----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 20:12:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.924507407953631 0.000000000000000 0.000000000000000 b 0.000000000000000 7.804023680000000 0.000000000000000 c -1.561012962507336 0.000000000000000 15.794811025558236 Atomic positions (fractional): *1 Al 0.75263068863549 0.86389422832667 0.85973660240771 26.982 2 Al 0.24736931136451 0.36389422832667 0.64026339759229 26.982 3 Al 0.75263068863549 0.63610577167333 0.35973660240771 26.982 4 Al 0.24736931136451 0.13610577167333 0.14026339759229 26.982 *5 Tl 0.25549548731786 0.48268653329778 0.36105571976336 204.383 6 Tl 0.25549548731786 0.01731346670222 0.86105571976336 204.383 7 Tl 0.74450451268214 0.51731346670222 0.63894428023664 204.383 8 Tl 0.74450451268214 0.98268653329778 0.13894428023664 204.383 *9 I 0.57016712041475 0.73726300327837 0.96822018859954 126.904 *10 I 0.43062812806284 0.40192149741770 0.78035599670905 126.904 11 I 0.56937187193716 0.90192149741770 0.71964400329095 126.904 *12 I 0.00776402563770 0.34313112455868 0.16509217632067 126.904 13 I 0.99223597436230 0.65686887544132 0.83490782367933 126.904 *14 I 0.86040300384458 0.15509807329829 0.91438125797330 126.904 15 I 0.42983287958525 0.23726300327837 0.53177981140046 126.904 16 I 0.99223597436230 0.84313112455868 0.33490782367933 126.904 17 I 0.42983287958525 0.26273699672163 0.03177981140046 126.904 18 I 0.00776402563770 0.15686887544132 0.66509217632067 126.904 19 I 0.43062812806284 0.09807850258230 0.28035599670905 126.904 20 I 0.57016712041475 0.76273699672163 0.46822018859954 126.904 21 I 0.13959699615542 0.84490192670171 0.08561874202670 126.904 22 I 0.86040300384458 0.34490192670171 0.41438125797330 126.904 23 I 0.13959699615542 0.65509807329829 0.58561874202670 126.904 24 I 0.56937187193716 0.59807850258230 0.21964400329094 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.924507407953631 0.000000000000000 0.000000000000000 b 0.000000000000000 7.804023680000000 0.000000000000000 c -1.561012962507336 0.000000000000000 15.794811025558236 Atomic positions (fractional): *1 Al 0.75263068863549 0.86389422832667 0.85973660240771 26.982 > 1 2 Al 0.24736931136451 0.36389422832667 0.64026339759229 26.982 > 2 3 Al 0.75263068863549 0.63610577167333 0.35973660240771 26.982 > 3 4 Al 0.24736931136451 0.13610577167333 0.14026339759229 26.982 > 4 *5 Tl 0.25549548731786 0.48268653329778 0.36105571976336 204.383 > 5 6 Tl 0.25549548731786 0.01731346670222 0.86105571976336 204.383 > 6 7 Tl 0.74450451268214 0.51731346670222 0.63894428023664 204.383 > 7 8 Tl 0.74450451268214 0.98268653329778 0.13894428023664 204.383 > 8 *9 I 0.57016712041475 0.73726300327837 0.96822018859954 126.904 > 9 *10 I 0.43062812806284 0.40192149741770 0.78035599670905 126.904 > 10 11 I 0.56937187193716 0.90192149741770 0.71964400329095 126.904 > 11 *12 I 0.00776402563770 0.34313112455868 0.16509217632067 126.904 > 12 13 I 0.99223597436230 0.65686887544132 0.83490782367933 126.904 > 13 *14 I 0.86040300384458 0.15509807329829 0.91438125797330 126.904 > 14 15 I 0.42983287958525 0.23726300327837 0.53177981140046 126.904 > 15 16 I 0.99223597436230 0.84313112455868 0.33490782367933 126.904 > 16 17 I 0.42983287958525 0.26273699672163 0.03177981140046 126.904 > 17 18 I 0.00776402563770 0.15686887544132 0.66509217632067 126.904 > 18 19 I 0.43062812806284 0.09807850258230 0.28035599670905 126.904 > 19 20 I 0.57016712041475 0.76273699672163 0.46822018859954 126.904 > 20 21 I 0.13959699615542 0.84490192670171 0.08561874202670 126.904 > 21 22 I 0.86040300384458 0.34490192670171 0.41438125797330 126.904 > 22 23 I 0.13959699615542 0.65509807329829 0.58561874202670 126.904 > 23 24 I 0.56937187193716 0.59807850258230 0.21964400329094 126.904 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.849014815907262 0.000000000000000 0.000000000000000 b 0.000000000000000 23.412071040000001 0.000000000000000 c -1.561012962507336 0.000000000000000 15.794811025558236 Atomic positions (fractional): *1 Al 0.37631534431774 0.28796474277556 0.85973660240771 26.982 > 1 2 Al 0.87631534431774 0.28796474277556 0.85973660240771 26.982 > 1 3 Al 0.37631534431774 0.62129807610889 0.85973660240771 26.982 > 1 4 Al 0.87631534431774 0.62129807610889 0.85973660240771 26.982 > 1 5 Al 0.37631534431774 0.95463140944222 0.85973660240771 26.982 > 1 6 Al 0.87631534431774 0.95463140944222 0.85973660240771 26.982 > 1 7 Al 0.12368465568226 0.12129807610889 0.64026339759229 26.982 > 2 8 Al 0.62368465568226 0.12129807610889 0.64026339759229 26.982 > 2 9 Al 0.12368465568226 0.45463140944222 0.64026339759229 26.982 > 2 10 Al 0.62368465568226 0.45463140944222 0.64026339759229 26.982 > 2 11 Al 0.12368465568226 0.78796474277556 0.64026339759229 26.982 > 2 12 Al 0.62368465568226 0.78796474277556 0.64026339759229 26.982 > 2 13 Al 0.37631534431774 0.21203525722444 0.35973660240771 26.982 > 3 14 Al 0.87631534431774 0.21203525722444 0.35973660240771 26.982 > 3 15 Al 0.37631534431774 0.54536859055778 0.35973660240771 26.982 > 3 16 Al 0.87631534431774 0.54536859055778 0.35973660240771 26.982 > 3 17 Al 0.37631534431774 0.87870192389111 0.35973660240771 26.982 > 3 18 Al 0.87631534431774 0.87870192389111 0.35973660240771 26.982 > 3 19 Al 0.12368465568226 0.04536859055778 0.14026339759229 26.982 > 4 20 Al 0.62368465568226 0.04536859055778 0.14026339759229 26.982 > 4 21 Al 0.12368465568226 0.37870192389111 0.14026339759229 26.982 > 4 22 Al 0.62368465568226 0.37870192389111 0.14026339759229 26.982 > 4 23 Al 0.12368465568226 0.71203525722444 0.14026339759229 26.982 > 4 24 Al 0.62368465568226 0.71203525722444 0.14026339759229 26.982 > 4 *25 Tl 0.12774774365893 0.16089551109926 0.36105571976336 204.383 > 5 26 Tl 0.62774774365893 0.16089551109926 0.36105571976336 204.383 > 5 27 Tl 0.12774774365893 0.49422884443259 0.36105571976336 204.383 > 5 28 Tl 0.62774774365893 0.49422884443259 0.36105571976336 204.383 > 5 29 Tl 0.12774774365893 0.82756217776593 0.36105571976336 204.383 > 5 30 Tl 0.62774774365893 0.82756217776593 0.36105571976336 204.383 > 5 31 Tl 0.12774774365893 0.00577115556741 0.86105571976336 204.383 > 6 32 Tl 0.62774774365893 0.00577115556741 0.86105571976336 204.383 > 6 33 Tl 0.12774774365893 0.33910448890074 0.86105571976336 204.383 > 6 34 Tl 0.62774774365893 0.33910448890074 0.86105571976336 204.383 > 6 35 Tl 0.12774774365893 0.67243782223407 0.86105571976336 204.383 > 6 36 Tl 0.62774774365893 0.67243782223407 0.86105571976336 204.383 > 6 37 Tl 0.37225225634107 0.17243782223407 0.63894428023664 204.383 > 7 38 Tl 0.87225225634107 0.17243782223407 0.63894428023664 204.383 > 7 39 Tl 0.37225225634107 0.50577115556741 0.63894428023664 204.383 > 7 40 Tl 0.87225225634107 0.50577115556741 0.63894428023664 204.383 > 7 41 Tl 0.37225225634107 0.83910448890074 0.63894428023664 204.383 > 7 42 Tl 0.87225225634107 0.83910448890074 0.63894428023664 204.383 > 7 43 Tl 0.37225225634107 0.32756217776593 0.13894428023664 204.383 > 8 44 Tl 0.87225225634107 0.32756217776593 0.13894428023664 204.383 > 8 45 Tl 0.37225225634107 0.66089551109926 0.13894428023664 204.383 > 8 46 Tl 0.87225225634107 0.66089551109926 0.13894428023664 204.383 > 8 47 Tl 0.37225225634107 0.99422884443259 0.13894428023664 204.383 > 8 48 Tl 0.87225225634107 0.99422884443259 0.13894428023664 204.383 > 8 *49 I 0.28508356020738 0.24575433442612 0.96822018859954 126.904 > 9 50 I 0.78508356020738 0.24575433442612 0.96822018859954 126.904 > 9 51 I 0.28508356020738 0.57908766775946 0.96822018859954 126.904 > 9 52 I 0.78508356020738 0.57908766775946 0.96822018859954 126.904 > 9 53 I 0.28508356020738 0.91242100109279 0.96822018859954 126.904 > 9 54 I 0.78508356020738 0.91242100109279 0.96822018859954 126.904 > 9 *55 I 0.21531406403142 0.13397383247257 0.78035599670905 126.904 > 10 56 I 0.71531406403142 0.13397383247257 0.78035599670905 126.904 > 10 57 I 0.21531406403142 0.46730716580590 0.78035599670905 126.904 > 10 58 I 0.71531406403142 0.46730716580590 0.78035599670905 126.904 > 10 59 I 0.21531406403142 0.80064049913923 0.78035599670905 126.904 > 10 60 I 0.71531406403142 0.80064049913923 0.78035599670905 126.904 > 10 61 I 0.28468593596858 0.30064049913923 0.71964400329095 126.904 > 11 62 I 0.78468593596858 0.30064049913923 0.71964400329095 126.904 > 11 63 I 0.28468593596858 0.63397383247257 0.71964400329095 126.904 > 11 64 I 0.78468593596858 0.63397383247257 0.71964400329095 126.904 > 11 65 I 0.28468593596858 0.96730716580590 0.71964400329095 126.904 > 11 66 I 0.78468593596858 0.96730716580590 0.71964400329095 126.904 > 11 *67 I 0.00388201281885 0.11437704151956 0.16509217632067 126.904 > 12 68 I 0.50388201281885 0.11437704151956 0.16509217632067 126.904 > 12 69 I 0.00388201281885 0.44771037485289 0.16509217632067 126.904 > 12 70 I 0.50388201281885 0.44771037485289 0.16509217632067 126.904 > 12 71 I 0.00388201281885 0.78104370818623 0.16509217632067 126.904 > 12 72 I 0.50388201281885 0.78104370818623 0.16509217632067 126.904 > 12 73 I 0.49611798718115 0.21895629181377 0.83490782367933 126.904 > 13 74 I 0.99611798718115 0.21895629181377 0.83490782367933 126.904 > 13 75 I 0.49611798718115 0.55228962514711 0.83490782367933 126.904 > 13 76 I 0.99611798718115 0.55228962514711 0.83490782367933 126.904 > 13 77 I 0.49611798718115 0.88562295848044 0.83490782367933 126.904 > 13 78 I 0.99611798718115 0.88562295848044 0.83490782367933 126.904 > 13 *79 I 0.43020150192229 0.05169935776610 0.91438125797330 126.904 > 14 80 I 0.93020150192229 0.05169935776610 0.91438125797330 126.904 > 14 81 I 0.43020150192229 0.38503269109943 0.91438125797330 126.904 > 14 82 I 0.93020150192229 0.38503269109943 0.91438125797330 126.904 > 14 83 I 0.43020150192229 0.71836602443276 0.91438125797330 126.904 > 14 84 I 0.93020150192229 0.71836602443276 0.91438125797330 126.904 > 14 85 I 0.21491643979263 0.07908766775946 0.53177981140046 126.904 > 15 86 I 0.71491643979262 0.07908766775946 0.53177981140046 126.904 > 15 87 I 0.21491643979263 0.41242100109279 0.53177981140046 126.904 > 15 88 I 0.71491643979262 0.41242100109279 0.53177981140046 126.904 > 15 89 I 0.21491643979263 0.74575433442612 0.53177981140046 126.904 > 15 90 I 0.71491643979262 0.74575433442612 0.53177981140046 126.904 > 15 91 I 0.49611798718115 0.28104370818623 0.33490782367933 126.904 > 16 92 I 0.99611798718115 0.28104370818623 0.33490782367933 126.904 > 16 93 I 0.49611798718115 0.61437704151956 0.33490782367933 126.904 > 16 94 I 0.99611798718115 0.61437704151956 0.33490782367933 126.904 > 16 95 I 0.49611798718115 0.94771037485289 0.33490782367933 126.904 > 16 96 I 0.99611798718115 0.94771037485289 0.33490782367933 126.904 > 16 97 I 0.21491643979263 0.08757899890721 0.03177981140046 126.904 > 17 98 I 0.71491643979262 0.08757899890721 0.03177981140046 126.904 > 17 99 I 0.21491643979263 0.42091233224054 0.03177981140046 126.904 > 17 100 I 0.71491643979262 0.42091233224054 0.03177981140046 126.904 > 17 101 I 0.21491643979263 0.75424566557388 0.03177981140046 126.904 > 17 102 I 0.71491643979262 0.75424566557388 0.03177981140046 126.904 > 17 103 I 0.00388201281885 0.05228962514711 0.66509217632067 126.904 > 18 104 I 0.50388201281885 0.05228962514711 0.66509217632067 126.904 > 18 105 I 0.00388201281885 0.38562295848044 0.66509217632067 126.904 > 18 106 I 0.50388201281885 0.38562295848044 0.66509217632067 126.904 > 18 107 I 0.00388201281885 0.71895629181377 0.66509217632067 126.904 > 18 108 I 0.50388201281885 0.71895629181377 0.66509217632067 126.904 > 18 109 I 0.21531406403142 0.03269283419410 0.28035599670905 126.904 > 19 110 I 0.71531406403142 0.03269283419410 0.28035599670905 126.904 > 19 111 I 0.21531406403142 0.36602616752743 0.28035599670905 126.904 > 19 112 I 0.71531406403142 0.36602616752743 0.28035599670905 126.904 > 19 113 I 0.21531406403142 0.69935950086077 0.28035599670905 126.904 > 19 114 I 0.71531406403142 0.69935950086077 0.28035599670905 126.904 > 19 115 I 0.28508356020738 0.25424566557388 0.46822018859954 126.904 > 20 116 I 0.78508356020738 0.25424566557388 0.46822018859954 126.904 > 20 117 I 0.28508356020738 0.58757899890721 0.46822018859954 126.904 > 20 118 I 0.78508356020738 0.58757899890721 0.46822018859954 126.904 > 20 119 I 0.28508356020738 0.92091233224054 0.46822018859954 126.904 > 20 120 I 0.78508356020738 0.92091233224054 0.46822018859954 126.904 > 20 121 I 0.06979849807771 0.28163397556724 0.08561874202670 126.904 > 21 122 I 0.56979849807771 0.28163397556724 0.08561874202670 126.904 > 21 123 I 0.06979849807771 0.61496730890057 0.08561874202670 126.904 > 21 124 I 0.56979849807771 0.61496730890057 0.08561874202670 126.904 > 21 125 I 0.06979849807771 0.94830064223390 0.08561874202670 126.904 > 21 126 I 0.56979849807771 0.94830064223390 0.08561874202670 126.904 > 21 127 I 0.43020150192229 0.11496730890057 0.41438125797330 126.904 > 22 128 I 0.93020150192229 0.11496730890057 0.41438125797330 126.904 > 22 129 I 0.43020150192229 0.44830064223390 0.41438125797330 126.904 > 22 130 I 0.93020150192229 0.44830064223390 0.41438125797330 126.904 > 22 131 I 0.43020150192229 0.78163397556724 0.41438125797330 126.904 > 22 132 I 0.93020150192229 0.78163397556724 0.41438125797330 126.904 > 22 133 I 0.06979849807771 0.21836602443276 0.58561874202670 126.904 > 23 134 I 0.56979849807771 0.21836602443276 0.58561874202670 126.904 > 23 135 I 0.06979849807771 0.55169935776610 0.58561874202670 126.904 > 23 136 I 0.56979849807771 0.55169935776610 0.58561874202670 126.904 > 23 137 I 0.06979849807771 0.88503269109943 0.58561874202670 126.904 > 23 138 I 0.56979849807771 0.88503269109943 0.58561874202670 126.904 > 23 139 I 0.28468593596858 0.19935950086077 0.21964400329094 126.904 > 24 140 I 0.78468593596858 0.19935950086077 0.21964400329094 126.904 > 24 141 I 0.28468593596858 0.53269283419410 0.21964400329094 126.904 > 24 142 I 0.78468593596858 0.53269283419410 0.21964400329094 126.904 > 24 143 I 0.28468593596858 0.86602616752743 0.21964400329094 126.904 > 24 144 I 0.78468593596858 0.86602616752743 0.21964400329094 126.904 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6505143 0.0000000 -0.0776582 0.0000000 4.2155176 0.0000000 -0.0776573 0.0000000 4.6354796 -------------------------- Born effective charges -------------------------- 1 Al 2.4970016 0.1983898 -0.0017443 0.0383445 1.8257265 0.2094682 -0.2277866 0.1795610 2.4554058 2 Al 2.4970016 -0.1983898 -0.0017443 -0.0383445 1.8257265 -0.2094682 -0.2277866 -0.1795610 2.4554058 3 Al 2.4970016 -0.1983898 -0.0017443 -0.0383445 1.8257265 -0.2094682 -0.2277866 -0.1795610 2.4554058 4 Al 2.4970016 0.1983898 -0.0017443 0.0383445 1.8257265 0.2094682 -0.2277866 0.1795610 2.4554058 5 Tl 2.2554975 -0.1038248 -0.0611116 -0.0494976 1.5942448 0.1696968 0.0525802 0.0562187 1.9610324 6 Tl 2.2554975 0.1038248 -0.0611116 0.0494976 1.5942448 -0.1696968 0.0525802 -0.0562187 1.9610324 7 Tl 2.2554975 -0.1038248 -0.0611116 -0.0494976 1.5942448 0.1696968 0.0525802 0.0562187 1.9610324 8 Tl 2.2554975 0.1038248 -0.0611116 0.0494976 1.5942448 -0.1696968 0.0525802 -0.0562187 1.9610324 9 I -1.1018474 -0.1941917 0.1373016 -0.0851149 -0.6616909 0.0753541 0.2322290 0.1491428 -1.4829761 10 I -1.1329994 -0.2787640 -0.0531237 -0.2837504 -0.6619848 0.2104465 -0.0727706 0.1741929 -1.4567917 11 I -1.1329994 0.2787640 -0.0531237 0.2837504 -0.6619848 -0.2104465 -0.0727706 -0.1741929 -1.4567917 12 I -1.2666876 0.0851704 -0.0930260 0.0314926 -1.0825098 -0.3158526 -0.0693954 -0.4385545 -0.7339756 13 I -1.2666876 0.0851704 -0.0930260 0.0314926 -1.0825098 -0.3158526 -0.0693954 -0.4385545 -0.7339756 14 I -1.2509647 -0.2282861 0.0717041 -0.1631283 -1.0137859 -0.2801423 0.0851434 -0.3482336 -0.7426947 15 I -1.1018474 0.1941917 0.1373016 0.0851149 -0.6616909 -0.0753541 0.2322290 -0.1491428 -1.4829761 16 I -1.2666876 -0.0851704 -0.0930260 -0.0314926 -1.0825098 0.3158526 -0.0693954 0.4385545 -0.7339756 17 I -1.1018474 -0.1941917 0.1373016 -0.0851149 -0.6616909 0.0753541 0.2322290 0.1491428 -1.4829761 18 I -1.2666876 -0.0851704 -0.0930260 -0.0314926 -1.0825098 0.3158526 -0.0693954 0.4385545 -0.7339756 19 I -1.1329994 0.2787640 -0.0531237 0.2837504 -0.6619848 -0.2104465 -0.0727706 -0.1741929 -1.4567917 20 I -1.1018474 0.1941917 0.1373016 0.0851149 -0.6616909 -0.0753541 0.2322290 -0.1491428 -1.4829761 21 I -1.2509647 -0.2282861 0.0717041 -0.1631283 -1.0137859 -0.2801423 0.0851434 -0.3482336 -0.7426947 22 I -1.2509647 0.2282861 0.0717041 0.1631283 -1.0137859 0.2801423 0.0851434 0.3482336 -0.7426947 23 I -1.2509647 0.2282861 0.0717041 0.1631283 -1.0137859 0.2801423 0.0851434 0.3482336 -0.7426947 24 I -1.1329994 -0.2787640 -0.0531237 -0.2837504 -0.6619848 0.2104465 -0.0727706 0.1741929 -1.4567917 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4032 Number of blocks in projector: 4032 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: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 864 / 864 (1) 353 eigenvectors found. (1) Complementary block size: 23 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 864 / 864 (1) 353 eigenvectors found. (1) Complementary block size: 23 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 239 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 489 eigenvectors found. (1) Block: 864 / 864 (1) 357 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 480 Use standard eigh solver. Tree of FC basis block matrices: - (4032, 3979), data: False |-- (480, 474), data: True |-- (480, 474), data: True |-- (480, 474), data: True |-- (864, 853), data: False |-- (864, 7), data: (864, 18) @ (18, 7) |-- (364, 357), data: True |-- (500, 489), data: False |-- (500, 11), data: (500, 22) @ (22, 11) |-- (250, 239), data: True |-- (250, 239), data: True |-- (864, 852), data: False |-- (864, 11), data: (864, 23) @ (23, 11) |-- (364, 353), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (864, 852), data: False |-- (864, 11), data: (864, 23) @ (23, 11) |-- (364, 353), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 720 - Time: 1.421 Solver_block: 200 / 720 - Time: 1.284 Solver_block: 300 / 720 - Time: 1.281 Solver_block: 400 / 720 - Time: 1.282 Solver_block: 500 / 720 - Time: 1.279 Solver_block: 600 / 720 - Time: 1.279 Solver_block: 700 / 720 - Time: 1.278 Solver_block: 720 / 720 - Time: 0.404 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 9.730 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4032 Number of blocks in projector: 4032 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: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 864 / 864 (1) 353 eigenvectors found. (1) Complementary block size: 23 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 864 / 864 (1) 353 eigenvectors found. (1) Complementary block size: 23 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 239 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 489 eigenvectors found. (1) Block: 864 / 864 (1) 357 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 480 Use standard eigh solver. Tree of FC basis block matrices: - (4032, 3979), data: False |-- (480, 474), data: True |-- (480, 474), data: True |-- (480, 474), data: True |-- (864, 853), data: False |-- (864, 7), data: (864, 18) @ (18, 7) |-- (364, 357), data: True |-- (500, 489), data: False |-- (500, 11), data: (500, 22) @ (22, 11) |-- (250, 239), data: True |-- (250, 239), data: True |-- (864, 852), data: False |-- (864, 11), data: (864, 23) @ (23, 11) |-- (364, 353), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (864, 852), data: False |-- (864, 11), data: (864, 23) @ (23, 11) |-- (364, 353), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) 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 20:13:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:13:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.924507407953631 0.000000000000000 0.000000000000000 b 0.000000000000000 7.804023680000000 0.000000000000000 c -1.561012962507336 0.000000000000000 15.794811025558236 Atomic positions (fractional): 1 Al 0.75263068863549 0.86389422832667 0.85973660240771 26.982 2 Al 0.24736931136451 0.36389422832667 0.64026339759229 26.982 3 Al 0.75263068863549 0.63610577167333 0.35973660240771 26.982 4 Al 0.24736931136451 0.13610577167333 0.14026339759229 26.982 5 Tl 0.25549548731786 0.48268653329778 0.36105571976336 204.383 6 Tl 0.25549548731786 0.01731346670222 0.86105571976336 204.383 7 Tl 0.74450451268214 0.51731346670222 0.63894428023664 204.383 8 Tl 0.74450451268214 0.98268653329778 0.13894428023664 204.383 9 I 0.57016712041475 0.73726300327837 0.96822018859954 126.904 10 I 0.43062812806284 0.40192149741770 0.78035599670905 126.904 11 I 0.56937187193716 0.90192149741770 0.71964400329095 126.904 12 I 0.00776402563770 0.34313112455868 0.16509217632067 126.904 13 I 0.99223597436230 0.65686887544132 0.83490782367933 126.904 14 I 0.86040300384458 0.15509807329829 0.91438125797330 126.904 15 I 0.42983287958525 0.23726300327837 0.53177981140046 126.904 16 I 0.99223597436230 0.84313112455868 0.33490782367933 126.904 17 I 0.42983287958525 0.26273699672163 0.03177981140046 126.904 18 I 0.00776402563770 0.15686887544132 0.66509217632067 126.904 19 I 0.43062812806284 0.09807850258230 0.28035599670905 126.904 20 I 0.57016712041475 0.76273699672163 0.46822018859954 126.904 21 I 0.13959699615542 0.84490192670171 0.08561874202670 126.904 22 I 0.86040300384458 0.34490192670171 0.41438125797330 126.904 23 I 0.13959699615542 0.65509807329829 0.58561874202670 126.904 24 I 0.56937187193716 0.59807850258230 0.21964400329094 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.849014815907262 0.000000000000000 0.000000000000000 b 0.000000000000000 23.412071040000001 0.000000000000000 c -1.561012962507336 0.000000000000000 15.794811025558236 Atomic positions (fractional): 1 Al 0.37631534431774 0.28796474277556 0.85973660240771 26.982 > 1 2 Al 0.87631534431774 0.28796474277556 0.85973660240771 26.982 > 1 3 Al 0.37631534431774 0.62129807610889 0.85973660240771 26.982 > 1 4 Al 0.87631534431774 0.62129807610889 0.85973660240771 26.982 > 1 5 Al 0.37631534431774 0.95463140944222 0.85973660240771 26.982 > 1 6 Al 0.87631534431774 0.95463140944222 0.85973660240771 26.982 > 1 7 Al 0.12368465568226 0.12129807610889 0.64026339759229 26.982 > 7 8 Al 0.62368465568226 0.12129807610889 0.64026339759229 26.982 > 7 9 Al 0.12368465568226 0.45463140944222 0.64026339759229 26.982 > 7 10 Al 0.62368465568226 0.45463140944222 0.64026339759229 26.982 > 7 11 Al 0.12368465568226 0.78796474277556 0.64026339759229 26.982 > 7 12 Al 0.62368465568226 0.78796474277556 0.64026339759229 26.982 > 7 13 Al 0.37631534431774 0.21203525722444 0.35973660240771 26.982 > 13 14 Al 0.87631534431774 0.21203525722444 0.35973660240771 26.982 > 13 15 Al 0.37631534431774 0.54536859055778 0.35973660240771 26.982 > 13 16 Al 0.87631534431774 0.54536859055778 0.35973660240771 26.982 > 13 17 Al 0.37631534431774 0.87870192389111 0.35973660240771 26.982 > 13 18 Al 0.87631534431774 0.87870192389111 0.35973660240771 26.982 > 13 19 Al 0.12368465568226 0.04536859055778 0.14026339759229 26.982 > 19 20 Al 0.62368465568226 0.04536859055778 0.14026339759229 26.982 > 19 21 Al 0.12368465568226 0.37870192389111 0.14026339759229 26.982 > 19 22 Al 0.62368465568226 0.37870192389111 0.14026339759229 26.982 > 19 23 Al 0.12368465568226 0.71203525722444 0.14026339759229 26.982 > 19 24 Al 0.62368465568226 0.71203525722444 0.14026339759229 26.982 > 19 25 Tl 0.12774774365893 0.16089551109926 0.36105571976336 204.383 > 25 26 Tl 0.62774774365893 0.16089551109926 0.36105571976336 204.383 > 25 27 Tl 0.12774774365893 0.49422884443259 0.36105571976336 204.383 > 25 28 Tl 0.62774774365893 0.49422884443259 0.36105571976336 204.383 > 25 29 Tl 0.12774774365893 0.82756217776593 0.36105571976336 204.383 > 25 30 Tl 0.62774774365893 0.82756217776593 0.36105571976336 204.383 > 25 31 Tl 0.12774774365893 0.00577115556741 0.86105571976336 204.383 > 31 32 Tl 0.62774774365893 0.00577115556741 0.86105571976336 204.383 > 31 33 Tl 0.12774774365893 0.33910448890074 0.86105571976336 204.383 > 31 34 Tl 0.62774774365893 0.33910448890074 0.86105571976336 204.383 > 31 35 Tl 0.12774774365893 0.67243782223407 0.86105571976336 204.383 > 31 36 Tl 0.62774774365893 0.67243782223407 0.86105571976336 204.383 > 31 37 Tl 0.37225225634107 0.17243782223407 0.63894428023664 204.383 > 37 38 Tl 0.87225225634107 0.17243782223407 0.63894428023664 204.383 > 37 39 Tl 0.37225225634107 0.50577115556741 0.63894428023664 204.383 > 37 40 Tl 0.87225225634107 0.50577115556741 0.63894428023664 204.383 > 37 41 Tl 0.37225225634107 0.83910448890074 0.63894428023664 204.383 > 37 42 Tl 0.87225225634107 0.83910448890074 0.63894428023664 204.383 > 37 43 Tl 0.37225225634107 0.32756217776593 0.13894428023664 204.383 > 43 44 Tl 0.87225225634107 0.32756217776593 0.13894428023664 204.383 > 43 45 Tl 0.37225225634107 0.66089551109926 0.13894428023664 204.383 > 43 46 Tl 0.87225225634107 0.66089551109926 0.13894428023664 204.383 > 43 47 Tl 0.37225225634107 0.99422884443259 0.13894428023664 204.383 > 43 48 Tl 0.87225225634107 0.99422884443259 0.13894428023664 204.383 > 43 49 I 0.28508356020738 0.24575433442612 0.96822018859954 126.904 > 49 50 I 0.78508356020738 0.24575433442612 0.96822018859954 126.904 > 49 51 I 0.28508356020738 0.57908766775946 0.96822018859954 126.904 > 49 52 I 0.78508356020738 0.57908766775946 0.96822018859954 126.904 > 49 53 I 0.28508356020738 0.91242100109279 0.96822018859954 126.904 > 49 54 I 0.78508356020738 0.91242100109279 0.96822018859954 126.904 > 49 55 I 0.21531406403142 0.13397383247257 0.78035599670905 126.904 > 55 56 I 0.71531406403142 0.13397383247257 0.78035599670905 126.904 > 55 57 I 0.21531406403142 0.46730716580590 0.78035599670905 126.904 > 55 58 I 0.71531406403142 0.46730716580590 0.78035599670905 126.904 > 55 59 I 0.21531406403142 0.80064049913923 0.78035599670905 126.904 > 55 60 I 0.71531406403142 0.80064049913923 0.78035599670905 126.904 > 55 61 I 0.28468593596858 0.30064049913923 0.71964400329095 126.904 > 61 62 I 0.78468593596858 0.30064049913923 0.71964400329095 126.904 > 61 63 I 0.28468593596858 0.63397383247257 0.71964400329095 126.904 > 61 64 I 0.78468593596858 0.63397383247257 0.71964400329095 126.904 > 61 65 I 0.28468593596858 0.96730716580590 0.71964400329095 126.904 > 61 66 I 0.78468593596858 0.96730716580590 0.71964400329095 126.904 > 61 67 I 0.00388201281885 0.11437704151956 0.16509217632067 126.904 > 67 68 I 0.50388201281885 0.11437704151956 0.16509217632067 126.904 > 67 69 I 0.00388201281885 0.44771037485289 0.16509217632067 126.904 > 67 70 I 0.50388201281885 0.44771037485289 0.16509217632067 126.904 > 67 71 I 0.00388201281885 0.78104370818623 0.16509217632067 126.904 > 67 72 I 0.50388201281885 0.78104370818623 0.16509217632067 126.904 > 67 73 I 0.49611798718115 0.21895629181377 0.83490782367933 126.904 > 73 74 I 0.99611798718115 0.21895629181377 0.83490782367933 126.904 > 73 75 I 0.49611798718115 0.55228962514711 0.83490782367933 126.904 > 73 76 I 0.99611798718115 0.55228962514711 0.83490782367933 126.904 > 73 77 I 0.49611798718115 0.88562295848044 0.83490782367933 126.904 > 73 78 I 0.99611798718115 0.88562295848044 0.83490782367933 126.904 > 73 79 I 0.43020150192229 0.05169935776610 0.91438125797330 126.904 > 79 80 I 0.93020150192229 0.05169935776610 0.91438125797330 126.904 > 79 81 I 0.43020150192229 0.38503269109943 0.91438125797330 126.904 > 79 82 I 0.93020150192229 0.38503269109943 0.91438125797330 126.904 > 79 83 I 0.43020150192229 0.71836602443276 0.91438125797330 126.904 > 79 84 I 0.93020150192229 0.71836602443276 0.91438125797330 126.904 > 79 85 I 0.21491643979263 0.07908766775946 0.53177981140046 126.904 > 85 86 I 0.71491643979262 0.07908766775946 0.53177981140046 126.904 > 85 87 I 0.21491643979263 0.41242100109279 0.53177981140046 126.904 > 85 88 I 0.71491643979262 0.41242100109279 0.53177981140046 126.904 > 85 89 I 0.21491643979263 0.74575433442612 0.53177981140046 126.904 > 85 90 I 0.71491643979262 0.74575433442612 0.53177981140046 126.904 > 85 91 I 0.49611798718115 0.28104370818623 0.33490782367933 126.904 > 91 92 I 0.99611798718115 0.28104370818623 0.33490782367933 126.904 > 91 93 I 0.49611798718115 0.61437704151956 0.33490782367933 126.904 > 91 94 I 0.99611798718115 0.61437704151956 0.33490782367933 126.904 > 91 95 I 0.49611798718115 0.94771037485289 0.33490782367933 126.904 > 91 96 I 0.99611798718115 0.94771037485289 0.33490782367933 126.904 > 91 97 I 0.21491643979263 0.08757899890721 0.03177981140046 126.904 > 97 98 I 0.71491643979262 0.08757899890721 0.03177981140046 126.904 > 97 99 I 0.21491643979263 0.42091233224054 0.03177981140046 126.904 > 97 100 I 0.71491643979262 0.42091233224054 0.03177981140046 126.904 > 97 101 I 0.21491643979263 0.75424566557388 0.03177981140046 126.904 > 97 102 I 0.71491643979262 0.75424566557388 0.03177981140046 126.904 > 97 103 I 0.00388201281885 0.05228962514711 0.66509217632067 126.904 > 103 104 I 0.50388201281885 0.05228962514711 0.66509217632067 126.904 > 103 105 I 0.00388201281885 0.38562295848044 0.66509217632067 126.904 > 103 106 I 0.50388201281885 0.38562295848044 0.66509217632067 126.904 > 103 107 I 0.00388201281885 0.71895629181377 0.66509217632067 126.904 > 103 108 I 0.50388201281885 0.71895629181377 0.66509217632067 126.904 > 103 109 I 0.21531406403142 0.03269283419410 0.28035599670905 126.904 > 109 110 I 0.71531406403142 0.03269283419410 0.28035599670905 126.904 > 109 111 I 0.21531406403142 0.36602616752743 0.28035599670905 126.904 > 109 112 I 0.71531406403142 0.36602616752743 0.28035599670905 126.904 > 109 113 I 0.21531406403142 0.69935950086077 0.28035599670905 126.904 > 109 114 I 0.71531406403142 0.69935950086077 0.28035599670905 126.904 > 109 115 I 0.28508356020738 0.25424566557388 0.46822018859954 126.904 > 115 116 I 0.78508356020738 0.25424566557388 0.46822018859954 126.904 > 115 117 I 0.28508356020738 0.58757899890721 0.46822018859954 126.904 > 115 118 I 0.78508356020738 0.58757899890721 0.46822018859954 126.904 > 115 119 I 0.28508356020738 0.92091233224054 0.46822018859954 126.904 > 115 120 I 0.78508356020738 0.92091233224054 0.46822018859954 126.904 > 115 121 I 0.06979849807771 0.28163397556724 0.08561874202670 126.904 > 121 122 I 0.56979849807771 0.28163397556724 0.08561874202670 126.904 > 121 123 I 0.06979849807771 0.61496730890057 0.08561874202670 126.904 > 121 124 I 0.56979849807771 0.61496730890057 0.08561874202670 126.904 > 121 125 I 0.06979849807771 0.94830064223390 0.08561874202670 126.904 > 121 126 I 0.56979849807771 0.94830064223390 0.08561874202670 126.904 > 121 127 I 0.43020150192229 0.11496730890057 0.41438125797330 126.904 > 127 128 I 0.93020150192229 0.11496730890057 0.41438125797330 126.904 > 127 129 I 0.43020150192229 0.44830064223390 0.41438125797330 126.904 > 127 130 I 0.93020150192229 0.44830064223390 0.41438125797330 126.904 > 127 131 I 0.43020150192229 0.78163397556724 0.41438125797330 126.904 > 127 132 I 0.93020150192229 0.78163397556724 0.41438125797330 126.904 > 127 133 I 0.06979849807771 0.21836602443276 0.58561874202670 126.904 > 133 134 I 0.56979849807771 0.21836602443276 0.58561874202670 126.904 > 133 135 I 0.06979849807771 0.55169935776610 0.58561874202670 126.904 > 133 136 I 0.56979849807771 0.55169935776610 0.58561874202670 126.904 > 133 137 I 0.06979849807771 0.88503269109943 0.58561874202670 126.904 > 133 138 I 0.56979849807771 0.88503269109943 0.58561874202670 126.904 > 133 139 I 0.28468593596858 0.19935950086077 0.21964400329094 126.904 > 139 140 I 0.78468593596858 0.19935950086077 0.21964400329094 126.904 > 139 141 I 0.28468593596858 0.53269283419410 0.21964400329094 126.904 > 139 142 I 0.78468593596858 0.53269283419410 0.21964400329094 126.904 > 139 143 I 0.28468593596858 0.86602616752743 0.21964400329094 126.904 > 139 144 I 0.78468593596858 0.86602616752743 0.21964400329094 126.904 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6505143 0.0000000 -0.0776582 0.0000000 4.2155176 0.0000000 -0.0776573 0.0000000 4.6354796 -------------------------- Born effective charges -------------------------- 1 Al 2.4970016 0.1983898 -0.0017443 0.0383445 1.8257265 0.2094682 -0.2277866 0.1795610 2.4554058 2 Al 2.4970016 -0.1983898 -0.0017443 -0.0383445 1.8257265 -0.2094682 -0.2277866 -0.1795610 2.4554058 3 Al 2.4970016 -0.1983898 -0.0017443 -0.0383445 1.8257265 -0.2094682 -0.2277866 -0.1795610 2.4554058 4 Al 2.4970016 0.1983898 -0.0017443 0.0383445 1.8257265 0.2094682 -0.2277866 0.1795610 2.4554058 5 Tl 2.2554975 -0.1038248 -0.0611116 -0.0494976 1.5942448 0.1696968 0.0525802 0.0562187 1.9610324 6 Tl 2.2554975 0.1038248 -0.0611116 0.0494976 1.5942448 -0.1696968 0.0525802 -0.0562187 1.9610324 7 Tl 2.2554975 -0.1038248 -0.0611116 -0.0494976 1.5942448 0.1696968 0.0525802 0.0562187 1.9610324 8 Tl 2.2554975 0.1038248 -0.0611116 0.0494976 1.5942448 -0.1696968 0.0525802 -0.0562187 1.9610324 9 I -1.1018474 -0.1941917 0.1373016 -0.0851149 -0.6616909 0.0753541 0.2322290 0.1491428 -1.4829761 10 I -1.1329994 -0.2787640 -0.0531237 -0.2837504 -0.6619848 0.2104465 -0.0727706 0.1741929 -1.4567917 11 I -1.1329994 0.2787640 -0.0531237 0.2837504 -0.6619848 -0.2104465 -0.0727706 -0.1741929 -1.4567917 12 I -1.2666876 0.0851704 -0.0930260 0.0314926 -1.0825098 -0.3158526 -0.0693954 -0.4385545 -0.7339756 13 I -1.2666876 0.0851704 -0.0930260 0.0314926 -1.0825098 -0.3158526 -0.0693954 -0.4385545 -0.7339756 14 I -1.2509647 -0.2282861 0.0717041 -0.1631283 -1.0137859 -0.2801423 0.0851434 -0.3482336 -0.7426947 15 I -1.1018474 0.1941917 0.1373016 0.0851149 -0.6616909 -0.0753541 0.2322290 -0.1491428 -1.4829761 16 I -1.2666876 -0.0851704 -0.0930260 -0.0314926 -1.0825098 0.3158526 -0.0693954 0.4385545 -0.7339756 17 I -1.1018474 -0.1941917 0.1373016 -0.0851149 -0.6616909 0.0753541 0.2322290 0.1491428 -1.4829761 18 I -1.2666876 -0.0851704 -0.0930260 -0.0314926 -1.0825098 0.3158526 -0.0693954 0.4385545 -0.7339756 19 I -1.1329994 0.2787640 -0.0531237 0.2837504 -0.6619848 -0.2104465 -0.0727706 -0.1741929 -1.4567917 20 I -1.1018474 0.1941917 0.1373016 0.0851149 -0.6616909 -0.0753541 0.2322290 -0.1491428 -1.4829761 21 I -1.2509647 -0.2282861 0.0717041 -0.1631283 -1.0137859 -0.2801423 0.0851434 -0.3482336 -0.7426947 22 I -1.2509647 0.2282861 0.0717041 0.1631283 -1.0137859 0.2801423 0.0851434 0.3482336 -0.7426947 23 I -1.2509647 0.2282861 0.0717041 0.1631283 -1.0137859 0.2801423 0.0851434 0.3482336 -0.7426947 24 I -1.1329994 -0.2787640 -0.0531237 -0.2837504 -0.6619848 0.2104465 -0.0727706 0.1741929 -1.4567917 ---------------------------------------------------------------------------- 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] [-0.0010 0.0000 0.0100] [ 0.0010 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] [-0.0010 0.0000 0.0100] [ 0.0010 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] [-0.0010 0.0000 0.0100] [ 0.0010 0.0000 -0.0100] Computing fc3[ 55, 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] [-0.0010 0.0000 0.0100] [ 0.0010 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] [-0.0010 0.0000 0.0100] [ 0.0010 0.0000 -0.0100] Computing fc3[ 79, 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] [-0.0010 0.0000 0.0100] [ 0.0010 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 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:14:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:14:05]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.924507407953631 0.000000000000000 0.000000000000000 b 0.000000000000000 7.804023680000000 0.000000000000000 c -1.561012962507336 0.000000000000000 15.794811025558236 Atomic positions (fractional): 1 Al 0.75263068863549 0.86389422832667 0.85973660240771 26.982 2 Al 0.24736931136451 0.36389422832667 0.64026339759229 26.982 3 Al 0.75263068863549 0.63610577167333 0.35973660240771 26.982 4 Al 0.24736931136451 0.13610577167333 0.14026339759229 26.982 5 Tl 0.25549548731786 0.48268653329778 0.36105571976336 204.383 6 Tl 0.25549548731786 0.01731346670222 0.86105571976336 204.383 7 Tl 0.74450451268214 0.51731346670222 0.63894428023664 204.383 8 Tl 0.74450451268214 0.98268653329778 0.13894428023664 204.383 9 I 0.57016712041475 0.73726300327837 0.96822018859954 126.904 10 I 0.43062812806284 0.40192149741770 0.78035599670905 126.904 11 I 0.56937187193716 0.90192149741770 0.71964400329095 126.904 12 I 0.00776402563770 0.34313112455868 0.16509217632067 126.904 13 I 0.99223597436230 0.65686887544132 0.83490782367933 126.904 14 I 0.86040300384458 0.15509807329829 0.91438125797330 126.904 15 I 0.42983287958525 0.23726300327837 0.53177981140046 126.904 16 I 0.99223597436230 0.84313112455868 0.33490782367933 126.904 17 I 0.42983287958525 0.26273699672163 0.03177981140046 126.904 18 I 0.00776402563770 0.15686887544132 0.66509217632067 126.904 19 I 0.43062812806284 0.09807850258230 0.28035599670905 126.904 20 I 0.57016712041475 0.76273699672163 0.46822018859954 126.904 21 I 0.13959699615542 0.84490192670171 0.08561874202670 126.904 22 I 0.86040300384458 0.34490192670171 0.41438125797330 126.904 23 I 0.13959699615542 0.65509807329829 0.58561874202670 126.904 24 I 0.56937187193716 0.59807850258230 0.21964400329094 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.849014815907262 0.000000000000000 0.000000000000000 b 0.000000000000000 23.412071040000001 0.000000000000000 c -1.561012962507336 0.000000000000000 15.794811025558236 Atomic positions (fractional): 1 Al 0.37631534431774 0.28796474277556 0.85973660240771 26.982 > 1 2 Al 0.87631534431774 0.28796474277556 0.85973660240771 26.982 > 1 3 Al 0.37631534431774 0.62129807610889 0.85973660240771 26.982 > 1 4 Al 0.87631534431774 0.62129807610889 0.85973660240771 26.982 > 1 5 Al 0.37631534431774 0.95463140944222 0.85973660240771 26.982 > 1 6 Al 0.87631534431774 0.95463140944222 0.85973660240771 26.982 > 1 7 Al 0.12368465568226 0.12129807610889 0.64026339759229 26.982 > 7 8 Al 0.62368465568226 0.12129807610889 0.64026339759229 26.982 > 7 9 Al 0.12368465568226 0.45463140944222 0.64026339759229 26.982 > 7 10 Al 0.62368465568226 0.45463140944222 0.64026339759229 26.982 > 7 11 Al 0.12368465568226 0.78796474277556 0.64026339759229 26.982 > 7 12 Al 0.62368465568226 0.78796474277556 0.64026339759229 26.982 > 7 13 Al 0.37631534431774 0.21203525722444 0.35973660240771 26.982 > 13 14 Al 0.87631534431774 0.21203525722444 0.35973660240771 26.982 > 13 15 Al 0.37631534431774 0.54536859055778 0.35973660240771 26.982 > 13 16 Al 0.87631534431774 0.54536859055778 0.35973660240771 26.982 > 13 17 Al 0.37631534431774 0.87870192389111 0.35973660240771 26.982 > 13 18 Al 0.87631534431774 0.87870192389111 0.35973660240771 26.982 > 13 19 Al 0.12368465568226 0.04536859055778 0.14026339759229 26.982 > 19 20 Al 0.62368465568226 0.04536859055778 0.14026339759229 26.982 > 19 21 Al 0.12368465568226 0.37870192389111 0.14026339759229 26.982 > 19 22 Al 0.62368465568226 0.37870192389111 0.14026339759229 26.982 > 19 23 Al 0.12368465568226 0.71203525722444 0.14026339759229 26.982 > 19 24 Al 0.62368465568226 0.71203525722444 0.14026339759229 26.982 > 19 25 Tl 0.12774774365893 0.16089551109926 0.36105571976336 204.383 > 25 26 Tl 0.62774774365893 0.16089551109926 0.36105571976336 204.383 > 25 27 Tl 0.12774774365893 0.49422884443259 0.36105571976336 204.383 > 25 28 Tl 0.62774774365893 0.49422884443259 0.36105571976336 204.383 > 25 29 Tl 0.12774774365893 0.82756217776593 0.36105571976336 204.383 > 25 30 Tl 0.62774774365893 0.82756217776593 0.36105571976336 204.383 > 25 31 Tl 0.12774774365893 0.00577115556741 0.86105571976336 204.383 > 31 32 Tl 0.62774774365893 0.00577115556741 0.86105571976336 204.383 > 31 33 Tl 0.12774774365893 0.33910448890074 0.86105571976336 204.383 > 31 34 Tl 0.62774774365893 0.33910448890074 0.86105571976336 204.383 > 31 35 Tl 0.12774774365893 0.67243782223407 0.86105571976336 204.383 > 31 36 Tl 0.62774774365893 0.67243782223407 0.86105571976336 204.383 > 31 37 Tl 0.37225225634107 0.17243782223407 0.63894428023664 204.383 > 37 38 Tl 0.87225225634107 0.17243782223407 0.63894428023664 204.383 > 37 39 Tl 0.37225225634107 0.50577115556741 0.63894428023664 204.383 > 37 40 Tl 0.87225225634107 0.50577115556741 0.63894428023664 204.383 > 37 41 Tl 0.37225225634107 0.83910448890074 0.63894428023664 204.383 > 37 42 Tl 0.87225225634107 0.83910448890074 0.63894428023664 204.383 > 37 43 Tl 0.37225225634107 0.32756217776593 0.13894428023664 204.383 > 43 44 Tl 0.87225225634107 0.32756217776593 0.13894428023664 204.383 > 43 45 Tl 0.37225225634107 0.66089551109926 0.13894428023664 204.383 > 43 46 Tl 0.87225225634107 0.66089551109926 0.13894428023664 204.383 > 43 47 Tl 0.37225225634107 0.99422884443259 0.13894428023664 204.383 > 43 48 Tl 0.87225225634107 0.99422884443259 0.13894428023664 204.383 > 43 49 I 0.28508356020738 0.24575433442612 0.96822018859954 126.904 > 49 50 I 0.78508356020738 0.24575433442612 0.96822018859954 126.904 > 49 51 I 0.28508356020738 0.57908766775946 0.96822018859954 126.904 > 49 52 I 0.78508356020738 0.57908766775946 0.96822018859954 126.904 > 49 53 I 0.28508356020738 0.91242100109279 0.96822018859954 126.904 > 49 54 I 0.78508356020738 0.91242100109279 0.96822018859954 126.904 > 49 55 I 0.21531406403142 0.13397383247257 0.78035599670905 126.904 > 55 56 I 0.71531406403142 0.13397383247257 0.78035599670905 126.904 > 55 57 I 0.21531406403142 0.46730716580590 0.78035599670905 126.904 > 55 58 I 0.71531406403142 0.46730716580590 0.78035599670905 126.904 > 55 59 I 0.21531406403142 0.80064049913923 0.78035599670905 126.904 > 55 60 I 0.71531406403142 0.80064049913923 0.78035599670905 126.904 > 55 61 I 0.28468593596858 0.30064049913923 0.71964400329095 126.904 > 61 62 I 0.78468593596858 0.30064049913923 0.71964400329095 126.904 > 61 63 I 0.28468593596858 0.63397383247257 0.71964400329095 126.904 > 61 64 I 0.78468593596858 0.63397383247257 0.71964400329095 126.904 > 61 65 I 0.28468593596858 0.96730716580590 0.71964400329095 126.904 > 61 66 I 0.78468593596858 0.96730716580590 0.71964400329095 126.904 > 61 67 I 0.00388201281885 0.11437704151956 0.16509217632067 126.904 > 67 68 I 0.50388201281885 0.11437704151956 0.16509217632067 126.904 > 67 69 I 0.00388201281885 0.44771037485289 0.16509217632067 126.904 > 67 70 I 0.50388201281885 0.44771037485289 0.16509217632067 126.904 > 67 71 I 0.00388201281885 0.78104370818623 0.16509217632067 126.904 > 67 72 I 0.50388201281885 0.78104370818623 0.16509217632067 126.904 > 67 73 I 0.49611798718115 0.21895629181377 0.83490782367933 126.904 > 73 74 I 0.99611798718115 0.21895629181377 0.83490782367933 126.904 > 73 75 I 0.49611798718115 0.55228962514711 0.83490782367933 126.904 > 73 76 I 0.99611798718115 0.55228962514711 0.83490782367933 126.904 > 73 77 I 0.49611798718115 0.88562295848044 0.83490782367933 126.904 > 73 78 I 0.99611798718115 0.88562295848044 0.83490782367933 126.904 > 73 79 I 0.43020150192229 0.05169935776610 0.91438125797330 126.904 > 79 80 I 0.93020150192229 0.05169935776610 0.91438125797330 126.904 > 79 81 I 0.43020150192229 0.38503269109943 0.91438125797330 126.904 > 79 82 I 0.93020150192229 0.38503269109943 0.91438125797330 126.904 > 79 83 I 0.43020150192229 0.71836602443276 0.91438125797330 126.904 > 79 84 I 0.93020150192229 0.71836602443276 0.91438125797330 126.904 > 79 85 I 0.21491643979263 0.07908766775946 0.53177981140046 126.904 > 85 86 I 0.71491643979262 0.07908766775946 0.53177981140046 126.904 > 85 87 I 0.21491643979263 0.41242100109279 0.53177981140046 126.904 > 85 88 I 0.71491643979262 0.41242100109279 0.53177981140046 126.904 > 85 89 I 0.21491643979263 0.74575433442612 0.53177981140046 126.904 > 85 90 I 0.71491643979262 0.74575433442612 0.53177981140046 126.904 > 85 91 I 0.49611798718115 0.28104370818623 0.33490782367933 126.904 > 91 92 I 0.99611798718115 0.28104370818623 0.33490782367933 126.904 > 91 93 I 0.49611798718115 0.61437704151956 0.33490782367933 126.904 > 91 94 I 0.99611798718115 0.61437704151956 0.33490782367933 126.904 > 91 95 I 0.49611798718115 0.94771037485289 0.33490782367933 126.904 > 91 96 I 0.99611798718115 0.94771037485289 0.33490782367933 126.904 > 91 97 I 0.21491643979263 0.08757899890721 0.03177981140046 126.904 > 97 98 I 0.71491643979262 0.08757899890721 0.03177981140046 126.904 > 97 99 I 0.21491643979263 0.42091233224054 0.03177981140046 126.904 > 97 100 I 0.71491643979262 0.42091233224054 0.03177981140046 126.904 > 97 101 I 0.21491643979263 0.75424566557388 0.03177981140046 126.904 > 97 102 I 0.71491643979262 0.75424566557388 0.03177981140046 126.904 > 97 103 I 0.00388201281885 0.05228962514711 0.66509217632067 126.904 > 103 104 I 0.50388201281885 0.05228962514711 0.66509217632067 126.904 > 103 105 I 0.00388201281885 0.38562295848044 0.66509217632067 126.904 > 103 106 I 0.50388201281885 0.38562295848044 0.66509217632067 126.904 > 103 107 I 0.00388201281885 0.71895629181377 0.66509217632067 126.904 > 103 108 I 0.50388201281885 0.71895629181377 0.66509217632067 126.904 > 103 109 I 0.21531406403142 0.03269283419410 0.28035599670905 126.904 > 109 110 I 0.71531406403142 0.03269283419410 0.28035599670905 126.904 > 109 111 I 0.21531406403142 0.36602616752743 0.28035599670905 126.904 > 109 112 I 0.71531406403142 0.36602616752743 0.28035599670905 126.904 > 109 113 I 0.21531406403142 0.69935950086077 0.28035599670905 126.904 > 109 114 I 0.71531406403142 0.69935950086077 0.28035599670905 126.904 > 109 115 I 0.28508356020738 0.25424566557388 0.46822018859954 126.904 > 115 116 I 0.78508356020738 0.25424566557388 0.46822018859954 126.904 > 115 117 I 0.28508356020738 0.58757899890721 0.46822018859954 126.904 > 115 118 I 0.78508356020738 0.58757899890721 0.46822018859954 126.904 > 115 119 I 0.28508356020738 0.92091233224054 0.46822018859954 126.904 > 115 120 I 0.78508356020738 0.92091233224054 0.46822018859954 126.904 > 115 121 I 0.06979849807771 0.28163397556724 0.08561874202670 126.904 > 121 122 I 0.56979849807771 0.28163397556724 0.08561874202670 126.904 > 121 123 I 0.06979849807771 0.61496730890057 0.08561874202670 126.904 > 121 124 I 0.56979849807771 0.61496730890057 0.08561874202670 126.904 > 121 125 I 0.06979849807771 0.94830064223390 0.08561874202670 126.904 > 121 126 I 0.56979849807771 0.94830064223390 0.08561874202670 126.904 > 121 127 I 0.43020150192229 0.11496730890057 0.41438125797330 126.904 > 127 128 I 0.93020150192229 0.11496730890057 0.41438125797330 126.904 > 127 129 I 0.43020150192229 0.44830064223390 0.41438125797330 126.904 > 127 130 I 0.93020150192229 0.44830064223390 0.41438125797330 126.904 > 127 131 I 0.43020150192229 0.78163397556724 0.41438125797330 126.904 > 127 132 I 0.93020150192229 0.78163397556724 0.41438125797330 126.904 > 127 133 I 0.06979849807771 0.21836602443276 0.58561874202670 126.904 > 133 134 I 0.56979849807771 0.21836602443276 0.58561874202670 126.904 > 133 135 I 0.06979849807771 0.55169935776610 0.58561874202670 126.904 > 133 136 I 0.56979849807771 0.55169935776610 0.58561874202670 126.904 > 133 137 I 0.06979849807771 0.88503269109943 0.58561874202670 126.904 > 133 138 I 0.56979849807771 0.88503269109943 0.58561874202670 126.904 > 133 139 I 0.28468593596858 0.19935950086077 0.21964400329094 126.904 > 139 140 I 0.78468593596858 0.19935950086077 0.21964400329094 126.904 > 139 141 I 0.28468593596858 0.53269283419410 0.21964400329094 126.904 > 139 142 I 0.78468593596858 0.53269283419410 0.21964400329094 126.904 > 139 143 I 0.28468593596858 0.86602616752743 0.21964400329094 126.904 > 139 144 I 0.78468593596858 0.86602616752743 0.21964400329094 126.904 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.6505143 0.0000000 -0.0776582 0.0000000 4.2155176 0.0000000 -0.0776573 0.0000000 4.6354796 -------------------------- Born effective charges -------------------------- 1 Al 2.4970016 0.1983898 -0.0017443 0.0383445 1.8257265 0.2094682 -0.2277866 0.1795610 2.4554058 2 Al 2.4970016 -0.1983898 -0.0017443 -0.0383445 1.8257265 -0.2094682 -0.2277866 -0.1795610 2.4554058 3 Al 2.4970016 -0.1983898 -0.0017443 -0.0383445 1.8257265 -0.2094682 -0.2277866 -0.1795610 2.4554058 4 Al 2.4970016 0.1983898 -0.0017443 0.0383445 1.8257265 0.2094682 -0.2277866 0.1795610 2.4554058 5 Tl 2.2554975 -0.1038248 -0.0611116 -0.0494976 1.5942448 0.1696968 0.0525802 0.0562187 1.9610324 6 Tl 2.2554975 0.1038248 -0.0611116 0.0494976 1.5942448 -0.1696968 0.0525802 -0.0562187 1.9610324 7 Tl 2.2554975 -0.1038248 -0.0611116 -0.0494976 1.5942448 0.1696968 0.0525802 0.0562187 1.9610324 8 Tl 2.2554975 0.1038248 -0.0611116 0.0494976 1.5942448 -0.1696968 0.0525802 -0.0562187 1.9610324 9 I -1.1018474 -0.1941917 0.1373016 -0.0851149 -0.6616909 0.0753541 0.2322290 0.1491428 -1.4829761 10 I -1.1329994 -0.2787640 -0.0531237 -0.2837504 -0.6619848 0.2104465 -0.0727706 0.1741929 -1.4567917 11 I -1.1329994 0.2787640 -0.0531237 0.2837504 -0.6619848 -0.2104465 -0.0727706 -0.1741929 -1.4567917 12 I -1.2666876 0.0851704 -0.0930260 0.0314926 -1.0825098 -0.3158526 -0.0693954 -0.4385545 -0.7339756 13 I -1.2666876 0.0851704 -0.0930260 0.0314926 -1.0825098 -0.3158526 -0.0693954 -0.4385545 -0.7339756 14 I -1.2509647 -0.2282861 0.0717041 -0.1631283 -1.0137859 -0.2801423 0.0851434 -0.3482336 -0.7426947 15 I -1.1018474 0.1941917 0.1373016 0.0851149 -0.6616909 -0.0753541 0.2322290 -0.1491428 -1.4829761 16 I -1.2666876 -0.0851704 -0.0930260 -0.0314926 -1.0825098 0.3158526 -0.0693954 0.4385545 -0.7339756 17 I -1.1018474 -0.1941917 0.1373016 -0.0851149 -0.6616909 0.0753541 0.2322290 0.1491428 -1.4829761 18 I -1.2666876 -0.0851704 -0.0930260 -0.0314926 -1.0825098 0.3158526 -0.0693954 0.4385545 -0.7339756 19 I -1.1329994 0.2787640 -0.0531237 0.2837504 -0.6619848 -0.2104465 -0.0727706 -0.1741929 -1.4567917 20 I -1.1018474 0.1941917 0.1373016 0.0851149 -0.6616909 -0.0753541 0.2322290 -0.1491428 -1.4829761 21 I -1.2509647 -0.2282861 0.0717041 -0.1631283 -1.0137859 -0.2801423 0.0851434 -0.3482336 -0.7426947 22 I -1.2509647 0.2282861 0.0717041 0.1631283 -1.0137859 0.2801423 0.0851434 0.3482336 -0.7426947 23 I -1.2509647 0.2282861 0.0717041 0.1631283 -1.0137859 0.2801423 0.0851434 0.3482336 -0.7426947 24 I -1.1329994 -0.2787640 -0.0531237 -0.2837504 -0.6619848 0.2104465 -0.0727706 0.1741929 -1.4567917 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 6 6 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: 309, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.370 ( 0.000 0.000 0.000) 0.000 0.475 ( 0.000 0.000 0.000) 0.000 0.504 ( 0.000 0.000 0.000) 0.000 0.581 ( 0.000 0.000 0.000) 0.000 0.592 ( 0.000 0.000 0.000) 0.000 0.691 ( 0.000 0.000 0.000) 0.000 0.726 ( 0.000 0.000 0.000) 0.000 0.739 ( 0.000 0.000 0.000) 0.000 0.776 ( 0.000 0.000 0.000) 0.000 0.831 ( 0.000 0.000 0.000) 0.000 0.878 ( 0.000 0.000 0.000) 0.000 0.949 ( 0.000 0.000 0.000) 0.000 0.972 ( 0.000 0.000 0.000) 0.000 1.007 ( 0.000 0.000 0.000) 0.000 1.010 ( 0.000 0.000 0.000) 0.000 1.065 ( 0.000 0.000 0.000) 0.000 1.067 ( 0.000 0.000 0.000) 0.000 1.201 ( 0.000 0.000 0.000) 0.000 1.208 ( 0.000 0.000 0.000) 0.000 1.221 ( 0.000 0.000 0.000) 0.000 1.227 ( 0.000 0.000 0.000) 0.000 1.256 ( 0.000 0.000 0.000) 0.000 1.260 ( 0.000 0.000 0.000) 0.000 1.285 ( 0.000 0.000 0.000) 0.000 1.320 ( 0.000 0.000 0.000) 0.000 1.324 ( 0.000 0.000 0.000) 0.000 1.367 ( 0.000 0.000 0.000) 0.000 1.378 ( 0.000 0.000 0.000) 0.000 1.425 ( 0.000 0.000 0.000) 0.000 1.469 ( 0.000 0.000 0.000) 0.000 1.536 ( 0.000 0.000 0.000) 0.000 1.540 ( 0.000 0.000 0.000) 0.000 1.564 ( 0.000 0.000 0.000) 0.000 1.570 ( 0.000 0.000 0.000) 0.000 1.801 ( 0.000 0.000 0.000) 0.000 1.813 ( 0.000 0.000 0.000) 0.000 1.878 ( 0.000 0.000 0.000) 0.000 1.912 ( 0.000 0.000 0.000) 0.000 1.928 ( 0.000 0.000 0.000) 0.000 1.975 ( 0.000 0.000 0.000) 0.000 2.041 ( 0.000 0.000 0.000) 0.000 2.184 ( 0.000 0.000 0.000) 0.000 2.208 ( 0.000 0.000 0.000) 0.000 2.211 ( 0.000 0.000 0.000) 0.000 2.247 ( 0.000 0.000 0.000) 0.000 2.275 ( 0.000 0.000 0.000) 0.000 2.296 ( 0.000 0.000 0.000) 0.000 2.310 ( 0.000 0.000 0.000) 0.000 2.343 ( 0.000 0.000 0.000) 0.000 2.351 ( 0.000 0.000 0.000) 0.000 2.358 ( 0.000 0.000 0.000) 0.000 2.395 ( 0.000 0.000 0.000) 0.000 2.468 ( 0.000 0.000 0.000) 0.000 4.212 ( 0.000 0.000 0.000) 0.000 4.232 ( 0.000 0.000 0.000) 0.000 4.236 ( 0.000 0.000 0.000) 0.000 4.254 ( 0.000 0.000 0.000) 0.000 9.657 ( 0.000 0.000 0.000) 0.000 9.714 ( 0.000 0.000 0.000) 0.000 9.736 ( 0.000 0.000 0.000) 0.000 9.775 ( 0.000 0.000 0.000) 0.000 9.825 ( 0.000 0.000 0.000) 0.000 9.882 ( 0.000 0.000 0.000) 0.000 9.884 ( 0.000 0.000 0.000) 0.000 10.020 ( 0.000 0.000 0.000) 0.000 10.066 ( 0.000 0.000 0.000) 0.000 10.070 ( 0.000 0.000 0.000) 0.000 10.107 ( 0.000 0.000 0.000) 0.000 10.265 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.136 ( 7.204 0.000 -4.194) 8.336 0.147 ( 4.207 0.000 11.381) 12.134 0.350 ( 15.517 0.000 -7.518) 17.242 0.377 ( 2.607 0.000 1.823) 3.181 0.432 ( -3.410 0.000 6.896) 7.693 0.522 ( 3.719 0.000 -2.949) 4.746 0.598 ( 0.689 0.000 -2.311) 2.411 0.631 ( 2.545 0.000 -6.467) 6.950 0.659 ( -2.927 0.000 2.982) 4.178 0.694 ( -2.052 0.000 2.945) 3.589 0.757 ( -1.352 0.000 2.017) 2.428 0.803 ( 3.888 0.000 0.618) 3.937 0.849 ( 0.523 0.000 0.081) 0.530 0.858 ( -2.955 0.000 -1.014) 3.124 0.944 ( 2.408 0.000 -2.062) 3.170 0.967 ( -0.191 0.000 -0.302) 0.357 1.017 ( 0.597 0.000 2.054) 2.139 1.033 ( 2.132 0.000 1.062) 2.382 1.055 ( -1.458 0.000 -1.717) 2.252 1.066 ( -0.710 0.000 -0.226) 0.745 1.158 ( -1.913 0.000 -2.438) 3.099 1.173 ( -2.301 0.000 0.818) 2.442 1.192 ( -2.358 0.000 -0.858) 2.509 1.273 ( -0.789 0.000 -0.776) 1.107 1.278 ( -0.631 0.000 -0.486) 0.797 1.295 ( -0.655 0.000 -2.309) 2.400 1.301 ( 1.725 0.000 3.209) 3.643 1.327 ( -0.504 0.000 3.151) 3.191 1.337 ( -2.611 0.000 0.460) 2.651 1.338 ( -2.547 0.000 -0.469) 2.590 1.387 ( -0.403 0.000 -1.290) 1.352 1.461 ( 0.055 0.000 -0.032) 0.064 1.539 ( 1.002 0.000 0.520) 1.129 1.543 ( -0.597 0.000 1.233) 1.370 1.552 ( -1.920 0.000 -0.911) 2.125 1.579 ( 1.310 0.000 -2.538) 2.856 1.641 ( 4.272 0.000 2.354) 4.878 1.803 ( -0.198 0.000 -2.056) 2.066 1.838 ( -0.661 0.000 0.973) 1.176 1.868 ( -0.932 0.000 -0.675) 1.150 1.884 ( -2.158 0.000 -0.432) 2.201 1.933 ( 0.221 0.000 0.538) 0.582 1.947 ( -1.938 0.000 0.756) 2.080 2.031 ( -1.105 0.000 -0.457) 1.196 2.175 ( -0.550 0.000 -0.815) 0.983 2.199 ( -0.378 0.000 0.414) 0.561 2.214 ( 0.055 0.000 -0.007) 0.056 2.242 ( -0.501 0.000 0.156) 0.525 2.280 ( 0.351 0.000 0.798) 0.872 2.319 ( 1.702 0.000 -0.133) 1.707 2.340 ( 1.436 0.000 -0.653) 1.578 2.356 ( -0.385 0.000 -0.783) 0.873 2.369 ( 1.925 0.000 -0.178) 1.933 2.383 ( 3.032 0.000 -0.169) 3.037 2.458 ( -0.845 0.000 0.340) 0.911 2.553 ( -0.314 0.000 0.784) 0.845 4.212 ( 0.016 0.000 -0.187) 0.187 4.233 ( 0.039 0.000 0.280) 0.282 4.236 ( -0.018 0.000 0.341) 0.342 4.254 ( 0.013 0.000 -0.408) 0.408 9.650 ( -0.418 0.000 -0.450) 0.614 9.727 ( -0.332 0.000 -1.099) 1.148 9.769 ( 2.133 0.000 -4.272) 4.775 9.817 ( -1.372 0.000 2.008) 2.432 9.835 ( -2.024 0.000 1.860) 2.749 9.932 ( 2.387 0.000 -3.230) 4.017 9.989 ( -1.205 0.000 3.714) 3.905 10.047 ( 0.732 0.000 0.635) 0.969 10.070 ( 0.384 0.000 2.043) 2.079 10.111 ( 0.559 0.000 -1.116) 1.249 10.276 ( -0.554 0.000 -4.107) 4.144 10.277 ( 0.794 0.000 1.904) 2.063 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.210 ( 0.530 0.000 7.811) 7.829 0.291 ( 7.837 0.000 -3.209) 8.468 0.426 ( 1.741 0.000 0.129) 1.746 0.441 ( 3.403 0.000 0.239) 3.411 0.568 ( 0.508 0.000 -1.500) 1.584 0.575 ( -6.097 0.000 4.444) 7.544 0.580 ( 2.745 0.000 -2.820) 3.936 0.666 ( 2.267 0.000 -1.338) 2.633 0.691 ( 1.847 0.000 1.466) 2.358 0.701 ( 12.203 0.000 -3.328) 12.649 0.726 ( -2.492 0.000 1.410) 2.863 0.793 ( -0.097 0.000 -1.918) 1.921 0.829 ( -1.997 0.000 -0.155) 2.003 0.894 ( 2.591 0.000 0.006) 2.592 0.979 ( 1.143 0.000 1.015) 1.529 1.001 ( -2.358 0.000 -1.358) 2.722 1.002 ( 2.779 0.000 -2.135) 3.504 1.015 ( -2.245 0.000 0.180) 2.252 1.051 ( 1.581 0.000 1.982) 2.536 1.060 ( -2.814 0.000 2.775) 3.953 1.125 ( -2.026 0.000 1.402) 2.464 1.152 ( 0.512 0.000 0.672) 0.845 1.153 ( 0.811 0.000 -2.682) 2.802 1.213 ( -2.609 0.000 -1.962) 3.264 1.217 ( -5.159 0.000 0.020) 5.159 1.248 ( -4.221 0.000 -0.279) 4.231 1.281 ( -1.682 0.000 -0.284) 1.706 1.309 ( -1.513 0.000 0.958) 1.791 1.310 ( -0.773 0.000 1.446) 1.640 1.356 ( -1.451 0.000 -0.647) 1.589 1.358 ( 2.792 0.000 0.983) 2.960 1.461 ( -0.445 0.000 -0.128) 0.463 1.514 ( 0.147 0.000 -1.690) 1.696 1.551 ( -0.380 0.000 0.609) 0.718 1.582 ( 2.040 0.000 0.950) 2.250 1.613 ( 1.933 0.000 -2.075) 2.836 1.726 ( 3.254 0.000 2.341) 4.009 1.780 ( -1.505 0.000 -0.487) 1.582 1.823 ( -0.785 0.000 0.280) 0.833 1.839 ( -1.960 0.000 -0.645) 2.063 1.845 ( -0.582 0.000 -1.170) 1.307 1.917 ( -1.005 0.000 0.749) 1.254 1.935 ( -0.034 0.000 0.460) 0.461 2.004 ( -1.083 0.000 -0.537) 1.209 2.169 ( 0.034 0.000 -0.638) 0.639 2.195 ( -0.187 0.000 0.343) 0.391 2.212 ( -0.105 0.000 -0.068) 0.125 2.228 ( -0.810 0.000 0.457) 0.930 2.292 ( 0.596 0.000 0.957) 1.127 2.331 ( -0.087 0.000 -0.883) 0.887 2.341 ( -0.858 0.000 -0.467) 0.977 2.370 ( 1.328 0.000 0.184) 1.340 2.421 ( 2.022 0.000 0.037) 2.022 2.441 ( -0.542 0.000 0.055) 0.545 2.450 ( 3.049 0.000 -0.276) 3.061 2.541 ( -1.003 0.000 0.381) 1.073 4.211 ( -0.041 0.000 -0.175) 0.179 4.235 ( 0.054 0.000 0.271) 0.277 4.236 ( -0.020 0.000 0.378) 0.379 4.253 ( 0.013 0.000 -0.470) 0.470 9.642 ( -0.200 0.000 -0.555) 0.590 9.729 ( 0.755 0.000 -0.414) 0.861 9.782 ( -1.808 0.000 1.437) 2.309 9.805 ( -1.309 0.000 0.273) 1.337 9.805 ( 1.679 0.000 -2.580) 3.078 9.966 ( 1.292 0.000 -1.714) 2.147 9.983 ( 0.025 0.000 2.841) 2.841 10.035 ( -1.181 0.000 -0.394) 1.245 10.104 ( 1.719 0.000 2.065) 2.687 10.124 ( 0.711 0.000 -1.065) 1.280 10.250 ( -1.169 0.000 -1.944) 2.269 10.296 ( 0.489 0.000 1.662) 1.732 ======================= Grid point 3 (4/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.223 ( 0.000 0.000 0.000) 0.000 0.422 ( -0.000 0.000 0.000) 0.000 0.454 ( 0.000 0.000 -0.000) 0.000 0.466 ( 0.000 0.000 0.000) 0.000 0.473 ( 0.000 0.000 0.000) 0.000 0.578 ( 0.000 0.000 0.000) 0.000 0.600 ( 0.000 0.000 0.000) 0.000 0.679 ( -0.000 0.000 0.000) 0.000 0.714 ( 0.000 0.000 -0.000) 0.000 0.714 ( 0.000 0.000 -0.000) 0.000 0.788 ( 0.000 0.000 0.000) 0.000 0.797 ( 0.000 0.000 0.000) 0.000 0.915 ( 0.000 0.000 -0.000) 0.000 0.921 ( 0.000 0.000 0.000) 0.000 0.958 ( 0.000 0.000 0.000) 0.000 0.962 ( -0.000 0.000 0.000) 0.000 1.007 ( 0.000 0.000 -0.000) 0.000 1.023 ( 0.000 0.000 0.000) 0.000 1.049 ( 0.000 0.000 0.000) 0.000 1.074 ( -0.000 0.000 0.000) 0.000 1.090 ( 0.000 0.000 -0.000) 0.000 1.105 ( -0.000 0.000 0.000) 0.000 1.143 ( 0.000 0.000 0.000) 0.000 1.178 ( -0.000 0.000 0.000) 0.000 1.183 ( 0.000 0.000 -0.000) 0.000 1.206 ( 0.000 0.000 0.000) 0.000 1.264 ( 0.000 0.000 0.000) 0.000 1.285 ( 0.000 0.000 0.000) 0.000 1.300 ( 0.000 0.000 0.000) 0.000 1.341 ( 0.000 0.000 -0.000) 0.000 1.408 ( -0.000 0.000 -0.000) 0.000 1.441 ( 0.000 0.000 0.000) 0.000 1.520 ( 0.000 0.000 0.000) 0.000 1.541 ( 0.000 0.000 0.000) 0.000 1.609 ( 0.000 0.000 0.000) 0.000 1.633 ( 0.000 0.000 0.000) 0.000 1.760 ( 0.000 0.000 -0.000) 0.000 1.784 ( -0.000 0.000 -0.000) 0.000 1.797 ( 0.000 0.000 0.000) 0.000 1.812 ( 0.000 0.000 0.000) 0.000 1.840 ( 0.000 0.000 0.000) 0.000 1.907 ( 0.000 0.000 0.000) 0.000 1.936 ( 0.000 0.000 0.000) 0.000 1.991 ( 0.000 0.000 -0.000) 0.000 2.169 ( 0.000 0.000 0.000) 0.000 2.193 ( 0.000 0.000 0.000) 0.000 2.215 ( 0.000 0.000 -0.000) 0.000 2.215 ( -0.000 0.000 0.000) 0.000 2.303 ( 0.000 0.000 -0.000) 0.000 2.327 ( 0.000 0.000 0.000) 0.000 2.328 ( 0.000 0.000 0.000) 0.000 2.383 ( 0.000 0.000 0.000) 0.000 2.432 ( 0.000 0.000 0.000) 0.000 2.447 ( 0.000 0.000 0.000) 0.000 2.496 ( -0.000 0.000 0.000) 0.000 2.517 ( 0.000 0.000 0.000) 0.000 4.210 ( 0.000 0.000 -0.000) 0.000 4.236 ( 0.000 0.000 0.000) 0.000 4.236 ( 0.000 0.000 0.000) 0.000 4.253 ( 0.000 0.000 -0.000) 0.000 9.640 ( 0.000 0.000 -0.000) 0.000 9.751 ( 0.000 0.000 0.000) 0.000 9.752 ( -0.000 0.000 -0.000) 0.000 9.788 ( 0.000 0.000 0.000) 0.000 9.820 ( 0.000 0.000 -0.000) 0.000 9.978 ( 0.000 0.000 0.000) 0.000 9.996 ( 0.000 0.000 0.000) 0.000 10.012 ( -0.000 0.000 -0.000) 0.000 10.129 ( 0.000 0.000 -0.000) 0.000 10.131 ( 0.000 0.000 0.000) 0.000 10.231 ( 0.000 0.000 0.000) 0.000 10.303 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 7 (5/40) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.159 ( 0.000 6.875 0.000) 6.875 0.199 ( 0.000 8.321 0.000) 8.321 0.287 ( 0.000 11.856 0.000) 11.856 0.395 ( 0.000 2.655 0.000) 2.655 0.523 ( 0.000 1.491 0.000) 1.491 0.528 ( 0.000 3.009 0.000) 3.009 0.545 ( 0.000 -2.649 0.000) 2.649 0.588 ( 0.000 -0.576 0.000) 0.576 0.690 ( 0.000 -1.319 0.000) 1.319 0.695 ( 0.000 0.146 0.000) 0.146 0.750 ( 0.000 0.749 0.000) 0.749 0.812 ( 0.000 1.735 0.000) 1.735 0.824 ( 0.000 -0.873 0.000) 0.873 0.877 ( 0.000 -0.371 0.000) 0.371 0.946 ( 0.000 -0.084 0.000) 0.084 0.984 ( 0.000 0.900 0.000) 0.900 0.992 ( 0.000 -1.121 0.000) 1.121 1.035 ( 0.000 1.022 0.000) 1.022 1.054 ( 0.000 -1.023 0.000) 1.023 1.119 ( 0.000 -0.699 0.000) 0.699 1.198 ( 0.000 -0.624 0.000) 0.624 1.206 ( 0.000 -0.127 0.000) 0.127 1.213 ( 0.000 -0.064 0.000) 0.064 1.229 ( 0.000 0.092 0.000) 0.092 1.250 ( 0.000 -0.898 0.000) 0.898 1.255 ( 0.000 -0.298 0.000) 0.298 1.310 ( 0.000 1.916 0.000) 1.916 1.321 ( 0.000 0.198 0.000) 0.198 1.336 ( 0.000 0.759 0.000) 0.759 1.355 ( 0.000 -0.652 0.000) 0.652 1.434 ( 0.000 0.487 0.000) 0.487 1.463 ( 0.000 -0.346 0.000) 0.346 1.464 ( 0.000 1.129 0.000) 1.129 1.541 ( 0.000 -0.731 0.000) 0.731 1.545 ( 0.000 0.728 0.000) 0.728 1.558 ( 0.000 -0.177 0.000) 0.177 1.604 ( 0.000 1.722 0.000) 1.722 1.783 ( 0.000 -1.338 0.000) 1.338 1.786 ( 0.000 -2.236 0.000) 2.236 1.863 ( 0.000 -1.400 0.000) 1.400 1.914 ( 0.000 -0.159 0.000) 0.159 1.952 ( 0.000 1.313 0.000) 1.313 1.973 ( 0.000 -0.281 0.000) 0.281 2.040 ( 0.000 -0.157 0.000) 0.157 2.180 ( 0.000 -0.340 0.000) 0.340 2.196 ( 0.000 -0.865 0.000) 0.865 2.230 ( 0.000 0.325 0.000) 0.325 2.252 ( 0.000 0.226 0.000) 0.226 2.282 ( 0.000 0.513 0.000) 0.513 2.296 ( 0.000 0.020 0.000) 0.020 2.300 ( 0.000 -0.636 0.000) 0.636 2.350 ( 0.000 0.527 0.000) 0.527 2.356 ( 0.000 0.315 0.000) 0.315 2.389 ( 0.000 -0.505 0.000) 0.505 2.410 ( 0.000 -0.374 0.000) 0.374 2.453 ( 0.000 -1.293 0.000) 1.293 4.211 ( 0.000 -0.044 0.000) 0.044 4.231 ( 0.000 -0.172 0.000) 0.172 4.238 ( 0.000 0.173 0.000) 0.173 4.252 ( 0.000 -0.104 0.000) 0.104 9.660 ( 0.000 0.308 0.000) 0.308 9.707 ( 0.000 -0.541 0.000) 0.541 9.740 ( 0.000 -0.539 0.000) 0.539 9.758 ( 0.000 0.104 0.000) 0.104 9.809 ( 0.000 -1.557 0.000) 1.557 9.887 ( 0.000 -0.354 0.000) 0.354 9.913 ( 0.000 -3.500 0.000) 3.500 10.006 ( 0.000 -2.077 0.000) 2.077 10.097 ( 0.000 2.877 0.000) 2.877 10.133 ( 0.000 4.469 0.000) 4.469 10.269 ( 0.000 0.421 0.000) 0.421 10.318 ( 0.000 -0.259 0.000) 0.259 ======================= Grid point 8 (6/40) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.170 ( 1.893 6.088 -2.882) 6.996 0.262 ( 2.698 6.522 6.300) 9.461 0.386 ( 5.162 0.680 0.242) 5.212 0.418 ( -0.194 2.629 0.422) 2.669 0.483 ( 6.055 6.789 -2.024) 9.319 0.552 ( 0.740 -3.086 -2.215) 3.870 0.578 ( 2.288 2.620 -0.585) 3.527 0.638 ( 1.949 0.477 -3.383) 3.933 0.662 ( -0.660 -0.104 1.586) 1.721 0.679 ( -2.159 0.765 1.092) 2.537 0.769 ( -0.479 -0.758 0.513) 1.033 0.792 ( 2.009 0.277 2.654) 3.340 0.867 ( -1.016 0.497 -0.728) 1.345 0.876 ( 0.140 1.806 0.763) 1.966 0.931 ( 2.354 -0.912 -1.721) 3.055 0.976 ( -0.229 0.526 -0.071) 0.578 1.013 ( 1.125 -1.594 1.116) 2.248 1.035 ( -0.948 0.935 0.754) 1.530 1.051 ( -0.336 0.060 -0.066) 0.348 1.073 ( 0.165 0.923 -1.145) 1.480 1.150 ( -1.986 -0.570 -2.567) 3.295 1.170 ( -1.842 -0.152 0.757) 1.998 1.194 ( -2.345 0.226 -1.098) 2.599 1.258 ( -0.371 -1.459 -0.068) 1.507 1.269 ( 0.308 -1.016 1.041) 1.487 1.279 ( -1.420 -1.131 -0.467) 1.874 1.302 ( -1.710 0.160 -0.057) 1.719 1.317 ( 0.443 0.999 0.809) 1.360 1.341 ( -0.075 1.048 1.286) 1.661 1.359 ( 0.518 -1.247 -0.967) 1.660 1.396 ( -2.886 1.859 0.545) 3.476 1.478 ( -0.126 0.709 -0.086) 0.725 1.515 ( 1.399 -1.702 0.595) 2.282 1.538 ( 0.075 -0.288 0.184) 0.350 1.552 ( 0.949 -0.168 0.057) 0.965 1.569 ( 1.146 -0.082 -1.684) 2.039 1.651 ( 3.275 0.834 1.827) 3.842 1.764 ( 0.201 -2.382 -2.611) 3.540 1.811 ( 0.118 -2.020 1.477) 2.506 1.855 ( -0.623 -1.345 0.027) 1.482 1.880 ( -1.824 -0.077 -0.119) 1.829 1.938 ( -1.012 0.780 -0.113) 1.283 1.944 ( -1.880 -0.134 0.759) 2.032 2.029 ( -0.942 -0.202 -0.135) 0.973 2.172 ( -0.526 -0.234 -0.744) 0.941 2.191 ( -0.334 -0.676 0.465) 0.886 2.226 ( -0.226 0.348 -0.144) 0.440 2.241 ( -0.627 -0.049 -0.329) 0.710 2.281 ( 0.018 0.508 0.932) 1.061 2.319 ( 1.599 0.043 0.476) 1.668 2.337 ( 1.997 -0.371 -0.658) 2.135 2.363 ( 0.070 0.140 -0.263) 0.306 2.365 ( 0.581 -0.054 -0.454) 0.739 2.389 ( 2.698 0.380 -0.483) 2.767 2.446 ( -0.533 -1.043 0.331) 1.217 2.495 ( 3.045 -3.153 0.442) 4.406 4.211 ( 0.073 -0.008 -0.119) 0.140 4.230 ( -0.029 -0.238 0.243) 0.342 4.237 ( -0.064 0.136 0.256) 0.297 4.253 ( 0.048 -0.094 -0.368) 0.383 9.654 ( -0.447 0.328 -0.861) 1.024 9.724 ( 0.075 -0.157 -1.084) 1.098 9.747 ( 0.368 -2.665 -0.617) 2.760 9.772 ( 0.930 -1.757 0.880) 2.173 9.812 ( 0.088 -0.770 0.936) 1.215 9.902 ( 1.914 -2.269 -1.834) 3.489 9.991 ( 3.581 -2.485 -0.918) 4.455 10.004 ( 0.536 0.183 4.569) 4.604 10.106 ( -0.902 2.722 0.495) 2.910 10.142 ( 1.867 1.971 -2.436) 3.648 10.246 ( -1.578 0.054 -0.257) 1.599 10.307 ( -0.772 0.381 0.643) 1.074 ======================= Grid point 9 (7/40) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.234 ( 3.309 2.888 0.535) 4.425 0.314 ( 1.833 2.475 2.298) 3.842 0.422 ( 1.379 0.622 -0.561) 1.614 0.461 ( 1.095 1.419 -1.088) 2.097 0.543 ( 1.494 -0.364 -0.305) 1.568 0.599 ( -2.157 0.176 2.764) 3.510 0.612 ( 0.130 1.833 -1.677) 2.487 0.647 ( 1.326 -1.751 1.779) 2.826 0.709 ( 3.921 1.945 -0.481) 4.403 0.727 ( 7.373 2.409 -2.720) 8.219 0.742 ( -0.249 0.422 -0.743) 0.890 0.825 ( 1.244 2.123 -1.095) 2.693 0.836 ( -0.898 1.746 1.553) 2.503 0.912 ( 1.409 1.028 -0.329) 1.774 0.970 ( -0.037 -1.734 -0.094) 1.737 0.987 ( 1.174 -0.045 1.249) 1.714 1.000 ( -1.010 -0.072 -1.277) 1.630 1.006 ( -0.931 -0.617 -0.843) 1.399 1.069 ( -0.827 1.219 0.444) 1.539 1.084 ( 1.887 1.806 1.841) 3.195 1.113 ( -2.939 -0.407 0.435) 2.999 1.141 ( -0.091 -0.914 -0.605) 1.100 1.165 ( 1.496 0.814 -0.201) 1.715 1.206 ( -4.229 -1.083 -0.777) 4.434 1.219 ( -3.091 0.144 -1.486) 3.433 1.250 ( -2.532 0.500 -0.045) 2.581 1.272 ( -0.764 -0.376 -0.700) 1.102 1.303 ( -3.090 -0.182 1.755) 3.559 1.328 ( 0.066 0.694 1.872) 1.997 1.357 ( -0.742 0.943 -0.407) 1.267 1.377 ( 1.224 0.767 0.051) 1.445 1.464 ( -0.881 0.163 0.079) 0.900 1.515 ( -0.101 -0.060 -1.447) 1.452 1.538 ( -0.313 -0.740 0.395) 0.895 1.585 ( 1.621 0.230 0.861) 1.850 1.596 ( 1.579 -1.404 -1.663) 2.689 1.726 ( 3.089 0.010 1.842) 3.597 1.756 ( -0.573 -1.582 -0.492) 1.753 1.806 ( -0.589 -1.218 0.372) 1.404 1.836 ( -1.262 -0.799 0.022) 1.494 1.852 ( -0.466 0.319 -1.479) 1.583 1.900 ( -1.631 -0.953 0.742) 2.029 1.941 ( 0.469 0.457 0.351) 0.743 2.005 ( -1.145 -0.008 -0.398) 1.212 2.164 ( -0.112 -0.386 -0.494) 0.637 2.185 ( -0.343 -0.802 0.388) 0.955 2.219 ( -0.366 0.234 -0.005) 0.434 2.228 ( -0.582 0.025 -0.037) 0.584 2.292 ( 0.680 0.138 1.086) 1.288 2.329 ( -0.287 -0.227 -0.550) 0.661 2.345 ( -0.968 0.304 -0.607) 1.182 2.369 ( 1.160 -0.020 0.225) 1.182 2.413 ( 2.406 -0.952 -0.424) 2.622 2.427 ( 0.036 -0.800 0.140) 0.813 2.455 ( 1.968 0.139 -0.151) 1.978 2.521 ( -0.172 -1.580 0.335) 1.624 4.212 ( -0.012 0.075 -0.120) 0.143 4.232 ( 0.101 -0.280 0.251) 0.389 4.237 ( -0.051 0.061 0.290) 0.301 4.252 ( -0.043 -0.114 -0.417) 0.434 9.638 ( -0.609 -0.188 -1.289) 1.438 9.732 ( 0.636 0.059 0.128) 0.652 9.749 ( -0.057 -2.038 1.020) 2.280 9.790 ( 0.554 -1.388 0.110) 1.499 9.811 ( -0.143 0.376 -0.801) 0.896 9.939 ( 1.543 -1.938 -0.661) 2.564 10.002 ( 0.224 0.931 1.076) 1.441 10.065 ( -0.275 1.488 -0.022) 1.514 10.085 ( 1.734 0.548 0.337) 1.849 10.166 ( -0.020 1.855 0.616) 1.955 10.219 ( -0.564 -1.610 -1.892) 2.548 10.296 ( -0.404 -0.166 1.196) 1.273 ======================= Grid point 10 (8/40) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.274 ( 0.000 4.111 0.000) 4.111 0.336 ( 0.000 -3.050 0.000) 3.050 0.450 ( 0.000 -0.319 -0.000) 0.319 0.453 ( 0.000 2.299 0.000) 2.299 0.561 ( 0.000 3.314 0.000) 3.314 0.590 ( 0.000 -0.399 -0.000) 0.399 0.605 ( 0.000 -0.584 0.000) 0.584 0.680 ( 0.000 -0.131 0.000) 0.131 0.695 ( -0.000 0.571 -0.000) 0.571 0.784 ( 0.536 0.378 -0.247) 0.701 0.785 ( -0.536 3.962 0.247) 4.006 0.821 ( 0.000 0.560 0.000) 0.560 0.907 ( 0.000 0.104 0.000) 0.104 0.931 ( 0.000 1.269 0.000) 1.269 0.948 ( 0.000 -0.743 -0.000) 0.743 0.972 ( 0.000 0.415 0.000) 0.415 1.002 ( 0.000 0.330 0.000) 0.330 1.009 ( 0.000 -2.836 0.000) 2.836 1.065 ( 0.000 2.535 0.000) 2.535 1.082 ( -0.000 0.434 -0.000) 0.434 1.089 ( 0.000 0.845 0.000) 0.845 1.133 ( 0.000 1.890 -0.000) 1.890 1.155 ( 0.000 0.921 0.000) 0.921 1.157 ( 0.000 -1.817 0.000) 1.817 1.200 ( 0.000 0.268 -0.000) 0.268 1.220 ( 0.000 1.729 -0.000) 1.729 1.264 ( 0.000 0.033 -0.000) 0.033 1.264 ( -0.000 -0.573 0.000) 0.573 1.330 ( 0.000 1.436 0.000) 1.436 1.347 ( 0.000 0.565 -0.000) 0.565 1.397 ( 0.000 -0.792 -0.000) 0.792 1.449 ( 0.000 0.613 0.000) 0.613 1.513 ( 0.000 -0.670 0.000) 0.670 1.534 ( 0.000 -0.197 0.000) 0.197 1.599 ( 0.000 -0.984 0.000) 0.984 1.619 ( 0.000 -1.158 0.000) 1.158 1.748 ( 0.000 -0.928 -0.000) 0.928 1.782 ( -1.734 -0.492 -1.179) 2.154 1.782 ( 1.734 -0.434 1.179) 2.141 1.820 ( 0.000 -0.292 0.000) 0.292 1.847 ( 0.000 0.479 0.000) 0.479 1.882 ( 0.000 -1.358 0.000) 1.358 1.950 ( 0.000 0.768 0.000) 0.768 1.989 ( 0.000 -0.143 -0.000) 0.143 2.162 ( 0.000 -0.530 0.000) 0.530 2.181 ( 0.000 -0.945 0.000) 0.945 2.215 ( 0.000 -0.070 -0.000) 0.070 2.221 ( 0.000 0.274 0.000) 0.274 2.306 ( -0.000 0.222 -0.000) 0.222 2.321 ( 0.000 -0.472 0.000) 0.472 2.330 ( 0.000 0.268 0.000) 0.268 2.381 ( 0.000 -0.213 0.000) 0.213 2.426 ( 0.000 -0.572 0.000) 0.572 2.441 ( 0.000 -0.707 0.000) 0.707 2.486 ( -0.000 -0.706 0.000) 0.706 2.509 ( 0.000 -0.716 -0.000) 0.716 4.211 ( 0.000 0.093 -0.000) 0.093 4.234 ( 0.000 -0.188 0.000) 0.188 4.237 ( 0.000 0.015 0.000) 0.015 4.251 ( 0.000 -0.191 -0.000) 0.191 9.630 ( 0.000 -0.531 0.000) 0.531 9.738 ( 0.000 -1.240 0.000) 1.240 9.753 ( 0.000 -0.000 0.000) 0.000 9.797 ( 0.000 1.065 -0.000) 1.065 9.804 ( 0.000 -1.513 0.000) 1.513 9.957 ( 0.000 -1.869 0.000) 1.869 10.009 ( 0.000 0.998 0.000) 0.998 10.045 ( 0.000 2.660 -0.000) 2.660 10.134 ( 0.000 0.060 -0.000) 0.060 10.145 ( -0.000 1.185 0.000) 1.185 10.214 ( 0.000 -1.119 0.000) 1.119 10.293 ( 0.000 -0.660 -0.000) 0.660 ======================= Grid point 14 (9/40) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.289 ( 0.000 5.341 0.000) 5.341 0.338 ( 0.000 4.536 0.000) 4.536 0.430 ( 0.000 -0.046 0.000) 0.046 0.471 ( 0.000 3.313 0.000) 3.313 0.472 ( 0.000 -2.945 0.000) 2.945 0.568 ( 0.000 0.072 0.000) 0.072 0.576 ( 0.000 4.300 0.000) 4.300 0.622 ( 0.000 4.519 0.000) 4.519 0.690 ( 0.000 1.167 0.000) 1.167 0.723 ( 0.000 2.048 0.000) 2.048 0.770 ( 0.000 0.783 0.000) 0.783 0.785 ( 0.000 -2.896 0.000) 2.896 0.825 ( 0.000 -0.418 0.000) 0.418 0.857 ( 0.000 -1.693 0.000) 1.693 0.948 ( 0.000 0.134 0.000) 0.134 0.965 ( 0.000 -1.154 0.000) 1.154 1.001 ( 0.000 0.544 0.000) 0.544 1.026 ( 0.000 -1.213 0.000) 1.213 1.078 ( 0.000 2.755 0.000) 2.755 1.123 ( 0.000 1.308 0.000) 1.308 1.175 ( 0.000 -1.245 0.000) 1.245 1.207 ( 0.000 0.240 0.000) 0.240 1.213 ( 0.000 -1.458 0.000) 1.458 1.220 ( 0.000 -0.234 0.000) 0.234 1.240 ( 0.000 0.350 0.000) 0.350 1.249 ( 0.000 -0.201 0.000) 0.201 1.326 ( 0.000 0.254 0.000) 0.254 1.335 ( 0.000 -0.403 0.000) 0.403 1.355 ( 0.000 2.086 0.000) 2.086 1.362 ( 0.000 0.858 0.000) 0.858 1.423 ( 0.000 -1.353 0.000) 1.353 1.461 ( 0.000 -1.698 0.000) 1.698 1.472 ( 0.000 1.005 0.000) 1.005 1.511 ( 0.000 -1.066 0.000) 1.066 1.561 ( 0.000 0.630 0.000) 0.630 1.569 ( 0.000 0.482 0.000) 0.482 1.650 ( 0.000 2.253 0.000) 2.253 1.733 ( 0.000 -2.389 0.000) 2.389 1.763 ( 0.000 -0.131 0.000) 0.131 1.825 ( 0.000 -1.981 0.000) 1.981 1.917 ( 0.000 0.457 0.000) 0.457 1.959 ( 0.000 -1.056 0.000) 1.056 1.980 ( 0.000 1.318 0.000) 1.318 2.031 ( 0.000 -0.736 0.000) 0.736 2.174 ( 0.000 -0.207 0.000) 0.207 2.180 ( 0.000 -0.591 0.000) 0.591 2.241 ( 0.000 0.560 0.000) 0.560 2.252 ( 0.000 -0.167 0.000) 0.167 2.288 ( 0.000 0.159 0.000) 0.159 2.292 ( 0.000 -0.133 0.000) 0.133 2.310 ( 0.000 1.062 0.000) 1.062 2.356 ( 0.000 -0.528 0.000) 0.528 2.360 ( 0.000 0.373 0.000) 0.373 2.377 ( 0.000 -0.465 0.000) 0.465 2.401 ( 0.000 -0.351 0.000) 0.351 2.421 ( 0.000 -1.475 0.000) 1.475 4.212 ( 0.000 0.186 0.000) 0.186 4.225 ( 0.000 -0.329 0.000) 0.329 4.242 ( 0.000 0.174 0.000) 0.174 4.250 ( 0.000 -0.155 0.000) 0.155 9.670 ( 0.000 0.601 0.000) 0.601 9.690 ( 0.000 -0.776 0.000) 0.776 9.735 ( 0.000 0.239 0.000) 0.239 9.769 ( 0.000 -1.841 0.000) 1.841 9.775 ( 0.000 0.888 0.000) 0.888 9.846 ( 0.000 -2.689 0.000) 2.689 9.877 ( 0.000 -0.005 0.000) 0.005 9.952 ( 0.000 -2.730 0.000) 2.730 10.173 ( 0.000 3.758 0.000) 3.758 10.219 ( 0.000 3.171 0.000) 3.171 10.279 ( 0.000 0.387 0.000) 0.387 10.302 ( 0.000 -1.352 0.000) 1.352 ======================= Grid point 15 (10/40) ======================= q-point: ( 0.17 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.302 ( 0.829 5.199 -1.751) 5.549 0.389 ( 0.681 4.586 4.305) 6.327 0.406 ( 2.171 0.842 -1.882) 2.994 0.471 ( 0.030 1.778 -1.078) 2.080 0.487 ( 2.098 -1.330 1.068) 2.704 0.579 ( 1.932 -0.630 1.393) 2.464 0.621 ( 0.240 2.116 -4.488) 4.967 0.658 ( -2.832 0.936 1.825) 3.497 0.676 ( 4.984 2.961 -1.292) 5.940 0.739 ( 0.171 2.806 0.907) 2.954 0.747 ( 1.320 0.015 -0.230) 1.340 0.795 ( 0.657 -0.235 3.215) 3.290 0.865 ( 2.185 -0.792 -1.065) 2.557 0.892 ( 2.111 -1.488 -0.991) 2.766 0.924 ( 0.205 1.062 -1.147) 1.576 0.975 ( -0.601 -0.458 0.540) 0.929 0.990 ( 0.018 -0.288 0.897) 0.942 1.022 ( -0.744 -1.223 -0.197) 1.445 1.090 ( -0.127 2.559 0.481) 2.607 1.107 ( 0.605 2.140 -0.446) 2.268 1.144 ( -2.489 0.252 -1.774) 3.067 1.172 ( -0.360 0.144 0.472) 0.611 1.202 ( -1.903 0.384 -0.814) 2.105 1.229 ( -0.964 -1.074 0.011) 1.443 1.238 ( 0.609 -1.801 1.063) 2.177 1.253 ( -1.262 -1.244 0.066) 1.773 1.311 ( -1.307 0.503 -0.299) 1.432 1.330 ( -0.728 -0.365 -0.952) 1.253 1.351 ( -0.496 1.193 0.257) 1.318 1.369 ( 0.642 1.384 1.028) 1.839 1.415 ( -1.747 -0.189 0.415) 1.806 1.456 ( 0.215 -2.451 -0.022) 2.461 1.500 ( 1.784 -0.136 0.349) 1.823 1.518 ( 0.531 -0.999 -0.298) 1.170 1.557 ( 0.131 0.878 -0.307) 0.939 1.582 ( 0.764 0.570 -0.319) 1.006 1.677 ( 1.970 1.452 1.292) 2.767 1.723 ( 0.150 -1.364 -2.057) 2.473 1.773 ( 0.318 -1.135 1.441) 1.862 1.816 ( -0.721 -2.129 0.021) 2.248 1.887 ( -1.967 0.766 0.448) 2.158 1.932 ( -2.275 -0.808 0.417) 2.450 1.965 ( -0.913 1.320 -0.488) 1.678 2.019 ( -0.843 -0.873 -0.026) 1.213 2.167 ( -0.509 -0.163 -0.339) 0.632 2.175 ( -0.377 -0.631 0.257) 0.779 2.230 ( -0.476 0.238 -0.513) 0.739 2.240 ( -0.554 -0.139 -0.513) 0.767 2.298 ( -0.174 0.840 1.157) 1.440 2.321 ( 1.182 0.049 0.858) 1.461 2.331 ( 2.362 0.024 -0.659) 2.452 2.356 ( 0.230 -0.638 0.029) 0.678 2.369 ( -0.220 0.256 -0.445) 0.558 2.391 ( 1.795 -0.299 -0.598) 1.915 2.422 ( 0.542 -0.837 0.217) 1.021 2.446 ( 2.927 -1.603 0.056) 3.338 4.213 ( 0.079 0.150 -0.036) 0.173 4.224 ( -0.080 -0.326 0.164) 0.374 4.241 ( -0.077 0.186 0.107) 0.228 4.250 ( 0.023 -0.177 -0.220) 0.283 9.667 ( -0.390 1.040 -1.305) 1.714 9.699 ( 0.174 -1.178 2.009) 2.335 9.725 ( -0.144 -0.246 -1.112) 1.148 9.741 ( -0.053 -1.470 -1.503) 2.103 9.810 ( 0.792 0.484 1.360) 1.647 9.852 ( 1.941 -2.061 -0.115) 2.833 9.951 ( 4.314 -1.327 -0.914) 4.605 9.977 ( 2.221 -2.070 2.138) 3.713 10.173 ( -0.520 3.648 0.605) 3.734 10.204 ( -0.682 2.846 -2.294) 3.719 10.254 ( -2.037 0.327 0.155) 2.069 10.298 ( -0.540 -1.205 0.976) 1.642 ======================= Grid point 16 (11/40) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.332 ( 2.181 5.048 -1.057) 5.600 0.377 ( -0.407 2.669 2.172) 3.465 0.458 ( 0.413 2.559 -2.035) 3.296 0.494 ( 0.918 1.613 1.107) 2.161 0.539 ( 2.808 -0.360 0.171) 2.836 0.590 ( -1.729 -1.329 1.595) 2.702 0.619 ( 0.683 -0.270 1.335) 1.524 0.642 ( 2.371 0.775 -2.201) 3.327 0.724 ( -1.852 -0.842 0.089) 2.036 0.761 ( 2.195 0.597 -1.911) 2.971 0.780 ( 2.514 3.540 0.079) 4.342 0.847 ( 2.909 0.567 1.224) 3.206 0.895 ( 1.023 1.381 -0.819) 1.904 0.928 ( 0.599 0.684 -0.232) 0.939 0.933 ( 0.665 -1.254 -0.306) 1.452 0.977 ( 0.742 -1.043 -0.103) 1.284 0.990 ( -0.674 0.059 1.366) 1.524 1.006 ( -0.389 -0.418 -0.483) 0.748 1.096 ( 0.147 0.734 0.978) 1.232 1.110 ( -0.027 1.190 -2.319) 2.607 1.124 ( 0.489 1.320 0.746) 1.593 1.144 ( -1.834 1.458 -0.175) 2.349 1.178 ( -3.819 -1.186 -0.189) 4.003 1.186 ( 1.435 1.094 0.107) 1.807 1.217 ( -1.876 -0.464 -0.480) 1.991 1.252 ( 0.572 -0.950 -0.754) 1.340 1.271 ( -1.995 0.620 0.090) 2.091 1.295 ( -2.269 -0.498 0.978) 2.520 1.345 ( 0.047 0.707 1.783) 1.918 1.375 ( -1.460 0.055 -0.801) 1.666 1.390 ( 0.818 0.976 -0.009) 1.274 1.456 ( -0.343 -1.175 0.070) 1.225 1.505 ( -0.367 -0.130 -0.222) 0.448 1.540 ( 0.658 -0.134 -0.035) 0.672 1.564 ( 0.569 -0.556 -0.239) 0.830 1.591 ( 0.089 0.099 -0.105) 0.169 1.721 ( 1.455 -0.306 -0.627) 1.614 1.738 ( 1.428 -0.114 0.789) 1.636 1.781 ( 0.185 -0.976 0.893) 1.336 1.801 ( -0.711 -2.111 0.216) 2.238 1.860 ( -0.531 0.537 -0.644) 0.993 1.886 ( -1.743 -0.504 0.332) 1.844 1.956 ( 0.237 0.973 -0.010) 1.002 1.999 ( -0.927 -0.596 -0.207) 1.121 2.156 ( -0.398 -0.275 -0.216) 0.530 2.166 ( -0.482 -0.781 0.141) 0.929 2.219 ( -0.537 -0.005 -0.271) 0.601 2.228 ( -0.509 -0.155 -0.375) 0.651 2.300 ( 0.221 0.543 1.174) 1.312 2.323 ( -0.486 -0.293 -0.052) 0.569 2.354 ( -0.668 0.522 -0.637) 1.060 2.369 ( 0.609 0.051 0.349) 0.704 2.387 ( 2.203 -1.145 -0.527) 2.538 2.407 ( 0.311 -1.097 -0.005) 1.141 2.457 ( 1.787 0.131 -0.129) 1.797 2.487 ( 0.856 -1.369 0.214) 1.629 4.214 ( 0.026 0.137 -0.034) 0.143 4.225 ( 0.122 -0.336 0.200) 0.410 4.239 ( -0.092 0.171 0.123) 0.230 4.248 ( -0.113 -0.212 -0.279) 0.369 9.645 ( -0.851 1.071 -2.042) 2.458 9.710 ( 0.369 -0.746 1.704) 1.896 9.735 ( 0.494 -1.003 -0.801) 1.375 9.748 ( 0.848 -1.948 1.317) 2.500 9.826 ( 0.559 1.122 -0.376) 1.309 9.893 ( 1.534 -2.074 -0.167) 2.585 10.009 ( 1.715 -0.102 0.334) 1.750 10.051 ( 3.390 -1.752 0.723) 3.884 10.142 ( -1.605 3.138 -0.940) 3.647 10.198 ( -1.010 1.447 0.263) 1.784 10.213 ( -0.799 0.658 -0.804) 1.310 10.287 ( -0.585 -0.847 0.778) 1.290 ======================= Grid point 17 (12/40) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.364 ( 0.000 3.723 -0.000) 3.723 0.370 ( -0.000 4.533 0.000) 4.533 0.459 ( 0.000 1.182 -0.000) 1.182 0.496 ( 0.000 1.431 0.000) 1.431 0.560 ( 0.000 -1.580 0.000) 1.580 0.595 ( -0.000 0.434 0.000) 0.434 0.647 ( 0.000 3.605 0.000) 3.605 0.660 ( -0.000 -1.753 -0.000) 1.753 0.689 ( -0.000 -1.160 0.000) 1.160 0.772 ( 0.000 -1.901 0.000) 1.901 0.838 ( 0.000 2.365 -0.000) 2.365 0.857 ( 0.000 2.333 -0.000) 2.333 0.930 ( -0.000 -0.166 -0.000) 0.166 0.931 ( 0.000 -0.787 0.000) 0.787 0.954 ( 0.000 0.161 -0.000) 0.161 0.958 ( -0.000 0.106 0.000) 0.106 0.982 ( 0.000 -0.020 -0.000) 0.020 1.004 ( 0.000 -0.526 0.000) 0.526 1.086 ( 0.000 0.050 0.000) 0.050 1.105 ( 0.000 0.267 -0.000) 0.267 1.122 ( 0.000 -0.434 0.000) 0.434 1.132 ( -0.000 3.070 -0.000) 3.070 1.153 ( 0.000 -1.207 -0.000) 1.207 1.181 ( 0.000 2.487 0.000) 2.487 1.211 ( 0.000 0.907 -0.000) 0.907 1.248 ( 0.000 -0.388 -0.000) 0.388 1.262 ( 0.000 0.144 -0.000) 0.144 1.263 ( -0.000 0.369 0.000) 0.369 1.352 ( 0.000 0.569 -0.000) 0.569 1.360 ( 0.000 0.130 0.000) 0.130 1.392 ( -0.000 0.908 -0.000) 0.908 1.452 ( 0.000 -0.757 0.000) 0.757 1.503 ( 0.000 0.324 0.000) 0.324 1.546 ( -0.000 1.194 -0.000) 1.194 1.565 ( 0.000 -1.991 0.000) 1.991 1.595 ( 0.000 -0.995 -0.000) 0.995 1.732 ( 0.000 -0.311 -0.000) 0.311 1.769 ( -0.000 -0.825 0.000) 0.825 1.777 ( 0.000 -0.264 0.000) 0.264 1.791 ( 0.000 -1.681 0.000) 1.681 1.857 ( 0.000 0.389 0.000) 0.389 1.867 ( 0.000 -0.263 -0.000) 0.263 1.965 ( 0.000 0.646 -0.000) 0.646 1.985 ( 0.000 -0.277 -0.000) 0.277 2.151 ( 0.000 -0.415 0.000) 0.415 2.160 ( 0.000 -0.836 0.000) 0.836 2.211 ( 0.000 -0.134 0.000) 0.134 2.221 ( 0.000 -0.234 0.000) 0.234 2.310 ( -0.000 0.094 -0.000) 0.094 2.311 ( 0.000 -0.300 0.000) 0.300 2.343 ( 0.000 0.986 0.000) 0.986 2.376 ( 0.000 -0.197 0.000) 0.197 2.408 ( 0.000 -1.028 0.000) 1.028 2.416 ( 0.000 -1.405 0.000) 1.405 2.477 ( -0.000 -0.100 0.000) 0.100 2.492 ( 0.000 -0.713 -0.000) 0.713 4.214 ( 0.000 0.175 -0.000) 0.175 4.227 ( 0.000 -0.375 0.000) 0.375 4.238 ( 0.000 0.136 0.000) 0.136 4.246 ( 0.000 -0.206 -0.000) 0.206 9.634 ( 0.000 1.139 0.000) 1.139 9.716 ( 0.000 -0.369 0.000) 0.369 9.738 ( 0.000 -2.060 -0.000) 2.060 9.764 ( 0.000 -1.750 -0.000) 1.750 9.830 ( 0.000 1.828 0.000) 1.828 9.909 ( 0.000 -2.161 0.000) 2.161 10.029 ( 0.000 0.784 0.000) 0.784 10.088 ( 0.000 -0.191 0.000) 0.191 10.132 ( 0.000 0.976 0.000) 0.976 10.167 ( 0.000 0.502 -0.000) 0.502 10.213 ( 0.000 1.399 -0.000) 1.399 10.281 ( 0.000 -0.667 -0.000) 0.667 ======================= Grid point 21 (13/40) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( 0.000 -3.601 0.000) 3.601 0.390 ( 0.000 3.601 0.000) 3.601 0.401 ( 0.000 -2.546 0.000) 2.546 0.401 ( 0.000 2.546 0.000) 2.546 0.532 ( 0.000 -2.660 0.000) 2.660 0.532 ( 0.000 2.660 0.000) 2.660 0.691 ( 0.000 -5.271 0.000) 5.271 0.691 ( 0.000 5.271 0.000) 5.271 0.709 ( 0.000 -0.995 0.000) 0.995 0.709 ( 0.000 0.995 0.000) 0.995 0.761 ( 0.000 -1.453 0.000) 1.453 0.761 ( 0.000 1.453 0.000) 1.453 0.822 ( 0.000 -0.890 0.000) 0.890 0.822 ( 0.000 0.890 0.000) 0.890 0.951 ( 0.000 -0.246 0.000) 0.246 0.951 ( 0.000 0.246 0.000) 0.246 1.008 ( 0.000 -0.389 0.000) 0.389 1.008 ( 0.000 0.389 0.000) 0.389 1.139 ( 0.000 -2.447 0.000) 2.447 1.139 ( 0.000 2.447 0.000) 2.447 1.167 ( 0.000 -2.425 0.000) 2.425 1.167 ( 0.000 2.425 0.000) 2.425 1.214 ( 0.000 -0.362 0.000) 0.362 1.214 ( 0.000 0.362 0.000) 0.362 1.246 ( 0.000 -0.110 0.000) 0.110 1.246 ( 0.000 0.110 0.000) 0.110 1.330 ( 0.000 -0.131 0.000) 0.131 1.330 ( 0.000 0.131 0.000) 0.131 1.381 ( 0.000 -0.674 0.000) 0.674 1.381 ( 0.000 0.674 0.000) 0.674 1.414 ( 0.000 -1.848 0.000) 1.848 1.414 ( 0.000 1.848 0.000) 1.848 1.494 ( 0.000 -0.864 0.000) 0.864 1.494 ( 0.000 0.864 0.000) 0.864 1.570 ( 0.000 -0.287 0.000) 0.287 1.570 ( 0.000 0.287 0.000) 0.287 1.690 ( 0.000 -1.674 0.000) 1.674 1.690 ( 0.000 1.674 0.000) 1.674 1.783 ( 0.000 -1.745 0.000) 1.745 1.783 ( 0.000 1.745 0.000) 1.745 1.934 ( 0.000 -1.092 0.000) 1.092 1.934 ( 0.000 1.092 0.000) 1.092 2.009 ( 0.000 -1.284 0.000) 1.284 2.009 ( 0.000 1.284 0.000) 1.284 2.172 ( 0.000 -0.116 0.000) 0.116 2.172 ( 0.000 0.116 0.000) 0.116 2.249 ( 0.000 -0.186 0.000) 0.186 2.249 ( 0.000 0.186 0.000) 0.186 2.291 ( 0.000 -0.083 0.000) 0.083 2.291 ( 0.000 0.083 0.000) 0.083 2.335 ( 0.000 -1.238 0.000) 1.238 2.335 ( 0.000 1.238 0.000) 1.238 2.368 ( 0.000 -0.438 0.000) 0.438 2.368 ( 0.000 0.438 0.000) 0.438 2.400 ( 0.000 -0.377 0.000) 0.377 2.400 ( 0.000 0.377 0.000) 0.377 4.218 ( 0.000 -0.326 0.000) 0.326 4.218 ( 0.000 0.326 0.000) 0.326 4.246 ( 0.000 -0.201 0.000) 0.201 4.246 ( 0.000 0.201 0.000) 0.201 9.680 ( 0.000 -0.293 0.000) 0.293 9.680 ( 0.000 0.293 0.000) 0.293 9.742 ( 0.000 -0.581 0.000) 0.581 9.742 ( 0.000 0.581 0.000) 0.581 9.799 ( 0.000 -1.641 0.000) 1.641 9.799 ( 0.000 1.641 0.000) 1.641 9.899 ( 0.000 -1.974 0.000) 1.974 9.899 ( 0.000 1.974 0.000) 1.974 10.242 ( 0.000 -2.050 0.000) 2.050 10.242 ( 0.000 2.050 0.000) 2.050 10.279 ( 0.000 -0.212 0.000) 0.212 10.279 ( 0.000 0.212 0.000) 0.212 ======================= Grid point 23 (14/40) ======================= q-point: ( 0.17 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.382 ( 0.220 -2.588 -1.606) 3.054 0.382 ( 0.220 2.588 -1.606) 3.054 0.455 ( 3.717 -1.738 -0.386) 4.121 0.455 ( 3.717 1.738 -0.386) 4.121 0.537 ( 0.415 -2.801 2.614) 3.854 0.537 ( 0.415 2.801 2.614) 3.854 0.651 ( -2.526 -1.449 -1.458) 3.257 0.651 ( -2.526 1.449 -1.458) 3.257 0.736 ( 1.299 -1.883 2.506) 3.393 0.736 ( 1.299 1.883 2.506) 3.393 0.788 ( 2.117 -0.974 -0.094) 2.332 0.788 ( 2.117 0.974 -0.094) 2.332 0.853 ( 2.736 -0.798 -2.504) 3.794 0.853 ( 2.736 0.798 -2.504) 3.794 0.956 ( 0.617 -1.472 0.066) 1.597 0.956 ( 0.617 1.472 0.066) 1.597 0.997 ( -0.863 -0.921 0.273) 1.291 0.997 ( -0.863 0.921 0.273) 1.291 1.137 ( -1.055 -1.068 -1.365) 2.028 1.137 ( -1.055 1.068 -1.365) 2.028 1.161 ( 0.090 -1.686 2.159) 2.741 1.161 ( 0.090 1.686 2.159) 2.741 1.200 ( -0.161 -0.986 -0.021) 0.999 1.200 ( -0.161 0.986 -0.021) 0.999 1.232 ( -1.653 -0.773 -0.714) 1.960 1.232 ( -1.653 0.773 -0.714) 1.960 1.321 ( -1.124 -0.435 -0.309) 1.244 1.321 ( -1.124 0.435 -0.309) 1.244 1.385 ( -0.906 -1.327 0.150) 1.613 1.385 ( -0.906 1.327 0.150) 1.613 1.407 ( 0.445 -1.238 0.176) 1.327 1.407 ( 0.445 1.238 0.176) 1.327 1.502 ( 0.718 -0.421 0.119) 0.841 1.502 ( 0.718 0.421 0.119) 0.841 1.578 ( 0.561 -0.854 -0.339) 1.077 1.578 ( 0.561 0.854 -0.339) 1.077 1.702 ( 1.104 -0.854 0.237) 1.416 1.702 ( 1.104 0.854 0.237) 1.416 1.775 ( -0.564 -1.333 0.139) 1.454 1.775 ( -0.564 1.333 0.139) 1.454 1.909 ( -1.983 -1.184 0.573) 2.379 1.909 ( -1.983 1.184 0.573) 2.379 1.994 ( -0.898 -1.350 -0.323) 1.654 1.994 ( -0.898 1.350 -0.323) 1.654 2.167 ( -0.479 -0.174 -0.071) 0.515 2.167 ( -0.479 0.174 -0.071) 0.515 2.236 ( -0.606 -0.234 -0.611) 0.891 2.236 ( -0.606 0.234 -0.611) 0.891 2.314 ( 0.615 -0.669 0.968) 1.328 2.314 ( 0.615 0.669 0.968) 1.328 2.340 ( 0.970 -0.715 -0.249) 1.230 2.340 ( 0.970 0.715 -0.249) 1.230 2.378 ( 0.332 -0.611 -0.365) 0.785 2.378 ( 0.332 0.611 -0.365) 0.785 2.422 ( 2.141 -0.652 0.046) 2.239 2.422 ( 2.141 0.652 0.046) 2.239 4.218 ( -0.012 -0.275 0.054) 0.281 4.218 ( -0.012 0.275 0.054) 0.281 4.245 ( -0.037 -0.226 -0.045) 0.233 4.245 ( -0.037 0.226 -0.045) 0.233 9.688 ( 0.437 -0.383 0.930) 1.097 9.688 ( 0.437 0.383 0.930) 1.097 9.718 ( -0.995 -0.463 -2.107) 2.376 9.718 ( -0.995 0.463 -2.107) 2.376 9.824 ( 1.541 -0.764 1.078) 2.030 9.824 ( 1.541 0.764 1.078) 2.030 9.943 ( 3.422 -0.745 0.228) 3.509 9.943 ( 3.422 0.745 0.228) 3.509 10.237 ( -0.920 -1.052 -0.239) 1.418 10.237 ( -0.920 1.052 -0.239) 1.418 10.260 ( -1.117 -1.503 0.124) 1.877 10.260 ( -1.117 1.503 0.124) 1.877 ======================= Grid point 25 (15/40) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( 1.306 -0.968 -0.315) 1.656 0.400 ( 1.306 0.968 -0.315) 1.656 0.510 ( 1.020 -1.279 0.493) 1.708 0.510 ( 1.020 1.279 0.493) 1.708 0.547 ( -0.327 -1.932 1.844) 2.691 0.547 ( -0.327 1.932 1.844) 2.691 0.630 ( 1.655 -1.682 -2.322) 3.310 0.630 ( 1.655 1.682 -2.322) 3.310 0.740 ( -1.036 -2.113 0.513) 2.409 0.740 ( -1.036 2.113 0.513) 2.409 0.845 ( 2.821 -1.446 0.344) 3.189 0.845 ( 2.821 1.446 0.344) 3.189 0.903 ( 2.084 -0.965 -1.728) 2.874 0.903 ( 2.084 0.965 -1.728) 2.874 0.954 ( -0.846 -1.333 -0.160) 1.587 0.954 ( -0.846 1.333 -0.160) 1.587 0.993 ( 0.016 -0.389 1.554) 1.602 0.993 ( 0.016 0.389 1.554) 1.602 1.118 ( -0.360 -0.550 -0.331) 0.736 1.118 ( -0.360 0.550 -0.331) 0.736 1.150 ( -2.586 -0.391 0.064) 2.617 1.150 ( -2.586 0.391 0.064) 2.617 1.186 ( 0.728 -1.843 -0.577) 2.064 1.186 ( 0.728 1.843 -0.577) 2.064 1.223 ( 0.200 -1.579 -0.062) 1.593 1.223 ( 0.200 1.579 -0.062) 1.593 1.284 ( -1.751 -0.500 0.420) 1.869 1.284 ( -1.751 0.500 0.420) 1.869 1.361 ( -0.689 -0.877 0.182) 1.130 1.361 ( -0.689 0.877 0.182) 1.130 1.422 ( 0.413 -1.730 -0.212) 1.791 1.422 ( 0.413 1.730 -0.212) 1.791 1.516 ( 0.566 -1.047 0.332) 1.236 1.516 ( 0.566 1.047 0.332) 1.236 1.581 ( -0.318 -1.011 -0.277) 1.095 1.581 ( -0.318 1.011 -0.277) 1.095 1.730 ( 1.136 -0.844 -0.338) 1.454 1.730 ( 1.136 0.844 -0.338) 1.454 1.770 ( 0.076 -0.276 0.912) 0.956 1.770 ( 0.076 0.276 0.912) 0.956 1.874 ( -1.148 -0.677 -0.021) 1.333 1.874 ( -1.148 0.677 -0.021) 1.333 1.980 ( -0.342 -1.138 -0.143) 1.197 1.980 ( -0.342 1.138 -0.143) 1.197 2.155 ( -0.528 -0.217 -0.075) 0.575 2.155 ( -0.528 0.217 -0.075) 0.575 2.222 ( -0.608 -0.261 -0.480) 0.818 2.222 ( -0.608 0.261 -0.480) 0.818 2.313 ( -0.368 -0.646 0.700) 1.021 2.313 ( -0.368 0.646 0.700) 1.021 2.364 ( 0.654 -0.541 -0.319) 0.907 2.364 ( 0.654 0.541 -0.319) 0.907 2.384 ( 0.593 -0.911 -0.082) 1.090 2.384 ( 0.593 0.911 -0.082) 1.090 2.465 ( 1.496 -0.713 0.026) 1.657 2.465 ( 1.496 0.713 0.026) 1.657 4.218 ( 0.066 -0.245 0.075) 0.265 4.218 ( 0.066 0.245 0.075) 0.265 4.244 ( -0.112 -0.229 -0.068) 0.264 4.244 ( -0.112 0.229 -0.068) 0.264 9.684 ( -0.369 -2.368 -1.842) 3.023 9.684 ( -0.369 2.368 -1.842) 3.023 9.719 ( 0.592 -1.106 1.861) 2.245 9.719 ( 0.592 1.106 1.861) 2.245 9.856 ( 1.242 -1.519 -0.078) 1.964 9.856 ( 1.242 1.519 -0.078) 1.964 10.016 ( 3.048 -1.093 0.286) 3.251 10.016 ( 3.048 1.093 0.286) 3.251 10.193 ( -2.323 -1.456 -0.633) 2.814 10.193 ( -2.323 1.456 -0.633) 2.814 10.254 ( -0.011 -2.193 0.414) 2.232 10.254 ( -0.011 2.193 0.414) 2.232 ======================= Grid point 27 (16/40) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( 0.000 -0.794 0.000) 0.794 0.417 ( 0.000 0.794 0.000) 0.794 0.505 ( 0.000 -1.150 0.000) 1.150 0.505 ( 0.000 1.150 0.000) 1.150 0.559 ( 0.000 -2.680 0.000) 2.680 0.559 ( 0.000 2.680 -0.000) 2.680 0.656 ( 0.000 -1.493 0.000) 1.493 0.656 ( 0.000 1.493 0.000) 1.493 0.720 ( -0.000 -3.012 -0.000) 3.012 0.720 ( 0.000 3.012 0.000) 3.012 0.884 ( 0.000 -0.139 -0.000) 0.139 0.884 ( 0.000 0.139 0.000) 0.139 0.920 ( 0.000 -2.162 -0.000) 2.162 0.920 ( 0.000 2.162 -0.000) 2.162 0.948 ( -0.000 -1.084 0.000) 1.084 0.948 ( -0.000 1.084 0.000) 1.084 0.990 ( 0.000 -0.542 -0.000) 0.542 0.990 ( 0.000 0.542 0.000) 0.542 1.099 ( 0.000 -0.942 0.000) 0.942 1.099 ( 0.000 0.942 0.000) 0.942 1.125 ( 0.000 -0.991 0.000) 0.991 1.125 ( 0.000 0.991 -0.000) 0.991 1.202 ( 0.000 -2.968 -0.000) 2.968 1.202 ( 0.000 2.968 -0.000) 2.968 1.220 ( -0.000 -0.690 0.000) 0.690 1.220 ( 0.000 0.690 0.000) 0.690 1.269 ( 0.000 -0.341 -0.000) 0.341 1.269 ( 0.000 0.341 0.000) 0.341 1.357 ( 0.000 -0.091 0.000) 0.091 1.357 ( 0.000 0.091 0.000) 0.091 1.424 ( 0.000 -1.578 -0.000) 1.578 1.424 ( 0.000 1.578 -0.000) 1.578 1.526 ( 0.000 -1.548 0.000) 1.548 1.526 ( 0.000 1.548 -0.000) 1.548 1.573 ( 0.000 -1.156 0.000) 1.156 1.573 ( 0.000 1.156 -0.000) 1.156 1.741 ( 0.000 -1.151 -0.000) 1.151 1.741 ( 0.000 1.151 0.000) 1.151 1.775 ( 0.000 -0.142 -0.000) 0.142 1.775 ( 0.000 0.142 0.000) 0.142 1.863 ( 0.000 -0.214 -0.000) 0.214 1.863 ( 0.000 0.214 0.000) 0.214 1.977 ( 0.000 -0.481 -0.000) 0.481 1.977 ( 0.000 0.481 -0.000) 0.481 2.149 ( 0.000 -0.212 0.000) 0.212 2.149 ( 0.000 0.212 0.000) 0.212 2.214 ( 0.000 -0.338 -0.000) 0.338 2.214 ( 0.000 0.338 0.000) 0.338 2.310 ( 0.000 -0.077 0.000) 0.077 2.310 ( 0.000 0.077 0.000) 0.077 2.368 ( 0.000 -0.965 0.000) 0.965 2.368 ( 0.000 0.965 0.000) 0.965 2.394 ( 0.000 -0.276 -0.000) 0.276 2.394 ( 0.000 0.276 0.000) 0.276 2.480 ( -0.000 -0.393 0.000) 0.393 2.480 ( 0.000 0.393 0.000) 0.393 4.219 ( 0.000 -0.321 -0.000) 0.321 4.219 ( 0.000 0.321 -0.000) 0.321 4.242 ( 0.000 -0.182 0.000) 0.182 4.242 ( 0.000 0.182 -0.000) 0.182 9.678 ( 0.000 -2.828 -0.000) 2.828 9.678 ( 0.000 2.828 0.000) 2.828 9.729 ( 0.000 -1.454 -0.000) 1.454 9.729 ( 0.000 1.454 0.000) 1.454 9.870 ( 0.000 -1.786 0.000) 1.786 9.870 ( 0.000 1.786 0.000) 1.786 10.054 ( 0.000 -1.774 0.000) 1.774 10.054 ( 0.000 1.774 -0.000) 1.774 10.163 ( 0.000 -0.958 0.000) 0.958 10.163 ( -0.000 0.958 0.000) 0.958 10.254 ( 0.000 -1.887 -0.000) 1.887 10.254 ( 0.000 1.887 0.000) 1.887 ======================= Grid point 49 (17/40) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.163 ( -8.764 0.000 8.494) 12.205 0.169 ( -4.381 0.000 7.998) 9.120 0.305 ( 3.142 0.000 1.892) 3.668 0.354 ( 8.222 0.000 -9.096) 12.261 0.380 ( -0.374 0.000 6.809) 6.819 0.524 ( -3.577 0.000 4.027) 5.386 0.613 ( 0.494 0.000 -7.500) 7.517 0.628 ( 0.796 0.000 -5.071) 5.133 0.633 ( -1.893 0.000 3.902) 4.337 0.693 ( -1.185 0.000 1.787) 2.144 0.746 ( -0.308 0.000 -2.432) 2.452 0.776 ( 4.115 0.000 -1.364) 4.335 0.844 ( -0.957 0.000 2.332) 2.521 0.904 ( 0.344 0.000 -2.271) 2.297 0.949 ( -1.601 0.000 3.402) 3.760 1.008 ( 1.250 0.000 -0.618) 1.394 1.015 ( -1.053 0.000 1.118) 1.535 1.040 ( -1.981 0.000 -1.903) 2.747 1.052 ( 1.057 0.000 -0.142) 1.066 1.081 ( 0.227 0.000 -2.272) 2.284 1.200 ( -3.095 0.000 -0.250) 3.105 1.205 ( 0.067 0.000 -0.659) 0.662 1.228 ( 0.771 0.000 0.000) 0.771 1.229 ( -1.487 0.000 1.310) 1.982 1.235 ( 1.486 0.000 -0.738) 1.659 1.255 ( 1.533 0.000 -1.263) 1.986 1.344 ( 0.944 0.000 2.935) 3.083 1.360 ( 0.410 0.000 0.992) 1.073 1.378 ( 1.374 0.000 0.105) 1.378 1.383 ( -5.890 0.000 0.816) 5.946 1.398 ( 1.106 0.000 1.774) 2.090 1.449 ( -0.522 0.000 -1.949) 2.018 1.498 ( 4.386 0.000 0.268) 4.395 1.511 ( -1.011 0.000 -1.005) 1.426 1.540 ( 0.623 0.000 0.114) 0.634 1.553 ( -0.974 0.000 -1.076) 1.451 1.623 ( 2.045 0.000 3.913) 4.415 1.716 ( -2.323 0.000 -4.670) 5.216 1.864 ( 0.765 0.000 1.540) 1.720 1.877 ( -0.334 0.000 -0.076) 0.343 1.913 ( -0.385 0.000 0.035) 0.386 1.919 ( 0.446 0.000 -0.572) 0.725 2.001 ( 0.203 0.000 1.933) 1.943 2.034 ( -0.042 0.000 -0.891) 0.892 2.185 ( -0.291 0.000 0.116) 0.313 2.197 ( 0.025 0.000 -0.937) 0.937 2.221 ( -0.313 0.000 0.720) 0.785 2.240 ( 0.147 0.000 -0.738) 0.752 2.297 ( 1.078 0.000 1.630) 1.954 2.307 ( -0.267 0.000 1.023) 1.057 2.320 ( -0.853 0.000 0.294) 0.903 2.331 ( 0.248 0.000 -0.986) 1.016 2.345 ( 0.401 0.000 -0.570) 0.696 2.359 ( -2.200 0.000 -1.053) 2.439 2.462 ( 1.934 0.000 0.291) 1.956 2.467 ( 0.052 0.000 -0.143) 0.152 4.217 ( -0.256 0.000 0.487) 0.550 4.229 ( 0.326 0.000 -0.535) 0.627 4.238 ( 0.244 0.000 0.493) 0.550 4.249 ( -0.287 0.000 -0.427) 0.515 9.675 ( -0.254 0.000 1.454) 1.476 9.707 ( -0.554 0.000 -1.644) 1.735 9.745 ( -2.367 0.000 1.386) 2.743 9.799 ( 2.513 0.000 -3.612) 4.400 9.888 ( 0.095 0.000 4.529) 4.530 9.960 ( -2.787 0.000 3.180) 4.228 9.980 ( 0.142 0.000 -3.563) 3.566 10.014 ( 3.491 0.000 -1.882) 3.966 10.080 ( 1.284 0.000 0.794) 1.510 10.098 ( -1.051 0.000 -0.762) 1.298 10.273 ( 2.219 0.000 0.641) 2.310 10.286 ( -4.675 0.000 -0.487) 4.701 ======================= Grid point 50 (18/40) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.158 ( 2.555 0.000 5.086) 5.692 0.218 ( 12.281 0.000 -2.691) 12.572 0.410 ( 5.230 0.000 -4.391) 6.829 0.414 ( -3.145 0.000 7.746) 8.360 0.441 ( -0.872 0.000 -8.198) 8.244 0.481 ( 4.713 0.000 8.306) 9.550 0.566 ( 0.738 0.000 2.514) 2.620 0.606 ( -0.952 0.000 3.336) 3.469 0.652 ( 0.710 0.000 -3.752) 3.819 0.740 ( 1.779 0.000 -3.236) 3.693 0.766 ( 5.299 0.000 -3.487) 6.343 0.780 ( -4.094 0.000 2.387) 4.739 0.847 ( -3.636 0.000 -0.943) 3.756 0.852 ( 3.013 0.000 0.986) 3.170 0.953 ( 0.486 0.000 2.270) 2.321 0.998 ( -0.680 0.000 -0.070) 0.684 1.004 ( -1.430 0.000 1.738) 2.251 1.034 ( 0.656 0.000 -1.593) 1.722 1.058 ( -0.149 0.000 0.098) 0.178 1.067 ( -0.101 0.000 -0.016) 0.103 1.102 ( -2.744 0.000 -0.776) 2.852 1.178 ( -0.888 0.000 -0.151) 0.901 1.197 ( -1.390 0.000 0.716) 1.563 1.245 ( 1.463 0.000 -1.068) 1.811 1.269 ( -1.948 0.000 -0.092) 1.951 1.282 ( -0.122 0.000 1.553) 1.558 1.327 ( -3.624 0.000 -0.569) 3.668 1.336 ( -3.165 0.000 -0.604) 3.222 1.352 ( -0.438 0.000 -2.067) 2.113 1.358 ( -0.274 0.000 1.456) 1.481 1.414 ( -0.346 0.000 3.413) 3.430 1.459 ( 0.224 0.000 -0.156) 0.273 1.519 ( 1.672 0.000 -2.409) 2.933 1.528 ( -2.289 0.000 -0.543) 2.352 1.551 ( 1.506 0.000 0.399) 1.558 1.558 ( 1.721 0.000 0.363) 1.758 1.699 ( 3.382 0.000 2.968) 4.499 1.722 ( 2.760 0.000 -4.033) 4.887 1.855 ( -1.271 0.000 0.120) 1.277 1.863 ( -1.072 0.000 0.572) 1.215 1.884 ( -1.971 0.000 -0.263) 1.989 1.917 ( 0.293 0.000 -0.803) 0.855 1.977 ( -2.154 0.000 1.886) 2.863 2.008 ( -1.845 0.000 -1.838) 2.604 2.175 ( -0.644 0.000 0.633) 0.903 2.203 ( 0.322 0.000 -0.689) 0.760 2.214 ( -0.322 0.000 0.855) 0.914 2.237 ( -0.174 0.000 -0.759) 0.779 2.309 ( -0.209 0.000 -1.299) 1.316 2.315 ( 0.367 0.000 2.152) 2.183 2.342 ( 2.864 0.000 1.257) 3.127 2.362 ( 0.394 0.000 0.522) 0.654 2.369 ( 2.947 0.000 -1.098) 3.145 2.382 ( 2.214 0.000 1.462) 2.653 2.458 ( -0.679 0.000 -0.399) 0.787 2.503 ( 1.673 0.000 -3.123) 3.543 4.214 ( -0.160 0.000 0.352) 0.387 4.236 ( 0.413 0.000 -0.451) 0.611 4.241 ( -0.368 0.000 -0.555) 0.666 4.244 ( 0.150 0.000 0.646) 0.663 9.667 ( -0.714 0.000 1.855) 1.988 9.700 ( 0.500 0.000 -0.865) 0.999 9.733 ( 0.740 0.000 0.449) 0.865 9.830 ( 0.538 0.000 -2.470) 2.528 9.874 ( -2.721 0.000 2.781) 3.891 9.933 ( 0.456 0.000 3.391) 3.421 9.965 ( -0.388 0.000 -3.581) 3.602 10.058 ( 0.756 0.000 -1.371) 1.565 10.085 ( 0.235 0.000 -1.171) 1.194 10.113 ( 1.500 0.000 1.170) 1.902 10.224 ( -0.961 0.000 -0.233) 0.989 10.312 ( 0.824 0.000 1.227) 1.477 ======================= Grid point 51 (19/40) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.245 ( 3.704 0.000 -2.733) 4.603 0.322 ( -4.135 0.000 2.713) 4.945 0.398 ( 1.300 0.000 -1.076) 1.687 0.449 ( 5.677 0.000 0.282) 5.684 0.502 ( 4.634 0.000 -3.875) 6.041 0.617 ( 1.237 0.000 4.091) 4.274 0.628 ( 2.842 0.000 -1.219) 3.093 0.660 ( -2.702 0.000 2.099) 3.421 0.672 ( 9.984 0.000 2.120) 10.207 0.700 ( -0.247 0.000 -2.285) 2.298 0.712 ( -1.458 0.000 1.096) 1.824 0.801 ( -0.804 0.000 0.199) 0.828 0.872 ( 2.924 0.000 -1.174) 3.151 0.879 ( -2.134 0.000 4.195) 4.706 0.967 ( -0.228 0.000 -2.719) 2.729 0.970 ( 0.630 0.000 -0.200) 0.661 0.996 ( 0.823 0.000 0.406) 0.918 1.033 ( -0.049 0.000 1.712) 1.713 1.073 ( -0.129 0.000 -2.083) 2.087 1.083 ( 0.526 0.000 -1.691) 1.771 1.096 ( 1.691 0.000 0.422) 1.743 1.147 ( -1.087 0.000 0.727) 1.308 1.172 ( -0.922 0.000 1.070) 1.413 1.195 ( -5.686 0.000 -2.717) 6.302 1.206 ( -4.514 0.000 1.751) 4.841 1.231 ( -2.843 0.000 -0.010) 2.843 1.277 ( -0.145 0.000 0.360) 0.388 1.310 ( -1.144 0.000 -1.181) 1.644 1.312 ( -1.411 0.000 -1.151) 1.821 1.355 ( 0.653 0.000 -1.269) 1.427 1.395 ( -1.950 0.000 3.675) 4.160 1.444 ( -1.355 0.000 -1.693) 2.168 1.507 ( 0.515 0.000 0.694) 0.864 1.550 ( 0.468 0.000 -0.162) 0.495 1.589 ( 2.372 0.000 -0.304) 2.392 1.603 ( 1.968 0.000 1.111) 2.260 1.749 ( 0.324 0.000 -1.962) 1.989 1.760 ( 1.744 0.000 0.388) 1.786 1.828 ( -1.942 0.000 0.484) 2.002 1.840 ( -1.091 0.000 0.764) 1.332 1.855 ( 0.097 0.000 1.261) 1.264 1.920 ( 0.091 0.000 -1.261) 1.264 1.941 ( -1.505 0.000 1.691) 2.264 1.968 ( -1.055 0.000 -2.727) 2.924 2.173 ( 0.225 0.000 0.879) 0.907 2.203 ( -0.091 0.000 -0.579) 0.586 2.206 ( -0.516 0.000 0.637) 0.820 2.228 ( -0.562 0.000 -0.687) 0.887 2.309 ( 0.429 0.000 -1.129) 1.208 2.322 ( -0.190 0.000 1.494) 1.506 2.357 ( -0.678 0.000 1.680) 1.812 2.392 ( 0.681 0.000 1.039) 1.242 2.426 ( 2.133 0.000 0.423) 2.175 2.430 ( 2.835 0.000 -1.500) 3.207 2.446 ( -0.400 0.000 0.984) 1.063 2.515 ( 0.052 0.000 -2.380) 2.380 4.212 ( -0.053 0.000 0.308) 0.312 4.232 ( -0.319 0.000 -0.704) 0.773 4.244 ( 0.441 0.000 -0.284) 0.525 4.246 ( -0.086 0.000 0.656) 0.661 9.661 ( -0.126 0.000 2.061) 2.065 9.723 ( 1.435 0.000 -0.688) 1.591 9.763 ( 1.945 0.000 -1.114) 2.241 9.800 ( -2.536 0.000 1.275) 2.838 9.834 ( -1.310 0.000 1.656) 2.112 9.949 ( -0.406 0.000 -4.244) 4.263 9.967 ( 1.756 0.000 1.921) 2.603 10.054 ( -0.842 0.000 0.226) 0.872 10.102 ( 1.323 0.000 -0.956) 1.632 10.142 ( 0.571 0.000 0.942) 1.101 10.215 ( 0.209 0.000 -0.411) 0.461 10.310 ( -0.922 0.000 -0.397) 1.004 ======================= Grid point 52 (20/40) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.222 ( -5.282 0.000 2.028) 5.658 0.315 ( 4.769 0.000 -5.711) 7.440 0.479 ( -1.591 0.000 0.376) 1.635 0.479 ( 3.623 0.000 0.634) 3.678 0.533 ( -6.993 0.000 3.545) 7.841 0.588 ( 3.764 0.000 -1.289) 3.979 0.647 ( -0.706 0.000 1.556) 1.709 0.660 ( 0.803 0.000 -1.842) 2.009 0.694 ( 0.654 0.000 2.514) 2.598 0.727 ( -2.999 0.000 2.348) 3.809 0.797 ( 3.245 0.000 -1.678) 3.653 0.799 ( -2.244 0.000 -1.080) 2.490 0.917 ( 7.684 0.000 1.056) 7.756 0.939 ( 2.907 0.000 1.799) 3.419 0.947 ( -3.064 0.000 -1.148) 3.272 0.972 ( -1.684 0.000 0.518) 1.762 0.991 ( -0.292 0.000 0.060) 0.298 0.999 ( -3.291 0.000 -1.475) 3.606 1.042 ( -1.405 0.000 -1.738) 2.235 1.043 ( 0.979 0.000 -1.406) 1.713 1.112 ( -3.125 0.000 1.301) 3.385 1.131 ( 2.150 0.000 0.938) 2.346 1.154 ( -0.535 0.000 0.182) 0.565 1.175 ( -0.864 0.000 1.482) 1.716 1.192 ( 2.777 0.000 -0.617) 2.845 1.197 ( 1.524 0.000 1.285) 1.993 1.243 ( -0.998 0.000 -2.079) 2.306 1.264 ( -1.736 0.000 -2.915) 3.392 1.324 ( 0.710 0.000 2.966) 3.050 1.366 ( -0.667 0.000 2.192) 2.291 1.380 ( -0.390 0.000 -2.204) 2.238 1.417 ( 1.095 0.000 -2.158) 2.420 1.532 ( 1.356 0.000 0.609) 1.487 1.538 ( -0.877 0.000 -0.112) 0.884 1.622 ( -0.957 0.000 1.197) 1.533 1.639 ( 1.499 0.000 0.010) 1.499 1.744 ( 0.187 0.000 -0.924) 0.943 1.747 ( -1.930 0.000 -1.491) 2.439 1.826 ( 0.977 0.000 1.099) 1.471 1.828 ( -0.161 0.000 0.800) 0.816 1.868 ( 0.750 0.000 1.961) 2.100 1.912 ( -0.495 0.000 -1.961) 2.023 1.918 ( -0.998 0.000 1.372) 1.696 1.963 ( 0.947 0.000 -2.299) 2.487 2.184 ( 0.551 0.000 1.106) 1.236 2.198 ( -0.320 0.000 0.523) 0.613 2.202 ( 0.077 0.000 -0.679) 0.683 2.214 ( -0.390 0.000 -0.582) 0.701 2.308 ( -1.116 0.000 0.582) 1.258 2.322 ( 0.955 0.000 -0.555) 1.104 2.357 ( 0.302 0.000 2.168) 2.189 2.392 ( -0.199 0.000 -0.421) 0.465 2.434 ( -1.061 0.000 1.158) 1.571 2.463 ( 0.721 0.000 1.331) 1.513 2.476 ( 1.622 0.000 -1.883) 2.485 2.496 ( -1.302 0.000 -1.631) 2.087 4.213 ( 0.115 0.000 0.360) 0.378 4.226 ( -0.142 0.000 -0.731) 0.744 4.243 ( -0.301 0.000 0.543) 0.621 4.252 ( 0.330 0.000 -0.210) 0.391 9.670 ( 0.408 0.000 2.553) 2.586 9.728 ( -0.766 0.000 -2.385) 2.504 9.771 ( -0.753 0.000 1.406) 1.595 9.802 ( 1.980 0.000 -1.411) 2.432 9.824 ( 0.273 0.000 3.796) 3.806 9.926 ( -1.029 0.000 -4.944) 5.050 10.003 ( 1.118 0.000 2.029) 2.316 10.032 ( -0.973 0.000 0.065) 0.975 10.127 ( -1.713 0.000 -0.204) 1.725 10.129 ( 1.187 0.000 -0.184) 1.201 10.240 ( 1.861 0.000 1.266) 2.251 10.280 ( -1.491 0.000 -1.939) 2.446 ======================= Grid point 53 (21/40) ======================= q-point: (-0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.140 ( -2.078 0.000 4.294) 4.770 0.358 ( -3.746 0.000 0.302) 3.758 0.414 ( -5.167 0.000 2.158) 5.599 0.422 ( -3.368 0.000 -1.897) 3.865 0.491 ( 0.919 0.000 -3.211) 3.340 0.609 ( -1.108 0.000 0.747) 1.336 0.637 ( -3.916 0.000 3.205) 5.060 0.669 ( 0.575 0.000 0.568) 0.808 0.670 ( 0.592 0.000 -1.909) 1.999 0.685 ( 1.013 0.000 -0.055) 1.015 0.782 ( -2.958 0.000 2.710) 4.012 0.824 ( -3.400 0.000 -5.065) 6.100 0.848 ( -4.348 0.000 0.837) 4.428 0.884 ( 1.038 0.000 3.542) 3.691 0.981 ( 0.320 0.000 -4.301) 4.313 0.987 ( 0.372 0.000 -0.487) 0.613 0.991 ( -0.923 0.000 0.829) 1.241 1.030 ( 1.076 0.000 1.721) 2.029 1.031 ( 0.806 0.000 0.038) 0.807 1.050 ( -0.995 0.000 0.966) 1.386 1.125 ( 4.540 0.000 1.233) 4.705 1.136 ( -0.542 0.000 -0.332) 0.635 1.178 ( 3.243 0.000 -1.624) 3.626 1.188 ( 1.547 0.000 -0.737) 1.714 1.249 ( 2.439 0.000 -1.730) 2.990 1.252 ( 2.468 0.000 0.100) 2.470 1.259 ( 1.661 0.000 -0.867) 1.874 1.269 ( 3.735 0.000 2.067) 4.269 1.329 ( -2.670 0.000 -1.583) 3.104 1.332 ( 0.265 0.000 0.525) 0.588 1.391 ( 1.840 0.000 2.969) 3.493 1.451 ( 0.943 0.000 -1.354) 1.650 1.529 ( 0.165 0.000 -1.229) 1.240 1.555 ( 0.330 0.000 0.295) 0.443 1.571 ( -3.093 0.000 1.034) 3.261 1.630 ( -1.943 0.000 -1.131) 2.249 1.708 ( -2.045 0.000 1.395) 2.475 1.766 ( 1.395 0.000 -0.845) 1.631 1.834 ( 0.803 0.000 0.506) 0.949 1.846 ( 0.793 0.000 0.171) 0.811 1.897 ( -0.460 0.000 -2.582) 2.622 1.900 ( 1.522 0.000 3.204) 3.547 1.907 ( 0.165 0.000 0.025) 0.167 1.985 ( 1.494 0.000 -2.074) 2.556 2.194 ( 0.051 0.000 0.249) 0.254 2.198 ( -0.051 0.000 -1.224) 1.225 2.199 ( 0.296 0.000 1.799) 1.823 2.219 ( 0.690 0.000 -0.491) 0.847 2.289 ( -0.728 0.000 0.575) 0.928 2.341 ( 0.648 0.000 -0.148) 0.665 2.373 ( 0.743 0.000 2.046) 2.177 2.383 ( -1.071 0.000 0.643) 1.249 2.407 ( -1.214 0.000 -0.744) 1.424 2.443 ( -2.941 0.000 -0.807) 3.049 2.463 ( -0.819 0.000 2.141) 2.292 2.499 ( 0.411 0.000 -3.105) 3.132 4.218 ( 0.216 0.000 0.511) 0.555 4.223 ( 0.050 0.000 -0.686) 0.688 4.237 ( -0.349 0.000 0.362) 0.503 4.256 ( 0.097 0.000 -0.206) 0.228 9.680 ( -0.083 0.000 2.629) 2.630 9.712 ( -0.011 0.000 -2.278) 2.278 9.756 ( -0.498 0.000 -0.398) 0.638 9.843 ( 1.759 0.000 0.228) 1.774 9.851 ( 0.992 0.000 4.264) 4.378 9.883 ( -1.611 0.000 -4.986) 5.240 10.018 ( -0.214 0.000 2.764) 2.772 10.020 ( -0.009 0.000 -2.234) 2.234 10.086 ( -1.898 0.000 0.324) 1.925 10.143 ( -0.104 0.000 0.620) 0.629 10.247 ( -0.934 0.000 -2.621) 2.782 10.286 ( 2.015 0.000 1.570) 2.554 ======================= Grid point 54 (22/40) ======================= q-point: (-0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.166 ( 2.434 0.000 7.862) 8.230 0.246 ( -3.470 0.000 1.232) 3.682 0.297 ( -4.322 0.000 -1.069) 4.452 0.347 ( -2.873 0.000 -2.012) 3.507 0.511 ( -10.408 0.000 7.107) 12.603 0.555 ( 4.256 0.000 -5.679) 7.097 0.563 ( -3.070 0.000 3.434) 4.607 0.658 ( -1.160 0.000 -5.847) 5.961 0.675 ( -3.106 0.000 4.554) 5.512 0.694 ( 2.529 0.000 0.828) 2.661 0.721 ( 0.588 0.000 -5.266) 5.298 0.760 ( -0.949 0.000 2.287) 2.476 0.840 ( 0.366 0.000 -0.353) 0.508 0.888 ( -0.224 0.000 -0.130) 0.259 0.984 ( -0.815 0.000 0.011) 0.815 0.984 ( 1.180 0.000 -0.825) 1.440 1.010 ( -0.349 0.000 2.694) 2.717 1.015 ( 2.226 0.000 0.807) 2.368 1.060 ( 0.980 0.000 -0.256) 1.013 1.060 ( -0.632 0.000 -1.347) 1.488 1.139 ( 3.608 0.000 -2.257) 4.256 1.180 ( -0.396 0.000 -0.209) 0.448 1.228 ( 0.994 0.000 -2.790) 2.962 1.240 ( 0.899 0.000 0.671) 1.122 1.258 ( -0.813 0.000 1.254) 1.495 1.297 ( 2.477 0.000 0.872) 2.626 1.304 ( 0.229 0.000 0.544) 0.590 1.325 ( 1.978 0.000 -0.296) 2.000 1.329 ( 2.509 0.000 0.167) 2.514 1.359 ( 2.233 0.000 0.978) 2.437 1.436 ( 1.740 0.000 2.426) 2.985 1.457 ( 0.295 0.000 -0.668) 0.730 1.504 ( -2.647 0.000 -1.366) 2.979 1.528 ( -0.043 0.000 -0.350) 0.352 1.557 ( -1.286 0.000 -0.191) 1.300 1.580 ( -2.148 0.000 -1.817) 2.814 1.649 ( -3.679 0.000 2.805) 4.626 1.765 ( -0.998 0.000 -3.150) 3.304 1.859 ( 0.074 0.000 0.891) 0.894 1.866 ( 1.102 0.000 -0.077) 1.104 1.887 ( 1.150 0.000 -1.897) 2.218 1.907 ( 0.308 0.000 0.553) 0.633 1.959 ( 2.717 0.000 2.158) 3.470 2.017 ( 1.659 0.000 -1.647) 2.337 2.194 ( -0.178 0.000 0.163) 0.241 2.198 ( 0.261 0.000 -1.272) 1.298 2.210 ( 0.540 0.000 1.608) 1.696 2.232 ( 0.620 0.000 -0.764) 0.984 2.282 ( 0.016 0.000 0.943) 0.943 2.335 ( -1.676 0.000 1.009) 1.957 2.351 ( -1.174 0.000 0.224) 1.195 2.369 ( -2.783 0.000 -0.870) 2.915 2.369 ( -2.579 0.000 -0.378) 2.606 2.399 ( 0.285 0.000 1.181) 1.215 2.459 ( 0.341 0.000 0.905) 0.967 2.474 ( -2.203 0.000 -3.446) 4.090 4.221 ( -0.136 0.000 0.662) 0.676 4.225 ( 0.198 0.000 -0.611) 0.642 4.234 ( 0.058 0.000 0.257) 0.264 4.255 ( -0.172 0.000 -0.292) 0.339 9.678 ( -0.414 0.000 1.606) 1.659 9.714 ( 0.335 0.000 -2.019) 2.047 9.761 ( 1.371 0.000 -2.283) 2.663 9.809 ( -3.167 0.000 -0.692) 3.242 9.875 ( 0.384 0.000 4.258) 4.275 9.916 ( 3.745 0.000 -1.290) 3.961 10.004 ( -1.776 0.000 3.233) 3.689 10.011 ( -0.527 0.000 -3.368) 3.409 10.064 ( -0.089 0.000 0.856) 0.860 10.125 ( -1.352 0.000 0.086) 1.355 10.240 ( 0.751 0.000 -1.432) 1.617 10.324 ( 0.997 0.000 0.317) 1.046 ======================= Grid point 55 (23/40) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.228 ( -0.764 4.969 4.451) 6.715 0.230 ( -3.617 3.914 6.258) 8.220 0.356 ( 3.763 3.345 -4.074) 6.477 0.401 ( 4.228 3.791 -7.247) 9.207 0.468 ( -3.021 6.924 8.868) 11.650 0.527 ( -3.062 0.566 3.613) 4.770 0.604 ( -0.990 -1.645 3.771) 4.231 0.621 ( 0.859 -0.348 -3.939) 4.047 0.648 ( -1.453 2.093 -2.787) 3.776 0.679 ( 1.475 -0.854 -1.822) 2.495 0.736 ( -0.791 -0.342 0.301) 0.913 0.776 ( 3.890 -0.119 -2.561) 4.659 0.846 ( -2.309 0.129 1.733) 2.890 0.893 ( 1.278 -1.075 -1.642) 2.342 0.952 ( -1.261 0.332 2.927) 3.204 0.992 ( -0.241 -0.911 1.213) 1.536 1.017 ( 0.665 -0.411 -1.375) 1.582 1.029 ( -0.295 0.193 -0.062) 0.358 1.048 ( 0.179 -0.340 0.016) 0.385 1.071 ( 0.121 -0.323 -2.262) 2.288 1.195 ( -1.223 -0.857 -0.011) 1.493 1.201 ( -1.038 -0.369 -0.373) 1.163 1.223 ( -0.024 -0.253 0.460) 0.525 1.232 ( 0.342 0.258 0.166) 0.459 1.239 ( 0.427 0.093 -0.534) 0.690 1.245 ( 0.698 0.122 -0.783) 1.056 1.331 ( 1.079 -0.596 1.834) 2.210 1.345 ( -0.922 -0.589 0.442) 1.180 1.371 ( -1.919 -0.347 1.725) 2.603 1.380 ( -0.484 -0.118 2.164) 2.221 1.434 ( 2.765 0.586 -1.537) 3.217 1.441 ( -0.663 -0.112 -0.813) 1.055 1.478 ( 1.873 -0.362 1.488) 2.419 1.515 ( -1.004 -0.265 -1.653) 1.952 1.549 ( 0.481 0.823 -0.029) 0.953 1.552 ( -1.116 0.210 -0.420) 1.211 1.636 ( 1.988 1.066 2.891) 3.667 1.709 ( -2.223 -0.524 -3.784) 4.420 1.838 ( 0.633 -2.006 1.860) 2.808 1.861 ( -0.171 -1.495 -0.377) 1.551 1.915 ( 0.467 0.195 0.257) 0.568 1.931 ( -0.229 1.008 -1.274) 1.640 2.002 ( 0.186 -0.133 2.022) 2.035 2.034 ( 0.016 -0.087 -0.786) 0.790 2.183 ( -0.465 -0.045 0.532) 0.708 2.207 ( 0.189 -0.786 0.793) 1.132 2.208 ( -0.029 0.576 -1.420) 1.532 2.235 ( -0.437 -0.438 -1.364) 1.498 2.301 ( 1.173 0.031 1.771) 2.125 2.303 ( 0.486 -0.121 0.998) 1.116 2.315 ( -0.845 -0.125 0.528) 1.004 2.343 ( -0.151 0.642 -0.495) 0.824 2.358 ( 0.471 0.901 -1.041) 1.455 2.364 ( -1.706 0.377 -1.211) 2.126 2.428 ( 0.899 -2.098 1.373) 2.663 2.451 ( 0.089 -1.473 -0.612) 1.598 4.217 ( -0.176 -0.007 0.543) 0.571 4.230 ( 0.220 0.015 -0.546) 0.588 4.237 ( 0.235 -0.060 0.443) 0.505 4.248 ( -0.271 -0.111 -0.423) 0.514 9.672 ( -0.363 -0.093 0.973) 1.043 9.696 ( 0.143 -0.628 -1.197) 1.359 9.741 ( -0.887 -0.401 1.195) 1.541 9.783 ( 0.440 -1.974 -1.694) 2.638 9.855 ( 0.756 -2.020 3.266) 3.914 9.904 ( -2.939 -1.911 3.049) 4.646 9.929 ( -0.113 -4.108 -0.565) 4.148 9.983 ( 3.527 -1.860 -2.259) 4.583 10.110 ( 0.385 2.476 1.198) 2.778 10.132 ( -1.794 3.279 -0.571) 3.781 10.279 ( 0.156 0.647 1.148) 1.327 10.307 ( -0.041 0.617 -1.111) 1.272 ======================= Grid point 56 (24/40) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.175 ( -0.011 4.820 2.822) 5.585 0.319 ( 7.046 3.678 -0.532) 7.966 0.398 ( -0.903 1.663 -4.037) 4.458 0.456 ( -3.612 2.611 3.481) 5.655 0.473 ( 5.205 2.562 -5.138) 7.750 0.511 ( 4.046 2.237 6.734) 8.168 0.583 ( -0.664 -1.245 3.705) 3.964 0.622 ( 1.154 3.558 1.649) 4.088 0.653 ( 1.278 0.572 -2.101) 2.525 0.727 ( 0.752 -1.018 -0.678) 1.436 0.758 ( 0.686 -0.313 -1.315) 1.516 0.785 ( 1.447 0.535 -1.436) 2.107 0.841 ( 0.280 -0.224 -1.207) 1.259 0.887 ( 0.571 1.829 -0.239) 1.931 0.954 ( 0.769 -0.152 3.208) 3.303 0.981 ( -0.985 -0.544 -0.405) 1.196 1.010 ( -0.791 0.152 0.449) 0.922 1.031 ( -1.287 -1.265 -1.601) 2.412 1.057 ( 0.536 0.093 0.126) 0.558 1.072 ( 1.531 1.139 -0.171) 1.916 1.105 ( -3.025 0.465 0.218) 3.068 1.172 ( -0.467 -0.314 -0.198) 0.597 1.202 ( -1.470 0.350 1.177) 1.915 1.246 ( 0.288 -0.258 -1.113) 1.178 1.257 ( -0.911 -0.831 0.234) 1.255 1.276 ( -1.331 -0.933 0.207) 1.638 1.306 ( -1.989 -0.265 -0.116) 2.010 1.333 ( -1.037 -1.144 -0.763) 1.723 1.349 ( -0.010 0.085 0.231) 0.246 1.371 ( -1.976 1.052 0.230) 2.251 1.420 ( -0.738 0.286 2.202) 2.340 1.468 ( 0.129 0.137 -1.256) 1.270 1.511 ( 0.374 -0.458 -1.204) 1.342 1.525 ( 0.506 -0.521 -0.118) 0.736 1.543 ( 1.030 -0.148 0.072) 1.043 1.568 ( 1.364 0.703 0.537) 1.625 1.687 ( 2.293 -1.191 -0.624) 2.658 1.712 ( 2.720 -0.076 0.243) 2.732 1.840 ( -0.582 -1.504 0.998) 1.896 1.851 ( -0.686 -1.343 -0.374) 1.554 1.880 ( -2.677 0.217 -0.235) 2.696 1.922 ( -0.102 0.478 -0.804) 0.941 1.975 ( -2.379 -0.202 1.788) 2.983 2.013 ( -1.593 0.211 -1.453) 2.167 2.174 ( -0.502 0.037 0.959) 1.083 2.207 ( -0.017 0.173 -0.424) 0.458 2.210 ( -0.120 -0.384 0.437) 0.594 2.226 ( -0.072 -0.802 -1.019) 1.299 2.305 ( -0.004 0.277 0.411) 0.496 2.321 ( 0.249 -0.154 -0.314) 0.429 2.344 ( 2.126 0.436 1.369) 2.566 2.362 ( 2.104 -0.431 0.064) 2.148 2.375 ( 1.067 0.565 0.291) 1.242 2.379 ( 1.497 -0.101 0.705) 1.658 2.444 ( -0.193 -1.223 -0.474) 1.326 2.471 ( 2.413 -2.263 -1.946) 3.838 4.215 ( -0.100 0.108 0.430) 0.455 4.234 ( 0.242 -0.186 -0.408) 0.509 4.240 ( -0.272 -0.060 -0.290) 0.402 4.244 ( 0.142 -0.070 0.270) 0.313 9.650 ( -1.099 -1.042 0.653) 1.649 9.704 ( 0.774 0.422 -0.579) 1.055 9.738 ( 0.240 0.083 0.729) 0.772 9.807 ( 1.470 -2.002 -0.190) 2.491 9.855 ( -2.414 -1.664 2.474) 3.836 9.899 ( 2.189 -1.994 1.929) 3.534 9.941 ( 1.751 -1.841 -2.865) 3.829 10.048 ( 1.347 -0.387 -2.605) 2.958 10.111 ( 0.459 2.789 0.188) 2.833 10.129 ( 1.282 -0.108 2.424) 2.744 10.231 ( -2.782 1.552 -0.608) 3.243 10.317 ( -0.143 0.021 0.002) 0.145 ======================= Grid point 57 (25/40) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.233 ( 3.757 1.311 -0.455) 4.005 0.360 ( 0.800 -0.307 0.132) 0.867 0.387 ( -3.376 3.555 0.622) 4.942 0.456 ( 2.918 0.228 -1.798) 3.435 0.554 ( 2.278 3.465 -0.282) 4.156 0.592 ( 1.738 -0.885 0.544) 2.025 0.626 ( 0.802 -1.439 0.561) 1.740 0.667 ( 4.655 1.324 -0.542) 4.870 0.706 ( 0.883 1.425 1.129) 2.021 0.717 ( 3.284 2.422 0.322) 4.093 0.737 ( 0.764 -0.011 2.197) 2.326 0.820 ( -0.101 2.111 -1.003) 2.340 0.873 ( 2.121 0.405 0.508) 2.218 0.896 ( -1.957 1.223 1.653) 2.838 0.962 ( -0.128 -0.250 -1.835) 1.856 0.971 ( -0.029 -0.220 -1.186) 1.207 0.987 ( 0.259 -0.263 0.932) 1.003 1.023 ( -0.150 -0.919 0.560) 1.087 1.057 ( 2.304 -0.698 -1.131) 2.659 1.104 ( 0.669 1.372 0.201) 1.540 1.109 ( 0.479 1.053 -0.974) 1.512 1.153 ( -2.323 0.207 2.017) 3.084 1.177 ( -0.394 0.326 0.098) 0.520 1.191 ( -4.182 0.003 -0.282) 4.191 1.208 ( -3.125 0.104 0.927) 3.261 1.238 ( -2.715 -0.253 -0.634) 2.799 1.254 ( -1.254 -0.481 -0.841) 1.585 1.311 ( -0.697 -0.033 -0.511) 0.865 1.322 ( -0.928 0.616 -1.837) 2.148 1.365 ( 0.408 0.705 -0.768) 1.120 1.402 ( -1.464 0.463 3.170) 3.523 1.452 ( -1.398 0.531 -1.570) 2.168 1.504 ( 0.525 -0.138 0.346) 0.644 1.544 ( 0.348 -0.321 0.397) 0.618 1.574 ( 1.827 -1.142 -0.259) 2.170 1.605 ( 1.608 -0.032 0.880) 1.833 1.727 ( 1.165 -1.566 -1.470) 2.443 1.757 ( 1.327 -0.256 0.230) 1.371 1.811 ( -2.164 -1.308 -0.055) 2.530 1.837 ( -0.839 -1.155 -0.135) 1.434 1.852 ( 0.505 0.424 1.592) 1.723 1.920 ( -0.409 -0.054 -0.152) 0.440 1.940 ( -0.774 0.090 1.100) 1.348 1.974 ( -1.368 0.366 -2.261) 2.668 2.170 ( -0.076 -0.229 0.945) 0.976 2.201 ( -0.735 -0.647 0.933) 1.352 2.205 ( -0.093 0.107 -0.919) 0.930 2.222 ( -0.222 -0.439 -0.715) 0.868 2.308 ( 0.460 0.137 -1.096) 1.196 2.324 ( -0.102 0.115 1.345) 1.354 2.356 ( -1.064 -0.122 1.512) 1.853 2.391 ( 0.253 -0.188 0.699) 0.767 2.406 ( 2.232 -1.147 -0.206) 2.518 2.425 ( 1.783 -0.856 0.197) 1.987 2.448 ( 0.894 0.120 -0.065) 0.904 2.501 ( 0.560 -1.143 -1.892) 2.280 4.214 ( -0.068 0.163 0.334) 0.377 4.232 ( -0.273 0.024 -0.657) 0.712 4.239 ( 0.294 -0.334 0.055) 0.449 4.246 ( 0.020 -0.102 0.249) 0.270 9.642 ( 0.125 -1.269 1.522) 1.985 9.727 ( 1.438 0.146 -0.504) 1.531 9.741 ( -0.341 -0.895 -0.939) 1.342 9.805 ( -2.021 -0.740 0.596) 2.233 9.838 ( 0.949 0.360 2.433) 2.636 9.942 ( 1.579 -1.295 -0.488) 2.100 9.973 ( 1.210 0.713 -0.518) 1.497 10.052 ( 0.349 0.366 -2.330) 2.384 10.113 ( -0.099 2.002 1.568) 2.545 10.172 ( -0.685 -2.199 -1.398) 2.694 10.187 ( 1.006 1.723 1.152) 2.304 10.301 ( -1.158 -0.762 -0.781) 1.591 ======================= Grid point 58 (26/40) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.274 ( -2.354 3.861 1.536) 4.776 0.340 ( 2.218 1.265 -3.017) 3.953 0.396 ( -0.271 -1.306 1.846) 2.278 0.466 ( 0.766 -0.772 -2.669) 2.882 0.584 ( -2.928 1.782 0.911) 3.547 0.588 ( 1.116 0.355 0.406) 1.240 0.644 ( 0.580 -0.892 3.056) 3.236 0.684 ( 0.111 0.977 -0.404) 1.063 0.730 ( -0.524 0.443 3.179) 3.253 0.760 ( -0.921 4.173 -0.600) 4.315 0.787 ( -1.166 1.138 -0.643) 1.752 0.825 ( 1.888 0.941 -1.720) 2.722 0.902 ( 0.839 -2.014 0.401) 2.218 0.919 ( 2.391 -1.052 -1.071) 2.824 0.939 ( 1.093 0.424 0.683) 1.357 0.971 ( -0.872 -0.514 -1.004) 1.425 0.994 ( 0.777 0.322 1.227) 1.487 1.022 ( -2.753 0.201 -1.038) 2.949 1.051 ( 0.445 1.895 -0.072) 1.948 1.069 ( -1.166 2.348 -1.005) 2.807 1.108 ( -2.019 0.108 1.167) 2.334 1.134 ( 2.152 -0.372 -0.924) 2.371 1.163 ( -1.141 0.345 2.392) 2.672 1.189 ( 2.175 0.185 1.160) 2.472 1.192 ( 0.156 1.138 -0.396) 1.215 1.208 ( 0.575 0.829 0.621) 1.184 1.224 ( 0.079 -0.899 -2.133) 2.317 1.273 ( -1.725 0.510 -3.650) 4.069 1.327 ( 0.329 0.169 2.974) 2.997 1.375 ( -0.686 -0.107 -0.808) 1.066 1.384 ( -0.194 1.134 1.214) 1.672 1.427 ( 0.641 0.878 -1.871) 2.164 1.526 ( 0.543 -0.562 0.700) 1.049 1.534 ( -0.214 -0.150 -0.082) 0.274 1.610 ( 0.112 -1.070 0.904) 1.405 1.622 ( 0.295 -1.428 0.031) 1.459 1.736 ( 0.434 -0.491 -0.510) 0.830 1.747 ( -1.788 0.020 -1.629) 2.419 1.804 ( 0.969 -1.329 1.014) 1.932 1.821 ( -0.468 -1.311 -0.388) 1.445 1.873 ( 1.020 0.428 2.161) 2.428 1.904 ( -0.956 -0.202 1.016) 1.410 1.931 ( -0.641 0.671 -0.822) 1.240 1.964 ( 0.942 0.045 -2.112) 2.313 2.175 ( 0.358 -0.689 0.933) 1.214 2.187 ( -0.475 -0.808 0.257) 0.972 2.205 ( 0.161 0.126 -0.280) 0.346 2.216 ( -0.036 0.046 -0.619) 0.622 2.309 ( -1.295 0.051 0.573) 1.417 2.323 ( 1.106 0.176 -0.626) 1.283 2.351 ( 0.208 -0.465 2.083) 2.145 2.386 ( -0.241 -0.495 -0.590) 0.807 2.428 ( -0.636 -0.570 1.073) 1.372 2.452 ( 0.843 -1.085 0.465) 1.451 2.472 ( 0.828 -0.167 -0.860) 1.206 2.490 ( -0.894 -0.530 -1.479) 1.807 4.215 ( 0.065 0.111 0.363) 0.385 4.227 ( -0.098 0.086 -0.696) 0.708 4.241 ( -0.303 -0.232 0.526) 0.650 4.250 ( 0.338 -0.227 -0.223) 0.464 9.660 ( 1.097 -0.655 2.565) 2.865 9.716 ( -1.284 -1.225 -2.109) 2.756 9.755 ( 0.407 -0.562 0.445) 0.825 9.773 ( -0.405 -1.090 -1.110) 1.607 9.866 ( 0.778 1.491 3.977) 4.318 9.947 ( -0.806 0.563 -3.090) 3.243 9.993 ( 0.542 -0.194 2.016) 2.097 10.053 ( 0.107 1.765 -1.939) 2.625 10.116 ( -0.998 -0.674 0.520) 1.312 10.140 ( 0.216 1.015 -0.894) 1.370 10.230 ( 1.575 -0.734 1.595) 2.359 10.271 ( -1.179 -0.615 -1.886) 2.308 ======================= Grid point 59 (27/40) ======================= q-point: (-0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.208 ( -2.443 4.967 0.507) 5.558 0.352 ( -3.759 -0.147 3.921) 5.434 0.380 ( -0.691 1.219 -2.255) 2.655 0.485 ( 2.364 0.302 -3.623) 4.336 0.523 ( -3.934 4.276 1.466) 5.993 0.601 ( -0.895 -2.221 -0.783) 2.519 0.624 ( -1.750 -0.684 3.761) 4.204 0.645 ( -0.752 2.116 -0.113) 2.249 0.714 ( -1.615 1.867 -0.350) 2.494 0.723 ( -0.642 0.618 -0.958) 1.308 0.787 ( -1.812 1.137 1.708) 2.738 0.815 ( -3.087 -1.025 -1.799) 3.717 0.868 ( -3.175 2.290 0.810) 3.998 0.904 ( -0.080 1.217 1.464) 1.905 0.955 ( 1.313 -0.790 -1.789) 2.355 0.968 ( -1.268 -1.505 -0.444) 2.017 1.003 ( 1.073 -0.372 0.010) 1.136 1.016 ( 0.691 0.370 -0.961) 1.241 1.066 ( -1.143 1.201 0.323) 1.690 1.081 ( -0.113 2.677 1.182) 2.928 1.112 ( 0.166 -0.818 -1.117) 1.394 1.135 ( 4.223 0.490 1.895) 4.655 1.190 ( -0.093 0.311 0.780) 0.845 1.198 ( 2.886 0.737 -1.657) 3.408 1.234 ( 2.050 -1.929 -0.122) 2.817 1.247 ( 1.530 -0.364 -1.106) 1.923 1.257 ( 2.119 0.359 -1.336) 2.531 1.269 ( 2.732 0.423 0.739) 2.862 1.320 ( -0.955 0.045 -0.306) 1.004 1.362 ( 0.247 1.457 -0.246) 1.499 1.393 ( 0.745 0.244 2.708) 2.820 1.453 ( 1.134 0.202 -1.102) 1.594 1.521 ( 0.193 -0.608 -0.973) 1.163 1.551 ( 0.505 -0.339 0.713) 0.937 1.568 ( -2.840 -0.284 -0.193) 2.860 1.620 ( -1.233 -0.959 -0.115) 1.566 1.701 ( -2.428 -0.308 0.283) 2.464 1.755 ( 1.087 -0.637 -0.094) 1.264 1.811 ( 0.392 -1.875 0.384) 1.953 1.832 ( 0.860 -1.316 -0.134) 1.578 1.885 ( -0.914 -0.520 -0.144) 1.061 1.907 ( 1.706 0.162 1.364) 2.190 1.921 ( 0.174 1.116 0.148) 1.140 1.987 ( 1.438 0.042 -1.944) 2.418 2.185 ( 0.160 -0.593 0.271) 0.672 2.187 ( 0.482 -0.741 1.104) 1.414 2.206 ( 0.064 0.309 -0.625) 0.700 2.222 ( 0.631 0.121 -0.656) 0.918 2.286 ( -0.815 -0.066 0.601) 1.015 2.343 ( 0.384 0.079 -0.011) 0.392 2.366 ( 0.623 -0.524 1.592) 1.789 2.379 ( -0.548 -0.344 0.327) 0.725 2.408 ( -1.016 -0.132 -0.589) 1.182 2.429 ( -2.353 -1.147 0.122) 2.620 2.462 ( -1.370 -0.073 1.147) 1.789 2.485 ( -0.069 -1.009 -2.642) 2.829 4.218 ( 0.139 0.010 0.418) 0.441 4.226 ( 0.143 0.202 -0.556) 0.609 4.234 ( -0.375 -0.271 0.342) 0.576 4.255 ( 0.117 -0.193 -0.220) 0.315 9.686 ( 0.441 0.318 2.457) 2.517 9.691 ( -0.581 -1.708 -2.480) 3.067 9.739 ( -0.378 -0.515 -0.253) 0.687 9.798 ( 1.800 -2.016 0.958) 2.867 9.869 ( -1.650 -0.075 3.072) 3.488 9.914 ( -1.063 1.105 -3.076) 3.436 9.994 ( -1.060 -1.319 1.998) 2.618 10.037 ( -1.318 0.750 -3.470) 3.787 10.096 ( -0.247 1.592 1.799) 2.415 10.168 ( 1.701 1.496 0.246) 2.279 10.227 ( -1.425 -1.104 -1.730) 2.498 10.277 ( 1.589 -0.588 0.610) 1.801 ======================= Grid point 60 (28/40) ======================= q-point: (-0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.194 ( 1.134 2.656 1.152) 3.109 0.282 ( -1.829 3.779 4.971) 6.507 0.365 ( -0.168 5.462 -2.529) 6.022 0.395 ( -5.868 3.200 0.090) 6.684 0.551 ( 1.657 -0.699 -1.889) 2.608 0.565 ( -0.088 0.189 -0.718) 0.748 0.585 ( -5.567 4.832 4.505) 8.639 0.653 ( -0.288 -0.910 -0.590) 1.122 0.659 ( -3.750 0.447 1.249) 3.978 0.695 ( -0.332 0.844 -1.215) 1.516 0.731 ( 1.474 0.113 -1.747) 2.288 0.759 ( -2.607 -0.211 1.231) 2.891 0.854 ( 0.821 1.156 -1.050) 1.765 0.889 ( -1.386 0.121 -0.269) 1.417 0.959 ( 0.170 -1.224 1.272) 1.773 0.982 ( 1.294 -0.610 0.344) 1.471 1.008 ( 0.355 -0.447 -0.402) 0.699 1.031 ( -1.458 1.660 1.978) 2.965 1.049 ( 0.863 -0.227 -0.625) 1.089 1.066 ( -0.276 -0.035 -1.643) 1.667 1.141 ( 3.197 0.292 -1.619) 3.596 1.178 ( -0.239 -0.115 -0.395) 0.476 1.228 ( 1.115 0.025 -1.051) 1.533 1.238 ( -0.861 -0.762 -0.763) 1.380 1.243 ( 2.056 -0.435 1.961) 2.874 1.286 ( 1.092 -1.691 -0.114) 2.016 1.300 ( 0.150 0.345 -0.176) 0.415 1.313 ( 2.670 0.133 0.720) 2.769 1.340 ( 2.103 0.428 0.311) 2.168 1.383 ( 1.693 1.010 -0.744) 2.107 1.411 ( 0.572 -0.907 3.276) 3.447 1.466 ( 0.099 -0.267 -1.398) 1.426 1.503 ( -3.561 -0.136 -0.185) 3.568 1.531 ( 0.267 0.108 -0.398) 0.491 1.544 ( -0.713 -0.134 -0.237) 0.763 1.585 ( -1.660 0.029 -0.802) 1.843 1.644 ( -2.810 -0.093 1.642) 3.256 1.757 ( -0.923 -0.559 -2.323) 2.562 1.824 ( 0.149 -2.605 1.816) 3.179 1.853 ( 1.010 -1.393 -0.081) 1.722 1.880 ( 1.275 -0.083 -0.267) 1.305 1.923 ( 0.726 1.000 -0.884) 1.520 1.964 ( 2.393 0.276 2.203) 3.265 2.016 ( 1.586 -0.098 -1.321) 2.066 2.189 ( -0.019 -0.397 0.433) 0.588 2.198 ( 0.397 -0.725 1.072) 1.354 2.208 ( 0.329 0.533 -1.382) 1.517 2.234 ( 0.585 -0.003 -0.938) 1.105 2.280 ( 0.095 -0.010 1.101) 1.105 2.328 ( -1.720 -0.467 0.726) 1.924 2.354 ( -2.308 -0.137 0.347) 2.338 2.365 ( -1.200 0.158 -0.586) 1.344 2.375 ( -1.253 0.101 0.455) 1.337 2.399 ( -0.945 -0.021 0.228) 0.973 2.440 ( -0.724 -1.425 0.145) 1.605 2.456 ( -1.638 -1.354 -1.966) 2.895 4.220 ( -0.130 -0.069 0.578) 0.597 4.227 ( 0.088 0.110 -0.514) 0.533 4.232 ( 0.181 -0.078 0.255) 0.322 4.253 ( -0.157 -0.168 -0.305) 0.382 9.674 ( -0.569 -0.727 -0.145) 0.935 9.694 ( 0.405 -1.112 -0.913) 1.495 9.746 ( 0.530 0.098 0.039) 0.541 9.811 ( -2.340 -0.871 0.153) 2.502 9.846 ( 0.471 -2.171 3.565) 4.200 9.902 ( 0.882 -1.657 -1.671) 2.513 9.956 ( -2.205 -2.133 -0.249) 3.078 9.996 ( -2.456 -0.893 0.470) 2.655 10.100 ( 0.262 2.489 0.364) 2.530 10.175 ( -1.761 2.645 -0.291) 3.190 10.229 ( 2.659 0.246 -0.845) 2.801 10.309 ( 0.911 -0.889 0.588) 1.402 ======================= Grid point 61 (29/40) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.307 ( -3.244 3.211 1.705) 4.873 0.326 ( 2.092 3.470 -0.145) 4.054 0.421 ( 2.330 2.277 -0.606) 3.313 0.476 ( -0.429 1.914 -5.077) 5.443 0.515 ( -0.058 -0.232 3.703) 3.710 0.549 ( -2.192 -1.081 4.793) 5.380 0.610 ( 0.370 0.178 -1.813) 1.859 0.654 ( -1.906 5.643 4.970) 7.757 0.671 ( 0.534 0.884 -3.544) 3.691 0.706 ( 1.375 1.860 -0.815) 2.452 0.745 ( -0.403 0.846 0.020) 0.937 0.762 ( 2.927 -1.005 -1.925) 3.645 0.841 ( -2.753 -0.603 1.138) 3.039 0.862 ( 0.890 -1.517 -1.029) 2.038 0.969 ( -0.493 1.072 1.521) 1.926 0.982 ( -0.007 -0.177 1.733) 1.742 1.001 ( 0.390 -0.549 -0.655) 0.940 1.031 ( -0.080 -0.458 0.673) 0.818 1.051 ( -0.118 1.052 -2.380) 2.605 1.089 ( 0.411 1.543 -1.460) 2.164 1.176 ( 0.285 -0.762 0.352) 0.886 1.194 ( -1.204 0.057 -0.817) 1.456 1.217 ( 0.515 -0.450 0.251) 0.728 1.226 ( -0.153 -1.163 -0.181) 1.187 1.240 ( 0.395 0.481 0.398) 0.739 1.253 ( 0.106 0.059 -0.290) 0.314 1.326 ( 0.260 0.072 0.235) 0.358 1.337 ( -1.747 -0.255 0.107) 1.769 1.363 ( -0.860 -0.113 1.360) 1.613 1.382 ( 1.386 0.024 0.272) 1.412 1.416 ( 1.294 -0.756 -0.098) 1.501 1.439 ( -0.632 -1.047 -1.655) 2.058 1.485 ( 0.817 0.670 1.047) 1.487 1.505 ( -0.427 -0.355 -0.647) 0.853 1.560 ( -0.998 0.358 0.093) 1.064 1.566 ( 0.404 0.391 -0.320) 0.646 1.665 ( 1.600 1.593 1.359) 2.635 1.701 ( -1.784 -0.087 -1.898) 2.607 1.793 ( 0.645 -1.763 1.750) 2.566 1.820 ( -0.229 -2.097 -0.646) 2.207 1.928 ( 0.791 0.971 0.987) 1.595 1.955 ( -0.441 1.069 -1.292) 1.734 1.991 ( 0.215 -0.702 1.801) 1.945 2.024 ( -0.182 -0.919 -0.896) 1.297 2.182 ( -0.210 -0.061 1.052) 1.075 2.191 ( 0.256 -0.545 1.054) 1.213 2.222 ( -0.233 0.524 -1.684) 1.779 2.229 ( -0.614 -0.087 -1.796) 1.900 2.295 ( 0.085 -0.097 0.652) 0.665 2.301 ( 1.133 -0.218 0.442) 1.236 2.326 ( -0.401 0.937 1.545) 1.850 2.354 ( -0.228 0.369 -0.521) 0.678 2.369 ( -0.168 0.054 -0.410) 0.446 2.376 ( -0.018 0.732 -0.972) 1.217 2.385 ( 0.093 -1.846 1.229) 2.220 2.416 ( 0.010 -1.603 -0.912) 1.844 4.218 ( -0.088 0.125 0.508) 0.531 4.227 ( 0.107 -0.241 -0.075) 0.274 4.238 ( 0.142 0.136 -0.029) 0.198 4.245 ( -0.152 -0.147 -0.398) 0.451 9.676 ( -0.362 0.495 0.510) 0.798 9.688 ( 1.465 -0.141 -0.449) 1.539 9.727 ( -1.174 -0.642 0.247) 1.361 9.743 ( -1.412 -1.324 -0.767) 2.082 9.828 ( 0.806 -0.770 1.607) 1.955 9.858 ( 0.903 -2.447 0.069) 2.610 9.882 ( -1.777 -0.247 1.856) 2.582 9.935 ( 1.690 -2.311 -1.719) 3.339 10.176 ( 0.566 3.236 0.591) 3.338 10.201 ( -1.167 2.758 -1.496) 3.348 10.290 ( -0.632 0.161 1.014) 1.205 10.306 ( 0.970 -0.624 -0.190) 1.169 ======================= Grid point 62 (30/40) ======================= q-point: ( 0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.282 ( 0.808 4.254 -1.396) 4.550 0.360 ( 0.592 1.063 1.645) 2.046 0.457 ( 0.428 1.986 -1.158) 2.338 0.487 ( 1.226 0.278 0.204) 1.273 0.520 ( 2.292 0.480 0.974) 2.536 0.566 ( 3.134 3.482 0.390) 4.701 0.594 ( -1.572 1.980 1.245) 2.818 0.661 ( 1.103 1.077 0.825) 1.748 0.683 ( 1.108 0.380 -1.185) 1.666 0.716 ( -1.378 0.542 0.526) 1.572 0.773 ( -1.088 0.558 -1.148) 1.678 0.796 ( 5.443 0.963 -0.918) 5.603 0.835 ( 1.107 0.080 -0.316) 1.154 0.896 ( 2.932 -1.343 0.290) 3.238 0.949 ( -0.715 0.157 2.729) 2.826 0.975 ( -1.264 -0.547 -0.267) 1.403 1.002 ( 0.139 -0.507 -0.984) 1.116 1.025 ( -1.643 0.437 0.295) 1.726 1.057 ( 1.296 0.883 -1.178) 1.962 1.106 ( 0.574 1.180 0.177) 1.324 1.131 ( -1.971 1.923 -0.582) 2.814 1.175 ( 0.489 0.710 0.289) 0.909 1.207 ( -1.486 0.094 1.304) 1.980 1.225 ( -0.348 -1.545 -0.524) 1.668 1.239 ( -1.581 -0.981 -0.200) 1.871 1.254 ( -1.597 -0.975 -0.357) 1.905 1.309 ( -0.219 0.278 -0.256) 0.437 1.320 ( -1.194 -0.247 0.527) 1.328 1.353 ( 0.038 0.314 -0.086) 0.328 1.386 ( -1.527 0.083 -0.956) 1.804 1.418 ( -0.579 -0.318 0.956) 1.162 1.450 ( 0.973 -1.400 -0.683) 1.837 1.505 ( 0.528 -0.041 -0.307) 0.612 1.516 ( 1.282 -0.364 0.300) 1.366 1.552 ( 0.229 0.749 0.084) 0.788 1.580 ( 0.879 0.162 0.195) 0.915 1.676 ( 0.363 0.505 -1.389) 1.522 1.715 ( 2.204 0.118 1.298) 2.561 1.803 ( -0.183 -1.657 1.029) 1.958 1.808 ( -0.585 -2.180 -0.823) 2.402 1.899 ( -2.600 1.325 0.082) 2.919 1.935 ( -1.011 0.541 -0.506) 1.254 1.968 ( -1.923 -0.220 1.375) 2.374 2.007 ( -1.119 -0.796 -0.939) 1.663 2.176 ( -0.589 0.053 1.238) 1.372 2.193 ( -0.416 -0.831 1.166) 1.491 2.213 ( -0.259 0.140 -1.226) 1.261 2.215 ( -0.114 -0.201 -1.139) 1.163 2.314 ( 0.514 0.327 -0.673) 0.908 2.321 ( 0.788 0.457 0.302) 0.959 2.350 ( 1.413 -0.307 1.414) 2.023 2.357 ( 1.369 0.229 -0.373) 1.438 2.374 ( -0.217 -0.592 0.961) 1.149 2.379 ( 0.359 -0.169 0.068) 0.403 2.418 ( 1.360 -0.829 -0.463) 1.658 2.431 ( 2.813 -1.269 -1.165) 3.299 4.218 ( -0.023 0.163 0.452) 0.481 4.229 ( 0.067 -0.283 -0.046) 0.294 4.240 ( -0.154 0.023 -0.254) 0.298 4.242 ( 0.051 -0.073 -0.157) 0.181 9.642 ( -1.475 0.430 -0.411) 1.590 9.704 ( 0.135 -0.950 -0.946) 1.348 9.735 ( 0.566 -0.046 1.684) 1.777 9.764 ( 2.386 -1.464 2.215) 3.570 9.827 ( -0.876 -0.542 0.027) 1.031 9.861 ( 1.338 -1.636 0.298) 2.134 9.920 ( 3.336 -0.025 -1.068) 3.503 9.998 ( 3.534 -3.237 -0.909) 4.878 10.167 ( -1.627 2.978 -0.575) 3.442 10.185 ( 0.051 3.334 0.610) 3.390 10.255 ( -2.229 0.388 0.217) 2.273 10.307 ( -0.786 -1.019 -0.396) 1.346 ======================= Grid point 63 (31/40) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.310 ( 1.906 4.720 -1.462) 5.296 0.381 ( 1.764 1.603 0.684) 2.479 0.446 ( -2.004 2.600 1.186) 3.490 0.498 ( -0.450 2.355 -3.509) 4.250 0.579 ( 1.130 -0.871 -0.666) 1.574 0.593 ( 2.661 -0.540 3.121) 4.137 0.615 ( -0.208 1.153 1.377) 1.807 0.682 ( 2.360 0.383 1.664) 2.913 0.693 ( 0.420 -2.623 -1.364) 2.986 0.730 ( 1.202 0.806 -1.117) 1.829 0.789 ( 3.496 2.992 0.211) 4.606 0.856 ( 1.204 1.181 -0.238) 1.703 0.885 ( 2.107 0.462 0.787) 2.296 0.925 ( -1.358 -0.370 -0.970) 1.709 0.938 ( -0.933 -0.382 0.853) 1.321 0.969 ( 0.340 -0.131 0.085) 0.375 1.004 ( -1.079 0.095 0.295) 1.122 1.010 ( 1.421 0.929 -0.853) 1.900 1.061 ( 1.759 1.155 -0.791) 2.248 1.124 ( 0.895 0.842 0.893) 1.519 1.133 ( 1.038 0.341 -0.525) 1.212 1.153 ( -3.221 0.049 1.715) 3.649 1.170 ( -3.517 -0.501 -0.080) 3.553 1.201 ( -0.474 0.700 0.558) 1.013 1.207 ( -0.976 -0.664 -0.649) 1.347 1.227 ( -0.233 -0.014 -0.451) 0.508 1.268 ( -2.441 0.978 -0.567) 2.690 1.309 ( 0.073 -0.379 0.673) 0.776 1.330 ( -1.806 0.418 -2.590) 3.185 1.371 ( 0.145 -0.404 -0.341) 0.548 1.413 ( -0.253 0.738 1.970) 2.119 1.455 ( -0.402 -0.522 -0.477) 0.813 1.507 ( 0.237 0.461 0.243) 0.572 1.544 ( 1.479 -0.484 0.303) 1.586 1.554 ( -0.477 0.235 -0.344) 0.633 1.598 ( 0.472 -0.696 0.491) 0.974 1.704 ( 1.854 -0.146 -0.665) 1.975 1.750 ( 0.910 -0.564 0.306) 1.113 1.783 ( -1.333 -1.138 -0.899) 1.970 1.798 ( -0.481 -1.899 -0.249) 1.974 1.870 ( -0.054 1.111 1.355) 1.753 1.914 ( -0.829 -0.609 1.059) 1.476 1.948 ( -0.229 0.624 0.063) 0.668 1.976 ( -1.328 -0.248 -1.700) 2.172 2.165 ( -0.553 -0.202 0.918) 1.091 2.180 ( -0.841 -1.001 0.770) 1.518 2.206 ( -0.169 0.015 -0.688) 0.709 2.213 ( 0.018 -0.345 -0.637) 0.725 2.318 ( 0.360 0.806 -1.037) 1.362 2.329 ( -0.062 0.400 1.270) 1.333 2.351 ( -1.365 -0.331 1.003) 1.726 2.374 ( 0.331 -1.248 -0.829) 1.534 2.392 ( 1.396 -0.416 1.218) 1.899 2.401 ( 1.539 -1.025 -0.234) 1.864 2.451 ( 1.534 0.189 -0.223) 1.561 2.477 ( 1.157 -0.988 -0.982) 1.811 4.218 ( -0.044 0.222 0.369) 0.433 4.232 ( 0.199 -0.377 0.184) 0.464 4.234 ( -0.195 0.142 -0.543) 0.594 4.242 ( -0.032 -0.224 -0.028) 0.228 9.630 ( 0.392 0.502 0.563) 0.850 9.711 ( 0.420 -1.614 -0.072) 1.669 9.737 ( -0.486 0.181 -0.185) 0.550 9.783 ( -1.137 -1.294 0.417) 1.772 9.840 ( 2.045 0.484 1.932) 2.855 9.901 ( 1.746 -2.101 0.547) 2.786 9.987 ( 2.846 0.642 -1.195) 3.152 10.050 ( 1.514 -1.843 -1.857) 3.023 10.140 ( -0.981 1.833 1.567) 2.603 10.183 ( -0.104 2.897 -1.103) 3.102 10.216 ( -1.215 0.291 0.824) 1.497 10.282 ( -1.225 -1.040 -1.193) 2.002 ======================= Grid point 64 (32/40) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.349 ( 0.927 3.331 0.412) 3.482 0.386 ( -2.107 3.478 -0.946) 4.175 0.422 ( 1.205 1.723 0.050) 2.103 0.478 ( -0.084 1.013 -2.993) 3.161 0.597 ( -0.491 -0.427 3.299) 3.362 0.607 ( 0.342 1.119 1.207) 1.681 0.639 ( -0.896 0.508 -0.498) 1.144 0.667 ( 0.010 -1.456 -1.619) 2.177 0.723 ( 0.501 -0.643 4.010) 4.092 0.784 ( 1.553 -1.947 -0.719) 2.593 0.847 ( -1.683 2.675 0.351) 3.180 0.859 ( -2.049 2.136 1.442) 3.292 0.887 ( 1.328 -1.050 -2.513) 3.030 0.899 ( 1.780 1.692 -2.094) 3.227 0.951 ( 1.982 0.264 -0.077) 2.001 0.966 ( -1.572 0.200 -0.939) 1.842 0.985 ( 0.457 -0.926 1.732) 2.017 1.020 ( -0.824 -0.431 -0.621) 1.118 1.082 ( -1.389 0.293 0.656) 1.564 1.110 ( 0.750 0.022 -1.469) 1.649 1.124 ( -0.016 0.717 1.142) 1.348 1.135 ( -0.018 2.258 0.235) 2.270 1.154 ( 0.107 -0.939 1.572) 1.835 1.201 ( 0.352 0.926 0.579) 1.147 1.204 ( 1.293 -0.284 -1.417) 1.939 1.223 ( -0.215 0.897 -0.653) 1.130 1.235 ( 0.263 1.363 0.150) 1.397 1.284 ( -1.607 0.288 -3.059) 3.468 1.328 ( 0.544 0.040 2.116) 2.185 1.364 ( -0.370 -0.772 -0.991) 1.310 1.416 ( -0.006 1.475 1.703) 2.253 1.445 ( 0.069 0.439 -0.870) 0.977 1.517 ( -0.272 0.003 1.067) 1.102 1.536 ( 0.012 0.283 -0.683) 0.740 1.579 ( 1.342 -1.407 0.898) 2.141 1.592 ( -0.986 -1.182 -0.290) 1.567 1.730 ( 0.686 0.100 0.130) 0.706 1.749 ( -1.291 0.194 -1.552) 2.028 1.774 ( 1.072 -1.485 0.272) 1.852 1.783 ( -0.904 -1.788 -0.513) 2.068 1.884 ( 0.654 0.533 2.144) 2.304 1.900 ( -0.939 -0.228 1.858) 2.095 1.944 ( -0.321 0.586 -1.345) 1.502 1.963 ( 0.792 -0.202 -1.865) 2.036 2.161 ( 0.086 -0.489 0.797) 0.939 2.169 ( -0.216 -0.822 0.400) 0.939 2.206 ( 0.224 -0.030 -0.275) 0.356 2.213 ( 0.207 -0.288 -0.691) 0.776 2.312 ( -1.206 0.378 0.788) 1.489 2.333 ( 0.825 0.723 -0.851) 1.389 2.340 ( 0.088 -0.578 1.729) 1.826 2.373 ( -0.055 -0.740 -0.974) 1.225 2.411 ( -0.142 -0.901 0.834) 1.236 2.423 ( 0.278 -1.364 0.132) 1.398 2.471 ( 0.348 0.036 -0.292) 0.456 2.479 ( -0.352 -0.380 -0.941) 1.074 4.218 ( -0.023 0.230 0.396) 0.458 4.229 ( -0.074 0.086 -0.494) 0.507 4.234 ( -0.180 -0.258 0.384) 0.496 4.244 ( 0.275 -0.323 -0.308) 0.524 9.657 ( 1.761 0.647 1.882) 2.658 9.694 ( -1.484 -0.343 -1.407) 2.073 9.743 ( 0.898 -1.062 0.086) 1.394 9.752 ( -1.519 -1.193 -0.826) 2.101 9.877 ( 0.405 0.187 3.434) 3.463 9.919 ( -0.225 -1.916 0.106) 1.932 10.014 ( -0.325 1.137 -0.012) 1.183 10.065 ( 0.288 -1.178 -3.541) 3.743 10.133 ( 0.233 2.496 1.970) 3.188 10.173 ( -0.151 1.796 -0.937) 2.031 10.217 ( 0.638 -0.396 1.306) 1.506 10.258 ( -0.526 -0.738 -1.934) 2.135 ======================= Grid point 65 (33/40) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.312 ( -2.104 4.615 -1.984) 5.446 0.390 ( -0.333 3.324 2.953) 4.459 0.425 ( 0.047 1.951 -0.998) 2.192 0.494 ( 1.678 -0.503 -2.510) 3.061 0.580 ( -1.614 1.740 -1.051) 2.596 0.594 ( -3.578 0.645 1.978) 4.139 0.599 ( -0.187 -0.841 4.350) 4.435 0.675 ( 0.055 -0.254 -0.287) 0.387 0.710 ( -1.204 -0.993 -0.453) 1.625 0.752 ( -2.792 2.112 -2.965) 4.588 0.785 ( -1.754 -0.957 0.176) 2.006 0.839 ( -2.060 2.915 1.540) 3.888 0.914 ( -2.839 0.419 -1.223) 3.120 0.921 ( 2.451 0.556 -0.479) 2.558 0.941 ( -0.860 -0.692 0.683) 1.297 0.959 ( 0.827 1.520 0.505) 1.803 0.988 ( -1.570 -1.404 0.346) 2.134 1.021 ( 1.725 0.068 -0.455) 1.785 1.078 ( -0.152 0.291 -1.751) 1.781 1.107 ( -1.516 0.474 1.193) 1.987 1.143 ( -0.438 2.149 -0.171) 2.200 1.151 ( 4.112 0.657 0.510) 4.196 1.179 ( 1.313 -1.190 0.740) 1.920 1.202 ( 0.140 -0.009 0.395) 0.419 1.207 ( 1.137 -0.532 -1.215) 1.747 1.238 ( 0.161 -0.462 -0.884) 1.010 1.270 ( 1.781 0.792 -0.872) 2.136 1.281 ( 2.507 0.585 1.030) 2.773 1.328 ( -0.028 0.628 -0.697) 0.939 1.373 ( 0.933 -0.542 -0.442) 1.166 1.409 ( -0.644 1.233 1.850) 2.314 1.453 ( 0.320 -0.366 -0.376) 0.614 1.510 ( 0.211 -0.242 0.025) 0.322 1.544 ( -0.751 -1.091 0.227) 1.344 1.558 ( -0.729 0.348 -0.530) 0.966 1.600 ( 0.015 -0.660 0.383) 0.763 1.705 ( -2.476 0.666 -0.933) 2.728 1.748 ( 0.956 0.008 0.874) 1.296 1.766 ( -0.593 -2.062 -0.132) 2.150 1.795 ( 0.825 -1.942 -0.060) 2.111 1.882 ( -0.798 0.262 0.796) 1.157 1.905 ( 1.034 -0.355 1.305) 1.702 1.946 ( 0.809 1.121 -0.224) 1.401 1.983 ( 1.269 -0.454 -1.621) 2.107 2.170 ( 0.507 -0.612 0.825) 1.146 2.173 ( 0.393 -0.542 0.625) 0.916 2.212 ( 0.475 0.283 -0.895) 1.052 2.221 ( 0.601 -0.186 -0.923) 1.117 2.293 ( -0.645 0.798 0.745) 1.268 2.339 ( -0.242 -0.553 1.015) 1.182 2.358 ( 0.781 -0.071 -0.105) 0.791 2.370 ( 0.154 -0.501 -0.160) 0.548 2.397 ( -1.596 -0.857 0.020) 1.812 2.404 ( -1.176 -0.971 0.167) 1.534 2.459 ( -1.564 -0.165 0.258) 1.593 2.467 ( -0.889 -0.609 -1.358) 1.733 4.219 ( 0.031 0.097 0.377) 0.390 4.227 ( -0.234 -0.264 0.315) 0.473 4.232 ( 0.112 0.296 -0.416) 0.523 4.248 ( 0.158 -0.371 -0.283) 0.493 9.661 ( -0.803 -0.339 -2.088) 2.263 9.703 ( 0.302 0.902 2.305) 2.494 9.723 ( 0.545 -1.329 -0.390) 1.488 9.767 ( 1.061 -1.083 1.162) 1.910 9.859 ( -2.541 -0.337 2.018) 3.262 9.895 ( -1.910 -1.883 -0.285) 2.697 9.985 ( -2.153 0.280 -0.615) 2.257 10.035 ( -2.445 -1.249 -1.132) 2.969 10.150 ( 0.708 3.126 0.397) 3.230 10.193 ( 2.018 1.157 -1.122) 2.583 10.227 ( 0.232 0.632 0.632) 0.924 10.262 ( 1.127 -0.999 -0.647) 1.639 ======================= Grid point 66 (34/40) ======================= q-point: (-0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.285 ( 0.571 5.209 -2.966) 6.021 0.368 ( -1.502 3.277 3.962) 5.356 0.444 ( -1.174 1.670 -1.767) 2.701 0.477 ( -2.357 3.669 0.951) 4.463 0.513 ( -0.507 -2.217 0.616) 2.357 0.586 ( -0.086 1.549 1.113) 1.909 0.595 ( -0.405 -2.076 0.702) 2.228 0.672 ( -0.551 0.639 -4.951) 5.023 0.690 ( 0.647 1.086 1.176) 1.726 0.733 ( -2.349 -0.568 2.384) 3.395 0.740 ( 0.243 2.587 -0.885) 2.745 0.764 ( -4.684 2.392 1.325) 5.424 0.868 ( -0.924 -0.113 -2.282) 2.464 0.890 ( -2.323 -0.469 0.773) 2.493 0.962 ( -0.349 1.752 1.136) 2.117 0.971 ( 1.642 -0.269 0.375) 1.706 0.987 ( 0.667 -1.137 -0.038) 1.319 1.046 ( -0.229 -0.463 1.709) 1.786 1.063 ( -0.815 0.729 -3.089) 3.277 1.083 ( -0.016 2.091 0.008) 2.091 1.148 ( 1.500 0.109 -1.499) 2.123 1.178 ( 0.310 0.089 0.476) 0.575 1.212 ( 0.422 -1.253 0.107) 1.327 1.224 ( 0.627 -0.566 0.236) 0.877 1.242 ( 1.392 -0.137 0.765) 1.595 1.250 ( 1.065 -1.205 -0.551) 1.700 1.317 ( 1.347 0.893 -1.039) 1.921 1.320 ( 1.525 0.555 -0.016) 1.623 1.345 ( 2.026 0.073 0.814) 2.184 1.376 ( -0.608 -0.573 -0.542) 0.995 1.417 ( 0.580 0.257 1.604) 1.725 1.446 ( -0.635 -1.210 -0.931) 1.654 1.499 ( -1.853 -0.073 0.139) 1.859 1.521 ( -0.794 -0.910 -0.076) 1.210 1.557 ( 0.419 0.982 -0.236) 1.093 1.586 ( -1.162 0.017 -0.128) 1.169 1.659 ( -1.271 1.435 -0.050) 1.918 1.742 ( -1.445 -1.339 -1.110) 2.261 1.774 ( 0.780 -1.276 2.028) 2.519 1.815 ( 0.846 -1.942 -0.059) 2.119 1.889 ( 1.643 0.886 0.498) 1.932 1.936 ( 1.724 -0.227 0.096) 1.741 1.971 ( 1.181 0.622 0.631) 1.476 2.009 ( 1.413 -0.602 -0.856) 1.758 2.181 ( 0.167 -0.323 0.839) 0.914 2.182 ( 0.381 -0.547 0.915) 1.131 2.221 ( 0.545 0.506 -1.616) 1.779 2.231 ( 0.497 -0.228 -1.274) 1.386 2.289 ( 0.024 0.841 0.846) 1.193 2.321 ( -1.644 -0.297 0.497) 1.742 2.349 ( -1.989 -0.141 0.671) 2.104 2.364 ( -0.049 -0.497 -0.099) 0.509 2.375 ( -0.018 0.030 0.734) 0.735 2.394 ( -1.131 -0.589 -0.570) 1.397 2.413 ( -1.918 -0.680 -0.081) 2.037 2.429 ( -1.902 -1.016 -1.249) 2.492 4.219 ( -0.119 0.046 0.512) 0.528 4.225 ( 0.069 -0.214 0.079) 0.238 4.235 ( 0.188 0.280 -0.248) 0.419 4.248 ( -0.076 -0.287 -0.333) 0.446 9.654 ( 0.642 -0.285 -1.440) 1.602 9.687 ( -0.567 -0.454 0.597) 0.940 9.756 ( 0.401 0.725 0.123) 0.838 9.791 ( -1.453 -0.409 1.327) 2.010 9.803 ( -0.206 -1.556 1.615) 2.252 9.848 ( -1.606 -2.598 -0.211) 3.061 9.934 ( -2.173 -0.505 -1.445) 2.658 9.965 ( -3.776 -1.805 0.912) 4.283 10.163 ( 0.597 3.182 -0.147) 3.241 10.217 ( 0.094 1.565 -1.720) 2.328 10.256 ( 2.438 1.265 0.564) 2.804 10.289 ( 1.097 -1.003 0.572) 1.592 ======================= Grid point 67 (35/40) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( -1.201 -0.810 -1.150) 1.849 0.355 ( -1.201 0.810 -1.150) 1.849 0.463 ( -0.181 -1.896 3.145) 3.677 0.463 ( -0.181 1.896 3.145) 3.677 0.523 ( 0.700 -1.545 -0.901) 1.921 0.523 ( 0.700 1.545 -0.901) 1.921 0.655 ( 1.327 -2.508 -1.537) 3.227 0.655 ( 1.327 2.508 -1.537) 3.227 0.724 ( 1.164 -1.594 -0.489) 2.033 0.724 ( 1.164 1.594 -0.489) 2.033 0.752 ( -1.748 -1.327 0.405) 2.232 0.752 ( -1.748 1.327 0.405) 2.232 0.838 ( -0.287 -0.702 0.729) 1.052 0.838 ( -0.287 0.702 0.729) 1.052 0.980 ( -0.768 -0.230 1.496) 1.698 0.980 ( -0.768 0.230 1.496) 1.698 1.011 ( -0.137 -1.201 1.394) 1.846 1.011 ( -0.137 1.201 1.394) 1.846 1.091 ( 0.759 -1.781 -3.861) 4.319 1.091 ( 0.759 1.781 -3.861) 4.319 1.185 ( 0.675 -1.764 1.286) 2.285 1.185 ( 0.675 1.764 1.286) 2.285 1.206 ( -0.498 -0.693 -0.573) 1.028 1.206 ( -0.498 0.693 -0.573) 1.028 1.249 ( 0.147 -0.295 0.338) 0.472 1.249 ( 0.147 0.295 0.338) 0.472 1.332 ( -1.470 -0.314 -0.559) 1.604 1.332 ( -1.470 0.314 -0.559) 1.604 1.371 ( 1.385 -0.812 -0.076) 1.607 1.371 ( 1.385 0.812 -0.076) 1.607 1.417 ( -0.261 -0.745 0.004) 0.789 1.417 ( -0.261 0.745 0.004) 0.789 1.498 ( 0.113 -0.451 0.266) 0.536 1.498 ( 0.113 0.451 0.266) 0.536 1.566 ( -0.251 -0.215 -0.298) 0.445 1.566 ( -0.251 0.215 -0.298) 0.445 1.695 ( 0.214 -0.928 0.281) 0.993 1.695 ( 0.214 0.928 0.281) 0.993 1.783 ( -0.103 -1.002 -0.053) 1.008 1.783 ( -0.103 1.002 -0.053) 1.008 1.953 ( 0.696 -1.169 1.348) 1.916 1.953 ( 0.696 1.169 1.348) 1.916 1.998 ( -0.491 -1.288 -0.867) 1.629 1.998 ( -0.491 1.288 -0.867) 1.629 2.183 ( 0.022 -0.192 1.057) 1.074 2.183 ( 0.022 0.192 1.057) 1.074 2.228 ( -0.411 -0.083 -1.639) 1.691 2.228 ( -0.411 0.083 -1.639) 1.691 2.297 ( 0.350 -0.154 0.371) 0.533 2.297 ( 0.350 0.154 0.371) 0.533 2.350 ( -0.146 -1.356 1.111) 1.759 2.350 ( -0.146 1.356 1.111) 1.759 2.363 ( 0.126 -0.477 -0.276) 0.566 2.363 ( 0.126 0.477 -0.276) 0.566 2.391 ( -0.082 -0.747 -0.803) 1.100 2.391 ( -0.082 0.747 -0.803) 1.100 4.222 ( 0.005 -0.224 0.281) 0.359 4.222 ( 0.005 0.224 0.281) 0.359 4.242 ( -0.000 -0.164 -0.279) 0.323 4.242 ( -0.000 0.164 -0.279) 0.323 9.686 ( 1.112 -0.233 0.335) 1.184 9.686 ( 1.112 0.233 0.335) 1.184 9.724 ( -2.146 -0.461 -0.777) 2.328 9.724 ( -2.146 0.461 -0.777) 2.328 9.825 ( 0.960 -0.622 1.163) 1.631 9.825 ( 0.960 0.622 1.163) 1.631 9.894 ( 0.082 -1.326 -0.259) 1.354 9.894 ( 0.082 1.326 -0.259) 1.354 10.227 ( 0.103 -0.914 -0.697) 1.154 10.227 ( 0.103 0.914 -0.697) 1.154 10.290 ( -0.129 -0.414 0.506) 0.667 10.290 ( -0.129 0.414 0.506) 0.667 ======================= Grid point 69 (36/40) ======================= q-point: ( 0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( 1.188 -2.025 -0.237) 2.360 0.351 ( 1.188 2.025 -0.237) 2.360 0.481 ( 1.428 -0.642 1.314) 2.044 0.481 ( 1.428 0.642 1.314) 2.044 0.551 ( 1.702 -2.224 -0.596) 2.864 0.551 ( 1.702 2.224 -0.596) 2.864 0.664 ( -2.199 -2.173 1.116) 3.287 0.664 ( -2.199 2.173 1.116) 3.287 0.705 ( 0.161 -2.104 -2.515) 3.282 0.705 ( 0.161 2.104 -2.515) 3.282 0.787 ( 3.665 -1.423 -0.684) 3.991 0.787 ( 3.665 1.423 -0.684) 3.991 0.860 ( 1.787 -1.603 2.041) 3.151 0.860 ( 1.787 1.603 2.041) 3.151 0.960 ( -0.876 -0.675 0.348) 1.159 0.960 ( -0.876 0.675 0.348) 1.159 1.010 ( -0.092 -1.047 1.006) 1.455 1.010 ( -0.092 1.047 1.006) 1.455 1.100 ( 0.335 -1.811 -2.132) 2.817 1.100 ( 0.335 1.811 -2.132) 2.817 1.174 ( -1.015 -2.180 -0.415) 2.440 1.174 ( -1.015 2.180 -0.415) 2.440 1.206 ( 0.434 -1.279 0.461) 1.427 1.206 ( 0.434 1.279 0.461) 1.427 1.231 ( -2.211 -0.852 0.548) 2.433 1.231 ( -2.211 0.852 0.548) 2.433 1.315 ( -0.465 -0.247 0.152) 0.548 1.315 ( -0.465 0.247 0.152) 0.548 1.369 ( -1.121 -1.160 -1.254) 2.043 1.369 ( -1.121 1.160 -1.254) 2.043 1.425 ( 0.640 -0.886 0.747) 1.324 1.425 ( 0.640 0.886 0.747) 1.324 1.507 ( 0.738 -0.290 0.121) 0.802 1.507 ( 0.738 0.290 0.121) 0.802 1.571 ( 0.593 -0.875 -0.078) 1.060 1.571 ( 0.593 0.875 -0.078) 1.060 1.703 ( 0.626 -1.407 -0.195) 1.552 1.703 ( 0.626 1.407 -0.195) 1.552 1.781 ( -0.094 -0.118 0.204) 0.254 1.781 ( -0.094 0.118 0.204) 0.254 1.927 ( -2.421 -1.151 0.349) 2.704 1.927 ( -2.421 1.151 0.349) 2.704 1.982 ( -0.794 -1.305 -0.230) 1.545 1.982 ( -0.794 1.305 -0.230) 1.545 2.179 ( -0.608 -0.389 1.104) 1.319 2.179 ( -0.608 0.389 1.104) 1.319 2.214 ( -0.365 -0.023 -1.043) 1.106 2.214 ( -0.365 0.023 -1.043) 1.106 2.324 ( 1.608 -0.523 -0.446) 1.749 2.324 ( 1.608 0.523 -0.446) 1.749 2.349 ( -0.327 -0.712 0.976) 1.252 2.349 ( -0.327 0.712 0.976) 1.252 2.372 ( 0.333 -0.448 -0.011) 0.559 2.372 ( 0.333 0.448 -0.011) 0.559 2.414 ( 2.425 -0.388 -0.539) 2.514 2.414 ( 2.425 0.388 -0.539) 2.514 4.222 ( 0.012 -0.265 0.279) 0.385 4.222 ( 0.012 0.265 0.279) 0.385 4.241 ( -0.062 -0.050 -0.283) 0.294 4.241 ( -0.062 0.050 -0.283) 0.294 9.668 ( -0.995 -1.839 -0.894) 2.274 9.668 ( -0.995 1.839 -0.894) 2.274 9.743 ( 1.550 -0.744 2.316) 2.884 9.743 ( 1.550 0.744 2.316) 2.884 9.833 ( 0.586 -0.919 -0.487) 1.194 9.833 ( 0.586 0.919 -0.487) 1.194 9.940 ( 3.413 -1.915 -0.442) 3.938 9.940 ( 3.413 1.915 -0.442) 3.938 10.217 ( -0.986 -1.159 -0.721) 1.683 10.217 ( -0.986 1.159 -0.721) 1.683 10.273 ( -1.316 -1.964 0.417) 2.400 10.273 ( -1.316 1.964 0.417) 2.400 ======================= Grid point 71 (37/40) ======================= q-point: ( 0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( 1.841 -1.806 0.078) 2.580 0.388 ( 1.841 1.806 0.078) 2.580 0.502 ( -0.676 -2.058 -2.807) 3.545 0.502 ( -0.676 2.058 -2.807) 3.545 0.574 ( 1.089 -1.029 1.895) 2.416 0.574 ( 1.089 1.029 1.895) 2.416 0.635 ( 0.355 -1.813 2.127) 2.817 0.635 ( 0.355 1.813 2.127) 2.817 0.719 ( 0.866 -1.741 -1.769) 2.629 0.719 ( 0.866 1.741 -1.769) 2.629 0.849 ( 2.749 -2.622 -0.334) 3.814 0.849 ( 2.749 2.622 -0.334) 3.814 0.894 ( 0.108 -0.853 0.893) 1.240 0.894 ( 0.108 0.853 0.893) 1.240 0.958 ( 0.382 -0.897 0.371) 1.044 0.958 ( 0.382 0.897 0.371) 1.044 1.010 ( -0.271 -0.829 -0.079) 0.876 1.010 ( -0.271 0.829 -0.079) 0.876 1.102 ( 0.664 -2.226 -0.914) 2.497 1.102 ( 0.664 2.226 -0.914) 2.497 1.158 ( -2.583 -0.085 0.823) 2.713 1.158 ( -2.583 0.085 0.823) 2.713 1.172 ( -0.267 -1.971 -0.502) 2.051 1.172 ( -0.267 1.971 -0.502) 2.051 1.220 ( 0.080 -0.824 -0.021) 0.828 1.220 ( 0.080 0.824 -0.021) 0.828 1.291 ( -1.495 -1.110 0.023) 1.862 1.291 ( -1.495 1.110 0.023) 1.862 1.350 ( -0.327 -1.272 -0.823) 1.550 1.350 ( -0.327 1.272 -0.823) 1.550 1.434 ( 0.187 -1.135 0.873) 1.444 1.434 ( 0.187 1.135 0.873) 1.444 1.523 ( 0.636 -0.979 0.008) 1.167 1.523 ( 0.636 0.979 0.008) 1.167 1.577 ( -0.164 -1.215 0.027) 1.226 1.577 ( -0.164 1.215 0.027) 1.226 1.723 ( 1.175 -1.640 -0.140) 2.022 1.723 ( 1.175 1.640 -0.140) 2.022 1.774 ( -0.591 -0.378 -0.546) 0.889 1.774 ( -0.591 0.378 -0.546) 0.889 1.895 ( -0.599 -1.101 1.288) 1.797 1.895 ( -0.599 1.101 1.288) 1.797 1.964 ( -0.695 -0.796 -0.888) 1.380 1.964 ( -0.695 0.796 -0.888) 1.380 2.165 ( -0.761 -0.328 0.765) 1.128 2.165 ( -0.761 0.328 0.765) 1.128 2.207 ( -0.160 -0.164 -0.533) 0.580 2.207 ( -0.160 0.164 -0.533) 0.580 2.337 ( -0.612 -0.171 1.216) 1.372 2.337 ( -0.612 0.171 1.216) 1.372 2.347 ( 0.403 -0.763 -1.133) 1.424 2.347 ( 0.403 0.763 -1.133) 1.424 2.388 ( 1.084 -0.274 0.314) 1.162 2.388 ( 1.084 0.274 0.314) 1.162 2.459 ( 1.493 -0.627 -0.392) 1.666 2.459 ( 1.493 0.627 -0.392) 1.666 4.224 ( 0.057 -0.326 0.331) 0.468 4.224 ( 0.057 0.326 0.331) 0.468 4.238 ( -0.108 -0.194 -0.340) 0.406 4.238 ( -0.108 0.194 -0.340) 0.406 9.664 ( 0.600 -2.370 -0.020) 2.445 9.664 ( 0.600 2.370 -0.020) 2.445 9.753 ( -0.883 -1.309 0.714) 1.733 9.753 ( -0.883 1.309 0.714) 1.733 9.863 ( 1.868 -1.448 0.656) 2.453 9.863 ( 1.868 1.448 0.656) 2.453 10.008 ( 2.719 -1.517 -0.959) 3.258 10.008 ( 2.719 1.517 -0.959) 3.258 10.189 ( -1.270 -1.975 0.560) 2.414 10.189 ( -1.270 1.975 0.560) 2.414 10.248 ( -0.923 -2.278 -0.858) 2.604 10.248 ( -0.923 2.278 -0.858) 2.604 ======================= Grid point 73 (38/40) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.416 ( 0.420 -2.293 0.848) 2.480 0.416 ( 0.420 2.293 0.848) 2.480 0.462 ( -1.037 -2.698 -2.998) 4.164 0.462 ( -1.037 2.698 -2.998) 4.164 0.607 ( 0.247 -1.380 2.823) 3.152 0.607 ( 0.247 1.380 2.823) 3.152 0.645 ( 0.076 -0.566 -0.748) 0.941 0.645 ( 0.076 0.566 -0.748) 0.941 0.736 ( 0.543 -2.004 0.756) 2.209 0.736 ( 0.543 2.004 0.756) 2.209 0.868 ( -0.959 -0.411 -1.049) 1.479 0.868 ( -0.959 0.411 -1.049) 1.479 0.917 ( 1.569 -1.257 -0.746) 2.144 0.917 ( 1.569 1.257 -0.746) 2.144 0.952 ( 0.142 -0.995 0.906) 1.353 0.952 ( 0.142 0.995 0.906) 1.353 0.996 ( -0.919 -1.512 0.360) 1.806 0.996 ( -0.919 1.512 0.360) 1.806 1.097 ( -0.246 -1.124 -1.081) 1.578 1.097 ( -0.246 1.124 -1.081) 1.578 1.131 ( -0.615 -0.746 1.715) 1.969 1.131 ( -0.615 0.746 1.715) 1.969 1.183 ( 1.137 -1.460 -1.531) 2.402 1.183 ( 1.137 1.460 -1.531) 2.402 1.226 ( 0.229 -0.670 0.466) 0.848 1.226 ( 0.229 0.670 0.466) 0.848 1.268 ( -0.363 -1.557 -0.256) 1.619 1.268 ( -0.363 1.557 -0.256) 1.619 1.342 ( -0.170 -1.175 -0.641) 1.349 1.342 ( -0.170 1.175 -0.641) 1.349 1.440 ( 0.167 -0.757 0.818) 1.127 1.440 ( 0.167 0.757 0.818) 1.127 1.529 ( -0.385 -0.852 0.176) 0.951 1.529 ( -0.385 0.852 0.176) 0.951 1.573 ( 0.239 -0.598 -0.032) 0.645 1.573 ( 0.239 0.598 -0.032) 0.645 1.743 ( 0.595 -1.113 0.283) 1.293 1.743 ( 0.595 1.113 0.283) 1.294 1.758 ( -0.784 -0.684 -1.020) 1.457 1.758 ( -0.784 0.684 -1.020) 1.457 1.894 ( -0.236 -0.394 2.100) 2.150 1.894 ( -0.236 0.394 2.100) 2.150 1.956 ( 0.274 -0.462 -1.661) 1.746 1.956 ( 0.274 0.462 -1.661) 1.746 2.157 ( -0.041 -0.177 0.577) 0.605 2.157 ( -0.041 0.177 0.577) 0.605 2.207 ( 0.289 -0.211 -0.482) 0.600 2.207 ( 0.289 0.211 -0.482) 0.600 2.325 ( -0.659 -0.712 1.293) 1.617 2.325 ( -0.659 0.712 1.293) 1.617 2.354 ( 0.543 -1.037 -1.162) 1.650 2.354 ( 0.543 1.037 -1.162) 1.650 2.402 ( -0.080 -0.367 0.480) 0.610 2.402 ( -0.080 0.367 0.480) 0.610 2.473 ( 0.033 -0.193 -0.441) 0.483 2.473 ( 0.033 0.193 -0.441) 0.483 4.224 ( -0.124 -0.345 0.401) 0.543 4.224 ( -0.124 0.345 0.401) 0.543 4.237 ( 0.122 -0.292 -0.411) 0.518 4.237 ( 0.122 0.292 -0.411) 0.518 9.686 ( 1.161 -1.497 0.510) 1.962 9.686 ( 1.161 1.497 0.510) 1.962 9.724 ( -1.321 -0.751 -0.321) 1.553 9.724 ( -1.321 0.751 -0.321) 1.553 9.889 ( 0.046 -0.951 1.329) 1.635 9.889 ( 0.046 0.951 1.329) 1.635 10.036 ( -0.078 -1.175 -1.270) 1.732 10.036 ( -0.078 1.175 -1.270) 1.732 10.181 ( 0.408 -1.438 1.576) 2.172 10.181 ( 0.408 1.438 1.576) 2.172 10.232 ( -0.227 -1.663 -1.761) 2.432 10.232 ( -0.227 1.663 -1.761) 2.432 ======================= Grid point 75 (39/40) ======================= q-point: (-0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( -1.102 -3.425 -0.039) 3.598 0.405 ( -1.102 3.425 -0.039) 3.598 0.463 ( 0.739 -2.159 -1.304) 2.628 0.463 ( 0.739 2.159 -1.304) 2.628 0.588 ( -2.218 -0.749 3.120) 3.901 0.588 ( -2.218 0.749 3.120) 3.901 0.641 ( -0.069 -2.566 -1.207) 2.837 0.641 ( -0.069 2.566 -1.207) 2.837 0.722 ( -1.421 -2.206 -0.841) 2.755 0.722 ( -1.421 2.206 -0.841) 2.755 0.846 ( -1.422 -3.132 0.069) 3.440 0.846 ( -1.422 3.132 0.069) 3.440 0.914 ( -1.171 -0.864 -1.006) 1.769 0.914 ( -1.171 0.864 -1.006) 1.769 0.956 ( -0.625 -1.512 0.431) 1.692 0.956 ( -0.625 1.512 0.431) 1.692 0.999 ( 1.160 -1.847 1.487) 2.640 0.999 ( 1.160 1.847 1.487) 2.640 1.101 ( -0.035 -1.594 -1.364) 2.098 1.101 ( -0.035 1.594 -1.364) 2.098 1.152 ( 2.148 -1.127 0.564) 2.491 1.152 ( 2.148 1.127 0.564) 2.491 1.188 ( 0.095 -1.308 -0.807) 1.540 1.188 ( 0.095 1.308 -0.807) 1.540 1.220 ( -0.348 -1.116 0.015) 1.169 1.220 ( -0.348 1.116 0.015) 1.169 1.285 ( 1.649 -0.379 0.380) 1.734 1.285 ( 1.649 0.379 0.380) 1.734 1.349 ( 0.869 -1.345 -0.642) 1.726 1.349 ( 0.869 1.345 -0.642) 1.726 1.437 ( -0.729 -1.148 0.687) 1.524 1.437 ( -0.729 1.148 0.687) 1.524 1.516 ( -0.504 -0.873 0.332) 1.062 1.516 ( -0.504 0.873 0.332) 1.062 1.582 ( 0.258 -1.222 -0.247) 1.273 1.582 ( 0.258 1.222 -0.247) 1.273 1.728 ( -1.586 -1.435 -0.520) 2.201 1.728 ( -1.586 1.435 -0.520) 2.201 1.760 ( 0.862 -1.108 0.394) 1.458 1.760 ( 0.862 1.108 0.394) 1.458 1.893 ( 0.104 -0.659 1.233) 1.402 1.893 ( 0.104 0.659 1.233) 1.402 1.968 ( 1.052 -0.894 -0.984) 1.695 1.968 ( 1.052 0.894 -0.984) 1.695 2.165 ( 0.530 -0.117 0.631) 0.832 2.165 ( 0.530 0.117 0.631) 0.832 2.217 ( 0.670 -0.170 -0.956) 1.180 2.217 ( 0.670 0.170 -0.956) 1.180 2.318 ( -0.305 -1.300 1.087) 1.722 2.318 ( -0.305 1.300 1.087) 1.722 2.361 ( 0.069 -0.279 -0.636) 0.698 2.361 ( 0.069 0.279 -0.636) 0.698 2.389 ( -0.862 -0.310 0.250) 0.949 2.389 ( -0.862 0.310 0.250) 0.949 2.459 ( -1.456 -0.170 -0.367) 1.511 2.459 ( -1.456 0.170 -0.367) 1.511 4.222 ( -0.134 -0.173 0.361) 0.422 4.222 ( -0.134 0.173 0.361) 0.422 4.240 ( 0.182 -0.405 -0.363) 0.573 4.240 ( 0.182 0.405 -0.363) 0.573 9.679 ( -1.066 -1.790 -1.310) 2.461 9.679 ( -1.066 1.790 -1.310) 2.461 9.737 ( 1.740 -1.666 2.026) 3.147 9.737 ( 1.740 1.666 2.026) 3.147 9.865 ( -2.432 -0.865 0.588) 2.648 9.865 ( -2.432 0.865 0.588) 2.648 10.002 ( -2.681 -1.387 -0.682) 3.095 10.002 ( -2.681 1.387 -0.682) 3.095 10.205 ( 1.182 -1.116 0.036) 1.626 10.205 ( 1.182 1.116 0.036) 1.626 10.236 ( 1.119 -0.732 -0.557) 1.449 10.236 ( 1.119 0.732 -0.557) 1.449 ======================= Grid point 77 (40/40) ======================= q-point: (-0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( -0.842 -2.771 -1.959) 3.496 0.380 ( -0.842 2.771 -1.959) 3.496 0.471 ( -0.213 -1.443 0.754) 1.642 0.471 ( -0.213 1.443 0.754) 1.642 0.537 ( -2.424 -2.426 2.611) 4.311 0.537 ( -2.424 2.426 2.611) 4.311 0.645 ( 0.306 -2.596 -1.769) 3.157 0.645 ( 0.306 2.596 -1.769) 3.157 0.708 ( 0.469 -1.017 0.652) 1.296 0.708 ( 0.469 1.017 0.652) 1.296 0.792 ( -2.920 -1.318 -0.624) 3.264 0.792 ( -2.920 1.318 -0.624) 3.264 0.870 ( -2.162 -0.995 -0.080) 2.381 0.870 ( -2.162 0.995 -0.080) 2.381 0.969 ( 1.180 -0.405 0.133) 1.255 0.969 ( 1.180 0.405 0.133) 1.255 1.015 ( -0.180 -2.304 1.930) 3.011 1.015 ( -0.180 2.304 1.930) 3.011 1.093 ( -0.188 -1.573 -2.968) 3.364 1.093 ( -0.188 1.573 -2.968) 3.364 1.163 ( 0.714 -1.740 0.738) 2.020 1.163 ( 0.714 1.740 0.738) 2.020 1.205 ( -0.080 -0.796 0.402) 0.895 1.205 ( -0.080 0.796 0.402) 0.895 1.238 ( 1.629 -0.047 -0.082) 1.632 1.238 ( 1.629 0.047 -0.082) 1.632 1.328 ( 2.198 -0.231 0.011) 2.210 1.328 ( 2.198 0.231 0.011) 2.210 1.358 ( -0.276 -1.169 -1.197) 1.696 1.358 ( -0.276 1.169 -1.197) 1.696 1.424 ( -0.431 -0.726 0.839) 1.190 1.424 ( -0.431 0.726 0.839) 1.190 1.504 ( -0.728 -0.547 0.234) 0.940 1.504 ( -0.728 0.547 0.234) 0.940 1.578 ( -0.547 -0.826 -0.413) 1.073 1.578 ( -0.547 0.826 -0.413) 1.073 1.699 ( -0.827 -2.145 0.043) 2.299 1.699 ( -0.827 2.145 0.043) 2.299 1.779 ( 0.600 -1.232 0.342) 1.413 1.779 ( 0.600 1.232 0.342) 1.413 1.915 ( 1.808 -1.381 0.887) 2.442 1.915 ( 1.808 1.381 0.887) 2.442 1.991 ( 1.102 -1.055 -0.518) 1.611 1.991 ( 1.102 1.055 -0.518) 1.611 2.177 ( 0.376 -0.014 0.802) 0.886 2.177 ( 0.376 0.014 0.802) 0.886 2.227 ( 0.542 -0.153 -1.437) 1.543 2.227 ( 0.542 0.153 -1.437) 1.543 2.309 ( -0.875 -0.881 0.595) 1.377 2.309 ( -0.875 0.881 0.595) 1.377 2.351 ( -0.432 -0.417 0.612) 0.857 2.351 ( -0.432 0.417 0.612) 0.857 2.379 ( -0.508 -0.494 -0.309) 0.773 2.379 ( -0.508 0.494 -0.309) 0.773 2.413 ( -2.219 -0.454 -0.505) 2.321 2.413 ( -2.219 0.454 -0.505) 2.321 4.221 ( -0.013 -0.121 0.316) 0.339 4.221 ( -0.013 0.121 0.316) 0.339 4.242 ( 0.066 -0.322 -0.312) 0.453 4.242 ( 0.066 0.322 -0.312) 0.453 9.666 ( 0.240 -1.171 -0.615) 1.344 9.666 ( 0.240 1.171 -0.615) 1.344 9.776 ( 0.553 -1.029 0.869) 1.456 9.776 ( 0.553 1.029 0.869) 1.456 9.804 ( -2.191 -1.420 0.587) 2.676 9.804 ( -2.191 1.420 0.587) 2.676 9.935 ( -3.122 -0.772 -0.221) 3.224 9.935 ( -3.122 0.772 -0.221) 3.224 10.221 ( 0.592 -1.743 -0.905) 2.051 10.221 ( 0.592 1.743 -0.905) 2.051 10.272 ( 1.639 -0.612 0.487) 1.816 10.272 ( 1.639 0.612 0.487) 1.816 =================== 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 3/7776 10.0 1.023 0.939 1.115 0.000 -0.437 0.000 3/7776 20.0 0.438 0.359 0.446 0.000 -0.163 0.000 3/7776 30.0 0.286 0.225 0.284 0.000 -0.097 0.000 3/7776 40.0 0.216 0.166 0.212 0.000 -0.069 0.000 3/7776 50.0 0.174 0.133 0.171 0.000 -0.054 0.000 3/7776 60.0 0.146 0.111 0.144 0.000 -0.045 0.000 3/7776 70.0 0.126 0.096 0.125 0.000 -0.038 0.000 3/7776 80.0 0.111 0.085 0.111 0.000 -0.033 0.000 3/7776 90.0 0.100 0.076 0.100 0.000 -0.029 0.000 3/7776 100.0 0.091 0.069 0.091 0.000 -0.026 0.000 3/7776 110.0 0.083 0.064 0.084 0.000 -0.024 0.000 3/7776 120.0 0.077 0.059 0.078 0.000 -0.022 0.000 3/7776 130.0 0.072 0.055 0.073 0.000 -0.020 0.000 3/7776 140.0 0.067 0.052 0.068 0.000 -0.019 0.000 3/7776 150.0 0.063 0.049 0.064 0.000 -0.017 0.000 3/7776 160.0 0.060 0.046 0.061 0.000 -0.016 0.000 3/7776 170.0 0.056 0.043 0.058 0.000 -0.015 0.000 3/7776 180.0 0.054 0.041 0.055 0.000 -0.014 0.000 3/7776 190.0 0.051 0.039 0.052 0.000 -0.014 0.000 3/7776 200.0 0.049 0.038 0.050 0.000 -0.013 0.000 3/7776 210.0 0.046 0.036 0.048 0.000 -0.012 0.000 3/7776 220.0 0.044 0.034 0.046 0.000 -0.012 0.000 3/7776 230.0 0.043 0.033 0.044 0.000 -0.011 0.000 3/7776 240.0 0.041 0.032 0.042 0.000 -0.011 0.000 3/7776 250.0 0.039 0.031 0.041 0.000 -0.010 0.000 3/7776 260.0 0.038 0.030 0.039 0.000 -0.010 0.000 3/7776 270.0 0.037 0.029 0.038 0.000 -0.010 0.000 3/7776 280.0 0.035 0.028 0.037 0.000 -0.009 0.000 3/7776 290.0 0.034 0.027 0.035 0.000 -0.009 0.000 3/7776 300.0 0.033 0.026 0.034 0.000 -0.009 0.000 3/7776 310.0 0.032 0.025 0.033 0.000 -0.008 0.000 3/7776 320.0 0.031 0.024 0.032 0.000 -0.008 0.000 3/7776 330.0 0.030 0.024 0.031 0.000 -0.008 0.000 3/7776 340.0 0.029 0.023 0.030 0.000 -0.008 0.000 3/7776 350.0 0.029 0.022 0.030 0.000 -0.007 0.000 3/7776 360.0 0.028 0.022 0.029 0.000 -0.007 0.000 3/7776 370.0 0.027 0.021 0.028 0.000 -0.007 0.000 3/7776 380.0 0.026 0.021 0.027 0.000 -0.007 0.000 3/7776 390.0 0.026 0.020 0.027 0.000 -0.007 0.000 3/7776 400.0 0.025 0.020 0.026 0.000 -0.006 0.000 3/7776 410.0 0.025 0.019 0.025 0.000 -0.006 0.000 3/7776 420.0 0.024 0.019 0.025 0.000 -0.006 0.000 3/7776 430.0 0.023 0.018 0.024 0.000 -0.006 0.000 3/7776 440.0 0.023 0.018 0.024 0.000 -0.006 0.000 3/7776 450.0 0.022 0.018 0.023 0.000 -0.006 0.000 3/7776 460.0 0.022 0.017 0.023 0.000 -0.006 0.000 3/7776 470.0 0.021 0.017 0.022 0.000 -0.005 0.000 3/7776 480.0 0.021 0.016 0.022 0.000 -0.005 0.000 3/7776 490.0 0.021 0.016 0.021 0.000 -0.005 0.000 3/7776 500.0 0.020 0.016 0.021 0.000 -0.005 0.000 3/7776 510.0 0.020 0.016 0.021 0.000 -0.005 0.000 3/7776 520.0 0.019 0.015 0.020 0.000 -0.005 0.000 3/7776 530.0 0.019 0.015 0.020 0.000 -0.005 0.000 3/7776 540.0 0.019 0.015 0.019 0.000 -0.005 0.000 3/7776 550.0 0.018 0.014 0.019 0.000 -0.005 0.000 3/7776 560.0 0.018 0.014 0.019 0.000 -0.005 0.000 3/7776 570.0 0.018 0.014 0.018 0.000 -0.005 0.000 3/7776 580.0 0.017 0.014 0.018 0.000 -0.004 0.000 3/7776 590.0 0.017 0.013 0.018 0.000 -0.004 0.000 3/7776 600.0 0.017 0.013 0.018 0.000 -0.004 0.000 3/7776 610.0 0.017 0.013 0.017 0.000 -0.004 0.000 3/7776 620.0 0.016 0.013 0.017 0.000 -0.004 0.000 3/7776 630.0 0.016 0.013 0.017 0.000 -0.004 0.000 3/7776 640.0 0.016 0.012 0.016 0.000 -0.004 0.000 3/7776 650.0 0.016 0.012 0.016 0.000 -0.004 0.000 3/7776 660.0 0.015 0.012 0.016 0.000 -0.004 0.000 3/7776 670.0 0.015 0.012 0.016 0.000 -0.004 0.000 3/7776 680.0 0.015 0.012 0.015 0.000 -0.004 0.000 3/7776 690.0 0.015 0.012 0.015 0.000 -0.004 0.000 3/7776 700.0 0.015 0.011 0.015 0.000 -0.004 0.000 3/7776 710.0 0.014 0.011 0.015 0.000 -0.004 0.000 3/7776 720.0 0.014 0.011 0.015 0.000 -0.004 0.000 3/7776 730.0 0.014 0.011 0.014 0.000 -0.004 0.000 3/7776 740.0 0.014 0.011 0.014 0.000 -0.003 0.000 3/7776 750.0 0.014 0.011 0.014 0.000 -0.003 0.000 3/7776 760.0 0.013 0.010 0.014 0.000 -0.003 0.000 3/7776 770.0 0.013 0.010 0.014 0.000 -0.003 0.000 3/7776 780.0 0.013 0.010 0.014 0.000 -0.003 0.000 3/7776 790.0 0.013 0.010 0.013 0.000 -0.003 0.000 3/7776 800.0 0.013 0.010 0.013 0.000 -0.003 0.000 3/7776 810.0 0.013 0.010 0.013 0.000 -0.003 0.000 3/7776 820.0 0.012 0.010 0.013 0.000 -0.003 0.000 3/7776 830.0 0.012 0.010 0.013 0.000 -0.003 0.000 3/7776 840.0 0.012 0.010 0.013 0.000 -0.003 0.000 3/7776 850.0 0.012 0.009 0.012 0.000 -0.003 0.000 3/7776 860.0 0.012 0.009 0.012 0.000 -0.003 0.000 3/7776 870.0 0.012 0.009 0.012 0.000 -0.003 0.000 3/7776 880.0 0.012 0.009 0.012 0.000 -0.003 0.000 3/7776 890.0 0.011 0.009 0.012 0.000 -0.003 0.000 3/7776 900.0 0.011 0.009 0.012 0.000 -0.003 0.000 3/7776 910.0 0.011 0.009 0.012 0.000 -0.003 0.000 3/7776 920.0 0.011 0.009 0.011 0.000 -0.003 0.000 3/7776 930.0 0.011 0.009 0.011 0.000 -0.003 0.000 3/7776 940.0 0.011 0.008 0.011 0.000 -0.003 0.000 3/7776 950.0 0.011 0.008 0.011 0.000 -0.003 0.000 3/7776 960.0 0.011 0.008 0.011 0.000 -0.003 0.000 3/7776 970.0 0.011 0.008 0.011 0.000 -0.003 0.000 3/7776 980.0 0.010 0.008 0.011 0.000 -0.003 0.000 3/7776 990.0 0.010 0.008 0.011 0.000 -0.003 0.000 3/7776 1000.0 0.010 0.008 0.011 0.000 -0.003 0.000 3/7776 Thermal conductivity related properties were written into "kappa-m663.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:16:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|