944375249 0.07919999837463 0.41076314861506 32.065 > 64 65 S 0.57204277708583 0.07919999837463 0.41076314861506 32.065 > 64 66 S 0.90537611041916 0.07919999837463 0.41076314861506 32.065 > 64 67 S 0.07581568603950 0.17441210556847 0.21749167840241 32.065 > 67 68 S 0.40914901937284 0.17441210556847 0.21749167840241 32.065 > 67 69 S 0.74248235270617 0.17441210556847 0.21749167840241 32.065 > 67 70 S 0.05422181746590 0.51206400447693 0.55059301426434 32.065 > 70 71 S 0.38755515079923 0.51206400447693 0.55059301426434 32.065 > 70 72 S 0.72088848413256 0.51206400447693 0.55059301426434 32.065 > 70 73 S 0.07581568603950 0.32558789443153 0.71749167840241 32.065 > 73 74 S 0.40914901937284 0.32558789443153 0.71749167840241 32.065 > 73 75 S 0.74248235270617 0.32558789443153 0.71749167840241 32.065 > 73 76 S 0.05422181746590 0.98793599552307 0.05059301426434 32.065 > 76 77 S 0.38755515079923 0.98793599552307 0.05059301426434 32.065 > 76 78 S 0.72088848413256 0.98793599552307 0.05059301426434 32.065 > 76 79 S 0.25751764729383 0.82558789443153 0.78250832159759 32.065 > 79 80 S 0.59085098062716 0.82558789443153 0.78250832159759 32.065 > 79 81 S 0.92418431396050 0.82558789443153 0.78250832159759 32.065 > 79 82 S 0.23870944375249 0.42080000162537 0.91076314861506 32.065 > 82 83 S 0.57204277708583 0.42080000162537 0.91076314861506 32.065 > 82 84 S 0.90537611041916 0.42080000162537 0.91076314861506 32.065 > 82 85 S 0.09462388958084 0.57919999837463 0.08923685138494 32.065 > 85 86 S 0.42795722291417 0.57919999837463 0.08923685138494 32.065 > 85 87 S 0.76129055624751 0.57919999837463 0.08923685138494 32.065 > 85 88 S 0.27911151586744 0.48793599552307 0.44940698573566 32.065 > 88 89 S 0.61244484920077 0.48793599552307 0.44940698573566 32.065 > 88 90 S 0.94577818253410 0.48793599552307 0.44940698573566 32.065 > 88 91 S 0.08123486791062 0.83194544180856 0.36794894489793 32.065 > 91 92 S 0.41456820124396 0.83194544180856 0.36794894489793 32.065 > 91 93 S 0.74790153457729 0.83194544180856 0.36794894489793 32.065 > 91 94 S 0.22810398809676 0.96124439461829 0.19935046009145 32.065 > 94 95 S 0.56143732143009 0.96124439461829 0.19935046009145 32.065 > 94 96 S 0.89477065476343 0.96124439461829 0.19935046009145 32.065 > 94 97 S 0.25555652024523 0.70724276446328 0.51955215803812 32.065 > 97 98 S 0.58888985357856 0.70724276446328 0.51955215803812 32.065 > 97 99 S 0.92222318691189 0.70724276446328 0.51955215803812 32.065 > 97 100 S 0.22810398809676 0.53875560538171 0.69935046009145 32.065 > 100 101 S 0.56143732143009 0.53875560538171 0.69935046009145 32.065 > 100 102 S 0.89477065476343 0.53875560538171 0.69935046009145 32.065 > 100 103 S 0.08123486791062 0.66805455819144 0.86794894489793 32.065 > 103 104 S 0.41456820124396 0.66805455819144 0.86794894489793 32.065 > 103 105 S 0.74790153457729 0.66805455819144 0.86794894489793 32.065 > 103 106 S 0.07777681308811 0.20724276446327 0.98044784196188 32.065 > 106 107 S 0.41111014642144 0.20724276446327 0.98044784196188 32.065 > 106 108 S 0.74444347975477 0.20724276446327 0.98044784196188 32.065 > 106 109 S 0.25209846542271 0.33194544180856 0.13205105510207 32.065 > 109 110 S 0.58543179875604 0.33194544180856 0.13205105510207 32.065 > 109 111 S 0.91876513208938 0.33194544180856 0.13205105510207 32.065 > 109 112 S 0.25751764729383 0.67441210556847 0.28250832159759 32.065 > 112 113 S 0.59085098062716 0.67441210556847 0.28250832159759 32.065 > 112 114 S 0.92418431396050 0.67441210556847 0.28250832159759 32.065 > 112 115 S 0.25209846542271 0.16805455819144 0.63205105510207 32.065 > 115 116 S 0.58543179875604 0.16805455819144 0.63205105510207 32.065 > 115 117 S 0.91876513208938 0.16805455819144 0.63205105510207 32.065 > 115 118 S 0.10522934523657 0.46124439461829 0.30064953990855 32.065 > 118 119 S 0.43856267856991 0.46124439461829 0.30064953990855 32.065 > 118 120 S 0.77189601190324 0.46124439461829 0.30064953990855 32.065 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.9539119 0.0000000 -0.1100007 0.0000000 8.9274026 0.0000000 -0.1099848 0.0000000 10.6333644 -------------------------- Born effective charges -------------------------- 1 Ba 2.2338357 0.1901903 0.0415843 -0.0422342 3.2566429 -0.2442215 0.0755493 -0.2605939 3.3611469 2 Ba 2.2338357 -0.1901903 0.0415843 0.0422342 3.2566429 0.2442215 0.0755493 0.2605939 3.3611469 3 Ba 2.2338357 0.1901903 0.0415843 -0.0422342 3.2566429 -0.2442215 0.0755493 -0.2605939 3.3611469 4 Ba 2.2338357 -0.1901903 0.0415843 0.0422342 3.2566429 0.2442215 0.0755493 0.2605939 3.3611469 5 La 3.9663997 -0.0403896 -0.2860114 -0.4541180 4.4906716 -0.1821234 -0.1649289 -0.0992027 3.9122668 6 La 3.9663997 0.0403896 -0.2860114 0.4541180 4.4906716 0.1821234 -0.1649289 0.0992027 3.9122668 7 La 3.9663997 0.0403896 -0.2860114 0.4541180 4.4906716 0.1821234 -0.1649289 0.0992027 3.9122668 8 La 3.9663997 -0.0403896 -0.2860114 -0.4541180 4.4906716 -0.1821234 -0.1649289 -0.0992027 3.9122668 9 Bi 6.2251287 -0.1363891 0.4628961 -0.0405517 3.8124354 0.7054525 0.2918168 1.2681003 4.6978192 10 Bi 6.2251287 -0.1363891 0.4628961 -0.0405517 3.8124354 0.7054525 0.2918168 1.2681003 4.6978192 11 Bi 6.4920717 -0.1086554 0.0210323 -0.2440156 3.9133255 -0.2469720 -0.2189285 0.1725303 3.8557074 12 Bi 6.2251287 0.1363891 0.4628961 0.0405517 3.8124354 -0.7054525 0.2918168 -1.2681003 4.6978192 13 Bi 6.2251287 0.1363891 0.4628961 0.0405517 3.8124354 -0.7054525 0.2918168 -1.2681003 4.6978192 14 Bi 6.4920717 0.1086554 0.0210323 0.2440156 3.9133255 0.2469720 -0.2189285 -0.1725303 3.8557074 15 Bi 6.4920717 -0.1086554 0.0210323 -0.2440156 3.9133255 -0.2469720 -0.2189285 0.1725303 3.8557074 16 Bi 6.4920717 0.1086554 0.0210323 0.2440156 3.9133255 0.2469720 -0.2189285 -0.1725303 3.8557074 17 S -4.0988787 0.0906245 -0.4942720 -0.1125976 -2.2694752 -0.3061832 -0.5188501 -0.1992195 -2.3198518 18 S -2.1958141 -0.1492473 -0.2182038 -0.1897348 -2.6973608 0.0657453 -0.2103852 -0.0106970 -2.3509043 19 S -2.1958141 0.1492473 -0.2182038 0.1897348 -2.6973608 -0.0657453 -0.2103852 0.0106970 -2.3509043 20 S -4.8839671 -0.2108886 -0.1484896 0.0856564 -2.5250030 -0.3203079 -0.0548819 -0.4467190 -3.7314333 21 S -1.5893379 0.0169037 0.8738044 0.3930836 -2.0269511 -0.7729527 0.7679715 -0.6557653 -1.3755868 22 S -4.8839671 -0.2108886 -0.1484896 0.0856564 -2.5250030 -0.3203079 -0.0548819 -0.4467190 -3.7314333 23 S -2.4136468 -0.0056725 -0.1892324 -0.0431530 -2.7576962 0.5899957 -0.0342056 0.9617250 -3.0815915 24 S -1.5893379 -0.0169037 0.8738044 -0.3930836 -2.0269511 0.7729527 0.7679715 0.6557653 -1.3755868 25 S -2.4136468 0.0056725 -0.1892324 0.0431530 -2.7576962 -0.5899957 -0.0342056 -0.9617250 -3.0815915 26 S -1.5893379 0.0169037 0.8738044 0.3930836 -2.0269511 -0.7729527 0.7679715 -0.6557653 -1.3755868 27 S -2.4136468 -0.0056725 -0.1892324 -0.0431530 -2.7576962 0.5899957 -0.0342056 0.9617250 -3.0815915 28 S -4.8839671 0.2108886 -0.1484896 -0.0856564 -2.5250030 0.3203079 -0.0548819 0.4467190 -3.7314333 29 S -4.8839671 0.2108886 -0.1484896 -0.0856564 -2.5250030 0.3203079 -0.0548819 0.4467190 -3.7314333 30 S -1.5893379 -0.0169037 0.8738044 -0.3930836 -2.0269511 0.7729527 0.7679715 0.6557653 -1.3755868 31 S -3.7357911 0.1371316 -0.0631079 0.1934883 -3.1965892 0.2800534 0.0668428 0.4063947 -2.9675727 32 S -4.0988787 0.0906245 -0.4942720 -0.1125976 -2.2694752 -0.3061832 -0.5188501 -0.1992195 -2.3198518 33 S -2.1958141 -0.1492473 -0.2182038 -0.1897348 -2.6973608 0.0657453 -0.2103852 -0.0106970 -2.3509043 34 S -4.0988787 -0.0906245 -0.4942720 0.1125976 -2.2694752 0.3061832 -0.5188501 0.1992195 -2.3198518 35 S -3.7357911 -0.1371316 -0.0631079 -0.1934883 -3.1965892 -0.2800534 0.0668428 -0.4063947 -2.9675727 36 S -2.1958141 0.1492473 -0.2182038 0.1897348 -2.6973608 -0.0657453 -0.2103852 0.0106970 -2.3509043 37 S -3.7357911 -0.1371316 -0.0631079 -0.1934883 -3.1965892 -0.2800534 0.0668428 -0.4063947 -2.9675727 38 S -2.4136468 0.0056725 -0.1892324 0.0431530 -2.7576962 -0.5899957 -0.0342056 -0.9617250 -3.0815915 39 S -3.7357911 0.1371316 -0.0631079 0.1934883 -3.1965892 0.2800534 0.0668428 0.4063947 -2.9675727 40 S -4.0988787 -0.0906245 -0.4942720 0.1125976 -2.2694752 0.3061832 -0.5188501 0.1992195 -2.3198518 ---------------------------------------------------------------------------- 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] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100] Computing fc3[ 31, 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] [-0.0005 0.0000 0.0100] [ 0.0005 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] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100] Computing fc3[ 52, 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] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100] Computing fc3[ 58, 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] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100] Computing fc3[ 67, 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] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100] Computing fc3[ 91, 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] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:14:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:14:54]------------------------- 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): [3 1 1] Primitive matrix: [ 1. 0. -0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.144898020004445 0.000000000000000 0.000000000000000 b 0.000000000000000 14.679636049999999 0.000000000000000 c -0.780080030552564 0.000000000000000 16.354628407628560 Atomic positions (fractional): 1 Ba 0.25406352032905 0.71306666556095 0.66883543895248 137.327 2 Ba 0.74593647967095 0.21306666556095 0.83116456104752 137.327 3 Ba 0.74593647967095 0.28693333443905 0.33116456104752 137.327 4 Ba 0.25406352032905 0.78693333443905 0.16883543895248 137.327 5 La 0.29098653285416 0.87279150904655 0.90689195676748 138.905 6 La 0.70901346714584 0.37279150904655 0.59310804323252 138.905 7 La 0.29098653285416 0.62720849095345 0.40689195676748 138.905 8 La 0.70901346714584 0.12720849095345 0.09310804323252 138.905 9 Bi 0.77188293051707 0.51878580530173 0.20214773014111 208.980 10 Bi 0.22811706948293 0.48121419469827 0.79785226985889 208.980 11 Bi 0.74641114812255 0.87600221411120 0.47006508377118 208.980 12 Bi 0.77188293051707 0.98121419469827 0.70214773014111 208.980 13 Bi 0.22811706948293 0.01878580530173 0.29785226985889 208.980 14 Bi 0.74641114812255 0.62399778588880 0.97006508377118 208.980 15 Bi 0.25358885187745 0.12399778588880 0.52993491622882 208.980 16 Bi 0.25358885187745 0.37600221411120 0.02993491622882 208.980 17 S 0.31568803570972 0.03875560538171 0.80064953990855 32.065 18 S 0.23333043926432 0.29275723553673 0.48044784196188 32.065 19 S 0.76666956073568 0.79275723553672 0.01955215803812 32.065 20 S 0.28387166874252 0.92080000162537 0.58923685138494 32.065 21 S 0.83733454760231 0.01206400447693 0.94940698573566 32.065 22 S 0.71612833125748 0.07919999837463 0.41076314861506 32.065 23 S 0.22744705811851 0.17441210556847 0.21749167840241 32.065 24 S 0.16266545239769 0.51206400447693 0.55059301426434 32.065 25 S 0.22744705811851 0.32558789443153 0.71749167840241 32.065 26 S 0.16266545239769 0.98793599552307 0.05059301426434 32.065 27 S 0.77255294188149 0.82558789443153 0.78250832159759 32.065 28 S 0.71612833125748 0.42080000162537 0.91076314861506 32.065 29 S 0.28387166874252 0.57919999837463 0.08923685138494 32.065 30 S 0.83733454760231 0.48793599552307 0.44940698573566 32.065 31 S 0.24370460373187 0.83194544180856 0.36794894489793 32.065 32 S 0.68431196429028 0.96124439461829 0.19935046009145 32.065 33 S 0.76666956073568 0.70724276446328 0.51955215803812 32.065 34 S 0.68431196429028 0.53875560538171 0.69935046009145 32.065 35 S 0.24370460373187 0.66805455819144 0.86794894489793 32.065 36 S 0.23333043926432 0.20724276446327 0.98044784196188 32.065 37 S 0.75629539626813 0.33194544180856 0.13205105510207 32.065 38 S 0.77255294188149 0.67441210556847 0.28250832159759 32.065 39 S 0.75629539626813 0.16805455819144 0.63205105510207 32.065 40 S 0.31568803570972 0.46124439461829 0.30064953990855 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.434694060013335 0.000000000000000 0.000000000000000 b 0.000000000000000 14.679636049999999 0.000000000000000 c -0.780080030552564 0.000000000000000 16.354628407628560 Atomic positions (fractional): 1 Ba 0.08468784010968 0.71306666556095 0.66883543895248 137.327 > 1 2 Ba 0.41802117344302 0.71306666556095 0.66883543895248 137.327 > 1 3 Ba 0.75135450677635 0.71306666556095 0.66883543895248 137.327 > 1 4 Ba 0.24864549322365 0.21306666556095 0.83116456104752 137.327 > 4 5 Ba 0.58197882655698 0.21306666556095 0.83116456104752 137.327 > 4 6 Ba 0.91531215989032 0.21306666556095 0.83116456104752 137.327 > 4 7 Ba 0.24864549322365 0.28693333443905 0.33116456104752 137.327 > 7 8 Ba 0.58197882655698 0.28693333443905 0.33116456104752 137.327 > 7 9 Ba 0.91531215989032 0.28693333443905 0.33116456104752 137.327 > 7 10 Ba 0.08468784010968 0.78693333443905 0.16883543895248 137.327 > 10 11 Ba 0.41802117344302 0.78693333443905 0.16883543895248 137.327 > 10 12 Ba 0.75135450677635 0.78693333443905 0.16883543895248 137.327 > 10 13 La 0.09699551095139 0.87279150904655 0.90689195676748 138.905 > 13 14 La 0.43032884428472 0.87279150904655 0.90689195676748 138.905 > 13 15 La 0.76366217761805 0.87279150904655 0.90689195676748 138.905 > 13 16 La 0.23633782238195 0.37279150904655 0.59310804323252 138.905 > 16 17 La 0.56967115571528 0.37279150904655 0.59310804323252 138.905 > 16 18 La 0.90300448904861 0.37279150904655 0.59310804323252 138.905 > 16 19 La 0.09699551095139 0.62720849095345 0.40689195676748 138.905 > 19 20 La 0.43032884428472 0.62720849095345 0.40689195676748 138.905 > 19 21 La 0.76366217761805 0.62720849095345 0.40689195676748 138.905 > 19 22 La 0.23633782238195 0.12720849095345 0.09310804323252 138.905 > 22 23 La 0.56967115571528 0.12720849095345 0.09310804323252 138.905 > 22 24 La 0.90300448904861 0.12720849095345 0.09310804323252 138.905 > 22 25 Bi 0.25729431017236 0.51878580530173 0.20214773014111 208.980 > 25 26 Bi 0.59062764350569 0.51878580530173 0.20214773014111 208.980 > 25 27 Bi 0.92396097683902 0.51878580530173 0.20214773014111 208.980 > 25 28 Bi 0.07603902316098 0.48121419469827 0.79785226985889 208.980 > 28 29 Bi 0.40937235649431 0.48121419469827 0.79785226985889 208.980 > 28 30 Bi 0.74270568982764 0.48121419469827 0.79785226985889 208.980 > 28 31 Bi 0.24880371604085 0.87600221411120 0.47006508377118 208.980 > 31 32 Bi 0.58213704937418 0.87600221411120 0.47006508377118 208.980 > 31 33 Bi 0.91547038270752 0.87600221411120 0.47006508377118 208.980 > 31 34 Bi 0.25729431017236 0.98121419469827 0.70214773014111 208.980 > 34 35 Bi 0.59062764350569 0.98121419469827 0.70214773014111 208.980 > 34 36 Bi 0.92396097683902 0.98121419469827 0.70214773014111 208.980 > 34 37 Bi 0.07603902316098 0.01878580530173 0.29785226985889 208.980 > 37 38 Bi 0.40937235649431 0.01878580530173 0.29785226985889 208.980 > 37 39 Bi 0.74270568982764 0.01878580530173 0.29785226985889 208.980 > 37 40 Bi 0.24880371604085 0.62399778588880 0.97006508377118 208.980 > 40 41 Bi 0.58213704937418 0.62399778588880 0.97006508377118 208.980 > 40 42 Bi 0.91547038270752 0.62399778588880 0.97006508377118 208.980 > 40 43 Bi 0.08452961729248 0.12399778588880 0.52993491622882 208.980 > 43 44 Bi 0.41786295062582 0.12399778588880 0.52993491622882 208.980 > 43 45 Bi 0.75119628395915 0.12399778588880 0.52993491622882 208.980 > 43 46 Bi 0.08452961729248 0.37600221411120 0.02993491622882 208.980 > 46 47 Bi 0.41786295062582 0.37600221411120 0.02993491622882 208.980 > 46 48 Bi 0.75119628395915 0.37600221411120 0.02993491622882 208.980 > 46 49 S 0.10522934523657 0.03875560538171 0.80064953990855 32.065 > 49 50 S 0.43856267856991 0.03875560538171 0.80064953990855 32.065 > 49 51 S 0.77189601190324 0.03875560538171 0.80064953990855 32.065 > 49 52 S 0.07777681308811 0.29275723553673 0.48044784196188 32.065 > 52 53 S 0.41111014642144 0.29275723553673 0.48044784196188 32.065 > 52 54 S 0.74444347975477 0.29275723553673 0.48044784196188 32.065 > 52 55 S 0.25555652024523 0.79275723553672 0.01955215803812 32.065 > 55 56 S 0.58888985357856 0.79275723553672 0.01955215803812 32.065 > 55 57 S 0.92222318691189 0.79275723553672 0.01955215803812 32.065 > 55 58 S 0.09462388958084 0.92080000162537 0.58923685138494 32.065 > 58 59 S 0.42795722291417 0.92080000162537 0.58923685138494 32.065 > 58 60 S 0.76129055624751 0.92080000162537 0.58923685138494 32.065 > 58 61 S 0.27911151586744 0.01206400447693 0.94940698573566 32.065 > 61 62 S 0.61244484920077 0.01206400447693 0.94940698573566 32.065 > 61 63 S 0.94577818253410 0.01206400447693 0.94940698573566 32.065 > 61 64 S 0.23870944375249 0.07919999837463 0.41076314861506 32.065 > 64 65 S 0.57204277708583 0.07919999837463 0.41076314861506 32.065 > 64 66 S 0.90537611041916 0.07919999837463 0.41076314861506 32.065 > 64 67 S 0.07581568603950 0.17441210556847 0.21749167840241 32.065 > 67 68 S 0.40914901937284 0.17441210556847 0.21749167840241 32.065 > 67 69 S 0.74248235270617 0.17441210556847 0.21749167840241 32.065 > 67 70 S 0.05422181746590 0.51206400447693 0.55059301426434 32.065 > 70 71 S 0.38755515079923 0.51206400447693 0.55059301426434 32.065 > 70 72 S 0.72088848413256 0.51206400447693 0.55059301426434 32.065 > 70 73 S 0.07581568603950 0.32558789443153 0.71749167840241 32.065 > 73 74 S 0.40914901937284 0.32558789443153 0.71749167840241 32.065 > 73 75 S 0.74248235270617 0.32558789443153 0.71749167840241 32.065 > 73 76 S 0.05422181746590 0.98793599552307 0.05059301426434 32.065 > 76 77 S 0.38755515079923 0.98793599552307 0.05059301426434 32.065 > 76 78 S 0.72088848413256 0.98793599552307 0.05059301426434 32.065 > 76 79 S 0.25751764729383 0.82558789443153 0.78250832159759 32.065 > 79 80 S 0.59085098062716 0.82558789443153 0.78250832159759 32.065 > 79 81 S 0.92418431396050 0.82558789443153 0.78250832159759 32.065 > 79 82 S 0.23870944375249 0.42080000162537 0.91076314861506 32.065 > 82 83 S 0.57204277708583 0.42080000162537 0.91076314861506 32.065 > 82 84 S 0.90537611041916 0.42080000162537 0.91076314861506 32.065 > 82 85 S 0.09462388958084 0.57919999837463 0.08923685138494 32.065 > 85 86 S 0.42795722291417 0.57919999837463 0.08923685138494 32.065 > 85 87 S 0.76129055624751 0.57919999837463 0.08923685138494 32.065 > 85 88 S 0.27911151586744 0.48793599552307 0.44940698573566 32.065 > 88 89 S 0.61244484920077 0.48793599552307 0.44940698573566 32.065 > 88 90 S 0.94577818253410 0.48793599552307 0.44940698573566 32.065 > 88 91 S 0.08123486791062 0.83194544180856 0.36794894489793 32.065 > 91 92 S 0.41456820124396 0.83194544180856 0.36794894489793 32.065 > 91 93 S 0.74790153457729 0.83194544180856 0.36794894489793 32.065 > 91 94 S 0.22810398809676 0.96124439461829 0.19935046009145 32.065 > 94 95 S 0.56143732143009 0.96124439461829 0.19935046009145 32.065 > 94 96 S 0.89477065476343 0.96124439461829 0.19935046009145 32.065 > 94 97 S 0.25555652024523 0.70724276446328 0.51955215803812 32.065 > 97 98 S 0.58888985357856 0.70724276446328 0.51955215803812 32.065 > 97 99 S 0.92222318691189 0.70724276446328 0.51955215803812 32.065 > 97 100 S 0.22810398809676 0.53875560538171 0.69935046009145 32.065 > 100 101 S 0.56143732143009 0.53875560538171 0.69935046009145 32.065 > 100 102 S 0.89477065476343 0.53875560538171 0.69935046009145 32.065 > 100 103 S 0.08123486791062 0.66805455819144 0.86794894489793 32.065 > 103 104 S 0.41456820124396 0.66805455819144 0.86794894489793 32.065 > 103 105 S 0.74790153457729 0.66805455819144 0.86794894489793 32.065 > 103 106 S 0.07777681308811 0.20724276446327 0.98044784196188 32.065 > 106 107 S 0.41111014642144 0.20724276446327 0.98044784196188 32.065 > 106 108 S 0.74444347975477 0.20724276446327 0.98044784196188 32.065 > 106 109 S 0.25209846542271 0.33194544180856 0.13205105510207 32.065 > 109 110 S 0.58543179875604 0.33194544180856 0.13205105510207 32.065 > 109 111 S 0.91876513208938 0.33194544180856 0.13205105510207 32.065 > 109 112 S 0.25751764729383 0.67441210556847 0.28250832159759 32.065 > 112 113 S 0.59085098062716 0.67441210556847 0.28250832159759 32.065 > 112 114 S 0.92418431396050 0.67441210556847 0.28250832159759 32.065 > 112 115 S 0.25209846542271 0.16805455819144 0.63205105510207 32.065 > 115 116 S 0.58543179875604 0.16805455819144 0.63205105510207 32.065 > 115 117 S 0.91876513208938 0.16805455819144 0.63205105510207 32.065 > 115 118 S 0.10522934523657 0.46124439461829 0.30064953990855 32.065 > 118 119 S 0.43856267856991 0.46124439461829 0.30064953990855 32.065 > 118 120 S 0.77189601190324 0.46124439461829 0.30064953990855 32.065 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.9539119 0.0000000 -0.1100007 0.0000000 8.9274026 0.0000000 -0.1099848 0.0000000 10.6333644 -------------------------- Born effective charges -------------------------- 1 Ba 2.2338357 0.1901903 0.0415843 -0.0422342 3.2566429 -0.2442215 0.0755493 -0.2605939 3.3611469 2 Ba 2.2338357 -0.1901903 0.0415843 0.0422342 3.2566429 0.2442215 0.0755493 0.2605939 3.3611469 3 Ba 2.2338357 0.1901903 0.0415843 -0.0422342 3.2566429 -0.2442215 0.0755493 -0.2605939 3.3611469 4 Ba 2.2338357 -0.1901903 0.0415843 0.0422342 3.2566429 0.2442215 0.0755493 0.2605939 3.3611469 5 La 3.9663997 -0.0403896 -0.2860114 -0.4541180 4.4906716 -0.1821234 -0.1649289 -0.0992027 3.9122668 6 La 3.9663997 0.0403896 -0.2860114 0.4541180 4.4906716 0.1821234 -0.1649289 0.0992027 3.9122668 7 La 3.9663997 0.0403896 -0.2860114 0.4541180 4.4906716 0.1821234 -0.1649289 0.0992027 3.9122668 8 La 3.9663997 -0.0403896 -0.2860114 -0.4541180 4.4906716 -0.1821234 -0.1649289 -0.0992027 3.9122668 9 Bi 6.2251287 -0.1363891 0.4628961 -0.0405517 3.8124354 0.7054525 0.2918168 1.2681003 4.6978192 10 Bi 6.2251287 -0.1363891 0.4628961 -0.0405517 3.8124354 0.7054525 0.2918168 1.2681003 4.6978192 11 Bi 6.4920717 -0.1086554 0.0210323 -0.2440156 3.9133255 -0.2469720 -0.2189285 0.1725303 3.8557074 12 Bi 6.2251287 0.1363891 0.4628961 0.0405517 3.8124354 -0.7054525 0.2918168 -1.2681003 4.6978192 13 Bi 6.2251287 0.1363891 0.4628961 0.0405517 3.8124354 -0.7054525 0.2918168 -1.2681003 4.6978192 14 Bi 6.4920717 0.1086554 0.0210323 0.2440156 3.9133255 0.2469720 -0.2189285 -0.1725303 3.8557074 15 Bi 6.4920717 -0.1086554 0.0210323 -0.2440156 3.9133255 -0.2469720 -0.2189285 0.1725303 3.8557074 16 Bi 6.4920717 0.1086554 0.0210323 0.2440156 3.9133255 0.2469720 -0.2189285 -0.1725303 3.8557074 17 S -4.0988787 0.0906245 -0.4942720 -0.1125976 -2.2694752 -0.3061832 -0.5188501 -0.1992195 -2.3198518 18 S -2.1958141 -0.1492473 -0.2182038 -0.1897348 -2.6973608 0.0657453 -0.2103852 -0.0106970 -2.3509043 19 S -2.1958141 0.1492473 -0.2182038 0.1897348 -2.6973608 -0.0657453 -0.2103852 0.0106970 -2.3509043 20 S -4.8839671 -0.2108886 -0.1484896 0.0856564 -2.5250030 -0.3203079 -0.0548819 -0.4467190 -3.7314333 21 S -1.5893379 0.0169037 0.8738044 0.3930836 -2.0269511 -0.7729527 0.7679715 -0.6557653 -1.3755868 22 S -4.8839671 -0.2108886 -0.1484896 0.0856564 -2.5250030 -0.3203079 -0.0548819 -0.4467190 -3.7314333 23 S -2.4136468 -0.0056725 -0.1892324 -0.0431530 -2.7576962 0.5899957 -0.0342056 0.9617250 -3.0815915 24 S -1.5893379 -0.0169037 0.8738044 -0.3930836 -2.0269511 0.7729527 0.7679715 0.6557653 -1.3755868 25 S -2.4136468 0.0056725 -0.1892324 0.0431530 -2.7576962 -0.5899957 -0.0342056 -0.9617250 -3.0815915 26 S -1.5893379 0.0169037 0.8738044 0.3930836 -2.0269511 -0.7729527 0.7679715 -0.6557653 -1.3755868 27 S -2.4136468 -0.0056725 -0.1892324 -0.0431530 -2.7576962 0.5899957 -0.0342056 0.9617250 -3.0815915 28 S -4.8839671 0.2108886 -0.1484896 -0.0856564 -2.5250030 0.3203079 -0.0548819 0.4467190 -3.7314333 29 S -4.8839671 0.2108886 -0.1484896 -0.0856564 -2.5250030 0.3203079 -0.0548819 0.4467190 -3.7314333 30 S -1.5893379 -0.0169037 0.8738044 -0.3930836 -2.0269511 0.7729527 0.7679715 0.6557653 -1.3755868 31 S -3.7357911 0.1371316 -0.0631079 0.1934883 -3.1965892 0.2800534 0.0668428 0.4063947 -2.9675727 32 S -4.0988787 0.0906245 -0.4942720 -0.1125976 -2.2694752 -0.3061832 -0.5188501 -0.1992195 -2.3198518 33 S -2.1958141 -0.1492473 -0.2182038 -0.1897348 -2.6973608 0.0657453 -0.2103852 -0.0106970 -2.3509043 34 S -4.0988787 -0.0906245 -0.4942720 0.1125976 -2.2694752 0.3061832 -0.5188501 0.1992195 -2.3198518 35 S -3.7357911 -0.1371316 -0.0631079 -0.1934883 -3.1965892 -0.2800534 0.0668428 -0.4063947 -2.9675727 36 S -2.1958141 0.1492473 -0.2182038 0.1897348 -2.6973608 -0.0657453 -0.2103852 0.0106970 -2.3509043 37 S -3.7357911 -0.1371316 -0.0631079 -0.1934883 -3.1965892 -0.2800534 0.0668428 -0.4063947 -2.9675727 38 S -2.4136468 0.0056725 -0.1892324 0.0431530 -2.7576962 -0.5899957 -0.0342056 -0.9617250 -3.0815915 39 S -3.7357911 0.1371316 -0.0631079 0.1934883 -3.1965892 0.2800534 0.0668428 0.4063947 -2.9675727 40 S -4.0988787 -0.0906245 -0.4942720 0.1125976 -2.2694752 0.3061832 -0.5188501 0.1992195 -2.3198518 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (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 ... [ 12 3 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.42, Number of G-points: 299, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/38) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 38 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 1.015 ( 0.000 0.000 0.000) 0.000 1.093 ( 0.000 0.000 0.000) 0.000 1.198 ( 0.000 0.000 0.000) 0.000 1.219 ( 0.000 0.000 0.000) 0.000 1.242 ( 0.000 0.000 0.000) 0.000 1.261 ( 0.000 0.000 0.000) 0.000 1.276 ( 0.000 0.000 0.000) 0.000 1.348 ( 0.000 0.000 0.000) 0.000 1.408 ( 0.000 0.000 0.000) 0.000 1.455 ( 0.000 0.000 0.000) 0.000 1.467 ( 0.000 0.000 0.000) 0.000 1.509 ( 0.000 0.000 0.000) 0.000 1.555 ( 0.000 0.000 0.000) 0.000 1.607 ( 0.000 0.000 0.000) 0.000 1.667 ( 0.000 0.000 0.000) 0.000 1.730 ( 0.000 0.000 0.000) 0.000 1.745 ( 0.000 0.000 0.000) 0.000 1.769 ( 0.000 0.000 0.000) 0.000 1.778 ( 0.000 0.000 0.000) 0.000 1.823 ( 0.000 0.000 0.000) 0.000 1.940 ( 0.000 0.000 0.000) 0.000 1.944 ( 0.000 0.000 0.000) 0.000 2.031 ( 0.000 0.000 0.000) 0.000 2.081 ( 0.000 0.000 0.000) 0.000 2.102 ( 0.000 0.000 0.000) 0.000 2.134 ( 0.000 0.000 0.000) 0.000 2.218 ( 0.000 0.000 0.000) 0.000 2.221 ( 0.000 0.000 0.000) 0.000 2.414 ( 0.000 0.000 0.000) 0.000 2.418 ( 0.000 0.000 0.000) 0.000 2.432 ( 0.000 0.000 0.000) 0.000 2.492 ( 0.000 0.000 0.000) 0.000 2.501 ( 0.000 0.000 0.000) 0.000 2.526 ( 0.000 0.000 0.000) 0.000 2.590 ( 0.000 0.000 0.000) 0.000 2.639 ( 0.000 0.000 0.000) 0.000 2.795 ( 0.000 0.000 0.000) 0.000 2.950 ( 0.000 0.000 0.000) 0.000 2.960 ( 0.000 0.000 0.000) 0.000 3.229 ( 0.000 0.000 0.000) 0.000 3.297 ( 0.000 0.000 0.000) 0.000 3.386 ( 0.000 0.000 0.000) 0.000 3.404 ( 0.000 0.000 0.000) 0.000 3.641 ( 0.000 0.000 0.000) 0.000 3.651 ( 0.000 0.000 0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 3.723 ( 0.000 0.000 0.000) 0.000 3.887 ( 0.000 0.000 0.000) 0.000 3.938 ( 0.000 0.000 0.000) 0.000 4.025 ( 0.000 0.000 0.000) 0.000 4.098 ( 0.000 0.000 0.000) 0.000 4.103 ( 0.000 0.000 0.000) 0.000 4.163 ( 0.000 0.000 0.000) 0.000 4.212 ( 0.000 0.000 0.000) 0.000 4.215 ( 0.000 0.000 0.000) 0.000 4.376 ( 0.000 0.000 0.000) 0.000 4.478 ( 0.000 0.000 0.000) 0.000 4.542 ( 0.000 0.000 0.000) 0.000 4.579 ( 0.000 0.000 0.000) 0.000 4.603 ( 0.000 0.000 0.000) 0.000 4.768 ( 0.000 0.000 0.000) 0.000 4.971 ( 0.000 0.000 0.000) 0.000 5.082 ( 0.000 0.000 0.000) 0.000 5.102 ( 0.000 0.000 0.000) 0.000 5.176 ( 0.000 0.000 0.000) 0.000 5.247 ( 0.000 0.000 0.000) 0.000 5.294 ( 0.000 0.000 0.000) 0.000 5.302 ( 0.000 0.000 0.000) 0.000 5.423 ( 0.000 0.000 0.000) 0.000 5.446 ( 0.000 0.000 0.000) 0.000 5.481 ( 0.000 0.000 0.000) 0.000 5.572 ( 0.000 0.000 0.000) 0.000 5.716 ( 0.000 0.000 0.000) 0.000 5.737 ( 0.000 0.000 0.000) 0.000 5.838 ( 0.000 0.000 0.000) 0.000 5.992 ( 0.000 0.000 0.000) 0.000 6.111 ( 0.000 0.000 0.000) 0.000 6.146 ( 0.000 0.000 0.000) 0.000 6.328 ( 0.000 0.000 0.000) 0.000 6.330 ( 0.000 0.000 0.000) 0.000 6.352 ( 0.000 0.000 0.000) 0.000 6.463 ( 0.000 0.000 0.000) 0.000 6.488 ( 0.000 0.000 0.000) 0.000 6.566 ( 0.000 0.000 0.000) 0.000 6.679 ( 0.000 0.000 0.000) 0.000 6.730 ( 0.000 0.000 0.000) 0.000 6.822 ( 0.000 0.000 0.000) 0.000 6.834 ( 0.000 0.000 0.000) 0.000 6.870 ( 0.000 0.000 0.000) 0.000 7.006 ( 0.000 0.000 0.000) 0.000 7.037 ( 0.000 0.000 0.000) 0.000 7.057 ( 0.000 0.000 0.000) 0.000 7.141 ( 0.000 0.000 0.000) 0.000 7.341 ( 0.000 0.000 0.000) 0.000 7.427 ( 0.000 0.000 0.000) 0.000 7.464 ( 0.000 0.000 0.000) 0.000 7.477 ( 0.000 0.000 0.000) 0.000 7.646 ( 0.000 0.000 0.000) 0.000 7.675 ( 0.000 0.000 0.000) 0.000 7.676 ( 0.000 0.000 0.000) 0.000 7.706 ( 0.000 0.000 0.000) 0.000 7.740 ( 0.000 0.000 0.000) 0.000 7.787 ( 0.000 0.000 0.000) 0.000 7.823 ( 0.000 0.000 0.000) 0.000 7.848 ( 0.000 0.000 0.000) 0.000 7.848 ( 0.000 0.000 0.000) 0.000 8.080 ( 0.000 0.000 0.000) 0.000 8.201 ( 0.000 0.000 0.000) 0.000 8.327 ( 0.000 0.000 0.000) 0.000 8.410 ( 0.000 0.000 0.000) 0.000 8.431 ( 0.000 0.000 0.000) 0.000 8.628 ( 0.000 0.000 0.000) 0.000 8.675 ( 0.000 0.000 0.000) 0.000 8.801 ( 0.000 0.000 0.000) 0.000 8.877 ( 0.000 0.000 0.000) 0.000 12.712 ( 0.000 0.000 0.000) 0.000 12.722 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/38) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.385 ( 19.006 0.000 -0.465) 19.012 0.480 ( 23.692 0.000 -6.432) 24.549 0.726 ( 35.300 0.000 6.792) 35.947 1.009 ( 1.084 0.000 0.744) 1.315 1.146 ( 5.261 0.000 1.175) 5.391 1.178 ( 0.065 0.000 -3.496) 3.497 1.200 ( 1.538 0.000 -13.583) 13.670 1.263 ( 3.628 0.000 -1.202) 3.821 1.280 ( -1.050 0.000 -5.991) 6.083 1.342 ( 3.954 0.000 14.844) 15.362 1.362 ( 5.180 0.000 4.753) 7.031 1.462 ( 3.865 0.000 3.122) 4.968 1.488 ( 0.101 0.000 3.113) 3.114 1.537 ( 7.720 0.000 3.984) 8.688 1.556 ( 3.822 0.000 1.185) 4.002 1.637 ( 4.580 0.000 0.724) 4.637 1.652 ( 4.683 0.000 -2.273) 5.206 1.768 ( 0.924 0.000 -0.518) 1.059 1.780 ( 3.542 0.000 -1.471) 3.836 1.798 ( 7.675 0.000 2.170) 7.976 1.833 ( 5.492 0.000 -2.342) 5.971 1.849 ( 6.334 0.000 -0.794) 6.384 1.892 ( 5.973 0.000 -0.185) 5.976 1.968 ( 3.171 0.000 -4.264) 5.314 1.982 ( 4.378 0.000 0.394) 4.395 2.049 ( 2.499 0.000 -0.308) 2.518 2.095 ( 0.556 0.000 -2.107) 2.179 2.177 ( 6.142 0.000 2.308) 6.561 2.211 ( 4.701 0.000 2.706) 5.424 2.231 ( 2.836 0.000 -2.684) 3.905 2.275 ( 5.170 0.000 -5.552) 7.586 2.439 ( 2.206 0.000 -1.373) 2.599 2.469 ( 3.442 0.000 3.211) 4.707 2.490 ( 3.689 0.000 1.986) 4.189 2.552 ( 5.045 0.000 -0.318) 5.055 2.577 ( 6.760 0.000 3.332) 7.536 2.585 ( 8.050 0.000 1.429) 8.176 2.647 ( 6.056 0.000 -6.041) 8.554 2.704 ( 3.583 0.000 3.055) 4.709 2.854 ( 1.710 0.000 -7.491) 7.683 2.968 ( 0.508 0.000 2.822) 2.867 2.978 ( 2.648 0.000 0.368) 2.673 3.197 ( -2.683 0.000 0.734) 2.782 3.277 ( -4.465 0.000 -1.635) 4.755 3.393 ( 0.040 0.000 0.112) 0.119 3.425 ( 1.581 0.000 1.751) 2.359 3.590 ( -5.170 0.000 -0.760) 5.226 3.618 ( -3.200 0.000 -1.821) 3.682 3.725 ( -0.187 0.000 0.662) 0.688 3.819 ( 0.615 0.000 -3.645) 3.697 3.910 ( -1.903 0.000 2.803) 3.388 4.023 ( 7.026 0.000 2.841) 7.579 4.058 ( -0.940 0.000 2.102) 2.303 4.104 ( -1.228 0.000 -3.409) 3.623 4.212 ( 5.793 0.000 -0.762) 5.843 4.221 ( -0.239 0.000 -1.003) 1.031 4.394 ( 17.466 0.000 2.270) 17.613 4.418 ( 17.383 0.000 -4.170) 17.876 4.501 ( 4.679 0.000 1.473) 4.905 4.534 ( -1.093 0.000 0.577) 1.236 4.606 ( 6.834 0.000 1.017) 6.910 4.693 ( 5.965 0.000 1.381) 6.123 4.784 ( 5.701 0.000 -0.543) 5.727 4.939 ( -2.840 0.000 -0.157) 2.844 4.952 ( -8.595 0.000 5.067) 9.977 5.141 ( -3.555 0.000 0.318) 3.569 5.162 ( 3.633 0.000 0.567) 3.677 5.233 ( -3.129 0.000 -1.849) 3.635 5.236 ( -1.509 0.000 1.950) 2.465 5.342 ( -0.391 0.000 3.552) 3.573 5.344 ( -2.099 0.000 1.470) 2.563 5.443 ( -4.061 0.000 0.520) 4.094 5.475 ( -0.681 0.000 -11.496) 11.516 5.532 ( 2.321 0.000 1.326) 2.673 5.683 ( -1.304 0.000 -4.262) 4.457 5.767 ( 2.455 0.000 -6.738) 7.171 5.790 ( -8.296 0.000 5.749) 10.093 5.869 ( -9.934 0.000 -4.215) 10.791 5.879 ( 1.605 0.000 5.764) 5.983 6.099 ( -1.293 0.000 -1.243) 1.794 6.108 ( -13.409 0.000 1.339) 13.475 6.302 ( -2.510 0.000 0.271) 2.524 6.323 ( -9.176 0.000 -7.431) 11.807 6.372 ( -5.101 0.000 -2.157) 5.538 6.465 ( 3.847 0.000 -2.782) 4.748 6.475 ( -11.751 0.000 -0.019) 11.751 6.642 ( -14.096 0.000 2.215) 14.269 6.662 ( -8.839 0.000 -0.455) 8.850 6.678 ( -3.167 0.000 4.396) 5.418 6.727 ( -4.143 0.000 -8.367) 9.337 6.816 ( -7.841 0.000 -0.659) 7.868 6.865 ( -9.541 0.000 -2.218) 9.795 7.010 ( 3.639 0.000 6.376) 7.342 7.074 ( 0.186 0.000 2.881) 2.887 7.234 ( 2.604 0.000 3.085) 4.037 7.303 ( -3.340 0.000 -3.393) 4.761 7.336 ( -4.081 0.000 -0.359) 4.097 7.439 ( -2.445 0.000 5.390) 5.919 7.537 ( -1.991 0.000 -6.130) 6.446 7.560 ( 3.235 0.000 -0.469) 3.269 7.582 ( -3.993 0.000 3.326) 5.197 7.602 ( -4.525 0.000 1.488) 4.764 7.684 ( -5.094 0.000 -4.070) 6.520 7.686 ( 0.600 0.000 -0.354) 0.696 7.747 ( -3.781 0.000 7.317) 8.236 7.830 ( 0.784 0.000 1.092) 1.344 7.834 ( -0.127 0.000 -0.871) 0.880 7.946 ( 3.406 0.000 -0.621) 3.462 7.981 ( -1.317 0.000 12.244) 12.314 8.057 ( -2.812 0.000 -3.372) 4.391 8.213 ( 0.999 0.000 0.084) 1.002 8.304 ( -2.353 0.000 -0.770) 2.476 8.399 ( -1.075 0.000 -1.228) 1.632 8.464 ( 1.009 0.000 2.331) 2.540 8.621 ( -0.737 0.000 0.228) 0.772 8.651 ( -2.413 0.000 0.398) 2.446 8.780 ( -2.048 0.000 -0.774) 2.189 8.839 ( -3.504 0.000 0.818) 3.599 12.710 ( -0.155 0.000 0.023) 0.156 12.720 ( -0.205 0.000 -0.009) 0.205 ======================= Grid point 2 (3/38) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 19.155 0.000 -0.014) 19.155 0.925 ( 20.549 0.000 -3.797) 20.897 1.107 ( 8.865 0.000 -0.361) 8.872 1.210 ( 3.290 0.000 -3.129) 4.540 1.235 ( 8.697 0.000 -3.090) 9.230 1.297 ( 9.366 0.000 -3.996) 10.183 1.346 ( 8.547 0.000 -0.739) 8.579 1.389 ( 10.268 0.000 0.191) 10.270 1.438 ( 17.219 0.000 11.131) 20.504 1.455 ( 12.369 0.000 1.245) 12.432 1.519 ( 8.395 0.000 2.784) 8.845 1.540 ( 6.100 0.000 4.151) 7.379 1.564 ( 5.876 0.000 -0.804) 5.930 1.660 ( 6.247 0.000 1.274) 6.375 1.693 ( 6.714 0.000 1.505) 6.881 1.744 ( 4.889 0.000 -3.099) 5.789 1.787 ( 9.648 0.000 2.117) 9.878 1.812 ( 4.266 0.000 2.117) 4.763 1.873 ( 4.408 0.000 0.868) 4.493 1.882 ( 5.899 0.000 -5.559) 8.106 1.909 ( 2.641 0.000 0.189) 2.648 1.985 ( 3.276 0.000 1.112) 3.460 2.052 ( 5.244 0.000 2.353) 5.748 2.081 ( 6.187 0.000 -4.342) 7.558 2.130 ( 4.734 0.000 -2.841) 5.521 2.140 ( 6.215 0.000 -0.773) 6.262 2.168 ( 14.915 0.000 -0.210) 14.917 2.257 ( 2.563 0.000 -0.388) 2.592 2.298 ( 4.066 0.000 -2.278) 4.661 2.317 ( 5.050 0.000 2.516) 5.642 2.436 ( 9.132 0.000 -3.001) 9.613 2.476 ( 0.017 0.000 2.567) 2.567 2.543 ( 3.314 0.000 -3.038) 4.496 2.580 ( 6.919 0.000 4.476) 8.240 2.651 ( 5.230 0.000 -0.472) 5.252 2.746 ( 7.757 0.000 0.732) 7.792 2.754 ( 2.602 0.000 -1.588) 3.049 2.807 ( 9.653 0.000 6.445) 11.607 2.810 ( 6.047 0.000 -5.549) 8.207 2.893 ( 4.432 0.000 -2.074) 4.893 2.989 ( 1.916 0.000 1.573) 2.479 3.024 ( 0.504 0.000 -2.262) 2.318 3.153 ( -1.050 0.000 0.227) 1.074 3.174 ( -4.545 0.000 1.437) 4.767 3.395 ( 0.082 0.000 -0.158) 0.178 3.457 ( 1.017 0.000 4.079) 4.204 3.482 ( -3.686 0.000 -0.877) 3.789 3.531 ( -4.182 0.000 -1.783) 4.546 3.696 ( -3.138 0.000 1.154) 3.343 3.779 ( -5.416 0.000 -0.954) 5.500 3.885 ( 0.232 0.000 1.360) 1.379 4.041 ( 0.596 0.000 -0.564) 0.820 4.062 ( -2.152 0.000 -0.200) 2.161 4.063 ( -0.321 0.000 -0.907) 0.962 4.214 ( -0.367 0.000 0.354) 0.510 4.263 ( -0.815 0.000 0.485) 0.948 4.528 ( 0.406 0.000 1.414) 1.471 4.581 ( 2.635 0.000 -0.000) 2.635 4.602 ( 1.416 0.000 -0.261) 1.440 4.640 ( -3.042 0.000 -1.485) 3.385 4.706 ( -5.052 0.000 1.478) 5.264 4.746 ( -7.426 0.000 -1.669) 7.612 4.917 ( 16.227 0.000 -1.419) 16.289 4.939 ( 11.641 0.000 1.229) 11.706 5.024 ( -0.749 0.000 3.809) 3.881 5.032 ( -6.237 0.000 0.248) 6.242 5.140 ( -6.531 0.000 -2.105) 6.862 5.168 ( -0.014 0.000 3.459) 3.459 5.253 ( -7.116 0.000 -0.846) 7.166 5.292 ( 8.124 0.000 -3.308) 8.772 5.347 ( -3.534 0.000 -0.538) 3.575 5.381 ( 3.614 0.000 3.185) 4.817 5.520 ( -4.829 0.000 -2.915) 5.640 5.542 ( 6.030 0.000 -1.900) 6.322 5.662 ( -3.933 0.000 -2.865) 4.866 5.680 ( -1.388 0.000 -0.670) 1.541 5.699 ( 0.124 0.000 2.345) 2.348 5.803 ( -2.673 0.000 -1.290) 2.968 5.892 ( -1.699 0.000 4.603) 4.906 5.947 ( -2.294 0.000 2.368) 3.297 5.964 ( -16.625 0.000 -3.287) 16.947 6.076 ( -4.132 0.000 -2.719) 4.946 6.219 ( -9.039 0.000 0.189) 9.041 6.251 ( -7.220 0.000 -0.851) 7.270 6.290 ( -1.358 0.000 0.339) 1.399 6.334 ( -9.034 0.000 4.366) 10.034 6.423 ( -8.287 0.000 7.368) 11.088 6.575 ( 2.472 0.000 -0.063) 2.473 6.599 ( -8.758 0.000 -1.416) 8.872 6.646 ( -0.479 0.000 -4.786) 4.810 6.681 ( -2.624 0.000 -8.198) 8.607 6.732 ( -2.528 0.000 -7.793) 8.192 7.045 ( -3.682 0.000 1.184) 3.868 7.071 ( -2.234 0.000 9.576) 9.833 7.147 ( -5.411 0.000 0.727) 5.459 7.225 ( -3.275 0.000 -0.774) 3.365 7.340 ( 0.347 0.000 0.874) 0.940 7.377 ( -3.842 0.000 4.594) 5.989 7.414 ( -7.962 0.000 -5.652) 9.764 7.418 ( -9.808 0.000 0.592) 9.826 7.526 ( -4.821 0.000 -1.099) 4.944 7.593 ( -2.253 0.000 -2.101) 3.081 7.641 ( -6.235 0.000 8.788) 10.775 7.645 ( 0.863 0.000 -0.633) 1.070 7.685 ( -0.907 0.000 -0.864) 1.253 7.778 ( -6.336 0.000 -0.797) 6.386 7.817 ( -3.197 0.000 1.078) 3.374 7.896 ( -6.574 0.000 -1.861) 6.832 7.942 ( -3.104 0.000 3.069) 4.365 7.981 ( -4.771 0.000 -3.073) 5.675 8.232 ( 0.778 0.000 -0.912) 1.199 8.240 ( -3.530 0.000 0.570) 3.576 8.357 ( -2.870 0.000 -2.780) 3.996 8.451 ( -3.240 0.000 3.206) 4.558 8.593 ( -2.229 0.000 0.308) 2.250 8.594 ( -2.945 0.000 -0.092) 2.947 8.719 ( -3.717 0.000 -1.068) 3.867 8.756 ( -4.432 0.000 0.982) 4.540 12.706 ( -0.254 0.000 0.028) 0.256 12.714 ( -0.368 0.000 -0.021) 0.369 ======================= Grid point 3 (4/38) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( 17.547 0.000 0.727) 17.562 1.280 ( 14.660 0.000 -1.557) 14.742 1.314 ( 8.382 0.000 -4.610) 9.566 1.351 ( 12.851 0.000 4.712) 13.687 1.388 ( 7.613 0.000 -3.440) 8.354 1.505 ( 10.036 0.000 1.273) 10.116 1.561 ( 11.098 0.000 1.230) 11.166 1.562 ( 8.075 0.000 1.048) 8.143 1.607 ( 9.019 0.000 1.797) 9.196 1.640 ( 4.256 0.000 -0.427) 4.277 1.658 ( 6.435 0.000 -0.266) 6.440 1.712 ( 7.940 0.000 -1.439) 8.070 1.754 ( 5.931 0.000 5.023) 7.772 1.801 ( 4.452 0.000 -0.553) 4.486 1.815 ( 4.658 0.000 -0.798) 4.726 1.851 ( 8.522 0.000 -0.976) 8.578 1.901 ( 1.717 0.000 -2.034) 2.661 1.937 ( 4.472 0.000 0.862) 4.554 1.950 ( 1.923 0.000 3.778) 4.239 1.990 ( 4.870 0.000 0.173) 4.873 2.059 ( 5.709 0.000 1.601) 5.929 2.063 ( 4.138 0.000 -2.675) 4.927 2.162 ( 2.561 0.000 -5.734) 6.280 2.183 ( 8.815 0.000 1.021) 8.874 2.223 ( 1.587 0.000 -0.009) 1.587 2.265 ( 10.619 0.000 1.837) 10.776 2.297 ( 1.752 0.000 4.342) 4.682 2.354 ( -2.910 0.000 -0.074) 2.911 2.413 ( 6.624 0.000 -1.525) 6.797 2.448 ( 8.620 0.000 -3.074) 9.152 2.490 ( 6.459 0.000 2.155) 6.809 2.568 ( 1.912 0.000 -3.395) 3.897 2.653 ( 7.094 0.000 -3.462) 7.894 2.686 ( 1.530 0.000 3.488) 3.809 2.743 ( -7.466 0.000 -2.516) 7.878 2.763 ( 4.820 0.000 -0.389) 4.836 2.806 ( 4.265 0.000 2.473) 4.930 2.823 ( -0.063 0.000 -0.201) 0.210 2.921 ( 1.531 0.000 2.881) 3.263 2.982 ( -2.724 0.000 -3.484) 4.422 2.999 ( 0.068 0.000 4.709) 4.710 3.045 ( 1.839 0.000 -0.784) 1.999 3.169 ( 2.424 0.000 -2.586) 3.544 3.187 ( 5.768 0.000 2.165) 6.161 3.325 ( -5.585 0.000 -3.613) 6.652 3.457 ( -0.494 0.000 3.178) 3.217 3.525 ( 6.718 0.000 -0.318) 6.726 3.568 ( 5.651 0.000 2.255) 6.085 3.622 ( -2.739 0.000 0.990) 2.912 3.646 ( -2.535 0.000 -0.928) 2.699 3.932 ( 3.665 0.000 -0.168) 3.669 4.017 ( -2.345 0.000 1.417) 2.740 4.057 ( 0.261 0.000 -0.528) 0.589 4.084 ( 3.229 0.000 -0.873) 3.345 4.209 ( -0.198 0.000 0.905) 0.926 4.243 ( -0.313 0.000 -0.065) 0.320 4.448 ( -5.473 0.000 -3.628) 6.566 4.519 ( -6.037 0.000 0.288) 6.044 4.556 ( 0.617 0.000 0.644) 0.892 4.636 ( 0.034 0.000 -2.258) 2.258 4.681 ( 2.715 0.000 -2.561) 3.733 4.723 ( -2.176 0.000 2.824) 3.566 4.828 ( -11.134 0.000 -5.656) 12.489 4.855 ( -10.429 0.000 1.408) 10.523 4.876 ( -15.961 0.000 -0.758) 15.979 4.970 ( -12.595 0.000 2.419) 12.825 4.971 ( -18.973 0.000 1.944) 19.072 5.114 ( -9.309 0.000 -0.715) 9.337 5.196 ( 2.817 0.000 2.206) 3.578 5.288 ( -2.847 0.000 -1.921) 3.434 5.335 ( 1.426 0.000 -1.099) 1.800 5.348 ( 1.355 0.000 -1.786) 2.241 5.475 ( 2.480 0.000 4.222) 4.897 5.534 ( -11.576 0.000 -0.856) 11.607 5.610 ( -2.043 0.000 1.879) 2.776 5.628 ( -0.202 0.000 2.208) 2.217 5.745 ( -1.429 0.000 4.520) 4.740 5.749 ( 2.862 0.000 -2.093) 3.546 5.846 ( 2.571 0.000 -0.048) 2.572 5.846 ( 0.330 0.000 1.385) 1.424 5.973 ( -0.093 0.000 1.034) 1.038 6.000 ( -2.676 0.000 -4.926) 5.606 6.149 ( -1.653 0.000 -6.597) 6.801 6.202 ( -2.484 0.000 2.339) 3.412 6.283 ( -2.642 0.000 -0.573) 2.703 6.309 ( 5.936 0.000 3.789) 7.042 6.340 ( 3.021 0.000 1.773) 3.503 6.552 ( 5.882 0.000 3.165) 6.679 6.590 ( 0.517 0.000 0.556) 0.759 6.643 ( -5.224 0.000 -2.147) 5.648 6.645 ( -0.271 0.000 -6.071) 6.077 6.729 ( 3.089 0.000 -5.483) 6.294 6.892 ( -11.780 0.000 6.680) 13.542 6.926 ( -7.033 0.000 -1.201) 7.135 7.118 ( -1.779 0.000 5.008) 5.315 7.190 ( -0.503 0.000 1.774) 1.844 7.219 ( -8.645 0.000 -2.822) 9.094 7.249 ( -7.411 0.000 -7.450) 10.508 7.294 ( -4.510 0.000 0.266) 4.518 7.308 ( -2.520 0.000 4.896) 5.506 7.432 ( -3.920 0.000 3.716) 5.401 7.492 ( -9.467 0.000 -0.353) 9.473 7.501 ( -9.221 0.000 -2.048) 9.446 7.614 ( -0.985 0.000 -0.373) 1.053 7.636 ( -4.163 0.000 -1.417) 4.398 7.641 ( -6.289 0.000 2.410) 6.735 7.741 ( -2.662 0.000 2.016) 3.339 7.756 ( -7.653 0.000 -3.793) 8.541 7.856 ( -5.289 0.000 -2.713) 5.945 7.876 ( -3.051 0.000 2.412) 3.889 8.179 ( -2.338 0.000 2.052) 3.110 8.237 ( -0.214 0.000 -1.139) 1.159 8.291 ( -3.099 0.000 -2.426) 3.935 8.349 ( -6.346 0.000 2.151) 6.700 8.539 ( -2.452 0.000 -0.096) 2.454 8.539 ( -2.784 0.000 0.153) 2.788 8.641 ( -3.643 0.000 -0.796) 3.729 8.676 ( -3.473 0.000 0.623) 3.528 12.701 ( -0.235 0.000 0.029) 0.237 12.706 ( -0.369 0.000 -0.030) 0.370 ======================= Grid point 4 (5/38) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 10.746 0.000 1.031) 10.795 1.465 ( 6.971 0.000 0.379) 6.981 1.493 ( 6.099 0.000 -0.821) 6.154 1.528 ( 6.215 0.000 -1.642) 6.428 1.613 ( 10.830 0.000 1.838) 10.985 1.676 ( 6.920 0.000 1.962) 7.192 1.701 ( -0.689 0.000 -1.294) 1.466 1.706 ( 2.897 0.000 0.093) 2.899 1.727 ( 7.652 0.000 1.306) 7.762 1.746 ( 5.338 0.000 -0.012) 5.338 1.800 ( 4.858 0.000 -0.378) 4.873 1.827 ( 3.349 0.000 0.607) 3.404 1.847 ( 4.318 0.000 -0.589) 4.358 1.880 ( 3.254 0.000 0.155) 3.257 1.902 ( 4.268 0.000 1.331) 4.470 1.905 ( -0.074 0.000 -1.732) 1.733 1.933 ( -2.348 0.000 0.098) 2.350 1.970 ( 1.922 0.000 -1.183) 2.256 2.016 ( 3.189 0.000 -0.672) 3.259 2.061 ( 0.868 0.000 -3.107) 3.226 2.107 ( 1.437 0.000 0.523) 1.529 2.117 ( -3.537 0.000 2.851) 4.543 2.167 ( -2.353 0.000 -2.121) 3.168 2.182 ( -1.394 0.000 -0.327) 1.432 2.257 ( 3.746 0.000 -1.809) 4.160 2.304 ( 2.570 0.000 -1.223) 2.846 2.327 ( 0.244 0.000 4.755) 4.761 2.407 ( -4.503 0.000 0.769) 4.568 2.433 ( -10.761 0.000 -0.761) 10.788 2.495 ( -4.208 0.000 -4.624) 6.252 2.544 ( 5.701 0.000 1.238) 5.834 2.600 ( 3.963 0.000 5.251) 6.579 2.666 ( -6.866 0.000 -1.903) 7.124 2.721 ( 6.741 0.000 -0.854) 6.795 2.785 ( 0.800 0.000 -0.672) 1.045 2.798 ( 4.475 0.000 -0.580) 4.512 2.835 ( 4.557 0.000 2.772) 5.334 2.907 ( 1.991 0.000 -1.583) 2.543 2.929 ( 1.069 0.000 -0.152) 1.080 2.945 ( -2.710 0.000 2.379) 3.606 3.051 ( 0.460 0.000 -2.008) 2.060 3.069 ( 9.790 0.000 2.594) 10.128 3.163 ( -5.190 0.000 -3.733) 6.393 3.195 ( 0.704 0.000 0.238) 0.743 3.332 ( 3.243 0.000 1.421) 3.541 3.402 ( -4.405 0.000 1.094) 4.539 3.617 ( 6.097 0.000 1.014) 6.180 3.639 ( 2.737 0.000 -0.112) 2.739 3.706 ( 9.261 0.000 -3.408) 9.868 3.820 ( 8.337 0.000 4.068) 9.276 3.958 ( -4.076 0.000 1.312) 4.281 3.962 ( -5.438 0.000 0.358) 5.450 4.097 ( 3.674 0.000 0.851) 3.772 4.119 ( -9.733 0.000 -3.797) 10.448 4.176 ( 3.478 0.000 -1.956) 3.991 4.237 ( -18.126 0.000 -1.018) 18.155 4.264 ( 1.597 0.000 -3.102) 3.489 4.302 ( -15.705 0.000 0.953) 15.734 4.442 ( -26.606 0.000 1.054) 26.627 4.497 ( -6.159 0.000 7.518) 9.719 4.566 ( -2.029 0.000 -1.060) 2.289 4.566 ( 2.175 0.000 -1.170) 2.470 4.637 ( 3.921 0.000 -0.536) 3.958 4.723 ( 6.763 0.000 -2.241) 7.125 4.824 ( 3.240 0.000 -2.834) 4.305 4.839 ( 5.478 0.000 -0.076) 5.478 4.891 ( 2.253 0.000 0.095) 2.255 5.045 ( 3.515 0.000 -0.044) 3.515 5.219 ( -0.205 0.000 0.914) 0.937 5.277 ( -0.752 0.000 -0.280) 0.802 5.363 ( 1.343 0.000 -1.189) 1.793 5.403 ( 3.583 0.000 -0.713) 3.653 5.422 ( -1.574 0.000 1.046) 1.890 5.470 ( -2.748 0.000 6.769) 7.306 5.601 ( 0.057 0.000 0.925) 0.927 5.617 ( -0.458 0.000 -1.028) 1.125 5.685 ( -2.579 0.000 1.764) 3.124 5.751 ( -1.941 0.000 0.288) 1.962 5.858 ( -0.179 0.000 2.103) 2.110 5.891 ( -1.697 0.000 -1.762) 2.446 5.918 ( -5.437 0.000 -1.609) 5.670 5.923 ( -2.483 0.000 0.408) 2.516 6.117 ( -2.434 0.000 1.663) 2.947 6.135 ( -0.611 0.000 -9.509) 9.529 6.240 ( -6.308 0.000 4.393) 7.687 6.300 ( 0.847 0.000 -5.025) 5.096 6.435 ( -13.750 0.000 2.221) 13.928 6.492 ( 1.255 0.000 3.515) 3.732 6.564 ( -6.333 0.000 -2.393) 6.770 6.584 ( -3.096 0.000 -0.613) 3.156 6.666 ( -2.020 0.000 -0.855) 2.194 6.692 ( -6.607 0.000 0.562) 6.631 6.762 ( 2.031 0.000 5.220) 5.601 6.824 ( -3.247 0.000 -2.597) 4.158 7.024 ( -7.299 0.000 5.028) 8.863 7.060 ( -10.004 0.000 -5.552) 11.441 7.112 ( -3.347 0.000 1.442) 3.644 7.186 ( -7.667 0.000 -3.212) 8.313 7.211 ( -2.211 0.000 -0.738) 2.331 7.262 ( -1.166 0.000 -0.542) 1.286 7.332 ( -1.549 0.000 0.540) 1.640 7.336 ( -4.947 0.000 1.296) 5.115 7.396 ( 0.009 0.000 3.092) 3.092 7.492 ( -6.872 0.000 0.251) 6.877 7.568 ( -0.836 0.000 1.268) 1.519 7.573 ( -7.715 0.000 -6.023) 9.788 7.637 ( 1.864 0.000 -0.188) 1.873 7.747 ( 2.916 0.000 1.582) 3.317 7.800 ( -1.332 0.000 -1.992) 2.396 7.840 ( -0.820 0.000 2.375) 2.513 8.163 ( 0.681 0.000 1.767) 1.893 8.223 ( -1.820 0.000 -1.167) 2.163 8.235 ( -3.636 0.000 0.593) 3.684 8.241 ( -1.461 0.000 -0.600) 1.580 8.498 ( -0.921 0.000 0.210) 0.945 8.501 ( -1.091 0.000 -0.215) 1.112 8.579 ( -2.403 0.000 -0.140) 2.407 8.620 ( -2.163 0.000 0.060) 2.164 12.697 ( -0.152 0.000 0.033) 0.156 12.700 ( -0.269 0.000 -0.029) 0.271 ======================= Grid point 5 (6/38) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( -10.481 0.000 -2.972) 10.894 1.489 ( -2.496 0.000 0.688) 2.589 1.566 ( -5.400 0.000 -0.215) 5.404 1.615 ( -9.720 0.000 -0.049) 9.720 1.632 ( 2.518 0.000 0.303) 2.536 1.639 ( 1.883 0.000 -0.972) 2.119 1.738 ( 2.809 0.000 -0.334) 2.829 1.762 ( -2.172 0.000 0.607) 2.255 1.799 ( 1.406 0.000 1.371) 1.964 1.809 ( 3.281 0.000 0.178) 3.286 1.853 ( 4.536 0.000 -0.017) 4.537 1.870 ( 0.565 0.000 0.123) 0.578 1.896 ( -0.536 0.000 0.987) 1.123 1.913 ( 1.972 0.000 -2.616) 3.277 1.933 ( 2.985 0.000 1.206) 3.219 1.935 ( 4.779 0.000 -1.232) 4.935 1.970 ( -0.096 0.000 -1.697) 1.700 2.004 ( 1.621 0.000 -1.055) 1.934 2.045 ( -3.560 0.000 0.047) 3.560 2.059 ( 0.458 0.000 1.719) 1.779 2.076 ( 2.131 0.000 2.133) 3.015 2.100 ( -0.342 0.000 2.413) 2.437 2.135 ( -2.393 0.000 0.840) 2.536 2.150 ( -3.547 0.000 -0.416) 3.571 2.266 ( -3.031 0.000 -0.350) 3.051 2.291 ( 0.283 0.000 0.425) 0.510 2.314 ( 1.926 0.000 -3.139) 3.682 2.335 ( -0.873 0.000 -2.154) 2.325 2.369 ( 3.250 0.000 2.506) 4.104 2.500 ( 3.020 0.000 -1.290) 3.284 2.532 ( -4.223 0.000 -2.152) 4.739 2.583 ( -2.965 0.000 -0.269) 2.977 2.652 ( 2.697 0.000 2.310) 3.551 2.774 ( -1.158 0.000 -0.473) 1.251 2.786 ( -3.648 0.000 -2.573) 4.464 2.814 ( 1.730 0.000 7.320) 7.522 2.838 ( -1.416 0.000 -2.429) 2.811 2.962 ( 1.691 0.000 -0.613) 1.799 2.963 ( 7.013 0.000 1.119) 7.102 3.006 ( 0.506 0.000 -0.177) 0.536 3.065 ( -4.307 0.000 -2.178) 4.826 3.141 ( 6.152 0.000 -0.140) 6.153 3.174 ( -0.513 0.000 0.599) 0.789 3.244 ( 2.993 0.000 2.744) 4.060 3.354 ( 1.009 0.000 -2.143) 2.369 3.397 ( 2.658 0.000 0.534) 2.711 3.561 ( -13.054 0.000 1.846) 13.184 3.608 ( -14.369 0.000 4.254) 14.986 3.676 ( -12.434 0.000 -3.375) 12.884 3.729 ( -4.147 0.000 -2.579) 4.884 3.840 ( -7.033 0.000 0.276) 7.038 3.845 ( 3.788 0.000 -2.258) 4.410 4.015 ( -0.101 0.000 4.248) 4.249 4.024 ( -2.330 0.000 0.805) 2.465 4.102 ( 0.896 0.000 0.110) 0.902 4.138 ( -1.199 0.000 -1.457) 1.887 4.212 ( 3.298 0.000 0.227) 3.306 4.322 ( 8.587 0.000 -1.815) 8.777 4.393 ( 6.912 0.000 0.846) 6.963 4.513 ( 2.350 0.000 4.744) 5.294 4.583 ( 1.635 0.000 -1.959) 2.552 4.666 ( 3.493 0.000 1.594) 3.839 4.786 ( 9.550 0.000 -2.864) 9.971 4.890 ( 6.822 0.000 -1.760) 7.045 4.933 ( 7.586 0.000 -2.228) 7.906 4.960 ( 6.527 0.000 0.270) 6.533 4.994 ( 7.067 0.000 -1.443) 7.213 5.132 ( 2.183 0.000 1.052) 2.423 5.227 ( 1.605 0.000 -1.785) 2.400 5.308 ( 6.818 0.000 -4.340) 8.082 5.370 ( -2.032 0.000 0.075) 2.034 5.409 ( 0.695 0.000 3.757) 3.821 5.432 ( -0.242 0.000 4.049) 4.056 5.489 ( 4.403 0.000 2.823) 5.230 5.588 ( -1.589 0.000 -0.208) 1.603 5.613 ( -0.380 0.000 -2.737) 2.763 5.655 ( -0.410 0.000 1.517) 1.572 5.684 ( -3.684 0.000 0.183) 3.688 5.814 ( -2.306 0.000 -0.477) 2.354 5.821 ( -4.025 0.000 -0.168) 4.028 5.848 ( -1.666 0.000 2.561) 3.055 5.863 ( -4.346 0.000 -1.300) 4.537 6.049 ( -6.631 0.000 0.323) 6.639 6.105 ( -5.922 0.000 -1.703) 6.162 6.115 ( -1.388 0.000 3.146) 3.439 6.160 ( -9.505 0.000 0.424) 9.514 6.285 ( -2.581 0.000 -2.415) 3.535 6.351 ( -8.216 0.000 -2.063) 8.471 6.418 ( -13.219 0.000 -0.658) 13.235 6.516 ( -5.626 0.000 0.555) 5.653 6.529 ( -7.172 0.000 1.383) 7.304 6.574 ( -3.759 0.000 1.028) 3.897 6.696 ( -8.553 0.000 -2.539) 8.922 6.750 ( -3.259 0.000 0.450) 3.290 6.901 ( -4.360 0.000 5.468) 6.994 6.925 ( -2.903 0.000 -2.563) 3.873 7.035 ( -2.133 0.000 -5.326) 5.737 7.065 ( -0.199 0.000 -0.300) 0.360 7.199 ( -0.168 0.000 2.028) 2.035 7.259 ( -2.875 0.000 1.230) 3.127 7.275 ( -2.687 0.000 4.296) 5.067 7.292 ( 0.449 0.000 -0.151) 0.473 7.427 ( 0.179 0.000 -3.195) 3.200 7.442 ( 1.908 0.000 0.312) 1.933 7.468 ( -2.144 0.000 -6.777) 7.108 7.589 ( 1.577 0.000 1.716) 2.330 7.686 ( 2.536 0.000 1.563) 2.979 7.772 ( -1.372 0.000 -1.175) 1.807 7.825 ( 2.311 0.000 2.563) 3.451 7.844 ( 1.871 0.000 1.006) 2.124 8.162 ( -1.838 0.000 -1.744) 2.534 8.198 ( 2.085 0.000 0.426) 2.128 8.220 ( -0.100 0.000 0.202) 0.225 8.229 ( -0.012 0.000 0.464) 0.465 8.495 ( 0.354 0.000 -0.664) 0.753 8.505 ( 1.376 0.000 0.741) 1.563 8.544 ( -1.171 0.000 0.605) 1.318 8.584 ( -1.558 0.000 -0.518) 1.642 12.695 ( -0.073 0.000 0.025) 0.078 12.695 ( -0.144 0.000 -0.018) 0.145 ======================= Grid point 6 (7/38) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 0.000 0.000 -0.000) 0.000 1.441 ( -0.000 0.000 -0.000) 0.000 1.452 ( 0.000 0.000 0.000) 0.000 1.483 ( -0.000 0.000 0.000) 0.000 1.658 ( 0.000 0.000 -0.000) 0.000 1.673 ( -0.000 0.000 0.000) 0.000 1.740 ( 0.000 0.000 -0.000) 0.000 1.774 ( 0.000 0.000 0.000) 0.000 1.788 ( 0.000 0.000 0.000) 0.000 1.849 ( 0.000 0.000 0.000) 0.000 1.878 ( 0.000 0.000 0.000) 0.000 1.896 ( 0.000 0.000 -0.000) 0.000 1.921 ( 0.000 0.000 -0.000) 0.000 1.949 ( -0.000 0.000 -0.000) 0.000 1.960 ( -0.000 0.000 0.000) 0.000 1.976 ( 0.000 0.000 -0.000) 0.000 1.984 ( 0.000 0.000 0.000) 0.000 1.996 ( 0.000 0.000 -0.000) 0.000 2.008 ( 0.000 0.000 0.000) 0.000 2.041 ( -0.000 0.000 -0.000) 0.000 2.059 ( 0.000 0.000 0.000) 0.000 2.070 ( 0.000 0.000 0.000) 0.000 2.141 ( -0.000 0.000 -0.000) 0.000 2.165 ( 0.000 0.000 0.000) 0.000 2.271 ( 0.000 0.000 -0.000) 0.000 2.284 ( -0.000 0.000 -0.000) 0.000 2.286 ( 0.000 0.000 0.000) 0.000 2.364 ( 0.000 0.000 -0.000) 0.000 2.445 ( 0.000 0.000 0.000) 0.000 2.497 ( 0.000 0.000 -0.000) 0.000 2.533 ( 0.000 0.000 -0.000) 0.000 2.565 ( 0.000 0.000 0.000) 0.000 2.598 ( 0.000 0.000 -0.000) 0.000 2.745 ( 0.000 0.000 0.000) 0.000 2.805 ( 0.000 0.000 0.000) 0.000 2.819 ( 0.000 0.000 -0.000) 0.000 2.888 ( 0.000 0.000 0.000) 0.000 2.919 ( -0.000 0.000 -0.000) 0.000 2.936 ( 0.000 0.000 0.000) 0.000 3.033 ( 0.000 0.000 0.000) 0.000 3.114 ( 0.000 0.000 0.000) 0.000 3.125 ( 0.000 0.000 0.000) 0.000 3.212 ( 0.000 0.000 0.000) 0.000 3.275 ( -0.000 0.000 0.000) 0.000 3.328 ( 0.000 0.000 -0.000) 0.000 3.412 ( 0.000 0.000 -0.000) 0.000 3.422 ( 0.000 0.000 -0.000) 0.000 3.433 ( 0.000 0.000 -0.000) 0.000 3.560 ( 0.000 0.000 0.000) 0.000 3.663 ( 0.000 0.000 -0.000) 0.000 3.777 ( 0.000 0.000 -0.000) 0.000 3.910 ( 0.000 0.000 0.000) 0.000 4.007 ( 0.000 0.000 -0.000) 0.000 4.041 ( 0.000 0.000 -0.000) 0.000 4.119 ( 0.000 0.000 -0.000) 0.000 4.131 ( 0.000 0.000 0.000) 0.000 4.251 ( 0.000 0.000 0.000) 0.000 4.432 ( 0.000 0.000 -0.000) 0.000 4.486 ( 0.000 0.000 -0.000) 0.000 4.530 ( -0.000 0.000 0.000) 0.000 4.596 ( 0.000 0.000 -0.000) 0.000 4.695 ( 0.000 0.000 -0.000) 0.000 4.912 ( 0.000 0.000 0.000) 0.000 4.958 ( 0.000 0.000 0.000) 0.000 5.028 ( 0.000 0.000 -0.000) 0.000 5.051 ( 0.000 0.000 0.000) 0.000 5.060 ( -0.000 0.000 -0.000) 0.000 5.151 ( 0.000 0.000 0.000) 0.000 5.270 ( 0.000 0.000 0.000) 0.000 5.319 ( 0.000 0.000 -0.000) 0.000 5.444 ( 0.000 0.000 -0.000) 0.000 5.459 ( 0.000 0.000 -0.000) 0.000 5.480 ( -0.000 0.000 -0.000) 0.000 5.512 ( 0.000 0.000 -0.000) 0.000 5.518 ( -0.000 0.000 0.000) 0.000 5.579 ( 0.000 0.000 0.000) 0.000 5.668 ( 0.000 0.000 0.000) 0.000 5.723 ( -0.000 0.000 -0.000) 0.000 5.754 ( -0.000 0.000 -0.000) 0.000 5.773 ( 0.000 0.000 0.000) 0.000 5.807 ( 0.000 0.000 -0.000) 0.000 5.820 ( -0.000 0.000 0.000) 0.000 5.982 ( -0.000 0.000 -0.000) 0.000 5.992 ( 0.000 0.000 -0.000) 0.000 6.000 ( 0.000 0.000 0.000) 0.000 6.140 ( 0.000 0.000 -0.000) 0.000 6.220 ( 0.000 0.000 0.000) 0.000 6.264 ( -0.000 0.000 -0.000) 0.000 6.288 ( 0.000 0.000 -0.000) 0.000 6.362 ( 0.000 0.000 0.000) 0.000 6.454 ( 0.000 0.000 0.000) 0.000 6.568 ( 0.000 0.000 0.000) 0.000 6.593 ( 0.000 0.000 0.000) 0.000 6.712 ( 0.000 0.000 -0.000) 0.000 6.862 ( 0.000 0.000 0.000) 0.000 6.898 ( 0.000 0.000 -0.000) 0.000 7.030 ( 0.000 0.000 -0.000) 0.000 7.073 ( 0.000 0.000 0.000) 0.000 7.202 ( -0.000 0.000 0.000) 0.000 7.225 ( 0.000 0.000 0.000) 0.000 7.241 ( 0.000 0.000 -0.000) 0.000 7.297 ( 0.000 0.000 -0.000) 0.000 7.436 ( 0.000 0.000 -0.000) 0.000 7.448 ( -0.000 0.000 0.000) 0.000 7.459 ( 0.000 0.000 0.000) 0.000 7.608 ( 0.000 0.000 0.000) 0.000 7.724 ( 0.000 0.000 -0.000) 0.000 7.748 ( 0.000 0.000 -0.000) 0.000 7.837 ( 0.000 0.000 0.000) 0.000 7.880 ( 0.000 0.000 -0.000) 0.000 8.145 ( 0.000 0.000 -0.000) 0.000 8.220 ( 0.000 0.000 0.000) 0.000 8.223 ( -0.000 0.000 0.000) 0.000 8.231 ( 0.000 0.000 -0.000) 0.000 8.502 ( 0.000 0.000 -0.000) 0.000 8.532 ( -0.000 0.000 0.000) 0.000 8.534 ( 0.000 0.000 0.000) 0.000 8.558 ( -0.000 0.000 -0.000) 0.000 12.694 ( 0.000 0.000 0.000) 0.000 12.694 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 13 (8/38) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( 0.000 17.292 0.000) 17.292 0.475 ( 0.000 19.621 0.000) 19.621 0.738 ( 0.000 3.302 0.000) 3.302 0.861 ( 0.000 -13.876 0.000) 13.876 0.940 ( 0.000 14.248 0.000) 14.248 1.128 ( 0.000 3.477 0.000) 3.477 1.174 ( 0.000 -5.346 0.000) 5.346 1.215 ( 0.000 1.130 0.000) 1.130 1.264 ( 0.000 -1.736 0.000) 1.736 1.323 ( 0.000 1.300 0.000) 1.300 1.381 ( 0.000 -0.174 0.000) 0.174 1.406 ( 0.000 -1.764 0.000) 1.764 1.417 ( 0.000 -2.075 0.000) 2.075 1.517 ( 0.000 -0.058 0.000) 0.058 1.552 ( 0.000 1.006 0.000) 1.006 1.582 ( 0.000 -2.165 0.000) 2.165 1.634 ( 0.000 0.163 0.000) 0.163 1.685 ( 0.000 -15.346 0.000) 15.346 1.687 ( 0.000 7.172 0.000) 7.172 1.764 ( 0.000 1.875 0.000) 1.875 1.779 ( 0.000 2.180 0.000) 2.180 1.814 ( 0.000 0.653 0.000) 0.653 1.828 ( 0.000 -1.118 0.000) 1.118 1.865 ( 0.000 -0.826 0.000) 0.826 1.925 ( 0.000 -1.574 0.000) 1.574 1.928 ( 0.000 -4.982 0.000) 4.982 2.056 ( 0.000 -3.091 0.000) 3.091 2.059 ( 0.000 -0.268 0.000) 0.268 2.104 ( 0.000 -0.476 0.000) 0.476 2.141 ( 0.000 -5.469 0.000) 5.469 2.256 ( 0.000 0.878 0.000) 0.878 2.256 ( 0.000 1.665 0.000) 1.665 2.400 ( 0.000 -0.394 0.000) 0.394 2.415 ( 0.000 -1.526 0.000) 1.526 2.434 ( 0.000 -1.554 0.000) 1.554 2.468 ( 0.000 -2.357 0.000) 2.357 2.685 ( 0.000 4.963 0.000) 4.963 2.727 ( 0.000 7.778 0.000) 7.778 2.756 ( 0.000 1.869 0.000) 1.869 2.866 ( 0.000 3.350 0.000) 3.350 2.880 ( 0.000 -3.906 0.000) 3.906 2.911 ( 0.000 -5.808 0.000) 5.808 3.235 ( 0.000 -0.429 0.000) 0.429 3.237 ( 0.000 -1.755 0.000) 1.755 3.447 ( 0.000 3.622 0.000) 3.622 3.512 ( 0.000 -0.790 0.000) 0.790 3.560 ( 0.000 6.566 0.000) 6.566 3.704 ( 0.000 -0.772 0.000) 0.772 3.811 ( 0.000 1.431 0.000) 1.431 3.831 ( 0.000 4.815 0.000) 4.815 3.917 ( 0.000 0.745 0.000) 0.745 4.008 ( 0.000 -5.713 0.000) 5.713 4.047 ( 0.000 1.703 0.000) 1.703 4.058 ( 0.000 -1.865 0.000) 1.865 4.077 ( 0.000 3.851 0.000) 3.851 4.147 ( 0.000 -1.145 0.000) 1.145 4.227 ( 0.000 0.651 0.000) 0.651 4.247 ( 0.000 -0.311 0.000) 0.311 4.361 ( 0.000 0.635 0.000) 0.635 4.430 ( 0.000 -4.080 0.000) 4.080 4.531 ( 0.000 0.407 0.000) 0.407 4.555 ( 0.000 -1.471 0.000) 1.471 4.672 ( 0.000 3.975 0.000) 3.975 4.757 ( 0.000 -3.406 0.000) 3.406 5.035 ( 0.000 2.121 0.000) 2.121 5.072 ( 0.000 -0.941 0.000) 0.941 5.141 ( 0.000 2.943 0.000) 2.943 5.194 ( 0.000 -0.687 0.000) 0.687 5.312 ( 0.000 1.039 0.000) 1.039 5.353 ( 0.000 -1.122 0.000) 1.122 5.386 ( 0.000 5.890 0.000) 5.890 5.454 ( 0.000 1.575 0.000) 1.575 5.462 ( 0.000 2.693 0.000) 2.693 5.532 ( 0.000 2.864 0.000) 2.864 5.533 ( 0.000 -2.872 0.000) 2.872 5.647 ( 0.000 -5.520 0.000) 5.520 5.715 ( 0.000 -0.655 0.000) 0.655 5.813 ( 0.000 -9.829 0.000) 9.829 6.192 ( 0.000 5.140 0.000) 5.140 6.229 ( 0.000 3.458 0.000) 3.458 6.276 ( 0.000 -1.704 0.000) 1.704 6.296 ( 0.000 -3.040 0.000) 3.040 6.400 ( 0.000 4.615 0.000) 4.615 6.460 ( 0.000 -0.017 0.000) 0.017 6.475 ( 0.000 -0.944 0.000) 0.944 6.524 ( 0.000 -4.149 0.000) 4.149 6.669 ( 0.000 1.259 0.000) 1.259 6.741 ( 0.000 -4.726 0.000) 4.726 6.788 ( 0.000 2.994 0.000) 2.994 6.836 ( 0.000 -0.939 0.000) 0.939 6.850 ( 0.000 1.243 0.000) 1.243 6.891 ( 0.000 -2.368 0.000) 2.368 7.074 ( 0.000 2.909 0.000) 2.909 7.091 ( 0.000 2.603 0.000) 2.603 7.129 ( 0.000 -0.688 0.000) 0.688 7.199 ( 0.000 -5.206 0.000) 5.206 7.379 ( 0.000 1.350 0.000) 1.350 7.406 ( 0.000 -1.218 0.000) 1.218 7.515 ( 0.000 2.786 0.000) 2.786 7.596 ( 0.000 -4.120 0.000) 4.120 7.638 ( 0.000 0.698 0.000) 0.698 7.676 ( 0.000 -2.055 0.000) 2.055 7.706 ( 0.000 1.124 0.000) 1.124 7.724 ( 0.000 1.720 0.000) 1.720 7.732 ( 0.000 0.152 0.000) 0.152 7.782 ( 0.000 -2.566 0.000) 2.566 7.823 ( 0.000 0.277 0.000) 0.277 7.838 ( 0.000 -0.632 0.000) 0.632 7.976 ( 0.000 3.677 0.000) 3.677 8.047 ( 0.000 -2.479 0.000) 2.479 8.262 ( 0.000 4.132 0.000) 4.132 8.350 ( 0.000 -3.367 0.000) 3.367 8.470 ( 0.000 0.773 0.000) 0.773 8.473 ( 0.000 1.029 0.000) 1.029 8.710 ( 0.000 2.707 0.000) 2.707 8.772 ( 0.000 -2.303 0.000) 2.303 8.891 ( 0.000 0.918 0.000) 0.918 8.907 ( 0.000 -0.376 0.000) 0.376 12.714 ( 0.000 0.208 0.000) 0.208 12.719 ( 0.000 -0.201 0.000) 0.201 ======================= Grid point 14 (9/38) ======================= q-point: ( 0.08 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 11.146 13.687 -2.016) 17.766 0.625 ( 16.531 9.354 -0.795) 19.010 0.893 ( 7.570 -8.762 -1.704) 11.704 0.942 ( 8.759 -11.587 2.172) 14.687 1.103 ( 15.667 18.101 2.360) 24.056 1.156 ( 3.160 2.072 -2.976) 4.810 1.198 ( -1.012 0.015 1.901) 2.154 1.223 ( 3.491 -4.674 7.506) 9.506 1.293 ( 1.928 1.859 -8.423) 8.839 1.315 ( 3.844 -2.418 7.213) 8.523 1.344 ( 3.824 1.295 -0.824) 4.120 1.434 ( 3.544 -2.158 0.248) 4.156 1.519 ( 5.698 1.797 1.170) 6.088 1.559 ( 1.809 2.963 -0.183) 3.476 1.615 ( 4.272 -1.754 -1.171) 4.764 1.670 ( 6.416 4.193 1.862) 7.888 1.726 ( 3.946 7.271 -0.490) 8.288 1.752 ( 6.624 -6.247 1.642) 9.252 1.756 ( 7.343 -3.882 0.891) 8.354 1.791 ( 2.536 1.156 -1.436) 3.135 1.821 ( 5.760 -1.014 -0.322) 5.857 1.862 ( 6.000 -3.155 0.253) 6.784 1.878 ( 4.111 -1.891 -0.021) 4.525 1.912 ( 3.309 -5.333 -2.142) 6.631 1.955 ( 4.526 2.301 -1.213) 5.220 1.993 ( 4.297 -0.942 -2.157) 4.899 2.077 ( 2.918 -3.804 -2.773) 5.539 2.099 ( 4.602 -4.879 -3.352) 7.498 2.185 ( 5.434 -3.301 2.452) 6.815 2.194 ( 5.939 -1.547 3.883) 7.263 2.268 ( 1.797 0.630 -1.244) 2.275 2.289 ( 3.422 -0.219 -4.196) 5.419 2.414 ( 0.891 -0.230 4.484) 4.578 2.446 ( 2.596 -1.665 0.514) 3.127 2.524 ( 8.496 -1.083 -1.366) 8.673 2.548 ( 8.293 -2.659 -3.585) 9.418 2.721 ( 0.217 8.272 0.725) 8.306 2.768 ( 5.853 2.873 3.019) 7.185 2.808 ( 2.917 4.527 -0.471) 5.405 2.884 ( 1.942 -4.543 -2.457) 5.518 2.913 ( 1.500 -0.558 0.316) 1.631 2.946 ( 4.042 -1.286 3.551) 5.531 3.202 ( -2.467 0.050 0.382) 2.497 3.220 ( -1.633 -0.819 -1.633) 2.451 3.443 ( -0.564 3.640 -0.605) 3.733 3.524 ( -1.488 -3.576 -2.152) 4.431 3.557 ( -1.035 7.104 1.409) 7.316 3.653 ( -4.179 1.167 0.160) 4.341 3.825 ( -1.623 7.627 -1.000) 7.862 3.860 ( -0.006 -0.260 0.823) 0.863 3.947 ( 1.185 -2.258 1.862) 3.157 3.963 ( -2.061 -2.076 0.148) 2.929 4.067 ( 2.062 0.498 -1.034) 2.360 4.085 ( -0.106 0.936 -1.025) 1.392 4.132 ( 4.837 -2.136 -1.021) 5.385 4.225 ( 4.446 -2.308 -0.725) 5.062 4.390 ( 15.925 1.799 0.360) 16.031 4.437 ( 13.427 -0.899 -1.529) 13.543 4.514 ( 3.965 0.969 1.140) 4.238 4.540 ( -0.389 -0.733 0.347) 0.900 4.568 ( 8.672 0.247 1.562) 8.815 4.657 ( 5.433 -4.914 -0.388) 7.336 4.812 ( 12.984 3.910 2.526) 13.793 4.915 ( 3.480 -3.439 4.532) 6.669 4.986 ( -3.411 2.790 1.259) 4.583 5.078 ( 6.113 -6.569 1.326) 9.071 5.140 ( -0.465 -0.198 0.369) 0.625 5.160 ( -1.616 -1.954 -1.112) 2.768 5.321 ( 0.628 1.023 0.606) 1.345 5.328 ( -0.885 -0.604 0.723) 1.292 5.365 ( -3.738 5.805 0.750) 6.946 5.443 ( -4.349 -0.675 0.492) 4.429 5.462 ( 2.710 0.714 -4.104) 4.970 5.510 ( -0.170 -2.348 -2.337) 3.317 5.577 ( 4.862 1.984 0.194) 5.255 5.691 ( 5.081 -6.362 -1.095) 8.216 5.742 ( 0.421 -2.378 1.420) 2.802 5.773 ( -2.832 -4.785 -2.756) 6.206 5.943 ( -15.329 4.151 -0.595) 15.892 6.034 ( -14.178 -3.741 0.949) 14.694 6.187 ( -2.265 5.773 -1.274) 6.331 6.306 ( -1.944 -3.649 -1.278) 4.327 6.347 ( -1.718 3.283 0.023) 3.705 6.416 ( -5.842 -1.184 0.215) 5.964 6.436 ( -9.654 0.969 -3.819) 10.427 6.467 ( -8.737 -0.447 -2.272) 9.039 6.618 ( -4.342 -0.987 -1.468) 4.688 6.639 ( -11.495 -1.060 1.623) 11.658 6.674 ( -8.883 0.565 3.249) 9.475 6.709 ( -5.960 -1.910 -4.884) 7.938 6.810 ( -6.329 1.018 -0.374) 6.422 6.857 ( -7.869 -2.148 -1.780) 8.349 7.026 ( 3.092 2.990 6.794) 8.041 7.114 ( 3.324 -3.753 5.494) 7.438 7.165 ( 0.615 3.458 -1.149) 3.695 7.253 ( 0.401 -3.313 -2.012) 3.897 7.347 ( -3.049 1.179 0.172) 3.273 7.411 ( -1.094 -4.441 -1.174) 4.721 7.487 ( -2.509 1.304 0.403) 2.856 7.534 ( -3.620 -2.715 0.184) 4.528 7.604 ( -4.066 1.454 2.170) 4.832 7.636 ( -1.663 0.681 -0.655) 1.913 7.705 ( -0.318 1.992 0.452) 2.068 7.719 ( -2.677 1.020 -2.551) 3.836 7.729 ( -2.350 0.231 1.210) 2.653 7.789 ( 2.244 -3.968 1.870) 4.927 7.817 ( -0.439 -0.952 -1.101) 1.520 7.834 ( -1.349 -1.459 0.271) 2.006 8.004 ( -0.106 1.978 0.424) 2.026 8.052 ( -0.351 -2.071 -0.271) 2.118 8.278 ( 1.030 3.854 -1.419) 4.234 8.348 ( -0.769 -1.905 -1.160) 2.359 8.446 ( -2.589 2.841 1.727) 4.214 8.476 ( -0.170 0.072 2.141) 2.149 8.669 ( -3.772 1.588 -0.188) 4.097 8.689 ( -6.731 0.973 0.463) 6.816 8.812 ( -3.937 2.469 0.224) 4.653 8.842 ( -4.007 -0.165 0.732) 4.077 12.713 ( -0.167 0.200 0.011) 0.261 12.717 ( -0.193 -0.192 -0.004) 0.272 ======================= Grid point 15 (10/38) ======================= q-point: ( 0.17 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( 16.317 7.442 -2.428) 18.098 0.983 ( 17.841 2.139 -3.164) 18.245 1.084 ( 11.417 -3.571 -1.611) 12.070 1.135 ( 9.892 -3.931 0.503) 10.656 1.235 ( 6.127 -2.210 0.150) 6.515 1.265 ( 8.581 -1.648 2.557) 9.104 1.313 ( 5.762 -0.388 0.649) 5.811 1.365 ( 8.649 -4.784 5.589) 11.355 1.399 ( 8.431 2.493 0.688) 8.819 1.466 ( 7.987 -3.608 -0.898) 8.810 1.540 ( 7.745 2.536 -1.520) 8.290 1.589 ( 13.312 2.393 2.608) 13.775 1.628 ( 5.146 1.141 -0.403) 5.286 1.681 ( 11.206 10.131 2.208) 15.268 1.693 ( 4.431 -2.935 -1.004) 5.409 1.777 ( 3.936 2.062 -1.887) 4.828 1.806 ( 4.549 3.028 0.367) 5.477 1.840 ( 4.006 1.069 1.053) 4.278 1.894 ( 5.370 -0.029 0.534) 5.397 1.904 ( 8.093 2.714 1.953) 8.757 1.949 ( 5.385 -1.433 -1.281) 5.718 1.975 ( 5.014 -2.245 1.465) 5.685 2.004 ( 5.546 -2.663 -1.968) 6.460 2.026 ( 3.345 2.334 -1.737) 4.433 2.059 ( 10.323 -4.809 -0.980) 11.431 2.137 ( 3.976 -1.241 -2.840) 5.041 2.140 ( 10.876 0.311 -1.087) 10.935 2.267 ( 2.716 1.718 1.228) 3.440 2.290 ( 10.862 -6.378 0.024) 12.597 2.328 ( 5.901 1.347 -0.015) 6.053 2.349 ( 6.399 -6.217 3.493) 9.581 2.406 ( 10.372 -6.225 -0.443) 12.104 2.482 ( 4.058 1.861 -3.319) 5.563 2.520 ( 5.198 -2.612 -1.089) 5.919 2.703 ( 1.618 2.377 -3.046) 4.189 2.715 ( 7.872 -0.080 1.217) 7.965 2.750 ( 7.155 0.658 -1.155) 7.278 2.801 ( 0.573 -0.479 3.566) 3.643 2.882 ( 1.418 3.869 -2.240) 4.690 2.956 ( 2.795 -1.906 -0.167) 3.387 2.979 ( 5.937 2.211 2.944) 6.986 3.023 ( 2.565 -1.682 1.647) 3.482 3.159 ( -1.417 1.192 -0.306) 1.877 3.178 ( -1.530 0.609 -0.952) 1.903 3.419 ( -1.876 2.609 0.565) 3.263 3.471 ( -2.247 -1.250 -0.142) 2.576 3.531 ( -1.300 3.535 2.298) 4.412 3.558 ( -4.192 1.327 -0.208) 4.402 3.761 ( -5.067 5.598 -0.284) 7.556 3.823 ( -4.281 0.626 -0.627) 4.372 3.882 ( -2.834 -0.329 -0.430) 2.885 3.948 ( -0.511 -5.429 0.029) 5.453 4.079 ( 0.494 0.331 -0.579) 0.830 4.096 ( 0.735 -0.852 0.068) 1.127 4.179 ( 1.600 4.820 0.146) 5.081 4.297 ( 1.862 -1.815 0.540) 2.656 4.517 ( -0.811 -0.064 1.173) 1.427 4.551 ( 1.195 -2.701 -0.696) 3.034 4.595 ( 0.909 0.210 0.051) 0.934 4.616 ( 1.030 -1.498 -0.784) 1.980 4.718 ( -8.972 1.195 0.874) 9.093 4.743 ( -8.147 -0.581 -0.530) 8.185 4.925 ( 17.621 0.840 -0.168) 17.642 4.938 ( 14.914 0.007 0.967) 14.945 5.015 ( -7.167 0.315 0.704) 7.209 5.041 ( -2.848 -0.949 0.543) 3.051 5.167 ( -3.684 1.667 -0.324) 4.056 5.182 ( -2.179 0.610 2.162) 3.129 5.274 ( -4.578 1.536 -1.584) 5.082 5.304 ( 2.862 -0.278 -1.124) 3.088 5.360 ( -0.613 0.948 0.179) 1.143 5.374 ( 1.211 -0.400 1.669) 2.100 5.514 ( -1.827 1.658 -3.104) 3.965 5.564 ( 1.177 -0.713 -1.332) 1.915 5.632 ( -1.618 0.012 1.563) 2.250 5.669 ( -1.624 -1.774 -1.676) 2.932 5.735 ( 2.486 1.723 -0.226) 3.033 5.780 ( -1.244 2.341 0.244) 2.662 5.842 ( -2.743 -5.274 -1.018) 6.031 5.865 ( 2.959 -4.057 5.866) 7.721 6.037 ( -16.431 2.955 -3.229) 17.004 6.074 ( -11.023 -0.375 -3.284) 11.508 6.227 ( -5.585 0.997 0.370) 5.685 6.256 ( -6.122 -0.364 -0.631) 6.165 6.340 ( -1.219 3.742 0.297) 3.947 6.352 ( -8.950 2.371 3.329) 9.839 6.407 ( -5.366 -1.798 5.606) 7.966 6.465 ( -0.269 -5.916 -0.645) 5.957 6.626 ( -2.947 -0.587 -1.416) 3.322 6.635 ( -1.813 -1.106 -5.052) 5.480 6.668 ( -4.242 1.123 -3.934) 5.894 6.705 ( -4.465 -1.978 -6.355) 8.015 7.084 ( -2.492 1.425 8.614) 9.080 7.104 ( -4.701 4.469 0.122) 6.487 7.128 ( -4.005 -1.897 4.250) 6.140 7.196 ( -2.449 -2.153 0.373) 3.282 7.289 ( -3.341 -1.683 -0.582) 3.785 7.326 ( -5.833 -4.635 -1.038) 7.522 7.437 ( -3.423 2.848 -3.211) 5.490 7.479 ( -6.304 4.636 2.711) 8.281 7.514 ( -1.099 -2.540 -1.868) 3.339 7.583 ( -2.707 -2.659 1.944) 4.263 7.610 ( -7.377 1.016 1.955) 7.699 7.661 ( -4.375 -1.259 -2.005) 4.974 7.715 ( -0.784 3.083 0.440) 3.211 7.762 ( -4.656 -0.318 -0.919) 4.756 7.781 ( -3.220 -2.742 0.482) 4.257 7.810 ( -0.884 -4.074 0.475) 4.196 7.944 ( -5.618 2.387 0.065) 6.105 7.992 ( -5.710 -1.732 -1.348) 6.117 8.276 ( -1.069 2.400 -2.328) 3.510 8.302 ( -3.473 1.304 -0.254) 3.718 8.375 ( -3.949 2.956 0.345) 4.945 8.441 ( -4.054 -1.510 3.035) 5.284 8.588 ( -3.800 0.122 0.022) 3.802 8.595 ( -2.944 -0.254 0.028) 2.955 8.737 ( -3.978 1.313 -0.331) 4.202 8.758 ( -4.168 -0.267 0.439) 4.199 12.708 ( -0.284 0.164 0.015) 0.328 12.712 ( -0.341 -0.158 -0.009) 0.376 ======================= Grid point 16 (11/38) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 15.701 3.263 -1.135) 16.077 1.299 ( 13.369 -2.277 -2.746) 13.837 1.318 ( 10.740 -2.843 -1.436) 11.202 1.330 ( 9.581 -0.670 2.102) 9.832 1.406 ( 8.900 2.017 -0.932) 9.173 1.454 ( 9.050 0.826 0.929) 9.135 1.483 ( 10.749 -2.397 3.180) 11.463 1.548 ( 9.245 -4.360 1.034) 10.274 1.587 ( 9.258 1.593 1.358) 9.492 1.631 ( 8.078 -2.226 0.043) 8.379 1.695 ( 6.583 0.792 1.208) 6.740 1.738 ( 6.036 3.182 -1.416) 6.969 1.755 ( 4.450 -2.050 -1.974) 5.283 1.795 ( 6.633 -0.442 0.319) 6.656 1.822 ( 3.619 1.207 0.947) 3.931 1.859 ( 4.211 0.762 -0.882) 4.369 1.882 ( 2.632 -0.556 0.031) 2.691 1.929 ( 1.929 -2.153 0.193) 2.897 1.984 ( 0.571 2.561 0.990) 2.804 2.015 ( 5.043 0.221 1.470) 5.257 2.054 ( 2.912 1.009 -1.418) 3.393 2.079 ( 5.191 3.183 0.230) 6.094 2.121 ( 2.650 0.032 -3.715) 4.563 2.142 ( 5.529 -2.567 0.652) 6.131 2.189 ( 6.516 -5.168 2.079) 8.573 2.247 ( 7.671 -4.438 -0.114) 8.863 2.310 ( 2.819 4.350 1.701) 5.455 2.394 ( 8.633 -0.348 1.351) 8.745 2.416 ( 2.823 4.001 -0.424) 4.915 2.457 ( 6.240 -2.770 1.085) 6.913 2.507 ( 3.708 3.627 -3.237) 6.114 2.576 ( 6.279 -0.534 -3.502) 7.209 2.581 ( 4.933 -2.075 -0.146) 5.353 2.659 ( 4.822 -3.393 0.513) 5.919 2.681 ( 1.653 -1.056 -1.741) 2.622 2.735 ( -1.552 -3.398 0.301) 3.748 2.826 ( 1.281 1.478 2.459) 3.142 2.855 ( 0.444 -0.367 2.196) 2.270 2.949 ( 4.448 3.338 0.617) 5.595 3.004 ( 0.031 0.017 -1.760) 1.761 3.025 ( 0.835 0.756 -2.251) 2.517 3.054 ( 0.010 0.919 2.157) 2.344 3.163 ( 3.181 1.462 -0.599) 3.552 3.199 ( 3.523 -0.638 0.541) 3.620 3.344 ( -5.409 2.509 -1.027) 6.050 3.427 ( -4.390 -3.790 1.983) 6.130 3.540 ( 5.530 3.501 0.369) 6.556 3.602 ( 7.503 -0.683 0.625) 7.560 3.664 ( -2.595 3.092 0.384) 4.055 3.692 ( -5.324 1.856 -0.330) 5.648 3.895 ( 2.409 -0.309 -0.127) 2.432 3.945 ( 0.274 -4.005 0.025) 4.015 4.096 ( 1.019 0.777 0.423) 1.349 4.120 ( 1.956 -0.757 -0.215) 2.109 4.216 ( 1.901 6.415 0.194) 6.694 4.307 ( -0.829 0.685 0.390) 1.144 4.460 ( -3.513 1.327 -1.962) 4.237 4.521 ( -2.408 -1.377 -1.421) 3.116 4.558 ( -1.764 -2.117 1.864) 3.327 4.590 ( -1.180 -2.824 -1.259) 3.310 4.617 ( -0.115 1.428 -0.502) 1.518 4.698 ( -1.377 -2.972 -0.244) 3.284 4.865 ( -14.897 1.386 -0.879) 14.987 4.882 ( -19.917 0.326 -0.139) 19.921 4.905 ( -6.358 3.092 -0.078) 7.071 4.952 ( -7.666 -0.520 -0.267) 7.688 5.017 ( -16.390 2.649 1.526) 16.672 5.084 ( -10.875 -2.648 -0.552) 11.206 5.240 ( 0.798 2.978 0.154) 3.087 5.276 ( -2.845 -0.267 -2.587) 3.855 5.324 ( 1.270 0.227 -2.006) 2.385 5.380 ( 0.373 -1.097 0.197) 1.175 5.457 ( 2.201 1.278 2.486) 3.558 5.527 ( -6.220 -2.288 -0.821) 6.678 5.586 ( -2.753 0.751 2.247) 3.632 5.636 ( -1.245 -1.069 3.835) 4.171 5.724 ( 1.119 -0.189 -0.215) 1.155 5.742 ( -3.674 -1.331 2.004) 4.392 5.853 ( 1.369 1.371 1.876) 2.697 5.879 ( 2.136 1.407 -2.253) 3.408 5.927 ( -0.597 -1.925 -0.983) 2.243 5.967 ( 0.635 -2.393 -1.887) 3.113 6.184 ( -2.632 2.254 -3.297) 4.783 6.216 ( -3.758 -0.441 3.623) 5.238 6.288 ( 2.848 2.135 -1.300) 3.789 6.327 ( -1.058 -0.648 2.550) 2.835 6.393 ( 5.713 4.935 0.444) 7.562 6.510 ( 4.853 -4.286 2.174) 6.830 6.597 ( 1.003 1.336 -0.785) 1.846 6.615 ( -1.138 -1.037 -5.732) 5.935 6.624 ( -3.186 -1.511 -0.921) 3.644 6.664 ( 1.138 -3.935 -3.478) 5.373 6.915 ( -10.617 1.334 4.667) 11.674 6.934 ( -9.325 0.031 1.102) 9.390 7.112 ( -0.887 0.900 2.700) 2.981 7.181 ( -2.517 -4.046 -1.318) 4.944 7.198 ( -1.905 1.677 -0.827) 2.669 7.252 ( -2.095 -2.725 0.735) 3.515 7.285 ( -8.857 3.036 -2.269) 9.634 7.323 ( -8.508 0.122 1.372) 8.619 7.451 ( -8.190 0.287 1.718) 8.373 7.472 ( -7.948 -1.581 -1.807) 8.302 7.513 ( -3.164 2.913 0.042) 4.301 7.597 ( -1.799 -2.642 1.468) 3.518 7.638 ( -6.026 0.367 -0.408) 6.051 7.650 ( -4.965 -0.321 -0.088) 4.976 7.719 ( -3.472 1.156 0.990) 3.791 7.768 ( -4.850 -1.281 -1.150) 5.147 7.827 ( -2.561 0.023 -0.203) 2.569 7.858 ( -5.445 -1.719 -1.413) 5.882 8.224 ( -3.168 2.558 1.326) 4.282 8.250 ( -1.599 0.363 -0.653) 1.765 8.300 ( -3.449 1.051 -1.447) 3.885 8.336 ( -5.832 -1.379 1.580) 6.198 8.523 ( -2.784 0.175 -0.003) 2.789 8.541 ( -2.419 -0.954 0.006) 2.600 8.657 ( -3.678 1.434 -0.249) 3.955 8.680 ( -3.482 -0.250 0.212) 3.498 12.702 ( -0.270 0.110 0.014) 0.292 12.705 ( -0.337 -0.108 -0.015) 0.354 ======================= Grid point 17 (12/38) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( 12.071 0.873 -0.222) 12.104 1.472 ( 4.820 0.989 0.223) 4.925 1.485 ( 5.239 -0.974 -0.693) 5.374 1.536 ( 6.495 -1.572 -0.589) 6.709 1.548 ( 8.100 -2.825 0.599) 8.600 1.632 ( 6.015 -3.885 0.201) 7.164 1.669 ( 7.267 0.407 1.571) 7.446 1.697 ( 3.090 -0.666 0.374) 3.183 1.723 ( 2.685 0.644 0.571) 2.820 1.756 ( 2.026 -2.155 1.336) 3.246 1.783 ( 4.496 1.075 -1.236) 4.785 1.824 ( 2.575 0.000 -3.063) 4.002 1.866 ( 1.610 0.270 0.877) 1.853 1.876 ( 4.832 -1.061 -0.155) 4.950 1.885 ( 3.168 -0.072 -2.479) 4.023 1.909 ( 2.836 -1.267 1.001) 3.263 1.954 ( 2.851 0.724 2.016) 3.566 1.976 ( 3.062 2.431 0.335) 3.924 1.998 ( 1.655 -0.184 0.936) 1.910 2.060 ( -0.818 -1.055 0.723) 1.518 2.102 ( -2.045 0.947 0.046) 2.255 2.105 ( 0.601 -1.710 0.853) 2.003 2.157 ( 1.195 -0.344 -1.263) 1.773 2.177 ( 0.885 -0.986 -0.216) 1.343 2.227 ( -2.826 1.907 -0.226) 3.417 2.307 ( -2.010 -3.135 -0.288) 3.735 2.369 ( -1.907 0.576 -2.333) 3.068 2.386 ( -4.721 2.553 -3.185) 6.241 2.427 ( -0.432 -3.689 -1.232) 3.913 2.463 ( -4.670 -0.224 -2.139) 5.141 2.565 ( -1.909 -1.317 2.828) 3.658 2.579 ( 0.350 0.775 1.235) 1.499 2.640 ( 4.252 1.491 2.138) 4.987 2.687 ( 4.630 -4.021 4.518) 7.617 2.778 ( 0.719 0.544 -2.493) 2.651 2.784 ( 2.403 0.251 -1.689) 2.948 2.908 ( 4.798 3.317 2.822) 6.480 2.924 ( 5.388 1.028 2.836) 6.175 2.986 ( -1.426 3.625 -2.881) 4.845 3.015 ( 2.482 2.726 -0.643) 3.742 3.051 ( 0.603 -1.092 -1.370) 1.853 3.065 ( 7.057 -0.996 1.461) 7.276 3.178 ( -4.580 1.908 -2.048) 5.367 3.220 ( -0.742 0.314 0.029) 0.806 3.293 ( 0.238 0.869 0.887) 1.264 3.388 ( 2.002 -3.695 0.119) 4.204 3.619 ( 1.592 2.643 1.618) 3.484 3.682 ( 3.252 -1.324 -0.307) 3.524 3.729 ( 7.275 3.340 -1.281) 8.107 3.797 ( 7.706 -1.972 0.454) 7.967 3.941 ( -1.229 -0.727 0.394) 1.481 3.945 ( -0.862 -0.964 0.100) 1.297 4.099 ( -3.456 1.651 0.480) 3.860 4.136 ( -4.875 -0.452 -2.492) 5.494 4.217 ( -6.191 1.972 -0.209) 6.500 4.245 ( -5.521 0.437 -0.006) 5.538 4.329 ( -10.722 3.818 -1.799) 11.522 4.338 ( -14.277 2.234 0.024) 14.450 4.438 ( -17.564 0.885 1.312) 17.635 4.493 ( -8.922 -1.117 1.312) 9.087 4.558 ( 5.376 -0.942 -1.806) 5.749 4.581 ( 0.106 -0.695 0.062) 0.706 4.646 ( 3.708 -0.194 0.873) 3.815 4.688 ( 3.338 -2.222 0.291) 4.021 4.733 ( 2.469 1.782 2.054) 3.673 4.866 ( 2.321 -3.893 0.640) 4.578 4.952 ( 3.266 4.044 -3.028) 6.015 5.017 ( 3.004 -1.697 1.114) 3.626 5.245 ( -0.066 1.882 -0.572) 1.968 5.270 ( 0.793 0.162 -1.853) 2.022 5.367 ( 2.362 -0.912 -1.019) 2.729 5.375 ( -0.221 -0.410 -0.023) 0.466 5.453 ( -1.023 1.425 0.283) 1.777 5.495 ( 0.518 0.057 2.064) 2.129 5.549 ( -1.237 -0.521 1.134) 1.757 5.609 ( -1.787 -2.045 3.754) 4.633 5.697 ( -1.157 1.457 0.076) 1.862 5.736 ( -1.018 -1.461 -0.188) 1.790 5.850 ( -1.250 0.065 1.019) 1.614 5.881 ( -2.250 -2.258 -1.122) 3.379 5.916 ( -1.092 1.422 -1.862) 2.585 5.935 ( -3.483 0.153 -0.079) 3.487 6.121 ( -3.607 0.712 -1.168) 3.858 6.148 ( -1.659 -0.329 -0.455) 1.752 6.246 ( -6.775 2.359 1.356) 7.301 6.313 ( -1.921 -0.969 -3.161) 3.824 6.435 ( -9.330 1.335 1.581) 9.556 6.495 ( -1.330 -1.161 3.015) 3.494 6.531 ( -7.181 -1.098 -1.672) 7.454 6.555 ( -4.812 -1.623 -2.609) 5.710 6.668 ( 0.370 0.618 -0.851) 1.115 6.700 ( 3.526 -1.321 2.932) 4.772 6.754 ( -5.438 1.318 1.581) 5.814 6.802 ( -4.054 -2.007 -0.149) 4.526 7.034 ( -6.836 0.984 1.365) 7.040 7.055 ( -8.879 -0.558 -3.889) 9.709 7.135 ( -3.396 1.874 0.548) 3.917 7.182 ( -3.049 -1.814 -0.328) 3.563 7.197 ( -7.392 0.972 -1.995) 7.718 7.245 ( -3.264 -2.366 1.201) 4.207 7.299 ( -3.633 -0.442 0.015) 3.659 7.317 ( -3.082 -1.357 0.481) 3.401 7.422 ( -1.888 2.239 1.633) 3.353 7.484 ( -4.567 -2.597 0.607) 5.288 7.557 ( -4.838 1.586 -1.416) 5.284 7.585 ( -3.453 -0.562 -0.929) 3.620 7.666 ( 1.343 2.442 -1.084) 2.990 7.724 ( 1.132 -2.091 -0.242) 2.390 7.806 ( 0.157 0.750 -0.033) 0.767 7.829 ( 0.682 -0.954 1.782) 2.133 8.189 ( -0.336 1.865 1.286) 2.290 8.224 ( -1.254 -0.875 0.625) 1.652 8.236 ( -3.266 0.531 -0.940) 3.439 8.242 ( -1.915 -0.005 -0.593) 2.005 8.483 ( -0.917 0.338 -0.012) 0.977 8.506 ( -0.860 -1.117 -0.042) 1.410 8.595 ( -2.375 1.586 0.016) 2.856 8.622 ( -2.354 -0.384 0.033) 2.386 12.697 ( -0.182 0.056 0.018) 0.191 12.699 ( -0.241 -0.057 -0.014) 0.247 ======================= Grid point 18 (13/38) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( -8.268 0.020 -1.402) 8.386 1.483 ( -4.681 -0.675 -0.273) 4.738 1.551 ( -4.807 -0.267 0.202) 4.819 1.581 ( -9.546 -2.513 -0.874) 9.910 1.629 ( 6.262 0.613 -0.922) 6.359 1.655 ( -0.660 1.336 -0.354) 1.532 1.706 ( 5.498 -3.899 1.046) 6.821 1.733 ( 0.756 -3.697 0.506) 3.807 1.756 ( 1.288 0.153 0.019) 1.297 1.787 ( -0.034 -1.571 0.747) 1.739 1.832 ( 2.648 0.980 0.159) 2.828 1.868 ( 0.728 -1.581 -1.294) 2.169 1.887 ( -0.622 0.442 0.647) 1.001 1.924 ( 1.871 -0.618 -0.307) 1.995 1.950 ( 0.430 0.923 -0.402) 1.095 1.956 ( 1.728 1.555 -1.061) 2.555 1.979 ( 0.225 0.437 -1.158) 1.258 2.026 ( -0.286 1.239 -0.086) 1.274 2.032 ( -0.899 1.158 1.928) 2.422 2.055 ( 0.727 -0.893 2.221) 2.502 2.062 ( 2.909 -0.983 2.701) 4.089 2.075 ( -1.813 -3.480 0.675) 3.981 2.084 ( -3.071 0.177 0.458) 3.110 2.123 ( -4.593 -2.038 0.310) 5.034 2.252 ( 0.401 -0.176 -1.877) 1.928 2.284 ( 2.685 -2.628 -2.404) 4.461 2.323 ( -0.052 1.654 -0.002) 1.655 2.339 ( 2.615 1.602 -4.427) 5.385 2.401 ( -0.959 -0.379 -0.444) 1.123 2.420 ( -2.751 -3.960 -2.251) 5.321 2.541 ( 1.632 3.044 2.002) 3.993 2.603 ( -0.528 -1.742 1.363) 2.274 2.652 ( 0.463 1.544 1.505) 2.205 2.705 ( -2.086 -3.145 0.679) 3.835 2.834 ( -1.284 2.557 -1.434) 3.201 2.858 ( 5.006 1.407 3.919) 6.511 2.916 ( -1.168 4.134 -0.844) 4.378 2.969 ( -4.691 -0.298 0.038) 4.701 2.984 ( 4.215 0.586 -0.067) 4.256 2.994 ( 1.452 -0.043 0.417) 1.512 3.110 ( -1.107 1.873 -0.743) 2.298 3.143 ( 1.329 -0.872 1.733) 2.352 3.196 ( 5.035 3.381 -0.272) 6.071 3.276 ( 6.367 -1.726 2.523) 7.063 3.295 ( -1.637 2.329 -2.428) 3.742 3.397 ( -2.959 -3.844 -0.419) 4.869 3.596 ( -6.500 3.583 1.309) 7.537 3.641 ( -11.047 2.453 0.958) 11.356 3.655 ( -10.926 -0.807 -1.949) 11.127 3.723 ( -6.703 -1.475 -4.394) 8.149 3.814 ( -7.209 -0.544 2.134) 7.538 3.856 ( -4.931 -3.465 -1.194) 6.144 4.001 ( 2.299 6.401 2.602) 7.282 4.089 ( 3.265 -0.798 1.520) 3.689 4.105 ( 0.222 0.268 0.206) 0.404 4.145 ( 1.403 -1.648 -1.637) 2.714 4.262 ( 3.056 5.832 0.445) 6.600 4.355 ( 6.752 -0.326 -0.682) 6.794 4.418 ( 3.602 2.324 -0.061) 4.287 4.476 ( 1.781 -2.534 1.453) 3.421 4.600 ( 0.740 2.689 0.855) 2.917 4.671 ( 3.336 -1.376 -0.370) 3.628 4.779 ( 8.239 0.385 -0.253) 8.252 4.823 ( 7.968 -3.149 0.343) 8.574 4.896 ( 9.462 -0.976 -0.573) 9.530 4.950 ( 5.323 -3.397 -0.657) 6.349 5.044 ( 5.384 2.818 -1.445) 6.247 5.093 ( 3.300 -1.577 0.775) 3.738 5.259 ( 1.526 2.569 -1.122) 3.191 5.318 ( 3.242 -1.485 -2.211) 4.196 5.373 ( 2.029 2.437 -0.933) 3.305 5.414 ( 2.607 -0.102 0.726) 2.708 5.473 ( 2.242 1.344 -1.497) 3.012 5.500 ( 1.404 2.312 4.245) 5.034 5.537 ( -0.372 -3.157 -1.891) 3.699 5.585 ( 0.252 -3.092 0.740) 3.189 5.672 ( -3.282 1.177 1.677) 3.869 5.683 ( -2.700 0.329 0.834) 2.845 5.816 ( -2.005 0.392 -0.310) 2.067 5.831 ( -2.146 -0.136 0.214) 2.161 5.854 ( -3.545 2.101 0.874) 4.213 5.887 ( -1.964 -0.212 0.970) 2.201 6.027 ( -6.126 -0.721 0.265) 6.174 6.056 ( -5.636 -2.904 -0.504) 6.360 6.151 ( -3.683 2.333 -0.113) 4.361 6.184 ( -7.620 0.349 -0.791) 7.669 6.286 ( -5.289 1.656 -0.894) 5.614 6.352 ( -7.427 -1.348 -1.793) 7.758 6.408 ( -9.612 -0.904 -0.667) 9.678 6.423 ( -7.484 -2.662 3.363) 8.626 6.567 ( -9.925 1.261 -1.922) 10.188 6.623 ( -7.521 -1.409 -1.499) 7.797 6.648 ( -4.910 1.905 1.796) 5.564 6.727 ( -3.629 -2.659 2.386) 5.092 6.930 ( -2.379 1.599 -0.231) 2.876 6.940 ( -2.678 0.876 0.962) 2.977 7.034 ( -3.610 0.604 -3.923) 5.366 7.065 ( -2.094 -0.645 -0.956) 2.390 7.166 ( -0.455 -1.859 0.319) 1.940 7.172 ( -1.471 -3.194 3.623) 5.049 7.281 ( -0.283 -0.234 -0.793) 0.874 7.294 ( -1.122 -0.837 -1.920) 2.376 7.438 ( 0.611 1.533 4.306) 4.612 7.466 ( 1.742 -0.072 -0.008) 1.744 7.492 ( -0.953 2.274 -6.429) 6.885 7.548 ( -0.627 -2.551 0.120) 2.629 7.709 ( 2.136 1.440 0.285) 2.592 7.745 ( 0.430 -1.676 -0.945) 1.972 7.842 ( 1.945 0.715 2.252) 3.060 7.848 ( 1.384 0.161 1.658) 2.166 8.178 ( -1.203 1.170 -0.914) 1.911 8.201 ( 0.189 -0.591 -0.929) 1.117 8.221 ( 0.478 0.735 1.180) 1.470 8.233 ( 0.438 -0.099 -0.064) 0.454 8.488 ( 1.218 0.418 0.083) 1.291 8.508 ( 0.905 -0.896 -0.052) 1.275 8.559 ( -1.300 1.456 0.408) 1.994 8.583 ( -1.597 -0.398 -0.179) 1.656 12.695 ( -0.091 0.016 0.015) 0.094 12.695 ( -0.127 -0.017 -0.007) 0.128 ======================= Grid point 19 (14/38) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 29 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( 0.000 1.860 0.000) 1.860 1.394 ( 0.000 -4.218 -0.000) 4.218 1.448 ( 0.000 0.857 -0.000) 0.857 1.473 ( 0.000 -0.948 0.000) 0.948 1.665 ( 0.000 1.354 -0.000) 1.354 1.709 ( -0.000 -1.728 0.000) 1.728 1.714 ( 0.000 2.715 -0.000) 2.715 1.769 ( 0.000 -1.245 -0.000) 1.245 1.773 ( 0.000 -1.398 -0.000) 1.398 1.777 ( 0.000 -3.176 0.000) 3.176 1.850 ( 0.000 -3.055 0.000) 3.055 1.853 ( 0.000 -3.150 -0.000) 3.150 1.921 ( 0.000 0.186 0.000) 0.186 1.929 ( -0.000 -1.538 -0.000) 1.538 1.942 ( 0.000 3.790 -0.000) 3.790 1.969 ( 0.000 0.396 0.000) 0.396 1.990 ( -0.000 -1.051 0.000) 1.051 1.994 ( 0.000 0.440 -0.000) 0.440 2.024 ( -0.000 -1.486 0.000) 1.486 2.052 ( -0.000 -0.342 0.000) 0.342 2.054 ( 0.000 0.121 -0.000) 0.121 2.060 ( -0.000 -2.760 0.000) 2.760 2.110 ( 0.000 0.209 0.000) 0.209 2.115 ( 0.000 -0.497 -0.000) 0.497 2.260 ( -0.000 0.222 -0.000) 0.222 2.296 ( 0.000 -1.616 -0.000) 1.616 2.323 ( 0.000 2.275 -0.000) 2.275 2.386 ( 0.000 -3.795 0.000) 3.795 2.400 ( -0.000 1.385 0.000) 1.385 2.414 ( 0.000 -0.880 -0.000) 0.880 2.582 ( 0.000 0.737 0.000) 0.737 2.589 ( -0.000 -0.428 -0.000) 0.428 2.618 ( -0.000 3.859 -0.000) 3.859 2.717 ( -0.000 -4.321 -0.000) 4.321 2.792 ( -0.000 1.861 0.000) 1.861 2.841 ( 0.000 -1.795 0.000) 1.795 2.909 ( 0.000 5.537 0.000) 5.537 2.996 ( 0.000 3.351 0.000) 3.351 3.013 ( -0.000 -2.517 -0.000) 2.517 3.022 ( 0.000 3.251 -0.000) 3.251 3.103 ( -0.000 0.444 -0.000) 0.444 3.132 ( 0.000 0.033 0.000) 0.033 3.223 ( 0.000 0.829 -0.000) 0.829 3.272 ( 0.000 -3.325 0.000) 3.325 3.308 ( 0.000 2.531 -0.000) 2.531 3.359 ( 0.000 -1.715 -0.000) 1.715 3.479 ( 0.000 3.447 0.000) 3.447 3.544 ( 0.000 -1.710 -0.000) 1.710 3.550 ( -0.000 5.887 0.000) 5.887 3.640 ( -0.000 -2.124 0.000) 2.124 3.751 ( 0.000 0.703 0.000) 0.703 3.844 ( 0.000 -6.811 -0.000) 6.811 4.045 ( 0.000 7.598 -0.000) 7.598 4.108 ( 0.000 1.323 -0.000) 1.323 4.133 ( 0.000 0.060 0.000) 0.060 4.175 ( -0.000 -2.016 0.000) 2.016 4.297 ( 0.000 7.282 -0.000) 7.282 4.458 ( 0.000 -3.619 0.000) 3.619 4.465 ( 0.000 -2.576 -0.000) 2.576 4.480 ( -0.000 0.895 0.000) 0.895 4.607 ( 0.000 3.271 -0.000) 3.271 4.701 ( 0.000 -1.268 0.000) 1.268 4.886 ( 0.000 -1.285 -0.000) 1.285 4.910 ( -0.000 -3.432 0.000) 3.432 4.990 ( 0.000 -0.367 0.000) 0.367 5.018 ( 0.000 -2.485 -0.000) 2.485 5.120 ( 0.000 2.105 -0.000) 2.105 5.137 ( 0.000 -0.047 0.000) 0.047 5.284 ( 0.000 1.076 0.000) 1.076 5.309 ( 0.000 -0.889 -0.000) 0.889 5.466 ( -0.000 0.459 0.000) 0.459 5.472 ( 0.000 0.366 -0.000) 0.366 5.502 ( -0.000 2.145 -0.000) 2.145 5.518 ( 0.000 0.327 -0.000) 0.327 5.545 ( 0.000 2.506 0.000) 2.506 5.607 ( -0.000 2.340 -0.000) 2.340 5.626 ( -0.000 -3.290 -0.000) 3.290 5.678 ( -0.000 -3.772 0.000) 3.772 5.771 ( 0.000 1.604 -0.000) 1.604 5.786 ( 0.000 1.507 0.000) 1.507 5.826 ( 0.000 0.888 0.000) 0.888 5.849 ( 0.000 0.776 0.000) 0.776 5.973 ( 0.000 0.357 0.000) 0.357 5.989 ( 0.000 -0.851 -0.000) 0.851 6.037 ( -0.000 2.750 -0.000) 2.750 6.106 ( -0.000 -2.791 -0.000) 2.791 6.228 ( 0.000 -0.393 0.000) 0.393 6.240 ( 0.000 -1.914 -0.000) 1.914 6.298 ( 0.000 1.451 0.000) 1.451 6.323 ( 0.000 -0.812 -0.000) 0.812 6.445 ( 0.000 -0.164 0.000) 0.164 6.515 ( 0.000 -5.152 0.000) 5.152 6.614 ( 0.000 3.370 -0.000) 3.370 6.687 ( 0.000 -2.480 0.000) 2.480 6.908 ( 0.000 2.828 -0.000) 2.828 6.917 ( -0.000 1.330 0.000) 1.330 7.014 ( 0.000 -0.686 -0.000) 0.686 7.053 ( 0.000 -2.626 0.000) 2.626 7.152 ( 0.000 -1.284 0.000) 1.284 7.171 ( 0.000 -1.972 -0.000) 1.972 7.278 ( -0.000 -0.665 -0.000) 0.665 7.279 ( 0.000 -0.130 0.000) 0.130 7.447 ( 0.000 2.719 0.000) 2.719 7.480 ( -0.000 1.460 -0.000) 1.460 7.492 ( 0.000 1.046 0.000) 1.046 7.542 ( 0.000 -4.267 -0.000) 4.267 7.736 ( 0.000 0.454 -0.000) 0.454 7.745 ( 0.000 -0.310 -0.000) 0.310 7.856 ( 0.000 1.169 -0.000) 1.169 7.875 ( 0.000 -0.473 -0.000) 0.473 8.167 ( 0.000 1.580 -0.000) 1.580 8.201 ( 0.000 -1.255 0.000) 1.255 8.232 ( 0.000 0.612 0.000) 0.612 8.239 ( 0.000 0.113 -0.000) 0.113 8.510 ( 0.000 0.594 -0.000) 0.594 8.524 ( -0.000 -0.572 0.000) 0.572 8.546 ( 0.000 0.855 0.000) 0.855 8.559 ( -0.000 -0.144 -0.000) 0.144 12.694 ( -0.000 -0.002 0.000) 0.002 12.694 ( 0.000 0.001 -0.000) 0.001 ======================= Grid point 39 (15/38) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( -0.705 0.000 20.234) 20.246 0.526 ( -3.274 0.000 23.173) 23.404 0.772 ( 1.846 0.000 36.672) 36.718 0.831 ( -0.840 0.000 -19.685) 19.703 0.907 ( 2.358 0.000 -12.326) 12.549 1.124 ( -1.174 0.000 0.739) 1.387 1.167 ( -2.145 0.000 -3.313) 3.947 1.207 ( -1.611 0.000 -1.078) 1.939 1.219 ( -0.095 0.000 -0.790) 0.796 1.355 ( -4.001 0.000 -3.742) 5.478 1.412 ( 4.099 0.000 -2.667) 4.890 1.419 ( 8.444 0.000 -4.247) 9.452 1.512 ( 1.882 0.000 -8.578) 8.782 1.528 ( 0.609 0.000 3.397) 3.451 1.545 ( -1.345 0.000 0.425) 1.411 1.554 ( 0.682 0.000 3.883) 3.943 1.601 ( -1.427 0.000 3.988) 4.236 1.607 ( -0.115 0.000 1.826) 1.830 1.695 ( 1.230 0.000 3.658) 3.860 1.704 ( -0.882 0.000 -4.472) 4.558 1.729 ( -2.520 0.000 -7.378) 7.796 1.772 ( -1.075 0.000 -2.751) 2.954 1.789 ( 1.513 0.000 2.240) 2.703 1.864 ( -0.571 0.000 -7.550) 7.571 1.915 ( 0.091 0.000 -0.188) 0.209 1.983 ( -1.560 0.000 -2.558) 2.996 2.005 ( -1.085 0.000 -0.130) 1.093 2.067 ( -0.663 0.000 -3.130) 3.200 2.144 ( 1.496 0.000 1.378) 2.034 2.156 ( 0.367 0.000 -0.174) 0.406 2.243 ( -0.109 0.000 4.123) 4.125 2.360 ( 0.691 0.000 -6.014) 6.053 2.433 ( 0.427 0.000 0.542) 0.690 2.444 ( -2.763 0.000 -0.910) 2.909 2.454 ( 0.798 0.000 0.990) 1.272 2.484 ( -0.982 0.000 -1.331) 1.654 2.619 ( 3.434 0.000 5.081) 6.132 2.728 ( -5.892 0.000 -5.744) 8.229 2.784 ( -3.003 0.000 10.687) 11.101 2.876 ( 3.069 0.000 11.444) 11.848 2.976 ( 0.085 0.000 0.943) 0.947 3.021 ( -1.219 0.000 1.096) 1.639 3.184 ( 0.065 0.000 -0.647) 0.650 3.283 ( -2.785 0.000 -5.554) 6.213 3.464 ( 0.553 0.000 5.001) 5.032 3.474 ( -3.674 0.000 7.134) 8.025 3.583 ( 0.315 0.000 -4.845) 4.855 3.607 ( 0.433 0.000 -3.750) 3.775 3.650 ( -4.271 0.000 -0.141) 4.274 3.682 ( 2.367 0.000 -3.224) 4.000 3.893 ( 7.661 0.000 0.792) 7.702 3.942 ( -2.585 0.000 -4.185) 4.919 3.993 ( 1.679 0.000 5.021) 5.295 4.094 ( -2.843 0.000 -3.802) 4.747 4.167 ( -6.530 0.000 3.520) 7.418 4.192 ( 0.526 0.000 0.017) 0.526 4.233 ( -4.509 0.000 3.296) 5.585 4.275 ( 3.245 0.000 5.002) 5.962 4.359 ( 9.520 0.000 -2.009) 9.730 4.434 ( 1.081 0.000 -4.535) 4.662 4.544 ( 0.041 0.000 0.454) 0.456 4.565 ( 0.729 0.000 -1.275) 1.469 4.721 ( 3.329 0.000 0.583) 3.380 4.748 ( -0.877 0.000 -1.728) 1.938 5.030 ( 0.182 0.000 4.584) 4.587 5.104 ( -0.094 0.000 -3.623) 3.624 5.116 ( 1.714 0.000 2.021) 2.650 5.201 ( -2.616 0.000 -3.932) 4.723 5.244 ( 0.686 0.000 0.331) 0.761 5.265 ( 0.641 0.000 -1.559) 1.685 5.450 ( 5.978 0.000 1.895) 6.271 5.461 ( -3.217 0.000 1.821) 3.697 5.467 ( -4.962 0.000 2.179) 5.419 5.479 ( 0.944 0.000 -0.188) 0.963 5.648 ( -3.796 0.000 -5.175) 6.418 5.651 ( -1.709 0.000 -4.160) 4.498 5.895 ( 4.085 0.000 3.191) 5.184 5.934 ( -4.253 0.000 -0.733) 4.316 5.991 ( -2.888 0.000 1.267) 3.154 6.060 ( 1.690 0.000 -4.488) 4.795 6.340 ( 4.361 0.000 1.450) 4.596 6.367 ( -5.503 0.000 0.204) 5.507 6.391 ( -0.650 0.000 2.334) 2.423 6.411 ( 0.096 0.000 0.404) 0.415 6.487 ( 8.848 0.000 1.242) 8.935 6.563 ( -10.618 0.000 -3.104) 11.063 6.665 ( 0.056 0.000 4.212) 4.212 6.666 ( 4.370 0.000 0.138) 4.372 6.759 ( 0.731 0.000 -4.436) 4.496 6.776 ( 1.148 0.000 -4.233) 4.386 6.957 ( -1.188 0.000 3.481) 3.678 6.980 ( -1.245 0.000 -0.785) 1.472 7.081 ( -0.188 0.000 2.782) 2.789 7.084 ( -0.128 0.000 1.694) 1.699 7.137 ( 5.153 0.000 1.343) 5.325 7.249 ( -4.803 0.000 -7.221) 8.673 7.414 ( 4.748 0.000 0.497) 4.774 7.415 ( 1.562 0.000 -0.370) 1.605 7.497 ( -1.341 0.000 2.306) 2.668 7.542 ( -5.344 0.000 -2.311) 5.822 7.654 ( 3.499 0.000 0.838) 3.597 7.666 ( -2.081 0.000 -0.253) 2.096 7.729 ( 5.089 0.000 0.123) 5.090 7.748 ( -1.166 0.000 3.367) 3.563 7.756 ( -5.388 0.000 -2.389) 5.894 7.814 ( 0.130 0.000 -2.127) 2.131 7.870 ( -2.070 0.000 2.650) 3.362 7.903 ( 2.363 0.000 1.749) 2.940 7.999 ( 14.594 0.000 0.491) 14.602 8.051 ( -3.794 0.000 -2.673) 4.641 8.243 ( 1.744 0.000 3.178) 3.625 8.301 ( -1.056 0.000 -2.254) 2.489 8.426 ( -0.869 0.000 0.963) 1.297 8.435 ( 0.939 0.000 0.061) 0.941 8.642 ( 0.061 0.000 1.361) 1.362 8.675 ( 0.473 0.000 -1.496) 1.569 8.822 ( -0.792 0.000 1.797) 1.964 8.860 ( 0.828 0.000 -1.600) 1.802 12.714 ( -0.001 0.000 0.226) 0.226 12.719 ( 0.003 0.000 -0.230) 0.230 ======================= Grid point 40 (16/38) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( 7.716 0.000 13.740) 15.758 0.555 ( 11.239 0.000 15.086) 18.812 0.829 ( -2.951 0.000 -17.019) 17.273 0.871 ( 6.642 0.000 -16.381) 17.677 1.135 ( 12.090 0.000 11.149) 16.446 1.147 ( 1.260 0.000 1.450) 1.921 1.197 ( 3.047 0.000 -1.577) 3.431 1.224 ( 14.837 0.000 13.832) 20.284 1.270 ( 4.643 0.000 1.032) 4.757 1.376 ( 5.641 0.000 -2.780) 6.289 1.475 ( 3.960 0.000 -0.163) 3.963 1.555 ( 4.493 0.000 -2.243) 5.022 1.566 ( 0.721 0.000 1.489) 1.655 1.570 ( 2.674 0.000 1.641) 3.137 1.598 ( 5.641 0.000 2.562) 6.196 1.651 ( 3.851 0.000 7.350) 8.298 1.661 ( 7.141 0.000 -6.295) 9.519 1.720 ( 6.077 0.000 5.347) 8.095 1.728 ( 9.293 0.000 -11.244) 14.587 1.787 ( 4.527 0.000 -4.577) 6.438 1.815 ( 7.686 0.000 -3.345) 8.382 1.827 ( 11.332 0.000 -0.330) 11.337 1.846 ( 2.528 0.000 2.595) 3.622 1.916 ( 7.431 0.000 -5.855) 9.461 1.970 ( 6.049 0.000 0.719) 6.092 1.972 ( 0.801 0.000 -5.365) 5.424 2.024 ( 3.713 0.000 1.056) 3.861 2.082 ( 1.648 0.000 -0.335) 1.682 2.198 ( 3.120 0.000 -1.307) 3.383 2.209 ( 4.741 0.000 -2.257) 5.251 2.269 ( 2.639 0.000 3.664) 4.515 2.375 ( 2.047 0.000 -5.026) 5.427 2.480 ( 5.127 0.000 0.892) 5.204 2.507 ( 4.918 0.000 0.979) 5.015 2.531 ( 5.122 0.000 -0.828) 5.188 2.569 ( 9.098 0.000 1.195) 9.176 2.669 ( -0.612 0.000 -4.814) 4.852 2.701 ( 4.042 0.000 6.010) 7.243 2.769 ( 1.902 0.000 6.185) 6.470 2.933 ( 0.799 0.000 10.612) 10.642 2.994 ( 2.014 0.000 -0.677) 2.124 3.004 ( -0.546 0.000 -0.207) 0.584 3.167 ( -1.505 0.000 -1.006) 1.810 3.236 ( -2.076 0.000 -2.650) 3.366 3.430 ( -1.625 0.000 2.727) 3.175 3.495 ( 2.037 0.000 4.641) 5.068 3.536 ( -5.594 0.000 -3.521) 6.610 3.541 ( -2.702 0.000 -4.290) 5.070 3.730 ( 4.195 0.000 -3.577) 5.513 3.733 ( 1.261 0.000 0.945) 1.575 3.984 ( -0.044 0.000 3.013) 3.013 4.007 ( 1.702 0.000 -5.352) 5.616 4.054 ( 0.749 0.000 -1.956) 2.094 4.082 ( -2.577 0.000 1.574) 3.020 4.212 ( 7.816 0.000 1.021) 7.883 4.213 ( 1.303 0.000 0.206) 1.319 4.353 ( 15.593 0.000 -2.058) 15.728 4.420 ( 10.457 0.000 1.333) 10.542 4.534 ( 1.445 0.000 -0.242) 1.465 4.542 ( 2.997 0.000 2.651) 4.001 4.676 ( 18.821 0.000 6.178) 19.809 4.689 ( 10.699 0.000 -2.148) 10.912 4.749 ( 6.788 0.000 -3.928) 7.842 4.974 ( -6.712 0.000 3.298) 7.478 4.986 ( 2.160 0.000 -4.860) 5.318 5.080 ( 5.860 0.000 -8.479) 10.307 5.124 ( -1.700 0.000 -2.333) 2.887 5.143 ( -1.099 0.000 -0.996) 1.483 5.227 ( -4.274 0.000 -3.781) 5.706 5.254 ( 0.518 0.000 0.048) 0.520 5.396 ( 0.622 0.000 0.408) 0.744 5.409 ( -0.623 0.000 3.224) 3.284 5.458 ( -3.359 0.000 0.389) 3.382 5.541 ( -0.051 0.000 -0.922) 0.924 5.622 ( 3.936 0.000 -1.826) 4.339 5.629 ( 1.867 0.000 0.910) 2.077 5.793 ( -13.370 0.000 -1.319) 13.435 5.860 ( -5.863 0.000 0.061) 5.863 6.013 ( 3.914 0.000 5.644) 6.868 6.041 ( -2.584 0.000 -2.806) 3.814 6.163 ( -8.689 0.000 -4.338) 9.711 6.169 ( -12.861 0.000 4.174) 13.521 6.340 ( -1.502 0.000 3.373) 3.692 6.358 ( -5.979 0.000 -0.944) 6.053 6.461 ( -3.573 0.000 -1.622) 3.924 6.495 ( -4.678 0.000 2.054) 5.109 6.584 ( -6.212 0.000 -2.460) 6.681 6.586 ( -9.587 0.000 -4.271) 10.495 6.631 ( -13.103 0.000 -2.334) 13.309 6.667 ( -6.372 0.000 -0.735) 6.415 6.864 ( -8.540 0.000 4.497) 9.652 6.923 ( -8.265 0.000 5.318) 9.828 7.049 ( -2.313 0.000 -4.855) 5.378 7.130 ( 3.077 0.000 1.949) 3.642 7.220 ( 1.201 0.000 -3.654) 3.846 7.269 ( 5.345 0.000 1.146) 5.467 7.308 ( -6.642 0.000 0.118) 6.644 7.360 ( -6.463 0.000 -7.826) 10.149 7.530 ( 0.477 0.000 2.898) 2.937 7.591 ( 5.525 0.000 3.904) 6.765 7.607 ( -7.771 0.000 -3.411) 8.487 7.614 ( -3.128 0.000 -0.278) 3.140 7.674 ( -3.419 0.000 3.896) 5.184 7.729 ( -1.641 0.000 3.356) 3.736 7.802 ( 0.982 0.000 -1.835) 2.081 7.825 ( 3.168 0.000 0.479) 3.204 7.908 ( 1.968 0.000 -3.033) 3.616 7.912 ( -2.182 0.000 2.545) 3.353 7.961 ( -4.968 0.000 -5.851) 7.676 8.098 ( -2.697 0.000 0.743) 2.798 8.265 ( -1.728 0.000 3.030) 3.488 8.281 ( -0.802 0.000 -1.497) 1.698 8.393 ( -2.654 0.000 0.437) 2.690 8.485 ( 2.531 0.000 -0.710) 2.629 8.634 ( -1.039 0.000 0.841) 1.336 8.651 ( -2.438 0.000 -0.891) 2.596 8.785 ( -2.929 0.000 1.071) 3.118 8.839 ( -2.618 0.000 -0.867) 2.758 12.713 ( -0.163 0.000 0.222) 0.275 12.717 ( -0.188 0.000 -0.219) 0.288 ======================= Grid point 41 (17/38) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( 22.800 0.000 -2.916) 22.986 0.850 ( 16.835 0.000 6.861) 18.180 0.930 ( 13.179 0.000 -6.375) 14.640 1.044 ( 11.376 0.000 -10.503) 15.483 1.251 ( 8.696 0.000 2.003) 8.923 1.337 ( 10.418 0.000 2.793) 10.786 1.341 ( 10.468 0.000 -0.051) 10.468 1.413 ( 9.358 0.000 2.751) 9.754 1.426 ( 6.047 0.000 -1.810) 6.312 1.513 ( 7.126 0.000 -2.672) 7.611 1.583 ( 1.878 0.000 -1.068) 2.160 1.611 ( 4.427 0.000 1.750) 4.760 1.661 ( 5.049 0.000 -3.899) 6.379 1.706 ( 5.667 0.000 1.586) 5.885 1.725 ( 6.885 0.000 6.847) 9.710 1.773 ( 5.729 0.000 -3.320) 6.622 1.802 ( 6.784 0.000 8.421) 10.814 1.820 ( 3.062 0.000 -3.715) 4.814 1.877 ( 12.085 0.000 9.516) 15.382 1.919 ( 9.361 0.000 6.466) 11.377 1.925 ( 4.174 0.000 -1.666) 4.495 1.984 ( 3.797 0.000 -3.995) 5.511 2.012 ( 10.728 0.000 -6.079) 12.331 2.059 ( 9.339 0.000 -2.806) 9.752 2.072 ( 5.713 0.000 4.606) 7.338 2.110 ( 1.324 0.000 2.220) 2.585 2.166 ( 12.284 0.000 -0.232) 12.287 2.239 ( 5.320 0.000 -2.684) 5.959 2.254 ( 11.505 0.000 -2.705) 11.819 2.318 ( 6.767 0.000 -1.684) 6.974 2.366 ( 6.839 0.000 -0.922) 6.901 2.447 ( 5.633 0.000 -4.508) 7.215 2.516 ( -4.099 0.000 -0.130) 4.101 2.594 ( 5.989 0.000 -0.219) 5.993 2.666 ( 7.196 0.000 1.125) 7.283 2.718 ( 3.421 0.000 -3.492) 4.889 2.736 ( 6.603 0.000 -1.385) 6.747 2.798 ( 4.717 0.000 5.725) 7.418 2.891 ( 7.891 0.000 1.289) 7.996 2.935 ( -0.771 0.000 2.886) 2.987 3.007 ( 2.798 0.000 0.865) 2.929 3.015 ( -1.559 0.000 0.699) 1.708 3.135 ( -1.237 0.000 -1.294) 1.790 3.196 ( -0.946 0.000 -0.180) 0.963 3.372 ( -4.347 0.000 -1.413) 4.571 3.440 ( -1.634 0.000 -2.369) 2.878 3.500 ( -0.120 0.000 -0.893) 0.901 3.530 ( 0.530 0.000 2.236) 2.298 3.723 ( -2.346 0.000 1.709) 2.902 3.734 ( -3.663 0.000 -2.987) 4.726 3.958 ( -2.006 0.000 4.803) 5.205 3.989 ( 0.434 0.000 -3.740) 3.765 4.044 ( -0.897 0.000 -0.774) 1.185 4.072 ( -0.176 0.000 0.627) 0.651 4.224 ( -0.012 0.000 0.446) 0.446 4.253 ( -0.334 0.000 -1.256) 1.300 4.554 ( 0.923 0.000 1.265) 1.566 4.558 ( 2.388 0.000 -2.690) 3.597 4.613 ( 1.226 0.000 1.606) 2.021 4.623 ( 4.199 0.000 -0.349) 4.213 4.745 ( -11.491 0.000 1.196) 11.553 4.767 ( -11.256 0.000 4.204) 12.015 4.907 ( 16.383 0.000 -0.131) 16.384 4.927 ( -3.263 0.000 -3.349) 4.676 5.021 ( 6.150 0.000 -0.716) 6.191 5.029 ( -6.482 0.000 -2.552) 6.966 5.104 ( -4.421 0.000 -1.238) 4.591 5.212 ( 8.446 0.000 -0.118) 8.447 5.227 ( 0.701 0.000 -0.320) 0.771 5.266 ( 0.435 0.000 0.765) 0.880 5.369 ( -4.303 0.000 2.270) 4.866 5.386 ( -5.302 0.000 -1.238) 5.445 5.496 ( -0.148 0.000 1.813) 1.819 5.506 ( 8.351 0.000 -0.623) 8.374 5.615 ( 0.016 0.000 -1.485) 1.485 5.712 ( -4.824 0.000 -3.655) 6.052 5.729 ( 6.172 0.000 3.062) 6.890 5.762 ( 1.812 0.000 1.391) 2.284 5.924 ( -11.245 0.000 -1.690) 11.371 5.963 ( -10.370 0.000 5.641) 11.805 5.990 ( -8.645 0.000 -5.045) 10.009 6.029 ( -2.208 0.000 2.628) 3.432 6.232 ( -9.797 0.000 0.282) 9.801 6.236 ( -5.245 0.000 -1.535) 5.465 6.310 ( -5.992 0.000 2.516) 6.499 6.371 ( 1.847 0.000 -8.179) 8.385 6.444 ( -2.448 0.000 1.280) 2.762 6.507 ( -1.447 0.000 -8.904) 9.021 6.539 ( 4.925 0.000 2.204) 5.396 6.603 ( -5.412 0.000 5.054) 7.405 6.663 ( -10.169 0.000 4.294) 11.039 6.713 ( -7.125 0.000 4.924) 8.661 6.996 ( -2.923 0.000 -3.987) 4.944 7.079 ( -6.369 0.000 -5.401) 8.351 7.194 ( -7.760 0.000 -10.728) 13.240 7.242 ( -1.913 0.000 6.995) 7.252 7.250 ( 0.209 0.000 1.941) 1.952 7.338 ( 0.912 0.000 -0.332) 0.971 7.428 ( -9.180 0.000 -2.971) 9.649 7.517 ( -3.955 0.000 4.594) 6.062 7.533 ( -3.071 0.000 0.240) 3.081 7.571 ( -5.321 0.000 0.897) 5.396 7.663 ( -0.566 0.000 0.942) 1.099 7.678 ( -3.760 0.000 1.418) 4.018 7.768 ( -4.390 0.000 -0.024) 4.390 7.798 ( -9.257 0.000 3.116) 9.767 7.823 ( -5.823 0.000 -3.151) 6.621 7.839 ( -2.108 0.000 0.648) 2.205 7.907 ( -3.957 0.000 -4.338) 5.872 8.001 ( -5.647 0.000 2.872) 6.335 8.230 ( -1.529 0.000 0.569) 1.631 8.262 ( -1.161 0.000 0.976) 1.517 8.325 ( -3.776 0.000 0.036) 3.776 8.476 ( -3.299 0.000 -0.947) 3.432 8.594 ( -2.929 0.000 -0.000) 2.929 8.600 ( -2.443 0.000 0.243) 2.455 8.713 ( -3.971 0.000 0.488) 4.001 8.765 ( -4.343 0.000 -0.237) 4.350 12.708 ( -0.294 0.000 0.191) 0.350 12.711 ( -0.344 0.000 -0.190) 0.393 ======================= Grid point 42 (18/38) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 15.267 0.000 4.584) 15.940 1.213 ( 17.279 0.000 -3.835) 17.699 1.249 ( 16.862 0.000 -0.162) 16.862 1.284 ( 12.232 0.000 -4.640) 13.082 1.460 ( 10.954 0.000 3.815) 11.599 1.542 ( 9.515 0.000 -0.845) 9.552 1.569 ( 10.731 0.000 -0.260) 10.734 1.580 ( 9.269 0.000 0.502) 9.282 1.612 ( 8.450 0.000 2.655) 8.857 1.618 ( 4.215 0.000 -1.836) 4.598 1.677 ( 6.937 0.000 -1.750) 7.154 1.695 ( 4.003 0.000 0.571) 4.043 1.747 ( 4.126 0.000 -2.329) 4.738 1.808 ( 4.230 0.000 1.747) 4.577 1.851 ( 5.375 0.000 2.070) 5.760 1.861 ( 2.502 0.000 -1.864) 3.120 1.896 ( 4.428 0.000 -6.394) 7.778 1.902 ( 3.936 0.000 4.498) 5.977 1.957 ( 2.224 0.000 1.586) 2.732 1.970 ( 1.822 0.000 -2.559) 3.141 2.063 ( 4.808 0.000 -0.844) 4.881 2.101 ( 1.085 0.000 2.298) 2.541 2.147 ( 1.794 0.000 5.227) 5.526 2.179 ( 4.020 0.000 -4.380) 5.945 2.222 ( 2.815 0.000 1.787) 3.335 2.290 ( 1.308 0.000 -3.295) 3.545 2.304 ( 8.798 0.000 -3.635) 9.519 2.351 ( 13.947 0.000 7.305) 15.744 2.413 ( -2.484 0.000 -1.971) 3.171 2.415 ( 3.798 0.000 0.787) 3.879 2.541 ( 5.526 0.000 -0.180) 5.529 2.541 ( 12.665 0.000 3.182) 13.058 2.585 ( 5.963 0.000 -2.221) 6.363 2.725 ( 0.265 0.000 0.442) 0.515 2.731 ( 5.635 0.000 0.356) 5.646 2.749 ( 0.941 0.000 0.801) 1.236 2.808 ( 0.336 0.000 -1.003) 1.058 2.857 ( -1.275 0.000 0.562) 1.394 2.917 ( -1.594 0.000 -3.046) 3.438 2.952 ( 1.115 0.000 -5.013) 5.136 2.964 ( 1.386 0.000 3.341) 3.617 3.107 ( -0.927 0.000 0.915) 1.302 3.147 ( 3.981 0.000 0.344) 3.996 3.232 ( 2.772 0.000 1.793) 3.302 3.282 ( -1.331 0.000 0.654) 1.483 3.492 ( 2.495 0.000 1.190) 2.764 3.519 ( 1.350 0.000 -1.976) 2.393 3.599 ( 11.166 0.000 -0.817) 11.196 3.626 ( -4.690 0.000 -0.171) 4.693 3.646 ( -4.093 0.000 1.027) 4.220 3.953 ( 1.354 0.000 1.951) 2.374 4.021 ( 2.248 0.000 -2.709) 3.521 4.049 ( 1.647 0.000 0.094) 1.650 4.055 ( -1.626 0.000 0.205) 1.639 4.219 ( -1.065 0.000 0.454) 1.158 4.234 ( -0.989 0.000 -0.886) 1.328 4.480 ( -7.910 0.000 5.033) 9.376 4.537 ( -5.589 0.000 0.981) 5.674 4.576 ( -0.016 0.000 1.615) 1.615 4.588 ( 0.132 0.000 -1.418) 1.424 4.658 ( 2.794 0.000 0.195) 2.801 4.702 ( -5.100 0.000 -1.481) 5.311 4.803 ( -0.223 0.000 -0.200) 0.299 4.841 ( -14.279 0.000 -1.886) 14.403 4.882 ( -16.692 0.000 2.848) 16.933 4.966 ( -19.153 0.000 -2.176) 19.276 5.013 ( -13.326 0.000 1.384) 13.397 5.074 ( -9.511 0.000 -2.771) 9.906 5.241 ( 3.037 0.000 -2.146) 3.718 5.281 ( 2.270 0.000 5.351) 5.813 5.326 ( 1.227 0.000 0.461) 1.311 5.340 ( 2.292 0.000 0.359) 2.320 5.478 ( -9.684 0.000 -4.096) 10.515 5.568 ( 2.565 0.000 3.618) 4.435 5.610 ( -1.530 0.000 -1.629) 2.235 5.672 ( 0.978 0.000 -3.626) 3.756 5.676 ( -2.568 0.000 0.400) 2.599 5.769 ( -3.053 0.000 -3.838) 4.904 5.831 ( -0.823 0.000 1.221) 1.472 5.865 ( 2.077 0.000 -5.635) 6.005 5.897 ( 0.963 0.000 2.352) 2.541 6.014 ( -1.232 0.000 2.768) 3.030 6.079 ( -5.434 0.000 -0.227) 5.438 6.232 ( 1.813 0.000 1.573) 2.400 6.310 ( -9.994 0.000 1.146) 10.060 6.387 ( -2.828 0.000 2.642) 3.870 6.422 ( 10.892 0.000 5.010) 11.989 6.504 ( 0.475 0.000 -8.108) 8.122 6.524 ( -1.598 0.000 -0.681) 1.737 6.562 ( 5.635 0.000 -4.128) 6.985 6.678 ( -0.596 0.000 1.264) 1.398 6.688 ( 5.607 0.000 6.410) 8.516 6.923 ( -5.977 0.000 1.377) 6.133 6.949 ( -5.883 0.000 -0.924) 5.955 7.034 ( -4.125 0.000 -11.016) 11.763 7.175 ( -4.581 0.000 1.747) 4.903 7.240 ( -6.105 0.000 2.670) 6.663 7.246 ( -1.188 0.000 2.235) 2.531 7.298 ( -6.035 0.000 -0.410) 6.049 7.379 ( -9.077 0.000 -0.525) 9.092 7.454 ( -8.223 0.000 -2.369) 8.557 7.488 ( -4.307 0.000 3.577) 5.599 7.534 ( -10.852 0.000 2.073) 11.048 7.600 ( 0.106 0.000 0.005) 0.106 7.630 ( -4.427 0.000 0.696) 4.481 7.652 ( -10.795 0.000 -4.078) 11.539 7.723 ( -5.954 0.000 3.558) 6.936 7.768 ( -3.430 0.000 0.936) 3.556 7.792 ( -3.110 0.000 -3.312) 4.543 7.911 ( -3.249 0.000 0.747) 3.333 8.204 ( -0.956 0.000 -1.854) 2.086 8.234 ( -1.696 0.000 2.355) 2.902 8.259 ( -2.384 0.000 -0.091) 2.386 8.372 ( -6.340 0.000 -0.208) 6.344 8.538 ( -2.561 0.000 -0.021) 2.561 8.542 ( -2.911 0.000 0.111) 2.913 8.639 ( -3.256 0.000 0.558) 3.304 8.679 ( -3.888 0.000 -0.324) 3.902 12.703 ( -0.270 0.000 0.137) 0.303 12.704 ( -0.332 0.000 -0.135) 0.359 ======================= Grid point 43 (19/38) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 4.954 0.000 -1.069) 5.068 1.470 ( 11.283 0.000 1.406) 11.370 1.480 ( 9.699 0.000 -2.366) 9.984 1.484 ( 5.532 0.000 1.255) 5.673 1.678 ( 7.541 0.000 3.419) 8.280 1.688 ( 1.335 0.000 -0.044) 1.336 1.704 ( 3.302 0.000 0.064) 3.303 1.720 ( 3.191 0.000 -2.308) 3.938 1.730 ( 7.690 0.000 -1.204) 7.784 1.738 ( 5.737 0.000 -0.549) 5.763 1.790 ( 5.857 0.000 2.684) 6.443 1.812 ( 3.537 0.000 -1.815) 3.975 1.826 ( 3.380 0.000 0.235) 3.388 1.870 ( 1.579 0.000 -1.810) 2.402 1.887 ( 0.645 0.000 -0.321) 0.721 1.930 ( -0.354 0.000 -0.824) 0.897 1.938 ( 1.831 0.000 0.773) 1.987 1.954 ( 1.179 0.000 1.345) 1.789 2.003 ( 3.523 0.000 -0.177) 3.528 2.009 ( 2.381 0.000 -0.166) 2.387 2.109 ( -0.265 0.000 -2.669) 2.682 2.121 ( 1.093 0.000 -0.427) 1.173 2.195 ( -1.986 0.000 2.934) 3.542 2.206 ( 0.874 0.000 3.451) 3.560 2.228 ( 3.576 0.000 -0.123) 3.578 2.255 ( 0.898 0.000 -2.821) 2.961 2.330 ( -7.144 0.000 -0.745) 7.182 2.412 ( -8.146 0.000 0.341) 8.153 2.423 ( 1.703 0.000 -1.902) 2.554 2.521 ( 3.644 0.000 -2.246) 4.280 2.558 ( -2.426 0.000 6.625) 7.055 2.636 ( -1.708 0.000 -4.855) 5.146 2.665 ( -5.566 0.000 1.115) 5.676 2.717 ( 5.459 0.000 3.851) 6.681 2.792 ( 1.363 0.000 -1.232) 1.838 2.810 ( 5.556 0.000 1.247) 5.694 2.841 ( 0.213 0.000 -1.921) 1.933 2.886 ( 5.124 0.000 1.083) 5.237 2.931 ( 6.139 0.000 -0.565) 6.165 2.944 ( -1.622 0.000 -1.120) 1.971 3.027 ( -0.437 0.000 -1.097) 1.181 3.109 ( 7.376 0.000 1.461) 7.519 3.168 ( -4.584 0.000 3.547) 5.796 3.233 ( 3.615 0.000 2.363) 4.319 3.351 ( 2.557 0.000 0.538) 2.613 3.391 ( -7.672 0.000 -2.869) 8.191 3.642 ( 6.210 0.000 0.589) 6.238 3.643 ( 3.939 0.000 0.590) 3.982 3.659 ( 6.270 0.000 -0.891) 6.332 3.868 ( 11.080 0.000 -0.281) 11.084 3.924 ( -11.878 0.000 -3.228) 12.309 3.974 ( -1.787 0.000 0.102) 1.790 4.064 ( -4.187 0.000 -0.052) 4.187 4.119 ( 4.369 0.000 1.718) 4.694 4.154 ( -1.605 0.000 1.406) 2.134 4.205 ( -5.893 0.000 -2.310) 6.330 4.286 ( -13.779 0.000 4.328) 14.443 4.323 ( -14.923 0.000 1.084) 14.962 4.438 ( -20.648 0.000 -3.153) 20.888 4.535 ( -1.437 0.000 -3.367) 3.661 4.562 ( -0.796 0.000 2.742) 2.855 4.624 ( -4.668 0.000 4.475) 6.467 4.672 ( -0.029 0.000 -2.424) 2.424 4.673 ( 5.003 0.000 -1.933) 5.364 4.728 ( 4.329 0.000 2.456) 4.977 4.800 ( 6.248 0.000 -3.170) 7.006 4.930 ( 3.873 0.000 2.732) 4.740 5.025 ( 3.399 0.000 -2.313) 4.112 5.271 ( -2.330 0.000 2.924) 3.739 5.286 ( 0.277 0.000 0.464) 0.540 5.359 ( 2.002 0.000 0.505) 2.065 5.390 ( 2.465 0.000 -0.540) 2.523 5.448 ( 2.347 0.000 1.119) 2.600 5.571 ( -3.710 0.000 -2.708) 4.593 5.581 ( -0.593 0.000 -3.776) 3.822 5.596 ( 0.498 0.000 3.658) 3.691 5.696 ( -5.577 0.000 0.065) 5.577 5.707 ( 0.327 0.000 -4.695) 4.706 5.807 ( -0.678 0.000 -4.089) 4.144 5.886 ( -2.151 0.000 1.141) 2.435 5.908 ( 0.272 0.000 0.548) 0.612 5.936 ( -4.058 0.000 0.236) 4.065 6.031 ( -1.629 0.000 0.804) 1.817 6.125 ( -6.549 0.000 -0.596) 6.576 6.277 ( 2.080 0.000 3.175) 3.796 6.304 ( -5.293 0.000 2.239) 5.747 6.432 ( -9.499 0.000 -2.124) 9.734 6.486 ( -3.306 0.000 -2.648) 4.235 6.585 ( 0.513 0.000 2.223) 2.281 6.599 ( -2.863 0.000 1.329) 3.156 6.668 ( -6.659 0.000 0.694) 6.695 6.671 ( -1.032 0.000 -2.037) 2.284 6.784 ( -5.100 0.000 -1.709) 5.379 6.862 ( -3.716 0.000 3.424) 5.053 6.976 ( -5.019 0.000 -2.273) 5.510 7.113 ( -15.063 0.000 -3.070) 15.373 7.127 ( -5.728 0.000 4.382) 7.211 7.157 ( -4.263 0.000 2.955) 5.187 7.222 ( 5.007 0.000 1.789) 5.317 7.244 ( 0.688 0.000 -0.853) 1.096 7.313 ( -5.116 0.000 -2.879) 5.870 7.319 ( -5.916 0.000 -1.295) 6.056 7.430 ( -8.791 0.000 -5.785) 10.524 7.454 ( -0.827 0.000 2.206) 2.356 7.516 ( -8.594 0.000 1.208) 8.678 7.592 ( -0.060 0.000 0.914) 0.916 7.658 ( 2.833 0.000 1.516) 3.213 7.755 ( 2.292 0.000 -0.612) 2.372 7.780 ( -0.262 0.000 0.090) 0.277 7.868 ( -1.398 0.000 -0.009) 1.398 8.186 ( -1.285 0.000 -2.176) 2.527 8.204 ( -1.351 0.000 1.781) 2.236 8.236 ( 0.028 0.000 0.080) 0.085 8.254 ( -4.152 0.000 0.749) 4.219 8.497 ( -1.310 0.000 -0.140) 1.318 8.503 ( -0.609 0.000 0.200) 0.641 8.589 ( -1.755 0.000 0.981) 2.010 8.612 ( -2.730 0.000 -0.772) 2.837 12.698 ( -0.187 0.000 0.079) 0.203 12.698 ( -0.234 0.000 -0.078) 0.247 ======================= Grid point 44 (20/38) ======================= q-point: ( 0.42 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( -7.036 0.000 -0.127) 7.037 1.495 ( -3.763 0.000 0.385) 3.783 1.565 ( -8.542 0.000 0.652) 8.567 1.602 ( -13.038 0.000 -0.793) 13.062 1.617 ( 2.879 0.000 -0.696) 2.962 1.644 ( 4.174 0.000 0.512) 4.206 1.712 ( 0.275 0.000 -1.155) 1.187 1.749 ( 0.077 0.000 -1.157) 1.160 1.823 ( 3.682 0.000 0.970) 3.808 1.832 ( 3.378 0.000 0.329) 3.394 1.850 ( 0.830 0.000 0.100) 0.836 1.858 ( 2.786 0.000 -1.378) 3.108 1.882 ( -0.919 0.000 -0.495) 1.044 1.916 ( 4.643 0.000 0.958) 4.740 1.936 ( 2.707 0.000 0.566) 2.766 1.945 ( -0.664 0.000 1.749) 1.871 1.970 ( 1.145 0.000 -1.619) 1.983 1.978 ( 3.754 0.000 1.389) 4.003 2.057 ( 0.657 0.000 0.049) 0.659 2.061 ( -1.209 0.000 -0.384) 1.269 2.124 ( -4.654 0.000 -0.880) 4.736 2.129 ( 1.822 0.000 1.594) 2.421 2.166 ( -0.008 0.000 -0.338) 0.338 2.171 ( -1.266 0.000 -0.732) 1.462 2.195 ( 0.095 0.000 0.047) 0.106 2.257 ( -1.158 0.000 2.122) 2.418 2.271 ( -0.536 0.000 -3.653) 3.692 2.359 ( 3.928 0.000 1.641) 4.257 2.462 ( 2.193 0.000 -1.541) 2.680 2.476 ( -3.045 0.000 6.255) 6.957 2.500 ( -2.109 0.000 -0.897) 2.292 2.561 ( -2.291 0.000 -1.591) 2.789 2.643 ( -0.859 0.000 -1.762) 1.961 2.749 ( -3.824 0.000 -4.239) 5.709 2.758 ( 2.236 0.000 0.344) 2.263 2.804 ( -1.219 0.000 1.411) 1.865 2.929 ( 3.720 0.000 0.419) 3.743 2.974 ( -1.120 0.000 -2.418) 2.665 2.993 ( 0.737 0.000 6.151) 6.195 2.999 ( 5.410 0.000 0.588) 5.441 3.061 ( -4.472 0.000 0.912) 4.564 3.140 ( 5.536 0.000 0.635) 5.572 3.163 ( 1.603 0.000 -1.393) 2.124 3.239 ( -6.370 0.000 -3.377) 7.210 3.350 ( 4.965 0.000 1.680) 5.241 3.401 ( 1.959 0.000 -0.236) 1.974 3.564 ( -13.804 0.000 -5.361) 14.808 3.582 ( -13.010 0.000 0.332) 13.015 3.716 ( -0.873 0.000 1.164) 1.455 3.731 ( -11.153 0.000 5.943) 12.638 3.825 ( 0.536 0.000 -0.421) 0.682 3.827 ( -6.730 0.000 -1.376) 6.870 4.017 ( -2.664 0.000 -1.358) 2.990 4.044 ( 4.025 0.000 -1.720) 4.378 4.111 ( 0.351 0.000 -1.107) 1.162 4.128 ( -2.683 0.000 2.566) 3.713 4.252 ( 3.760 0.000 3.830) 5.367 4.277 ( 7.593 0.000 -2.624) 8.034 4.400 ( 5.225 0.000 -1.527) 5.443 4.528 ( 0.985 0.000 -3.915) 4.037 4.618 ( 3.496 0.000 5.787) 6.761 4.682 ( 2.028 0.000 2.745) 3.413 4.752 ( 9.068 0.000 -2.509) 9.409 4.818 ( 8.239 0.000 -3.399) 8.913 4.899 ( 9.274 0.000 -0.880) 9.316 4.927 ( 5.670 0.000 -2.171) 6.072 5.045 ( 6.731 0.000 6.954) 9.677 5.152 ( 7.552 0.000 -1.356) 7.672 5.254 ( 1.386 0.000 3.785) 4.031 5.272 ( 0.176 0.000 0.575) 0.602 5.391 ( 0.126 0.000 1.860) 1.864 5.423 ( 0.566 0.000 -2.940) 2.994 5.487 ( 0.921 0.000 2.774) 2.923 5.518 ( -0.293 0.000 -4.295) 4.305 5.554 ( -1.934 0.000 -3.323) 3.845 5.569 ( -2.049 0.000 2.606) 3.315 5.684 ( -2.439 0.000 -1.382) 2.803 5.686 ( 5.221 0.000 0.751) 5.274 5.780 ( -1.922 0.000 -2.189) 2.913 5.809 ( -3.417 0.000 -0.086) 3.418 5.860 ( -5.037 0.000 -0.064) 5.038 5.896 ( -2.062 0.000 1.936) 2.829 5.997 ( -0.981 0.000 -0.059) 0.983 6.071 ( 0.607 0.000 -5.767) 5.799 6.153 ( -8.715 0.000 1.067) 8.780 6.180 ( -11.817 0.000 1.555) 11.919 6.321 ( -0.482 0.000 3.840) 3.870 6.339 ( -8.507 0.000 1.154) 8.585 6.443 ( -11.391 0.000 1.968) 11.559 6.512 ( -7.510 0.000 -0.205) 7.513 6.580 ( -2.810 0.000 -1.339) 3.112 6.580 ( -6.795 0.000 3.444) 7.618 6.629 ( -10.318 0.000 -2.644) 10.651 6.709 ( -8.171 0.000 -2.350) 8.502 6.900 ( 0.129 0.000 -6.064) 6.066 6.932 ( -1.098 0.000 3.518) 3.686 7.010 ( -5.965 0.000 2.798) 6.588 7.110 ( -1.665 0.000 4.985) 5.255 7.155 ( -6.341 0.000 -6.217) 8.880 7.234 ( -1.845 0.000 -3.685) 4.121 7.264 ( 0.063 0.000 -2.252) 2.252 7.280 ( -2.159 0.000 -1.276) 2.508 7.387 ( 4.221 0.000 3.300) 5.358 7.480 ( 1.839 0.000 2.632) 3.210 7.501 ( 4.300 0.000 3.342) 5.446 7.603 ( 0.528 0.000 -0.091) 0.536 7.712 ( 2.015 0.000 0.953) 2.229 7.766 ( -0.934 0.000 0.993) 1.363 7.816 ( 2.311 0.000 -3.547) 4.234 7.842 ( -1.168 0.000 -1.290) 1.740 8.140 ( -1.525 0.000 0.014) 1.525 8.187 ( -0.517 0.000 -0.595) 0.788 8.235 ( 0.741 0.000 0.792) 1.084 8.249 ( 0.854 0.000 0.469) 0.974 8.487 ( 0.277 0.000 -0.088) 0.290 8.518 ( 1.669 0.000 0.339) 1.703 8.565 ( -1.973 0.000 -1.246) 2.334 8.565 ( -0.901 0.000 1.247) 1.538 12.695 ( -0.116 0.000 -0.034) 0.121 12.695 ( -0.110 0.000 0.025) 0.113 ======================= Grid point 45 (21/38) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 2.765 0.000 4.575) 5.345 1.408 ( -0.865 0.000 -0.675) 1.097 1.441 ( 0.190 0.000 -3.069) 3.075 1.441 ( 0.473 0.000 -2.679) 2.720 1.657 ( -0.636 0.000 -0.063) 0.640 1.663 ( 1.054 0.000 -0.719) 1.276 1.733 ( -1.501 0.000 0.313) 1.533 1.755 ( 1.413 0.000 -1.463) 2.034 1.824 ( -1.148 0.000 2.504) 2.754 1.859 ( 0.661 0.000 -0.602) 0.894 1.863 ( 0.101 0.000 -0.151) 0.182 1.870 ( -0.715 0.000 -1.593) 1.746 1.894 ( -0.347 0.000 -0.617) 0.708 1.918 ( -0.396 0.000 -1.793) 1.836 1.962 ( -0.993 0.000 1.341) 1.669 1.996 ( 0.904 0.000 -1.415) 1.679 2.012 ( 2.701 0.000 0.825) 2.824 2.019 ( -0.427 0.000 1.003) 1.090 2.038 ( 1.459 0.000 3.385) 3.686 2.048 ( 0.588 0.000 2.030) 2.113 2.062 ( -0.542 0.000 0.416) 0.683 2.097 ( -3.669 0.000 -0.896) 3.777 2.132 ( -0.664 0.000 -0.168) 0.685 2.145 ( -1.613 0.000 -1.570) 2.251 2.237 ( -1.944 0.000 -0.041) 1.944 2.293 ( 2.270 0.000 -3.374) 4.066 2.321 ( -1.943 0.000 2.414) 3.099 2.331 ( 3.554 0.000 1.618) 3.905 2.458 ( -0.946 0.000 -0.773) 1.221 2.509 ( 2.154 0.000 -4.276) 4.788 2.515 ( 1.402 0.000 3.390) 3.669 2.552 ( 0.728 0.000 0.207) 0.757 2.643 ( 1.208 0.000 3.308) 3.521 2.706 ( -1.145 0.000 -3.032) 3.241 2.788 ( 0.042 0.000 -0.708) 0.710 2.794 ( -2.596 0.000 -1.594) 3.046 2.882 ( -5.049 0.000 1.511) 5.270 2.925 ( 4.606 0.000 -1.725) 4.918 3.006 ( 1.701 0.000 2.970) 3.422 3.052 ( 1.976 0.000 4.051) 4.507 3.071 ( -4.970 0.000 -3.332) 5.984 3.124 ( 1.346 0.000 -1.260) 1.844 3.203 ( -0.115 0.000 -0.251) 0.277 3.220 ( 2.257 0.000 -2.839) 3.627 3.347 ( -3.157 0.000 0.768) 3.249 3.375 ( -0.364 0.000 -2.356) 2.384 3.436 ( -0.253 0.000 1.363) 1.386 3.454 ( -0.191 0.000 0.364) 0.411 3.593 ( 0.512 0.000 2.835) 2.881 3.646 ( -0.052 0.000 -1.843) 1.844 3.817 ( 0.844 0.000 3.229) 3.338 3.880 ( 1.150 0.000 -2.538) 2.786 4.035 ( -3.660 0.000 1.498) 3.955 4.043 ( 1.155 0.000 0.210) 1.174 4.114 ( -0.017 0.000 0.033) 0.037 4.127 ( 0.986 0.000 -0.636) 1.173 4.290 ( -0.741 0.000 3.670) 3.744 4.383 ( 2.470 0.000 -4.478) 5.114 4.473 ( 0.715 0.000 0.043) 0.717 4.501 ( -4.458 0.000 -2.313) 5.022 4.660 ( 0.359 0.000 4.133) 4.149 4.688 ( -0.561 0.000 0.704) 0.900 4.915 ( 4.222 0.000 -1.481) 4.474 4.917 ( 0.539 0.000 -3.250) 3.294 4.989 ( -0.736 0.000 -1.043) 1.276 4.994 ( -1.153 0.000 -2.297) 2.570 5.152 ( 2.878 0.000 4.284) 5.161 5.184 ( -0.417 0.000 0.760) 0.867 5.301 ( -0.603 0.000 4.594) 4.633 5.354 ( -3.251 0.000 4.089) 5.224 5.402 ( 5.403 0.000 -3.856) 6.638 5.447 ( 0.300 0.000 -3.233) 3.247 5.485 ( -1.055 0.000 0.895) 1.383 5.490 ( -0.938 0.000 -1.535) 1.799 5.543 ( -3.170 0.000 0.735) 3.254 5.552 ( 1.337 0.000 -1.074) 1.715 5.696 ( 5.920 0.000 1.776) 6.181 5.709 ( -8.083 0.000 -0.071) 8.084 5.753 ( 1.399 0.000 1.210) 1.850 5.785 ( 0.227 0.000 -1.627) 1.643 5.816 ( 5.640 0.000 1.108) 5.747 5.821 ( -5.348 0.000 -0.063) 5.349 5.980 ( -1.792 0.000 1.787) 2.531 6.014 ( -1.169 0.000 1.410) 1.832 6.061 ( 2.277 0.000 1.181) 2.565 6.077 ( -1.958 0.000 -4.860) 5.239 6.196 ( -1.183 0.000 2.454) 2.724 6.255 ( -1.072 0.000 -2.816) 3.013 6.375 ( 2.409 0.000 3.948) 4.625 6.405 ( 3.142 0.000 7.436) 8.072 6.482 ( -2.151 0.000 0.733) 2.272 6.518 ( -2.743 0.000 -4.107) 4.939 6.537 ( 3.212 0.000 -2.503) 4.072 6.655 ( 1.510 0.000 -6.908) 7.071 6.889 ( -5.444 0.000 2.798) 6.121 6.942 ( 2.771 0.000 2.743) 3.899 6.966 ( 3.385 0.000 -2.510) 4.214 7.068 ( -0.915 0.000 -5.793) 5.865 7.115 ( -0.158 0.000 1.946) 1.952 7.206 ( -0.280 0.000 -3.780) 3.791 7.240 ( -1.498 0.000 0.673) 1.642 7.268 ( 0.328 0.000 -1.785) 1.815 7.478 ( 3.318 0.000 4.855) 5.880 7.503 ( -0.179 0.000 3.239) 3.244 7.572 ( 1.812 0.000 2.865) 3.390 7.589 ( -2.058 0.000 -1.865) 2.777 7.723 ( -0.987 0.000 2.910) 3.073 7.768 ( 1.252 0.000 1.315) 1.815 7.805 ( -1.767 0.000 -2.380) 2.965 7.829 ( -0.855 0.000 -4.739) 4.815 8.144 ( 1.362 0.000 0.545) 1.467 8.175 ( -0.588 0.000 -2.360) 2.432 8.247 ( 0.022 0.000 1.499) 1.499 8.258 ( -0.252 0.000 0.545) 0.601 8.505 ( 1.306 0.000 0.559) 1.421 8.522 ( -1.800 0.000 -0.919) 2.021 8.546 ( -1.267 0.000 0.907) 1.558 8.558 ( 1.617 0.000 -0.202) 1.629 12.694 ( -0.022 0.000 -0.004) 0.022 12.694 ( 0.018 0.000 -0.007) 0.020 ======================= Grid point 46 (22/38) ======================= q-point: (-0.42 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 3.516 0.000 -1.746) 3.925 1.510 ( 6.174 0.000 -0.396) 6.187 1.580 ( 8.987 0.000 1.413) 9.097 1.596 ( 6.683 0.000 -1.630) 6.879 1.623 ( -0.095 0.000 -1.017) 1.021 1.648 ( -1.654 0.000 0.054) 1.655 1.719 ( 1.375 0.000 -1.867) 2.318 1.730 ( -3.025 0.000 0.091) 3.027 1.819 ( -4.015 0.000 0.945) 4.124 1.819 ( -0.505 0.000 1.914) 1.979 1.845 ( -4.739 0.000 -0.744) 4.797 1.863 ( -0.595 0.000 -0.682) 0.905 1.883 ( 1.075 0.000 -0.334) 1.125 1.925 ( -0.233 0.000 0.021) 0.234 1.944 ( 0.401 0.000 0.724) 0.827 1.961 ( -4.343 0.000 -0.211) 4.348 1.980 ( -1.501 0.000 -1.014) 1.812 1.992 ( -3.758 0.000 -0.822) 3.847 2.035 ( -1.860 0.000 0.576) 1.947 2.070 ( -0.272 0.000 -0.163) 0.318 2.086 ( 1.921 0.000 2.105) 2.850 2.104 ( 3.248 0.000 3.684) 4.911 2.125 ( 1.768 0.000 1.185) 2.128 2.163 ( 2.455 0.000 -0.194) 2.462 2.228 ( -2.902 0.000 -1.481) 3.258 2.240 ( 4.147 0.000 -2.203) 4.696 2.327 ( -0.244 0.000 -1.988) 2.003 2.365 ( -1.549 0.000 0.828) 1.756 2.430 ( -1.803 0.000 2.802) 3.332 2.493 ( -2.626 0.000 -0.706) 2.719 2.559 ( 0.619 0.000 -1.584) 1.700 2.580 ( 2.360 0.000 -1.956) 3.065 2.645 ( 1.580 0.000 5.359) 5.587 2.666 ( 0.333 0.000 -5.105) 5.116 2.802 ( -1.855 0.000 -3.738) 4.173 2.812 ( 4.231 0.000 -0.044) 4.231 2.869 ( 3.489 0.000 6.542) 7.414 2.942 ( -4.736 0.000 -1.062) 4.854 2.996 ( -3.493 0.000 1.464) 3.787 3.026 ( -0.371 0.000 1.795) 1.833 3.131 ( -0.486 0.000 -3.952) 3.982 3.141 ( -4.476 0.000 0.370) 4.492 3.148 ( 6.091 0.000 4.975) 7.864 3.181 ( -3.999 0.000 -2.941) 4.964 3.381 ( -3.404 0.000 -1.121) 3.584 3.388 ( -0.819 0.000 0.968) 1.268 3.516 ( 13.768 0.000 -1.110) 13.813 3.574 ( 13.822 0.000 0.526) 13.832 3.715 ( 9.043 0.000 1.340) 9.142 3.795 ( 3.600 0.000 2.816) 4.570 3.820 ( 10.444 0.000 -2.313) 10.697 3.856 ( -2.572 0.000 -3.349) 4.223 3.974 ( 1.422 0.000 2.092) 2.530 4.010 ( -3.527 0.000 0.461) 3.557 4.098 ( -1.042 0.000 0.038) 1.042 4.159 ( 2.492 0.000 0.041) 2.493 4.228 ( -4.931 0.000 1.658) 5.202 4.356 ( -8.428 0.000 0.528) 8.445 4.372 ( -2.599 0.000 -6.075) 6.608 4.426 ( -4.358 0.000 4.242) 6.082 4.642 ( -2.758 0.000 3.587) 4.524 4.666 ( -1.839 0.000 1.347) 2.280 4.854 ( -5.448 0.000 -8.197) 9.842 4.858 ( -10.303 0.000 -0.067) 10.303 4.890 ( -5.868 0.000 -3.680) 6.927 4.897 ( -6.818 0.000 -0.466) 6.834 5.066 ( -9.266 0.000 5.712) 10.885 5.141 ( -5.396 0.000 -0.993) 5.487 5.292 ( -0.277 0.000 0.308) 0.414 5.328 ( -2.608 0.000 -2.917) 3.913 5.353 ( 2.739 0.000 2.668) 3.824 5.394 ( -4.297 0.000 0.959) 4.402 5.442 ( -1.698 0.000 5.580) 5.833 5.484 ( -2.697 0.000 1.646) 3.160 5.553 ( 1.989 0.000 -3.977) 4.446 5.610 ( 4.689 0.000 -1.645) 4.969 5.633 ( -0.017 0.000 1.160) 1.160 5.684 ( -4.031 0.000 -0.262) 4.039 5.793 ( 0.555 0.000 -2.275) 2.341 5.811 ( 3.986 0.000 -0.349) 4.002 5.842 ( 4.522 0.000 1.607) 4.799 5.903 ( 2.671 0.000 1.588) 3.107 6.006 ( 4.948 0.000 -0.361) 4.961 6.045 ( 1.399 0.000 -3.399) 3.676 6.147 ( 10.480 0.000 0.238) 10.482 6.185 ( 8.295 0.000 2.065) 8.548 6.342 ( 8.003 0.000 1.545) 8.151 6.372 ( 8.956 0.000 -0.619) 8.978 6.471 ( 2.238 0.000 -2.182) 3.126 6.478 ( 5.843 0.000 4.071) 7.121 6.526 ( 5.385 0.000 1.555) 5.605 6.573 ( 9.374 0.000 0.644) 9.396 6.700 ( 2.965 0.000 -4.153) 5.103 6.714 ( 11.452 0.000 -0.987) 11.494 6.830 ( 0.650 0.000 -0.280) 0.708 7.016 ( 5.134 0.000 5.674) 7.652 7.052 ( 6.000 0.000 -1.991) 6.321 7.062 ( 0.742 0.000 -8.251) 8.284 7.138 ( 3.200 0.000 4.700) 5.686 7.225 ( 0.068 0.000 0.665) 0.668 7.228 ( 2.919 0.000 -3.735) 4.741 7.266 ( -0.634 0.000 -0.556) 0.844 7.460 ( -4.596 0.000 -0.035) 4.597 7.498 ( -1.531 0.000 1.978) 2.501 7.533 ( -2.518 0.000 -2.629) 3.640 7.594 ( 0.660 0.000 1.478) 1.619 7.704 ( -0.891 0.000 5.600) 5.670 7.754 ( -2.922 0.000 -3.319) 4.422 7.804 ( 1.987 0.000 1.922) 2.765 7.806 ( -0.701 0.000 -2.395) 2.495 8.163 ( -0.339 0.000 -1.970) 1.999 8.181 ( 2.264 0.000 0.172) 2.271 8.238 ( -0.854 0.000 1.356) 1.603 8.239 ( -1.168 0.000 0.472) 1.260 8.492 ( -0.819 0.000 -0.513) 0.967 8.513 ( -1.179 0.000 0.864) 1.462 8.543 ( 1.842 0.000 0.543) 1.920 8.584 ( 1.123 0.000 -0.478) 1.220 12.694 ( 0.080 0.000 0.007) 0.080 12.695 ( 0.145 0.000 -0.008) 0.145 ======================= Grid point 47 (23/38) ======================= q-point: (-0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( -10.183 0.000 1.047) 10.237 1.462 ( -6.551 0.000 -0.195) 6.554 1.493 ( -7.626 0.000 -0.650) 7.654 1.517 ( -6.059 0.000 -1.929) 6.359 1.626 ( -7.355 0.000 3.332) 8.074 1.681 ( -5.279 0.000 1.488) 5.485 1.695 ( -3.103 0.000 -0.712) 3.184 1.700 ( -5.564 0.000 -0.219) 5.568 1.745 ( -4.789 0.000 0.019) 4.789 1.762 ( -4.439 0.000 0.426) 4.459 1.794 ( -4.343 0.000 1.423) 4.570 1.800 ( -4.108 0.000 -0.509) 4.140 1.835 ( -4.758 0.000 -1.397) 4.959 1.860 ( -2.873 0.000 -1.986) 3.493 1.886 ( -2.264 0.000 -0.306) 2.285 1.927 ( -0.283 0.000 0.542) 0.611 1.956 ( -0.614 0.000 2.159) 2.244 1.964 ( -2.619 0.000 -3.521) 4.388 1.997 ( -1.933 0.000 1.209) 2.280 2.069 ( -3.197 0.000 -5.544) 6.400 2.087 ( -0.283 0.000 -0.604) 0.667 2.121 ( -0.552 0.000 0.606) 0.819 2.190 ( 1.356 0.000 3.139) 3.420 2.212 ( 1.332 0.000 2.286) 2.646 2.232 ( 1.348 0.000 -0.964) 1.658 2.281 ( -1.175 0.000 -3.561) 3.750 2.349 ( -1.099 0.000 4.421) 4.556 2.370 ( 5.373 0.000 -3.479) 6.401 2.453 ( 4.839 0.000 -1.962) 5.222 2.469 ( -2.567 0.000 -0.140) 2.571 2.547 ( 2.041 0.000 3.106) 3.717 2.641 ( 3.388 0.000 2.613) 4.279 2.676 ( -0.799 0.000 -2.529) 2.652 2.732 ( 1.506 0.000 2.919) 3.284 2.781 ( 0.623 0.000 -1.893) 1.993 2.818 ( -2.584 0.000 0.834) 2.715 2.836 ( -4.884 0.000 0.957) 4.977 2.893 ( -4.325 0.000 -1.316) 4.521 2.911 ( -4.663 0.000 0.329) 4.675 2.938 ( -4.268 0.000 0.339) 4.282 3.022 ( -4.706 0.000 -1.388) 4.906 3.108 ( 0.137 0.000 2.391) 2.395 3.211 ( 3.252 0.000 0.313) 3.267 3.244 ( -1.910 0.000 2.248) 2.950 3.317 ( 3.325 0.000 1.659) 3.716 3.369 ( -0.049 0.000 -1.608) 1.609 3.621 ( -6.093 0.000 1.201) 6.210 3.640 ( -4.275 0.000 0.174) 4.278 3.720 ( -6.547 0.000 -4.996) 8.235 3.794 ( -10.574 0.000 4.737) 11.587 3.927 ( 10.644 0.000 -1.539) 10.755 3.965 ( 4.125 0.000 0.672) 4.180 4.075 ( -3.485 0.000 -1.097) 3.654 4.153 ( 1.970 0.000 0.258) 1.987 4.177 ( 2.562 0.000 -0.826) 2.692 4.225 ( 4.775 0.000 -4.128) 6.312 4.332 ( 17.160 0.000 5.672) 18.073 4.354 ( 8.706 0.000 0.430) 8.716 4.374 ( 15.845 0.000 -3.803) 16.295 4.443 ( 22.537 0.000 3.008) 22.737 4.586 ( -0.647 0.000 2.072) 2.171 4.621 ( -2.223 0.000 1.888) 2.916 4.648 ( -7.560 0.000 -0.366) 7.569 4.722 ( -4.501 0.000 -2.956) 5.385 4.767 ( -4.092 0.000 -2.508) 4.799 4.803 ( -1.792 0.000 -2.742) 3.276 4.957 ( -2.306 0.000 3.726) 4.382 5.012 ( -5.484 0.000 -3.882) 6.719 5.262 ( -2.393 0.000 3.342) 4.111 5.307 ( -1.969 0.000 0.732) 2.101 5.371 ( 2.505 0.000 -1.629) 2.988 5.388 ( -0.596 0.000 -0.275) 0.657 5.430 ( -2.567 0.000 1.846) 3.162 5.443 ( 1.936 0.000 5.797) 6.112 5.565 ( 0.533 0.000 -1.692) 1.774 5.617 ( -1.537 0.000 -0.434) 1.597 5.644 ( 0.641 0.000 -0.547) 0.842 5.732 ( 4.550 0.000 -1.703) 4.859 5.805 ( 0.702 0.000 -2.368) 2.470 5.900 ( 3.844 0.000 -0.114) 3.846 5.923 ( -0.900 0.000 -0.439) 1.001 5.938 ( 5.671 0.000 0.139) 5.672 6.081 ( 1.749 0.000 -2.301) 2.890 6.149 ( 8.092 0.000 -3.322) 8.747 6.302 ( 0.903 0.000 4.816) 4.900 6.362 ( 10.011 0.000 -3.750) 10.690 6.411 ( -0.019 0.000 4.772) 4.772 6.416 ( 0.124 0.000 -3.027) 3.030 6.608 ( 6.675 0.000 0.856) 6.730 6.610 ( 3.376 0.000 0.519) 3.416 6.653 ( -3.146 0.000 -1.185) 3.362 6.670 ( 8.654 0.000 -0.483) 8.667 6.739 ( 2.182 0.000 2.519) 3.333 6.876 ( 4.443 0.000 1.767) 4.782 6.958 ( 6.647 0.000 -0.890) 6.706 7.091 ( 6.269 0.000 -0.574) 6.295 7.163 ( 7.785 0.000 3.534) 8.549 7.211 ( -1.370 0.000 -2.709) 3.036 7.231 ( 2.234 0.000 0.683) 2.336 7.248 ( 4.784 0.000 -0.606) 4.823 7.294 ( 3.366 0.000 -1.745) 3.792 7.302 ( 10.386 0.000 -0.511) 10.399 7.364 ( 1.336 0.000 0.371) 1.386 7.484 ( 2.052 0.000 -0.824) 2.211 7.542 ( 4.930 0.000 -1.290) 5.096 7.605 ( 0.563 0.000 -0.426) 0.706 7.696 ( -2.108 0.000 -2.518) 3.284 7.712 ( 1.624 0.000 3.971) 4.290 7.798 ( 0.090 0.000 -1.524) 1.526 7.845 ( 1.861 0.000 1.960) 2.703 8.151 ( -0.498 0.000 0.791) 0.935 8.224 ( 0.804 0.000 -0.319) 0.865 8.240 ( 2.394 0.000 0.031) 2.394 8.255 ( 3.175 0.000 0.524) 3.218 8.496 ( 1.259 0.000 -0.016) 1.259 8.505 ( 0.703 0.000 0.071) 0.707 8.592 ( 2.922 0.000 1.001) 3.089 8.610 ( 1.700 0.000 -0.873) 1.911 12.697 ( 0.179 0.000 0.050) 0.186 12.699 ( 0.248 0.000 -0.045) 0.252 ======================= Grid point 48 (24/38) ======================= q-point: (-0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( -16.518 0.000 1.741) 16.609 1.245 ( -14.943 0.000 -1.747) 15.045 1.270 ( -15.115 0.000 -1.928) 15.238 1.330 ( -11.087 0.000 -6.643) 12.925 1.485 ( -6.944 0.000 8.316) 10.834 1.518 ( -11.048 0.000 -2.314) 11.288 1.534 ( -9.863 0.000 -0.655) 9.885 1.557 ( -8.642 0.000 1.473) 8.767 1.573 ( -8.324 0.000 1.646) 8.485 1.650 ( -5.555 0.000 0.182) 5.558 1.660 ( -8.892 0.000 -1.141) 8.964 1.714 ( -6.360 0.000 -1.178) 6.468 1.747 ( -3.749 0.000 5.590) 6.731 1.768 ( -6.180 0.000 -3.855) 7.284 1.836 ( -4.662 0.000 1.214) 4.818 1.876 ( -4.533 0.000 -1.091) 4.662 1.883 ( -4.817 0.000 -2.339) 5.355 1.906 ( -5.120 0.000 1.753) 5.411 1.949 ( -2.364 0.000 0.729) 2.474 1.995 ( -0.535 0.000 -0.183) 0.565 2.053 ( -4.924 0.000 0.444) 4.944 2.101 ( -1.643 0.000 -0.781) 1.819 2.156 ( -2.232 0.000 -1.334) 2.600 2.202 ( -3.185 0.000 1.652) 3.588 2.233 ( -4.808 0.000 1.429) 5.016 2.247 ( -13.649 0.000 0.045) 13.649 2.297 ( -1.064 0.000 -4.272) 4.403 2.333 ( 1.762 0.000 5.466) 5.743 2.433 ( -0.563 0.000 -2.035) 2.112 2.438 ( -5.443 0.000 0.093) 5.444 2.517 ( -11.894 0.000 2.211) 12.097 2.595 ( -3.846 0.000 -3.946) 5.510 2.623 ( -9.956 0.000 -1.416) 10.056 2.707 ( -5.998 0.000 1.858) 6.280 2.749 ( -4.446 0.000 -1.685) 4.755 2.791 ( -2.360 0.000 0.456) 2.404 2.802 ( 0.123 0.000 -2.312) 2.316 2.815 ( 5.203 0.000 3.616) 6.336 2.868 ( -1.840 0.000 0.943) 2.068 2.902 ( 4.312 0.000 -2.565) 5.017 3.041 ( -4.602 0.000 -2.593) 5.282 3.061 ( 4.737 0.000 3.889) 6.129 3.159 ( -5.468 0.000 -0.614) 5.502 3.223 ( -4.032 0.000 1.999) 4.500 3.364 ( 0.431 0.000 -5.260) 5.278 3.422 ( 4.578 0.000 5.776) 7.370 3.528 ( -5.880 0.000 -1.770) 6.140 3.555 ( -7.968 0.000 2.299) 8.293 3.621 ( 0.769 0.000 0.630) 0.994 3.657 ( 4.547 0.000 0.068) 4.547 3.963 ( -3.449 0.000 2.579) 4.307 3.991 ( 1.817 0.000 -1.437) 2.317 4.060 ( 1.433 0.000 -0.194) 1.446 4.068 ( -3.061 0.000 -1.550) 3.431 4.210 ( 0.235 0.000 1.098) 1.123 4.237 ( -0.523 0.000 -0.792) 0.950 4.527 ( 6.069 0.000 0.358) 6.080 4.544 ( 3.179 0.000 0.476) 3.214 4.562 ( -0.913 0.000 3.641) 3.754 4.630 ( 1.162 0.000 -2.725) 2.962 4.657 ( 1.963 0.000 -1.806) 2.667 4.735 ( 1.086 0.000 0.569) 1.226 4.784 ( 9.548 0.000 -3.109) 10.042 4.848 ( 12.692 0.000 -2.206) 12.882 4.929 ( 21.463 0.000 0.954) 21.484 4.946 ( 7.384 0.000 -0.732) 7.420 4.988 ( 8.248 0.000 5.368) 9.841 5.060 ( 13.254 0.000 -4.546) 14.012 5.199 ( -3.727 0.000 1.932) 4.198 5.323 ( 5.593 0.000 0.881) 5.662 5.350 ( -2.258 0.000 -0.174) 2.265 5.390 ( -2.808 0.000 -2.708) 3.901 5.400 ( 4.438 0.000 1.305) 4.626 5.537 ( 5.606 0.000 1.658) 5.846 5.618 ( 5.270 0.000 3.664) 6.418 5.626 ( 4.393 0.000 0.758) 4.458 5.655 ( 0.404 0.000 -2.710) 2.740 5.737 ( -2.601 0.000 -1.946) 3.248 5.833 ( -5.752 0.000 -1.039) 5.845 5.836 ( 2.395 0.000 0.488) 2.445 5.943 ( -1.688 0.000 -2.035) 2.644 6.042 ( 3.028 0.000 -0.052) 3.029 6.128 ( 4.530 0.000 -3.916) 5.988 6.267 ( 1.380 0.000 -1.389) 1.958 6.290 ( -2.428 0.000 3.783) 4.495 6.348 ( -4.861 0.000 5.276) 7.174 6.352 ( -5.294 0.000 4.476) 6.933 6.515 ( -3.578 0.000 0.195) 3.583 6.523 ( 3.268 0.000 -5.472) 6.374 6.615 ( 0.698 0.000 -4.786) 4.836 6.748 ( 7.684 0.000 -5.690) 9.561 6.783 ( 1.048 0.000 -1.108) 1.525 6.815 ( 3.408 0.000 9.613) 10.199 6.935 ( 1.576 0.000 -0.603) 1.688 7.001 ( 2.221 0.000 -5.428) 5.865 7.180 ( 4.947 0.000 0.976) 5.042 7.256 ( 2.794 0.000 1.191) 3.037 7.280 ( 2.363 0.000 -1.092) 2.603 7.297 ( 3.324 0.000 -2.205) 3.989 7.312 ( 10.205 0.000 4.786) 11.272 7.416 ( 8.418 0.000 1.512) 8.553 7.531 ( 10.357 0.000 0.605) 10.375 7.545 ( 5.168 0.000 4.294) 6.719 7.573 ( 4.681 0.000 -2.783) 5.445 7.640 ( 4.774 0.000 0.174) 4.777 7.657 ( 6.637 0.000 -1.763) 6.867 7.712 ( 3.875 0.000 1.672) 4.220 7.786 ( 4.881 0.000 -0.489) 4.906 7.815 ( 2.419 0.000 -3.549) 4.295 7.901 ( 4.545 0.000 1.556) 4.804 8.171 ( 2.468 0.000 1.094) 2.700 8.246 ( 1.338 0.000 -0.098) 1.342 8.300 ( 3.460 0.000 -2.488) 4.262 8.343 ( 4.670 0.000 2.331) 5.219 8.537 ( 2.636 0.000 0.003) 2.636 8.542 ( 2.685 0.000 0.145) 2.689 8.657 ( 3.153 0.000 -1.063) 3.327 8.663 ( 3.975 0.000 1.123) 4.131 12.702 ( 0.265 0.000 0.107) 0.286 12.705 ( 0.336 0.000 -0.106) 0.352 ======================= Grid point 49 (25/38) ======================= q-point: (-0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( -15.717 0.000 2.869) 15.977 0.872 ( -22.780 0.000 -3.885) 23.109 0.936 ( -13.075 0.000 -6.970) 14.817 1.104 ( -10.147 0.000 -12.924) 16.432 1.298 ( -9.353 0.000 -2.483) 9.677 1.325 ( -8.090 0.000 2.989) 8.624 1.348 ( -10.617 0.000 -1.097) 10.673 1.392 ( -4.919 0.000 2.786) 5.654 1.437 ( -7.445 0.000 4.542) 8.721 1.484 ( -10.280 0.000 -1.960) 10.465 1.502 ( -5.153 0.000 5.515) 7.548 1.597 ( -5.633 0.000 2.136) 6.024 1.623 ( -7.065 0.000 -2.198) 7.399 1.660 ( -7.155 0.000 8.208) 10.888 1.687 ( -8.873 0.000 5.515) 10.447 1.785 ( -5.009 0.000 -0.155) 5.012 1.792 ( -3.245 0.000 -0.981) 3.390 1.805 ( -11.338 0.000 4.538) 12.212 1.867 ( -6.699 0.000 2.595) 7.184 1.879 ( -4.406 0.000 -2.270) 4.957 1.982 ( -2.767 0.000 -0.424) 2.800 2.000 ( -5.043 0.000 -2.360) 5.568 2.001 ( -7.004 0.000 2.139) 7.323 2.088 ( -5.194 0.000 -0.970) 5.284 2.132 ( -4.126 0.000 0.290) 4.137 2.162 ( -13.144 0.000 -0.332) 13.148 2.200 ( -4.271 0.000 2.729) 5.069 2.235 ( -8.182 0.000 -4.342) 9.263 2.264 ( -9.513 0.000 -5.867) 11.177 2.313 ( -9.071 0.000 -2.710) 9.467 2.387 ( -10.084 0.000 -2.171) 10.316 2.405 ( -1.687 0.000 -3.584) 3.961 2.504 ( -0.219 0.000 0.064) 0.228 2.585 ( -5.541 0.000 1.065) 5.643 2.668 ( -4.399 0.000 1.275) 4.580 2.707 ( -5.493 0.000 0.470) 5.513 2.709 ( -7.814 0.000 -2.534) 8.214 2.865 ( -0.963 0.000 4.123) 4.234 2.893 ( -3.066 0.000 -1.303) 3.331 2.939 ( 3.083 0.000 1.548) 3.450 2.975 ( -4.242 0.000 2.974) 5.181 3.059 ( -5.867 0.000 -2.044) 6.213 3.143 ( 4.800 0.000 -1.616) 5.065 3.148 ( -0.415 0.000 2.442) 2.477 3.382 ( 2.172 0.000 -2.343) 3.195 3.402 ( -1.017 0.000 1.095) 1.494 3.492 ( 1.715 0.000 0.132) 1.720 3.552 ( 3.837 0.000 0.017) 3.837 3.687 ( 3.118 0.000 0.905) 3.247 3.766 ( 4.311 0.000 -1.977) 4.743 3.911 ( -1.442 0.000 3.276) 3.580 4.031 ( -0.786 0.000 -0.976) 1.253 4.050 ( 3.688 0.000 -1.997) 4.194 4.076 ( -0.112 0.000 0.299) 0.319 4.223 ( 0.677 0.000 1.288) 1.455 4.240 ( 0.579 0.000 -1.259) 1.385 4.512 ( -2.646 0.000 0.734) 2.746 4.574 ( -0.172 0.000 -0.576) 0.601 4.617 ( -6.713 0.000 0.583) 6.738 4.651 ( -2.682 0.000 -1.384) 3.018 4.724 ( 9.724 0.000 3.089) 10.203 4.795 ( 6.032 0.000 2.653) 6.589 4.918 ( -11.069 0.000 -1.159) 11.130 4.922 ( 3.155 0.000 -4.696) 5.657 4.971 ( -11.514 0.000 3.474) 12.027 5.007 ( 5.370 0.000 -0.966) 5.456 5.106 ( 4.435 0.000 -1.880) 4.817 5.179 ( 2.469 0.000 2.049) 3.208 5.272 ( 2.846 0.000 0.630) 2.915 5.285 ( -6.881 0.000 -4.844) 8.415 5.364 ( 5.380 0.000 0.913) 5.457 5.368 ( -2.517 0.000 2.994) 3.911 5.528 ( -4.524 0.000 -2.116) 4.994 5.565 ( -3.699 0.000 -0.055) 3.699 5.617 ( -0.755 0.000 -4.972) 5.029 5.679 ( 8.959 0.000 0.289) 8.964 5.783 ( -0.296 0.000 -2.267) 2.286 5.788 ( -7.029 0.000 -2.338) 7.408 5.813 ( 10.887 0.000 8.021) 13.523 5.943 ( 9.177 0.000 0.372) 9.185 6.028 ( 12.475 0.000 1.659) 12.585 6.090 ( 8.412 0.000 -2.448) 8.761 6.228 ( 1.310 0.000 -2.237) 2.592 6.257 ( 6.431 0.000 3.840) 7.490 6.260 ( 9.116 0.000 -4.515) 10.173 6.309 ( 3.562 0.000 2.790) 4.524 6.361 ( 4.293 0.000 4.671) 6.344 6.473 ( -2.122 0.000 -5.921) 6.290 6.644 ( 11.086 0.000 1.724) 11.219 6.712 ( -6.725 0.000 -8.246) 10.640 6.735 ( 8.251 0.000 -0.900) 8.300 6.837 ( 0.262 0.000 -1.899) 1.917 6.904 ( 5.289 0.000 1.364) 5.462 7.000 ( 4.945 0.000 0.697) 4.994 7.083 ( 6.324 0.000 -1.861) 6.593 7.295 ( -0.805 0.000 -2.464) 2.592 7.301 ( 1.598 0.000 4.135) 4.433 7.351 ( 3.364 0.000 -0.083) 3.365 7.377 ( 8.579 0.000 -3.169) 9.145 7.475 ( 6.106 0.000 3.904) 7.247 7.539 ( 4.517 0.000 1.467) 4.749 7.593 ( 0.093 0.000 -1.515) 1.517 7.639 ( 5.912 0.000 3.956) 7.114 7.687 ( 4.219 0.000 1.427) 4.454 7.757 ( 1.581 0.000 4.047) 4.345 7.798 ( 4.594 0.000 -0.374) 4.609 7.800 ( 6.411 0.000 1.267) 6.535 7.870 ( 1.249 0.000 -2.973) 3.225 7.877 ( 4.726 0.000 -2.704) 5.445 8.026 ( 6.093 0.000 0.771) 6.142 8.238 ( 3.823 0.000 -0.009) 3.823 8.257 ( -0.469 0.000 1.133) 1.226 8.371 ( 3.485 0.000 -3.879) 5.215 8.426 ( 2.784 0.000 3.476) 4.454 8.591 ( 2.437 0.000 0.151) 2.442 8.599 ( 2.756 0.000 0.303) 2.772 8.732 ( 4.216 0.000 -1.194) 4.381 8.747 ( 3.925 0.000 1.359) 4.153 12.707 ( 0.284 0.000 0.172) 0.332 12.712 ( 0.344 0.000 -0.164) 0.381 ======================= Grid point 50 (26/38) ======================= q-point: (-0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( -11.279 0.000 11.829) 16.344 0.549 ( -12.191 0.000 12.985) 17.811 0.812 ( 3.031 0.000 -17.146) 17.412 0.916 ( -6.688 0.000 -17.590) 18.819 1.090 ( -17.003 0.000 18.720) 25.290 1.184 ( -4.520 0.000 -1.902) 4.904 1.218 ( -3.186 0.000 -0.943) 3.322 1.274 ( -6.897 0.000 2.232) 7.249 1.287 ( -6.562 0.000 -1.156) 6.663 1.331 ( -1.180 0.000 0.334) 1.226 1.420 ( -6.887 0.000 3.010) 7.517 1.472 ( -6.676 0.000 2.186) 7.025 1.476 ( 0.770 0.000 8.781) 8.815 1.519 ( -2.673 0.000 2.150) 3.430 1.582 ( -2.905 0.000 4.172) 5.084 1.661 ( -4.570 0.000 0.340) 4.583 1.693 ( -4.148 0.000 2.809) 5.010 1.721 ( -5.916 0.000 -4.785) 7.609 1.774 ( -6.797 0.000 0.469) 6.813 1.791 ( -2.875 0.000 -0.894) 3.011 1.818 ( -10.450 0.000 -4.715) 11.464 1.858 ( -8.921 0.000 1.624) 9.067 1.869 ( -8.915 0.000 -6.447) 11.002 1.939 ( -2.711 0.000 -2.415) 3.631 1.946 ( -6.417 0.000 -11.560) 13.222 2.041 ( -4.287 0.000 -1.984) 4.724 2.066 ( -5.393 0.000 -2.748) 6.052 2.119 ( -3.954 0.000 -5.326) 6.633 2.161 ( -1.383 0.000 2.659) 2.997 2.162 ( -3.655 0.000 1.382) 3.908 2.273 ( -3.347 0.000 3.360) 4.742 2.367 ( -1.275 0.000 -5.669) 5.810 2.484 ( -4.287 0.000 0.711) 4.346 2.519 ( -0.726 0.000 2.940) 3.028 2.539 ( -7.647 0.000 -1.156) 7.734 2.562 ( -5.627 0.000 0.354) 5.639 2.603 ( -3.942 0.000 0.734) 4.010 2.815 ( -3.409 0.000 -1.421) 3.693 2.835 ( -0.885 0.000 6.383) 6.444 2.863 ( -5.758 0.000 6.312) 8.544 2.977 ( -0.952 0.000 -0.318) 1.003 3.000 ( 2.352 0.000 1.848) 2.991 3.169 ( 1.251 0.000 1.216) 1.744 3.254 ( 5.118 0.000 -4.876) 7.068 3.432 ( 2.323 0.000 1.868) 2.981 3.447 ( 3.502 0.000 4.894) 6.018 3.548 ( 3.349 0.000 -3.841) 5.097 3.595 ( 0.661 0.000 -3.972) 4.027 3.702 ( -1.786 0.000 -0.713) 1.923 3.803 ( -1.147 0.000 -5.229) 5.354 3.913 ( -0.451 0.000 3.041) 3.075 4.008 ( -2.561 0.000 -0.751) 2.669 4.012 ( -6.451 0.000 1.437) 6.609 4.116 ( 2.061 0.000 -1.831) 2.757 4.219 ( -2.469 0.000 -0.162) 2.475 4.226 ( -2.419 0.000 -0.498) 2.470 4.337 ( -10.216 0.000 -0.806) 10.248 4.455 ( -4.387 0.000 -1.705) 4.707 4.512 ( -10.293 0.000 2.613) 10.620 4.557 ( -3.496 0.000 2.461) 4.275 4.628 ( -9.049 0.000 2.734) 9.453 4.672 ( -7.888 0.000 0.521) 7.906 4.838 ( -12.168 0.000 5.663) 13.421 4.848 ( -16.848 0.000 -6.894) 18.204 4.979 ( 4.134 0.000 3.751) 5.582 5.058 ( 3.719 0.000 -6.601) 7.576 5.123 ( -2.401 0.000 -2.120) 3.203 5.194 ( 4.121 0.000 -6.245) 7.482 5.200 ( 3.783 0.000 -0.633) 3.836 5.252 ( -1.022 0.000 -0.026) 1.023 5.358 ( 1.846 0.000 2.104) 2.799 5.442 ( 2.192 0.000 -0.298) 2.212 5.493 ( 0.890 0.000 -2.307) 2.473 5.532 ( 0.126 0.000 -0.986) 0.994 5.669 ( 1.558 0.000 -2.365) 2.832 5.685 ( -2.366 0.000 -4.810) 5.360 5.824 ( 10.266 0.000 -2.004) 10.460 5.826 ( 3.678 0.000 2.062) 4.216 5.969 ( 4.255 0.000 4.394) 6.116 6.082 ( 0.051 0.000 -1.527) 1.528 6.112 ( 12.125 0.000 1.295) 12.194 6.284 ( 4.614 0.000 -6.568) 8.027 6.325 ( 4.599 0.000 2.216) 5.106 6.395 ( 1.869 0.000 -3.957) 4.376 6.458 ( -1.860 0.000 -0.509) 1.928 6.479 ( 12.414 0.000 0.313) 12.418 6.552 ( 8.718 0.000 0.690) 8.745 6.597 ( 13.641 0.000 -0.672) 13.658 6.611 ( 9.018 0.000 -2.370) 9.325 6.741 ( -2.699 0.000 -7.186) 7.676 6.906 ( 6.211 0.000 8.141) 10.240 6.919 ( 8.108 0.000 0.482) 8.122 6.991 ( 4.528 0.000 1.304) 4.712 7.082 ( 1.914 0.000 3.382) 3.885 7.167 ( -1.403 0.000 -1.024) 1.737 7.290 ( -0.054 0.000 -2.124) 2.125 7.304 ( 4.956 0.000 -1.664) 5.228 7.380 ( -0.503 0.000 -2.804) 2.849 7.555 ( -0.407 0.000 -0.328) 0.522 7.555 ( 7.944 0.000 0.252) 7.948 7.591 ( 1.666 0.000 1.994) 2.598 7.681 ( 7.234 0.000 4.575) 8.559 7.688 ( -0.463 0.000 -1.884) 1.940 7.753 ( 2.914 0.000 1.643) 3.345 7.779 ( -4.338 0.000 -1.151) 4.488 7.822 ( -1.688 0.000 3.343) 3.745 7.839 ( -1.275 0.000 -0.292) 1.308 7.854 ( 2.104 0.000 3.643) 4.207 7.932 ( -0.718 0.000 -1.229) 1.423 8.100 ( 0.489 0.000 0.858) 0.988 8.240 ( -0.923 0.000 2.203) 2.388 8.304 ( 1.918 0.000 -0.923) 2.129 8.417 ( 1.389 0.000 -1.939) 2.385 8.444 ( -1.060 0.000 2.739) 2.937 8.628 ( 1.212 0.000 0.928) 1.526 8.648 ( 2.026 0.000 -0.350) 2.056 8.810 ( 1.875 0.000 1.776) 2.583 8.813 ( 3.631 0.000 -1.521) 3.936 12.712 ( 0.169 0.000 0.219) 0.276 12.718 ( 0.189 0.000 -0.203) 0.277 ======================= Grid point 51 (27/38) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( -2.716 13.050 14.099) 19.403 0.679 ( -1.629 11.028 14.890) 18.601 0.880 ( 1.274 -0.348 -4.747) 4.928 0.906 ( -1.324 -4.501 2.866) 5.498 0.947 ( 4.426 -4.776 -2.118) 6.848 1.050 ( 1.967 -0.830 -0.378) 2.169 1.131 ( -0.189 14.018 10.425) 17.470 1.141 ( -1.909 -4.378 -6.965) 8.446 1.168 ( 2.123 -2.648 -5.422) 6.396 1.392 ( -2.376 2.964 4.345) 5.771 1.397 ( -1.996 -3.425 -3.154) 5.065 1.418 ( 4.236 -0.098 1.561) 4.515 1.438 ( 2.943 0.056 1.671) 3.384 1.565 ( 0.566 1.190 -0.875) 1.582 1.572 ( -0.725 1.034 0.918) 1.561 1.597 ( -0.991 1.172 -0.026) 1.535 1.639 ( 0.269 2.827 -1.306) 3.126 1.666 ( 1.306 -1.523 1.675) 2.614 1.711 ( -1.058 1.335 -1.988) 2.618 1.729 ( -0.660 -0.033 -2.719) 2.798 1.738 ( -1.247 1.608 -1.849) 2.749 1.762 ( -0.580 0.450 -1.980) 2.112 1.835 ( -0.606 -1.498 3.067) 3.467 1.850 ( 0.370 1.212 -4.196) 4.383 1.874 ( -0.111 -2.353 -1.011) 2.563 1.915 ( -0.907 -2.904 -3.028) 4.292 1.957 ( -1.217 -2.664 -4.136) 5.068 2.013 ( -0.971 -4.245 -3.594) 5.646 2.052 ( -0.659 -3.552 -1.208) 3.809 2.136 ( 0.369 -5.536 -7.334) 9.196 2.199 ( 1.443 -1.122 5.223) 5.534 2.240 ( -1.310 -3.475 1.459) 3.990 2.320 ( 1.257 -2.299 -2.714) 3.773 2.334 ( 1.818 -2.124 -3.318) 4.339 2.547 ( -2.481 3.006 5.167) 6.472 2.609 ( -1.599 -0.745 3.520) 3.937 2.678 ( 1.907 3.837 0.937) 4.386 2.748 ( 0.356 3.529 2.154) 4.150 2.768 ( -1.836 0.330 -4.132) 4.533 2.812 ( 2.645 -3.648 -0.486) 4.532 2.998 ( 0.285 0.430 7.715) 7.732 3.024 ( -1.051 -1.826 4.430) 4.906 3.206 ( -0.327 1.325 -0.146) 1.372 3.234 ( -0.439 -1.228 -0.912) 1.592 3.524 ( -2.333 3.134 5.658) 6.876 3.567 ( -2.469 -0.049 1.492) 2.886 3.580 ( 0.400 6.371 3.353) 7.210 3.660 ( 0.221 3.376 -3.600) 4.941 3.746 ( 2.004 1.330 -3.520) 4.263 3.778 ( 3.312 2.065 -4.844) 6.221 3.936 ( -2.237 -0.081 0.725) 2.352 3.967 ( 5.063 0.678 -2.230) 5.574 4.019 ( -5.315 5.159 0.798) 7.450 4.052 ( 0.671 2.730 -0.850) 2.937 4.140 ( -9.738 -2.587 3.830) 10.779 4.181 ( 1.017 -2.086 0.303) 2.340 4.259 ( -0.681 0.524 4.236) 4.322 4.273 ( 4.510 -0.390 1.948) 4.929 4.337 ( 5.824 -0.486 -1.753) 6.101 4.388 ( 0.670 -3.475 -3.746) 5.154 4.536 ( 0.067 -0.065 -0.020) 0.096 4.549 ( 0.804 -0.908 -0.887) 1.503 4.695 ( 1.734 -0.081 0.954) 1.980 4.724 ( 0.311 -1.964 -2.246) 3.000 5.053 ( 0.054 1.448 2.448) 2.845 5.078 ( 0.158 -1.006 0.059) 1.020 5.132 ( 1.002 1.263 0.400) 1.661 5.176 ( -1.452 -2.104 -2.716) 3.730 5.328 ( 2.370 4.681 0.240) 5.252 5.356 ( -0.401 6.238 -2.187) 6.623 5.430 ( 1.262 -1.817 3.210) 3.899 5.450 ( -3.556 0.168 -0.018) 3.560 5.481 ( 1.216 1.717 2.628) 3.366 5.522 ( -0.332 2.182 0.070) 2.208 5.548 ( -4.644 -4.318 0.246) 6.346 5.606 ( 0.706 -4.004 -3.379) 5.286 5.716 ( 3.267 -4.494 1.608) 5.784 5.772 ( -2.641 -9.226 -2.924) 10.033 6.148 ( 1.928 4.965 -2.066) 5.713 6.163 ( -2.175 5.364 -3.557) 6.794 6.314 ( 3.040 -0.876 2.443) 3.998 6.339 ( -3.045 -2.118 1.399) 3.965 6.424 ( -2.450 1.922 1.532) 3.471 6.429 ( 0.334 1.865 -0.590) 1.984 6.467 ( 4.723 -2.006 0.049) 5.132 6.515 ( -9.149 -4.001 -2.448) 10.281 6.664 ( 1.161 0.518 1.068) 1.661 6.679 ( 1.324 -0.224 0.355) 1.389 6.757 ( 1.943 0.399 -2.901) 3.514 6.772 ( 1.154 -0.676 -3.276) 3.539 6.957 ( -0.340 1.022 4.461) 4.589 6.988 ( -2.254 -1.040 1.961) 3.164 7.073 ( 3.166 1.063 1.481) 3.653 7.105 ( 3.332 -0.589 -1.357) 3.645 7.126 ( 0.420 1.287 3.003) 3.294 7.192 ( -4.405 -3.688 -2.153) 6.135 7.375 ( 1.283 -0.607 0.445) 1.488 7.389 ( -0.524 -1.533 -1.034) 1.922 7.510 ( 1.652 1.193 -0.765) 2.176 7.539 ( -4.899 -0.734 -3.410) 6.014 7.619 ( 3.152 -1.498 -0.141) 3.492 7.627 ( -1.366 -2.323 -0.468) 2.735 7.716 ( 4.351 0.996 1.506) 4.711 7.739 ( 0.532 -0.365 0.470) 0.798 7.793 ( -2.926 0.397 -1.164) 3.174 7.806 ( -1.526 -1.072 -1.182) 2.208 7.863 ( 0.269 0.941 5.390) 5.478 7.897 ( 0.836 -1.306 4.172) 4.451 7.969 ( 0.542 2.062 0.017) 2.132 8.023 ( 0.092 -2.194 -2.604) 3.406 8.305 ( -1.556 3.926 3.924) 5.764 8.373 ( 0.426 -1.314 0.146) 1.389 8.434 ( 0.311 1.918 -1.645) 2.546 8.459 ( 1.670 0.136 -1.558) 2.288 8.702 ( -0.206 2.720 -0.192) 2.735 8.731 ( 0.680 1.337 -3.233) 3.564 8.847 ( 0.138 2.094 -0.488) 2.154 8.869 ( 0.785 0.264 -1.720) 1.908 12.715 ( 0.000 0.107 0.113) 0.156 12.718 ( 0.000 -0.098 -0.115) 0.151 ======================= Grid point 52 (28/38) ======================= q-point: ( 0.08 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 5.653 11.011 8.682) 15.119 0.672 ( 3.662 7.927 5.850) 10.510 0.877 ( 1.530 1.692 -5.353) 5.819 0.930 ( 4.532 -3.003 -2.249) 5.883 1.053 ( 5.217 1.769 -7.214) 9.077 1.091 ( 2.261 -3.650 -3.609) 5.609 1.126 ( 4.610 -4.260 -2.401) 6.720 1.261 ( 6.096 -7.946 -4.867) 11.135 1.342 ( 9.950 6.717 8.863) 14.922 1.385 ( 6.788 2.848 6.634) 9.909 1.441 ( 4.044 -0.404 0.931) 4.169 1.480 ( 6.410 -2.406 2.316) 7.227 1.583 ( 3.032 1.184 2.958) 4.399 1.589 ( 4.485 1.622 0.954) 4.864 1.606 ( 6.204 3.693 5.730) 9.217 1.698 ( 4.116 1.914 -0.219) 4.544 1.722 ( 3.256 2.149 -0.408) 3.923 1.743 ( 3.388 1.594 -0.979) 3.870 1.765 ( 6.350 2.570 -4.419) 8.152 1.781 ( 7.786 0.624 1.057) 7.882 1.805 ( 7.098 -0.165 -3.344) 7.848 1.815 ( 10.517 -0.998 0.806) 10.595 1.876 ( 4.920 1.835 -4.247) 6.754 1.901 ( 3.219 -4.084 0.515) 5.226 1.927 ( 3.741 -2.927 1.963) 5.140 1.957 ( 9.077 -2.427 -5.991) 11.144 1.985 ( 3.340 -0.255 1.608) 3.716 2.048 ( 3.523 -2.388 -1.867) 4.648 2.114 ( 7.513 -5.310 -0.713) 9.228 2.193 ( 5.549 -5.155 -4.959) 9.052 2.248 ( 2.773 -1.159 0.169) 3.010 2.273 ( 4.309 -1.836 2.467) 5.294 2.386 ( 4.168 -1.702 -3.580) 5.751 2.396 ( 4.067 -4.320 -3.987) 7.148 2.557 ( 3.277 1.200 4.963) 6.068 2.618 ( 0.764 -3.899 4.765) 6.204 2.736 ( 4.246 5.238 -2.462) 7.178 2.750 ( 1.960 5.328 0.929) 5.753 2.793 ( 2.189 1.657 -0.686) 2.830 2.879 ( 3.258 -4.440 -2.059) 5.879 3.015 ( 0.424 0.568 2.480) 2.579 3.023 ( 1.389 -0.018 5.133) 5.318 3.182 ( -1.623 1.066 -0.071) 1.943 3.207 ( -1.880 -1.054 0.165) 2.162 3.481 ( -1.820 2.770 3.143) 4.568 3.514 ( -2.676 -0.538 0.643) 2.805 3.602 ( 0.232 6.234 2.843) 6.855 3.615 ( -3.647 4.961 -3.056) 6.874 3.771 ( -0.626 6.838 -2.715) 7.384 3.874 ( 1.147 -0.217 -1.216) 1.685 3.913 ( -0.575 -3.958 -1.986) 4.465 3.949 ( -0.938 -4.983 -1.425) 5.267 4.061 ( 2.668 4.131 1.369) 5.105 4.099 ( 1.659 1.602 0.544) 2.369 4.120 ( 2.436 -3.102 0.357) 3.960 4.213 ( 4.698 -3.470 0.106) 5.841 4.385 ( 13.531 2.292 -1.250) 13.781 4.426 ( 10.757 -0.619 0.711) 10.798 4.530 ( 3.005 -0.344 0.851) 3.142 4.536 ( 1.903 -0.606 -0.504) 2.060 4.630 ( 10.765 0.015 3.259) 11.247 4.675 ( 5.652 -2.615 2.156) 6.590 4.824 ( 20.832 5.763 -4.062) 21.993 4.959 ( 19.027 -4.378 -7.513) 20.920 4.993 ( -5.882 0.948 0.556) 5.984 5.016 ( -5.300 -1.899 1.298) 5.778 5.119 ( -2.898 0.363 -1.873) 3.469 5.141 ( -0.275 -1.179 -0.774) 1.436 5.290 ( -4.601 5.216 -2.870) 7.524 5.335 ( -3.868 3.511 -2.412) 5.754 5.388 ( -1.454 0.244 2.943) 3.292 5.428 ( 0.721 1.740 0.692) 2.006 5.447 ( -3.254 -1.771 0.440) 3.730 5.492 ( 2.004 -3.627 1.141) 4.298 5.573 ( 1.605 0.537 -0.246) 1.710 5.654 ( 2.637 -1.822 0.622) 3.265 5.688 ( -4.944 -2.889 -3.549) 6.737 5.795 ( 4.624 -9.295 2.362) 10.647 5.985 ( -13.528 5.764 2.614) 14.935 6.098 ( -13.296 -4.007 2.298) 14.076 6.151 ( -2.391 4.846 -0.596) 5.437 6.213 ( -6.898 0.684 -2.254) 7.289 6.357 ( -1.669 1.174 0.585) 2.123 6.397 ( -5.439 2.212 -0.148) 5.874 6.421 ( -3.827 -1.909 -0.253) 4.284 6.473 ( -3.790 -2.117 1.645) 4.642 6.558 ( -9.006 -0.391 -2.297) 9.303 6.581 ( -8.355 -1.550 -2.758) 8.934 6.646 ( -10.805 1.114 -2.381) 11.120 6.664 ( -8.115 -0.434 -1.681) 8.299 6.874 ( -8.258 1.251 5.214) 9.846 6.913 ( -8.259 -1.385 5.402) 9.966 7.088 ( -1.471 2.818 -6.162) 6.934 7.137 ( 2.607 -0.603 -1.019) 2.863 7.193 ( 1.404 -0.062 -0.461) 1.479 7.233 ( 4.118 -2.694 2.822) 5.672 7.325 ( -4.287 0.879 -0.326) 4.388 7.346 ( -4.781 -0.844 -3.608) 6.049 7.483 ( -0.271 -2.805 0.606) 2.882 7.498 ( -1.986 -3.366 -1.601) 4.223 7.633 ( -2.099 1.848 -0.020) 2.797 7.649 ( -2.137 0.600 0.651) 2.313 7.699 ( -1.469 -0.210 0.256) 1.505 7.721 ( 1.836 -0.892 -0.486) 2.098 7.791 ( -1.325 2.214 0.517) 2.632 7.796 ( 0.624 -0.221 1.927) 2.038 7.859 ( -2.283 -2.552 2.425) 4.196 7.895 ( -1.324 -3.381 4.970) 6.155 7.980 ( -1.130 2.058 -2.341) 3.315 8.022 ( -1.218 -2.147 -2.316) 3.385 8.281 ( -1.351 3.211 1.572) 3.822 8.352 ( -2.337 -2.667 1.620) 3.899 8.434 ( -0.899 4.337 -2.746) 5.211 8.487 ( 0.938 -0.690 -1.260) 1.715 8.665 ( -3.112 1.712 0.002) 3.552 8.680 ( -4.494 0.901 -0.900) 4.671 8.814 ( -3.088 2.111 0.104) 3.742 8.843 ( -2.995 -0.187 -0.734) 3.089 12.714 ( -0.169 0.088 0.113) 0.222 12.716 ( -0.182 -0.086 -0.109) 0.229 ======================= Grid point 53 (29/38) ======================= q-point: ( 0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 15.142 2.790 4.551) 16.055 0.890 ( 18.587 4.350 -2.476) 19.249 1.017 ( 12.197 3.594 -3.905) 13.301 1.103 ( 12.053 -3.873 -1.809) 12.789 1.167 ( 6.929 2.949 -5.103) 9.097 1.205 ( 9.955 -0.756 -4.169) 10.819 1.295 ( 10.375 -6.428 0.585) 12.219 1.375 ( 6.338 -7.295 -3.563) 10.300 1.482 ( 7.388 3.767 3.257) 8.910 1.547 ( 7.777 4.239 0.384) 8.865 1.572 ( 5.096 -3.233 3.967) 7.222 1.608 ( 5.841 -0.968 -0.313) 5.929 1.664 ( 4.111 0.865 -0.324) 4.214 1.692 ( 6.185 -0.320 4.802) 7.837 1.755 ( 3.466 2.304 0.783) 4.235 1.794 ( 3.817 -1.250 1.536) 4.300 1.823 ( 6.683 -1.184 2.003) 7.076 1.839 ( 8.375 2.149 -3.235) 9.231 1.857 ( 5.091 3.066 0.090) 5.944 1.918 ( 4.413 0.567 -2.381) 5.046 1.956 ( 5.119 0.966 0.947) 5.295 1.987 ( 6.291 0.348 -0.861) 6.359 2.000 ( 6.404 -5.244 2.886) 8.766 2.049 ( 11.466 0.160 0.103) 11.468 2.073 ( 5.018 0.945 5.588) 7.570 2.115 ( 11.872 4.870 0.896) 12.864 2.121 ( 9.162 -2.407 3.726) 10.179 2.245 ( 12.625 0.371 -4.644) 13.457 2.268 ( 5.088 1.045 -2.254) 5.662 2.300 ( 5.548 -0.464 -3.091) 6.368 2.361 ( 6.567 -0.928 -2.053) 6.942 2.406 ( 10.849 -8.434 2.410) 13.951 2.448 ( 3.921 -1.313 -1.728) 4.482 2.503 ( 5.978 -5.890 0.711) 8.422 2.635 ( 2.031 2.035 -1.129) 3.089 2.685 ( 7.086 -1.852 -1.517) 7.479 2.813 ( 3.009 1.227 4.195) 5.307 2.823 ( 3.804 4.154 -2.776) 6.279 2.845 ( 3.171 -0.961 1.854) 3.797 2.918 ( 1.130 -3.509 -3.672) 5.203 3.028 ( -0.309 1.776 -0.885) 2.008 3.062 ( 2.354 0.291 1.692) 2.914 3.151 ( -1.204 1.428 -0.103) 1.870 3.179 ( -0.281 -0.399 1.123) 1.224 3.427 ( -4.057 3.503 -0.089) 5.361 3.464 ( -1.259 0.537 -0.517) 1.463 3.543 ( -1.790 3.293 -0.851) 3.843 3.578 ( -2.974 1.944 1.150) 3.735 3.738 ( -2.828 4.416 -1.075) 5.353 3.824 ( -5.046 0.075 0.384) 5.061 3.877 ( -0.567 -1.236 0.330) 1.399 3.952 ( 0.068 -5.305 0.212) 5.310 4.075 ( 0.308 1.392 0.370) 1.473 4.097 ( -0.131 -0.592 0.027) 0.607 4.172 ( 2.233 4.486 -0.620) 5.049 4.294 ( 2.527 -2.110 -0.708) 3.367 4.541 ( 0.946 -0.791 -1.014) 1.596 4.547 ( 0.009 -0.792 1.422) 1.628 4.596 ( 2.116 0.136 0.337) 2.147 4.617 ( 2.876 -1.000 0.824) 3.155 4.759 ( -11.261 0.728 1.791) 11.426 4.767 ( -11.016 -0.087 2.936) 11.401 4.913 ( 13.336 0.799 -2.093) 13.523 4.933 ( 11.746 -0.105 -1.551) 11.849 5.002 ( -1.898 -0.651 -1.640) 2.592 5.012 ( -6.119 -1.096 -1.710) 6.448 5.146 ( -6.164 3.412 -1.338) 7.171 5.205 ( -2.496 -1.244 0.133) 2.792 5.258 ( 5.716 2.502 0.559) 6.264 5.299 ( 1.271 0.383 0.202) 1.343 5.368 ( -4.936 0.171 0.378) 4.954 5.386 ( -3.258 -0.955 -0.495) 3.431 5.471 ( 0.388 1.831 0.510) 1.940 5.550 ( 3.423 -1.492 0.675) 3.795 5.584 ( 3.384 0.852 -2.804) 4.477 5.657 ( 2.035 -3.406 -1.832) 4.370 5.737 ( 2.400 0.969 0.891) 2.737 5.814 ( -1.258 1.930 1.218) 2.606 5.851 ( -0.830 -2.227 0.706) 2.479 5.950 ( -4.933 -3.270 -0.992) 6.001 6.006 ( -12.982 1.791 2.472) 13.336 6.027 ( -10.114 -0.558 1.486) 10.238 6.239 ( -6.763 1.558 -0.974) 7.008 6.268 ( -3.176 -0.695 2.875) 4.340 6.303 ( -5.910 2.930 -1.764) 6.828 6.375 ( -1.064 -1.774 -4.858) 5.280 6.448 ( 0.010 0.751 -1.959) 2.098 6.486 ( 2.419 -2.830 -0.656) 3.781 6.513 ( -3.532 0.896 -2.602) 4.478 6.563 ( -5.562 -2.886 4.038) 7.454 6.689 ( -9.025 1.489 4.235) 10.079 6.712 ( -7.961 -0.339 4.729) 9.266 7.028 ( -3.975 3.159 -6.567) 8.301 7.107 ( -5.951 -0.826 -5.259) 7.985 7.166 ( -3.678 -0.422 -4.885) 6.130 7.206 ( -3.321 -1.661 1.484) 3.999 7.270 ( -2.873 0.418 2.920) 4.118 7.301 ( -0.437 -2.636 0.257) 2.684 7.407 ( -5.202 1.401 -1.045) 5.487 7.491 ( -1.265 -3.932 -1.065) 4.265 7.566 ( -3.385 1.545 -0.037) 3.721 7.569 ( -4.486 0.730 2.772) 5.324 7.673 ( -4.780 0.799 1.919) 5.212 7.686 ( -5.557 0.066 2.294) 6.012 7.744 ( -5.564 -0.860 0.995) 5.717 7.762 ( -1.653 -0.058 1.202) 2.045 7.811 ( -1.856 -1.091 2.104) 3.011 7.859 ( -3.107 -2.741 3.487) 5.416 7.895 ( -6.256 1.922 -4.469) 7.925 7.939 ( -6.367 -2.631 -2.224) 7.239 8.249 ( -1.852 2.279 -0.123) 2.939 8.298 ( -2.909 -1.662 0.886) 3.465 8.381 ( -3.875 5.291 -0.701) 6.595 8.461 ( -3.689 -1.755 -1.107) 4.232 8.591 ( -3.932 0.217 0.152) 3.941 8.600 ( -3.105 -0.290 0.216) 3.126 8.739 ( -4.151 1.722 0.386) 4.511 8.766 ( -4.258 -0.368 0.064) 4.275 12.709 ( -0.306 0.066 0.096) 0.327 12.711 ( -0.331 -0.062 -0.095) 0.350 ======================= Grid point 54 (30/38) ======================= q-point: ( 0.25 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 15.754 0.969 4.169) 16.325 1.261 ( 16.611 0.342 -0.418) 16.619 1.293 ( 13.524 2.553 -1.735) 13.872 1.330 ( 9.090 2.766 -3.790) 10.229 1.352 ( 11.318 -4.273 0.459) 12.107 1.431 ( 11.754 -1.268 -2.058) 12.000 1.506 ( 9.321 -6.306 -1.868) 11.408 1.525 ( 9.359 -4.351 -1.697) 10.460 1.633 ( 7.019 1.817 2.397) 7.636 1.674 ( 5.265 -0.245 -0.313) 5.280 1.698 ( 5.375 0.519 -0.788) 5.458 1.711 ( 5.369 0.590 0.518) 5.427 1.751 ( 4.948 2.294 1.562) 5.673 1.812 ( 4.599 -1.239 1.193) 4.910 1.845 ( 4.312 0.693 1.069) 4.497 1.862 ( 3.622 -0.138 0.517) 3.661 1.902 ( 3.802 -0.375 1.796) 4.221 1.956 ( 3.513 -0.506 1.256) 3.765 1.979 ( 4.504 4.645 -4.049) 7.633 1.994 ( 3.128 1.457 -0.968) 3.584 2.009 ( 1.881 0.017 0.162) 1.888 2.062 ( 4.049 -2.452 -1.244) 4.894 2.125 ( 0.330 -0.360 1.987) 2.046 2.176 ( 2.580 -3.655 1.101) 4.607 2.232 ( 8.621 -1.395 2.288) 9.028 2.273 ( 4.950 -0.695 0.548) 5.029 2.319 ( 0.312 0.981 -1.937) 2.194 2.345 ( 4.280 2.533 -1.058) 5.085 2.393 ( 5.845 -1.238 -0.774) 6.025 2.409 ( 3.284 -0.327 -3.531) 4.833 2.524 ( 6.676 -1.812 1.690) 7.121 2.550 ( 11.216 -0.576 2.094) 11.425 2.603 ( 4.846 2.995 0.375) 5.709 2.657 ( 1.922 0.052 0.795) 2.080 2.695 ( 8.575 -2.348 2.079) 9.130 2.742 ( -1.122 -3.536 -0.453) 3.738 2.851 ( 1.134 1.912 0.410) 2.261 2.894 ( 3.685 0.611 1.518) 4.032 2.915 ( 2.603 0.863 -3.585) 4.514 2.948 ( 1.851 -1.422 -4.421) 4.999 2.998 ( -0.931 3.674 1.255) 3.992 3.088 ( -0.972 -2.919 0.898) 3.205 3.164 ( 3.489 2.827 0.516) 4.520 3.219 ( 2.896 -1.213 0.785) 3.236 3.331 ( -3.662 3.924 -0.018) 5.367 3.435 ( -4.831 -4.666 -1.213) 6.826 3.558 ( 5.131 3.623 0.958) 6.354 3.603 ( 6.485 -0.438 -0.784) 6.547 3.672 ( -2.377 3.093 -0.000) 3.901 3.709 ( -4.088 1.792 1.388) 4.674 3.900 ( 2.372 -0.374 0.456) 2.444 3.957 ( 0.401 -4.254 0.625) 4.319 4.095 ( 1.582 0.322 -0.896) 1.846 4.106 ( 1.098 0.642 -0.044) 1.272 4.214 ( 1.733 6.502 -0.277) 6.735 4.308 ( -1.358 0.422 -0.340) 1.463 4.485 ( -5.480 1.074 2.919) 6.301 4.530 ( -4.520 -0.875 2.807) 5.393 4.558 ( -0.033 -1.381 -1.653) 2.154 4.593 ( -0.564 -4.052 1.383) 4.319 4.633 ( -1.708 3.855 1.425) 4.451 4.717 ( -1.053 -2.078 1.742) 2.909 4.796 ( -6.483 2.108 -2.740) 7.347 4.841 ( -13.277 -0.636 -3.152) 13.661 4.918 ( -12.695 2.195 1.041) 12.925 4.954 ( -15.743 -0.828 -0.796) 15.785 5.012 ( -14.294 0.265 -0.757) 14.317 5.044 ( -11.507 -2.231 -2.302) 11.945 5.247 ( 2.094 0.789 0.429) 2.279 5.282 ( 1.331 -1.857 2.410) 3.321 5.325 ( -0.436 2.834 1.894) 3.437 5.369 ( -0.129 0.608 -1.016) 1.191 5.482 ( -1.795 -0.909 -1.309) 2.401 5.507 ( -3.746 -2.920 -0.562) 4.783 5.612 ( -0.453 2.230 0.749) 2.396 5.674 ( 2.085 -1.023 -1.496) 2.762 5.695 ( -4.630 1.127 -2.027) 5.178 5.751 ( -3.100 -2.738 -1.844) 4.528 5.825 ( 0.268 0.452 -2.564) 2.617 5.862 ( 1.512 -2.148 0.100) 2.629 5.915 ( 1.345 4.602 1.954) 5.178 6.005 ( -0.391 -2.324 3.232) 4.000 6.141 ( -4.086 5.072 -1.174) 6.618 6.243 ( -1.555 -2.519 -0.547) 3.010 6.322 ( -2.908 3.204 3.741) 5.720 6.388 ( -4.587 -1.044 3.504) 5.866 6.420 ( 6.616 0.760 -0.727) 6.699 6.471 ( 1.597 -2.348 -6.323) 6.932 6.527 ( 3.267 -0.618 -1.252) 3.553 6.542 ( -0.392 -0.513 -0.732) 0.976 6.642 ( 5.119 -1.245 2.928) 6.027 6.666 ( 2.038 -2.107 3.537) 4.594 6.914 ( -7.230 0.472 -2.946) 7.822 6.940 ( -9.458 -1.049 -3.229) 10.049 7.086 ( -2.229 3.311 -3.569) 5.355 7.166 ( -2.366 -3.626 1.836) 4.703 7.189 ( -4.091 1.485 0.150) 4.355 7.247 ( -4.352 -3.222 -1.048) 5.515 7.303 ( -4.827 2.920 1.879) 5.946 7.374 ( -8.577 -2.396 1.493) 9.029 7.435 ( -8.257 1.355 -0.720) 8.399 7.497 ( -10.065 -3.032 2.306) 10.762 7.551 ( -4.144 4.112 2.275) 6.265 7.606 ( -1.327 -0.118 -1.184) 1.782 7.628 ( -5.393 0.525 -0.133) 5.420 7.671 ( -8.178 -2.126 -0.586) 8.470 7.707 ( -7.569 1.927 0.442) 7.823 7.758 ( -5.656 -1.232 -0.267) 5.795 7.805 ( -0.709 1.225 -0.879) 1.666 7.857 ( -1.059 -3.387 1.220) 3.752 8.214 ( -1.221 1.373 -1.328) 2.267 8.246 ( -1.983 -1.092 -0.126) 2.267 8.297 ( -4.163 3.467 0.886) 5.490 8.356 ( -5.989 -1.549 0.066) 6.186 8.522 ( -2.862 0.140 -0.007) 2.865 8.541 ( -2.537 -1.028 0.000) 2.737 8.659 ( -3.618 1.619 0.347) 3.979 8.684 ( -3.716 -0.245 0.003) 3.724 12.703 ( -0.287 0.036 0.069) 0.297 12.704 ( -0.318 -0.033 -0.067) 0.327 ======================= Grid point 55 (31/38) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( 10.332 0.557 1.585) 10.467 1.469 ( 4.486 0.379 -0.499) 4.529 1.482 ( 4.189 -0.215 0.535) 4.228 1.510 ( 7.786 2.287 -1.866) 8.327 1.565 ( 9.301 -7.128 1.364) 11.798 1.620 ( 6.759 -5.410 -1.427) 8.775 1.678 ( 6.495 -0.614 -0.405) 6.536 1.690 ( 5.663 -1.169 -1.660) 6.016 1.731 ( 0.820 1.277 -0.513) 1.602 1.740 ( 0.646 0.274 -1.753) 1.888 1.793 ( 4.218 -0.639 2.180) 4.791 1.810 ( 3.812 -1.522 1.880) 4.515 1.856 ( 4.383 1.954 -0.742) 4.856 1.878 ( 2.231 0.651 0.700) 2.427 1.891 ( 3.054 -0.069 1.232) 3.294 1.921 ( 0.915 -0.575 -0.145) 1.090 1.993 ( 0.289 3.027 0.984) 3.196 1.994 ( 3.443 1.873 0.432) 3.944 2.027 ( 1.440 3.156 -3.628) 5.020 2.040 ( 2.820 0.682 4.686) 5.512 2.073 ( 2.396 0.204 -4.319) 4.943 2.101 ( -0.589 -1.997 0.219) 2.093 2.145 ( 1.575 -3.665 -3.114) 5.061 2.157 ( -4.130 -3.292 1.762) 5.568 2.232 ( -2.242 1.608 1.344) 3.069 2.272 ( -1.799 -0.826 -2.740) 3.381 2.334 ( -3.116 0.682 0.787) 3.285 2.352 ( -4.061 -2.396 1.757) 5.032 2.422 ( 0.588 -0.519 -0.486) 0.923 2.459 ( 0.287 -4.070 1.226) 4.261 2.576 ( -0.656 2.227 -1.871) 2.982 2.623 ( -4.784 -1.275 0.321) 4.962 2.706 ( 1.439 1.516 2.578) 3.319 2.734 ( 6.128 2.766 0.564) 6.747 2.759 ( 5.324 -2.459 0.368) 5.876 2.782 ( 3.654 -0.920 1.826) 4.188 2.884 ( -1.109 2.472 -4.326) 5.104 2.930 ( -3.032 -1.193 -3.511) 4.790 2.974 ( 4.386 4.887 2.352) 6.975 2.998 ( 5.488 3.177 1.053) 6.428 3.056 ( 0.806 0.642 0.419) 1.112 3.080 ( 6.801 -2.199 -0.099) 7.148 3.192 ( -1.741 2.295 3.344) 4.414 3.248 ( 2.202 -0.304 1.503) 2.684 3.307 ( -2.560 -0.090 -0.049) 2.562 3.374 ( 0.911 -2.907 -1.142) 3.253 3.618 ( 1.224 0.585 -1.296) 1.876 3.641 ( 2.005 -0.973 -2.349) 3.238 3.745 ( 6.978 5.026 1.866) 8.800 3.842 ( 5.059 -3.037 2.477) 6.399 3.934 ( -3.115 0.275 -1.089) 3.312 3.943 ( 0.220 -1.174 -0.228) 1.216 4.103 ( -3.245 2.285 0.131) 3.971 4.128 ( -1.728 0.057 2.107) 2.726 4.201 ( -4.948 2.436 -1.682) 5.765 4.220 ( -5.001 0.874 -0.719) 5.127 4.337 ( -12.682 3.970 2.146) 13.461 4.356 ( -17.475 1.687 1.395) 17.611 4.432 ( -14.806 0.966 -1.921) 14.962 4.503 ( -5.088 -2.665 -0.891) 5.813 4.529 ( 1.223 -0.703 0.023) 1.411 4.590 ( 1.927 -4.379 1.271) 4.950 4.658 ( 3.094 0.915 -0.458) 3.259 4.713 ( 2.829 -3.113 0.275) 4.216 4.774 ( 0.124 4.810 -0.146) 4.814 4.847 ( 3.393 5.897 -1.118) 6.894 4.892 ( 5.011 -1.872 -0.007) 5.350 4.998 ( 4.563 -3.638 -2.182) 6.230 5.268 ( -1.004 -0.232 1.980) 2.232 5.273 ( -1.398 -0.893 1.952) 2.562 5.338 ( 2.347 0.461 -1.137) 2.648 5.380 ( 1.276 -2.124 0.131) 2.481 5.465 ( 0.695 1.112 0.140) 1.318 5.500 ( -0.552 -2.465 0.506) 2.576 5.597 ( -0.808 1.459 0.794) 1.847 5.633 ( -1.308 0.557 -3.045) 3.360 5.680 ( -0.283 -1.524 -3.287) 3.634 5.685 ( -3.526 -0.939 -0.479) 3.680 5.820 ( -1.634 1.236 -2.068) 2.911 5.859 ( -2.236 -1.911 0.361) 2.964 5.931 ( -0.636 2.403 1.849) 3.098 5.969 ( -3.226 0.012 1.795) 3.692 6.081 ( -1.128 4.722 -0.743) 4.912 6.148 ( -4.595 0.375 -0.398) 4.627 6.284 ( -2.040 -0.330 0.934) 2.268 6.286 ( -6.546 -1.212 1.877) 6.917 6.429 ( -6.785 0.812 -1.919) 7.098 6.476 ( -5.144 -1.264 -3.065) 6.120 6.525 ( -2.100 -1.533 1.032) 2.798 6.550 ( -1.578 -3.941 0.960) 4.352 6.680 ( -1.969 3.191 1.403) 4.004 6.741 ( -1.011 1.537 0.205) 1.851 6.765 ( -5.451 -1.442 -0.694) 5.681 6.805 ( -1.678 -3.183 -0.183) 3.602 7.011 ( -6.920 2.223 0.124) 7.269 7.062 ( -9.511 -2.398 1.356) 9.901 7.162 ( -4.555 1.407 1.299) 4.941 7.177 ( -4.808 2.002 0.751) 5.262 7.198 ( 1.534 -1.172 1.669) 2.552 7.245 ( -3.713 -2.229 -1.358) 4.539 7.286 ( -4.897 0.122 -0.676) 4.945 7.316 ( -6.120 -1.588 -0.802) 6.374 7.411 ( -5.622 1.051 -2.920) 6.422 7.451 ( -7.001 -1.592 -1.483) 7.331 7.546 ( -4.453 2.217 0.822) 5.042 7.584 ( -1.296 -0.947 0.487) 1.678 7.668 ( 2.458 1.303 0.772) 2.887 7.716 ( 0.531 -2.435 -0.086) 2.494 7.817 ( 1.433 2.062 0.348) 2.535 7.855 ( 0.245 -1.153 0.258) 1.207 8.202 ( -0.227 1.133 -1.201) 1.667 8.222 ( -2.558 0.411 -0.118) 2.593 8.229 ( -0.750 0.209 0.803) 1.118 8.250 ( -3.354 -0.569 0.804) 3.496 8.484 ( -0.812 0.331 0.050) 0.878 8.506 ( -0.817 -1.075 0.034) 1.351 8.600 ( -2.217 1.321 0.297) 2.597 8.620 ( -2.550 -0.094 -0.138) 2.555 12.698 ( -0.199 0.007 0.040) 0.203 12.698 ( -0.223 -0.007 -0.039) 0.226 ======================= Grid point 56 (32/38) ======================= q-point: ( 0.42 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( -6.568 0.814 0.072) 6.619 1.480 ( -4.035 -1.542 0.128) 4.322 1.549 ( -10.298 -0.665 -0.339) 10.325 1.556 ( -6.745 -1.450 -0.647) 6.930 1.620 ( 3.032 0.040 0.502) 3.073 1.647 ( 2.265 -0.676 -0.059) 2.364 1.715 ( 2.973 -1.840 -0.931) 3.618 1.728 ( 1.715 -2.159 -0.850) 2.885 1.754 ( 1.081 1.079 0.679) 1.672 1.796 ( 2.815 -1.028 -0.938) 3.140 1.838 ( 0.493 -1.595 1.661) 2.355 1.856 ( 0.578 -2.341 -0.307) 2.430 1.893 ( -2.912 -0.675 -1.844) 3.513 1.904 ( -1.104 0.503 0.390) 1.275 1.942 ( 1.944 0.946 0.073) 2.163 1.959 ( 1.346 -0.941 0.681) 1.778 1.969 ( -0.674 2.535 0.747) 2.728 2.007 ( 2.870 0.960 -0.679) 3.101 2.045 ( 0.762 0.341 0.058) 0.837 2.072 ( -0.755 -3.155 -0.946) 3.379 2.088 ( -0.759 0.620 -1.345) 1.664 2.110 ( -1.503 -1.131 -0.544) 1.959 2.142 ( -0.723 -0.816 1.505) 1.858 2.148 ( 1.326 -1.188 -0.303) 1.805 2.174 ( 1.981 0.077 -0.210) 1.993 2.217 ( -0.425 -2.854 1.647) 3.322 2.318 ( 1.426 2.214 -0.206) 2.642 2.362 ( 3.623 -0.881 2.945) 4.751 2.400 ( -4.222 -0.930 -0.107) 4.325 2.426 ( -1.489 -1.930 2.567) 3.541 2.562 ( 1.893 2.961 -0.363) 3.533 2.608 ( 1.372 -1.499 -0.763) 2.171 2.673 ( -2.202 4.240 0.630) 4.819 2.736 ( -0.571 -1.078 2.037) 2.375 2.800 ( -2.774 1.192 -1.554) 3.396 2.841 ( 0.753 1.759 -5.363) 5.694 2.856 ( -1.754 -0.555 -0.931) 2.062 2.951 ( 2.483 -3.324 -2.799) 5.005 3.032 ( 0.619 2.760 2.283) 3.635 3.048 ( 2.026 1.972 4.345) 5.184 3.126 ( 0.850 2.855 0.997) 3.141 3.160 ( 0.703 -0.289 -0.345) 0.835 3.185 ( 2.685 2.610 -0.214) 3.751 3.217 ( -3.437 -0.798 -3.620) 5.055 3.351 ( 3.233 0.742 2.746) 4.306 3.393 ( -0.303 -2.058 -0.024) 2.080 3.580 ( -10.076 1.682 -3.560) 10.817 3.610 ( -10.188 2.993 0.259) 10.622 3.646 ( -2.828 -3.452 -0.312) 4.474 3.695 ( -7.110 -3.134 1.938) 8.008 3.840 ( -9.065 1.227 0.212) 9.150 3.856 ( -6.820 0.013 0.662) 6.852 4.063 ( 2.609 4.225 1.566) 5.207 4.101 ( 0.743 -0.195 -0.703) 1.041 4.125 ( 3.012 1.556 -0.662) 3.454 4.137 ( 2.516 0.558 2.797) 3.803 4.258 ( 2.350 2.543 0.315) 3.476 4.308 ( 5.111 0.661 -3.513) 6.237 4.421 ( 3.306 1.940 0.016) 3.833 4.484 ( 0.986 -3.169 -0.408) 3.343 4.609 ( 3.996 -0.010 -0.293) 4.007 4.659 ( 2.897 -2.499 -0.343) 3.841 4.804 ( 8.905 1.889 1.505) 9.226 4.820 ( 7.054 0.653 -0.169) 7.086 4.857 ( 5.822 -0.895 -1.936) 6.200 4.924 ( 3.627 -0.970 -0.804) 3.840 5.068 ( 9.379 2.220 3.380) 10.214 5.134 ( 5.929 -2.070 0.696) 6.318 5.258 ( 1.412 0.289 2.180) 2.614 5.266 ( 3.821 -0.013 -0.948) 3.937 5.397 ( 1.562 0.411 0.587) 1.719 5.416 ( 3.231 -0.810 -2.246) 4.018 5.468 ( -2.382 -1.412 1.299) 3.059 5.470 ( -0.198 -1.464 0.139) 1.484 5.578 ( -0.445 1.444 0.879) 1.748 5.597 ( -0.492 0.710 0.486) 0.991 5.672 ( -0.712 -0.316 -2.216) 2.349 5.680 ( 1.797 -0.565 -1.159) 2.211 5.790 ( -1.093 0.407 -2.237) 2.523 5.797 ( -2.561 -0.541 -0.769) 2.728 5.881 ( -3.732 2.365 0.505) 4.447 5.917 ( -2.611 -0.080 0.614) 2.684 6.019 ( -4.613 2.358 1.185) 5.315 6.091 ( -4.591 -1.703 -1.171) 5.035 6.126 ( -5.477 1.305 0.463) 5.649 6.177 ( -8.842 -1.077 0.753) 8.939 6.302 ( -5.586 -0.681 1.571) 5.842 6.328 ( -3.441 -2.114 -0.196) 4.044 6.405 ( -9.694 0.582 -0.297) 9.716 6.477 ( -5.819 -4.463 0.469) 7.348 6.557 ( -10.775 2.405 1.971) 11.214 6.606 ( -11.764 -1.759 0.810) 11.922 6.673 ( -3.978 3.295 -0.897) 5.243 6.713 ( -5.559 -0.285 -3.457) 6.553 6.905 ( -0.222 0.522 -2.885) 2.940 6.927 ( -1.690 -0.949 2.904) 3.491 7.021 ( -6.263 1.974 0.684) 6.602 7.094 ( -6.924 -3.417 -0.710) 7.753 7.143 ( -0.587 2.042 0.499) 2.182 7.205 ( -1.208 -2.551 -0.889) 2.959 7.254 ( -0.424 0.138 -0.200) 0.488 7.287 ( 1.025 -1.699 1.349) 2.400 7.383 ( 1.124 2.121 -2.880) 3.749 7.445 ( 2.811 -2.401 -1.309) 3.922 7.531 ( 2.199 1.703 3.431) 4.417 7.575 ( 0.224 -2.060 1.775) 2.729 7.718 ( 2.058 0.589 0.562) 2.213 7.739 ( 1.229 -1.290 0.450) 1.837 7.843 ( 0.554 1.071 -2.110) 2.430 7.850 ( -0.899 0.360 -1.529) 1.810 8.168 ( -1.291 1.728 0.314) 2.180 8.189 ( -0.647 -0.095 -0.241) 0.697 8.236 ( 1.039 0.306 0.418) 1.161 8.248 ( 0.865 -0.370 0.679) 1.160 8.488 ( 1.022 0.512 -0.072) 1.145 8.510 ( 0.973 -1.040 0.118) 1.430 8.567 ( -1.264 0.920 -0.082) 1.566 8.579 ( -1.608 0.080 0.071) 1.612 12.695 ( -0.114 0.006 -0.019) 0.116 12.695 ( -0.112 -0.007 0.010) 0.112 ======================= Grid point 57 (33/38) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 1.469 0.568 2.852) 3.258 1.385 ( -0.754 -1.866 -0.358) 2.044 1.424 ( 1.275 -0.373 -2.036) 2.431 1.434 ( 0.135 -0.959 -2.750) 2.915 1.670 ( -0.985 0.777 0.516) 1.356 1.688 ( 2.197 -0.092 -1.297) 2.553 1.722 ( -2.097 0.932 0.749) 2.414 1.749 ( 0.864 -0.489 -1.682) 1.953 1.775 ( 1.169 -1.365 1.290) 2.212 1.807 ( -1.906 -3.954 0.260) 4.397 1.819 ( 0.386 -1.179 -1.092) 1.653 1.839 ( -1.410 -2.319 -1.414) 3.060 1.860 ( -0.958 -1.578 -0.328) 1.875 1.903 ( 1.997 -1.988 -2.544) 3.797 1.962 ( 0.630 0.710 0.817) 1.253 1.977 ( 0.826 0.068 -0.275) 0.873 2.011 ( 1.894 -0.583 1.533) 2.505 2.036 ( -1.592 -2.446 0.059) 2.919 2.046 ( 0.411 0.404 -0.059) 0.580 2.048 ( -1.429 0.101 -0.173) 1.443 2.071 ( 0.575 0.579 2.852) 2.966 2.091 ( -0.165 -1.321 2.553) 2.879 2.100 ( -2.764 1.109 -0.247) 2.988 2.117 ( -2.374 -0.887 0.037) 2.534 2.258 ( 0.693 1.284 0.054) 1.460 2.289 ( 2.781 -0.673 -2.157) 3.583 2.306 ( -0.707 0.645 0.802) 1.249 2.342 ( 0.871 -1.491 -2.208) 2.803 2.421 ( 2.586 0.316 1.935) 3.245 2.446 ( 1.276 -1.621 0.051) 2.064 2.595 ( -1.336 2.032 1.215) 2.719 2.607 ( -1.489 1.238 0.399) 1.977 2.656 ( 1.521 2.182 3.987) 4.793 2.715 ( -3.595 -1.768 -0.108) 4.008 2.803 ( 3.710 2.115 0.458) 4.295 2.831 ( -1.546 3.546 -4.673) 6.067 2.865 ( 5.027 -2.271 1.198) 5.645 2.904 ( -5.559 -0.747 -3.922) 6.844 3.012 ( -0.818 0.401 -0.510) 1.044 3.040 ( -3.122 -1.500 -2.116) 4.059 3.119 ( 0.922 3.075 2.883) 4.315 3.149 ( 0.591 0.832 0.824) 1.311 3.213 ( 0.285 0.487 -0.443) 0.717 3.223 ( 2.356 -0.119 -2.260) 3.267 3.339 ( -2.052 0.280 0.679) 2.180 3.352 ( -0.631 -0.641 -0.935) 1.297 3.498 ( 0.652 3.642 1.471) 3.981 3.530 ( 0.269 4.871 -1.166) 5.016 3.576 ( 0.480 -1.821 2.625) 3.230 3.626 ( 0.267 -2.380 -1.606) 2.883 3.777 ( 0.363 -0.515 2.003) 2.099 3.818 ( -0.196 -3.739 -1.920) 4.208 4.097 ( -0.629 3.715 2.548) 4.548 4.111 ( -0.159 1.042 0.120) 1.060 4.149 ( -0.866 3.458 2.613) 4.420 4.203 ( 1.091 3.476 0.570) 3.687 4.282 ( -0.157 1.746 0.557) 1.840 4.375 ( 0.634 -2.166 -6.283) 6.676 4.467 ( 0.793 -0.776 0.679) 1.301 4.479 ( -1.786 -0.858 -0.322) 2.007 4.645 ( -0.862 0.220 2.206) 2.379 4.685 ( 0.299 -1.480 -1.542) 2.158 4.891 ( -1.478 0.079 0.956) 1.762 4.918 ( 0.492 -1.850 -0.638) 2.017 4.948 ( 1.155 -0.673 -1.040) 1.694 4.977 ( 0.649 -1.796 -1.965) 2.740 5.161 ( 1.049 -0.152 1.371) 1.733 5.166 ( 1.449 -0.239 0.965) 1.758 5.336 ( -1.583 2.536 4.753) 5.615 5.378 ( -2.744 0.581 5.098) 5.818 5.404 ( 0.928 0.116 -2.400) 2.576 5.441 ( 1.787 -1.198 -1.573) 2.665 5.469 ( 1.015 0.885 -3.411) 3.667 5.492 ( 2.716 -0.446 -3.257) 4.264 5.582 ( -1.625 3.298 1.992) 4.182 5.603 ( -0.729 3.015 -0.265) 3.113 5.662 ( 2.134 -2.761 1.912) 3.979 5.679 ( -4.026 -2.899 0.044) 4.962 5.781 ( 2.114 1.657 1.133) 2.915 5.797 ( 0.509 1.247 0.563) 1.460 5.809 ( -1.210 0.097 -0.640) 1.372 5.831 ( -2.620 -0.065 -1.714) 3.131 5.973 ( -1.000 0.211 0.756) 1.272 6.003 ( 0.446 -2.224 -1.333) 2.631 6.058 ( 1.643 2.413 2.433) 3.800 6.102 ( 0.822 -0.637 -0.763) 1.290 6.223 ( -3.557 2.127 1.002) 4.264 6.251 ( -0.330 1.238 -0.380) 1.336 6.303 ( 1.696 -3.900 2.143) 4.762 6.363 ( -2.388 -4.906 0.671) 5.498 6.440 ( 2.723 0.556 0.814) 2.896 6.487 ( 2.858 -3.021 -1.582) 4.450 6.606 ( -2.163 3.994 -0.315) 4.553 6.663 ( -0.139 -0.624 -3.794) 3.848 6.899 ( -2.549 1.036 1.859) 3.320 6.935 ( 0.857 -1.750 1.469) 2.440 6.971 ( 2.798 1.905 -2.469) 4.190 7.029 ( 0.033 -2.760 -4.384) 5.180 7.140 ( -0.043 1.852 2.020) 2.741 7.185 ( -0.772 -1.787 -0.332) 1.975 7.259 ( 0.578 1.706 0.131) 1.806 7.290 ( -0.183 0.620 -1.308) 1.459 7.408 ( 1.007 -1.627 1.350) 2.342 7.462 ( -1.073 -4.364 -2.598) 5.191 7.580 ( 1.074 1.024 3.198) 3.525 7.594 ( 0.721 -0.137 3.290) 3.371 7.744 ( 0.269 1.099 2.148) 2.427 7.762 ( 1.076 -0.517 1.568) 1.970 7.816 ( -1.877 0.756 -3.113) 3.713 7.827 ( -1.471 -0.198 -4.108) 4.368 8.166 ( 0.664 1.435 0.357) 1.621 8.183 ( -0.056 0.152 -1.180) 1.191 8.250 ( -0.043 0.282 1.196) 1.229 8.257 ( -0.107 -0.164 0.624) 0.654 8.511 ( 0.290 0.446 0.258) 0.591 8.520 ( -0.203 -0.262 -0.451) 0.559 8.551 ( -1.147 0.410 0.425) 1.290 8.558 ( 0.880 -0.103 -0.172) 0.903 12.694 ( -0.012 0.000 -0.005) 0.013 12.694 ( 0.008 -0.001 -0.006) 0.010 ======================= Grid point 58 (34/38) ======================= q-point: (-0.42 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( 5.069 0.694 -1.205) 5.256 1.489 ( 6.305 -1.297 -0.295) 6.443 1.540 ( 5.550 -0.530 -0.294) 5.583 1.576 ( 9.259 -2.367 -1.337) 9.650 1.642 ( 0.006 0.643 -1.246) 1.402 1.645 ( -6.123 0.568 0.493) 6.169 1.700 ( -1.382 -3.165 0.224) 3.460 1.712 ( -2.373 -3.177 -0.273) 3.975 1.765 ( -1.037 0.019 0.893) 1.369 1.783 ( -3.434 0.217 -0.702) 3.511 1.831 ( 3.000 -0.869 1.504) 3.467 1.866 ( 1.203 1.471 -0.724) 2.034 1.878 ( 1.541 -3.566 -0.861) 3.979 1.924 ( 1.886 -0.210 -0.814) 2.065 1.948 ( -1.907 0.030 -0.453) 1.961 1.969 ( -1.959 0.017 -0.475) 2.016 1.996 ( -3.509 0.752 0.022) 3.588 2.005 ( -4.158 1.627 -0.775) 4.532 2.016 ( -2.312 -1.110 1.784) 3.124 2.040 ( 0.726 -0.131 1.185) 1.396 2.054 ( -0.410 -0.717 0.364) 0.903 2.084 ( 1.655 -2.334 1.202) 3.103 2.119 ( 2.212 -0.501 1.883) 2.948 2.131 ( 4.050 -1.310 1.384) 4.476 2.230 ( -0.273 0.623 -2.581) 2.670 2.268 ( -1.486 -1.618 -2.100) 3.039 2.317 ( -0.177 3.721 -0.258) 3.734 2.399 ( 2.033 -2.419 -0.607) 3.218 2.429 ( -0.139 2.270 -0.584) 2.349 2.481 ( -0.017 -1.729 -1.486) 2.279 2.527 ( -1.442 0.753 2.651) 3.110 2.581 ( -2.136 -2.814 0.940) 3.656 2.670 ( 1.123 2.573 4.056) 4.933 2.709 ( -0.166 0.946 1.139) 1.490 2.780 ( -0.111 1.437 -1.708) 2.234 2.814 ( -1.741 0.046 -2.681) 3.197 2.882 ( 1.392 1.101 -2.237) 2.855 2.932 ( 0.176 -3.250 -2.012) 3.827 3.009 ( 1.549 2.949 2.863) 4.392 3.058 ( 2.474 -0.862 3.390) 4.284 3.132 ( -2.559 1.167 1.171) 3.046 3.150 ( -2.539 0.026 1.308) 2.857 3.182 ( -1.093 3.087 -1.565) 3.630 3.218 ( -2.361 1.094 -2.536) 3.633 3.352 ( -1.179 0.555 2.258) 2.607 3.397 ( 2.863 -1.901 -0.422) 3.463 3.563 ( 5.878 3.585 -1.408) 7.027 3.617 ( 11.042 2.809 -0.964) 11.434 3.665 ( 5.656 -2.481 -0.734) 6.220 3.737 ( 7.599 -4.597 -2.267) 9.166 3.834 ( 7.940 1.751 2.337) 8.460 3.860 ( 10.792 -0.754 -0.768) 10.846 4.034 ( -4.948 5.448 4.726) 8.747 4.077 ( -5.512 0.698 0.416) 5.571 4.102 ( -1.302 1.270 0.013) 1.819 4.176 ( -1.974 -0.782 0.491) 2.179 4.251 ( -2.683 3.048 0.618) 4.107 4.316 ( -4.669 -2.243 -4.193) 6.664 4.423 ( -3.344 3.554 -0.324) 4.891 4.452 ( -1.998 0.855 1.384) 2.577 4.610 ( -1.969 -0.497 0.991) 2.260 4.666 ( -2.142 -3.298 -1.160) 4.100 4.793 ( -7.148 -0.441 -0.420) 7.174 4.819 ( -8.503 -2.376 1.531) 8.961 4.863 ( -8.403 0.603 -1.949) 8.647 4.938 ( -4.022 -2.490 -1.283) 4.901 5.098 ( -8.487 1.737 1.241) 8.751 5.114 ( -7.746 0.518 1.647) 7.936 5.289 ( -2.350 -0.769 1.968) 3.161 5.297 ( 1.605 -1.048 -2.842) 3.428 5.375 ( -1.534 1.613 -2.478) 3.331 5.409 ( -3.446 -0.193 -0.178) 3.456 5.480 ( -0.254 2.064 0.075) 2.081 5.517 ( -3.046 3.055 5.155) 6.723 5.529 ( 0.915 -1.627 -2.059) 2.779 5.604 ( -1.583 -3.380 1.783) 4.136 5.633 ( 3.256 1.528 -1.461) 3.882 5.659 ( -0.694 -1.019 -0.338) 1.278 5.788 ( 1.003 -0.008 -1.565) 1.859 5.800 ( 2.758 -0.799 -1.190) 3.108 5.869 ( 4.251 2.094 1.296) 4.913 5.906 ( 3.311 -0.535 1.418) 3.641 6.028 ( 5.110 2.094 1.289) 5.671 6.072 ( 4.033 0.522 -0.853) 4.155 6.149 ( 5.372 0.542 -0.766) 5.454 6.182 ( 7.801 0.084 0.444) 7.814 6.317 ( 7.251 -1.376 0.487) 7.396 6.354 ( 4.780 -4.305 -2.322) 6.839 6.388 ( 10.557 1.327 0.945) 10.682 6.448 ( 8.243 -3.650 2.598) 9.382 6.599 ( 2.979 4.252 -0.985) 5.285 6.606 ( 9.785 1.853 1.590) 10.086 6.655 ( 8.394 -2.540 -1.023) 8.830 6.685 ( 4.263 -2.686 -0.543) 5.068 6.881 ( 2.215 3.800 -0.719) 4.457 6.973 ( 4.040 -3.659 1.238) 5.590 7.053 ( 5.062 0.506 -1.000) 5.184 7.065 ( 4.185 -0.283 -4.544) 6.184 7.148 ( 1.180 1.081 4.257) 4.548 7.182 ( 0.975 -1.941 0.364) 2.202 7.278 ( 1.519 2.567 -1.325) 3.264 7.285 ( -0.587 1.475 -0.872) 1.811 7.404 ( -2.713 -2.983 -0.270) 4.041 7.425 ( -0.814 -4.236 -2.243) 4.862 7.562 ( -2.201 1.526 0.637) 2.753 7.590 ( -0.930 -0.747 1.129) 1.642 7.728 ( -1.961 1.448 1.762) 3.008 7.752 ( -2.355 -0.497 -1.352) 2.760 7.803 ( 0.704 0.435 0.036) 0.828 7.812 ( 0.802 -0.042 0.319) 0.864 8.184 ( 0.667 1.082 -0.550) 1.385 8.191 ( 1.534 0.518 -0.749) 1.784 8.231 ( -1.492 0.332 1.011) 1.833 8.246 ( -0.984 -0.301 0.733) 1.263 8.487 ( -1.143 0.440 0.010) 1.225 8.510 ( -0.976 -1.172 0.067) 1.527 8.558 ( 1.565 1.561 0.343) 2.237 8.584 ( 1.445 -0.442 -0.125) 1.516 12.695 ( 0.096 0.022 0.003) 0.099 12.695 ( 0.129 -0.023 -0.004) 0.131 ======================= Grid point 59 (35/38) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( -10.240 1.340 1.340) 10.414 1.472 ( -5.615 1.210 0.114) 5.745 1.490 ( -5.474 0.057 -0.164) 5.477 1.508 ( -5.237 0.987 -2.541) 5.904 1.563 ( -7.459 -6.819 1.846) 10.273 1.613 ( -7.645 -6.077 -1.336) 9.857 1.653 ( -8.479 0.974 0.562) 8.554 1.687 ( -6.002 -1.784 -0.837) 6.317 1.716 ( -0.749 0.929 0.268) 1.223 1.737 ( -2.325 -1.333 -0.640) 2.755 1.811 ( -5.110 2.129 1.664) 5.781 1.836 ( -3.560 -0.081 -1.765) 3.975 1.858 ( -2.301 1.927 -0.616) 3.064 1.895 ( -2.649 -1.697 -0.327) 3.162 1.903 ( -3.940 1.466 1.647) 4.515 1.925 ( -2.022 -0.433 -0.628) 2.161 1.944 ( -1.940 0.934 1.188) 2.459 1.970 ( -0.684 0.608 1.695) 1.926 1.996 ( -1.351 0.817 1.913) 2.480 2.054 ( 0.379 0.125 -2.474) 2.506 2.081 ( 0.252 -3.881 1.335) 4.112 2.099 ( 0.472 -1.072 -0.054) 1.173 2.153 ( -0.260 1.014 -2.745) 2.938 2.178 ( 1.059 -2.369 -0.085) 2.597 2.242 ( -0.471 0.623 0.687) 1.040 2.300 ( 3.014 -2.898 -3.042) 5.171 2.343 ( 3.011 3.531 -1.253) 4.807 2.390 ( -3.802 2.007 -2.355) 4.902 2.408 ( -0.543 -1.459 0.529) 1.644 2.492 ( 2.448 -1.771 -1.034) 3.194 2.561 ( 1.205 -1.044 -0.947) 1.855 2.588 ( 4.455 -2.168 1.812) 5.275 2.680 ( -1.358 1.042 5.203) 5.477 2.692 ( -1.155 -0.724 5.017) 5.199 2.787 ( -0.036 1.661 -1.597) 2.304 2.824 ( -2.564 -1.158 0.298) 2.830 2.843 ( -4.891 2.186 -2.091) 5.751 2.877 ( -3.341 -0.832 -0.282) 3.455 3.002 ( -3.234 3.538 -0.474) 4.816 3.023 ( -3.492 3.945 -0.330) 5.279 3.049 ( -3.148 0.873 0.141) 3.270 3.075 ( -1.739 -2.263 0.473) 2.893 3.224 ( 2.565 1.395 2.076) 3.582 3.251 ( 0.358 -0.315 0.897) 1.016 3.290 ( 0.178 1.306 0.727) 1.505 3.371 ( -2.599 -2.600 -1.020) 3.814 3.592 ( -2.039 0.765 0.032) 2.178 3.646 ( -2.915 -3.336 -2.410) 5.043 3.757 ( -6.355 5.754 0.823) 8.612 3.843 ( -9.618 -0.380 2.800) 10.025 3.928 ( 5.053 0.255 -0.670) 5.104 3.941 ( 0.469 -1.034 -0.192) 1.151 4.102 ( 0.742 3.127 0.596) 3.268 4.163 ( -0.637 -0.358 -0.329) 0.801 4.202 ( 10.349 -0.213 -1.764) 10.501 4.219 ( 5.523 0.300 -0.952) 5.612 4.368 ( 22.873 1.530 1.999) 23.011 4.385 ( 13.430 1.499 1.098) 13.558 4.400 ( 12.948 3.837 -1.757) 13.618 4.456 ( 9.746 1.539 0.124) 9.867 4.571 ( -1.681 -2.092 -1.228) 2.952 4.606 ( -3.851 -4.826 0.868) 6.235 4.640 ( -3.796 0.120 -0.055) 3.798 4.691 ( -3.455 -2.932 2.204) 5.039 4.711 ( -3.036 4.531 0.398) 5.469 4.857 ( -3.356 -3.881 0.085) 5.132 4.953 ( -4.421 0.962 -3.717) 5.856 4.979 ( -3.950 0.310 -0.553) 4.000 5.274 ( -0.522 1.138 1.504) 1.957 5.311 ( -0.550 -0.460 0.161) 0.735 5.342 ( -0.379 -0.094 -1.920) 1.960 5.385 ( -0.414 -1.966 -0.594) 2.095 5.461 ( -1.396 3.048 0.179) 3.357 5.500 ( 0.858 3.366 5.604) 6.593 5.529 ( -0.257 -2.521 -1.599) 2.997 5.576 ( -0.554 -2.995 1.512) 3.401 5.668 ( 0.939 1.729 -1.705) 2.603 5.713 ( 2.871 -1.804 -1.896) 3.885 5.819 ( 1.840 1.585 -1.403) 2.805 5.873 ( 3.117 -2.416 -0.851) 4.035 5.948 ( 1.192 2.020 0.559) 2.411 5.968 ( 4.635 0.687 1.514) 4.924 6.088 ( 1.750 2.944 -1.418) 3.707 6.168 ( 4.797 -1.333 -1.317) 5.150 6.272 ( 5.098 0.087 2.985) 5.909 6.336 ( 7.221 -3.249 -2.080) 8.187 6.422 ( 3.397 1.173 1.661) 3.959 6.427 ( 0.790 0.753 -2.621) 2.839 6.544 ( 3.578 -1.601 -0.452) 3.946 6.569 ( 2.279 -3.450 -1.079) 4.273 6.695 ( 1.276 2.815 1.803) 3.578 6.710 ( 5.559 1.304 1.302) 5.857 6.734 ( 2.049 0.097 1.418) 2.494 6.800 ( 3.313 -4.406 -0.317) 5.522 7.024 ( 7.545 3.857 -0.135) 8.474 7.099 ( 5.910 -1.292 -1.422) 6.214 7.149 ( 7.562 0.378 2.320) 7.919 7.196 ( 5.637 -2.026 1.179) 6.105 7.210 ( -0.699 0.483 -1.212) 1.480 7.235 ( -0.761 -1.279 -0.077) 1.490 7.288 ( 6.916 -0.154 -0.476) 6.934 7.304 ( 5.309 -1.151 -0.361) 5.444 7.380 ( 5.699 2.799 -1.154) 6.453 7.455 ( 4.813 -2.953 -1.330) 5.802 7.562 ( 3.257 1.630 -0.470) 3.672 7.594 ( 1.308 -1.034 -0.270) 1.690 7.686 ( -1.883 0.799 -0.588) 2.128 7.718 ( 0.111 -1.077 -0.088) 1.086 7.810 ( -0.024 1.175 0.517) 1.284 7.836 ( 1.025 -0.831 1.813) 2.243 8.180 ( -0.556 2.053 0.490) 2.182 8.217 ( 0.316 -0.913 0.021) 0.966 8.245 ( 3.071 0.506 -0.209) 3.120 8.255 ( 3.010 -0.254 0.364) 3.043 8.484 ( 0.929 0.351 0.037) 0.994 8.507 ( 0.824 -1.092 -0.008) 1.368 8.600 ( 2.550 1.244 0.313) 2.855 8.620 ( 2.315 -0.088 -0.106) 2.319 12.698 ( 0.197 0.049 0.026) 0.204 12.699 ( 0.231 -0.049 -0.021) 0.238 ======================= Grid point 60 (36/38) ======================= q-point: (-0.25 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( -13.662 5.289 4.054) 15.201 1.272 ( -14.154 2.223 -2.492) 14.543 1.308 ( -14.351 0.604 -2.472) 14.575 1.326 ( -10.875 -0.349 -4.163) 11.650 1.388 ( -12.301 -5.516 -3.175) 13.850 1.403 ( -8.616 -6.337 1.642) 10.821 1.447 ( -10.994 -2.135 1.575) 11.310 1.501 ( -9.899 -4.350 -0.378) 10.819 1.628 ( -6.165 1.237 2.398) 6.730 1.636 ( -7.245 -0.146 0.728) 7.283 1.709 ( -5.271 3.181 0.416) 6.171 1.739 ( -6.070 1.096 -1.123) 6.270 1.784 ( -6.090 0.838 -0.483) 6.167 1.805 ( -4.215 0.565 1.658) 4.565 1.838 ( -4.107 0.459 2.501) 4.830 1.873 ( -3.046 -1.015 -0.686) 3.283 1.884 ( -3.604 1.881 1.091) 4.209 1.945 ( -2.947 -0.002 0.405) 2.974 1.952 ( -2.891 1.058 -0.383) 3.103 1.984 ( -6.246 2.142 -0.405) 6.616 2.049 ( -2.005 -2.313 -1.954) 3.631 2.079 ( -3.093 -2.878 -1.514) 4.488 2.139 ( -1.573 1.976 -0.222) 2.536 2.154 ( -6.048 -2.268 2.129) 6.801 2.246 ( 1.117 -2.247 5.633) 6.166 2.268 ( -3.472 1.203 -1.309) 3.901 2.284 ( -5.301 -1.014 0.204) 5.401 2.331 ( -7.160 0.481 -0.784) 7.218 2.379 ( -5.792 1.467 -2.876) 6.631 2.428 ( -6.802 -2.055 -1.653) 7.295 2.565 ( -3.734 -1.417 -1.693) 4.337 2.571 ( -8.284 2.464 1.488) 8.770 2.603 ( -5.714 -3.000 -0.910) 6.518 2.691 ( -4.205 -3.972 1.461) 5.966 2.706 ( -2.946 2.535 -0.897) 3.989 2.755 ( -2.530 -1.130 -0.713) 2.861 2.802 ( 0.778 1.365 3.449) 3.790 2.834 ( -1.015 -1.588 2.714) 3.304 2.911 ( -3.096 3.266 -3.033) 5.427 2.968 ( -3.593 0.982 -3.342) 5.004 3.028 ( -1.448 0.770 -1.377) 2.141 3.073 ( 1.495 -0.591 2.217) 2.739 3.168 ( -3.364 2.161 0.137) 4.001 3.218 ( -2.885 -1.263 1.140) 3.349 3.356 ( 1.560 0.604 -1.834) 2.483 3.392 ( 5.506 -1.722 1.558) 5.976 3.552 ( -4.078 2.082 1.299) 4.760 3.593 ( -5.322 -0.464 -0.118) 5.344 3.667 ( 2.066 4.224 0.395) 4.719 3.714 ( 3.258 1.912 1.037) 3.918 3.902 ( -2.077 -0.190 0.326) 2.111 3.956 ( -0.490 -3.975 0.657) 4.059 4.088 ( -0.649 0.851 -0.213) 1.091 4.112 ( -1.699 0.028 -0.535) 1.781 4.211 ( -2.322 5.876 -0.085) 6.319 4.303 ( 0.192 0.394 0.049) 0.441 4.511 ( 4.553 0.010 0.616) 4.595 4.532 ( -0.654 -0.995 0.205) 1.208 4.569 ( 2.827 -1.637 2.412) 4.061 4.605 ( 2.456 -3.460 -0.734) 4.306 4.626 ( 0.592 3.507 0.957) 3.683 4.729 ( -0.115 -3.317 1.691) 3.725 4.824 ( 9.302 2.390 -4.574) 10.637 4.845 ( 12.684 -0.265 -2.462) 12.923 4.908 ( 15.888 0.714 0.610) 15.916 4.942 ( 13.677 -0.711 -0.511) 13.705 5.009 ( 11.659 1.291 1.079) 11.780 5.045 ( 12.646 -1.363 -3.267) 13.132 5.253 ( -2.248 3.674 0.389) 4.325 5.333 ( -0.860 -2.020 -2.116) 3.049 5.336 ( 4.308 0.463 2.106) 4.818 5.369 ( 0.202 -0.966 -1.100) 1.478 5.438 ( 1.967 3.468 1.442) 4.240 5.519 ( 0.305 -2.471 -2.005) 3.197 5.589 ( 7.995 -0.334 5.460) 9.687 5.609 ( 3.043 -1.290 0.740) 3.387 5.678 ( 0.780 1.702 -2.194) 2.884 5.724 ( -0.507 -1.796 -0.322) 1.894 5.822 ( -1.919 1.368 -1.038) 2.576 5.882 ( -3.089 -3.413 -1.337) 4.794 5.936 ( -0.437 4.872 0.271) 4.899 6.029 ( 0.635 -2.453 1.791) 3.103 6.148 ( 4.139 3.445 -2.396) 5.894 6.240 ( 2.274 -3.129 0.124) 3.870 6.321 ( -3.739 1.073 4.600) 6.024 6.344 ( -6.094 -0.261 3.321) 6.945 6.393 ( -0.153 3.501 -0.362) 3.523 6.465 ( -1.547 -2.583 -2.629) 3.996 6.563 ( 4.749 1.831 -2.844) 5.831 6.593 ( 1.226 -1.229 -3.987) 4.349 6.688 ( 0.142 -1.956 -0.882) 2.150 6.731 ( -0.496 -4.390 1.626) 4.708 6.838 ( 5.239 2.196 0.135) 5.683 6.898 ( 6.671 -2.957 -0.915) 7.354 7.068 ( -0.152 4.888 -1.106) 5.014 7.176 ( 2.301 -2.284 0.823) 3.344 7.203 ( 3.064 -1.919 -1.373) 3.867 7.225 ( 3.563 -1.869 0.051) 4.024 7.322 ( 7.026 2.145 0.654) 7.376 7.369 ( 9.454 -0.953 1.992) 9.709 7.424 ( 6.761 3.777 0.135) 7.745 7.513 ( 10.498 -2.195 1.359) 10.811 7.552 ( 4.130 0.820 2.917) 5.122 7.583 ( 4.610 -1.610 -0.343) 4.895 7.639 ( 5.606 0.517 -0.595) 5.661 7.650 ( 6.597 -0.296 -0.174) 6.606 7.705 ( 4.346 1.575 0.594) 4.661 7.771 ( 3.133 -2.860 -0.980) 4.354 7.817 ( 1.976 2.071 -1.164) 3.090 7.875 ( 3.868 -2.442 -0.090) 4.575 8.201 ( 2.736 2.492 -0.306) 3.713 8.249 ( 3.174 -1.005 -0.486) 3.365 8.313 ( 3.326 1.267 -0.642) 3.617 8.337 ( 4.335 -0.610 1.738) 4.710 8.522 ( 2.769 0.155 -0.011) 2.773 8.541 ( 2.433 -0.993 0.006) 2.628 8.663 ( 3.710 1.147 0.090) 3.884 8.680 ( 3.604 0.115 0.224) 3.612 12.702 ( 0.284 0.076 0.054) 0.299 12.704 ( 0.320 -0.073 -0.053) 0.332 ======================= Grid point 61 (37/38) ======================= q-point: (-0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( -18.089 5.067 1.095) 18.817 0.961 ( -13.951 4.799 -1.671) 14.848 0.996 ( -13.190 3.146 -6.982) 15.252 1.077 ( -11.871 -2.568 -3.479) 12.634 1.168 ( -8.637 -3.275 -3.170) 9.766 1.211 ( -9.057 -0.598 -4.522) 10.140 1.258 ( -8.383 -10.245 3.047) 13.583 1.324 ( -7.552 -5.706 0.798) 9.499 1.480 ( -7.500 2.674 2.423) 8.323 1.515 ( -4.976 0.217 5.158) 7.171 1.563 ( -9.651 3.772 -0.133) 10.362 1.622 ( -5.837 -0.091 1.332) 5.988 1.647 ( -6.380 2.401 1.897) 7.076 1.714 ( -4.673 -2.205 0.948) 5.253 1.763 ( -5.991 5.668 5.592) 9.964 1.787 ( -8.384 5.423 0.777) 10.016 1.795 ( -4.995 1.471 0.246) 5.213 1.820 ( -2.746 1.193 -0.514) 3.038 1.868 ( -7.735 -0.511 0.129) 7.753 1.891 ( -4.078 -0.418 -2.456) 4.779 1.937 ( -6.582 -4.507 0.685) 8.007 1.982 ( -4.826 -3.616 -0.141) 6.032 2.024 ( -6.403 1.601 -0.768) 6.645 2.059 ( -8.807 -0.780 0.061) 8.841 2.097 ( -11.578 -1.012 3.202) 12.055 2.152 ( -6.583 3.885 2.919) 8.183 2.207 ( -4.155 0.424 0.545) 4.212 2.228 ( -7.242 -0.949 -4.170) 8.410 2.249 ( -8.763 -3.024 -2.611) 9.631 2.272 ( -2.133 -5.724 0.396) 6.122 2.368 ( -7.539 2.051 -0.018) 7.813 2.415 ( -11.597 1.647 -5.900) 13.116 2.460 ( -10.372 -5.338 3.203) 12.097 2.492 ( -7.009 -4.746 -3.307) 9.088 2.682 ( -0.980 2.553 -3.582) 4.506 2.705 ( -3.586 0.498 -1.713) 4.005 2.758 ( -3.808 1.507 1.020) 4.220 2.810 ( -3.774 -3.145 5.138) 7.109 2.882 ( -0.445 0.275 -2.054) 2.120 2.930 ( -1.767 -1.822 -4.230) 4.933 2.982 ( -2.634 1.389 2.983) 4.215 3.028 ( -4.321 -2.293 2.940) 5.708 3.170 ( 2.272 2.047 -0.256) 3.069 3.188 ( 0.557 1.116 0.146) 1.256 3.418 ( 4.115 3.649 0.455) 5.518 3.458 ( 2.345 1.366 -0.473) 2.755 3.525 ( 1.006 2.560 0.990) 2.923 3.569 ( 3.356 -0.235 1.197) 3.571 3.745 ( 3.829 6.040 -1.341) 7.276 3.833 ( 4.730 1.636 -0.222) 5.009 3.884 ( 0.966 -1.198 -0.095) 1.543 3.953 ( -0.106 -5.384 0.232) 5.390 4.086 ( 0.606 0.045 -0.218) 0.646 4.096 ( -0.308 -0.161 0.109) 0.365 4.169 ( -1.733 4.468 -0.478) 4.816 4.284 ( -1.947 -1.833 -0.167) 2.679 4.514 ( -0.883 0.800 0.969) 1.536 4.567 ( -0.846 -3.156 -0.124) 3.269 4.596 ( -1.710 1.178 0.403) 2.115 4.631 ( -2.946 -1.391 0.041) 3.258 4.741 ( 7.493 1.176 2.797) 8.084 4.773 ( 6.322 -1.453 2.209) 6.853 4.910 ( -6.311 0.807 -1.996) 6.668 4.940 ( -9.028 -1.392 -0.648) 9.157 4.971 ( -0.557 1.873 -0.963) 2.178 5.003 ( 0.512 -0.544 -1.200) 1.414 5.140 ( 3.070 2.829 -0.913) 4.273 5.194 ( 2.062 -0.343 1.554) 2.604 5.280 ( -1.685 0.980 -1.476) 2.445 5.306 ( 0.004 -0.528 -0.557) 0.768 5.361 ( -1.455 0.022 0.589) 1.570 5.364 ( 1.498 0.045 1.146) 1.886 5.531 ( 0.370 -1.078 -3.613) 3.788 5.554 ( -1.148 -1.058 -0.170) 1.570 5.578 ( -2.741 3.602 -1.267) 4.700 5.678 ( -2.282 -3.092 -3.511) 5.205 5.769 ( 2.255 -1.898 0.095) 2.949 5.779 ( 2.782 -1.945 2.073) 3.977 5.813 ( 2.481 3.374 2.632) 4.946 5.895 ( 6.829 -3.569 3.269) 8.370 6.070 ( 14.545 2.753 -1.514) 14.880 6.107 ( 10.943 0.020 -1.817) 11.093 6.232 ( 6.871 1.546 -0.941) 7.105 6.269 ( 4.081 2.073 0.216) 4.583 6.287 ( 4.489 -1.881 2.091) 5.297 6.304 ( 5.376 0.167 -0.106) 5.380 6.395 ( 0.031 2.395 1.201) 2.679 6.436 ( -1.522 -1.953 -1.412) 2.850 6.623 ( 1.663 -1.476 -3.723) 4.337 6.650 ( 2.888 -2.310 -3.338) 4.982 6.739 ( 7.439 1.201 0.957) 7.596 6.810 ( 6.167 -4.644 -0.217) 7.723 6.922 ( 2.651 4.734 -1.130) 5.542 7.030 ( 5.410 -4.222 -1.628) 7.053 7.100 ( 4.538 5.753 1.029) 7.399 7.223 ( 2.491 -4.509 1.238) 5.298 7.281 ( 2.146 -0.444 -0.132) 2.196 7.318 ( 5.827 -3.283 -0.420) 6.702 7.409 ( 2.442 3.457 -1.567) 4.513 7.481 ( 0.104 -2.298 -1.679) 2.848 7.550 ( 4.942 1.963 2.860) 6.038 7.577 ( 2.741 -1.106 1.279) 3.221 7.661 ( 6.773 2.033 2.807) 7.608 7.714 ( 3.953 0.737 0.458) 4.047 7.751 ( 4.243 -1.684 2.203) 5.069 7.787 ( 4.274 -0.002 3.067) 5.260 7.790 ( -0.284 -2.048 -0.310) 2.091 7.806 ( 5.680 -0.217 2.320) 6.140 7.899 ( 4.929 2.147 -3.715) 6.535 7.981 ( 4.998 -4.191 -2.459) 6.971 8.271 ( 3.624 3.659 -2.094) 5.560 8.324 ( 3.175 0.789 0.912) 3.396 8.370 ( 2.586 1.120 -2.079) 3.502 8.413 ( 2.581 -1.326 3.013) 4.183 8.590 ( 3.856 0.259 0.173) 3.869 8.599 ( 3.220 -0.261 0.245) 3.239 8.744 ( 4.126 1.055 0.005) 4.259 8.758 ( 3.892 0.160 0.555) 3.934 12.709 ( 0.299 0.099 0.087) 0.327 12.711 ( 0.330 -0.094 -0.081) 0.352 ======================= Grid point 62 (38/38) ======================= q-point: (-0.08 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 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: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( -5.762 9.349 7.348) 13.214 0.724 ( -8.801 6.919 8.733) 14.198 0.863 ( 0.514 3.819 -10.626) 11.303 0.902 ( -4.227 -0.845 -5.085) 6.666 1.024 ( -5.796 -4.919 -0.286) 7.608 1.090 ( -4.416 -8.100 -0.870) 9.267 1.125 ( -1.948 -3.723 -4.266) 5.988 1.208 ( -4.043 -6.313 -1.118) 7.580 1.324 ( -13.964 10.083 9.449) 19.646 1.371 ( -2.878 4.377 2.556) 5.829 1.444 ( -2.691 -1.579 4.786) 5.713 1.469 ( -6.885 -0.470 0.795) 6.947 1.544 ( -9.423 5.975 5.646) 12.505 1.587 ( -2.381 2.301 2.245) 4.001 1.631 ( -3.715 -0.851 0.384) 3.830 1.653 ( -4.890 4.070 0.830) 6.416 1.717 ( -6.599 -0.037 -0.970) 6.670 1.739 ( -2.650 2.271 -0.691) 3.558 1.776 ( -2.849 1.224 0.410) 3.128 1.790 ( -5.849 -2.602 -1.568) 6.591 1.812 ( -7.101 -0.491 0.168) 7.120 1.844 ( -7.929 -3.499 -1.429) 8.784 1.869 ( -4.018 -1.652 -1.471) 4.587 1.920 ( -3.774 -2.395 -1.822) 4.827 1.938 ( -6.640 -1.122 -0.417) 6.748 1.980 ( -6.774 -1.616 -3.757) 7.913 2.070 ( -9.003 1.906 -10.600) 14.038 2.095 ( -5.643 -2.056 -4.315) 7.395 2.122 ( -5.994 -0.230 -1.678) 6.229 2.167 ( -1.691 1.036 1.648) 2.579 2.229 ( -5.759 -6.670 1.034) 8.873 2.293 ( -3.597 -3.902 1.725) 5.580 2.332 ( -1.942 -1.978 -0.475) 2.812 2.366 ( -4.572 -6.031 -3.661) 8.407 2.635 ( -4.388 2.528 3.445) 6.125 2.666 ( -1.638 3.454 2.712) 4.686 2.673 ( -3.063 3.424 -3.342) 5.681 2.743 ( -2.125 -2.503 4.377) 5.471 2.812 ( -3.582 -2.496 -1.184) 4.523 2.845 ( -4.079 -1.136 -4.395) 6.103 2.981 ( 0.892 1.252 6.139) 6.329 3.014 ( 1.058 -1.408 4.474) 4.809 3.198 ( 0.819 1.865 0.435) 2.083 3.225 ( 1.651 -0.625 -1.429) 2.271 3.499 ( 3.489 3.350 3.035) 5.710 3.526 ( 3.829 3.464 -1.400) 5.350 3.573 ( 2.514 2.527 1.599) 3.907 3.629 ( 1.946 1.315 -1.012) 2.557 3.789 ( 0.471 7.398 -3.513) 8.203 3.847 ( -3.987 -0.263 -0.416) 4.017 3.924 ( -0.673 -2.270 0.255) 2.381 3.927 ( -0.839 -2.581 -1.848) 3.283 4.077 ( -0.962 3.564 0.427) 3.716 4.104 ( -2.205 2.182 -0.597) 3.159 4.138 ( 0.241 -4.283 -0.454) 4.313 4.225 ( -2.905 -2.702 -0.608) 4.013 4.371 ( -12.234 3.037 -0.703) 12.624 4.446 ( -10.190 -2.152 -0.922) 10.455 4.521 ( -5.965 0.194 1.369) 6.123 4.536 ( -1.824 -1.179 0.432) 2.215 4.615 ( -8.883 1.300 5.455) 10.505 4.690 ( -2.675 -2.649 1.876) 4.207 4.772 ( -26.766 0.505 -0.965) 26.788 4.834 ( -15.829 -2.493 -1.440) 16.089 4.998 ( 5.086 1.208 2.458) 5.777 5.025 ( 4.832 -1.492 -1.433) 5.256 5.116 ( 0.356 0.550 -1.656) 1.781 5.150 ( 3.889 -1.953 -1.332) 4.551 5.274 ( 2.200 3.356 -2.035) 4.499 5.325 ( 3.561 1.682 -0.846) 4.028 5.384 ( 2.415 2.940 2.325) 4.459 5.432 ( 3.065 -0.641 -0.305) 3.146 5.491 ( -0.215 0.083 -2.059) 2.072 5.513 ( -1.394 -0.512 -0.719) 1.650 5.601 ( 0.016 -2.033 0.450) 2.082 5.648 ( 1.030 -3.055 -1.991) 3.789 5.703 ( -5.116 -0.366 -2.683) 5.789 5.812 ( -1.117 -8.999 0.979) 9.121 5.993 ( 12.548 4.668 1.931) 13.527 6.068 ( 12.006 -2.606 2.830) 12.607 6.182 ( 2.927 5.585 -1.649) 6.518 6.277 ( 5.080 -1.937 -4.257) 6.905 6.352 ( 1.930 1.324 0.527) 2.399 6.381 ( 1.934 -1.249 -1.168) 2.582 6.463 ( 7.078 1.769 -1.557) 7.460 6.506 ( 10.463 0.019 -2.010) 10.654 6.549 ( 10.336 1.441 -2.839) 10.815 6.597 ( 14.011 -1.001 -1.040) 14.085 6.602 ( 6.431 0.934 0.730) 6.540 6.680 ( -2.097 -5.100 -5.186) 7.570 6.920 ( 7.145 1.428 7.831) 10.697 6.958 ( 4.140 0.122 4.259) 5.940 6.967 ( 6.192 2.049 -0.548) 6.545 7.073 ( -1.062 -5.258 -0.666) 5.406 7.165 ( -0.381 5.004 1.259) 5.174 7.271 ( 0.096 -3.386 -0.510) 3.425 7.322 ( 3.883 1.967 -0.935) 4.452 7.387 ( 0.127 -2.065 -4.576) 5.022 7.470 ( 2.957 -1.355 1.713) 3.676 7.497 ( 3.552 -3.129 -1.364) 4.926 7.600 ( 3.338 1.536 1.169) 3.855 7.661 ( 2.591 -3.726 2.650) 5.255 7.696 ( -2.835 0.653 -1.436) 3.245 7.726 ( -5.120 -1.595 -2.147) 5.776 7.789 ( 4.244 3.018 1.876) 5.535 7.825 ( 0.438 0.213 -0.220) 0.535 7.853 ( 2.711 0.545 6.075) 6.675 7.864 ( 0.307 0.637 3.500) 3.571 7.971 ( 1.466 1.187 -1.979) 2.734 8.032 ( 0.241 -4.240 -2.179) 4.774 8.321 ( 0.919 4.654 0.068) 4.745 8.356 ( 0.543 1.764 0.693) 1.971 8.419 ( 2.436 0.025 -2.826) 3.731 8.437 ( -0.191 -1.066 2.550) 2.771 8.668 ( 3.395 1.591 0.010) 3.750 8.672 ( 3.980 1.546 -0.630) 4.316 8.818 ( 2.758 0.860 0.508) 2.934 8.827 ( 2.902 0.371 -0.228) 2.935 12.714 ( 0.173 0.108 0.112) 0.232 12.716 ( 0.184 -0.103 -0.100) 0.234 =================== 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 3/12960 10.0 193.507 87.151 158.389 0.000 -16.761 0.000 3/12960 20.0 55.865 16.848 28.664 0.000 -1.679 0.000 3/12960 30.0 27.413 7.539 12.208 0.000 -0.449 0.000 3/12960 40.0 16.662 4.484 7.093 0.000 -0.170 0.000 3/12960 50.0 11.463 3.069 4.792 0.000 -0.075 0.000 3/12960 60.0 8.568 2.291 3.548 0.000 -0.036 0.000 3/12960 70.0 6.788 1.813 2.794 0.000 -0.018 0.000 3/12960 80.0 5.607 1.496 2.297 0.000 -0.008 0.000 3/12960 90.0 4.775 1.273 1.950 0.000 -0.003 0.000 3/12960 100.0 4.161 1.108 1.694 0.000 0.000 0.000 3/12960 110.0 3.691 0.982 1.499 0.000 0.002 0.000 3/12960 120.0 3.319 0.882 1.345 0.000 0.004 0.000 3/12960 130.0 3.018 0.801 1.221 0.000 0.004 0.000 3/12960 140.0 2.769 0.734 1.119 0.000 0.005 0.000 3/12960 150.0 2.559 0.678 1.033 0.000 0.005 0.000 3/12960 160.0 2.380 0.630 0.959 0.000 0.005 0.000 3/12960 170.0 2.225 0.589 0.896 0.000 0.005 0.000 3/12960 180.0 2.089 0.553 0.841 0.000 0.005 0.000 3/12960 190.0 1.970 0.521 0.792 0.000 0.005 0.000 3/12960 200.0 1.864 0.493 0.749 0.000 0.005 0.000 3/12960 210.0 1.769 0.467 0.711 0.000 0.005 0.000 3/12960 220.0 1.684 0.445 0.676 0.000 0.005 0.000 3/12960 230.0 1.606 0.424 0.645 0.000 0.005 0.000 3/12960 240.0 1.536 0.405 0.616 0.000 0.005 0.000 3/12960 250.0 1.472 0.388 0.590 0.000 0.005 0.000 3/12960 260.0 1.413 0.373 0.566 0.000 0.005 0.000 3/12960 270.0 1.358 0.358 0.544 0.000 0.004 0.000 3/12960 280.0 1.308 0.345 0.524 0.000 0.004 0.000 3/12960 290.0 1.261 0.332 0.505 0.000 0.004 0.000 3/12960 300.0 1.218 0.321 0.488 0.000 0.004 0.000 3/12960 310.0 1.177 0.310 0.471 0.000 0.004 0.000 3/12960 320.0 1.139 0.300 0.456 0.000 0.004 0.000 3/12960 330.0 1.104 0.291 0.442 0.000 0.004 0.000 3/12960 340.0 1.071 0.282 0.428 0.000 0.004 0.000 3/12960 350.0 1.039 0.274 0.416 0.000 0.004 0.000 3/12960 360.0 1.010 0.266 0.404 0.000 0.004 0.000 3/12960 370.0 0.982 0.259 0.393 0.000 0.004 0.000 3/12960 380.0 0.956 0.252 0.382 0.000 0.003 0.000 3/12960 390.0 0.931 0.245 0.372 0.000 0.003 0.000 3/12960 400.0 0.907 0.239 0.363 0.000 0.003 0.000 3/12960 410.0 0.885 0.233 0.354 0.000 0.003 0.000 3/12960 420.0 0.863 0.227 0.345 0.000 0.003 0.000 3/12960 430.0 0.843 0.222 0.337 0.000 0.003 0.000 3/12960 440.0 0.823 0.217 0.329 0.000 0.003 0.000 3/12960 450.0 0.805 0.212 0.322 0.000 0.003 0.000 3/12960 460.0 0.787 0.207 0.315 0.000 0.003 0.000 3/12960 470.0 0.770 0.203 0.308 0.000 0.003 0.000 3/12960 480.0 0.754 0.198 0.301 0.000 0.003 0.000 3/12960 490.0 0.738 0.194 0.295 0.000 0.003 0.000 3/12960 500.0 0.724 0.190 0.289 0.000 0.003 0.000 3/12960 510.0 0.709 0.187 0.283 0.000 0.003 0.000 3/12960 520.0 0.695 0.183 0.278 0.000 0.003 0.000 3/12960 530.0 0.682 0.179 0.273 0.000 0.003 0.000 3/12960 540.0 0.669 0.176 0.267 0.000 0.003 0.000 3/12960 550.0 0.657 0.173 0.262 0.000 0.002 0.000 3/12960 560.0 0.645 0.170 0.258 0.000 0.002 0.000 3/12960 570.0 0.634 0.167 0.253 0.000 0.002 0.000 3/12960 580.0 0.623 0.164 0.249 0.000 0.002 0.000 3/12960 590.0 0.612 0.161 0.245 0.000 0.002 0.000 3/12960 600.0 0.602 0.158 0.240 0.000 0.002 0.000 3/12960 610.0 0.592 0.156 0.236 0.000 0.002 0.000 3/12960 620.0 0.582 0.153 0.233 0.000 0.002 0.000 3/12960 630.0 0.573 0.151 0.229 0.000 0.002 0.000 3/12960 640.0 0.564 0.148 0.225 0.000 0.002 0.000 3/12960 650.0 0.555 0.146 0.222 0.000 0.002 0.000 3/12960 660.0 0.547 0.144 0.218 0.000 0.002 0.000 3/12960 670.0 0.539 0.142 0.215 0.000 0.002 0.000 3/12960 680.0 0.531 0.140 0.212 0.000 0.002 0.000 3/12960 690.0 0.523 0.138 0.209 0.000 0.002 0.000 3/12960 700.0 0.516 0.136 0.206 0.000 0.002 0.000 3/12960 710.0 0.508 0.134 0.203 0.000 0.002 0.000 3/12960 720.0 0.501 0.132 0.200 0.000 0.002 0.000 3/12960 730.0 0.494 0.130 0.197 0.000 0.002 0.000 3/12960 740.0 0.488 0.128 0.195 0.000 0.002 0.000 3/12960 750.0 0.481 0.126 0.192 0.000 0.002 0.000 3/12960 760.0 0.475 0.125 0.189 0.000 0.002 0.000 3/12960 770.0 0.468 0.123 0.187 0.000 0.002 0.000 3/12960 780.0 0.462 0.122 0.185 0.000 0.002 0.000 3/12960 790.0 0.457 0.120 0.182 0.000 0.002 0.000 3/12960 800.0 0.451 0.119 0.180 0.000 0.002 0.000 3/12960 810.0 0.445 0.117 0.178 0.000 0.002 0.000 3/12960 820.0 0.440 0.116 0.176 0.000 0.002 0.000 3/12960 830.0 0.434 0.114 0.173 0.000 0.002 0.000 3/12960 840.0 0.429 0.113 0.171 0.000 0.002 0.000 3/12960 850.0 0.424 0.112 0.169 0.000 0.002 0.000 3/12960 860.0 0.419 0.110 0.167 0.000 0.002 0.000 3/12960 870.0 0.414 0.109 0.165 0.000 0.002 0.000 3/12960 880.0 0.410 0.108 0.164 0.000 0.002 0.000 3/12960 890.0 0.405 0.107 0.162 0.000 0.002 0.000 3/12960 900.0 0.401 0.105 0.160 0.000 0.002 0.000 3/12960 910.0 0.396 0.104 0.158 0.000 0.002 0.000 3/12960 920.0 0.392 0.103 0.156 0.000 0.002 0.000 3/12960 930.0 0.388 0.102 0.155 0.000 0.002 0.000 3/12960 940.0 0.383 0.101 0.153 0.000 0.002 0.000 3/12960 950.0 0.379 0.100 0.151 0.000 0.001 0.000 3/12960 960.0 0.375 0.099 0.150 0.000 0.001 0.000 3/12960 970.0 0.372 0.098 0.148 0.000 0.001 0.000 3/12960 980.0 0.368 0.097 0.147 0.000 0.001 0.000 3/12960 990.0 0.364 0.096 0.145 0.000 0.001 0.000 3/12960 1000.0 0.360 0.095 0.144 0.000 0.001 0.000 3/12960 Thermal conductivity related properties were written into "kappa-m1233.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:22:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|